USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 277 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 38:sc= 0.924 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= -0.318 X(o=-0.32,f=-0.57) USER MOD Single : A 18 ASN : amide:sc= -0.512 K(o=-0.51,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0106 USER MOD Single : B 3 ASN : amide:sc= -0.107 K(o=-0.11,f=-2.9!) USER MOD Single : B 4 GLN : amide:sc= 0.252 X(o=0.25,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.22 K(o=0.22,f=-1.2) USER MOD Single : B 9 SER OG : rot 180:sc= 0.011 USER MOD Single : B 10 HIS : no HD1:sc= -0.207 X(o=-0.21,f=-0.066) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD Single : B 19 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 9 N ILE A 2 2.295 -0.371 -2.678 1.00 25.00 N ATOM 10 CA ILE A 2 1.358 -0.751 -3.744 1.00 25.00 C ATOM 11 C ILE A 2 1.332 -2.286 -3.943 1.00 25.00 C ATOM 12 O ILE A 2 0.291 -2.863 -4.192 1.00 25.00 O ATOM 13 CB ILE A 2 1.699 0.005 -5.087 1.00 25.00 C ATOM 14 CG1 ILE A 2 0.657 -0.287 -6.175 1.00 25.00 C ATOM 15 CG2 ILE A 2 3.120 -0.362 -5.606 1.00 25.00 C ATOM 16 CD1 ILE A 2 -0.692 0.342 -5.932 1.00 25.00 C ATOM 0 HA ILE A 2 0.356 -0.447 -3.440 1.00 25.00 H new ATOM 0 HB ILE A 2 1.678 1.071 -4.861 1.00 25.00 H new ATOM 0 HG12 ILE A 2 1.041 0.065 -7.132 1.00 25.00 H new ATOM 0 HG13 ILE A 2 0.531 -1.366 -6.260 1.00 25.00 H new ATOM 0 HG21 ILE A 2 3.320 0.177 -6.532 1.00 25.00 H new ATOM 0 HG22 ILE A 2 3.863 -0.086 -4.858 1.00 25.00 H new ATOM 0 HG23 ILE A 2 3.174 -1.435 -5.792 1.00 25.00 H new ATOM 0 HD11 ILE A 2 -1.366 0.084 -6.749 1.00 25.00 H new ATOM 0 HD12 ILE A 2 -1.102 -0.028 -4.992 1.00 25.00 H new ATOM 0 HD13 ILE A 2 -0.584 1.425 -5.879 1.00 25.00 H new ATOM 28 N VAL A 3 2.477 -2.937 -3.762 1.00 25.00 N ATOM 29 CA VAL A 3 2.551 -4.381 -3.907 1.00 25.00 C ATOM 30 C VAL A 3 1.759 -5.088 -2.806 1.00 25.00 C ATOM 31 O VAL A 3 1.013 -6.021 -3.085 1.00 25.00 O ATOM 32 CB VAL A 3 4.044 -4.832 -3.879 1.00 25.00 C ATOM 33 CG1 VAL A 3 4.183 -6.355 -3.757 1.00 25.00 C ATOM 34 CG2 VAL A 3 4.745 -4.374 -5.157 1.00 25.00 C ATOM 0 H VAL A 3 3.359 -2.488 -3.516 1.00 25.00 H new ATOM 0 HA VAL A 3 2.107 -4.658 -4.863 1.00 25.00 H new ATOM 0 HB VAL A 3 4.505 -4.376 -3.003 1.00 25.00 H new ATOM 0 HG11 VAL A 3 5.239 -6.624 -3.741 1.00 25.00 H new ATOM 0 HG12 VAL A 3 3.709 -6.691 -2.835 1.00 25.00 H new ATOM 0 HG13 VAL A 3 3.699 -6.834 -4.608 1.00 25.00 H new ATOM 0 HG21 VAL A 3 5.788 -4.691 -5.134 1.00 25.00 H new ATOM 0 HG22 VAL A 3 4.251 -4.816 -6.022 1.00 25.00 H new ATOM 0 HG23 VAL A 3 4.698 -3.287 -5.229 1.00 25.00 H new ATOM 44 N GLU A 4 1.864 -4.643 -1.568 1.00 25.00 N ATOM 45 CA GLU A 4 1.125 -5.294 -0.481 1.00 25.00 C ATOM 46 C GLU A 4 -0.379 -5.034 -0.592 1.00 25.00 C ATOM 47 O GLU A 4 -1.191 -5.833 -0.159 1.00 25.00 O ATOM 48 CB GLU A 4 1.631 -4.798 0.871 1.00 25.00 C ATOM 49 CG GLU A 4 3.057 -5.251 1.179 1.00 25.00 C ATOM 50 CD GLU A 4 3.554 -4.709 2.485 1.00 25.00 C ATOM 51 OE1 GLU A 4 3.661 -3.539 2.716 1.00 25.00 O ATOM 52 OE2 GLU A 4 3.859 -5.622 3.345 1.00 25.00 O ATOM 0 H GLU A 4 2.439 -3.850 -1.284 1.00 25.00 H new ATOM 0 HA GLU A 4 1.294 -6.368 -0.564 1.00 25.00 H new ATOM 0 HB2 GLU A 4 1.590 -3.709 0.891 1.00 25.00 H new ATOM 0 HB3 GLU A 4 0.965 -5.156 1.656 1.00 25.00 H new ATOM 0 HG2 GLU A 4 3.093 -6.340 1.202 1.00 25.00 H new ATOM 0 HG3 GLU A 4 3.720 -4.927 0.377 1.00 25.00 H new ATOM 60 N GLN A 5 -0.744 -3.918 -1.177 1.00 25.00 N ATOM 61 CA GLN A 5 -2.145 -3.555 -1.286 1.00 25.00 C ATOM 62 C GLN A 5 -2.825 -4.151 -2.519 1.00 25.00 C ATOM 63 O GLN A 5 -4.010 -4.470 -2.477 1.00 25.00 O ATOM 64 CB GLN A 5 -2.273 -2.033 -1.302 1.00 25.00 C ATOM 65 CG GLN A 5 -2.723 -1.445 0.038 1.00 25.00 C ATOM 66 CD GLN A 5 -1.824 -1.834 1.190 1.00 25.00 C ATOM 67 OE1 GLN A 5 -2.242 -2.538 2.084 1.00 25.00 O ATOM 68 NE2 GLN A 5 -0.605 -1.370 1.180 1.00 25.00 N ATOM 0 H GLN A 5 -0.096 -3.244 -1.585 1.00 25.00 H new ATOM 0 HA GLN A 5 -2.656 -3.972 -0.418 1.00 25.00 H new ATOM 0 HB2 GLN A 5 -1.312 -1.598 -1.576 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -2.986 -1.744 -2.074 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -2.752 -0.358 -0.041 1.00 25.00 H new ATOM 0 HG3 GLN A 5 -3.739 -1.777 0.250 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -0.290 -0.780 0.410 1.00 25.00 H new ATOM 0 HE22 GLN A 5 0.033 -1.597 1.943 1.00 25.00 H new ATOM 77 N CYS A 6 -2.095 -4.292 -3.619 1.00 25.00 N ATOM 78 CA CYS A 6 -2.681 -4.812 -4.859 1.00 25.00 C ATOM 79 C CYS A 6 -2.283 -6.241 -5.226 1.00 25.00 C ATOM 80 O CYS A 6 -3.091 -6.970 -5.783 1.00 25.00 O ATOM 81 CB CYS A 6 -2.322 -3.904 -6.036 1.00 25.00 C ATOM 82 SG CYS A 6 -3.234 -2.334 -6.053 1.00 25.00 S ATOM 0 H CYS A 6 -1.104 -4.057 -3.683 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.753 -4.828 -4.662 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.253 -3.693 -6.007 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.517 -4.437 -6.967 1.00 25.00 H new ATOM 87 N CYS A 7 -1.062 -6.651 -4.953 1.00 25.00 N ATOM 88 CA CYS A 7 -0.663 -8.014 -5.275 1.00 25.00 C ATOM 89 C CYS A 7 -1.169 -8.933 -4.181 1.00 25.00 C ATOM 90 O CYS A 7 -1.869 -9.901 -4.441 1.00 25.00 O ATOM 91 CB CYS A 7 0.867 -8.141 -5.399 1.00 25.00 C ATOM 92 SG CYS A 7 1.647 -7.004 -6.589 1.00 25.00 S ATOM 0 H CYS A 7 -0.339 -6.078 -4.518 1.00 25.00 H new ATOM 0 HA CYS A 7 -1.093 -8.290 -6.238 1.00 25.00 H new ATOM 0 HB2 CYS A 7 1.310 -7.973 -4.417 1.00 25.00 H new ATOM 0 HB3 CYS A 7 1.108 -9.164 -5.687 1.00 25.00 H new ATOM 97 N THR A 8 -0.831 -8.597 -2.940 1.00 25.00 N ATOM 98 CA THR A 8 -1.200 -9.422 -1.789 1.00 25.00 C ATOM 99 C THR A 8 -2.704 -9.362 -1.467 1.00 25.00 C ATOM 100 O THR A 8 -3.336 -10.403 -1.275 1.00 25.00 O ATOM 101 CB THR A 8 -0.383 -8.962 -0.547 1.00 25.00 C ATOM 102 OG1 THR A 8 1.014 -9.023 -0.853 1.00 25.00 O ATOM 103 CG2 THR A 8 -0.640 -9.844 0.669 1.00 25.00 C ATOM 0 H THR A 8 -0.301 -7.758 -2.703 1.00 25.00 H new ATOM 0 HA THR A 8 -0.970 -10.457 -2.043 1.00 25.00 H new ATOM 0 HB THR A 8 -0.696 -7.945 -0.310 1.00 25.00 H new ATOM 0 HG1 THR A 8 1.533 -8.732 -0.074 1.00 25.00 H new ATOM 0 HG21 THR A 8 -0.048 -9.484 1.511 1.00 25.00 H new ATOM 0 HG22 THR A 8 -1.698 -9.808 0.928 1.00 25.00 H new ATOM 0 HG23 THR A 8 -0.357 -10.871 0.439 1.00 25.00 H new ATOM 111 N SER A 9 -3.284 -8.168 -1.439 1.00 25.00 N ATOM 112 CA SER A 9 -4.721 -8.004 -1.163 1.00 25.00 C ATOM 113 C SER A 9 -5.442 -7.459 -2.389 1.00 25.00 C ATOM 114 O SER A 9 -4.846 -7.321 -3.444 1.00 25.00 O ATOM 115 CB SER A 9 -4.938 -7.072 0.053 1.00 25.00 C ATOM 116 OG SER A 9 -4.294 -5.828 -0.126 1.00 25.00 O ATOM 0 H SER A 9 -2.787 -7.293 -1.603 1.00 25.00 H new ATOM 0 HA SER A 9 -5.139 -8.982 -0.925 1.00 25.00 H new ATOM 0 HB2 SER A 9 -6.006 -6.912 0.204 1.00 25.00 H new ATOM 0 HB3 SER A 9 -4.558 -7.553 0.954 1.00 25.00 H new ATOM 0 HG SER A 9 -4.377 -5.548 -1.061 1.00 25.00 H new ATOM 122 N ILE A 10 -6.733 -7.210 -2.259 1.00 25.00 N ATOM 123 CA ILE A 10 -7.538 -6.707 -3.373 1.00 25.00 C ATOM 124 C ILE A 10 -7.512 -5.187 -3.297 1.00 25.00 C ATOM 125 O ILE A 10 -7.768 -4.622 -2.235 1.00 25.00 O ATOM 126 CB ILE A 10 -9.021 -7.194 -3.248 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.126 -8.734 -3.332 1.00 25.00 C ATOM 128 CG2 ILE A 10 -9.896 -6.547 -4.335 1.00 25.00 C ATOM 129 CD1 ILE A 10 -8.827 -9.340 -4.709 1.00 25.00 C ATOM 0 H ILE A 10 -7.254 -7.346 -1.393 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.135 -7.072 -4.318 1.00 25.00 H new ATOM 0 HB ILE A 10 -9.383 -6.885 -2.267 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -8.439 -9.168 -2.606 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.132 -9.029 -3.035 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -10.923 -6.898 -4.232 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -9.870 -5.463 -4.225 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -9.516 -6.821 -5.319 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -8.928 -10.424 -4.659 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -9.530 -8.943 -5.442 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -7.810 -9.084 -5.006 1.00 25.00 H new ATOM 141 N CYS A 11 -7.281 -4.517 -4.425 1.00 25.00 N ATOM 142 CA CYS A 11 -7.329 -3.055 -4.482 1.00 25.00 C ATOM 143 C CYS A 11 -8.252 -2.639 -5.623 1.00 25.00 C ATOM 144 O CYS A 11 -8.485 -3.406 -6.559 1.00 25.00 O ATOM 145 CB CYS A 11 -5.925 -2.472 -4.683 1.00 25.00 C ATOM 146 SG CYS A 11 -5.173 -2.919 -6.280 1.00 25.00 S ATOM 0 H CYS A 11 -7.058 -4.964 -5.314 1.00 25.00 H new ATOM 0 HA CYS A 11 -7.714 -2.667 -3.539 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -5.977 -1.386 -4.607 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -5.278 -2.818 -3.877 1.00 25.00 H new ATOM 151 N SER A 12 -8.795 -1.429 -5.502 1.00 25.00 N ATOM 152 CA SER A 12 -9.762 -0.897 -6.466 1.00 25.00 C ATOM 153 C SER A 12 -9.233 0.403 -7.044 1.00 25.00 C ATOM 154 O SER A 12 -8.338 1.010 -6.468 1.00 25.00 O ATOM 155 CB SER A 12 -11.079 -0.608 -5.750 1.00 25.00 C ATOM 156 OG SER A 12 -11.527 -1.762 -5.059 1.00 25.00 O ATOM 0 H SER A 12 -8.579 -0.790 -4.737 1.00 25.00 H new ATOM 0 HA SER A 12 -9.917 -1.625 -7.262 1.00 25.00 H new ATOM 0 HB2 SER A 12 -10.946 0.216 -5.048 1.00 25.00 H new ATOM 0 HB3 SER A 12 -11.832 -0.293 -6.472 1.00 25.00 H new ATOM 0 HG SER A 12 -12.371 -1.563 -4.603 1.00 25.00 H new ATOM 162 N LEU A 13 -9.823 0.866 -8.148 1.00 25.00 N ATOM 163 CA LEU A 13 -9.381 2.108 -8.817 1.00 25.00 C ATOM 164 C LEU A 13 -9.354 3.312 -7.856 1.00 25.00 C ATOM 165 O LEU A 13 -8.459 4.171 -7.918 1.00 25.00 O ATOM 166 CB LEU A 13 -10.267 2.409 -10.031 1.00 25.00 C ATOM 167 CG LEU A 13 -11.717 2.854 -9.780 1.00 25.00 C ATOM 168 CD1 LEU A 13 -11.879 4.350 -9.961 1.00 25.00 C ATOM 169 CD2 LEU A 13 -12.626 2.131 -10.723 1.00 25.00 C ATOM 0 H LEU A 13 -10.610 0.404 -8.604 1.00 25.00 H new ATOM 0 HA LEU A 13 -8.358 1.944 -9.155 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -9.777 3.187 -10.616 1.00 25.00 H new ATOM 0 HB3 LEU A 13 -10.296 1.514 -10.652 1.00 25.00 H new ATOM 0 HG LEU A 13 -11.975 2.612 -8.749 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -12.916 4.629 -9.776 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -11.231 4.874 -9.258 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -11.606 4.625 -10.980 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -13.655 2.444 -10.548 1.00 25.00 H new ATOM 0 HD22 LEU A 13 -12.345 2.365 -11.750 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -12.541 1.057 -10.559 1.00 25.00 H new ATOM 181 N TYR A 14 -10.297 3.329 -6.931 1.00 25.00 N ATOM 182 CA TYR A 14 -10.419 4.385 -5.925 1.00 25.00 C ATOM 183 C TYR A 14 -9.149 4.505 -5.082 1.00 25.00 C ATOM 184 O TYR A 14 -8.697 5.594 -4.769 1.00 25.00 O ATOM 185 CB TYR A 14 -11.611 4.060 -5.028 1.00 25.00 C ATOM 186 CG TYR A 14 -12.004 5.173 -4.089 1.00 25.00 C ATOM 187 CD1 TYR A 14 -12.914 6.165 -4.495 1.00 25.00 C ATOM 188 CD2 TYR A 14 -11.487 5.228 -2.783 1.00 25.00 C ATOM 189 CE1 TYR A 14 -13.297 7.207 -3.610 1.00 25.00 C ATOM 190 CE2 TYR A 14 -11.867 6.264 -1.898 1.00 25.00 C ATOM 191 CZ TYR A 14 -12.772 7.237 -2.320 1.00 25.00 C ATOM 192 OH TYR A 14 -13.134 8.246 -1.464 1.00 25.00 O ATOM 0 H TYR A 14 -11.011 2.605 -6.851 1.00 25.00 H new ATOM 0 HA TYR A 14 -10.568 5.340 -6.429 1.00 25.00 H new ATOM 0 HB2 TYR A 14 -12.466 3.812 -5.656 1.00 25.00 H new ATOM 0 HB3 TYR A 14 -11.378 3.171 -4.442 1.00 25.00 H new ATOM 0 HD1 TYR A 14 -13.327 6.134 -5.493 1.00 25.00 H new ATOM 0 HD2 TYR A 14 -10.792 4.471 -2.452 1.00 25.00 H new ATOM 0 HE1 TYR A 14 -13.989 7.970 -3.934 1.00 25.00 H new ATOM 0 HE2 TYR A 14 -11.458 6.301 -0.899 1.00 25.00 H new ATOM 0 HH TYR A 14 -12.682 8.123 -0.603 1.00 25.00 H new ATOM 202 N GLN A 15 -8.546 3.371 -4.760 1.00 25.00 N ATOM 203 CA GLN A 15 -7.293 3.380 -4.022 1.00 25.00 C ATOM 204 C GLN A 15 -6.127 3.642 -4.961 1.00 25.00 C ATOM 205 O GLN A 15 -5.230 4.403 -4.622 1.00 25.00 O ATOM 206 CB GLN A 15 -7.084 2.060 -3.292 1.00 25.00 C ATOM 207 CG GLN A 15 -7.508 2.108 -1.830 1.00 25.00 C ATOM 208 CD GLN A 15 -6.733 3.138 -1.028 1.00 25.00 C ATOM 209 OE1 GLN A 15 -5.553 3.314 -1.213 1.00 25.00 O ATOM 210 NE2 GLN A 15 -7.419 3.848 -0.165 1.00 25.00 N ATOM 0 H GLN A 15 -8.899 2.443 -4.995 1.00 25.00 H new ATOM 0 HA GLN A 15 -7.342 4.181 -3.284 1.00 25.00 H new ATOM 0 HB2 GLN A 15 -7.647 1.278 -3.801 1.00 25.00 H new ATOM 0 HB3 GLN A 15 -6.031 1.784 -3.349 1.00 25.00 H new ATOM 0 HG2 GLN A 15 -8.573 2.335 -1.772 1.00 25.00 H new ATOM 0 HG3 GLN A 15 -7.367 1.124 -1.383 1.00 25.00 H new ATOM 0 HE21 GLN A 15 -8.415 3.670 -0.036 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -6.957 4.578 0.377 1.00 25.00 H new ATOM 219 N LEU A 16 -6.172 3.071 -6.159 1.00 25.00 N ATOM 220 CA LEU A 16 -5.110 3.249 -7.172 1.00 25.00 C ATOM 221 C LEU A 16 -4.797 4.724 -7.417 1.00 25.00 C ATOM 222 O LEU A 16 -3.639 5.107 -7.548 1.00 25.00 O ATOM 223 CB LEU A 16 -5.532 2.625 -8.504 1.00 25.00 C ATOM 224 CG LEU A 16 -4.987 1.245 -8.911 1.00 25.00 C ATOM 225 CD1 LEU A 16 -3.510 1.302 -9.193 1.00 25.00 C ATOM 226 CD2 LEU A 16 -5.262 0.189 -7.862 1.00 25.00 C ATOM 0 H LEU A 16 -6.938 2.472 -6.466 1.00 25.00 H new ATOM 0 HA LEU A 16 -4.220 2.756 -6.782 1.00 25.00 H new ATOM 0 HB2 LEU A 16 -6.620 2.556 -8.500 1.00 25.00 H new ATOM 0 HB3 LEU A 16 -5.260 3.327 -9.292 1.00 25.00 H new ATOM 0 HG LEU A 16 -5.514 0.964 -9.823 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -3.155 0.311 -9.478 1.00 25.00 H new ATOM 0 HD12 LEU A 16 -3.322 2.003 -10.007 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -2.981 1.633 -8.299 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -4.859 -0.768 -8.194 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -4.788 0.476 -6.923 1.00 25.00 H new ATOM 0 HD23 LEU A 16 -6.338 0.097 -7.712 1.00 25.00 H new ATOM 238 N GLU A 17 -5.823 5.567 -7.439 1.00 25.00 N ATOM 239 CA GLU A 17 -5.621 7.006 -7.635 1.00 25.00 C ATOM 240 C GLU A 17 -4.702 7.669 -6.591 1.00 25.00 C ATOM 241 O GLU A 17 -3.964 8.604 -6.915 1.00 25.00 O ATOM 242 CB GLU A 17 -6.957 7.722 -7.613 1.00 25.00 C ATOM 243 CG GLU A 17 -7.811 7.447 -8.838 1.00 25.00 C ATOM 244 CD GLU A 17 -9.129 8.159 -8.795 1.00 25.00 C ATOM 245 OE1 GLU A 17 -10.183 7.595 -8.677 1.00 25.00 O ATOM 246 OE2 GLU A 17 -9.029 9.436 -8.914 1.00 25.00 O ATOM 0 H GLU A 17 -6.797 5.287 -7.325 1.00 25.00 H new ATOM 0 HA GLU A 17 -5.126 7.098 -8.602 1.00 25.00 H new ATOM 0 HB2 GLU A 17 -7.507 7.421 -6.721 1.00 25.00 H new ATOM 0 HB3 GLU A 17 -6.784 8.795 -7.534 1.00 25.00 H new ATOM 0 HG2 GLU A 17 -7.267 7.752 -9.732 1.00 25.00 H new ATOM 0 HG3 GLU A 17 -7.985 6.374 -8.922 1.00 25.00 H new ATOM 254 N ASN A 18 -4.687 7.161 -5.366 1.00 25.00 N ATOM 255 CA ASN A 18 -3.838 7.741 -4.320 1.00 25.00 C ATOM 256 C ASN A 18 -2.355 7.508 -4.616 1.00 25.00 C ATOM 257 O ASN A 18 -1.482 8.194 -4.100 1.00 25.00 O ATOM 258 CB ASN A 18 -4.164 7.127 -2.956 1.00 25.00 C ATOM 259 CG ASN A 18 -5.544 7.462 -2.487 1.00 25.00 C ATOM 260 OD1 ASN A 18 -5.839 8.592 -2.151 1.00 25.00 O ATOM 261 ND2 ASN A 18 -6.396 6.486 -2.476 1.00 25.00 N ATOM 0 H ASN A 18 -5.243 6.359 -5.069 1.00 25.00 H new ATOM 0 HA ASN A 18 -4.038 8.812 -4.302 1.00 25.00 H new ATOM 0 HB2 ASN A 18 -4.058 6.044 -3.015 1.00 25.00 H new ATOM 0 HB3 ASN A 18 -3.440 7.479 -2.221 1.00 25.00 H new ATOM 0 HD21 ASN A 18 -7.357 6.651 -2.177 1.00 25.00 H new ATOM 0 HD22 ASN A 18 -6.106 5.552 -2.766 1.00 25.00 H new ATOM 268 N TYR A 19 -2.072 6.536 -5.463 1.00 25.00 N ATOM 269 CA TYR A 19 -0.696 6.204 -5.830 1.00 25.00 C ATOM 270 C TYR A 19 -0.267 7.010 -7.042 1.00 25.00 C ATOM 271 O TYR A 19 0.789 6.776 -7.613 1.00 25.00 O ATOM 272 CB TYR A 19 -0.592 4.716 -6.150 1.00 25.00 C ATOM 273 CG TYR A 19 -0.958 3.836 -4.971 1.00 25.00 C ATOM 274 CD1 TYR A 19 -0.011 3.504 -3.983 1.00 25.00 C ATOM 275 CD2 TYR A 19 -2.264 3.333 -4.838 1.00 25.00 C ATOM 276 CE1 TYR A 19 -0.374 2.669 -2.887 1.00 25.00 C ATOM 277 CE2 TYR A 19 -2.629 2.501 -3.763 1.00 25.00 C ATOM 278 CZ TYR A 19 -1.675 2.175 -2.794 1.00 25.00 C ATOM 279 OH TYR A 19 -2.013 1.374 -1.735 1.00 25.00 O ATOM 0 H TYR A 19 -2.778 5.955 -5.916 1.00 25.00 H new ATOM 0 HA TYR A 19 -0.043 6.444 -4.991 1.00 25.00 H new ATOM 0 HB2 TYR A 19 -1.247 4.483 -6.989 1.00 25.00 H new ATOM 0 HB3 TYR A 19 0.426 4.487 -6.467 1.00 25.00 H new ATOM 0 HD1 TYR A 19 0.997 3.885 -4.057 1.00 25.00 H new ATOM 0 HD2 TYR A 19 -3.006 3.591 -5.579 1.00 25.00 H new ATOM 0 HE1 TYR A 19 0.356 2.419 -2.131 1.00 25.00 H new ATOM 0 HE2 TYR A 19 -3.636 2.118 -3.687 1.00 25.00 H new ATOM 0 HH TYR A 19 -2.954 1.111 -1.811 1.00 25.00 H new ATOM 337 N VAL B 2 -11.917 -3.688 -12.957 1.00 25.00 N ATOM 338 CA VAL B 2 -12.294 -4.677 -11.939 1.00 25.00 C ATOM 339 C VAL B 2 -11.244 -4.685 -10.837 1.00 25.00 C ATOM 340 O VAL B 2 -10.047 -4.781 -11.117 1.00 25.00 O ATOM 341 CB VAL B 2 -12.410 -6.109 -12.533 1.00 25.00 C ATOM 342 CG1 VAL B 2 -12.803 -7.132 -11.445 1.00 25.00 C ATOM 343 CG2 VAL B 2 -13.443 -6.140 -13.657 1.00 25.00 C ATOM 0 HA VAL B 2 -13.270 -4.394 -11.546 1.00 25.00 H new ATOM 0 HB VAL B 2 -11.433 -6.381 -12.933 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -12.877 -8.125 -11.889 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -12.045 -7.140 -10.662 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -13.765 -6.854 -11.015 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -13.511 -7.150 -14.061 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -14.415 -5.839 -13.266 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -13.141 -5.453 -14.447 1.00 25.00 H new ATOM 353 N ASN B 3 -11.709 -4.632 -9.602 1.00 25.00 N ATOM 354 CA ASN B 3 -10.843 -4.738 -8.426 1.00 25.00 C ATOM 355 C ASN B 3 -10.433 -6.200 -8.282 1.00 25.00 C ATOM 356 O ASN B 3 -11.268 -7.105 -8.268 1.00 25.00 O ATOM 357 CB ASN B 3 -11.587 -4.244 -7.182 1.00 25.00 C ATOM 358 CG ASN B 3 -12.887 -4.976 -6.948 1.00 25.00 C ATOM 359 OD1 ASN B 3 -13.821 -4.868 -7.731 1.00 25.00 O ATOM 360 ND2 ASN B 3 -12.963 -5.700 -5.874 1.00 25.00 N ATOM 0 H ASN B 3 -12.697 -4.514 -9.379 1.00 25.00 H new ATOM 0 HA ASN B 3 -9.954 -4.118 -8.540 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -10.945 -4.364 -6.309 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -11.789 -3.178 -7.285 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -13.823 -6.204 -5.658 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -12.162 -5.765 -5.245 1.00 25.00 H new ATOM 367 N GLN B 4 -9.134 -6.436 -8.252 1.00 25.00 N ATOM 368 CA GLN B 4 -8.602 -7.796 -8.268 1.00 25.00 C ATOM 369 C GLN B 4 -7.171 -7.731 -7.783 1.00 25.00 C ATOM 370 O GLN B 4 -6.648 -6.636 -7.536 1.00 25.00 O ATOM 371 CB GLN B 4 -8.638 -8.357 -9.715 1.00 25.00 C ATOM 372 CG GLN B 4 -7.706 -7.615 -10.681 1.00 25.00 C ATOM 373 CD GLN B 4 -7.997 -7.919 -12.137 1.00 25.00 C ATOM 374 OE1 GLN B 4 -7.368 -8.773 -12.744 1.00 25.00 O ATOM 375 NE2 GLN B 4 -8.922 -7.194 -12.704 1.00 25.00 N ATOM 0 H GLN B 4 -8.423 -5.706 -8.216 1.00 25.00 H new ATOM 0 HA GLN B 4 -9.197 -8.448 -7.629 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -8.363 -9.411 -9.695 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -9.659 -8.301 -10.093 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -7.799 -6.542 -10.514 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -6.673 -7.884 -10.459 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -9.424 -6.491 -12.161 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -9.143 -7.330 -13.690 1.00 25.00 H new ATOM 384 N HIS B 5 -6.522 -8.878 -7.691 1.00 25.00 N ATOM 385 CA HIS B 5 -5.107 -8.902 -7.369 1.00 25.00 C ATOM 386 C HIS B 5 -4.343 -8.453 -8.618 1.00 25.00 C ATOM 387 O HIS B 5 -4.422 -9.081 -9.668 1.00 25.00 O ATOM 388 CB HIS B 5 -4.673 -10.295 -6.938 1.00 25.00 C ATOM 389 CG HIS B 5 -5.256 -10.712 -5.625 1.00 25.00 C ATOM 390 ND1 HIS B 5 -4.751 -10.288 -4.402 1.00 25.00 N ATOM 391 CD2 HIS B 5 -6.307 -11.508 -5.310 1.00 25.00 C ATOM 392 CE1 HIS B 5 -5.490 -10.808 -3.431 1.00 25.00 C ATOM 393 NE2 HIS B 5 -6.423 -11.551 -3.951 1.00 25.00 N ATOM 0 H HIS B 5 -6.946 -9.795 -7.833 1.00 25.00 H new ATOM 0 HA HIS B 5 -4.896 -8.232 -6.535 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -4.966 -11.013 -7.703 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -3.585 -10.326 -6.872 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -3.944 -9.677 -4.272 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -6.944 -12.021 -6.015 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -5.341 -10.641 -2.375 1.00 25.00 H new ATOM 402 N LEU B 6 -3.644 -7.339 -8.509 1.00 25.00 N ATOM 403 CA LEU B 6 -2.899 -6.768 -9.622 1.00 25.00 C ATOM 404 C LEU B 6 -1.446 -6.705 -9.231 1.00 25.00 C ATOM 405 O LEU B 6 -1.114 -6.319 -8.119 1.00 25.00 O ATOM 406 CB LEU B 6 -3.396 -5.346 -9.906 1.00 25.00 C ATOM 407 CG LEU B 6 -4.805 -5.265 -10.501 1.00 25.00 C ATOM 408 CD1 LEU B 6 -5.424 -3.897 -10.185 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.779 -5.510 -12.005 1.00 25.00 C ATOM 0 H LEU B 6 -3.575 -6.801 -7.645 1.00 25.00 H new ATOM 0 HA LEU B 6 -3.036 -7.381 -10.513 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -3.376 -4.777 -8.977 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -2.699 -4.863 -10.591 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.419 -6.045 -10.050 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -6.426 -3.844 -10.610 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -5.481 -3.764 -9.105 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -4.805 -3.110 -10.615 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -5.792 -5.447 -12.402 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -4.154 -4.758 -12.485 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -4.372 -6.501 -12.205 1.00 25.00 H new ATOM 421 N CYS B 7 -0.584 -7.088 -10.150 1.00 25.00 N ATOM 422 CA CYS B 7 0.847 -7.097 -9.893 1.00 25.00 C ATOM 423 C CYS B 7 1.628 -6.880 -11.193 1.00 25.00 C ATOM 424 O CYS B 7 1.055 -6.970 -12.292 1.00 25.00 O ATOM 425 CB CYS B 7 1.247 -8.414 -9.237 1.00 25.00 C ATOM 426 SG CYS B 7 2.522 -8.223 -7.957 1.00 25.00 S ATOM 0 H CYS B 7 -0.847 -7.399 -11.085 1.00 25.00 H new ATOM 0 HA CYS B 7 1.089 -6.280 -9.214 1.00 25.00 H new ATOM 0 HB2 CYS B 7 0.364 -8.874 -8.794 1.00 25.00 H new ATOM 0 HB3 CYS B 7 1.612 -9.098 -10.004 1.00 25.00 H new ATOM 431 N GLY B 8 2.908 -6.553 -11.072 1.00 25.00 N ATOM 432 CA GLY B 8 3.766 -6.366 -12.239 1.00 25.00 C ATOM 433 C GLY B 8 3.226 -5.427 -13.309 1.00 25.00 C ATOM 434 O GLY B 8 2.664 -4.367 -13.018 1.00 25.00 O ATOM 0 H GLY B 8 3.377 -6.411 -10.177 1.00 25.00 H new ATOM 0 HA2 GLY B 8 4.731 -5.987 -11.901 1.00 25.00 H new ATOM 0 HA3 GLY B 8 3.948 -7.340 -12.694 1.00 25.00 H new ATOM 438 N SER B 9 3.358 -5.842 -14.558 1.00 25.00 N ATOM 439 CA SER B 9 2.890 -5.059 -15.696 1.00 25.00 C ATOM 440 C SER B 9 1.370 -4.871 -15.641 1.00 25.00 C ATOM 441 O SER B 9 0.860 -3.841 -16.078 1.00 25.00 O ATOM 442 CB SER B 9 3.255 -5.780 -16.993 1.00 25.00 C ATOM 443 OG SER B 9 2.921 -7.151 -16.900 1.00 25.00 O ATOM 0 H SER B 9 3.791 -6.729 -14.814 1.00 25.00 H new ATOM 0 HA SER B 9 3.368 -4.080 -15.660 1.00 25.00 H new ATOM 0 HB2 SER B 9 2.727 -5.326 -17.831 1.00 25.00 H new ATOM 0 HB3 SER B 9 4.321 -5.671 -17.191 1.00 25.00 H new ATOM 0 HG SER B 9 3.157 -7.603 -17.737 1.00 25.00 H new ATOM 449 N HIS B 10 0.644 -5.812 -15.057 1.00 25.00 N ATOM 450 CA HIS B 10 -0.787 -5.661 -14.899 1.00 25.00 C ATOM 451 C HIS B 10 -1.109 -4.525 -13.923 1.00 25.00 C ATOM 452 O HIS B 10 -2.044 -3.753 -14.132 1.00 25.00 O ATOM 453 CB HIS B 10 -1.432 -6.959 -14.426 1.00 25.00 C ATOM 454 CG HIS B 10 -2.872 -7.042 -14.815 1.00 25.00 C ATOM 455 ND1 HIS B 10 -3.710 -8.113 -14.511 1.00 25.00 N ATOM 456 CD2 HIS B 10 -3.651 -6.178 -15.520 1.00 25.00 C ATOM 457 CE1 HIS B 10 -4.908 -7.865 -15.024 1.00 25.00 C ATOM 458 NE2 HIS B 10 -4.890 -6.706 -15.630 1.00 25.00 N ATOM 0 H HIS B 10 1.024 -6.683 -14.687 1.00 25.00 H new ATOM 0 HA HIS B 10 -1.201 -5.411 -15.876 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -0.893 -7.807 -14.849 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -1.344 -7.034 -13.342 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -3.332 -5.229 -15.924 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -5.765 -8.518 -14.952 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -5.681 -6.272 -16.107 1.00 25.00 H new ATOM 467 N LEU B 11 -0.294 -4.393 -12.881 1.00 25.00 N ATOM 468 CA LEU B 11 -0.439 -3.272 -11.945 1.00 25.00 C ATOM 469 C LEU B 11 -0.141 -1.959 -12.671 1.00 25.00 C ATOM 470 O LEU B 11 -0.888 -0.993 -12.526 1.00 25.00 O ATOM 471 CB LEU B 11 0.512 -3.402 -10.763 1.00 25.00 C ATOM 472 CG LEU B 11 -0.117 -3.208 -9.373 1.00 25.00 C ATOM 473 CD1 LEU B 11 0.945 -3.429 -8.282 1.00 25.00 C ATOM 474 CD2 LEU B 11 -0.755 -1.835 -9.220 1.00 25.00 C ATOM 0 H LEU B 11 0.466 -5.037 -12.661 1.00 25.00 H new ATOM 0 HA LEU B 11 -1.463 -3.282 -11.570 1.00 25.00 H new ATOM 0 HB2 LEU B 11 0.972 -4.389 -10.798 1.00 25.00 H new ATOM 0 HB3 LEU B 11 1.313 -2.673 -10.883 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.911 -3.947 -9.263 1.00 25.00 H new ATOM 0 HD11 LEU B 11 0.492 -3.290 -7.300 1.00 25.00 H new ATOM 0 HD12 LEU B 11 1.341 -4.442 -8.359 1.00 25.00 H new ATOM 0 HD13 LEU B 11 1.756 -2.712 -8.413 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -1.186 -1.743 -8.223 1.00 25.00 H new ATOM 0 HD22 LEU B 11 0.003 -1.064 -9.360 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -1.539 -1.713 -9.967 1.00 25.00 H new ATOM 486 N VAL B 12 0.932 -1.938 -13.449 1.00 25.00 N ATOM 487 CA VAL B 12 1.302 -0.728 -14.189 1.00 25.00 C ATOM 488 C VAL B 12 0.180 -0.345 -15.156 1.00 25.00 C ATOM 489 O VAL B 12 -0.214 0.814 -15.225 1.00 25.00 O ATOM 490 CB VAL B 12 2.656 -0.921 -14.956 1.00 25.00 C ATOM 491 CG1 VAL B 12 3.022 0.343 -15.752 1.00 25.00 C ATOM 492 CG2 VAL B 12 3.791 -1.250 -13.981 1.00 25.00 C ATOM 0 H VAL B 12 1.558 -2.731 -13.587 1.00 25.00 H new ATOM 0 HA VAL B 12 1.444 0.082 -13.474 1.00 25.00 H new ATOM 0 HB VAL B 12 2.525 -1.753 -15.648 1.00 25.00 H new ATOM 0 HG11 VAL B 12 3.965 0.183 -16.275 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.237 0.556 -16.477 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.124 1.186 -15.069 1.00 25.00 H new ATOM 0 HG21 VAL B 12 4.721 -1.380 -14.535 1.00 25.00 H new ATOM 0 HG22 VAL B 12 3.905 -0.434 -13.267 1.00 25.00 H new ATOM 0 HG23 VAL B 12 3.556 -2.170 -13.446 1.00 25.00 H new ATOM 502 N GLU B 13 -0.386 -1.330 -15.839 1.00 25.00 N ATOM 503 CA GLU B 13 -1.508 -1.092 -16.746 1.00 25.00 C ATOM 504 C GLU B 13 -2.721 -0.525 -16.025 1.00 25.00 C ATOM 505 O GLU B 13 -3.360 0.380 -16.511 1.00 25.00 O ATOM 506 CB GLU B 13 -1.931 -2.401 -17.408 1.00 25.00 C ATOM 507 CG GLU B 13 -1.078 -2.805 -18.581 1.00 25.00 C ATOM 508 CD GLU B 13 -1.391 -4.197 -19.065 1.00 25.00 C ATOM 509 OE1 GLU B 13 -0.697 -4.821 -19.807 1.00 25.00 O ATOM 510 OE2 GLU B 13 -2.484 -4.696 -18.582 1.00 25.00 O ATOM 0 H GLU B 13 -0.089 -2.304 -15.784 1.00 25.00 H new ATOM 0 HA GLU B 13 -1.164 -0.368 -17.485 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -1.905 -3.196 -16.663 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -2.965 -2.309 -17.740 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.227 -2.097 -19.396 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.027 -2.749 -18.299 1.00 25.00 H new ATOM 518 N ALA B 14 -3.034 -1.051 -14.849 1.00 25.00 N ATOM 519 CA ALA B 14 -4.173 -0.551 -14.088 1.00 25.00 C ATOM 520 C ALA B 14 -3.950 0.913 -13.718 1.00 25.00 C ATOM 521 O ALA B 14 -4.841 1.739 -13.899 1.00 25.00 O ATOM 522 CB ALA B 14 -4.378 -1.378 -12.853 1.00 25.00 C ATOM 0 H ALA B 14 -2.523 -1.814 -14.405 1.00 25.00 H new ATOM 0 HA ALA B 14 -5.069 -0.625 -14.704 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -5.232 -0.993 -12.295 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -4.567 -2.414 -13.136 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -3.485 -1.329 -12.230 1.00 25.00 H new ATOM 528 N LEU B 15 -2.742 1.225 -13.256 1.00 25.00 N ATOM 529 CA LEU B 15 -2.378 2.589 -12.875 1.00 25.00 C ATOM 530 C LEU B 15 -2.434 3.513 -14.092 1.00 25.00 C ATOM 531 O LEU B 15 -2.864 4.650 -13.986 1.00 25.00 O ATOM 532 CB LEU B 15 -0.957 2.595 -12.291 1.00 25.00 C ATOM 533 CG LEU B 15 -0.749 3.145 -10.865 1.00 25.00 C ATOM 534 CD1 LEU B 15 0.712 3.039 -10.464 1.00 25.00 C ATOM 535 CD2 LEU B 15 -1.249 4.588 -10.694 1.00 25.00 C ATOM 0 H LEU B 15 -1.991 0.545 -13.135 1.00 25.00 H new ATOM 0 HA LEU B 15 -3.085 2.948 -12.127 1.00 25.00 H new ATOM 0 HB2 LEU B 15 -0.587 1.570 -12.308 1.00 25.00 H new ATOM 0 HB3 LEU B 15 -0.324 3.173 -12.965 1.00 25.00 H new ATOM 0 HG LEU B 15 -1.354 2.526 -10.202 1.00 25.00 H new ATOM 0 HD11 LEU B 15 0.842 3.431 -9.455 1.00 25.00 H new ATOM 0 HD12 LEU B 15 1.021 1.994 -10.490 1.00 25.00 H new ATOM 0 HD13 LEU B 15 1.323 3.615 -11.159 1.00 25.00 H new ATOM 0 HD21 LEU B 15 -1.073 4.915 -9.669 1.00 25.00 H new ATOM 0 HD22 LEU B 15 -0.712 5.243 -11.381 1.00 25.00 H new ATOM 0 HD23 LEU B 15 -2.316 4.631 -10.911 1.00 25.00 H new ATOM 547 N TYR B 16 -2.057 3.005 -15.253 1.00 25.00 N ATOM 548 CA TYR B 16 -2.134 3.777 -16.488 1.00 25.00 C ATOM 549 C TYR B 16 -3.580 4.055 -16.912 1.00 25.00 C ATOM 550 O TYR B 16 -3.915 5.177 -17.320 1.00 25.00 O ATOM 551 CB TYR B 16 -1.428 3.044 -17.625 1.00 25.00 C ATOM 552 CG TYR B 16 -1.569 3.764 -18.947 1.00 25.00 C ATOM 553 CD1 TYR B 16 -0.773 4.887 -19.248 1.00 25.00 C ATOM 554 CD2 TYR B 16 -2.536 3.360 -19.888 1.00 25.00 C ATOM 555 CE1 TYR B 16 -0.918 5.577 -20.485 1.00 25.00 C ATOM 556 CE2 TYR B 16 -2.693 4.047 -21.116 1.00 25.00 C ATOM 557 CZ TYR B 16 -1.880 5.134 -21.414 1.00 25.00 C ATOM 558 OH TYR B 16 -2.053 5.772 -22.620 1.00 25.00 O ATOM 0 H TYR B 16 -1.693 2.059 -15.369 1.00 25.00 H new ATOM 0 HA TYR B 16 -1.642 4.729 -16.287 1.00 25.00 H new ATOM 0 HB2 TYR B 16 -0.371 2.936 -17.384 1.00 25.00 H new ATOM 0 HB3 TYR B 16 -1.838 2.038 -17.716 1.00 25.00 H new ATOM 0 HD1 TYR B 16 -0.042 5.229 -18.530 1.00 25.00 H new ATOM 0 HD2 TYR B 16 -3.168 2.512 -19.669 1.00 25.00 H new ATOM 0 HE1 TYR B 16 -0.297 6.432 -20.709 1.00 25.00 H new ATOM 0 HE2 TYR B 16 -3.445 3.726 -21.822 1.00 25.00 H new ATOM 0 HH TYR B 16 -2.761 5.324 -23.129 1.00 25.00 H new ATOM 568 N LEU B 17 -4.441 3.053 -16.803 1.00 25.00 N ATOM 569 CA LEU B 17 -5.824 3.207 -17.248 1.00 25.00 C ATOM 570 C LEU B 17 -6.571 4.193 -16.357 1.00 25.00 C ATOM 571 O LEU B 17 -7.344 5.019 -16.822 1.00 25.00 O ATOM 572 CB LEU B 17 -6.537 1.856 -17.233 1.00 25.00 C ATOM 573 CG LEU B 17 -6.078 0.861 -18.329 1.00 25.00 C ATOM 574 CD1 LEU B 17 -6.548 -0.538 -17.970 1.00 25.00 C ATOM 575 CD2 LEU B 17 -6.588 1.232 -19.715 1.00 25.00 C ATOM 0 H LEU B 17 -4.214 2.137 -16.417 1.00 25.00 H new ATOM 0 HA LEU B 17 -5.813 3.596 -18.266 1.00 25.00 H new ATOM 0 HB2 LEU B 17 -6.386 1.394 -16.258 1.00 25.00 H new ATOM 0 HB3 LEU B 17 -7.608 2.026 -17.343 1.00 25.00 H new ATOM 0 HG LEU B 17 -4.989 0.902 -18.368 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -6.226 -1.239 -18.740 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -6.120 -0.831 -17.011 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -7.636 -0.550 -17.901 1.00 25.00 H new ATOM 0 HD21 LEU B 17 -6.235 0.500 -20.441 1.00 25.00 H new ATOM 0 HD22 LEU B 17 -7.678 1.242 -19.711 1.00 25.00 H new ATOM 0 HD23 LEU B 17 -6.217 2.220 -19.987 1.00 25.00 H new ATOM 587 N VAL B 18 -6.336 4.091 -15.056 1.00 25.00 N ATOM 588 CA VAL B 18 -7.033 4.942 -14.096 1.00 25.00 C ATOM 589 C VAL B 18 -6.436 6.344 -14.019 1.00 25.00 C ATOM 590 O VAL B 18 -7.154 7.323 -13.838 1.00 25.00 O ATOM 591 CB VAL B 18 -7.095 4.274 -12.675 1.00 25.00 C ATOM 592 CG1 VAL B 18 -5.714 4.144 -12.040 1.00 25.00 C ATOM 593 CG2 VAL B 18 -8.016 5.040 -11.753 1.00 25.00 C ATOM 0 H VAL B 18 -5.675 3.434 -14.642 1.00 25.00 H new ATOM 0 HA VAL B 18 -8.054 5.052 -14.462 1.00 25.00 H new ATOM 0 HB VAL B 18 -7.493 3.270 -12.820 1.00 25.00 H new ATOM 0 HG11 VAL B 18 -5.807 3.677 -11.059 1.00 25.00 H new ATOM 0 HG12 VAL B 18 -5.078 3.529 -12.676 1.00 25.00 H new ATOM 0 HG13 VAL B 18 -5.269 5.133 -11.930 1.00 25.00 H new ATOM 0 HG21 VAL B 18 -8.039 4.555 -10.777 1.00 25.00 H new ATOM 0 HG22 VAL B 18 -7.652 6.062 -11.642 1.00 25.00 H new ATOM 0 HG23 VAL B 18 -9.021 5.056 -12.174 1.00 25.00 H new ATOM 603 N CYS B 19 -5.120 6.460 -14.163 1.00 25.00 N ATOM 604 CA CYS B 19 -4.456 7.754 -13.968 1.00 25.00 C ATOM 605 C CYS B 19 -3.419 8.179 -14.997 1.00 25.00 C ATOM 606 O CYS B 19 -3.130 9.366 -15.125 1.00 25.00 O ATOM 607 CB CYS B 19 -3.745 7.749 -12.632 1.00 25.00 C ATOM 608 SG CYS B 19 -3.825 9.365 -11.820 1.00 25.00 S ATOM 0 H CYS B 19 -4.497 5.691 -14.410 1.00 25.00 H new ATOM 0 HA CYS B 19 -5.277 8.466 -14.054 1.00 25.00 H new ATOM 0 HB2 CYS B 19 -4.193 6.995 -11.985 1.00 25.00 H new ATOM 0 HB3 CYS B 19 -2.702 7.466 -12.777 1.00 25.00 H new ATOM 0 HG CYS B 19 -3.204 9.309 -10.679 1.00 25.00 H new ATOM 613 N GLY B 20 -2.831 7.238 -15.719 1.00 25.00 N ATOM 614 CA GLY B 20 -1.808 7.603 -16.678 1.00 25.00 C ATOM 615 C GLY B 20 -2.408 8.449 -17.773 1.00 25.00 C ATOM 616 O GLY B 20 -1.839 9.462 -18.174 1.00 25.00 O ATOM 0 H GLY B 20 -3.039 6.241 -15.661 1.00 25.00 H new ATOM 0 HA2 GLY B 20 -1.009 8.152 -16.179 1.00 25.00 H new ATOM 0 HA3 GLY B 20 -1.360 6.705 -17.104 1.00 25.00 H new