USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 301 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 5 GLN : amide:sc= 0 X(o=0,f=-0.085) USER MOD Single : A 8 THR OG1 : rot -38:sc= 0.0508 USER MOD Single : A 9 SER OG : rot -45:sc= 0.645 USER MOD Single : A 12 SER OG : rot 180:sc= 0.103 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.223 K(o=-0.22,f=-3.1!) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc= -0.0264 K(o=-0.026,f=-1.2) USER MOD Single : B 5 HIS : no HD1:sc= -4.9! C(o=-4.9!,f=-5.6!) USER MOD Single : B 9 SER OG : rot 180:sc= 0.129 USER MOD Single : B 16 TYR OH : rot 180:sc= -0.0678 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.980 3.206 -0.257 1.00 0.00 N ATOM 11 CA ILE A 2 -5.495 3.278 -0.158 1.00 0.00 C ATOM 12 C ILE A 2 -4.941 4.017 -1.377 1.00 0.00 C ATOM 13 O ILE A 2 -3.864 4.577 -1.341 1.00 0.00 O ATOM 14 CB ILE A 2 -4.923 1.857 -0.102 1.00 0.00 C ATOM 15 CG1 ILE A 2 -3.434 1.915 0.279 1.00 0.00 C ATOM 16 CG2 ILE A 2 -5.097 1.170 -1.464 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.571 2.195 -0.956 1.00 0.00 C ATOM 0 HA ILE A 2 -5.209 3.816 0.746 1.00 0.00 H new ATOM 0 HB ILE A 2 -5.460 1.280 0.651 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -3.274 2.694 1.025 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -3.132 0.971 0.734 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.688 0.161 -1.417 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -6.157 1.121 -1.714 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.570 1.740 -2.229 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.521 2.232 -0.665 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.717 1.402 -1.689 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.861 3.151 -1.393 1.00 0.00 H new ATOM 29 N VAL A 3 -5.672 4.020 -2.457 1.00 0.00 N ATOM 30 CA VAL A 3 -5.196 4.718 -3.683 1.00 0.00 C ATOM 31 C VAL A 3 -4.717 6.122 -3.324 1.00 0.00 C ATOM 32 O VAL A 3 -3.539 6.401 -3.337 1.00 0.00 O ATOM 33 CB VAL A 3 -6.340 4.810 -4.688 1.00 0.00 C ATOM 34 CG1 VAL A 3 -5.816 5.352 -6.019 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.931 3.418 -4.902 1.00 0.00 C ATOM 0 H VAL A 3 -6.582 3.567 -2.543 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.369 4.159 -4.120 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.108 5.482 -4.305 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.636 5.416 -6.734 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.390 6.343 -5.866 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.048 4.683 -6.407 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.749 3.477 -5.619 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.160 2.750 -5.285 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -7.306 3.032 -3.954 1.00 0.00 H new ATOM 45 N GLU A 4 -5.617 7.009 -3.006 1.00 0.00 N ATOM 46 CA GLU A 4 -5.191 8.390 -2.647 1.00 0.00 C ATOM 47 C GLU A 4 -4.012 8.306 -1.681 1.00 0.00 C ATOM 48 O GLU A 4 -3.043 9.029 -1.805 1.00 0.00 O ATOM 49 CB GLU A 4 -6.351 9.132 -1.983 1.00 0.00 C ATOM 50 CG GLU A 4 -7.287 9.683 -3.060 1.00 0.00 C ATOM 51 CD GLU A 4 -8.706 9.166 -2.819 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.926 7.982 -3.022 1.00 0.00 O ATOM 53 OE2 GLU A 4 -9.548 9.961 -2.437 1.00 0.00 O ATOM 0 H GLU A 4 -6.623 6.840 -2.979 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.895 8.931 -3.546 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.896 8.459 -1.322 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.970 9.946 -1.366 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -7.278 10.773 -3.041 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.941 9.378 -4.048 1.00 0.00 H new ATOM 60 N GLN A 5 -4.080 7.420 -0.727 1.00 0.00 N ATOM 61 CA GLN A 5 -2.953 7.285 0.232 1.00 0.00 C ATOM 62 C GLN A 5 -1.670 7.043 -0.560 1.00 0.00 C ATOM 63 O GLN A 5 -0.592 7.436 -0.157 1.00 0.00 O ATOM 64 CB GLN A 5 -3.212 6.097 1.161 1.00 0.00 C ATOM 65 CG GLN A 5 -4.543 6.296 1.887 1.00 0.00 C ATOM 66 CD GLN A 5 -4.293 6.412 3.392 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.470 7.195 3.822 1.00 0.00 O ATOM 68 NE2 GLN A 5 -4.972 5.661 4.214 1.00 0.00 N ATOM 0 H GLN A 5 -4.864 6.787 -0.572 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.859 8.191 0.830 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.234 5.171 0.587 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.402 6.004 1.884 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.038 7.195 1.520 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -5.210 5.458 1.682 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.663 5.004 3.852 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.812 5.731 5.219 1.00 0.00 H new ATOM 77 N CYS A 6 -1.782 6.401 -1.693 1.00 0.00 N ATOM 78 CA CYS A 6 -0.575 6.130 -2.523 1.00 0.00 C ATOM 79 C CYS A 6 -0.562 7.062 -3.739 1.00 0.00 C ATOM 80 O CYS A 6 0.427 7.167 -4.437 1.00 0.00 O ATOM 81 CB CYS A 6 -0.607 4.677 -2.997 1.00 0.00 C ATOM 82 SG CYS A 6 0.484 3.677 -1.956 1.00 0.00 S ATOM 0 H CYS A 6 -2.660 6.053 -2.079 1.00 0.00 H new ATOM 0 HA CYS A 6 0.321 6.305 -1.928 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.625 4.291 -2.951 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -0.290 4.616 -4.038 1.00 0.00 H new ATOM 87 N CYS A 7 -1.649 7.738 -4.002 1.00 0.00 N ATOM 88 CA CYS A 7 -1.687 8.656 -5.175 1.00 0.00 C ATOM 89 C CYS A 7 -1.555 10.101 -4.693 1.00 0.00 C ATOM 90 O CYS A 7 -0.767 10.868 -5.209 1.00 0.00 O ATOM 91 CB CYS A 7 -3.015 8.484 -5.916 1.00 0.00 C ATOM 92 SG CYS A 7 -2.816 9.002 -7.639 1.00 0.00 S ATOM 0 H CYS A 7 -2.510 7.694 -3.456 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.863 8.420 -5.849 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -3.336 7.443 -5.873 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.792 9.077 -5.434 1.00 0.00 H new ATOM 97 N THR A 8 -2.321 10.476 -3.706 1.00 0.00 N ATOM 98 CA THR A 8 -2.236 11.870 -3.189 1.00 0.00 C ATOM 99 C THR A 8 -0.915 12.054 -2.439 1.00 0.00 C ATOM 100 O THR A 8 -0.550 13.150 -2.063 1.00 0.00 O ATOM 101 CB THR A 8 -3.415 12.135 -2.248 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.548 13.534 -2.041 1.00 0.00 O ATOM 103 CG2 THR A 8 -3.176 11.440 -0.907 1.00 0.00 C ATOM 0 H THR A 8 -3.001 9.878 -3.236 1.00 0.00 H new ATOM 0 HA THR A 8 -2.276 12.575 -4.019 1.00 0.00 H new ATOM 0 HB THR A 8 -4.328 11.743 -2.696 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.659 13.942 -1.984 1.00 0.00 H new ATOM 0 HG21 THR A 8 -4.018 11.632 -0.242 1.00 0.00 H new ATOM 0 HG22 THR A 8 -3.077 10.366 -1.066 1.00 0.00 H new ATOM 0 HG23 THR A 8 -2.262 11.825 -0.455 1.00 0.00 H new ATOM 111 N SER A 9 -0.193 10.987 -2.220 1.00 0.00 N ATOM 112 CA SER A 9 1.106 11.098 -1.499 1.00 0.00 C ATOM 113 C SER A 9 1.999 9.916 -1.883 1.00 0.00 C ATOM 114 O SER A 9 1.539 8.925 -2.415 1.00 0.00 O ATOM 115 CB SER A 9 0.857 11.084 0.010 1.00 0.00 C ATOM 116 OG SER A 9 0.666 9.745 0.443 1.00 0.00 O ATOM 0 H SER A 9 -0.448 10.043 -2.510 1.00 0.00 H new ATOM 0 HA SER A 9 1.598 12.031 -1.773 1.00 0.00 H new ATOM 0 HB2 SER A 9 1.702 11.530 0.534 1.00 0.00 H new ATOM 0 HB3 SER A 9 -0.020 11.685 0.251 1.00 0.00 H new ATOM 0 HG SER A 9 0.066 9.282 -0.179 1.00 0.00 H new ATOM 122 N ILE A 10 3.274 10.012 -1.623 1.00 0.00 N ATOM 123 CA ILE A 10 4.194 8.895 -1.975 1.00 0.00 C ATOM 124 C ILE A 10 4.095 7.796 -0.914 1.00 0.00 C ATOM 125 O ILE A 10 3.868 8.064 0.250 1.00 0.00 O ATOM 126 CB ILE A 10 5.629 9.422 -2.034 1.00 0.00 C ATOM 127 CG1 ILE A 10 5.745 10.467 -3.147 1.00 0.00 C ATOM 128 CG2 ILE A 10 6.586 8.266 -2.323 1.00 0.00 C ATOM 129 CD1 ILE A 10 7.149 11.072 -3.135 1.00 0.00 C ATOM 0 H ILE A 10 3.718 10.817 -1.181 1.00 0.00 H new ATOM 0 HA ILE A 10 3.916 8.485 -2.946 1.00 0.00 H new ATOM 0 HB ILE A 10 5.886 9.878 -1.078 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.544 10.007 -4.115 1.00 0.00 H new ATOM 0 HG13 ILE A 10 4.999 11.249 -3.005 1.00 0.00 H new ATOM 0 HG21 ILE A 10 7.608 8.642 -2.365 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.506 7.521 -1.532 1.00 0.00 H new ATOM 0 HG23 ILE A 10 6.328 7.810 -3.279 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.231 11.816 -3.927 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.332 11.547 -2.171 1.00 0.00 H new ATOM 0 HD13 ILE A 10 7.886 10.285 -3.298 1.00 0.00 H new ATOM 141 N CYS A 11 4.262 6.560 -1.302 1.00 0.00 N ATOM 142 CA CYS A 11 4.174 5.451 -0.311 1.00 0.00 C ATOM 143 C CYS A 11 5.214 4.378 -0.646 1.00 0.00 C ATOM 144 O CYS A 11 5.227 3.829 -1.729 1.00 0.00 O ATOM 145 CB CYS A 11 2.774 4.836 -0.356 1.00 0.00 C ATOM 146 SG CYS A 11 2.275 4.602 -2.080 1.00 0.00 S ATOM 0 H CYS A 11 4.455 6.272 -2.261 1.00 0.00 H new ATOM 0 HA CYS A 11 4.367 5.843 0.688 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.767 3.881 0.169 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.063 5.485 0.155 1.00 0.00 H new ATOM 151 N SER A 12 6.083 4.072 0.280 1.00 0.00 N ATOM 152 CA SER A 12 7.120 3.035 0.020 1.00 0.00 C ATOM 153 C SER A 12 6.524 1.647 0.253 1.00 0.00 C ATOM 154 O SER A 12 5.656 1.468 1.085 1.00 0.00 O ATOM 155 CB SER A 12 8.303 3.249 0.965 1.00 0.00 C ATOM 156 OG SER A 12 7.948 4.210 1.951 1.00 0.00 O ATOM 0 H SER A 12 6.118 4.497 1.207 1.00 0.00 H new ATOM 0 HA SER A 12 7.461 3.114 -1.012 1.00 0.00 H new ATOM 0 HB2 SER A 12 8.578 2.308 1.441 1.00 0.00 H new ATOM 0 HB3 SER A 12 9.174 3.590 0.405 1.00 0.00 H new ATOM 0 HG SER A 12 8.703 4.349 2.560 1.00 0.00 H new ATOM 162 N LEU A 13 6.980 0.663 -0.477 1.00 0.00 N ATOM 163 CA LEU A 13 6.437 -0.713 -0.299 1.00 0.00 C ATOM 164 C LEU A 13 6.291 -1.006 1.195 1.00 0.00 C ATOM 165 O LEU A 13 5.441 -1.770 1.607 1.00 0.00 O ATOM 166 CB LEU A 13 7.389 -1.739 -0.925 1.00 0.00 C ATOM 167 CG LEU A 13 7.977 -1.182 -2.224 1.00 0.00 C ATOM 168 CD1 LEU A 13 9.357 -0.585 -1.943 1.00 0.00 C ATOM 169 CD2 LEU A 13 8.110 -2.312 -3.248 1.00 0.00 C ATOM 0 H LEU A 13 7.705 0.754 -1.189 1.00 0.00 H new ATOM 0 HA LEU A 13 5.466 -0.782 -0.789 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.191 -1.978 -0.226 1.00 0.00 H new ATOM 0 HB3 LEU A 13 6.855 -2.668 -1.126 1.00 0.00 H new ATOM 0 HG LEU A 13 7.319 -0.408 -2.619 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.777 -0.188 -2.867 1.00 0.00 H new ATOM 0 HD12 LEU A 13 9.264 0.218 -1.212 1.00 0.00 H new ATOM 0 HD13 LEU A 13 10.015 -1.359 -1.549 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.529 -1.917 -4.174 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.769 -3.085 -2.853 1.00 0.00 H new ATOM 0 HD23 LEU A 13 7.127 -2.740 -3.448 1.00 0.00 H new ATOM 181 N TYR A 14 7.113 -0.400 2.008 1.00 0.00 N ATOM 182 CA TYR A 14 7.022 -0.638 3.471 1.00 0.00 C ATOM 183 C TYR A 14 5.574 -0.452 3.916 1.00 0.00 C ATOM 184 O TYR A 14 4.979 -1.324 4.520 1.00 0.00 O ATOM 185 CB TYR A 14 7.919 0.356 4.211 1.00 0.00 C ATOM 186 CG TYR A 14 9.325 -0.243 4.354 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.979 -0.808 3.235 1.00 0.00 C ATOM 188 CD2 TYR A 14 9.984 -0.244 5.601 1.00 0.00 C ATOM 189 CE1 TYR A 14 11.262 -1.356 3.369 1.00 0.00 C ATOM 190 CE2 TYR A 14 11.266 -0.794 5.723 1.00 0.00 C ATOM 191 CZ TYR A 14 11.903 -1.347 4.609 1.00 0.00 C ATOM 192 OH TYR A 14 13.167 -1.888 4.737 1.00 0.00 O ATOM 0 H TYR A 14 7.844 0.250 1.719 1.00 0.00 H new ATOM 0 HA TYR A 14 7.350 -1.652 3.699 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.966 1.298 3.665 1.00 0.00 H new ATOM 0 HB3 TYR A 14 7.503 0.577 5.194 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.488 -0.817 2.273 1.00 0.00 H new ATOM 0 HD2 TYR A 14 9.497 0.182 6.466 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.756 -1.786 2.511 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.764 -0.791 6.681 1.00 0.00 H new ATOM 0 HH TYR A 14 13.468 -1.799 5.665 1.00 0.00 H new ATOM 202 N GLN A 15 4.997 0.678 3.613 1.00 0.00 N ATOM 203 CA GLN A 15 3.583 0.922 4.006 1.00 0.00 C ATOM 204 C GLN A 15 2.671 0.035 3.161 1.00 0.00 C ATOM 205 O GLN A 15 1.590 -0.336 3.574 1.00 0.00 O ATOM 206 CB GLN A 15 3.232 2.391 3.766 1.00 0.00 C ATOM 207 CG GLN A 15 4.279 3.281 4.437 1.00 0.00 C ATOM 208 CD GLN A 15 3.646 4.624 4.806 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.450 4.797 4.687 1.00 0.00 O ATOM 210 NE2 GLN A 15 4.404 5.588 5.252 1.00 0.00 N ATOM 0 H GLN A 15 5.445 1.443 3.109 1.00 0.00 H new ATOM 0 HA GLN A 15 3.449 0.688 5.062 1.00 0.00 H new ATOM 0 HB2 GLN A 15 3.195 2.597 2.696 1.00 0.00 H new ATOM 0 HB3 GLN A 15 2.242 2.610 4.167 1.00 0.00 H new ATOM 0 HG2 GLN A 15 4.668 2.793 5.330 1.00 0.00 H new ATOM 0 HG3 GLN A 15 5.123 3.437 3.766 1.00 0.00 H new ATOM 0 HE21 GLN A 15 5.409 5.442 5.352 1.00 0.00 H new ATOM 0 HE22 GLN A 15 3.992 6.487 5.501 1.00 0.00 H new ATOM 219 N LEU A 16 3.101 -0.313 1.978 1.00 0.00 N ATOM 220 CA LEU A 16 2.260 -1.179 1.108 1.00 0.00 C ATOM 221 C LEU A 16 2.294 -2.604 1.640 1.00 0.00 C ATOM 222 O LEU A 16 1.330 -3.338 1.547 1.00 0.00 O ATOM 223 CB LEU A 16 2.796 -1.157 -0.325 1.00 0.00 C ATOM 224 CG LEU A 16 3.038 0.284 -0.787 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.925 0.354 -2.310 1.00 0.00 C ATOM 226 CD2 LEU A 16 2.007 1.231 -0.159 1.00 0.00 C ATOM 0 H LEU A 16 3.997 -0.035 1.578 1.00 0.00 H new ATOM 0 HA LEU A 16 1.235 -0.807 1.110 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.726 -1.724 -0.380 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.085 -1.644 -0.993 1.00 0.00 H new ATOM 0 HG LEU A 16 4.036 0.590 -0.472 1.00 0.00 H new ATOM 0 HD11 LEU A 16 3.097 1.378 -2.641 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.669 -0.303 -2.761 1.00 0.00 H new ATOM 0 HD13 LEU A 16 1.928 0.036 -2.616 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.194 2.250 -0.498 1.00 0.00 H new ATOM 0 HD22 LEU A 16 1.004 0.927 -0.459 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.089 1.190 0.927 1.00 0.00 H new ATOM 238 N GLU A 17 3.391 -2.998 2.213 1.00 0.00 N ATOM 239 CA GLU A 17 3.474 -4.373 2.767 1.00 0.00 C ATOM 240 C GLU A 17 2.294 -4.572 3.707 1.00 0.00 C ATOM 241 O GLU A 17 1.810 -5.669 3.904 1.00 0.00 O ATOM 242 CB GLU A 17 4.787 -4.542 3.536 1.00 0.00 C ATOM 243 CG GLU A 17 5.878 -5.035 2.584 1.00 0.00 C ATOM 244 CD GLU A 17 7.246 -4.587 3.103 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.372 -4.405 4.303 1.00 0.00 O ATOM 246 OE2 GLU A 17 8.144 -4.433 2.292 1.00 0.00 O ATOM 0 H GLU A 17 4.231 -2.430 2.322 1.00 0.00 H new ATOM 0 HA GLU A 17 3.446 -5.109 1.964 1.00 0.00 H new ATOM 0 HB2 GLU A 17 5.083 -3.593 3.984 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.654 -5.252 4.352 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.844 -6.122 2.506 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.709 -4.638 1.583 1.00 0.00 H new ATOM 253 N ASN A 18 1.816 -3.500 4.272 1.00 0.00 N ATOM 254 CA ASN A 18 0.651 -3.594 5.187 1.00 0.00 C ATOM 255 C ASN A 18 -0.607 -3.800 4.349 1.00 0.00 C ATOM 256 O ASN A 18 -1.626 -4.246 4.838 1.00 0.00 O ATOM 257 CB ASN A 18 0.527 -2.299 5.992 1.00 0.00 C ATOM 258 CG ASN A 18 1.325 -2.425 7.291 1.00 0.00 C ATOM 259 OD1 ASN A 18 0.835 -2.947 8.272 1.00 0.00 O ATOM 260 ND2 ASN A 18 2.546 -1.964 7.337 1.00 0.00 N ATOM 0 H ASN A 18 2.185 -2.559 4.137 1.00 0.00 H new ATOM 0 HA ASN A 18 0.781 -4.429 5.876 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.897 -1.458 5.406 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.521 -2.096 6.215 1.00 0.00 H new ATOM 0 HD21 ASN A 18 3.089 -2.042 8.197 1.00 0.00 H new ATOM 0 HD22 ASN A 18 2.957 -1.526 6.513 1.00 0.00 H new ATOM 267 N TYR A 19 -0.541 -3.484 3.083 1.00 0.00 N ATOM 268 CA TYR A 19 -1.727 -3.669 2.211 1.00 0.00 C ATOM 269 C TYR A 19 -1.716 -5.095 1.656 1.00 0.00 C ATOM 270 O TYR A 19 -2.742 -5.633 1.288 1.00 0.00 O ATOM 271 CB TYR A 19 -1.672 -2.677 1.050 1.00 0.00 C ATOM 272 CG TYR A 19 -1.535 -1.248 1.589 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.961 -0.925 2.898 1.00 0.00 C ATOM 274 CD2 TYR A 19 -0.982 -0.233 0.781 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.831 0.385 3.377 1.00 0.00 C ATOM 276 CE2 TYR A 19 -0.859 1.072 1.269 1.00 0.00 C ATOM 277 CZ TYR A 19 -1.282 1.380 2.564 1.00 0.00 C ATOM 278 OH TYR A 19 -1.157 2.669 3.042 1.00 0.00 O ATOM 0 H TYR A 19 0.285 -3.106 2.619 1.00 0.00 H new ATOM 0 HA TYR A 19 -2.636 -3.499 2.788 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -0.829 -2.912 0.400 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -2.575 -2.762 0.445 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -2.388 -1.690 3.530 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -0.651 -0.465 -0.221 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.156 0.627 4.378 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -0.436 1.844 0.643 1.00 0.00 H new ATOM 0 HH TYR A 19 -0.756 3.237 2.351 1.00 0.00 H new ATOM 288 N CYS A 20 -0.564 -5.713 1.589 1.00 0.00 N ATOM 289 CA CYS A 20 -0.506 -7.099 1.052 1.00 0.00 C ATOM 290 C CYS A 20 -1.606 -7.936 1.700 1.00 0.00 C ATOM 291 O CYS A 20 -1.505 -8.339 2.843 1.00 0.00 O ATOM 292 CB CYS A 20 0.848 -7.743 1.345 1.00 0.00 C ATOM 293 SG CYS A 20 0.784 -9.427 0.721 1.00 0.00 S ATOM 0 H CYS A 20 0.330 -5.319 1.881 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.646 -7.057 -0.028 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.651 -7.185 0.864 1.00 0.00 H new ATOM 0 HB3 CYS A 20 1.053 -7.737 2.416 1.00 0.00 H new ATOM 366 N GLN B 4 7.823 6.828 -4.852 1.00 0.00 N ATOM 367 CA GLN B 4 7.092 7.894 -5.591 1.00 0.00 C ATOM 368 C GLN B 4 5.585 7.679 -5.445 1.00 0.00 C ATOM 369 O GLN B 4 5.114 7.184 -4.439 1.00 0.00 O ATOM 370 CB GLN B 4 7.475 7.842 -7.072 1.00 0.00 C ATOM 371 CG GLN B 4 8.987 7.645 -7.203 1.00 0.00 C ATOM 372 CD GLN B 4 9.486 8.346 -8.468 1.00 0.00 C ATOM 373 OE1 GLN B 4 8.722 8.596 -9.379 1.00 0.00 O ATOM 374 NE2 GLN B 4 10.746 8.672 -8.564 1.00 0.00 N ATOM 0 HA GLN B 4 7.359 8.868 -5.180 1.00 0.00 H new ATOM 0 HB2 GLN B 4 6.947 7.026 -7.566 1.00 0.00 H new ATOM 0 HB3 GLN B 4 7.174 8.764 -7.569 1.00 0.00 H new ATOM 0 HG2 GLN B 4 9.494 8.049 -6.327 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.223 6.582 -7.246 1.00 0.00 H new ATOM 0 HE21 GLN B 4 11.387 8.462 -7.799 1.00 0.00 H new ATOM 0 HE22 GLN B 4 11.090 9.137 -9.404 1.00 0.00 H new ATOM 383 N HIS B 5 4.823 8.048 -6.439 1.00 0.00 N ATOM 384 CA HIS B 5 3.347 7.865 -6.353 1.00 0.00 C ATOM 385 C HIS B 5 2.964 6.505 -6.933 1.00 0.00 C ATOM 386 O HIS B 5 3.623 5.982 -7.810 1.00 0.00 O ATOM 387 CB HIS B 5 2.649 8.975 -7.142 1.00 0.00 C ATOM 388 CG HIS B 5 2.553 10.206 -6.285 1.00 0.00 C ATOM 389 ND1 HIS B 5 3.540 10.531 -5.379 1.00 0.00 N ATOM 390 CD2 HIS B 5 1.588 11.173 -6.202 1.00 0.00 C ATOM 391 CE1 HIS B 5 3.154 11.667 -4.779 1.00 0.00 C ATOM 392 NE2 HIS B 5 1.966 12.096 -5.251 1.00 0.00 N ATOM 0 H HIS B 5 5.159 8.468 -7.306 1.00 0.00 H new ATOM 0 HA HIS B 5 3.036 7.911 -5.309 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.205 9.194 -8.053 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.654 8.651 -7.446 1.00 0.00 H new ATOM 0 HD2 HIS B 5 0.680 11.207 -6.786 1.00 0.00 H new ATOM 0 HE1 HIS B 5 3.723 12.174 -4.014 1.00 0.00 H new ATOM 0 HE2 HIS B 5 1.454 12.930 -4.964 1.00 0.00 H new ATOM 400 N LEU B 6 1.904 5.925 -6.441 1.00 0.00 N ATOM 401 CA LEU B 6 1.477 4.593 -6.951 1.00 0.00 C ATOM 402 C LEU B 6 0.013 4.653 -7.375 1.00 0.00 C ATOM 403 O LEU B 6 -0.866 4.164 -6.694 1.00 0.00 O ATOM 404 CB LEU B 6 1.662 3.546 -5.851 1.00 0.00 C ATOM 405 CG LEU B 6 3.147 3.430 -5.503 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.960 3.246 -6.785 1.00 0.00 C ATOM 407 CD2 LEU B 6 3.606 4.701 -4.787 1.00 0.00 C ATOM 0 H LEU B 6 1.315 6.317 -5.707 1.00 0.00 H new ATOM 0 HA LEU B 6 2.085 4.318 -7.813 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.091 3.828 -4.966 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.279 2.581 -6.184 1.00 0.00 H new ATOM 0 HG LEU B 6 3.299 2.571 -4.850 1.00 0.00 H new ATOM 0 HD11 LEU B 6 5.018 3.163 -6.536 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.635 2.339 -7.295 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.807 4.104 -7.439 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.664 4.617 -4.540 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.453 5.561 -5.439 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.029 4.832 -3.872 1.00 0.00 H new ATOM 419 N CYS B 7 -0.251 5.244 -8.506 1.00 0.00 N ATOM 420 CA CYS B 7 -1.650 5.334 -8.995 1.00 0.00 C ATOM 421 C CYS B 7 -1.834 4.357 -10.158 1.00 0.00 C ATOM 422 O CYS B 7 -0.879 3.820 -10.686 1.00 0.00 O ATOM 423 CB CYS B 7 -1.935 6.761 -9.471 1.00 0.00 C ATOM 424 SG CYS B 7 -1.227 7.941 -8.296 1.00 0.00 S ATOM 0 H CYS B 7 0.448 5.670 -9.115 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.340 5.081 -8.190 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -1.508 6.917 -10.462 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.010 6.919 -9.558 1.00 0.00 H new ATOM 429 N GLY B 8 -3.050 4.119 -10.561 1.00 0.00 N ATOM 430 CA GLY B 8 -3.284 3.175 -11.690 1.00 0.00 C ATOM 431 C GLY B 8 -2.542 1.862 -11.425 1.00 0.00 C ATOM 432 O GLY B 8 -2.711 1.235 -10.396 1.00 0.00 O ATOM 0 H GLY B 8 -3.890 4.535 -10.160 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.351 2.985 -11.803 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -2.939 3.617 -12.624 1.00 0.00 H new ATOM 436 N SER B 9 -1.720 1.437 -12.347 1.00 0.00 N ATOM 437 CA SER B 9 -0.973 0.164 -12.146 1.00 0.00 C ATOM 438 C SER B 9 0.059 0.339 -11.032 1.00 0.00 C ATOM 439 O SER B 9 0.163 -0.482 -10.143 1.00 0.00 O ATOM 440 CB SER B 9 -0.260 -0.222 -13.439 1.00 0.00 C ATOM 441 OG SER B 9 -0.624 0.689 -14.468 1.00 0.00 O ATOM 0 H SER B 9 -1.535 1.916 -13.228 1.00 0.00 H new ATOM 0 HA SER B 9 -1.676 -0.621 -11.868 1.00 0.00 H new ATOM 0 HB2 SER B 9 0.820 -0.208 -13.290 1.00 0.00 H new ATOM 0 HB3 SER B 9 -0.529 -1.239 -13.726 1.00 0.00 H new ATOM 0 HG SER B 9 -0.166 0.444 -15.299 1.00 0.00 H new ATOM 447 N ASP B 10 0.821 1.400 -11.063 1.00 0.00 N ATOM 448 CA ASP B 10 1.834 1.608 -9.991 1.00 0.00 C ATOM 449 C ASP B 10 1.172 1.341 -8.642 1.00 0.00 C ATOM 450 O ASP B 10 1.814 0.972 -7.679 1.00 0.00 O ATOM 451 CB ASP B 10 2.350 3.047 -10.034 1.00 0.00 C ATOM 452 CG ASP B 10 2.618 3.451 -11.485 1.00 0.00 C ATOM 453 OD1 ASP B 10 3.127 2.626 -12.224 1.00 0.00 O ATOM 454 OD2 ASP B 10 2.307 4.579 -11.832 1.00 0.00 O ATOM 0 H ASP B 10 0.786 2.126 -11.779 1.00 0.00 H new ATOM 0 HA ASP B 10 2.675 0.930 -10.138 1.00 0.00 H new ATOM 0 HB2 ASP B 10 1.618 3.720 -9.587 1.00 0.00 H new ATOM 0 HB3 ASP B 10 3.264 3.134 -9.446 1.00 0.00 H new ATOM 459 N LEU B 11 -0.117 1.522 -8.575 1.00 0.00 N ATOM 460 CA LEU B 11 -0.840 1.276 -7.303 1.00 0.00 C ATOM 461 C LEU B 11 -0.933 -0.230 -7.066 1.00 0.00 C ATOM 462 O LEU B 11 -0.729 -0.705 -5.967 1.00 0.00 O ATOM 463 CB LEU B 11 -2.244 1.873 -7.409 1.00 0.00 C ATOM 464 CG LEU B 11 -2.962 1.828 -6.055 1.00 0.00 C ATOM 465 CD1 LEU B 11 -1.981 2.088 -4.909 1.00 0.00 C ATOM 466 CD2 LEU B 11 -4.040 2.906 -6.042 1.00 0.00 C ATOM 0 H LEU B 11 -0.701 1.831 -9.352 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.310 1.740 -6.471 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -2.180 2.904 -7.757 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.823 1.322 -8.150 1.00 0.00 H new ATOM 0 HG LEU B 11 -3.400 0.840 -5.918 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.514 2.051 -3.959 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -1.201 1.326 -4.918 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -1.529 3.072 -5.033 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.561 2.888 -5.085 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.579 3.883 -6.186 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -4.752 2.719 -6.846 1.00 0.00 H new ATOM 478 N VAL B 12 -1.219 -0.991 -8.088 1.00 0.00 N ATOM 479 CA VAL B 12 -1.297 -2.466 -7.899 1.00 0.00 C ATOM 480 C VAL B 12 0.108 -3.044 -8.077 1.00 0.00 C ATOM 481 O VAL B 12 0.499 -3.969 -7.395 1.00 0.00 O ATOM 482 CB VAL B 12 -2.285 -3.086 -8.911 1.00 0.00 C ATOM 483 CG1 VAL B 12 -3.279 -2.024 -9.378 1.00 0.00 C ATOM 484 CG2 VAL B 12 -1.544 -3.636 -10.134 1.00 0.00 C ATOM 0 H VAL B 12 -1.400 -0.659 -9.035 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.665 -2.701 -6.900 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.809 -3.903 -8.414 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -3.974 -2.465 -10.092 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -3.833 -1.642 -8.521 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -2.740 -1.206 -9.855 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -2.262 -4.067 -10.831 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -1.002 -2.828 -10.625 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -0.840 -4.405 -9.817 1.00 0.00 H new ATOM 494 N GLU B 13 0.883 -2.489 -8.974 1.00 0.00 N ATOM 495 CA GLU B 13 2.263 -2.999 -9.159 1.00 0.00 C ATOM 496 C GLU B 13 2.937 -2.964 -7.799 1.00 0.00 C ATOM 497 O GLU B 13 3.643 -3.871 -7.408 1.00 0.00 O ATOM 498 CB GLU B 13 3.020 -2.104 -10.143 1.00 0.00 C ATOM 499 CG GLU B 13 4.516 -2.401 -10.053 1.00 0.00 C ATOM 500 CD GLU B 13 5.230 -1.799 -11.265 1.00 0.00 C ATOM 501 OE1 GLU B 13 4.545 -1.354 -12.169 1.00 0.00 O ATOM 502 OE2 GLU B 13 6.450 -1.793 -11.265 1.00 0.00 O ATOM 0 H GLU B 13 0.618 -1.712 -9.579 1.00 0.00 H new ATOM 0 HA GLU B 13 2.255 -4.012 -9.561 1.00 0.00 H new ATOM 0 HB2 GLU B 13 2.664 -2.279 -11.158 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.832 -1.055 -9.916 1.00 0.00 H new ATOM 0 HG2 GLU B 13 4.925 -1.985 -9.133 1.00 0.00 H new ATOM 0 HG3 GLU B 13 4.682 -3.478 -10.017 1.00 0.00 H new ATOM 509 N ALA B 14 2.678 -1.926 -7.061 1.00 0.00 N ATOM 510 CA ALA B 14 3.246 -1.817 -5.696 1.00 0.00 C ATOM 511 C ALA B 14 2.575 -2.889 -4.843 1.00 0.00 C ATOM 512 O ALA B 14 3.216 -3.758 -4.292 1.00 0.00 O ATOM 513 CB ALA B 14 2.938 -0.428 -5.130 1.00 0.00 C ATOM 0 H ALA B 14 2.092 -1.142 -7.348 1.00 0.00 H new ATOM 0 HA ALA B 14 4.327 -1.955 -5.705 1.00 0.00 H new ATOM 0 HB1 ALA B 14 3.354 -0.344 -4.126 1.00 0.00 H new ATOM 0 HB2 ALA B 14 3.382 0.333 -5.772 1.00 0.00 H new ATOM 0 HB3 ALA B 14 1.858 -0.283 -5.089 1.00 0.00 H new ATOM 519 N LEU B 15 1.273 -2.850 -4.767 1.00 0.00 N ATOM 520 CA LEU B 15 0.535 -3.879 -3.988 1.00 0.00 C ATOM 521 C LEU B 15 0.981 -5.261 -4.473 1.00 0.00 C ATOM 522 O LEU B 15 0.824 -6.257 -3.793 1.00 0.00 O ATOM 523 CB LEU B 15 -0.971 -3.735 -4.255 1.00 0.00 C ATOM 524 CG LEU B 15 -1.624 -2.792 -3.241 1.00 0.00 C ATOM 525 CD1 LEU B 15 -1.237 -3.199 -1.834 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.161 -1.361 -3.473 1.00 0.00 C ATOM 0 H LEU B 15 0.687 -2.145 -5.214 1.00 0.00 H new ATOM 0 HA LEU B 15 0.737 -3.757 -2.924 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -1.130 -3.355 -5.264 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -1.447 -4.714 -4.205 1.00 0.00 H new ATOM 0 HG LEU B 15 -2.705 -2.853 -3.366 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.705 -2.524 -1.118 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -1.573 -4.218 -1.645 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -0.154 -3.148 -1.726 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.634 -0.703 -2.744 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -0.078 -1.306 -3.362 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -1.439 -1.047 -4.479 1.00 0.00 H new ATOM 538 N TYR B 16 1.517 -5.325 -5.662 1.00 0.00 N ATOM 539 CA TYR B 16 1.963 -6.627 -6.225 1.00 0.00 C ATOM 540 C TYR B 16 3.372 -6.963 -5.724 1.00 0.00 C ATOM 541 O TYR B 16 3.615 -8.032 -5.200 1.00 0.00 O ATOM 542 CB TYR B 16 1.979 -6.521 -7.753 1.00 0.00 C ATOM 543 CG TYR B 16 0.764 -7.256 -8.333 1.00 0.00 C ATOM 544 CD1 TYR B 16 0.342 -8.489 -7.787 1.00 0.00 C ATOM 545 CD2 TYR B 16 0.050 -6.711 -9.420 1.00 0.00 C ATOM 546 CE1 TYR B 16 -0.768 -9.155 -8.322 1.00 0.00 C ATOM 547 CE2 TYR B 16 -1.057 -7.386 -9.949 1.00 0.00 C ATOM 548 CZ TYR B 16 -1.465 -8.604 -9.402 1.00 0.00 C ATOM 549 OH TYR B 16 -2.557 -9.265 -9.926 1.00 0.00 O ATOM 0 H TYR B 16 1.665 -4.521 -6.272 1.00 0.00 H new ATOM 0 HA TYR B 16 1.279 -7.415 -5.908 1.00 0.00 H new ATOM 0 HB2 TYR B 16 1.961 -5.474 -8.055 1.00 0.00 H new ATOM 0 HB3 TYR B 16 2.899 -6.951 -8.148 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.877 -8.920 -6.954 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.359 -5.768 -9.847 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -1.086 -10.096 -7.899 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -1.597 -6.963 -10.783 1.00 0.00 H new ATOM 0 HH TYR B 16 -2.927 -8.746 -10.671 1.00 0.00 H new ATOM 559 N LEU B 17 4.303 -6.064 -5.892 1.00 0.00 N ATOM 560 CA LEU B 17 5.699 -6.335 -5.439 1.00 0.00 C ATOM 561 C LEU B 17 5.750 -6.438 -3.912 1.00 0.00 C ATOM 562 O LEU B 17 6.641 -7.046 -3.353 1.00 0.00 O ATOM 563 CB LEU B 17 6.611 -5.199 -5.903 1.00 0.00 C ATOM 564 CG LEU B 17 6.527 -5.068 -7.424 1.00 0.00 C ATOM 565 CD1 LEU B 17 7.602 -4.097 -7.914 1.00 0.00 C ATOM 566 CD2 LEU B 17 6.748 -6.439 -8.065 1.00 0.00 C ATOM 0 H LEU B 17 4.158 -5.152 -6.324 1.00 0.00 H new ATOM 0 HA LEU B 17 6.035 -7.279 -5.868 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.314 -4.263 -5.430 1.00 0.00 H new ATOM 0 HB3 LEU B 17 7.639 -5.397 -5.600 1.00 0.00 H new ATOM 0 HG LEU B 17 5.543 -4.690 -7.702 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.541 -4.004 -8.998 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.445 -3.120 -7.457 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.586 -4.474 -7.637 1.00 0.00 H new ATOM 0 HD21 LEU B 17 6.688 -6.347 -9.150 1.00 0.00 H new ATOM 0 HD22 LEU B 17 7.732 -6.817 -7.786 1.00 0.00 H new ATOM 0 HD23 LEU B 17 5.982 -7.131 -7.717 1.00 0.00 H new ATOM 578 N VAL B 18 4.806 -5.849 -3.231 1.00 0.00 N ATOM 579 CA VAL B 18 4.811 -5.917 -1.741 1.00 0.00 C ATOM 580 C VAL B 18 4.341 -7.297 -1.300 1.00 0.00 C ATOM 581 O VAL B 18 4.882 -7.904 -0.397 1.00 0.00 O ATOM 582 CB VAL B 18 3.849 -4.868 -1.199 1.00 0.00 C ATOM 583 CG1 VAL B 18 4.118 -3.535 -1.895 1.00 0.00 C ATOM 584 CG2 VAL B 18 2.414 -5.326 -1.480 1.00 0.00 C ATOM 0 H VAL B 18 4.033 -5.324 -3.640 1.00 0.00 H new ATOM 0 HA VAL B 18 5.817 -5.734 -1.364 1.00 0.00 H new ATOM 0 HB VAL B 18 3.988 -4.744 -0.125 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.432 -2.779 -1.511 1.00 0.00 H new ATOM 0 HG12 VAL B 18 5.145 -3.225 -1.702 1.00 0.00 H new ATOM 0 HG13 VAL B 18 3.969 -3.649 -2.969 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.714 -4.584 -1.097 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.272 -5.438 -2.555 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.234 -6.282 -0.988 1.00 0.00 H new ATOM 594 N CYS B 19 3.327 -7.780 -1.944 1.00 0.00 N ATOM 595 CA CYS B 19 2.778 -9.111 -1.604 1.00 0.00 C ATOM 596 C CYS B 19 3.716 -10.196 -2.123 1.00 0.00 C ATOM 597 O CYS B 19 4.271 -10.973 -1.372 1.00 0.00 O ATOM 598 CB CYS B 19 1.408 -9.263 -2.279 1.00 0.00 C ATOM 599 SG CYS B 19 0.024 -9.125 -1.120 1.00 0.00 S ATOM 0 H CYS B 19 2.847 -7.300 -2.705 1.00 0.00 H new ATOM 0 HA CYS B 19 2.678 -9.207 -0.523 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.304 -8.501 -3.052 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.361 -10.231 -2.778 1.00 0.00 H new ATOM 604 N GLY B 20 3.889 -10.250 -3.408 1.00 0.00 N ATOM 605 CA GLY B 20 4.785 -11.280 -4.007 1.00 0.00 C ATOM 606 C GLY B 20 4.037 -12.032 -5.111 1.00 0.00 C ATOM 607 O GLY B 20 4.632 -12.713 -5.923 1.00 0.00 O ATOM 0 H GLY B 20 3.446 -9.622 -4.078 1.00 0.00 H new ATOM 0 HA2 GLY B 20 5.678 -10.807 -4.416 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.118 -11.978 -3.239 1.00 0.00 H new ATOM 626 N ARG B 22 0.698 -13.394 -4.275 1.00 0.00 N ATOM 627 CA ARG B 22 -0.280 -14.278 -3.577 1.00 0.00 C ATOM 628 C ARG B 22 -1.642 -13.582 -3.490 1.00 0.00 C ATOM 629 O ARG B 22 -2.592 -14.125 -2.962 1.00 0.00 O ATOM 630 CB ARG B 22 0.227 -14.580 -2.165 1.00 0.00 C ATOM 631 CG ARG B 22 -0.876 -15.272 -1.363 1.00 0.00 C ATOM 632 CD ARG B 22 -0.252 -16.306 -0.423 1.00 0.00 C ATOM 633 NE ARG B 22 -1.332 -17.073 0.259 1.00 0.00 N ATOM 634 CZ ARG B 22 -2.032 -16.511 1.207 1.00 0.00 C ATOM 635 NH1 ARG B 22 -1.604 -16.540 2.440 1.00 0.00 N ATOM 636 NH2 ARG B 22 -3.159 -15.919 0.922 1.00 0.00 N ATOM 0 HA ARG B 22 -0.387 -15.207 -4.137 1.00 0.00 H new ATOM 0 HB2 ARG B 22 1.110 -15.217 -2.213 1.00 0.00 H new ATOM 0 HB3 ARG B 22 0.526 -13.656 -1.670 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -1.439 -14.536 -0.789 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -1.581 -15.757 -2.038 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.390 -16.984 -0.985 1.00 0.00 H new ATOM 0 HD3 ARG B 22 0.378 -15.809 0.315 1.00 0.00 H new ATOM 0 HE ARG B 22 -1.524 -18.037 -0.015 1.00 0.00 H new ATOM 0 HH11 ARG B 22 -0.722 -17.002 2.663 1.00 0.00 H new ATOM 0 HH12 ARG B 22 -2.151 -16.101 3.180 1.00 0.00 H new ATOM 0 HH21 ARG B 22 -3.493 -15.895 -0.041 1.00 0.00 H new ATOM 0 HH22 ARG B 22 -3.706 -15.480 1.663 1.00 0.00 H new ATOM 650 N GLY B 23 -1.746 -12.386 -4.001 1.00 0.00 N ATOM 651 CA GLY B 23 -3.049 -11.661 -3.944 1.00 0.00 C ATOM 652 C GLY B 23 -2.886 -10.389 -3.111 1.00 0.00 C ATOM 653 O GLY B 23 -2.182 -10.373 -2.123 1.00 0.00 O ATOM 0 H GLY B 23 -0.986 -11.879 -4.455 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.382 -11.409 -4.951 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.815 -12.301 -3.505 1.00 0.00 H new ATOM 657 N PHE B 24 -3.532 -9.322 -3.498 1.00 0.00 N ATOM 658 CA PHE B 24 -3.409 -8.055 -2.725 1.00 0.00 C ATOM 659 C PHE B 24 -4.794 -7.441 -2.532 1.00 0.00 C ATOM 660 O PHE B 24 -5.804 -8.077 -2.759 1.00 0.00 O ATOM 661 CB PHE B 24 -2.504 -7.073 -3.480 1.00 0.00 C ATOM 662 CG PHE B 24 -2.918 -6.995 -4.931 1.00 0.00 C ATOM 663 CD1 PHE B 24 -2.796 -8.119 -5.761 1.00 0.00 C ATOM 664 CD2 PHE B 24 -3.420 -5.794 -5.449 1.00 0.00 C ATOM 665 CE1 PHE B 24 -3.177 -8.040 -7.106 1.00 0.00 C ATOM 666 CE2 PHE B 24 -3.801 -5.717 -6.796 1.00 0.00 C ATOM 667 CZ PHE B 24 -3.679 -6.840 -7.623 1.00 0.00 C ATOM 0 H PHE B 24 -4.139 -9.274 -4.316 1.00 0.00 H new ATOM 0 HA PHE B 24 -2.969 -8.266 -1.750 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -2.565 -6.085 -3.023 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.465 -7.394 -3.407 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.408 -9.045 -5.363 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -3.513 -4.928 -4.811 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.083 -8.906 -7.745 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -4.189 -4.792 -7.196 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.972 -6.780 -8.661 1.00 0.00 H new ATOM 677 N PHE B 25 -4.851 -6.213 -2.102 1.00 0.00 N ATOM 678 CA PHE B 25 -6.174 -5.563 -1.882 1.00 0.00 C ATOM 679 C PHE B 25 -6.237 -4.227 -2.625 1.00 0.00 C ATOM 680 O PHE B 25 -6.774 -3.258 -2.126 1.00 0.00 O ATOM 681 CB PHE B 25 -6.377 -5.319 -0.385 1.00 0.00 C ATOM 682 CG PHE B 25 -7.732 -5.903 0.042 1.00 0.00 C ATOM 683 CD1 PHE B 25 -8.839 -5.859 -0.836 1.00 0.00 C ATOM 684 CD2 PHE B 25 -7.889 -6.495 1.311 1.00 0.00 C ATOM 685 CE1 PHE B 25 -10.072 -6.395 -0.442 1.00 0.00 C ATOM 686 CE2 PHE B 25 -9.127 -7.028 1.694 1.00 0.00 C ATOM 687 CZ PHE B 25 -10.215 -6.978 0.819 1.00 0.00 C ATOM 0 H PHE B 25 -4.040 -5.630 -1.893 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.958 -6.218 -2.261 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -5.572 -5.783 0.184 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -6.344 -4.251 -0.171 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -8.734 -5.411 -1.813 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -7.051 -6.538 1.991 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.915 -6.357 -1.116 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.241 -7.479 2.669 1.00 0.00 H new ATOM 0 HZ PHE B 25 -11.167 -7.390 1.118 1.00 0.00 H new ATOM 697 N TYR B 26 -5.707 -4.163 -3.816 1.00 0.00 N ATOM 698 CA TYR B 26 -5.761 -2.882 -4.575 1.00 0.00 C ATOM 699 C TYR B 26 -7.194 -2.351 -4.543 1.00 0.00 C ATOM 700 O TYR B 26 -7.567 -1.586 -3.675 1.00 0.00 O ATOM 701 CB TYR B 26 -5.332 -3.120 -6.029 1.00 0.00 C ATOM 702 CG TYR B 26 -5.730 -1.906 -6.881 1.00 0.00 C ATOM 703 CD1 TYR B 26 -5.635 -0.597 -6.354 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.200 -2.077 -8.198 1.00 0.00 C ATOM 705 CE1 TYR B 26 -6.001 0.507 -7.134 1.00 0.00 C ATOM 706 CE2 TYR B 26 -6.564 -0.967 -8.970 1.00 0.00 C ATOM 707 CZ TYR B 26 -6.464 0.322 -8.440 1.00 0.00 C ATOM 708 OH TYR B 26 -6.823 1.413 -9.205 1.00 0.00 O ATOM 0 H TYR B 26 -5.243 -4.936 -4.293 1.00 0.00 H new ATOM 0 HA TYR B 26 -5.085 -2.157 -4.122 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -4.255 -3.278 -6.081 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -5.805 -4.022 -6.417 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -5.279 -0.448 -5.345 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -6.280 -3.070 -8.615 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.925 1.504 -6.726 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -6.923 -1.108 -9.979 1.00 0.00 H new ATOM 0 HH TYR B 26 -7.122 1.110 -10.088 1.00 0.00 H new