USER MOD reduce.3.24.130724 H: found=0, std=0, add=269, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 270 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= -0.0555 K(o=-0.056,f=-1.3) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= -0.0608 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.603 K(o=0.6,f=-0.68) USER MOD Single : A 18 ASN : amide:sc= 0.913 K(o=0.91,f=0) USER MOD Single : A 19 TYR OH : rot 180:sc= -0.0019 USER MOD Single : B 4 GLN : amide:sc= -0.0596 X(o=-0.06,f=-0.48) USER MOD Single : B 5 HIS : no HD1:sc= -0.369 X(o=-0.37,f=-0.3) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc=-0.00217 X(o=-0.0022,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 -4.511 2.976 -5.607 1.00 0.00 N ATOM 11 CA ILE A 2 -3.239 2.228 -5.750 1.00 0.00 C ATOM 12 C ILE A 2 -2.392 2.757 -6.916 1.00 0.00 C ATOM 13 O ILE A 2 -1.171 2.821 -6.815 1.00 0.00 O ATOM 14 CB ILE A 2 -3.539 0.719 -5.851 1.00 0.00 C ATOM 15 CG1 ILE A 2 -2.275 -0.068 -6.249 1.00 0.00 C ATOM 16 CG2 ILE A 2 -4.655 0.471 -6.868 1.00 0.00 C ATOM 17 CD1 ILE A 2 -2.339 -1.585 -6.068 1.00 0.00 C ATOM 0 HA ILE A 2 -2.628 2.386 -4.861 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.865 0.369 -4.871 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -2.055 0.143 -7.296 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -1.437 0.312 -5.665 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -4.859 -0.598 -6.931 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -5.558 0.994 -6.553 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -4.345 0.840 -7.846 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -1.394 -2.029 -6.381 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.520 -1.819 -5.019 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -3.148 -1.990 -6.675 1.00 0.00 H new ATOM 29 N VAL A 3 -3.036 3.208 -7.992 1.00 0.00 N ATOM 30 CA VAL A 3 -2.480 3.981 -9.110 1.00 0.00 C ATOM 31 C VAL A 3 -1.502 5.055 -8.649 1.00 0.00 C ATOM 32 O VAL A 3 -0.457 5.236 -9.268 1.00 0.00 O ATOM 33 CB VAL A 3 -3.636 4.673 -9.849 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.158 5.282 -11.172 1.00 0.00 C ATOM 35 CG2 VAL A 3 -4.821 3.745 -10.169 1.00 0.00 C ATOM 0 H VAL A 3 -4.033 3.032 -8.117 1.00 0.00 H new ATOM 0 HA VAL A 3 -1.940 3.287 -9.754 1.00 0.00 H new ATOM 0 HB VAL A 3 -3.981 5.442 -9.157 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -3.996 5.765 -11.674 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -2.380 6.019 -10.973 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -2.757 4.495 -11.811 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -5.594 4.309 -10.690 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -4.481 2.925 -10.802 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.229 3.342 -9.242 1.00 0.00 H new ATOM 45 N GLU A 4 -1.795 5.742 -7.543 1.00 0.00 N ATOM 46 CA GLU A 4 -0.928 6.810 -7.041 1.00 0.00 C ATOM 47 C GLU A 4 0.431 6.281 -6.527 1.00 0.00 C ATOM 48 O GLU A 4 1.427 6.995 -6.536 1.00 0.00 O ATOM 49 CB GLU A 4 -1.689 7.618 -5.977 1.00 0.00 C ATOM 50 CG GLU A 4 -0.875 8.819 -5.498 1.00 0.00 C ATOM 51 CD GLU A 4 -1.732 9.767 -4.635 1.00 0.00 C ATOM 52 OE1 GLU A 4 -1.880 9.523 -3.414 1.00 0.00 O ATOM 53 OE2 GLU A 4 -2.266 10.765 -5.179 1.00 0.00 O ATOM 0 H GLU A 4 -2.627 5.577 -6.977 1.00 0.00 H new ATOM 0 HA GLU A 4 -0.675 7.473 -7.869 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -2.638 7.961 -6.389 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -1.924 6.975 -5.129 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -0.018 8.473 -4.921 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -0.482 9.361 -6.358 1.00 0.00 H new ATOM 60 N GLN A 5 0.493 5.011 -6.130 1.00 0.00 N ATOM 61 CA GLN A 5 1.729 4.281 -5.845 1.00 0.00 C ATOM 62 C GLN A 5 2.350 3.728 -7.136 1.00 0.00 C ATOM 63 O GLN A 5 3.517 3.960 -7.430 1.00 0.00 O ATOM 64 CB GLN A 5 1.414 3.121 -4.885 1.00 0.00 C ATOM 65 CG GLN A 5 2.659 2.518 -4.212 1.00 0.00 C ATOM 66 CD GLN A 5 3.351 3.492 -3.262 1.00 0.00 C ATOM 67 OE1 GLN A 5 4.379 4.081 -3.567 1.00 0.00 O ATOM 68 NE2 GLN A 5 2.822 3.706 -2.076 1.00 0.00 N ATOM 0 H GLN A 5 -0.343 4.442 -5.993 1.00 0.00 H new ATOM 0 HA GLN A 5 2.445 4.964 -5.388 1.00 0.00 H new ATOM 0 HB2 GLN A 5 0.731 3.475 -4.113 1.00 0.00 H new ATOM 0 HB3 GLN A 5 0.894 2.337 -5.435 1.00 0.00 H new ATOM 0 HG2 GLN A 5 2.370 1.623 -3.660 1.00 0.00 H new ATOM 0 HG3 GLN A 5 3.365 2.204 -4.981 1.00 0.00 H new ATOM 0 HE21 GLN A 5 1.965 3.223 -1.805 1.00 0.00 H new ATOM 0 HE22 GLN A 5 3.269 4.354 -1.428 1.00 0.00 H new ATOM 77 N CYS A 6 1.553 3.015 -7.922 1.00 0.00 N ATOM 78 CA CYS A 6 2.038 2.210 -9.041 1.00 0.00 C ATOM 79 C CYS A 6 2.490 3.010 -10.264 1.00 0.00 C ATOM 80 O CYS A 6 3.444 2.598 -10.917 1.00 0.00 O ATOM 81 CB CYS A 6 0.993 1.163 -9.416 1.00 0.00 C ATOM 82 SG CYS A 6 0.523 0.057 -8.065 1.00 0.00 S ATOM 0 H CYS A 6 0.541 2.978 -7.801 1.00 0.00 H new ATOM 0 HA CYS A 6 2.947 1.721 -8.689 1.00 0.00 H new ATOM 0 HB2 CYS A 6 0.100 1.672 -9.779 1.00 0.00 H new ATOM 0 HB3 CYS A 6 1.377 0.564 -10.242 1.00 0.00 H new ATOM 87 N CYS A 7 1.851 4.140 -10.577 1.00 0.00 N ATOM 88 CA CYS A 7 2.122 4.886 -11.810 1.00 0.00 C ATOM 89 C CYS A 7 3.360 5.793 -11.688 1.00 0.00 C ATOM 90 O CYS A 7 4.179 5.856 -12.606 1.00 0.00 O ATOM 91 CB CYS A 7 0.850 5.673 -12.157 1.00 0.00 C ATOM 92 SG CYS A 7 0.937 6.808 -13.572 1.00 0.00 S ATOM 0 H CYS A 7 1.135 4.563 -9.987 1.00 0.00 H new ATOM 0 HA CYS A 7 2.365 4.196 -12.618 1.00 0.00 H new ATOM 0 HB2 CYS A 7 0.051 4.957 -12.347 1.00 0.00 H new ATOM 0 HB3 CYS A 7 0.559 6.249 -11.279 1.00 0.00 H new ATOM 97 N THR A 8 3.513 6.468 -10.543 1.00 0.00 N ATOM 98 CA THR A 8 4.618 7.409 -10.274 1.00 0.00 C ATOM 99 C THR A 8 5.752 6.795 -9.436 1.00 0.00 C ATOM 100 O THR A 8 6.920 7.136 -9.645 1.00 0.00 O ATOM 101 CB THR A 8 4.059 8.718 -9.702 1.00 0.00 C ATOM 102 OG1 THR A 8 5.077 9.623 -9.341 1.00 0.00 O ATOM 103 CG2 THR A 8 3.133 8.515 -8.506 1.00 0.00 C ATOM 0 H THR A 8 2.864 6.378 -9.761 1.00 0.00 H new ATOM 0 HA THR A 8 5.102 7.645 -11.222 1.00 0.00 H new ATOM 0 HB THR A 8 3.472 9.139 -10.518 1.00 0.00 H new ATOM 0 HG1 THR A 8 4.675 10.442 -8.983 1.00 0.00 H new ATOM 0 HG21 THR A 8 2.776 9.483 -8.154 1.00 0.00 H new ATOM 0 HG22 THR A 8 2.283 7.901 -8.804 1.00 0.00 H new ATOM 0 HG23 THR A 8 3.678 8.016 -7.705 1.00 0.00 H new ATOM 111 N SER A 9 5.438 5.827 -8.566 1.00 0.00 N ATOM 112 CA SER A 9 6.433 4.963 -7.893 1.00 0.00 C ATOM 113 C SER A 9 6.401 3.559 -8.525 1.00 0.00 C ATOM 114 O SER A 9 6.282 3.452 -9.747 1.00 0.00 O ATOM 115 CB SER A 9 6.299 4.972 -6.355 1.00 0.00 C ATOM 116 OG SER A 9 6.172 6.292 -5.842 1.00 0.00 O ATOM 0 H SER A 9 4.476 5.614 -8.302 1.00 0.00 H new ATOM 0 HA SER A 9 7.429 5.374 -8.060 1.00 0.00 H new ATOM 0 HB2 SER A 9 5.429 4.384 -6.063 1.00 0.00 H new ATOM 0 HB3 SER A 9 7.172 4.493 -5.912 1.00 0.00 H new ATOM 0 HG SER A 9 6.088 6.257 -4.866 1.00 0.00 H new ATOM 122 N ILE A 10 6.544 2.477 -7.750 1.00 0.00 N ATOM 123 CA ILE A 10 6.662 1.093 -8.245 1.00 0.00 C ATOM 124 C ILE A 10 5.763 0.117 -7.470 1.00 0.00 C ATOM 125 O ILE A 10 5.496 0.320 -6.282 1.00 0.00 O ATOM 126 CB ILE A 10 8.138 0.620 -8.226 1.00 0.00 C ATOM 127 CG1 ILE A 10 8.780 0.791 -6.825 1.00 0.00 C ATOM 128 CG2 ILE A 10 8.941 1.351 -9.318 1.00 0.00 C ATOM 129 CD1 ILE A 10 10.217 0.280 -6.722 1.00 0.00 C ATOM 0 H ILE A 10 6.582 2.538 -6.733 1.00 0.00 H new ATOM 0 HA ILE A 10 6.314 1.095 -9.278 1.00 0.00 H new ATOM 0 HB ILE A 10 8.158 -0.448 -8.445 1.00 0.00 H new ATOM 0 HG12 ILE A 10 8.763 1.848 -6.558 1.00 0.00 H new ATOM 0 HG13 ILE A 10 8.167 0.267 -6.092 1.00 0.00 H new ATOM 0 HG21 ILE A 10 9.977 1.012 -9.297 1.00 0.00 H new ATOM 0 HG22 ILE A 10 8.508 1.134 -10.295 1.00 0.00 H new ATOM 0 HG23 ILE A 10 8.907 2.425 -9.137 1.00 0.00 H new ATOM 0 HD11 ILE A 10 10.588 0.439 -5.709 1.00 0.00 H new ATOM 0 HD12 ILE A 10 10.242 -0.785 -6.955 1.00 0.00 H new ATOM 0 HD13 ILE A 10 10.847 0.821 -7.428 1.00 0.00 H new ATOM 141 N CYS A 11 5.321 -0.948 -8.145 1.00 0.00 N ATOM 142 CA CYS A 11 4.434 -1.981 -7.600 1.00 0.00 C ATOM 143 C CYS A 11 4.774 -3.413 -8.064 1.00 0.00 C ATOM 144 O CYS A 11 5.557 -3.625 -8.993 1.00 0.00 O ATOM 145 CB CYS A 11 2.992 -1.629 -7.979 1.00 0.00 C ATOM 146 SG CYS A 11 2.239 -0.294 -7.028 1.00 0.00 S ATOM 0 H CYS A 11 5.579 -1.121 -9.117 1.00 0.00 H new ATOM 0 HA CYS A 11 4.571 -1.988 -6.519 1.00 0.00 H new ATOM 0 HB2 CYS A 11 2.969 -1.357 -9.034 1.00 0.00 H new ATOM 0 HB3 CYS A 11 2.378 -2.522 -7.867 1.00 0.00 H new ATOM 151 N SER A 12 4.159 -4.386 -7.384 1.00 0.00 N ATOM 152 CA SER A 12 4.272 -5.850 -7.520 1.00 0.00 C ATOM 153 C SER A 12 2.976 -6.500 -7.001 1.00 0.00 C ATOM 154 O SER A 12 2.102 -5.782 -6.513 1.00 0.00 O ATOM 155 CB SER A 12 5.502 -6.287 -6.707 1.00 0.00 C ATOM 156 OG SER A 12 5.677 -7.688 -6.702 1.00 0.00 O ATOM 0 H SER A 12 3.498 -4.146 -6.645 1.00 0.00 H new ATOM 0 HA SER A 12 4.400 -6.160 -8.557 1.00 0.00 H new ATOM 0 HB2 SER A 12 6.393 -5.814 -7.120 1.00 0.00 H new ATOM 0 HB3 SER A 12 5.400 -5.933 -5.681 1.00 0.00 H new ATOM 0 HG SER A 12 6.471 -7.917 -6.175 1.00 0.00 H new ATOM 162 N LEU A 13 2.825 -7.832 -7.018 1.00 0.00 N ATOM 163 CA LEU A 13 1.684 -8.518 -6.378 1.00 0.00 C ATOM 164 C LEU A 13 1.497 -8.141 -4.899 1.00 0.00 C ATOM 165 O LEU A 13 0.370 -8.138 -4.401 1.00 0.00 O ATOM 166 CB LEU A 13 1.711 -10.058 -6.546 1.00 0.00 C ATOM 167 CG LEU A 13 3.011 -10.742 -6.993 1.00 0.00 C ATOM 168 CD1 LEU A 13 4.063 -10.728 -5.880 1.00 0.00 C ATOM 169 CD2 LEU A 13 2.728 -12.200 -7.348 1.00 0.00 C ATOM 0 H LEU A 13 3.484 -8.465 -7.472 1.00 0.00 H new ATOM 0 HA LEU A 13 0.816 -8.149 -6.924 1.00 0.00 H new ATOM 0 HB2 LEU A 13 1.421 -10.497 -5.591 1.00 0.00 H new ATOM 0 HB3 LEU A 13 0.937 -10.323 -7.266 1.00 0.00 H new ATOM 0 HG LEU A 13 3.390 -10.193 -7.855 1.00 0.00 H new ATOM 0 HD11 LEU A 13 4.970 -11.220 -6.231 1.00 0.00 H new ATOM 0 HD12 LEU A 13 4.291 -9.697 -5.608 1.00 0.00 H new ATOM 0 HD13 LEU A 13 3.677 -11.256 -5.008 1.00 0.00 H new ATOM 0 HD21 LEU A 13 3.652 -12.683 -7.665 1.00 0.00 H new ATOM 0 HD22 LEU A 13 2.329 -12.716 -6.475 1.00 0.00 H new ATOM 0 HD23 LEU A 13 2.000 -12.243 -8.158 1.00 0.00 H new ATOM 181 N TYR A 14 2.577 -7.724 -4.234 1.00 0.00 N ATOM 182 CA TYR A 14 2.580 -7.123 -2.898 1.00 0.00 C ATOM 183 C TYR A 14 1.633 -5.912 -2.756 1.00 0.00 C ATOM 184 O TYR A 14 1.235 -5.563 -1.642 1.00 0.00 O ATOM 185 CB TYR A 14 4.030 -6.723 -2.565 1.00 0.00 C ATOM 186 CG TYR A 14 4.485 -7.202 -1.203 1.00 0.00 C ATOM 187 CD1 TYR A 14 4.966 -8.522 -1.067 1.00 0.00 C ATOM 188 CD2 TYR A 14 4.418 -6.353 -0.085 1.00 0.00 C ATOM 189 CE1 TYR A 14 5.391 -8.989 0.189 1.00 0.00 C ATOM 190 CE2 TYR A 14 4.848 -6.816 1.174 1.00 0.00 C ATOM 191 CZ TYR A 14 5.340 -8.134 1.314 1.00 0.00 C ATOM 192 OH TYR A 14 5.745 -8.577 2.536 1.00 0.00 O ATOM 0 H TYR A 14 3.514 -7.799 -4.629 1.00 0.00 H new ATOM 0 HA TYR A 14 2.200 -7.863 -2.193 1.00 0.00 H new ATOM 0 HB2 TYR A 14 4.696 -7.129 -3.326 1.00 0.00 H new ATOM 0 HB3 TYR A 14 4.120 -5.638 -2.609 1.00 0.00 H new ATOM 0 HD1 TYR A 14 5.008 -9.173 -1.928 1.00 0.00 H new ATOM 0 HD2 TYR A 14 4.038 -5.348 -0.191 1.00 0.00 H new ATOM 0 HE1 TYR A 14 5.756 -10.000 0.295 1.00 0.00 H new ATOM 0 HE2 TYR A 14 4.802 -6.163 2.033 1.00 0.00 H new ATOM 0 HH TYR A 14 5.643 -7.859 3.195 1.00 0.00 H new ATOM 202 N GLN A 15 1.270 -5.246 -3.862 1.00 0.00 N ATOM 203 CA GLN A 15 0.320 -4.137 -3.918 1.00 0.00 C ATOM 204 C GLN A 15 -0.923 -4.513 -4.741 1.00 0.00 C ATOM 205 O GLN A 15 -2.044 -4.357 -4.262 1.00 0.00 O ATOM 206 CB GLN A 15 1.051 -2.923 -4.505 1.00 0.00 C ATOM 207 CG GLN A 15 2.385 -2.622 -3.801 1.00 0.00 C ATOM 208 CD GLN A 15 2.212 -1.937 -2.445 1.00 0.00 C ATOM 209 OE1 GLN A 15 2.362 -0.731 -2.305 1.00 0.00 O ATOM 210 NE2 GLN A 15 1.895 -2.663 -1.391 1.00 0.00 N ATOM 0 H GLN A 15 1.650 -5.480 -4.779 1.00 0.00 H new ATOM 0 HA GLN A 15 -0.042 -3.896 -2.918 1.00 0.00 H new ATOM 0 HB2 GLN A 15 1.238 -3.097 -5.565 1.00 0.00 H new ATOM 0 HB3 GLN A 15 0.405 -2.048 -4.434 1.00 0.00 H new ATOM 0 HG2 GLN A 15 2.933 -3.554 -3.662 1.00 0.00 H new ATOM 0 HG3 GLN A 15 2.993 -1.988 -4.446 1.00 0.00 H new ATOM 0 HE21 GLN A 15 1.765 -3.670 -1.486 1.00 0.00 H new ATOM 0 HE22 GLN A 15 1.779 -2.217 -0.481 1.00 0.00 H new ATOM 219 N LEU A 16 -0.742 -5.065 -5.946 1.00 0.00 N ATOM 220 CA LEU A 16 -1.817 -5.328 -6.920 1.00 0.00 C ATOM 221 C LEU A 16 -2.829 -6.383 -6.460 1.00 0.00 C ATOM 222 O LEU A 16 -3.983 -6.334 -6.878 1.00 0.00 O ATOM 223 CB LEU A 16 -1.196 -5.821 -8.233 1.00 0.00 C ATOM 224 CG LEU A 16 -0.596 -4.816 -9.206 1.00 0.00 C ATOM 225 CD1 LEU A 16 -1.685 -4.029 -9.903 1.00 0.00 C ATOM 226 CD2 LEU A 16 0.328 -3.794 -8.579 1.00 0.00 C ATOM 0 H LEU A 16 0.178 -5.350 -6.283 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.353 -4.387 -7.039 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -0.412 -6.533 -7.976 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -1.966 -6.375 -8.770 1.00 0.00 H new ATOM 0 HG LEU A 16 -0.015 -5.434 -9.891 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -1.234 -3.317 -10.594 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -2.330 -4.712 -10.456 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -2.276 -3.491 -9.162 1.00 0.00 H new ATOM 0 HD21 LEU A 16 0.705 -3.123 -9.351 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -0.219 -3.218 -7.833 1.00 0.00 H new ATOM 0 HD23 LEU A 16 1.164 -4.304 -8.102 1.00 0.00 H new ATOM 238 N GLU A 17 -2.443 -7.330 -5.598 1.00 0.00 N ATOM 239 CA GLU A 17 -3.360 -8.407 -5.177 1.00 0.00 C ATOM 240 C GLU A 17 -4.449 -7.893 -4.211 1.00 0.00 C ATOM 241 O GLU A 17 -5.397 -8.601 -3.874 1.00 0.00 O ATOM 242 CB GLU A 17 -2.555 -9.611 -4.652 1.00 0.00 C ATOM 243 CG GLU A 17 -3.285 -10.937 -4.924 1.00 0.00 C ATOM 244 CD GLU A 17 -2.640 -12.174 -4.260 1.00 0.00 C ATOM 245 OE1 GLU A 17 -1.535 -12.091 -3.671 1.00 0.00 O ATOM 246 OE2 GLU A 17 -3.256 -13.264 -4.351 1.00 0.00 O ATOM 0 H GLU A 17 -1.514 -7.377 -5.180 1.00 0.00 H new ATOM 0 HA GLU A 17 -3.917 -8.764 -6.043 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -1.574 -9.630 -5.127 1.00 0.00 H new ATOM 0 HB3 GLU A 17 -2.388 -9.499 -3.581 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -4.314 -10.849 -4.575 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -3.327 -11.099 -6.001 1.00 0.00 H new ATOM 253 N ASN A 18 -4.351 -6.615 -3.835 1.00 0.00 N ATOM 254 CA ASN A 18 -5.402 -5.874 -3.136 1.00 0.00 C ATOM 255 C ASN A 18 -6.544 -5.449 -4.071 1.00 0.00 C ATOM 256 O ASN A 18 -7.627 -5.122 -3.574 1.00 0.00 O ATOM 257 CB ASN A 18 -4.808 -4.627 -2.461 1.00 0.00 C ATOM 258 CG ASN A 18 -3.899 -4.965 -1.295 1.00 0.00 C ATOM 259 OD1 ASN A 18 -4.336 -5.241 -0.187 1.00 0.00 O ATOM 260 ND2 ASN A 18 -2.604 -4.962 -1.512 1.00 0.00 N ATOM 0 H ASN A 18 -3.518 -6.054 -4.013 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.820 -6.547 -2.387 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -4.247 -4.053 -3.198 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.619 -3.989 -2.110 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.960 -5.190 -0.755 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.243 -4.731 -2.437 1.00 0.00 H new ATOM 267 N TYR A 19 -6.347 -5.436 -5.398 1.00 0.00 N ATOM 268 CA TYR A 19 -7.424 -5.037 -6.312 1.00 0.00 C ATOM 269 C TYR A 19 -8.407 -6.175 -6.579 1.00 0.00 C ATOM 270 O TYR A 19 -9.567 -5.916 -6.912 1.00 0.00 O ATOM 271 CB TYR A 19 -6.849 -4.668 -7.666 1.00 0.00 C ATOM 272 CG TYR A 19 -6.323 -3.283 -7.885 1.00 0.00 C ATOM 273 CD1 TYR A 19 -5.005 -3.171 -8.326 1.00 0.00 C ATOM 274 CD2 TYR A 19 -7.217 -2.208 -8.018 1.00 0.00 C ATOM 275 CE1 TYR A 19 -4.640 -2.100 -9.148 1.00 0.00 C ATOM 276 CE2 TYR A 19 -6.815 -1.063 -8.737 1.00 0.00 C ATOM 277 CZ TYR A 19 -5.558 -1.051 -9.386 1.00 0.00 C ATOM 278 OH TYR A 19 -5.224 -0.008 -10.190 1.00 0.00 O ATOM 0 H TYR A 19 -5.471 -5.692 -5.853 1.00 0.00 H new ATOM 0 HA TYR A 19 -7.931 -4.201 -5.831 1.00 0.00 H new ATOM 0 HB2 TYR A 19 -6.038 -5.364 -7.878 1.00 0.00 H new ATOM 0 HB3 TYR A 19 -7.625 -4.846 -8.411 1.00 0.00 H new ATOM 0 HD1 TYR A 19 -4.270 -3.907 -8.035 1.00 0.00 H new ATOM 0 HD2 TYR A 19 -8.201 -2.257 -7.575 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -3.659 -2.074 -9.600 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -7.463 -0.201 -8.792 1.00 0.00 H new ATOM 0 HH TYR A 19 -5.975 0.619 -10.241 1.00 0.00 H new ATOM 288 N CYS A 20 -7.926 -7.423 -6.529 1.00 0.00 N ATOM 289 CA CYS A 20 -8.706 -8.574 -6.933 1.00 0.00 C ATOM 290 C CYS A 20 -10.011 -8.709 -6.146 1.00 0.00 C ATOM 291 O CYS A 20 -10.100 -8.342 -4.968 1.00 0.00 O ATOM 292 CB CYS A 20 -7.922 -9.877 -6.786 1.00 0.00 C ATOM 293 SG CYS A 20 -6.211 -9.910 -7.366 1.00 0.00 S ATOM 0 H CYS A 20 -6.986 -7.652 -6.206 1.00 0.00 H new ATOM 0 HA CYS A 20 -8.941 -8.401 -7.983 1.00 0.00 H new ATOM 0 HB2 CYS A 20 -7.922 -10.149 -5.730 1.00 0.00 H new ATOM 0 HB3 CYS A 20 -8.469 -10.657 -7.316 1.00 0.00 H new ATOM 385 N GLN B 4 7.882 -2.673 -10.777 1.00 0.00 N ATOM 386 CA GLN B 4 7.768 -1.806 -11.968 1.00 0.00 C ATOM 387 C GLN B 4 6.755 -0.659 -11.815 1.00 0.00 C ATOM 388 O GLN B 4 5.820 -0.741 -11.014 1.00 0.00 O ATOM 389 CB GLN B 4 7.442 -2.656 -13.215 1.00 0.00 C ATOM 390 CG GLN B 4 6.301 -3.673 -13.020 1.00 0.00 C ATOM 391 CD GLN B 4 5.991 -4.499 -14.273 1.00 0.00 C ATOM 392 OE1 GLN B 4 6.636 -4.412 -15.311 1.00 0.00 O ATOM 393 NE2 GLN B 4 4.977 -5.337 -14.223 1.00 0.00 N ATOM 0 HA GLN B 4 8.739 -1.326 -12.088 1.00 0.00 H new ATOM 0 HB2 GLN B 4 7.179 -1.988 -14.035 1.00 0.00 H new ATOM 0 HB3 GLN B 4 8.341 -3.193 -13.517 1.00 0.00 H new ATOM 0 HG2 GLN B 4 6.564 -4.349 -12.206 1.00 0.00 H new ATOM 0 HG3 GLN B 4 5.400 -3.141 -12.714 1.00 0.00 H new ATOM 0 HE21 GLN B 4 4.428 -5.423 -13.367 1.00 0.00 H new ATOM 0 HE22 GLN B 4 4.740 -5.900 -15.040 1.00 0.00 H new ATOM 402 N HIS B 5 6.952 0.399 -12.604 1.00 0.00 N ATOM 403 CA HIS B 5 6.066 1.562 -12.721 1.00 0.00 C ATOM 404 C HIS B 5 5.016 1.367 -13.824 1.00 0.00 C ATOM 405 O HIS B 5 5.350 0.972 -14.939 1.00 0.00 O ATOM 406 CB HIS B 5 6.898 2.825 -12.967 1.00 0.00 C ATOM 407 CG HIS B 5 8.038 2.686 -13.954 1.00 0.00 C ATOM 408 ND1 HIS B 5 9.379 2.741 -13.642 1.00 0.00 N ATOM 409 CD2 HIS B 5 7.949 2.471 -15.304 1.00 0.00 C ATOM 410 CE1 HIS B 5 10.083 2.564 -14.776 1.00 0.00 C ATOM 411 NE2 HIS B 5 9.254 2.394 -15.820 1.00 0.00 N ATOM 0 H HIS B 5 7.771 0.473 -13.207 1.00 0.00 H new ATOM 0 HA HIS B 5 5.522 1.674 -11.783 1.00 0.00 H new ATOM 0 HB2 HIS B 5 6.232 3.612 -13.320 1.00 0.00 H new ATOM 0 HB3 HIS B 5 7.308 3.158 -12.013 1.00 0.00 H new ATOM 0 HD2 HIS B 5 7.036 2.377 -15.872 1.00 0.00 H new ATOM 0 HE1 HIS B 5 11.161 2.559 -14.838 1.00 0.00 H new ATOM 0 HE2 HIS B 5 9.519 2.240 -16.793 1.00 0.00 H new ATOM 419 N LEU B 6 3.737 1.608 -13.513 1.00 0.00 N ATOM 420 CA LEU B 6 2.592 1.294 -14.375 1.00 0.00 C ATOM 421 C LEU B 6 1.387 2.210 -14.134 1.00 0.00 C ATOM 422 O LEU B 6 0.921 2.367 -13.007 1.00 0.00 O ATOM 423 CB LEU B 6 2.113 -0.136 -14.111 1.00 0.00 C ATOM 424 CG LEU B 6 3.171 -1.226 -14.130 1.00 0.00 C ATOM 425 CD1 LEU B 6 2.578 -2.464 -13.453 1.00 0.00 C ATOM 426 CD2 LEU B 6 3.685 -1.671 -15.497 1.00 0.00 C ATOM 0 H LEU B 6 3.463 2.039 -12.630 1.00 0.00 H new ATOM 0 HA LEU B 6 2.947 1.430 -15.397 1.00 0.00 H new ATOM 0 HB2 LEU B 6 1.622 -0.156 -13.138 1.00 0.00 H new ATOM 0 HB3 LEU B 6 1.356 -0.384 -14.855 1.00 0.00 H new ATOM 0 HG LEU B 6 4.030 -0.786 -13.624 1.00 0.00 H new ATOM 0 HD11 LEU B 6 3.316 -3.266 -13.451 1.00 0.00 H new ATOM 0 HD12 LEU B 6 2.304 -2.221 -12.426 1.00 0.00 H new ATOM 0 HD13 LEU B 6 1.692 -2.788 -13.999 1.00 0.00 H new ATOM 0 HD21 LEU B 6 4.434 -2.452 -15.367 1.00 0.00 H new ATOM 0 HD22 LEU B 6 2.856 -2.058 -16.089 1.00 0.00 H new ATOM 0 HD23 LEU B 6 4.132 -0.821 -16.012 1.00 0.00 H new ATOM 438 N CYS B 7 0.824 2.727 -15.214 1.00 0.00 N ATOM 439 CA CYS B 7 -0.310 3.646 -15.226 1.00 0.00 C ATOM 440 C CYS B 7 -1.456 3.019 -16.037 1.00 0.00 C ATOM 441 O CYS B 7 -1.220 2.551 -17.157 1.00 0.00 O ATOM 442 CB CYS B 7 0.163 4.959 -15.866 1.00 0.00 C ATOM 443 SG CYS B 7 1.640 5.710 -15.132 1.00 0.00 S ATOM 0 H CYS B 7 1.159 2.509 -16.152 1.00 0.00 H new ATOM 0 HA CYS B 7 -0.676 3.842 -14.218 1.00 0.00 H new ATOM 0 HB2 CYS B 7 0.359 4.776 -16.922 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -0.652 5.681 -15.814 1.00 0.00 H new ATOM 448 N GLY B 8 -2.680 2.988 -15.499 1.00 0.00 N ATOM 449 CA GLY B 8 -3.883 2.554 -16.230 1.00 0.00 C ATOM 450 C GLY B 8 -3.761 1.150 -16.826 1.00 0.00 C ATOM 451 O GLY B 8 -3.665 0.164 -16.095 1.00 0.00 O ATOM 0 H GLY B 8 -2.869 3.265 -14.536 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -4.738 2.581 -15.555 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -4.088 3.264 -17.031 1.00 0.00 H new ATOM 455 N SER B 9 -3.724 1.045 -18.156 1.00 0.00 N ATOM 456 CA SER B 9 -3.591 -0.217 -18.905 1.00 0.00 C ATOM 457 C SER B 9 -2.352 -1.041 -18.535 1.00 0.00 C ATOM 458 O SER B 9 -2.444 -2.264 -18.440 1.00 0.00 O ATOM 459 CB SER B 9 -3.511 0.098 -20.404 1.00 0.00 C ATOM 460 OG SER B 9 -4.646 0.840 -20.822 1.00 0.00 O ATOM 0 H SER B 9 -3.788 1.860 -18.766 1.00 0.00 H new ATOM 0 HA SER B 9 -4.466 -0.813 -18.646 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.603 0.664 -20.614 1.00 0.00 H new ATOM 0 HB3 SER B 9 -3.447 -0.830 -20.973 1.00 0.00 H new ATOM 0 HG SER B 9 -4.576 1.033 -21.780 1.00 0.00 H new ATOM 466 N HIS B 10 -1.203 -0.404 -18.273 1.00 0.00 N ATOM 467 CA HIS B 10 -0.006 -1.103 -17.773 1.00 0.00 C ATOM 468 C HIS B 10 -0.229 -1.642 -16.365 1.00 0.00 C ATOM 469 O HIS B 10 0.254 -2.713 -16.016 1.00 0.00 O ATOM 470 CB HIS B 10 1.182 -0.139 -17.722 1.00 0.00 C ATOM 471 CG HIS B 10 1.599 0.393 -19.061 1.00 0.00 C ATOM 472 ND1 HIS B 10 2.357 -0.238 -20.023 1.00 0.00 N ATOM 473 CD2 HIS B 10 1.271 1.626 -19.538 1.00 0.00 C ATOM 474 CE1 HIS B 10 2.483 0.607 -21.061 1.00 0.00 C ATOM 475 NE2 HIS B 10 1.835 1.762 -20.814 1.00 0.00 N ATOM 0 H HIS B 10 -1.075 0.600 -18.399 1.00 0.00 H new ATOM 0 HA HIS B 10 0.195 -1.930 -18.454 1.00 0.00 H new ATOM 0 HB2 HIS B 10 0.928 0.699 -17.073 1.00 0.00 H new ATOM 0 HB3 HIS B 10 2.030 -0.649 -17.266 1.00 0.00 H new ATOM 0 HD2 HIS B 10 0.680 2.369 -19.023 1.00 0.00 H new ATOM 0 HE1 HIS B 10 3.028 0.390 -21.968 1.00 0.00 H new ATOM 0 HE2 HIS B 10 1.768 2.572 -21.431 1.00 0.00 H new ATOM 483 N LEU B 11 -0.950 -0.883 -15.541 1.00 0.00 N ATOM 484 CA LEU B 11 -1.194 -1.203 -14.142 1.00 0.00 C ATOM 485 C LEU B 11 -2.119 -2.426 -14.085 1.00 0.00 C ATOM 486 O LEU B 11 -1.831 -3.391 -13.384 1.00 0.00 O ATOM 487 CB LEU B 11 -1.767 0.055 -13.468 1.00 0.00 C ATOM 488 CG LEU B 11 -1.410 0.242 -11.988 1.00 0.00 C ATOM 489 CD1 LEU B 11 -2.284 1.351 -11.425 1.00 0.00 C ATOM 490 CD2 LEU B 11 -1.622 -1.016 -11.168 1.00 0.00 C ATOM 0 H LEU B 11 -1.388 -0.011 -15.837 1.00 0.00 H new ATOM 0 HA LEU B 11 -0.289 -1.473 -13.598 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -1.420 0.929 -14.019 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -2.853 0.031 -13.560 1.00 0.00 H new ATOM 0 HG LEU B 11 -0.350 0.490 -11.928 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -2.047 1.502 -10.372 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -2.099 2.274 -11.974 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -3.333 1.073 -11.525 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -1.353 -0.823 -10.130 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -2.669 -1.313 -11.222 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -0.996 -1.817 -11.562 1.00 0.00 H new ATOM 502 N VAL B 12 -3.148 -2.444 -14.942 1.00 0.00 N ATOM 503 CA VAL B 12 -3.980 -3.622 -15.211 1.00 0.00 C ATOM 504 C VAL B 12 -3.126 -4.759 -15.776 1.00 0.00 C ATOM 505 O VAL B 12 -3.396 -5.897 -15.451 1.00 0.00 O ATOM 506 CB VAL B 12 -5.152 -3.306 -16.171 1.00 0.00 C ATOM 507 CG1 VAL B 12 -5.918 -4.549 -16.634 1.00 0.00 C ATOM 508 CG2 VAL B 12 -6.156 -2.373 -15.477 1.00 0.00 C ATOM 0 H VAL B 12 -3.430 -1.623 -15.478 1.00 0.00 H new ATOM 0 HA VAL B 12 -4.414 -3.933 -14.261 1.00 0.00 H new ATOM 0 HB VAL B 12 -4.701 -2.841 -17.048 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -6.725 -4.251 -17.304 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -5.239 -5.220 -17.160 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -6.336 -5.062 -15.768 1.00 0.00 H new ATOM 0 HG21 VAL B 12 -6.979 -2.154 -16.157 1.00 0.00 H new ATOM 0 HG22 VAL B 12 -6.545 -2.858 -14.582 1.00 0.00 H new ATOM 0 HG23 VAL B 12 -5.658 -1.444 -15.199 1.00 0.00 H new ATOM 518 N GLU B 13 -2.049 -4.525 -16.531 1.00 0.00 N ATOM 519 CA GLU B 13 -1.195 -5.618 -17.031 1.00 0.00 C ATOM 520 C GLU B 13 -0.477 -6.358 -15.881 1.00 0.00 C ATOM 521 O GLU B 13 -0.168 -7.545 -16.020 1.00 0.00 O ATOM 522 CB GLU B 13 -0.219 -5.098 -18.100 1.00 0.00 C ATOM 523 CG GLU B 13 0.349 -6.217 -18.980 1.00 0.00 C ATOM 524 CD GLU B 13 1.189 -5.638 -20.131 1.00 0.00 C ATOM 525 OE1 GLU B 13 0.682 -5.549 -21.277 1.00 0.00 O ATOM 526 OE2 GLU B 13 2.370 -5.277 -19.905 1.00 0.00 O ATOM 0 H GLU B 13 -1.744 -3.593 -16.811 1.00 0.00 H new ATOM 0 HA GLU B 13 -1.836 -6.358 -17.510 1.00 0.00 H new ATOM 0 HB2 GLU B 13 -0.731 -4.371 -18.730 1.00 0.00 H new ATOM 0 HB3 GLU B 13 0.602 -4.574 -17.611 1.00 0.00 H new ATOM 0 HG2 GLU B 13 0.964 -6.884 -18.375 1.00 0.00 H new ATOM 0 HG3 GLU B 13 -0.467 -6.816 -19.385 1.00 0.00 H new ATOM 533 N ALA B 14 -0.282 -5.701 -14.727 1.00 0.00 N ATOM 534 CA ALA B 14 0.145 -6.370 -13.504 1.00 0.00 C ATOM 535 C ALA B 14 -1.070 -6.940 -12.764 1.00 0.00 C ATOM 536 O ALA B 14 -1.107 -8.127 -12.480 1.00 0.00 O ATOM 537 CB ALA B 14 0.953 -5.402 -12.650 1.00 0.00 C ATOM 0 H ALA B 14 -0.417 -4.695 -14.623 1.00 0.00 H new ATOM 0 HA ALA B 14 0.793 -7.213 -13.743 1.00 0.00 H new ATOM 0 HB1 ALA B 14 1.272 -5.902 -11.736 1.00 0.00 H new ATOM 0 HB2 ALA B 14 1.829 -5.070 -13.207 1.00 0.00 H new ATOM 0 HB3 ALA B 14 0.337 -4.540 -12.395 1.00 0.00 H new ATOM 543 N LEU B 15 -2.108 -6.149 -12.526 1.00 0.00 N ATOM 544 CA LEU B 15 -3.347 -6.545 -11.867 1.00 0.00 C ATOM 545 C LEU B 15 -3.932 -7.861 -12.418 1.00 0.00 C ATOM 546 O LEU B 15 -4.187 -8.813 -11.688 1.00 0.00 O ATOM 547 CB LEU B 15 -4.325 -5.382 -12.117 1.00 0.00 C ATOM 548 CG LEU B 15 -5.316 -5.149 -11.001 1.00 0.00 C ATOM 549 CD1 LEU B 15 -6.287 -4.058 -11.432 1.00 0.00 C ATOM 550 CD2 LEU B 15 -6.034 -6.420 -10.629 1.00 0.00 C ATOM 0 H LEU B 15 -2.110 -5.167 -12.800 1.00 0.00 H new ATOM 0 HA LEU B 15 -3.168 -6.734 -10.809 1.00 0.00 H new ATOM 0 HB2 LEU B 15 -3.751 -4.468 -12.274 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -4.873 -5.576 -13.039 1.00 0.00 H new ATOM 0 HG LEU B 15 -4.786 -4.824 -10.106 1.00 0.00 H new ATOM 0 HD11 LEU B 15 -7.009 -3.878 -10.636 1.00 0.00 H new ATOM 0 HD12 LEU B 15 -5.736 -3.140 -11.636 1.00 0.00 H new ATOM 0 HD13 LEU B 15 -6.812 -4.374 -12.334 1.00 0.00 H new ATOM 0 HD21 LEU B 15 -6.739 -6.217 -9.823 1.00 0.00 H new ATOM 0 HD22 LEU B 15 -6.574 -6.800 -11.496 1.00 0.00 H new ATOM 0 HD23 LEU B 15 -5.309 -7.164 -10.298 1.00 0.00 H new ATOM 562 N TYR B 16 -4.061 -7.925 -13.736 1.00 0.00 N ATOM 563 CA TYR B 16 -4.603 -9.038 -14.517 1.00 0.00 C ATOM 564 C TYR B 16 -3.755 -10.304 -14.334 1.00 0.00 C ATOM 565 O TYR B 16 -4.285 -11.413 -14.302 1.00 0.00 O ATOM 566 CB TYR B 16 -4.656 -8.556 -15.985 1.00 0.00 C ATOM 567 CG TYR B 16 -5.520 -9.324 -16.966 1.00 0.00 C ATOM 568 CD1 TYR B 16 -5.314 -10.696 -17.207 1.00 0.00 C ATOM 569 CD2 TYR B 16 -6.514 -8.628 -17.683 1.00 0.00 C ATOM 570 CE1 TYR B 16 -6.146 -11.397 -18.096 1.00 0.00 C ATOM 571 CE2 TYR B 16 -7.339 -9.321 -18.590 1.00 0.00 C ATOM 572 CZ TYR B 16 -7.167 -10.712 -18.791 1.00 0.00 C ATOM 573 OH TYR B 16 -7.984 -11.380 -19.652 1.00 0.00 O ATOM 0 H TYR B 16 -3.771 -7.150 -14.332 1.00 0.00 H new ATOM 0 HA TYR B 16 -5.603 -9.316 -14.183 1.00 0.00 H new ATOM 0 HB2 TYR B 16 -4.997 -7.521 -15.982 1.00 0.00 H new ATOM 0 HB3 TYR B 16 -3.637 -8.555 -16.371 1.00 0.00 H new ATOM 0 HD1 TYR B 16 -4.510 -11.213 -16.705 1.00 0.00 H new ATOM 0 HD2 TYR B 16 -6.643 -7.566 -17.537 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -6.005 -12.457 -18.248 1.00 0.00 H new ATOM 0 HE2 TYR B 16 -8.106 -8.789 -19.134 1.00 0.00 H new ATOM 0 HH TYR B 16 -8.630 -10.754 -20.042 1.00 0.00 H new ATOM 583 N LEU B 17 -2.446 -10.152 -14.112 1.00 0.00 N ATOM 584 CA LEU B 17 -1.503 -11.247 -13.888 1.00 0.00 C ATOM 585 C LEU B 17 -1.535 -11.707 -12.427 1.00 0.00 C ATOM 586 O LEU B 17 -1.525 -12.897 -12.120 1.00 0.00 O ATOM 587 CB LEU B 17 -0.111 -10.699 -14.242 1.00 0.00 C ATOM 588 CG LEU B 17 1.041 -11.692 -14.022 1.00 0.00 C ATOM 589 CD1 LEU B 17 0.892 -12.974 -14.838 1.00 0.00 C ATOM 590 CD2 LEU B 17 2.372 -11.035 -14.390 1.00 0.00 C ATOM 0 H LEU B 17 -2.002 -9.234 -14.083 1.00 0.00 H new ATOM 0 HA LEU B 17 -1.760 -12.111 -14.500 1.00 0.00 H new ATOM 0 HB2 LEU B 17 -0.112 -10.389 -15.287 1.00 0.00 H new ATOM 0 HB3 LEU B 17 0.077 -9.807 -13.645 1.00 0.00 H new ATOM 0 HG LEU B 17 1.014 -11.963 -12.967 1.00 0.00 H new ATOM 0 HD11 LEU B 17 1.737 -13.633 -14.638 1.00 0.00 H new ATOM 0 HD12 LEU B 17 -0.034 -13.477 -14.560 1.00 0.00 H new ATOM 0 HD13 LEU B 17 0.867 -12.729 -15.900 1.00 0.00 H new ATOM 0 HD21 LEU B 17 3.184 -11.745 -14.232 1.00 0.00 H new ATOM 0 HD22 LEU B 17 2.352 -10.734 -15.438 1.00 0.00 H new ATOM 0 HD23 LEU B 17 2.530 -10.157 -13.764 1.00 0.00 H new ATOM 602 N VAL B 18 -1.601 -10.720 -11.535 1.00 0.00 N ATOM 603 CA VAL B 18 -1.617 -10.837 -10.081 1.00 0.00 C ATOM 604 C VAL B 18 -2.900 -11.510 -9.600 1.00 0.00 C ATOM 605 O VAL B 18 -2.865 -12.353 -8.707 1.00 0.00 O ATOM 606 CB VAL B 18 -1.427 -9.420 -9.486 1.00 0.00 C ATOM 607 CG1 VAL B 18 -1.715 -9.438 -7.994 1.00 0.00 C ATOM 608 CG2 VAL B 18 0.049 -9.031 -9.714 1.00 0.00 C ATOM 0 H VAL B 18 -1.648 -9.746 -11.834 1.00 0.00 H new ATOM 0 HA VAL B 18 -0.803 -11.476 -9.738 1.00 0.00 H new ATOM 0 HB VAL B 18 -2.105 -8.710 -9.959 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.579 -8.437 -7.585 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -2.742 -9.762 -7.826 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -1.031 -10.128 -7.500 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.230 -8.035 -9.309 1.00 0.00 H new ATOM 0 HG22 VAL B 18 0.696 -9.750 -9.212 1.00 0.00 H new ATOM 0 HG23 VAL B 18 0.265 -9.033 -10.782 1.00 0.00 H new ATOM 618 N CYS B 19 -4.021 -11.216 -10.249 1.00 0.00 N ATOM 619 CA CYS B 19 -5.291 -11.881 -9.998 1.00 0.00 C ATOM 620 C CYS B 19 -5.404 -13.155 -10.842 1.00 0.00 C ATOM 621 O CYS B 19 -6.103 -14.089 -10.442 1.00 0.00 O ATOM 622 CB CYS B 19 -6.415 -10.890 -10.291 1.00 0.00 C ATOM 623 SG CYS B 19 -6.367 -9.374 -9.308 1.00 0.00 S ATOM 0 H CYS B 19 -4.072 -10.500 -10.973 1.00 0.00 H new ATOM 0 HA CYS B 19 -5.362 -12.194 -8.956 1.00 0.00 H new ATOM 0 HB2 CYS B 19 -6.378 -10.623 -11.347 1.00 0.00 H new ATOM 0 HB3 CYS B 19 -7.371 -11.386 -10.121 1.00 0.00 H new ATOM 674 N GLY B 23 -10.673 -12.099 -11.118 1.00 0.00 N ATOM 675 CA GLY B 23 -11.382 -10.829 -11.288 1.00 0.00 C ATOM 676 C GLY B 23 -10.884 -9.740 -10.327 1.00 0.00 C ATOM 677 O GLY B 23 -10.148 -10.010 -9.382 1.00 0.00 O ATOM 0 HA2 GLY B 23 -11.261 -10.485 -12.315 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -12.448 -10.989 -11.129 1.00 0.00 H new ATOM 681 N PHE B 24 -11.244 -8.493 -10.623 1.00 0.00 N ATOM 682 CA PHE B 24 -10.742 -7.258 -10.003 1.00 0.00 C ATOM 683 C PHE B 24 -11.596 -6.023 -10.357 1.00 0.00 C ATOM 684 O PHE B 24 -12.467 -6.085 -11.230 1.00 0.00 O ATOM 685 CB PHE B 24 -9.293 -7.037 -10.458 1.00 0.00 C ATOM 686 CG PHE B 24 -8.990 -7.103 -11.948 1.00 0.00 C ATOM 687 CD1 PHE B 24 -8.722 -8.340 -12.565 1.00 0.00 C ATOM 688 CD2 PHE B 24 -8.819 -5.915 -12.681 1.00 0.00 C ATOM 689 CE1 PHE B 24 -8.354 -8.391 -13.921 1.00 0.00 C ATOM 690 CE2 PHE B 24 -8.388 -5.956 -14.023 1.00 0.00 C ATOM 691 CZ PHE B 24 -8.180 -7.201 -14.646 1.00 0.00 C ATOM 0 H PHE B 24 -11.937 -8.301 -11.346 1.00 0.00 H new ATOM 0 HA PHE B 24 -10.798 -7.377 -8.921 1.00 0.00 H new ATOM 0 HB2 PHE B 24 -8.976 -6.059 -10.097 1.00 0.00 H new ATOM 0 HB3 PHE B 24 -8.670 -7.779 -9.958 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -8.799 -9.254 -11.994 1.00 0.00 H new ATOM 0 HD2 PHE B 24 -9.020 -4.963 -12.212 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -8.205 -9.345 -14.405 1.00 0.00 H new ATOM 0 HE2 PHE B 24 -8.219 -5.039 -14.569 1.00 0.00 H new ATOM 0 HZ PHE B 24 -7.886 -7.241 -15.684 1.00 0.00 H new