USER MOD reduce.3.24.130724 H: found=0, std=0, add=299, rem=0, adj=9 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= -0.246 K(o=-0.25,f=-3.4!) USER MOD Single : A 8 THR OG1 : rot -48:sc= 0.256 USER MOD Single : A 9 SER OG : rot 180:sc= 0.405 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 15 GLN : amide:sc= -0.333 K(o=-0.33,f=-2.2!) USER MOD Single : A 18 ASN : amide:sc= -0.0384 X(o=-0.038,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc= -0.24 K(o=-0.24,f=-1.4!) USER MOD Single : B 5 HIS :FLIP no HE2:sc= -2.55 F(o=-3.8!,f=-2.5) USER MOD Single : B 9 SER OG : rot 180:sc= 0.168 USER MOD Single : B 16 TYR OH : rot 180:sc= -0.108 USER MOD Single : B 26 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -6.397 3.045 -0.491 1.00 0.00 N ATOM 11 CA ILE A 2 -4.921 3.247 -0.504 1.00 0.00 C ATOM 12 C ILE A 2 -4.542 4.152 -1.678 1.00 0.00 C ATOM 13 O ILE A 2 -3.528 4.821 -1.654 1.00 0.00 O ATOM 14 CB ILE A 2 -4.220 1.897 -0.655 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.731 2.124 -0.918 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.832 1.131 -1.828 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.969 0.815 -0.705 1.00 0.00 C ATOM 0 HA ILE A 2 -4.611 3.713 0.431 1.00 0.00 H new ATOM 0 HB ILE A 2 -4.345 1.319 0.261 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.581 2.482 -1.936 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.346 2.894 -0.249 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.332 0.169 -1.935 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.894 0.969 -1.643 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.708 1.708 -2.744 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.908 0.977 -0.893 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.108 0.476 0.321 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -2.347 0.058 -1.392 1.00 0.00 H new ATOM 29 N VAL A 3 -5.348 4.175 -2.705 1.00 0.00 N ATOM 30 CA VAL A 3 -5.038 5.033 -3.882 1.00 0.00 C ATOM 31 C VAL A 3 -4.538 6.393 -3.407 1.00 0.00 C ATOM 32 O VAL A 3 -3.352 6.634 -3.340 1.00 0.00 O ATOM 33 CB VAL A 3 -6.297 5.218 -4.720 1.00 0.00 C ATOM 34 CG1 VAL A 3 -6.029 6.240 -5.825 1.00 0.00 C ATOM 35 CG2 VAL A 3 -6.679 3.881 -5.345 1.00 0.00 C ATOM 0 H VAL A 3 -6.210 3.635 -2.779 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.266 4.555 -4.485 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.111 5.575 -4.089 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -6.930 6.372 -6.424 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.747 7.193 -5.378 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.219 5.884 -6.461 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.579 4.005 -5.947 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.865 3.530 -5.979 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.866 3.151 -4.557 1.00 0.00 H new ATOM 45 N GLU A 4 -5.430 7.286 -3.072 1.00 0.00 N ATOM 46 CA GLU A 4 -4.986 8.626 -2.600 1.00 0.00 C ATOM 47 C GLU A 4 -3.852 8.442 -1.596 1.00 0.00 C ATOM 48 O GLU A 4 -2.866 9.151 -1.620 1.00 0.00 O ATOM 49 CB GLU A 4 -6.156 9.354 -1.936 1.00 0.00 C ATOM 50 CG GLU A 4 -6.853 10.247 -2.965 1.00 0.00 C ATOM 51 CD GLU A 4 -8.368 10.068 -2.859 1.00 0.00 C ATOM 52 OE1 GLU A 4 -8.874 9.118 -3.433 1.00 0.00 O ATOM 53 OE2 GLU A 4 -8.997 10.883 -2.204 1.00 0.00 O ATOM 0 H GLU A 4 -6.440 7.146 -3.105 1.00 0.00 H new ATOM 0 HA GLU A 4 -4.637 9.220 -3.445 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -6.863 8.632 -1.528 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -5.797 9.955 -1.101 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -6.587 11.290 -2.795 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -6.516 9.992 -3.970 1.00 0.00 H new ATOM 60 N GLN A 5 -3.970 7.483 -0.722 1.00 0.00 N ATOM 61 CA GLN A 5 -2.882 7.251 0.262 1.00 0.00 C ATOM 62 C GLN A 5 -1.568 7.073 -0.499 1.00 0.00 C ATOM 63 O GLN A 5 -0.517 7.482 -0.048 1.00 0.00 O ATOM 64 CB GLN A 5 -3.182 5.989 1.075 1.00 0.00 C ATOM 65 CG GLN A 5 -4.540 6.137 1.762 1.00 0.00 C ATOM 66 CD GLN A 5 -4.370 6.918 3.067 1.00 0.00 C ATOM 67 OE1 GLN A 5 -3.421 7.659 3.226 1.00 0.00 O ATOM 68 NE2 GLN A 5 -5.259 6.783 4.013 1.00 0.00 N ATOM 0 H GLN A 5 -4.769 6.853 -0.648 1.00 0.00 H new ATOM 0 HA GLN A 5 -2.807 8.099 0.942 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -3.185 5.116 0.423 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -2.402 5.828 1.819 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -5.238 6.655 1.104 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -4.965 5.154 1.967 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -6.056 6.161 3.879 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -5.157 7.300 4.886 1.00 0.00 H new ATOM 77 N CYS A 6 -1.623 6.468 -1.656 1.00 0.00 N ATOM 78 CA CYS A 6 -0.377 6.271 -2.451 1.00 0.00 C ATOM 79 C CYS A 6 -0.358 7.245 -3.633 1.00 0.00 C ATOM 80 O CYS A 6 0.610 7.326 -4.363 1.00 0.00 O ATOM 81 CB CYS A 6 -0.327 4.832 -2.972 1.00 0.00 C ATOM 82 SG CYS A 6 0.475 3.775 -1.740 1.00 0.00 S ATOM 0 H CYS A 6 -2.474 6.103 -2.083 1.00 0.00 H new ATOM 0 HA CYS A 6 0.489 6.459 -1.817 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -1.335 4.472 -3.175 1.00 0.00 H new ATOM 0 HB3 CYS A 6 0.221 4.793 -3.913 1.00 0.00 H new ATOM 87 N CYS A 7 -1.418 7.985 -3.833 1.00 0.00 N ATOM 88 CA CYS A 7 -1.450 8.945 -4.972 1.00 0.00 C ATOM 89 C CYS A 7 -1.354 10.375 -4.439 1.00 0.00 C ATOM 90 O CYS A 7 -0.794 11.247 -5.072 1.00 0.00 O ATOM 91 CB CYS A 7 -2.759 8.773 -5.744 1.00 0.00 C ATOM 92 SG CYS A 7 -2.682 9.718 -7.285 1.00 0.00 S ATOM 0 H CYS A 7 -2.260 7.965 -3.257 1.00 0.00 H new ATOM 0 HA CYS A 7 -0.608 8.750 -5.636 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -2.930 7.718 -5.960 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -3.598 9.114 -5.138 1.00 0.00 H new ATOM 97 N THR A 8 -1.894 10.623 -3.278 1.00 0.00 N ATOM 98 CA THR A 8 -1.828 11.997 -2.706 1.00 0.00 C ATOM 99 C THR A 8 -0.474 12.197 -2.020 1.00 0.00 C ATOM 100 O THR A 8 -0.244 13.190 -1.357 1.00 0.00 O ATOM 101 CB THR A 8 -2.957 12.178 -1.687 1.00 0.00 C ATOM 102 OG1 THR A 8 -3.104 13.558 -1.385 1.00 0.00 O ATOM 103 CG2 THR A 8 -2.626 11.407 -0.412 1.00 0.00 C ATOM 0 H THR A 8 -2.378 9.935 -2.701 1.00 0.00 H new ATOM 0 HA THR A 8 -1.940 12.732 -3.503 1.00 0.00 H new ATOM 0 HB THR A 8 -3.888 11.797 -2.106 1.00 0.00 H new ATOM 0 HG1 THR A 8 -2.224 13.947 -1.197 1.00 0.00 H new ATOM 0 HG21 THR A 8 -3.431 11.537 0.311 1.00 0.00 H new ATOM 0 HG22 THR A 8 -2.516 10.348 -0.645 1.00 0.00 H new ATOM 0 HG23 THR A 8 -1.694 11.784 0.010 1.00 0.00 H new ATOM 111 N SER A 9 0.423 11.260 -2.174 1.00 0.00 N ATOM 112 CA SER A 9 1.761 11.392 -1.533 1.00 0.00 C ATOM 113 C SER A 9 2.706 10.339 -2.118 1.00 0.00 C ATOM 114 O SER A 9 2.523 9.876 -3.227 1.00 0.00 O ATOM 115 CB SER A 9 1.626 11.176 -0.026 1.00 0.00 C ATOM 116 OG SER A 9 2.836 11.561 0.614 1.00 0.00 O ATOM 0 H SER A 9 0.285 10.408 -2.717 1.00 0.00 H new ATOM 0 HA SER A 9 2.162 12.388 -1.721 1.00 0.00 H new ATOM 0 HB2 SER A 9 0.793 11.761 0.364 1.00 0.00 H new ATOM 0 HB3 SER A 9 1.407 10.129 0.185 1.00 0.00 H new ATOM 0 HG SER A 9 2.752 11.425 1.581 1.00 0.00 H new ATOM 122 N ILE A 10 3.714 9.955 -1.384 1.00 0.00 N ATOM 123 CA ILE A 10 4.665 8.934 -1.899 1.00 0.00 C ATOM 124 C ILE A 10 4.211 7.542 -1.454 1.00 0.00 C ATOM 125 O ILE A 10 3.983 7.299 -0.286 1.00 0.00 O ATOM 126 CB ILE A 10 6.058 9.221 -1.342 1.00 0.00 C ATOM 127 CG1 ILE A 10 6.484 10.634 -1.747 1.00 0.00 C ATOM 128 CG2 ILE A 10 7.052 8.208 -1.906 1.00 0.00 C ATOM 129 CD1 ILE A 10 6.698 10.689 -3.261 1.00 0.00 C ATOM 0 H ILE A 10 3.919 10.306 -0.448 1.00 0.00 H new ATOM 0 HA ILE A 10 4.691 8.972 -2.988 1.00 0.00 H new ATOM 0 HB ILE A 10 6.039 9.143 -0.255 1.00 0.00 H new ATOM 0 HG12 ILE A 10 5.721 11.354 -1.451 1.00 0.00 H new ATOM 0 HG13 ILE A 10 7.402 10.911 -1.229 1.00 0.00 H new ATOM 0 HG21 ILE A 10 8.046 8.413 -1.508 1.00 0.00 H new ATOM 0 HG22 ILE A 10 6.747 7.201 -1.620 1.00 0.00 H new ATOM 0 HG23 ILE A 10 7.073 8.285 -2.993 1.00 0.00 H new ATOM 0 HD11 ILE A 10 7.001 11.695 -3.549 1.00 0.00 H new ATOM 0 HD12 ILE A 10 7.476 9.980 -3.544 1.00 0.00 H new ATOM 0 HD13 ILE A 10 5.769 10.430 -3.769 1.00 0.00 H new ATOM 141 N CYS A 11 4.076 6.626 -2.375 1.00 0.00 N ATOM 142 CA CYS A 11 3.635 5.253 -1.998 1.00 0.00 C ATOM 143 C CYS A 11 4.840 4.436 -1.528 1.00 0.00 C ATOM 144 O CYS A 11 5.688 4.055 -2.312 1.00 0.00 O ATOM 145 CB CYS A 11 2.999 4.571 -3.211 1.00 0.00 C ATOM 146 SG CYS A 11 2.124 3.079 -2.678 1.00 0.00 S ATOM 0 H CYS A 11 4.252 6.769 -3.370 1.00 0.00 H new ATOM 0 HA CYS A 11 2.905 5.317 -1.191 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.307 5.254 -3.704 1.00 0.00 H new ATOM 0 HB3 CYS A 11 3.767 4.314 -3.940 1.00 0.00 H new ATOM 151 N SER A 12 4.923 4.165 -0.255 1.00 0.00 N ATOM 152 CA SER A 12 6.072 3.374 0.265 1.00 0.00 C ATOM 153 C SER A 12 5.694 1.892 0.304 1.00 0.00 C ATOM 154 O SER A 12 4.779 1.494 0.997 1.00 0.00 O ATOM 155 CB SER A 12 6.422 3.851 1.675 1.00 0.00 C ATOM 156 OG SER A 12 6.468 5.272 1.693 1.00 0.00 O ATOM 0 H SER A 12 4.244 4.458 0.448 1.00 0.00 H new ATOM 0 HA SER A 12 6.934 3.511 -0.388 1.00 0.00 H new ATOM 0 HB2 SER A 12 5.680 3.491 2.388 1.00 0.00 H new ATOM 0 HB3 SER A 12 7.384 3.441 1.982 1.00 0.00 H new ATOM 0 HG SER A 12 6.690 5.581 2.596 1.00 0.00 H new ATOM 162 N LEU A 13 6.391 1.072 -0.436 1.00 0.00 N ATOM 163 CA LEU A 13 6.075 -0.382 -0.445 1.00 0.00 C ATOM 164 C LEU A 13 5.795 -0.854 0.983 1.00 0.00 C ATOM 165 O LEU A 13 4.891 -1.630 1.225 1.00 0.00 O ATOM 166 CB LEU A 13 7.265 -1.159 -1.012 1.00 0.00 C ATOM 167 CG LEU A 13 7.653 -0.578 -2.372 1.00 0.00 C ATOM 168 CD1 LEU A 13 8.953 0.216 -2.234 1.00 0.00 C ATOM 169 CD2 LEU A 13 7.856 -1.717 -3.374 1.00 0.00 C ATOM 0 H LEU A 13 7.168 1.349 -1.036 1.00 0.00 H new ATOM 0 HA LEU A 13 5.196 -0.557 -1.065 1.00 0.00 H new ATOM 0 HB2 LEU A 13 8.110 -1.102 -0.326 1.00 0.00 H new ATOM 0 HB3 LEU A 13 7.009 -2.213 -1.115 1.00 0.00 H new ATOM 0 HG LEU A 13 6.860 0.081 -2.726 1.00 0.00 H new ATOM 0 HD11 LEU A 13 9.231 0.631 -3.203 1.00 0.00 H new ATOM 0 HD12 LEU A 13 8.810 1.027 -1.520 1.00 0.00 H new ATOM 0 HD13 LEU A 13 9.746 -0.443 -1.881 1.00 0.00 H new ATOM 0 HD21 LEU A 13 8.133 -1.303 -4.344 1.00 0.00 H new ATOM 0 HD22 LEU A 13 8.650 -2.375 -3.021 1.00 0.00 H new ATOM 0 HD23 LEU A 13 6.931 -2.284 -3.472 1.00 0.00 H new ATOM 181 N TYR A 14 6.567 -0.395 1.930 1.00 0.00 N ATOM 182 CA TYR A 14 6.348 -0.815 3.339 1.00 0.00 C ATOM 183 C TYR A 14 4.856 -0.748 3.666 1.00 0.00 C ATOM 184 O TYR A 14 4.256 -1.720 4.085 1.00 0.00 O ATOM 185 CB TYR A 14 7.115 0.119 4.276 1.00 0.00 C ATOM 186 CG TYR A 14 8.427 -0.555 4.700 1.00 0.00 C ATOM 187 CD1 TYR A 14 9.510 -0.649 3.799 1.00 0.00 C ATOM 188 CD2 TYR A 14 8.568 -1.097 5.996 1.00 0.00 C ATOM 189 CE1 TYR A 14 10.704 -1.268 4.193 1.00 0.00 C ATOM 190 CE2 TYR A 14 9.766 -1.712 6.379 1.00 0.00 C ATOM 191 CZ TYR A 14 10.832 -1.797 5.480 1.00 0.00 C ATOM 192 OH TYR A 14 12.010 -2.403 5.862 1.00 0.00 O ATOM 0 H TYR A 14 7.341 0.254 1.786 1.00 0.00 H new ATOM 0 HA TYR A 14 6.704 -1.837 3.471 1.00 0.00 H new ATOM 0 HB2 TYR A 14 7.324 1.064 3.775 1.00 0.00 H new ATOM 0 HB3 TYR A 14 6.511 0.349 5.153 1.00 0.00 H new ATOM 0 HD1 TYR A 14 9.418 -0.242 2.803 1.00 0.00 H new ATOM 0 HD2 TYR A 14 7.747 -1.037 6.696 1.00 0.00 H new ATOM 0 HE1 TYR A 14 11.529 -1.336 3.499 1.00 0.00 H new ATOM 0 HE2 TYR A 14 9.866 -2.122 7.373 1.00 0.00 H new ATOM 0 HH TYR A 14 11.932 -2.715 6.788 1.00 0.00 H new ATOM 202 N GLN A 15 4.250 0.392 3.480 1.00 0.00 N ATOM 203 CA GLN A 15 2.799 0.524 3.781 1.00 0.00 C ATOM 204 C GLN A 15 2.008 -0.463 2.919 1.00 0.00 C ATOM 205 O GLN A 15 1.009 -1.009 3.343 1.00 0.00 O ATOM 206 CB GLN A 15 2.344 1.952 3.475 1.00 0.00 C ATOM 207 CG GLN A 15 3.183 2.940 4.289 1.00 0.00 C ATOM 208 CD GLN A 15 2.260 3.832 5.123 1.00 0.00 C ATOM 209 OE1 GLN A 15 1.148 3.453 5.433 1.00 0.00 O ATOM 210 NE2 GLN A 15 2.678 5.009 5.503 1.00 0.00 N ATOM 0 H GLN A 15 4.699 1.239 3.132 1.00 0.00 H new ATOM 0 HA GLN A 15 2.623 0.306 4.834 1.00 0.00 H new ATOM 0 HB2 GLN A 15 2.451 2.159 2.410 1.00 0.00 H new ATOM 0 HB3 GLN A 15 1.288 2.069 3.718 1.00 0.00 H new ATOM 0 HG2 GLN A 15 3.869 2.399 4.941 1.00 0.00 H new ATOM 0 HG3 GLN A 15 3.791 3.551 3.623 1.00 0.00 H new ATOM 0 HE21 GLN A 15 3.612 5.327 5.243 1.00 0.00 H new ATOM 0 HE22 GLN A 15 2.071 5.610 6.060 1.00 0.00 H new ATOM 219 N LEU A 16 2.446 -0.696 1.712 1.00 0.00 N ATOM 220 CA LEU A 16 1.715 -1.647 0.826 1.00 0.00 C ATOM 221 C LEU A 16 1.825 -3.059 1.391 1.00 0.00 C ATOM 222 O LEU A 16 0.895 -3.839 1.324 1.00 0.00 O ATOM 223 CB LEU A 16 2.319 -1.608 -0.578 1.00 0.00 C ATOM 224 CG LEU A 16 2.381 -0.160 -1.068 1.00 0.00 C ATOM 225 CD1 LEU A 16 2.917 -0.127 -2.502 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.980 0.453 -1.035 1.00 0.00 C ATOM 0 H LEU A 16 3.277 -0.270 1.301 1.00 0.00 H new ATOM 0 HA LEU A 16 0.665 -1.359 0.775 1.00 0.00 H new ATOM 0 HB2 LEU A 16 3.319 -2.042 -0.567 1.00 0.00 H new ATOM 0 HB3 LEU A 16 1.718 -2.208 -1.261 1.00 0.00 H new ATOM 0 HG LEU A 16 3.043 0.412 -0.419 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.961 0.905 -2.850 1.00 0.00 H new ATOM 0 HD12 LEU A 16 3.916 -0.561 -2.527 1.00 0.00 H new ATOM 0 HD13 LEU A 16 2.256 -0.701 -3.151 1.00 0.00 H new ATOM 0 HD21 LEU A 16 1.026 1.484 -1.384 1.00 0.00 H new ATOM 0 HD22 LEU A 16 0.317 -0.120 -1.683 1.00 0.00 H new ATOM 0 HD23 LEU A 16 0.598 0.432 -0.014 1.00 0.00 H new ATOM 238 N GLU A 17 2.945 -3.393 1.954 1.00 0.00 N ATOM 239 CA GLU A 17 3.100 -4.755 2.530 1.00 0.00 C ATOM 240 C GLU A 17 1.884 -5.049 3.409 1.00 0.00 C ATOM 241 O GLU A 17 1.505 -6.187 3.615 1.00 0.00 O ATOM 242 CB GLU A 17 4.376 -4.819 3.372 1.00 0.00 C ATOM 243 CG GLU A 17 5.455 -5.584 2.603 1.00 0.00 C ATOM 244 CD GLU A 17 6.152 -6.570 3.542 1.00 0.00 C ATOM 245 OE1 GLU A 17 6.920 -6.120 4.377 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.905 -7.758 3.411 1.00 0.00 O ATOM 0 H GLU A 17 3.760 -2.786 2.042 1.00 0.00 H new ATOM 0 HA GLU A 17 3.171 -5.493 1.731 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.723 -3.812 3.603 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.173 -5.312 4.323 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.009 -6.118 1.764 1.00 0.00 H new ATOM 0 HG3 GLU A 17 6.182 -4.887 2.186 1.00 0.00 H new ATOM 253 N ASN A 18 1.264 -4.018 3.914 1.00 0.00 N ATOM 254 CA ASN A 18 0.063 -4.203 4.775 1.00 0.00 C ATOM 255 C ASN A 18 -1.179 -4.373 3.900 1.00 0.00 C ATOM 256 O ASN A 18 -2.297 -4.280 4.368 1.00 0.00 O ATOM 257 CB ASN A 18 -0.112 -2.981 5.678 1.00 0.00 C ATOM 258 CG ASN A 18 0.873 -3.063 6.846 1.00 0.00 C ATOM 259 OD1 ASN A 18 1.773 -2.254 6.955 1.00 0.00 O ATOM 260 ND2 ASN A 18 0.741 -4.014 7.730 1.00 0.00 N ATOM 0 H ASN A 18 1.541 -3.048 3.765 1.00 0.00 H new ATOM 0 HA ASN A 18 0.195 -5.094 5.389 1.00 0.00 H new ATOM 0 HB2 ASN A 18 0.058 -2.067 5.108 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -1.134 -2.937 6.053 1.00 0.00 H new ATOM 0 HD21 ASN A 18 1.393 -4.078 8.512 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -0.014 -4.693 7.639 1.00 0.00 H new ATOM 267 N TYR A 19 -0.996 -4.652 2.640 1.00 0.00 N ATOM 268 CA TYR A 19 -2.163 -4.862 1.745 1.00 0.00 C ATOM 269 C TYR A 19 -1.943 -6.197 1.055 1.00 0.00 C ATOM 270 O TYR A 19 -2.463 -6.464 -0.011 1.00 0.00 O ATOM 271 CB TYR A 19 -2.231 -3.752 0.693 1.00 0.00 C ATOM 272 CG TYR A 19 -2.457 -2.398 1.376 1.00 0.00 C ATOM 273 CD1 TYR A 19 -1.469 -1.844 2.220 1.00 0.00 C ATOM 274 CD2 TYR A 19 -3.655 -1.683 1.166 1.00 0.00 C ATOM 275 CE1 TYR A 19 -1.680 -0.602 2.833 1.00 0.00 C ATOM 276 CE2 TYR A 19 -3.856 -0.444 1.785 1.00 0.00 C ATOM 277 CZ TYR A 19 -2.871 0.096 2.615 1.00 0.00 C ATOM 278 OH TYR A 19 -3.074 1.318 3.222 1.00 0.00 O ATOM 0 H TYR A 19 -0.084 -4.744 2.192 1.00 0.00 H new ATOM 0 HA TYR A 19 -3.094 -4.849 2.312 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -1.306 -3.728 0.117 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -3.039 -3.954 -0.010 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -0.547 -2.380 2.393 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -4.421 -2.094 0.525 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -0.920 -0.183 3.476 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -4.776 0.097 1.620 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.952 1.669 2.965 1.00 0.00 H new ATOM 288 N CYS A 20 -1.138 -7.025 1.658 1.00 0.00 N ATOM 289 CA CYS A 20 -0.824 -8.335 1.059 1.00 0.00 C ATOM 290 C CYS A 20 -1.491 -9.453 1.865 1.00 0.00 C ATOM 291 O CYS A 20 -1.092 -9.757 2.971 1.00 0.00 O ATOM 292 CB CYS A 20 0.691 -8.506 1.083 1.00 0.00 C ATOM 293 SG CYS A 20 1.479 -6.952 0.595 1.00 0.00 S ATOM 0 H CYS A 20 -0.682 -6.840 2.552 1.00 0.00 H new ATOM 0 HA CYS A 20 -1.196 -8.385 0.036 1.00 0.00 H new ATOM 0 HB2 CYS A 20 1.020 -8.795 2.081 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.989 -9.306 0.405 1.00 0.00 H new ATOM 366 N GLN B 4 7.964 8.177 -5.412 1.00 0.00 N ATOM 367 CA GLN B 4 7.126 8.676 -6.538 1.00 0.00 C ATOM 368 C GLN B 4 5.648 8.475 -6.200 1.00 0.00 C ATOM 369 O GLN B 4 5.304 7.970 -5.149 1.00 0.00 O ATOM 370 CB GLN B 4 7.468 7.897 -7.812 1.00 0.00 C ATOM 371 CG GLN B 4 8.426 8.723 -8.673 1.00 0.00 C ATOM 372 CD GLN B 4 7.646 9.404 -9.798 1.00 0.00 C ATOM 373 OE1 GLN B 4 6.709 8.842 -10.330 1.00 0.00 O ATOM 374 NE2 GLN B 4 7.994 10.601 -10.185 1.00 0.00 N ATOM 0 HA GLN B 4 7.322 9.736 -6.696 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.925 6.941 -7.555 1.00 0.00 H new ATOM 0 HB3 GLN B 4 6.559 7.676 -8.371 1.00 0.00 H new ATOM 0 HG2 GLN B 4 8.928 9.471 -8.060 1.00 0.00 H new ATOM 0 HG3 GLN B 4 9.201 8.081 -9.091 1.00 0.00 H new ATOM 0 HE21 GLN B 4 8.780 11.073 -9.739 1.00 0.00 H new ATOM 0 HE22 GLN B 4 7.479 11.065 -10.934 1.00 0.00 H new ATOM 383 N HIS B 5 4.768 8.868 -7.082 1.00 0.00 N ATOM 384 CA HIS B 5 3.314 8.700 -6.811 1.00 0.00 C ATOM 385 C HIS B 5 2.802 7.456 -7.532 1.00 0.00 C ATOM 386 O HIS B 5 3.176 7.175 -8.653 1.00 0.00 O ATOM 387 CB HIS B 5 2.552 9.930 -7.306 1.00 0.00 C ATOM 388 CG HIS B 5 2.574 10.995 -6.246 1.00 0.00 C ATOM 389 ND1 HIS B 5 1.639 11.926 -5.888 1.00 0.00 N flip ATOM 390 CD2 HIS B 5 3.668 11.171 -5.424 1.00 0.00 C flip ATOM 391 CE1 HIS B 5 2.139 12.681 -4.849 1.00 0.00 C flip ATOM 392 NE2 HIS B 5 3.370 12.188 -4.602 1.00 0.00 N flip ATOM 0 H HIS B 5 4.995 9.298 -7.978 1.00 0.00 H new ATOM 0 HA HIS B 5 3.157 8.588 -5.738 1.00 0.00 H new ATOM 0 HB2 HIS B 5 3.005 10.306 -8.224 1.00 0.00 H new ATOM 0 HB3 HIS B 5 1.523 9.661 -7.545 1.00 0.00 H new ATOM 0 HD1 HIS B 5 0.722 12.043 -6.319 1.00 0.00 H new ATOM 0 HD2 HIS B 5 4.585 10.601 -5.439 1.00 0.00 H new ATOM 0 HE1 HIS B 5 1.648 13.497 -4.339 1.00 0.00 H new ATOM 400 N LEU B 6 1.961 6.701 -6.887 1.00 0.00 N ATOM 401 CA LEU B 6 1.435 5.463 -7.516 1.00 0.00 C ATOM 402 C LEU B 6 -0.091 5.521 -7.563 1.00 0.00 C ATOM 403 O LEU B 6 -0.766 5.196 -6.608 1.00 0.00 O ATOM 404 CB LEU B 6 1.878 4.254 -6.693 1.00 0.00 C ATOM 405 CG LEU B 6 3.403 4.140 -6.739 1.00 0.00 C ATOM 406 CD1 LEU B 6 3.871 4.145 -8.194 1.00 0.00 C ATOM 407 CD2 LEU B 6 4.033 5.322 -6.002 1.00 0.00 C ATOM 0 H LEU B 6 1.614 6.890 -5.947 1.00 0.00 H new ATOM 0 HA LEU B 6 1.822 5.375 -8.531 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.541 4.359 -5.662 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.422 3.345 -7.086 1.00 0.00 H new ATOM 0 HG LEU B 6 3.707 3.210 -6.258 1.00 0.00 H new ATOM 0 HD11 LEU B 6 4.957 4.064 -8.227 1.00 0.00 H new ATOM 0 HD12 LEU B 6 3.428 3.300 -8.722 1.00 0.00 H new ATOM 0 HD13 LEU B 6 3.562 5.074 -8.672 1.00 0.00 H new ATOM 0 HD21 LEU B 6 5.119 5.236 -6.038 1.00 0.00 H new ATOM 0 HD22 LEU B 6 3.727 6.253 -6.479 1.00 0.00 H new ATOM 0 HD23 LEU B 6 3.703 5.321 -4.963 1.00 0.00 H new ATOM 419 N CYS B 7 -0.634 5.934 -8.670 1.00 0.00 N ATOM 420 CA CYS B 7 -2.114 6.015 -8.789 1.00 0.00 C ATOM 421 C CYS B 7 -2.599 4.984 -9.811 1.00 0.00 C ATOM 422 O CYS B 7 -1.975 4.766 -10.831 1.00 0.00 O ATOM 423 CB CYS B 7 -2.518 7.419 -9.247 1.00 0.00 C ATOM 424 SG CYS B 7 -1.441 8.645 -8.464 1.00 0.00 S ATOM 0 H CYS B 7 -0.116 6.220 -9.501 1.00 0.00 H new ATOM 0 HA CYS B 7 -2.567 5.808 -7.819 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -2.443 7.494 -10.332 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -3.558 7.613 -8.985 1.00 0.00 H new ATOM 429 N GLY B 8 -3.707 4.346 -9.546 1.00 0.00 N ATOM 430 CA GLY B 8 -4.228 3.328 -10.503 1.00 0.00 C ATOM 431 C GLY B 8 -3.390 2.053 -10.400 1.00 0.00 C ATOM 432 O GLY B 8 -3.074 1.588 -9.323 1.00 0.00 O ATOM 0 H GLY B 8 -4.273 4.485 -8.709 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -5.273 3.108 -10.283 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.192 3.718 -11.520 1.00 0.00 H new ATOM 436 N SER B 9 -3.022 1.481 -11.510 1.00 0.00 N ATOM 437 CA SER B 9 -2.204 0.240 -11.456 1.00 0.00 C ATOM 438 C SER B 9 -0.808 0.575 -10.930 1.00 0.00 C ATOM 439 O SER B 9 -0.005 -0.301 -10.673 1.00 0.00 O ATOM 440 CB SER B 9 -2.088 -0.363 -12.854 1.00 0.00 C ATOM 441 OG SER B 9 -2.884 0.391 -13.759 1.00 0.00 O ATOM 0 H SER B 9 -3.250 1.816 -12.446 1.00 0.00 H new ATOM 0 HA SER B 9 -2.684 -0.479 -10.792 1.00 0.00 H new ATOM 0 HB2 SER B 9 -1.047 -0.361 -13.178 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.416 -1.402 -12.842 1.00 0.00 H new ATOM 0 HG SER B 9 -2.810 0.007 -14.658 1.00 0.00 H new ATOM 447 N ASP B 10 -0.509 1.836 -10.769 1.00 0.00 N ATOM 448 CA ASP B 10 0.837 2.217 -10.261 1.00 0.00 C ATOM 449 C ASP B 10 0.980 1.764 -8.810 1.00 0.00 C ATOM 450 O ASP B 10 2.023 1.292 -8.399 1.00 0.00 O ATOM 451 CB ASP B 10 1.011 3.735 -10.346 1.00 0.00 C ATOM 452 CG ASP B 10 1.027 4.169 -11.813 1.00 0.00 C ATOM 453 OD1 ASP B 10 0.413 3.488 -12.618 1.00 0.00 O ATOM 454 OD2 ASP B 10 1.652 5.175 -12.106 1.00 0.00 O ATOM 0 H ASP B 10 -1.137 2.615 -10.967 1.00 0.00 H new ATOM 0 HA ASP B 10 1.602 1.735 -10.869 1.00 0.00 H new ATOM 0 HB2 ASP B 10 0.199 4.234 -9.818 1.00 0.00 H new ATOM 0 HB3 ASP B 10 1.939 4.033 -9.858 1.00 0.00 H new ATOM 459 N LEU B 11 -0.054 1.885 -8.028 1.00 0.00 N ATOM 460 CA LEU B 11 0.060 1.431 -6.622 1.00 0.00 C ATOM 461 C LEU B 11 -0.206 -0.072 -6.587 1.00 0.00 C ATOM 462 O LEU B 11 0.193 -0.761 -5.669 1.00 0.00 O ATOM 463 CB LEU B 11 -0.908 2.216 -5.717 1.00 0.00 C ATOM 464 CG LEU B 11 -2.234 1.476 -5.534 1.00 0.00 C ATOM 465 CD1 LEU B 11 -2.943 2.029 -4.302 1.00 0.00 C ATOM 466 CD2 LEU B 11 -3.106 1.699 -6.764 1.00 0.00 C ATOM 0 H LEU B 11 -0.958 2.272 -8.298 1.00 0.00 H new ATOM 0 HA LEU B 11 1.061 1.623 -6.237 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -0.445 2.380 -4.744 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -1.096 3.198 -6.150 1.00 0.00 H new ATOM 0 HG LEU B 11 -2.051 0.409 -5.406 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -3.890 1.508 -4.163 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.315 1.881 -3.424 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.132 3.094 -4.438 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.053 1.174 -6.639 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -3.296 2.765 -6.887 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -2.593 1.318 -7.647 1.00 0.00 H new ATOM 478 N VAL B 12 -0.848 -0.596 -7.600 1.00 0.00 N ATOM 479 CA VAL B 12 -1.092 -2.060 -7.625 1.00 0.00 C ATOM 480 C VAL B 12 0.185 -2.735 -8.136 1.00 0.00 C ATOM 481 O VAL B 12 0.602 -3.758 -7.632 1.00 0.00 O ATOM 482 CB VAL B 12 -2.304 -2.384 -8.526 1.00 0.00 C ATOM 483 CG1 VAL B 12 -1.867 -3.056 -9.833 1.00 0.00 C ATOM 484 CG2 VAL B 12 -3.241 -3.331 -7.777 1.00 0.00 C ATOM 0 H VAL B 12 -1.208 -0.076 -8.400 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.328 -2.432 -6.628 1.00 0.00 H new ATOM 0 HB VAL B 12 -2.808 -1.449 -8.770 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -2.745 -3.270 -10.443 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.199 -2.390 -10.379 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -1.346 -3.987 -9.607 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -4.100 -3.565 -8.406 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -2.709 -4.250 -7.532 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -3.583 -2.854 -6.859 1.00 0.00 H new ATOM 494 N GLU B 13 0.822 -2.155 -9.124 1.00 0.00 N ATOM 495 CA GLU B 13 2.080 -2.763 -9.636 1.00 0.00 C ATOM 496 C GLU B 13 3.088 -2.802 -8.494 1.00 0.00 C ATOM 497 O GLU B 13 3.835 -3.750 -8.332 1.00 0.00 O ATOM 498 CB GLU B 13 2.641 -1.946 -10.809 1.00 0.00 C ATOM 499 CG GLU B 13 2.610 -0.450 -10.493 1.00 0.00 C ATOM 500 CD GLU B 13 3.986 -0.006 -9.993 1.00 0.00 C ATOM 501 OE1 GLU B 13 4.613 -0.773 -9.282 1.00 0.00 O ATOM 502 OE2 GLU B 13 4.390 1.095 -10.330 1.00 0.00 O ATOM 0 H GLU B 13 0.527 -1.297 -9.590 1.00 0.00 H new ATOM 0 HA GLU B 13 1.880 -3.771 -9.999 1.00 0.00 H new ATOM 0 HB2 GLU B 13 3.665 -2.257 -11.018 1.00 0.00 H new ATOM 0 HB3 GLU B 13 2.058 -2.144 -11.708 1.00 0.00 H new ATOM 0 HG2 GLU B 13 2.335 0.115 -11.384 1.00 0.00 H new ATOM 0 HG3 GLU B 13 1.852 -0.243 -9.737 1.00 0.00 H new ATOM 509 N ALA B 14 3.086 -1.791 -7.675 1.00 0.00 N ATOM 510 CA ALA B 14 4.011 -1.774 -6.516 1.00 0.00 C ATOM 511 C ALA B 14 3.577 -2.886 -5.564 1.00 0.00 C ATOM 512 O ALA B 14 4.381 -3.647 -5.065 1.00 0.00 O ATOM 513 CB ALA B 14 3.928 -0.420 -5.807 1.00 0.00 C ATOM 0 H ALA B 14 2.481 -0.974 -7.760 1.00 0.00 H new ATOM 0 HA ALA B 14 5.039 -1.929 -6.842 1.00 0.00 H new ATOM 0 HB1 ALA B 14 4.609 -0.412 -4.956 1.00 0.00 H new ATOM 0 HB2 ALA B 14 4.206 0.372 -6.502 1.00 0.00 H new ATOM 0 HB3 ALA B 14 2.909 -0.254 -5.457 1.00 0.00 H new ATOM 519 N LEU B 15 2.295 -2.996 -5.335 1.00 0.00 N ATOM 520 CA LEU B 15 1.783 -4.067 -4.446 1.00 0.00 C ATOM 521 C LEU B 15 2.210 -5.418 -5.019 1.00 0.00 C ATOM 522 O LEU B 15 2.568 -6.328 -4.299 1.00 0.00 O ATOM 523 CB LEU B 15 0.256 -3.990 -4.396 1.00 0.00 C ATOM 524 CG LEU B 15 -0.172 -3.155 -3.190 1.00 0.00 C ATOM 525 CD1 LEU B 15 -0.919 -1.906 -3.660 1.00 0.00 C ATOM 526 CD2 LEU B 15 -1.093 -3.989 -2.306 1.00 0.00 C ATOM 0 H LEU B 15 1.581 -2.384 -5.730 1.00 0.00 H new ATOM 0 HA LEU B 15 2.183 -3.948 -3.439 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -0.127 -3.545 -5.314 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.167 -4.992 -4.327 1.00 0.00 H new ATOM 0 HG LEU B 15 0.712 -2.854 -2.628 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -1.221 -1.316 -2.795 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -0.266 -1.309 -4.296 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -1.804 -2.202 -4.224 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -1.402 -3.399 -1.443 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -1.973 -4.287 -2.876 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -0.563 -4.879 -1.966 1.00 0.00 H new ATOM 538 N TYR B 16 2.181 -5.546 -6.318 1.00 0.00 N ATOM 539 CA TYR B 16 2.594 -6.827 -6.954 1.00 0.00 C ATOM 540 C TYR B 16 3.999 -7.189 -6.475 1.00 0.00 C ATOM 541 O TYR B 16 4.332 -8.344 -6.308 1.00 0.00 O ATOM 542 CB TYR B 16 2.609 -6.658 -8.475 1.00 0.00 C ATOM 543 CG TYR B 16 1.298 -7.196 -9.066 1.00 0.00 C ATOM 544 CD1 TYR B 16 0.855 -8.503 -8.762 1.00 0.00 C ATOM 545 CD2 TYR B 16 0.517 -6.394 -9.923 1.00 0.00 C ATOM 546 CE1 TYR B 16 -0.342 -8.988 -9.307 1.00 0.00 C ATOM 547 CE2 TYR B 16 -0.677 -6.889 -10.462 1.00 0.00 C ATOM 548 CZ TYR B 16 -1.104 -8.183 -10.156 1.00 0.00 C ATOM 549 OH TYR B 16 -2.281 -8.666 -10.690 1.00 0.00 O ATOM 0 H TYR B 16 1.888 -4.816 -6.967 1.00 0.00 H new ATOM 0 HA TYR B 16 1.893 -7.616 -6.682 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.731 -5.606 -8.733 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.458 -7.192 -8.902 1.00 0.00 H new ATOM 0 HD1 TYR B 16 1.441 -9.131 -8.107 1.00 0.00 H new ATOM 0 HD2 TYR B 16 0.841 -5.393 -10.165 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.676 -9.987 -9.069 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -1.270 -6.268 -11.117 1.00 0.00 H new ATOM 0 HH TYR B 16 -2.689 -7.979 -11.258 1.00 0.00 H new ATOM 559 N LEU B 17 4.829 -6.205 -6.255 1.00 0.00 N ATOM 560 CA LEU B 17 6.215 -6.491 -5.790 1.00 0.00 C ATOM 561 C LEU B 17 6.247 -6.556 -4.260 1.00 0.00 C ATOM 562 O LEU B 17 6.971 -7.341 -3.680 1.00 0.00 O ATOM 563 CB LEU B 17 7.153 -5.382 -6.273 1.00 0.00 C ATOM 564 CG LEU B 17 6.991 -5.197 -7.782 1.00 0.00 C ATOM 565 CD1 LEU B 17 7.809 -3.989 -8.241 1.00 0.00 C ATOM 566 CD2 LEU B 17 7.487 -6.451 -8.505 1.00 0.00 C ATOM 0 H LEU B 17 4.607 -5.217 -6.377 1.00 0.00 H new ATOM 0 HA LEU B 17 6.540 -7.449 -6.197 1.00 0.00 H new ATOM 0 HB2 LEU B 17 6.927 -4.450 -5.755 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.186 -5.636 -6.036 1.00 0.00 H new ATOM 0 HG LEU B 17 5.939 -5.033 -8.016 1.00 0.00 H new ATOM 0 HD11 LEU B 17 7.693 -3.858 -9.317 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.457 -3.095 -7.727 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.861 -4.152 -8.007 1.00 0.00 H new ATOM 0 HD21 LEU B 17 7.372 -6.320 -9.581 1.00 0.00 H new ATOM 0 HD22 LEU B 17 8.539 -6.615 -8.270 1.00 0.00 H new ATOM 0 HD23 LEU B 17 6.904 -7.313 -8.180 1.00 0.00 H new ATOM 578 N VAL B 18 5.472 -5.738 -3.598 1.00 0.00 N ATOM 579 CA VAL B 18 5.471 -5.758 -2.107 1.00 0.00 C ATOM 580 C VAL B 18 4.781 -7.029 -1.609 1.00 0.00 C ATOM 581 O VAL B 18 5.155 -7.603 -0.605 1.00 0.00 O ATOM 582 CB VAL B 18 4.740 -4.517 -1.572 1.00 0.00 C ATOM 583 CG1 VAL B 18 5.019 -3.325 -2.488 1.00 0.00 C ATOM 584 CG2 VAL B 18 3.229 -4.771 -1.528 1.00 0.00 C ATOM 0 H VAL B 18 4.842 -5.059 -4.024 1.00 0.00 H new ATOM 0 HA VAL B 18 6.499 -5.747 -1.745 1.00 0.00 H new ATOM 0 HB VAL B 18 5.099 -4.305 -0.565 1.00 0.00 H new ATOM 0 HG11 VAL B 18 4.500 -2.445 -2.108 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.091 -3.130 -2.516 1.00 0.00 H new ATOM 0 HG13 VAL B 18 4.665 -3.549 -3.494 1.00 0.00 H new ATOM 0 HG21 VAL B 18 2.722 -3.884 -1.147 1.00 0.00 H new ATOM 0 HG22 VAL B 18 2.868 -4.992 -2.532 1.00 0.00 H new ATOM 0 HG23 VAL B 18 3.021 -5.617 -0.873 1.00 0.00 H new ATOM 594 N CYS B 19 3.771 -7.463 -2.303 1.00 0.00 N ATOM 595 CA CYS B 19 3.042 -8.688 -1.875 1.00 0.00 C ATOM 596 C CYS B 19 3.464 -9.872 -2.746 1.00 0.00 C ATOM 597 O CYS B 19 3.291 -11.017 -2.379 1.00 0.00 O ATOM 598 CB CYS B 19 1.536 -8.459 -2.024 1.00 0.00 C ATOM 599 SG CYS B 19 1.103 -6.822 -1.384 1.00 0.00 S ATOM 0 H CYS B 19 3.416 -7.022 -3.151 1.00 0.00 H new ATOM 0 HA CYS B 19 3.280 -8.904 -0.834 1.00 0.00 H new ATOM 0 HB2 CYS B 19 1.248 -8.538 -3.072 1.00 0.00 H new ATOM 0 HB3 CYS B 19 0.986 -9.229 -1.483 1.00 0.00 H new ATOM 604 N GLY B 20 4.010 -9.607 -3.899 1.00 0.00 N ATOM 605 CA GLY B 20 4.435 -10.722 -4.792 1.00 0.00 C ATOM 606 C GLY B 20 3.268 -11.694 -4.971 1.00 0.00 C ATOM 607 O GLY B 20 3.450 -12.846 -5.309 1.00 0.00 O ATOM 0 H GLY B 20 4.181 -8.669 -4.262 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.749 -10.330 -5.759 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.293 -11.240 -4.364 1.00 0.00 H new ATOM 626 N ARG B 22 0.359 -13.849 -3.277 1.00 0.00 N ATOM 627 CA ARG B 22 -0.078 -14.388 -1.953 1.00 0.00 C ATOM 628 C ARG B 22 -1.151 -13.485 -1.334 1.00 0.00 C ATOM 629 O ARG B 22 -1.261 -13.376 -0.129 1.00 0.00 O ATOM 630 CB ARG B 22 1.131 -14.490 -1.012 1.00 0.00 C ATOM 631 CG ARG B 22 1.521 -13.104 -0.487 1.00 0.00 C ATOM 632 CD ARG B 22 1.599 -13.145 1.039 1.00 0.00 C ATOM 633 NE ARG B 22 2.854 -12.482 1.491 1.00 0.00 N ATOM 634 CZ ARG B 22 3.173 -12.486 2.756 1.00 0.00 C ATOM 635 NH1 ARG B 22 2.622 -13.352 3.564 1.00 0.00 N ATOM 636 NH2 ARG B 22 4.040 -11.626 3.216 1.00 0.00 N ATOM 0 HA ARG B 22 -0.505 -15.380 -2.100 1.00 0.00 H new ATOM 0 HB2 ARG B 22 0.894 -15.149 -0.176 1.00 0.00 H new ATOM 0 HB3 ARG B 22 1.974 -14.936 -1.540 1.00 0.00 H new ATOM 0 HG2 ARG B 22 2.482 -12.802 -0.904 1.00 0.00 H new ATOM 0 HG3 ARG B 22 0.788 -12.363 -0.805 1.00 0.00 H new ATOM 0 HD2 ARG B 22 0.734 -12.643 1.471 1.00 0.00 H new ATOM 0 HD3 ARG B 22 1.575 -14.178 1.387 1.00 0.00 H new ATOM 0 HE ARG B 22 3.463 -12.025 0.812 1.00 0.00 H new ATOM 0 HH11 ARG B 22 1.943 -14.024 3.206 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.870 -13.356 4.553 1.00 0.00 H new ATOM 0 HH21 ARG B 22 4.470 -10.949 2.586 1.00 0.00 H new ATOM 0 HH22 ARG B 22 4.288 -11.631 4.205 1.00 0.00 H new ATOM 650 N GLY B 23 -1.945 -12.841 -2.146 1.00 0.00 N ATOM 651 CA GLY B 23 -3.008 -11.951 -1.597 1.00 0.00 C ATOM 652 C GLY B 23 -2.664 -10.485 -1.877 1.00 0.00 C ATOM 653 O GLY B 23 -1.578 -10.024 -1.589 1.00 0.00 O ATOM 0 H GLY B 23 -1.904 -12.892 -3.164 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -3.969 -12.199 -2.047 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -3.108 -12.110 -0.523 1.00 0.00 H new ATOM 657 N PHE B 24 -3.591 -9.751 -2.431 1.00 0.00 N ATOM 658 CA PHE B 24 -3.340 -8.310 -2.729 1.00 0.00 C ATOM 659 C PHE B 24 -4.592 -7.718 -3.386 1.00 0.00 C ATOM 660 O PHE B 24 -5.064 -8.208 -4.392 1.00 0.00 O ATOM 661 CB PHE B 24 -2.120 -8.175 -3.660 1.00 0.00 C ATOM 662 CG PHE B 24 -2.542 -8.244 -5.113 1.00 0.00 C ATOM 663 CD1 PHE B 24 -2.908 -9.472 -5.680 1.00 0.00 C ATOM 664 CD2 PHE B 24 -2.570 -7.078 -5.892 1.00 0.00 C ATOM 665 CE1 PHE B 24 -3.300 -9.534 -7.023 1.00 0.00 C ATOM 666 CE2 PHE B 24 -2.963 -7.142 -7.235 1.00 0.00 C ATOM 667 CZ PHE B 24 -3.328 -8.370 -7.801 1.00 0.00 C ATOM 0 H PHE B 24 -4.517 -10.089 -2.692 1.00 0.00 H new ATOM 0 HA PHE B 24 -3.127 -7.767 -1.808 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -1.613 -7.229 -3.468 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -1.404 -8.969 -3.446 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -2.888 -10.371 -5.081 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -2.289 -6.131 -5.456 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -3.581 -10.481 -7.459 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -2.985 -6.244 -7.834 1.00 0.00 H new ATOM 0 HZ PHE B 24 -3.631 -8.419 -8.837 1.00 0.00 H new ATOM 677 N PHE B 25 -5.143 -6.680 -2.820 1.00 0.00 N ATOM 678 CA PHE B 25 -6.370 -6.081 -3.417 1.00 0.00 C ATOM 679 C PHE B 25 -6.104 -4.635 -3.840 1.00 0.00 C ATOM 680 O PHE B 25 -6.687 -4.144 -4.784 1.00 0.00 O ATOM 681 CB PHE B 25 -7.501 -6.108 -2.386 1.00 0.00 C ATOM 682 CG PHE B 25 -8.489 -7.224 -2.753 1.00 0.00 C ATOM 683 CD1 PHE B 25 -9.213 -7.168 -3.966 1.00 0.00 C ATOM 684 CD2 PHE B 25 -8.686 -8.322 -1.891 1.00 0.00 C ATOM 685 CE1 PHE B 25 -10.112 -8.190 -4.298 1.00 0.00 C ATOM 686 CE2 PHE B 25 -9.587 -9.338 -2.233 1.00 0.00 C ATOM 687 CZ PHE B 25 -10.299 -9.271 -3.434 1.00 0.00 C ATOM 0 H PHE B 25 -4.800 -6.223 -1.975 1.00 0.00 H new ATOM 0 HA PHE B 25 -6.655 -6.660 -4.296 1.00 0.00 H new ATOM 0 HB2 PHE B 25 -7.096 -6.277 -1.388 1.00 0.00 H new ATOM 0 HB3 PHE B 25 -8.012 -5.146 -2.363 1.00 0.00 H new ATOM 0 HD1 PHE B 25 -9.073 -6.335 -4.639 1.00 0.00 H new ATOM 0 HD2 PHE B 25 -8.139 -8.380 -0.962 1.00 0.00 H new ATOM 0 HE1 PHE B 25 -10.663 -8.142 -5.226 1.00 0.00 H new ATOM 0 HE2 PHE B 25 -9.732 -10.176 -1.567 1.00 0.00 H new ATOM 0 HZ PHE B 25 -10.994 -10.056 -3.694 1.00 0.00 H new ATOM 697 N TYR B 26 -5.241 -3.944 -3.147 1.00 0.00 N ATOM 698 CA TYR B 26 -4.959 -2.529 -3.519 1.00 0.00 C ATOM 699 C TYR B 26 -6.161 -1.655 -3.120 1.00 0.00 C ATOM 700 O TYR B 26 -6.176 -0.463 -3.349 1.00 0.00 O ATOM 701 CB TYR B 26 -4.680 -2.457 -5.040 1.00 0.00 C ATOM 702 CG TYR B 26 -5.595 -1.426 -5.723 1.00 0.00 C ATOM 703 CD1 TYR B 26 -5.269 -0.054 -5.701 1.00 0.00 C ATOM 704 CD2 TYR B 26 -6.775 -1.839 -6.374 1.00 0.00 C ATOM 705 CE1 TYR B 26 -6.108 0.879 -6.319 1.00 0.00 C ATOM 706 CE2 TYR B 26 -7.607 -0.897 -6.990 1.00 0.00 C ATOM 707 CZ TYR B 26 -7.274 0.458 -6.963 1.00 0.00 C ATOM 708 OH TYR B 26 -8.098 1.383 -7.572 1.00 0.00 O ATOM 0 H TYR B 26 -4.721 -4.296 -2.343 1.00 0.00 H new ATOM 0 HA TYR B 26 -4.080 -2.156 -2.992 1.00 0.00 H new ATOM 0 HB2 TYR B 26 -3.637 -2.190 -5.209 1.00 0.00 H new ATOM 0 HB3 TYR B 26 -4.835 -3.438 -5.488 1.00 0.00 H new ATOM 0 HD1 TYR B 26 -4.368 0.277 -5.205 1.00 0.00 H new ATOM 0 HD2 TYR B 26 -7.038 -2.886 -6.398 1.00 0.00 H new ATOM 0 HE1 TYR B 26 -5.854 1.928 -6.298 1.00 0.00 H new ATOM 0 HE2 TYR B 26 -8.509 -1.220 -7.488 1.00 0.00 H new ATOM 0 HH TYR B 26 -8.865 0.924 -7.974 1.00 0.00 H new