USER MOD reduce.3.24.130724 H: found=0, std=0, add=312, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 313 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) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= -0.57 USER MOD Single : A 12 SER OG : rot 180:sc= 0.00379 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.103 X(o=-0.1,f=-0.11) USER MOD Single : A 18 ASN : amide:sc= -0.161 K(o=-0.16,f=-1) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 3 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : B 4 GLN : amide:sc= -0.0225 K(o=-0.022,f=-1.7!) USER MOD Single : B 5 HIS : no HD1:sc= -11.7! C(o=-12!,f=-10!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 26 TYR OH : rot 180:sc= -0.718 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 0.787 5.186 2.773 1.00 0.00 N ATOM 11 CA ILE A 2 2.240 5.164 2.449 1.00 0.00 C ATOM 12 C ILE A 2 2.484 5.958 1.165 1.00 0.00 C ATOM 13 O ILE A 2 3.453 6.680 1.046 1.00 0.00 O ATOM 14 CB ILE A 2 2.702 3.720 2.256 1.00 0.00 C ATOM 15 CG1 ILE A 2 4.180 3.706 1.863 1.00 0.00 C ATOM 16 CG2 ILE A 2 1.874 3.067 1.151 1.00 0.00 C ATOM 17 CD1 ILE A 2 4.710 2.272 1.915 1.00 0.00 C ATOM 0 HA ILE A 2 2.802 5.613 3.268 1.00 0.00 H new ATOM 0 HB ILE A 2 2.569 3.167 3.186 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.304 4.114 0.860 1.00 0.00 H new ATOM 0 HG13 ILE A 2 4.753 4.341 2.539 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.202 2.037 1.011 1.00 0.00 H new ATOM 0 HG22 ILE A 2 0.821 3.078 1.431 1.00 0.00 H new ATOM 0 HG23 ILE A 2 2.008 3.620 0.221 1.00 0.00 H new ATOM 0 HD11 ILE A 2 5.763 2.263 1.635 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.600 1.880 2.926 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.145 1.650 1.221 1.00 0.00 H new ATOM 29 N VAL A 3 1.613 5.826 0.201 1.00 0.00 N ATOM 30 CA VAL A 3 1.802 6.575 -1.079 1.00 0.00 C ATOM 31 C VAL A 3 2.225 8.013 -0.777 1.00 0.00 C ATOM 32 O VAL A 3 3.211 8.495 -1.288 1.00 0.00 O ATOM 33 CB VAL A 3 0.502 6.604 -1.894 1.00 0.00 C ATOM 34 CG1 VAL A 3 0.182 5.203 -2.408 1.00 0.00 C ATOM 35 CG2 VAL A 3 -0.654 7.109 -1.024 1.00 0.00 C ATOM 0 H VAL A 3 0.782 5.236 0.242 1.00 0.00 H new ATOM 0 HA VAL A 3 2.574 6.067 -1.658 1.00 0.00 H new ATOM 0 HB VAL A 3 0.632 7.278 -2.740 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -0.742 5.230 -2.986 1.00 0.00 H new ATOM 0 HG12 VAL A 3 0.997 4.853 -3.042 1.00 0.00 H new ATOM 0 HG13 VAL A 3 0.062 4.524 -1.564 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.572 7.126 -1.612 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -0.783 6.445 -0.169 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -0.431 8.116 -0.671 1.00 0.00 H new ATOM 45 N GLU A 4 1.488 8.708 0.039 1.00 0.00 N ATOM 46 CA GLU A 4 1.861 10.116 0.344 1.00 0.00 C ATOM 47 C GLU A 4 3.163 10.146 1.148 1.00 0.00 C ATOM 48 O GLU A 4 3.790 11.177 1.292 1.00 0.00 O ATOM 49 CB GLU A 4 0.745 10.781 1.151 1.00 0.00 C ATOM 50 CG GLU A 4 -0.522 10.859 0.297 1.00 0.00 C ATOM 51 CD GLU A 4 -1.441 11.951 0.845 1.00 0.00 C ATOM 52 OE1 GLU A 4 -0.925 12.922 1.374 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.646 11.798 0.728 1.00 0.00 O ATOM 0 H GLU A 4 0.648 8.366 0.506 1.00 0.00 H new ATOM 0 HA GLU A 4 2.004 10.658 -0.591 1.00 0.00 H new ATOM 0 HB2 GLU A 4 0.550 10.212 2.060 1.00 0.00 H new ATOM 0 HB3 GLU A 4 1.051 11.781 1.460 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.262 11.074 -0.739 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -1.037 9.898 0.303 1.00 0.00 H new ATOM 60 N GLN A 5 3.579 9.025 1.670 1.00 0.00 N ATOM 61 CA GLN A 5 4.845 8.998 2.455 1.00 0.00 C ATOM 62 C GLN A 5 6.025 8.806 1.503 1.00 0.00 C ATOM 63 O GLN A 5 7.096 9.341 1.709 1.00 0.00 O ATOM 64 CB GLN A 5 4.802 7.842 3.457 1.00 0.00 C ATOM 65 CG GLN A 5 5.603 8.219 4.704 1.00 0.00 C ATOM 66 CD GLN A 5 4.719 8.075 5.943 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.678 7.027 6.557 1.00 0.00 O ATOM 68 NE2 GLN A 5 4.003 9.091 6.339 1.00 0.00 N ATOM 0 H GLN A 5 3.099 8.129 1.587 1.00 0.00 H new ATOM 0 HA GLN A 5 4.960 9.938 2.994 1.00 0.00 H new ATOM 0 HB2 GLN A 5 3.770 7.620 3.728 1.00 0.00 H new ATOM 0 HB3 GLN A 5 5.215 6.940 3.006 1.00 0.00 H new ATOM 0 HG2 GLN A 5 6.480 7.577 4.793 1.00 0.00 H new ATOM 0 HG3 GLN A 5 5.965 9.244 4.620 1.00 0.00 H new ATOM 0 HE21 GLN A 5 4.037 9.971 5.824 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.409 9.006 7.164 1.00 0.00 H new ATOM 77 N CYS A 6 5.836 8.045 0.460 1.00 0.00 N ATOM 78 CA CYS A 6 6.942 7.816 -0.508 1.00 0.00 C ATOM 79 C CYS A 6 6.679 8.627 -1.777 1.00 0.00 C ATOM 80 O CYS A 6 7.590 9.004 -2.488 1.00 0.00 O ATOM 81 CB CYS A 6 7.010 6.326 -0.853 1.00 0.00 C ATOM 82 SG CYS A 6 7.132 5.360 0.673 1.00 0.00 S ATOM 0 H CYS A 6 4.960 7.571 0.237 1.00 0.00 H new ATOM 0 HA CYS A 6 7.889 8.130 -0.068 1.00 0.00 H new ATOM 0 HB2 CYS A 6 6.123 6.030 -1.413 1.00 0.00 H new ATOM 0 HB3 CYS A 6 7.871 6.128 -1.491 1.00 0.00 H new ATOM 87 N CYS A 7 5.438 8.897 -2.064 1.00 0.00 N ATOM 88 CA CYS A 7 5.099 9.684 -3.283 1.00 0.00 C ATOM 89 C CYS A 7 5.328 11.171 -3.007 1.00 0.00 C ATOM 90 O CYS A 7 5.565 11.952 -3.907 1.00 0.00 O ATOM 91 CB CYS A 7 3.631 9.445 -3.655 1.00 0.00 C ATOM 92 SG CYS A 7 3.430 9.605 -5.445 1.00 0.00 S ATOM 0 H CYS A 7 4.638 8.605 -1.503 1.00 0.00 H new ATOM 0 HA CYS A 7 5.734 9.369 -4.111 1.00 0.00 H new ATOM 0 HB2 CYS A 7 3.319 8.452 -3.330 1.00 0.00 H new ATOM 0 HB3 CYS A 7 2.993 10.163 -3.141 1.00 0.00 H new ATOM 97 N THR A 8 5.273 11.563 -1.766 1.00 0.00 N ATOM 98 CA THR A 8 5.502 12.995 -1.425 1.00 0.00 C ATOM 99 C THR A 8 6.770 13.102 -0.585 1.00 0.00 C ATOM 100 O THR A 8 7.607 13.956 -0.798 1.00 0.00 O ATOM 101 CB THR A 8 4.311 13.532 -0.627 1.00 0.00 C ATOM 102 OG1 THR A 8 3.123 13.373 -1.389 1.00 0.00 O ATOM 103 CG2 THR A 8 4.528 15.014 -0.317 1.00 0.00 C ATOM 0 H THR A 8 5.079 10.953 -0.971 1.00 0.00 H new ATOM 0 HA THR A 8 5.610 13.580 -2.338 1.00 0.00 H new ATOM 0 HB THR A 8 4.220 12.979 0.308 1.00 0.00 H new ATOM 0 HG1 THR A 8 2.359 13.715 -0.879 1.00 0.00 H new ATOM 0 HG21 THR A 8 3.679 15.395 0.251 1.00 0.00 H new ATOM 0 HG22 THR A 8 5.440 15.134 0.268 1.00 0.00 H new ATOM 0 HG23 THR A 8 4.620 15.571 -1.249 1.00 0.00 H new ATOM 111 N SER A 9 6.913 12.230 0.367 1.00 0.00 N ATOM 112 CA SER A 9 8.116 12.249 1.236 1.00 0.00 C ATOM 113 C SER A 9 8.963 11.008 0.947 1.00 0.00 C ATOM 114 O SER A 9 8.708 10.277 0.011 1.00 0.00 O ATOM 115 CB SER A 9 7.673 12.236 2.696 1.00 0.00 C ATOM 116 OG SER A 9 6.324 11.793 2.772 1.00 0.00 O ATOM 0 H SER A 9 6.239 11.495 0.583 1.00 0.00 H new ATOM 0 HA SER A 9 8.705 13.145 1.040 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.318 11.578 3.278 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.765 13.234 3.125 1.00 0.00 H new ATOM 0 HG SER A 9 6.036 11.782 3.709 1.00 0.00 H new ATOM 122 N ILE A 10 9.967 10.760 1.743 1.00 0.00 N ATOM 123 CA ILE A 10 10.821 9.561 1.509 1.00 0.00 C ATOM 124 C ILE A 10 10.523 8.508 2.578 1.00 0.00 C ATOM 125 O ILE A 10 10.126 8.826 3.682 1.00 0.00 O ATOM 126 CB ILE A 10 12.300 9.955 1.586 1.00 0.00 C ATOM 127 CG1 ILE A 10 12.689 10.759 0.341 1.00 0.00 C ATOM 128 CG2 ILE A 10 13.160 8.695 1.661 1.00 0.00 C ATOM 129 CD1 ILE A 10 11.872 12.052 0.294 1.00 0.00 C ATOM 0 H ILE A 10 10.232 11.334 2.543 1.00 0.00 H new ATOM 0 HA ILE A 10 10.606 9.154 0.521 1.00 0.00 H new ATOM 0 HB ILE A 10 12.462 10.564 2.475 1.00 0.00 H new ATOM 0 HG12 ILE A 10 13.754 10.990 0.362 1.00 0.00 H new ATOM 0 HG13 ILE A 10 12.508 10.169 -0.557 1.00 0.00 H new ATOM 0 HG21 ILE A 10 14.212 8.975 1.716 1.00 0.00 H new ATOM 0 HG22 ILE A 10 12.890 8.123 2.549 1.00 0.00 H new ATOM 0 HG23 ILE A 10 12.992 8.087 0.772 1.00 0.00 H new ATOM 0 HD11 ILE A 10 12.148 12.625 -0.591 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.810 11.810 0.253 1.00 0.00 H new ATOM 0 HD13 ILE A 10 12.075 12.643 1.187 1.00 0.00 H new ATOM 141 N CYS A 11 10.719 7.259 2.262 1.00 0.00 N ATOM 142 CA CYS A 11 10.455 6.187 3.266 1.00 0.00 C ATOM 143 C CYS A 11 11.672 5.266 3.353 1.00 0.00 C ATOM 144 O CYS A 11 12.272 4.918 2.356 1.00 0.00 O ATOM 145 CB CYS A 11 9.226 5.367 2.856 1.00 0.00 C ATOM 146 SG CYS A 11 9.115 5.281 1.050 1.00 0.00 S ATOM 0 H CYS A 11 11.050 6.933 1.354 1.00 0.00 H new ATOM 0 HA CYS A 11 10.267 6.647 4.236 1.00 0.00 H new ATOM 0 HB2 CYS A 11 9.293 4.362 3.273 1.00 0.00 H new ATOM 0 HB3 CYS A 11 8.323 5.821 3.263 1.00 0.00 H new ATOM 151 N SER A 12 12.041 4.866 4.539 1.00 0.00 N ATOM 152 CA SER A 12 13.218 3.966 4.686 1.00 0.00 C ATOM 153 C SER A 12 12.799 2.533 4.361 1.00 0.00 C ATOM 154 O SER A 12 11.665 2.145 4.565 1.00 0.00 O ATOM 155 CB SER A 12 13.735 4.033 6.124 1.00 0.00 C ATOM 156 OG SER A 12 12.652 3.830 7.023 1.00 0.00 O ATOM 0 H SER A 12 11.579 5.123 5.411 1.00 0.00 H new ATOM 0 HA SER A 12 14.007 4.281 4.003 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.501 3.274 6.283 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.201 5.001 6.310 1.00 0.00 H new ATOM 0 HG SER A 12 12.981 3.871 7.945 1.00 0.00 H new ATOM 162 N LEU A 13 13.702 1.740 3.856 1.00 0.00 N ATOM 163 CA LEU A 13 13.348 0.334 3.520 1.00 0.00 C ATOM 164 C LEU A 13 12.715 -0.326 4.746 1.00 0.00 C ATOM 165 O LEU A 13 11.737 -1.040 4.643 1.00 0.00 O ATOM 166 CB LEU A 13 14.610 -0.435 3.116 1.00 0.00 C ATOM 167 CG LEU A 13 15.007 -0.078 1.679 1.00 0.00 C ATOM 168 CD1 LEU A 13 13.789 -0.187 0.759 1.00 0.00 C ATOM 169 CD2 LEU A 13 15.547 1.354 1.635 1.00 0.00 C ATOM 0 H LEU A 13 14.668 2.004 3.662 1.00 0.00 H new ATOM 0 HA LEU A 13 12.643 0.322 2.689 1.00 0.00 H new ATOM 0 HB2 LEU A 13 15.426 -0.194 3.797 1.00 0.00 H new ATOM 0 HB3 LEU A 13 14.433 -1.508 3.197 1.00 0.00 H new ATOM 0 HG LEU A 13 15.778 -0.771 1.341 1.00 0.00 H new ATOM 0 HD11 LEU A 13 14.079 0.068 -0.260 1.00 0.00 H new ATOM 0 HD12 LEU A 13 13.405 -1.207 0.783 1.00 0.00 H new ATOM 0 HD13 LEU A 13 13.014 0.500 1.099 1.00 0.00 H new ATOM 0 HD21 LEU A 13 15.829 1.605 0.612 1.00 0.00 H new ATOM 0 HD22 LEU A 13 14.777 2.044 1.979 1.00 0.00 H new ATOM 0 HD23 LEU A 13 16.421 1.433 2.282 1.00 0.00 H new ATOM 181 N TYR A 14 13.256 -0.085 5.909 1.00 0.00 N ATOM 182 CA TYR A 14 12.673 -0.692 7.138 1.00 0.00 C ATOM 183 C TYR A 14 11.175 -0.388 7.171 1.00 0.00 C ATOM 184 O TYR A 14 10.354 -1.269 7.327 1.00 0.00 O ATOM 185 CB TYR A 14 13.345 -0.097 8.376 1.00 0.00 C ATOM 186 CG TYR A 14 13.004 -0.937 9.584 1.00 0.00 C ATOM 187 CD1 TYR A 14 13.259 -2.315 9.573 1.00 0.00 C ATOM 188 CD2 TYR A 14 12.435 -0.339 10.716 1.00 0.00 C ATOM 189 CE1 TYR A 14 12.943 -3.096 10.693 1.00 0.00 C ATOM 190 CE2 TYR A 14 12.118 -1.120 11.837 1.00 0.00 C ATOM 191 CZ TYR A 14 12.372 -2.498 11.825 1.00 0.00 C ATOM 192 OH TYR A 14 12.061 -3.267 12.927 1.00 0.00 O ATOM 0 H TYR A 14 14.074 0.505 6.061 1.00 0.00 H new ATOM 0 HA TYR A 14 12.834 -1.770 7.131 1.00 0.00 H new ATOM 0 HB2 TYR A 14 14.425 -0.063 8.236 1.00 0.00 H new ATOM 0 HB3 TYR A 14 13.011 0.929 8.527 1.00 0.00 H new ATOM 0 HD1 TYR A 14 13.699 -2.775 8.701 1.00 0.00 H new ATOM 0 HD2 TYR A 14 12.240 0.723 10.725 1.00 0.00 H new ATOM 0 HE1 TYR A 14 13.139 -4.158 10.684 1.00 0.00 H new ATOM 0 HE2 TYR A 14 11.678 -0.659 12.709 1.00 0.00 H new ATOM 0 HH TYR A 14 11.674 -2.698 13.625 1.00 0.00 H new ATOM 202 N GLN A 15 10.814 0.857 7.014 1.00 0.00 N ATOM 203 CA GLN A 15 9.371 1.221 7.023 1.00 0.00 C ATOM 204 C GLN A 15 8.696 0.591 5.804 1.00 0.00 C ATOM 205 O GLN A 15 7.561 0.158 5.861 1.00 0.00 O ATOM 206 CB GLN A 15 9.227 2.742 6.952 1.00 0.00 C ATOM 207 CG GLN A 15 9.511 3.349 8.328 1.00 0.00 C ATOM 208 CD GLN A 15 8.289 3.170 9.230 1.00 0.00 C ATOM 209 OE1 GLN A 15 7.244 3.737 8.977 1.00 0.00 O ATOM 210 NE2 GLN A 15 8.376 2.400 10.280 1.00 0.00 N ATOM 0 H GLN A 15 11.457 1.637 6.880 1.00 0.00 H new ATOM 0 HA GLN A 15 8.904 0.857 7.938 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.918 3.149 6.214 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.221 3.007 6.627 1.00 0.00 H new ATOM 0 HG2 GLN A 15 10.380 2.868 8.776 1.00 0.00 H new ATOM 0 HG3 GLN A 15 9.749 4.408 8.227 1.00 0.00 H new ATOM 0 HE21 GLN A 15 9.253 1.924 10.492 1.00 0.00 H new ATOM 0 HE22 GLN A 15 7.567 2.274 10.888 1.00 0.00 H new ATOM 219 N LEU A 16 9.391 0.535 4.702 1.00 0.00 N ATOM 220 CA LEU A 16 8.802 -0.067 3.475 1.00 0.00 C ATOM 221 C LEU A 16 8.682 -1.578 3.662 1.00 0.00 C ATOM 222 O LEU A 16 7.898 -2.235 3.007 1.00 0.00 O ATOM 223 CB LEU A 16 9.709 0.230 2.278 1.00 0.00 C ATOM 224 CG LEU A 16 8.864 0.752 1.115 1.00 0.00 C ATOM 225 CD1 LEU A 16 9.228 2.209 0.835 1.00 0.00 C ATOM 226 CD2 LEU A 16 9.141 -0.086 -0.135 1.00 0.00 C ATOM 0 H LEU A 16 10.345 0.882 4.599 1.00 0.00 H new ATOM 0 HA LEU A 16 7.814 0.357 3.296 1.00 0.00 H new ATOM 0 HB2 LEU A 16 10.463 0.968 2.554 1.00 0.00 H new ATOM 0 HB3 LEU A 16 10.241 -0.673 1.978 1.00 0.00 H new ATOM 0 HG LEU A 16 7.808 0.682 1.376 1.00 0.00 H new ATOM 0 HD11 LEU A 16 8.626 2.582 0.006 1.00 0.00 H new ATOM 0 HD12 LEU A 16 9.034 2.810 1.723 1.00 0.00 H new ATOM 0 HD13 LEU A 16 10.284 2.277 0.575 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.539 0.286 -0.964 1.00 0.00 H new ATOM 0 HD22 LEU A 16 10.197 -0.015 -0.394 1.00 0.00 H new ATOM 0 HD23 LEU A 16 8.885 -1.127 0.061 1.00 0.00 H new ATOM 238 N GLU A 17 9.451 -2.133 4.555 1.00 0.00 N ATOM 239 CA GLU A 17 9.379 -3.601 4.785 1.00 0.00 C ATOM 240 C GLU A 17 8.171 -3.912 5.663 1.00 0.00 C ATOM 241 O GLU A 17 7.703 -5.032 5.723 1.00 0.00 O ATOM 242 CB GLU A 17 10.657 -4.082 5.473 1.00 0.00 C ATOM 243 CG GLU A 17 11.806 -4.096 4.462 1.00 0.00 C ATOM 244 CD GLU A 17 12.959 -4.937 5.012 1.00 0.00 C ATOM 245 OE1 GLU A 17 12.804 -5.488 6.088 1.00 0.00 O ATOM 246 OE2 GLU A 17 13.979 -5.014 4.346 1.00 0.00 O ATOM 0 H GLU A 17 10.126 -1.634 5.135 1.00 0.00 H new ATOM 0 HA GLU A 17 9.278 -4.115 3.829 1.00 0.00 H new ATOM 0 HB2 GLU A 17 10.902 -3.426 6.309 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.508 -5.080 5.884 1.00 0.00 H new ATOM 0 HG2 GLU A 17 11.464 -4.506 3.512 1.00 0.00 H new ATOM 0 HG3 GLU A 17 12.145 -3.079 4.266 1.00 0.00 H new ATOM 253 N ASN A 18 7.643 -2.920 6.328 1.00 0.00 N ATOM 254 CA ASN A 18 6.447 -3.151 7.178 1.00 0.00 C ATOM 255 C ASN A 18 5.222 -3.289 6.270 1.00 0.00 C ATOM 256 O ASN A 18 4.113 -3.478 6.726 1.00 0.00 O ATOM 257 CB ASN A 18 6.252 -1.955 8.112 1.00 0.00 C ATOM 258 CG ASN A 18 6.831 -2.281 9.490 1.00 0.00 C ATOM 259 OD1 ASN A 18 6.652 -3.372 9.994 1.00 0.00 O ATOM 260 ND2 ASN A 18 7.521 -1.375 10.126 1.00 0.00 N ATOM 0 H ASN A 18 7.990 -1.961 6.317 1.00 0.00 H new ATOM 0 HA ASN A 18 6.578 -4.056 7.771 1.00 0.00 H new ATOM 0 HB2 ASN A 18 6.743 -1.074 7.699 1.00 0.00 H new ATOM 0 HB3 ASN A 18 5.192 -1.717 8.199 1.00 0.00 H new ATOM 0 HD21 ASN A 18 7.910 -1.583 11.046 1.00 0.00 H new ATOM 0 HD22 ASN A 18 7.672 -0.459 9.704 1.00 0.00 H new ATOM 267 N TYR A 19 5.420 -3.180 4.982 1.00 0.00 N ATOM 268 CA TYR A 19 4.288 -3.284 4.032 1.00 0.00 C ATOM 269 C TYR A 19 4.341 -4.632 3.309 1.00 0.00 C ATOM 270 O TYR A 19 3.479 -4.958 2.514 1.00 0.00 O ATOM 271 CB TYR A 19 4.405 -2.142 3.026 1.00 0.00 C ATOM 272 CG TYR A 19 4.173 -0.833 3.751 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.868 -0.350 3.938 1.00 0.00 C ATOM 274 CD2 TYR A 19 5.264 -0.106 4.248 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.659 0.856 4.619 1.00 0.00 C ATOM 276 CE2 TYR A 19 5.053 1.099 4.929 1.00 0.00 C ATOM 277 CZ TYR A 19 3.751 1.581 5.115 1.00 0.00 C ATOM 278 OH TYR A 19 3.544 2.768 5.786 1.00 0.00 O ATOM 0 H TYR A 19 6.330 -3.022 4.549 1.00 0.00 H new ATOM 0 HA TYR A 19 3.339 -3.216 4.564 1.00 0.00 H new ATOM 0 HB2 TYR A 19 5.391 -2.147 2.561 1.00 0.00 H new ATOM 0 HB3 TYR A 19 3.675 -2.266 2.226 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.026 -0.908 3.557 1.00 0.00 H new ATOM 0 HD2 TYR A 19 6.269 -0.476 4.105 1.00 0.00 H new ATOM 0 HE1 TYR A 19 1.655 1.228 4.762 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.895 1.657 5.311 1.00 0.00 H new ATOM 0 HH TYR A 19 4.406 3.141 6.064 1.00 0.00 H new ATOM 288 N CYS A 20 5.348 -5.419 3.575 1.00 0.00 N ATOM 289 CA CYS A 20 5.452 -6.742 2.902 1.00 0.00 C ATOM 290 C CYS A 20 4.649 -7.778 3.695 1.00 0.00 C ATOM 291 O CYS A 20 4.259 -7.543 4.821 1.00 0.00 O ATOM 292 CB CYS A 20 6.917 -7.178 2.839 1.00 0.00 C ATOM 293 SG CYS A 20 7.973 -5.755 2.470 1.00 0.00 S ATOM 0 H CYS A 20 6.101 -5.202 4.228 1.00 0.00 H new ATOM 0 HA CYS A 20 5.056 -6.663 1.890 1.00 0.00 H new ATOM 0 HB2 CYS A 20 7.213 -7.624 3.788 1.00 0.00 H new ATOM 0 HB3 CYS A 20 7.044 -7.944 2.074 1.00 0.00 H new ATOM 352 N ASN B 3 17.337 6.884 1.121 1.00 0.00 N ATOM 353 CA ASN B 3 16.215 7.862 1.176 1.00 0.00 C ATOM 354 C ASN B 3 15.760 8.179 -0.247 1.00 0.00 C ATOM 355 O ASN B 3 16.466 8.801 -1.014 1.00 0.00 O ATOM 356 CB ASN B 3 16.683 9.146 1.865 1.00 0.00 C ATOM 357 CG ASN B 3 17.176 8.817 3.275 1.00 0.00 C ATOM 358 OD1 ASN B 3 18.365 8.764 3.520 1.00 0.00 O ATOM 359 ND2 ASN B 3 16.305 8.590 4.221 1.00 0.00 N ATOM 0 HA ASN B 3 15.385 7.437 1.741 1.00 0.00 H new ATOM 0 HB2 ASN B 3 17.482 9.611 1.288 1.00 0.00 H new ATOM 0 HB3 ASN B 3 15.865 9.865 1.913 1.00 0.00 H new ATOM 0 HD21 ASN B 3 16.623 8.368 5.165 1.00 0.00 H new ATOM 0 HD22 ASN B 3 15.307 8.634 4.016 1.00 0.00 H new ATOM 366 N GLN B 4 14.587 7.739 -0.607 1.00 0.00 N ATOM 367 CA GLN B 4 14.089 7.994 -1.981 1.00 0.00 C ATOM 368 C GLN B 4 12.566 8.163 -1.964 1.00 0.00 C ATOM 369 O GLN B 4 11.900 7.819 -1.005 1.00 0.00 O ATOM 370 CB GLN B 4 14.471 6.801 -2.855 1.00 0.00 C ATOM 371 CG GLN B 4 13.652 6.810 -4.148 1.00 0.00 C ATOM 372 CD GLN B 4 14.182 5.732 -5.096 1.00 0.00 C ATOM 373 OE1 GLN B 4 15.214 5.141 -4.847 1.00 0.00 O ATOM 374 NE2 GLN B 4 13.516 5.451 -6.182 1.00 0.00 N ATOM 0 H GLN B 4 13.953 7.213 -0.006 1.00 0.00 H new ATOM 0 HA GLN B 4 14.532 8.908 -2.377 1.00 0.00 H new ATOM 0 HB2 GLN B 4 15.535 6.838 -3.089 1.00 0.00 H new ATOM 0 HB3 GLN B 4 14.297 5.872 -2.312 1.00 0.00 H new ATOM 0 HG2 GLN B 4 12.600 6.629 -3.926 1.00 0.00 H new ATOM 0 HG3 GLN B 4 13.713 7.789 -4.623 1.00 0.00 H new ATOM 0 HE21 GLN B 4 12.650 5.947 -6.392 1.00 0.00 H new ATOM 0 HE22 GLN B 4 13.862 4.735 -6.821 1.00 0.00 H new ATOM 383 N HIS B 5 12.015 8.688 -3.026 1.00 0.00 N ATOM 384 CA HIS B 5 10.542 8.881 -3.093 1.00 0.00 C ATOM 385 C HIS B 5 9.929 7.767 -3.947 1.00 0.00 C ATOM 386 O HIS B 5 10.414 7.454 -5.015 1.00 0.00 O ATOM 387 CB HIS B 5 10.230 10.235 -3.737 1.00 0.00 C ATOM 388 CG HIS B 5 11.089 11.308 -3.121 1.00 0.00 C ATOM 389 ND1 HIS B 5 10.550 12.513 -2.720 1.00 0.00 N ATOM 390 CD2 HIS B 5 12.432 11.353 -2.858 1.00 0.00 C ATOM 391 CE1 HIS B 5 11.562 13.244 -2.232 1.00 0.00 C ATOM 392 NE2 HIS B 5 12.732 12.576 -2.296 1.00 0.00 N ATOM 0 H HIS B 5 12.528 8.992 -3.854 1.00 0.00 H new ATOM 0 HA HIS B 5 10.125 8.852 -2.086 1.00 0.00 H new ATOM 0 HB2 HIS B 5 10.409 10.186 -4.811 1.00 0.00 H new ATOM 0 HB3 HIS B 5 9.176 10.478 -3.600 1.00 0.00 H new ATOM 0 HD2 HIS B 5 13.139 10.562 -3.058 1.00 0.00 H new ATOM 0 HE1 HIS B 5 11.454 14.243 -1.837 1.00 0.00 H new ATOM 0 HE2 HIS B 5 13.648 12.907 -1.992 1.00 0.00 H new ATOM 400 N LEU B 6 8.868 7.169 -3.484 1.00 0.00 N ATOM 401 CA LEU B 6 8.228 6.075 -4.269 1.00 0.00 C ATOM 402 C LEU B 6 6.737 6.378 -4.445 1.00 0.00 C ATOM 403 O LEU B 6 6.238 7.373 -3.969 1.00 0.00 O ATOM 404 CB LEU B 6 8.404 4.750 -3.525 1.00 0.00 C ATOM 405 CG LEU B 6 9.847 4.641 -3.029 1.00 0.00 C ATOM 406 CD1 LEU B 6 10.008 3.374 -2.189 1.00 0.00 C ATOM 407 CD2 LEU B 6 10.795 4.578 -4.229 1.00 0.00 C ATOM 0 H LEU B 6 8.416 7.389 -2.597 1.00 0.00 H new ATOM 0 HA LEU B 6 8.697 6.003 -5.250 1.00 0.00 H new ATOM 0 HB2 LEU B 6 7.713 4.696 -2.684 1.00 0.00 H new ATOM 0 HB3 LEU B 6 8.169 3.915 -4.185 1.00 0.00 H new ATOM 0 HG LEU B 6 10.086 5.513 -2.419 1.00 0.00 H new ATOM 0 HD11 LEU B 6 11.037 3.299 -1.837 1.00 0.00 H new ATOM 0 HD12 LEU B 6 9.334 3.417 -1.333 1.00 0.00 H new ATOM 0 HD13 LEU B 6 9.768 2.502 -2.797 1.00 0.00 H new ATOM 0 HD21 LEU B 6 11.823 4.500 -3.876 1.00 0.00 H new ATOM 0 HD22 LEU B 6 10.553 3.707 -4.838 1.00 0.00 H new ATOM 0 HD23 LEU B 6 10.684 5.482 -4.828 1.00 0.00 H new ATOM 419 N CYS B 7 6.021 5.528 -5.129 1.00 0.00 N ATOM 420 CA CYS B 7 4.565 5.779 -5.335 1.00 0.00 C ATOM 421 C CYS B 7 3.896 4.501 -5.833 1.00 0.00 C ATOM 422 O CYS B 7 4.564 3.564 -6.211 1.00 0.00 O ATOM 423 CB CYS B 7 4.373 6.880 -6.379 1.00 0.00 C ATOM 424 SG CYS B 7 2.832 7.770 -6.043 1.00 0.00 S ATOM 0 H CYS B 7 6.379 4.673 -5.553 1.00 0.00 H new ATOM 0 HA CYS B 7 4.118 6.089 -4.390 1.00 0.00 H new ATOM 0 HB2 CYS B 7 5.216 7.570 -6.355 1.00 0.00 H new ATOM 0 HB3 CYS B 7 4.344 6.447 -7.379 1.00 0.00 H new ATOM 429 N GLY B 8 2.581 4.481 -5.834 1.00 0.00 N ATOM 430 CA GLY B 8 1.795 3.290 -6.302 1.00 0.00 C ATOM 431 C GLY B 8 2.703 2.178 -6.831 1.00 0.00 C ATOM 432 O GLY B 8 3.014 1.235 -6.131 1.00 0.00 O ATOM 0 H GLY B 8 2.005 5.262 -5.521 1.00 0.00 H new ATOM 0 HA2 GLY B 8 1.193 2.906 -5.478 1.00 0.00 H new ATOM 0 HA3 GLY B 8 1.103 3.597 -7.086 1.00 0.00 H new ATOM 436 N SER B 9 3.134 2.282 -8.057 1.00 0.00 N ATOM 437 CA SER B 9 4.021 1.228 -8.626 1.00 0.00 C ATOM 438 C SER B 9 5.385 1.275 -7.936 1.00 0.00 C ATOM 439 O SER B 9 5.814 0.312 -7.338 1.00 0.00 O ATOM 440 CB SER B 9 4.200 1.463 -10.126 1.00 0.00 C ATOM 441 OG SER B 9 3.622 0.380 -10.843 1.00 0.00 O ATOM 0 H SER B 9 2.911 3.050 -8.690 1.00 0.00 H new ATOM 0 HA SER B 9 3.567 0.250 -8.463 1.00 0.00 H new ATOM 0 HB2 SER B 9 3.727 2.401 -10.418 1.00 0.00 H new ATOM 0 HB3 SER B 9 5.259 1.551 -10.368 1.00 0.00 H new ATOM 0 HG SER B 9 3.733 0.528 -11.805 1.00 0.00 H new ATOM 447 N ASP B 10 6.067 2.386 -8.008 1.00 0.00 N ATOM 448 CA ASP B 10 7.399 2.476 -7.343 1.00 0.00 C ATOM 449 C ASP B 10 7.287 1.875 -5.944 1.00 0.00 C ATOM 450 O ASP B 10 8.234 1.331 -5.412 1.00 0.00 O ATOM 451 CB ASP B 10 7.824 3.943 -7.243 1.00 0.00 C ATOM 452 CG ASP B 10 8.773 4.280 -8.394 1.00 0.00 C ATOM 453 OD1 ASP B 10 8.606 3.709 -9.460 1.00 0.00 O ATOM 454 OD2 ASP B 10 9.650 5.104 -8.193 1.00 0.00 O ATOM 0 H ASP B 10 5.763 3.229 -8.494 1.00 0.00 H new ATOM 0 HA ASP B 10 8.144 1.930 -7.922 1.00 0.00 H new ATOM 0 HB2 ASP B 10 6.947 4.590 -7.279 1.00 0.00 H new ATOM 0 HB3 ASP B 10 8.315 4.126 -6.287 1.00 0.00 H new ATOM 459 N LEU B 11 6.123 1.945 -5.357 1.00 0.00 N ATOM 460 CA LEU B 11 5.936 1.356 -4.008 1.00 0.00 C ATOM 461 C LEU B 11 5.868 -0.160 -4.169 1.00 0.00 C ATOM 462 O LEU B 11 6.561 -0.899 -3.500 1.00 0.00 O ATOM 463 CB LEU B 11 4.638 1.881 -3.394 1.00 0.00 C ATOM 464 CG LEU B 11 4.905 3.230 -2.728 1.00 0.00 C ATOM 465 CD1 LEU B 11 3.576 3.887 -2.353 1.00 0.00 C ATOM 466 CD2 LEU B 11 5.741 3.018 -1.464 1.00 0.00 C ATOM 0 H LEU B 11 5.295 2.386 -5.757 1.00 0.00 H new ATOM 0 HA LEU B 11 6.761 1.628 -3.349 1.00 0.00 H new ATOM 0 HB2 LEU B 11 3.875 1.988 -4.165 1.00 0.00 H new ATOM 0 HB3 LEU B 11 4.255 1.170 -2.662 1.00 0.00 H new ATOM 0 HG LEU B 11 5.447 3.875 -3.420 1.00 0.00 H new ATOM 0 HD11 LEU B 11 3.767 4.849 -1.878 1.00 0.00 H new ATOM 0 HD12 LEU B 11 2.979 4.038 -3.252 1.00 0.00 H new ATOM 0 HD13 LEU B 11 3.034 3.242 -1.661 1.00 0.00 H new ATOM 0 HD21 LEU B 11 5.932 3.980 -0.988 1.00 0.00 H new ATOM 0 HD22 LEU B 11 5.199 2.373 -0.773 1.00 0.00 H new ATOM 0 HD23 LEU B 11 6.689 2.550 -1.729 1.00 0.00 H new ATOM 478 N VAL B 12 5.065 -0.626 -5.088 1.00 0.00 N ATOM 479 CA VAL B 12 4.989 -2.088 -5.329 1.00 0.00 C ATOM 480 C VAL B 12 6.317 -2.515 -5.959 1.00 0.00 C ATOM 481 O VAL B 12 6.672 -3.677 -5.981 1.00 0.00 O ATOM 482 CB VAL B 12 3.804 -2.406 -6.271 1.00 0.00 C ATOM 483 CG1 VAL B 12 2.738 -1.320 -6.162 1.00 0.00 C ATOM 484 CG2 VAL B 12 4.268 -2.496 -7.730 1.00 0.00 C ATOM 0 H VAL B 12 4.461 -0.055 -5.679 1.00 0.00 H new ATOM 0 HA VAL B 12 4.823 -2.631 -4.399 1.00 0.00 H new ATOM 0 HB VAL B 12 3.390 -3.368 -5.968 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.909 -1.555 -6.830 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.374 -1.269 -5.136 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.168 -0.359 -6.442 1.00 0.00 H new ATOM 0 HG21 VAL B 12 3.415 -2.721 -8.370 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.707 -1.545 -8.031 1.00 0.00 H new ATOM 0 HG23 VAL B 12 5.012 -3.286 -7.827 1.00 0.00 H new ATOM 494 N GLU B 13 7.052 -1.559 -6.466 1.00 0.00 N ATOM 495 CA GLU B 13 8.363 -1.854 -7.093 1.00 0.00 C ATOM 496 C GLU B 13 9.421 -1.871 -5.993 1.00 0.00 C ATOM 497 O GLU B 13 10.164 -2.821 -5.842 1.00 0.00 O ATOM 498 CB GLU B 13 8.669 -0.759 -8.112 1.00 0.00 C ATOM 499 CG GLU B 13 8.444 -1.302 -9.523 1.00 0.00 C ATOM 500 CD GLU B 13 8.928 -0.276 -10.549 1.00 0.00 C ATOM 501 OE1 GLU B 13 10.023 0.233 -10.377 1.00 0.00 O ATOM 502 OE2 GLU B 13 8.195 -0.018 -11.489 1.00 0.00 O ATOM 0 H GLU B 13 6.790 -0.573 -6.469 1.00 0.00 H new ATOM 0 HA GLU B 13 8.353 -2.819 -7.600 1.00 0.00 H new ATOM 0 HB2 GLU B 13 8.029 0.106 -7.937 1.00 0.00 H new ATOM 0 HB3 GLU B 13 9.699 -0.421 -8.001 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.981 -2.242 -9.652 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.386 -1.515 -9.677 1.00 0.00 H new ATOM 509 N ALA B 14 9.471 -0.840 -5.193 1.00 0.00 N ATOM 510 CA ALA B 14 10.450 -0.833 -4.078 1.00 0.00 C ATOM 511 C ALA B 14 10.107 -2.019 -3.184 1.00 0.00 C ATOM 512 O ALA B 14 10.937 -2.852 -2.885 1.00 0.00 O ATOM 513 CB ALA B 14 10.327 0.469 -3.285 1.00 0.00 C ATOM 0 H ALA B 14 8.881 -0.011 -5.265 1.00 0.00 H new ATOM 0 HA ALA B 14 11.471 -0.905 -4.452 1.00 0.00 H new ATOM 0 HB1 ALA B 14 11.049 0.467 -2.468 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.525 1.316 -3.942 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.319 0.554 -2.879 1.00 0.00 H new ATOM 519 N LEU B 15 8.862 -2.115 -2.795 1.00 0.00 N ATOM 520 CA LEU B 15 8.419 -3.254 -1.960 1.00 0.00 C ATOM 521 C LEU B 15 8.804 -4.547 -2.677 1.00 0.00 C ATOM 522 O LEU B 15 9.318 -5.479 -2.090 1.00 0.00 O ATOM 523 CB LEU B 15 6.899 -3.186 -1.826 1.00 0.00 C ATOM 524 CG LEU B 15 6.523 -2.187 -0.735 1.00 0.00 C ATOM 525 CD1 LEU B 15 5.386 -1.292 -1.230 1.00 0.00 C ATOM 526 CD2 LEU B 15 6.066 -2.945 0.510 1.00 0.00 C ATOM 0 H LEU B 15 8.131 -1.442 -3.026 1.00 0.00 H new ATOM 0 HA LEU B 15 8.882 -3.220 -0.974 1.00 0.00 H new ATOM 0 HB2 LEU B 15 6.454 -2.888 -2.775 1.00 0.00 H new ATOM 0 HB3 LEU B 15 6.501 -4.171 -1.583 1.00 0.00 H new ATOM 0 HG LEU B 15 7.389 -1.572 -0.492 1.00 0.00 H new ATOM 0 HD11 LEU B 15 5.118 -0.579 -0.450 1.00 0.00 H new ATOM 0 HD12 LEU B 15 5.709 -0.752 -2.120 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.519 -1.906 -1.473 1.00 0.00 H new ATOM 0 HD21 LEU B 15 5.797 -2.234 1.291 1.00 0.00 H new ATOM 0 HD22 LEU B 15 5.200 -3.559 0.264 1.00 0.00 H new ATOM 0 HD23 LEU B 15 6.875 -3.584 0.864 1.00 0.00 H new ATOM 538 N TYR B 16 8.556 -4.589 -3.956 1.00 0.00 N ATOM 539 CA TYR B 16 8.891 -5.791 -4.766 1.00 0.00 C ATOM 540 C TYR B 16 10.236 -6.369 -4.330 1.00 0.00 C ATOM 541 O TYR B 16 10.358 -7.543 -4.044 1.00 0.00 O ATOM 542 CB TYR B 16 9.000 -5.373 -6.230 1.00 0.00 C ATOM 543 CG TYR B 16 8.001 -6.137 -7.060 1.00 0.00 C ATOM 544 CD1 TYR B 16 7.812 -7.507 -6.844 1.00 0.00 C ATOM 545 CD2 TYR B 16 7.261 -5.475 -8.048 1.00 0.00 C ATOM 546 CE1 TYR B 16 6.883 -8.218 -7.616 1.00 0.00 C ATOM 547 CE2 TYR B 16 6.332 -6.184 -8.821 1.00 0.00 C ATOM 548 CZ TYR B 16 6.143 -7.555 -8.604 1.00 0.00 C ATOM 549 OH TYR B 16 5.227 -8.255 -9.365 1.00 0.00 O ATOM 0 H TYR B 16 8.128 -3.827 -4.482 1.00 0.00 H new ATOM 0 HA TYR B 16 8.114 -6.543 -4.628 1.00 0.00 H new ATOM 0 HB2 TYR B 16 8.821 -4.302 -6.325 1.00 0.00 H new ATOM 0 HB3 TYR B 16 10.009 -5.561 -6.596 1.00 0.00 H new ATOM 0 HD1 TYR B 16 8.383 -8.017 -6.082 1.00 0.00 H new ATOM 0 HD2 TYR B 16 7.407 -4.418 -8.214 1.00 0.00 H new ATOM 0 HE1 TYR B 16 6.738 -9.275 -7.450 1.00 0.00 H new ATOM 0 HE2 TYR B 16 5.762 -5.674 -9.584 1.00 0.00 H new ATOM 0 HH TYR B 16 4.799 -7.647 -10.003 1.00 0.00 H new ATOM 559 N LEU B 17 11.253 -5.557 -4.309 1.00 0.00 N ATOM 560 CA LEU B 17 12.603 -6.055 -3.926 1.00 0.00 C ATOM 561 C LEU B 17 12.699 -6.225 -2.407 1.00 0.00 C ATOM 562 O LEU B 17 12.980 -7.299 -1.913 1.00 0.00 O ATOM 563 CB LEU B 17 13.650 -5.047 -4.400 1.00 0.00 C ATOM 564 CG LEU B 17 14.927 -5.778 -4.822 1.00 0.00 C ATOM 565 CD1 LEU B 17 14.585 -6.861 -5.847 1.00 0.00 C ATOM 566 CD2 LEU B 17 15.896 -4.778 -5.451 1.00 0.00 C ATOM 0 H LEU B 17 11.208 -4.565 -4.542 1.00 0.00 H new ATOM 0 HA LEU B 17 12.778 -7.025 -4.392 1.00 0.00 H new ATOM 0 HB2 LEU B 17 13.258 -4.470 -5.237 1.00 0.00 H new ATOM 0 HB3 LEU B 17 13.873 -4.339 -3.602 1.00 0.00 H new ATOM 0 HG LEU B 17 15.387 -6.238 -3.947 1.00 0.00 H new ATOM 0 HD11 LEU B 17 15.496 -7.380 -6.146 1.00 0.00 H new ATOM 0 HD12 LEU B 17 13.890 -7.574 -5.404 1.00 0.00 H new ATOM 0 HD13 LEU B 17 14.125 -6.402 -6.722 1.00 0.00 H new ATOM 0 HD21 LEU B 17 16.807 -5.295 -5.753 1.00 0.00 H new ATOM 0 HD22 LEU B 17 15.431 -4.321 -6.325 1.00 0.00 H new ATOM 0 HD23 LEU B 17 16.142 -4.004 -4.725 1.00 0.00 H new ATOM 578 N VAL B 18 12.481 -5.179 -1.661 1.00 0.00 N ATOM 579 CA VAL B 18 12.578 -5.298 -0.174 1.00 0.00 C ATOM 580 C VAL B 18 11.672 -6.429 0.313 1.00 0.00 C ATOM 581 O VAL B 18 11.981 -7.120 1.264 1.00 0.00 O ATOM 582 CB VAL B 18 12.150 -3.991 0.495 1.00 0.00 C ATOM 583 CG1 VAL B 18 13.370 -3.089 0.680 1.00 0.00 C ATOM 584 CG2 VAL B 18 11.116 -3.277 -0.373 1.00 0.00 C ATOM 0 H VAL B 18 12.241 -4.251 -2.010 1.00 0.00 H new ATOM 0 HA VAL B 18 13.614 -5.513 0.090 1.00 0.00 H new ATOM 0 HB VAL B 18 11.710 -4.214 1.467 1.00 0.00 H new ATOM 0 HG11 VAL B 18 13.065 -2.158 1.157 1.00 0.00 H new ATOM 0 HG12 VAL B 18 14.104 -3.594 1.307 1.00 0.00 H new ATOM 0 HG13 VAL B 18 13.812 -2.871 -0.292 1.00 0.00 H new ATOM 0 HG21 VAL B 18 10.816 -2.347 0.110 1.00 0.00 H new ATOM 0 HG22 VAL B 18 11.550 -3.056 -1.348 1.00 0.00 H new ATOM 0 HG23 VAL B 18 10.243 -3.918 -0.501 1.00 0.00 H new ATOM 594 N CYS B 19 10.561 -6.629 -0.336 1.00 0.00 N ATOM 595 CA CYS B 19 9.638 -7.718 0.081 1.00 0.00 C ATOM 596 C CYS B 19 9.942 -8.952 -0.762 1.00 0.00 C ATOM 597 O CYS B 19 10.261 -10.009 -0.255 1.00 0.00 O ATOM 598 CB CYS B 19 8.193 -7.282 -0.161 1.00 0.00 C ATOM 599 SG CYS B 19 7.948 -5.594 0.454 1.00 0.00 S ATOM 0 H CYS B 19 10.251 -6.083 -1.140 1.00 0.00 H new ATOM 0 HA CYS B 19 9.772 -7.940 1.140 1.00 0.00 H new ATOM 0 HB2 CYS B 19 7.963 -7.328 -1.226 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.509 -7.965 0.342 1.00 0.00 H new ATOM 604 N GLY B 20 9.859 -8.809 -2.053 1.00 0.00 N ATOM 605 CA GLY B 20 10.154 -9.950 -2.956 1.00 0.00 C ATOM 606 C GLY B 20 9.468 -11.217 -2.446 1.00 0.00 C ATOM 607 O GLY B 20 8.257 -11.310 -2.410 1.00 0.00 O ATOM 0 H GLY B 20 9.597 -7.943 -2.524 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.811 -9.723 -3.965 1.00 0.00 H new ATOM 0 HA3 GLY B 20 11.231 -10.109 -3.014 1.00 0.00 H new ATOM 611 N GLU B 21 10.235 -12.198 -2.060 1.00 0.00 N ATOM 612 CA GLU B 21 9.634 -13.467 -1.560 1.00 0.00 C ATOM 613 C GLU B 21 8.698 -13.173 -0.388 1.00 0.00 C ATOM 614 O GLU B 21 7.878 -13.991 -0.018 1.00 0.00 O ATOM 615 CB GLU B 21 10.748 -14.408 -1.100 1.00 0.00 C ATOM 616 CG GLU B 21 11.153 -15.325 -2.257 1.00 0.00 C ATOM 617 CD GLU B 21 12.473 -16.020 -1.920 1.00 0.00 C ATOM 618 OE1 GLU B 21 12.426 -17.060 -1.284 1.00 0.00 O ATOM 619 OE2 GLU B 21 13.507 -15.500 -2.304 1.00 0.00 O ATOM 0 H GLU B 21 11.255 -12.176 -2.069 1.00 0.00 H new ATOM 0 HA GLU B 21 9.065 -13.936 -2.362 1.00 0.00 H new ATOM 0 HB2 GLU B 21 11.609 -13.831 -0.761 1.00 0.00 H new ATOM 0 HB3 GLU B 21 10.409 -15.003 -0.252 1.00 0.00 H new ATOM 0 HG2 GLU B 21 10.375 -16.067 -2.436 1.00 0.00 H new ATOM 0 HG3 GLU B 21 11.259 -14.746 -3.174 1.00 0.00 H new ATOM 626 N ARG B 22 8.810 -12.016 0.200 1.00 0.00 N ATOM 627 CA ARG B 22 7.922 -11.680 1.349 1.00 0.00 C ATOM 628 C ARG B 22 6.522 -11.340 0.832 1.00 0.00 C ATOM 629 O ARG B 22 5.630 -11.034 1.595 1.00 0.00 O ATOM 630 CB ARG B 22 8.494 -10.479 2.104 1.00 0.00 C ATOM 631 CG ARG B 22 9.490 -10.968 3.158 1.00 0.00 C ATOM 632 CD ARG B 22 10.782 -11.413 2.470 1.00 0.00 C ATOM 633 NE ARG B 22 11.935 -11.192 3.387 1.00 0.00 N ATOM 634 CZ ARG B 22 11.835 -11.507 4.650 1.00 0.00 C ATOM 635 NH1 ARG B 22 11.176 -12.575 5.006 1.00 0.00 N ATOM 636 NH2 ARG B 22 12.397 -10.755 5.557 1.00 0.00 N ATOM 0 H ARG B 22 9.476 -11.289 -0.063 1.00 0.00 H new ATOM 0 HA ARG B 22 7.862 -12.535 2.022 1.00 0.00 H new ATOM 0 HB2 ARG B 22 8.988 -9.800 1.409 1.00 0.00 H new ATOM 0 HB3 ARG B 22 7.690 -9.918 2.580 1.00 0.00 H new ATOM 0 HG2 ARG B 22 9.701 -10.172 3.872 1.00 0.00 H new ATOM 0 HG3 ARG B 22 9.062 -11.796 3.722 1.00 0.00 H new ATOM 0 HD2 ARG B 22 10.717 -12.466 2.197 1.00 0.00 H new ATOM 0 HD3 ARG B 22 10.926 -10.853 1.546 1.00 0.00 H new ATOM 0 HE ARG B 22 12.803 -10.794 3.028 1.00 0.00 H new ATOM 0 HH11 ARG B 22 10.739 -13.164 4.298 1.00 0.00 H new ATOM 0 HH12 ARG B 22 11.098 -12.821 5.993 1.00 0.00 H new ATOM 0 HH21 ARG B 22 12.914 -9.921 5.279 1.00 0.00 H new ATOM 0 HH22 ARG B 22 12.319 -11.001 6.544 1.00 0.00 H new ATOM 650 N GLY B 23 6.320 -11.394 -0.458 1.00 0.00 N ATOM 651 CA GLY B 23 4.975 -11.077 -1.019 1.00 0.00 C ATOM 652 C GLY B 23 4.456 -9.771 -0.411 1.00 0.00 C ATOM 653 O GLY B 23 3.919 -9.752 0.678 1.00 0.00 O ATOM 0 H GLY B 23 7.029 -11.644 -1.147 1.00 0.00 H new ATOM 0 HA2 GLY B 23 5.035 -10.986 -2.103 1.00 0.00 H new ATOM 0 HA3 GLY B 23 4.281 -11.890 -0.806 1.00 0.00 H new ATOM 657 N PHE B 24 4.613 -8.679 -1.107 1.00 0.00 N ATOM 658 CA PHE B 24 4.128 -7.378 -0.567 1.00 0.00 C ATOM 659 C PHE B 24 2.709 -7.109 -1.075 1.00 0.00 C ATOM 660 O PHE B 24 2.268 -7.690 -2.048 1.00 0.00 O ATOM 661 CB PHE B 24 5.067 -6.256 -1.022 1.00 0.00 C ATOM 662 CG PHE B 24 4.821 -5.937 -2.476 1.00 0.00 C ATOM 663 CD1 PHE B 24 3.734 -5.134 -2.840 1.00 0.00 C ATOM 664 CD2 PHE B 24 5.679 -6.445 -3.462 1.00 0.00 C ATOM 665 CE1 PHE B 24 3.502 -4.837 -4.190 1.00 0.00 C ATOM 666 CE2 PHE B 24 5.446 -6.148 -4.812 1.00 0.00 C ATOM 667 CZ PHE B 24 4.358 -5.344 -5.176 1.00 0.00 C ATOM 0 H PHE B 24 5.055 -8.631 -2.025 1.00 0.00 H new ATOM 0 HA PHE B 24 4.115 -7.416 0.522 1.00 0.00 H new ATOM 0 HB2 PHE B 24 4.906 -5.366 -0.413 1.00 0.00 H new ATOM 0 HB3 PHE B 24 6.104 -6.557 -0.878 1.00 0.00 H new ATOM 0 HD1 PHE B 24 3.074 -4.743 -2.080 1.00 0.00 H new ATOM 0 HD2 PHE B 24 6.518 -7.064 -3.182 1.00 0.00 H new ATOM 0 HE1 PHE B 24 2.663 -4.217 -4.470 1.00 0.00 H new ATOM 0 HE2 PHE B 24 6.106 -6.539 -5.572 1.00 0.00 H new ATOM 0 HZ PHE B 24 4.179 -5.115 -6.216 1.00 0.00 H new ATOM 677 N PHE B 25 1.987 -6.239 -0.422 1.00 0.00 N ATOM 678 CA PHE B 25 0.596 -5.944 -0.870 1.00 0.00 C ATOM 679 C PHE B 25 0.361 -4.432 -0.869 1.00 0.00 C ATOM 680 O PHE B 25 -0.047 -3.858 0.122 1.00 0.00 O ATOM 681 CB PHE B 25 -0.397 -6.614 0.081 1.00 0.00 C ATOM 682 CG PHE B 25 -0.131 -6.154 1.494 1.00 0.00 C ATOM 683 CD1 PHE B 25 1.047 -6.542 2.147 1.00 0.00 C ATOM 684 CD2 PHE B 25 -1.060 -5.338 2.152 1.00 0.00 C ATOM 685 CE1 PHE B 25 1.294 -6.114 3.458 1.00 0.00 C ATOM 686 CE2 PHE B 25 -0.812 -4.909 3.463 1.00 0.00 C ATOM 687 CZ PHE B 25 0.366 -5.297 4.115 1.00 0.00 C ATOM 0 H PHE B 25 2.299 -5.721 0.400 1.00 0.00 H new ATOM 0 HA PHE B 25 0.454 -6.329 -1.880 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -1.418 -6.364 -0.208 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -0.303 -7.698 0.017 1.00 0.00 H new ATOM 0 HD1 PHE B 25 1.764 -7.171 1.640 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -1.968 -5.039 1.649 1.00 0.00 H new ATOM 0 HE1 PHE B 25 2.201 -6.414 3.962 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -1.528 -4.280 3.970 1.00 0.00 H new ATOM 0 HZ PHE B 25 0.558 -4.966 5.125 1.00 0.00 H new ATOM 697 N TYR B 26 0.605 -3.783 -1.975 1.00 0.00 N ATOM 698 CA TYR B 26 0.386 -2.312 -2.038 1.00 0.00 C ATOM 699 C TYR B 26 -1.114 -2.024 -1.921 1.00 0.00 C ATOM 700 O TYR B 26 -1.886 -2.337 -2.806 1.00 0.00 O ATOM 701 CB TYR B 26 0.919 -1.778 -3.374 1.00 0.00 C ATOM 702 CG TYR B 26 0.364 -0.396 -3.633 1.00 0.00 C ATOM 703 CD1 TYR B 26 0.652 0.653 -2.750 1.00 0.00 C ATOM 704 CD2 TYR B 26 -0.441 -0.165 -4.757 1.00 0.00 C ATOM 705 CE1 TYR B 26 0.134 1.933 -2.991 1.00 0.00 C ATOM 706 CE2 TYR B 26 -0.958 1.115 -4.998 1.00 0.00 C ATOM 707 CZ TYR B 26 -0.671 2.163 -4.115 1.00 0.00 C ATOM 708 OH TYR B 26 -1.181 3.424 -4.352 1.00 0.00 O ATOM 0 H TYR B 26 0.946 -4.209 -2.837 1.00 0.00 H new ATOM 0 HA TYR B 26 0.913 -1.820 -1.220 1.00 0.00 H new ATOM 0 HB2 TYR B 26 2.008 -1.744 -3.354 1.00 0.00 H new ATOM 0 HB3 TYR B 26 0.636 -2.451 -4.184 1.00 0.00 H new ATOM 0 HD1 TYR B 26 1.273 0.475 -1.884 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -0.663 -0.974 -5.438 1.00 0.00 H new ATOM 0 HE1 TYR B 26 0.355 2.742 -2.311 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -1.578 1.293 -5.865 1.00 0.00 H new ATOM 0 HH TYR B 26 -1.717 3.411 -5.173 1.00 0.00 H new