USER MOD reduce.3.24.130724 H: found=0, std=0, add=292, rem=0, adj=9 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= -0.0037 X(o=-0.0037,f=-0.44) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 SER OG : rot 180:sc= 0.051 USER MOD Single : A 12 SER OG : rot 180:sc= 0.115 USER MOD Single : A 14 TYR OH : rot 180:sc= 0 USER MOD Single : A 15 GLN : amide:sc= 0.316 X(o=0.32,f=0) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.49) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 4 GLN : amide:sc= 0.768 K(o=0.77,f=-0.37) USER MOD Single : B 5 HIS : no HE2:sc= 0.951 K(o=0.95,f=-2.9!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HE2:sc= 1.02 K(o=1,f=-3.1!) USER MOD Single : B 16 TYR OH : rot 12:sc= 1.01 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 9.411 -5.846 2.059 1.00 0.00 N ATOM 11 CA ILE A 2 9.948 -7.107 1.489 1.00 0.00 C ATOM 12 C ILE A 2 10.757 -6.927 0.198 1.00 0.00 C ATOM 13 O ILE A 2 11.889 -7.405 0.102 1.00 0.00 O ATOM 14 CB ILE A 2 8.782 -8.123 1.314 1.00 0.00 C ATOM 15 CG1 ILE A 2 9.227 -9.525 0.826 1.00 0.00 C ATOM 16 CG2 ILE A 2 7.602 -7.589 0.476 1.00 0.00 C ATOM 17 CD1 ILE A 2 9.304 -9.785 -0.689 1.00 0.00 C ATOM 0 HA ILE A 2 10.676 -7.499 2.200 1.00 0.00 H new ATOM 0 HB ILE A 2 8.412 -8.252 2.331 1.00 0.00 H new ATOM 0 HG12 ILE A 2 10.212 -9.725 1.247 1.00 0.00 H new ATOM 0 HG13 ILE A 2 8.543 -10.258 1.254 1.00 0.00 H new ATOM 0 HG21 ILE A 2 6.832 -8.357 0.401 1.00 0.00 H new ATOM 0 HG22 ILE A 2 7.186 -6.703 0.956 1.00 0.00 H new ATOM 0 HG23 ILE A 2 7.953 -7.329 -0.523 1.00 0.00 H new ATOM 0 HD11 ILE A 2 9.630 -10.810 -0.866 1.00 0.00 H new ATOM 0 HD12 ILE A 2 8.321 -9.635 -1.134 1.00 0.00 H new ATOM 0 HD13 ILE A 2 10.016 -9.095 -1.141 1.00 0.00 H new ATOM 29 N VAL A 3 10.197 -6.210 -0.781 1.00 0.00 N ATOM 30 CA VAL A 3 10.783 -6.053 -2.126 1.00 0.00 C ATOM 31 C VAL A 3 11.977 -5.100 -2.152 1.00 0.00 C ATOM 32 O VAL A 3 12.864 -5.229 -2.996 1.00 0.00 O ATOM 33 CB VAL A 3 9.700 -5.671 -3.152 1.00 0.00 C ATOM 34 CG1 VAL A 3 9.177 -4.241 -2.986 1.00 0.00 C ATOM 35 CG2 VAL A 3 10.158 -5.875 -4.601 1.00 0.00 C ATOM 0 H VAL A 3 9.313 -5.714 -0.666 1.00 0.00 H new ATOM 0 HA VAL A 3 11.187 -7.023 -2.415 1.00 0.00 H new ATOM 0 HB VAL A 3 8.880 -6.357 -2.940 1.00 0.00 H new ATOM 0 HG11 VAL A 3 8.417 -4.041 -3.742 1.00 0.00 H new ATOM 0 HG12 VAL A 3 8.741 -4.126 -1.994 1.00 0.00 H new ATOM 0 HG13 VAL A 3 10.000 -3.536 -3.104 1.00 0.00 H new ATOM 0 HG21 VAL A 3 9.355 -5.590 -5.280 1.00 0.00 H new ATOM 0 HG22 VAL A 3 11.034 -5.257 -4.796 1.00 0.00 H new ATOM 0 HG23 VAL A 3 10.411 -6.923 -4.758 1.00 0.00 H new ATOM 45 N GLU A 4 12.043 -4.171 -1.198 1.00 0.00 N ATOM 46 CA GLU A 4 13.156 -3.231 -1.064 1.00 0.00 C ATOM 47 C GLU A 4 14.330 -3.859 -0.307 1.00 0.00 C ATOM 48 O GLU A 4 15.464 -3.712 -0.748 1.00 0.00 O ATOM 49 CB GLU A 4 12.647 -1.941 -0.396 1.00 0.00 C ATOM 50 CG GLU A 4 13.725 -0.854 -0.268 1.00 0.00 C ATOM 51 CD GLU A 4 13.136 0.443 0.325 1.00 0.00 C ATOM 52 OE1 GLU A 4 12.646 0.418 1.482 1.00 0.00 O ATOM 53 OE2 GLU A 4 13.160 1.496 -0.358 1.00 0.00 O ATOM 0 H GLU A 4 11.319 -4.049 -0.490 1.00 0.00 H new ATOM 0 HA GLU A 4 13.540 -2.978 -2.052 1.00 0.00 H new ATOM 0 HB2 GLU A 4 11.811 -1.547 -0.974 1.00 0.00 H new ATOM 0 HB3 GLU A 4 12.264 -2.181 0.596 1.00 0.00 H new ATOM 0 HG2 GLU A 4 14.535 -1.213 0.367 1.00 0.00 H new ATOM 0 HG3 GLU A 4 14.156 -0.647 -1.248 1.00 0.00 H new ATOM 60 N GLN A 5 14.076 -4.611 0.770 1.00 0.00 N ATOM 61 CA GLN A 5 15.121 -5.148 1.662 1.00 0.00 C ATOM 62 C GLN A 5 16.185 -5.974 0.920 1.00 0.00 C ATOM 63 O GLN A 5 17.384 -5.734 1.092 1.00 0.00 O ATOM 64 CB GLN A 5 14.468 -5.996 2.766 1.00 0.00 C ATOM 65 CG GLN A 5 13.810 -5.164 3.883 1.00 0.00 C ATOM 66 CD GLN A 5 14.795 -4.454 4.822 1.00 0.00 C ATOM 67 OE1 GLN A 5 16.010 -4.521 4.701 1.00 0.00 O ATOM 68 NE2 GLN A 5 14.300 -3.756 5.823 1.00 0.00 N ATOM 0 H GLN A 5 13.131 -4.869 1.053 1.00 0.00 H new ATOM 0 HA GLN A 5 15.641 -4.294 2.097 1.00 0.00 H new ATOM 0 HB2 GLN A 5 13.715 -6.643 2.316 1.00 0.00 H new ATOM 0 HB3 GLN A 5 15.224 -6.646 3.207 1.00 0.00 H new ATOM 0 HG2 GLN A 5 13.162 -4.416 3.426 1.00 0.00 H new ATOM 0 HG3 GLN A 5 13.172 -5.819 4.476 1.00 0.00 H new ATOM 0 HE21 GLN A 5 13.290 -3.685 5.945 1.00 0.00 H new ATOM 0 HE22 GLN A 5 14.927 -3.286 6.476 1.00 0.00 H new ATOM 77 N CYS A 6 15.761 -6.896 0.050 1.00 0.00 N ATOM 78 CA CYS A 6 16.670 -7.742 -0.733 1.00 0.00 C ATOM 79 C CYS A 6 17.111 -7.135 -2.081 1.00 0.00 C ATOM 80 O CYS A 6 17.992 -7.689 -2.743 1.00 0.00 O ATOM 81 CB CYS A 6 16.029 -9.118 -0.912 1.00 0.00 C ATOM 82 SG CYS A 6 15.723 -10.023 0.627 1.00 0.00 S ATOM 0 H CYS A 6 14.774 -7.078 -0.132 1.00 0.00 H new ATOM 0 HA CYS A 6 17.599 -7.828 -0.169 1.00 0.00 H new ATOM 0 HB2 CYS A 6 15.083 -8.996 -1.439 1.00 0.00 H new ATOM 0 HB3 CYS A 6 16.674 -9.723 -1.550 1.00 0.00 H new ATOM 87 N CYS A 7 16.530 -5.995 -2.477 1.00 0.00 N ATOM 88 CA CYS A 7 16.954 -5.229 -3.648 1.00 0.00 C ATOM 89 C CYS A 7 18.017 -4.168 -3.291 1.00 0.00 C ATOM 90 O CYS A 7 18.980 -3.978 -4.042 1.00 0.00 O ATOM 91 CB CYS A 7 15.698 -4.638 -4.306 1.00 0.00 C ATOM 92 SG CYS A 7 15.982 -3.797 -5.884 1.00 0.00 S ATOM 0 H CYS A 7 15.742 -5.576 -1.984 1.00 0.00 H new ATOM 0 HA CYS A 7 17.452 -5.881 -4.366 1.00 0.00 H new ATOM 0 HB2 CYS A 7 14.978 -5.441 -4.464 1.00 0.00 H new ATOM 0 HB3 CYS A 7 15.241 -3.932 -3.613 1.00 0.00 H new ATOM 97 N THR A 8 17.906 -3.528 -2.121 1.00 0.00 N ATOM 98 CA THR A 8 18.838 -2.510 -1.603 1.00 0.00 C ATOM 99 C THR A 8 19.998 -3.099 -0.782 1.00 0.00 C ATOM 100 O THR A 8 21.044 -2.461 -0.646 1.00 0.00 O ATOM 101 CB THR A 8 18.055 -1.440 -0.814 1.00 0.00 C ATOM 102 OG1 THR A 8 18.758 -0.214 -0.783 1.00 0.00 O ATOM 103 CG2 THR A 8 17.747 -1.817 0.636 1.00 0.00 C ATOM 0 H THR A 8 17.134 -3.710 -1.480 1.00 0.00 H new ATOM 0 HA THR A 8 19.316 -2.039 -2.462 1.00 0.00 H new ATOM 0 HB THR A 8 17.111 -1.355 -1.353 1.00 0.00 H new ATOM 0 HG1 THR A 8 18.240 0.447 -0.279 1.00 0.00 H new ATOM 0 HG21 THR A 8 17.195 -1.007 1.113 1.00 0.00 H new ATOM 0 HG22 THR A 8 17.146 -2.726 0.656 1.00 0.00 H new ATOM 0 HG23 THR A 8 18.680 -1.986 1.174 1.00 0.00 H new ATOM 111 N SER A 9 19.852 -4.326 -0.266 1.00 0.00 N ATOM 112 CA SER A 9 20.866 -5.052 0.517 1.00 0.00 C ATOM 113 C SER A 9 20.891 -6.557 0.201 1.00 0.00 C ATOM 114 O SER A 9 20.067 -7.073 -0.558 1.00 0.00 O ATOM 115 CB SER A 9 20.632 -4.816 2.016 1.00 0.00 C ATOM 116 OG SER A 9 21.811 -5.108 2.753 1.00 0.00 O ATOM 0 H SER A 9 18.993 -4.862 -0.386 1.00 0.00 H new ATOM 0 HA SER A 9 21.843 -4.659 0.234 1.00 0.00 H new ATOM 0 HB2 SER A 9 20.336 -3.781 2.186 1.00 0.00 H new ATOM 0 HB3 SER A 9 19.812 -5.443 2.366 1.00 0.00 H new ATOM 0 HG SER A 9 21.648 -4.952 3.707 1.00 0.00 H new ATOM 122 N ILE A 10 21.862 -7.266 0.781 1.00 0.00 N ATOM 123 CA ILE A 10 22.165 -8.682 0.517 1.00 0.00 C ATOM 124 C ILE A 10 21.207 -9.646 1.236 1.00 0.00 C ATOM 125 O ILE A 10 20.883 -9.442 2.408 1.00 0.00 O ATOM 126 CB ILE A 10 23.648 -9.007 0.809 1.00 0.00 C ATOM 127 CG1 ILE A 10 24.063 -8.680 2.266 1.00 0.00 C ATOM 128 CG2 ILE A 10 24.536 -8.291 -0.224 1.00 0.00 C ATOM 129 CD1 ILE A 10 25.551 -8.872 2.590 1.00 0.00 C ATOM 0 H ILE A 10 22.486 -6.856 1.476 1.00 0.00 H new ATOM 0 HA ILE A 10 21.999 -8.841 -0.548 1.00 0.00 H new ATOM 0 HB ILE A 10 23.787 -10.084 0.712 1.00 0.00 H new ATOM 0 HG12 ILE A 10 23.794 -7.645 2.478 1.00 0.00 H new ATOM 0 HG13 ILE A 10 23.479 -9.306 2.941 1.00 0.00 H new ATOM 0 HG21 ILE A 10 25.583 -8.517 -0.022 1.00 0.00 H new ATOM 0 HG22 ILE A 10 24.277 -8.633 -1.226 1.00 0.00 H new ATOM 0 HG23 ILE A 10 24.378 -7.215 -0.156 1.00 0.00 H new ATOM 0 HD11 ILE A 10 25.732 -8.616 3.634 1.00 0.00 H new ATOM 0 HD12 ILE A 10 25.830 -9.912 2.418 1.00 0.00 H new ATOM 0 HD13 ILE A 10 26.149 -8.225 1.948 1.00 0.00 H new ATOM 141 N CYS A 11 20.782 -10.717 0.552 1.00 0.00 N ATOM 142 CA CYS A 11 19.818 -11.710 1.060 1.00 0.00 C ATOM 143 C CYS A 11 20.158 -13.170 0.712 1.00 0.00 C ATOM 144 O CYS A 11 20.826 -13.471 -0.278 1.00 0.00 O ATOM 145 CB CYS A 11 18.407 -11.376 0.558 1.00 0.00 C ATOM 146 SG CYS A 11 17.560 -10.082 1.494 1.00 0.00 S ATOM 0 H CYS A 11 21.105 -10.924 -0.393 1.00 0.00 H new ATOM 0 HA CYS A 11 19.872 -11.640 2.146 1.00 0.00 H new ATOM 0 HB2 CYS A 11 18.471 -11.068 -0.486 1.00 0.00 H new ATOM 0 HB3 CYS A 11 17.802 -12.282 0.587 1.00 0.00 H new ATOM 151 N SER A 12 19.630 -14.090 1.524 1.00 0.00 N ATOM 152 CA SER A 12 19.620 -15.547 1.309 1.00 0.00 C ATOM 153 C SER A 12 18.422 -16.176 2.038 1.00 0.00 C ATOM 154 O SER A 12 17.616 -15.459 2.643 1.00 0.00 O ATOM 155 CB SER A 12 20.945 -16.156 1.793 1.00 0.00 C ATOM 156 OG SER A 12 21.103 -17.457 1.258 1.00 0.00 O ATOM 0 H SER A 12 19.172 -13.828 2.397 1.00 0.00 H new ATOM 0 HA SER A 12 19.518 -15.756 0.244 1.00 0.00 H new ATOM 0 HB2 SER A 12 21.779 -15.524 1.487 1.00 0.00 H new ATOM 0 HB3 SER A 12 20.960 -16.197 2.882 1.00 0.00 H new ATOM 0 HG SER A 12 21.950 -17.838 1.569 1.00 0.00 H new ATOM 162 N LEU A 13 18.307 -17.506 2.017 1.00 0.00 N ATOM 163 CA LEU A 13 17.227 -18.297 2.614 1.00 0.00 C ATOM 164 C LEU A 13 16.864 -17.861 4.042 1.00 0.00 C ATOM 165 O LEU A 13 15.683 -17.723 4.358 1.00 0.00 O ATOM 166 CB LEU A 13 17.679 -19.765 2.546 1.00 0.00 C ATOM 167 CG LEU A 13 16.693 -20.798 3.123 1.00 0.00 C ATOM 168 CD1 LEU A 13 16.827 -22.134 2.381 1.00 0.00 C ATOM 169 CD2 LEU A 13 16.944 -21.088 4.607 1.00 0.00 C ATOM 0 H LEU A 13 19.003 -18.093 1.558 1.00 0.00 H new ATOM 0 HA LEU A 13 16.302 -18.144 2.058 1.00 0.00 H new ATOM 0 HB2 LEU A 13 17.872 -20.018 1.503 1.00 0.00 H new ATOM 0 HB3 LEU A 13 18.626 -19.859 3.077 1.00 0.00 H new ATOM 0 HG LEU A 13 15.700 -20.364 3.001 1.00 0.00 H new ATOM 0 HD11 LEU A 13 16.124 -22.855 2.799 1.00 0.00 H new ATOM 0 HD12 LEU A 13 16.609 -21.986 1.323 1.00 0.00 H new ATOM 0 HD13 LEU A 13 17.843 -22.512 2.492 1.00 0.00 H new ATOM 0 HD21 LEU A 13 16.221 -21.822 4.962 1.00 0.00 H new ATOM 0 HD22 LEU A 13 17.953 -21.481 4.735 1.00 0.00 H new ATOM 0 HD23 LEU A 13 16.837 -20.167 5.181 1.00 0.00 H new ATOM 181 N TYR A 14 17.863 -17.579 4.878 1.00 0.00 N ATOM 182 CA TYR A 14 17.677 -17.194 6.281 1.00 0.00 C ATOM 183 C TYR A 14 16.967 -15.839 6.467 1.00 0.00 C ATOM 184 O TYR A 14 16.348 -15.604 7.506 1.00 0.00 O ATOM 185 CB TYR A 14 19.046 -17.187 6.971 1.00 0.00 C ATOM 186 CG TYR A 14 19.831 -18.474 6.796 1.00 0.00 C ATOM 187 CD1 TYR A 14 19.413 -19.645 7.459 1.00 0.00 C ATOM 188 CD2 TYR A 14 20.945 -18.519 5.931 1.00 0.00 C ATOM 189 CE1 TYR A 14 20.106 -20.858 7.266 1.00 0.00 C ATOM 190 CE2 TYR A 14 21.638 -19.730 5.729 1.00 0.00 C ATOM 191 CZ TYR A 14 21.220 -20.902 6.396 1.00 0.00 C ATOM 192 OH TYR A 14 21.894 -22.073 6.203 1.00 0.00 O ATOM 0 H TYR A 14 18.843 -17.612 4.596 1.00 0.00 H new ATOM 0 HA TYR A 14 17.015 -17.930 6.738 1.00 0.00 H new ATOM 0 HB2 TYR A 14 19.635 -16.358 6.579 1.00 0.00 H new ATOM 0 HB3 TYR A 14 18.904 -17.002 8.036 1.00 0.00 H new ATOM 0 HD1 TYR A 14 18.558 -19.613 8.118 1.00 0.00 H new ATOM 0 HD2 TYR A 14 21.268 -17.623 5.422 1.00 0.00 H new ATOM 0 HE1 TYR A 14 19.787 -21.752 7.782 1.00 0.00 H new ATOM 0 HE2 TYR A 14 22.489 -19.761 5.064 1.00 0.00 H new ATOM 0 HH TYR A 14 22.631 -21.926 5.574 1.00 0.00 H new ATOM 202 N GLN A 15 17.018 -14.959 5.456 1.00 0.00 N ATOM 203 CA GLN A 15 16.234 -13.720 5.395 1.00 0.00 C ATOM 204 C GLN A 15 14.921 -13.895 4.613 1.00 0.00 C ATOM 205 O GLN A 15 13.923 -13.257 4.949 1.00 0.00 O ATOM 206 CB GLN A 15 17.081 -12.593 4.780 1.00 0.00 C ATOM 207 CG GLN A 15 18.219 -12.138 5.709 1.00 0.00 C ATOM 208 CD GLN A 15 18.933 -10.913 5.140 1.00 0.00 C ATOM 209 OE1 GLN A 15 18.382 -9.823 5.052 1.00 0.00 O ATOM 210 NE2 GLN A 15 20.169 -11.037 4.708 1.00 0.00 N ATOM 0 H GLN A 15 17.618 -15.093 4.642 1.00 0.00 H new ATOM 0 HA GLN A 15 15.961 -13.454 6.416 1.00 0.00 H new ATOM 0 HB2 GLN A 15 17.503 -12.934 3.835 1.00 0.00 H new ATOM 0 HB3 GLN A 15 16.439 -11.742 4.554 1.00 0.00 H new ATOM 0 HG2 GLN A 15 17.817 -11.904 6.695 1.00 0.00 H new ATOM 0 HG3 GLN A 15 18.933 -12.951 5.841 1.00 0.00 H new ATOM 0 HE21 GLN A 15 20.644 -11.937 4.773 1.00 0.00 H new ATOM 0 HE22 GLN A 15 20.652 -10.233 4.308 1.00 0.00 H new ATOM 219 N LEU A 16 14.888 -14.774 3.603 1.00 0.00 N ATOM 220 CA LEU A 16 13.691 -15.033 2.788 1.00 0.00 C ATOM 221 C LEU A 16 12.604 -15.788 3.574 1.00 0.00 C ATOM 222 O LEU A 16 11.428 -15.432 3.491 1.00 0.00 O ATOM 223 CB LEU A 16 14.100 -15.786 1.508 1.00 0.00 C ATOM 224 CG LEU A 16 14.921 -14.946 0.508 1.00 0.00 C ATOM 225 CD1 LEU A 16 15.526 -15.840 -0.570 1.00 0.00 C ATOM 226 CD2 LEU A 16 14.066 -13.898 -0.206 1.00 0.00 C ATOM 0 H LEU A 16 15.697 -15.330 3.325 1.00 0.00 H new ATOM 0 HA LEU A 16 13.247 -14.077 2.510 1.00 0.00 H new ATOM 0 HB2 LEU A 16 14.681 -16.665 1.788 1.00 0.00 H new ATOM 0 HB3 LEU A 16 13.200 -16.145 1.009 1.00 0.00 H new ATOM 0 HG LEU A 16 15.695 -14.450 1.093 1.00 0.00 H new ATOM 0 HD11 LEU A 16 16.102 -15.231 -1.267 1.00 0.00 H new ATOM 0 HD12 LEU A 16 16.181 -16.577 -0.106 1.00 0.00 H new ATOM 0 HD13 LEU A 16 14.728 -16.351 -1.109 1.00 0.00 H new ATOM 0 HD21 LEU A 16 14.688 -13.332 -0.899 1.00 0.00 H new ATOM 0 HD22 LEU A 16 13.267 -14.394 -0.757 1.00 0.00 H new ATOM 0 HD23 LEU A 16 13.633 -13.220 0.529 1.00 0.00 H new ATOM 238 N GLU A 17 12.971 -16.773 4.399 1.00 0.00 N ATOM 239 CA GLU A 17 12.021 -17.535 5.230 1.00 0.00 C ATOM 240 C GLU A 17 11.202 -16.640 6.182 1.00 0.00 C ATOM 241 O GLU A 17 10.062 -16.973 6.507 1.00 0.00 O ATOM 242 CB GLU A 17 12.768 -18.607 6.052 1.00 0.00 C ATOM 243 CG GLU A 17 13.141 -19.849 5.234 1.00 0.00 C ATOM 244 CD GLU A 17 13.617 -21.004 6.143 1.00 0.00 C ATOM 245 OE1 GLU A 17 14.423 -20.775 7.079 1.00 0.00 O ATOM 246 OE2 GLU A 17 13.169 -22.157 5.937 1.00 0.00 O ATOM 0 H GLU A 17 13.940 -17.069 4.513 1.00 0.00 H new ATOM 0 HA GLU A 17 11.320 -18.008 4.542 1.00 0.00 H new ATOM 0 HB2 GLU A 17 13.675 -18.169 6.468 1.00 0.00 H new ATOM 0 HB3 GLU A 17 12.145 -18.909 6.894 1.00 0.00 H new ATOM 0 HG2 GLU A 17 12.279 -20.175 4.652 1.00 0.00 H new ATOM 0 HG3 GLU A 17 13.928 -19.595 4.524 1.00 0.00 H new ATOM 253 N ASN A 18 11.730 -15.474 6.574 1.00 0.00 N ATOM 254 CA ASN A 18 11.040 -14.489 7.416 1.00 0.00 C ATOM 255 C ASN A 18 9.719 -13.989 6.790 1.00 0.00 C ATOM 256 O ASN A 18 8.768 -13.686 7.513 1.00 0.00 O ATOM 257 CB ASN A 18 12.011 -13.322 7.660 1.00 0.00 C ATOM 258 CG ASN A 18 11.564 -12.359 8.753 1.00 0.00 C ATOM 259 OD1 ASN A 18 10.845 -12.696 9.681 1.00 0.00 O ATOM 260 ND2 ASN A 18 12.017 -11.126 8.693 1.00 0.00 N ATOM 0 H ASN A 18 12.671 -15.182 6.308 1.00 0.00 H new ATOM 0 HA ASN A 18 10.757 -14.961 8.357 1.00 0.00 H new ATOM 0 HB2 ASN A 18 12.988 -13.726 7.924 1.00 0.00 H new ATOM 0 HB3 ASN A 18 12.136 -12.767 6.730 1.00 0.00 H new ATOM 0 HD21 ASN A 18 11.768 -10.455 9.420 1.00 0.00 H new ATOM 0 HD22 ASN A 18 12.618 -10.840 7.920 1.00 0.00 H new ATOM 267 N TYR A 19 9.625 -13.955 5.456 1.00 0.00 N ATOM 268 CA TYR A 19 8.407 -13.553 4.730 1.00 0.00 C ATOM 269 C TYR A 19 7.379 -14.692 4.600 1.00 0.00 C ATOM 270 O TYR A 19 6.222 -14.434 4.277 1.00 0.00 O ATOM 271 CB TYR A 19 8.783 -13.000 3.346 1.00 0.00 C ATOM 272 CG TYR A 19 9.904 -11.976 3.330 1.00 0.00 C ATOM 273 CD1 TYR A 19 9.798 -10.789 4.085 1.00 0.00 C ATOM 274 CD2 TYR A 19 11.050 -12.211 2.546 1.00 0.00 C ATOM 275 CE1 TYR A 19 10.847 -9.847 4.069 1.00 0.00 C ATOM 276 CE2 TYR A 19 12.106 -11.281 2.541 1.00 0.00 C ATOM 277 CZ TYR A 19 12.011 -10.099 3.309 1.00 0.00 C ATOM 278 OH TYR A 19 13.017 -9.186 3.301 1.00 0.00 O ATOM 0 H TYR A 19 10.398 -14.208 4.841 1.00 0.00 H new ATOM 0 HA TYR A 19 7.925 -12.773 5.319 1.00 0.00 H new ATOM 0 HB2 TYR A 19 9.069 -13.835 2.707 1.00 0.00 H new ATOM 0 HB3 TYR A 19 7.896 -12.548 2.902 1.00 0.00 H new ATOM 0 HD1 TYR A 19 8.913 -10.602 4.675 1.00 0.00 H new ATOM 0 HD2 TYR A 19 11.119 -13.107 1.947 1.00 0.00 H new ATOM 0 HE1 TYR A 19 10.761 -8.933 4.638 1.00 0.00 H new ATOM 0 HE2 TYR A 19 12.990 -11.471 1.950 1.00 0.00 H new ATOM 0 HH TYR A 19 13.747 -9.508 2.732 1.00 0.00 H new ATOM 288 N CYS A 20 7.766 -15.947 4.859 1.00 0.00 N ATOM 289 CA CYS A 20 6.858 -17.102 4.885 1.00 0.00 C ATOM 290 C CYS A 20 6.449 -17.527 6.313 1.00 0.00 C ATOM 291 O CYS A 20 5.434 -18.206 6.497 1.00 0.00 O ATOM 292 CB CYS A 20 7.496 -18.261 4.111 1.00 0.00 C ATOM 293 SG CYS A 20 6.284 -19.466 3.501 1.00 0.00 S ATOM 0 H CYS A 20 8.735 -16.193 5.060 1.00 0.00 H new ATOM 0 HA CYS A 20 5.928 -16.806 4.400 1.00 0.00 H new ATOM 0 HB2 CYS A 20 8.057 -17.860 3.267 1.00 0.00 H new ATOM 0 HB3 CYS A 20 8.212 -18.770 4.756 1.00 0.00 H new ATOM 373 N GLN B 4 24.706 -11.394 -2.976 1.00 0.00 N ATOM 374 CA GLN B 4 23.625 -11.349 -3.968 1.00 0.00 C ATOM 375 C GLN B 4 22.478 -10.395 -3.584 1.00 0.00 C ATOM 376 O GLN B 4 22.057 -10.326 -2.428 1.00 0.00 O ATOM 377 CB GLN B 4 23.127 -12.772 -4.266 1.00 0.00 C ATOM 378 CG GLN B 4 22.354 -13.405 -3.098 1.00 0.00 C ATOM 379 CD GLN B 4 21.964 -14.867 -3.310 1.00 0.00 C ATOM 380 OE1 GLN B 4 22.260 -15.508 -4.312 1.00 0.00 O ATOM 381 NE2 GLN B 4 21.271 -15.446 -2.355 1.00 0.00 N ATOM 0 HA GLN B 4 24.041 -10.927 -4.883 1.00 0.00 H new ATOM 0 HB2 GLN B 4 22.485 -12.747 -5.146 1.00 0.00 H new ATOM 0 HB3 GLN B 4 23.981 -13.404 -4.512 1.00 0.00 H new ATOM 0 HG2 GLN B 4 22.961 -13.332 -2.196 1.00 0.00 H new ATOM 0 HG3 GLN B 4 21.449 -12.823 -2.921 1.00 0.00 H new ATOM 0 HE21 GLN B 4 21.020 -14.921 -1.517 1.00 0.00 H new ATOM 0 HE22 GLN B 4 20.985 -16.420 -2.452 1.00 0.00 H new ATOM 390 N HIS B 5 21.938 -9.712 -4.592 1.00 0.00 N ATOM 391 CA HIS B 5 20.710 -8.903 -4.538 1.00 0.00 C ATOM 392 C HIS B 5 19.653 -9.491 -5.495 1.00 0.00 C ATOM 393 O HIS B 5 19.993 -10.083 -6.522 1.00 0.00 O ATOM 394 CB HIS B 5 21.012 -7.442 -4.926 1.00 0.00 C ATOM 395 CG HIS B 5 21.782 -6.623 -3.916 1.00 0.00 C ATOM 396 ND1 HIS B 5 21.450 -5.351 -3.502 1.00 0.00 N ATOM 397 CD2 HIS B 5 22.989 -6.925 -3.341 1.00 0.00 C ATOM 398 CE1 HIS B 5 22.422 -4.901 -2.695 1.00 0.00 C ATOM 399 NE2 HIS B 5 23.385 -5.826 -2.563 1.00 0.00 N ATOM 0 H HIS B 5 22.363 -9.704 -5.519 1.00 0.00 H new ATOM 0 HA HIS B 5 20.323 -8.922 -3.519 1.00 0.00 H new ATOM 0 HB2 HIS B 5 21.572 -7.446 -5.861 1.00 0.00 H new ATOM 0 HB3 HIS B 5 20.066 -6.939 -5.124 1.00 0.00 H new ATOM 0 HD1 HIS B 5 20.608 -4.839 -3.765 1.00 0.00 H new ATOM 0 HD2 HIS B 5 23.539 -7.846 -3.465 1.00 0.00 H new ATOM 0 HE1 HIS B 5 22.429 -3.932 -2.219 1.00 0.00 H new ATOM 407 N LEU B 6 18.373 -9.287 -5.184 1.00 0.00 N ATOM 408 CA LEU B 6 17.223 -9.650 -6.028 1.00 0.00 C ATOM 409 C LEU B 6 16.164 -8.544 -5.986 1.00 0.00 C ATOM 410 O LEU B 6 15.919 -7.954 -4.937 1.00 0.00 O ATOM 411 CB LEU B 6 16.603 -10.982 -5.559 1.00 0.00 C ATOM 412 CG LEU B 6 17.439 -12.242 -5.841 1.00 0.00 C ATOM 413 CD1 LEU B 6 16.784 -13.432 -5.139 1.00 0.00 C ATOM 414 CD2 LEU B 6 17.527 -12.569 -7.333 1.00 0.00 C ATOM 0 H LEU B 6 18.093 -8.849 -4.307 1.00 0.00 H new ATOM 0 HA LEU B 6 17.576 -9.769 -7.052 1.00 0.00 H new ATOM 0 HB2 LEU B 6 16.423 -10.920 -4.486 1.00 0.00 H new ATOM 0 HB3 LEU B 6 15.631 -11.098 -6.039 1.00 0.00 H new ATOM 0 HG LEU B 6 18.447 -12.051 -5.474 1.00 0.00 H new ATOM 0 HD11 LEU B 6 17.367 -14.333 -5.330 1.00 0.00 H new ATOM 0 HD12 LEU B 6 16.746 -13.246 -4.066 1.00 0.00 H new ATOM 0 HD13 LEU B 6 15.772 -13.567 -5.520 1.00 0.00 H new ATOM 0 HD21 LEU B 6 18.128 -13.467 -7.474 1.00 0.00 H new ATOM 0 HD22 LEU B 6 16.525 -12.737 -7.728 1.00 0.00 H new ATOM 0 HD23 LEU B 6 17.990 -11.736 -7.861 1.00 0.00 H new ATOM 426 N CYS B 7 15.508 -8.287 -7.119 1.00 0.00 N ATOM 427 CA CYS B 7 14.469 -7.263 -7.246 1.00 0.00 C ATOM 428 C CYS B 7 13.312 -7.754 -8.129 1.00 0.00 C ATOM 429 O CYS B 7 13.495 -8.636 -8.977 1.00 0.00 O ATOM 430 CB CYS B 7 15.110 -5.976 -7.795 1.00 0.00 C ATOM 431 SG CYS B 7 14.464 -4.435 -7.092 1.00 0.00 S ATOM 0 H CYS B 7 15.686 -8.792 -7.987 1.00 0.00 H new ATOM 0 HA CYS B 7 14.037 -7.051 -6.268 1.00 0.00 H new ATOM 0 HB2 CYS B 7 16.184 -6.018 -7.614 1.00 0.00 H new ATOM 0 HB3 CYS B 7 14.970 -5.951 -8.876 1.00 0.00 H new ATOM 436 N GLY B 8 12.115 -7.187 -7.948 1.00 0.00 N ATOM 437 CA GLY B 8 10.922 -7.539 -8.730 1.00 0.00 C ATOM 438 C GLY B 8 10.550 -9.023 -8.608 1.00 0.00 C ATOM 439 O GLY B 8 10.643 -9.616 -7.532 1.00 0.00 O ATOM 0 H GLY B 8 11.944 -6.464 -7.249 1.00 0.00 H new ATOM 0 HA2 GLY B 8 10.082 -6.930 -8.397 1.00 0.00 H new ATOM 0 HA3 GLY B 8 11.096 -7.297 -9.779 1.00 0.00 H new ATOM 443 N SER B 9 10.152 -9.644 -9.721 1.00 0.00 N ATOM 444 CA SER B 9 9.653 -11.026 -9.735 1.00 0.00 C ATOM 445 C SER B 9 10.706 -12.067 -9.333 1.00 0.00 C ATOM 446 O SER B 9 10.345 -13.106 -8.791 1.00 0.00 O ATOM 447 CB SER B 9 9.091 -11.391 -11.109 1.00 0.00 C ATOM 448 OG SER B 9 8.142 -10.424 -11.534 1.00 0.00 O ATOM 0 H SER B 9 10.166 -9.204 -10.641 1.00 0.00 H new ATOM 0 HA SER B 9 8.864 -11.054 -8.983 1.00 0.00 H new ATOM 0 HB2 SER B 9 9.902 -11.455 -11.834 1.00 0.00 H new ATOM 0 HB3 SER B 9 8.622 -12.374 -11.067 1.00 0.00 H new ATOM 0 HG SER B 9 7.794 -10.673 -12.416 1.00 0.00 H new ATOM 454 N HIS B 10 12.000 -11.798 -9.518 1.00 0.00 N ATOM 455 CA HIS B 10 13.068 -12.741 -9.153 1.00 0.00 C ATOM 456 C HIS B 10 13.230 -12.901 -7.633 1.00 0.00 C ATOM 457 O HIS B 10 13.594 -13.974 -7.153 1.00 0.00 O ATOM 458 CB HIS B 10 14.379 -12.313 -9.813 1.00 0.00 C ATOM 459 CG HIS B 10 14.264 -12.166 -11.309 1.00 0.00 C ATOM 460 ND1 HIS B 10 13.560 -12.988 -12.163 1.00 0.00 N ATOM 461 CD2 HIS B 10 14.789 -11.152 -12.062 1.00 0.00 C ATOM 462 CE1 HIS B 10 13.667 -12.488 -13.405 1.00 0.00 C ATOM 463 NE2 HIS B 10 14.411 -11.367 -13.397 1.00 0.00 N ATOM 0 H HIS B 10 12.340 -10.926 -9.923 1.00 0.00 H new ATOM 0 HA HIS B 10 12.783 -13.725 -9.525 1.00 0.00 H new ATOM 0 HB2 HIS B 10 14.703 -11.365 -9.384 1.00 0.00 H new ATOM 0 HB3 HIS B 10 15.152 -13.047 -9.584 1.00 0.00 H new ATOM 0 HD1 HIS B 10 13.047 -13.829 -11.898 1.00 0.00 H new ATOM 0 HD2 HIS B 10 15.388 -10.332 -11.695 1.00 0.00 H new ATOM 0 HE1 HIS B 10 13.219 -12.924 -14.286 1.00 0.00 H new ATOM 471 N LEU B 11 12.896 -11.856 -6.869 1.00 0.00 N ATOM 472 CA LEU B 11 12.799 -11.917 -5.410 1.00 0.00 C ATOM 473 C LEU B 11 11.568 -12.727 -4.964 1.00 0.00 C ATOM 474 O LEU B 11 11.650 -13.502 -4.011 1.00 0.00 O ATOM 475 CB LEU B 11 12.795 -10.465 -4.902 1.00 0.00 C ATOM 476 CG LEU B 11 12.693 -10.275 -3.381 1.00 0.00 C ATOM 477 CD1 LEU B 11 13.692 -11.115 -2.584 1.00 0.00 C ATOM 478 CD2 LEU B 11 12.963 -8.804 -3.086 1.00 0.00 C ATOM 0 H LEU B 11 12.683 -10.935 -7.252 1.00 0.00 H new ATOM 0 HA LEU B 11 13.647 -12.446 -4.976 1.00 0.00 H new ATOM 0 HB2 LEU B 11 13.708 -9.980 -5.247 1.00 0.00 H new ATOM 0 HB3 LEU B 11 11.960 -9.942 -5.369 1.00 0.00 H new ATOM 0 HG LEU B 11 11.698 -10.599 -3.075 1.00 0.00 H new ATOM 0 HD11 LEU B 11 13.558 -10.926 -1.519 1.00 0.00 H new ATOM 0 HD12 LEU B 11 13.524 -12.172 -2.789 1.00 0.00 H new ATOM 0 HD13 LEU B 11 14.707 -10.846 -2.875 1.00 0.00 H new ATOM 0 HD21 LEU B 11 12.899 -8.631 -2.012 1.00 0.00 H new ATOM 0 HD22 LEU B 11 13.960 -8.540 -3.437 1.00 0.00 H new ATOM 0 HD23 LEU B 11 12.223 -8.189 -3.598 1.00 0.00 H new ATOM 490 N VAL B 12 10.453 -12.624 -5.699 1.00 0.00 N ATOM 491 CA VAL B 12 9.262 -13.474 -5.495 1.00 0.00 C ATOM 492 C VAL B 12 9.583 -14.938 -5.799 1.00 0.00 C ATOM 493 O VAL B 12 9.288 -15.792 -4.974 1.00 0.00 O ATOM 494 CB VAL B 12 8.038 -13.001 -6.315 1.00 0.00 C ATOM 495 CG1 VAL B 12 6.781 -13.801 -5.955 1.00 0.00 C ATOM 496 CG2 VAL B 12 7.730 -11.518 -6.064 1.00 0.00 C ATOM 0 H VAL B 12 10.347 -11.948 -6.455 1.00 0.00 H new ATOM 0 HA VAL B 12 8.989 -13.382 -4.444 1.00 0.00 H new ATOM 0 HB VAL B 12 8.297 -13.157 -7.362 1.00 0.00 H new ATOM 0 HG11 VAL B 12 5.940 -13.444 -6.549 1.00 0.00 H new ATOM 0 HG12 VAL B 12 6.950 -14.857 -6.164 1.00 0.00 H new ATOM 0 HG13 VAL B 12 6.558 -13.672 -4.896 1.00 0.00 H new ATOM 0 HG21 VAL B 12 6.865 -11.221 -6.656 1.00 0.00 H new ATOM 0 HG22 VAL B 12 7.516 -11.365 -5.006 1.00 0.00 H new ATOM 0 HG23 VAL B 12 8.591 -10.914 -6.351 1.00 0.00 H new ATOM 506 N GLU B 13 10.247 -15.245 -6.916 1.00 0.00 N ATOM 507 CA GLU B 13 10.684 -16.588 -7.294 1.00 0.00 C ATOM 508 C GLU B 13 11.614 -17.219 -6.245 1.00 0.00 C ATOM 509 O GLU B 13 11.445 -18.387 -5.898 1.00 0.00 O ATOM 510 CB GLU B 13 11.399 -16.485 -8.643 1.00 0.00 C ATOM 511 CG GLU B 13 10.466 -16.318 -9.849 1.00 0.00 C ATOM 512 CD GLU B 13 11.268 -16.229 -11.164 1.00 0.00 C ATOM 513 OE1 GLU B 13 11.839 -15.154 -11.474 1.00 0.00 O ATOM 514 OE2 GLU B 13 11.328 -17.241 -11.907 1.00 0.00 O ATOM 0 H GLU B 13 10.504 -14.539 -7.606 1.00 0.00 H new ATOM 0 HA GLU B 13 9.811 -17.238 -7.361 1.00 0.00 H new ATOM 0 HB2 GLU B 13 12.086 -15.639 -8.612 1.00 0.00 H new ATOM 0 HB3 GLU B 13 12.003 -17.381 -8.789 1.00 0.00 H new ATOM 0 HG2 GLU B 13 9.775 -17.160 -9.897 1.00 0.00 H new ATOM 0 HG3 GLU B 13 9.864 -15.418 -9.725 1.00 0.00 H new ATOM 521 N ALA B 14 12.555 -16.451 -5.684 1.00 0.00 N ATOM 522 CA ALA B 14 13.429 -16.936 -4.618 1.00 0.00 C ATOM 523 C ALA B 14 12.643 -17.271 -3.337 1.00 0.00 C ATOM 524 O ALA B 14 12.831 -18.345 -2.771 1.00 0.00 O ATOM 525 CB ALA B 14 14.526 -15.902 -4.370 1.00 0.00 C ATOM 0 H ALA B 14 12.729 -15.483 -5.956 1.00 0.00 H new ATOM 0 HA ALA B 14 13.891 -17.872 -4.931 1.00 0.00 H new ATOM 0 HB1 ALA B 14 15.185 -16.254 -3.576 1.00 0.00 H new ATOM 0 HB2 ALA B 14 15.103 -15.758 -5.283 1.00 0.00 H new ATOM 0 HB3 ALA B 14 14.074 -14.956 -4.074 1.00 0.00 H new ATOM 531 N LEU B 15 11.712 -16.414 -2.911 1.00 0.00 N ATOM 532 CA LEU B 15 10.827 -16.670 -1.767 1.00 0.00 C ATOM 533 C LEU B 15 9.905 -17.887 -1.999 1.00 0.00 C ATOM 534 O LEU B 15 9.751 -18.733 -1.117 1.00 0.00 O ATOM 535 CB LEU B 15 10.053 -15.363 -1.487 1.00 0.00 C ATOM 536 CG LEU B 15 9.003 -15.428 -0.366 1.00 0.00 C ATOM 537 CD1 LEU B 15 9.577 -15.943 0.951 1.00 0.00 C ATOM 538 CD2 LEU B 15 8.427 -14.031 -0.138 1.00 0.00 C ATOM 0 H LEU B 15 11.548 -15.511 -3.355 1.00 0.00 H new ATOM 0 HA LEU B 15 11.410 -16.943 -0.887 1.00 0.00 H new ATOM 0 HB2 LEU B 15 10.773 -14.584 -1.238 1.00 0.00 H new ATOM 0 HB3 LEU B 15 9.555 -15.055 -2.406 1.00 0.00 H new ATOM 0 HG LEU B 15 8.231 -16.128 -0.686 1.00 0.00 H new ATOM 0 HD11 LEU B 15 8.791 -15.968 1.706 1.00 0.00 H new ATOM 0 HD12 LEU B 15 9.973 -16.948 0.807 1.00 0.00 H new ATOM 0 HD13 LEU B 15 10.378 -15.282 1.282 1.00 0.00 H new ATOM 0 HD21 LEU B 15 7.681 -14.070 0.656 1.00 0.00 H new ATOM 0 HD22 LEU B 15 9.228 -13.350 0.149 1.00 0.00 H new ATOM 0 HD23 LEU B 15 7.960 -13.675 -1.057 1.00 0.00 H new ATOM 550 N TYR B 16 9.360 -18.013 -3.211 1.00 0.00 N ATOM 551 CA TYR B 16 8.504 -19.118 -3.660 1.00 0.00 C ATOM 552 C TYR B 16 9.228 -20.470 -3.587 1.00 0.00 C ATOM 553 O TYR B 16 8.662 -21.456 -3.108 1.00 0.00 O ATOM 554 CB TYR B 16 8.051 -18.791 -5.095 1.00 0.00 C ATOM 555 CG TYR B 16 6.873 -19.559 -5.662 1.00 0.00 C ATOM 556 CD1 TYR B 16 6.978 -20.935 -5.962 1.00 0.00 C ATOM 557 CD2 TYR B 16 5.697 -18.856 -6.000 1.00 0.00 C ATOM 558 CE1 TYR B 16 5.906 -21.608 -6.574 1.00 0.00 C ATOM 559 CE2 TYR B 16 4.624 -19.527 -6.614 1.00 0.00 C ATOM 560 CZ TYR B 16 4.723 -20.906 -6.902 1.00 0.00 C ATOM 561 OH TYR B 16 3.689 -21.536 -7.517 1.00 0.00 O ATOM 0 H TYR B 16 9.509 -17.316 -3.941 1.00 0.00 H new ATOM 0 HA TYR B 16 7.640 -19.214 -3.003 1.00 0.00 H new ATOM 0 HB2 TYR B 16 7.808 -17.729 -5.135 1.00 0.00 H new ATOM 0 HB3 TYR B 16 8.902 -18.948 -5.758 1.00 0.00 H new ATOM 0 HD1 TYR B 16 7.884 -21.471 -5.721 1.00 0.00 H new ATOM 0 HD2 TYR B 16 5.621 -17.800 -5.787 1.00 0.00 H new ATOM 0 HE1 TYR B 16 5.986 -22.662 -6.794 1.00 0.00 H new ATOM 0 HE2 TYR B 16 3.723 -18.987 -6.866 1.00 0.00 H new ATOM 0 HH TYR B 16 3.836 -22.505 -7.495 1.00 0.00 H new ATOM 571 N LEU B 17 10.500 -20.513 -4.005 1.00 0.00 N ATOM 572 CA LEU B 17 11.349 -21.708 -3.957 1.00 0.00 C ATOM 573 C LEU B 17 11.919 -21.995 -2.554 1.00 0.00 C ATOM 574 O LEU B 17 12.051 -23.164 -2.188 1.00 0.00 O ATOM 575 CB LEU B 17 12.479 -21.556 -4.997 1.00 0.00 C ATOM 576 CG LEU B 17 12.009 -21.606 -6.466 1.00 0.00 C ATOM 577 CD1 LEU B 17 13.170 -21.235 -7.387 1.00 0.00 C ATOM 578 CD2 LEU B 17 11.498 -22.992 -6.873 1.00 0.00 C ATOM 0 H LEU B 17 10.977 -19.700 -4.394 1.00 0.00 H new ATOM 0 HA LEU B 17 10.728 -22.571 -4.199 1.00 0.00 H new ATOM 0 HB2 LEU B 17 12.989 -20.608 -4.824 1.00 0.00 H new ATOM 0 HB3 LEU B 17 13.212 -22.347 -4.836 1.00 0.00 H new ATOM 0 HG LEU B 17 11.186 -20.898 -6.560 1.00 0.00 H new ATOM 0 HD11 LEU B 17 12.837 -21.271 -8.424 1.00 0.00 H new ATOM 0 HD12 LEU B 17 13.514 -20.228 -7.151 1.00 0.00 H new ATOM 0 HD13 LEU B 17 13.988 -21.941 -7.244 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.180 -22.971 -7.915 1.00 0.00 H new ATOM 0 HD22 LEU B 17 12.296 -23.724 -6.752 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.653 -23.268 -6.242 1.00 0.00 H new ATOM 590 N VAL B 18 12.202 -20.965 -1.746 1.00 0.00 N ATOM 591 CA VAL B 18 12.640 -21.111 -0.342 1.00 0.00 C ATOM 592 C VAL B 18 11.549 -21.747 0.523 1.00 0.00 C ATOM 593 O VAL B 18 11.844 -22.687 1.262 1.00 0.00 O ATOM 594 CB VAL B 18 13.115 -19.759 0.241 1.00 0.00 C ATOM 595 CG1 VAL B 18 13.074 -19.677 1.771 1.00 0.00 C ATOM 596 CG2 VAL B 18 14.563 -19.504 -0.201 1.00 0.00 C ATOM 0 H VAL B 18 12.134 -19.993 -2.048 1.00 0.00 H new ATOM 0 HA VAL B 18 13.494 -21.789 -0.332 1.00 0.00 H new ATOM 0 HB VAL B 18 12.419 -19.012 -0.140 1.00 0.00 H new ATOM 0 HG11 VAL B 18 13.424 -18.696 2.092 1.00 0.00 H new ATOM 0 HG12 VAL B 18 12.051 -19.829 2.116 1.00 0.00 H new ATOM 0 HG13 VAL B 18 13.718 -20.448 2.194 1.00 0.00 H new ATOM 0 HG21 VAL B 18 14.905 -18.553 0.206 1.00 0.00 H new ATOM 0 HG22 VAL B 18 15.202 -20.307 0.166 1.00 0.00 H new ATOM 0 HG23 VAL B 18 14.611 -19.471 -1.289 1.00 0.00 H new ATOM 606 N CYS B 19 10.295 -21.295 0.412 1.00 0.00 N ATOM 607 CA CYS B 19 9.185 -21.894 1.160 1.00 0.00 C ATOM 608 C CYS B 19 8.600 -23.150 0.489 1.00 0.00 C ATOM 609 O CYS B 19 7.966 -23.977 1.146 1.00 0.00 O ATOM 610 CB CYS B 19 8.135 -20.826 1.473 1.00 0.00 C ATOM 611 SG CYS B 19 7.359 -21.135 3.082 1.00 0.00 S ATOM 0 H CYS B 19 10.024 -20.516 -0.189 1.00 0.00 H new ATOM 0 HA CYS B 19 9.580 -22.265 2.106 1.00 0.00 H new ATOM 0 HB2 CYS B 19 8.601 -19.841 1.473 1.00 0.00 H new ATOM 0 HB3 CYS B 19 7.374 -20.819 0.693 1.00 0.00 H new ATOM 616 N GLY B 20 8.846 -23.324 -0.813 1.00 0.00 N ATOM 617 CA GLY B 20 8.472 -24.516 -1.581 1.00 0.00 C ATOM 618 C GLY B 20 6.980 -24.560 -1.913 1.00 0.00 C ATOM 619 O GLY B 20 6.294 -25.508 -1.526 1.00 0.00 O ATOM 0 H GLY B 20 9.323 -22.621 -1.377 1.00 0.00 H new ATOM 0 HA2 GLY B 20 9.047 -24.542 -2.507 1.00 0.00 H new ATOM 0 HA3 GLY B 20 8.740 -25.407 -1.014 1.00 0.00 H new ATOM 623 N GLU B 21 6.480 -23.525 -2.598 1.00 0.00 N ATOM 624 CA GLU B 21 5.096 -23.422 -3.114 1.00 0.00 C ATOM 625 C GLU B 21 4.000 -23.447 -2.016 1.00 0.00 C ATOM 626 O GLU B 21 2.821 -23.685 -2.282 1.00 0.00 O ATOM 627 CB GLU B 21 4.911 -24.444 -4.261 1.00 0.00 C ATOM 628 CG GLU B 21 3.661 -24.242 -5.131 1.00 0.00 C ATOM 629 CD GLU B 21 3.783 -24.998 -6.469 1.00 0.00 C ATOM 630 OE1 GLU B 21 3.656 -26.247 -6.482 1.00 0.00 O ATOM 631 OE2 GLU B 21 4.004 -24.344 -7.518 1.00 0.00 O ATOM 0 H GLU B 21 7.042 -22.703 -2.820 1.00 0.00 H new ATOM 0 HA GLU B 21 4.951 -22.427 -3.534 1.00 0.00 H new ATOM 0 HB2 GLU B 21 5.790 -24.405 -4.904 1.00 0.00 H new ATOM 0 HB3 GLU B 21 4.875 -25.445 -3.830 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.780 -24.591 -4.592 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.517 -23.179 -5.323 1.00 0.00 H new ATOM 638 N ARG B 22 4.371 -23.178 -0.757 1.00 0.00 N ATOM 639 CA ARG B 22 3.497 -23.281 0.429 1.00 0.00 C ATOM 640 C ARG B 22 2.561 -22.082 0.659 1.00 0.00 C ATOM 641 O ARG B 22 1.655 -22.170 1.490 1.00 0.00 O ATOM 642 CB ARG B 22 4.383 -23.533 1.668 1.00 0.00 C ATOM 643 CG ARG B 22 3.900 -24.683 2.564 1.00 0.00 C ATOM 644 CD ARG B 22 3.776 -26.047 1.861 1.00 0.00 C ATOM 645 NE ARG B 22 4.974 -26.395 1.068 1.00 0.00 N ATOM 646 CZ ARG B 22 5.990 -27.160 1.413 1.00 0.00 C ATOM 647 NH1 ARG B 22 6.084 -27.729 2.582 1.00 0.00 N ATOM 648 NH2 ARG B 22 6.940 -27.367 0.552 1.00 0.00 N ATOM 0 H ARG B 22 5.316 -22.873 -0.524 1.00 0.00 H new ATOM 0 HA ARG B 22 2.819 -24.115 0.248 1.00 0.00 H new ATOM 0 HB2 ARG B 22 5.399 -23.748 1.337 1.00 0.00 H new ATOM 0 HB3 ARG B 22 4.427 -22.619 2.261 1.00 0.00 H new ATOM 0 HG2 ARG B 22 4.589 -24.785 3.402 1.00 0.00 H new ATOM 0 HG3 ARG B 22 2.929 -24.416 2.980 1.00 0.00 H new ATOM 0 HD2 ARG B 22 3.604 -26.821 2.609 1.00 0.00 H new ATOM 0 HD3 ARG B 22 2.904 -26.035 1.207 1.00 0.00 H new ATOM 0 HE ARG B 22 5.020 -25.991 0.133 1.00 0.00 H new ATOM 0 HH11 ARG B 22 5.350 -27.590 3.277 1.00 0.00 H new ATOM 0 HH12 ARG B 22 6.891 -28.313 2.802 1.00 0.00 H new ATOM 0 HH21 ARG B 22 6.892 -26.940 -0.373 1.00 0.00 H new ATOM 0 HH22 ARG B 22 7.734 -27.956 0.801 1.00 0.00 H new ATOM 662 N GLY B 23 2.776 -20.984 -0.068 1.00 0.00 N ATOM 663 CA GLY B 23 2.138 -19.678 0.153 1.00 0.00 C ATOM 664 C GLY B 23 2.845 -18.877 1.254 1.00 0.00 C ATOM 665 O GLY B 23 3.217 -19.424 2.294 1.00 0.00 O ATOM 0 H GLY B 23 3.423 -20.976 -0.857 1.00 0.00 H new ATOM 0 HA2 GLY B 23 2.148 -19.107 -0.775 1.00 0.00 H new ATOM 0 HA3 GLY B 23 1.093 -19.826 0.425 1.00 0.00 H new ATOM 669 N PHE B 24 3.066 -17.584 1.011 1.00 0.00 N ATOM 670 CA PHE B 24 3.896 -16.693 1.832 1.00 0.00 C ATOM 671 C PHE B 24 3.242 -15.315 2.039 1.00 0.00 C ATOM 672 O PHE B 24 2.412 -14.863 1.248 1.00 0.00 O ATOM 673 CB PHE B 24 5.307 -16.595 1.218 1.00 0.00 C ATOM 674 CG PHE B 24 5.347 -16.352 -0.279 1.00 0.00 C ATOM 675 CD1 PHE B 24 5.261 -15.047 -0.789 1.00 0.00 C ATOM 676 CD2 PHE B 24 5.454 -17.443 -1.163 1.00 0.00 C ATOM 677 CE1 PHE B 24 5.292 -14.825 -2.178 1.00 0.00 C ATOM 678 CE2 PHE B 24 5.480 -17.222 -2.552 1.00 0.00 C ATOM 679 CZ PHE B 24 5.398 -15.914 -3.059 1.00 0.00 C ATOM 0 H PHE B 24 2.657 -17.108 0.207 1.00 0.00 H new ATOM 0 HA PHE B 24 3.987 -17.120 2.831 1.00 0.00 H new ATOM 0 HB2 PHE B 24 5.846 -15.789 1.715 1.00 0.00 H new ATOM 0 HB3 PHE B 24 5.844 -17.518 1.434 1.00 0.00 H new ATOM 0 HD1 PHE B 24 5.171 -14.210 -0.112 1.00 0.00 H new ATOM 0 HD2 PHE B 24 5.516 -18.449 -0.775 1.00 0.00 H new ATOM 0 HE1 PHE B 24 5.234 -13.819 -2.566 1.00 0.00 H new ATOM 0 HE2 PHE B 24 5.563 -18.059 -3.230 1.00 0.00 H new ATOM 0 HZ PHE B 24 5.416 -15.746 -4.126 1.00 0.00 H new