USER MOD reduce.3.24.130724 H: found=0, std=0, add=302, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 301 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 TYR N :NH3+ 139:sc= 0.903 (180deg=0.27) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 12 SER OG : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 153:sc= 0.255 (180deg=-0.552) USER MOD Single : A 23 GLN : amide:sc= -5.17! C(o=-5.2!,f=-16!) USER MOD Single : A 26 MET CE :methyl -158:sc= -1.46 (180deg=-2.54) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 99:sc= 0.0928 USER MOD ----------------------------------------------------------------- ATOM 1 N TYR A 1 -3.604 11.827 -4.628 1.00 0.00 N ATOM 2 CA TYR A 1 -2.138 11.916 -4.369 1.00 0.00 C ATOM 3 C TYR A 1 -1.511 10.518 -4.397 1.00 0.00 C ATOM 4 O TYR A 1 -2.199 9.518 -4.345 1.00 0.00 O ATOM 5 CB TYR A 1 -2.019 12.533 -2.974 1.00 0.00 C ATOM 6 CG TYR A 1 -2.630 13.916 -2.980 1.00 0.00 C ATOM 7 CD1 TYR A 1 -1.935 14.986 -3.556 1.00 0.00 C ATOM 8 CD2 TYR A 1 -3.890 14.127 -2.406 1.00 0.00 C ATOM 9 CE1 TYR A 1 -2.501 16.268 -3.558 1.00 0.00 C ATOM 10 CE2 TYR A 1 -4.454 15.408 -2.408 1.00 0.00 C ATOM 11 CZ TYR A 1 -3.760 16.479 -2.985 1.00 0.00 C ATOM 12 OH TYR A 1 -4.317 17.741 -2.986 1.00 0.00 O ATOM 0 H1 TYR A 1 -4.109 12.481 -3.996 1.00 0.00 H new ATOM 0 H2 TYR A 1 -3.798 12.083 -5.617 1.00 0.00 H new ATOM 0 H3 TYR A 1 -3.929 10.855 -4.452 1.00 0.00 H new ATOM 0 HA TYR A 1 -1.620 12.510 -5.121 1.00 0.00 H new ATOM 0 HB2 TYR A 1 -2.525 11.904 -2.242 1.00 0.00 H new ATOM 0 HB3 TYR A 1 -0.972 12.588 -2.677 1.00 0.00 H new ATOM 0 HD1 TYR A 1 -0.963 14.824 -3.999 1.00 0.00 H new ATOM 0 HD2 TYR A 1 -4.426 13.301 -1.962 1.00 0.00 H new ATOM 0 HE1 TYR A 1 -1.965 17.094 -4.002 1.00 0.00 H new ATOM 0 HE2 TYR A 1 -5.425 15.571 -1.964 1.00 0.00 H new ATOM 0 HH TYR A 1 -5.194 17.712 -2.550 1.00 0.00 H new ATOM 22 N GLY A 2 -0.211 10.441 -4.482 1.00 0.00 N ATOM 23 CA GLY A 2 0.456 9.107 -4.515 1.00 0.00 C ATOM 24 C GLY A 2 0.736 8.641 -3.085 1.00 0.00 C ATOM 25 O GLY A 2 0.223 9.192 -2.132 1.00 0.00 O ATOM 0 H GLY A 2 0.418 11.243 -4.530 1.00 0.00 H new ATOM 0 HA2 GLY A 2 -0.179 8.384 -5.027 1.00 0.00 H new ATOM 0 HA3 GLY A 2 1.387 9.168 -5.078 1.00 0.00 H new ATOM 29 N CYS A 3 1.548 7.629 -2.927 1.00 0.00 N ATOM 30 CA CYS A 3 1.863 7.129 -1.557 1.00 0.00 C ATOM 31 C CYS A 3 0.597 6.524 -0.920 1.00 0.00 C ATOM 32 O CYS A 3 0.584 6.158 0.239 1.00 0.00 O ATOM 33 CB CYS A 3 2.392 8.379 -0.808 1.00 0.00 C ATOM 34 SG CYS A 3 1.620 8.583 0.826 1.00 0.00 S ATOM 0 H CYS A 3 2.007 7.127 -3.688 1.00 0.00 H new ATOM 0 HA CYS A 3 2.602 6.328 -1.534 1.00 0.00 H new ATOM 0 HB2 CYS A 3 3.473 8.298 -0.689 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.203 9.268 -1.410 1.00 0.00 H new ATOM 39 N LEU A 4 -0.462 6.406 -1.676 1.00 0.00 N ATOM 40 CA LEU A 4 -1.719 5.825 -1.118 1.00 0.00 C ATOM 41 C LEU A 4 -2.198 4.655 -1.979 1.00 0.00 C ATOM 42 O LEU A 4 -1.574 4.289 -2.954 1.00 0.00 O ATOM 43 CB LEU A 4 -2.730 6.970 -1.164 1.00 0.00 C ATOM 44 CG LEU A 4 -2.634 7.788 0.125 1.00 0.00 C ATOM 45 CD1 LEU A 4 -2.254 9.232 -0.210 1.00 0.00 C ATOM 46 CD2 LEU A 4 -3.987 7.770 0.840 1.00 0.00 C ATOM 0 H LEU A 4 -0.511 6.687 -2.655 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.580 5.435 -0.109 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -2.535 7.607 -2.027 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -3.739 6.574 -1.282 1.00 0.00 H new ATOM 0 HG LEU A 4 -1.872 7.355 0.773 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.186 9.813 0.710 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.291 9.246 -0.720 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -3.014 9.667 -0.859 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.921 8.352 1.759 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -4.748 8.203 0.190 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -4.258 6.742 1.081 1.00 0.00 H new ATOM 58 N ASP A 5 -3.306 4.064 -1.619 1.00 0.00 N ATOM 59 CA ASP A 5 -3.836 2.917 -2.404 1.00 0.00 C ATOM 60 C ASP A 5 -5.032 3.364 -3.252 1.00 0.00 C ATOM 61 O ASP A 5 -5.641 4.384 -2.994 1.00 0.00 O ATOM 62 CB ASP A 5 -4.270 1.900 -1.348 1.00 0.00 C ATOM 63 CG ASP A 5 -5.582 2.355 -0.704 1.00 0.00 C ATOM 64 OD1 ASP A 5 -5.579 3.400 -0.072 1.00 0.00 O ATOM 65 OD2 ASP A 5 -6.569 1.653 -0.855 1.00 0.00 O ATOM 0 H ASP A 5 -3.868 4.330 -0.810 1.00 0.00 H new ATOM 0 HA ASP A 5 -3.101 2.504 -3.095 1.00 0.00 H new ATOM 0 HB2 ASP A 5 -4.399 0.919 -1.805 1.00 0.00 H new ATOM 0 HB3 ASP A 5 -3.496 1.798 -0.587 1.00 0.00 H new ATOM 70 N ARG A 6 -5.376 2.605 -4.257 1.00 0.00 N ATOM 71 CA ARG A 6 -6.537 2.982 -5.115 1.00 0.00 C ATOM 72 C ARG A 6 -7.290 1.724 -5.547 1.00 0.00 C ATOM 73 O ARG A 6 -7.924 1.690 -6.584 1.00 0.00 O ATOM 74 CB ARG A 6 -5.925 3.685 -6.328 1.00 0.00 C ATOM 75 CG ARG A 6 -4.753 2.858 -6.856 1.00 0.00 C ATOM 76 CD ARG A 6 -4.691 2.977 -8.381 1.00 0.00 C ATOM 77 NE ARG A 6 -3.839 4.172 -8.636 1.00 0.00 N ATOM 78 CZ ARG A 6 -3.614 4.570 -9.861 1.00 0.00 C ATOM 79 NH1 ARG A 6 -4.141 3.927 -10.868 1.00 0.00 N ATOM 80 NH2 ARG A 6 -2.863 5.615 -10.079 1.00 0.00 N ATOM 0 H ARG A 6 -4.904 1.740 -4.521 1.00 0.00 H new ATOM 0 HA ARG A 6 -7.249 3.622 -4.595 1.00 0.00 H new ATOM 0 HB2 ARG A 6 -6.677 3.810 -7.107 1.00 0.00 H new ATOM 0 HB3 ARG A 6 -5.585 4.683 -6.051 1.00 0.00 H new ATOM 0 HG2 ARG A 6 -3.819 3.207 -6.415 1.00 0.00 H new ATOM 0 HG3 ARG A 6 -4.871 1.814 -6.566 1.00 0.00 H new ATOM 0 HD2 ARG A 6 -4.261 2.082 -8.830 1.00 0.00 H new ATOM 0 HD3 ARG A 6 -5.686 3.102 -8.809 1.00 0.00 H new ATOM 0 HE ARG A 6 -3.430 4.681 -7.853 1.00 0.00 H new ATOM 0 HH11 ARG A 6 -4.730 3.112 -10.700 1.00 0.00 H new ATOM 0 HH12 ARG A 6 -3.963 4.240 -11.822 1.00 0.00 H new ATOM 0 HH21 ARG A 6 -2.452 6.120 -9.294 1.00 0.00 H new ATOM 0 HH22 ARG A 6 -2.687 5.926 -11.034 1.00 0.00 H new ATOM 94 N ILE A 7 -7.222 0.688 -4.759 1.00 0.00 N ATOM 95 CA ILE A 7 -7.929 -0.574 -5.126 1.00 0.00 C ATOM 96 C ILE A 7 -8.609 -1.176 -3.893 1.00 0.00 C ATOM 97 O ILE A 7 -8.655 -0.569 -2.842 1.00 0.00 O ATOM 98 CB ILE A 7 -6.830 -1.497 -5.651 1.00 0.00 C ATOM 99 CG1 ILE A 7 -5.833 -1.785 -4.519 1.00 0.00 C ATOM 100 CG2 ILE A 7 -6.119 -0.809 -6.819 1.00 0.00 C ATOM 101 CD1 ILE A 7 -4.469 -2.177 -5.095 1.00 0.00 C ATOM 0 H ILE A 7 -6.709 0.659 -3.878 1.00 0.00 H new ATOM 0 HA ILE A 7 -8.713 -0.415 -5.867 1.00 0.00 H new ATOM 0 HB ILE A 7 -7.259 -2.438 -5.996 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -5.728 -0.904 -3.886 1.00 0.00 H new ATOM 0 HG13 ILE A 7 -6.212 -2.588 -3.887 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -5.333 -1.460 -7.201 1.00 0.00 H new ATOM 0 HG22 ILE A 7 -6.838 -0.604 -7.613 1.00 0.00 H new ATOM 0 HG23 ILE A 7 -5.680 0.128 -6.477 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -3.774 -2.378 -4.280 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -4.577 -3.071 -5.709 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -4.084 -1.361 -5.707 1.00 0.00 H new ATOM 113 N PHE A 8 -9.143 -2.360 -4.013 1.00 0.00 N ATOM 114 CA PHE A 8 -9.825 -2.989 -2.847 1.00 0.00 C ATOM 115 C PHE A 8 -9.470 -4.475 -2.758 1.00 0.00 C ATOM 116 O PHE A 8 -10.333 -5.331 -2.770 1.00 0.00 O ATOM 117 CB PHE A 8 -11.317 -2.808 -3.124 1.00 0.00 C ATOM 118 CG PHE A 8 -12.121 -3.437 -2.012 1.00 0.00 C ATOM 119 CD1 PHE A 8 -11.629 -3.436 -0.701 1.00 0.00 C ATOM 120 CD2 PHE A 8 -13.361 -4.022 -2.295 1.00 0.00 C ATOM 121 CE1 PHE A 8 -12.380 -4.019 0.329 1.00 0.00 C ATOM 122 CE2 PHE A 8 -14.111 -4.605 -1.267 1.00 0.00 C ATOM 123 CZ PHE A 8 -13.621 -4.604 0.045 1.00 0.00 C ATOM 0 H PHE A 8 -9.137 -2.918 -4.867 1.00 0.00 H new ATOM 0 HA PHE A 8 -9.525 -2.539 -1.900 1.00 0.00 H new ATOM 0 HB2 PHE A 8 -11.556 -1.747 -3.203 1.00 0.00 H new ATOM 0 HB3 PHE A 8 -11.578 -3.266 -4.078 1.00 0.00 H new ATOM 0 HD1 PHE A 8 -10.671 -2.986 -0.484 1.00 0.00 H new ATOM 0 HD2 PHE A 8 -13.739 -4.023 -3.307 1.00 0.00 H new ATOM 0 HE1 PHE A 8 -12.002 -4.017 1.341 1.00 0.00 H new ATOM 0 HE2 PHE A 8 -15.068 -5.056 -1.486 1.00 0.00 H new ATOM 0 HZ PHE A 8 -14.200 -5.054 0.838 1.00 0.00 H new ATOM 133 N VAL A 9 -8.208 -4.789 -2.665 1.00 0.00 N ATOM 134 CA VAL A 9 -7.802 -6.220 -2.574 1.00 0.00 C ATOM 135 C VAL A 9 -6.489 -6.344 -1.799 1.00 0.00 C ATOM 136 O VAL A 9 -5.705 -7.243 -2.026 1.00 0.00 O ATOM 137 CB VAL A 9 -7.620 -6.671 -4.022 1.00 0.00 C ATOM 138 CG1 VAL A 9 -6.498 -5.863 -4.678 1.00 0.00 C ATOM 139 CG2 VAL A 9 -7.258 -8.157 -4.053 1.00 0.00 C ATOM 0 H VAL A 9 -7.440 -4.118 -2.648 1.00 0.00 H new ATOM 0 HA VAL A 9 -8.538 -6.830 -2.050 1.00 0.00 H new ATOM 0 HB VAL A 9 -8.550 -6.509 -4.567 1.00 0.00 H new ATOM 0 HG11 VAL A 9 -6.372 -6.188 -5.711 1.00 0.00 H new ATOM 0 HG12 VAL A 9 -6.754 -4.804 -4.660 1.00 0.00 H new ATOM 0 HG13 VAL A 9 -5.568 -6.021 -4.131 1.00 0.00 H new ATOM 0 HG21 VAL A 9 -7.128 -8.478 -5.086 1.00 0.00 H new ATOM 0 HG22 VAL A 9 -6.330 -8.317 -3.504 1.00 0.00 H new ATOM 0 HG23 VAL A 9 -8.057 -8.736 -3.591 1.00 0.00 H new ATOM 149 N CYS A 10 -6.248 -5.446 -0.886 1.00 0.00 N ATOM 150 CA CYS A 10 -4.986 -5.508 -0.094 1.00 0.00 C ATOM 151 C CYS A 10 -5.114 -6.548 1.024 1.00 0.00 C ATOM 152 O CYS A 10 -4.161 -7.216 1.372 1.00 0.00 O ATOM 153 CB CYS A 10 -4.814 -4.103 0.489 1.00 0.00 C ATOM 154 SG CYS A 10 -5.030 -2.878 -0.827 1.00 0.00 S ATOM 0 H CYS A 10 -6.869 -4.671 -0.653 1.00 0.00 H new ATOM 0 HA CYS A 10 -4.130 -5.802 -0.701 1.00 0.00 H new ATOM 0 HB2 CYS A 10 -5.543 -3.934 1.282 1.00 0.00 H new ATOM 0 HB3 CYS A 10 -3.826 -4.001 0.937 1.00 0.00 H new ATOM 159 N THR A 11 -6.281 -6.695 1.588 1.00 0.00 N ATOM 160 CA THR A 11 -6.457 -7.696 2.677 1.00 0.00 C ATOM 161 C THR A 11 -5.925 -9.062 2.225 1.00 0.00 C ATOM 162 O THR A 11 -5.221 -9.735 2.950 1.00 0.00 O ATOM 163 CB THR A 11 -7.968 -7.741 2.932 1.00 0.00 C ATOM 164 OG1 THR A 11 -8.211 -8.221 4.247 1.00 0.00 O ATOM 165 CG2 THR A 11 -8.651 -8.661 1.918 1.00 0.00 C ATOM 0 H THR A 11 -7.118 -6.167 1.343 1.00 0.00 H new ATOM 0 HA THR A 11 -5.909 -7.435 3.582 1.00 0.00 H new ATOM 0 HB THR A 11 -8.375 -6.735 2.825 1.00 0.00 H new ATOM 0 HG1 THR A 11 -9.177 -8.249 4.412 1.00 0.00 H new ATOM 0 HG21 THR A 11 -9.723 -8.683 2.111 1.00 0.00 H new ATOM 0 HG22 THR A 11 -8.472 -8.288 0.910 1.00 0.00 H new ATOM 0 HG23 THR A 11 -8.245 -9.668 2.010 1.00 0.00 H new ATOM 173 N SER A 12 -6.251 -9.469 1.027 1.00 0.00 N ATOM 174 CA SER A 12 -5.755 -10.786 0.530 1.00 0.00 C ATOM 175 C SER A 12 -4.263 -10.692 0.200 1.00 0.00 C ATOM 176 O SER A 12 -3.527 -11.650 0.332 1.00 0.00 O ATOM 177 CB SER A 12 -6.567 -11.071 -0.734 1.00 0.00 C ATOM 178 OG SER A 12 -5.873 -12.023 -1.530 1.00 0.00 O ATOM 0 H SER A 12 -6.837 -8.949 0.373 1.00 0.00 H new ATOM 0 HA SER A 12 -5.871 -11.577 1.271 1.00 0.00 H new ATOM 0 HB2 SER A 12 -7.554 -11.451 -0.469 1.00 0.00 H new ATOM 0 HB3 SER A 12 -6.720 -10.151 -1.297 1.00 0.00 H new ATOM 0 HG SER A 12 -6.390 -12.210 -2.341 1.00 0.00 H new ATOM 184 N TRP A 13 -3.814 -9.543 -0.227 1.00 0.00 N ATOM 185 CA TRP A 13 -2.369 -9.384 -0.563 1.00 0.00 C ATOM 186 C TRP A 13 -1.521 -9.445 0.711 1.00 0.00 C ATOM 187 O TRP A 13 -0.656 -10.286 0.853 1.00 0.00 O ATOM 188 CB TRP A 13 -2.264 -8.005 -1.216 1.00 0.00 C ATOM 189 CG TRP A 13 -2.834 -8.056 -2.597 1.00 0.00 C ATOM 190 CD1 TRP A 13 -3.364 -9.156 -3.180 1.00 0.00 C ATOM 191 CD2 TRP A 13 -2.940 -6.983 -3.578 1.00 0.00 C ATOM 192 NE1 TRP A 13 -3.787 -8.827 -4.456 1.00 0.00 N ATOM 193 CE2 TRP A 13 -3.549 -7.499 -4.747 1.00 0.00 C ATOM 194 CE3 TRP A 13 -2.572 -5.625 -3.568 1.00 0.00 C ATOM 195 CZ2 TRP A 13 -3.784 -6.696 -5.864 1.00 0.00 C ATOM 196 CZ3 TRP A 13 -2.807 -4.816 -4.690 1.00 0.00 C ATOM 197 CH2 TRP A 13 -3.412 -5.350 -5.835 1.00 0.00 C ATOM 0 H TRP A 13 -4.384 -8.708 -0.358 1.00 0.00 H new ATOM 0 HA TRP A 13 -2.007 -10.174 -1.222 1.00 0.00 H new ATOM 0 HB2 TRP A 13 -2.800 -7.267 -0.618 1.00 0.00 H new ATOM 0 HB3 TRP A 13 -1.222 -7.689 -1.254 1.00 0.00 H new ATOM 0 HD1 TRP A 13 -3.444 -10.132 -2.724 1.00 0.00 H new ATOM 0 HE1 TRP A 13 -4.222 -9.486 -5.102 1.00 0.00 H new ATOM 0 HE3 TRP A 13 -2.105 -5.202 -2.690 1.00 0.00 H new ATOM 0 HZ2 TRP A 13 -4.250 -7.112 -6.745 1.00 0.00 H new ATOM 0 HZ3 TRP A 13 -2.520 -3.775 -4.671 1.00 0.00 H new ATOM 0 HH2 TRP A 13 -3.591 -4.721 -6.695 1.00 0.00 H new ATOM 208 N ALA A 14 -1.760 -8.558 1.639 1.00 0.00 N ATOM 209 CA ALA A 14 -0.966 -8.567 2.901 1.00 0.00 C ATOM 210 C ALA A 14 -0.979 -9.966 3.524 1.00 0.00 C ATOM 211 O ALA A 14 -0.086 -10.336 4.260 1.00 0.00 O ATOM 212 CB ALA A 14 -1.667 -7.563 3.818 1.00 0.00 C ATOM 0 H ALA A 14 -2.470 -7.828 1.578 1.00 0.00 H new ATOM 0 HA ALA A 14 0.079 -8.304 2.734 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -1.141 -7.512 4.771 1.00 0.00 H new ATOM 0 HB2 ALA A 14 -1.665 -6.579 3.349 1.00 0.00 H new ATOM 0 HB3 ALA A 14 -2.695 -7.882 3.988 1.00 0.00 H new ATOM 218 N ARG A 15 -1.986 -10.747 3.238 1.00 0.00 N ATOM 219 CA ARG A 15 -2.053 -12.120 3.816 1.00 0.00 C ATOM 220 C ARG A 15 -1.255 -13.103 2.954 1.00 0.00 C ATOM 221 O ARG A 15 -1.091 -14.255 3.301 1.00 0.00 O ATOM 222 CB ARG A 15 -3.540 -12.480 3.807 1.00 0.00 C ATOM 223 CG ARG A 15 -4.238 -11.809 4.993 1.00 0.00 C ATOM 224 CD ARG A 15 -5.191 -12.806 5.658 1.00 0.00 C ATOM 225 NE ARG A 15 -6.412 -12.801 4.805 1.00 0.00 N ATOM 226 CZ ARG A 15 -7.551 -13.225 5.284 1.00 0.00 C ATOM 227 NH1 ARG A 15 -7.621 -13.674 6.510 1.00 0.00 N ATOM 228 NH2 ARG A 15 -8.621 -13.204 4.537 1.00 0.00 N ATOM 0 H ARG A 15 -2.764 -10.494 2.630 1.00 0.00 H new ATOM 0 HA ARG A 15 -1.627 -12.166 4.818 1.00 0.00 H new ATOM 0 HB2 ARG A 15 -3.997 -12.156 2.872 1.00 0.00 H new ATOM 0 HB3 ARG A 15 -3.663 -13.562 3.864 1.00 0.00 H new ATOM 0 HG2 ARG A 15 -3.498 -11.461 5.714 1.00 0.00 H new ATOM 0 HG3 ARG A 15 -4.790 -10.932 4.655 1.00 0.00 H new ATOM 0 HD2 ARG A 15 -4.749 -13.801 5.708 1.00 0.00 H new ATOM 0 HD3 ARG A 15 -5.423 -12.508 6.681 1.00 0.00 H new ATOM 0 HE ARG A 15 -6.359 -12.465 3.843 1.00 0.00 H new ATOM 0 HH11 ARG A 15 -6.785 -13.694 7.094 1.00 0.00 H new ATOM 0 HH12 ARG A 15 -8.511 -14.005 6.882 1.00 0.00 H new ATOM 0 HH21 ARG A 15 -8.568 -12.857 3.579 1.00 0.00 H new ATOM 0 HH22 ARG A 15 -9.510 -13.535 4.911 1.00 0.00 H new ATOM 242 N LYS A 16 -0.759 -12.660 1.831 1.00 0.00 N ATOM 243 CA LYS A 16 0.025 -13.574 0.949 1.00 0.00 C ATOM 244 C LYS A 16 1.473 -13.089 0.829 1.00 0.00 C ATOM 245 O LYS A 16 2.220 -13.543 -0.016 1.00 0.00 O ATOM 246 CB LYS A 16 -0.677 -13.513 -0.407 1.00 0.00 C ATOM 247 CG LYS A 16 -0.853 -14.931 -0.955 1.00 0.00 C ATOM 248 CD LYS A 16 -2.346 -15.255 -1.063 1.00 0.00 C ATOM 249 CE LYS A 16 -2.731 -16.263 0.022 1.00 0.00 C ATOM 250 NZ LYS A 16 -2.882 -15.451 1.262 1.00 0.00 N ATOM 0 H LYS A 16 -0.862 -11.706 1.485 1.00 0.00 H new ATOM 0 HA LYS A 16 0.066 -14.590 1.342 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -1.648 -13.028 -0.304 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -0.093 -12.912 -1.104 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -0.380 -15.016 -1.933 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -0.361 -15.649 -0.300 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -2.935 -14.344 -0.954 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -2.570 -15.663 -2.049 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -3.658 -16.778 -0.228 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -1.964 -17.028 0.141 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -3.551 -15.920 1.905 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -1.958 -15.359 1.731 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -3.242 -14.506 1.017 1.00 0.00 H new ATOM 264 N GLY A 17 1.876 -12.173 1.666 1.00 0.00 N ATOM 265 CA GLY A 17 3.277 -11.663 1.597 1.00 0.00 C ATOM 266 C GLY A 17 3.409 -10.682 0.430 1.00 0.00 C ATOM 267 O GLY A 17 4.485 -10.464 -0.090 1.00 0.00 O ATOM 0 H GLY A 17 1.297 -11.755 2.395 1.00 0.00 H new ATOM 0 HA2 GLY A 17 3.541 -11.169 2.532 1.00 0.00 H new ATOM 0 HA3 GLY A 17 3.971 -12.493 1.468 1.00 0.00 H new ATOM 271 N PHE A 18 2.324 -10.089 0.016 1.00 0.00 N ATOM 272 CA PHE A 18 2.385 -9.122 -1.117 1.00 0.00 C ATOM 273 C PHE A 18 3.199 -7.883 -0.718 1.00 0.00 C ATOM 274 O PHE A 18 3.814 -7.241 -1.547 1.00 0.00 O ATOM 275 CB PHE A 18 0.926 -8.751 -1.382 1.00 0.00 C ATOM 276 CG PHE A 18 0.628 -8.849 -2.861 1.00 0.00 C ATOM 277 CD1 PHE A 18 0.415 -10.100 -3.454 1.00 0.00 C ATOM 278 CD2 PHE A 18 0.558 -7.685 -3.638 1.00 0.00 C ATOM 279 CE1 PHE A 18 0.133 -10.185 -4.824 1.00 0.00 C ATOM 280 CE2 PHE A 18 0.277 -7.773 -5.005 1.00 0.00 C ATOM 281 CZ PHE A 18 0.064 -9.022 -5.599 1.00 0.00 C ATOM 0 H PHE A 18 1.396 -10.232 0.414 1.00 0.00 H new ATOM 0 HA PHE A 18 2.870 -9.540 -1.999 1.00 0.00 H new ATOM 0 HB2 PHE A 18 0.266 -9.416 -0.825 1.00 0.00 H new ATOM 0 HB3 PHE A 18 0.730 -7.738 -1.029 1.00 0.00 H new ATOM 0 HD1 PHE A 18 0.468 -10.998 -2.856 1.00 0.00 H new ATOM 0 HD2 PHE A 18 0.721 -6.720 -3.181 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -0.031 -11.149 -5.282 1.00 0.00 H new ATOM 0 HE2 PHE A 18 0.224 -6.875 -5.603 1.00 0.00 H new ATOM 0 HZ PHE A 18 -0.153 -9.088 -6.655 1.00 0.00 H new ATOM 291 N CYS A 19 3.211 -7.542 0.544 1.00 0.00 N ATOM 292 CA CYS A 19 3.991 -6.345 0.986 1.00 0.00 C ATOM 293 C CYS A 19 5.494 -6.606 0.843 1.00 0.00 C ATOM 294 O CYS A 19 6.297 -5.695 0.871 1.00 0.00 O ATOM 295 CB CYS A 19 3.626 -6.148 2.458 1.00 0.00 C ATOM 296 SG CYS A 19 1.842 -5.890 2.620 1.00 0.00 S ATOM 0 H CYS A 19 2.717 -8.037 1.286 1.00 0.00 H new ATOM 0 HA CYS A 19 3.760 -5.465 0.386 1.00 0.00 H new ATOM 0 HB2 CYS A 19 3.930 -7.020 3.037 1.00 0.00 H new ATOM 0 HB3 CYS A 19 4.165 -5.292 2.864 1.00 0.00 H new ATOM 301 N ASP A 20 5.881 -7.844 0.693 1.00 0.00 N ATOM 302 CA ASP A 20 7.333 -8.158 0.554 1.00 0.00 C ATOM 303 C ASP A 20 7.601 -8.838 -0.791 1.00 0.00 C ATOM 304 O ASP A 20 8.643 -8.661 -1.391 1.00 0.00 O ATOM 305 CB ASP A 20 7.646 -9.110 1.709 1.00 0.00 C ATOM 306 CG ASP A 20 8.416 -8.358 2.797 1.00 0.00 C ATOM 307 OD1 ASP A 20 8.533 -7.149 2.685 1.00 0.00 O ATOM 308 OD2 ASP A 20 8.877 -9.005 3.724 1.00 0.00 O ATOM 0 H ASP A 20 5.257 -8.650 0.661 1.00 0.00 H new ATOM 0 HA ASP A 20 7.954 -7.262 0.586 1.00 0.00 H new ATOM 0 HB2 ASP A 20 6.722 -9.518 2.119 1.00 0.00 H new ATOM 0 HB3 ASP A 20 8.235 -9.954 1.349 1.00 0.00 H new ATOM 313 N VAL A 21 6.669 -9.613 -1.270 1.00 0.00 N ATOM 314 CA VAL A 21 6.872 -10.304 -2.576 1.00 0.00 C ATOM 315 C VAL A 21 6.544 -9.357 -3.732 1.00 0.00 C ATOM 316 O VAL A 21 7.355 -9.118 -4.604 1.00 0.00 O ATOM 317 CB VAL A 21 5.894 -11.478 -2.556 1.00 0.00 C ATOM 318 CG1 VAL A 21 6.102 -12.334 -3.805 1.00 0.00 C ATOM 319 CG2 VAL A 21 6.143 -12.326 -1.306 1.00 0.00 C ATOM 0 H VAL A 21 5.775 -9.799 -0.815 1.00 0.00 H new ATOM 0 HA VAL A 21 7.903 -10.631 -2.715 1.00 0.00 H new ATOM 0 HB VAL A 21 4.871 -11.101 -2.541 1.00 0.00 H new ATOM 0 HG11 VAL A 21 5.405 -13.172 -3.792 1.00 0.00 H new ATOM 0 HG12 VAL A 21 5.926 -11.729 -4.694 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.124 -12.712 -3.821 1.00 0.00 H new ATOM 0 HG21 VAL A 21 5.446 -13.164 -1.290 1.00 0.00 H new ATOM 0 HG22 VAL A 21 7.165 -12.704 -1.321 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.995 -11.714 -0.416 1.00 0.00 H new ATOM 329 N ARG A 22 5.355 -8.825 -3.748 1.00 0.00 N ATOM 330 CA ARG A 22 4.962 -7.900 -4.848 1.00 0.00 C ATOM 331 C ARG A 22 5.217 -6.444 -4.447 1.00 0.00 C ATOM 332 O ARG A 22 4.895 -5.537 -5.181 1.00 0.00 O ATOM 333 CB ARG A 22 3.472 -8.152 -5.069 1.00 0.00 C ATOM 334 CG ARG A 22 3.277 -8.861 -6.410 1.00 0.00 C ATOM 335 CD ARG A 22 2.683 -7.884 -7.426 1.00 0.00 C ATOM 336 NE ARG A 22 3.712 -7.763 -8.496 1.00 0.00 N ATOM 337 CZ ARG A 22 3.985 -8.784 -9.263 1.00 0.00 C ATOM 338 NH1 ARG A 22 3.363 -9.920 -9.091 1.00 0.00 N ATOM 339 NH2 ARG A 22 4.883 -8.670 -10.205 1.00 0.00 N ATOM 0 H ARG A 22 4.635 -8.991 -3.045 1.00 0.00 H new ATOM 0 HA ARG A 22 5.540 -8.075 -5.755 1.00 0.00 H new ATOM 0 HB2 ARG A 22 3.070 -8.761 -4.260 1.00 0.00 H new ATOM 0 HB3 ARG A 22 2.926 -7.209 -5.060 1.00 0.00 H new ATOM 0 HG2 ARG A 22 4.231 -9.243 -6.773 1.00 0.00 H new ATOM 0 HG3 ARG A 22 2.616 -9.719 -6.286 1.00 0.00 H new ATOM 0 HD2 ARG A 22 1.740 -8.256 -7.826 1.00 0.00 H new ATOM 0 HD3 ARG A 22 2.475 -6.917 -6.968 1.00 0.00 H new ATOM 0 HE ARG A 22 4.205 -6.880 -8.630 1.00 0.00 H new ATOM 0 HH11 ARG A 22 2.662 -10.011 -8.356 1.00 0.00 H new ATOM 0 HH12 ARG A 22 3.579 -10.716 -9.692 1.00 0.00 H new ATOM 0 HH21 ARG A 22 5.370 -7.784 -10.341 1.00 0.00 H new ATOM 0 HH22 ARG A 22 5.097 -9.467 -10.805 1.00 0.00 H new ATOM 353 N GLN A 23 5.770 -6.220 -3.280 1.00 0.00 N ATOM 354 CA GLN A 23 6.035 -4.820 -2.816 1.00 0.00 C ATOM 355 C GLN A 23 6.378 -3.896 -3.994 1.00 0.00 C ATOM 356 O GLN A 23 6.054 -2.725 -3.988 1.00 0.00 O ATOM 357 CB GLN A 23 7.225 -4.938 -1.857 1.00 0.00 C ATOM 358 CG GLN A 23 8.483 -5.341 -2.630 1.00 0.00 C ATOM 359 CD GLN A 23 9.279 -4.088 -3.006 1.00 0.00 C ATOM 360 OE1 GLN A 23 9.274 -3.669 -4.147 1.00 0.00 O ATOM 361 NE2 GLN A 23 9.969 -3.465 -2.088 1.00 0.00 N ATOM 0 H GLN A 23 6.051 -6.950 -2.625 1.00 0.00 H new ATOM 0 HA GLN A 23 5.159 -4.384 -2.336 1.00 0.00 H new ATOM 0 HB2 GLN A 23 7.389 -3.987 -1.349 1.00 0.00 H new ATOM 0 HB3 GLN A 23 7.009 -5.678 -1.086 1.00 0.00 H new ATOM 0 HG2 GLN A 23 9.098 -6.006 -2.023 1.00 0.00 H new ATOM 0 HG3 GLN A 23 8.208 -5.893 -3.529 1.00 0.00 H new ATOM 0 HE21 GLN A 23 9.975 -3.814 -1.130 1.00 0.00 H new ATOM 0 HE22 GLN A 23 10.502 -2.629 -2.330 1.00 0.00 H new ATOM 370 N ARG A 24 7.019 -4.405 -5.011 1.00 0.00 N ATOM 371 CA ARG A 24 7.359 -3.539 -6.176 1.00 0.00 C ATOM 372 C ARG A 24 6.086 -2.905 -6.744 1.00 0.00 C ATOM 373 O ARG A 24 6.105 -1.808 -7.267 1.00 0.00 O ATOM 374 CB ARG A 24 8.001 -4.477 -7.198 1.00 0.00 C ATOM 375 CG ARG A 24 9.497 -4.615 -6.898 1.00 0.00 C ATOM 376 CD ARG A 24 10.182 -3.254 -7.050 1.00 0.00 C ATOM 377 NE ARG A 24 9.757 -2.760 -8.390 1.00 0.00 N ATOM 378 CZ ARG A 24 9.738 -1.480 -8.649 1.00 0.00 C ATOM 379 NH1 ARG A 24 10.088 -0.615 -7.735 1.00 0.00 N ATOM 380 NH2 ARG A 24 9.369 -1.064 -9.830 1.00 0.00 N ATOM 0 H ARG A 24 7.320 -5.377 -5.086 1.00 0.00 H new ATOM 0 HA ARG A 24 8.028 -2.722 -5.906 1.00 0.00 H new ATOM 0 HB2 ARG A 24 7.521 -5.455 -7.162 1.00 0.00 H new ATOM 0 HB3 ARG A 24 7.856 -4.088 -8.206 1.00 0.00 H new ATOM 0 HG2 ARG A 24 9.641 -4.994 -5.886 1.00 0.00 H new ATOM 0 HG3 ARG A 24 9.949 -5.338 -7.577 1.00 0.00 H new ATOM 0 HD2 ARG A 24 9.877 -2.567 -6.260 1.00 0.00 H new ATOM 0 HD3 ARG A 24 11.266 -3.348 -6.989 1.00 0.00 H new ATOM 0 HE ARG A 24 9.479 -3.426 -9.110 1.00 0.00 H new ATOM 0 HH11 ARG A 24 10.379 -0.938 -6.812 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.071 0.383 -7.944 1.00 0.00 H new ATOM 0 HH21 ARG A 24 9.097 -1.738 -10.546 1.00 0.00 H new ATOM 0 HH22 ARG A 24 9.353 -0.065 -10.037 1.00 0.00 H new ATOM 394 N LEU A 25 4.978 -3.589 -6.643 1.00 0.00 N ATOM 395 CA LEU A 25 3.700 -3.034 -7.173 1.00 0.00 C ATOM 396 C LEU A 25 2.862 -2.443 -6.034 1.00 0.00 C ATOM 397 O LEU A 25 2.365 -1.339 -6.125 1.00 0.00 O ATOM 398 CB LEU A 25 2.980 -4.230 -7.795 1.00 0.00 C ATOM 399 CG LEU A 25 1.621 -3.785 -8.340 1.00 0.00 C ATOM 400 CD1 LEU A 25 1.701 -3.644 -9.861 1.00 0.00 C ATOM 401 CD2 LEU A 25 0.562 -4.830 -7.976 1.00 0.00 C ATOM 0 H LEU A 25 4.903 -4.512 -6.215 1.00 0.00 H new ATOM 0 HA LEU A 25 3.867 -2.233 -7.893 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.584 -4.654 -8.598 1.00 0.00 H new ATOM 0 HB3 LEU A 25 2.845 -5.014 -7.050 1.00 0.00 H new ATOM 0 HG LEU A 25 1.349 -2.824 -7.903 1.00 0.00 H new ATOM 0 HD11 LEU A 25 0.733 -3.327 -10.248 1.00 0.00 H new ATOM 0 HD12 LEU A 25 2.456 -2.901 -10.118 1.00 0.00 H new ATOM 0 HD13 LEU A 25 1.972 -4.604 -10.302 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -0.407 -4.516 -8.363 1.00 0.00 H new ATOM 0 HD22 LEU A 25 0.833 -5.791 -8.414 1.00 0.00 H new ATOM 0 HD23 LEU A 25 0.505 -4.928 -6.892 1.00 0.00 H new ATOM 413 N MET A 26 2.695 -3.174 -4.965 1.00 0.00 N ATOM 414 CA MET A 26 1.883 -2.656 -3.825 1.00 0.00 C ATOM 415 C MET A 26 2.256 -1.204 -3.518 1.00 0.00 C ATOM 416 O MET A 26 1.426 -0.415 -3.113 1.00 0.00 O ATOM 417 CB MET A 26 2.234 -3.558 -2.644 1.00 0.00 C ATOM 418 CG MET A 26 1.034 -3.650 -1.702 1.00 0.00 C ATOM 419 SD MET A 26 1.027 -5.270 -0.897 1.00 0.00 S ATOM 420 CE MET A 26 -0.595 -5.127 -0.110 1.00 0.00 C ATOM 0 H MET A 26 3.085 -4.107 -4.831 1.00 0.00 H new ATOM 0 HA MET A 26 0.816 -2.668 -4.045 1.00 0.00 H new ATOM 0 HB2 MET A 26 2.508 -4.551 -3.000 1.00 0.00 H new ATOM 0 HB3 MET A 26 3.098 -3.160 -2.112 1.00 0.00 H new ATOM 0 HG2 MET A 26 1.084 -2.859 -0.953 1.00 0.00 H new ATOM 0 HG3 MET A 26 0.108 -3.504 -2.259 1.00 0.00 H new ATOM 0 HE1 MET A 26 -0.651 -5.814 0.735 1.00 0.00 H new ATOM 0 HE2 MET A 26 -0.740 -4.106 0.242 1.00 0.00 H new ATOM 0 HE3 MET A 26 -1.373 -5.375 -0.832 1.00 0.00 H new ATOM 430 N LYS A 27 3.500 -0.847 -3.706 1.00 0.00 N ATOM 431 CA LYS A 27 3.931 0.554 -3.425 1.00 0.00 C ATOM 432 C LYS A 27 2.856 1.539 -3.894 1.00 0.00 C ATOM 433 O LYS A 27 2.302 2.285 -3.115 1.00 0.00 O ATOM 434 CB LYS A 27 5.217 0.736 -4.230 1.00 0.00 C ATOM 435 CG LYS A 27 6.127 1.744 -3.525 1.00 0.00 C ATOM 436 CD LYS A 27 6.056 3.088 -4.253 1.00 0.00 C ATOM 437 CE LYS A 27 5.896 4.216 -3.232 1.00 0.00 C ATOM 438 NZ LYS A 27 7.020 5.151 -3.512 1.00 0.00 N ATOM 0 H LYS A 27 4.237 -1.467 -4.043 1.00 0.00 H new ATOM 0 HA LYS A 27 4.086 0.738 -2.362 1.00 0.00 H new ATOM 0 HB2 LYS A 27 5.730 -0.220 -4.336 1.00 0.00 H new ATOM 0 HB3 LYS A 27 4.982 1.085 -5.236 1.00 0.00 H new ATOM 0 HG2 LYS A 27 5.820 1.864 -2.486 1.00 0.00 H new ATOM 0 HG3 LYS A 27 7.154 1.378 -3.513 1.00 0.00 H new ATOM 0 HD2 LYS A 27 6.960 3.242 -4.842 1.00 0.00 H new ATOM 0 HD3 LYS A 27 5.217 3.092 -4.949 1.00 0.00 H new ATOM 0 HE2 LYS A 27 4.932 4.713 -3.341 1.00 0.00 H new ATOM 0 HE3 LYS A 27 5.944 3.835 -2.212 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 6.978 5.952 -2.851 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 7.925 4.652 -3.394 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 6.944 5.503 -4.488 1.00 0.00 H new ATOM 452 N ARG A 28 2.552 1.540 -5.160 1.00 0.00 N ATOM 453 CA ARG A 28 1.507 2.471 -5.670 1.00 0.00 C ATOM 454 C ARG A 28 0.124 1.828 -5.531 1.00 0.00 C ATOM 455 O ARG A 28 -0.852 2.488 -5.237 1.00 0.00 O ATOM 456 CB ARG A 28 1.857 2.686 -7.142 1.00 0.00 C ATOM 457 CG ARG A 28 3.079 3.602 -7.246 1.00 0.00 C ATOM 458 CD ARG A 28 2.627 5.018 -7.608 1.00 0.00 C ATOM 459 NE ARG A 28 3.607 5.486 -8.626 1.00 0.00 N ATOM 460 CZ ARG A 28 3.346 6.540 -9.351 1.00 0.00 C ATOM 461 NH1 ARG A 28 2.224 7.189 -9.187 1.00 0.00 N ATOM 462 NH2 ARG A 28 4.208 6.949 -10.240 1.00 0.00 N ATOM 0 H ARG A 28 2.980 0.938 -5.863 1.00 0.00 H new ATOM 0 HA ARG A 28 1.478 3.411 -5.119 1.00 0.00 H new ATOM 0 HB2 ARG A 28 2.064 1.729 -7.621 1.00 0.00 H new ATOM 0 HB3 ARG A 28 1.011 3.129 -7.667 1.00 0.00 H new ATOM 0 HG2 ARG A 28 3.620 3.612 -6.300 1.00 0.00 H new ATOM 0 HG3 ARG A 28 3.767 3.224 -8.002 1.00 0.00 H new ATOM 0 HD2 ARG A 28 1.613 5.019 -8.007 1.00 0.00 H new ATOM 0 HD3 ARG A 28 2.626 5.668 -6.733 1.00 0.00 H new ATOM 0 HE ARG A 28 4.484 4.982 -8.757 1.00 0.00 H new ATOM 0 HH11 ARG A 28 1.549 6.873 -8.491 1.00 0.00 H new ATOM 0 HH12 ARG A 28 2.023 8.012 -9.755 1.00 0.00 H new ATOM 0 HH21 ARG A 28 5.086 6.446 -10.369 1.00 0.00 H new ATOM 0 HH22 ARG A 28 4.005 7.772 -10.807 1.00 0.00 H new ATOM 476 N LEU A 29 0.037 0.543 -5.745 1.00 0.00 N ATOM 477 CA LEU A 29 -1.276 -0.154 -5.633 1.00 0.00 C ATOM 478 C LEU A 29 -1.839 -0.046 -4.213 1.00 0.00 C ATOM 479 O LEU A 29 -2.952 0.402 -4.013 1.00 0.00 O ATOM 480 CB LEU A 29 -0.955 -1.612 -5.970 1.00 0.00 C ATOM 481 CG LEU A 29 -1.176 -1.883 -7.465 1.00 0.00 C ATOM 482 CD1 LEU A 29 -2.620 -2.335 -7.688 1.00 0.00 C ATOM 483 CD2 LEU A 29 -0.904 -0.618 -8.290 1.00 0.00 C ATOM 0 H LEU A 29 0.823 -0.057 -5.994 1.00 0.00 H new ATOM 0 HA LEU A 29 -2.029 0.278 -6.292 1.00 0.00 H new ATOM 0 HB2 LEU A 29 0.079 -1.833 -5.704 1.00 0.00 H new ATOM 0 HB3 LEU A 29 -1.586 -2.275 -5.378 1.00 0.00 H new ATOM 0 HG LEU A 29 -0.486 -2.664 -7.786 1.00 0.00 H new ATOM 0 HD11 LEU A 29 -2.781 -2.528 -8.749 1.00 0.00 H new ATOM 0 HD12 LEU A 29 -2.808 -3.246 -7.120 1.00 0.00 H new ATOM 0 HD13 LEU A 29 -3.302 -1.553 -7.354 1.00 0.00 H new ATOM 0 HD21 LEU A 29 -1.066 -0.831 -9.347 1.00 0.00 H new ATOM 0 HD22 LEU A 29 -1.580 0.176 -7.972 1.00 0.00 H new ATOM 0 HD23 LEU A 29 0.127 -0.299 -8.138 1.00 0.00 H new ATOM 495 N CYS A 30 -1.092 -0.457 -3.224 1.00 0.00 N ATOM 496 CA CYS A 30 -1.611 -0.379 -1.828 1.00 0.00 C ATOM 497 C CYS A 30 -0.465 -0.231 -0.822 1.00 0.00 C ATOM 498 O CYS A 30 -0.171 -1.145 -0.076 1.00 0.00 O ATOM 499 CB CYS A 30 -2.350 -1.697 -1.604 1.00 0.00 C ATOM 500 SG CYS A 30 -3.677 -1.442 -0.397 1.00 0.00 S ATOM 0 H CYS A 30 -0.152 -0.841 -3.321 1.00 0.00 H new ATOM 0 HA CYS A 30 -2.258 0.487 -1.688 1.00 0.00 H new ATOM 0 HB2 CYS A 30 -2.764 -2.060 -2.545 1.00 0.00 H new ATOM 0 HB3 CYS A 30 -1.658 -2.459 -1.245 1.00 0.00 H new ATOM 505 N PRO A 31 0.128 0.930 -0.822 1.00 0.00 N ATOM 506 CA PRO A 31 1.238 1.222 0.119 1.00 0.00 C ATOM 507 C PRO A 31 0.674 1.403 1.529 1.00 0.00 C ATOM 508 O PRO A 31 1.398 1.430 2.504 1.00 0.00 O ATOM 509 CB PRO A 31 1.811 2.538 -0.403 1.00 0.00 C ATOM 510 CG PRO A 31 0.686 3.182 -1.149 1.00 0.00 C ATOM 511 CD PRO A 31 -0.178 2.072 -1.689 1.00 0.00 C ATOM 0 HA PRO A 31 1.986 0.431 0.173 1.00 0.00 H new ATOM 0 HB2 PRO A 31 2.155 3.171 0.415 1.00 0.00 H new ATOM 0 HB3 PRO A 31 2.668 2.365 -1.054 1.00 0.00 H new ATOM 0 HG2 PRO A 31 0.110 3.833 -0.491 1.00 0.00 H new ATOM 0 HG3 PRO A 31 1.067 3.803 -1.960 1.00 0.00 H new ATOM 0 HD2 PRO A 31 -1.235 2.333 -1.647 1.00 0.00 H new ATOM 0 HD3 PRO A 31 0.056 1.856 -2.731 1.00 0.00 H new ATOM 519 N ARG A 32 -0.621 1.538 1.635 1.00 0.00 N ATOM 520 CA ARG A 32 -1.254 1.730 2.969 1.00 0.00 C ATOM 521 C ARG A 32 -1.151 0.450 3.808 1.00 0.00 C ATOM 522 O ARG A 32 -0.434 0.398 4.788 1.00 0.00 O ATOM 523 CB ARG A 32 -2.717 2.054 2.662 1.00 0.00 C ATOM 524 CG ARG A 32 -3.283 2.935 3.774 1.00 0.00 C ATOM 525 CD ARG A 32 -4.471 2.227 4.426 1.00 0.00 C ATOM 526 NE ARG A 32 -5.635 2.556 3.558 1.00 0.00 N ATOM 527 CZ ARG A 32 -6.824 2.107 3.858 1.00 0.00 C ATOM 528 NH1 ARG A 32 -6.995 1.355 4.912 1.00 0.00 N ATOM 529 NH2 ARG A 32 -7.844 2.409 3.100 1.00 0.00 N ATOM 0 H ARG A 32 -1.270 1.523 0.849 1.00 0.00 H new ATOM 0 HA ARG A 32 -0.768 2.517 3.545 1.00 0.00 H new ATOM 0 HB2 ARG A 32 -2.795 2.565 1.702 1.00 0.00 H new ATOM 0 HB3 ARG A 32 -3.296 1.134 2.581 1.00 0.00 H new ATOM 0 HG2 ARG A 32 -2.514 3.139 4.519 1.00 0.00 H new ATOM 0 HG3 ARG A 32 -3.597 3.897 3.368 1.00 0.00 H new ATOM 0 HD2 ARG A 32 -4.309 1.150 4.479 1.00 0.00 H new ATOM 0 HD3 ARG A 32 -4.628 2.576 5.447 1.00 0.00 H new ATOM 0 HE ARG A 32 -5.504 3.133 2.727 1.00 0.00 H new ATOM 0 HH11 ARG A 32 -6.199 1.117 5.503 1.00 0.00 H new ATOM 0 HH12 ARG A 32 -7.925 1.006 5.144 1.00 0.00 H new ATOM 0 HH21 ARG A 32 -7.711 2.995 2.275 1.00 0.00 H new ATOM 0 HH22 ARG A 32 -8.774 2.059 3.333 1.00 0.00 H new ATOM 543 N SER A 33 -1.867 -0.577 3.432 1.00 0.00 N ATOM 544 CA SER A 33 -1.822 -1.855 4.204 1.00 0.00 C ATOM 545 C SER A 33 -0.398 -2.155 4.677 1.00 0.00 C ATOM 546 O SER A 33 -0.158 -2.383 5.846 1.00 0.00 O ATOM 547 CB SER A 33 -2.293 -2.925 3.220 1.00 0.00 C ATOM 548 OG SER A 33 -3.561 -2.554 2.697 1.00 0.00 O ATOM 0 H SER A 33 -2.484 -0.586 2.620 1.00 0.00 H new ATOM 0 HA SER A 33 -2.444 -1.812 5.098 1.00 0.00 H new ATOM 0 HB2 SER A 33 -1.571 -3.035 2.411 1.00 0.00 H new ATOM 0 HB3 SER A 33 -2.361 -3.891 3.720 1.00 0.00 H new ATOM 0 HG SER A 33 -3.443 -2.138 1.818 1.00 0.00 H new ATOM 554 N CYS A 34 0.550 -2.163 3.781 1.00 0.00 N ATOM 555 CA CYS A 34 1.955 -2.459 4.190 1.00 0.00 C ATOM 556 C CYS A 34 2.632 -1.183 4.707 1.00 0.00 C ATOM 557 O CYS A 34 3.637 -1.236 5.387 1.00 0.00 O ATOM 558 CB CYS A 34 2.659 -2.972 2.927 1.00 0.00 C ATOM 559 SG CYS A 34 1.536 -4.008 1.945 1.00 0.00 S ATOM 0 H CYS A 34 0.415 -1.978 2.787 1.00 0.00 H new ATOM 0 HA CYS A 34 1.998 -3.194 4.994 1.00 0.00 H new ATOM 0 HB2 CYS A 34 3.002 -2.129 2.328 1.00 0.00 H new ATOM 0 HB3 CYS A 34 3.543 -3.546 3.205 1.00 0.00 H new ATOM 564 N ASP A 35 2.078 -0.038 4.399 1.00 0.00 N ATOM 565 CA ASP A 35 2.668 1.252 4.877 1.00 0.00 C ATOM 566 C ASP A 35 3.955 1.597 4.118 1.00 0.00 C ATOM 567 O ASP A 35 4.950 1.968 4.710 1.00 0.00 O ATOM 568 CB ASP A 35 2.970 1.036 6.363 1.00 0.00 C ATOM 569 CG ASP A 35 2.766 2.351 7.119 1.00 0.00 C ATOM 570 OD1 ASP A 35 3.316 3.351 6.688 1.00 0.00 O ATOM 571 OD2 ASP A 35 2.062 2.334 8.115 1.00 0.00 O ATOM 0 H ASP A 35 1.236 0.060 3.832 1.00 0.00 H new ATOM 0 HA ASP A 35 1.982 2.083 4.711 1.00 0.00 H new ATOM 0 HB2 ASP A 35 2.316 0.264 6.770 1.00 0.00 H new ATOM 0 HB3 ASP A 35 3.994 0.686 6.490 1.00 0.00 H new ATOM 576 N PHE A 36 3.945 1.501 2.816 1.00 0.00 N ATOM 577 CA PHE A 36 5.172 1.851 2.040 1.00 0.00 C ATOM 578 C PHE A 36 5.414 3.358 2.131 1.00 0.00 C ATOM 579 O PHE A 36 6.537 3.820 2.196 1.00 0.00 O ATOM 580 CB PHE A 36 4.870 1.466 0.592 1.00 0.00 C ATOM 581 CG PHE A 36 5.089 -0.013 0.390 1.00 0.00 C ATOM 582 CD1 PHE A 36 4.814 -0.918 1.421 1.00 0.00 C ATOM 583 CD2 PHE A 36 5.563 -0.482 -0.839 1.00 0.00 C ATOM 584 CE1 PHE A 36 5.013 -2.287 1.221 1.00 0.00 C ATOM 585 CE2 PHE A 36 5.762 -1.851 -1.038 1.00 0.00 C ATOM 586 CZ PHE A 36 5.487 -2.754 -0.008 1.00 0.00 C ATOM 0 H PHE A 36 3.147 1.198 2.258 1.00 0.00 H new ATOM 0 HA PHE A 36 6.056 1.338 2.418 1.00 0.00 H new ATOM 0 HB2 PHE A 36 3.840 1.726 0.346 1.00 0.00 H new ATOM 0 HB3 PHE A 36 5.511 2.032 -0.084 1.00 0.00 H new ATOM 0 HD1 PHE A 36 4.448 -0.559 2.371 1.00 0.00 H new ATOM 0 HD2 PHE A 36 5.776 0.215 -1.636 1.00 0.00 H new ATOM 0 HE1 PHE A 36 4.800 -2.985 2.017 1.00 0.00 H new ATOM 0 HE2 PHE A 36 6.128 -2.211 -1.988 1.00 0.00 H new ATOM 0 HZ PHE A 36 5.641 -3.812 -0.161 1.00 0.00 H new ATOM 596 N CYS A 37 4.359 4.124 2.127 1.00 0.00 N ATOM 597 CA CYS A 37 4.499 5.604 2.207 1.00 0.00 C ATOM 598 C CYS A 37 4.757 6.031 3.654 1.00 0.00 C ATOM 599 O CYS A 37 5.889 6.196 4.064 1.00 0.00 O ATOM 600 CB CYS A 37 3.156 6.143 1.713 1.00 0.00 C ATOM 601 SG CYS A 37 3.013 7.900 2.119 1.00 0.00 S ATOM 602 OXT CYS A 37 3.744 6.218 4.455 1.00 0.00 O ATOM 0 H CYS A 37 3.399 3.785 2.071 1.00 0.00 H new ATOM 0 HA CYS A 37 5.334 5.981 1.616 1.00 0.00 H new ATOM 0 HB2 CYS A 37 3.071 6.001 0.636 1.00 0.00 H new ATOM 0 HB3 CYS A 37 2.339 5.587 2.173 1.00 0.00 H new TER 608 CYS A 37