USER MOD reduce.3.24.130724 H: found=0, std=0, add=284, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 284 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= 0.335 X(o=0.33,f=-0.061) USER MOD Single : A 8 THR OG1 : rot -40:sc=0.000377 USER MOD Single : A 9 SER OG : rot 180:sc= 0 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= -0.0549 K(o=-0.055,f=-0.76) USER MOD Single : A 18 ASN : amide:sc= 0 X(o=0,f=-0.32) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : B 5 HIS : no HE2:sc= 0.741 K(o=0.74,f=-2.4!) USER MOD Single : B 9 SER OG : rot 180:sc= 0 USER MOD Single : B 10 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : B 16 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 10 N ILE A 2 3.159 2.014 -4.851 1.00 0.00 N ATOM 11 CA ILE A 2 4.393 1.392 -5.360 1.00 0.00 C ATOM 12 C ILE A 2 5.242 2.319 -6.238 1.00 0.00 C ATOM 13 O ILE A 2 6.461 2.157 -6.285 1.00 0.00 O ATOM 14 CB ILE A 2 4.103 0.034 -6.037 1.00 0.00 C ATOM 15 CG1 ILE A 2 5.440 -0.646 -6.385 1.00 0.00 C ATOM 16 CG2 ILE A 2 3.169 0.188 -7.243 1.00 0.00 C ATOM 17 CD1 ILE A 2 5.347 -2.056 -6.928 1.00 0.00 C ATOM 0 HA ILE A 2 5.014 1.198 -4.485 1.00 0.00 H new ATOM 0 HB ILE A 2 3.565 -0.614 -5.345 1.00 0.00 H new ATOM 0 HG12 ILE A 2 5.958 -0.029 -7.119 1.00 0.00 H new ATOM 0 HG13 ILE A 2 6.060 -0.663 -5.489 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.990 -0.789 -7.691 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.222 0.617 -6.917 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.631 0.846 -7.979 1.00 0.00 H new ATOM 0 HD11 ILE A 2 6.348 -2.432 -7.137 1.00 0.00 H new ATOM 0 HD12 ILE A 2 4.864 -2.698 -6.192 1.00 0.00 H new ATOM 0 HD13 ILE A 2 4.761 -2.054 -7.847 1.00 0.00 H new ATOM 29 N VAL A 3 4.671 3.338 -6.886 1.00 0.00 N ATOM 30 CA VAL A 3 5.466 4.347 -7.622 1.00 0.00 C ATOM 31 C VAL A 3 6.429 5.062 -6.663 1.00 0.00 C ATOM 32 O VAL A 3 7.594 5.292 -6.992 1.00 0.00 O ATOM 33 CB VAL A 3 4.524 5.317 -8.363 1.00 0.00 C ATOM 34 CG1 VAL A 3 5.262 6.484 -9.028 1.00 0.00 C ATOM 35 CG2 VAL A 3 3.759 4.568 -9.465 1.00 0.00 C ATOM 0 H VAL A 3 3.663 3.493 -6.921 1.00 0.00 H new ATOM 0 HA VAL A 3 6.081 3.859 -8.379 1.00 0.00 H new ATOM 0 HB VAL A 3 3.852 5.719 -7.605 1.00 0.00 H new ATOM 0 HG11 VAL A 3 4.543 7.129 -9.532 1.00 0.00 H new ATOM 0 HG12 VAL A 3 5.795 7.057 -8.269 1.00 0.00 H new ATOM 0 HG13 VAL A 3 5.974 6.096 -9.756 1.00 0.00 H new ATOM 0 HG21 VAL A 3 3.096 5.261 -9.983 1.00 0.00 H new ATOM 0 HG22 VAL A 3 4.468 4.144 -10.176 1.00 0.00 H new ATOM 0 HG23 VAL A 3 3.170 3.767 -9.019 1.00 0.00 H new ATOM 45 N GLU A 4 5.990 5.284 -5.423 1.00 0.00 N ATOM 46 CA GLU A 4 6.794 5.823 -4.319 1.00 0.00 C ATOM 47 C GLU A 4 7.769 4.794 -3.695 1.00 0.00 C ATOM 48 O GLU A 4 8.594 5.162 -2.855 1.00 0.00 O ATOM 49 CB GLU A 4 5.881 6.409 -3.222 1.00 0.00 C ATOM 50 CG GLU A 4 4.737 7.303 -3.731 1.00 0.00 C ATOM 51 CD GLU A 4 3.425 6.512 -3.864 1.00 0.00 C ATOM 52 OE1 GLU A 4 3.281 5.703 -4.812 1.00 0.00 O ATOM 53 OE2 GLU A 4 2.546 6.644 -2.981 1.00 0.00 O ATOM 0 H GLU A 4 5.028 5.086 -5.147 1.00 0.00 H new ATOM 0 HA GLU A 4 7.409 6.610 -4.756 1.00 0.00 H new ATOM 0 HB2 GLU A 4 5.451 5.586 -2.651 1.00 0.00 H new ATOM 0 HB3 GLU A 4 6.495 6.989 -2.532 1.00 0.00 H new ATOM 0 HG2 GLU A 4 4.593 8.138 -3.045 1.00 0.00 H new ATOM 0 HG3 GLU A 4 5.007 7.728 -4.698 1.00 0.00 H new ATOM 60 N GLN A 5 7.696 3.517 -4.099 1.00 0.00 N ATOM 61 CA GLN A 5 8.554 2.418 -3.629 1.00 0.00 C ATOM 62 C GLN A 5 9.633 2.022 -4.648 1.00 0.00 C ATOM 63 O GLN A 5 10.791 1.863 -4.262 1.00 0.00 O ATOM 64 CB GLN A 5 7.686 1.198 -3.255 1.00 0.00 C ATOM 65 CG GLN A 5 8.491 0.039 -2.638 1.00 0.00 C ATOM 66 CD GLN A 5 9.278 0.404 -1.378 1.00 0.00 C ATOM 67 OE1 GLN A 5 8.801 0.286 -0.258 1.00 0.00 O ATOM 68 NE2 GLN A 5 10.510 0.856 -1.500 1.00 0.00 N ATOM 0 H GLN A 5 7.011 3.209 -4.789 1.00 0.00 H new ATOM 0 HA GLN A 5 9.082 2.777 -2.746 1.00 0.00 H new ATOM 0 HB2 GLN A 5 6.917 1.512 -2.550 1.00 0.00 H new ATOM 0 HB3 GLN A 5 7.173 0.839 -4.147 1.00 0.00 H new ATOM 0 HG2 GLN A 5 7.805 -0.774 -2.398 1.00 0.00 H new ATOM 0 HG3 GLN A 5 9.186 -0.341 -3.387 1.00 0.00 H new ATOM 0 HE21 GLN A 5 10.925 0.961 -2.426 1.00 0.00 H new ATOM 0 HE22 GLN A 5 11.048 1.100 -0.669 1.00 0.00 H new ATOM 77 N CYS A 6 9.249 1.824 -5.914 1.00 0.00 N ATOM 78 CA CYS A 6 10.090 1.240 -6.964 1.00 0.00 C ATOM 79 C CYS A 6 10.537 2.231 -8.049 1.00 0.00 C ATOM 80 O CYS A 6 11.589 2.022 -8.654 1.00 0.00 O ATOM 81 CB CYS A 6 9.321 0.085 -7.616 1.00 0.00 C ATOM 82 SG CYS A 6 9.087 -1.404 -6.614 1.00 0.00 S ATOM 0 H CYS A 6 8.317 2.073 -6.246 1.00 0.00 H new ATOM 0 HA CYS A 6 11.005 0.901 -6.479 1.00 0.00 H new ATOM 0 HB2 CYS A 6 8.339 0.454 -7.911 1.00 0.00 H new ATOM 0 HB3 CYS A 6 9.843 -0.198 -8.530 1.00 0.00 H new ATOM 87 N CYS A 7 9.771 3.296 -8.328 1.00 0.00 N ATOM 88 CA CYS A 7 10.113 4.226 -9.413 1.00 0.00 C ATOM 89 C CYS A 7 10.959 5.409 -8.906 1.00 0.00 C ATOM 90 O CYS A 7 12.003 5.718 -9.482 1.00 0.00 O ATOM 91 CB CYS A 7 8.838 4.645 -10.150 1.00 0.00 C ATOM 92 SG CYS A 7 9.110 5.718 -11.588 1.00 0.00 S ATOM 0 H CYS A 7 8.918 3.533 -7.822 1.00 0.00 H new ATOM 0 HA CYS A 7 10.751 3.721 -10.138 1.00 0.00 H new ATOM 0 HB2 CYS A 7 8.313 3.748 -10.478 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.182 5.160 -9.448 1.00 0.00 H new ATOM 97 N THR A 8 10.568 6.025 -7.781 1.00 0.00 N ATOM 98 CA THR A 8 11.323 7.135 -7.158 1.00 0.00 C ATOM 99 C THR A 8 12.502 6.673 -6.274 1.00 0.00 C ATOM 100 O THR A 8 13.396 7.466 -5.966 1.00 0.00 O ATOM 101 CB THR A 8 10.359 8.068 -6.404 1.00 0.00 C ATOM 102 OG1 THR A 8 10.913 9.361 -6.275 1.00 0.00 O ATOM 103 CG2 THR A 8 9.995 7.563 -5.010 1.00 0.00 C ATOM 0 H THR A 8 9.720 5.772 -7.273 1.00 0.00 H new ATOM 0 HA THR A 8 11.794 7.694 -7.967 1.00 0.00 H new ATOM 0 HB THR A 8 9.449 8.093 -7.004 1.00 0.00 H new ATOM 0 HG1 THR A 8 11.871 9.289 -6.082 1.00 0.00 H new ATOM 0 HG21 THR A 8 9.313 8.268 -4.534 1.00 0.00 H new ATOM 0 HG22 THR A 8 9.512 6.589 -5.090 1.00 0.00 H new ATOM 0 HG23 THR A 8 10.899 7.471 -4.409 1.00 0.00 H new ATOM 111 N SER A 9 12.535 5.383 -5.912 1.00 0.00 N ATOM 112 CA SER A 9 13.541 4.733 -5.051 1.00 0.00 C ATOM 113 C SER A 9 13.816 3.290 -5.508 1.00 0.00 C ATOM 114 O SER A 9 13.023 2.717 -6.251 1.00 0.00 O ATOM 115 CB SER A 9 13.033 4.694 -3.603 1.00 0.00 C ATOM 116 OG SER A 9 12.965 5.997 -3.043 1.00 0.00 O ATOM 0 H SER A 9 11.822 4.726 -6.228 1.00 0.00 H new ATOM 0 HA SER A 9 14.463 5.311 -5.120 1.00 0.00 H new ATOM 0 HB2 SER A 9 12.046 4.232 -3.574 1.00 0.00 H new ATOM 0 HB3 SER A 9 13.694 4.071 -3.000 1.00 0.00 H new ATOM 0 HG SER A 9 12.637 5.940 -2.121 1.00 0.00 H new ATOM 122 N ILE A 10 14.901 2.662 -5.034 1.00 0.00 N ATOM 123 CA ILE A 10 15.140 1.217 -5.232 1.00 0.00 C ATOM 124 C ILE A 10 14.134 0.392 -4.408 1.00 0.00 C ATOM 125 O ILE A 10 13.809 0.744 -3.271 1.00 0.00 O ATOM 126 CB ILE A 10 16.611 0.834 -4.907 1.00 0.00 C ATOM 127 CG1 ILE A 10 17.559 1.552 -5.895 1.00 0.00 C ATOM 128 CG2 ILE A 10 16.814 -0.696 -4.915 1.00 0.00 C ATOM 129 CD1 ILE A 10 19.052 1.230 -5.733 1.00 0.00 C ATOM 0 H ILE A 10 15.635 3.133 -4.506 1.00 0.00 H new ATOM 0 HA ILE A 10 14.982 0.983 -6.285 1.00 0.00 H new ATOM 0 HB ILE A 10 16.850 1.166 -3.897 1.00 0.00 H new ATOM 0 HG12 ILE A 10 17.258 1.296 -6.911 1.00 0.00 H new ATOM 0 HG13 ILE A 10 17.423 2.628 -5.784 1.00 0.00 H new ATOM 0 HG21 ILE A 10 17.854 -0.926 -4.684 1.00 0.00 H new ATOM 0 HG22 ILE A 10 16.166 -1.153 -4.167 1.00 0.00 H new ATOM 0 HG23 ILE A 10 16.565 -1.091 -5.900 1.00 0.00 H new ATOM 0 HD11 ILE A 10 19.627 1.786 -6.474 1.00 0.00 H new ATOM 0 HD12 ILE A 10 19.379 1.514 -4.733 1.00 0.00 H new ATOM 0 HD13 ILE A 10 19.211 0.161 -5.877 1.00 0.00 H new ATOM 141 N CYS A 11 13.685 -0.741 -4.961 1.00 0.00 N ATOM 142 CA CYS A 11 12.863 -1.736 -4.265 1.00 0.00 C ATOM 143 C CYS A 11 13.379 -3.174 -4.469 1.00 0.00 C ATOM 144 O CYS A 11 14.317 -3.414 -5.231 1.00 0.00 O ATOM 145 CB CYS A 11 11.402 -1.567 -4.703 1.00 0.00 C ATOM 146 SG CYS A 11 10.969 -2.142 -6.363 1.00 0.00 S ATOM 0 H CYS A 11 13.888 -0.997 -5.927 1.00 0.00 H new ATOM 0 HA CYS A 11 12.931 -1.562 -3.191 1.00 0.00 H new ATOM 0 HB2 CYS A 11 10.771 -2.094 -3.987 1.00 0.00 H new ATOM 0 HB3 CYS A 11 11.148 -0.509 -4.634 1.00 0.00 H new ATOM 151 N SER A 12 12.761 -4.125 -3.762 1.00 0.00 N ATOM 152 CA SER A 12 13.093 -5.555 -3.774 1.00 0.00 C ATOM 153 C SER A 12 11.838 -6.430 -3.804 1.00 0.00 C ATOM 154 O SER A 12 10.729 -5.949 -3.553 1.00 0.00 O ATOM 155 CB SER A 12 13.916 -5.900 -2.522 1.00 0.00 C ATOM 156 OG SER A 12 13.115 -5.762 -1.360 1.00 0.00 O ATOM 0 H SER A 12 11.982 -3.911 -3.139 1.00 0.00 H new ATOM 0 HA SER A 12 13.668 -5.755 -4.678 1.00 0.00 H new ATOM 0 HB2 SER A 12 14.293 -6.920 -2.595 1.00 0.00 H new ATOM 0 HB3 SER A 12 14.784 -5.244 -2.455 1.00 0.00 H new ATOM 0 HG SER A 12 13.647 -5.985 -0.568 1.00 0.00 H new ATOM 162 N LEU A 13 12.010 -7.737 -4.024 1.00 0.00 N ATOM 163 CA LEU A 13 10.957 -8.747 -3.877 1.00 0.00 C ATOM 164 C LEU A 13 10.253 -8.680 -2.507 1.00 0.00 C ATOM 165 O LEU A 13 9.042 -8.888 -2.433 1.00 0.00 O ATOM 166 CB LEU A 13 11.526 -10.142 -4.218 1.00 0.00 C ATOM 167 CG LEU A 13 12.495 -10.761 -3.184 1.00 0.00 C ATOM 168 CD1 LEU A 13 11.762 -11.631 -2.157 1.00 0.00 C ATOM 169 CD2 LEU A 13 13.505 -11.669 -3.887 1.00 0.00 C ATOM 0 H LEU A 13 12.904 -8.131 -4.316 1.00 0.00 H new ATOM 0 HA LEU A 13 10.163 -8.532 -4.592 1.00 0.00 H new ATOM 0 HB2 LEU A 13 10.690 -10.828 -4.356 1.00 0.00 H new ATOM 0 HB3 LEU A 13 12.044 -10.075 -5.175 1.00 0.00 H new ATOM 0 HG LEU A 13 12.983 -9.926 -2.681 1.00 0.00 H new ATOM 0 HD11 LEU A 13 12.482 -12.045 -1.451 1.00 0.00 H new ATOM 0 HD12 LEU A 13 11.034 -11.024 -1.619 1.00 0.00 H new ATOM 0 HD13 LEU A 13 11.248 -12.444 -2.670 1.00 0.00 H new ATOM 0 HD21 LEU A 13 14.182 -12.099 -3.149 1.00 0.00 H new ATOM 0 HD22 LEU A 13 12.976 -12.469 -4.405 1.00 0.00 H new ATOM 0 HD23 LEU A 13 14.077 -11.086 -4.609 1.00 0.00 H new ATOM 181 N TYR A 14 10.971 -8.289 -1.444 1.00 0.00 N ATOM 182 CA TYR A 14 10.414 -8.163 -0.089 1.00 0.00 C ATOM 183 C TYR A 14 9.467 -6.958 0.059 1.00 0.00 C ATOM 184 O TYR A 14 8.624 -6.947 0.961 1.00 0.00 O ATOM 185 CB TYR A 14 11.558 -8.083 0.930 1.00 0.00 C ATOM 186 CG TYR A 14 12.513 -9.264 0.881 1.00 0.00 C ATOM 187 CD1 TYR A 14 12.141 -10.492 1.460 1.00 0.00 C ATOM 188 CD2 TYR A 14 13.767 -9.137 0.252 1.00 0.00 C ATOM 189 CE1 TYR A 14 13.020 -11.593 1.418 1.00 0.00 C ATOM 190 CE2 TYR A 14 14.647 -10.235 0.203 1.00 0.00 C ATOM 191 CZ TYR A 14 14.277 -11.468 0.785 1.00 0.00 C ATOM 192 OH TYR A 14 15.138 -12.524 0.734 1.00 0.00 O ATOM 0 H TYR A 14 11.961 -8.050 -1.501 1.00 0.00 H new ATOM 0 HA TYR A 14 9.810 -9.050 0.102 1.00 0.00 H new ATOM 0 HB2 TYR A 14 12.121 -7.166 0.757 1.00 0.00 H new ATOM 0 HB3 TYR A 14 11.134 -8.013 1.932 1.00 0.00 H new ATOM 0 HD1 TYR A 14 11.178 -10.591 1.938 1.00 0.00 H new ATOM 0 HD2 TYR A 14 14.054 -8.196 -0.193 1.00 0.00 H new ATOM 0 HE1 TYR A 14 12.733 -12.531 1.869 1.00 0.00 H new ATOM 0 HE2 TYR A 14 15.607 -10.134 -0.281 1.00 0.00 H new ATOM 0 HH TYR A 14 15.954 -12.258 0.260 1.00 0.00 H new ATOM 202 N GLN A 15 9.556 -5.975 -0.844 1.00 0.00 N ATOM 203 CA GLN A 15 8.595 -4.869 -0.965 1.00 0.00 C ATOM 204 C GLN A 15 7.518 -5.167 -2.016 1.00 0.00 C ATOM 205 O GLN A 15 6.345 -4.870 -1.800 1.00 0.00 O ATOM 206 CB GLN A 15 9.327 -3.554 -1.293 1.00 0.00 C ATOM 207 CG GLN A 15 10.416 -3.160 -0.283 1.00 0.00 C ATOM 208 CD GLN A 15 9.928 -2.939 1.153 1.00 0.00 C ATOM 209 OE1 GLN A 15 8.746 -2.836 1.455 1.00 0.00 O ATOM 210 NE2 GLN A 15 10.833 -2.847 2.106 1.00 0.00 N ATOM 0 H GLN A 15 10.313 -5.924 -1.526 1.00 0.00 H new ATOM 0 HA GLN A 15 8.092 -4.760 -0.004 1.00 0.00 H new ATOM 0 HB2 GLN A 15 9.780 -3.642 -2.280 1.00 0.00 H new ATOM 0 HB3 GLN A 15 8.594 -2.749 -1.349 1.00 0.00 H new ATOM 0 HG2 GLN A 15 11.179 -3.938 -0.274 1.00 0.00 H new ATOM 0 HG3 GLN A 15 10.897 -2.246 -0.631 1.00 0.00 H new ATOM 0 HE21 GLN A 15 11.824 -2.930 1.878 1.00 0.00 H new ATOM 0 HE22 GLN A 15 10.543 -2.693 3.072 1.00 0.00 H new ATOM 219 N LEU A 16 7.885 -5.799 -3.133 1.00 0.00 N ATOM 220 CA LEU A 16 6.982 -6.138 -4.240 1.00 0.00 C ATOM 221 C LEU A 16 5.837 -7.084 -3.814 1.00 0.00 C ATOM 222 O LEU A 16 4.708 -6.906 -4.267 1.00 0.00 O ATOM 223 CB LEU A 16 7.840 -6.715 -5.387 1.00 0.00 C ATOM 224 CG LEU A 16 8.661 -5.673 -6.168 1.00 0.00 C ATOM 225 CD1 LEU A 16 9.749 -6.335 -7.012 1.00 0.00 C ATOM 226 CD2 LEU A 16 7.774 -4.890 -7.129 1.00 0.00 C ATOM 0 H LEU A 16 8.846 -6.099 -3.299 1.00 0.00 H new ATOM 0 HA LEU A 16 6.470 -5.238 -4.582 1.00 0.00 H new ATOM 0 HB2 LEU A 16 8.522 -7.458 -4.973 1.00 0.00 H new ATOM 0 HB3 LEU A 16 7.185 -7.237 -6.084 1.00 0.00 H new ATOM 0 HG LEU A 16 9.106 -5.014 -5.422 1.00 0.00 H new ATOM 0 HD11 LEU A 16 10.309 -5.570 -7.550 1.00 0.00 H new ATOM 0 HD12 LEU A 16 10.426 -6.890 -6.363 1.00 0.00 H new ATOM 0 HD13 LEU A 16 9.290 -7.018 -7.727 1.00 0.00 H new ATOM 0 HD21 LEU A 16 8.378 -4.160 -7.669 1.00 0.00 H new ATOM 0 HD22 LEU A 16 7.313 -5.576 -7.839 1.00 0.00 H new ATOM 0 HD23 LEU A 16 6.996 -4.373 -6.567 1.00 0.00 H new ATOM 238 N GLU A 17 6.065 -8.009 -2.873 1.00 0.00 N ATOM 239 CA GLU A 17 4.996 -8.843 -2.292 1.00 0.00 C ATOM 240 C GLU A 17 3.872 -8.057 -1.587 1.00 0.00 C ATOM 241 O GLU A 17 2.755 -8.570 -1.460 1.00 0.00 O ATOM 242 CB GLU A 17 5.586 -9.856 -1.296 1.00 0.00 C ATOM 243 CG GLU A 17 6.314 -10.996 -2.010 1.00 0.00 C ATOM 244 CD GLU A 17 6.638 -12.147 -1.040 1.00 0.00 C ATOM 245 OE1 GLU A 17 7.605 -12.034 -0.245 1.00 0.00 O ATOM 246 OE2 GLU A 17 5.920 -13.178 -1.056 1.00 0.00 O ATOM 0 H GLU A 17 6.991 -8.203 -2.492 1.00 0.00 H new ATOM 0 HA GLU A 17 4.540 -9.344 -3.146 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.278 -9.346 -0.626 1.00 0.00 H new ATOM 0 HB3 GLU A 17 4.787 -10.266 -0.678 1.00 0.00 H new ATOM 0 HG2 GLU A 17 5.697 -11.369 -2.827 1.00 0.00 H new ATOM 0 HG3 GLU A 17 7.236 -10.620 -2.453 1.00 0.00 H new ATOM 253 N ASN A 18 4.109 -6.806 -1.169 1.00 0.00 N ATOM 254 CA ASN A 18 3.122 -5.984 -0.459 1.00 0.00 C ATOM 255 C ASN A 18 1.989 -5.459 -1.370 1.00 0.00 C ATOM 256 O ASN A 18 1.042 -4.853 -0.865 1.00 0.00 O ATOM 257 CB ASN A 18 3.847 -4.842 0.284 1.00 0.00 C ATOM 258 CG ASN A 18 4.833 -5.315 1.341 1.00 0.00 C ATOM 259 OD1 ASN A 18 4.707 -6.384 1.927 1.00 0.00 O ATOM 260 ND2 ASN A 18 5.840 -4.529 1.649 1.00 0.00 N ATOM 0 H ASN A 18 5.000 -6.333 -1.316 1.00 0.00 H new ATOM 0 HA ASN A 18 2.619 -6.622 0.268 1.00 0.00 H new ATOM 0 HB2 ASN A 18 4.378 -4.229 -0.444 1.00 0.00 H new ATOM 0 HB3 ASN A 18 3.103 -4.201 0.758 1.00 0.00 H new ATOM 0 HD21 ASN A 18 6.506 -4.811 2.368 1.00 0.00 H new ATOM 0 HD22 ASN A 18 5.956 -3.637 1.169 1.00 0.00 H new ATOM 267 N TYR A 19 2.066 -5.701 -2.689 1.00 0.00 N ATOM 268 CA TYR A 19 1.106 -5.204 -3.689 1.00 0.00 C ATOM 269 C TYR A 19 0.363 -6.319 -4.458 1.00 0.00 C ATOM 270 O TYR A 19 -0.407 -6.028 -5.376 1.00 0.00 O ATOM 271 CB TYR A 19 1.807 -4.205 -4.627 1.00 0.00 C ATOM 272 CG TYR A 19 2.609 -3.132 -3.915 1.00 0.00 C ATOM 273 CD1 TYR A 19 1.964 -2.011 -3.356 1.00 0.00 C ATOM 274 CD2 TYR A 19 4.003 -3.282 -3.782 1.00 0.00 C ATOM 275 CE1 TYR A 19 2.710 -1.060 -2.632 1.00 0.00 C ATOM 276 CE2 TYR A 19 4.751 -2.334 -3.063 1.00 0.00 C ATOM 277 CZ TYR A 19 4.102 -1.226 -2.475 1.00 0.00 C ATOM 278 OH TYR A 19 4.808 -0.313 -1.760 1.00 0.00 O ATOM 0 H TYR A 19 2.814 -6.260 -3.099 1.00 0.00 H new ATOM 0 HA TYR A 19 0.314 -4.686 -3.148 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.471 -4.756 -5.293 1.00 0.00 H new ATOM 0 HB3 TYR A 19 1.055 -3.724 -5.253 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.899 -1.881 -3.482 1.00 0.00 H new ATOM 0 HD2 TYR A 19 4.499 -4.128 -4.234 1.00 0.00 H new ATOM 0 HE1 TYR A 19 2.216 -0.204 -2.197 1.00 0.00 H new ATOM 0 HE2 TYR A 19 5.820 -2.453 -2.960 1.00 0.00 H new ATOM 0 HH TYR A 19 5.754 -0.570 -1.744 1.00 0.00 H new ATOM 288 N CYS A 20 0.562 -7.594 -4.104 1.00 0.00 N ATOM 289 CA CYS A 20 -0.086 -8.727 -4.781 1.00 0.00 C ATOM 290 C CYS A 20 -1.586 -8.874 -4.449 1.00 0.00 C ATOM 291 O CYS A 20 -2.073 -8.378 -3.426 1.00 0.00 O ATOM 292 CB CYS A 20 0.665 -10.031 -4.485 1.00 0.00 C ATOM 293 SG CYS A 20 2.410 -10.021 -4.958 1.00 0.00 S ATOM 0 H CYS A 20 1.177 -7.871 -3.339 1.00 0.00 H new ATOM 0 HA CYS A 20 -0.035 -8.512 -5.848 1.00 0.00 H new ATOM 0 HB2 CYS A 20 0.593 -10.242 -3.418 1.00 0.00 H new ATOM 0 HB3 CYS A 20 0.166 -10.848 -5.006 1.00 0.00 H new ATOM 383 N HIS B 5 16.050 0.920 -9.566 1.00 0.00 N ATOM 384 CA HIS B 5 14.776 1.578 -9.887 1.00 0.00 C ATOM 385 C HIS B 5 14.035 0.816 -10.999 1.00 0.00 C ATOM 386 O HIS B 5 14.639 0.346 -11.965 1.00 0.00 O ATOM 387 CB HIS B 5 14.986 3.040 -10.306 1.00 0.00 C ATOM 388 CG HIS B 5 15.413 3.971 -9.194 1.00 0.00 C ATOM 389 ND1 HIS B 5 14.770 5.125 -8.816 1.00 0.00 N ATOM 390 CD2 HIS B 5 16.547 3.877 -8.434 1.00 0.00 C ATOM 391 CE1 HIS B 5 15.511 5.725 -7.870 1.00 0.00 C ATOM 392 NE2 HIS B 5 16.601 4.992 -7.589 1.00 0.00 N ATOM 0 HA HIS B 5 14.168 1.567 -8.982 1.00 0.00 H new ATOM 0 HB2 HIS B 5 15.738 3.071 -11.094 1.00 0.00 H new ATOM 0 HB3 HIS B 5 14.058 3.415 -10.737 1.00 0.00 H new ATOM 0 HD1 HIS B 5 13.884 5.467 -9.189 1.00 0.00 H new ATOM 0 HD2 HIS B 5 17.275 3.080 -8.478 1.00 0.00 H new ATOM 0 HE1 HIS B 5 15.265 6.666 -7.401 1.00 0.00 H new ATOM 400 N LEU B 6 12.715 0.736 -10.864 1.00 0.00 N ATOM 401 CA LEU B 6 11.771 0.110 -11.796 1.00 0.00 C ATOM 402 C LEU B 6 10.535 1.021 -11.935 1.00 0.00 C ATOM 403 O LEU B 6 9.805 1.234 -10.969 1.00 0.00 O ATOM 404 CB LEU B 6 11.372 -1.292 -11.274 1.00 0.00 C ATOM 405 CG LEU B 6 12.522 -2.298 -11.059 1.00 0.00 C ATOM 406 CD1 LEU B 6 12.001 -3.509 -10.290 1.00 0.00 C ATOM 407 CD2 LEU B 6 13.130 -2.805 -12.368 1.00 0.00 C ATOM 0 H LEU B 6 12.242 1.130 -10.051 1.00 0.00 H new ATOM 0 HA LEU B 6 12.233 -0.015 -12.776 1.00 0.00 H new ATOM 0 HB2 LEU B 6 10.846 -1.167 -10.327 1.00 0.00 H new ATOM 0 HB3 LEU B 6 10.663 -1.729 -11.977 1.00 0.00 H new ATOM 0 HG LEU B 6 13.297 -1.766 -10.507 1.00 0.00 H new ATOM 0 HD11 LEU B 6 12.813 -4.220 -10.138 1.00 0.00 H new ATOM 0 HD12 LEU B 6 11.614 -3.187 -9.323 1.00 0.00 H new ATOM 0 HD13 LEU B 6 11.203 -3.986 -10.859 1.00 0.00 H new ATOM 0 HD21 LEU B 6 13.933 -3.509 -12.148 1.00 0.00 H new ATOM 0 HD22 LEU B 6 12.361 -3.305 -12.957 1.00 0.00 H new ATOM 0 HD23 LEU B 6 13.530 -1.963 -12.933 1.00 0.00 H new ATOM 419 N CYS B 7 10.300 1.555 -13.135 1.00 0.00 N ATOM 420 CA CYS B 7 9.157 2.420 -13.455 1.00 0.00 C ATOM 421 C CYS B 7 8.257 1.774 -14.523 1.00 0.00 C ATOM 422 O CYS B 7 8.737 1.049 -15.397 1.00 0.00 O ATOM 423 CB CYS B 7 9.664 3.790 -13.925 1.00 0.00 C ATOM 424 SG CYS B 7 10.556 4.792 -12.702 1.00 0.00 S ATOM 0 H CYS B 7 10.914 1.395 -13.934 1.00 0.00 H new ATOM 0 HA CYS B 7 8.555 2.553 -12.556 1.00 0.00 H new ATOM 0 HB2 CYS B 7 10.320 3.635 -14.781 1.00 0.00 H new ATOM 0 HB3 CYS B 7 8.809 4.366 -14.279 1.00 0.00 H new ATOM 429 N GLY B 8 6.953 2.064 -14.472 1.00 0.00 N ATOM 430 CA GLY B 8 5.988 1.703 -15.526 1.00 0.00 C ATOM 431 C GLY B 8 5.976 0.206 -15.864 1.00 0.00 C ATOM 432 O GLY B 8 5.666 -0.629 -15.016 1.00 0.00 O ATOM 0 H GLY B 8 6.529 2.562 -13.690 1.00 0.00 H new ATOM 0 HA2 GLY B 8 4.989 2.003 -15.210 1.00 0.00 H new ATOM 0 HA3 GLY B 8 6.220 2.268 -16.428 1.00 0.00 H new ATOM 436 N SER B 9 6.352 -0.138 -17.099 1.00 0.00 N ATOM 437 CA SER B 9 6.437 -1.525 -17.588 1.00 0.00 C ATOM 438 C SER B 9 7.412 -2.402 -16.786 1.00 0.00 C ATOM 439 O SER B 9 7.131 -3.578 -16.555 1.00 0.00 O ATOM 440 CB SER B 9 6.837 -1.532 -19.067 1.00 0.00 C ATOM 441 OG SER B 9 8.035 -0.798 -19.275 1.00 0.00 O ATOM 0 H SER B 9 6.612 0.551 -17.805 1.00 0.00 H new ATOM 0 HA SER B 9 5.446 -1.959 -17.456 1.00 0.00 H new ATOM 0 HB2 SER B 9 6.972 -2.559 -19.406 1.00 0.00 H new ATOM 0 HB3 SER B 9 6.034 -1.102 -19.666 1.00 0.00 H new ATOM 0 HG SER B 9 8.270 -0.819 -20.226 1.00 0.00 H new ATOM 447 N HIS B 10 8.527 -1.840 -16.299 1.00 0.00 N ATOM 448 CA HIS B 10 9.499 -2.560 -15.470 1.00 0.00 C ATOM 449 C HIS B 10 8.928 -2.868 -14.082 1.00 0.00 C ATOM 450 O HIS B 10 9.140 -3.955 -13.543 1.00 0.00 O ATOM 451 CB HIS B 10 10.784 -1.731 -15.333 1.00 0.00 C ATOM 452 CG HIS B 10 11.583 -1.606 -16.601 1.00 0.00 C ATOM 453 ND1 HIS B 10 12.745 -2.285 -16.890 1.00 0.00 N ATOM 454 CD2 HIS B 10 11.342 -0.758 -17.651 1.00 0.00 C ATOM 455 CE1 HIS B 10 13.201 -1.858 -18.079 1.00 0.00 C ATOM 456 NE2 HIS B 10 12.375 -0.925 -18.590 1.00 0.00 N ATOM 0 H HIS B 10 8.780 -0.867 -16.471 1.00 0.00 H new ATOM 0 HA HIS B 10 9.726 -3.507 -15.960 1.00 0.00 H new ATOM 0 HB2 HIS B 10 10.522 -0.732 -14.984 1.00 0.00 H new ATOM 0 HB3 HIS B 10 11.413 -2.182 -14.565 1.00 0.00 H new ATOM 0 HD2 HIS B 10 10.506 -0.081 -17.741 1.00 0.00 H new ATOM 0 HE1 HIS B 10 14.102 -2.212 -18.557 1.00 0.00 H new ATOM 0 HE2 HIS B 10 12.478 -0.437 -19.480 1.00 0.00 H new ATOM 464 N LEU B 11 8.164 -1.924 -13.523 1.00 0.00 N ATOM 465 CA LEU B 11 7.505 -2.051 -12.224 1.00 0.00 C ATOM 466 C LEU B 11 6.465 -3.176 -12.252 1.00 0.00 C ATOM 467 O LEU B 11 6.495 -4.046 -11.383 1.00 0.00 O ATOM 468 CB LEU B 11 6.922 -0.675 -11.857 1.00 0.00 C ATOM 469 CG LEU B 11 6.140 -0.579 -10.533 1.00 0.00 C ATOM 470 CD1 LEU B 11 6.178 0.880 -10.062 1.00 0.00 C ATOM 471 CD2 LEU B 11 4.664 -0.956 -10.696 1.00 0.00 C ATOM 0 H LEU B 11 7.984 -1.028 -13.975 1.00 0.00 H new ATOM 0 HA LEU B 11 8.212 -2.339 -11.446 1.00 0.00 H new ATOM 0 HB2 LEU B 11 7.742 0.042 -11.819 1.00 0.00 H new ATOM 0 HB3 LEU B 11 6.261 -0.360 -12.665 1.00 0.00 H new ATOM 0 HG LEU B 11 6.602 -1.269 -9.827 1.00 0.00 H new ATOM 0 HD11 LEU B 11 5.630 0.974 -9.124 1.00 0.00 H new ATOM 0 HD12 LEU B 11 7.213 1.186 -9.910 1.00 0.00 H new ATOM 0 HD13 LEU B 11 5.718 1.518 -10.817 1.00 0.00 H new ATOM 0 HD21 LEU B 11 4.159 -0.872 -9.734 1.00 0.00 H new ATOM 0 HD22 LEU B 11 4.194 -0.283 -11.413 1.00 0.00 H new ATOM 0 HD23 LEU B 11 4.588 -1.982 -11.057 1.00 0.00 H new ATOM 483 N VAL B 12 5.581 -3.202 -13.257 1.00 0.00 N ATOM 484 CA VAL B 12 4.507 -4.210 -13.321 1.00 0.00 C ATOM 485 C VAL B 12 5.017 -5.600 -13.691 1.00 0.00 C ATOM 486 O VAL B 12 4.519 -6.586 -13.154 1.00 0.00 O ATOM 487 CB VAL B 12 3.350 -3.807 -14.250 1.00 0.00 C ATOM 488 CG1 VAL B 12 2.633 -2.565 -13.709 1.00 0.00 C ATOM 489 CG2 VAL B 12 3.758 -3.565 -15.704 1.00 0.00 C ATOM 0 H VAL B 12 5.585 -2.542 -14.035 1.00 0.00 H new ATOM 0 HA VAL B 12 4.115 -4.254 -12.305 1.00 0.00 H new ATOM 0 HB VAL B 12 2.679 -4.666 -14.258 1.00 0.00 H new ATOM 0 HG11 VAL B 12 1.817 -2.295 -14.380 1.00 0.00 H new ATOM 0 HG12 VAL B 12 2.232 -2.779 -12.718 1.00 0.00 H new ATOM 0 HG13 VAL B 12 3.339 -1.737 -13.644 1.00 0.00 H new ATOM 0 HG21 VAL B 12 2.880 -3.286 -16.287 1.00 0.00 H new ATOM 0 HG22 VAL B 12 4.493 -2.761 -15.747 1.00 0.00 H new ATOM 0 HG23 VAL B 12 4.192 -4.476 -16.116 1.00 0.00 H new ATOM 499 N GLU B 13 6.045 -5.702 -14.536 1.00 0.00 N ATOM 500 CA GLU B 13 6.661 -6.988 -14.889 1.00 0.00 C ATOM 501 C GLU B 13 7.346 -7.634 -13.672 1.00 0.00 C ATOM 502 O GLU B 13 7.138 -8.816 -13.395 1.00 0.00 O ATOM 503 CB GLU B 13 7.640 -6.788 -16.056 1.00 0.00 C ATOM 504 CG GLU B 13 8.240 -8.108 -16.552 1.00 0.00 C ATOM 505 CD GLU B 13 9.114 -7.883 -17.799 1.00 0.00 C ATOM 506 OE1 GLU B 13 10.329 -7.607 -17.653 1.00 0.00 O ATOM 507 OE2 GLU B 13 8.594 -7.991 -18.938 1.00 0.00 O ATOM 0 H GLU B 13 6.475 -4.899 -14.995 1.00 0.00 H new ATOM 0 HA GLU B 13 5.880 -7.678 -15.209 1.00 0.00 H new ATOM 0 HB2 GLU B 13 7.123 -6.296 -16.880 1.00 0.00 H new ATOM 0 HB3 GLU B 13 8.444 -6.123 -15.741 1.00 0.00 H new ATOM 0 HG2 GLU B 13 8.839 -8.559 -15.761 1.00 0.00 H new ATOM 0 HG3 GLU B 13 7.440 -8.810 -16.786 1.00 0.00 H new ATOM 514 N ALA B 14 8.099 -6.846 -12.898 1.00 0.00 N ATOM 515 CA ALA B 14 8.735 -7.305 -11.668 1.00 0.00 C ATOM 516 C ALA B 14 7.712 -7.672 -10.581 1.00 0.00 C ATOM 517 O ALA B 14 7.832 -8.723 -9.954 1.00 0.00 O ATOM 518 CB ALA B 14 9.679 -6.207 -11.181 1.00 0.00 C ATOM 0 H ALA B 14 8.283 -5.866 -13.112 1.00 0.00 H new ATOM 0 HA ALA B 14 9.291 -8.219 -11.878 1.00 0.00 H new ATOM 0 HB1 ALA B 14 10.167 -6.528 -10.261 1.00 0.00 H new ATOM 0 HB2 ALA B 14 10.434 -6.012 -11.943 1.00 0.00 H new ATOM 0 HB3 ALA B 14 9.111 -5.296 -10.992 1.00 0.00 H new ATOM 524 N LEU B 15 6.673 -6.852 -10.391 1.00 0.00 N ATOM 525 CA LEU B 15 5.596 -7.099 -9.438 1.00 0.00 C ATOM 526 C LEU B 15 4.824 -8.382 -9.803 1.00 0.00 C ATOM 527 O LEU B 15 4.662 -9.257 -8.954 1.00 0.00 O ATOM 528 CB LEU B 15 4.743 -5.815 -9.371 1.00 0.00 C ATOM 529 CG LEU B 15 3.435 -5.909 -8.587 1.00 0.00 C ATOM 530 CD1 LEU B 15 3.644 -6.388 -7.154 1.00 0.00 C ATOM 531 CD2 LEU B 15 2.766 -4.537 -8.543 1.00 0.00 C ATOM 0 H LEU B 15 6.559 -5.981 -10.909 1.00 0.00 H new ATOM 0 HA LEU B 15 5.970 -7.299 -8.434 1.00 0.00 H new ATOM 0 HB2 LEU B 15 5.350 -5.024 -8.930 1.00 0.00 H new ATOM 0 HB3 LEU B 15 4.509 -5.506 -10.390 1.00 0.00 H new ATOM 0 HG LEU B 15 2.809 -6.638 -9.101 1.00 0.00 H new ATOM 0 HD11 LEU B 15 2.683 -6.436 -6.643 1.00 0.00 H new ATOM 0 HD12 LEU B 15 4.100 -7.378 -7.164 1.00 0.00 H new ATOM 0 HD13 LEU B 15 4.299 -5.692 -6.630 1.00 0.00 H new ATOM 0 HD21 LEU B 15 1.833 -4.605 -7.984 1.00 0.00 H new ATOM 0 HD22 LEU B 15 3.430 -3.824 -8.055 1.00 0.00 H new ATOM 0 HD23 LEU B 15 2.556 -4.202 -9.559 1.00 0.00 H new ATOM 543 N TYR B 16 4.463 -8.578 -11.072 1.00 0.00 N ATOM 544 CA TYR B 16 3.803 -9.796 -11.562 1.00 0.00 C ATOM 545 C TYR B 16 4.681 -11.050 -11.414 1.00 0.00 C ATOM 546 O TYR B 16 4.180 -12.106 -11.030 1.00 0.00 O ATOM 547 CB TYR B 16 3.413 -9.570 -13.027 1.00 0.00 C ATOM 548 CG TYR B 16 2.553 -10.667 -13.619 1.00 0.00 C ATOM 549 CD1 TYR B 16 1.157 -10.635 -13.437 1.00 0.00 C ATOM 550 CD2 TYR B 16 3.142 -11.712 -14.360 1.00 0.00 C ATOM 551 CE1 TYR B 16 0.347 -11.635 -14.006 1.00 0.00 C ATOM 552 CE2 TYR B 16 2.333 -12.714 -14.929 1.00 0.00 C ATOM 553 CZ TYR B 16 0.934 -12.676 -14.759 1.00 0.00 C ATOM 554 OH TYR B 16 0.159 -13.644 -15.317 1.00 0.00 O ATOM 0 H TYR B 16 4.622 -7.885 -11.803 1.00 0.00 H new ATOM 0 HA TYR B 16 2.918 -9.982 -10.954 1.00 0.00 H new ATOM 0 HB2 TYR B 16 2.879 -8.623 -13.107 1.00 0.00 H new ATOM 0 HB3 TYR B 16 4.321 -9.475 -13.622 1.00 0.00 H new ATOM 0 HD1 TYR B 16 0.707 -9.841 -12.859 1.00 0.00 H new ATOM 0 HD2 TYR B 16 4.214 -11.744 -14.491 1.00 0.00 H new ATOM 0 HE1 TYR B 16 -0.724 -11.607 -13.867 1.00 0.00 H new ATOM 0 HE2 TYR B 16 2.785 -13.514 -15.497 1.00 0.00 H new ATOM 0 HH TYR B 16 0.727 -14.280 -15.801 1.00 0.00 H new ATOM 564 N LEU B 17 5.994 -10.938 -11.638 1.00 0.00 N ATOM 565 CA LEU B 17 6.948 -12.034 -11.437 1.00 0.00 C ATOM 566 C LEU B 17 7.162 -12.374 -9.948 1.00 0.00 C ATOM 567 O LEU B 17 7.364 -13.542 -9.611 1.00 0.00 O ATOM 568 CB LEU B 17 8.265 -11.662 -12.145 1.00 0.00 C ATOM 569 CG LEU B 17 9.326 -12.782 -12.175 1.00 0.00 C ATOM 570 CD1 LEU B 17 8.866 -14.007 -12.970 1.00 0.00 C ATOM 571 CD2 LEU B 17 10.607 -12.253 -12.822 1.00 0.00 C ATOM 0 H LEU B 17 6.429 -10.076 -11.967 1.00 0.00 H new ATOM 0 HA LEU B 17 6.541 -12.945 -11.875 1.00 0.00 H new ATOM 0 HB2 LEU B 17 8.039 -11.368 -13.170 1.00 0.00 H new ATOM 0 HB3 LEU B 17 8.693 -10.790 -11.650 1.00 0.00 H new ATOM 0 HG LEU B 17 9.495 -13.086 -11.142 1.00 0.00 H new ATOM 0 HD11 LEU B 17 9.650 -14.764 -12.959 1.00 0.00 H new ATOM 0 HD12 LEU B 17 7.962 -14.415 -12.519 1.00 0.00 H new ATOM 0 HD13 LEU B 17 8.658 -13.716 -14.000 1.00 0.00 H new ATOM 0 HD21 LEU B 17 11.357 -13.044 -12.844 1.00 0.00 H new ATOM 0 HD22 LEU B 17 10.393 -11.928 -13.840 1.00 0.00 H new ATOM 0 HD23 LEU B 17 10.985 -11.410 -12.244 1.00 0.00 H new ATOM 583 N VAL B 18 7.055 -11.391 -9.045 1.00 0.00 N ATOM 584 CA VAL B 18 7.121 -11.619 -7.589 1.00 0.00 C ATOM 585 C VAL B 18 5.819 -12.232 -7.065 1.00 0.00 C ATOM 586 O VAL B 18 5.866 -13.163 -6.259 1.00 0.00 O ATOM 587 CB VAL B 18 7.494 -10.322 -6.839 1.00 0.00 C ATOM 588 CG1 VAL B 18 7.287 -10.431 -5.323 1.00 0.00 C ATOM 589 CG2 VAL B 18 8.975 -10.003 -7.068 1.00 0.00 C ATOM 0 H VAL B 18 6.920 -10.413 -9.300 1.00 0.00 H new ATOM 0 HA VAL B 18 7.914 -12.341 -7.396 1.00 0.00 H new ATOM 0 HB VAL B 18 6.840 -9.543 -7.230 1.00 0.00 H new ATOM 0 HG11 VAL B 18 7.566 -9.490 -4.849 1.00 0.00 H new ATOM 0 HG12 VAL B 18 6.239 -10.647 -5.113 1.00 0.00 H new ATOM 0 HG13 VAL B 18 7.909 -11.234 -4.928 1.00 0.00 H new ATOM 0 HG21 VAL B 18 9.236 -9.087 -6.538 1.00 0.00 H new ATOM 0 HG22 VAL B 18 9.586 -10.825 -6.695 1.00 0.00 H new ATOM 0 HG23 VAL B 18 9.158 -9.870 -8.134 1.00 0.00 H new ATOM 599 N CYS B 19 4.660 -11.782 -7.555 1.00 0.00 N ATOM 600 CA CYS B 19 3.368 -12.389 -7.224 1.00 0.00 C ATOM 601 C CYS B 19 3.217 -13.790 -7.841 1.00 0.00 C ATOM 602 O CYS B 19 2.539 -14.655 -7.280 1.00 0.00 O ATOM 603 CB CYS B 19 2.248 -11.438 -7.668 1.00 0.00 C ATOM 604 SG CYS B 19 2.335 -9.766 -6.975 1.00 0.00 S ATOM 0 H CYS B 19 4.591 -10.988 -8.191 1.00 0.00 H new ATOM 0 HA CYS B 19 3.305 -12.534 -6.146 1.00 0.00 H new ATOM 0 HB2 CYS B 19 2.265 -11.365 -8.755 1.00 0.00 H new ATOM 0 HB3 CYS B 19 1.289 -11.878 -7.394 1.00 0.00 H new ATOM 609 N GLY B 20 3.879 -14.037 -8.977 1.00 0.00 N ATOM 610 CA GLY B 20 3.964 -15.329 -9.657 1.00 0.00 C ATOM 611 C GLY B 20 2.642 -15.758 -10.285 1.00 0.00 C ATOM 612 O GLY B 20 2.077 -16.782 -9.909 1.00 0.00 O ATOM 0 H GLY B 20 4.393 -13.306 -9.468 1.00 0.00 H new ATOM 0 HA2 GLY B 20 4.728 -15.276 -10.432 1.00 0.00 H new ATOM 0 HA3 GLY B 20 4.285 -16.089 -8.944 1.00 0.00 H new ATOM 616 N GLU B 21 2.135 -14.948 -11.217 1.00 0.00 N ATOM 617 CA GLU B 21 0.866 -15.154 -11.943 1.00 0.00 C ATOM 618 C GLU B 21 -0.421 -15.102 -11.079 1.00 0.00 C ATOM 619 O GLU B 21 -1.514 -15.358 -11.591 1.00 0.00 O ATOM 620 CB GLU B 21 0.923 -16.410 -12.846 1.00 0.00 C ATOM 621 CG GLU B 21 2.142 -16.472 -13.778 1.00 0.00 C ATOM 622 CD GLU B 21 2.104 -17.747 -14.645 1.00 0.00 C ATOM 623 OE1 GLU B 21 1.488 -17.730 -15.740 1.00 0.00 O ATOM 624 OE2 GLU B 21 2.703 -18.776 -14.249 1.00 0.00 O ATOM 0 H GLU B 21 2.612 -14.093 -11.503 1.00 0.00 H new ATOM 0 HA GLU B 21 0.775 -14.276 -12.583 1.00 0.00 H new ATOM 0 HB2 GLU B 21 0.921 -17.297 -12.213 1.00 0.00 H new ATOM 0 HB3 GLU B 21 0.017 -16.448 -13.451 1.00 0.00 H new ATOM 0 HG2 GLU B 21 2.160 -15.591 -14.420 1.00 0.00 H new ATOM 0 HG3 GLU B 21 3.058 -16.455 -13.188 1.00 0.00 H new ATOM 631 N ARG B 22 -0.331 -14.709 -9.797 1.00 0.00 N ATOM 632 CA ARG B 22 -1.510 -14.441 -8.933 1.00 0.00 C ATOM 633 C ARG B 22 -2.207 -13.112 -9.244 1.00 0.00 C ATOM 634 O ARG B 22 -3.385 -12.939 -8.921 1.00 0.00 O ATOM 635 CB ARG B 22 -1.104 -14.476 -7.443 1.00 0.00 C ATOM 636 CG ARG B 22 -1.414 -15.824 -6.774 1.00 0.00 C ATOM 637 CD ARG B 22 -0.622 -17.024 -7.314 1.00 0.00 C ATOM 638 NE ARG B 22 0.817 -16.885 -7.041 1.00 0.00 N ATOM 639 CZ ARG B 22 1.710 -17.841 -6.865 1.00 0.00 C ATOM 640 NH1 ARG B 22 1.402 -19.107 -6.898 1.00 0.00 N ATOM 641 NH2 ARG B 22 2.948 -17.515 -6.629 1.00 0.00 N ATOM 0 H ARG B 22 0.561 -14.566 -9.323 1.00 0.00 H new ATOM 0 HA ARG B 22 -2.227 -15.233 -9.148 1.00 0.00 H new ATOM 0 HB2 ARG B 22 -0.037 -14.269 -7.357 1.00 0.00 H new ATOM 0 HB3 ARG B 22 -1.627 -13.682 -6.910 1.00 0.00 H new ATOM 0 HG2 ARG B 22 -1.220 -15.733 -5.705 1.00 0.00 H new ATOM 0 HG3 ARG B 22 -2.478 -16.031 -6.888 1.00 0.00 H new ATOM 0 HD2 ARG B 22 -0.993 -17.942 -6.858 1.00 0.00 H new ATOM 0 HD3 ARG B 22 -0.783 -17.114 -8.388 1.00 0.00 H new ATOM 0 HE ARG B 22 1.169 -15.930 -6.980 1.00 0.00 H new ATOM 0 HH11 ARG B 22 0.437 -19.393 -7.065 1.00 0.00 H new ATOM 0 HH12 ARG B 22 2.126 -19.812 -6.757 1.00 0.00 H new ATOM 0 HH21 ARG B 22 3.217 -16.532 -6.582 1.00 0.00 H new ATOM 0 HH22 ARG B 22 3.649 -18.242 -6.491 1.00 0.00 H new ATOM 655 N GLY B 23 -1.473 -12.189 -9.854 1.00 0.00 N ATOM 656 CA GLY B 23 -1.890 -10.806 -10.094 1.00 0.00 C ATOM 657 C GLY B 23 -1.567 -9.865 -8.927 1.00 0.00 C ATOM 658 O GLY B 23 -1.055 -10.275 -7.883 1.00 0.00 O ATOM 0 H GLY B 23 -0.537 -12.386 -10.209 1.00 0.00 H new ATOM 0 HA2 GLY B 23 -1.401 -10.437 -10.995 1.00 0.00 H new ATOM 0 HA3 GLY B 23 -2.963 -10.785 -10.283 1.00 0.00 H new ATOM 662 N PHE B 24 -1.839 -8.579 -9.136 1.00 0.00 N ATOM 663 CA PHE B 24 -1.467 -7.473 -8.256 1.00 0.00 C ATOM 664 C PHE B 24 -2.449 -6.289 -8.341 1.00 0.00 C ATOM 665 O PHE B 24 -3.274 -6.208 -9.255 1.00 0.00 O ATOM 666 CB PHE B 24 -0.037 -7.025 -8.613 1.00 0.00 C ATOM 667 CG PHE B 24 0.126 -6.467 -10.018 1.00 0.00 C ATOM 668 CD1 PHE B 24 -0.041 -5.089 -10.263 1.00 0.00 C ATOM 669 CD2 PHE B 24 0.462 -7.321 -11.086 1.00 0.00 C ATOM 670 CE1 PHE B 24 0.101 -4.577 -11.565 1.00 0.00 C ATOM 671 CE2 PHE B 24 0.587 -6.808 -12.392 1.00 0.00 C ATOM 672 CZ PHE B 24 0.397 -5.439 -12.631 1.00 0.00 C ATOM 0 H PHE B 24 -2.348 -8.265 -9.962 1.00 0.00 H new ATOM 0 HA PHE B 24 -1.509 -7.824 -7.225 1.00 0.00 H new ATOM 0 HB2 PHE B 24 0.280 -6.266 -7.897 1.00 0.00 H new ATOM 0 HB3 PHE B 24 0.635 -7.875 -8.495 1.00 0.00 H new ATOM 0 HD1 PHE B 24 -0.279 -4.423 -9.447 1.00 0.00 H new ATOM 0 HD2 PHE B 24 0.624 -8.373 -10.903 1.00 0.00 H new ATOM 0 HE1 PHE B 24 -0.018 -3.519 -11.744 1.00 0.00 H new ATOM 0 HE2 PHE B 24 0.829 -7.470 -13.210 1.00 0.00 H new ATOM 0 HZ PHE B 24 0.479 -5.049 -13.635 1.00 0.00 H new