USER MOD reduce.3.24.130724 H: found=0, std=0, add=347, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 346 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 11 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 37 TYR OH : rot 180:sc= 0 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= -0.93 USER MOD Single : A 14 HIS : no HE2:sc= 0 X(o=0,f=-0.047) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 GLN : amide:sc= -0.593 K(o=-0.59,f=-3.3!) USER MOD Single : A 24 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 27 ASN : amide:sc= -1.44 K(o=-1.4,f=-5.2!) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 36 SER OG : rot 180:sc= 0 USER MOD Single : A 38 THR OG1 : rot -53:sc= 0.376 USER MOD Single : A 42 CYS SG : rot 56:sc= -24.1! USER MOD Single : A 43 ASN : amide:sc= 0.288 X(o=0.29,f=-0.029) USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 GLN : amide:sc= -2.35 K(o=-2.3,f=-6.4!) USER MOD Single : A 54 THR OG1 : rot -160:sc= -1.64 USER MOD Single : A 55 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 88 N PRO A 7 7.743 5.086 9.800 1.00 0.00 N ATOM 89 CA PRO A 7 6.524 5.748 9.325 1.00 0.00 C ATOM 90 C PRO A 7 6.468 7.218 9.729 1.00 0.00 C ATOM 91 O PRO A 7 7.191 7.652 10.626 1.00 0.00 O ATOM 92 CB PRO A 7 5.404 4.962 10.011 1.00 0.00 C ATOM 93 CG PRO A 7 6.035 4.390 11.233 1.00 0.00 C ATOM 94 CD PRO A 7 7.466 4.110 10.867 1.00 0.00 C ATOM 0 HA PRO A 7 6.458 5.749 8.237 1.00 0.00 H new ATOM 0 HB2 PRO A 7 4.565 5.609 10.265 1.00 0.00 H new ATOM 0 HB3 PRO A 7 5.016 4.177 9.362 1.00 0.00 H new ATOM 0 HG2 PRO A 7 5.975 5.089 12.067 1.00 0.00 H new ATOM 0 HG3 PRO A 7 5.526 3.478 11.545 1.00 0.00 H new ATOM 0 HD2 PRO A 7 8.132 4.246 11.719 1.00 0.00 H new ATOM 0 HD3 PRO A 7 7.599 3.086 10.519 1.00 0.00 H new ATOM 102 N ILE A 8 5.606 7.977 9.063 1.00 0.00 N ATOM 103 CA ILE A 8 5.455 9.397 9.354 1.00 0.00 C ATOM 104 C ILE A 8 4.098 9.688 9.987 1.00 0.00 C ATOM 105 O ILE A 8 3.063 9.229 9.502 1.00 0.00 O ATOM 106 CB ILE A 8 5.609 10.253 8.083 1.00 0.00 C ATOM 107 CG1 ILE A 8 6.886 9.867 7.334 1.00 0.00 C ATOM 108 CG2 ILE A 8 5.623 11.732 8.438 1.00 0.00 C ATOM 109 CD1 ILE A 8 8.153 10.190 8.094 1.00 0.00 C ATOM 0 H ILE A 8 5.001 7.633 8.318 1.00 0.00 H new ATOM 0 HA ILE A 8 6.246 9.660 10.057 1.00 0.00 H new ATOM 0 HB ILE A 8 4.756 10.065 7.431 1.00 0.00 H new ATOM 0 HG12 ILE A 8 6.863 8.799 7.120 1.00 0.00 H new ATOM 0 HG13 ILE A 8 6.905 10.384 6.375 1.00 0.00 H new ATOM 0 HG21 ILE A 8 5.732 12.323 7.529 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.688 11.996 8.932 1.00 0.00 H new ATOM 0 HG23 ILE A 8 6.458 11.938 9.107 1.00 0.00 H new ATOM 0 HD11 ILE A 8 9.018 9.889 7.503 1.00 0.00 H new ATOM 0 HD12 ILE A 8 8.199 11.262 8.286 1.00 0.00 H new ATOM 0 HD13 ILE A 8 8.156 9.652 9.042 1.00 0.00 H new ATOM 121 N CYS A 9 4.110 10.454 11.073 1.00 0.00 N ATOM 122 CA CYS A 9 2.881 10.808 11.773 1.00 0.00 C ATOM 123 C CYS A 9 2.681 12.320 11.790 1.00 0.00 C ATOM 124 O CYS A 9 3.614 13.084 11.541 1.00 0.00 O ATOM 125 CB CYS A 9 2.912 10.270 13.205 1.00 0.00 C ATOM 126 SG CYS A 9 2.116 8.644 13.406 1.00 0.00 S ATOM 0 H CYS A 9 4.958 10.842 11.487 1.00 0.00 H new ATOM 0 HA CYS A 9 2.045 10.355 11.240 1.00 0.00 H new ATOM 0 HB2 CYS A 9 3.949 10.198 13.532 1.00 0.00 H new ATOM 0 HB3 CYS A 9 2.420 10.987 13.862 1.00 0.00 H new ATOM 131 N LYS A 10 1.458 12.746 12.086 1.00 0.00 N ATOM 132 CA LYS A 10 1.134 14.167 12.138 1.00 0.00 C ATOM 133 C LYS A 10 0.458 14.523 13.458 1.00 0.00 C ATOM 134 O LYS A 10 -0.325 13.741 13.996 1.00 0.00 O ATOM 135 CB LYS A 10 0.223 14.547 10.968 1.00 0.00 C ATOM 136 CG LYS A 10 -1.124 13.846 10.994 1.00 0.00 C ATOM 137 CD LYS A 10 -1.643 13.583 9.590 1.00 0.00 C ATOM 138 CE LYS A 10 -3.163 13.593 9.546 1.00 0.00 C ATOM 139 NZ LYS A 10 -3.678 13.528 8.151 1.00 0.00 N ATOM 0 H LYS A 10 0.674 12.127 12.294 1.00 0.00 H new ATOM 0 HA LYS A 10 2.065 14.729 12.063 1.00 0.00 H new ATOM 0 HB2 LYS A 10 0.062 15.625 10.979 1.00 0.00 H new ATOM 0 HB3 LYS A 10 0.729 14.309 10.032 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -1.034 12.902 11.532 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -1.843 14.457 11.540 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -1.253 14.340 8.909 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -1.274 12.619 9.239 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -3.548 12.747 10.115 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -3.534 14.497 10.028 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -4.718 13.537 8.164 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -3.331 14.349 7.614 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -3.345 12.653 7.698 1.00 0.00 H new ATOM 153 N SER A 11 0.765 15.709 13.974 1.00 0.00 N ATOM 154 CA SER A 11 0.189 16.167 15.233 1.00 0.00 C ATOM 155 C SER A 11 0.054 17.687 15.247 1.00 0.00 C ATOM 156 O SER A 11 0.880 18.400 14.677 1.00 0.00 O ATOM 157 CB SER A 11 1.052 15.709 16.410 1.00 0.00 C ATOM 158 OG SER A 11 0.275 15.566 17.587 1.00 0.00 O ATOM 0 H SER A 11 1.409 16.370 13.540 1.00 0.00 H new ATOM 0 HA SER A 11 -0.805 15.730 15.330 1.00 0.00 H new ATOM 0 HB2 SER A 11 1.529 14.759 16.168 1.00 0.00 H new ATOM 0 HB3 SER A 11 1.850 16.431 16.583 1.00 0.00 H new ATOM 0 HG SER A 11 0.849 15.271 18.324 1.00 0.00 H new ATOM 164 N ARG A 12 -0.994 18.175 15.903 1.00 0.00 N ATOM 165 CA ARG A 12 -1.239 19.610 15.991 1.00 0.00 C ATOM 166 C ARG A 12 -0.571 20.200 17.230 1.00 0.00 C ATOM 167 O ARG A 12 -0.537 19.572 18.288 1.00 0.00 O ATOM 168 CB ARG A 12 -2.742 19.891 16.027 1.00 0.00 C ATOM 169 CG ARG A 12 -3.477 19.136 17.122 1.00 0.00 C ATOM 170 CD ARG A 12 -4.880 19.685 17.331 1.00 0.00 C ATOM 171 NE ARG A 12 -5.190 19.870 18.746 1.00 0.00 N ATOM 172 CZ ARG A 12 -5.507 18.875 19.566 1.00 0.00 C ATOM 173 NH1 ARG A 12 -5.554 17.629 19.114 1.00 0.00 N ATOM 174 NH2 ARG A 12 -5.776 19.124 20.841 1.00 0.00 N ATOM 0 H ARG A 12 -1.686 17.598 16.381 1.00 0.00 H new ATOM 0 HA ARG A 12 -0.809 20.082 15.107 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -2.900 20.961 16.166 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -3.175 19.628 15.062 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -3.534 18.079 16.862 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -2.915 19.205 18.054 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -4.978 20.638 16.811 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.606 19.004 16.887 1.00 0.00 H new ATOM 0 HE ARG A 12 -5.161 20.816 19.126 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -5.346 17.434 18.135 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.798 16.866 19.746 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -5.739 20.081 21.192 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.019 18.359 21.470 1.00 0.00 H new ATOM 188 N SER A 13 -0.041 21.411 17.090 1.00 0.00 N ATOM 189 CA SER A 13 0.630 22.085 18.196 1.00 0.00 C ATOM 190 C SER A 13 -0.340 22.990 18.949 1.00 0.00 C ATOM 191 O SER A 13 -1.551 22.940 18.730 1.00 0.00 O ATOM 192 CB SER A 13 1.814 22.904 17.679 1.00 0.00 C ATOM 193 OG SER A 13 1.431 24.244 17.417 1.00 0.00 O ATOM 0 H SER A 13 -0.063 21.946 16.222 1.00 0.00 H new ATOM 0 HA SER A 13 0.998 21.324 18.884 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.619 22.889 18.414 1.00 0.00 H new ATOM 0 HB3 SER A 13 2.205 22.449 16.769 1.00 0.00 H new ATOM 0 HG SER A 13 2.205 24.747 17.089 1.00 0.00 H new ATOM 199 N HIS A 14 0.201 23.817 19.837 1.00 0.00 N ATOM 200 CA HIS A 14 -0.615 24.735 20.624 1.00 0.00 C ATOM 201 C HIS A 14 0.115 26.056 20.847 1.00 0.00 C ATOM 202 O HIS A 14 0.332 26.470 21.986 1.00 0.00 O ATOM 203 CB HIS A 14 -0.977 24.105 21.969 1.00 0.00 C ATOM 204 CG HIS A 14 -2.141 23.165 21.896 1.00 0.00 C ATOM 205 ND1 HIS A 14 -3.450 23.592 21.823 1.00 0.00 N ATOM 206 CD2 HIS A 14 -2.187 21.812 21.884 1.00 0.00 C ATOM 207 CE1 HIS A 14 -4.251 22.543 21.771 1.00 0.00 C ATOM 208 NE2 HIS A 14 -3.510 21.451 21.806 1.00 0.00 N ATOM 0 H HIS A 14 1.201 23.871 20.030 1.00 0.00 H new ATOM 0 HA HIS A 14 -1.531 24.936 20.068 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -0.110 23.568 22.354 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -1.204 24.897 22.683 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -3.753 24.566 21.811 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -1.341 21.142 21.928 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -5.329 22.573 21.710 1.00 0.00 H new ATOM 216 N GLU A 15 0.490 26.712 19.754 1.00 0.00 N ATOM 217 CA GLU A 15 1.197 27.985 19.832 1.00 0.00 C ATOM 218 C GLU A 15 1.377 28.594 18.444 1.00 0.00 C ATOM 219 O GLU A 15 1.172 29.792 18.249 1.00 0.00 O ATOM 220 CB GLU A 15 2.561 27.796 20.499 1.00 0.00 C ATOM 221 CG GLU A 15 3.007 28.993 21.323 1.00 0.00 C ATOM 222 CD GLU A 15 3.649 28.590 22.636 1.00 0.00 C ATOM 223 OE1 GLU A 15 4.806 28.120 22.611 1.00 0.00 O ATOM 224 OE2 GLU A 15 2.995 28.746 23.688 1.00 0.00 O ATOM 0 H GLU A 15 0.316 26.383 18.804 1.00 0.00 H new ATOM 0 HA GLU A 15 0.598 28.668 20.434 1.00 0.00 H new ATOM 0 HB2 GLU A 15 2.523 26.917 21.142 1.00 0.00 H new ATOM 0 HB3 GLU A 15 3.307 27.596 19.730 1.00 0.00 H new ATOM 0 HG2 GLU A 15 3.715 29.585 20.743 1.00 0.00 H new ATOM 0 HG3 GLU A 15 2.147 29.632 21.524 1.00 0.00 H new ATOM 231 N TYR A 16 1.762 27.760 17.485 1.00 0.00 N ATOM 232 CA TYR A 16 1.973 28.215 16.116 1.00 0.00 C ATOM 233 C TYR A 16 0.903 27.654 15.184 1.00 0.00 C ATOM 234 O TYR A 16 1.196 27.233 14.065 1.00 0.00 O ATOM 235 CB TYR A 16 3.361 27.799 15.626 1.00 0.00 C ATOM 236 CG TYR A 16 3.921 28.704 14.552 1.00 0.00 C ATOM 237 CD1 TYR A 16 4.646 29.842 14.884 1.00 0.00 C ATOM 238 CD2 TYR A 16 3.724 28.422 13.206 1.00 0.00 C ATOM 239 CE1 TYR A 16 5.158 30.673 13.906 1.00 0.00 C ATOM 240 CE2 TYR A 16 4.234 29.246 12.221 1.00 0.00 C ATOM 241 CZ TYR A 16 4.950 30.370 12.576 1.00 0.00 C ATOM 242 OH TYR A 16 5.459 31.194 11.599 1.00 0.00 O ATOM 0 H TYR A 16 1.934 26.765 17.630 1.00 0.00 H new ATOM 0 HA TYR A 16 1.903 29.303 16.107 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.047 27.786 16.473 1.00 0.00 H new ATOM 0 HB3 TYR A 16 3.311 26.780 15.241 1.00 0.00 H new ATOM 0 HD1 TYR A 16 4.812 30.081 15.924 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.162 27.543 12.925 1.00 0.00 H new ATOM 0 HE1 TYR A 16 5.718 31.555 14.181 1.00 0.00 H new ATOM 0 HE2 TYR A 16 4.073 29.011 11.179 1.00 0.00 H new ATOM 0 HH TYR A 16 5.225 30.838 10.716 1.00 0.00 H new ATOM 252 N LYS A 17 -0.340 27.654 15.654 1.00 0.00 N ATOM 253 CA LYS A 17 -1.457 27.147 14.865 1.00 0.00 C ATOM 254 C LYS A 17 -2.678 28.050 15.009 1.00 0.00 C ATOM 255 O LYS A 17 -3.662 27.682 15.649 1.00 0.00 O ATOM 256 CB LYS A 17 -1.809 25.722 15.297 1.00 0.00 C ATOM 257 CG LYS A 17 -1.427 25.411 16.734 1.00 0.00 C ATOM 258 CD LYS A 17 -2.158 26.314 17.713 1.00 0.00 C ATOM 259 CE LYS A 17 -3.599 25.870 17.912 1.00 0.00 C ATOM 260 NZ LYS A 17 -4.409 26.909 18.606 1.00 0.00 N ATOM 0 H LYS A 17 -0.599 28.000 16.578 1.00 0.00 H new ATOM 0 HA LYS A 17 -1.155 27.138 13.818 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -2.881 25.568 15.173 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -1.307 25.016 14.635 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -1.659 24.369 16.956 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -0.351 25.532 16.860 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -1.639 26.309 18.671 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -2.140 27.340 17.346 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -4.047 25.647 16.944 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -3.618 24.947 18.492 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -5.385 26.568 18.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -3.996 27.104 19.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -4.412 27.782 18.040 1.00 0.00 H new ATOM 315 N ILE A 21 -0.189 30.001 6.823 1.00 0.00 N ATOM 316 CA ILE A 21 -0.544 29.440 5.526 1.00 0.00 C ATOM 317 C ILE A 21 0.682 28.876 4.816 1.00 0.00 C ATOM 318 O ILE A 21 0.568 27.992 3.968 1.00 0.00 O ATOM 319 CB ILE A 21 -1.209 30.493 4.619 1.00 0.00 C ATOM 320 CG1 ILE A 21 -2.576 30.889 5.179 1.00 0.00 C ATOM 321 CG2 ILE A 21 -1.345 29.961 3.201 1.00 0.00 C ATOM 322 CD1 ILE A 21 -2.498 31.866 6.332 1.00 0.00 C ATOM 0 HA ILE A 21 -1.254 28.635 5.715 1.00 0.00 H new ATOM 0 HB ILE A 21 -0.577 31.381 4.593 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -3.173 31.329 4.380 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -3.098 29.991 5.509 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -1.817 30.717 2.573 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -0.357 29.724 2.805 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -1.959 29.060 3.208 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -3.504 32.102 6.678 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -1.929 31.421 7.148 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -2.005 32.780 6.002 1.00 0.00 H new ATOM 334 N GLN A 22 1.854 29.392 5.171 1.00 0.00 N ATOM 335 CA GLN A 22 3.102 28.939 4.569 1.00 0.00 C ATOM 336 C GLN A 22 3.553 27.617 5.181 1.00 0.00 C ATOM 337 O GLN A 22 3.932 27.560 6.351 1.00 0.00 O ATOM 338 CB GLN A 22 4.193 29.996 4.749 1.00 0.00 C ATOM 339 CG GLN A 22 3.883 31.314 4.058 1.00 0.00 C ATOM 340 CD GLN A 22 2.964 32.199 4.876 1.00 0.00 C ATOM 341 OE1 GLN A 22 2.886 32.071 6.099 1.00 0.00 O ATOM 342 NE2 GLN A 22 2.261 33.105 4.205 1.00 0.00 N ATOM 0 H GLN A 22 1.965 30.124 5.872 1.00 0.00 H new ATOM 0 HA GLN A 22 2.927 28.785 3.504 1.00 0.00 H new ATOM 0 HB2 GLN A 22 4.338 30.179 5.814 1.00 0.00 H new ATOM 0 HB3 GLN A 22 5.134 29.605 4.362 1.00 0.00 H new ATOM 0 HG2 GLN A 22 4.814 31.846 3.863 1.00 0.00 H new ATOM 0 HG3 GLN A 22 3.422 31.113 3.091 1.00 0.00 H new ATOM 0 HE21 GLN A 22 2.356 33.177 3.192 1.00 0.00 H new ATOM 0 HE22 GLN A 22 1.626 33.729 4.703 1.00 0.00 H new ATOM 351 N ASP A 23 3.509 26.556 4.383 1.00 0.00 N ATOM 352 CA ASP A 23 3.914 25.233 4.846 1.00 0.00 C ATOM 353 C ASP A 23 5.363 25.245 5.324 1.00 0.00 C ATOM 354 O ASP A 23 5.699 24.624 6.332 1.00 0.00 O ATOM 355 CB ASP A 23 3.741 24.203 3.728 1.00 0.00 C ATOM 356 CG ASP A 23 2.459 24.408 2.945 1.00 0.00 C ATOM 357 OD1 ASP A 23 1.403 23.915 3.395 1.00 0.00 O ATOM 358 OD2 ASP A 23 2.511 25.063 1.884 1.00 0.00 O ATOM 0 H ASP A 23 3.197 26.586 3.412 1.00 0.00 H new ATOM 0 HA ASP A 23 3.276 24.957 5.685 1.00 0.00 H new ATOM 0 HB2 ASP A 23 4.591 24.262 3.049 1.00 0.00 H new ATOM 0 HB3 ASP A 23 3.745 23.201 4.157 1.00 0.00 H new ATOM 363 N MET A 24 6.216 25.954 4.592 1.00 0.00 N ATOM 364 CA MET A 24 7.629 26.046 4.942 1.00 0.00 C ATOM 365 C MET A 24 7.804 26.583 6.359 1.00 0.00 C ATOM 366 O MET A 24 8.546 26.015 7.161 1.00 0.00 O ATOM 367 CB MET A 24 8.365 26.947 3.948 1.00 0.00 C ATOM 368 CG MET A 24 9.333 26.195 3.049 1.00 0.00 C ATOM 369 SD MET A 24 10.085 27.255 1.799 1.00 0.00 S ATOM 370 CE MET A 24 11.032 26.057 0.864 1.00 0.00 C ATOM 0 H MET A 24 5.954 26.473 3.754 1.00 0.00 H new ATOM 0 HA MET A 24 8.055 25.044 4.897 1.00 0.00 H new ATOM 0 HB2 MET A 24 7.633 27.464 3.328 1.00 0.00 H new ATOM 0 HB3 MET A 24 8.913 27.711 4.499 1.00 0.00 H new ATOM 0 HG2 MET A 24 10.117 25.747 3.660 1.00 0.00 H new ATOM 0 HG3 MET A 24 8.806 25.377 2.557 1.00 0.00 H new ATOM 0 HE1 MET A 24 11.556 26.561 0.052 1.00 0.00 H new ATOM 0 HE2 MET A 24 11.757 25.575 1.520 1.00 0.00 H new ATOM 0 HE3 MET A 24 10.360 25.305 0.450 1.00 0.00 H new ATOM 380 N ASP A 25 7.118 27.680 6.661 1.00 0.00 N ATOM 381 CA ASP A 25 7.197 28.293 7.981 1.00 0.00 C ATOM 382 C ASP A 25 6.636 27.358 9.049 1.00 0.00 C ATOM 383 O ASP A 25 7.269 27.124 10.079 1.00 0.00 O ATOM 384 CB ASP A 25 6.437 29.620 7.998 1.00 0.00 C ATOM 385 CG ASP A 25 7.223 30.745 7.352 1.00 0.00 C ATOM 386 OD1 ASP A 25 7.953 30.474 6.375 1.00 0.00 O ATOM 387 OD2 ASP A 25 7.106 31.895 7.823 1.00 0.00 O ATOM 0 H ASP A 25 6.500 28.163 6.008 1.00 0.00 H new ATOM 0 HA ASP A 25 8.247 28.482 8.204 1.00 0.00 H new ATOM 0 HB2 ASP A 25 5.487 29.498 7.477 1.00 0.00 H new ATOM 0 HB3 ASP A 25 6.203 29.889 9.028 1.00 0.00 H new ATOM 392 N CYS A 26 5.445 26.828 8.796 1.00 0.00 N ATOM 393 CA CYS A 26 4.797 25.920 9.735 1.00 0.00 C ATOM 394 C CYS A 26 5.696 24.727 10.047 1.00 0.00 C ATOM 395 O CYS A 26 5.646 24.169 11.142 1.00 0.00 O ATOM 396 CB CYS A 26 3.462 25.432 9.167 1.00 0.00 C ATOM 397 SG CYS A 26 2.005 26.274 9.865 1.00 0.00 S ATOM 0 H CYS A 26 4.908 27.011 7.948 1.00 0.00 H new ATOM 0 HA CYS A 26 4.613 26.466 10.660 1.00 0.00 H new ATOM 0 HB2 CYS A 26 3.466 25.572 8.086 1.00 0.00 H new ATOM 0 HB3 CYS A 26 3.371 24.361 9.349 1.00 0.00 H new ATOM 402 N ASN A 27 6.517 24.343 9.076 1.00 0.00 N ATOM 403 CA ASN A 27 7.428 23.216 9.246 1.00 0.00 C ATOM 404 C ASN A 27 8.518 23.546 10.261 1.00 0.00 C ATOM 405 O ASN A 27 8.744 22.795 11.210 1.00 0.00 O ATOM 406 CB ASN A 27 8.061 22.838 7.905 1.00 0.00 C ATOM 407 CG ASN A 27 8.812 21.523 7.970 1.00 0.00 C ATOM 408 OD1 ASN A 27 8.250 20.461 7.701 1.00 0.00 O ATOM 409 ND2 ASN A 27 10.089 21.587 8.330 1.00 0.00 N ATOM 0 H ASN A 27 6.571 24.795 8.163 1.00 0.00 H new ATOM 0 HA ASN A 27 6.853 22.369 9.620 1.00 0.00 H new ATOM 0 HB2 ASN A 27 7.283 22.771 7.145 1.00 0.00 H new ATOM 0 HB3 ASN A 27 8.744 23.628 7.593 1.00 0.00 H new ATOM 0 HD21 ASN A 27 10.645 20.734 8.392 1.00 0.00 H new ATOM 0 HD22 ASN A 27 10.514 22.489 8.544 1.00 0.00 H new ATOM 416 N ALA A 28 9.189 24.674 10.054 1.00 0.00 N ATOM 417 CA ALA A 28 10.253 25.104 10.953 1.00 0.00 C ATOM 418 C ALA A 28 9.708 25.409 12.344 1.00 0.00 C ATOM 419 O ALA A 28 10.396 25.220 13.346 1.00 0.00 O ATOM 420 CB ALA A 28 10.963 26.324 10.383 1.00 0.00 C ATOM 0 H ALA A 28 9.015 25.306 9.273 1.00 0.00 H new ATOM 0 HA ALA A 28 10.970 24.288 11.044 1.00 0.00 H new ATOM 0 HB1 ALA A 28 11.755 26.635 11.064 1.00 0.00 H new ATOM 0 HB2 ALA A 28 11.395 26.074 9.414 1.00 0.00 H new ATOM 0 HB3 ALA A 28 10.248 27.138 10.262 1.00 0.00 H new ATOM 426 N ALA A 29 8.467 25.883 12.397 1.00 0.00 N ATOM 427 CA ALA A 29 7.829 26.213 13.665 1.00 0.00 C ATOM 428 C ALA A 29 7.740 24.988 14.570 1.00 0.00 C ATOM 429 O ALA A 29 8.042 25.060 15.761 1.00 0.00 O ATOM 430 CB ALA A 29 6.445 26.795 13.424 1.00 0.00 C ATOM 0 H ALA A 29 7.884 26.047 11.576 1.00 0.00 H new ATOM 0 HA ALA A 29 8.442 26.960 14.168 1.00 0.00 H new ATOM 0 HB1 ALA A 29 5.980 27.037 14.380 1.00 0.00 H new ATOM 0 HB2 ALA A 29 6.531 27.700 12.823 1.00 0.00 H new ATOM 0 HB3 ALA A 29 5.830 26.066 12.896 1.00 0.00 H new ATOM 436 N CYS A 30 7.323 23.864 13.997 1.00 0.00 N ATOM 437 CA CYS A 30 7.193 22.623 14.751 1.00 0.00 C ATOM 438 C CYS A 30 8.561 22.104 15.184 1.00 0.00 C ATOM 439 O CYS A 30 8.823 21.932 16.375 1.00 0.00 O ATOM 440 CB CYS A 30 6.476 21.565 13.911 1.00 0.00 C ATOM 441 SG CYS A 30 4.846 22.089 13.287 1.00 0.00 S ATOM 0 H CYS A 30 7.069 23.787 13.012 1.00 0.00 H new ATOM 0 HA CYS A 30 6.603 22.829 15.644 1.00 0.00 H new ATOM 0 HB2 CYS A 30 7.109 21.299 13.064 1.00 0.00 H new ATOM 0 HB3 CYS A 30 6.351 20.664 14.511 1.00 0.00 H new ATOM 446 N VAL A 31 9.429 21.856 14.209 1.00 0.00 N ATOM 447 CA VAL A 31 10.771 21.357 14.489 1.00 0.00 C ATOM 448 C VAL A 31 11.492 22.254 15.489 1.00 0.00 C ATOM 449 O VAL A 31 12.422 21.820 16.170 1.00 0.00 O ATOM 450 CB VAL A 31 11.612 21.259 13.203 1.00 0.00 C ATOM 451 CG1 VAL A 31 11.367 19.931 12.504 1.00 0.00 C ATOM 452 CG2 VAL A 31 11.304 22.424 12.274 1.00 0.00 C ATOM 0 H VAL A 31 9.228 21.992 13.218 1.00 0.00 H new ATOM 0 HA VAL A 31 10.657 20.361 14.916 1.00 0.00 H new ATOM 0 HB VAL A 31 12.666 21.310 13.475 1.00 0.00 H new ATOM 0 HG11 VAL A 31 11.970 19.880 11.597 1.00 0.00 H new ATOM 0 HG12 VAL A 31 11.643 19.113 13.170 1.00 0.00 H new ATOM 0 HG13 VAL A 31 10.312 19.846 12.243 1.00 0.00 H new ATOM 0 HG21 VAL A 31 11.908 22.338 11.370 1.00 0.00 H new ATOM 0 HG22 VAL A 31 10.247 22.407 12.007 1.00 0.00 H new ATOM 0 HG23 VAL A 31 11.536 23.362 12.778 1.00 0.00 H new ATOM 462 N LYS A 32 11.059 23.507 15.572 1.00 0.00 N ATOM 463 CA LYS A 32 11.661 24.466 16.490 1.00 0.00 C ATOM 464 C LYS A 32 10.928 24.473 17.828 1.00 0.00 C ATOM 465 O LYS A 32 11.514 24.786 18.864 1.00 0.00 O ATOM 466 CB LYS A 32 11.643 25.869 15.879 1.00 0.00 C ATOM 467 CG LYS A 32 12.720 26.090 14.831 1.00 0.00 C ATOM 468 CD LYS A 32 14.072 26.361 15.470 1.00 0.00 C ATOM 469 CE LYS A 32 14.084 27.693 16.205 1.00 0.00 C ATOM 470 NZ LYS A 32 14.952 28.694 15.526 1.00 0.00 N ATOM 0 H LYS A 32 10.292 23.882 15.014 1.00 0.00 H new ATOM 0 HA LYS A 32 12.694 24.165 16.664 1.00 0.00 H new ATOM 0 HB2 LYS A 32 10.667 26.047 15.428 1.00 0.00 H new ATOM 0 HB3 LYS A 32 11.766 26.604 16.674 1.00 0.00 H new ATOM 0 HG2 LYS A 32 12.789 25.212 14.189 1.00 0.00 H new ATOM 0 HG3 LYS A 32 12.443 26.930 14.194 1.00 0.00 H new ATOM 0 HD2 LYS A 32 14.314 25.558 16.166 1.00 0.00 H new ATOM 0 HD3 LYS A 32 14.845 26.361 14.702 1.00 0.00 H new ATOM 0 HE2 LYS A 32 13.067 28.080 16.272 1.00 0.00 H new ATOM 0 HE3 LYS A 32 14.435 27.541 17.226 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 14.933 29.588 16.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 15.928 28.336 15.485 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 14.602 28.858 14.560 1.00 0.00 H new ATOM 484 N GLU A 33 9.646 24.125 17.797 1.00 0.00 N ATOM 485 CA GLU A 33 8.835 24.092 19.008 1.00 0.00 C ATOM 486 C GLU A 33 9.267 22.948 19.921 1.00 0.00 C ATOM 487 O GLU A 33 9.394 23.121 21.133 1.00 0.00 O ATOM 488 CB GLU A 33 7.354 23.943 18.653 1.00 0.00 C ATOM 489 CG GLU A 33 6.679 25.256 18.294 1.00 0.00 C ATOM 490 CD GLU A 33 5.942 25.873 19.468 1.00 0.00 C ATOM 491 OE1 GLU A 33 5.024 25.216 20.002 1.00 0.00 O ATOM 492 OE2 GLU A 33 6.284 27.011 19.851 1.00 0.00 O ATOM 0 H GLU A 33 9.147 23.862 16.947 1.00 0.00 H new ATOM 0 HA GLU A 33 8.982 25.033 19.538 1.00 0.00 H new ATOM 0 HB2 GLU A 33 7.258 23.254 17.814 1.00 0.00 H new ATOM 0 HB3 GLU A 33 6.830 23.494 19.497 1.00 0.00 H new ATOM 0 HG2 GLU A 33 7.429 25.959 17.931 1.00 0.00 H new ATOM 0 HG3 GLU A 33 5.977 25.088 17.477 1.00 0.00 H new ATOM 499 N SER A 34 9.492 21.779 19.330 1.00 0.00 N ATOM 500 CA SER A 34 9.907 20.606 20.089 1.00 0.00 C ATOM 501 C SER A 34 11.087 19.911 19.416 1.00 0.00 C ATOM 502 O SER A 34 11.642 20.415 18.440 1.00 0.00 O ATOM 503 CB SER A 34 8.739 19.627 20.234 1.00 0.00 C ATOM 504 OG SER A 34 8.622 19.167 21.569 1.00 0.00 O ATOM 0 H SER A 34 9.394 21.619 18.327 1.00 0.00 H new ATOM 0 HA SER A 34 10.220 20.937 21.079 1.00 0.00 H new ATOM 0 HB2 SER A 34 7.812 20.114 19.931 1.00 0.00 H new ATOM 0 HB3 SER A 34 8.886 18.779 19.565 1.00 0.00 H new ATOM 0 HG SER A 34 7.868 18.545 21.636 1.00 0.00 H new ATOM 510 N GLU A 35 11.464 18.751 19.945 1.00 0.00 N ATOM 511 CA GLU A 35 12.578 17.988 19.396 1.00 0.00 C ATOM 512 C GLU A 35 12.116 16.611 18.929 1.00 0.00 C ATOM 513 O GLU A 35 12.931 15.726 18.669 1.00 0.00 O ATOM 514 CB GLU A 35 13.687 17.839 20.440 1.00 0.00 C ATOM 515 CG GLU A 35 13.190 17.350 21.790 1.00 0.00 C ATOM 516 CD GLU A 35 13.469 18.336 22.907 1.00 0.00 C ATOM 517 OE1 GLU A 35 14.633 18.418 23.350 1.00 0.00 O ATOM 518 OE2 GLU A 35 12.521 19.027 23.338 1.00 0.00 O ATOM 0 H GLU A 35 11.014 18.320 20.753 1.00 0.00 H new ATOM 0 HA GLU A 35 12.969 18.532 18.536 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.437 17.143 20.064 1.00 0.00 H new ATOM 0 HB3 GLU A 35 14.182 18.801 20.571 1.00 0.00 H new ATOM 0 HG2 GLU A 35 12.117 17.166 21.733 1.00 0.00 H new ATOM 0 HG3 GLU A 35 13.665 16.397 22.024 1.00 0.00 H new ATOM 525 N SER A 36 10.802 16.437 18.826 1.00 0.00 N ATOM 526 CA SER A 36 10.231 15.167 18.395 1.00 0.00 C ATOM 527 C SER A 36 9.724 15.259 16.959 1.00 0.00 C ATOM 528 O SER A 36 9.807 14.296 16.196 1.00 0.00 O ATOM 529 CB SER A 36 9.088 14.755 19.325 1.00 0.00 C ATOM 530 OG SER A 36 8.521 13.521 18.921 1.00 0.00 O ATOM 0 H SER A 36 10.113 17.160 19.035 1.00 0.00 H new ATOM 0 HA SER A 36 11.015 14.411 18.438 1.00 0.00 H new ATOM 0 HB2 SER A 36 9.459 14.671 20.347 1.00 0.00 H new ATOM 0 HB3 SER A 36 8.320 15.528 19.327 1.00 0.00 H new ATOM 0 HG SER A 36 7.794 13.279 19.532 1.00 0.00 H new ATOM 536 N TYR A 37 9.198 16.424 16.597 1.00 0.00 N ATOM 537 CA TYR A 37 8.675 16.643 15.254 1.00 0.00 C ATOM 538 C TYR A 37 9.790 17.045 14.294 1.00 0.00 C ATOM 539 O TYR A 37 10.577 17.948 14.579 1.00 0.00 O ATOM 540 CB TYR A 37 7.591 17.722 15.276 1.00 0.00 C ATOM 541 CG TYR A 37 6.448 17.415 16.217 1.00 0.00 C ATOM 542 CD1 TYR A 37 5.452 16.514 15.860 1.00 0.00 C ATOM 543 CD2 TYR A 37 6.366 18.023 17.463 1.00 0.00 C ATOM 544 CE1 TYR A 37 4.406 16.231 16.716 1.00 0.00 C ATOM 545 CE2 TYR A 37 5.324 17.745 18.326 1.00 0.00 C ATOM 546 CZ TYR A 37 4.346 16.848 17.948 1.00 0.00 C ATOM 547 OH TYR A 37 3.306 16.568 18.804 1.00 0.00 O ATOM 0 H TYR A 37 9.123 17.232 17.215 1.00 0.00 H new ATOM 0 HA TYR A 37 8.239 15.707 14.904 1.00 0.00 H new ATOM 0 HB2 TYR A 37 8.042 18.672 15.564 1.00 0.00 H new ATOM 0 HB3 TYR A 37 7.196 17.849 14.268 1.00 0.00 H new ATOM 0 HD1 TYR A 37 5.497 16.027 14.897 1.00 0.00 H new ATOM 0 HD2 TYR A 37 7.130 18.725 17.762 1.00 0.00 H new ATOM 0 HE1 TYR A 37 3.639 15.530 16.422 1.00 0.00 H new ATOM 0 HE2 TYR A 37 5.275 18.227 19.291 1.00 0.00 H new ATOM 0 HH TYR A 37 3.414 17.085 19.630 1.00 0.00 H new ATOM 557 N THR A 38 9.851 16.367 13.151 1.00 0.00 N ATOM 558 CA THR A 38 10.869 16.651 12.148 1.00 0.00 C ATOM 559 C THR A 38 10.246 17.224 10.880 1.00 0.00 C ATOM 560 O THR A 38 10.766 17.036 9.781 1.00 0.00 O ATOM 561 CB THR A 38 11.670 15.387 11.786 1.00 0.00 C ATOM 562 OG1 THR A 38 12.856 15.746 11.068 1.00 0.00 O ATOM 563 CG2 THR A 38 10.831 14.436 10.946 1.00 0.00 C ATOM 0 H THR A 38 9.207 15.618 12.898 1.00 0.00 H new ATOM 0 HA THR A 38 11.544 17.387 12.583 1.00 0.00 H new ATOM 0 HB THR A 38 11.946 14.882 12.712 1.00 0.00 H new ATOM 0 HG1 THR A 38 12.618 16.314 10.306 1.00 0.00 H new ATOM 0 HG21 THR A 38 11.418 13.551 10.703 1.00 0.00 H new ATOM 0 HG22 THR A 38 9.945 14.140 11.507 1.00 0.00 H new ATOM 0 HG23 THR A 38 10.528 14.935 10.025 1.00 0.00 H new ATOM 571 N GLY A 39 9.127 17.924 11.040 1.00 0.00 N ATOM 572 CA GLY A 39 8.452 18.514 9.899 1.00 0.00 C ATOM 573 C GLY A 39 7.085 19.064 10.255 1.00 0.00 C ATOM 574 O GLY A 39 6.756 19.218 11.430 1.00 0.00 O ATOM 0 H GLY A 39 8.676 18.093 11.939 1.00 0.00 H new ATOM 0 HA2 GLY A 39 9.068 19.316 9.491 1.00 0.00 H new ATOM 0 HA3 GLY A 39 8.346 17.764 9.116 1.00 0.00 H new ATOM 578 N GLY A 40 6.285 19.364 9.235 1.00 0.00 N ATOM 579 CA GLY A 40 4.956 19.898 9.467 1.00 0.00 C ATOM 580 C GLY A 40 4.418 20.656 8.270 1.00 0.00 C ATOM 581 O GLY A 40 5.186 21.183 7.464 1.00 0.00 O ATOM 0 H GLY A 40 6.534 19.247 8.253 1.00 0.00 H new ATOM 0 HA2 GLY A 40 4.277 19.081 9.711 1.00 0.00 H new ATOM 0 HA3 GLY A 40 4.980 20.561 10.332 1.00 0.00 H new ATOM 585 N PHE A 41 3.096 20.710 8.151 1.00 0.00 N ATOM 586 CA PHE A 41 2.456 21.406 7.041 1.00 0.00 C ATOM 587 C PHE A 41 1.402 22.386 7.548 1.00 0.00 C ATOM 588 O PHE A 41 0.774 22.160 8.583 1.00 0.00 O ATOM 589 CB PHE A 41 1.814 20.401 6.082 1.00 0.00 C ATOM 590 CG PHE A 41 2.747 19.916 5.009 1.00 0.00 C ATOM 591 CD1 PHE A 41 3.887 19.200 5.336 1.00 0.00 C ATOM 592 CD2 PHE A 41 2.483 20.176 3.674 1.00 0.00 C ATOM 593 CE1 PHE A 41 4.748 18.753 4.351 1.00 0.00 C ATOM 594 CE2 PHE A 41 3.340 19.731 2.685 1.00 0.00 C ATOM 595 CZ PHE A 41 4.473 19.018 3.024 1.00 0.00 C ATOM 0 H PHE A 41 2.447 20.280 8.810 1.00 0.00 H new ATOM 0 HA PHE A 41 3.223 21.968 6.508 1.00 0.00 H new ATOM 0 HB2 PHE A 41 1.454 19.545 6.653 1.00 0.00 H new ATOM 0 HB3 PHE A 41 0.944 20.862 5.615 1.00 0.00 H new ATOM 0 HD1 PHE A 41 4.106 18.989 6.372 1.00 0.00 H new ATOM 0 HD2 PHE A 41 1.598 20.732 3.403 1.00 0.00 H new ATOM 0 HE1 PHE A 41 5.634 18.197 4.619 1.00 0.00 H new ATOM 0 HE2 PHE A 41 3.124 19.941 1.648 1.00 0.00 H new ATOM 0 HZ PHE A 41 5.143 18.668 2.252 1.00 0.00 H new ATOM 605 N CYS A 42 1.214 23.477 6.813 1.00 0.00 N ATOM 606 CA CYS A 42 0.238 24.493 7.187 1.00 0.00 C ATOM 607 C CYS A 42 -0.912 24.537 6.186 1.00 0.00 C ATOM 608 O CYS A 42 -0.708 24.380 4.983 1.00 0.00 O ATOM 609 CB CYS A 42 0.908 25.866 7.272 1.00 0.00 C ATOM 610 SG CYS A 42 1.014 26.539 8.962 1.00 0.00 S ATOM 0 H CYS A 42 1.725 23.680 5.954 1.00 0.00 H new ATOM 0 HA CYS A 42 -0.165 24.232 8.165 1.00 0.00 H new ATOM 0 HB2 CYS A 42 1.914 25.794 6.857 1.00 0.00 H new ATOM 0 HB3 CYS A 42 0.355 26.567 6.647 1.00 0.00 H new ATOM 0 HG CYS A 42 1.628 25.689 9.730 1.00 0.00 H new ATOM 615 N ASN A 43 -2.122 24.752 6.692 1.00 0.00 N ATOM 616 CA ASN A 43 -3.306 24.817 5.843 1.00 0.00 C ATOM 617 C ASN A 43 -4.300 25.846 6.372 1.00 0.00 C ATOM 618 O ASN A 43 -4.545 25.927 7.574 1.00 0.00 O ATOM 619 CB ASN A 43 -3.974 23.443 5.759 1.00 0.00 C ATOM 620 CG ASN A 43 -4.122 22.958 4.329 1.00 0.00 C ATOM 621 OD1 ASN A 43 -5.204 22.550 3.909 1.00 0.00 O ATOM 622 ND2 ASN A 43 -3.029 23.000 3.575 1.00 0.00 N ATOM 0 H ASN A 43 -2.308 24.884 7.686 1.00 0.00 H new ATOM 0 HA ASN A 43 -2.991 25.123 4.845 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -3.386 22.721 6.326 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -4.957 23.491 6.227 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -3.066 22.686 2.605 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -2.153 23.346 3.966 1.00 0.00 H new ATOM 629 N GLY A 44 -4.870 26.632 5.463 1.00 0.00 N ATOM 630 CA GLY A 44 -5.830 27.646 5.857 1.00 0.00 C ATOM 631 C GLY A 44 -7.263 27.167 5.730 1.00 0.00 C ATOM 632 O GLY A 44 -7.758 26.954 4.623 1.00 0.00 O ATOM 0 H GLY A 44 -4.684 26.584 4.461 1.00 0.00 H new ATOM 0 HA2 GLY A 44 -5.639 27.942 6.889 1.00 0.00 H new ATOM 0 HA3 GLY A 44 -5.691 28.534 5.240 1.00 0.00 H new ATOM 636 N ARG A 45 -7.931 26.997 6.866 1.00 0.00 N ATOM 637 CA ARG A 45 -9.315 26.537 6.877 1.00 0.00 C ATOM 638 C ARG A 45 -10.113 27.243 7.969 1.00 0.00 C ATOM 639 O ARG A 45 -9.562 27.747 8.948 1.00 0.00 O ATOM 640 CB ARG A 45 -9.370 25.023 7.089 1.00 0.00 C ATOM 641 CG ARG A 45 -9.324 24.610 8.551 1.00 0.00 C ATOM 642 CD ARG A 45 -9.127 23.110 8.700 1.00 0.00 C ATOM 643 NE ARG A 45 -9.726 22.598 9.930 1.00 0.00 N ATOM 644 CZ ARG A 45 -9.416 21.422 10.464 1.00 0.00 C ATOM 645 NH1 ARG A 45 -8.519 20.641 9.880 1.00 0.00 N ATOM 646 NH2 ARG A 45 -10.004 21.026 11.586 1.00 0.00 N ATOM 0 H ARG A 45 -7.537 27.171 7.791 1.00 0.00 H new ATOM 0 HA ARG A 45 -9.760 26.778 5.911 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -10.284 24.635 6.639 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -8.535 24.561 6.563 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -8.512 25.136 9.054 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -10.250 24.907 9.043 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -9.567 22.600 7.843 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -8.061 22.882 8.694 1.00 0.00 H new ATOM 0 HE ARG A 45 -10.420 23.175 10.405 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -8.064 20.942 9.018 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -8.283 19.738 10.292 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -10.694 21.625 12.039 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -9.765 20.123 11.995 1.00 0.00 H new ATOM 660 N PRO A 46 -11.443 27.282 7.799 1.00 0.00 N ATOM 661 CA PRO A 46 -12.345 27.924 8.760 1.00 0.00 C ATOM 662 C PRO A 46 -12.437 27.154 10.073 1.00 0.00 C ATOM 663 O PRO A 46 -12.326 25.928 10.110 1.00 0.00 O ATOM 664 CB PRO A 46 -13.696 27.914 8.039 1.00 0.00 C ATOM 665 CG PRO A 46 -13.608 26.773 7.085 1.00 0.00 C ATOM 666 CD PRO A 46 -12.168 26.702 6.656 1.00 0.00 C ATOM 0 HA PRO A 46 -12.002 28.920 9.038 1.00 0.00 H new ATOM 0 HB2 PRO A 46 -14.519 27.780 8.741 1.00 0.00 H new ATOM 0 HB3 PRO A 46 -13.873 28.854 7.517 1.00 0.00 H new ATOM 0 HG2 PRO A 46 -13.920 25.843 7.559 1.00 0.00 H new ATOM 0 HG3 PRO A 46 -14.263 26.929 6.228 1.00 0.00 H new ATOM 0 HD2 PRO A 46 -11.857 25.676 6.462 1.00 0.00 H new ATOM 0 HD3 PRO A 46 -11.993 27.267 5.740 1.00 0.00 H new ATOM 674 N PRO A 47 -12.646 27.887 11.176 1.00 0.00 N ATOM 675 CA PRO A 47 -12.779 29.346 11.144 1.00 0.00 C ATOM 676 C PRO A 47 -11.463 30.041 10.812 1.00 0.00 C ATOM 677 O PRO A 47 -11.408 30.901 9.933 1.00 0.00 O ATOM 678 CB PRO A 47 -13.223 29.694 12.567 1.00 0.00 C ATOM 679 CG PRO A 47 -12.711 28.575 13.407 1.00 0.00 C ATOM 680 CD PRO A 47 -12.766 27.347 12.541 1.00 0.00 C ATOM 0 HA PRO A 47 -13.476 29.674 10.373 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -12.811 30.651 12.888 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -14.308 29.776 12.635 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -11.692 28.772 13.740 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -13.320 28.449 14.302 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -11.956 26.655 12.772 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -13.700 26.801 12.677 1.00 0.00 H new ATOM 688 N PHE A 48 -10.404 29.663 11.520 1.00 0.00 N ATOM 689 CA PHE A 48 -9.088 30.251 11.301 1.00 0.00 C ATOM 690 C PHE A 48 -8.097 29.199 10.812 1.00 0.00 C ATOM 691 O PHE A 48 -8.315 27.998 10.979 1.00 0.00 O ATOM 692 CB PHE A 48 -8.572 30.894 12.590 1.00 0.00 C ATOM 693 CG PHE A 48 -8.995 30.167 13.834 1.00 0.00 C ATOM 694 CD1 PHE A 48 -8.743 28.812 13.980 1.00 0.00 C ATOM 695 CD2 PHE A 48 -9.646 30.838 14.857 1.00 0.00 C ATOM 696 CE1 PHE A 48 -9.132 28.141 15.124 1.00 0.00 C ATOM 697 CE2 PHE A 48 -10.037 30.172 16.003 1.00 0.00 C ATOM 698 CZ PHE A 48 -9.779 28.821 16.137 1.00 0.00 C ATOM 0 H PHE A 48 -10.432 28.952 12.251 1.00 0.00 H new ATOM 0 HA PHE A 48 -9.184 31.019 10.534 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -7.483 30.935 12.555 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -8.928 31.923 12.641 1.00 0.00 H new ATOM 0 HD1 PHE A 48 -8.237 28.275 13.191 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -9.850 31.894 14.757 1.00 0.00 H new ATOM 0 HE1 PHE A 48 -8.930 27.085 15.226 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -10.544 30.707 16.793 1.00 0.00 H new ATOM 0 HZ PHE A 48 -10.083 28.298 17.032 1.00 0.00 H new ATOM 708 N LYS A 49 -7.007 29.657 10.206 1.00 0.00 N ATOM 709 CA LYS A 49 -5.981 28.758 9.693 1.00 0.00 C ATOM 710 C LYS A 49 -5.503 27.800 10.780 1.00 0.00 C ATOM 711 O LYS A 49 -5.630 28.086 11.970 1.00 0.00 O ATOM 712 CB LYS A 49 -4.797 29.560 9.148 1.00 0.00 C ATOM 713 CG LYS A 49 -5.072 30.216 7.806 1.00 0.00 C ATOM 714 CD LYS A 49 -5.247 31.719 7.945 1.00 0.00 C ATOM 715 CE LYS A 49 -5.704 32.350 6.639 1.00 0.00 C ATOM 716 NZ LYS A 49 -7.184 32.504 6.586 1.00 0.00 N ATOM 0 H LYS A 49 -6.812 30.647 10.058 1.00 0.00 H new ATOM 0 HA LYS A 49 -6.418 28.172 8.884 1.00 0.00 H new ATOM 0 HB2 LYS A 49 -4.527 30.330 9.871 1.00 0.00 H new ATOM 0 HB3 LYS A 49 -3.936 28.899 9.050 1.00 0.00 H new ATOM 0 HG2 LYS A 49 -4.249 30.006 7.122 1.00 0.00 H new ATOM 0 HG3 LYS A 49 -5.970 29.783 7.366 1.00 0.00 H new ATOM 0 HD2 LYS A 49 -5.976 31.931 8.727 1.00 0.00 H new ATOM 0 HD3 LYS A 49 -4.305 32.169 8.257 1.00 0.00 H new ATOM 0 HE2 LYS A 49 -5.233 33.326 6.523 1.00 0.00 H new ATOM 0 HE3 LYS A 49 -5.373 31.734 5.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 -7.456 32.938 5.681 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 -7.633 31.570 6.671 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 -7.498 33.112 7.369 1.00 0.00 H new ATOM 730 N GLN A 50 -4.952 26.665 10.362 1.00 0.00 N ATOM 731 CA GLN A 50 -4.454 25.667 11.301 1.00 0.00 C ATOM 732 C GLN A 50 -3.086 25.150 10.871 1.00 0.00 C ATOM 733 O GLN A 50 -2.833 24.943 9.684 1.00 0.00 O ATOM 734 CB GLN A 50 -5.441 24.504 11.412 1.00 0.00 C ATOM 735 CG GLN A 50 -4.833 23.245 12.008 1.00 0.00 C ATOM 736 CD GLN A 50 -4.337 23.451 13.426 1.00 0.00 C ATOM 737 OE1 GLN A 50 -4.522 24.519 14.011 1.00 0.00 O ATOM 738 NE2 GLN A 50 -3.702 22.428 13.986 1.00 0.00 N ATOM 0 H GLN A 50 -4.839 26.414 9.380 1.00 0.00 H new ATOM 0 HA GLN A 50 -4.352 26.142 12.277 1.00 0.00 H new ATOM 0 HB2 GLN A 50 -6.287 24.814 12.025 1.00 0.00 H new ATOM 0 HB3 GLN A 50 -5.832 24.274 10.421 1.00 0.00 H new ATOM 0 HG2 GLN A 50 -5.576 22.448 11.999 1.00 0.00 H new ATOM 0 HG3 GLN A 50 -4.004 22.915 11.382 1.00 0.00 H new ATOM 0 HE21 GLN A 50 -3.571 21.561 13.464 1.00 0.00 H new ATOM 0 HE22 GLN A 50 -3.345 22.509 14.938 1.00 0.00 H new ATOM 747 N CYS A 51 -2.205 24.942 11.844 1.00 0.00 N ATOM 748 CA CYS A 51 -0.861 24.449 11.567 1.00 0.00 C ATOM 749 C CYS A 51 -0.688 23.022 12.081 1.00 0.00 C ATOM 750 O CYS A 51 -1.085 22.702 13.202 1.00 0.00 O ATOM 751 CB CYS A 51 0.183 25.364 12.210 1.00 0.00 C ATOM 752 SG CYS A 51 1.884 25.078 11.624 1.00 0.00 S ATOM 0 H CYS A 51 -2.398 25.107 12.832 1.00 0.00 H new ATOM 0 HA CYS A 51 -0.717 24.447 10.487 1.00 0.00 H new ATOM 0 HB2 CYS A 51 -0.088 26.401 12.013 1.00 0.00 H new ATOM 0 HB3 CYS A 51 0.155 25.227 13.291 1.00 0.00 H new ATOM 757 N PHE A 52 -0.094 22.169 11.253 1.00 0.00 N ATOM 758 CA PHE A 52 0.131 20.776 11.622 1.00 0.00 C ATOM 759 C PHE A 52 1.617 20.435 11.576 1.00 0.00 C ATOM 760 O PHE A 52 2.357 20.945 10.734 1.00 0.00 O ATOM 761 CB PHE A 52 -0.647 19.847 10.689 1.00 0.00 C ATOM 762 CG PHE A 52 -1.831 19.194 11.343 1.00 0.00 C ATOM 763 CD1 PHE A 52 -1.689 18.516 12.543 1.00 0.00 C ATOM 764 CD2 PHE A 52 -3.086 19.259 10.759 1.00 0.00 C ATOM 765 CE1 PHE A 52 -2.777 17.913 13.147 1.00 0.00 C ATOM 766 CE2 PHE A 52 -4.177 18.659 11.358 1.00 0.00 C ATOM 767 CZ PHE A 52 -4.023 17.986 12.554 1.00 0.00 C ATOM 0 H PHE A 52 0.240 22.418 10.322 1.00 0.00 H new ATOM 0 HA PHE A 52 -0.225 20.634 12.643 1.00 0.00 H new ATOM 0 HB2 PHE A 52 -0.988 20.416 9.824 1.00 0.00 H new ATOM 0 HB3 PHE A 52 0.025 19.073 10.317 1.00 0.00 H new ATOM 0 HD1 PHE A 52 -0.718 18.458 13.012 1.00 0.00 H new ATOM 0 HD2 PHE A 52 -3.213 19.785 9.824 1.00 0.00 H new ATOM 0 HE1 PHE A 52 -2.653 17.386 14.081 1.00 0.00 H new ATOM 0 HE2 PHE A 52 -5.149 18.716 10.891 1.00 0.00 H new ATOM 0 HZ PHE A 52 -4.875 17.518 13.025 1.00 0.00 H new ATOM 777 N CYS A 53 2.048 19.568 12.486 1.00 0.00 N ATOM 778 CA CYS A 53 3.445 19.157 12.551 1.00 0.00 C ATOM 779 C CYS A 53 3.598 17.687 12.174 1.00 0.00 C ATOM 780 O CYS A 53 2.636 16.919 12.219 1.00 0.00 O ATOM 781 CB CYS A 53 4.004 19.396 13.955 1.00 0.00 C ATOM 782 SG CYS A 53 3.575 21.020 14.660 1.00 0.00 S ATOM 0 H CYS A 53 1.449 19.136 13.189 1.00 0.00 H new ATOM 0 HA CYS A 53 4.008 19.757 11.836 1.00 0.00 H new ATOM 0 HB2 CYS A 53 3.635 18.615 14.619 1.00 0.00 H new ATOM 0 HB3 CYS A 53 5.089 19.301 13.923 1.00 0.00 H new ATOM 787 N THR A 54 4.815 17.300 11.803 1.00 0.00 N ATOM 788 CA THR A 54 5.094 15.923 11.417 1.00 0.00 C ATOM 789 C THR A 54 6.303 15.376 12.168 1.00 0.00 C ATOM 790 O THR A 54 7.269 16.097 12.420 1.00 0.00 O ATOM 791 CB THR A 54 5.348 15.804 9.903 1.00 0.00 C ATOM 792 OG1 THR A 54 6.648 16.312 9.583 1.00 0.00 O ATOM 793 CG2 THR A 54 4.293 16.565 9.116 1.00 0.00 C ATOM 0 H THR A 54 5.623 17.921 11.762 1.00 0.00 H new ATOM 0 HA THR A 54 4.212 15.337 11.677 1.00 0.00 H new ATOM 0 HB THR A 54 5.293 14.750 9.629 1.00 0.00 H new ATOM 0 HG1 THR A 54 6.688 16.531 8.629 1.00 0.00 H new ATOM 0 HG21 THR A 54 4.493 16.466 8.049 1.00 0.00 H new ATOM 0 HG22 THR A 54 3.307 16.157 9.339 1.00 0.00 H new ATOM 0 HG23 THR A 54 4.321 17.618 9.394 1.00 0.00 H new ATOM 801 N LYS A 55 6.244 14.097 12.524 1.00 0.00 N ATOM 802 CA LYS A 55 7.335 13.452 13.245 1.00 0.00 C ATOM 803 C LYS A 55 7.547 12.025 12.748 1.00 0.00 C ATOM 804 O LYS A 55 6.644 11.393 12.199 1.00 0.00 O ATOM 805 CB LYS A 55 7.046 13.443 14.747 1.00 0.00 C ATOM 806 CG LYS A 55 6.048 12.377 15.168 1.00 0.00 C ATOM 807 CD LYS A 55 5.674 12.511 16.635 1.00 0.00 C ATOM 808 CE LYS A 55 4.363 11.805 16.942 1.00 0.00 C ATOM 809 NZ LYS A 55 4.568 10.362 17.247 1.00 0.00 N ATOM 0 H LYS A 55 5.452 13.486 12.325 1.00 0.00 H new ATOM 0 HA LYS A 55 8.246 14.021 13.060 1.00 0.00 H new ATOM 0 HB2 LYS A 55 7.980 13.288 15.287 1.00 0.00 H new ATOM 0 HB3 LYS A 55 6.666 14.421 15.041 1.00 0.00 H new ATOM 0 HG2 LYS A 55 5.151 12.455 14.554 1.00 0.00 H new ATOM 0 HG3 LYS A 55 6.472 11.389 14.989 1.00 0.00 H new ATOM 0 HD2 LYS A 55 6.468 12.092 17.254 1.00 0.00 H new ATOM 0 HD3 LYS A 55 5.590 13.566 16.895 1.00 0.00 H new ATOM 0 HE2 LYS A 55 3.879 12.290 17.790 1.00 0.00 H new ATOM 0 HE3 LYS A 55 3.689 11.904 16.091 1.00 0.00 H new ATOM 0 HZ1 LYS A 55 3.651 9.917 17.451 1.00 0.00 H new ATOM 0 HZ2 LYS A 55 5.006 9.893 16.429 1.00 0.00 H new ATOM 0 HZ3 LYS A 55 5.190 10.267 18.075 1.00 0.00 H new ATOM 823 N PRO A 56 8.767 11.504 12.946 1.00 0.00 N ATOM 824 CA PRO A 56 9.124 10.145 12.527 1.00 0.00 C ATOM 825 C PRO A 56 8.425 9.078 13.363 1.00 0.00 C ATOM 826 O PRO A 56 9.032 8.469 14.245 1.00 0.00 O ATOM 827 CB PRO A 56 10.637 10.092 12.750 1.00 0.00 C ATOM 828 CG PRO A 56 10.901 11.107 13.809 1.00 0.00 C ATOM 829 CD PRO A 56 9.891 12.200 13.594 1.00 0.00 C ATOM 0 HA PRO A 56 8.823 9.943 11.499 1.00 0.00 H new ATOM 0 HB2 PRO A 56 10.956 9.099 13.066 1.00 0.00 H new ATOM 0 HB3 PRO A 56 11.180 10.325 11.834 1.00 0.00 H new ATOM 0 HG2 PRO A 56 10.798 10.670 14.802 1.00 0.00 H new ATOM 0 HG3 PRO A 56 11.917 11.494 13.734 1.00 0.00 H new ATOM 0 HD2 PRO A 56 9.590 12.660 14.535 1.00 0.00 H new ATOM 0 HD3 PRO A 56 10.288 12.996 12.964 1.00 0.00 H new ATOM 837 N CYS A 57 7.146 8.856 13.080 1.00 0.00 N ATOM 838 CA CYS A 57 6.363 7.862 13.805 1.00 0.00 C ATOM 839 C CYS A 57 7.076 6.513 13.820 1.00 0.00 C ATOM 840 O CYS A 57 8.069 6.315 13.119 1.00 0.00 O ATOM 841 CB CYS A 57 4.978 7.713 13.173 1.00 0.00 C ATOM 842 SG CYS A 57 3.624 7.541 14.380 1.00 0.00 S ATOM 0 H CYS A 57 6.629 9.351 12.353 1.00 0.00 H new ATOM 0 HA CYS A 57 6.250 8.205 14.834 1.00 0.00 H new ATOM 0 HB2 CYS A 57 4.782 8.582 12.545 1.00 0.00 H new ATOM 0 HB3 CYS A 57 4.981 6.841 12.519 1.00 0.00 H new