USER MOD reduce.3.24.130724 H: found=0, std=0, add=296, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 295 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 1 GLY N :NH3+ -138:sc= 0.0723 (180deg=-0.999) USER MOD Single : A 5 GLN : amide:sc= -0.707 K(o=-0.71,f=-0.15) USER MOD Single : A 8 THR OG1 : rot 54:sc= 1.15 USER MOD Single : A 9 SER OG : rot 180:sc=-0.00489 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 X(o=0,f=0) USER MOD Single : A 18 ASN : amide:sc= -1.72! C(o=-1.7!,f=-3.9!) USER MOD Single : A 19 TYR OH : rot -141:sc= 0.0574 USER MOD Single : A 21 ASN : amide:sc= -0.118 K(o=-0.12,f=-2.1!) USER MOD Single : B 5 HIS : no HE2:sc= -11.2! C(o=-11!,f=-11!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -6.63! C(o=-6.6!,f=-3!) USER MOD Single : B 16 TYR OH : rot 180:sc= -0.537 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -2.694 8.344 9.359 1.00 0.00 N ATOM 2 CA GLY A 1 -2.054 8.371 8.013 1.00 0.00 C ATOM 3 C GLY A 1 -3.106 8.084 6.941 1.00 0.00 C ATOM 4 O GLY A 1 -4.285 7.995 7.223 1.00 0.00 O ATOM 0 H1 GLY A 1 -2.327 9.129 9.934 1.00 0.00 H new ATOM 0 H2 GLY A 1 -3.724 8.442 9.256 1.00 0.00 H new ATOM 0 H3 GLY A 1 -2.478 7.441 9.828 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -1.596 9.344 7.836 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -1.257 7.629 7.963 1.00 0.00 H new ATOM 10 N ILE A 2 -2.692 7.936 5.712 1.00 0.00 N ATOM 11 CA ILE A 2 -3.671 7.654 4.625 1.00 0.00 C ATOM 12 C ILE A 2 -4.331 6.297 4.874 1.00 0.00 C ATOM 13 O ILE A 2 -5.471 6.074 4.517 1.00 0.00 O ATOM 14 CB ILE A 2 -2.948 7.632 3.277 1.00 0.00 C ATOM 15 CG1 ILE A 2 -1.793 6.629 3.335 1.00 0.00 C ATOM 16 CG2 ILE A 2 -2.396 9.025 2.971 1.00 0.00 C ATOM 17 CD1 ILE A 2 -1.491 6.117 1.925 1.00 0.00 C ATOM 0 H ILE A 2 -1.718 7.998 5.414 1.00 0.00 H new ATOM 0 HA ILE A 2 -4.434 8.432 4.613 1.00 0.00 H new ATOM 0 HB ILE A 2 -3.648 7.338 2.495 1.00 0.00 H new ATOM 0 HG12 ILE A 2 -0.907 7.102 3.759 1.00 0.00 H new ATOM 0 HG13 ILE A 2 -2.053 5.796 3.988 1.00 0.00 H new ATOM 0 HG21 ILE A 2 -1.881 9.009 2.011 1.00 0.00 H new ATOM 0 HG22 ILE A 2 -3.217 9.741 2.931 1.00 0.00 H new ATOM 0 HG23 ILE A 2 -1.696 9.319 3.753 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.669 5.403 1.966 1.00 0.00 H new ATOM 0 HD12 ILE A 2 -2.376 5.628 1.518 1.00 0.00 H new ATOM 0 HD13 ILE A 2 -1.213 6.955 1.286 1.00 0.00 H new ATOM 29 N VAL A 3 -3.623 5.389 5.485 1.00 0.00 N ATOM 30 CA VAL A 3 -4.198 4.051 5.761 1.00 0.00 C ATOM 31 C VAL A 3 -5.316 4.189 6.800 1.00 0.00 C ATOM 32 O VAL A 3 -6.364 3.584 6.684 1.00 0.00 O ATOM 33 CB VAL A 3 -3.076 3.146 6.286 1.00 0.00 C ATOM 34 CG1 VAL A 3 -3.655 2.039 7.162 1.00 0.00 C ATOM 35 CG2 VAL A 3 -2.337 2.519 5.102 1.00 0.00 C ATOM 0 H VAL A 3 -2.664 5.521 5.806 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.621 3.614 4.856 1.00 0.00 H new ATOM 0 HB VAL A 3 -2.387 3.745 6.881 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -2.848 1.404 7.528 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -4.180 2.482 8.008 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -4.352 1.439 6.577 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -1.539 1.875 5.471 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -3.035 1.928 4.509 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -1.910 3.307 4.481 1.00 0.00 H new ATOM 45 N GLU A 4 -5.098 4.979 7.812 1.00 0.00 N ATOM 46 CA GLU A 4 -6.143 5.156 8.861 1.00 0.00 C ATOM 47 C GLU A 4 -7.370 5.840 8.254 1.00 0.00 C ATOM 48 O GLU A 4 -8.496 5.505 8.563 1.00 0.00 O ATOM 49 CB GLU A 4 -5.586 6.018 9.995 1.00 0.00 C ATOM 50 CG GLU A 4 -5.243 5.129 11.192 1.00 0.00 C ATOM 51 CD GLU A 4 -3.724 5.060 11.359 1.00 0.00 C ATOM 52 OE1 GLU A 4 -3.068 4.587 10.446 1.00 0.00 O ATOM 53 OE2 GLU A 4 -3.242 5.483 12.398 1.00 0.00 O ATOM 0 H GLU A 4 -4.241 5.511 7.960 1.00 0.00 H new ATOM 0 HA GLU A 4 -6.431 4.181 9.253 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -4.697 6.551 9.658 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -6.318 6.772 10.286 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -5.701 5.527 12.097 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -5.649 4.128 11.043 1.00 0.00 H new ATOM 60 N GLN A 5 -7.160 6.796 7.395 1.00 0.00 N ATOM 61 CA GLN A 5 -8.314 7.503 6.769 1.00 0.00 C ATOM 62 C GLN A 5 -8.859 6.664 5.612 1.00 0.00 C ATOM 63 O GLN A 5 -10.052 6.586 5.395 1.00 0.00 O ATOM 64 CB GLN A 5 -7.856 8.864 6.241 1.00 0.00 C ATOM 65 CG GLN A 5 -8.997 9.523 5.463 1.00 0.00 C ATOM 66 CD GLN A 5 -8.474 10.023 4.115 1.00 0.00 C ATOM 67 OE1 GLN A 5 -8.807 11.110 3.687 1.00 0.00 O ATOM 68 NE2 GLN A 5 -7.663 9.270 3.424 1.00 0.00 N ATOM 0 H GLN A 5 -6.239 7.120 7.098 1.00 0.00 H new ATOM 0 HA GLN A 5 -9.097 7.648 7.513 1.00 0.00 H new ATOM 0 HB2 GLN A 5 -7.551 9.503 7.070 1.00 0.00 H new ATOM 0 HB3 GLN A 5 -6.986 8.741 5.596 1.00 0.00 H new ATOM 0 HG2 GLN A 5 -9.806 8.809 5.309 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -9.410 10.354 6.036 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -7.384 8.357 3.784 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -7.308 9.594 2.524 1.00 0.00 H new ATOM 77 N CYS A 6 -7.992 6.037 4.870 1.00 0.00 N ATOM 78 CA CYS A 6 -8.452 5.200 3.725 1.00 0.00 C ATOM 79 C CYS A 6 -8.836 3.806 4.233 1.00 0.00 C ATOM 80 O CYS A 6 -9.274 2.959 3.480 1.00 0.00 O ATOM 81 CB CYS A 6 -7.320 5.085 2.701 1.00 0.00 C ATOM 82 SG CYS A 6 -7.780 3.910 1.402 1.00 0.00 S ATOM 0 H CYS A 6 -6.982 6.067 5.006 1.00 0.00 H new ATOM 0 HA CYS A 6 -9.321 5.661 3.256 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -7.113 6.062 2.263 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -6.405 4.756 3.193 1.00 0.00 H new ATOM 87 N CYS A 7 -8.678 3.561 5.506 1.00 0.00 N ATOM 88 CA CYS A 7 -9.035 2.222 6.058 1.00 0.00 C ATOM 89 C CYS A 7 -10.372 1.766 5.471 1.00 0.00 C ATOM 90 O CYS A 7 -10.594 0.592 5.251 1.00 0.00 O ATOM 91 CB CYS A 7 -9.154 2.310 7.580 1.00 0.00 C ATOM 92 SG CYS A 7 -9.721 0.719 8.229 1.00 0.00 S ATOM 0 H CYS A 7 -8.318 4.229 6.187 1.00 0.00 H new ATOM 0 HA CYS A 7 -8.258 1.505 5.794 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -8.190 2.571 8.017 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -9.854 3.099 7.856 1.00 0.00 H new ATOM 97 N THR A 8 -11.265 2.683 5.219 1.00 0.00 N ATOM 98 CA THR A 8 -12.586 2.299 4.648 1.00 0.00 C ATOM 99 C THR A 8 -12.371 1.431 3.407 1.00 0.00 C ATOM 100 O THR A 8 -12.273 1.926 2.301 1.00 0.00 O ATOM 101 CB THR A 8 -13.361 3.561 4.261 1.00 0.00 C ATOM 102 OG1 THR A 8 -12.618 4.293 3.296 1.00 0.00 O ATOM 103 CG2 THR A 8 -13.584 4.426 5.502 1.00 0.00 C ATOM 0 H THR A 8 -11.137 3.681 5.384 1.00 0.00 H new ATOM 0 HA THR A 8 -13.154 1.738 5.390 1.00 0.00 H new ATOM 0 HB THR A 8 -14.327 3.281 3.840 1.00 0.00 H new ATOM 0 HG1 THR A 8 -12.388 3.706 2.546 1.00 0.00 H new ATOM 0 HG21 THR A 8 -14.136 5.324 5.225 1.00 0.00 H new ATOM 0 HG22 THR A 8 -14.155 3.863 6.240 1.00 0.00 H new ATOM 0 HG23 THR A 8 -12.621 4.709 5.926 1.00 0.00 H new ATOM 111 N SER A 9 -12.294 0.140 3.580 1.00 0.00 N ATOM 112 CA SER A 9 -12.082 -0.757 2.410 1.00 0.00 C ATOM 113 C SER A 9 -10.869 -0.274 1.612 1.00 0.00 C ATOM 114 O SER A 9 -9.905 0.215 2.168 1.00 0.00 O ATOM 115 CB SER A 9 -13.324 -0.733 1.520 1.00 0.00 C ATOM 116 OG SER A 9 -14.470 -0.463 2.316 1.00 0.00 O ATOM 0 H SER A 9 -12.369 -0.332 4.481 1.00 0.00 H new ATOM 0 HA SER A 9 -11.905 -1.775 2.757 1.00 0.00 H new ATOM 0 HB2 SER A 9 -13.217 0.028 0.747 1.00 0.00 H new ATOM 0 HB3 SER A 9 -13.439 -1.690 1.011 1.00 0.00 H new ATOM 0 HG SER A 9 -15.267 -0.446 1.746 1.00 0.00 H new ATOM 122 N ILE A 10 -10.905 -0.407 0.313 1.00 0.00 N ATOM 123 CA ILE A 10 -9.750 0.044 -0.517 1.00 0.00 C ATOM 124 C ILE A 10 -10.142 1.320 -1.261 1.00 0.00 C ATOM 125 O ILE A 10 -11.026 1.322 -2.094 1.00 0.00 O ATOM 126 CB ILE A 10 -9.345 -1.076 -1.510 1.00 0.00 C ATOM 127 CG1 ILE A 10 -8.970 -0.499 -2.889 1.00 0.00 C ATOM 128 CG2 ILE A 10 -10.507 -2.057 -1.691 1.00 0.00 C ATOM 129 CD1 ILE A 10 -7.686 0.330 -2.786 1.00 0.00 C ATOM 0 H ILE A 10 -11.684 -0.808 -0.209 1.00 0.00 H new ATOM 0 HA ILE A 10 -8.891 0.256 0.120 1.00 0.00 H new ATOM 0 HB ILE A 10 -8.476 -1.586 -1.093 1.00 0.00 H new ATOM 0 HG12 ILE A 10 -8.831 -1.309 -3.605 1.00 0.00 H new ATOM 0 HG13 ILE A 10 -9.783 0.122 -3.264 1.00 0.00 H new ATOM 0 HG21 ILE A 10 -10.216 -2.841 -2.390 1.00 0.00 H new ATOM 0 HG22 ILE A 10 -10.759 -2.503 -0.729 1.00 0.00 H new ATOM 0 HG23 ILE A 10 -11.374 -1.526 -2.083 1.00 0.00 H new ATOM 0 HD11 ILE A 10 -7.433 0.732 -3.767 1.00 0.00 H new ATOM 0 HD12 ILE A 10 -7.838 1.151 -2.086 1.00 0.00 H new ATOM 0 HD13 ILE A 10 -6.872 -0.302 -2.432 1.00 0.00 H new ATOM 141 N CYS A 11 -9.479 2.403 -0.972 1.00 0.00 N ATOM 142 CA CYS A 11 -9.801 3.672 -1.673 1.00 0.00 C ATOM 143 C CYS A 11 -8.768 3.862 -2.778 1.00 0.00 C ATOM 144 O CYS A 11 -7.584 3.939 -2.518 1.00 0.00 O ATOM 145 CB CYS A 11 -9.734 4.869 -0.706 1.00 0.00 C ATOM 146 SG CYS A 11 -9.725 4.310 1.021 1.00 0.00 S ATOM 0 H CYS A 11 -8.730 2.463 -0.282 1.00 0.00 H new ATOM 0 HA CYS A 11 -10.812 3.621 -2.077 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -8.837 5.454 -0.907 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -10.587 5.526 -0.875 1.00 0.00 H new ATOM 151 N SER A 12 -9.209 3.936 -4.004 1.00 0.00 N ATOM 152 CA SER A 12 -8.267 4.112 -5.140 1.00 0.00 C ATOM 153 C SER A 12 -6.978 3.331 -4.879 1.00 0.00 C ATOM 154 O SER A 12 -6.058 3.833 -4.270 1.00 0.00 O ATOM 155 CB SER A 12 -7.936 5.596 -5.299 1.00 0.00 C ATOM 156 OG SER A 12 -8.993 6.241 -5.998 1.00 0.00 O ATOM 0 H SER A 12 -10.193 3.881 -4.267 1.00 0.00 H new ATOM 0 HA SER A 12 -8.733 3.737 -6.051 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.797 6.056 -4.321 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.999 5.715 -5.843 1.00 0.00 H new ATOM 0 HG SER A 12 -8.785 7.193 -6.100 1.00 0.00 H new ATOM 162 N LEU A 13 -6.884 2.116 -5.348 1.00 0.00 N ATOM 163 CA LEU A 13 -5.624 1.358 -5.127 1.00 0.00 C ATOM 164 C LEU A 13 -4.503 2.237 -5.644 1.00 0.00 C ATOM 165 O LEU A 13 -3.395 2.228 -5.146 1.00 0.00 O ATOM 166 CB LEU A 13 -5.659 0.030 -5.894 1.00 0.00 C ATOM 167 CG LEU A 13 -5.967 0.289 -7.371 1.00 0.00 C ATOM 168 CD1 LEU A 13 -5.256 -0.756 -8.232 1.00 0.00 C ATOM 169 CD2 LEU A 13 -7.477 0.191 -7.603 1.00 0.00 C ATOM 0 H LEU A 13 -7.612 1.624 -5.866 1.00 0.00 H new ATOM 0 HA LEU A 13 -5.485 1.119 -4.073 1.00 0.00 H new ATOM 0 HB2 LEU A 13 -4.701 -0.481 -5.798 1.00 0.00 H new ATOM 0 HB3 LEU A 13 -6.416 -0.627 -5.466 1.00 0.00 H new ATOM 0 HG LEU A 13 -5.619 1.285 -7.643 1.00 0.00 H new ATOM 0 HD11 LEU A 13 -5.475 -0.571 -9.284 1.00 0.00 H new ATOM 0 HD12 LEU A 13 -4.180 -0.691 -8.069 1.00 0.00 H new ATOM 0 HD13 LEU A 13 -5.605 -1.752 -7.958 1.00 0.00 H new ATOM 0 HD21 LEU A 13 -7.696 0.375 -8.655 1.00 0.00 H new ATOM 0 HD22 LEU A 13 -7.823 -0.806 -7.330 1.00 0.00 H new ATOM 0 HD23 LEU A 13 -7.988 0.933 -6.990 1.00 0.00 H new ATOM 181 N TYR A 14 -4.812 3.036 -6.621 1.00 0.00 N ATOM 182 CA TYR A 14 -3.798 3.972 -7.163 1.00 0.00 C ATOM 183 C TYR A 14 -3.419 4.934 -6.041 1.00 0.00 C ATOM 184 O TYR A 14 -2.287 5.359 -5.925 1.00 0.00 O ATOM 185 CB TYR A 14 -4.390 4.755 -8.338 1.00 0.00 C ATOM 186 CG TYR A 14 -4.203 3.968 -9.613 1.00 0.00 C ATOM 187 CD1 TYR A 14 -2.921 3.791 -10.145 1.00 0.00 C ATOM 188 CD2 TYR A 14 -5.313 3.416 -10.263 1.00 0.00 C ATOM 189 CE1 TYR A 14 -2.748 3.063 -11.328 1.00 0.00 C ATOM 190 CE2 TYR A 14 -5.141 2.687 -11.446 1.00 0.00 C ATOM 191 CZ TYR A 14 -3.858 2.511 -11.978 1.00 0.00 C ATOM 192 OH TYR A 14 -3.688 1.793 -13.145 1.00 0.00 O ATOM 0 H TYR A 14 -5.727 3.081 -7.069 1.00 0.00 H new ATOM 0 HA TYR A 14 -2.923 3.428 -7.518 1.00 0.00 H new ATOM 0 HB2 TYR A 14 -5.450 4.943 -8.166 1.00 0.00 H new ATOM 0 HB3 TYR A 14 -3.904 5.727 -8.423 1.00 0.00 H new ATOM 0 HD1 TYR A 14 -2.065 4.216 -9.643 1.00 0.00 H new ATOM 0 HD2 TYR A 14 -6.302 3.552 -9.852 1.00 0.00 H new ATOM 0 HE1 TYR A 14 -1.759 2.927 -11.739 1.00 0.00 H new ATOM 0 HE2 TYR A 14 -5.997 2.261 -11.948 1.00 0.00 H new ATOM 0 HH TYR A 14 -4.559 1.479 -13.466 1.00 0.00 H new ATOM 202 N GLN A 15 -4.363 5.258 -5.194 1.00 0.00 N ATOM 203 CA GLN A 15 -4.060 6.169 -4.057 1.00 0.00 C ATOM 204 C GLN A 15 -3.132 5.435 -3.090 1.00 0.00 C ATOM 205 O GLN A 15 -2.166 5.988 -2.601 1.00 0.00 O ATOM 206 CB GLN A 15 -5.357 6.553 -3.340 1.00 0.00 C ATOM 207 CG GLN A 15 -5.892 7.863 -3.922 1.00 0.00 C ATOM 208 CD GLN A 15 -5.687 8.993 -2.911 1.00 0.00 C ATOM 209 OE1 GLN A 15 -6.638 9.501 -2.350 1.00 0.00 O ATOM 210 NE2 GLN A 15 -4.478 9.410 -2.653 1.00 0.00 N ATOM 0 H GLN A 15 -5.328 4.930 -5.243 1.00 0.00 H new ATOM 0 HA GLN A 15 -3.581 7.078 -4.421 1.00 0.00 H new ATOM 0 HB2 GLN A 15 -6.097 5.762 -3.456 1.00 0.00 H new ATOM 0 HB3 GLN A 15 -5.175 6.665 -2.271 1.00 0.00 H new ATOM 0 HG2 GLN A 15 -5.377 8.097 -4.854 1.00 0.00 H new ATOM 0 HG3 GLN A 15 -6.951 7.762 -4.160 1.00 0.00 H new ATOM 0 HE21 GLN A 15 -3.680 8.983 -3.124 1.00 0.00 H new ATOM 0 HE22 GLN A 15 -4.331 10.162 -1.980 1.00 0.00 H new ATOM 219 N LEU A 16 -3.399 4.180 -2.831 1.00 0.00 N ATOM 220 CA LEU A 16 -2.512 3.410 -1.924 1.00 0.00 C ATOM 221 C LEU A 16 -1.185 3.205 -2.646 1.00 0.00 C ATOM 222 O LEU A 16 -0.124 3.463 -2.113 1.00 0.00 O ATOM 223 CB LEU A 16 -3.148 2.054 -1.608 1.00 0.00 C ATOM 224 CG LEU A 16 -4.514 2.270 -0.955 1.00 0.00 C ATOM 225 CD1 LEU A 16 -5.089 0.922 -0.516 1.00 0.00 C ATOM 226 CD2 LEU A 16 -4.358 3.178 0.266 1.00 0.00 C ATOM 0 H LEU A 16 -4.192 3.661 -3.210 1.00 0.00 H new ATOM 0 HA LEU A 16 -2.360 3.945 -0.987 1.00 0.00 H new ATOM 0 HB2 LEU A 16 -3.258 1.471 -2.522 1.00 0.00 H new ATOM 0 HB3 LEU A 16 -2.501 1.483 -0.942 1.00 0.00 H new ATOM 0 HG LEU A 16 -5.189 2.737 -1.672 1.00 0.00 H new ATOM 0 HD11 LEU A 16 -6.063 1.076 -0.051 1.00 0.00 H new ATOM 0 HD12 LEU A 16 -5.201 0.274 -1.385 1.00 0.00 H new ATOM 0 HD13 LEU A 16 -4.414 0.455 0.201 1.00 0.00 H new ATOM 0 HD21 LEU A 16 -5.331 3.332 0.732 1.00 0.00 H new ATOM 0 HD22 LEU A 16 -3.683 2.711 0.983 1.00 0.00 H new ATOM 0 HD23 LEU A 16 -3.948 4.139 -0.045 1.00 0.00 H new ATOM 238 N GLU A 17 -1.244 2.764 -3.874 1.00 0.00 N ATOM 239 CA GLU A 17 0.009 2.567 -4.651 1.00 0.00 C ATOM 240 C GLU A 17 0.702 3.921 -4.822 1.00 0.00 C ATOM 241 O GLU A 17 1.912 4.023 -4.776 1.00 0.00 O ATOM 242 CB GLU A 17 -0.323 1.989 -6.031 1.00 0.00 C ATOM 243 CG GLU A 17 -1.243 0.776 -5.877 1.00 0.00 C ATOM 244 CD GLU A 17 -2.203 0.709 -7.065 1.00 0.00 C ATOM 245 OE1 GLU A 17 -2.089 1.549 -7.942 1.00 0.00 O ATOM 246 OE2 GLU A 17 -3.036 -0.181 -7.077 1.00 0.00 O ATOM 0 H GLU A 17 -2.105 2.533 -4.370 1.00 0.00 H new ATOM 0 HA GLU A 17 0.664 1.875 -4.122 1.00 0.00 H new ATOM 0 HB2 GLU A 17 -0.806 2.748 -6.647 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.594 1.699 -6.544 1.00 0.00 H new ATOM 0 HG2 GLU A 17 -0.651 -0.138 -5.822 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.805 0.848 -4.946 1.00 0.00 H new ATOM 253 N ASN A 18 -0.063 4.960 -5.019 1.00 0.00 N ATOM 254 CA ASN A 18 0.536 6.314 -5.196 1.00 0.00 C ATOM 255 C ASN A 18 1.239 6.743 -3.906 1.00 0.00 C ATOM 256 O ASN A 18 2.088 7.613 -3.915 1.00 0.00 O ATOM 257 CB ASN A 18 -0.568 7.319 -5.530 1.00 0.00 C ATOM 258 CG ASN A 18 -0.844 7.293 -7.035 1.00 0.00 C ATOM 259 OD1 ASN A 18 -0.223 6.547 -7.765 1.00 0.00 O ATOM 260 ND2 ASN A 18 -1.758 8.081 -7.532 1.00 0.00 N ATOM 0 H ASN A 18 -1.081 4.929 -5.065 1.00 0.00 H new ATOM 0 HA ASN A 18 1.262 6.282 -6.009 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -1.476 7.074 -4.979 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -0.268 8.321 -5.222 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -1.951 8.070 -8.534 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -2.280 8.707 -6.919 1.00 0.00 H new ATOM 267 N TYR A 19 0.901 6.144 -2.796 1.00 0.00 N ATOM 268 CA TYR A 19 1.560 6.528 -1.520 1.00 0.00 C ATOM 269 C TYR A 19 3.066 6.427 -1.705 1.00 0.00 C ATOM 270 O TYR A 19 3.789 7.394 -1.569 1.00 0.00 O ATOM 271 CB TYR A 19 1.125 5.570 -0.404 1.00 0.00 C ATOM 272 CG TYR A 19 1.968 5.805 0.830 1.00 0.00 C ATOM 273 CD1 TYR A 19 2.617 7.032 1.016 1.00 0.00 C ATOM 274 CD2 TYR A 19 2.094 4.796 1.792 1.00 0.00 C ATOM 275 CE1 TYR A 19 3.391 7.249 2.162 1.00 0.00 C ATOM 276 CE2 TYR A 19 2.869 5.013 2.938 1.00 0.00 C ATOM 277 CZ TYR A 19 3.517 6.240 3.123 1.00 0.00 C ATOM 278 OH TYR A 19 4.279 6.454 4.253 1.00 0.00 O ATOM 0 H TYR A 19 0.199 5.408 -2.720 1.00 0.00 H new ATOM 0 HA TYR A 19 1.278 7.545 -1.250 1.00 0.00 H new ATOM 0 HB2 TYR A 19 0.071 5.723 -0.171 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.231 4.537 -0.737 1.00 0.00 H new ATOM 0 HD1 TYR A 19 2.520 7.811 0.275 1.00 0.00 H new ATOM 0 HD2 TYR A 19 1.593 3.850 1.650 1.00 0.00 H new ATOM 0 HE1 TYR A 19 3.891 8.196 2.304 1.00 0.00 H new ATOM 0 HE2 TYR A 19 2.967 4.234 3.679 1.00 0.00 H new ATOM 0 HH TYR A 19 4.768 5.635 4.478 1.00 0.00 H new ATOM 288 N CYS A 20 3.530 5.253 -2.025 1.00 0.00 N ATOM 289 CA CYS A 20 4.989 5.041 -2.236 1.00 0.00 C ATOM 290 C CYS A 20 5.794 5.871 -1.235 1.00 0.00 C ATOM 291 O CYS A 20 5.296 6.277 -0.203 1.00 0.00 O ATOM 292 CB CYS A 20 5.365 5.445 -3.662 1.00 0.00 C ATOM 293 SG CYS A 20 6.480 4.201 -4.363 1.00 0.00 S ATOM 0 H CYS A 20 2.954 4.421 -2.151 1.00 0.00 H new ATOM 0 HA CYS A 20 5.219 3.986 -2.084 1.00 0.00 H new ATOM 0 HB2 CYS A 20 4.468 5.533 -4.276 1.00 0.00 H new ATOM 0 HB3 CYS A 20 5.847 6.422 -3.660 1.00 0.00 H new ATOM 298 N ASN A 21 7.039 6.120 -1.530 1.00 0.00 N ATOM 299 CA ASN A 21 7.881 6.920 -0.597 1.00 0.00 C ATOM 300 C ASN A 21 9.191 7.299 -1.291 1.00 0.00 C ATOM 301 O ASN A 21 9.601 8.440 -1.156 1.00 0.00 O ATOM 302 CB ASN A 21 8.187 6.090 0.651 1.00 0.00 C ATOM 303 CG ASN A 21 8.395 7.021 1.847 1.00 0.00 C ATOM 304 OD1 ASN A 21 8.409 8.227 1.698 1.00 0.00 O ATOM 305 ND2 ASN A 21 8.557 6.509 3.036 1.00 0.00 N ATOM 306 OXT ASN A 21 9.761 6.442 -1.946 1.00 0.00 O ATOM 0 H ASN A 21 7.511 5.804 -2.377 1.00 0.00 H new ATOM 0 HA ASN A 21 7.347 7.826 -0.310 1.00 0.00 H new ATOM 0 HB2 ASN A 21 7.367 5.401 0.852 1.00 0.00 H new ATOM 0 HB3 ASN A 21 9.079 5.485 0.488 1.00 0.00 H new ATOM 0 HD21 ASN A 21 8.695 7.121 3.840 1.00 0.00 H new ATOM 0 HD22 ASN A 21 8.545 5.497 3.161 1.00 0.00 H new ATOM 383 N HIS B 5 -8.301 -5.432 0.772 1.00 0.00 N ATOM 384 CA HIS B 5 -7.349 -5.982 1.789 1.00 0.00 C ATOM 385 C HIS B 5 -8.102 -6.297 3.086 1.00 0.00 C ATOM 386 O HIS B 5 -8.552 -7.406 3.293 1.00 0.00 O ATOM 387 CB HIS B 5 -6.226 -4.974 2.086 1.00 0.00 C ATOM 388 CG HIS B 5 -6.617 -3.598 1.619 1.00 0.00 C ATOM 389 ND1 HIS B 5 -7.913 -3.123 1.731 1.00 0.00 N ATOM 390 CD2 HIS B 5 -5.899 -2.593 1.022 1.00 0.00 C ATOM 391 CE1 HIS B 5 -7.936 -1.884 1.212 1.00 0.00 C ATOM 392 NE2 HIS B 5 -6.734 -1.510 0.766 1.00 0.00 N ATOM 0 HA HIS B 5 -6.906 -6.893 1.387 1.00 0.00 H new ATOM 0 HB2 HIS B 5 -6.019 -4.956 3.156 1.00 0.00 H new ATOM 0 HB3 HIS B 5 -5.308 -5.286 1.588 1.00 0.00 H new ATOM 0 HD1 HIS B 5 -8.706 -3.623 2.134 1.00 0.00 H new ATOM 0 HD2 HIS B 5 -4.846 -2.636 0.787 1.00 0.00 H new ATOM 0 HE1 HIS B 5 -8.820 -1.265 1.162 1.00 0.00 H new ATOM 400 N LEU B 6 -8.248 -5.332 3.960 1.00 0.00 N ATOM 401 CA LEU B 6 -8.978 -5.592 5.239 1.00 0.00 C ATOM 402 C LEU B 6 -8.666 -4.500 6.271 1.00 0.00 C ATOM 403 O LEU B 6 -9.375 -4.348 7.244 1.00 0.00 O ATOM 404 CB LEU B 6 -8.551 -6.949 5.804 1.00 0.00 C ATOM 405 CG LEU B 6 -9.712 -7.938 5.691 1.00 0.00 C ATOM 406 CD1 LEU B 6 -9.223 -9.226 5.026 1.00 0.00 C ATOM 407 CD2 LEU B 6 -10.246 -8.258 7.089 1.00 0.00 C ATOM 0 H LEU B 6 -7.896 -4.382 3.845 1.00 0.00 H new ATOM 0 HA LEU B 6 -10.048 -5.591 5.033 1.00 0.00 H new ATOM 0 HB2 LEU B 6 -7.685 -7.325 5.259 1.00 0.00 H new ATOM 0 HB3 LEU B 6 -8.251 -6.842 6.846 1.00 0.00 H new ATOM 0 HG LEU B 6 -10.507 -7.498 5.089 1.00 0.00 H new ATOM 0 HD11 LEU B 6 -10.051 -9.931 4.946 1.00 0.00 H new ATOM 0 HD12 LEU B 6 -8.841 -8.999 4.030 1.00 0.00 H new ATOM 0 HD13 LEU B 6 -8.428 -9.667 5.628 1.00 0.00 H new ATOM 0 HD21 LEU B 6 -11.074 -8.963 7.010 1.00 0.00 H new ATOM 0 HD22 LEU B 6 -9.451 -8.698 7.690 1.00 0.00 H new ATOM 0 HD23 LEU B 6 -10.595 -7.341 7.564 1.00 0.00 H new ATOM 419 N CYS B 7 -7.612 -3.748 6.072 1.00 0.00 N ATOM 420 CA CYS B 7 -7.245 -2.670 7.038 1.00 0.00 C ATOM 421 C CYS B 7 -6.479 -3.265 8.222 1.00 0.00 C ATOM 422 O CYS B 7 -5.493 -2.714 8.668 1.00 0.00 O ATOM 423 CB CYS B 7 -8.503 -1.968 7.538 1.00 0.00 C ATOM 424 SG CYS B 7 -8.043 -0.401 8.320 1.00 0.00 S ATOM 0 H CYS B 7 -6.985 -3.837 5.273 1.00 0.00 H new ATOM 0 HA CYS B 7 -6.609 -1.945 6.531 1.00 0.00 H new ATOM 0 HB2 CYS B 7 -9.186 -1.787 6.708 1.00 0.00 H new ATOM 0 HB3 CYS B 7 -9.029 -2.603 8.251 1.00 0.00 H new ATOM 429 N GLY B 8 -6.917 -4.382 8.735 1.00 0.00 N ATOM 430 CA GLY B 8 -6.200 -5.000 9.886 1.00 0.00 C ATOM 431 C GLY B 8 -4.816 -5.459 9.428 1.00 0.00 C ATOM 432 O GLY B 8 -4.539 -6.639 9.345 1.00 0.00 O ATOM 0 H GLY B 8 -7.738 -4.892 8.408 1.00 0.00 H new ATOM 0 HA2 GLY B 8 -6.107 -4.281 10.700 1.00 0.00 H new ATOM 0 HA3 GLY B 8 -6.768 -5.847 10.272 1.00 0.00 H new ATOM 436 N SER B 9 -3.954 -4.525 9.122 1.00 0.00 N ATOM 437 CA SER B 9 -2.577 -4.872 8.656 1.00 0.00 C ATOM 438 C SER B 9 -2.589 -5.144 7.147 1.00 0.00 C ATOM 439 O SER B 9 -1.594 -4.974 6.471 1.00 0.00 O ATOM 440 CB SER B 9 -2.069 -6.111 9.396 1.00 0.00 C ATOM 441 OG SER B 9 -0.694 -5.936 9.716 1.00 0.00 O ATOM 0 H SER B 9 -4.147 -3.525 9.176 1.00 0.00 H new ATOM 0 HA SER B 9 -1.913 -4.033 8.866 1.00 0.00 H new ATOM 0 HB2 SER B 9 -2.649 -6.269 10.305 1.00 0.00 H new ATOM 0 HB3 SER B 9 -2.200 -6.998 8.776 1.00 0.00 H new ATOM 0 HG SER B 9 -0.366 -6.727 10.192 1.00 0.00 H new ATOM 447 N HIS B 10 -3.703 -5.568 6.611 1.00 0.00 N ATOM 448 CA HIS B 10 -3.767 -5.850 5.152 1.00 0.00 C ATOM 449 C HIS B 10 -3.695 -4.539 4.366 1.00 0.00 C ATOM 450 O HIS B 10 -2.965 -4.423 3.402 1.00 0.00 O ATOM 451 CB HIS B 10 -5.080 -6.565 4.830 1.00 0.00 C ATOM 452 CG HIS B 10 -5.334 -7.635 5.855 1.00 0.00 C ATOM 453 ND1 HIS B 10 -4.931 -8.948 5.669 1.00 0.00 N ATOM 454 CD2 HIS B 10 -5.950 -7.603 7.082 1.00 0.00 C ATOM 455 CE1 HIS B 10 -5.305 -9.646 6.758 1.00 0.00 C ATOM 456 NE2 HIS B 10 -5.930 -8.873 7.650 1.00 0.00 N ATOM 0 H HIS B 10 -4.570 -5.730 7.123 1.00 0.00 H new ATOM 0 HA HIS B 10 -2.926 -6.484 4.871 1.00 0.00 H new ATOM 0 HB2 HIS B 10 -5.903 -5.850 4.823 1.00 0.00 H new ATOM 0 HB3 HIS B 10 -5.032 -7.005 3.834 1.00 0.00 H new ATOM 0 HD2 HIS B 10 -6.384 -6.725 7.537 1.00 0.00 H new ATOM 0 HE1 HIS B 10 -5.122 -10.702 6.894 1.00 0.00 H new ATOM 0 HE2 HIS B 10 -6.311 -9.153 8.554 1.00 0.00 H new ATOM 464 N LEU B 11 -4.449 -3.549 4.765 1.00 0.00 N ATOM 465 CA LEU B 11 -4.418 -2.252 4.030 1.00 0.00 C ATOM 466 C LEU B 11 -3.020 -1.644 4.130 1.00 0.00 C ATOM 467 O LEU B 11 -2.456 -1.202 3.149 1.00 0.00 O ATOM 468 CB LEU B 11 -5.440 -1.289 4.637 1.00 0.00 C ATOM 469 CG LEU B 11 -5.555 -0.044 3.756 1.00 0.00 C ATOM 470 CD1 LEU B 11 -6.827 0.723 4.121 1.00 0.00 C ATOM 471 CD2 LEU B 11 -4.337 0.855 3.980 1.00 0.00 C ATOM 0 H LEU B 11 -5.082 -3.582 5.564 1.00 0.00 H new ATOM 0 HA LEU B 11 -4.666 -2.425 2.983 1.00 0.00 H new ATOM 0 HB2 LEU B 11 -6.410 -1.778 4.722 1.00 0.00 H new ATOM 0 HB3 LEU B 11 -5.136 -1.007 5.645 1.00 0.00 H new ATOM 0 HG LEU B 11 -5.598 -0.344 2.709 1.00 0.00 H new ATOM 0 HD11 LEU B 11 -6.909 1.610 3.493 1.00 0.00 H new ATOM 0 HD12 LEU B 11 -7.696 0.084 3.962 1.00 0.00 H new ATOM 0 HD13 LEU B 11 -6.784 1.022 5.168 1.00 0.00 H new ATOM 0 HD21 LEU B 11 -4.419 1.742 3.352 1.00 0.00 H new ATOM 0 HD22 LEU B 11 -4.293 1.154 5.027 1.00 0.00 H new ATOM 0 HD23 LEU B 11 -3.430 0.310 3.721 1.00 0.00 H new ATOM 483 N VAL B 12 -2.448 -1.625 5.303 1.00 0.00 N ATOM 484 CA VAL B 12 -1.082 -1.052 5.445 1.00 0.00 C ATOM 485 C VAL B 12 -0.094 -1.959 4.721 1.00 0.00 C ATOM 486 O VAL B 12 0.717 -1.509 3.937 1.00 0.00 O ATOM 487 CB VAL B 12 -0.710 -0.956 6.926 1.00 0.00 C ATOM 488 CG1 VAL B 12 -0.772 -2.347 7.560 1.00 0.00 C ATOM 489 CG2 VAL B 12 0.709 -0.399 7.057 1.00 0.00 C ATOM 0 H VAL B 12 -2.865 -1.979 6.164 1.00 0.00 H new ATOM 0 HA VAL B 12 -1.053 -0.052 5.012 1.00 0.00 H new ATOM 0 HB VAL B 12 -1.411 -0.294 7.435 1.00 0.00 H new ATOM 0 HG11 VAL B 12 -0.507 -2.278 8.615 1.00 0.00 H new ATOM 0 HG12 VAL B 12 -1.782 -2.746 7.465 1.00 0.00 H new ATOM 0 HG13 VAL B 12 -0.071 -3.010 7.052 1.00 0.00 H new ATOM 0 HG21 VAL B 12 0.977 -0.329 8.111 1.00 0.00 H new ATOM 0 HG22 VAL B 12 1.409 -1.062 6.548 1.00 0.00 H new ATOM 0 HG23 VAL B 12 0.754 0.592 6.605 1.00 0.00 H new ATOM 499 N GLU B 13 -0.170 -3.239 4.955 1.00 0.00 N ATOM 500 CA GLU B 13 0.751 -4.168 4.253 1.00 0.00 C ATOM 501 C GLU B 13 0.607 -3.924 2.753 1.00 0.00 C ATOM 502 O GLU B 13 1.534 -4.097 1.988 1.00 0.00 O ATOM 503 CB GLU B 13 0.377 -5.615 4.581 1.00 0.00 C ATOM 504 CG GLU B 13 1.495 -6.551 4.114 1.00 0.00 C ATOM 505 CD GLU B 13 1.407 -7.874 4.877 1.00 0.00 C ATOM 506 OE1 GLU B 13 1.766 -7.887 6.043 1.00 0.00 O ATOM 507 OE2 GLU B 13 0.982 -8.850 4.282 1.00 0.00 O ATOM 0 H GLU B 13 -0.828 -3.678 5.599 1.00 0.00 H new ATOM 0 HA GLU B 13 1.780 -3.996 4.570 1.00 0.00 H new ATOM 0 HB2 GLU B 13 0.219 -5.727 5.654 1.00 0.00 H new ATOM 0 HB3 GLU B 13 -0.561 -5.879 4.092 1.00 0.00 H new ATOM 0 HG2 GLU B 13 1.409 -6.731 3.042 1.00 0.00 H new ATOM 0 HG3 GLU B 13 2.466 -6.086 4.282 1.00 0.00 H new ATOM 514 N ALA B 14 -0.560 -3.511 2.334 1.00 0.00 N ATOM 515 CA ALA B 14 -0.783 -3.239 0.891 1.00 0.00 C ATOM 516 C ALA B 14 0.033 -2.015 0.483 1.00 0.00 C ATOM 517 O ALA B 14 0.645 -1.984 -0.563 1.00 0.00 O ATOM 518 CB ALA B 14 -2.269 -2.970 0.643 1.00 0.00 C ATOM 0 H ALA B 14 -1.369 -3.351 2.934 1.00 0.00 H new ATOM 0 HA ALA B 14 -0.472 -4.102 0.302 1.00 0.00 H new ATOM 0 HB1 ALA B 14 -2.431 -2.771 -0.416 1.00 0.00 H new ATOM 0 HB2 ALA B 14 -2.851 -3.842 0.941 1.00 0.00 H new ATOM 0 HB3 ALA B 14 -2.585 -2.106 1.227 1.00 0.00 H new ATOM 524 N LEU B 15 0.053 -1.009 1.311 1.00 0.00 N ATOM 525 CA LEU B 15 0.835 0.213 0.980 1.00 0.00 C ATOM 526 C LEU B 15 2.294 -0.186 0.763 1.00 0.00 C ATOM 527 O LEU B 15 2.987 0.361 -0.072 1.00 0.00 O ATOM 528 CB LEU B 15 0.701 1.233 2.128 1.00 0.00 C ATOM 529 CG LEU B 15 1.867 1.103 3.115 1.00 0.00 C ATOM 530 CD1 LEU B 15 3.091 1.834 2.558 1.00 0.00 C ATOM 531 CD2 LEU B 15 1.472 1.724 4.457 1.00 0.00 C ATOM 0 H LEU B 15 -0.439 -0.981 2.204 1.00 0.00 H new ATOM 0 HA LEU B 15 0.457 0.677 0.069 1.00 0.00 H new ATOM 0 HB2 LEU B 15 0.675 2.244 1.721 1.00 0.00 H new ATOM 0 HB3 LEU B 15 -0.242 1.076 2.651 1.00 0.00 H new ATOM 0 HG LEU B 15 2.105 0.049 3.257 1.00 0.00 H new ATOM 0 HD11 LEU B 15 3.920 1.742 3.259 1.00 0.00 H new ATOM 0 HD12 LEU B 15 3.374 1.394 1.602 1.00 0.00 H new ATOM 0 HD13 LEU B 15 2.852 2.888 2.415 1.00 0.00 H new ATOM 0 HD21 LEU B 15 2.301 1.632 5.159 1.00 0.00 H new ATOM 0 HD22 LEU B 15 1.233 2.778 4.314 1.00 0.00 H new ATOM 0 HD23 LEU B 15 0.600 1.205 4.855 1.00 0.00 H new ATOM 543 N TYR B 16 2.764 -1.145 1.501 1.00 0.00 N ATOM 544 CA TYR B 16 4.167 -1.586 1.315 1.00 0.00 C ATOM 545 C TYR B 16 4.276 -2.265 -0.048 1.00 0.00 C ATOM 546 O TYR B 16 5.135 -1.954 -0.848 1.00 0.00 O ATOM 547 CB TYR B 16 4.544 -2.577 2.419 1.00 0.00 C ATOM 548 CG TYR B 16 5.925 -3.128 2.157 1.00 0.00 C ATOM 549 CD1 TYR B 16 6.086 -4.248 1.331 1.00 0.00 C ATOM 550 CD2 TYR B 16 7.043 -2.522 2.741 1.00 0.00 C ATOM 551 CE1 TYR B 16 7.367 -4.760 1.090 1.00 0.00 C ATOM 552 CE2 TYR B 16 8.324 -3.035 2.500 1.00 0.00 C ATOM 553 CZ TYR B 16 8.485 -4.154 1.675 1.00 0.00 C ATOM 554 OH TYR B 16 9.747 -4.660 1.437 1.00 0.00 O ATOM 0 H TYR B 16 2.240 -1.641 2.222 1.00 0.00 H new ATOM 0 HA TYR B 16 4.843 -0.732 1.365 1.00 0.00 H new ATOM 0 HB2 TYR B 16 4.517 -2.082 3.390 1.00 0.00 H new ATOM 0 HB3 TYR B 16 3.818 -3.390 2.455 1.00 0.00 H new ATOM 0 HD1 TYR B 16 5.223 -4.716 0.881 1.00 0.00 H new ATOM 0 HD2 TYR B 16 6.918 -1.659 3.378 1.00 0.00 H new ATOM 0 HE1 TYR B 16 7.492 -5.623 0.453 1.00 0.00 H new ATOM 0 HE2 TYR B 16 9.187 -2.567 2.951 1.00 0.00 H new ATOM 0 HH TYR B 16 10.411 -4.122 1.917 1.00 0.00 H new ATOM 564 N LEU B 17 3.402 -3.193 -0.313 1.00 0.00 N ATOM 565 CA LEU B 17 3.432 -3.906 -1.619 1.00 0.00 C ATOM 566 C LEU B 17 3.005 -2.979 -2.761 1.00 0.00 C ATOM 567 O LEU B 17 3.575 -3.008 -3.834 1.00 0.00 O ATOM 568 CB LEU B 17 2.497 -5.116 -1.565 1.00 0.00 C ATOM 569 CG LEU B 17 3.191 -6.324 -2.194 1.00 0.00 C ATOM 570 CD1 LEU B 17 4.388 -6.731 -1.333 1.00 0.00 C ATOM 571 CD2 LEU B 17 2.205 -7.491 -2.280 1.00 0.00 C ATOM 0 H LEU B 17 2.663 -3.491 0.324 1.00 0.00 H new ATOM 0 HA LEU B 17 4.454 -4.236 -1.807 1.00 0.00 H new ATOM 0 HB2 LEU B 17 2.227 -5.335 -0.532 1.00 0.00 H new ATOM 0 HB3 LEU B 17 1.571 -4.898 -2.097 1.00 0.00 H new ATOM 0 HG LEU B 17 3.535 -6.064 -3.195 1.00 0.00 H new ATOM 0 HD11 LEU B 17 4.883 -7.592 -1.782 1.00 0.00 H new ATOM 0 HD12 LEU B 17 5.091 -5.900 -1.271 1.00 0.00 H new ATOM 0 HD13 LEU B 17 4.044 -6.991 -0.332 1.00 0.00 H new ATOM 0 HD21 LEU B 17 2.699 -8.353 -2.729 1.00 0.00 H new ATOM 0 HD22 LEU B 17 1.860 -7.751 -1.279 1.00 0.00 H new ATOM 0 HD23 LEU B 17 1.352 -7.202 -2.894 1.00 0.00 H new ATOM 583 N VAL B 18 2.002 -2.170 -2.557 1.00 0.00 N ATOM 584 CA VAL B 18 1.553 -1.271 -3.660 1.00 0.00 C ATOM 585 C VAL B 18 2.733 -0.413 -4.114 1.00 0.00 C ATOM 586 O VAL B 18 3.015 -0.308 -5.291 1.00 0.00 O ATOM 587 CB VAL B 18 0.411 -0.360 -3.190 1.00 0.00 C ATOM 588 CG1 VAL B 18 -0.715 -1.191 -2.575 1.00 0.00 C ATOM 589 CG2 VAL B 18 0.940 0.626 -2.159 1.00 0.00 C ATOM 0 H VAL B 18 1.478 -2.092 -1.685 1.00 0.00 H new ATOM 0 HA VAL B 18 1.190 -1.881 -4.487 1.00 0.00 H new ATOM 0 HB VAL B 18 0.017 0.183 -4.049 1.00 0.00 H new ATOM 0 HG11 VAL B 18 -1.517 -0.530 -2.247 1.00 0.00 H new ATOM 0 HG12 VAL B 18 -1.101 -1.888 -3.319 1.00 0.00 H new ATOM 0 HG13 VAL B 18 -0.331 -1.748 -1.720 1.00 0.00 H new ATOM 0 HG21 VAL B 18 0.129 1.273 -1.825 1.00 0.00 H new ATOM 0 HG22 VAL B 18 1.343 0.080 -1.306 1.00 0.00 H new ATOM 0 HG23 VAL B 18 1.728 1.233 -2.606 1.00 0.00 H new ATOM 599 N CYS B 19 3.431 0.200 -3.197 1.00 0.00 N ATOM 600 CA CYS B 19 4.593 1.042 -3.606 1.00 0.00 C ATOM 601 C CYS B 19 5.473 1.353 -2.395 1.00 0.00 C ATOM 602 O CYS B 19 6.255 2.281 -2.417 1.00 0.00 O ATOM 603 CB CYS B 19 4.081 2.355 -4.203 1.00 0.00 C ATOM 604 SG CYS B 19 5.269 2.975 -5.420 1.00 0.00 S ATOM 0 H CYS B 19 3.251 0.156 -2.194 1.00 0.00 H new ATOM 0 HA CYS B 19 5.181 0.498 -4.345 1.00 0.00 H new ATOM 0 HB2 CYS B 19 3.111 2.198 -4.675 1.00 0.00 H new ATOM 0 HB3 CYS B 19 3.936 3.093 -3.414 1.00 0.00 H new ATOM 609 N GLY B 20 5.367 0.595 -1.340 1.00 0.00 N ATOM 610 CA GLY B 20 6.214 0.890 -0.150 1.00 0.00 C ATOM 611 C GLY B 20 7.424 -0.044 -0.132 1.00 0.00 C ATOM 612 O GLY B 20 8.377 0.173 0.589 1.00 0.00 O ATOM 0 H GLY B 20 4.741 -0.205 -1.249 1.00 0.00 H new ATOM 0 HA2 GLY B 20 6.545 1.928 -0.176 1.00 0.00 H new ATOM 0 HA3 GLY B 20 5.632 0.764 0.763 1.00 0.00 H new ATOM 616 N GLU B 21 7.399 -1.081 -0.923 1.00 0.00 N ATOM 617 CA GLU B 21 8.553 -2.021 -0.950 1.00 0.00 C ATOM 618 C GLU B 21 9.837 -1.230 -1.208 1.00 0.00 C ATOM 619 O GLU B 21 10.824 -1.385 -0.515 1.00 0.00 O ATOM 620 CB GLU B 21 8.351 -3.046 -2.068 1.00 0.00 C ATOM 621 CG GLU B 21 9.368 -4.179 -1.912 1.00 0.00 C ATOM 622 CD GLU B 21 8.837 -5.440 -2.596 1.00 0.00 C ATOM 623 OE1 GLU B 21 7.920 -5.318 -3.390 1.00 0.00 O ATOM 624 OE2 GLU B 21 9.357 -6.507 -2.312 1.00 0.00 O ATOM 0 H GLU B 21 6.630 -1.317 -1.551 1.00 0.00 H new ATOM 0 HA GLU B 21 8.627 -2.540 0.006 1.00 0.00 H new ATOM 0 HB2 GLU B 21 7.337 -3.445 -2.031 1.00 0.00 H new ATOM 0 HB3 GLU B 21 8.470 -2.568 -3.040 1.00 0.00 H new ATOM 0 HG2 GLU B 21 10.322 -3.888 -2.352 1.00 0.00 H new ATOM 0 HG3 GLU B 21 9.550 -4.375 -0.855 1.00 0.00 H new ATOM 631 N ARG B 22 9.830 -0.383 -2.199 1.00 0.00 N ATOM 632 CA ARG B 22 11.041 0.419 -2.505 1.00 0.00 C ATOM 633 C ARG B 22 10.990 1.735 -1.727 1.00 0.00 C ATOM 634 O ARG B 22 12.008 2.313 -1.399 1.00 0.00 O ATOM 635 CB ARG B 22 11.091 0.713 -4.006 1.00 0.00 C ATOM 636 CG ARG B 22 12.383 1.463 -4.337 1.00 0.00 C ATOM 637 CD ARG B 22 12.705 1.293 -5.823 1.00 0.00 C ATOM 638 NE ARG B 22 12.223 2.485 -6.576 1.00 0.00 N ATOM 639 CZ ARG B 22 11.295 2.352 -7.484 1.00 0.00 C ATOM 640 NH1 ARG B 22 10.290 1.546 -7.276 1.00 0.00 N ATOM 641 NH2 ARG B 22 11.373 3.025 -8.599 1.00 0.00 N ATOM 0 H ARG B 22 9.032 -0.213 -2.812 1.00 0.00 H new ATOM 0 HA ARG B 22 11.931 -0.139 -2.215 1.00 0.00 H new ATOM 0 HB2 ARG B 22 11.043 -0.218 -4.571 1.00 0.00 H new ATOM 0 HB3 ARG B 22 10.227 1.309 -4.300 1.00 0.00 H new ATOM 0 HG2 ARG B 22 12.274 2.520 -4.096 1.00 0.00 H new ATOM 0 HG3 ARG B 22 13.204 1.081 -3.730 1.00 0.00 H new ATOM 0 HD2 ARG B 22 13.779 1.172 -5.962 1.00 0.00 H new ATOM 0 HD3 ARG B 22 12.230 0.390 -6.208 1.00 0.00 H new ATOM 0 HE ARG B 22 12.618 3.405 -6.382 1.00 0.00 H new ATOM 0 HH11 ARG B 22 10.230 1.020 -6.404 1.00 0.00 H new ATOM 0 HH12 ARG B 22 9.565 1.442 -7.985 1.00 0.00 H new ATOM 0 HH21 ARG B 22 12.159 3.655 -8.761 1.00 0.00 H new ATOM 0 HH22 ARG B 22 10.648 2.921 -9.309 1.00 0.00 H new ATOM 655 N GLY B 23 9.813 2.215 -1.432 1.00 0.00 N ATOM 656 CA GLY B 23 9.697 3.495 -0.678 1.00 0.00 C ATOM 657 C GLY B 23 10.082 3.269 0.785 1.00 0.00 C ATOM 658 O GLY B 23 10.669 4.122 1.420 1.00 0.00 O ATOM 0 H GLY B 23 8.927 1.776 -1.681 1.00 0.00 H new ATOM 0 HA2 GLY B 23 10.346 4.250 -1.122 1.00 0.00 H new ATOM 0 HA3 GLY B 23 8.677 3.874 -0.741 1.00 0.00 H new ATOM 662 N PHE B 24 9.758 2.127 1.326 1.00 0.00 N ATOM 663 CA PHE B 24 10.107 1.852 2.748 1.00 0.00 C ATOM 664 C PHE B 24 11.494 1.208 2.818 1.00 0.00 C ATOM 665 O PHE B 24 12.413 1.753 3.397 1.00 0.00 O ATOM 666 CB PHE B 24 9.071 0.903 3.356 1.00 0.00 C ATOM 667 CG PHE B 24 7.823 1.679 3.708 1.00 0.00 C ATOM 668 CD1 PHE B 24 7.108 2.349 2.707 1.00 0.00 C ATOM 669 CD2 PHE B 24 7.381 1.728 5.035 1.00 0.00 C ATOM 670 CE1 PHE B 24 5.952 3.068 3.034 1.00 0.00 C ATOM 671 CE2 PHE B 24 6.225 2.447 5.362 1.00 0.00 C ATOM 672 CZ PHE B 24 5.511 3.117 4.362 1.00 0.00 C ATOM 0 H PHE B 24 9.267 1.373 0.845 1.00 0.00 H new ATOM 0 HA PHE B 24 10.112 2.788 3.307 1.00 0.00 H new ATOM 0 HB2 PHE B 24 8.831 0.108 2.649 1.00 0.00 H new ATOM 0 HB3 PHE B 24 9.478 0.425 4.247 1.00 0.00 H new ATOM 0 HD1 PHE B 24 7.449 2.311 1.683 1.00 0.00 H new ATOM 0 HD2 PHE B 24 7.932 1.211 5.807 1.00 0.00 H new ATOM 0 HE1 PHE B 24 5.401 3.585 2.262 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.884 2.485 6.386 1.00 0.00 H new ATOM 0 HZ PHE B 24 4.620 3.672 4.615 1.00 0.00 H new