USER MOD reduce.3.24.130724 H: found=0, std=0, add=303, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 304 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 5 GLN : amide:sc= -0.42 X(o=-0.87,f=-0.51) USER MOD Set 1.2: A 15 GLN : amide:sc= -0.45 K(o=-0.87,f=-6.4!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot -70:sc= 1.16 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 18 ASN : amide:sc= -0.49 K(o=-0.49,f=-3.1!) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -0.0327 K(o=-0.033,f=-1.2!) USER MOD Single : B 5 HIS :FLIP no HE2:sc= -1.82 F(o=-3.6!,f=-1.8) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 150:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -0.420 2.134 8.655 1.00 0.00 N ATOM 11 CA ILE A 2 -0.513 1.952 7.178 1.00 0.00 C ATOM 12 C ILE A 2 -1.160 0.602 6.865 1.00 0.00 C ATOM 13 O ILE A 2 -1.838 0.443 5.868 1.00 0.00 O ATOM 14 CB ILE A 2 0.891 1.995 6.576 1.00 0.00 C ATOM 15 CG1 ILE A 2 0.798 1.757 5.069 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.758 0.908 7.215 1.00 0.00 C ATOM 17 CD1 ILE A 2 2.198 1.522 4.503 1.00 0.00 C ATOM 0 HA ILE A 2 -1.121 2.750 6.751 1.00 0.00 H new ATOM 0 HB ILE A 2 1.341 2.969 6.766 1.00 0.00 H new ATOM 0 HG12 ILE A 2 0.162 0.896 4.865 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.337 2.616 4.582 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.759 0.941 6.784 1.00 0.00 H new ATOM 0 HG22 ILE A 2 1.820 1.077 8.290 1.00 0.00 H new ATOM 0 HG23 ILE A 2 1.314 -0.069 7.027 1.00 0.00 H new ATOM 0 HD11 ILE A 2 2.132 1.352 3.428 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.820 2.397 4.695 1.00 0.00 H new ATOM 0 HD13 ILE A 2 2.642 0.649 4.982 1.00 0.00 H new ATOM 29 N VAL A 3 -0.956 -0.377 7.704 1.00 0.00 N ATOM 30 CA VAL A 3 -1.557 -1.717 7.446 1.00 0.00 C ATOM 31 C VAL A 3 -2.939 -1.797 8.099 1.00 0.00 C ATOM 32 O VAL A 3 -3.899 -2.231 7.493 1.00 0.00 O ATOM 33 CB VAL A 3 -0.655 -2.801 8.037 1.00 0.00 C ATOM 34 CG1 VAL A 3 -1.073 -4.169 7.495 1.00 0.00 C ATOM 35 CG2 VAL A 3 0.798 -2.521 7.645 1.00 0.00 C ATOM 0 H VAL A 3 -0.400 -0.307 8.556 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.655 -1.867 6.371 1.00 0.00 H new ATOM 0 HB VAL A 3 -0.749 -2.798 9.123 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.429 -4.940 7.918 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.108 -4.369 7.772 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -0.980 -4.174 6.409 1.00 0.00 H new ATOM 0 HG21 VAL A 3 1.443 -3.292 8.065 1.00 0.00 H new ATOM 0 HG22 VAL A 3 0.889 -2.524 6.559 1.00 0.00 H new ATOM 0 HG23 VAL A 3 1.098 -1.547 8.032 1.00 0.00 H new ATOM 45 N GLU A 4 -3.046 -1.385 9.332 1.00 0.00 N ATOM 46 CA GLU A 4 -4.365 -1.443 10.028 1.00 0.00 C ATOM 47 C GLU A 4 -5.288 -0.348 9.486 1.00 0.00 C ATOM 48 O GLU A 4 -6.444 -0.266 9.848 1.00 0.00 O ATOM 49 CB GLU A 4 -4.155 -1.232 11.529 1.00 0.00 C ATOM 50 CG GLU A 4 -4.815 -2.376 12.301 1.00 0.00 C ATOM 51 CD GLU A 4 -4.390 -2.315 13.769 1.00 0.00 C ATOM 52 OE1 GLU A 4 -4.274 -1.217 14.288 1.00 0.00 O ATOM 53 OE2 GLU A 4 -4.187 -3.369 14.350 1.00 0.00 O ATOM 0 H GLU A 4 -2.278 -1.010 9.889 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.822 -2.417 9.853 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -3.090 -1.193 11.756 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -4.582 -0.277 11.836 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.900 -2.303 12.222 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -4.528 -3.334 11.868 1.00 0.00 H new ATOM 60 N GLN A 5 -4.787 0.491 8.621 1.00 0.00 N ATOM 61 CA GLN A 5 -5.642 1.575 8.063 1.00 0.00 C ATOM 62 C GLN A 5 -5.959 1.273 6.598 1.00 0.00 C ATOM 63 O GLN A 5 -6.982 1.673 6.078 1.00 0.00 O ATOM 64 CB GLN A 5 -4.898 2.909 8.158 1.00 0.00 C ATOM 65 CG GLN A 5 -5.792 4.033 7.634 1.00 0.00 C ATOM 66 CD GLN A 5 -4.997 5.339 7.589 1.00 0.00 C ATOM 67 OE1 GLN A 5 -4.284 5.661 8.518 1.00 0.00 O ATOM 68 NE2 GLN A 5 -5.093 6.110 6.540 1.00 0.00 N ATOM 0 H GLN A 5 -3.827 0.473 8.278 1.00 0.00 H new ATOM 0 HA GLN A 5 -6.571 1.634 8.631 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -4.616 3.107 9.192 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -3.975 2.865 7.579 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -6.160 3.785 6.639 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -6.664 4.148 8.277 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -5.692 5.838 5.761 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -4.569 6.984 6.500 1.00 0.00 H new ATOM 77 N CYS A 6 -5.088 0.570 5.927 1.00 0.00 N ATOM 78 CA CYS A 6 -5.339 0.245 4.495 1.00 0.00 C ATOM 79 C CYS A 6 -5.986 -1.137 4.390 1.00 0.00 C ATOM 80 O CYS A 6 -6.509 -1.512 3.358 1.00 0.00 O ATOM 81 CB CYS A 6 -4.011 0.243 3.735 1.00 0.00 C ATOM 82 SG CYS A 6 -4.225 1.092 2.151 1.00 0.00 S ATOM 0 H CYS A 6 -4.214 0.207 6.308 1.00 0.00 H new ATOM 0 HA CYS A 6 -6.006 0.992 4.064 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -3.241 0.739 4.325 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -3.676 -0.781 3.569 1.00 0.00 H new ATOM 87 N CYS A 7 -5.956 -1.901 5.449 1.00 0.00 N ATOM 88 CA CYS A 7 -6.570 -3.258 5.405 1.00 0.00 C ATOM 89 C CYS A 7 -8.079 -3.145 5.628 1.00 0.00 C ATOM 90 O CYS A 7 -8.866 -3.689 4.878 1.00 0.00 O ATOM 91 CB CYS A 7 -5.957 -4.131 6.502 1.00 0.00 C ATOM 92 SG CYS A 7 -6.849 -5.704 6.587 1.00 0.00 S ATOM 0 H CYS A 7 -5.533 -1.644 6.341 1.00 0.00 H new ATOM 0 HA CYS A 7 -6.380 -3.710 4.431 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -4.902 -4.309 6.293 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -6.010 -3.618 7.462 1.00 0.00 H new ATOM 97 N THR A 8 -8.488 -2.446 6.650 1.00 0.00 N ATOM 98 CA THR A 8 -9.948 -2.302 6.917 1.00 0.00 C ATOM 99 C THR A 8 -10.568 -1.379 5.868 1.00 0.00 C ATOM 100 O THR A 8 -10.133 -0.261 5.676 1.00 0.00 O ATOM 101 CB THR A 8 -10.158 -1.704 8.307 1.00 0.00 C ATOM 102 OG1 THR A 8 -11.490 -1.218 8.413 1.00 0.00 O ATOM 103 CG2 THR A 8 -9.175 -0.553 8.523 1.00 0.00 C ATOM 0 H THR A 8 -7.876 -1.968 7.312 1.00 0.00 H new ATOM 0 HA THR A 8 -10.423 -3.282 6.868 1.00 0.00 H new ATOM 0 HB THR A 8 -9.988 -2.470 9.063 1.00 0.00 H new ATOM 0 HG1 THR A 8 -11.629 -0.835 9.304 1.00 0.00 H new ATOM 0 HG21 THR A 8 -9.326 -0.127 9.515 1.00 0.00 H new ATOM 0 HG22 THR A 8 -8.154 -0.926 8.439 1.00 0.00 H new ATOM 0 HG23 THR A 8 -9.343 0.216 7.769 1.00 0.00 H new ATOM 111 N SER A 9 -11.583 -1.836 5.188 1.00 0.00 N ATOM 112 CA SER A 9 -12.230 -0.981 4.154 1.00 0.00 C ATOM 113 C SER A 9 -11.340 -0.917 2.911 1.00 0.00 C ATOM 114 O SER A 9 -10.128 -0.930 2.999 1.00 0.00 O ATOM 115 CB SER A 9 -12.431 0.429 4.711 1.00 0.00 C ATOM 116 OG SER A 9 -11.364 1.263 4.280 1.00 0.00 O ATOM 0 H SER A 9 -11.992 -2.763 5.304 1.00 0.00 H new ATOM 0 HA SER A 9 -13.197 -1.407 3.885 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.384 0.834 4.371 1.00 0.00 H new ATOM 0 HB3 SER A 9 -12.468 0.400 5.800 1.00 0.00 H new ATOM 0 HG SER A 9 -10.536 0.992 4.728 1.00 0.00 H new ATOM 122 N ILE A 10 -11.934 -0.847 1.751 1.00 0.00 N ATOM 123 CA ILE A 10 -11.125 -0.782 0.501 1.00 0.00 C ATOM 124 C ILE A 10 -10.338 0.530 0.472 1.00 0.00 C ATOM 125 O ILE A 10 -10.869 1.576 0.156 1.00 0.00 O ATOM 126 CB ILE A 10 -12.056 -0.849 -0.710 1.00 0.00 C ATOM 127 CG1 ILE A 10 -12.805 -2.183 -0.701 1.00 0.00 C ATOM 128 CG2 ILE A 10 -11.234 -0.733 -1.994 1.00 0.00 C ATOM 129 CD1 ILE A 10 -11.803 -3.332 -0.831 1.00 0.00 C ATOM 0 H ILE A 10 -12.945 -0.832 1.615 1.00 0.00 H new ATOM 0 HA ILE A 10 -10.430 -1.621 0.471 1.00 0.00 H new ATOM 0 HB ILE A 10 -12.772 -0.029 -0.664 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -13.375 -2.286 0.223 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -13.521 -2.216 -1.522 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -11.898 -0.781 -2.857 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -10.700 0.217 -1.999 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -10.517 -1.553 -2.042 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -12.337 -4.282 -0.825 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -11.253 -3.231 -1.767 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -11.105 -3.302 0.005 1.00 0.00 H new ATOM 141 N CYS A 11 -9.077 0.483 0.801 1.00 0.00 N ATOM 142 CA CYS A 11 -8.257 1.727 0.794 1.00 0.00 C ATOM 143 C CYS A 11 -7.582 1.889 -0.570 1.00 0.00 C ATOM 144 O CYS A 11 -8.110 1.488 -1.588 1.00 0.00 O ATOM 145 CB CYS A 11 -7.189 1.639 1.886 1.00 0.00 C ATOM 146 SG CYS A 11 -5.973 0.375 1.436 1.00 0.00 S ATOM 0 H CYS A 11 -8.578 -0.364 1.075 1.00 0.00 H new ATOM 0 HA CYS A 11 -8.900 2.586 0.983 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -6.698 2.604 2.009 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -7.650 1.392 2.842 1.00 0.00 H new ATOM 151 N SER A 12 -6.416 2.476 -0.598 1.00 0.00 N ATOM 152 CA SER A 12 -5.705 2.665 -1.892 1.00 0.00 C ATOM 153 C SER A 12 -4.223 2.931 -1.619 1.00 0.00 C ATOM 154 O SER A 12 -3.819 3.130 -0.490 1.00 0.00 O ATOM 155 CB SER A 12 -6.307 3.858 -2.635 1.00 0.00 C ATOM 156 OG SER A 12 -7.033 4.665 -1.716 1.00 0.00 O ATOM 0 H SER A 12 -5.925 2.833 0.222 1.00 0.00 H new ATOM 0 HA SER A 12 -5.810 1.768 -2.502 1.00 0.00 H new ATOM 0 HB2 SER A 12 -5.518 4.444 -3.107 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.965 3.511 -3.431 1.00 0.00 H new ATOM 0 HG SER A 12 -7.419 5.432 -2.188 1.00 0.00 H new ATOM 162 N LEU A 13 -3.410 2.942 -2.640 1.00 0.00 N ATOM 163 CA LEU A 13 -1.957 3.201 -2.425 1.00 0.00 C ATOM 164 C LEU A 13 -1.744 4.687 -2.131 1.00 0.00 C ATOM 165 O LEU A 13 -0.637 5.131 -1.903 1.00 0.00 O ATOM 166 CB LEU A 13 -1.176 2.812 -3.681 1.00 0.00 C ATOM 167 CG LEU A 13 -0.792 1.334 -3.602 1.00 0.00 C ATOM 168 CD1 LEU A 13 -1.402 0.584 -4.787 1.00 0.00 C ATOM 169 CD2 LEU A 13 0.732 1.201 -3.640 1.00 0.00 C ATOM 0 H LEU A 13 -3.687 2.784 -3.609 1.00 0.00 H new ATOM 0 HA LEU A 13 -1.603 2.608 -1.581 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -1.780 2.995 -4.570 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -0.281 3.427 -3.771 1.00 0.00 H new ATOM 0 HG LEU A 13 -1.170 0.909 -2.672 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -1.128 -0.470 -4.731 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -2.487 0.679 -4.758 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -1.026 1.007 -5.718 1.00 0.00 H new ATOM 0 HD21 LEU A 13 1.007 0.148 -3.584 1.00 0.00 H new ATOM 0 HD22 LEU A 13 1.111 1.626 -4.569 1.00 0.00 H new ATOM 0 HD23 LEU A 13 1.165 1.735 -2.794 1.00 0.00 H new ATOM 181 N TYR A 14 -2.795 5.461 -2.129 1.00 0.00 N ATOM 182 CA TYR A 14 -2.648 6.913 -1.844 1.00 0.00 C ATOM 183 C TYR A 14 -2.332 7.108 -0.358 1.00 0.00 C ATOM 184 O TYR A 14 -2.087 8.211 0.093 1.00 0.00 O ATOM 185 CB TYR A 14 -3.953 7.632 -2.191 1.00 0.00 C ATOM 186 CG TYR A 14 -3.671 9.091 -2.461 1.00 0.00 C ATOM 187 CD1 TYR A 14 -2.801 9.457 -3.497 1.00 0.00 C ATOM 188 CD2 TYR A 14 -4.278 10.078 -1.675 1.00 0.00 C ATOM 189 CE1 TYR A 14 -2.542 10.810 -3.745 1.00 0.00 C ATOM 190 CE2 TYR A 14 -4.018 11.430 -1.924 1.00 0.00 C ATOM 191 CZ TYR A 14 -3.151 11.797 -2.959 1.00 0.00 C ATOM 192 OH TYR A 14 -2.893 13.131 -3.205 1.00 0.00 O ATOM 0 H TYR A 14 -3.748 5.149 -2.313 1.00 0.00 H new ATOM 0 HA TYR A 14 -1.837 7.325 -2.444 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -4.412 7.172 -3.066 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -4.663 7.534 -1.370 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.331 8.696 -4.103 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -4.947 9.795 -0.876 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.872 11.093 -4.543 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -4.487 12.191 -1.317 1.00 0.00 H new ATOM 0 HH TYR A 14 -3.396 13.684 -2.571 1.00 0.00 H new ATOM 202 N GLN A 15 -2.339 6.048 0.407 1.00 0.00 N ATOM 203 CA GLN A 15 -2.041 6.177 1.862 1.00 0.00 C ATOM 204 C GLN A 15 -0.547 5.953 2.104 1.00 0.00 C ATOM 205 O GLN A 15 0.083 6.676 2.850 1.00 0.00 O ATOM 206 CB GLN A 15 -2.842 5.133 2.643 1.00 0.00 C ATOM 207 CG GLN A 15 -3.920 5.834 3.471 1.00 0.00 C ATOM 208 CD GLN A 15 -5.119 6.155 2.577 1.00 0.00 C ATOM 209 OE1 GLN A 15 -4.972 6.316 1.382 1.00 0.00 O ATOM 210 NE2 GLN A 15 -6.305 6.256 3.109 1.00 0.00 N ATOM 0 H GLN A 15 -2.538 5.100 0.087 1.00 0.00 H new ATOM 0 HA GLN A 15 -2.317 7.176 2.198 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -3.301 4.422 1.956 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -2.180 4.564 3.295 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -4.230 5.196 4.299 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -3.521 6.750 3.906 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -6.427 6.121 4.113 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -7.111 6.470 2.522 1.00 0.00 H new ATOM 219 N LEU A 16 0.026 4.957 1.486 1.00 0.00 N ATOM 220 CA LEU A 16 1.480 4.700 1.699 1.00 0.00 C ATOM 221 C LEU A 16 2.309 5.365 0.599 1.00 0.00 C ATOM 222 O LEU A 16 3.518 5.241 0.565 1.00 0.00 O ATOM 223 CB LEU A 16 1.779 3.190 1.746 1.00 0.00 C ATOM 224 CG LEU A 16 1.063 2.423 0.624 1.00 0.00 C ATOM 225 CD1 LEU A 16 -0.376 2.122 1.044 1.00 0.00 C ATOM 226 CD2 LEU A 16 1.065 3.240 -0.673 1.00 0.00 C ATOM 0 H LEU A 16 -0.444 4.315 0.848 1.00 0.00 H new ATOM 0 HA LEU A 16 1.756 5.132 2.661 1.00 0.00 H new ATOM 0 HB2 LEU A 16 2.854 3.031 1.664 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.471 2.790 2.712 1.00 0.00 H new ATOM 0 HG LEU A 16 1.593 1.488 0.446 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -0.882 1.578 0.246 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -0.371 1.516 1.950 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -0.902 3.057 1.235 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.553 2.681 -1.456 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.550 4.186 -0.508 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.093 3.435 -0.979 1.00 0.00 H new ATOM 238 N GLU A 17 1.683 6.078 -0.295 1.00 0.00 N ATOM 239 CA GLU A 17 2.461 6.749 -1.370 1.00 0.00 C ATOM 240 C GLU A 17 3.491 7.668 -0.720 1.00 0.00 C ATOM 241 O GLU A 17 4.495 8.015 -1.310 1.00 0.00 O ATOM 242 CB GLU A 17 1.519 7.566 -2.253 1.00 0.00 C ATOM 243 CG GLU A 17 1.216 6.775 -3.523 1.00 0.00 C ATOM 244 CD GLU A 17 0.192 7.536 -4.368 1.00 0.00 C ATOM 245 OE1 GLU A 17 0.341 8.739 -4.503 1.00 0.00 O ATOM 246 OE2 GLU A 17 -0.724 6.901 -4.865 1.00 0.00 O ATOM 0 H GLU A 17 0.674 6.224 -0.327 1.00 0.00 H new ATOM 0 HA GLU A 17 2.964 6.006 -1.989 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.596 7.785 -1.717 1.00 0.00 H new ATOM 0 HB3 GLU A 17 1.975 8.523 -2.506 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.131 6.620 -4.094 1.00 0.00 H new ATOM 0 HG3 GLU A 17 0.830 5.789 -3.266 1.00 0.00 H new ATOM 253 N ASN A 18 3.254 8.048 0.506 1.00 0.00 N ATOM 254 CA ASN A 18 4.219 8.927 1.218 1.00 0.00 C ATOM 255 C ASN A 18 5.154 8.047 2.048 1.00 0.00 C ATOM 256 O ASN A 18 6.304 8.374 2.269 1.00 0.00 O ATOM 257 CB ASN A 18 3.461 9.886 2.140 1.00 0.00 C ATOM 258 CG ASN A 18 3.946 11.316 1.901 1.00 0.00 C ATOM 259 OD1 ASN A 18 4.516 11.613 0.870 1.00 0.00 O ATOM 260 ND2 ASN A 18 3.744 12.223 2.818 1.00 0.00 N ATOM 0 H ASN A 18 2.429 7.785 1.046 1.00 0.00 H new ATOM 0 HA ASN A 18 4.794 9.510 0.499 1.00 0.00 H new ATOM 0 HB2 ASN A 18 2.390 9.818 1.951 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.619 9.607 3.182 1.00 0.00 H new ATOM 0 HD21 ASN A 18 4.065 13.180 2.668 1.00 0.00 H new ATOM 0 HD22 ASN A 18 3.266 11.975 3.684 1.00 0.00 H new ATOM 267 N TYR A 19 4.668 6.920 2.498 1.00 0.00 N ATOM 268 CA TYR A 19 5.521 6.003 3.303 1.00 0.00 C ATOM 269 C TYR A 19 6.755 5.629 2.481 1.00 0.00 C ATOM 270 O TYR A 19 7.831 5.425 3.008 1.00 0.00 O ATOM 271 CB TYR A 19 4.731 4.737 3.642 1.00 0.00 C ATOM 272 CG TYR A 19 4.186 4.838 5.047 1.00 0.00 C ATOM 273 CD1 TYR A 19 5.027 4.606 6.144 1.00 0.00 C ATOM 274 CD2 TYR A 19 2.841 5.165 5.255 1.00 0.00 C ATOM 275 CE1 TYR A 19 4.521 4.701 7.446 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.335 5.260 6.557 1.00 0.00 C ATOM 277 CZ TYR A 19 3.175 5.028 7.653 1.00 0.00 C ATOM 278 OH TYR A 19 2.677 5.122 8.937 1.00 0.00 O ATOM 0 H TYR A 19 3.714 6.596 2.341 1.00 0.00 H new ATOM 0 HA TYR A 19 5.825 6.495 4.227 1.00 0.00 H new ATOM 0 HB2 TYR A 19 3.913 4.606 2.933 1.00 0.00 H new ATOM 0 HB3 TYR A 19 5.373 3.861 3.553 1.00 0.00 H new ATOM 0 HD1 TYR A 19 6.065 4.354 5.985 1.00 0.00 H new ATOM 0 HD2 TYR A 19 2.193 5.344 4.410 1.00 0.00 H new ATOM 0 HE1 TYR A 19 5.169 4.522 8.291 1.00 0.00 H new ATOM 0 HE2 TYR A 19 1.297 5.512 6.716 1.00 0.00 H new ATOM 0 HH TYR A 19 1.727 5.358 8.903 1.00 0.00 H new ATOM 288 N CYS A 20 6.605 5.544 1.187 1.00 0.00 N ATOM 289 CA CYS A 20 7.761 5.191 0.317 1.00 0.00 C ATOM 290 C CYS A 20 8.777 6.339 0.341 1.00 0.00 C ATOM 291 O CYS A 20 8.429 7.484 0.541 1.00 0.00 O ATOM 292 CB CYS A 20 7.259 4.953 -1.114 1.00 0.00 C ATOM 293 SG CYS A 20 8.639 5.044 -2.288 1.00 0.00 S ATOM 0 H CYS A 20 5.727 5.705 0.694 1.00 0.00 H new ATOM 0 HA CYS A 20 8.243 4.283 0.680 1.00 0.00 H new ATOM 0 HB2 CYS A 20 6.779 3.976 -1.181 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.505 5.697 -1.371 1.00 0.00 H new ATOM 298 N ASN A 21 10.030 6.035 0.138 1.00 0.00 N ATOM 299 CA ASN A 21 11.068 7.106 0.147 1.00 0.00 C ATOM 300 C ASN A 21 11.395 7.510 -1.292 1.00 0.00 C ATOM 301 O ASN A 21 12.549 7.392 -1.672 1.00 0.00 O ATOM 302 CB ASN A 21 12.333 6.582 0.828 1.00 0.00 C ATOM 303 CG ASN A 21 12.058 6.359 2.317 1.00 0.00 C ATOM 304 OD1 ASN A 21 11.306 7.096 2.924 1.00 0.00 O ATOM 305 ND2 ASN A 21 12.639 5.367 2.935 1.00 0.00 N ATOM 0 H ASN A 21 10.380 5.092 -0.034 1.00 0.00 H new ATOM 0 HA ASN A 21 10.693 7.972 0.692 1.00 0.00 H new ATOM 0 HB2 ASN A 21 12.649 5.649 0.362 1.00 0.00 H new ATOM 0 HB3 ASN A 21 13.148 7.294 0.701 1.00 0.00 H new ATOM 0 HD21 ASN A 21 12.462 5.210 3.927 1.00 0.00 H new ATOM 0 HD22 ASN A 21 13.270 4.748 2.426 1.00 0.00 H new ATOM 377 N HIS B 5 -7.883 -4.394 -0.770 1.00 0.00 N ATOM 378 CA HIS B 5 -7.813 -4.548 0.710 1.00 0.00 C ATOM 379 C HIS B 5 -6.457 -5.145 1.097 1.00 0.00 C ATOM 380 O HIS B 5 -6.333 -6.332 1.329 1.00 0.00 O ATOM 381 CB HIS B 5 -8.933 -5.480 1.182 1.00 0.00 C ATOM 382 CG HIS B 5 -8.806 -6.810 0.490 1.00 0.00 C ATOM 383 ND1 HIS B 5 -7.968 -7.251 -0.504 1.00 0.00 N flip ATOM 384 CD2 HIS B 5 -9.616 -7.889 0.808 1.00 0.00 C flip ATOM 385 CE1 HIS B 5 -8.251 -8.582 -0.799 1.00 0.00 C flip ATOM 386 NE2 HIS B 5 -9.252 -8.917 0.020 1.00 0.00 N flip ATOM 0 HA HIS B 5 -7.930 -3.572 1.182 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -8.878 -5.614 2.262 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -9.905 -5.037 0.965 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -7.248 -6.689 -0.957 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -10.398 -7.902 1.553 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -7.766 -9.209 -1.532 1.00 0.00 H new ATOM 394 N LEU B 6 -5.439 -4.332 1.169 1.00 0.00 N ATOM 395 CA LEU B 6 -4.095 -4.854 1.540 1.00 0.00 C ATOM 396 C LEU B 6 -4.109 -5.322 2.998 1.00 0.00 C ATOM 397 O LEU B 6 -4.531 -4.606 3.886 1.00 0.00 O ATOM 398 CB LEU B 6 -3.050 -3.747 1.374 1.00 0.00 C ATOM 399 CG LEU B 6 -3.272 -3.028 0.043 1.00 0.00 C ATOM 400 CD1 LEU B 6 -3.882 -1.649 0.305 1.00 0.00 C ATOM 401 CD2 LEU B 6 -1.931 -2.861 -0.674 1.00 0.00 C ATOM 0 H LEU B 6 -5.481 -3.329 0.987 1.00 0.00 H new ATOM 0 HA LEU B 6 -3.844 -5.693 0.891 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -3.123 -3.038 2.199 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -2.047 -4.172 1.406 1.00 0.00 H new ATOM 0 HG LEU B 6 -3.949 -3.614 -0.579 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -4.041 -1.135 -0.643 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -4.836 -1.765 0.819 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -3.204 -1.063 0.926 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -2.087 -2.349 -1.623 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -1.256 -2.274 -0.051 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -1.493 -3.842 -0.859 1.00 0.00 H new ATOM 413 N CYS B 7 -3.650 -6.517 3.252 1.00 0.00 N ATOM 414 CA CYS B 7 -3.634 -7.029 4.650 1.00 0.00 C ATOM 415 C CYS B 7 -2.621 -8.170 4.761 1.00 0.00 C ATOM 416 O CYS B 7 -2.948 -9.325 4.571 1.00 0.00 O ATOM 417 CB CYS B 7 -5.024 -7.541 5.025 1.00 0.00 C ATOM 418 SG CYS B 7 -5.390 -7.092 6.740 1.00 0.00 S ATOM 0 H CYS B 7 -3.285 -7.161 2.550 1.00 0.00 H new ATOM 0 HA CYS B 7 -3.352 -6.224 5.328 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -5.773 -7.114 4.358 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -5.070 -8.623 4.903 1.00 0.00 H new ATOM 423 N GLY B 8 -1.392 -7.856 5.067 1.00 0.00 N ATOM 424 CA GLY B 8 -0.359 -8.923 5.187 1.00 0.00 C ATOM 425 C GLY B 8 0.118 -9.337 3.794 1.00 0.00 C ATOM 426 O GLY B 8 -0.586 -10.007 3.065 1.00 0.00 O ATOM 0 H GLY B 8 -1.059 -6.907 5.239 1.00 0.00 H new ATOM 0 HA2 GLY B 8 0.483 -8.563 5.778 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -0.771 -9.785 5.712 1.00 0.00 H new ATOM 430 N SER B 9 1.310 -8.945 3.425 1.00 0.00 N ATOM 431 CA SER B 9 1.848 -9.314 2.082 1.00 0.00 C ATOM 432 C SER B 9 1.275 -8.376 1.015 1.00 0.00 C ATOM 433 O SER B 9 1.974 -7.546 0.470 1.00 0.00 O ATOM 434 CB SER B 9 1.467 -10.759 1.753 1.00 0.00 C ATOM 435 OG SER B 9 2.499 -11.350 0.976 1.00 0.00 O ATOM 0 H SER B 9 1.937 -8.382 4.000 1.00 0.00 H new ATOM 0 HA SER B 9 2.934 -9.220 2.095 1.00 0.00 H new ATOM 0 HB2 SER B 9 1.317 -11.326 2.672 1.00 0.00 H new ATOM 0 HB3 SER B 9 0.524 -10.783 1.206 1.00 0.00 H new ATOM 0 HG SER B 9 2.260 -12.276 0.765 1.00 0.00 H new ATOM 441 N GLU B 10 0.013 -8.505 0.707 1.00 0.00 N ATOM 442 CA GLU B 10 -0.596 -7.621 -0.333 1.00 0.00 C ATOM 443 C GLU B 10 -0.115 -6.184 -0.122 1.00 0.00 C ATOM 444 O GLU B 10 0.161 -5.470 -1.066 1.00 0.00 O ATOM 445 CB GLU B 10 -2.136 -7.641 -0.263 1.00 0.00 C ATOM 446 CG GLU B 10 -2.646 -8.577 0.837 1.00 0.00 C ATOM 447 CD GLU B 10 -2.522 -10.029 0.370 1.00 0.00 C ATOM 448 OE1 GLU B 10 -2.972 -10.320 -0.726 1.00 0.00 O ATOM 449 OE2 GLU B 10 -1.978 -10.827 1.117 1.00 0.00 O ATOM 0 H GLU B 10 -0.623 -9.182 1.128 1.00 0.00 H new ATOM 0 HA GLU B 10 -0.288 -7.993 -1.310 1.00 0.00 H new ATOM 0 HB2 GLU B 10 -2.504 -6.631 -0.080 1.00 0.00 H new ATOM 0 HB3 GLU B 10 -2.539 -7.958 -1.225 1.00 0.00 H new ATOM 0 HG2 GLU B 10 -2.072 -8.428 1.751 1.00 0.00 H new ATOM 0 HG3 GLU B 10 -3.685 -8.347 1.072 1.00 0.00 H new ATOM 456 N LEU B 11 -0.014 -5.753 1.104 1.00 0.00 N ATOM 457 CA LEU B 11 0.447 -4.360 1.367 1.00 0.00 C ATOM 458 C LEU B 11 1.870 -4.184 0.831 1.00 0.00 C ATOM 459 O LEU B 11 2.180 -3.212 0.171 1.00 0.00 O ATOM 460 CB LEU B 11 0.428 -4.096 2.870 1.00 0.00 C ATOM 461 CG LEU B 11 -0.336 -2.803 3.159 1.00 0.00 C ATOM 462 CD1 LEU B 11 -0.175 -2.437 4.635 1.00 0.00 C ATOM 463 CD2 LEU B 11 0.224 -1.673 2.291 1.00 0.00 C ATOM 0 H LEU B 11 -0.230 -6.304 1.935 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.216 -3.654 0.867 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.042 -4.931 3.389 1.00 0.00 H new ATOM 0 HB3 LEU B 11 1.447 -4.019 3.248 1.00 0.00 H new ATOM 0 HG LEU B 11 -1.392 -2.947 2.931 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -0.719 -1.516 4.843 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -0.573 -3.241 5.255 1.00 0.00 H new ATOM 0 HD13 LEU B 11 0.882 -2.293 4.861 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -0.321 -0.752 2.497 1.00 0.00 H new ATOM 0 HD22 LEU B 11 1.280 -1.529 2.518 1.00 0.00 H new ATOM 0 HD23 LEU B 11 0.112 -1.933 1.238 1.00 0.00 H new ATOM 475 N VAL B 12 2.737 -5.117 1.112 1.00 0.00 N ATOM 476 CA VAL B 12 4.141 -5.008 0.620 1.00 0.00 C ATOM 477 C VAL B 12 4.152 -5.087 -0.910 1.00 0.00 C ATOM 478 O VAL B 12 5.059 -4.605 -1.561 1.00 0.00 O ATOM 479 CB VAL B 12 4.984 -6.138 1.250 1.00 0.00 C ATOM 480 CG1 VAL B 12 5.578 -7.068 0.182 1.00 0.00 C ATOM 481 CG2 VAL B 12 6.128 -5.512 2.046 1.00 0.00 C ATOM 0 H VAL B 12 2.534 -5.952 1.662 1.00 0.00 H new ATOM 0 HA VAL B 12 4.575 -4.051 0.911 1.00 0.00 H new ATOM 0 HB VAL B 12 4.333 -6.730 1.893 1.00 0.00 H new ATOM 0 HG11 VAL B 12 6.164 -7.850 0.665 1.00 0.00 H new ATOM 0 HG12 VAL B 12 4.772 -7.523 -0.394 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.220 -6.493 -0.485 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.732 -6.300 2.497 1.00 0.00 H new ATOM 0 HG22 VAL B 12 6.750 -4.914 1.380 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.719 -4.875 2.830 1.00 0.00 H new ATOM 491 N GLU B 13 3.154 -5.693 -1.489 1.00 0.00 N ATOM 492 CA GLU B 13 3.116 -5.800 -2.972 1.00 0.00 C ATOM 493 C GLU B 13 2.770 -4.433 -3.563 1.00 0.00 C ATOM 494 O GLU B 13 3.379 -3.984 -4.515 1.00 0.00 O ATOM 495 CB GLU B 13 2.060 -6.825 -3.384 1.00 0.00 C ATOM 496 CG GLU B 13 2.508 -8.222 -2.948 1.00 0.00 C ATOM 497 CD GLU B 13 1.890 -9.271 -3.875 1.00 0.00 C ATOM 498 OE1 GLU B 13 0.775 -9.687 -3.605 1.00 0.00 O ATOM 499 OE2 GLU B 13 2.541 -9.641 -4.837 1.00 0.00 O ATOM 0 H GLU B 13 2.366 -6.117 -1.001 1.00 0.00 H new ATOM 0 HA GLU B 13 4.089 -6.122 -3.344 1.00 0.00 H new ATOM 0 HB2 GLU B 13 1.102 -6.580 -2.927 1.00 0.00 H new ATOM 0 HB3 GLU B 13 1.914 -6.799 -4.464 1.00 0.00 H new ATOM 0 HG2 GLU B 13 3.595 -8.292 -2.977 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.204 -8.408 -1.918 1.00 0.00 H new ATOM 506 N ALA B 14 1.800 -3.765 -3.003 1.00 0.00 N ATOM 507 CA ALA B 14 1.424 -2.425 -3.528 1.00 0.00 C ATOM 508 C ALA B 14 2.601 -1.469 -3.338 1.00 0.00 C ATOM 509 O ALA B 14 2.899 -0.656 -4.189 1.00 0.00 O ATOM 510 CB ALA B 14 0.209 -1.897 -2.763 1.00 0.00 C ATOM 0 H ALA B 14 1.253 -4.089 -2.206 1.00 0.00 H new ATOM 0 HA ALA B 14 1.176 -2.501 -4.587 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -0.065 -0.915 -3.149 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -0.628 -2.584 -2.891 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.453 -1.815 -1.704 1.00 0.00 H new ATOM 516 N LEU B 15 3.274 -1.565 -2.223 1.00 0.00 N ATOM 517 CA LEU B 15 4.436 -0.666 -1.973 1.00 0.00 C ATOM 518 C LEU B 15 5.618 -1.107 -2.839 1.00 0.00 C ATOM 519 O LEU B 15 6.477 -0.320 -3.180 1.00 0.00 O ATOM 520 CB LEU B 15 4.830 -0.741 -0.496 1.00 0.00 C ATOM 521 CG LEU B 15 3.749 -0.074 0.356 1.00 0.00 C ATOM 522 CD1 LEU B 15 3.679 -0.759 1.721 1.00 0.00 C ATOM 523 CD2 LEU B 15 4.094 1.405 0.545 1.00 0.00 C ATOM 0 H LEU B 15 3.069 -2.227 -1.475 1.00 0.00 H new ATOM 0 HA LEU B 15 4.163 0.359 -2.225 1.00 0.00 H new ATOM 0 HB2 LEU B 15 4.955 -1.781 -0.195 1.00 0.00 H new ATOM 0 HB3 LEU B 15 5.788 -0.246 -0.339 1.00 0.00 H new ATOM 0 HG LEU B 15 2.784 -0.164 -0.144 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.909 -0.283 2.328 1.00 0.00 H new ATOM 0 HD12 LEU B 15 3.436 -1.813 1.587 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.643 -0.670 2.223 1.00 0.00 H new ATOM 0 HD21 LEU B 15 3.325 1.883 1.152 1.00 0.00 H new ATOM 0 HD22 LEU B 15 5.058 1.493 1.046 1.00 0.00 H new ATOM 0 HD23 LEU B 15 4.145 1.894 -0.428 1.00 0.00 H new ATOM 535 N GLU B 16 5.669 -2.361 -3.199 1.00 0.00 N ATOM 536 CA GLU B 16 6.797 -2.846 -4.041 1.00 0.00 C ATOM 537 C GLU B 16 6.868 -2.013 -5.323 1.00 0.00 C ATOM 538 O GLU B 16 7.932 -1.627 -5.767 1.00 0.00 O ATOM 539 CB GLU B 16 6.576 -4.318 -4.399 1.00 0.00 C ATOM 540 CG GLU B 16 7.795 -4.847 -5.156 1.00 0.00 C ATOM 541 CD GLU B 16 7.370 -5.992 -6.076 1.00 0.00 C ATOM 542 OE1 GLU B 16 6.237 -6.429 -5.961 1.00 0.00 O ATOM 543 OE2 GLU B 16 8.185 -6.411 -6.881 1.00 0.00 O ATOM 0 H GLU B 16 4.979 -3.069 -2.946 1.00 0.00 H new ATOM 0 HA GLU B 16 7.731 -2.746 -3.489 1.00 0.00 H new ATOM 0 HB2 GLU B 16 6.415 -4.903 -3.494 1.00 0.00 H new ATOM 0 HB3 GLU B 16 5.680 -4.424 -5.011 1.00 0.00 H new ATOM 0 HG2 GLU B 16 8.248 -4.046 -5.741 1.00 0.00 H new ATOM 0 HG3 GLU B 16 8.551 -5.194 -4.451 1.00 0.00 H new ATOM 550 N LEU B 17 5.743 -1.727 -5.920 1.00 0.00 N ATOM 551 CA LEU B 17 5.746 -0.914 -7.169 1.00 0.00 C ATOM 552 C LEU B 17 5.617 0.563 -6.806 1.00 0.00 C ATOM 553 O LEU B 17 6.102 1.430 -7.504 1.00 0.00 O ATOM 554 CB LEU B 17 4.564 -1.320 -8.050 1.00 0.00 C ATOM 555 CG LEU B 17 3.254 -0.941 -7.358 1.00 0.00 C ATOM 556 CD1 LEU B 17 2.705 0.348 -7.971 1.00 0.00 C ATOM 557 CD2 LEU B 17 2.236 -2.068 -7.548 1.00 0.00 C ATOM 0 H LEU B 17 4.822 -2.021 -5.596 1.00 0.00 H new ATOM 0 HA LEU B 17 6.677 -1.084 -7.710 1.00 0.00 H new ATOM 0 HB2 LEU B 17 4.632 -0.824 -9.018 1.00 0.00 H new ATOM 0 HB3 LEU B 17 4.590 -2.393 -8.239 1.00 0.00 H new ATOM 0 HG LEU B 17 3.436 -0.787 -6.294 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.771 0.617 -7.477 1.00 0.00 H new ATOM 0 HD12 LEU B 17 3.430 1.151 -7.839 1.00 0.00 H new ATOM 0 HD13 LEU B 17 2.522 0.196 -9.035 1.00 0.00 H new ATOM 0 HD21 LEU B 17 1.301 -1.801 -7.056 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.055 -2.220 -8.612 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.626 -2.988 -7.112 1.00 0.00 H new ATOM 569 N VAL B 18 4.964 0.855 -5.717 1.00 0.00 N ATOM 570 CA VAL B 18 4.800 2.274 -5.312 1.00 0.00 C ATOM 571 C VAL B 18 6.163 2.853 -4.915 1.00 0.00 C ATOM 572 O VAL B 18 6.344 4.052 -4.855 1.00 0.00 O ATOM 573 CB VAL B 18 3.789 2.358 -4.146 1.00 0.00 C ATOM 574 CG1 VAL B 18 4.435 2.936 -2.878 1.00 0.00 C ATOM 575 CG2 VAL B 18 2.632 3.265 -4.562 1.00 0.00 C ATOM 0 H VAL B 18 4.538 0.171 -5.091 1.00 0.00 H new ATOM 0 HA VAL B 18 4.412 2.862 -6.144 1.00 0.00 H new ATOM 0 HB VAL B 18 3.439 1.350 -3.924 1.00 0.00 H new ATOM 0 HG11 VAL B 18 3.694 2.980 -2.080 1.00 0.00 H new ATOM 0 HG12 VAL B 18 5.264 2.299 -2.569 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.806 3.940 -3.084 1.00 0.00 H new ATOM 0 HG21 VAL B 18 1.911 3.332 -3.747 1.00 0.00 H new ATOM 0 HG22 VAL B 18 3.014 4.260 -4.792 1.00 0.00 H new ATOM 0 HG23 VAL B 18 2.144 2.851 -5.444 1.00 0.00 H new ATOM 585 N CYS B 19 7.119 2.010 -4.644 1.00 0.00 N ATOM 586 CA CYS B 19 8.461 2.517 -4.251 1.00 0.00 C ATOM 587 C CYS B 19 9.515 1.974 -5.217 1.00 0.00 C ATOM 588 O CYS B 19 10.699 2.197 -5.050 1.00 0.00 O ATOM 589 CB CYS B 19 8.782 2.059 -2.826 1.00 0.00 C ATOM 590 SG CYS B 19 9.699 3.356 -1.955 1.00 0.00 S ATOM 0 H CYS B 19 7.029 0.995 -4.678 1.00 0.00 H new ATOM 0 HA CYS B 19 8.465 3.606 -4.289 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.860 1.831 -2.291 1.00 0.00 H new ATOM 0 HB3 CYS B 19 9.370 1.141 -2.853 1.00 0.00 H new ATOM 595 N GLY B 20 9.098 1.263 -6.230 1.00 0.00 N ATOM 596 CA GLY B 20 10.078 0.710 -7.205 1.00 0.00 C ATOM 597 C GLY B 20 10.910 -0.382 -6.534 1.00 0.00 C ATOM 598 O GLY B 20 10.384 -1.283 -5.911 1.00 0.00 O ATOM 0 H GLY B 20 8.121 1.042 -6.423 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.555 0.302 -8.070 1.00 0.00 H new ATOM 0 HA3 GLY B 20 10.729 1.504 -7.571 1.00 0.00 H new ATOM 602 N GLU B 21 12.205 -0.312 -6.662 1.00 0.00 N ATOM 603 CA GLU B 21 13.076 -1.346 -6.038 1.00 0.00 C ATOM 604 C GLU B 21 13.968 -0.695 -4.979 1.00 0.00 C ATOM 605 O GLU B 21 14.936 -1.273 -4.527 1.00 0.00 O ATOM 606 CB GLU B 21 13.955 -1.981 -7.114 1.00 0.00 C ATOM 607 CG GLU B 21 14.772 -0.888 -7.808 1.00 0.00 C ATOM 608 CD GLU B 21 14.356 -0.796 -9.278 1.00 0.00 C ATOM 609 OE1 GLU B 21 14.702 -1.693 -10.029 1.00 0.00 O ATOM 610 OE2 GLU B 21 13.701 0.171 -9.629 1.00 0.00 O ATOM 0 H GLU B 21 12.699 0.419 -7.173 1.00 0.00 H new ATOM 0 HA GLU B 21 12.454 -2.110 -5.570 1.00 0.00 H new ATOM 0 HB2 GLU B 21 14.620 -2.720 -6.667 1.00 0.00 H new ATOM 0 HB3 GLU B 21 13.337 -2.507 -7.842 1.00 0.00 H new ATOM 0 HG2 GLU B 21 14.612 0.070 -7.313 1.00 0.00 H new ATOM 0 HG3 GLU B 21 15.836 -1.112 -7.733 1.00 0.00 H new ATOM 617 N ARG B 22 13.650 0.506 -4.580 1.00 0.00 N ATOM 618 CA ARG B 22 14.483 1.192 -3.555 1.00 0.00 C ATOM 619 C ARG B 22 14.004 0.793 -2.158 1.00 0.00 C ATOM 620 O ARG B 22 14.672 1.029 -1.171 1.00 0.00 O ATOM 621 CB ARG B 22 14.352 2.705 -3.725 1.00 0.00 C ATOM 622 CG ARG B 22 14.672 3.086 -5.172 1.00 0.00 C ATOM 623 CD ARG B 22 16.179 3.293 -5.319 1.00 0.00 C ATOM 624 NE ARG B 22 16.512 4.738 -5.111 1.00 0.00 N ATOM 625 CZ ARG B 22 15.903 5.679 -5.785 1.00 0.00 C ATOM 626 NH1 ARG B 22 15.114 5.378 -6.782 1.00 0.00 N ATOM 627 NH2 ARG B 22 16.126 6.931 -5.491 1.00 0.00 N ATOM 0 H ARG B 22 12.850 1.040 -4.920 1.00 0.00 H new ATOM 0 HA ARG B 22 15.526 0.900 -3.678 1.00 0.00 H new ATOM 0 HB2 ARG B 22 13.342 3.024 -3.469 1.00 0.00 H new ATOM 0 HB3 ARG B 22 15.031 3.218 -3.044 1.00 0.00 H new ATOM 0 HG2 ARG B 22 14.333 2.302 -5.850 1.00 0.00 H new ATOM 0 HG3 ARG B 22 14.140 3.997 -5.446 1.00 0.00 H new ATOM 0 HD2 ARG B 22 16.713 2.679 -4.594 1.00 0.00 H new ATOM 0 HD3 ARG B 22 16.505 2.973 -6.309 1.00 0.00 H new ATOM 0 HE ARG B 22 17.228 4.993 -4.431 1.00 0.00 H new ATOM 0 HH11 ARG B 22 14.969 4.402 -7.041 1.00 0.00 H new ATOM 0 HH12 ARG B 22 14.643 6.119 -7.302 1.00 0.00 H new ATOM 0 HH21 ARG B 22 16.772 7.171 -4.739 1.00 0.00 H new ATOM 0 HH22 ARG B 22 15.654 7.669 -6.013 1.00 0.00 H new ATOM 641 N GLY B 23 12.850 0.191 -2.066 1.00 0.00 N ATOM 642 CA GLY B 23 12.330 -0.221 -0.731 1.00 0.00 C ATOM 643 C GLY B 23 11.585 0.948 -0.087 1.00 0.00 C ATOM 644 O GLY B 23 11.810 2.097 -0.416 1.00 0.00 O ATOM 0 H GLY B 23 12.245 -0.033 -2.856 1.00 0.00 H new ATOM 0 HA2 GLY B 23 11.662 -1.076 -0.838 1.00 0.00 H new ATOM 0 HA3 GLY B 23 13.153 -0.537 -0.091 1.00 0.00 H new ATOM 648 N PHE B 24 10.701 0.668 0.830 1.00 0.00 N ATOM 649 CA PHE B 24 9.945 1.765 1.497 1.00 0.00 C ATOM 650 C PHE B 24 10.071 1.616 3.015 1.00 0.00 C ATOM 651 O PHE B 24 11.076 1.971 3.599 1.00 0.00 O ATOM 652 CB PHE B 24 8.468 1.715 1.070 1.00 0.00 C ATOM 653 CG PHE B 24 8.093 0.311 0.662 1.00 0.00 C ATOM 654 CD1 PHE B 24 8.581 -0.201 -0.540 1.00 0.00 C ATOM 655 CD2 PHE B 24 7.262 -0.473 1.473 1.00 0.00 C ATOM 656 CE1 PHE B 24 8.245 -1.500 -0.939 1.00 0.00 C ATOM 657 CE2 PHE B 24 6.924 -1.773 1.076 1.00 0.00 C ATOM 658 CZ PHE B 24 7.415 -2.286 -0.131 1.00 0.00 C ATOM 0 H PHE B 24 10.469 -0.274 1.147 1.00 0.00 H new ATOM 0 HA PHE B 24 10.357 2.729 1.200 1.00 0.00 H new ATOM 0 HB2 PHE B 24 7.833 2.045 1.892 1.00 0.00 H new ATOM 0 HB3 PHE B 24 8.298 2.401 0.240 1.00 0.00 H new ATOM 0 HD1 PHE B 24 9.220 0.406 -1.164 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.883 -0.076 2.403 1.00 0.00 H new ATOM 0 HE1 PHE B 24 8.626 -1.895 -1.869 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.285 -2.380 1.701 1.00 0.00 H new ATOM 0 HZ PHE B 24 7.153 -3.288 -0.438 1.00 0.00 H new ATOM 668 N PHE B 25 9.070 1.094 3.660 1.00 0.00 N ATOM 669 CA PHE B 25 9.139 0.921 5.137 1.00 0.00 C ATOM 670 C PHE B 25 8.726 -0.507 5.493 1.00 0.00 C ATOM 671 O PHE B 25 9.443 -1.226 6.162 1.00 0.00 O ATOM 672 CB PHE B 25 8.187 1.911 5.813 1.00 0.00 C ATOM 673 CG PHE B 25 8.985 2.998 6.487 1.00 0.00 C ATOM 674 CD1 PHE B 25 9.748 2.704 7.622 1.00 0.00 C ATOM 675 CD2 PHE B 25 8.959 4.303 5.979 1.00 0.00 C ATOM 676 CE1 PHE B 25 10.489 3.714 8.249 1.00 0.00 C ATOM 677 CE2 PHE B 25 9.699 5.313 6.606 1.00 0.00 C ATOM 678 CZ PHE B 25 10.463 5.019 7.741 1.00 0.00 C ATOM 0 H PHE B 25 8.202 0.778 3.227 1.00 0.00 H new ATOM 0 HA PHE B 25 10.156 1.107 5.481 1.00 0.00 H new ATOM 0 HB2 PHE B 25 7.513 2.345 5.075 1.00 0.00 H new ATOM 0 HB3 PHE B 25 7.567 1.393 6.545 1.00 0.00 H new ATOM 0 HD1 PHE B 25 9.766 1.698 8.015 1.00 0.00 H new ATOM 0 HD2 PHE B 25 8.368 4.530 5.104 1.00 0.00 H new ATOM 0 HE1 PHE B 25 11.080 3.487 9.124 1.00 0.00 H new ATOM 0 HE2 PHE B 25 9.680 6.319 6.214 1.00 0.00 H new ATOM 0 HZ PHE B 25 11.033 5.798 8.225 1.00 0.00 H new ATOM 688 N TYR B 26 7.575 -0.924 5.044 1.00 0.00 N ATOM 689 CA TYR B 26 7.107 -2.306 5.347 1.00 0.00 C ATOM 690 C TYR B 26 7.930 -3.311 4.533 1.00 0.00 C ATOM 691 O TYR B 26 7.654 -3.558 3.377 1.00 0.00 O ATOM 692 CB TYR B 26 5.630 -2.428 4.973 1.00 0.00 C ATOM 693 CG TYR B 26 5.140 -3.826 5.270 1.00 0.00 C ATOM 694 CD1 TYR B 26 5.550 -4.479 6.438 1.00 0.00 C ATOM 695 CD2 TYR B 26 4.274 -4.467 4.377 1.00 0.00 C ATOM 696 CE1 TYR B 26 5.091 -5.774 6.713 1.00 0.00 C ATOM 697 CE2 TYR B 26 3.815 -5.760 4.652 1.00 0.00 C ATOM 698 CZ TYR B 26 4.224 -6.415 5.819 1.00 0.00 C ATOM 699 OH TYR B 26 3.773 -7.691 6.090 1.00 0.00 O ATOM 0 H TYR B 26 6.936 -0.365 4.478 1.00 0.00 H new ATOM 0 HA TYR B 26 7.232 -2.514 6.410 1.00 0.00 H new ATOM 0 HB2 TYR B 26 5.042 -1.700 5.533 1.00 0.00 H new ATOM 0 HB3 TYR B 26 5.493 -2.202 3.915 1.00 0.00 H new ATOM 0 HD1 TYR B 26 6.220 -3.985 7.127 1.00 0.00 H new ATOM 0 HD2 TYR B 26 3.960 -3.963 3.475 1.00 0.00 H new ATOM 0 HE1 TYR B 26 5.406 -6.278 7.615 1.00 0.00 H new ATOM 0 HE2 TYR B 26 3.145 -6.253 3.963 1.00 0.00 H new ATOM 0 HH TYR B 26 2.882 -7.813 5.700 1.00 0.00 H new