USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 331 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: B 4 GLN : amide:sc= -0.46 K(o=-0.35,f=-1.7) USER MOD Set 1.2: B 5 HIS : no HE2:sc= 0.107 K(o=-0.35,f=-1.7) USER MOD Single : A 1 GLY N :NH3+ -177:sc= 0 (180deg=-0.00594) USER MOD Single : A 5 GLN : amide:sc= -1.13 K(o=-1.1,f=-1.8) USER MOD Single : A 8 THR OG1 : rot -40:sc= 0.105 USER MOD Single : A 9 SER OG : rot 88:sc= -0.171 USER MOD Single : A 12 SER OG : rot -170:sc= 0.284 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc=-0.00866 X(o=-0.0087,f=-0.31) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.29) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc=-0.00527 K(o=-0.0053,f=-0.52) USER MOD Single : B 1 PHE N :NH3+ 142:sc= 0.585 (180deg=0.0274) USER MOD Single : B 3 ASN : amide:sc= 0.028 X(o=0.028,f=0) USER MOD Single : B 9 SER OG : rot -17:sc= 0.451 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 2.995 -2.601 -1.355 1.00 25.00 N ATOM 2 CA GLY A 1 2.953 -1.109 -1.437 1.00 25.00 C ATOM 3 C GLY A 1 2.087 -0.518 -2.534 1.00 25.00 C ATOM 4 O GLY A 1 1.209 0.327 -2.389 1.00 25.00 O ATOM 0 H1 GLY A 1 3.575 -2.888 -0.540 1.00 25.00 H new ATOM 0 H2 GLY A 1 2.029 -2.970 -1.240 1.00 25.00 H new ATOM 0 H3 GLY A 1 3.410 -2.985 -2.228 1.00 25.00 H new ATOM 0 HA2 GLY A 1 2.602 -0.724 -0.480 1.00 25.00 H new ATOM 0 HA3 GLY A 1 3.972 -0.745 -1.573 1.00 25.00 H new ATOM 9 N ILE A 2 2.276 -1.136 -3.714 1.00 25.00 N ATOM 10 CA ILE A 2 1.570 -0.690 -4.935 1.00 25.00 C ATOM 11 C ILE A 2 0.106 -1.054 -4.823 1.00 25.00 C ATOM 12 O ILE A 2 -0.797 -0.317 -5.247 1.00 25.00 O ATOM 13 CB ILE A 2 2.107 -1.372 -6.247 1.00 25.00 C ATOM 14 CG1 ILE A 2 3.638 -1.403 -6.295 1.00 25.00 C ATOM 15 CG2 ILE A 2 1.527 -0.633 -7.477 1.00 25.00 C ATOM 16 CD1 ILE A 2 4.197 -2.096 -7.573 1.00 25.00 C ATOM 0 H ILE A 2 2.899 -1.932 -3.850 1.00 25.00 H new ATOM 0 HA ILE A 2 1.734 0.385 -5.007 1.00 25.00 H new ATOM 0 HB ILE A 2 1.777 -2.411 -6.256 1.00 25.00 H new ATOM 0 HG12 ILE A 2 4.017 -0.382 -6.247 1.00 25.00 H new ATOM 0 HG13 ILE A 2 4.012 -1.924 -5.414 1.00 25.00 H new ATOM 0 HG21 ILE A 2 1.896 -1.101 -8.390 1.00 25.00 H new ATOM 0 HG22 ILE A 2 0.439 -0.688 -7.455 1.00 25.00 H new ATOM 0 HG23 ILE A 2 1.838 0.411 -7.454 1.00 25.00 H new ATOM 0 HD11 ILE A 2 5.287 -2.085 -7.546 1.00 25.00 H new ATOM 0 HD12 ILE A 2 3.845 -3.127 -7.611 1.00 25.00 H new ATOM 0 HD13 ILE A 2 3.851 -1.562 -8.458 1.00 25.00 H new ATOM 28 N VAL A 3 -0.164 -2.265 -4.327 1.00 25.00 N ATOM 29 CA VAL A 3 -1.564 -2.752 -4.222 1.00 25.00 C ATOM 30 C VAL A 3 -2.314 -1.847 -3.232 1.00 25.00 C ATOM 31 O VAL A 3 -3.443 -1.543 -3.462 1.00 25.00 O ATOM 32 CB VAL A 3 -1.564 -4.299 -3.797 1.00 25.00 C ATOM 33 CG1 VAL A 3 -0.970 -4.555 -2.356 1.00 25.00 C ATOM 34 CG2 VAL A 3 -2.987 -4.861 -3.932 1.00 25.00 C ATOM 0 H VAL A 3 0.543 -2.922 -3.996 1.00 25.00 H new ATOM 0 HA VAL A 3 -2.082 -2.698 -5.179 1.00 25.00 H new ATOM 0 HB VAL A 3 -0.896 -4.829 -4.476 1.00 25.00 H new ATOM 0 HG11 VAL A 3 -1.001 -5.622 -2.134 1.00 25.00 H new ATOM 0 HG12 VAL A 3 0.062 -4.207 -2.321 1.00 25.00 H new ATOM 0 HG13 VAL A 3 -1.561 -4.013 -1.617 1.00 25.00 H new ATOM 0 HG21 VAL A 3 -2.992 -5.912 -3.644 1.00 25.00 H new ATOM 0 HG22 VAL A 3 -3.661 -4.304 -3.282 1.00 25.00 H new ATOM 0 HG23 VAL A 3 -3.319 -4.766 -4.966 1.00 25.00 H new ATOM 44 N GLU A 4 -1.654 -1.428 -2.163 1.00 25.00 N ATOM 45 CA GLU A 4 -2.258 -0.543 -1.195 1.00 25.00 C ATOM 46 C GLU A 4 -2.665 0.798 -1.851 1.00 25.00 C ATOM 47 O GLU A 4 -3.777 1.239 -1.687 1.00 25.00 O ATOM 48 CB GLU A 4 -1.325 -0.284 0.002 1.00 25.00 C ATOM 49 CG GLU A 4 -1.994 0.473 1.132 1.00 25.00 C ATOM 50 CD GLU A 4 -2.942 -0.389 1.917 1.00 25.00 C ATOM 51 OE1 GLU A 4 -2.593 -1.145 2.781 1.00 25.00 O ATOM 52 OE2 GLU A 4 -4.169 -0.247 1.609 1.00 25.00 O ATOM 0 H GLU A 4 -0.693 -1.693 -1.948 1.00 25.00 H new ATOM 0 HA GLU A 4 -3.154 -1.040 -0.822 1.00 25.00 H new ATOM 0 HB2 GLU A 4 -0.958 -1.238 0.381 1.00 25.00 H new ATOM 0 HB3 GLU A 4 -0.456 0.279 -0.339 1.00 25.00 H new ATOM 0 HG2 GLU A 4 -1.231 0.871 1.801 1.00 25.00 H new ATOM 0 HG3 GLU A 4 -2.536 1.326 0.723 1.00 25.00 H new ATOM 60 N GLN A 5 -1.747 1.423 -2.580 1.00 25.00 N ATOM 61 CA GLN A 5 -1.998 2.717 -3.247 1.00 25.00 C ATOM 62 C GLN A 5 -2.986 2.631 -4.434 1.00 25.00 C ATOM 63 O GLN A 5 -3.792 3.515 -4.679 1.00 25.00 O ATOM 64 CB GLN A 5 -0.692 3.204 -3.805 1.00 25.00 C ATOM 65 CG GLN A 5 -0.729 4.609 -4.412 1.00 25.00 C ATOM 66 CD GLN A 5 -1.132 4.588 -5.895 1.00 25.00 C ATOM 67 OE1 GLN A 5 -0.754 3.710 -6.691 1.00 25.00 O ATOM 68 NE2 GLN A 5 -1.882 5.577 -6.281 1.00 25.00 N ATOM 0 H GLN A 5 -0.807 1.057 -2.731 1.00 25.00 H new ATOM 0 HA GLN A 5 -2.435 3.378 -2.498 1.00 25.00 H new ATOM 0 HB2 GLN A 5 0.054 3.188 -3.010 1.00 25.00 H new ATOM 0 HB3 GLN A 5 -0.358 2.503 -4.570 1.00 25.00 H new ATOM 0 HG2 GLN A 5 -1.433 5.226 -3.854 1.00 25.00 H new ATOM 0 HG3 GLN A 5 0.252 5.073 -4.310 1.00 25.00 H new ATOM 0 HE21 GLN A 5 -2.179 6.284 -5.609 1.00 25.00 H new ATOM 0 HE22 GLN A 5 -2.174 5.646 -7.256 1.00 25.00 H new ATOM 77 N CYS A 6 -2.861 1.582 -5.219 1.00 25.00 N ATOM 78 CA CYS A 6 -3.553 1.453 -6.507 1.00 25.00 C ATOM 79 C CYS A 6 -4.854 0.646 -6.582 1.00 25.00 C ATOM 80 O CYS A 6 -5.728 0.969 -7.410 1.00 25.00 O ATOM 81 CB CYS A 6 -2.574 0.873 -7.548 1.00 25.00 C ATOM 82 SG CYS A 6 -3.020 1.247 -9.267 1.00 25.00 S ATOM 0 H CYS A 6 -2.273 0.781 -4.989 1.00 25.00 H new ATOM 0 HA CYS A 6 -3.876 2.476 -6.700 1.00 25.00 H new ATOM 0 HB2 CYS A 6 -1.575 1.262 -7.349 1.00 25.00 H new ATOM 0 HB3 CYS A 6 -2.525 -0.209 -7.423 1.00 25.00 H new ATOM 87 N CYS A 7 -5.082 -0.353 -5.705 1.00 25.00 N ATOM 88 CA CYS A 7 -6.364 -1.073 -5.760 1.00 25.00 C ATOM 89 C CYS A 7 -7.503 -0.119 -5.376 1.00 25.00 C ATOM 90 O CYS A 7 -8.664 -0.263 -5.828 1.00 25.00 O ATOM 91 CB CYS A 7 -6.338 -2.283 -4.765 1.00 25.00 C ATOM 92 SG CYS A 7 -7.805 -3.371 -4.786 1.00 25.00 S ATOM 0 H CYS A 7 -4.430 -0.666 -4.986 1.00 25.00 H new ATOM 0 HA CYS A 7 -6.524 -1.445 -6.772 1.00 25.00 H new ATOM 0 HB2 CYS A 7 -5.458 -2.888 -4.984 1.00 25.00 H new ATOM 0 HB3 CYS A 7 -6.214 -1.894 -3.754 1.00 25.00 H new ATOM 97 N THR A 8 -7.173 0.839 -4.538 1.00 25.00 N ATOM 98 CA THR A 8 -8.163 1.794 -3.983 1.00 25.00 C ATOM 99 C THR A 8 -8.387 2.988 -4.947 1.00 25.00 C ATOM 100 O THR A 8 -9.180 3.897 -4.709 1.00 25.00 O ATOM 101 CB THR A 8 -7.740 2.290 -2.544 1.00 25.00 C ATOM 102 OG1 THR A 8 -8.866 2.874 -1.904 1.00 25.00 O ATOM 103 CG2 THR A 8 -6.626 3.316 -2.579 1.00 25.00 C ATOM 0 H THR A 8 -6.220 0.995 -4.210 1.00 25.00 H new ATOM 0 HA THR A 8 -9.111 1.266 -3.881 1.00 25.00 H new ATOM 0 HB THR A 8 -7.375 1.419 -2.000 1.00 25.00 H new ATOM 0 HG1 THR A 8 -9.371 3.407 -2.553 1.00 25.00 H new ATOM 0 HG21 THR A 8 -6.378 3.619 -1.562 1.00 25.00 H new ATOM 0 HG22 THR A 8 -5.746 2.881 -3.052 1.00 25.00 H new ATOM 0 HG23 THR A 8 -6.951 4.187 -3.148 1.00 25.00 H new ATOM 111 N SER A 9 -7.666 2.969 -6.066 1.00 25.00 N ATOM 112 CA SER A 9 -7.754 4.050 -7.015 1.00 25.00 C ATOM 113 C SER A 9 -7.819 3.420 -8.394 1.00 25.00 C ATOM 114 O SER A 9 -8.151 2.224 -8.514 1.00 25.00 O ATOM 115 CB SER A 9 -6.539 4.992 -6.850 1.00 25.00 C ATOM 116 OG SER A 9 -5.358 4.297 -7.156 1.00 25.00 O ATOM 0 H SER A 9 -7.024 2.220 -6.326 1.00 25.00 H new ATOM 0 HA SER A 9 -8.641 4.663 -6.857 1.00 25.00 H new ATOM 0 HB2 SER A 9 -6.645 5.856 -7.506 1.00 25.00 H new ATOM 0 HB3 SER A 9 -6.496 5.370 -5.829 1.00 25.00 H new ATOM 0 HG SER A 9 -5.177 4.366 -8.117 1.00 25.00 H new ATOM 122 N ILE A 10 -7.545 4.224 -9.425 1.00 25.00 N ATOM 123 CA ILE A 10 -7.498 3.744 -10.836 1.00 25.00 C ATOM 124 C ILE A 10 -6.071 3.691 -11.403 1.00 25.00 C ATOM 125 O ILE A 10 -5.708 2.801 -12.120 1.00 25.00 O ATOM 126 CB ILE A 10 -8.394 4.653 -11.823 1.00 25.00 C ATOM 127 CG1 ILE A 10 -9.874 4.680 -11.398 1.00 25.00 C ATOM 128 CG2 ILE A 10 -8.334 4.130 -13.297 1.00 25.00 C ATOM 129 CD1 ILE A 10 -10.640 3.308 -11.436 1.00 25.00 C ATOM 0 H ILE A 10 -7.349 5.220 -9.322 1.00 25.00 H new ATOM 0 HA ILE A 10 -7.904 2.733 -10.795 1.00 25.00 H new ATOM 0 HB ILE A 10 -7.975 5.657 -11.761 1.00 25.00 H new ATOM 0 HG12 ILE A 10 -9.930 5.074 -10.383 1.00 25.00 H new ATOM 0 HG13 ILE A 10 -10.401 5.383 -12.043 1.00 25.00 H new ATOM 0 HG21 ILE A 10 -8.949 4.766 -13.934 1.00 25.00 H new ATOM 0 HG22 ILE A 10 -7.303 4.152 -13.649 1.00 25.00 H new ATOM 0 HG23 ILE A 10 -8.709 3.107 -13.336 1.00 25.00 H new ATOM 0 HD11 ILE A 10 -11.671 3.458 -11.116 1.00 25.00 H new ATOM 0 HD12 ILE A 10 -10.630 2.913 -12.452 1.00 25.00 H new ATOM 0 HD13 ILE A 10 -10.151 2.600 -10.767 1.00 25.00 H new ATOM 141 N CYS A 11 -5.270 4.682 -11.019 1.00 25.00 N ATOM 142 CA CYS A 11 -3.882 4.863 -11.511 1.00 25.00 C ATOM 143 C CYS A 11 -3.800 4.976 -13.042 1.00 25.00 C ATOM 144 O CYS A 11 -4.808 5.221 -13.713 1.00 25.00 O ATOM 145 CB CYS A 11 -3.000 3.668 -11.082 1.00 25.00 C ATOM 146 SG CYS A 11 -3.116 3.285 -9.323 1.00 25.00 S ATOM 0 H CYS A 11 -5.558 5.397 -10.350 1.00 25.00 H new ATOM 0 HA CYS A 11 -3.528 5.796 -11.072 1.00 25.00 H new ATOM 0 HB2 CYS A 11 -3.289 2.788 -11.657 1.00 25.00 H new ATOM 0 HB3 CYS A 11 -1.961 3.885 -11.331 1.00 25.00 H new ATOM 151 N SER A 12 -2.628 4.731 -13.590 1.00 25.00 N ATOM 152 CA SER A 12 -2.410 4.735 -15.017 1.00 25.00 C ATOM 153 C SER A 12 -1.196 3.869 -15.339 1.00 25.00 C ATOM 154 O SER A 12 -0.276 3.675 -14.542 1.00 25.00 O ATOM 155 CB SER A 12 -2.137 6.159 -15.554 1.00 25.00 C ATOM 156 OG SER A 12 -0.929 6.678 -15.012 1.00 25.00 O ATOM 0 H SER A 12 -1.790 4.521 -13.047 1.00 25.00 H new ATOM 0 HA SER A 12 -3.313 4.349 -15.490 1.00 25.00 H new ATOM 0 HB2 SER A 12 -2.073 6.137 -16.642 1.00 25.00 H new ATOM 0 HB3 SER A 12 -2.968 6.815 -15.297 1.00 25.00 H new ATOM 0 HG SER A 12 -0.853 7.629 -15.235 1.00 25.00 H new ATOM 162 N LEU A 13 -1.106 3.443 -16.598 1.00 25.00 N ATOM 163 CA LEU A 13 0.065 2.740 -17.151 1.00 25.00 C ATOM 164 C LEU A 13 1.249 3.665 -17.058 1.00 25.00 C ATOM 165 O LEU A 13 2.446 3.217 -16.661 1.00 25.00 O ATOM 166 CB LEU A 13 -0.137 2.219 -18.566 1.00 25.00 C ATOM 167 CG LEU A 13 -1.219 1.156 -18.603 1.00 25.00 C ATOM 168 CD1 LEU A 13 -1.490 0.731 -20.054 1.00 25.00 C ATOM 169 CD2 LEU A 13 -0.898 -0.087 -17.768 1.00 25.00 C ATOM 0 H LEU A 13 -1.854 3.576 -17.279 1.00 25.00 H new ATOM 0 HA LEU A 13 0.234 1.841 -16.559 1.00 25.00 H new ATOM 0 HB2 LEU A 13 -0.409 3.043 -19.226 1.00 25.00 H new ATOM 0 HB3 LEU A 13 0.798 1.805 -18.942 1.00 25.00 H new ATOM 0 HG LEU A 13 -2.102 1.615 -18.159 1.00 25.00 H new ATOM 0 HD11 LEU A 13 -2.268 -0.032 -20.070 1.00 25.00 H new ATOM 0 HD12 LEU A 13 -1.818 1.596 -20.631 1.00 25.00 H new ATOM 0 HD13 LEU A 13 -0.577 0.328 -20.492 1.00 25.00 H new ATOM 0 HD21 LEU A 13 -1.719 -0.800 -17.846 1.00 25.00 H new ATOM 0 HD22 LEU A 13 0.018 -0.547 -18.138 1.00 25.00 H new ATOM 0 HD23 LEU A 13 -0.764 0.200 -16.725 1.00 25.00 H new ATOM 181 N TYR A 14 1.127 4.997 -17.087 1.00 25.00 N ATOM 182 CA TYR A 14 2.191 5.967 -16.914 1.00 25.00 C ATOM 183 C TYR A 14 2.792 5.947 -15.506 1.00 25.00 C ATOM 184 O TYR A 14 3.982 5.961 -15.295 1.00 25.00 O ATOM 185 CB TYR A 14 1.713 7.341 -17.327 1.00 25.00 C ATOM 186 CG TYR A 14 2.860 8.387 -17.348 1.00 25.00 C ATOM 187 CD1 TYR A 14 3.655 8.484 -18.421 1.00 25.00 C ATOM 188 CD2 TYR A 14 3.017 9.182 -16.248 1.00 25.00 C ATOM 189 CE1 TYR A 14 4.806 9.494 -18.468 1.00 25.00 C ATOM 190 CE2 TYR A 14 3.969 10.138 -16.202 1.00 25.00 C ATOM 191 CZ TYR A 14 4.839 10.370 -17.178 1.00 25.00 C ATOM 192 OH TYR A 14 5.695 11.393 -17.112 1.00 25.00 O ATOM 0 H TYR A 14 0.223 5.444 -17.242 1.00 25.00 H new ATOM 0 HA TYR A 14 3.012 5.684 -17.573 1.00 25.00 H new ATOM 0 HB2 TYR A 14 1.261 7.283 -18.317 1.00 25.00 H new ATOM 0 HB3 TYR A 14 0.935 7.673 -16.640 1.00 25.00 H new ATOM 0 HD1 TYR A 14 3.482 7.838 -19.269 1.00 25.00 H new ATOM 0 HD2 TYR A 14 2.366 9.043 -15.398 1.00 25.00 H new ATOM 0 HE1 TYR A 14 5.503 9.587 -19.287 1.00 25.00 H new ATOM 0 HE2 TYR A 14 4.027 10.753 -15.316 1.00 25.00 H new ATOM 0 HH TYR A 14 5.598 11.845 -16.248 1.00 25.00 H new ATOM 202 N GLN A 15 1.946 5.818 -14.513 1.00 25.00 N ATOM 203 CA GLN A 15 2.493 5.693 -13.154 1.00 25.00 C ATOM 204 C GLN A 15 3.202 4.342 -13.022 1.00 25.00 C ATOM 205 O GLN A 15 4.297 4.291 -12.461 1.00 25.00 O ATOM 206 CB GLN A 15 1.395 5.777 -12.136 1.00 25.00 C ATOM 207 CG GLN A 15 0.875 7.176 -11.957 1.00 25.00 C ATOM 208 CD GLN A 15 -0.095 7.286 -10.821 1.00 25.00 C ATOM 209 OE1 GLN A 15 -1.240 6.886 -10.951 1.00 25.00 O ATOM 210 NE2 GLN A 15 0.349 7.810 -9.705 1.00 25.00 N ATOM 0 H GLN A 15 0.929 5.796 -14.593 1.00 25.00 H new ATOM 0 HA GLN A 15 3.197 6.507 -12.979 1.00 25.00 H new ATOM 0 HB2 GLN A 15 0.575 5.125 -12.437 1.00 25.00 H new ATOM 0 HB3 GLN A 15 1.763 5.405 -11.180 1.00 25.00 H new ATOM 0 HG2 GLN A 15 1.712 7.852 -11.782 1.00 25.00 H new ATOM 0 HG3 GLN A 15 0.390 7.501 -12.878 1.00 25.00 H new ATOM 0 HE21 GLN A 15 1.315 8.131 -9.641 1.00 25.00 H new ATOM 0 HE22 GLN A 15 -0.271 7.896 -8.900 1.00 25.00 H new ATOM 219 N LEU A 16 2.599 3.305 -13.533 1.00 25.00 N ATOM 220 CA LEU A 16 3.155 1.960 -13.374 1.00 25.00 C ATOM 221 C LEU A 16 4.559 1.850 -13.942 1.00 25.00 C ATOM 222 O LEU A 16 5.400 1.172 -13.346 1.00 25.00 O ATOM 223 CB LEU A 16 2.230 0.938 -14.077 1.00 25.00 C ATOM 224 CG LEU A 16 1.337 0.035 -13.195 1.00 25.00 C ATOM 225 CD1 LEU A 16 0.325 0.806 -12.311 1.00 25.00 C ATOM 226 CD2 LEU A 16 0.590 -0.948 -14.052 1.00 25.00 C ATOM 0 H LEU A 16 1.728 3.348 -14.062 1.00 25.00 H new ATOM 0 HA LEU A 16 3.215 1.748 -12.306 1.00 25.00 H new ATOM 0 HB2 LEU A 16 1.579 1.489 -14.756 1.00 25.00 H new ATOM 0 HB3 LEU A 16 2.855 0.290 -14.691 1.00 25.00 H new ATOM 0 HG LEU A 16 2.020 -0.475 -12.515 1.00 25.00 H new ATOM 0 HD11 LEU A 16 -0.260 0.097 -11.725 1.00 25.00 H new ATOM 0 HD12 LEU A 16 0.864 1.474 -11.639 1.00 25.00 H new ATOM 0 HD13 LEU A 16 -0.342 1.390 -12.946 1.00 25.00 H new ATOM 0 HD21 LEU A 16 -0.036 -1.579 -13.421 1.00 25.00 H new ATOM 0 HD22 LEU A 16 -0.037 -0.409 -14.762 1.00 25.00 H new ATOM 0 HD23 LEU A 16 1.301 -1.570 -14.596 1.00 25.00 H new ATOM 238 N GLU A 17 4.854 2.566 -15.010 1.00 25.00 N ATOM 239 CA GLU A 17 6.234 2.558 -15.565 1.00 25.00 C ATOM 240 C GLU A 17 7.286 2.985 -14.561 1.00 25.00 C ATOM 241 O GLU A 17 8.428 2.673 -14.750 1.00 25.00 O ATOM 242 CB GLU A 17 6.341 3.551 -16.711 1.00 25.00 C ATOM 243 CG GLU A 17 5.653 3.189 -18.004 1.00 25.00 C ATOM 244 CD GLU A 17 5.682 4.347 -18.960 1.00 25.00 C ATOM 245 OE1 GLU A 17 5.117 5.409 -18.721 1.00 25.00 O ATOM 246 OE2 GLU A 17 6.370 4.126 -20.048 1.00 25.00 O ATOM 0 H GLU A 17 4.190 3.153 -15.515 1.00 25.00 H new ATOM 0 HA GLU A 17 6.413 1.528 -15.874 1.00 25.00 H new ATOM 0 HB2 GLU A 17 5.939 4.505 -16.370 1.00 25.00 H new ATOM 0 HB3 GLU A 17 7.398 3.709 -16.924 1.00 25.00 H new ATOM 0 HG2 GLU A 17 6.144 2.326 -18.454 1.00 25.00 H new ATOM 0 HG3 GLU A 17 4.621 2.901 -17.805 1.00 25.00 H new ATOM 254 N ASN A 18 6.905 3.648 -13.468 1.00 25.00 N ATOM 255 CA ASN A 18 7.885 4.063 -12.482 1.00 25.00 C ATOM 256 C ASN A 18 8.426 2.874 -11.699 1.00 25.00 C ATOM 257 O ASN A 18 9.492 3.002 -11.115 1.00 25.00 O ATOM 258 CB ASN A 18 7.288 5.100 -11.449 1.00 25.00 C ATOM 259 CG ASN A 18 7.018 6.457 -12.071 1.00 25.00 C ATOM 260 OD1 ASN A 18 7.805 6.981 -12.846 1.00 25.00 O ATOM 261 ND2 ASN A 18 5.915 7.043 -11.753 1.00 25.00 N ATOM 0 H ASN A 18 5.941 3.902 -13.251 1.00 25.00 H new ATOM 0 HA ASN A 18 8.690 4.537 -13.045 1.00 25.00 H new ATOM 0 HB2 ASN A 18 6.360 4.703 -11.037 1.00 25.00 H new ATOM 0 HB3 ASN A 18 7.982 5.218 -10.617 1.00 25.00 H new ATOM 0 HD21 ASN A 18 5.690 7.955 -12.149 1.00 25.00 H new ATOM 0 HD22 ASN A 18 5.267 6.594 -11.105 1.00 25.00 H new ATOM 268 N TYR A 19 7.735 1.741 -11.674 1.00 25.00 N ATOM 269 CA TYR A 19 8.217 0.587 -10.906 1.00 25.00 C ATOM 270 C TYR A 19 9.100 -0.266 -11.804 1.00 25.00 C ATOM 271 O TYR A 19 9.741 -1.215 -11.329 1.00 25.00 O ATOM 272 CB TYR A 19 6.965 -0.179 -10.405 1.00 25.00 C ATOM 273 CG TYR A 19 6.080 0.653 -9.443 1.00 25.00 C ATOM 274 CD1 TYR A 19 6.357 0.625 -8.063 1.00 25.00 C ATOM 275 CD2 TYR A 19 5.025 1.437 -9.909 1.00 25.00 C ATOM 276 CE1 TYR A 19 5.515 1.443 -7.135 1.00 25.00 C ATOM 277 CE2 TYR A 19 4.284 2.216 -9.027 1.00 25.00 C ATOM 278 CZ TYR A 19 4.545 2.208 -7.655 1.00 25.00 C ATOM 279 OH TYR A 19 3.757 2.990 -6.829 1.00 25.00 O ATOM 0 H TYR A 19 6.854 1.592 -12.165 1.00 25.00 H new ATOM 0 HA TYR A 19 8.821 0.879 -10.047 1.00 25.00 H new ATOM 0 HB2 TYR A 19 6.367 -0.485 -11.264 1.00 25.00 H new ATOM 0 HB3 TYR A 19 7.284 -1.090 -9.898 1.00 25.00 H new ATOM 0 HD1 TYR A 19 7.166 0.021 -7.679 1.00 25.00 H new ATOM 0 HD2 TYR A 19 4.782 1.439 -10.961 1.00 25.00 H new ATOM 0 HE1 TYR A 19 5.685 1.418 -6.069 1.00 25.00 H new ATOM 0 HE2 TYR A 19 3.490 2.840 -9.411 1.00 25.00 H new ATOM 0 HH TYR A 19 3.104 3.482 -7.370 1.00 25.00 H new ATOM 289 N CYS A 20 9.093 0.078 -13.109 1.00 25.00 N ATOM 290 CA CYS A 20 9.796 -0.690 -14.127 1.00 25.00 C ATOM 291 C CYS A 20 11.223 -0.269 -14.331 1.00 25.00 C ATOM 292 O CYS A 20 11.538 0.932 -14.486 1.00 25.00 O ATOM 293 CB CYS A 20 9.070 -0.586 -15.484 1.00 25.00 C ATOM 294 SG CYS A 20 9.838 -1.527 -16.840 1.00 25.00 S ATOM 0 H CYS A 20 8.599 0.893 -13.473 1.00 25.00 H new ATOM 0 HA CYS A 20 9.800 -1.715 -13.756 1.00 25.00 H new ATOM 0 HB2 CYS A 20 8.044 -0.931 -15.358 1.00 25.00 H new ATOM 0 HB3 CYS A 20 9.020 0.464 -15.773 1.00 25.00 H new ATOM 299 N ASN A 21 12.104 -1.218 -14.353 1.00 25.00 N ATOM 300 CA ASN A 21 13.517 -0.925 -14.618 1.00 25.00 C ATOM 301 C ASN A 21 13.779 -0.639 -16.103 1.00 25.00 C ATOM 302 O ASN A 21 14.461 -1.345 -16.815 1.00 25.00 O ATOM 303 CB ASN A 21 14.374 -2.073 -14.064 1.00 25.00 C ATOM 304 CG ASN A 21 14.564 -1.967 -12.587 1.00 25.00 C ATOM 305 OD1 ASN A 21 14.809 -0.937 -12.003 1.00 25.00 O ATOM 306 ND2 ASN A 21 14.544 -3.105 -11.940 1.00 25.00 N ATOM 307 OXT ASN A 21 13.152 0.403 -16.564 1.00 25.00 O ATOM 0 H ASN A 21 11.894 -2.203 -14.194 1.00 25.00 H new ATOM 0 HA ASN A 21 13.800 -0.007 -14.103 1.00 25.00 H new ATOM 0 HB2 ASN A 21 13.901 -3.026 -14.301 1.00 25.00 H new ATOM 0 HB3 ASN A 21 15.347 -2.069 -14.556 1.00 25.00 H new ATOM 0 HD21 ASN A 21 14.736 -3.126 -10.938 1.00 25.00 H new ATOM 0 HD22 ASN A 21 14.337 -3.971 -12.438 1.00 25.00 H new ATOM 316 N PHE B 1 -7.614 -2.086 -24.784 1.00 25.00 N ATOM 317 CA PHE B 1 -7.445 -2.008 -23.278 1.00 25.00 C ATOM 318 C PHE B 1 -8.256 -0.884 -22.658 1.00 25.00 C ATOM 319 O PHE B 1 -8.560 0.134 -23.285 1.00 25.00 O ATOM 320 CB PHE B 1 -5.947 -1.677 -22.957 1.00 25.00 C ATOM 321 CG PHE B 1 -4.961 -2.755 -23.406 1.00 25.00 C ATOM 322 CD1 PHE B 1 -4.439 -2.751 -24.696 1.00 25.00 C ATOM 323 CD2 PHE B 1 -4.577 -3.769 -22.500 1.00 25.00 C ATOM 324 CE1 PHE B 1 -3.589 -3.751 -25.112 1.00 25.00 C ATOM 325 CE2 PHE B 1 -3.686 -4.775 -22.911 1.00 25.00 C ATOM 326 CZ PHE B 1 -3.194 -4.783 -24.240 1.00 25.00 C ATOM 0 H1 PHE B 1 -6.704 -2.330 -25.223 1.00 25.00 H new ATOM 0 H2 PHE B 1 -8.318 -2.815 -25.017 1.00 25.00 H new ATOM 0 H3 PHE B 1 -7.937 -1.166 -25.145 1.00 25.00 H new ATOM 0 HA PHE B 1 -7.775 -2.965 -22.875 1.00 25.00 H new ATOM 0 HB2 PHE B 1 -5.683 -0.735 -23.438 1.00 25.00 H new ATOM 0 HB3 PHE B 1 -5.841 -1.527 -21.883 1.00 25.00 H new ATOM 0 HD1 PHE B 1 -4.703 -1.956 -25.377 1.00 25.00 H new ATOM 0 HD2 PHE B 1 -4.968 -3.771 -21.493 1.00 25.00 H new ATOM 0 HE1 PHE B 1 -3.218 -3.743 -26.126 1.00 25.00 H new ATOM 0 HE2 PHE B 1 -3.377 -5.541 -22.215 1.00 25.00 H new ATOM 0 HZ PHE B 1 -2.530 -5.565 -24.577 1.00 25.00 H new ATOM 337 N VAL B 2 -8.669 -1.104 -21.394 1.00 25.00 N ATOM 338 CA VAL B 2 -9.403 -0.104 -20.657 1.00 25.00 C ATOM 339 C VAL B 2 -8.922 -0.064 -19.184 1.00 25.00 C ATOM 340 O VAL B 2 -8.488 -1.101 -18.636 1.00 25.00 O ATOM 341 CB VAL B 2 -10.949 -0.349 -20.787 1.00 25.00 C ATOM 342 CG1 VAL B 2 -11.357 -1.778 -20.253 1.00 25.00 C ATOM 343 CG2 VAL B 2 -11.811 0.725 -20.093 1.00 25.00 C ATOM 0 H VAL B 2 -8.498 -1.968 -20.880 1.00 25.00 H new ATOM 0 HA VAL B 2 -9.206 0.880 -21.083 1.00 25.00 H new ATOM 0 HB VAL B 2 -11.154 -0.285 -21.856 1.00 25.00 H new ATOM 0 HG11 VAL B 2 -12.434 -1.912 -20.359 1.00 25.00 H new ATOM 0 HG12 VAL B 2 -10.838 -2.544 -20.829 1.00 25.00 H new ATOM 0 HG13 VAL B 2 -11.082 -1.866 -19.202 1.00 25.00 H new ATOM 0 HG21 VAL B 2 -12.866 0.487 -20.227 1.00 25.00 H new ATOM 0 HG22 VAL B 2 -11.576 0.748 -19.029 1.00 25.00 H new ATOM 0 HG23 VAL B 2 -11.601 1.700 -20.532 1.00 25.00 H new ATOM 353 N ASN B 3 -8.812 1.150 -18.598 1.00 25.00 N ATOM 354 CA ASN B 3 -8.257 1.302 -17.229 1.00 25.00 C ATOM 355 C ASN B 3 -9.402 1.311 -16.218 1.00 25.00 C ATOM 356 O ASN B 3 -10.318 2.130 -16.284 1.00 25.00 O ATOM 357 CB ASN B 3 -7.367 2.532 -17.140 1.00 25.00 C ATOM 358 CG ASN B 3 -6.143 2.321 -16.277 1.00 25.00 C ATOM 359 OD1 ASN B 3 -5.028 2.480 -16.731 1.00 25.00 O ATOM 360 ND2 ASN B 3 -6.337 1.991 -15.014 1.00 25.00 N ATOM 0 H ASN B 3 -9.094 2.025 -19.040 1.00 25.00 H new ATOM 0 HA ASN B 3 -7.616 0.454 -16.989 1.00 25.00 H new ATOM 0 HB2 ASN B 3 -7.051 2.817 -18.143 1.00 25.00 H new ATOM 0 HB3 ASN B 3 -7.947 3.364 -16.740 1.00 25.00 H new ATOM 0 HD21 ASN B 3 -5.539 1.863 -14.392 1.00 25.00 H new ATOM 0 HD22 ASN B 3 -7.285 1.864 -14.660 1.00 25.00 H new ATOM 367 N GLN B 4 -9.287 0.417 -15.279 1.00 25.00 N ATOM 368 CA GLN B 4 -10.223 0.283 -14.140 1.00 25.00 C ATOM 369 C GLN B 4 -9.268 0.155 -12.946 1.00 25.00 C ATOM 370 O GLN B 4 -8.042 0.286 -13.154 1.00 25.00 O ATOM 371 CB GLN B 4 -11.097 -0.986 -14.331 1.00 25.00 C ATOM 372 CG GLN B 4 -12.283 -1.097 -13.405 1.00 25.00 C ATOM 373 CD GLN B 4 -13.083 0.184 -13.275 1.00 25.00 C ATOM 374 OE1 GLN B 4 -12.945 0.935 -12.343 1.00 25.00 O ATOM 375 NE2 GLN B 4 -13.958 0.389 -14.200 1.00 25.00 N ATOM 0 H GLN B 4 -8.531 -0.267 -15.260 1.00 25.00 H new ATOM 0 HA GLN B 4 -10.927 1.107 -14.024 1.00 25.00 H new ATOM 0 HB2 GLN B 4 -11.457 -1.008 -15.360 1.00 25.00 H new ATOM 0 HB3 GLN B 4 -10.467 -1.865 -14.195 1.00 25.00 H new ATOM 0 HG2 GLN B 4 -12.940 -1.889 -13.765 1.00 25.00 H new ATOM 0 HG3 GLN B 4 -11.933 -1.397 -12.417 1.00 25.00 H new ATOM 0 HE21 GLN B 4 -14.046 -0.269 -14.974 1.00 25.00 H new ATOM 0 HE22 GLN B 4 -14.562 1.210 -14.158 1.00 25.00 H new ATOM 384 N HIS B 5 -9.768 -0.161 -11.765 1.00 25.00 N ATOM 385 CA HIS B 5 -8.935 -0.384 -10.599 1.00 25.00 C ATOM 386 C HIS B 5 -7.950 -1.520 -10.906 1.00 25.00 C ATOM 387 O HIS B 5 -8.293 -2.459 -11.609 1.00 25.00 O ATOM 388 CB HIS B 5 -9.821 -0.845 -9.433 1.00 25.00 C ATOM 389 CG HIS B 5 -10.995 0.029 -9.191 1.00 25.00 C ATOM 390 ND1 HIS B 5 -10.917 1.216 -8.476 1.00 25.00 N ATOM 391 CD2 HIS B 5 -12.313 -0.099 -9.525 1.00 25.00 C ATOM 392 CE1 HIS B 5 -12.093 1.781 -8.421 1.00 25.00 C ATOM 393 NE2 HIS B 5 -12.962 1.024 -9.075 1.00 25.00 N ATOM 0 H HIS B 5 -10.767 -0.270 -11.588 1.00 25.00 H new ATOM 0 HA HIS B 5 -8.407 0.535 -10.345 1.00 25.00 H new ATOM 0 HB2 HIS B 5 -10.169 -1.858 -9.632 1.00 25.00 H new ATOM 0 HB3 HIS B 5 -9.218 -0.888 -8.526 1.00 25.00 H new ATOM 0 HD1 HIS B 5 -10.067 1.591 -8.056 1.00 25.00 H new ATOM 0 HD2 HIS B 5 -12.762 -0.931 -10.047 1.00 25.00 H new ATOM 0 HE1 HIS B 5 -12.320 2.713 -7.924 1.00 25.00 H new ATOM 402 N LEU B 6 -6.734 -1.423 -10.355 1.00 25.00 N ATOM 403 CA LEU B 6 -5.726 -2.457 -10.581 1.00 25.00 C ATOM 404 C LEU B 6 -5.395 -3.112 -9.253 1.00 25.00 C ATOM 405 O LEU B 6 -4.649 -2.520 -8.441 1.00 25.00 O ATOM 406 CB LEU B 6 -4.489 -1.826 -11.219 1.00 25.00 C ATOM 407 CG LEU B 6 -4.601 -1.261 -12.647 1.00 25.00 C ATOM 408 CD1 LEU B 6 -3.373 -0.329 -12.985 1.00 25.00 C ATOM 409 CD2 LEU B 6 -4.752 -2.340 -13.672 1.00 25.00 C ATOM 0 H LEU B 6 -6.431 -0.652 -9.760 1.00 25.00 H new ATOM 0 HA LEU B 6 -6.101 -3.222 -11.261 1.00 25.00 H new ATOM 0 HB2 LEU B 6 -4.158 -1.017 -10.568 1.00 25.00 H new ATOM 0 HB3 LEU B 6 -3.699 -2.577 -11.221 1.00 25.00 H new ATOM 0 HG LEU B 6 -5.509 -0.659 -12.681 1.00 25.00 H new ATOM 0 HD11 LEU B 6 -3.477 0.057 -13.999 1.00 25.00 H new ATOM 0 HD12 LEU B 6 -3.343 0.503 -12.282 1.00 25.00 H new ATOM 0 HD13 LEU B 6 -2.449 -0.902 -12.908 1.00 25.00 H new ATOM 0 HD21 LEU B 6 -4.827 -1.892 -14.663 1.00 25.00 H new ATOM 0 HD22 LEU B 6 -3.885 -3.000 -13.636 1.00 25.00 H new ATOM 0 HD23 LEU B 6 -5.654 -2.915 -13.464 1.00 25.00 H new ATOM 421 N CYS B 7 -5.980 -4.292 -9.023 1.00 25.00 N ATOM 422 CA CYS B 7 -5.766 -5.050 -7.820 1.00 25.00 C ATOM 423 C CYS B 7 -5.094 -6.411 -8.133 1.00 25.00 C ATOM 424 O CYS B 7 -5.097 -6.864 -9.282 1.00 25.00 O ATOM 425 CB CYS B 7 -7.116 -5.324 -7.101 1.00 25.00 C ATOM 426 SG CYS B 7 -8.067 -3.801 -6.786 1.00 25.00 S ATOM 0 H CYS B 7 -6.618 -4.738 -9.682 1.00 25.00 H new ATOM 0 HA CYS B 7 -5.113 -4.461 -7.176 1.00 25.00 H new ATOM 0 HB2 CYS B 7 -7.715 -6.003 -7.708 1.00 25.00 H new ATOM 0 HB3 CYS B 7 -6.923 -5.829 -6.155 1.00 25.00 H new ATOM 444 N SER B 9 -3.517 -10.061 -8.842 1.00 25.00 N ATOM 445 CA SER B 9 -2.914 -10.618 -10.010 1.00 25.00 C ATOM 446 C SER B 9 -2.962 -9.654 -11.223 1.00 25.00 C ATOM 447 O SER B 9 -1.997 -9.519 -11.915 1.00 25.00 O ATOM 448 CB SER B 9 -3.564 -11.964 -10.418 1.00 25.00 C ATOM 449 OG SER B 9 -2.806 -12.674 -11.383 1.00 25.00 O ATOM 0 HA SER B 9 -1.872 -10.789 -9.738 1.00 25.00 H new ATOM 0 HB2 SER B 9 -3.687 -12.586 -9.531 1.00 25.00 H new ATOM 0 HB3 SER B 9 -4.561 -11.774 -10.815 1.00 25.00 H new ATOM 0 HG SER B 9 -2.162 -12.067 -11.805 1.00 25.00 H new ATOM 455 N HIS B 10 -4.074 -8.981 -11.447 1.00 25.00 N ATOM 456 CA HIS B 10 -4.238 -8.098 -12.639 1.00 25.00 C ATOM 457 C HIS B 10 -3.279 -6.913 -12.523 1.00 25.00 C ATOM 458 O HIS B 10 -2.728 -6.537 -13.532 1.00 25.00 O ATOM 459 CB HIS B 10 -5.673 -7.593 -12.753 1.00 25.00 C ATOM 460 CG HIS B 10 -6.609 -8.581 -13.386 1.00 25.00 C ATOM 461 ND1 HIS B 10 -6.730 -8.756 -14.769 1.00 25.00 N ATOM 462 CD2 HIS B 10 -7.451 -9.512 -12.854 1.00 25.00 C ATOM 463 CE1 HIS B 10 -7.611 -9.715 -15.022 1.00 25.00 C ATOM 464 NE2 HIS B 10 -8.088 -10.168 -13.886 1.00 25.00 N ATOM 0 H HIS B 10 -4.889 -9.013 -10.834 1.00 25.00 H new ATOM 0 HA HIS B 10 -4.010 -8.675 -13.535 1.00 25.00 H new ATOM 0 HB2 HIS B 10 -6.041 -7.342 -11.758 1.00 25.00 H new ATOM 0 HB3 HIS B 10 -5.680 -6.673 -13.337 1.00 25.00 H new ATOM 0 HD2 HIS B 10 -7.595 -9.704 -11.801 1.00 25.00 H new ATOM 0 HE1 HIS B 10 -7.891 -10.066 -16.004 1.00 25.00 H new ATOM 0 HE2 HIS B 10 -8.808 -10.884 -13.784 1.00 25.00 H new ATOM 473 N LEU B 11 -3.051 -6.420 -11.332 1.00 25.00 N ATOM 474 CA LEU B 11 -2.055 -5.401 -11.102 1.00 25.00 C ATOM 475 C LEU B 11 -0.663 -5.901 -11.522 1.00 25.00 C ATOM 476 O LEU B 11 0.048 -5.205 -12.196 1.00 25.00 O ATOM 477 CB LEU B 11 -2.058 -4.894 -9.644 1.00 25.00 C ATOM 478 CG LEU B 11 -0.969 -3.855 -9.293 1.00 25.00 C ATOM 479 CD1 LEU B 11 -1.001 -2.537 -10.075 1.00 25.00 C ATOM 480 CD2 LEU B 11 -1.109 -3.524 -7.812 1.00 25.00 C ATOM 0 H LEU B 11 -3.551 -6.713 -10.493 1.00 25.00 H new ATOM 0 HA LEU B 11 -2.315 -4.545 -11.725 1.00 25.00 H new ATOM 0 HB2 LEU B 11 -3.034 -4.456 -9.433 1.00 25.00 H new ATOM 0 HB3 LEU B 11 -1.944 -5.751 -8.981 1.00 25.00 H new ATOM 0 HG LEU B 11 -0.023 -4.323 -9.564 1.00 25.00 H new ATOM 0 HD11 LEU B 11 -0.188 -1.894 -9.737 1.00 25.00 H new ATOM 0 HD12 LEU B 11 -0.883 -2.742 -11.139 1.00 25.00 H new ATOM 0 HD13 LEU B 11 -1.954 -2.036 -9.905 1.00 25.00 H new ATOM 0 HD21 LEU B 11 -0.353 -2.791 -7.530 1.00 25.00 H new ATOM 0 HD22 LEU B 11 -2.101 -3.113 -7.623 1.00 25.00 H new ATOM 0 HD23 LEU B 11 -0.973 -4.431 -7.222 1.00 25.00 H new ATOM 492 N VAL B 12 -0.290 -7.117 -11.135 1.00 25.00 N ATOM 493 CA VAL B 12 0.971 -7.716 -11.529 1.00 25.00 C ATOM 494 C VAL B 12 1.034 -7.935 -13.055 1.00 25.00 C ATOM 495 O VAL B 12 2.027 -7.636 -13.705 1.00 25.00 O ATOM 496 CB VAL B 12 1.221 -9.083 -10.748 1.00 25.00 C ATOM 497 CG1 VAL B 12 2.561 -9.758 -11.118 1.00 25.00 C ATOM 498 CG2 VAL B 12 1.165 -8.881 -9.254 1.00 25.00 C ATOM 0 H VAL B 12 -0.860 -7.714 -10.536 1.00 25.00 H new ATOM 0 HA VAL B 12 1.767 -7.021 -11.260 1.00 25.00 H new ATOM 0 HB VAL B 12 0.415 -9.747 -11.060 1.00 25.00 H new ATOM 0 HG11 VAL B 12 2.671 -10.683 -10.552 1.00 25.00 H new ATOM 0 HG12 VAL B 12 2.574 -9.981 -12.185 1.00 25.00 H new ATOM 0 HG13 VAL B 12 3.385 -9.086 -10.878 1.00 25.00 H new ATOM 0 HG21 VAL B 12 1.339 -9.832 -8.751 1.00 25.00 H new ATOM 0 HG22 VAL B 12 1.932 -8.166 -8.954 1.00 25.00 H new ATOM 0 HG23 VAL B 12 0.183 -8.498 -8.975 1.00 25.00 H new ATOM 508 N GLU B 13 -0.039 -8.452 -13.649 1.00 25.00 N ATOM 509 CA GLU B 13 -0.053 -8.638 -15.106 1.00 25.00 C ATOM 510 C GLU B 13 0.142 -7.316 -15.820 1.00 25.00 C ATOM 511 O GLU B 13 0.896 -7.280 -16.773 1.00 25.00 O ATOM 512 CB GLU B 13 -1.348 -9.317 -15.517 1.00 25.00 C ATOM 513 CG GLU B 13 -1.283 -10.825 -15.452 1.00 25.00 C ATOM 514 CD GLU B 13 -1.992 -11.409 -14.238 1.00 25.00 C ATOM 515 OE1 GLU B 13 -3.134 -11.156 -13.937 1.00 25.00 O ATOM 516 OE2 GLU B 13 -1.241 -12.202 -13.547 1.00 25.00 O ATOM 0 H GLU B 13 -0.889 -8.743 -13.166 1.00 25.00 H new ATOM 0 HA GLU B 13 0.778 -9.280 -15.397 1.00 25.00 H new ATOM 0 HB2 GLU B 13 -2.153 -8.968 -14.871 1.00 25.00 H new ATOM 0 HB3 GLU B 13 -1.601 -9.015 -16.533 1.00 25.00 H new ATOM 0 HG2 GLU B 13 -1.727 -11.240 -16.357 1.00 25.00 H new ATOM 0 HG3 GLU B 13 -0.238 -11.136 -15.438 1.00 25.00 H new ATOM 524 N ALA B 14 -0.504 -6.242 -15.370 1.00 25.00 N ATOM 525 CA ALA B 14 -0.353 -4.916 -15.969 1.00 25.00 C ATOM 526 C ALA B 14 1.068 -4.386 -15.843 1.00 25.00 C ATOM 527 O ALA B 14 1.605 -3.828 -16.818 1.00 25.00 O ATOM 528 CB ALA B 14 -1.363 -4.004 -15.321 1.00 25.00 C ATOM 0 H ALA B 14 -1.148 -6.266 -14.579 1.00 25.00 H new ATOM 0 HA ALA B 14 -0.540 -4.971 -17.042 1.00 25.00 H new ATOM 0 HB1 ALA B 14 -1.276 -3.004 -15.747 1.00 25.00 H new ATOM 0 HB2 ALA B 14 -2.367 -4.388 -15.499 1.00 25.00 H new ATOM 0 HB3 ALA B 14 -1.177 -3.959 -14.248 1.00 25.00 H new ATOM 534 N LEU B 15 1.715 -4.623 -14.700 1.00 25.00 N ATOM 535 CA LEU B 15 3.110 -4.238 -14.513 1.00 25.00 C ATOM 536 C LEU B 15 3.992 -4.950 -15.500 1.00 25.00 C ATOM 537 O LEU B 15 4.944 -4.381 -16.051 1.00 25.00 O ATOM 538 CB LEU B 15 3.556 -4.618 -13.104 1.00 25.00 C ATOM 539 CG LEU B 15 3.112 -3.652 -11.996 1.00 25.00 C ATOM 540 CD1 LEU B 15 3.020 -4.311 -10.614 1.00 25.00 C ATOM 541 CD2 LEU B 15 4.104 -2.464 -11.900 1.00 25.00 C ATOM 0 H LEU B 15 1.293 -5.080 -13.892 1.00 25.00 H new ATOM 0 HA LEU B 15 3.194 -3.162 -14.664 1.00 25.00 H new ATOM 0 HB2 LEU B 15 3.171 -5.612 -12.874 1.00 25.00 H new ATOM 0 HB3 LEU B 15 4.644 -4.686 -13.090 1.00 25.00 H new ATOM 0 HG LEU B 15 2.113 -3.316 -12.273 1.00 25.00 H new ATOM 0 HD11 LEU B 15 2.701 -3.572 -9.879 1.00 25.00 H new ATOM 0 HD12 LEU B 15 2.297 -5.126 -10.647 1.00 25.00 H new ATOM 0 HD13 LEU B 15 3.997 -4.704 -10.333 1.00 25.00 H new ATOM 0 HD21 LEU B 15 3.782 -1.784 -11.112 1.00 25.00 H new ATOM 0 HD22 LEU B 15 5.101 -2.840 -11.670 1.00 25.00 H new ATOM 0 HD23 LEU B 15 4.128 -1.932 -12.851 1.00 25.00 H new ATOM 553 N TYR B 16 3.713 -6.240 -15.679 1.00 25.00 N ATOM 554 CA TYR B 16 4.545 -7.104 -16.565 1.00 25.00 C ATOM 555 C TYR B 16 4.394 -6.689 -17.997 1.00 25.00 C ATOM 556 O TYR B 16 5.381 -6.479 -18.678 1.00 25.00 O ATOM 557 CB TYR B 16 4.178 -8.619 -16.334 1.00 25.00 C ATOM 558 CG TYR B 16 5.018 -9.543 -17.161 1.00 25.00 C ATOM 559 CD1 TYR B 16 6.459 -9.542 -17.077 1.00 25.00 C ATOM 560 CD2 TYR B 16 4.402 -10.446 -18.079 1.00 25.00 C ATOM 561 CE1 TYR B 16 7.231 -10.422 -17.881 1.00 25.00 C ATOM 562 CE2 TYR B 16 5.186 -11.379 -18.856 1.00 25.00 C ATOM 563 CZ TYR B 16 6.598 -11.321 -18.772 1.00 25.00 C ATOM 564 OH TYR B 16 7.358 -12.186 -19.513 1.00 25.00 O ATOM 0 H TYR B 16 2.930 -6.721 -15.235 1.00 25.00 H new ATOM 0 HA TYR B 16 5.598 -6.980 -16.311 1.00 25.00 H new ATOM 0 HB2 TYR B 16 4.304 -8.864 -15.279 1.00 25.00 H new ATOM 0 HB3 TYR B 16 3.126 -8.776 -16.574 1.00 25.00 H new ATOM 0 HD1 TYR B 16 6.955 -8.866 -16.396 1.00 25.00 H new ATOM 0 HD2 TYR B 16 3.328 -10.432 -18.195 1.00 25.00 H new ATOM 0 HE1 TYR B 16 8.309 -10.405 -17.812 1.00 25.00 H new ATOM 0 HE2 TYR B 16 4.703 -12.108 -19.490 1.00 25.00 H new ATOM 0 HH TYR B 16 6.773 -12.737 -20.074 1.00 25.00 H new ATOM 574 N LEU B 17 3.172 -6.457 -18.428 1.00 25.00 N ATOM 575 CA LEU B 17 2.933 -6.046 -19.795 1.00 25.00 C ATOM 576 C LEU B 17 3.458 -4.672 -20.171 1.00 25.00 C ATOM 577 O LEU B 17 4.063 -4.518 -21.234 1.00 25.00 O ATOM 578 CB LEU B 17 1.418 -6.070 -20.049 1.00 25.00 C ATOM 579 CG LEU B 17 0.758 -7.446 -20.097 1.00 25.00 C ATOM 580 CD1 LEU B 17 -0.762 -7.289 -19.952 1.00 25.00 C ATOM 581 CD2 LEU B 17 1.119 -8.203 -21.346 1.00 25.00 C ATOM 0 H LEU B 17 2.333 -6.545 -17.855 1.00 25.00 H new ATOM 0 HA LEU B 17 3.487 -6.752 -20.414 1.00 25.00 H new ATOM 0 HB2 LEU B 17 0.932 -5.485 -19.268 1.00 25.00 H new ATOM 0 HB3 LEU B 17 1.222 -5.564 -20.995 1.00 25.00 H new ATOM 0 HG LEU B 17 1.135 -8.038 -19.263 1.00 25.00 H new ATOM 0 HD11 LEU B 17 -1.234 -8.271 -19.986 1.00 25.00 H new ATOM 0 HD12 LEU B 17 -0.989 -6.810 -19.000 1.00 25.00 H new ATOM 0 HD13 LEU B 17 -1.144 -6.674 -20.767 1.00 25.00 H new ATOM 0 HD21 LEU B 17 0.627 -9.176 -21.337 1.00 25.00 H new ATOM 0 HD22 LEU B 17 0.793 -7.639 -22.220 1.00 25.00 H new ATOM 0 HD23 LEU B 17 2.199 -8.343 -21.387 1.00 25.00 H new ATOM 593 N VAL B 18 3.300 -3.707 -19.285 1.00 25.00 N ATOM 594 CA VAL B 18 3.820 -2.353 -19.566 1.00 25.00 C ATOM 595 C VAL B 18 5.363 -2.317 -19.529 1.00 25.00 C ATOM 596 O VAL B 18 6.027 -1.688 -20.359 1.00 25.00 O ATOM 597 CB VAL B 18 3.129 -1.250 -18.605 1.00 25.00 C ATOM 598 CG1 VAL B 18 3.668 -1.339 -17.140 1.00 25.00 C ATOM 599 CG2 VAL B 18 3.369 0.198 -19.121 1.00 25.00 C ATOM 0 H VAL B 18 2.832 -3.814 -18.385 1.00 25.00 H new ATOM 0 HA VAL B 18 3.542 -2.086 -20.586 1.00 25.00 H new ATOM 0 HB VAL B 18 2.062 -1.471 -18.618 1.00 25.00 H new ATOM 0 HG11 VAL B 18 3.180 -0.582 -16.526 1.00 25.00 H new ATOM 0 HG12 VAL B 18 3.456 -2.328 -16.734 1.00 25.00 H new ATOM 0 HG13 VAL B 18 4.745 -1.169 -17.137 1.00 25.00 H new ATOM 0 HG21 VAL B 18 2.889 0.908 -18.448 1.00 25.00 H new ATOM 0 HG22 VAL B 18 4.440 0.399 -19.157 1.00 25.00 H new ATOM 0 HG23 VAL B 18 2.947 0.303 -20.120 1.00 25.00 H new ATOM 609 N CYS B 19 5.945 -3.071 -18.621 1.00 25.00 N ATOM 610 CA CYS B 19 7.377 -3.064 -18.451 1.00 25.00 C ATOM 611 C CYS B 19 8.113 -3.864 -19.491 1.00 25.00 C ATOM 612 O CYS B 19 9.226 -3.486 -19.939 1.00 25.00 O ATOM 613 CB CYS B 19 7.677 -3.611 -17.065 1.00 25.00 C ATOM 614 SG CYS B 19 9.409 -3.491 -16.521 1.00 25.00 S ATOM 0 H CYS B 19 5.445 -3.697 -17.989 1.00 25.00 H new ATOM 0 HA CYS B 19 7.727 -2.039 -18.568 1.00 25.00 H new ATOM 0 HB2 CYS B 19 7.053 -3.083 -16.344 1.00 25.00 H new ATOM 0 HB3 CYS B 19 7.379 -4.659 -17.037 1.00 25.00 H new ATOM 619 N GLY B 20 7.560 -5.006 -19.875 1.00 25.00 N ATOM 620 CA GLY B 20 8.234 -5.902 -20.783 1.00 25.00 C ATOM 621 C GLY B 20 8.993 -6.975 -19.976 1.00 25.00 C ATOM 622 O GLY B 20 8.529 -7.383 -18.872 1.00 25.00 O ATOM 0 H GLY B 20 6.643 -5.328 -19.566 1.00 25.00 H new ATOM 0 HA2 GLY B 20 7.511 -6.375 -21.448 1.00 25.00 H new ATOM 0 HA3 GLY B 20 8.929 -5.345 -21.412 1.00 25.00 H new ATOM 626 N GLU B 21 10.140 -7.412 -20.464 1.00 25.00 N ATOM 627 CA GLU B 21 10.957 -8.412 -19.747 1.00 25.00 C ATOM 628 C GLU B 21 12.055 -7.735 -18.897 1.00 25.00 C ATOM 629 O GLU B 21 12.910 -8.417 -18.400 1.00 25.00 O ATOM 630 CB GLU B 21 11.583 -9.369 -20.730 1.00 25.00 C ATOM 631 CG GLU B 21 10.589 -10.081 -21.675 1.00 25.00 C ATOM 632 CD GLU B 21 11.259 -11.166 -22.477 1.00 25.00 C ATOM 633 OE1 GLU B 21 12.410 -11.150 -22.779 1.00 25.00 O ATOM 634 OE2 GLU B 21 10.498 -12.129 -22.770 1.00 25.00 O ATOM 0 H GLU B 21 10.538 -7.100 -21.350 1.00 25.00 H new ATOM 0 HA GLU B 21 10.300 -8.963 -19.074 1.00 25.00 H new ATOM 0 HB2 GLU B 21 12.307 -8.823 -21.334 1.00 25.00 H new ATOM 0 HB3 GLU B 21 12.137 -10.125 -20.174 1.00 25.00 H new ATOM 0 HG2 GLU B 21 9.776 -10.511 -21.090 1.00 25.00 H new ATOM 0 HG3 GLU B 21 10.144 -9.351 -22.351 1.00 25.00 H new ATOM 642 N ARG B 22 12.072 -6.407 -18.830 1.00 25.00 N ATOM 643 CA ARG B 22 13.128 -5.645 -18.099 1.00 25.00 C ATOM 644 C ARG B 22 13.041 -5.703 -16.551 1.00 25.00 C ATOM 645 O ARG B 22 14.027 -5.580 -15.872 1.00 25.00 O ATOM 646 CB ARG B 22 13.098 -4.124 -18.482 1.00 25.00 C ATOM 647 CG ARG B 22 13.415 -3.816 -19.970 1.00 25.00 C ATOM 648 CD ARG B 22 12.178 -3.404 -20.688 1.00 25.00 C ATOM 649 NE ARG B 22 12.390 -3.178 -22.109 1.00 25.00 N ATOM 650 CZ ARG B 22 11.422 -2.871 -22.986 1.00 25.00 C ATOM 651 NH1 ARG B 22 10.138 -2.813 -22.626 1.00 25.00 N ATOM 652 NH2 ARG B 22 11.737 -2.646 -24.237 1.00 25.00 N ATOM 0 H ARG B 22 11.368 -5.815 -19.271 1.00 25.00 H new ATOM 0 HA ARG B 22 14.048 -6.141 -18.409 1.00 25.00 H new ATOM 0 HB2 ARG B 22 12.112 -3.725 -18.246 1.00 25.00 H new ATOM 0 HB3 ARG B 22 13.815 -3.593 -17.856 1.00 25.00 H new ATOM 0 HG2 ARG B 22 14.161 -3.024 -20.033 1.00 25.00 H new ATOM 0 HG3 ARG B 22 13.844 -4.697 -20.447 1.00 25.00 H new ATOM 0 HD2 ARG B 22 11.417 -4.173 -20.558 1.00 25.00 H new ATOM 0 HD3 ARG B 22 11.789 -2.492 -20.235 1.00 25.00 H new ATOM 0 HE ARG B 22 13.343 -3.259 -22.464 1.00 25.00 H new ATOM 0 HH11 ARG B 22 9.870 -3.005 -21.661 1.00 25.00 H new ATOM 0 HH12 ARG B 22 9.425 -2.577 -23.316 1.00 25.00 H new ATOM 0 HH21 ARG B 22 12.710 -2.705 -24.536 1.00 25.00 H new ATOM 0 HH22 ARG B 22 11.009 -2.412 -24.912 1.00 25.00 H new ATOM 666 N GLY B 23 11.875 -6.024 -16.014 1.00 25.00 N ATOM 667 CA GLY B 23 11.719 -6.274 -14.597 1.00 25.00 C ATOM 668 C GLY B 23 11.098 -5.125 -13.853 1.00 25.00 C ATOM 669 O GLY B 23 11.390 -3.984 -14.171 1.00 25.00 O ATOM 0 H GLY B 23 11.013 -6.118 -16.551 1.00 25.00 H new ATOM 0 HA2 GLY B 23 11.103 -7.163 -14.458 1.00 25.00 H new ATOM 0 HA3 GLY B 23 12.695 -6.492 -14.164 1.00 25.00 H new ATOM 673 N PHE B 24 10.281 -5.383 -12.856 1.00 25.00 N ATOM 674 CA PHE B 24 9.689 -4.305 -12.013 1.00 25.00 C ATOM 675 C PHE B 24 9.817 -4.705 -10.570 1.00 25.00 C ATOM 676 O PHE B 24 10.106 -5.868 -10.261 1.00 25.00 O ATOM 677 CB PHE B 24 8.232 -4.048 -12.419 1.00 25.00 C ATOM 678 CG PHE B 24 7.385 -5.272 -12.352 1.00 25.00 C ATOM 679 CD1 PHE B 24 6.744 -5.626 -11.176 1.00 25.00 C ATOM 680 CD2 PHE B 24 7.191 -6.041 -13.513 1.00 25.00 C ATOM 681 CE1 PHE B 24 5.903 -6.790 -11.125 1.00 25.00 C ATOM 682 CE2 PHE B 24 6.341 -7.186 -13.505 1.00 25.00 C ATOM 683 CZ PHE B 24 5.683 -7.542 -12.319 1.00 25.00 C ATOM 0 H PHE B 24 9.996 -6.325 -12.589 1.00 25.00 H new ATOM 0 HA PHE B 24 10.223 -3.366 -12.162 1.00 25.00 H new ATOM 0 HB2 PHE B 24 7.808 -3.284 -11.768 1.00 25.00 H new ATOM 0 HB3 PHE B 24 8.208 -3.651 -13.434 1.00 25.00 H new ATOM 0 HD1 PHE B 24 6.877 -5.022 -10.290 1.00 25.00 H new ATOM 0 HD2 PHE B 24 7.694 -5.760 -14.426 1.00 25.00 H new ATOM 0 HE1 PHE B 24 5.443 -7.092 -10.196 1.00 25.00 H new ATOM 0 HE2 PHE B 24 6.206 -7.772 -14.402 1.00 25.00 H new ATOM 0 HZ PHE B 24 5.009 -8.386 -12.308 1.00 25.00 H new