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 Set 1.1: A 64 LYS NZ :NH3+ 180:sc=-0.00482 (180deg=0) USER MOD Set 1.2: A 74 LYS NZ :NH3+ -141:sc=-0.00599 (180deg=0) USER MOD Set 2.1: A 49 THR OG1 : rot -120:sc= -2.62! USER MOD Set 2.2: A 65 MET CE :methyl -130:sc= -10! (180deg=-11.5!) USER MOD Set 2.3: A 69 ASN : amide:sc= -1.91! C(o=-15!,f=-18!) USER MOD Set 3.1: A 6 HIS : no HE2:sc= -0.401 X(o=-0.62,f=-0.66) USER MOD Set 3.2: A 20 TYR OH : rot 180:sc= -0.219 USER MOD Single : A 7 THR OG1 : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 16 ASN : amide:sc= -1.54! C(o=-1.5!,f=-2!) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 THR OG1 : rot -101:sc= -4.71! USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 SER OG : rot 180:sc= -0.482 USER MOD Single : A 47 ASN : amide:sc= -0.139 X(o=-0.14,f=-0.36) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 ASN :FLIP amide:sc=-0.00895 F(o=-1.9,f=-0.0089) USER MOD Single : A 54 ASN :FLIP amide:sc= -9.36! C(o=-11!,f=-9.4!) USER MOD Single : A 66 THR OG1 : rot 180:sc= 0.0277 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD Single : A 70 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 76 THR OG1 : rot -50:sc= 1.11 USER MOD Single : A 77 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 80 SER OG : rot -102:sc= 0.189 USER MOD Single : A 90 SER OG : rot 180:sc= 0.0242 USER MOD ----------------------------------------------------------------- ATOM 71 N HIS A 6 -8.674 -7.827 -3.794 1.00 0.00 N ATOM 72 CA HIS A 6 -7.836 -7.442 -2.622 1.00 0.00 C ATOM 73 C HIS A 6 -8.398 -6.179 -1.964 1.00 0.00 C ATOM 74 O HIS A 6 -7.739 -5.535 -1.174 1.00 0.00 O ATOM 75 CB HIS A 6 -6.444 -7.178 -3.196 1.00 0.00 C ATOM 76 CG HIS A 6 -5.774 -8.487 -3.511 1.00 0.00 C ATOM 77 ND1 HIS A 6 -5.569 -8.919 -4.812 1.00 0.00 N ATOM 78 CD2 HIS A 6 -5.258 -9.471 -2.702 1.00 0.00 C ATOM 79 CE1 HIS A 6 -4.954 -10.115 -4.749 1.00 0.00 C ATOM 80 NE2 HIS A 6 -4.741 -10.497 -3.487 1.00 0.00 N ATOM 0 HA HIS A 6 -7.817 -8.217 -1.856 1.00 0.00 H new ATOM 0 HB2 HIS A 6 -6.520 -6.570 -4.098 1.00 0.00 H new ATOM 0 HB3 HIS A 6 -5.845 -6.614 -2.481 1.00 0.00 H new ATOM 0 HD1 HIS A 6 -5.835 -8.422 -5.662 1.00 0.00 H new ATOM 0 HD2 HIS A 6 -5.254 -9.451 -1.622 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -4.668 -10.695 -5.614 1.00 0.00 H new ATOM 88 N THR A 7 -9.612 -5.822 -2.283 1.00 0.00 N ATOM 89 CA THR A 7 -10.214 -4.603 -1.672 1.00 0.00 C ATOM 90 C THR A 7 -10.864 -4.953 -0.330 1.00 0.00 C ATOM 91 O THR A 7 -11.442 -6.009 -0.169 1.00 0.00 O ATOM 92 CB THR A 7 -11.269 -4.137 -2.675 1.00 0.00 C ATOM 93 OG1 THR A 7 -10.739 -4.220 -3.991 1.00 0.00 O ATOM 94 CG2 THR A 7 -11.659 -2.688 -2.371 1.00 0.00 C ATOM 0 H THR A 7 -10.212 -6.321 -2.939 1.00 0.00 H new ATOM 0 HA THR A 7 -9.472 -3.829 -1.474 1.00 0.00 H new ATOM 0 HB THR A 7 -12.151 -4.773 -2.597 1.00 0.00 H new ATOM 0 HG1 THR A 7 -11.415 -3.923 -4.635 1.00 0.00 H new ATOM 0 HG21 THR A 7 -12.411 -2.356 -3.086 1.00 0.00 H new ATOM 0 HG22 THR A 7 -12.065 -2.625 -1.362 1.00 0.00 H new ATOM 0 HG23 THR A 7 -10.778 -2.050 -2.448 1.00 0.00 H new ATOM 102 N CYS A 8 -10.774 -4.074 0.631 1.00 0.00 N ATOM 103 CA CYS A 8 -11.390 -4.358 1.964 1.00 0.00 C ATOM 104 C CYS A 8 -12.905 -4.524 1.828 1.00 0.00 C ATOM 105 O CYS A 8 -13.669 -3.708 2.301 1.00 0.00 O ATOM 106 CB CYS A 8 -11.064 -3.140 2.833 1.00 0.00 C ATOM 107 SG CYS A 8 -11.330 -1.617 1.888 1.00 0.00 S ATOM 0 H CYS A 8 -10.302 -3.173 0.554 1.00 0.00 H new ATOM 0 HA CYS A 8 -11.005 -5.281 2.398 1.00 0.00 H new ATOM 0 HB2 CYS A 8 -11.692 -3.140 3.724 1.00 0.00 H new ATOM 0 HB3 CYS A 8 -10.029 -3.191 3.173 1.00 0.00 H new ATOM 112 N ILE A 9 -13.340 -5.576 1.184 1.00 0.00 N ATOM 113 CA ILE A 9 -14.806 -5.805 1.008 1.00 0.00 C ATOM 114 C ILE A 9 -15.538 -4.471 0.861 1.00 0.00 C ATOM 115 O ILE A 9 -16.681 -4.330 1.247 1.00 0.00 O ATOM 116 CB ILE A 9 -15.261 -6.540 2.272 1.00 0.00 C ATOM 117 CG1 ILE A 9 -15.191 -5.593 3.480 1.00 0.00 C ATOM 118 CG2 ILE A 9 -14.363 -7.756 2.511 1.00 0.00 C ATOM 119 CD1 ILE A 9 -13.830 -5.716 4.173 1.00 0.00 C ATOM 0 H ILE A 9 -12.740 -6.290 0.770 1.00 0.00 H new ATOM 0 HA ILE A 9 -15.023 -6.384 0.110 1.00 0.00 H new ATOM 0 HB ILE A 9 -16.290 -6.874 2.143 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -15.350 -4.565 3.155 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -15.988 -5.831 4.184 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -14.689 -8.278 3.411 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -14.429 -8.430 1.657 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -13.331 -7.427 2.635 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -13.794 -5.040 5.027 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -13.687 -6.741 4.516 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -13.039 -5.455 3.470 1.00 0.00 H new ATOM 131 N ASP A 10 -14.883 -3.486 0.307 1.00 0.00 N ATOM 132 CA ASP A 10 -15.536 -2.157 0.139 1.00 0.00 C ATOM 133 C ASP A 10 -15.764 -1.506 1.506 1.00 0.00 C ATOM 134 O ASP A 10 -16.821 -0.974 1.782 1.00 0.00 O ATOM 135 CB ASP A 10 -16.871 -2.453 -0.546 1.00 0.00 C ATOM 136 CG ASP A 10 -17.321 -1.227 -1.342 1.00 0.00 C ATOM 137 OD1 ASP A 10 -16.632 -0.222 -1.283 1.00 0.00 O ATOM 138 OD2 ASP A 10 -18.345 -1.313 -1.998 1.00 0.00 O ATOM 0 H ASP A 10 -13.924 -3.545 -0.036 1.00 0.00 H new ATOM 0 HA ASP A 10 -14.926 -1.467 -0.444 1.00 0.00 H new ATOM 0 HB2 ASP A 10 -16.769 -3.312 -1.209 1.00 0.00 H new ATOM 0 HB3 ASP A 10 -17.624 -2.712 0.198 1.00 0.00 H new ATOM 143 N THR A 11 -14.779 -1.544 2.363 1.00 0.00 N ATOM 144 CA THR A 11 -14.940 -0.927 3.711 1.00 0.00 C ATOM 145 C THR A 11 -15.073 0.591 3.577 1.00 0.00 C ATOM 146 O THR A 11 -15.280 1.113 2.499 1.00 0.00 O ATOM 147 CB THR A 11 -13.662 -1.293 4.472 1.00 0.00 C ATOM 148 OG1 THR A 11 -13.941 -1.339 5.865 1.00 0.00 O ATOM 149 CG2 THR A 11 -12.578 -0.246 4.201 1.00 0.00 C ATOM 0 H THR A 11 -13.871 -1.975 2.188 1.00 0.00 H new ATOM 0 HA THR A 11 -15.832 -1.281 4.227 1.00 0.00 H new ATOM 0 HB THR A 11 -13.309 -2.268 4.137 1.00 0.00 H new ATOM 0 HG1 THR A 11 -13.125 -1.575 6.354 1.00 0.00 H new ATOM 0 HG21 THR A 11 -11.672 -0.512 4.745 1.00 0.00 H new ATOM 0 HG22 THR A 11 -12.364 -0.212 3.133 1.00 0.00 H new ATOM 0 HG23 THR A 11 -12.926 0.732 4.532 1.00 0.00 H new ATOM 157 N ASN A 12 -14.946 1.307 4.660 1.00 0.00 N ATOM 158 CA ASN A 12 -15.055 2.788 4.580 1.00 0.00 C ATOM 159 C ASN A 12 -13.778 3.357 3.962 1.00 0.00 C ATOM 160 O ASN A 12 -12.720 3.327 4.558 1.00 0.00 O ATOM 161 CB ASN A 12 -15.210 3.256 6.027 1.00 0.00 C ATOM 162 CG ASN A 12 -15.073 4.779 6.089 1.00 0.00 C ATOM 163 OD1 ASN A 12 -14.141 5.294 6.672 1.00 0.00 O ATOM 164 ND2 ASN A 12 -15.971 5.526 5.508 1.00 0.00 N ATOM 0 H ASN A 12 -14.772 0.931 5.592 1.00 0.00 H new ATOM 0 HA ASN A 12 -15.891 3.117 3.963 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -16.181 2.952 6.417 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -14.453 2.786 6.655 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -15.890 6.542 5.544 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -16.754 5.094 5.018 1.00 0.00 H new ATOM 171 N VAL A 13 -13.867 3.864 2.766 1.00 0.00 N ATOM 172 CA VAL A 13 -12.656 4.423 2.104 1.00 0.00 C ATOM 173 C VAL A 13 -12.997 5.736 1.392 1.00 0.00 C ATOM 174 O VAL A 13 -13.678 5.737 0.386 1.00 0.00 O ATOM 175 CB VAL A 13 -12.237 3.358 1.092 1.00 0.00 C ATOM 176 CG1 VAL A 13 -11.004 3.837 0.324 1.00 0.00 C ATOM 177 CG2 VAL A 13 -11.902 2.060 1.832 1.00 0.00 C ATOM 0 H VAL A 13 -14.725 3.916 2.218 1.00 0.00 H new ATOM 0 HA VAL A 13 -11.862 4.648 2.816 1.00 0.00 H new ATOM 0 HB VAL A 13 -13.054 3.181 0.392 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -10.706 3.076 -0.397 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -11.239 4.763 -0.201 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -10.186 4.014 1.023 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -11.603 1.298 1.113 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -11.085 2.240 2.531 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -12.779 1.717 2.380 1.00 0.00 H new ATOM 187 N PRO A 14 -12.510 6.812 1.944 1.00 0.00 N ATOM 188 CA PRO A 14 -12.764 8.151 1.357 1.00 0.00 C ATOM 189 C PRO A 14 -12.261 8.200 -0.089 1.00 0.00 C ATOM 190 O PRO A 14 -11.175 7.748 -0.395 1.00 0.00 O ATOM 191 CB PRO A 14 -11.962 9.106 2.241 1.00 0.00 C ATOM 192 CG PRO A 14 -11.677 8.348 3.500 1.00 0.00 C ATOM 193 CD PRO A 14 -11.687 6.883 3.153 1.00 0.00 C ATOM 0 HA PRO A 14 -13.824 8.405 1.326 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -11.038 9.411 1.750 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -12.527 10.014 2.450 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -10.711 8.638 3.913 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -12.427 8.568 4.259 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.679 6.508 2.973 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -12.110 6.284 3.960 1.00 0.00 H new ATOM 201 N ASP A 15 -13.043 8.741 -0.982 1.00 0.00 N ATOM 202 CA ASP A 15 -12.609 8.817 -2.406 1.00 0.00 C ATOM 203 C ASP A 15 -11.167 9.320 -2.492 1.00 0.00 C ATOM 204 O ASP A 15 -10.622 9.839 -1.538 1.00 0.00 O ATOM 205 CB ASP A 15 -13.565 9.814 -3.061 1.00 0.00 C ATOM 206 CG ASP A 15 -14.558 9.061 -3.950 1.00 0.00 C ATOM 207 OD1 ASP A 15 -15.273 8.222 -3.427 1.00 0.00 O ATOM 208 OD2 ASP A 15 -14.586 9.336 -5.137 1.00 0.00 O ATOM 0 H ASP A 15 -13.964 9.134 -0.787 1.00 0.00 H new ATOM 0 HA ASP A 15 -12.636 7.845 -2.898 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -14.100 10.377 -2.296 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -13.004 10.536 -3.655 1.00 0.00 H new ATOM 213 N ASN A 16 -10.545 9.171 -3.630 1.00 0.00 N ATOM 214 CA ASN A 16 -9.138 9.641 -3.780 1.00 0.00 C ATOM 215 C ASN A 16 -8.198 8.779 -2.932 1.00 0.00 C ATOM 216 O ASN A 16 -7.023 9.062 -2.811 1.00 0.00 O ATOM 217 CB ASN A 16 -9.142 11.083 -3.270 1.00 0.00 C ATOM 218 CG ASN A 16 -10.406 11.797 -3.753 1.00 0.00 C ATOM 219 OD1 ASN A 16 -10.770 11.698 -4.910 1.00 0.00 O ATOM 220 ND2 ASN A 16 -11.097 12.519 -2.912 1.00 0.00 N ATOM 0 H ASN A 16 -10.951 8.744 -4.463 1.00 0.00 H new ATOM 0 HA ASN A 16 -8.791 9.573 -4.811 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -9.100 11.094 -2.181 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -8.257 11.608 -3.628 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -11.941 12.999 -3.225 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -10.793 12.603 -1.942 1.00 0.00 H new ATOM 227 N ALA A 17 -8.707 7.730 -2.346 1.00 0.00 N ATOM 228 CA ALA A 17 -7.839 6.854 -1.505 1.00 0.00 C ATOM 229 C ALA A 17 -7.842 5.424 -2.047 1.00 0.00 C ATOM 230 O ALA A 17 -8.657 5.063 -2.874 1.00 0.00 O ATOM 231 CB ALA A 17 -8.465 6.893 -0.111 1.00 0.00 C ATOM 0 H ALA A 17 -9.683 7.441 -2.412 1.00 0.00 H new ATOM 0 HA ALA A 17 -6.802 7.191 -1.499 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -7.882 6.271 0.567 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -8.474 7.920 0.255 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -9.487 6.517 -0.160 1.00 0.00 H new ATOM 237 N ALA A 18 -6.939 4.606 -1.582 1.00 0.00 N ATOM 238 CA ALA A 18 -6.889 3.197 -2.061 1.00 0.00 C ATOM 239 C ALA A 18 -6.965 2.242 -0.869 1.00 0.00 C ATOM 240 O ALA A 18 -6.289 2.420 0.125 1.00 0.00 O ATOM 241 CB ALA A 18 -5.540 3.066 -2.771 1.00 0.00 C ATOM 0 H ALA A 18 -6.232 4.853 -0.889 1.00 0.00 H new ATOM 0 HA ALA A 18 -7.719 2.951 -2.723 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -5.427 2.052 -3.154 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -5.494 3.773 -3.599 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -4.736 3.279 -2.067 1.00 0.00 H new ATOM 247 N CYS A 19 -7.783 1.230 -0.956 1.00 0.00 N ATOM 248 CA CYS A 19 -7.899 0.270 0.179 1.00 0.00 C ATOM 249 C CYS A 19 -7.458 -1.126 -0.264 1.00 0.00 C ATOM 250 O CYS A 19 -7.773 -1.572 -1.350 1.00 0.00 O ATOM 251 CB CYS A 19 -9.381 0.277 0.554 1.00 0.00 C ATOM 252 SG CYS A 19 -9.611 -0.583 2.129 1.00 0.00 S ATOM 0 H CYS A 19 -8.375 1.026 -1.761 1.00 0.00 H new ATOM 0 HA CYS A 19 -7.267 0.547 1.023 1.00 0.00 H new ATOM 0 HB2 CYS A 19 -9.742 1.302 0.632 1.00 0.00 H new ATOM 0 HB3 CYS A 19 -9.967 -0.209 -0.226 1.00 0.00 H new ATOM 257 N TYR A 20 -6.726 -1.816 0.565 1.00 0.00 N ATOM 258 CA TYR A 20 -6.261 -3.182 0.182 1.00 0.00 C ATOM 259 C TYR A 20 -6.450 -4.161 1.345 1.00 0.00 C ATOM 260 O TYR A 20 -6.140 -3.864 2.480 1.00 0.00 O ATOM 261 CB TYR A 20 -4.776 -3.017 -0.143 1.00 0.00 C ATOM 262 CG TYR A 20 -4.346 -4.107 -1.094 1.00 0.00 C ATOM 263 CD1 TYR A 20 -4.633 -3.996 -2.459 1.00 0.00 C ATOM 264 CD2 TYR A 20 -3.663 -5.230 -0.611 1.00 0.00 C ATOM 265 CE1 TYR A 20 -4.234 -5.008 -3.342 1.00 0.00 C ATOM 266 CE2 TYR A 20 -3.266 -6.241 -1.494 1.00 0.00 C ATOM 267 CZ TYR A 20 -3.551 -6.130 -2.861 1.00 0.00 C ATOM 268 OH TYR A 20 -3.159 -7.126 -3.730 1.00 0.00 O ATOM 0 H TYR A 20 -6.430 -1.497 1.487 1.00 0.00 H new ATOM 0 HA TYR A 20 -6.824 -3.585 -0.660 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -4.597 -2.039 -0.589 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -4.185 -3.063 0.772 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -5.162 -3.131 -2.832 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -3.443 -5.316 0.443 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -4.454 -4.922 -4.396 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.740 -7.107 -1.121 1.00 0.00 H new ATOM 0 HH TYR A 20 -2.697 -7.832 -3.232 1.00 0.00 H new ATOM 278 N ARG A 21 -6.954 -5.331 1.062 1.00 0.00 N ATOM 279 CA ARG A 21 -7.161 -6.340 2.141 1.00 0.00 C ATOM 280 C ARG A 21 -6.075 -7.417 2.060 1.00 0.00 C ATOM 281 O ARG A 21 -5.805 -7.962 1.009 1.00 0.00 O ATOM 282 CB ARG A 21 -8.543 -6.940 1.859 1.00 0.00 C ATOM 283 CG ARG A 21 -8.413 -8.103 0.871 1.00 0.00 C ATOM 284 CD ARG A 21 -9.806 -8.617 0.502 1.00 0.00 C ATOM 285 NE ARG A 21 -9.858 -10.005 1.037 1.00 0.00 N ATOM 286 CZ ARG A 21 -10.998 -10.635 1.115 1.00 0.00 C ATOM 287 NH1 ARG A 21 -12.097 -10.048 0.727 1.00 0.00 N ATOM 288 NH2 ARG A 21 -11.040 -11.852 1.585 1.00 0.00 N ATOM 0 H ARG A 21 -7.232 -5.633 0.128 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.105 -5.905 3.139 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -8.994 -7.289 2.788 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -9.205 -6.176 1.450 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.885 -7.776 -0.025 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.823 -8.906 1.313 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -10.586 -7.995 0.942 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -9.959 -8.604 -0.577 1.00 0.00 H new ATOM 0 HE ARG A 21 -9.001 -10.465 1.343 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -12.065 -9.096 0.362 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -12.988 -10.541 0.788 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -10.182 -12.310 1.891 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -11.931 -12.345 1.646 1.00 0.00 H new ATOM 302 N TYR A 22 -5.443 -7.727 3.159 1.00 0.00 N ATOM 303 CA TYR A 22 -4.373 -8.766 3.132 1.00 0.00 C ATOM 304 C TYR A 22 -4.942 -10.102 2.644 1.00 0.00 C ATOM 305 O TYR A 22 -6.125 -10.233 2.403 1.00 0.00 O ATOM 306 CB TYR A 22 -3.892 -8.880 4.579 1.00 0.00 C ATOM 307 CG TYR A 22 -2.414 -8.573 4.642 1.00 0.00 C ATOM 308 CD1 TYR A 22 -1.481 -9.544 4.259 1.00 0.00 C ATOM 309 CD2 TYR A 22 -1.979 -7.317 5.082 1.00 0.00 C ATOM 310 CE1 TYR A 22 -0.111 -9.258 4.317 1.00 0.00 C ATOM 311 CE2 TYR A 22 -0.609 -7.032 5.141 1.00 0.00 C ATOM 312 CZ TYR A 22 0.324 -8.001 4.758 1.00 0.00 C ATOM 313 OH TYR A 22 1.675 -7.721 4.815 1.00 0.00 O ATOM 0 H TYR A 22 -5.620 -7.308 4.072 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.561 -8.504 2.454 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -4.446 -8.188 5.214 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -4.083 -9.884 4.959 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -1.817 -10.512 3.919 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -2.700 -6.568 5.376 1.00 0.00 H new ATOM 0 HE1 TYR A 22 0.610 -10.006 4.022 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -0.273 -6.064 5.482 1.00 0.00 H new ATOM 0 HH TYR A 22 1.806 -6.806 5.141 1.00 0.00 H new ATOM 323 N LEU A 23 -4.106 -11.091 2.493 1.00 0.00 N ATOM 324 CA LEU A 23 -4.590 -12.419 2.015 1.00 0.00 C ATOM 325 C LEU A 23 -5.354 -13.147 3.124 1.00 0.00 C ATOM 326 O LEU A 23 -6.178 -14.002 2.862 1.00 0.00 O ATOM 327 CB LEU A 23 -3.323 -13.189 1.641 1.00 0.00 C ATOM 328 CG LEU A 23 -3.189 -13.240 0.118 1.00 0.00 C ATOM 329 CD1 LEU A 23 -4.403 -13.952 -0.480 1.00 0.00 C ATOM 330 CD2 LEU A 23 -3.111 -11.814 -0.433 1.00 0.00 C ATOM 0 H LEU A 23 -3.105 -11.038 2.680 1.00 0.00 H new ATOM 0 HA LEU A 23 -5.277 -12.325 1.174 1.00 0.00 H new ATOM 0 HB2 LEU A 23 -2.449 -12.706 2.078 1.00 0.00 H new ATOM 0 HB3 LEU A 23 -3.365 -14.200 2.047 1.00 0.00 H new ATOM 0 HG LEU A 23 -2.283 -13.785 -0.149 1.00 0.00 H new ATOM 0 HD11 LEU A 23 -4.306 -13.987 -1.565 1.00 0.00 H new ATOM 0 HD12 LEU A 23 -4.459 -14.967 -0.087 1.00 0.00 H new ATOM 0 HD13 LEU A 23 -5.310 -13.409 -0.214 1.00 0.00 H new ATOM 0 HD21 LEU A 23 -3.015 -11.848 -1.518 1.00 0.00 H new ATOM 0 HD22 LEU A 23 -4.017 -11.270 -0.165 1.00 0.00 H new ATOM 0 HD23 LEU A 23 -2.245 -11.307 -0.008 1.00 0.00 H new ATOM 342 N ASP A 24 -5.085 -12.825 4.359 1.00 0.00 N ATOM 343 CA ASP A 24 -5.796 -13.510 5.480 1.00 0.00 C ATOM 344 C ASP A 24 -7.221 -12.967 5.631 1.00 0.00 C ATOM 345 O ASP A 24 -7.873 -13.188 6.632 1.00 0.00 O ATOM 346 CB ASP A 24 -4.967 -13.190 6.724 1.00 0.00 C ATOM 347 CG ASP A 24 -3.988 -14.335 6.993 1.00 0.00 C ATOM 348 OD1 ASP A 24 -3.771 -15.126 6.091 1.00 0.00 O ATOM 349 OD2 ASP A 24 -3.472 -14.399 8.097 1.00 0.00 O ATOM 0 H ASP A 24 -4.405 -12.119 4.642 1.00 0.00 H new ATOM 0 HA ASP A 24 -5.889 -14.583 5.310 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.422 -12.257 6.581 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -5.622 -13.048 7.584 1.00 0.00 H new ATOM 354 N GLY A 25 -7.715 -12.263 4.648 1.00 0.00 N ATOM 355 CA GLY A 25 -9.098 -11.716 4.745 1.00 0.00 C ATOM 356 C GLY A 25 -9.073 -10.393 5.509 1.00 0.00 C ATOM 357 O GLY A 25 -10.057 -9.683 5.572 1.00 0.00 O ATOM 0 H GLY A 25 -7.221 -12.044 3.783 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -9.511 -11.564 3.748 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -9.747 -12.429 5.253 1.00 0.00 H new ATOM 361 N THR A 26 -7.956 -10.055 6.089 1.00 0.00 N ATOM 362 CA THR A 26 -7.869 -8.773 6.849 1.00 0.00 C ATOM 363 C THR A 26 -8.277 -7.603 5.951 1.00 0.00 C ATOM 364 O THR A 26 -8.568 -7.777 4.784 1.00 0.00 O ATOM 365 CB THR A 26 -6.400 -8.653 7.255 1.00 0.00 C ATOM 366 OG1 THR A 26 -5.606 -9.446 6.384 1.00 0.00 O ATOM 367 CG2 THR A 26 -6.225 -9.142 8.694 1.00 0.00 C ATOM 0 H THR A 26 -7.100 -10.609 6.071 1.00 0.00 H new ATOM 0 HA THR A 26 -8.532 -8.757 7.714 1.00 0.00 H new ATOM 0 HB THR A 26 -6.087 -7.611 7.188 1.00 0.00 H new ATOM 0 HG1 THR A 26 -5.373 -10.287 6.829 1.00 0.00 H new ATOM 0 HG21 THR A 26 -5.177 -9.056 8.983 1.00 0.00 H new ATOM 0 HG22 THR A 26 -6.836 -8.535 9.362 1.00 0.00 H new ATOM 0 HG23 THR A 26 -6.536 -10.184 8.765 1.00 0.00 H new ATOM 375 N GLU A 27 -8.301 -6.411 6.482 1.00 0.00 N ATOM 376 CA GLU A 27 -8.693 -5.235 5.654 1.00 0.00 C ATOM 377 C GLU A 27 -7.817 -4.026 5.994 1.00 0.00 C ATOM 378 O GLU A 27 -7.476 -3.795 7.137 1.00 0.00 O ATOM 379 CB GLU A 27 -10.151 -4.961 6.021 1.00 0.00 C ATOM 380 CG GLU A 27 -11.038 -6.068 5.449 1.00 0.00 C ATOM 381 CD GLU A 27 -12.094 -6.461 6.484 1.00 0.00 C ATOM 382 OE1 GLU A 27 -12.815 -5.583 6.927 1.00 0.00 O ATOM 383 OE2 GLU A 27 -12.164 -7.634 6.814 1.00 0.00 O ATOM 0 H GLU A 27 -8.066 -6.201 7.452 1.00 0.00 H new ATOM 0 HA GLU A 27 -8.568 -5.424 4.588 1.00 0.00 H new ATOM 0 HB2 GLU A 27 -10.262 -4.915 7.104 1.00 0.00 H new ATOM 0 HB3 GLU A 27 -10.460 -3.993 5.627 1.00 0.00 H new ATOM 0 HG2 GLU A 27 -11.520 -5.726 4.533 1.00 0.00 H new ATOM 0 HG3 GLU A 27 -10.432 -6.935 5.185 1.00 0.00 H new ATOM 390 N GLU A 28 -7.454 -3.253 5.008 1.00 0.00 N ATOM 391 CA GLU A 28 -6.604 -2.056 5.270 1.00 0.00 C ATOM 392 C GLU A 28 -6.923 -0.954 4.256 1.00 0.00 C ATOM 393 O GLU A 28 -7.089 -1.210 3.080 1.00 0.00 O ATOM 394 CB GLU A 28 -5.166 -2.547 5.092 1.00 0.00 C ATOM 395 CG GLU A 28 -4.199 -1.376 5.275 1.00 0.00 C ATOM 396 CD GLU A 28 -3.308 -1.633 6.491 1.00 0.00 C ATOM 397 OE1 GLU A 28 -3.721 -2.387 7.356 1.00 0.00 O ATOM 398 OE2 GLU A 28 -2.225 -1.071 6.538 1.00 0.00 O ATOM 0 H GLU A 28 -7.709 -3.398 4.031 1.00 0.00 H new ATOM 0 HA GLU A 28 -6.772 -1.636 6.262 1.00 0.00 H new ATOM 0 HB2 GLU A 28 -4.946 -3.331 5.817 1.00 0.00 H new ATOM 0 HB3 GLU A 28 -5.040 -2.985 4.102 1.00 0.00 H new ATOM 0 HG2 GLU A 28 -3.586 -1.254 4.382 1.00 0.00 H new ATOM 0 HG3 GLU A 28 -4.756 -0.449 5.409 1.00 0.00 H new ATOM 405 N TRP A 29 -7.007 0.271 4.699 1.00 0.00 N ATOM 406 CA TRP A 29 -7.312 1.383 3.749 1.00 0.00 C ATOM 407 C TRP A 29 -6.167 2.396 3.740 1.00 0.00 C ATOM 408 O TRP A 29 -5.564 2.679 4.757 1.00 0.00 O ATOM 409 CB TRP A 29 -8.601 2.035 4.261 1.00 0.00 C ATOM 410 CG TRP A 29 -8.736 1.834 5.737 1.00 0.00 C ATOM 411 CD1 TRP A 29 -8.626 2.811 6.666 1.00 0.00 C ATOM 412 CD2 TRP A 29 -9.008 0.603 6.467 1.00 0.00 C ATOM 413 NE1 TRP A 29 -8.815 2.258 7.920 1.00 0.00 N ATOM 414 CE2 TRP A 29 -9.052 0.900 7.850 1.00 0.00 C ATOM 415 CE3 TRP A 29 -9.219 -0.728 6.067 1.00 0.00 C ATOM 416 CZ2 TRP A 29 -9.297 -0.090 8.802 1.00 0.00 C ATOM 417 CZ3 TRP A 29 -9.464 -1.727 7.023 1.00 0.00 C ATOM 418 CH2 TRP A 29 -9.504 -1.408 8.388 1.00 0.00 C ATOM 0 H TRP A 29 -6.879 0.551 5.671 1.00 0.00 H new ATOM 0 HA TRP A 29 -7.431 1.019 2.728 1.00 0.00 H new ATOM 0 HB2 TRP A 29 -8.593 3.101 4.032 1.00 0.00 H new ATOM 0 HB3 TRP A 29 -9.462 1.605 3.749 1.00 0.00 H new ATOM 0 HD1 TRP A 29 -8.424 3.852 6.462 1.00 0.00 H new ATOM 0 HE1 TRP A 29 -8.783 2.789 8.790 1.00 0.00 H new ATOM 0 HE3 TRP A 29 -9.193 -0.984 5.018 1.00 0.00 H new ATOM 0 HZ2 TRP A 29 -9.326 0.161 9.852 1.00 0.00 H new ATOM 0 HZ3 TRP A 29 -9.623 -2.747 6.705 1.00 0.00 H new ATOM 0 HH2 TRP A 29 -9.695 -2.180 9.118 1.00 0.00 H new ATOM 429 N ARG A 30 -5.862 2.944 2.597 1.00 0.00 N ATOM 430 CA ARG A 30 -4.756 3.939 2.517 1.00 0.00 C ATOM 431 C ARG A 30 -5.048 4.963 1.420 1.00 0.00 C ATOM 432 O ARG A 30 -5.854 4.731 0.543 1.00 0.00 O ATOM 433 CB ARG A 30 -3.511 3.123 2.175 1.00 0.00 C ATOM 434 CG ARG A 30 -2.705 2.862 3.450 1.00 0.00 C ATOM 435 CD ARG A 30 -2.635 1.357 3.714 1.00 0.00 C ATOM 436 NE ARG A 30 -2.559 1.230 5.196 1.00 0.00 N ATOM 437 CZ ARG A 30 -1.465 1.564 5.826 1.00 0.00 C ATOM 438 NH1 ARG A 30 -0.437 2.010 5.160 1.00 0.00 N ATOM 439 NH2 ARG A 30 -1.403 1.453 7.125 1.00 0.00 N ATOM 0 H ARG A 30 -6.331 2.746 1.713 1.00 0.00 H new ATOM 0 HA ARG A 30 -4.632 4.496 3.446 1.00 0.00 H new ATOM 0 HB2 ARG A 30 -3.798 2.178 1.714 1.00 0.00 H new ATOM 0 HB3 ARG A 30 -2.900 3.659 1.449 1.00 0.00 H new ATOM 0 HG2 ARG A 30 -1.700 3.270 3.347 1.00 0.00 H new ATOM 0 HG3 ARG A 30 -3.170 3.369 4.296 1.00 0.00 H new ATOM 0 HD2 ARG A 30 -3.512 0.845 3.318 1.00 0.00 H new ATOM 0 HD3 ARG A 30 -1.763 0.912 3.234 1.00 0.00 H new ATOM 0 HE ARG A 30 -3.362 0.882 5.719 1.00 0.00 H new ATOM 0 HH11 ARG A 30 -0.486 2.099 4.145 1.00 0.00 H new ATOM 0 HH12 ARG A 30 0.417 2.270 5.654 1.00 0.00 H new ATOM 0 HH21 ARG A 30 -2.208 1.106 7.646 1.00 0.00 H new ATOM 0 HH22 ARG A 30 -0.549 1.713 7.619 1.00 0.00 H new ATOM 453 N CYS A 31 -4.409 6.098 1.466 1.00 0.00 N ATOM 454 CA CYS A 31 -4.664 7.136 0.428 1.00 0.00 C ATOM 455 C CYS A 31 -3.473 7.245 -0.529 1.00 0.00 C ATOM 456 O CYS A 31 -2.381 6.799 -0.235 1.00 0.00 O ATOM 457 CB CYS A 31 -4.846 8.437 1.206 1.00 0.00 C ATOM 458 SG CYS A 31 -6.613 8.784 1.384 1.00 0.00 S ATOM 0 H CYS A 31 -3.722 6.352 2.176 1.00 0.00 H new ATOM 0 HA CYS A 31 -5.535 6.898 -0.183 1.00 0.00 H new ATOM 0 HB2 CYS A 31 -4.379 8.356 2.187 1.00 0.00 H new ATOM 0 HB3 CYS A 31 -4.353 9.258 0.685 1.00 0.00 H new ATOM 463 N LEU A 32 -3.681 7.837 -1.675 1.00 0.00 N ATOM 464 CA LEU A 32 -2.569 7.978 -2.658 1.00 0.00 C ATOM 465 C LEU A 32 -1.509 8.947 -2.129 1.00 0.00 C ATOM 466 O LEU A 32 -1.638 9.496 -1.053 1.00 0.00 O ATOM 467 CB LEU A 32 -3.232 8.540 -3.916 1.00 0.00 C ATOM 468 CG LEU A 32 -4.333 7.584 -4.381 1.00 0.00 C ATOM 469 CD1 LEU A 32 -5.332 8.343 -5.258 1.00 0.00 C ATOM 470 CD2 LEU A 32 -3.710 6.442 -5.189 1.00 0.00 C ATOM 0 H LEU A 32 -4.574 8.229 -1.973 1.00 0.00 H new ATOM 0 HA LEU A 32 -2.061 7.033 -2.848 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -3.653 9.524 -3.710 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -2.490 8.669 -4.704 1.00 0.00 H new ATOM 0 HG LEU A 32 -4.849 7.175 -3.512 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.116 7.662 -5.589 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -5.776 9.156 -4.684 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -4.816 8.752 -6.127 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -4.494 5.761 -5.520 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -3.193 6.850 -6.057 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -2.999 5.901 -4.565 1.00 0.00 H new ATOM 482 N LEU A 33 -0.461 9.161 -2.877 1.00 0.00 N ATOM 483 CA LEU A 33 0.608 10.093 -2.416 1.00 0.00 C ATOM 484 C LEU A 33 0.079 11.529 -2.385 1.00 0.00 C ATOM 485 O LEU A 33 0.737 12.433 -1.907 1.00 0.00 O ATOM 486 CB LEU A 33 1.726 9.961 -3.451 1.00 0.00 C ATOM 487 CG LEU A 33 1.971 8.483 -3.759 1.00 0.00 C ATOM 488 CD1 LEU A 33 1.789 8.237 -5.258 1.00 0.00 C ATOM 489 CD2 LEU A 33 3.398 8.107 -3.353 1.00 0.00 C ATOM 0 H LEU A 33 -0.299 8.731 -3.787 1.00 0.00 H new ATOM 0 HA LEU A 33 0.953 9.857 -1.410 1.00 0.00 H new ATOM 0 HB2 LEU A 33 1.455 10.492 -4.363 1.00 0.00 H new ATOM 0 HB3 LEU A 33 2.640 10.420 -3.074 1.00 0.00 H new ATOM 0 HG LEU A 33 1.260 7.874 -3.201 1.00 0.00 H new ATOM 0 HD11 LEU A 33 1.964 7.184 -5.478 1.00 0.00 H new ATOM 0 HD12 LEU A 33 0.774 8.505 -5.550 1.00 0.00 H new ATOM 0 HD13 LEU A 33 2.500 8.847 -5.816 1.00 0.00 H new ATOM 0 HD21 LEU A 33 3.573 7.054 -3.572 1.00 0.00 H new ATOM 0 HD22 LEU A 33 4.108 8.717 -3.912 1.00 0.00 H new ATOM 0 HD23 LEU A 33 3.531 8.282 -2.285 1.00 0.00 H new ATOM 501 N THR A 34 -1.103 11.747 -2.891 1.00 0.00 N ATOM 502 CA THR A 34 -1.669 13.127 -2.892 1.00 0.00 C ATOM 503 C THR A 34 -2.821 13.232 -1.888 1.00 0.00 C ATOM 504 O THR A 34 -3.510 14.231 -1.823 1.00 0.00 O ATOM 505 CB THR A 34 -2.177 13.345 -4.318 1.00 0.00 C ATOM 506 OG1 THR A 34 -1.320 12.675 -5.230 1.00 0.00 O ATOM 507 CG2 THR A 34 -2.194 14.842 -4.633 1.00 0.00 C ATOM 0 H THR A 34 -1.701 11.031 -3.303 1.00 0.00 H new ATOM 0 HA THR A 34 -0.931 13.875 -2.603 1.00 0.00 H new ATOM 0 HB THR A 34 -3.188 12.947 -4.410 1.00 0.00 H new ATOM 0 HG1 THR A 34 -1.644 12.812 -6.145 1.00 0.00 H new ATOM 0 HG21 THR A 34 -2.556 14.996 -5.649 1.00 0.00 H new ATOM 0 HG22 THR A 34 -2.853 15.354 -3.932 1.00 0.00 H new ATOM 0 HG23 THR A 34 -1.185 15.244 -4.543 1.00 0.00 H new ATOM 515 N PHE A 35 -3.039 12.211 -1.104 1.00 0.00 N ATOM 516 CA PHE A 35 -4.149 12.262 -0.110 1.00 0.00 C ATOM 517 C PHE A 35 -3.669 11.760 1.255 1.00 0.00 C ATOM 518 O PHE A 35 -2.968 10.773 1.354 1.00 0.00 O ATOM 519 CB PHE A 35 -5.229 11.335 -0.665 1.00 0.00 C ATOM 520 CG PHE A 35 -6.468 12.138 -0.977 1.00 0.00 C ATOM 521 CD1 PHE A 35 -6.438 13.099 -1.993 1.00 0.00 C ATOM 522 CD2 PHE A 35 -7.645 11.922 -0.250 1.00 0.00 C ATOM 523 CE1 PHE A 35 -7.585 13.846 -2.282 1.00 0.00 C ATOM 524 CE2 PHE A 35 -8.793 12.670 -0.540 1.00 0.00 C ATOM 525 CZ PHE A 35 -8.763 13.632 -1.555 1.00 0.00 C ATOM 0 H PHE A 35 -2.498 11.346 -1.109 1.00 0.00 H new ATOM 0 HA PHE A 35 -4.517 13.278 0.035 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -4.869 10.837 -1.565 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -5.461 10.554 0.060 1.00 0.00 H new ATOM 0 HD1 PHE A 35 -5.530 13.264 -2.554 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -7.668 11.179 0.534 1.00 0.00 H new ATOM 0 HE1 PHE A 35 -7.562 14.588 -3.066 1.00 0.00 H new ATOM 0 HE2 PHE A 35 -9.701 12.504 0.020 1.00 0.00 H new ATOM 0 HZ PHE A 35 -9.648 14.210 -1.778 1.00 0.00 H new ATOM 535 N LYS A 36 -4.057 12.425 2.307 1.00 0.00 N ATOM 536 CA LYS A 36 -3.640 11.981 3.667 1.00 0.00 C ATOM 537 C LYS A 36 -4.884 11.690 4.509 1.00 0.00 C ATOM 538 O LYS A 36 -5.777 12.507 4.614 1.00 0.00 O ATOM 539 CB LYS A 36 -2.858 13.159 4.251 1.00 0.00 C ATOM 540 CG LYS A 36 -1.357 12.874 4.152 1.00 0.00 C ATOM 541 CD LYS A 36 -0.842 12.368 5.501 1.00 0.00 C ATOM 542 CE LYS A 36 -1.018 10.850 5.579 1.00 0.00 C ATOM 543 NZ LYS A 36 -1.642 10.604 6.909 1.00 0.00 N ATOM 0 H LYS A 36 -4.646 13.258 2.284 1.00 0.00 H new ATOM 0 HA LYS A 36 -3.038 11.073 3.647 1.00 0.00 H new ATOM 0 HB2 LYS A 36 -3.102 14.074 3.712 1.00 0.00 H new ATOM 0 HB3 LYS A 36 -3.141 13.317 5.292 1.00 0.00 H new ATOM 0 HG2 LYS A 36 -1.168 12.131 3.377 1.00 0.00 H new ATOM 0 HG3 LYS A 36 -0.823 13.779 3.863 1.00 0.00 H new ATOM 0 HD2 LYS A 36 0.209 12.629 5.622 1.00 0.00 H new ATOM 0 HD3 LYS A 36 -1.386 12.850 6.314 1.00 0.00 H new ATOM 0 HE2 LYS A 36 -1.652 10.484 4.771 1.00 0.00 H new ATOM 0 HE3 LYS A 36 -0.061 10.336 5.491 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 -1.795 9.583 7.037 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 -1.013 10.957 7.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 -2.555 11.100 6.961 1.00 0.00 H new ATOM 557 N GLU A 37 -4.959 10.530 5.102 1.00 0.00 N ATOM 558 CA GLU A 37 -6.158 10.199 5.922 1.00 0.00 C ATOM 559 C GLU A 37 -5.872 10.427 7.406 1.00 0.00 C ATOM 560 O GLU A 37 -5.018 9.791 7.991 1.00 0.00 O ATOM 561 CB GLU A 37 -6.432 8.720 5.645 1.00 0.00 C ATOM 562 CG GLU A 37 -7.785 8.575 4.945 1.00 0.00 C ATOM 563 CD GLU A 37 -8.356 7.182 5.222 1.00 0.00 C ATOM 564 OE1 GLU A 37 -8.750 6.940 6.350 1.00 0.00 O ATOM 565 OE2 GLU A 37 -8.389 6.383 4.301 1.00 0.00 O ATOM 0 H GLU A 37 -4.247 9.801 5.055 1.00 0.00 H new ATOM 0 HA GLU A 37 -7.013 10.826 5.670 1.00 0.00 H new ATOM 0 HB2 GLU A 37 -5.641 8.303 5.021 1.00 0.00 H new ATOM 0 HB3 GLU A 37 -6.431 8.158 6.579 1.00 0.00 H new ATOM 0 HG2 GLU A 37 -8.475 9.340 5.302 1.00 0.00 H new ATOM 0 HG3 GLU A 37 -7.669 8.725 3.872 1.00 0.00 H new ATOM 572 N GLU A 38 -6.586 11.332 8.020 1.00 0.00 N ATOM 573 CA GLU A 38 -6.362 11.602 9.468 1.00 0.00 C ATOM 574 C GLU A 38 -7.696 11.599 10.222 1.00 0.00 C ATOM 575 O GLU A 38 -8.435 12.562 10.194 1.00 0.00 O ATOM 576 CB GLU A 38 -5.722 12.989 9.517 1.00 0.00 C ATOM 577 CG GLU A 38 -4.621 13.009 10.580 1.00 0.00 C ATOM 578 CD GLU A 38 -3.268 13.260 9.909 1.00 0.00 C ATOM 579 OE1 GLU A 38 -3.256 13.900 8.870 1.00 0.00 O ATOM 580 OE2 GLU A 38 -2.270 12.811 10.448 1.00 0.00 O ATOM 0 H GLU A 38 -7.314 11.895 7.581 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.733 10.845 9.936 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -5.305 13.243 8.542 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -6.477 13.741 9.747 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -4.824 13.788 11.315 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -4.602 12.061 11.117 1.00 0.00 H new ATOM 587 N GLY A 39 -8.006 10.525 10.896 1.00 0.00 N ATOM 588 CA GLY A 39 -9.290 10.464 11.652 1.00 0.00 C ATOM 589 C GLY A 39 -10.319 9.661 10.853 1.00 0.00 C ATOM 590 O GLY A 39 -11.509 9.774 11.067 1.00 0.00 O ATOM 0 H GLY A 39 -7.426 9.688 10.956 1.00 0.00 H new ATOM 0 HA2 GLY A 39 -9.129 10.001 12.625 1.00 0.00 H new ATOM 0 HA3 GLY A 39 -9.663 11.471 11.836 1.00 0.00 H new ATOM 594 N GLY A 40 -9.870 8.852 9.932 1.00 0.00 N ATOM 595 CA GLY A 40 -10.823 8.046 9.120 1.00 0.00 C ATOM 596 C GLY A 40 -11.200 8.826 7.860 1.00 0.00 C ATOM 597 O GLY A 40 -11.825 8.306 6.957 1.00 0.00 O ATOM 0 H GLY A 40 -8.884 8.715 9.708 1.00 0.00 H new ATOM 0 HA2 GLY A 40 -10.371 7.092 8.849 1.00 0.00 H new ATOM 0 HA3 GLY A 40 -11.716 7.822 9.703 1.00 0.00 H new ATOM 601 N LYS A 41 -10.814 10.070 7.790 1.00 0.00 N ATOM 602 CA LYS A 41 -11.136 10.888 6.587 1.00 0.00 C ATOM 603 C LYS A 41 -9.842 11.276 5.871 1.00 0.00 C ATOM 604 O LYS A 41 -8.803 11.418 6.485 1.00 0.00 O ATOM 605 CB LYS A 41 -11.846 12.130 7.127 1.00 0.00 C ATOM 606 CG LYS A 41 -13.192 12.299 6.418 1.00 0.00 C ATOM 607 CD LYS A 41 -14.324 11.916 7.374 1.00 0.00 C ATOM 608 CE LYS A 41 -15.250 10.907 6.691 1.00 0.00 C ATOM 609 NZ LYS A 41 -15.906 10.172 7.809 1.00 0.00 N ATOM 0 H LYS A 41 -10.288 10.557 8.516 1.00 0.00 H new ATOM 0 HA LYS A 41 -11.756 10.352 5.869 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -11.999 12.036 8.202 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -11.227 13.013 6.969 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -13.314 13.331 6.088 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -13.227 11.673 5.527 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -13.913 11.488 8.288 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -14.886 12.804 7.663 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -15.986 11.408 6.062 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -14.690 10.229 6.047 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -16.558 9.460 7.421 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -15.181 9.700 8.386 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -16.437 10.842 8.401 1.00 0.00 H new ATOM 623 N CYS A 42 -9.886 11.443 4.578 1.00 0.00 N ATOM 624 CA CYS A 42 -8.643 11.813 3.844 1.00 0.00 C ATOM 625 C CYS A 42 -8.794 13.174 3.168 1.00 0.00 C ATOM 626 O CYS A 42 -9.851 13.534 2.689 1.00 0.00 O ATOM 627 CB CYS A 42 -8.453 10.716 2.800 1.00 0.00 C ATOM 628 SG CYS A 42 -6.683 10.430 2.548 1.00 0.00 S ATOM 0 H CYS A 42 -10.721 11.340 4.002 1.00 0.00 H new ATOM 0 HA CYS A 42 -7.788 11.893 4.515 1.00 0.00 H new ATOM 0 HB2 CYS A 42 -8.938 9.797 3.129 1.00 0.00 H new ATOM 0 HB3 CYS A 42 -8.924 11.007 1.861 1.00 0.00 H new ATOM 633 N VAL A 43 -7.732 13.927 3.123 1.00 0.00 N ATOM 634 CA VAL A 43 -7.787 15.269 2.477 1.00 0.00 C ATOM 635 C VAL A 43 -6.546 15.474 1.609 1.00 0.00 C ATOM 636 O VAL A 43 -5.591 14.730 1.708 1.00 0.00 O ATOM 637 CB VAL A 43 -7.794 16.266 3.637 1.00 0.00 C ATOM 638 CG1 VAL A 43 -8.813 15.821 4.687 1.00 0.00 C ATOM 639 CG2 VAL A 43 -6.399 16.317 4.270 1.00 0.00 C ATOM 0 H VAL A 43 -6.823 13.670 3.508 1.00 0.00 H new ATOM 0 HA VAL A 43 -8.659 15.387 1.833 1.00 0.00 H new ATOM 0 HB VAL A 43 -8.064 17.255 3.266 1.00 0.00 H new ATOM 0 HG11 VAL A 43 -8.818 16.532 5.513 1.00 0.00 H new ATOM 0 HG12 VAL A 43 -9.805 15.781 4.237 1.00 0.00 H new ATOM 0 HG13 VAL A 43 -8.543 14.833 5.060 1.00 0.00 H new ATOM 0 HG21 VAL A 43 -6.401 17.027 5.097 1.00 0.00 H new ATOM 0 HG22 VAL A 43 -6.132 15.328 4.641 1.00 0.00 H new ATOM 0 HG23 VAL A 43 -5.671 16.633 3.522 1.00 0.00 H new ATOM 649 N PRO A 44 -6.593 16.487 0.790 1.00 0.00 N ATOM 650 CA PRO A 44 -5.442 16.789 -0.091 1.00 0.00 C ATOM 651 C PRO A 44 -4.184 16.966 0.759 1.00 0.00 C ATOM 652 O PRO A 44 -4.218 17.568 1.813 1.00 0.00 O ATOM 653 CB PRO A 44 -5.832 18.099 -0.775 1.00 0.00 C ATOM 654 CG PRO A 44 -7.316 18.211 -0.618 1.00 0.00 C ATOM 655 CD PRO A 44 -7.701 17.427 0.610 1.00 0.00 C ATOM 0 HA PRO A 44 -5.227 16.001 -0.812 1.00 0.00 H new ATOM 0 HB2 PRO A 44 -5.324 18.947 -0.315 1.00 0.00 H new ATOM 0 HB3 PRO A 44 -5.549 18.091 -1.828 1.00 0.00 H new ATOM 0 HG2 PRO A 44 -7.613 19.255 -0.516 1.00 0.00 H new ATOM 0 HG3 PRO A 44 -7.826 17.819 -1.498 1.00 0.00 H new ATOM 0 HD2 PRO A 44 -7.819 18.076 1.478 1.00 0.00 H new ATOM 0 HD3 PRO A 44 -8.648 16.906 0.471 1.00 0.00 H new ATOM 663 N ALA A 45 -3.075 16.442 0.318 1.00 0.00 N ATOM 664 CA ALA A 45 -1.826 16.582 1.117 1.00 0.00 C ATOM 665 C ALA A 45 -0.756 17.321 0.309 1.00 0.00 C ATOM 666 O ALA A 45 -0.457 18.471 0.561 1.00 0.00 O ATOM 667 CB ALA A 45 -1.381 15.150 1.410 1.00 0.00 C ATOM 0 H ALA A 45 -2.979 15.925 -0.556 1.00 0.00 H new ATOM 0 HA ALA A 45 -1.985 17.156 2.030 1.00 0.00 H new ATOM 0 HB1 ALA A 45 -0.463 15.167 1.998 1.00 0.00 H new ATOM 0 HB2 ALA A 45 -2.161 14.634 1.970 1.00 0.00 H new ATOM 0 HB3 ALA A 45 -1.201 14.626 0.471 1.00 0.00 H new ATOM 673 N SER A 46 -0.175 16.665 -0.659 1.00 0.00 N ATOM 674 CA SER A 46 0.877 17.327 -1.486 1.00 0.00 C ATOM 675 C SER A 46 2.146 17.539 -0.654 1.00 0.00 C ATOM 676 O SER A 46 3.217 17.091 -1.012 1.00 0.00 O ATOM 677 CB SER A 46 0.276 18.670 -1.898 1.00 0.00 C ATOM 678 OG SER A 46 -1.119 18.510 -2.122 1.00 0.00 O ATOM 0 H SER A 46 -0.383 15.699 -0.914 1.00 0.00 H new ATOM 0 HA SER A 46 1.159 16.727 -2.351 1.00 0.00 H new ATOM 0 HB2 SER A 46 0.448 19.413 -1.119 1.00 0.00 H new ATOM 0 HB3 SER A 46 0.762 19.037 -2.802 1.00 0.00 H new ATOM 0 HG SER A 46 -1.509 19.370 -2.385 1.00 0.00 H new ATOM 684 N ASN A 47 2.033 18.220 0.454 1.00 0.00 N ATOM 685 CA ASN A 47 3.233 18.460 1.306 1.00 0.00 C ATOM 686 C ASN A 47 3.630 17.176 2.039 1.00 0.00 C ATOM 687 O ASN A 47 4.628 17.127 2.730 1.00 0.00 O ATOM 688 CB ASN A 47 2.800 19.534 2.304 1.00 0.00 C ATOM 689 CG ASN A 47 2.156 20.700 1.552 1.00 0.00 C ATOM 690 OD1 ASN A 47 2.612 21.079 0.490 1.00 0.00 O ATOM 691 ND2 ASN A 47 1.108 21.291 2.059 1.00 0.00 N ATOM 0 H ASN A 47 1.163 18.620 0.806 1.00 0.00 H new ATOM 0 HA ASN A 47 4.099 18.770 0.721 1.00 0.00 H new ATOM 0 HB2 ASN A 47 2.094 19.116 3.021 1.00 0.00 H new ATOM 0 HB3 ASN A 47 3.661 19.885 2.873 1.00 0.00 H new ATOM 0 HD21 ASN A 47 0.673 22.070 1.565 1.00 0.00 H new ATOM 0 HD22 ASN A 47 0.725 20.974 2.950 1.00 0.00 H new ATOM 698 N VAL A 48 2.857 16.133 1.892 1.00 0.00 N ATOM 699 CA VAL A 48 3.195 14.854 2.581 1.00 0.00 C ATOM 700 C VAL A 48 4.179 14.041 1.735 1.00 0.00 C ATOM 701 O VAL A 48 4.015 13.898 0.541 1.00 0.00 O ATOM 702 CB VAL A 48 1.864 14.112 2.714 1.00 0.00 C ATOM 703 CG1 VAL A 48 1.453 13.548 1.354 1.00 0.00 C ATOM 704 CG2 VAL A 48 2.019 12.966 3.717 1.00 0.00 C ATOM 0 H VAL A 48 2.009 16.111 1.326 1.00 0.00 H new ATOM 0 HA VAL A 48 3.669 15.019 3.549 1.00 0.00 H new ATOM 0 HB VAL A 48 1.097 14.803 3.065 1.00 0.00 H new ATOM 0 HG11 VAL A 48 0.505 13.020 1.451 1.00 0.00 H new ATOM 0 HG12 VAL A 48 1.343 14.364 0.640 1.00 0.00 H new ATOM 0 HG13 VAL A 48 2.218 12.857 1.000 1.00 0.00 H new ATOM 0 HG21 VAL A 48 1.071 12.436 3.813 1.00 0.00 H new ATOM 0 HG22 VAL A 48 2.787 12.276 3.366 1.00 0.00 H new ATOM 0 HG23 VAL A 48 2.310 13.369 4.687 1.00 0.00 H new ATOM 714 N THR A 49 5.204 13.512 2.348 1.00 0.00 N ATOM 715 CA THR A 49 6.200 12.712 1.579 1.00 0.00 C ATOM 716 C THR A 49 6.955 11.766 2.518 1.00 0.00 C ATOM 717 O THR A 49 6.664 11.684 3.694 1.00 0.00 O ATOM 718 CB THR A 49 7.153 13.744 0.976 1.00 0.00 C ATOM 719 OG1 THR A 49 7.645 14.591 2.006 1.00 0.00 O ATOM 720 CG2 THR A 49 6.411 14.581 -0.067 1.00 0.00 C ATOM 0 H THR A 49 5.394 13.599 3.346 1.00 0.00 H new ATOM 0 HA THR A 49 5.733 12.093 0.813 1.00 0.00 H new ATOM 0 HB THR A 49 7.988 13.232 0.498 1.00 0.00 H new ATOM 0 HG1 THR A 49 7.394 15.519 1.814 1.00 0.00 H new ATOM 0 HG21 THR A 49 7.092 15.316 -0.495 1.00 0.00 H new ATOM 0 HG22 THR A 49 6.036 13.930 -0.857 1.00 0.00 H new ATOM 0 HG23 THR A 49 5.574 15.095 0.407 1.00 0.00 H new ATOM 728 N CYS A 50 7.923 11.052 2.008 1.00 0.00 N ATOM 729 CA CYS A 50 8.689 10.112 2.884 1.00 0.00 C ATOM 730 C CYS A 50 9.097 10.816 4.182 1.00 0.00 C ATOM 731 O CYS A 50 8.997 10.257 5.256 1.00 0.00 O ATOM 732 CB CYS A 50 9.927 9.718 2.080 1.00 0.00 C ATOM 733 SG CYS A 50 11.083 8.824 3.152 1.00 0.00 S ATOM 0 H CYS A 50 8.216 11.077 1.031 1.00 0.00 H new ATOM 0 HA CYS A 50 8.096 9.240 3.162 1.00 0.00 H new ATOM 0 HB2 CYS A 50 9.641 9.093 1.234 1.00 0.00 H new ATOM 0 HB3 CYS A 50 10.407 10.607 1.671 1.00 0.00 H new ATOM 738 N LYS A 51 9.559 12.035 4.090 1.00 0.00 N ATOM 739 CA LYS A 51 9.973 12.770 5.323 1.00 0.00 C ATOM 740 C LYS A 51 9.002 12.461 6.463 1.00 0.00 C ATOM 741 O LYS A 51 9.400 12.063 7.540 1.00 0.00 O ATOM 742 CB LYS A 51 9.904 14.251 4.944 1.00 0.00 C ATOM 743 CG LYS A 51 11.286 14.728 4.492 1.00 0.00 C ATOM 744 CD LYS A 51 11.266 16.245 4.304 1.00 0.00 C ATOM 745 CE LYS A 51 12.644 16.820 4.644 1.00 0.00 C ATOM 746 NZ LYS A 51 12.382 17.845 5.693 1.00 0.00 N ATOM 0 H LYS A 51 9.668 12.553 3.218 1.00 0.00 H new ATOM 0 HA LYS A 51 10.969 12.485 5.664 1.00 0.00 H new ATOM 0 HB2 LYS A 51 9.177 14.399 4.145 1.00 0.00 H new ATOM 0 HB3 LYS A 51 9.565 14.840 5.796 1.00 0.00 H new ATOM 0 HG2 LYS A 51 12.037 14.453 5.232 1.00 0.00 H new ATOM 0 HG3 LYS A 51 11.564 14.239 3.558 1.00 0.00 H new ATOM 0 HD2 LYS A 51 11.001 16.491 3.276 1.00 0.00 H new ATOM 0 HD3 LYS A 51 10.506 16.692 4.945 1.00 0.00 H new ATOM 0 HE2 LYS A 51 13.317 16.044 5.009 1.00 0.00 H new ATOM 0 HE3 LYS A 51 13.115 17.264 3.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 13.279 18.286 5.980 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 11.744 18.574 5.315 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 11.940 17.392 6.518 1.00 0.00 H new ATOM 760 N ASP A 52 7.732 12.626 6.228 1.00 0.00 N ATOM 761 CA ASP A 52 6.731 12.327 7.290 1.00 0.00 C ATOM 762 C ASP A 52 6.331 10.852 7.208 1.00 0.00 C ATOM 763 O ASP A 52 7.170 9.973 7.251 1.00 0.00 O ATOM 764 CB ASP A 52 5.538 13.230 6.974 1.00 0.00 C ATOM 765 CG ASP A 52 4.609 13.295 8.187 1.00 0.00 C ATOM 766 OD1 ASP A 52 5.085 13.650 9.254 1.00 0.00 O ATOM 767 OD2 ASP A 52 3.438 12.991 8.031 1.00 0.00 O ATOM 0 H ASP A 52 7.342 12.956 5.345 1.00 0.00 H new ATOM 0 HA ASP A 52 7.113 12.505 8.295 1.00 0.00 H new ATOM 0 HB2 ASP A 52 5.885 14.230 6.715 1.00 0.00 H new ATOM 0 HB3 ASP A 52 4.997 12.846 6.109 1.00 0.00 H new ATOM 772 N ASN A 53 5.065 10.568 7.066 1.00 0.00 N ATOM 773 CA ASN A 53 4.639 9.155 6.956 1.00 0.00 C ATOM 774 C ASN A 53 4.603 8.768 5.481 1.00 0.00 C ATOM 775 O ASN A 53 3.777 9.235 4.725 1.00 0.00 O ATOM 776 CB ASN A 53 3.235 9.111 7.562 1.00 0.00 C ATOM 777 CG ASN A 53 3.337 9.052 9.087 1.00 0.00 C ATOM 778 OD1 ASN A 53 4.426 9.473 9.672 1.00 0.00 O flip ATOM 779 ND2 ASN A 53 2.419 8.621 9.754 1.00 0.00 N flip ATOM 0 H ASN A 53 4.313 11.256 7.022 1.00 0.00 H new ATOM 0 HA ASN A 53 5.310 8.464 7.466 1.00 0.00 H new ATOM 0 HB2 ASN A 53 2.669 9.992 7.259 1.00 0.00 H new ATOM 0 HB3 ASN A 53 2.694 8.241 7.190 1.00 0.00 H new ATOM 0 HD21 ASN A 53 1.568 8.292 9.298 1.00 0.00 H new ATOM 0 HD22 ASN A 53 2.499 8.588 10.770 1.00 0.00 H new ATOM 786 N ASN A 54 5.504 7.920 5.083 1.00 0.00 N ATOM 787 CA ASN A 54 5.572 7.473 3.656 1.00 0.00 C ATOM 788 C ASN A 54 4.538 8.209 2.796 1.00 0.00 C ATOM 789 O ASN A 54 3.397 7.806 2.696 1.00 0.00 O ATOM 790 CB ASN A 54 5.284 5.973 3.706 1.00 0.00 C ATOM 791 CG ASN A 54 6.616 5.221 3.741 1.00 0.00 C ATOM 792 OD1 ASN A 54 6.675 3.995 3.306 1.00 0.00 O flip ATOM 793 ND2 ASN A 54 7.615 5.756 4.179 1.00 0.00 N flip ATOM 0 H ASN A 54 6.211 7.507 5.692 1.00 0.00 H new ATOM 0 HA ASN A 54 6.540 7.689 3.203 1.00 0.00 H new ATOM 0 HB2 ASN A 54 4.690 5.731 4.587 1.00 0.00 H new ATOM 0 HB3 ASN A 54 4.702 5.670 2.836 1.00 0.00 H new ATOM 0 HD21 ASN A 54 7.571 6.716 4.520 1.00 0.00 H new ATOM 0 HD22 ASN A 54 8.497 5.245 4.205 1.00 0.00 H new ATOM 800 N GLY A 55 4.941 9.297 2.184 1.00 0.00 N ATOM 801 CA GLY A 55 4.005 10.091 1.329 1.00 0.00 C ATOM 802 C GLY A 55 2.919 9.185 0.746 1.00 0.00 C ATOM 803 O GLY A 55 1.741 9.409 0.940 1.00 0.00 O ATOM 0 H GLY A 55 5.888 9.672 2.242 1.00 0.00 H new ATOM 0 HA2 GLY A 55 3.547 10.885 1.919 1.00 0.00 H new ATOM 0 HA3 GLY A 55 4.558 10.572 0.522 1.00 0.00 H new ATOM 807 N GLY A 56 3.304 8.165 0.033 1.00 0.00 N ATOM 808 CA GLY A 56 2.293 7.247 -0.559 1.00 0.00 C ATOM 809 C GLY A 56 2.877 5.839 -0.641 1.00 0.00 C ATOM 810 O GLY A 56 2.355 4.979 -1.322 1.00 0.00 O ATOM 0 H GLY A 56 4.276 7.927 -0.166 1.00 0.00 H new ATOM 0 HA2 GLY A 56 1.388 7.243 0.049 1.00 0.00 H new ATOM 0 HA3 GLY A 56 2.008 7.593 -1.552 1.00 0.00 H new ATOM 814 N CYS A 57 3.957 5.594 0.049 1.00 0.00 N ATOM 815 CA CYS A 57 4.569 4.239 0.010 1.00 0.00 C ATOM 816 C CYS A 57 3.899 3.337 1.049 1.00 0.00 C ATOM 817 O CYS A 57 2.708 3.412 1.269 1.00 0.00 O ATOM 818 CB CYS A 57 6.045 4.454 0.354 1.00 0.00 C ATOM 819 SG CYS A 57 7.058 3.162 -0.411 1.00 0.00 S ATOM 0 H CYS A 57 4.440 6.273 0.637 1.00 0.00 H new ATOM 0 HA CYS A 57 4.449 3.757 -0.960 1.00 0.00 H new ATOM 0 HB2 CYS A 57 6.368 5.435 0.005 1.00 0.00 H new ATOM 0 HB3 CYS A 57 6.180 4.440 1.436 1.00 0.00 H new ATOM 824 N ALA A 58 4.654 2.491 1.691 1.00 0.00 N ATOM 825 CA ALA A 58 4.056 1.587 2.714 1.00 0.00 C ATOM 826 C ALA A 58 5.156 0.975 3.590 1.00 0.00 C ATOM 827 O ALA A 58 6.326 1.237 3.387 1.00 0.00 O ATOM 828 CB ALA A 58 3.339 0.501 1.910 1.00 0.00 C ATOM 0 H ALA A 58 5.659 2.386 1.552 1.00 0.00 H new ATOM 0 HA ALA A 58 3.376 2.113 3.384 1.00 0.00 H new ATOM 0 HB1 ALA A 58 2.870 -0.208 2.593 1.00 0.00 H new ATOM 0 HB2 ALA A 58 2.575 0.958 1.281 1.00 0.00 H new ATOM 0 HB3 ALA A 58 4.060 -0.023 1.282 1.00 0.00 H new ATOM 834 N PRO A 59 4.740 0.181 4.540 1.00 0.00 N ATOM 835 CA PRO A 59 5.703 -0.474 5.460 1.00 0.00 C ATOM 836 C PRO A 59 6.631 -1.417 4.689 1.00 0.00 C ATOM 837 O PRO A 59 7.818 -1.479 4.942 1.00 0.00 O ATOM 838 CB PRO A 59 4.820 -1.258 6.433 1.00 0.00 C ATOM 839 CG PRO A 59 3.478 -1.350 5.775 1.00 0.00 C ATOM 840 CD PRO A 59 3.353 -0.179 4.840 1.00 0.00 C ATOM 0 HA PRO A 59 6.349 0.242 5.968 1.00 0.00 H new ATOM 0 HB2 PRO A 59 5.232 -2.249 6.624 1.00 0.00 H new ATOM 0 HB3 PRO A 59 4.751 -0.751 7.395 1.00 0.00 H new ATOM 0 HG2 PRO A 59 3.382 -2.289 5.229 1.00 0.00 H new ATOM 0 HG3 PRO A 59 2.683 -1.332 6.521 1.00 0.00 H new ATOM 0 HD2 PRO A 59 2.805 -0.446 3.936 1.00 0.00 H new ATOM 0 HD3 PRO A 59 2.817 0.648 5.305 1.00 0.00 H new ATOM 848 N GLU A 60 6.101 -2.152 3.750 1.00 0.00 N ATOM 849 CA GLU A 60 6.958 -3.088 2.966 1.00 0.00 C ATOM 850 C GLU A 60 7.648 -2.341 1.821 1.00 0.00 C ATOM 851 O GLU A 60 8.402 -2.911 1.060 1.00 0.00 O ATOM 852 CB GLU A 60 5.994 -4.140 2.416 1.00 0.00 C ATOM 853 CG GLU A 60 5.052 -4.604 3.530 1.00 0.00 C ATOM 854 CD GLU A 60 5.869 -4.976 4.768 1.00 0.00 C ATOM 855 OE1 GLU A 60 6.824 -5.722 4.622 1.00 0.00 O ATOM 856 OE2 GLU A 60 5.527 -4.509 5.843 1.00 0.00 O ATOM 0 H GLU A 60 5.114 -2.146 3.492 1.00 0.00 H new ATOM 0 HA GLU A 60 7.746 -3.534 3.573 1.00 0.00 H new ATOM 0 HB2 GLU A 60 5.419 -3.724 1.589 1.00 0.00 H new ATOM 0 HB3 GLU A 60 6.552 -4.989 2.021 1.00 0.00 H new ATOM 0 HG2 GLU A 60 4.343 -3.813 3.774 1.00 0.00 H new ATOM 0 HG3 GLU A 60 4.470 -5.462 3.194 1.00 0.00 H new ATOM 863 N ALA A 61 7.392 -1.068 1.696 1.00 0.00 N ATOM 864 CA ALA A 61 8.029 -0.282 0.602 1.00 0.00 C ATOM 865 C ALA A 61 8.831 0.886 1.189 1.00 0.00 C ATOM 866 O ALA A 61 8.520 1.396 2.247 1.00 0.00 O ATOM 867 CB ALA A 61 6.864 0.233 -0.242 1.00 0.00 C ATOM 0 H ALA A 61 6.769 -0.538 2.305 1.00 0.00 H new ATOM 0 HA ALA A 61 8.725 -0.878 0.013 1.00 0.00 H new ATOM 0 HB1 ALA A 61 7.250 0.824 -1.072 1.00 0.00 H new ATOM 0 HB2 ALA A 61 6.295 -0.612 -0.631 1.00 0.00 H new ATOM 0 HB3 ALA A 61 6.215 0.854 0.375 1.00 0.00 H new ATOM 873 N GLU A 62 9.865 1.306 0.513 1.00 0.00 N ATOM 874 CA GLU A 62 10.696 2.434 1.028 1.00 0.00 C ATOM 875 C GLU A 62 10.195 3.773 0.478 1.00 0.00 C ATOM 876 O GLU A 62 9.721 3.859 -0.638 1.00 0.00 O ATOM 877 CB GLU A 62 12.110 2.143 0.526 1.00 0.00 C ATOM 878 CG GLU A 62 12.687 0.947 1.286 1.00 0.00 C ATOM 879 CD GLU A 62 12.438 -0.334 0.485 1.00 0.00 C ATOM 880 OE1 GLU A 62 12.211 -0.228 -0.709 1.00 0.00 O ATOM 881 OE2 GLU A 62 12.479 -1.397 1.082 1.00 0.00 O ATOM 0 H GLU A 62 10.172 0.916 -0.378 1.00 0.00 H new ATOM 0 HA GLU A 62 10.652 2.510 2.114 1.00 0.00 H new ATOM 0 HB2 GLU A 62 12.091 1.933 -0.543 1.00 0.00 H new ATOM 0 HB3 GLU A 62 12.745 3.018 0.668 1.00 0.00 H new ATOM 0 HG2 GLU A 62 13.756 1.086 1.447 1.00 0.00 H new ATOM 0 HG3 GLU A 62 12.224 0.870 2.270 1.00 0.00 H new ATOM 888 N CYS A 63 10.296 4.819 1.256 1.00 0.00 N ATOM 889 CA CYS A 63 9.826 6.154 0.782 1.00 0.00 C ATOM 890 C CYS A 63 11.018 7.010 0.352 1.00 0.00 C ATOM 891 O CYS A 63 11.915 7.285 1.124 1.00 0.00 O ATOM 892 CB CYS A 63 9.122 6.781 1.990 1.00 0.00 C ATOM 893 SG CYS A 63 10.299 6.967 3.357 1.00 0.00 S ATOM 0 H CYS A 63 10.684 4.806 2.199 1.00 0.00 H new ATOM 0 HA CYS A 63 9.163 6.076 -0.079 1.00 0.00 H new ATOM 0 HB2 CYS A 63 8.709 7.753 1.718 1.00 0.00 H new ATOM 0 HB3 CYS A 63 8.286 6.155 2.301 1.00 0.00 H new ATOM 898 N LYS A 64 11.029 7.433 -0.879 1.00 0.00 N ATOM 899 CA LYS A 64 12.155 8.274 -1.377 1.00 0.00 C ATOM 900 C LYS A 64 11.606 9.576 -1.966 1.00 0.00 C ATOM 901 O LYS A 64 10.432 9.685 -2.258 1.00 0.00 O ATOM 902 CB LYS A 64 12.828 7.436 -2.464 1.00 0.00 C ATOM 903 CG LYS A 64 14.314 7.279 -2.140 1.00 0.00 C ATOM 904 CD LYS A 64 14.805 5.921 -2.645 1.00 0.00 C ATOM 905 CE LYS A 64 16.330 5.853 -2.533 1.00 0.00 C ATOM 906 NZ LYS A 64 16.817 5.816 -3.940 1.00 0.00 N ATOM 0 H LYS A 64 10.303 7.232 -1.567 1.00 0.00 H new ATOM 0 HA LYS A 64 12.854 8.546 -0.586 1.00 0.00 H new ATOM 0 HB2 LYS A 64 12.354 6.457 -2.529 1.00 0.00 H new ATOM 0 HB3 LYS A 64 12.705 7.915 -3.435 1.00 0.00 H new ATOM 0 HG2 LYS A 64 14.886 8.081 -2.607 1.00 0.00 H new ATOM 0 HG3 LYS A 64 14.473 7.358 -1.065 1.00 0.00 H new ATOM 0 HD2 LYS A 64 14.351 5.119 -2.062 1.00 0.00 H new ATOM 0 HD3 LYS A 64 14.499 5.775 -3.681 1.00 0.00 H new ATOM 0 HE2 LYS A 64 16.726 6.718 -2.001 1.00 0.00 H new ATOM 0 HE3 LYS A 64 16.646 4.967 -1.982 1.00 0.00 H new ATOM 0 HZ1 LYS A 64 17.856 5.769 -3.947 1.00 0.00 H new ATOM 0 HZ2 LYS A 64 16.429 4.979 -4.420 1.00 0.00 H new ATOM 0 HZ3 LYS A 64 16.506 6.675 -4.438 1.00 0.00 H new ATOM 920 N MET A 65 12.435 10.564 -2.139 1.00 0.00 N ATOM 921 CA MET A 65 11.941 11.852 -2.709 1.00 0.00 C ATOM 922 C MET A 65 12.678 12.181 -4.009 1.00 0.00 C ATOM 923 O MET A 65 13.843 11.876 -4.170 1.00 0.00 O ATOM 924 CB MET A 65 12.240 12.902 -1.641 1.00 0.00 C ATOM 925 CG MET A 65 11.187 14.008 -1.716 1.00 0.00 C ATOM 926 SD MET A 65 11.309 15.056 -0.246 1.00 0.00 S ATOM 927 CE MET A 65 9.584 14.899 0.273 1.00 0.00 C ATOM 0 H MET A 65 13.429 10.539 -1.913 1.00 0.00 H new ATOM 0 HA MET A 65 10.879 11.810 -2.953 1.00 0.00 H new ATOM 0 HB2 MET A 65 12.234 12.444 -0.652 1.00 0.00 H new ATOM 0 HB3 MET A 65 13.235 13.320 -1.793 1.00 0.00 H new ATOM 0 HG2 MET A 65 11.335 14.606 -2.615 1.00 0.00 H new ATOM 0 HG3 MET A 65 10.190 13.572 -1.784 1.00 0.00 H new ATOM 0 HE1 MET A 65 9.169 15.889 0.462 1.00 0.00 H new ATOM 0 HE2 MET A 65 9.010 14.409 -0.514 1.00 0.00 H new ATOM 0 HE3 MET A 65 9.531 14.304 1.185 1.00 0.00 H new ATOM 937 N THR A 66 12.003 12.800 -4.937 1.00 0.00 N ATOM 938 CA THR A 66 12.658 13.148 -6.230 1.00 0.00 C ATOM 939 C THR A 66 13.227 14.569 -6.175 1.00 0.00 C ATOM 940 O THR A 66 13.119 15.256 -5.178 1.00 0.00 O ATOM 941 CB THR A 66 11.546 13.055 -7.275 1.00 0.00 C ATOM 942 OG1 THR A 66 10.493 12.243 -6.774 1.00 0.00 O ATOM 943 CG2 THR A 66 12.100 12.439 -8.560 1.00 0.00 C ATOM 0 H THR A 66 11.026 13.080 -4.856 1.00 0.00 H new ATOM 0 HA THR A 66 13.491 12.484 -6.460 1.00 0.00 H new ATOM 0 HB THR A 66 11.165 14.054 -7.489 1.00 0.00 H new ATOM 0 HG1 THR A 66 9.779 12.184 -7.443 1.00 0.00 H new ATOM 0 HG21 THR A 66 11.306 12.373 -9.304 1.00 0.00 H new ATOM 0 HG22 THR A 66 12.907 13.063 -8.944 1.00 0.00 H new ATOM 0 HG23 THR A 66 12.483 11.440 -8.349 1.00 0.00 H new ATOM 951 N ASP A 67 13.830 15.014 -7.243 1.00 0.00 N ATOM 952 CA ASP A 67 14.408 16.388 -7.265 1.00 0.00 C ATOM 953 C ASP A 67 13.309 17.433 -7.052 1.00 0.00 C ATOM 954 O ASP A 67 13.579 18.590 -6.798 1.00 0.00 O ATOM 955 CB ASP A 67 15.023 16.536 -8.657 1.00 0.00 C ATOM 956 CG ASP A 67 16.549 16.478 -8.550 1.00 0.00 C ATOM 957 OD1 ASP A 67 17.132 17.473 -8.152 1.00 0.00 O ATOM 958 OD2 ASP A 67 17.106 15.442 -8.866 1.00 0.00 O ATOM 0 H ASP A 67 13.948 14.483 -8.106 1.00 0.00 H new ATOM 0 HA ASP A 67 15.143 16.537 -6.474 1.00 0.00 H new ATOM 0 HB2 ASP A 67 14.663 15.742 -9.311 1.00 0.00 H new ATOM 0 HB3 ASP A 67 14.715 17.481 -9.104 1.00 0.00 H new ATOM 963 N SER A 68 12.071 17.034 -7.151 1.00 0.00 N ATOM 964 CA SER A 68 10.957 18.004 -6.955 1.00 0.00 C ATOM 965 C SER A 68 10.406 17.875 -5.536 1.00 0.00 C ATOM 966 O SER A 68 9.385 18.441 -5.199 1.00 0.00 O ATOM 967 CB SER A 68 9.897 17.606 -7.981 1.00 0.00 C ATOM 968 OG SER A 68 10.320 18.016 -9.274 1.00 0.00 O ATOM 0 H SER A 68 11.783 16.078 -7.359 1.00 0.00 H new ATOM 0 HA SER A 68 11.276 19.038 -7.086 1.00 0.00 H new ATOM 0 HB2 SER A 68 9.742 16.527 -7.961 1.00 0.00 H new ATOM 0 HB3 SER A 68 8.942 18.070 -7.734 1.00 0.00 H new ATOM 0 HG SER A 68 9.644 17.761 -9.936 1.00 0.00 H new ATOM 974 N ASN A 69 11.078 17.131 -4.702 1.00 0.00 N ATOM 975 CA ASN A 69 10.607 16.957 -3.303 1.00 0.00 C ATOM 976 C ASN A 69 9.357 16.069 -3.277 1.00 0.00 C ATOM 977 O ASN A 69 8.624 16.034 -2.308 1.00 0.00 O ATOM 978 CB ASN A 69 10.306 18.377 -2.799 1.00 0.00 C ATOM 979 CG ASN A 69 8.821 18.519 -2.448 1.00 0.00 C ATOM 980 OD1 ASN A 69 8.403 18.153 -1.368 1.00 0.00 O ATOM 981 ND2 ASN A 69 8.002 19.038 -3.322 1.00 0.00 N ATOM 0 H ASN A 69 11.938 16.634 -4.933 1.00 0.00 H new ATOM 0 HA ASN A 69 11.345 16.466 -2.669 1.00 0.00 H new ATOM 0 HB2 ASN A 69 10.915 18.595 -1.922 1.00 0.00 H new ATOM 0 HB3 ASN A 69 10.576 19.105 -3.564 1.00 0.00 H new ATOM 0 HD21 ASN A 69 7.012 19.136 -3.098 1.00 0.00 H new ATOM 0 HD22 ASN A 69 8.352 19.346 -4.229 1.00 0.00 H new ATOM 988 N LYS A 70 9.116 15.341 -4.331 1.00 0.00 N ATOM 989 CA LYS A 70 7.922 14.450 -4.367 1.00 0.00 C ATOM 990 C LYS A 70 8.279 13.082 -3.784 1.00 0.00 C ATOM 991 O LYS A 70 9.300 12.507 -4.111 1.00 0.00 O ATOM 992 CB LYS A 70 7.563 14.327 -5.848 1.00 0.00 C ATOM 993 CG LYS A 70 6.151 14.869 -6.080 1.00 0.00 C ATOM 994 CD LYS A 70 6.001 16.223 -5.383 1.00 0.00 C ATOM 995 CE LYS A 70 5.094 16.070 -4.158 1.00 0.00 C ATOM 996 NZ LYS A 70 3.708 16.104 -4.701 1.00 0.00 N ATOM 0 H LYS A 70 9.695 15.324 -5.171 1.00 0.00 H new ATOM 0 HA LYS A 70 7.090 14.842 -3.781 1.00 0.00 H new ATOM 0 HB2 LYS A 70 8.280 14.881 -6.454 1.00 0.00 H new ATOM 0 HB3 LYS A 70 7.619 13.284 -6.161 1.00 0.00 H new ATOM 0 HG2 LYS A 70 5.962 14.975 -7.148 1.00 0.00 H new ATOM 0 HG3 LYS A 70 5.413 14.166 -5.694 1.00 0.00 H new ATOM 0 HD2 LYS A 70 6.979 16.598 -5.080 1.00 0.00 H new ATOM 0 HD3 LYS A 70 5.579 16.954 -6.072 1.00 0.00 H new ATOM 0 HE2 LYS A 70 5.291 15.134 -3.635 1.00 0.00 H new ATOM 0 HE3 LYS A 70 5.258 16.875 -3.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 70 3.027 16.005 -3.921 1.00 0.00 H new ATOM 0 HZ2 LYS A 70 3.548 17.009 -5.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 70 3.580 15.322 -5.374 1.00 0.00 H new ATOM 1010 N ILE A 71 7.462 12.560 -2.911 1.00 0.00 N ATOM 1011 CA ILE A 71 7.774 11.240 -2.304 1.00 0.00 C ATOM 1012 C ILE A 71 7.506 10.100 -3.290 1.00 0.00 C ATOM 1013 O ILE A 71 6.390 9.880 -3.718 1.00 0.00 O ATOM 1014 CB ILE A 71 6.834 11.133 -1.105 1.00 0.00 C ATOM 1015 CG1 ILE A 71 6.909 9.717 -0.529 1.00 0.00 C ATOM 1016 CG2 ILE A 71 5.400 11.426 -1.547 1.00 0.00 C ATOM 1017 CD1 ILE A 71 8.358 9.233 -0.559 1.00 0.00 C ATOM 0 H ILE A 71 6.594 12.991 -2.594 1.00 0.00 H new ATOM 0 HA ILE A 71 8.824 11.163 -2.023 1.00 0.00 H new ATOM 0 HB ILE A 71 7.132 11.856 -0.345 1.00 0.00 H new ATOM 0 HG12 ILE A 71 6.532 9.708 0.494 1.00 0.00 H new ATOM 0 HG13 ILE A 71 6.277 9.043 -1.107 1.00 0.00 H new ATOM 0 HG21 ILE A 71 4.732 11.349 -0.689 1.00 0.00 H new ATOM 0 HG22 ILE A 71 5.345 12.433 -1.960 1.00 0.00 H new ATOM 0 HG23 ILE A 71 5.099 10.705 -2.307 1.00 0.00 H new ATOM 0 HD11 ILE A 71 8.413 8.225 -0.149 1.00 0.00 H new ATOM 0 HD12 ILE A 71 8.718 9.227 -1.588 1.00 0.00 H new ATOM 0 HD13 ILE A 71 8.977 9.902 0.038 1.00 0.00 H new ATOM 1029 N VAL A 72 8.525 9.359 -3.628 1.00 0.00 N ATOM 1030 CA VAL A 72 8.345 8.211 -4.559 1.00 0.00 C ATOM 1031 C VAL A 72 8.430 6.910 -3.759 1.00 0.00 C ATOM 1032 O VAL A 72 9.205 6.797 -2.830 1.00 0.00 O ATOM 1033 CB VAL A 72 9.501 8.312 -5.554 1.00 0.00 C ATOM 1034 CG1 VAL A 72 10.814 8.509 -4.795 1.00 0.00 C ATOM 1035 CG2 VAL A 72 9.577 7.024 -6.377 1.00 0.00 C ATOM 0 H VAL A 72 9.479 9.501 -3.297 1.00 0.00 H new ATOM 0 HA VAL A 72 7.383 8.225 -5.072 1.00 0.00 H new ATOM 0 HB VAL A 72 9.335 9.160 -6.218 1.00 0.00 H new ATOM 0 HG11 VAL A 72 11.638 8.581 -5.505 1.00 0.00 H new ATOM 0 HG12 VAL A 72 10.761 9.425 -4.207 1.00 0.00 H new ATOM 0 HG13 VAL A 72 10.981 7.661 -4.131 1.00 0.00 H new ATOM 0 HG21 VAL A 72 10.401 7.094 -7.087 1.00 0.00 H new ATOM 0 HG22 VAL A 72 9.742 6.176 -5.712 1.00 0.00 H new ATOM 0 HG23 VAL A 72 8.642 6.883 -6.919 1.00 0.00 H new ATOM 1045 N CYS A 73 7.634 5.934 -4.090 1.00 0.00 N ATOM 1046 CA CYS A 73 7.676 4.659 -3.318 1.00 0.00 C ATOM 1047 C CYS A 73 8.389 3.560 -4.107 1.00 0.00 C ATOM 1048 O CYS A 73 8.348 3.520 -5.320 1.00 0.00 O ATOM 1049 CB CYS A 73 6.213 4.285 -3.090 1.00 0.00 C ATOM 1050 SG CYS A 73 6.133 2.737 -2.158 1.00 0.00 S ATOM 0 H CYS A 73 6.960 5.961 -4.855 1.00 0.00 H new ATOM 0 HA CYS A 73 8.225 4.774 -2.384 1.00 0.00 H new ATOM 0 HB2 CYS A 73 5.703 5.079 -2.544 1.00 0.00 H new ATOM 0 HB3 CYS A 73 5.700 4.175 -4.046 1.00 0.00 H new ATOM 1055 N LYS A 74 9.037 2.662 -3.416 1.00 0.00 N ATOM 1056 CA LYS A 74 9.750 1.550 -4.104 1.00 0.00 C ATOM 1057 C LYS A 74 9.581 0.256 -3.303 1.00 0.00 C ATOM 1058 O LYS A 74 10.003 0.159 -2.167 1.00 0.00 O ATOM 1059 CB LYS A 74 11.218 1.976 -4.134 1.00 0.00 C ATOM 1060 CG LYS A 74 12.102 0.754 -4.398 1.00 0.00 C ATOM 1061 CD LYS A 74 13.438 1.206 -4.989 1.00 0.00 C ATOM 1062 CE LYS A 74 14.013 2.344 -4.142 1.00 0.00 C ATOM 1063 NZ LYS A 74 15.203 2.824 -4.899 1.00 0.00 N ATOM 0 H LYS A 74 9.103 2.652 -2.398 1.00 0.00 H new ATOM 0 HA LYS A 74 9.365 1.363 -5.106 1.00 0.00 H new ATOM 0 HB2 LYS A 74 11.374 2.725 -4.910 1.00 0.00 H new ATOM 0 HB3 LYS A 74 11.493 2.438 -3.186 1.00 0.00 H new ATOM 0 HG2 LYS A 74 12.270 0.207 -3.470 1.00 0.00 H new ATOM 0 HG3 LYS A 74 11.601 0.072 -5.085 1.00 0.00 H new ATOM 0 HD2 LYS A 74 14.137 0.370 -5.016 1.00 0.00 H new ATOM 0 HD3 LYS A 74 13.299 1.539 -6.018 1.00 0.00 H new ATOM 0 HE2 LYS A 74 13.283 3.142 -4.006 1.00 0.00 H new ATOM 0 HE3 LYS A 74 14.292 1.994 -3.148 1.00 0.00 H new ATOM 0 HZ1 LYS A 74 15.969 3.052 -4.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 74 15.522 2.080 -5.552 1.00 0.00 H new ATOM 0 HZ3 LYS A 74 14.950 3.675 -5.441 1.00 0.00 H new ATOM 1077 N CYS A 75 8.961 -0.734 -3.881 1.00 0.00 N ATOM 1078 CA CYS A 75 8.759 -2.017 -3.148 1.00 0.00 C ATOM 1079 C CYS A 75 9.657 -3.107 -3.734 1.00 0.00 C ATOM 1080 O CYS A 75 9.640 -3.369 -4.921 1.00 0.00 O ATOM 1081 CB CYS A 75 7.281 -2.354 -3.356 1.00 0.00 C ATOM 1082 SG CYS A 75 7.022 -4.141 -3.196 1.00 0.00 S ATOM 0 H CYS A 75 8.585 -0.712 -4.829 1.00 0.00 H new ATOM 0 HA CYS A 75 9.013 -1.941 -2.091 1.00 0.00 H new ATOM 0 HB2 CYS A 75 6.672 -1.823 -2.624 1.00 0.00 H new ATOM 0 HB3 CYS A 75 6.959 -2.019 -4.342 1.00 0.00 H new ATOM 1087 N THR A 76 10.441 -3.748 -2.912 1.00 0.00 N ATOM 1088 CA THR A 76 11.339 -4.823 -3.427 1.00 0.00 C ATOM 1089 C THR A 76 11.793 -5.733 -2.283 1.00 0.00 C ATOM 1090 O THR A 76 12.795 -6.414 -2.379 1.00 0.00 O ATOM 1091 CB THR A 76 12.532 -4.086 -4.035 1.00 0.00 C ATOM 1092 OG1 THR A 76 13.523 -5.029 -4.420 1.00 0.00 O ATOM 1093 CG2 THR A 76 13.118 -3.120 -3.003 1.00 0.00 C ATOM 0 H THR A 76 10.500 -3.576 -1.908 1.00 0.00 H new ATOM 0 HA THR A 76 10.840 -5.461 -4.156 1.00 0.00 H new ATOM 0 HB THR A 76 12.205 -3.524 -4.910 1.00 0.00 H new ATOM 0 HG1 THR A 76 13.706 -5.635 -3.672 1.00 0.00 H new ATOM 0 HG21 THR A 76 13.969 -2.595 -3.438 1.00 0.00 H new ATOM 0 HG22 THR A 76 12.357 -2.397 -2.708 1.00 0.00 H new ATOM 0 HG23 THR A 76 13.446 -3.679 -2.127 1.00 0.00 H new ATOM 1101 N LYS A 77 11.065 -5.753 -1.200 1.00 0.00 N ATOM 1102 CA LYS A 77 11.459 -6.622 -0.054 1.00 0.00 C ATOM 1103 C LYS A 77 11.344 -8.098 -0.450 1.00 0.00 C ATOM 1104 O LYS A 77 10.518 -8.825 0.066 1.00 0.00 O ATOM 1105 CB LYS A 77 10.463 -6.286 1.056 1.00 0.00 C ATOM 1106 CG LYS A 77 10.908 -6.955 2.360 1.00 0.00 C ATOM 1107 CD LYS A 77 12.159 -6.255 2.892 1.00 0.00 C ATOM 1108 CE LYS A 77 12.294 -6.520 4.392 1.00 0.00 C ATOM 1109 NZ LYS A 77 13.560 -7.291 4.533 1.00 0.00 N ATOM 0 H LYS A 77 10.216 -5.206 -1.059 1.00 0.00 H new ATOM 0 HA LYS A 77 12.490 -6.455 0.259 1.00 0.00 H new ATOM 0 HB2 LYS A 77 10.403 -5.206 1.191 1.00 0.00 H new ATOM 0 HB3 LYS A 77 9.466 -6.629 0.781 1.00 0.00 H new ATOM 0 HG2 LYS A 77 10.108 -6.904 3.099 1.00 0.00 H new ATOM 0 HG3 LYS A 77 11.115 -8.011 2.187 1.00 0.00 H new ATOM 0 HD2 LYS A 77 13.043 -6.618 2.367 1.00 0.00 H new ATOM 0 HD3 LYS A 77 12.096 -5.183 2.706 1.00 0.00 H new ATOM 0 HE2 LYS A 77 12.334 -5.588 4.956 1.00 0.00 H new ATOM 0 HE3 LYS A 77 11.443 -7.085 4.771 1.00 0.00 H new ATOM 0 HZ1 LYS A 77 13.722 -7.511 5.536 1.00 0.00 H new ATOM 0 HZ2 LYS A 77 13.490 -8.176 3.991 1.00 0.00 H new ATOM 0 HZ3 LYS A 77 14.353 -6.725 4.170 1.00 0.00 H new ATOM 1123 N GLU A 78 12.161 -8.543 -1.364 1.00 0.00 N ATOM 1124 CA GLU A 78 12.095 -9.971 -1.794 1.00 0.00 C ATOM 1125 C GLU A 78 10.703 -10.287 -2.350 1.00 0.00 C ATOM 1126 O GLU A 78 9.708 -10.158 -1.666 1.00 0.00 O ATOM 1127 CB GLU A 78 12.362 -10.780 -0.524 1.00 0.00 C ATOM 1128 CG GLU A 78 13.848 -11.136 -0.449 1.00 0.00 C ATOM 1129 CD GLU A 78 14.002 -12.645 -0.256 1.00 0.00 C ATOM 1130 OE1 GLU A 78 13.112 -13.242 0.327 1.00 0.00 O ATOM 1131 OE2 GLU A 78 15.008 -13.178 -0.696 1.00 0.00 O ATOM 0 H GLU A 78 12.872 -7.981 -1.833 1.00 0.00 H new ATOM 0 HA GLU A 78 12.813 -10.201 -2.581 1.00 0.00 H new ATOM 0 HB2 GLU A 78 12.070 -10.205 0.355 1.00 0.00 H new ATOM 0 HB3 GLU A 78 11.759 -11.688 -0.525 1.00 0.00 H new ATOM 0 HG2 GLU A 78 14.355 -10.822 -1.362 1.00 0.00 H new ATOM 0 HG3 GLU A 78 14.319 -10.603 0.377 1.00 0.00 H new ATOM 1138 N GLY A 79 10.625 -10.698 -3.588 1.00 0.00 N ATOM 1139 CA GLY A 79 9.295 -11.015 -4.182 1.00 0.00 C ATOM 1140 C GLY A 79 8.296 -9.924 -3.794 1.00 0.00 C ATOM 1141 O GLY A 79 7.108 -10.159 -3.702 1.00 0.00 O ATOM 0 H GLY A 79 11.422 -10.827 -4.211 1.00 0.00 H new ATOM 0 HA2 GLY A 79 9.375 -11.082 -5.267 1.00 0.00 H new ATOM 0 HA3 GLY A 79 8.947 -11.985 -3.828 1.00 0.00 H new ATOM 1145 N SER A 80 8.775 -8.733 -3.561 1.00 0.00 N ATOM 1146 CA SER A 80 7.861 -7.620 -3.172 1.00 0.00 C ATOM 1147 C SER A 80 7.298 -6.930 -4.420 1.00 0.00 C ATOM 1148 O SER A 80 7.989 -6.741 -5.402 1.00 0.00 O ATOM 1149 CB SER A 80 8.739 -6.658 -2.373 1.00 0.00 C ATOM 1150 OG SER A 80 8.107 -6.359 -1.135 1.00 0.00 O ATOM 0 H SER A 80 9.762 -8.481 -3.623 1.00 0.00 H new ATOM 0 HA SER A 80 7.004 -7.969 -2.595 1.00 0.00 H new ATOM 0 HB2 SER A 80 9.718 -7.104 -2.196 1.00 0.00 H new ATOM 0 HB3 SER A 80 8.904 -5.742 -2.940 1.00 0.00 H new ATOM 0 HG SER A 80 7.693 -5.472 -1.185 1.00 0.00 H new ATOM 1156 N GLU A 81 6.049 -6.552 -4.387 1.00 0.00 N ATOM 1157 CA GLU A 81 5.439 -5.875 -5.568 1.00 0.00 C ATOM 1158 C GLU A 81 4.562 -4.706 -5.114 1.00 0.00 C ATOM 1159 O GLU A 81 3.537 -4.904 -4.493 1.00 0.00 O ATOM 1160 CB GLU A 81 4.591 -6.951 -6.245 1.00 0.00 C ATOM 1161 CG GLU A 81 4.620 -6.744 -7.761 1.00 0.00 C ATOM 1162 CD GLU A 81 5.919 -7.316 -8.331 1.00 0.00 C ATOM 1163 OE1 GLU A 81 6.609 -8.005 -7.598 1.00 0.00 O ATOM 1164 OE2 GLU A 81 6.201 -7.056 -9.488 1.00 0.00 O ATOM 0 H GLU A 81 5.423 -6.683 -3.592 1.00 0.00 H new ATOM 0 HA GLU A 81 6.190 -5.463 -6.242 1.00 0.00 H new ATOM 0 HB2 GLU A 81 4.973 -7.941 -5.995 1.00 0.00 H new ATOM 0 HB3 GLU A 81 3.565 -6.904 -5.880 1.00 0.00 H new ATOM 0 HG2 GLU A 81 3.762 -7.234 -8.222 1.00 0.00 H new ATOM 0 HG3 GLU A 81 4.545 -5.682 -7.995 1.00 0.00 H new ATOM 1171 N PRO A 82 5.000 -3.518 -5.442 1.00 0.00 N ATOM 1172 CA PRO A 82 4.248 -2.295 -5.062 1.00 0.00 C ATOM 1173 C PRO A 82 2.922 -2.221 -5.822 1.00 0.00 C ATOM 1174 O PRO A 82 2.797 -2.724 -6.921 1.00 0.00 O ATOM 1175 CB PRO A 82 5.167 -1.150 -5.478 1.00 0.00 C ATOM 1176 CG PRO A 82 6.113 -1.736 -6.481 1.00 0.00 C ATOM 1177 CD PRO A 82 6.220 -3.211 -6.191 1.00 0.00 C ATOM 0 HA PRO A 82 3.998 -2.269 -4.001 1.00 0.00 H new ATOM 0 HB2 PRO A 82 4.597 -0.328 -5.911 1.00 0.00 H new ATOM 0 HB3 PRO A 82 5.705 -0.748 -4.620 1.00 0.00 H new ATOM 0 HG2 PRO A 82 5.749 -1.570 -7.495 1.00 0.00 H new ATOM 0 HG3 PRO A 82 7.091 -1.259 -6.411 1.00 0.00 H new ATOM 0 HD2 PRO A 82 6.281 -3.794 -7.110 1.00 0.00 H new ATOM 0 HD3 PRO A 82 7.113 -3.439 -5.609 1.00 0.00 H new ATOM 1185 N LEU A 83 1.931 -1.594 -5.249 1.00 0.00 N ATOM 1186 CA LEU A 83 0.621 -1.484 -5.948 1.00 0.00 C ATOM 1187 C LEU A 83 0.320 -0.025 -6.274 1.00 0.00 C ATOM 1188 O LEU A 83 0.247 0.815 -5.403 1.00 0.00 O ATOM 1189 CB LEU A 83 -0.399 -2.063 -4.963 1.00 0.00 C ATOM 1190 CG LEU A 83 -1.040 -3.323 -5.556 1.00 0.00 C ATOM 1191 CD1 LEU A 83 -1.338 -3.109 -7.041 1.00 0.00 C ATOM 1192 CD2 LEU A 83 -0.078 -4.503 -5.396 1.00 0.00 C ATOM 0 H LEU A 83 1.972 -1.155 -4.329 1.00 0.00 H new ATOM 0 HA LEU A 83 0.604 -2.018 -6.898 1.00 0.00 H new ATOM 0 HB2 LEU A 83 0.090 -2.303 -4.019 1.00 0.00 H new ATOM 0 HB3 LEU A 83 -1.168 -1.322 -4.744 1.00 0.00 H new ATOM 0 HG LEU A 83 -1.972 -3.532 -5.031 1.00 0.00 H new ATOM 0 HD11 LEU A 83 -1.793 -4.009 -7.454 1.00 0.00 H new ATOM 0 HD12 LEU A 83 -2.023 -2.270 -7.157 1.00 0.00 H new ATOM 0 HD13 LEU A 83 -0.410 -2.896 -7.571 1.00 0.00 H new ATOM 0 HD21 LEU A 83 -0.531 -5.401 -5.817 1.00 0.00 H new ATOM 0 HD22 LEU A 83 0.853 -4.287 -5.919 1.00 0.00 H new ATOM 0 HD23 LEU A 83 0.129 -4.663 -4.338 1.00 0.00 H new ATOM 1204 N PHE A 84 0.158 0.270 -7.537 1.00 0.00 N ATOM 1205 CA PHE A 84 -0.123 1.671 -7.971 1.00 0.00 C ATOM 1206 C PHE A 84 0.745 2.662 -7.199 1.00 0.00 C ATOM 1207 O PHE A 84 1.696 3.213 -7.714 1.00 0.00 O ATOM 1208 CB PHE A 84 -1.605 1.939 -7.671 1.00 0.00 C ATOM 1209 CG PHE A 84 -2.315 0.676 -7.248 1.00 0.00 C ATOM 1210 CD1 PHE A 84 -2.726 -0.252 -8.211 1.00 0.00 C ATOM 1211 CD2 PHE A 84 -2.575 0.442 -5.892 1.00 0.00 C ATOM 1212 CE1 PHE A 84 -3.400 -1.415 -7.819 1.00 0.00 C ATOM 1213 CE2 PHE A 84 -3.246 -0.722 -5.499 1.00 0.00 C ATOM 1214 CZ PHE A 84 -3.658 -1.651 -6.463 1.00 0.00 C ATOM 0 H PHE A 84 0.209 -0.409 -8.296 1.00 0.00 H new ATOM 0 HA PHE A 84 0.100 1.794 -9.031 1.00 0.00 H new ATOM 0 HB2 PHE A 84 -1.689 2.688 -6.883 1.00 0.00 H new ATOM 0 HB3 PHE A 84 -2.089 2.352 -8.556 1.00 0.00 H new ATOM 0 HD1 PHE A 84 -2.523 -0.071 -9.256 1.00 0.00 H new ATOM 0 HD2 PHE A 84 -2.258 1.159 -5.150 1.00 0.00 H new ATOM 0 HE1 PHE A 84 -3.721 -2.130 -8.562 1.00 0.00 H new ATOM 0 HE2 PHE A 84 -3.446 -0.904 -4.453 1.00 0.00 H new ATOM 0 HZ PHE A 84 -4.175 -2.550 -6.160 1.00 0.00 H new ATOM 1224 N GLU A 85 0.404 2.899 -5.969 1.00 0.00 N ATOM 1225 CA GLU A 85 1.185 3.870 -5.145 1.00 0.00 C ATOM 1226 C GLU A 85 2.282 3.168 -4.340 1.00 0.00 C ATOM 1227 O GLU A 85 3.273 3.769 -3.977 1.00 0.00 O ATOM 1228 CB GLU A 85 0.155 4.499 -4.207 1.00 0.00 C ATOM 1229 CG GLU A 85 -1.084 4.908 -5.006 1.00 0.00 C ATOM 1230 CD GLU A 85 -0.656 5.662 -6.267 1.00 0.00 C ATOM 1231 OE1 GLU A 85 0.395 6.284 -6.233 1.00 0.00 O ATOM 1232 OE2 GLU A 85 -1.384 5.607 -7.244 1.00 0.00 O ATOM 0 H GLU A 85 -0.385 2.463 -5.491 1.00 0.00 H new ATOM 0 HA GLU A 85 1.693 4.607 -5.767 1.00 0.00 H new ATOM 0 HB2 GLU A 85 -0.121 3.791 -3.426 1.00 0.00 H new ATOM 0 HB3 GLU A 85 0.584 5.370 -3.711 1.00 0.00 H new ATOM 0 HG2 GLU A 85 -1.662 4.025 -5.277 1.00 0.00 H new ATOM 0 HG3 GLU A 85 -1.731 5.538 -4.396 1.00 0.00 H new ATOM 1239 N GLY A 86 2.109 1.913 -4.038 1.00 0.00 N ATOM 1240 CA GLY A 86 3.137 1.195 -3.237 1.00 0.00 C ATOM 1241 C GLY A 86 2.563 0.915 -1.850 1.00 0.00 C ATOM 1242 O GLY A 86 2.942 -0.031 -1.189 1.00 0.00 O ATOM 0 H GLY A 86 1.301 1.354 -4.311 1.00 0.00 H new ATOM 0 HA2 GLY A 86 3.415 0.262 -3.727 1.00 0.00 H new ATOM 0 HA3 GLY A 86 4.043 1.796 -3.158 1.00 0.00 H new ATOM 1246 N VAL A 87 1.638 1.729 -1.411 1.00 0.00 N ATOM 1247 CA VAL A 87 1.021 1.508 -0.073 1.00 0.00 C ATOM 1248 C VAL A 87 0.787 0.014 0.131 1.00 0.00 C ATOM 1249 O VAL A 87 0.844 -0.499 1.231 1.00 0.00 O ATOM 1250 CB VAL A 87 -0.302 2.267 -0.128 1.00 0.00 C ATOM 1251 CG1 VAL A 87 -0.954 2.257 1.256 1.00 0.00 C ATOM 1252 CG2 VAL A 87 -0.044 3.713 -0.558 1.00 0.00 C ATOM 0 H VAL A 87 1.284 2.537 -1.923 1.00 0.00 H new ATOM 0 HA VAL A 87 1.645 1.852 0.752 1.00 0.00 H new ATOM 0 HB VAL A 87 -0.966 1.787 -0.847 1.00 0.00 H new ATOM 0 HG11 VAL A 87 -1.899 2.799 1.217 1.00 0.00 H new ATOM 0 HG12 VAL A 87 -1.139 1.228 1.564 1.00 0.00 H new ATOM 0 HG13 VAL A 87 -0.290 2.737 1.975 1.00 0.00 H new ATOM 0 HG21 VAL A 87 -0.989 4.255 -0.597 1.00 0.00 H new ATOM 0 HG22 VAL A 87 0.620 4.193 0.161 1.00 0.00 H new ATOM 0 HG23 VAL A 87 0.421 3.722 -1.544 1.00 0.00 H new ATOM 1262 N PHE A 88 0.549 -0.688 -0.936 1.00 0.00 N ATOM 1263 CA PHE A 88 0.339 -2.155 -0.841 1.00 0.00 C ATOM 1264 C PHE A 88 1.426 -2.848 -1.656 1.00 0.00 C ATOM 1265 O PHE A 88 1.323 -2.989 -2.855 1.00 0.00 O ATOM 1266 CB PHE A 88 -1.040 -2.411 -1.449 1.00 0.00 C ATOM 1267 CG PHE A 88 -1.973 -1.283 -1.085 1.00 0.00 C ATOM 1268 CD1 PHE A 88 -2.336 -1.078 0.252 1.00 0.00 C ATOM 1269 CD2 PHE A 88 -2.474 -0.441 -2.082 1.00 0.00 C ATOM 1270 CE1 PHE A 88 -3.203 -0.033 0.589 1.00 0.00 C ATOM 1271 CE2 PHE A 88 -3.342 0.606 -1.746 1.00 0.00 C ATOM 1272 CZ PHE A 88 -3.706 0.809 -0.410 1.00 0.00 C ATOM 0 H PHE A 88 0.490 -0.305 -1.879 1.00 0.00 H new ATOM 0 HA PHE A 88 0.388 -2.531 0.181 1.00 0.00 H new ATOM 0 HB2 PHE A 88 -0.960 -2.495 -2.533 1.00 0.00 H new ATOM 0 HB3 PHE A 88 -1.439 -3.358 -1.085 1.00 0.00 H new ATOM 0 HD1 PHE A 88 -1.947 -1.727 1.023 1.00 0.00 H new ATOM 0 HD2 PHE A 88 -2.192 -0.598 -3.113 1.00 0.00 H new ATOM 0 HE1 PHE A 88 -3.484 0.124 1.620 1.00 0.00 H new ATOM 0 HE2 PHE A 88 -3.730 1.256 -2.517 1.00 0.00 H new ATOM 0 HZ PHE A 88 -4.375 1.616 -0.150 1.00 0.00 H new ATOM 1282 N CYS A 89 2.483 -3.264 -1.025 1.00 0.00 N ATOM 1283 CA CYS A 89 3.574 -3.914 -1.791 1.00 0.00 C ATOM 1284 C CYS A 89 3.603 -5.414 -1.504 1.00 0.00 C ATOM 1285 O CYS A 89 3.962 -5.849 -0.428 1.00 0.00 O ATOM 1286 CB CYS A 89 4.849 -3.220 -1.299 1.00 0.00 C ATOM 1287 SG CYS A 89 6.249 -4.370 -1.346 1.00 0.00 S ATOM 0 H CYS A 89 2.638 -3.183 -0.020 1.00 0.00 H new ATOM 0 HA CYS A 89 3.453 -3.818 -2.870 1.00 0.00 H new ATOM 0 HB2 CYS A 89 5.062 -2.351 -1.922 1.00 0.00 H new ATOM 0 HB3 CYS A 89 4.703 -2.855 -0.282 1.00 0.00 H new ATOM 1292 N SER A 90 3.221 -6.204 -2.469 1.00 0.00 N ATOM 1293 CA SER A 90 3.219 -7.683 -2.269 1.00 0.00 C ATOM 1294 C SER A 90 4.636 -8.179 -1.973 1.00 0.00 C ATOM 1295 O SER A 90 5.171 -8.907 -2.793 1.00 0.00 O ATOM 1296 CB SER A 90 2.714 -8.260 -3.591 1.00 0.00 C ATOM 1297 OG SER A 90 1.536 -7.567 -3.984 1.00 0.00 O ATOM 1298 OXT SER A 90 5.163 -7.821 -0.932 1.00 0.00 O ATOM 0 H SER A 90 2.910 -5.890 -3.388 1.00 0.00 H new ATOM 0 HA SER A 90 2.596 -7.985 -1.428 1.00 0.00 H new ATOM 0 HB2 SER A 90 3.481 -8.164 -4.360 1.00 0.00 H new ATOM 0 HB3 SER A 90 2.505 -9.324 -3.481 1.00 0.00 H new ATOM 0 HG SER A 90 1.209 -7.932 -4.833 1.00 0.00 H new