USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 292 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= 0.603 K(o=0.6,f=0) 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= 0.098 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= -0.0761 X(o=-0.076,f=-0.076) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.4) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc= 0.0896 X(o=0.09,f=0) USER MOD Single : B 5 HIS : no HE2:sc= 0.886 K(o=0.89,f=-2.9!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= -0.0433 X(o=-0.043,f=-0.043) USER MOD Single : B 16 TYR OH : rot 12:sc= 1.19 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 10.293 -5.753 2.616 1.00 0.00 N ATOM 11 CA ILE A 2 10.826 -6.898 1.838 1.00 0.00 C ATOM 12 C ILE A 2 11.386 -6.541 0.449 1.00 0.00 C ATOM 13 O ILE A 2 12.554 -6.809 0.158 1.00 0.00 O ATOM 14 CB ILE A 2 9.754 -8.019 1.752 1.00 0.00 C ATOM 15 CG1 ILE A 2 10.233 -9.156 0.818 1.00 0.00 C ATOM 16 CG2 ILE A 2 8.345 -7.538 1.337 1.00 0.00 C ATOM 17 CD1 ILE A 2 9.284 -10.350 0.707 1.00 0.00 C ATOM 0 HA ILE A 2 11.696 -7.256 2.388 1.00 0.00 H new ATOM 0 HB ILE A 2 9.644 -8.391 2.771 1.00 0.00 H new ATOM 0 HG12 ILE A 2 10.391 -8.744 -0.179 1.00 0.00 H new ATOM 0 HG13 ILE A 2 11.200 -9.513 1.172 1.00 0.00 H new ATOM 0 HG21 ILE A 2 7.665 -8.389 1.304 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.981 -6.810 2.062 1.00 0.00 H new ATOM 0 HG23 ILE A 2 8.394 -7.075 0.352 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.709 -11.091 0.030 1.00 0.00 H new ATOM 0 HD12 ILE A 2 9.144 -10.796 1.692 1.00 0.00 H new ATOM 0 HD13 ILE A 2 8.322 -10.015 0.320 1.00 0.00 H new ATOM 29 N VAL A 3 10.560 -5.927 -0.403 1.00 0.00 N ATOM 30 CA VAL A 3 10.883 -5.631 -1.816 1.00 0.00 C ATOM 31 C VAL A 3 12.010 -4.619 -2.010 1.00 0.00 C ATOM 32 O VAL A 3 12.556 -4.519 -3.107 1.00 0.00 O ATOM 33 CB VAL A 3 9.652 -5.206 -2.637 1.00 0.00 C ATOM 34 CG1 VAL A 3 8.731 -6.400 -2.889 1.00 0.00 C ATOM 35 CG2 VAL A 3 8.863 -4.061 -1.984 1.00 0.00 C ATOM 0 H VAL A 3 9.628 -5.613 -0.132 1.00 0.00 H new ATOM 0 HA VAL A 3 11.245 -6.586 -2.197 1.00 0.00 H new ATOM 0 HB VAL A 3 10.031 -4.832 -3.588 1.00 0.00 H new ATOM 0 HG11 VAL A 3 7.868 -6.077 -3.471 1.00 0.00 H new ATOM 0 HG12 VAL A 3 9.273 -7.168 -3.440 1.00 0.00 H new ATOM 0 HG13 VAL A 3 8.394 -6.807 -1.936 1.00 0.00 H new ATOM 0 HG21 VAL A 3 8.007 -3.806 -2.609 1.00 0.00 H new ATOM 0 HG22 VAL A 3 8.513 -4.375 -1.001 1.00 0.00 H new ATOM 0 HG23 VAL A 3 9.508 -3.189 -1.878 1.00 0.00 H new ATOM 45 N GLU A 4 12.389 -3.886 -0.961 1.00 0.00 N ATOM 46 CA GLU A 4 13.589 -3.048 -0.944 1.00 0.00 C ATOM 47 C GLU A 4 14.723 -3.688 -0.138 1.00 0.00 C ATOM 48 O GLU A 4 15.873 -3.613 -0.561 1.00 0.00 O ATOM 49 CB GLU A 4 13.217 -1.650 -0.428 1.00 0.00 C ATOM 50 CG GLU A 4 14.357 -0.639 -0.595 1.00 0.00 C ATOM 51 CD GLU A 4 13.830 0.800 -0.465 1.00 0.00 C ATOM 52 OE1 GLU A 4 13.362 1.356 -1.491 1.00 0.00 O ATOM 53 OE2 GLU A 4 13.876 1.373 0.649 1.00 0.00 O ATOM 0 H GLU A 4 11.863 -3.858 -0.087 1.00 0.00 H new ATOM 0 HA GLU A 4 13.973 -2.952 -1.960 1.00 0.00 H new ATOM 0 HB2 GLU A 4 12.337 -1.292 -0.962 1.00 0.00 H new ATOM 0 HB3 GLU A 4 12.946 -1.716 0.626 1.00 0.00 H new ATOM 0 HG2 GLU A 4 15.124 -0.820 0.158 1.00 0.00 H new ATOM 0 HG3 GLU A 4 14.829 -0.772 -1.569 1.00 0.00 H new ATOM 60 N GLN A 5 14.427 -4.389 0.960 1.00 0.00 N ATOM 61 CA GLN A 5 15.420 -4.993 1.859 1.00 0.00 C ATOM 62 C GLN A 5 16.336 -6.024 1.166 1.00 0.00 C ATOM 63 O GLN A 5 17.516 -6.113 1.507 1.00 0.00 O ATOM 64 CB GLN A 5 14.663 -5.618 3.051 1.00 0.00 C ATOM 65 CG GLN A 5 15.546 -6.288 4.120 1.00 0.00 C ATOM 66 CD GLN A 5 16.531 -5.330 4.784 1.00 0.00 C ATOM 67 OE1 GLN A 5 16.258 -4.721 5.811 1.00 0.00 O ATOM 68 NE2 GLN A 5 17.709 -5.140 4.226 1.00 0.00 N ATOM 0 H GLN A 5 13.466 -4.558 1.258 1.00 0.00 H new ATOM 0 HA GLN A 5 16.097 -4.210 2.201 1.00 0.00 H new ATOM 0 HB2 GLN A 5 14.070 -4.839 3.531 1.00 0.00 H new ATOM 0 HB3 GLN A 5 13.963 -6.360 2.666 1.00 0.00 H new ATOM 0 HG2 GLN A 5 14.906 -6.727 4.886 1.00 0.00 H new ATOM 0 HG3 GLN A 5 16.101 -7.106 3.661 1.00 0.00 H new ATOM 0 HE21 GLN A 5 17.954 -5.638 3.370 1.00 0.00 H new ATOM 0 HE22 GLN A 5 18.376 -4.495 4.649 1.00 0.00 H new ATOM 77 N CYS A 6 15.810 -6.769 0.188 1.00 0.00 N ATOM 78 CA CYS A 6 16.553 -7.746 -0.623 1.00 0.00 C ATOM 79 C CYS A 6 17.030 -7.175 -1.982 1.00 0.00 C ATOM 80 O CYS A 6 17.889 -7.762 -2.644 1.00 0.00 O ATOM 81 CB CYS A 6 15.643 -8.981 -0.729 1.00 0.00 C ATOM 82 SG CYS A 6 16.197 -10.446 -1.656 1.00 0.00 S ATOM 0 H CYS A 6 14.825 -6.709 -0.071 1.00 0.00 H new ATOM 0 HA CYS A 6 17.496 -8.020 -0.151 1.00 0.00 H new ATOM 0 HB2 CYS A 6 15.419 -9.306 0.287 1.00 0.00 H new ATOM 0 HB3 CYS A 6 14.703 -8.653 -1.173 1.00 0.00 H new ATOM 87 N CYS A 7 16.516 -6.006 -2.389 1.00 0.00 N ATOM 88 CA CYS A 7 16.894 -5.325 -3.635 1.00 0.00 C ATOM 89 C CYS A 7 18.034 -4.299 -3.450 1.00 0.00 C ATOM 90 O CYS A 7 18.965 -4.255 -4.259 1.00 0.00 O ATOM 91 CB CYS A 7 15.621 -4.728 -4.258 1.00 0.00 C ATOM 92 SG CYS A 7 15.858 -3.885 -5.844 1.00 0.00 S ATOM 0 H CYS A 7 15.813 -5.498 -1.852 1.00 0.00 H new ATOM 0 HA CYS A 7 17.321 -6.050 -4.328 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.894 -5.528 -4.396 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.187 -4.021 -3.551 1.00 0.00 H new ATOM 97 N THR A 8 18.011 -3.506 -2.369 1.00 0.00 N ATOM 98 CA THR A 8 19.017 -2.463 -2.062 1.00 0.00 C ATOM 99 C THR A 8 20.181 -2.958 -1.189 1.00 0.00 C ATOM 100 O THR A 8 21.252 -2.343 -1.172 1.00 0.00 O ATOM 101 CB THR A 8 18.332 -1.219 -1.460 1.00 0.00 C ATOM 102 OG1 THR A 8 19.049 -0.055 -1.821 1.00 0.00 O ATOM 103 CG2 THR A 8 18.200 -1.225 0.067 1.00 0.00 C ATOM 0 H THR A 8 17.277 -3.569 -1.663 1.00 0.00 H new ATOM 0 HA THR A 8 19.479 -2.186 -3.010 1.00 0.00 H new ATOM 0 HB THR A 8 17.322 -1.234 -1.869 1.00 0.00 H new ATOM 0 HG1 THR A 8 18.609 0.732 -1.438 1.00 0.00 H new ATOM 0 HG21 THR A 8 17.706 -0.310 0.393 1.00 0.00 H new ATOM 0 HG22 THR A 8 17.609 -2.087 0.378 1.00 0.00 H new ATOM 0 HG23 THR A 8 19.191 -1.283 0.518 1.00 0.00 H new ATOM 111 N SER A 9 19.994 -4.099 -0.512 1.00 0.00 N ATOM 112 CA SER A 9 20.982 -4.784 0.343 1.00 0.00 C ATOM 113 C SER A 9 20.947 -6.304 0.120 1.00 0.00 C ATOM 114 O SER A 9 20.004 -6.829 -0.475 1.00 0.00 O ATOM 115 CB SER A 9 20.718 -4.473 1.826 1.00 0.00 C ATOM 116 OG SER A 9 20.848 -3.085 2.086 1.00 0.00 O ATOM 0 H SER A 9 19.105 -4.598 -0.545 1.00 0.00 H new ATOM 0 HA SER A 9 21.970 -4.415 0.069 1.00 0.00 H new ATOM 0 HB2 SER A 9 19.716 -4.805 2.098 1.00 0.00 H new ATOM 0 HB3 SER A 9 21.418 -5.030 2.448 1.00 0.00 H new ATOM 0 HG SER A 9 20.674 -2.912 3.035 1.00 0.00 H new ATOM 122 N ILE A 10 21.973 -7.021 0.599 1.00 0.00 N ATOM 123 CA ILE A 10 22.096 -8.474 0.398 1.00 0.00 C ATOM 124 C ILE A 10 21.000 -9.286 1.112 1.00 0.00 C ATOM 125 O ILE A 10 20.506 -8.898 2.177 1.00 0.00 O ATOM 126 CB ILE A 10 23.506 -9.000 0.761 1.00 0.00 C ATOM 127 CG1 ILE A 10 23.901 -8.708 2.228 1.00 0.00 C ATOM 128 CG2 ILE A 10 24.533 -8.444 -0.240 1.00 0.00 C ATOM 129 CD1 ILE A 10 25.196 -9.408 2.664 1.00 0.00 C ATOM 0 H ILE A 10 22.739 -6.613 1.135 1.00 0.00 H new ATOM 0 HA ILE A 10 21.948 -8.628 -0.671 1.00 0.00 H new ATOM 0 HB ILE A 10 23.491 -10.087 0.684 1.00 0.00 H new ATOM 0 HG12 ILE A 10 24.018 -7.632 2.357 1.00 0.00 H new ATOM 0 HG13 ILE A 10 23.089 -9.022 2.884 1.00 0.00 H new ATOM 0 HG21 ILE A 10 25.526 -8.814 0.015 1.00 0.00 H new ATOM 0 HG22 ILE A 10 24.272 -8.769 -1.247 1.00 0.00 H new ATOM 0 HG23 ILE A 10 24.529 -7.355 -0.198 1.00 0.00 H new ATOM 0 HD11 ILE A 10 25.412 -9.159 3.703 1.00 0.00 H new ATOM 0 HD12 ILE A 10 25.077 -10.487 2.567 1.00 0.00 H new ATOM 0 HD13 ILE A 10 26.020 -9.076 2.032 1.00 0.00 H new ATOM 141 N CYS A 11 20.643 -10.441 0.538 1.00 0.00 N ATOM 142 CA CYS A 11 19.635 -11.362 1.066 1.00 0.00 C ATOM 143 C CYS A 11 19.962 -12.849 0.813 1.00 0.00 C ATOM 144 O CYS A 11 20.677 -13.221 -0.125 1.00 0.00 O ATOM 145 CB CYS A 11 18.250 -10.996 0.514 1.00 0.00 C ATOM 146 SG CYS A 11 18.184 -10.684 -1.272 1.00 0.00 S ATOM 0 H CYS A 11 21.061 -10.768 -0.333 1.00 0.00 H new ATOM 0 HA CYS A 11 19.637 -11.244 2.150 1.00 0.00 H new ATOM 0 HB2 CYS A 11 17.558 -11.804 0.751 1.00 0.00 H new ATOM 0 HB3 CYS A 11 17.893 -10.108 1.035 1.00 0.00 H new ATOM 151 N SER A 12 19.407 -13.703 1.678 1.00 0.00 N ATOM 152 CA SER A 12 19.641 -15.149 1.764 1.00 0.00 C ATOM 153 C SER A 12 18.334 -15.928 1.928 1.00 0.00 C ATOM 154 O SER A 12 17.284 -15.346 2.212 1.00 0.00 O ATOM 155 CB SER A 12 20.554 -15.431 2.967 1.00 0.00 C ATOM 156 OG SER A 12 19.842 -15.228 4.180 1.00 0.00 O ATOM 0 H SER A 12 18.741 -13.384 2.381 1.00 0.00 H new ATOM 0 HA SER A 12 20.109 -15.476 0.836 1.00 0.00 H new ATOM 0 HB2 SER A 12 20.923 -16.455 2.920 1.00 0.00 H new ATOM 0 HB3 SER A 12 21.425 -14.776 2.934 1.00 0.00 H new ATOM 0 HG SER A 12 20.432 -15.412 4.940 1.00 0.00 H new ATOM 162 N LEU A 13 18.395 -17.261 1.835 1.00 0.00 N ATOM 163 CA LEU A 13 17.268 -18.132 2.187 1.00 0.00 C ATOM 164 C LEU A 13 16.778 -17.916 3.631 1.00 0.00 C ATOM 165 O LEU A 13 15.577 -17.957 3.876 1.00 0.00 O ATOM 166 CB LEU A 13 17.612 -19.606 1.892 1.00 0.00 C ATOM 167 CG LEU A 13 18.612 -20.328 2.820 1.00 0.00 C ATOM 168 CD1 LEU A 13 18.669 -21.810 2.438 1.00 0.00 C ATOM 169 CD2 LEU A 13 20.039 -19.780 2.725 1.00 0.00 C ATOM 0 H LEU A 13 19.222 -17.764 1.515 1.00 0.00 H new ATOM 0 HA LEU A 13 16.426 -17.854 1.553 1.00 0.00 H new ATOM 0 HB2 LEU A 13 16.681 -20.172 1.903 1.00 0.00 H new ATOM 0 HB3 LEU A 13 18.005 -19.658 0.877 1.00 0.00 H new ATOM 0 HG LEU A 13 18.254 -20.170 3.837 1.00 0.00 H new ATOM 0 HD11 LEU A 13 19.374 -22.327 3.089 1.00 0.00 H new ATOM 0 HD12 LEU A 13 17.679 -22.253 2.550 1.00 0.00 H new ATOM 0 HD13 LEU A 13 18.995 -21.906 1.402 1.00 0.00 H new ATOM 0 HD21 LEU A 13 20.687 -20.334 3.404 1.00 0.00 H new ATOM 0 HD22 LEU A 13 20.404 -19.890 1.704 1.00 0.00 H new ATOM 0 HD23 LEU A 13 20.043 -18.725 3.000 1.00 0.00 H new ATOM 181 N TYR A 14 17.685 -17.606 4.562 1.00 0.00 N ATOM 182 CA TYR A 14 17.354 -17.368 5.968 1.00 0.00 C ATOM 183 C TYR A 14 16.604 -16.037 6.172 1.00 0.00 C ATOM 184 O TYR A 14 15.724 -15.951 7.032 1.00 0.00 O ATOM 185 CB TYR A 14 18.643 -17.421 6.805 1.00 0.00 C ATOM 186 CG TYR A 14 19.535 -18.625 6.534 1.00 0.00 C ATOM 187 CD1 TYR A 14 19.010 -19.932 6.603 1.00 0.00 C ATOM 188 CD2 TYR A 14 20.895 -18.442 6.210 1.00 0.00 C ATOM 189 CE1 TYR A 14 19.838 -21.047 6.357 1.00 0.00 C ATOM 190 CE2 TYR A 14 21.727 -19.549 5.963 1.00 0.00 C ATOM 191 CZ TYR A 14 21.202 -20.858 6.042 1.00 0.00 C ATOM 192 OH TYR A 14 21.995 -21.941 5.801 1.00 0.00 O ATOM 0 H TYR A 14 18.680 -17.513 4.357 1.00 0.00 H new ATOM 0 HA TYR A 14 16.674 -18.152 6.302 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.217 -16.513 6.619 1.00 0.00 H new ATOM 0 HB3 TYR A 14 18.373 -17.417 7.861 1.00 0.00 H new ATOM 0 HD1 TYR A 14 17.968 -20.080 6.846 1.00 0.00 H new ATOM 0 HD2 TYR A 14 21.301 -17.443 6.151 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.429 -22.045 6.409 1.00 0.00 H new ATOM 0 HE2 TYR A 14 22.767 -19.398 5.713 1.00 0.00 H new ATOM 0 HH TYR A 14 22.906 -21.641 5.598 1.00 0.00 H new ATOM 202 N GLN A 15 16.897 -15.026 5.345 1.00 0.00 N ATOM 203 CA GLN A 15 16.123 -13.781 5.280 1.00 0.00 C ATOM 204 C GLN A 15 14.777 -13.985 4.568 1.00 0.00 C ATOM 205 O GLN A 15 13.775 -13.417 5.001 1.00 0.00 O ATOM 206 CB GLN A 15 16.945 -12.677 4.588 1.00 0.00 C ATOM 207 CG GLN A 15 18.210 -12.263 5.363 1.00 0.00 C ATOM 208 CD GLN A 15 17.898 -11.652 6.729 1.00 0.00 C ATOM 209 OE1 GLN A 15 17.994 -12.291 7.769 1.00 0.00 O ATOM 210 NE2 GLN A 15 17.501 -10.396 6.788 1.00 0.00 N ATOM 0 H GLN A 15 17.684 -15.050 4.697 1.00 0.00 H new ATOM 0 HA GLN A 15 15.905 -13.470 6.302 1.00 0.00 H new ATOM 0 HB2 GLN A 15 17.235 -13.022 3.596 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.313 -11.800 4.449 1.00 0.00 H new ATOM 0 HG2 GLN A 15 18.849 -13.136 5.498 1.00 0.00 H new ATOM 0 HG3 GLN A 15 18.774 -11.544 4.769 1.00 0.00 H new ATOM 0 HE21 GLN A 15 17.415 -9.848 5.932 1.00 0.00 H new ATOM 0 HE22 GLN A 15 17.280 -9.973 7.689 1.00 0.00 H new ATOM 219 N LEU A 16 14.719 -14.813 3.522 1.00 0.00 N ATOM 220 CA LEU A 16 13.493 -15.094 2.765 1.00 0.00 C ATOM 221 C LEU A 16 12.464 -15.891 3.592 1.00 0.00 C ATOM 222 O LEU A 16 11.295 -15.516 3.635 1.00 0.00 O ATOM 223 CB LEU A 16 13.862 -15.797 1.445 1.00 0.00 C ATOM 224 CG LEU A 16 14.528 -14.870 0.404 1.00 0.00 C ATOM 225 CD1 LEU A 16 15.151 -15.702 -0.715 1.00 0.00 C ATOM 226 CD2 LEU A 16 13.535 -13.907 -0.247 1.00 0.00 C ATOM 0 H LEU A 16 15.534 -15.316 3.171 1.00 0.00 H new ATOM 0 HA LEU A 16 13.001 -14.150 2.530 1.00 0.00 H new ATOM 0 HB2 LEU A 16 14.536 -16.625 1.663 1.00 0.00 H new ATOM 0 HB3 LEU A 16 12.960 -16.226 1.009 1.00 0.00 H new ATOM 0 HG LEU A 16 15.279 -14.295 0.945 1.00 0.00 H new ATOM 0 HD11 LEU A 16 15.618 -15.040 -1.444 1.00 0.00 H new ATOM 0 HD12 LEU A 16 15.904 -16.369 -0.296 1.00 0.00 H new ATOM 0 HD13 LEU A 16 14.376 -16.292 -1.205 1.00 0.00 H new ATOM 0 HD21 LEU A 16 14.057 -13.280 -0.970 1.00 0.00 H new ATOM 0 HD22 LEU A 16 12.757 -14.476 -0.756 1.00 0.00 H new ATOM 0 HD23 LEU A 16 13.082 -13.278 0.519 1.00 0.00 H new ATOM 238 N GLU A 17 12.883 -16.923 4.333 1.00 0.00 N ATOM 239 CA GLU A 17 11.988 -17.722 5.191 1.00 0.00 C ATOM 240 C GLU A 17 11.247 -16.897 6.263 1.00 0.00 C ATOM 241 O GLU A 17 10.181 -17.308 6.725 1.00 0.00 O ATOM 242 CB GLU A 17 12.766 -18.860 5.873 1.00 0.00 C ATOM 243 CG GLU A 17 13.073 -20.023 4.924 1.00 0.00 C ATOM 244 CD GLU A 17 13.742 -21.183 5.687 1.00 0.00 C ATOM 245 OE1 GLU A 17 14.981 -21.161 5.874 1.00 0.00 O ATOM 246 OE2 GLU A 17 13.029 -22.125 6.116 1.00 0.00 O ATOM 0 H GLU A 17 13.855 -17.232 4.358 1.00 0.00 H new ATOM 0 HA GLU A 17 11.228 -18.127 4.522 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.701 -18.466 6.272 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.189 -19.231 6.720 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.152 -20.371 4.457 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.728 -19.682 4.122 1.00 0.00 H new ATOM 253 N ASN A 18 11.758 -15.716 6.628 1.00 0.00 N ATOM 254 CA ASN A 18 11.123 -14.802 7.579 1.00 0.00 C ATOM 255 C ASN A 18 9.777 -14.237 7.067 1.00 0.00 C ATOM 256 O ASN A 18 8.922 -13.860 7.873 1.00 0.00 O ATOM 257 CB ASN A 18 12.123 -13.673 7.885 1.00 0.00 C ATOM 258 CG ASN A 18 11.738 -12.818 9.086 1.00 0.00 C ATOM 259 OD1 ASN A 18 11.163 -13.275 10.065 1.00 0.00 O ATOM 260 ND2 ASN A 18 12.080 -11.549 9.059 1.00 0.00 N ATOM 0 H ASN A 18 12.642 -15.363 6.262 1.00 0.00 H new ATOM 0 HA ASN A 18 10.875 -15.353 8.486 1.00 0.00 H new ATOM 0 HB2 ASN A 18 13.106 -14.109 8.062 1.00 0.00 H new ATOM 0 HB3 ASN A 18 12.212 -13.032 7.008 1.00 0.00 H new ATOM 0 HD21 ASN A 18 11.866 -10.946 9.854 1.00 0.00 H new ATOM 0 HD22 ASN A 18 12.559 -11.167 8.244 1.00 0.00 H new ATOM 267 N TYR A 19 9.562 -14.188 5.741 1.00 0.00 N ATOM 268 CA TYR A 19 8.320 -13.684 5.129 1.00 0.00 C ATOM 269 C TYR A 19 7.226 -14.762 4.956 1.00 0.00 C ATOM 270 O TYR A 19 6.068 -14.432 4.675 1.00 0.00 O ATOM 271 CB TYR A 19 8.641 -13.024 3.783 1.00 0.00 C ATOM 272 CG TYR A 19 9.822 -12.066 3.787 1.00 0.00 C ATOM 273 CD1 TYR A 19 9.806 -10.914 4.598 1.00 0.00 C ATOM 274 CD2 TYR A 19 10.924 -12.317 2.944 1.00 0.00 C ATOM 275 CE1 TYR A 19 10.896 -10.022 4.575 1.00 0.00 C ATOM 276 CE2 TYR A 19 12.022 -11.435 2.934 1.00 0.00 C ATOM 277 CZ TYR A 19 12.014 -10.288 3.755 1.00 0.00 C ATOM 278 OH TYR A 19 13.070 -9.431 3.735 1.00 0.00 O ATOM 0 H TYR A 19 10.252 -14.500 5.057 1.00 0.00 H new ATOM 0 HA TYR A 19 7.905 -12.951 5.821 1.00 0.00 H new ATOM 0 HB2 TYR A 19 8.834 -13.808 3.051 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.758 -12.482 3.444 1.00 0.00 H new ATOM 0 HD1 TYR A 19 8.958 -10.715 5.237 1.00 0.00 H new ATOM 0 HD2 TYR A 19 10.926 -13.187 2.305 1.00 0.00 H new ATOM 0 HE1 TYR A 19 10.876 -9.132 5.186 1.00 0.00 H new ATOM 0 HE2 TYR A 19 12.871 -11.637 2.297 1.00 0.00 H new ATOM 0 HH TYR A 19 13.753 -9.767 3.117 1.00 0.00 H new ATOM 288 N CYS A 20 7.581 -16.041 5.103 1.00 0.00 N ATOM 289 CA CYS A 20 6.697 -17.192 4.912 1.00 0.00 C ATOM 290 C CYS A 20 5.973 -17.664 6.190 1.00 0.00 C ATOM 291 O CYS A 20 6.474 -17.516 7.308 1.00 0.00 O ATOM 292 CB CYS A 20 7.507 -18.336 4.295 1.00 0.00 C ATOM 293 SG CYS A 20 8.272 -17.914 2.713 1.00 0.00 S ATOM 0 H CYS A 20 8.528 -16.313 5.368 1.00 0.00 H new ATOM 0 HA CYS A 20 5.899 -16.871 4.243 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.285 -18.637 4.996 1.00 0.00 H new ATOM 0 HB3 CYS A 20 6.854 -19.197 4.154 1.00 0.00 H new ATOM 373 N GLN B 4 24.687 -11.222 -2.718 1.00 0.00 N ATOM 374 CA GLN B 4 23.528 -11.469 -3.582 1.00 0.00 C ATOM 375 C GLN B 4 22.354 -10.536 -3.263 1.00 0.00 C ATOM 376 O GLN B 4 21.883 -10.480 -2.128 1.00 0.00 O ATOM 377 CB GLN B 4 23.132 -12.942 -3.392 1.00 0.00 C ATOM 378 CG GLN B 4 21.864 -13.378 -4.143 1.00 0.00 C ATOM 379 CD GLN B 4 21.561 -14.845 -3.865 1.00 0.00 C ATOM 380 OE1 GLN B 4 21.697 -15.715 -4.714 1.00 0.00 O ATOM 381 NE2 GLN B 4 21.171 -15.181 -2.654 1.00 0.00 N ATOM 0 HA GLN B 4 23.791 -11.265 -4.620 1.00 0.00 H new ATOM 0 HB2 GLN B 4 23.962 -13.570 -3.716 1.00 0.00 H new ATOM 0 HB3 GLN B 4 22.988 -13.129 -2.328 1.00 0.00 H new ATOM 0 HG2 GLN B 4 21.020 -12.761 -3.834 1.00 0.00 H new ATOM 0 HG3 GLN B 4 21.997 -13.224 -5.214 1.00 0.00 H new ATOM 0 HE21 GLN B 4 21.054 -14.464 -1.938 1.00 0.00 H new ATOM 0 HE22 GLN B 4 20.985 -16.159 -2.431 1.00 0.00 H new ATOM 390 N HIS B 5 21.840 -9.864 -4.294 1.00 0.00 N ATOM 391 CA HIS B 5 20.608 -9.065 -4.285 1.00 0.00 C ATOM 392 C HIS B 5 19.572 -9.697 -5.231 1.00 0.00 C ATOM 393 O HIS B 5 19.941 -10.334 -6.221 1.00 0.00 O ATOM 394 CB HIS B 5 20.891 -7.629 -4.757 1.00 0.00 C ATOM 395 CG HIS B 5 21.735 -6.758 -3.855 1.00 0.00 C ATOM 396 ND1 HIS B 5 21.494 -5.431 -3.585 1.00 0.00 N ATOM 397 CD2 HIS B 5 22.948 -7.059 -3.294 1.00 0.00 C ATOM 398 CE1 HIS B 5 22.526 -4.946 -2.876 1.00 0.00 C ATOM 399 NE2 HIS B 5 23.435 -5.909 -2.659 1.00 0.00 N ATOM 0 H HIS B 5 22.294 -9.861 -5.207 1.00 0.00 H new ATOM 0 HA HIS B 5 20.224 -9.042 -3.265 1.00 0.00 H new ATOM 0 HB2 HIS B 5 21.381 -7.684 -5.729 1.00 0.00 H new ATOM 0 HB3 HIS B 5 19.934 -7.129 -4.910 1.00 0.00 H new ATOM 0 HD1 HIS B 5 20.670 -4.904 -3.875 1.00 0.00 H new ATOM 0 HD2 HIS B 5 23.444 -8.018 -3.334 1.00 0.00 H new ATOM 0 HE1 HIS B 5 22.612 -3.927 -2.530 1.00 0.00 H new ATOM 407 N LEU B 6 18.282 -9.469 -4.972 1.00 0.00 N ATOM 408 CA LEU B 6 17.170 -9.827 -5.863 1.00 0.00 C ATOM 409 C LEU B 6 16.115 -8.714 -5.883 1.00 0.00 C ATOM 410 O LEU B 6 15.842 -8.094 -4.857 1.00 0.00 O ATOM 411 CB LEU B 6 16.513 -11.149 -5.418 1.00 0.00 C ATOM 412 CG LEU B 6 17.411 -12.398 -5.461 1.00 0.00 C ATOM 413 CD1 LEU B 6 16.683 -13.550 -4.775 1.00 0.00 C ATOM 414 CD2 LEU B 6 17.726 -12.834 -6.895 1.00 0.00 C ATOM 0 H LEU B 6 17.971 -9.017 -4.112 1.00 0.00 H new ATOM 0 HA LEU B 6 17.576 -9.954 -6.866 1.00 0.00 H new ATOM 0 HB2 LEU B 6 16.147 -11.024 -4.399 1.00 0.00 H new ATOM 0 HB3 LEU B 6 15.643 -11.330 -6.049 1.00 0.00 H new ATOM 0 HG LEU B 6 18.346 -12.149 -4.959 1.00 0.00 H new ATOM 0 HD11 LEU B 6 17.309 -14.442 -4.799 1.00 0.00 H new ATOM 0 HD12 LEU B 6 16.472 -13.282 -3.740 1.00 0.00 H new ATOM 0 HD13 LEU B 6 15.747 -13.750 -5.296 1.00 0.00 H new ATOM 0 HD21 LEU B 6 18.362 -13.719 -6.875 1.00 0.00 H new ATOM 0 HD22 LEU B 6 16.798 -13.066 -7.417 1.00 0.00 H new ATOM 0 HD23 LEU B 6 18.243 -12.028 -7.415 1.00 0.00 H new ATOM 426 N CYS B 7 15.492 -8.476 -7.041 1.00 0.00 N ATOM 427 CA CYS B 7 14.457 -7.453 -7.217 1.00 0.00 C ATOM 428 C CYS B 7 13.357 -7.932 -8.183 1.00 0.00 C ATOM 429 O CYS B 7 13.558 -8.889 -8.938 1.00 0.00 O ATOM 430 CB CYS B 7 15.128 -6.159 -7.694 1.00 0.00 C ATOM 431 SG CYS B 7 14.390 -4.636 -7.046 1.00 0.00 S ATOM 0 H CYS B 7 15.695 -8.996 -7.895 1.00 0.00 H new ATOM 0 HA CYS B 7 13.958 -7.261 -6.267 1.00 0.00 H new ATOM 0 HB2 CYS B 7 16.180 -6.186 -7.410 1.00 0.00 H new ATOM 0 HB3 CYS B 7 15.093 -6.128 -8.783 1.00 0.00 H new ATOM 436 N GLY B 8 12.193 -7.277 -8.171 1.00 0.00 N ATOM 437 CA GLY B 8 11.058 -7.625 -9.035 1.00 0.00 C ATOM 438 C GLY B 8 10.573 -9.069 -8.828 1.00 0.00 C ATOM 439 O GLY B 8 10.530 -9.566 -7.702 1.00 0.00 O ATOM 0 H GLY B 8 12.009 -6.484 -7.557 1.00 0.00 H new ATOM 0 HA2 GLY B 8 10.234 -6.938 -8.839 1.00 0.00 H new ATOM 0 HA3 GLY B 8 11.346 -7.489 -10.078 1.00 0.00 H new ATOM 443 N SER B 9 10.234 -9.768 -9.914 1.00 0.00 N ATOM 444 CA SER B 9 9.776 -11.164 -9.865 1.00 0.00 C ATOM 445 C SER B 9 10.858 -12.168 -9.439 1.00 0.00 C ATOM 446 O SER B 9 10.514 -13.237 -8.938 1.00 0.00 O ATOM 447 CB SER B 9 9.171 -11.572 -11.210 1.00 0.00 C ATOM 448 OG SER B 9 10.108 -11.383 -12.265 1.00 0.00 O ATOM 0 H SER B 9 10.269 -9.382 -10.858 1.00 0.00 H new ATOM 0 HA SER B 9 9.015 -11.200 -9.086 1.00 0.00 H new ATOM 0 HB2 SER B 9 8.864 -12.617 -11.173 1.00 0.00 H new ATOM 0 HB3 SER B 9 8.275 -10.983 -11.404 1.00 0.00 H new ATOM 0 HG SER B 9 9.702 -11.651 -13.115 1.00 0.00 H new ATOM 454 N HIS B 10 12.151 -11.840 -9.552 1.00 0.00 N ATOM 455 CA HIS B 10 13.242 -12.719 -9.109 1.00 0.00 C ATOM 456 C HIS B 10 13.249 -12.891 -7.578 1.00 0.00 C ATOM 457 O HIS B 10 13.489 -13.989 -7.072 1.00 0.00 O ATOM 458 CB HIS B 10 14.594 -12.160 -9.581 1.00 0.00 C ATOM 459 CG HIS B 10 14.652 -11.783 -11.040 1.00 0.00 C ATOM 460 ND1 HIS B 10 14.361 -12.591 -12.117 1.00 0.00 N ATOM 461 CD2 HIS B 10 15.004 -10.559 -11.541 1.00 0.00 C ATOM 462 CE1 HIS B 10 14.533 -11.873 -13.239 1.00 0.00 C ATOM 463 NE2 HIS B 10 14.924 -10.619 -12.942 1.00 0.00 N ATOM 0 H HIS B 10 12.471 -10.958 -9.953 1.00 0.00 H new ATOM 0 HA HIS B 10 13.079 -13.701 -9.554 1.00 0.00 H new ATOM 0 HB2 HIS B 10 14.835 -11.281 -8.984 1.00 0.00 H new ATOM 0 HB3 HIS B 10 15.367 -12.902 -9.382 1.00 0.00 H new ATOM 0 HD2 HIS B 10 15.293 -9.696 -10.960 1.00 0.00 H new ATOM 0 HE1 HIS B 10 14.379 -12.249 -14.240 1.00 0.00 H new ATOM 0 HE2 HIS B 10 15.122 -9.866 -13.601 1.00 0.00 H new ATOM 471 N LEU B 11 12.925 -11.821 -6.845 1.00 0.00 N ATOM 472 CA LEU B 11 12.750 -11.827 -5.389 1.00 0.00 C ATOM 473 C LEU B 11 11.579 -12.736 -4.980 1.00 0.00 C ATOM 474 O LEU B 11 11.708 -13.559 -4.071 1.00 0.00 O ATOM 475 CB LEU B 11 12.595 -10.354 -4.955 1.00 0.00 C ATOM 476 CG LEU B 11 12.341 -10.091 -3.458 1.00 0.00 C ATOM 477 CD1 LEU B 11 12.767 -8.664 -3.113 1.00 0.00 C ATOM 478 CD2 LEU B 11 10.861 -10.219 -3.075 1.00 0.00 C ATOM 0 H LEU B 11 12.773 -10.901 -7.260 1.00 0.00 H new ATOM 0 HA LEU B 11 13.610 -12.253 -4.873 1.00 0.00 H new ATOM 0 HB2 LEU B 11 13.499 -9.818 -5.245 1.00 0.00 H new ATOM 0 HB3 LEU B 11 11.771 -9.919 -5.520 1.00 0.00 H new ATOM 0 HG LEU B 11 12.915 -10.839 -2.912 1.00 0.00 H new ATOM 0 HD11 LEU B 11 12.588 -8.477 -2.054 1.00 0.00 H new ATOM 0 HD12 LEU B 11 13.828 -8.539 -3.329 1.00 0.00 H new ATOM 0 HD13 LEU B 11 12.189 -7.958 -3.709 1.00 0.00 H new ATOM 0 HD21 LEU B 11 10.743 -10.023 -2.009 1.00 0.00 H new ATOM 0 HD22 LEU B 11 10.274 -9.498 -3.644 1.00 0.00 H new ATOM 0 HD23 LEU B 11 10.513 -11.227 -3.299 1.00 0.00 H new ATOM 490 N VAL B 12 10.448 -12.623 -5.688 1.00 0.00 N ATOM 491 CA VAL B 12 9.244 -13.440 -5.455 1.00 0.00 C ATOM 492 C VAL B 12 9.503 -14.910 -5.782 1.00 0.00 C ATOM 493 O VAL B 12 9.112 -15.786 -5.017 1.00 0.00 O ATOM 494 CB VAL B 12 8.052 -12.914 -6.279 1.00 0.00 C ATOM 495 CG1 VAL B 12 6.753 -13.668 -5.973 1.00 0.00 C ATOM 496 CG2 VAL B 12 7.783 -11.429 -5.985 1.00 0.00 C ATOM 0 H VAL B 12 10.339 -11.953 -6.450 1.00 0.00 H new ATOM 0 HA VAL B 12 8.995 -13.363 -4.397 1.00 0.00 H new ATOM 0 HB VAL B 12 8.333 -13.064 -7.322 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.944 -13.260 -6.579 1.00 0.00 H new ATOM 0 HG12 VAL B 12 6.882 -14.725 -6.205 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.508 -13.556 -4.917 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.937 -11.088 -6.581 1.00 0.00 H new ATOM 0 HG22 VAL B 12 7.555 -11.303 -4.926 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.666 -10.842 -6.239 1.00 0.00 H new ATOM 506 N GLU B 13 10.207 -15.197 -6.877 1.00 0.00 N ATOM 507 CA GLU B 13 10.527 -16.561 -7.314 1.00 0.00 C ATOM 508 C GLU B 13 11.472 -17.264 -6.328 1.00 0.00 C ATOM 509 O GLU B 13 11.234 -18.419 -5.973 1.00 0.00 O ATOM 510 CB GLU B 13 11.126 -16.512 -8.726 1.00 0.00 C ATOM 511 CG GLU B 13 11.411 -17.903 -9.307 1.00 0.00 C ATOM 512 CD GLU B 13 11.874 -17.795 -10.770 1.00 0.00 C ATOM 513 OE1 GLU B 13 13.070 -17.508 -11.018 1.00 0.00 O ATOM 514 OE2 GLU B 13 11.042 -18.004 -11.692 1.00 0.00 O ATOM 0 H GLU B 13 10.578 -14.478 -7.498 1.00 0.00 H new ATOM 0 HA GLU B 13 9.609 -17.148 -7.337 1.00 0.00 H new ATOM 0 HB2 GLU B 13 10.440 -15.982 -9.387 1.00 0.00 H new ATOM 0 HB3 GLU B 13 12.052 -15.938 -8.702 1.00 0.00 H new ATOM 0 HG2 GLU B 13 12.178 -18.401 -8.713 1.00 0.00 H new ATOM 0 HG3 GLU B 13 10.513 -18.518 -9.249 1.00 0.00 H new ATOM 521 N ALA B 14 12.492 -16.562 -5.821 1.00 0.00 N ATOM 522 CA ALA B 14 13.360 -17.099 -4.776 1.00 0.00 C ATOM 523 C ALA B 14 12.582 -17.388 -3.482 1.00 0.00 C ATOM 524 O ALA B 14 12.754 -18.457 -2.901 1.00 0.00 O ATOM 525 CB ALA B 14 14.504 -16.118 -4.535 1.00 0.00 C ATOM 0 H ALA B 14 12.734 -15.618 -6.121 1.00 0.00 H new ATOM 0 HA ALA B 14 13.767 -18.055 -5.106 1.00 0.00 H new ATOM 0 HB1 ALA B 14 15.160 -16.508 -3.756 1.00 0.00 H new ATOM 0 HB2 ALA B 14 15.072 -15.988 -5.456 1.00 0.00 H new ATOM 0 HB3 ALA B 14 14.099 -15.156 -4.220 1.00 0.00 H new ATOM 531 N LEU B 15 11.679 -16.495 -3.058 1.00 0.00 N ATOM 532 CA LEU B 15 10.808 -16.720 -1.895 1.00 0.00 C ATOM 533 C LEU B 15 9.907 -17.955 -2.082 1.00 0.00 C ATOM 534 O LEU B 15 9.780 -18.779 -1.174 1.00 0.00 O ATOM 535 CB LEU B 15 9.989 -15.437 -1.648 1.00 0.00 C ATOM 536 CG LEU B 15 9.182 -15.422 -0.333 1.00 0.00 C ATOM 537 CD1 LEU B 15 10.070 -15.672 0.872 1.00 0.00 C ATOM 538 CD2 LEU B 15 8.529 -14.051 -0.166 1.00 0.00 C ATOM 0 H LEU B 15 11.531 -15.594 -3.512 1.00 0.00 H new ATOM 0 HA LEU B 15 11.419 -16.934 -1.018 1.00 0.00 H new ATOM 0 HB2 LEU B 15 10.668 -14.584 -1.650 1.00 0.00 H new ATOM 0 HB3 LEU B 15 9.300 -15.298 -2.481 1.00 0.00 H new ATOM 0 HG LEU B 15 8.436 -16.215 -0.389 1.00 0.00 H new ATOM 0 HD11 LEU B 15 9.466 -15.654 1.779 1.00 0.00 H new ATOM 0 HD12 LEU B 15 10.550 -16.646 0.775 1.00 0.00 H new ATOM 0 HD13 LEU B 15 10.833 -14.896 0.929 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.956 -14.031 0.761 1.00 0.00 H new ATOM 0 HD22 LEU B 15 9.301 -13.282 -0.132 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.863 -13.860 -1.008 1.00 0.00 H new ATOM 550 N TYR B 16 9.359 -18.127 -3.288 1.00 0.00 N ATOM 551 CA TYR B 16 8.537 -19.277 -3.680 1.00 0.00 C ATOM 552 C TYR B 16 9.313 -20.596 -3.562 1.00 0.00 C ATOM 553 O TYR B 16 8.834 -21.551 -2.944 1.00 0.00 O ATOM 554 CB TYR B 16 8.014 -19.055 -5.116 1.00 0.00 C ATOM 555 CG TYR B 16 6.654 -19.649 -5.437 1.00 0.00 C ATOM 556 CD1 TYR B 16 6.420 -21.037 -5.323 1.00 0.00 C ATOM 557 CD2 TYR B 16 5.623 -18.805 -5.899 1.00 0.00 C ATOM 558 CE1 TYR B 16 5.157 -21.569 -5.640 1.00 0.00 C ATOM 559 CE2 TYR B 16 4.359 -19.335 -6.212 1.00 0.00 C ATOM 560 CZ TYR B 16 4.116 -20.720 -6.077 1.00 0.00 C ATOM 561 OH TYR B 16 2.889 -21.218 -6.387 1.00 0.00 O ATOM 0 H TYR B 16 9.478 -17.450 -4.042 1.00 0.00 H new ATOM 0 HA TYR B 16 7.690 -19.357 -2.998 1.00 0.00 H new ATOM 0 HB2 TYR B 16 7.971 -17.982 -5.302 1.00 0.00 H new ATOM 0 HB3 TYR B 16 8.742 -19.470 -5.813 1.00 0.00 H new ATOM 0 HD1 TYR B 16 7.213 -21.692 -4.992 1.00 0.00 H new ATOM 0 HD2 TYR B 16 5.805 -17.747 -6.013 1.00 0.00 H new ATOM 0 HE1 TYR B 16 4.982 -22.631 -5.549 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.571 -18.681 -6.557 1.00 0.00 H new ATOM 0 HH TYR B 16 2.825 -22.146 -6.078 1.00 0.00 H new ATOM 571 N LEU B 17 10.534 -20.648 -4.108 1.00 0.00 N ATOM 572 CA LEU B 17 11.385 -21.845 -4.136 1.00 0.00 C ATOM 573 C LEU B 17 12.041 -22.155 -2.776 1.00 0.00 C ATOM 574 O LEU B 17 12.217 -23.329 -2.447 1.00 0.00 O ATOM 575 CB LEU B 17 12.441 -21.684 -5.251 1.00 0.00 C ATOM 576 CG LEU B 17 12.015 -22.243 -6.626 1.00 0.00 C ATOM 577 CD1 LEU B 17 10.720 -21.652 -7.191 1.00 0.00 C ATOM 578 CD2 LEU B 17 13.125 -21.993 -7.646 1.00 0.00 C ATOM 0 H LEU B 17 10.969 -19.840 -4.553 1.00 0.00 H new ATOM 0 HA LEU B 17 10.750 -22.705 -4.351 1.00 0.00 H new ATOM 0 HB2 LEU B 17 12.676 -20.625 -5.361 1.00 0.00 H new ATOM 0 HB3 LEU B 17 13.358 -22.183 -4.939 1.00 0.00 H new ATOM 0 HG LEU B 17 11.833 -23.304 -6.456 1.00 0.00 H new ATOM 0 HD11 LEU B 17 10.504 -22.106 -8.158 1.00 0.00 H new ATOM 0 HD12 LEU B 17 9.898 -21.853 -6.504 1.00 0.00 H new ATOM 0 HD13 LEU B 17 10.835 -20.575 -7.314 1.00 0.00 H new ATOM 0 HD21 LEU B 17 12.823 -22.388 -8.616 1.00 0.00 H new ATOM 0 HD22 LEU B 17 13.307 -20.922 -7.731 1.00 0.00 H new ATOM 0 HD23 LEU B 17 14.038 -22.491 -7.320 1.00 0.00 H new ATOM 590 N VAL B 18 12.369 -21.136 -1.975 1.00 0.00 N ATOM 591 CA VAL B 18 12.925 -21.299 -0.617 1.00 0.00 C ATOM 592 C VAL B 18 11.892 -21.900 0.338 1.00 0.00 C ATOM 593 O VAL B 18 12.214 -22.818 1.094 1.00 0.00 O ATOM 594 CB VAL B 18 13.479 -19.953 -0.093 1.00 0.00 C ATOM 595 CG1 VAL B 18 13.692 -19.917 1.417 1.00 0.00 C ATOM 596 CG2 VAL B 18 14.839 -19.670 -0.749 1.00 0.00 C ATOM 0 H VAL B 18 12.256 -20.160 -2.250 1.00 0.00 H new ATOM 0 HA VAL B 18 13.756 -22.003 -0.669 1.00 0.00 H new ATOM 0 HB VAL B 18 12.727 -19.206 -0.346 1.00 0.00 H new ATOM 0 HG11 VAL B 18 14.082 -18.941 1.706 1.00 0.00 H new ATOM 0 HG12 VAL B 18 12.743 -20.093 1.923 1.00 0.00 H new ATOM 0 HG13 VAL B 18 14.404 -20.691 1.703 1.00 0.00 H new ATOM 0 HG21 VAL B 18 15.230 -18.722 -0.381 1.00 0.00 H new ATOM 0 HG22 VAL B 18 15.536 -20.471 -0.502 1.00 0.00 H new ATOM 0 HG23 VAL B 18 14.717 -19.616 -1.831 1.00 0.00 H new ATOM 606 N CYS B 19 10.645 -21.422 0.288 1.00 0.00 N ATOM 607 CA CYS B 19 9.576 -21.873 1.188 1.00 0.00 C ATOM 608 C CYS B 19 8.810 -23.100 0.673 1.00 0.00 C ATOM 609 O CYS B 19 8.288 -23.867 1.478 1.00 0.00 O ATOM 610 CB CYS B 19 8.680 -20.674 1.491 1.00 0.00 C ATOM 611 SG CYS B 19 9.605 -19.399 2.392 1.00 0.00 S ATOM 0 H CYS B 19 10.346 -20.710 -0.379 1.00 0.00 H new ATOM 0 HA CYS B 19 10.018 -22.236 2.116 1.00 0.00 H new ATOM 0 HB2 CYS B 19 8.290 -20.260 0.561 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.822 -20.994 2.082 1.00 0.00 H new ATOM 616 N GLY B 20 8.780 -23.332 -0.644 1.00 0.00 N ATOM 617 CA GLY B 20 8.214 -24.542 -1.253 1.00 0.00 C ATOM 618 C GLY B 20 6.683 -24.562 -1.259 1.00 0.00 C ATOM 619 O GLY B 20 6.071 -25.569 -0.892 1.00 0.00 O ATOM 0 H GLY B 20 9.154 -22.674 -1.328 1.00 0.00 H new ATOM 0 HA2 GLY B 20 8.575 -24.626 -2.278 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.579 -25.416 -0.713 1.00 0.00 H new ATOM 623 N GLU B 21 6.058 -23.440 -1.637 1.00 0.00 N ATOM 624 CA GLU B 21 4.597 -23.240 -1.653 1.00 0.00 C ATOM 625 C GLU B 21 3.936 -23.488 -0.275 1.00 0.00 C ATOM 626 O GLU B 21 2.947 -24.215 -0.146 1.00 0.00 O ATOM 627 CB GLU B 21 3.976 -24.030 -2.826 1.00 0.00 C ATOM 628 CG GLU B 21 2.619 -23.462 -3.271 1.00 0.00 C ATOM 629 CD GLU B 21 2.084 -24.217 -4.502 1.00 0.00 C ATOM 630 OE1 GLU B 21 2.459 -23.851 -5.642 1.00 0.00 O ATOM 631 OE2 GLU B 21 1.293 -25.179 -4.342 1.00 0.00 O ATOM 0 H GLU B 21 6.570 -22.616 -1.952 1.00 0.00 H new ATOM 0 HA GLU B 21 4.386 -22.187 -1.838 1.00 0.00 H new ATOM 0 HB2 GLU B 21 4.665 -24.019 -3.671 1.00 0.00 H new ATOM 0 HB3 GLU B 21 3.850 -25.072 -2.531 1.00 0.00 H new ATOM 0 HG2 GLU B 21 1.903 -23.538 -2.453 1.00 0.00 H new ATOM 0 HG3 GLU B 21 2.723 -22.403 -3.506 1.00 0.00 H new ATOM 638 N ARG B 22 4.525 -22.909 0.781 1.00 0.00 N ATOM 639 CA ARG B 22 4.068 -22.970 2.194 1.00 0.00 C ATOM 640 C ARG B 22 3.430 -21.664 2.705 1.00 0.00 C ATOM 641 O ARG B 22 3.264 -21.482 3.912 1.00 0.00 O ATOM 642 CB ARG B 22 5.222 -23.483 3.085 1.00 0.00 C ATOM 643 CG ARG B 22 5.671 -24.931 2.812 1.00 0.00 C ATOM 644 CD ARG B 22 4.605 -26.005 3.070 1.00 0.00 C ATOM 645 NE ARG B 22 3.644 -26.093 1.957 1.00 0.00 N ATOM 646 CZ ARG B 22 2.616 -26.905 1.825 1.00 0.00 C ATOM 647 NH1 ARG B 22 2.356 -27.855 2.676 1.00 0.00 N ATOM 648 NH2 ARG B 22 1.822 -26.747 0.807 1.00 0.00 N ATOM 0 H ARG B 22 5.376 -22.356 0.677 1.00 0.00 H new ATOM 0 HA ARG B 22 3.247 -23.685 2.249 1.00 0.00 H new ATOM 0 HB2 ARG B 22 6.080 -22.823 2.955 1.00 0.00 H new ATOM 0 HB3 ARG B 22 4.916 -23.406 4.128 1.00 0.00 H new ATOM 0 HG2 ARG B 22 5.994 -25.005 1.774 1.00 0.00 H new ATOM 0 HG3 ARG B 22 6.540 -25.148 3.433 1.00 0.00 H new ATOM 0 HD2 ARG B 22 5.088 -26.972 3.212 1.00 0.00 H new ATOM 0 HD3 ARG B 22 4.073 -25.776 3.994 1.00 0.00 H new ATOM 0 HE ARG B 22 3.795 -25.440 1.188 1.00 0.00 H new ATOM 0 HH11 ARG B 22 2.961 -27.994 3.486 1.00 0.00 H new ATOM 0 HH12 ARG B 22 1.548 -28.461 2.533 1.00 0.00 H new ATOM 0 HH21 ARG B 22 2.002 -26.005 0.130 1.00 0.00 H new ATOM 0 HH22 ARG B 22 1.020 -27.365 0.685 1.00 0.00 H new ATOM 662 N GLY B 23 3.042 -20.788 1.778 1.00 0.00 N ATOM 663 CA GLY B 23 2.356 -19.512 2.021 1.00 0.00 C ATOM 664 C GLY B 23 3.313 -18.381 2.390 1.00 0.00 C ATOM 665 O GLY B 23 4.193 -18.551 3.233 1.00 0.00 O ATOM 0 H GLY B 23 3.205 -20.955 0.785 1.00 0.00 H new ATOM 0 HA2 GLY B 23 1.797 -19.231 1.129 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.630 -19.643 2.824 1.00 0.00 H new ATOM 669 N PHE B 24 3.160 -17.222 1.751 1.00 0.00 N ATOM 670 CA PHE B 24 3.933 -15.999 2.004 1.00 0.00 C ATOM 671 C PHE B 24 3.215 -14.757 1.444 1.00 0.00 C ATOM 672 O PHE B 24 2.254 -14.877 0.676 1.00 0.00 O ATOM 673 CB PHE B 24 5.339 -16.134 1.388 1.00 0.00 C ATOM 674 CG PHE B 24 5.392 -16.281 -0.122 1.00 0.00 C ATOM 675 CD1 PHE B 24 5.457 -15.137 -0.943 1.00 0.00 C ATOM 676 CD2 PHE B 24 5.409 -17.563 -0.711 1.00 0.00 C ATOM 677 CE1 PHE B 24 5.540 -15.272 -2.342 1.00 0.00 C ATOM 678 CE2 PHE B 24 5.485 -17.693 -2.109 1.00 0.00 C ATOM 679 CZ PHE B 24 5.558 -16.549 -2.923 1.00 0.00 C ATOM 0 H PHE B 24 2.467 -17.101 1.012 1.00 0.00 H new ATOM 0 HA PHE B 24 4.025 -15.868 3.082 1.00 0.00 H new ATOM 0 HB2 PHE B 24 5.923 -15.257 1.669 1.00 0.00 H new ATOM 0 HB3 PHE B 24 5.828 -16.999 1.835 1.00 0.00 H new ATOM 0 HD1 PHE B 24 5.443 -14.153 -0.497 1.00 0.00 H new ATOM 0 HD2 PHE B 24 5.364 -18.444 -0.088 1.00 0.00 H new ATOM 0 HE1 PHE B 24 5.590 -14.393 -2.968 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.487 -18.675 -2.559 1.00 0.00 H new ATOM 0 HZ PHE B 24 5.628 -16.653 -3.996 1.00 0.00 H new