USER MOD reduce.3.24.130724 H: found=0, std=0, add=273, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 274 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 2 THR OG1 : rot -67:sc= 0.732 USER MOD Single : A 3 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 GLN : amide:sc= 0 X(o=0,f=-0.38) USER MOD Single : A 10 CYS SG : rot 9:sc= -2.85! USER MOD Single : A 11 LYS NZ :NH3+ -119:sc= 0.821 (180deg=-2.01!) USER MOD Single : A 13 LYS NZ :NH3+ -123:sc= -0.642 (180deg=-2.77) USER MOD Single : A 17 THR OG1 : rot -120:sc= 0 USER MOD Single : A 18 THR OG1 : rot -47:sc=0.000784 USER MOD Single : A 21 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 THR OG1 : rot 180:sc= 0.487! USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot 77:sc= 1.02 USER MOD Single : A 26 SER OG : rot -120:sc= 0.0293 USER MOD Single : A 27 HIS : no HD1:sc= -9.15! C(o=-9.1!,f=-11!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 114:sc= -0.598! USER MOD Single : A 32 LYS NZ :NH3+ -162:sc= -0.241 (180deg=-0.492) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 11 N THR A 2 -1.862 -6.701 2.732 1.00 0.00 N ATOM 12 CA THR A 2 -1.615 -7.618 3.831 1.00 0.00 C ATOM 13 C THR A 2 -0.555 -8.649 3.438 1.00 0.00 C ATOM 14 O THR A 2 -0.546 -9.764 3.955 1.00 0.00 O ATOM 15 CB THR A 2 -2.951 -8.246 4.235 1.00 0.00 C ATOM 16 OG1 THR A 2 -2.582 -9.370 5.026 1.00 0.00 O ATOM 17 CG2 THR A 2 -3.694 -8.857 3.043 1.00 0.00 C ATOM 0 HA THR A 2 -1.210 -7.095 4.697 1.00 0.00 H new ATOM 0 HB THR A 2 -3.579 -7.490 4.707 1.00 0.00 H new ATOM 0 HG1 THR A 2 -2.126 -10.030 4.463 1.00 0.00 H new ATOM 0 HG21 THR A 2 -4.635 -9.289 3.383 1.00 0.00 H new ATOM 0 HG22 THR A 2 -3.897 -8.081 2.304 1.00 0.00 H new ATOM 0 HG23 THR A 2 -3.079 -9.636 2.592 1.00 0.00 H new ATOM 25 N THR A 3 0.315 -8.238 2.525 1.00 0.00 N ATOM 26 CA THR A 3 1.377 -9.111 2.056 1.00 0.00 C ATOM 27 C THR A 3 2.609 -8.979 2.953 1.00 0.00 C ATOM 28 O THR A 3 2.698 -9.630 3.992 1.00 0.00 O ATOM 29 CB THR A 3 1.653 -8.774 0.590 1.00 0.00 C ATOM 30 OG1 THR A 3 0.428 -9.078 -0.073 1.00 0.00 O ATOM 31 CG2 THR A 3 2.668 -9.723 -0.048 1.00 0.00 C ATOM 0 H THR A 3 0.305 -7.312 2.098 1.00 0.00 H new ATOM 0 HA THR A 3 1.083 -10.159 2.113 1.00 0.00 H new ATOM 0 HB THR A 3 2.018 -7.750 0.516 1.00 0.00 H new ATOM 0 HG1 THR A 3 0.518 -8.887 -1.030 1.00 0.00 H new ATOM 0 HG21 THR A 3 2.827 -9.439 -1.088 1.00 0.00 H new ATOM 0 HG22 THR A 3 3.612 -9.663 0.493 1.00 0.00 H new ATOM 0 HG23 THR A 3 2.289 -10.744 -0.004 1.00 0.00 H new ATOM 39 N GLY A 4 3.532 -8.133 2.517 1.00 0.00 N ATOM 40 CA GLY A 4 4.755 -7.909 3.266 1.00 0.00 C ATOM 41 C GLY A 4 4.970 -6.416 3.531 1.00 0.00 C ATOM 42 O GLY A 4 4.140 -5.769 4.167 1.00 0.00 O ATOM 0 H GLY A 4 3.456 -7.595 1.654 1.00 0.00 H new ATOM 0 HA2 GLY A 4 4.710 -8.447 4.213 1.00 0.00 H new ATOM 0 HA3 GLY A 4 5.604 -8.310 2.712 1.00 0.00 H new ATOM 46 N PRO A 5 6.118 -5.901 3.014 1.00 0.00 N ATOM 47 CA PRO A 5 6.451 -4.497 3.188 1.00 0.00 C ATOM 48 C PRO A 5 5.602 -3.614 2.271 1.00 0.00 C ATOM 49 O PRO A 5 5.883 -2.427 2.112 1.00 0.00 O ATOM 50 CB PRO A 5 7.939 -4.407 2.887 1.00 0.00 C ATOM 51 CG PRO A 5 8.284 -5.667 2.109 1.00 0.00 C ATOM 52 CD PRO A 5 7.124 -6.637 2.256 1.00 0.00 C ATOM 0 HA PRO A 5 6.238 -4.135 4.194 1.00 0.00 H new ATOM 0 HB2 PRO A 5 8.166 -3.514 2.305 1.00 0.00 H new ATOM 0 HB3 PRO A 5 8.520 -4.344 3.807 1.00 0.00 H new ATOM 0 HG2 PRO A 5 8.455 -5.432 1.058 1.00 0.00 H new ATOM 0 HG3 PRO A 5 9.204 -6.111 2.490 1.00 0.00 H new ATOM 0 HD2 PRO A 5 6.740 -6.945 1.283 1.00 0.00 H new ATOM 0 HD3 PRO A 5 7.430 -7.543 2.779 1.00 0.00 H new ATOM 60 N CYS A 6 4.580 -4.226 1.694 1.00 0.00 N ATOM 61 CA CYS A 6 3.687 -3.512 0.798 1.00 0.00 C ATOM 62 C CYS A 6 4.470 -3.137 -0.462 1.00 0.00 C ATOM 63 O CYS A 6 4.076 -3.495 -1.570 1.00 0.00 O ATOM 64 CB CYS A 6 3.072 -2.285 1.474 1.00 0.00 C ATOM 65 SG CYS A 6 4.123 -0.786 1.447 1.00 0.00 S ATOM 0 H CYS A 6 4.350 -5.210 1.830 1.00 0.00 H new ATOM 0 HA CYS A 6 2.849 -4.154 0.526 1.00 0.00 H new ATOM 0 HB2 CYS A 6 2.124 -2.056 0.987 1.00 0.00 H new ATOM 0 HB3 CYS A 6 2.845 -2.534 2.511 1.00 0.00 H new ATOM 70 N CYS A 7 5.565 -2.421 -0.249 1.00 0.00 N ATOM 71 CA CYS A 7 6.406 -1.993 -1.353 1.00 0.00 C ATOM 72 C CYS A 7 6.720 -3.216 -2.219 1.00 0.00 C ATOM 73 O CYS A 7 7.748 -3.865 -2.033 1.00 0.00 O ATOM 74 CB CYS A 7 7.678 -1.301 -0.861 1.00 0.00 C ATOM 75 SG CYS A 7 7.511 0.498 -0.571 1.00 0.00 S ATOM 0 H CYS A 7 5.889 -2.127 0.672 1.00 0.00 H new ATOM 0 HA CYS A 7 5.876 -1.251 -1.951 1.00 0.00 H new ATOM 0 HB2 CYS A 7 7.997 -1.776 0.067 1.00 0.00 H new ATOM 0 HB3 CYS A 7 8.470 -1.465 -1.592 1.00 0.00 H new ATOM 80 N ARG A 8 5.814 -3.493 -3.146 1.00 0.00 N ATOM 81 CA ARG A 8 5.983 -4.625 -4.041 1.00 0.00 C ATOM 82 C ARG A 8 5.314 -5.869 -3.452 1.00 0.00 C ATOM 83 O ARG A 8 5.233 -6.905 -4.112 1.00 0.00 O ATOM 84 CB ARG A 8 7.463 -4.917 -4.287 1.00 0.00 C ATOM 85 CG ARG A 8 7.636 -6.064 -5.287 1.00 0.00 C ATOM 86 CD ARG A 8 6.941 -5.745 -6.612 1.00 0.00 C ATOM 87 NE ARG A 8 7.887 -5.923 -7.735 1.00 0.00 N ATOM 88 CZ ARG A 8 7.513 -6.165 -9.010 1.00 0.00 C ATOM 89 NH1 ARG A 8 6.206 -6.258 -9.333 1.00 0.00 N ATOM 90 NH2 ARG A 8 8.443 -6.306 -9.935 1.00 0.00 N ATOM 0 H ARG A 8 4.962 -2.953 -3.296 1.00 0.00 H new ATOM 0 HA ARG A 8 5.514 -4.371 -4.991 1.00 0.00 H new ATOM 0 HB2 ARG A 8 7.956 -4.022 -4.666 1.00 0.00 H new ATOM 0 HB3 ARG A 8 7.948 -5.174 -3.345 1.00 0.00 H new ATOM 0 HG2 ARG A 8 8.697 -6.242 -5.462 1.00 0.00 H new ATOM 0 HG3 ARG A 8 7.224 -6.982 -4.868 1.00 0.00 H new ATOM 0 HD2 ARG A 8 6.078 -6.397 -6.746 1.00 0.00 H new ATOM 0 HD3 ARG A 8 6.568 -4.721 -6.599 1.00 0.00 H new ATOM 0 HE ARG A 8 8.885 -5.859 -7.534 1.00 0.00 H new ATOM 0 HH11 ARG A 8 5.493 -6.145 -8.612 1.00 0.00 H new ATOM 0 HH12 ARG A 8 5.931 -6.441 -10.298 1.00 0.00 H new ATOM 0 HH21 ARG A 8 9.429 -6.232 -9.683 1.00 0.00 H new ATOM 0 HH22 ARG A 8 8.176 -6.489 -10.902 1.00 0.00 H new ATOM 104 N GLN A 9 4.851 -5.726 -2.219 1.00 0.00 N ATOM 105 CA GLN A 9 4.193 -6.825 -1.535 1.00 0.00 C ATOM 106 C GLN A 9 3.202 -6.289 -0.499 1.00 0.00 C ATOM 107 O GLN A 9 3.501 -6.262 0.694 1.00 0.00 O ATOM 108 CB GLN A 9 5.215 -7.758 -0.885 1.00 0.00 C ATOM 109 CG GLN A 9 5.654 -8.855 -1.856 1.00 0.00 C ATOM 110 CD GLN A 9 6.112 -10.105 -1.102 1.00 0.00 C ATOM 111 OE1 GLN A 9 5.376 -11.064 -0.932 1.00 0.00 O ATOM 112 NE2 GLN A 9 7.365 -10.042 -0.661 1.00 0.00 N ATOM 0 H GLN A 9 4.919 -4.865 -1.676 1.00 0.00 H new ATOM 0 HA GLN A 9 3.639 -7.406 -2.272 1.00 0.00 H new ATOM 0 HB2 GLN A 9 6.084 -7.184 -0.563 1.00 0.00 H new ATOM 0 HB3 GLN A 9 4.783 -8.210 0.008 1.00 0.00 H new ATOM 0 HG2 GLN A 9 4.828 -9.109 -2.520 1.00 0.00 H new ATOM 0 HG3 GLN A 9 6.466 -8.487 -2.483 1.00 0.00 H new ATOM 0 HE21 GLN A 9 7.927 -9.209 -0.838 1.00 0.00 H new ATOM 0 HE22 GLN A 9 7.764 -10.827 -0.146 1.00 0.00 H new ATOM 121 N CYS A 10 2.044 -5.876 -0.993 1.00 0.00 N ATOM 122 CA CYS A 10 1.009 -5.342 -0.124 1.00 0.00 C ATOM 123 C CYS A 10 0.433 -4.084 -0.781 1.00 0.00 C ATOM 124 O CYS A 10 -0.771 -3.997 -1.012 1.00 0.00 O ATOM 125 CB CYS A 10 1.540 -5.058 1.281 1.00 0.00 C ATOM 126 SG CYS A 10 0.338 -5.353 2.628 1.00 0.00 S ATOM 0 H CYS A 10 1.800 -5.900 -1.983 1.00 0.00 H new ATOM 0 HA CYS A 10 0.218 -6.082 0.001 1.00 0.00 H new ATOM 0 HB2 CYS A 10 2.419 -5.679 1.455 1.00 0.00 H new ATOM 0 HB3 CYS A 10 1.869 -4.020 1.327 1.00 0.00 H new ATOM 0 HG CYS A 10 -0.716 -5.942 2.147 1.00 0.00 H new ATOM 131 N LYS A 11 1.321 -3.143 -1.062 1.00 0.00 N ATOM 132 CA LYS A 11 0.917 -1.894 -1.687 1.00 0.00 C ATOM 133 C LYS A 11 0.525 -2.161 -3.141 1.00 0.00 C ATOM 134 O LYS A 11 0.700 -1.301 -4.002 1.00 0.00 O ATOM 135 CB LYS A 11 2.011 -0.837 -1.529 1.00 0.00 C ATOM 136 CG LYS A 11 2.983 -0.872 -2.711 1.00 0.00 C ATOM 137 CD LYS A 11 2.742 0.309 -3.654 1.00 0.00 C ATOM 138 CE LYS A 11 3.257 -0.001 -5.061 1.00 0.00 C ATOM 139 NZ LYS A 11 2.383 -0.992 -5.728 1.00 0.00 N ATOM 0 H LYS A 11 2.320 -3.220 -0.869 1.00 0.00 H new ATOM 0 HA LYS A 11 0.038 -1.485 -1.189 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.558 0.152 -1.455 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.556 -1.008 -0.601 1.00 0.00 H new ATOM 0 HG2 LYS A 11 4.009 -0.845 -2.344 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.864 -1.808 -3.257 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.677 0.536 -3.694 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.242 1.197 -3.267 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.294 0.915 -5.651 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.275 -0.385 -5.005 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.934 -1.844 -5.955 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 1.599 -1.246 -5.094 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.001 -0.583 -6.605 1.00 0.00 H new ATOM 153 N LEU A 12 0.001 -3.357 -3.369 1.00 0.00 N ATOM 154 CA LEU A 12 -0.417 -3.747 -4.704 1.00 0.00 C ATOM 155 C LEU A 12 -1.295 -2.646 -5.302 1.00 0.00 C ATOM 156 O LEU A 12 -1.478 -2.582 -6.517 1.00 0.00 O ATOM 157 CB LEU A 12 -1.089 -5.121 -4.675 1.00 0.00 C ATOM 158 CG LEU A 12 -2.512 -5.159 -4.113 1.00 0.00 C ATOM 159 CD1 LEU A 12 -3.543 -4.876 -5.209 1.00 0.00 C ATOM 160 CD2 LEU A 12 -2.784 -6.486 -3.401 1.00 0.00 C ATOM 0 H LEU A 12 -0.143 -4.068 -2.652 1.00 0.00 H new ATOM 0 HA LEU A 12 0.449 -3.854 -5.357 1.00 0.00 H new ATOM 0 HB2 LEU A 12 -1.110 -5.515 -5.691 1.00 0.00 H new ATOM 0 HB3 LEU A 12 -0.468 -5.795 -4.085 1.00 0.00 H new ATOM 0 HG LEU A 12 -2.607 -4.368 -3.369 1.00 0.00 H new ATOM 0 HD11 LEU A 12 -4.546 -4.909 -4.783 1.00 0.00 H new ATOM 0 HD12 LEU A 12 -3.361 -3.888 -5.633 1.00 0.00 H new ATOM 0 HD13 LEU A 12 -3.457 -5.629 -5.993 1.00 0.00 H new ATOM 0 HD21 LEU A 12 -3.802 -6.488 -3.011 1.00 0.00 H new ATOM 0 HD22 LEU A 12 -2.664 -7.308 -4.106 1.00 0.00 H new ATOM 0 HD23 LEU A 12 -2.080 -6.608 -2.578 1.00 0.00 H new ATOM 172 N LYS A 13 -1.817 -1.805 -4.420 1.00 0.00 N ATOM 173 CA LYS A 13 -2.671 -0.710 -4.845 1.00 0.00 C ATOM 174 C LYS A 13 -1.810 0.394 -5.462 1.00 0.00 C ATOM 175 O LYS A 13 -0.587 0.270 -5.526 1.00 0.00 O ATOM 176 CB LYS A 13 -3.545 -0.230 -3.684 1.00 0.00 C ATOM 177 CG LYS A 13 -2.726 0.587 -2.682 1.00 0.00 C ATOM 178 CD LYS A 13 -1.915 -0.328 -1.762 1.00 0.00 C ATOM 179 CE LYS A 13 -2.728 -1.559 -1.357 1.00 0.00 C ATOM 180 NZ LYS A 13 -4.052 -1.156 -0.829 1.00 0.00 N ATOM 0 H LYS A 13 -1.664 -1.861 -3.413 1.00 0.00 H new ATOM 0 HA LYS A 13 -3.363 -1.045 -5.618 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -4.366 0.376 -4.068 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -3.991 -1.088 -3.181 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -2.054 1.258 -3.217 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -3.392 1.211 -2.086 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -1.002 -0.641 -2.268 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -1.613 0.222 -0.871 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -2.858 -2.216 -2.217 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -2.186 -2.127 -0.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -4.172 -1.533 0.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -4.115 -0.118 -0.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -4.801 -1.533 -1.444 1.00 0.00 H new ATOM 194 N PRO A 14 -2.498 1.477 -5.914 1.00 0.00 N ATOM 195 CA PRO A 14 -1.809 2.601 -6.523 1.00 0.00 C ATOM 196 C PRO A 14 -1.101 3.449 -5.465 1.00 0.00 C ATOM 197 O PRO A 14 -1.014 4.668 -5.598 1.00 0.00 O ATOM 198 CB PRO A 14 -2.890 3.366 -7.271 1.00 0.00 C ATOM 199 CG PRO A 14 -4.212 2.910 -6.675 1.00 0.00 C ATOM 200 CD PRO A 14 -3.946 1.657 -5.854 1.00 0.00 C ATOM 0 HA PRO A 14 -1.016 2.290 -7.203 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -2.759 4.442 -7.154 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -2.850 3.155 -8.340 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -4.639 3.693 -6.049 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -4.935 2.703 -7.464 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -4.288 1.777 -4.826 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -4.470 0.795 -6.266 1.00 0.00 H new ATOM 208 N ALA A 15 -0.612 2.769 -4.437 1.00 0.00 N ATOM 209 CA ALA A 15 0.086 3.445 -3.357 1.00 0.00 C ATOM 210 C ALA A 15 -0.556 4.814 -3.119 1.00 0.00 C ATOM 211 O ALA A 15 -1.728 5.016 -3.428 1.00 0.00 O ATOM 212 CB ALA A 15 1.573 3.548 -3.697 1.00 0.00 C ATOM 0 H ALA A 15 -0.686 1.757 -4.330 1.00 0.00 H new ATOM 0 HA ALA A 15 0.003 2.877 -2.430 1.00 0.00 H new ATOM 0 HB1 ALA A 15 2.097 4.055 -2.887 1.00 0.00 H new ATOM 0 HB2 ALA A 15 1.987 2.548 -3.827 1.00 0.00 H new ATOM 0 HB3 ALA A 15 1.697 4.114 -4.620 1.00 0.00 H new ATOM 218 N GLY A 16 0.244 5.718 -2.571 1.00 0.00 N ATOM 219 CA GLY A 16 -0.231 7.062 -2.289 1.00 0.00 C ATOM 220 C GLY A 16 0.733 7.799 -1.356 1.00 0.00 C ATOM 221 O GLY A 16 1.406 8.741 -1.773 1.00 0.00 O ATOM 0 H GLY A 16 1.216 5.546 -2.315 1.00 0.00 H new ATOM 0 HA2 GLY A 16 -0.337 7.617 -3.221 1.00 0.00 H new ATOM 0 HA3 GLY A 16 -1.220 7.014 -1.832 1.00 0.00 H new ATOM 225 N THR A 17 0.771 7.341 -0.113 1.00 0.00 N ATOM 226 CA THR A 17 1.641 7.946 0.879 1.00 0.00 C ATOM 227 C THR A 17 2.583 6.896 1.472 1.00 0.00 C ATOM 228 O THR A 17 3.112 6.054 0.749 1.00 0.00 O ATOM 229 CB THR A 17 0.761 8.632 1.927 1.00 0.00 C ATOM 230 OG1 THR A 17 -0.304 9.199 1.167 1.00 0.00 O ATOM 231 CG2 THR A 17 1.446 9.839 2.570 1.00 0.00 C ATOM 0 H THR A 17 0.213 6.558 0.229 1.00 0.00 H new ATOM 0 HA THR A 17 2.286 8.702 0.430 1.00 0.00 H new ATOM 0 HB THR A 17 0.493 7.914 2.702 1.00 0.00 H new ATOM 0 HG1 THR A 17 -0.315 10.171 1.294 1.00 0.00 H new ATOM 0 HG21 THR A 17 0.778 10.288 3.305 1.00 0.00 H new ATOM 0 HG22 THR A 17 2.364 9.517 3.062 1.00 0.00 H new ATOM 0 HG23 THR A 17 1.685 10.574 1.801 1.00 0.00 H new ATOM 239 N THR A 18 2.765 6.982 2.782 1.00 0.00 N ATOM 240 CA THR A 18 3.634 6.049 3.480 1.00 0.00 C ATOM 241 C THR A 18 2.926 5.478 4.710 1.00 0.00 C ATOM 242 O THR A 18 3.508 4.695 5.457 1.00 0.00 O ATOM 243 CB THR A 18 4.938 6.778 3.812 1.00 0.00 C ATOM 244 OG1 THR A 18 5.922 5.747 3.808 1.00 0.00 O ATOM 245 CG2 THR A 18 4.962 7.310 5.247 1.00 0.00 C ATOM 0 H THR A 18 2.326 7.683 3.378 1.00 0.00 H new ATOM 0 HA THR A 18 3.875 5.189 2.856 1.00 0.00 H new ATOM 0 HB THR A 18 5.080 7.605 3.116 1.00 0.00 H new ATOM 0 HG1 THR A 18 5.593 4.979 4.320 1.00 0.00 H new ATOM 0 HG21 THR A 18 5.909 7.818 5.431 1.00 0.00 H new ATOM 0 HG22 THR A 18 4.140 8.011 5.389 1.00 0.00 H new ATOM 0 HG23 THR A 18 4.855 6.480 5.945 1.00 0.00 H new ATOM 253 N CYS A 19 1.679 5.894 4.882 1.00 0.00 N ATOM 254 CA CYS A 19 0.887 5.434 6.008 1.00 0.00 C ATOM 255 C CYS A 19 -0.400 6.262 6.061 1.00 0.00 C ATOM 256 O CYS A 19 -0.851 6.647 7.139 1.00 0.00 O ATOM 257 CB CYS A 19 1.669 5.511 7.321 1.00 0.00 C ATOM 258 SG CYS A 19 1.946 3.900 8.145 1.00 0.00 S ATOM 0 H CYS A 19 1.199 6.544 4.260 1.00 0.00 H new ATOM 0 HA CYS A 19 0.636 4.382 5.873 1.00 0.00 H new ATOM 0 HB2 CYS A 19 2.636 5.974 7.125 1.00 0.00 H new ATOM 0 HB3 CYS A 19 1.135 6.167 8.008 1.00 0.00 H new ATOM 263 N TRP A 20 -0.953 6.513 4.883 1.00 0.00 N ATOM 264 CA TRP A 20 -2.177 7.289 4.781 1.00 0.00 C ATOM 265 C TRP A 20 -3.213 6.440 4.042 1.00 0.00 C ATOM 266 O TRP A 20 -3.190 6.356 2.815 1.00 0.00 O ATOM 267 CB TRP A 20 -1.917 8.638 4.107 1.00 0.00 C ATOM 268 CG TRP A 20 -2.850 9.756 4.576 1.00 0.00 C ATOM 269 CD1 TRP A 20 -3.461 9.880 5.762 1.00 0.00 C ATOM 270 CD2 TRP A 20 -3.254 10.913 3.812 1.00 0.00 C ATOM 271 NE1 TRP A 20 -4.227 11.026 5.819 1.00 0.00 N ATOM 272 CE2 TRP A 20 -4.097 11.674 4.597 1.00 0.00 C ATOM 273 CE3 TRP A 20 -2.920 11.302 2.504 1.00 0.00 C ATOM 274 CZ2 TRP A 20 -4.675 12.872 4.160 1.00 0.00 C ATOM 275 CZ3 TRP A 20 -3.507 12.502 2.083 1.00 0.00 C ATOM 276 CH2 TRP A 20 -4.357 13.280 2.860 1.00 0.00 C ATOM 0 H TRP A 20 -0.576 6.193 3.991 1.00 0.00 H new ATOM 0 HA TRP A 20 -2.566 7.530 5.771 1.00 0.00 H new ATOM 0 HB2 TRP A 20 -0.886 8.935 4.297 1.00 0.00 H new ATOM 0 HB3 TRP A 20 -2.021 8.520 3.028 1.00 0.00 H new ATOM 0 HD1 TRP A 20 -3.366 9.172 6.572 1.00 0.00 H new ATOM 0 HE1 TRP A 20 -4.786 11.340 6.612 1.00 0.00 H new ATOM 0 HE3 TRP A 20 -2.263 10.722 1.873 1.00 0.00 H new ATOM 0 HZ2 TRP A 20 -5.332 13.451 4.793 1.00 0.00 H new ATOM 0 HZ3 TRP A 20 -3.283 12.847 1.084 1.00 0.00 H new ATOM 0 HH2 TRP A 20 -4.770 14.195 2.462 1.00 0.00 H new ATOM 287 N LYS A 21 -4.098 5.834 4.820 1.00 0.00 N ATOM 288 CA LYS A 21 -5.142 4.995 4.253 1.00 0.00 C ATOM 289 C LYS A 21 -6.305 5.877 3.792 1.00 0.00 C ATOM 290 O LYS A 21 -6.806 6.699 4.558 1.00 0.00 O ATOM 291 CB LYS A 21 -5.552 3.907 5.247 1.00 0.00 C ATOM 292 CG LYS A 21 -5.891 4.509 6.612 1.00 0.00 C ATOM 293 CD LYS A 21 -7.142 3.856 7.203 1.00 0.00 C ATOM 294 CE LYS A 21 -8.413 4.476 6.619 1.00 0.00 C ATOM 295 NZ LYS A 21 -9.177 3.467 5.853 1.00 0.00 N ATOM 0 H LYS A 21 -4.114 5.907 5.837 1.00 0.00 H new ATOM 0 HA LYS A 21 -4.773 4.469 3.373 1.00 0.00 H new ATOM 0 HB2 LYS A 21 -6.415 3.364 4.861 1.00 0.00 H new ATOM 0 HB3 LYS A 21 -4.743 3.185 5.355 1.00 0.00 H new ATOM 0 HG2 LYS A 21 -5.050 4.374 7.292 1.00 0.00 H new ATOM 0 HG3 LYS A 21 -6.050 5.583 6.511 1.00 0.00 H new ATOM 0 HD2 LYS A 21 -7.129 2.785 6.999 1.00 0.00 H new ATOM 0 HD3 LYS A 21 -7.141 3.974 8.287 1.00 0.00 H new ATOM 0 HE2 LYS A 21 -9.032 4.876 7.422 1.00 0.00 H new ATOM 0 HE3 LYS A 21 -8.152 5.312 5.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 -10.036 3.904 5.464 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 -8.590 3.104 5.075 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 -9.442 2.682 6.481 1.00 0.00 H new ATOM 309 N THR A 22 -6.700 5.675 2.545 1.00 0.00 N ATOM 310 CA THR A 22 -7.795 6.440 1.973 1.00 0.00 C ATOM 311 C THR A 22 -7.360 7.090 0.657 1.00 0.00 C ATOM 312 O THR A 22 -6.601 6.499 -0.110 1.00 0.00 O ATOM 313 CB THR A 22 -8.264 7.449 3.023 1.00 0.00 C ATOM 314 OG1 THR A 22 -9.392 8.076 2.420 1.00 0.00 O ATOM 315 CG2 THR A 22 -7.267 8.593 3.223 1.00 0.00 C ATOM 0 H THR A 22 -6.281 4.992 1.913 1.00 0.00 H new ATOM 0 HA THR A 22 -8.638 5.797 1.719 1.00 0.00 H new ATOM 0 HB THR A 22 -8.425 6.937 3.972 1.00 0.00 H new ATOM 0 HG1 THR A 22 -9.761 8.745 3.034 1.00 0.00 H new ATOM 0 HG21 THR A 22 -7.648 9.280 3.978 1.00 0.00 H new ATOM 0 HG22 THR A 22 -6.310 8.188 3.551 1.00 0.00 H new ATOM 0 HG23 THR A 22 -7.132 9.127 2.282 1.00 0.00 H new ATOM 323 N SER A 23 -7.862 8.295 0.436 1.00 0.00 N ATOM 324 CA SER A 23 -7.535 9.032 -0.773 1.00 0.00 C ATOM 325 C SER A 23 -7.929 8.215 -2.006 1.00 0.00 C ATOM 326 O SER A 23 -7.454 8.479 -3.109 1.00 0.00 O ATOM 327 CB SER A 23 -6.045 9.380 -0.822 1.00 0.00 C ATOM 328 OG SER A 23 -5.793 10.710 -0.375 1.00 0.00 O ATOM 0 H SER A 23 -8.493 8.780 1.074 1.00 0.00 H new ATOM 0 HA SER A 23 -8.098 9.965 -0.767 1.00 0.00 H new ATOM 0 HB2 SER A 23 -5.488 8.677 -0.202 1.00 0.00 H new ATOM 0 HB3 SER A 23 -5.679 9.265 -1.842 1.00 0.00 H new ATOM 0 HG SER A 23 -4.831 10.893 -0.420 1.00 0.00 H new ATOM 334 N LEU A 24 -8.792 7.236 -1.776 1.00 0.00 N ATOM 335 CA LEU A 24 -9.256 6.378 -2.853 1.00 0.00 C ATOM 336 C LEU A 24 -8.912 4.923 -2.525 1.00 0.00 C ATOM 337 O LEU A 24 -9.327 4.009 -3.234 1.00 0.00 O ATOM 338 CB LEU A 24 -8.696 6.855 -4.196 1.00 0.00 C ATOM 339 CG LEU A 24 -9.178 6.091 -5.431 1.00 0.00 C ATOM 340 CD1 LEU A 24 -10.678 6.290 -5.649 1.00 0.00 C ATOM 341 CD2 LEU A 24 -8.362 6.479 -6.667 1.00 0.00 C ATOM 0 H LEU A 24 -9.182 7.018 -0.859 1.00 0.00 H new ATOM 0 HA LEU A 24 -10.340 6.436 -2.946 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.952 7.907 -4.321 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -7.608 6.794 -4.156 1.00 0.00 H new ATOM 0 HG LEU A 24 -9.017 5.027 -5.259 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -10.994 5.736 -6.533 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.224 5.926 -4.779 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -10.888 7.350 -5.791 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -8.724 5.922 -7.531 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -8.469 7.548 -6.853 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -7.311 6.244 -6.498 1.00 0.00 H new ATOM 353 N THR A 25 -8.155 4.756 -1.450 1.00 0.00 N ATOM 354 CA THR A 25 -7.750 3.428 -1.020 1.00 0.00 C ATOM 355 C THR A 25 -6.524 3.514 -0.110 1.00 0.00 C ATOM 356 O THR A 25 -5.717 4.436 -0.233 1.00 0.00 O ATOM 357 CB THR A 25 -7.522 2.576 -2.268 1.00 0.00 C ATOM 358 OG1 THR A 25 -8.727 1.828 -2.404 1.00 0.00 O ATOM 359 CG2 THR A 25 -6.443 1.510 -2.061 1.00 0.00 C ATOM 0 H THR A 25 -7.812 5.517 -0.865 1.00 0.00 H new ATOM 0 HA THR A 25 -8.527 2.951 -0.422 1.00 0.00 H new ATOM 0 HB THR A 25 -7.240 3.221 -3.100 1.00 0.00 H new ATOM 0 HG1 THR A 25 -9.431 2.405 -2.767 1.00 0.00 H new ATOM 0 HG21 THR A 25 -6.321 0.933 -2.978 1.00 0.00 H new ATOM 0 HG22 THR A 25 -5.499 1.992 -1.807 1.00 0.00 H new ATOM 0 HG23 THR A 25 -6.740 0.844 -1.250 1.00 0.00 H new ATOM 367 N SER A 26 -6.419 2.542 0.785 1.00 0.00 N ATOM 368 CA SER A 26 -5.305 2.496 1.715 1.00 0.00 C ATOM 369 C SER A 26 -4.010 2.890 1.001 1.00 0.00 C ATOM 370 O SER A 26 -3.449 2.099 0.245 1.00 0.00 O ATOM 371 CB SER A 26 -5.165 1.105 2.338 1.00 0.00 C ATOM 372 OG SER A 26 -6.431 0.526 2.640 1.00 0.00 O ATOM 0 H SER A 26 -7.089 1.779 0.885 1.00 0.00 H new ATOM 0 HA SER A 26 -5.500 3.207 2.518 1.00 0.00 H new ATOM 0 HB2 SER A 26 -4.623 0.454 1.653 1.00 0.00 H new ATOM 0 HB3 SER A 26 -4.571 1.174 3.249 1.00 0.00 H new ATOM 0 HG SER A 26 -6.486 0.343 3.601 1.00 0.00 H new ATOM 378 N HIS A 27 -3.576 4.114 1.265 1.00 0.00 N ATOM 379 CA HIS A 27 -2.358 4.623 0.659 1.00 0.00 C ATOM 380 C HIS A 27 -1.240 4.661 1.701 1.00 0.00 C ATOM 381 O HIS A 27 -0.440 5.594 1.725 1.00 0.00 O ATOM 382 CB HIS A 27 -2.605 5.984 0.005 1.00 0.00 C ATOM 383 CG HIS A 27 -3.269 5.904 -1.350 1.00 0.00 C ATOM 384 ND1 HIS A 27 -3.790 4.727 -1.861 1.00 0.00 N ATOM 385 CD2 HIS A 27 -3.493 6.864 -2.292 1.00 0.00 C ATOM 386 CE1 HIS A 27 -4.301 4.981 -3.056 1.00 0.00 C ATOM 387 NE2 HIS A 27 -4.115 6.306 -3.323 1.00 0.00 N ATOM 0 H HIS A 27 -4.047 4.768 1.891 1.00 0.00 H new ATOM 0 HA HIS A 27 -2.039 3.953 -0.139 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -3.226 6.586 0.668 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -1.653 6.504 -0.099 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -3.212 7.904 -2.212 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -4.781 4.264 -3.706 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -4.406 6.788 -4.174 1.00 0.00 H new ATOM 396 N TYR A 28 -1.222 3.635 2.539 1.00 0.00 N ATOM 397 CA TYR A 28 -0.215 3.539 3.584 1.00 0.00 C ATOM 398 C TYR A 28 1.119 3.053 3.015 1.00 0.00 C ATOM 399 O TYR A 28 1.871 2.355 3.694 1.00 0.00 O ATOM 400 CB TYR A 28 -0.738 2.503 4.580 1.00 0.00 C ATOM 401 CG TYR A 28 -1.115 3.086 5.944 1.00 0.00 C ATOM 402 CD1 TYR A 28 -2.058 4.090 6.028 1.00 0.00 C ATOM 403 CD2 TYR A 28 -0.511 2.609 7.089 1.00 0.00 C ATOM 404 CE1 TYR A 28 -2.412 4.640 7.312 1.00 0.00 C ATOM 405 CE2 TYR A 28 -0.865 3.159 8.372 1.00 0.00 C ATOM 406 CZ TYR A 28 -1.798 4.147 8.420 1.00 0.00 C ATOM 407 OH TYR A 28 -2.132 4.665 9.631 1.00 0.00 O ATOM 0 H TYR A 28 -1.888 2.863 2.516 1.00 0.00 H new ATOM 0 HA TYR A 28 -0.045 4.512 4.044 1.00 0.00 H new ATOM 0 HB2 TYR A 28 -1.612 2.012 4.152 1.00 0.00 H new ATOM 0 HB3 TYR A 28 0.022 1.735 4.722 1.00 0.00 H new ATOM 0 HD1 TYR A 28 -2.531 4.463 5.132 1.00 0.00 H new ATOM 0 HD2 TYR A 28 0.227 1.823 7.023 1.00 0.00 H new ATOM 0 HE1 TYR A 28 -3.148 5.426 7.392 1.00 0.00 H new ATOM 0 HE2 TYR A 28 -0.400 2.795 9.276 1.00 0.00 H new ATOM 0 HH TYR A 28 -1.615 4.216 10.332 1.00 0.00 H new ATOM 417 N CYS A 29 1.373 3.440 1.773 1.00 0.00 N ATOM 418 CA CYS A 29 2.605 3.052 1.106 1.00 0.00 C ATOM 419 C CYS A 29 2.713 3.842 -0.200 1.00 0.00 C ATOM 420 O CYS A 29 1.798 4.582 -0.559 1.00 0.00 O ATOM 421 CB CYS A 29 2.668 1.542 0.868 1.00 0.00 C ATOM 422 SG CYS A 29 4.358 0.862 0.698 1.00 0.00 S ATOM 0 H CYS A 29 0.747 4.018 1.212 1.00 0.00 H new ATOM 0 HA CYS A 29 3.457 3.288 1.743 1.00 0.00 H new ATOM 0 HB2 CYS A 29 2.170 1.037 1.695 1.00 0.00 H new ATOM 0 HB3 CYS A 29 2.104 1.307 -0.035 1.00 0.00 H new ATOM 427 N THR A 30 3.837 3.656 -0.875 1.00 0.00 N ATOM 428 CA THR A 30 4.077 4.342 -2.134 1.00 0.00 C ATOM 429 C THR A 30 4.447 3.336 -3.228 1.00 0.00 C ATOM 430 O THR A 30 4.087 3.518 -4.390 1.00 0.00 O ATOM 431 CB THR A 30 5.150 5.405 -1.898 1.00 0.00 C ATOM 432 OG1 THR A 30 5.883 4.915 -0.778 1.00 0.00 O ATOM 433 CG2 THR A 30 4.562 6.730 -1.407 1.00 0.00 C ATOM 0 H THR A 30 4.592 3.040 -0.574 1.00 0.00 H new ATOM 0 HA THR A 30 3.176 4.843 -2.488 1.00 0.00 H new ATOM 0 HB THR A 30 5.704 5.573 -2.821 1.00 0.00 H new ATOM 0 HG1 THR A 30 6.794 4.687 -1.058 1.00 0.00 H new ATOM 0 HG21 THR A 30 5.366 7.451 -1.255 1.00 0.00 H new ATOM 0 HG22 THR A 30 3.864 7.116 -2.150 1.00 0.00 H new ATOM 0 HG23 THR A 30 4.037 6.568 -0.466 1.00 0.00 H new ATOM 441 N GLY A 31 5.161 2.299 -2.816 1.00 0.00 N ATOM 442 CA GLY A 31 5.584 1.265 -3.744 1.00 0.00 C ATOM 443 C GLY A 31 7.110 1.229 -3.865 1.00 0.00 C ATOM 444 O GLY A 31 7.713 2.140 -4.430 1.00 0.00 O ATOM 0 H GLY A 31 5.457 2.153 -1.851 1.00 0.00 H new ATOM 0 HA2 GLY A 31 5.219 0.295 -3.405 1.00 0.00 H new ATOM 0 HA3 GLY A 31 5.142 1.447 -4.724 1.00 0.00 H new ATOM 448 N LYS A 32 7.689 0.167 -3.325 1.00 0.00 N ATOM 449 CA LYS A 32 9.131 0.000 -3.366 1.00 0.00 C ATOM 450 C LYS A 32 9.761 0.759 -2.197 1.00 0.00 C ATOM 451 O LYS A 32 10.516 0.186 -1.412 1.00 0.00 O ATOM 452 CB LYS A 32 9.680 0.410 -4.733 1.00 0.00 C ATOM 453 CG LYS A 32 8.752 -0.056 -5.858 1.00 0.00 C ATOM 454 CD LYS A 32 8.157 -1.429 -5.545 1.00 0.00 C ATOM 455 CE LYS A 32 7.945 -2.239 -6.825 1.00 0.00 C ATOM 456 NZ LYS A 32 9.066 -3.184 -7.032 1.00 0.00 N ATOM 0 H LYS A 32 7.185 -0.586 -2.857 1.00 0.00 H new ATOM 0 HA LYS A 32 9.396 -1.050 -3.245 1.00 0.00 H new ATOM 0 HB2 LYS A 32 9.792 1.493 -4.774 1.00 0.00 H new ATOM 0 HB3 LYS A 32 10.672 -0.018 -4.874 1.00 0.00 H new ATOM 0 HG2 LYS A 32 7.950 0.669 -5.996 1.00 0.00 H new ATOM 0 HG3 LYS A 32 9.306 -0.101 -6.796 1.00 0.00 H new ATOM 0 HD2 LYS A 32 8.821 -1.972 -4.872 1.00 0.00 H new ATOM 0 HD3 LYS A 32 7.206 -1.308 -5.026 1.00 0.00 H new ATOM 0 HE2 LYS A 32 7.005 -2.788 -6.764 1.00 0.00 H new ATOM 0 HE3 LYS A 32 7.866 -1.566 -7.679 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 9.076 -3.499 -8.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 9.965 -2.710 -6.810 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 8.946 -4.007 -6.408 1.00 0.00 H new ATOM 470 N SER A 33 9.430 2.040 -2.118 1.00 0.00 N ATOM 471 CA SER A 33 9.953 2.885 -1.058 1.00 0.00 C ATOM 472 C SER A 33 8.838 3.245 -0.075 1.00 0.00 C ATOM 473 O SER A 33 8.228 4.307 -0.184 1.00 0.00 O ATOM 474 CB SER A 33 10.588 4.154 -1.629 1.00 0.00 C ATOM 475 OG SER A 33 11.966 3.970 -1.943 1.00 0.00 O ATOM 0 H SER A 33 8.806 2.513 -2.771 1.00 0.00 H new ATOM 0 HA SER A 33 10.727 2.329 -0.529 1.00 0.00 H new ATOM 0 HB2 SER A 33 10.049 4.456 -2.527 1.00 0.00 H new ATOM 0 HB3 SER A 33 10.486 4.966 -0.908 1.00 0.00 H new ATOM 0 HG SER A 33 12.333 4.803 -2.306 1.00 0.00 H new ATOM 481 N CYS A 34 8.605 2.339 0.864 1.00 0.00 N ATOM 482 CA CYS A 34 7.573 2.546 1.865 1.00 0.00 C ATOM 483 C CYS A 34 7.765 1.511 2.974 1.00 0.00 C ATOM 484 O CYS A 34 8.883 1.065 3.227 1.00 0.00 O ATOM 485 CB CYS A 34 6.172 2.479 1.256 1.00 0.00 C ATOM 486 SG CYS A 34 5.710 0.846 0.574 1.00 0.00 S ATOM 0 H CYS A 34 9.114 1.459 0.952 1.00 0.00 H new ATOM 0 HA CYS A 34 7.666 3.547 2.285 1.00 0.00 H new ATOM 0 HB2 CYS A 34 5.445 2.757 2.020 1.00 0.00 H new ATOM 0 HB3 CYS A 34 6.100 3.222 0.462 1.00 0.00 H new ATOM 491 N ASP A 35 6.656 1.157 3.608 1.00 0.00 N ATOM 492 CA ASP A 35 6.687 0.181 4.683 1.00 0.00 C ATOM 493 C ASP A 35 5.505 0.427 5.623 1.00 0.00 C ATOM 494 O ASP A 35 5.693 0.851 6.763 1.00 0.00 O ATOM 495 CB ASP A 35 7.976 0.302 5.500 1.00 0.00 C ATOM 496 CG ASP A 35 9.072 -0.698 5.131 1.00 0.00 C ATOM 497 OD1 ASP A 35 10.227 -0.321 4.891 1.00 0.00 O ATOM 498 OD2 ASP A 35 8.694 -1.931 5.096 1.00 0.00 O ATOM 0 H ASP A 35 5.730 1.529 3.397 1.00 0.00 H new ATOM 0 HA ASP A 35 6.635 -0.813 4.239 1.00 0.00 H new ATOM 0 HB2 ASP A 35 8.371 1.311 5.380 1.00 0.00 H new ATOM 0 HB3 ASP A 35 7.732 0.178 6.555 1.00 0.00 H new ATOM 504 N CYS A 36 4.315 0.152 5.111 1.00 0.00 N ATOM 505 CA CYS A 36 3.103 0.340 5.892 1.00 0.00 C ATOM 506 C CYS A 36 1.978 -0.456 5.229 1.00 0.00 C ATOM 507 O CYS A 36 1.961 -0.616 4.009 1.00 0.00 O ATOM 508 CB CYS A 36 2.747 1.820 6.037 1.00 0.00 C ATOM 509 SG CYS A 36 3.042 2.521 7.702 1.00 0.00 S ATOM 0 H CYS A 36 4.163 -0.199 4.166 1.00 0.00 H new ATOM 0 HA CYS A 36 3.259 -0.028 6.906 1.00 0.00 H new ATOM 0 HB2 CYS A 36 3.325 2.391 5.310 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.695 1.953 5.783 1.00 0.00 H new ATOM 514 N PRO A 37 1.040 -0.947 6.082 1.00 0.00 N ATOM 515 CA PRO A 37 -0.087 -1.722 5.591 1.00 0.00 C ATOM 516 C PRO A 37 -1.122 -0.818 4.919 1.00 0.00 C ATOM 517 O PRO A 37 -1.418 0.269 5.415 1.00 0.00 O ATOM 518 CB PRO A 37 -0.631 -2.442 6.815 1.00 0.00 C ATOM 519 CG PRO A 37 -0.087 -1.691 8.017 1.00 0.00 C ATOM 520 CD PRO A 37 1.028 -0.778 7.532 1.00 0.00 C ATOM 0 HA PRO A 37 0.197 -2.437 4.819 1.00 0.00 H new ATOM 0 HB2 PRO A 37 -1.721 -2.442 6.815 1.00 0.00 H new ATOM 0 HB3 PRO A 37 -0.312 -3.484 6.829 1.00 0.00 H new ATOM 0 HG2 PRO A 37 -0.877 -1.109 8.493 1.00 0.00 H new ATOM 0 HG3 PRO A 37 0.289 -2.389 8.765 1.00 0.00 H new ATOM 0 HD2 PRO A 37 0.839 0.259 7.808 1.00 0.00 H new ATOM 0 HD3 PRO A 37 1.986 -1.055 7.971 1.00 0.00 H new ATOM 528 N LEU A 38 -1.646 -1.300 3.802 1.00 0.00 N ATOM 529 CA LEU A 38 -2.642 -0.550 3.056 1.00 0.00 C ATOM 530 C LEU A 38 -3.956 -1.333 3.039 1.00 0.00 C ATOM 531 O LEU A 38 -4.384 -1.808 1.988 1.00 0.00 O ATOM 532 CB LEU A 38 -2.116 -0.197 1.665 1.00 0.00 C ATOM 533 CG LEU A 38 -0.617 0.089 1.566 1.00 0.00 C ATOM 534 CD1 LEU A 38 0.154 -1.165 1.148 1.00 0.00 C ATOM 535 CD2 LEU A 38 -0.343 1.268 0.630 1.00 0.00 C ATOM 0 H LEU A 38 -1.399 -2.202 3.395 1.00 0.00 H new ATOM 0 HA LEU A 38 -2.846 0.403 3.544 1.00 0.00 H new ATOM 0 HB2 LEU A 38 -2.354 -1.019 0.989 1.00 0.00 H new ATOM 0 HB3 LEU A 38 -2.657 0.678 1.305 1.00 0.00 H new ATOM 0 HG LEU A 38 -0.258 0.374 2.555 1.00 0.00 H new ATOM 0 HD11 LEU A 38 1.217 -0.934 1.085 1.00 0.00 H new ATOM 0 HD12 LEU A 38 -0.004 -1.952 1.886 1.00 0.00 H new ATOM 0 HD13 LEU A 38 -0.202 -1.504 0.175 1.00 0.00 H new ATOM 0 HD21 LEU A 38 0.731 1.450 0.578 1.00 0.00 H new ATOM 0 HD22 LEU A 38 -0.721 1.037 -0.366 1.00 0.00 H new ATOM 0 HD23 LEU A 38 -0.844 2.158 1.010 1.00 0.00 H new ATOM 547 N TYR A 39 -4.558 -1.444 4.213 1.00 0.00 N ATOM 548 CA TYR A 39 -5.815 -2.162 4.344 1.00 0.00 C ATOM 549 C TYR A 39 -6.570 -1.718 5.599 1.00 0.00 C ATOM 550 O TYR A 39 -5.996 -1.654 6.685 1.00 0.00 O ATOM 551 CB TYR A 39 -5.445 -3.640 4.483 1.00 0.00 C ATOM 552 CG TYR A 39 -6.327 -4.413 5.465 1.00 0.00 C ATOM 553 CD1 TYR A 39 -7.636 -4.703 5.136 1.00 0.00 C ATOM 554 CD2 TYR A 39 -5.814 -4.823 6.679 1.00 0.00 C ATOM 555 CE1 TYR A 39 -8.466 -5.431 6.059 1.00 0.00 C ATOM 556 CE2 TYR A 39 -6.645 -5.551 7.603 1.00 0.00 C ATOM 557 CZ TYR A 39 -7.929 -5.818 7.247 1.00 0.00 C ATOM 558 OH TYR A 39 -8.714 -6.507 8.120 1.00 0.00 O ATOM 0 H TYR A 39 -4.199 -1.049 5.082 1.00 0.00 H new ATOM 0 HA TYR A 39 -6.457 -1.971 3.484 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -5.509 -4.113 3.503 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -4.407 -3.715 4.806 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -8.037 -4.383 4.186 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -4.789 -4.598 6.936 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -9.492 -5.665 5.814 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -6.257 -5.877 8.557 1.00 0.00 H new ATOM 0 HH TYR A 39 -8.199 -6.719 8.926 1.00 0.00 H new