USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 218 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 NoAdj-H: A 50 HIS HE2 : A 50 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 30 LYS NZ :NH3+ -169:sc= -0.0143 (180deg=-0.153) USER MOD Single : A 33 SER OG : rot 130:sc= 0 USER MOD Single : A 38 SER OG : rot -49:sc= 0.154 USER MOD Single : A 39 LYS NZ :NH3+ 173:sc=-0.00546 (180deg=-0.0827) USER MOD Single : A 42 SER OG : rot 63:sc= 0.817 USER MOD Single : A 47 CYS SG : rot -150:sc= -0.133 USER MOD Single : A 48 LYS NZ :NH3+ 157:sc= 1.2 (180deg=0.75) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot -8:sc= 1.14 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -13.861 -0.011 -2.167 1.00 2.23 N ATOM 2 CA LYS A 30 -12.547 0.222 -1.530 1.00 1.92 C ATOM 3 C LYS A 30 -11.672 1.063 -2.449 1.00 1.43 C ATOM 4 O LYS A 30 -11.322 0.638 -3.548 1.00 1.68 O ATOM 5 CB LYS A 30 -11.847 -1.106 -1.226 1.00 2.43 C ATOM 6 CG LYS A 30 -12.648 -2.037 -0.330 1.00 3.14 C ATOM 7 CD LYS A 30 -11.896 -3.327 -0.032 1.00 3.64 C ATOM 8 CE LYS A 30 -11.605 -4.118 -1.301 1.00 4.48 C ATOM 9 NZ LYS A 30 -12.845 -4.507 -2.021 1.00 5.09 N ATOM 0 HA LYS A 30 -12.708 0.752 -0.591 1.00 1.92 H new ATOM 0 HB2 LYS A 30 -11.635 -1.616 -2.165 1.00 2.43 H new ATOM 0 HB3 LYS A 30 -10.888 -0.899 -0.752 1.00 2.43 H new ATOM 0 HG2 LYS A 30 -12.881 -1.529 0.606 1.00 3.14 H new ATOM 0 HG3 LYS A 30 -13.598 -2.273 -0.809 1.00 3.14 H new ATOM 0 HD2 LYS A 30 -10.959 -3.093 0.473 1.00 3.64 H new ATOM 0 HD3 LYS A 30 -12.483 -3.940 0.652 1.00 3.64 H new ATOM 0 HE2 LYS A 30 -10.976 -3.522 -1.962 1.00 4.48 H new ATOM 0 HE3 LYS A 30 -11.039 -5.014 -1.046 1.00 4.48 H new ATOM 0 HZ1 LYS A 30 -12.613 -5.194 -2.766 1.00 5.09 H new ATOM 0 HZ2 LYS A 30 -13.515 -4.936 -1.351 1.00 5.09 H new ATOM 0 HZ3 LYS A 30 -13.276 -3.664 -2.450 1.00 5.09 H new ATOM 23 N PRO A 31 -11.315 2.278 -2.006 1.00 1.18 N ATOM 24 CA PRO A 31 -10.507 3.206 -2.803 1.00 1.26 C ATOM 25 C PRO A 31 -9.101 2.676 -3.056 1.00 1.06 C ATOM 26 O PRO A 31 -8.585 2.755 -4.171 1.00 1.47 O ATOM 27 CB PRO A 31 -10.461 4.479 -1.949 1.00 1.70 C ATOM 28 CG PRO A 31 -10.765 4.028 -0.563 1.00 1.85 C ATOM 29 CD PRO A 31 -11.685 2.849 -0.700 1.00 1.52 C ATOM 0 HA PRO A 31 -10.933 3.366 -3.794 1.00 1.26 H new ATOM 0 HB2 PRO A 31 -9.482 4.955 -2.003 1.00 1.70 H new ATOM 0 HB3 PRO A 31 -11.191 5.212 -2.294 1.00 1.70 H new ATOM 0 HG2 PRO A 31 -9.853 3.751 -0.035 1.00 1.85 H new ATOM 0 HG3 PRO A 31 -11.236 4.825 0.012 1.00 1.85 H new ATOM 0 HD2 PRO A 31 -11.541 2.131 0.108 1.00 1.52 H new ATOM 0 HD3 PRO A 31 -12.732 3.151 -0.676 1.00 1.52 H new ATOM 37 N PHE A 32 -8.484 2.129 -2.021 1.00 0.64 N ATOM 38 CA PHE A 32 -7.145 1.588 -2.144 1.00 0.51 C ATOM 39 C PHE A 32 -7.063 0.243 -1.452 1.00 0.49 C ATOM 40 O PHE A 32 -7.685 0.031 -0.411 1.00 0.67 O ATOM 41 CB PHE A 32 -6.112 2.558 -1.565 1.00 0.47 C ATOM 42 CG PHE A 32 -6.009 3.837 -2.341 1.00 0.76 C ATOM 43 CD1 PHE A 32 -5.158 3.933 -3.432 1.00 0.89 C ATOM 44 CD2 PHE A 32 -6.770 4.938 -1.989 1.00 1.21 C ATOM 45 CE1 PHE A 32 -5.070 5.106 -4.155 1.00 1.27 C ATOM 46 CE2 PHE A 32 -6.686 6.113 -2.708 1.00 1.69 C ATOM 47 CZ PHE A 32 -5.835 6.198 -3.794 1.00 1.68 C ATOM 0 H PHE A 32 -8.890 2.049 -1.089 1.00 0.64 H new ATOM 0 HA PHE A 32 -6.921 1.451 -3.202 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.375 2.786 -0.532 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -5.137 2.072 -1.545 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -4.558 3.082 -3.719 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -7.437 4.877 -1.142 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -4.403 5.170 -5.002 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -7.285 6.965 -2.422 1.00 1.69 H new ATOM 0 HZ PHE A 32 -5.768 7.116 -4.359 1.00 1.68 H new ATOM 57 N SER A 33 -6.323 -0.671 -2.048 1.00 0.69 N ATOM 58 CA SER A 33 -6.176 -2.007 -1.503 1.00 0.73 C ATOM 59 C SER A 33 -4.798 -2.564 -1.817 1.00 0.80 C ATOM 60 O SER A 33 -4.401 -2.665 -2.979 1.00 1.06 O ATOM 61 CB SER A 33 -7.253 -2.942 -2.059 1.00 0.83 C ATOM 62 OG SER A 33 -8.551 -2.485 -1.721 1.00 1.39 O ATOM 0 H SER A 33 -5.811 -0.512 -2.916 1.00 0.69 H new ATOM 0 HA SER A 33 -6.293 -1.943 -0.421 1.00 0.73 H new ATOM 0 HB2 SER A 33 -7.158 -3.007 -3.143 1.00 0.83 H new ATOM 0 HB3 SER A 33 -7.104 -3.947 -1.665 1.00 0.83 H new ATOM 0 HG SER A 33 -9.109 -2.461 -2.526 1.00 1.39 H new ATOM 68 N CYS A 34 -4.066 -2.891 -0.770 1.00 0.68 N ATOM 69 CA CYS A 34 -2.792 -3.567 -0.898 1.00 0.74 C ATOM 70 C CYS A 34 -3.072 -5.034 -1.211 1.00 0.63 C ATOM 71 O CYS A 34 -3.308 -5.830 -0.304 1.00 0.67 O ATOM 72 CB CYS A 34 -2.040 -3.442 0.421 1.00 0.78 C ATOM 73 SG CYS A 34 -0.276 -3.125 0.290 1.00 0.93 S ATOM 0 H CYS A 34 -4.339 -2.695 0.193 1.00 0.68 H new ATOM 0 HA CYS A 34 -2.188 -3.129 -1.693 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -2.492 -2.637 1.000 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -2.183 -4.362 0.988 1.00 0.78 H new ATOM 78 N ARG A 35 -3.051 -5.390 -2.486 1.00 0.74 N ATOM 79 CA ARG A 35 -3.631 -6.655 -2.934 1.00 0.80 C ATOM 80 C ARG A 35 -2.718 -7.857 -2.679 1.00 0.65 C ATOM 81 O ARG A 35 -3.076 -8.988 -3.006 1.00 0.74 O ATOM 82 CB ARG A 35 -3.968 -6.581 -4.423 1.00 1.19 C ATOM 83 CG ARG A 35 -5.162 -7.438 -4.811 1.00 1.95 C ATOM 84 CD ARG A 35 -5.178 -7.738 -6.297 1.00 2.45 C ATOM 85 NE ARG A 35 -4.210 -8.773 -6.650 1.00 3.17 N ATOM 86 CZ ARG A 35 -3.609 -8.864 -7.834 1.00 3.95 C ATOM 87 NH1 ARG A 35 -3.855 -7.966 -8.782 1.00 4.08 N ATOM 88 NH2 ARG A 35 -2.767 -9.864 -8.068 1.00 4.92 N ATOM 0 H ARG A 35 -2.641 -4.826 -3.230 1.00 0.74 H new ATOM 0 HA ARG A 35 -4.537 -6.806 -2.347 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -4.171 -5.544 -4.692 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -3.100 -6.896 -5.001 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -5.136 -8.373 -4.251 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -6.083 -6.926 -4.533 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -6.177 -8.058 -6.593 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -4.957 -6.828 -6.854 1.00 2.45 H new ATOM 0 HE ARG A 35 -3.980 -9.471 -5.943 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -4.507 -7.202 -8.604 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -3.392 -8.040 -9.688 1.00 4.08 H new ATOM 0 HH21 ARG A 35 -2.584 -10.557 -7.342 1.00 4.92 H new ATOM 0 HH22 ARG A 35 -2.303 -9.939 -8.973 1.00 4.92 H new ATOM 102 N GLU A 36 -1.550 -7.631 -2.103 1.00 0.65 N ATOM 103 CA GLU A 36 -0.625 -8.729 -1.851 1.00 0.71 C ATOM 104 C GLU A 36 -0.525 -9.037 -0.356 1.00 0.60 C ATOM 105 O GLU A 36 -0.153 -10.145 0.025 1.00 0.70 O ATOM 106 CB GLU A 36 0.762 -8.452 -2.455 1.00 0.98 C ATOM 107 CG GLU A 36 1.545 -7.334 -1.789 1.00 0.90 C ATOM 108 CD GLU A 36 0.845 -5.999 -1.867 1.00 1.75 C ATOM 109 OE1 GLU A 36 0.032 -5.714 -0.968 1.00 2.64 O ATOM 110 OE2 GLU A 36 1.097 -5.241 -2.829 1.00 2.03 O ATOM 0 H GLU A 36 -1.220 -6.713 -1.804 1.00 0.65 H new ATOM 0 HA GLU A 36 -1.026 -9.612 -2.348 1.00 0.71 H new ATOM 0 HB2 GLU A 36 1.352 -9.367 -2.405 1.00 0.98 H new ATOM 0 HB3 GLU A 36 0.639 -8.209 -3.511 1.00 0.98 H new ATOM 0 HG2 GLU A 36 1.714 -7.589 -0.743 1.00 0.90 H new ATOM 0 HG3 GLU A 36 2.525 -7.253 -2.260 1.00 0.90 H new ATOM 117 N CYS A 37 -0.851 -8.068 0.495 1.00 0.52 N ATOM 118 CA CYS A 37 -0.929 -8.335 1.928 1.00 0.55 C ATOM 119 C CYS A 37 -2.391 -8.295 2.388 1.00 0.43 C ATOM 120 O CYS A 37 -2.708 -8.647 3.528 1.00 0.52 O ATOM 121 CB CYS A 37 -0.079 -7.342 2.727 1.00 0.69 C ATOM 122 SG CYS A 37 -0.797 -5.695 2.864 1.00 0.89 S ATOM 0 H CYS A 37 -1.062 -7.107 0.224 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.528 -9.331 2.114 1.00 0.55 H new ATOM 0 HB2 CYS A 37 0.080 -7.741 3.729 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.901 -7.261 2.257 1.00 0.69 H new ATOM 127 N SER A 38 -3.258 -7.838 1.480 1.00 0.37 N ATOM 128 CA SER A 38 -4.715 -7.850 1.660 1.00 0.40 C ATOM 129 C SER A 38 -5.180 -6.767 2.644 1.00 0.32 C ATOM 130 O SER A 38 -6.246 -6.880 3.254 1.00 0.45 O ATOM 131 CB SER A 38 -5.189 -9.242 2.104 1.00 0.59 C ATOM 132 OG SER A 38 -6.582 -9.413 1.887 1.00 1.35 O ATOM 0 H SER A 38 -2.965 -7.443 0.586 1.00 0.37 H new ATOM 0 HA SER A 38 -5.170 -7.620 0.696 1.00 0.40 H new ATOM 0 HB2 SER A 38 -4.638 -10.007 1.556 1.00 0.59 H new ATOM 0 HB3 SER A 38 -4.965 -9.383 3.161 1.00 0.59 H new ATOM 0 HG SER A 38 -7.067 -8.643 2.251 1.00 1.35 H new ATOM 138 N LYS A 39 -4.383 -5.717 2.795 1.00 0.24 N ATOM 139 CA LYS A 39 -4.747 -4.591 3.654 1.00 0.30 C ATOM 140 C LYS A 39 -5.244 -3.408 2.814 1.00 0.34 C ATOM 141 O LYS A 39 -4.533 -2.926 1.936 1.00 0.62 O ATOM 142 CB LYS A 39 -3.540 -4.181 4.508 1.00 0.43 C ATOM 143 CG LYS A 39 -3.803 -3.028 5.461 1.00 1.14 C ATOM 144 CD LYS A 39 -2.610 -2.800 6.375 1.00 1.45 C ATOM 145 CE LYS A 39 -2.783 -1.572 7.255 1.00 2.19 C ATOM 146 NZ LYS A 39 -4.003 -1.648 8.097 1.00 2.95 N ATOM 0 H LYS A 39 -3.478 -5.619 2.334 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.559 -4.897 4.314 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -3.210 -5.045 5.085 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -2.719 -3.908 3.846 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -4.010 -2.121 4.893 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -4.690 -3.239 6.059 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -2.465 -3.678 7.005 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -1.709 -2.688 5.772 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -1.908 -1.461 7.896 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -2.833 -0.682 6.627 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -4.016 -0.849 8.762 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -4.847 -1.607 7.490 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -4.002 -2.541 8.629 1.00 2.95 H new ATOM 160 N ALA A 40 -6.460 -2.945 3.073 1.00 0.27 N ATOM 161 CA ALA A 40 -7.026 -1.829 2.316 1.00 0.30 C ATOM 162 C ALA A 40 -6.763 -0.498 3.014 1.00 0.27 C ATOM 163 O ALA A 40 -6.464 -0.463 4.207 1.00 0.46 O ATOM 164 CB ALA A 40 -8.519 -2.032 2.100 1.00 0.44 C ATOM 0 H ALA A 40 -7.073 -3.320 3.797 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.534 -1.801 1.344 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -8.922 -1.192 1.535 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.684 -2.955 1.545 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -9.021 -2.095 3.065 1.00 0.44 H new ATOM 170 N PHE A 41 -6.876 0.593 2.259 1.00 0.21 N ATOM 171 CA PHE A 41 -6.640 1.935 2.792 1.00 0.22 C ATOM 172 C PHE A 41 -7.659 2.920 2.244 1.00 0.26 C ATOM 173 O PHE A 41 -8.127 2.785 1.112 1.00 0.40 O ATOM 174 CB PHE A 41 -5.231 2.428 2.438 1.00 0.31 C ATOM 175 CG PHE A 41 -4.133 1.632 3.076 1.00 0.52 C ATOM 176 CD1 PHE A 41 -3.699 1.938 4.355 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.535 0.583 2.398 1.00 0.69 C ATOM 178 CE1 PHE A 41 -2.692 1.205 4.950 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.529 -0.153 2.989 1.00 0.88 C ATOM 180 CZ PHE A 41 -2.105 0.161 4.265 1.00 0.96 C ATOM 0 H PHE A 41 -7.131 0.574 1.271 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.738 1.876 3.876 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -5.107 2.398 1.355 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -5.134 3.471 2.741 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -4.153 2.758 4.892 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -3.859 0.339 1.397 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -2.364 1.448 5.950 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -2.074 -0.974 2.454 1.00 0.88 H new ATOM 0 HZ PHE A 41 -1.314 -0.411 4.727 1.00 0.96 H new ATOM 190 N SER A 42 -8.001 3.905 3.058 1.00 0.32 N ATOM 191 CA SER A 42 -8.912 4.960 2.649 1.00 0.42 C ATOM 192 C SER A 42 -8.145 6.172 2.124 1.00 0.33 C ATOM 193 O SER A 42 -8.716 7.043 1.471 1.00 0.43 O ATOM 194 CB SER A 42 -9.786 5.373 3.834 1.00 0.62 C ATOM 195 OG SER A 42 -8.992 5.690 4.971 1.00 1.65 O ATOM 0 H SER A 42 -7.658 3.995 4.014 1.00 0.32 H new ATOM 0 HA SER A 42 -9.541 4.579 1.845 1.00 0.42 H new ATOM 0 HB2 SER A 42 -10.393 6.235 3.559 1.00 0.62 H new ATOM 0 HB3 SER A 42 -10.474 4.565 4.081 1.00 0.62 H new ATOM 0 HG SER A 42 -8.418 6.458 4.766 1.00 1.65 H new ATOM 201 N ASP A 43 -6.849 6.209 2.406 1.00 0.22 N ATOM 202 CA ASP A 43 -6.031 7.376 2.101 1.00 0.20 C ATOM 203 C ASP A 43 -4.989 7.049 1.046 1.00 0.16 C ATOM 204 O ASP A 43 -4.270 6.050 1.151 1.00 0.16 O ATOM 205 CB ASP A 43 -5.342 7.885 3.367 1.00 0.26 C ATOM 206 CG ASP A 43 -6.327 8.420 4.385 1.00 0.88 C ATOM 207 OD1 ASP A 43 -6.939 7.606 5.110 1.00 1.28 O ATOM 208 OD2 ASP A 43 -6.499 9.654 4.455 1.00 1.54 O ATOM 0 H ASP A 43 -6.341 5.442 2.847 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.687 8.154 1.711 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -4.765 7.075 3.814 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.635 8.671 3.102 1.00 0.26 H new ATOM 213 N PRO A 44 -4.893 7.908 0.018 1.00 0.23 N ATOM 214 CA PRO A 44 -3.993 7.707 -1.121 1.00 0.27 C ATOM 215 C PRO A 44 -2.527 7.768 -0.728 1.00 0.22 C ATOM 216 O PRO A 44 -1.703 7.053 -1.286 1.00 0.26 O ATOM 217 CB PRO A 44 -4.330 8.865 -2.072 1.00 0.38 C ATOM 218 CG PRO A 44 -5.634 9.404 -1.596 1.00 0.52 C ATOM 219 CD PRO A 44 -5.666 9.154 -0.119 1.00 0.33 C ATOM 0 HA PRO A 44 -4.132 6.720 -1.563 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.556 9.632 -2.047 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -4.401 8.518 -3.103 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -5.720 10.469 -1.814 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -6.467 8.908 -2.094 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.214 9.974 0.440 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -6.685 9.040 0.250 1.00 0.33 H new ATOM 227 N ALA A 45 -2.202 8.609 0.243 1.00 0.21 N ATOM 228 CA ALA A 45 -0.816 8.784 0.648 1.00 0.24 C ATOM 229 C ALA A 45 -0.430 7.720 1.654 1.00 0.21 C ATOM 230 O ALA A 45 0.742 7.368 1.792 1.00 0.25 O ATOM 231 CB ALA A 45 -0.583 10.168 1.221 1.00 0.35 C ATOM 0 H ALA A 45 -2.873 9.176 0.761 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.186 8.680 -0.236 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.462 10.269 1.515 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -0.822 10.919 0.468 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.221 10.313 2.093 1.00 0.35 H new ATOM 237 N ALA A 46 -1.430 7.197 2.346 1.00 0.19 N ATOM 238 CA ALA A 46 -1.217 6.100 3.268 1.00 0.24 C ATOM 239 C ALA A 46 -0.869 4.850 2.482 1.00 0.24 C ATOM 240 O ALA A 46 0.075 4.136 2.810 1.00 0.29 O ATOM 241 CB ALA A 46 -2.457 5.883 4.116 1.00 0.31 C ATOM 0 H ALA A 46 -2.397 7.517 2.284 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.391 6.336 3.938 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.286 5.056 4.805 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.674 6.789 4.682 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.303 5.648 3.470 1.00 0.31 H new ATOM 247 N CYS A 47 -1.626 4.617 1.417 1.00 0.23 N ATOM 248 CA CYS A 47 -1.338 3.526 0.499 1.00 0.31 C ATOM 249 C CYS A 47 -0.037 3.803 -0.243 1.00 0.30 C ATOM 250 O CYS A 47 0.676 2.882 -0.620 1.00 0.39 O ATOM 251 CB CYS A 47 -2.487 3.352 -0.502 1.00 0.39 C ATOM 252 SG CYS A 47 -2.282 1.963 -1.643 1.00 1.02 S ATOM 0 H CYS A 47 -2.445 5.171 1.169 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.233 2.605 1.072 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -3.417 3.218 0.051 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -2.590 4.270 -1.081 1.00 0.39 H new ATOM 0 HG CYS A 47 -2.873 2.235 -2.768 1.00 1.02 H new ATOM 258 N LYS A 48 0.276 5.084 -0.418 1.00 0.27 N ATOM 259 CA LYS A 48 1.461 5.497 -1.156 1.00 0.30 C ATOM 260 C LYS A 48 2.716 5.139 -0.370 1.00 0.26 C ATOM 261 O LYS A 48 3.678 4.588 -0.918 1.00 0.31 O ATOM 262 CB LYS A 48 1.427 7.008 -1.423 1.00 0.36 C ATOM 263 CG LYS A 48 1.909 7.382 -2.812 1.00 0.61 C ATOM 264 CD LYS A 48 0.894 6.984 -3.868 1.00 1.43 C ATOM 265 CE LYS A 48 1.539 6.805 -5.229 1.00 1.99 C ATOM 266 NZ LYS A 48 2.443 5.626 -5.253 1.00 2.37 N ATOM 0 H LYS A 48 -0.281 5.858 -0.055 1.00 0.27 H new ATOM 0 HA LYS A 48 1.475 4.973 -2.112 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.408 7.371 -1.289 1.00 0.36 H new ATOM 0 HB3 LYS A 48 2.045 7.515 -0.682 1.00 0.36 H new ATOM 0 HG2 LYS A 48 2.088 8.456 -2.861 1.00 0.61 H new ATOM 0 HG3 LYS A 48 2.861 6.891 -3.015 1.00 0.61 H new ATOM 0 HD2 LYS A 48 0.406 6.055 -3.572 1.00 1.43 H new ATOM 0 HD3 LYS A 48 0.117 7.746 -3.931 1.00 1.43 H new ATOM 0 HE2 LYS A 48 0.765 6.686 -5.987 1.00 1.99 H new ATOM 0 HE3 LYS A 48 2.102 7.702 -5.487 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 2.558 5.296 -6.233 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 3.371 5.892 -4.866 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 2.034 4.863 -4.677 1.00 2.37 H new ATOM 280 N ALA A 49 2.694 5.442 0.920 1.00 0.24 N ATOM 281 CA ALA A 49 3.819 5.135 1.791 1.00 0.25 C ATOM 282 C ALA A 49 3.907 3.632 2.015 1.00 0.23 C ATOM 283 O ALA A 49 4.995 3.065 2.146 1.00 0.23 O ATOM 284 CB ALA A 49 3.675 5.869 3.115 1.00 0.31 C ATOM 0 H ALA A 49 1.911 5.900 1.386 1.00 0.24 H new ATOM 0 HA ALA A 49 4.740 5.469 1.314 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.523 5.631 3.757 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.647 6.944 2.934 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.751 5.560 3.604 1.00 0.31 H new ATOM 290 N HIS A 50 2.747 2.997 2.028 1.00 0.32 N ATOM 291 CA HIS A 50 2.652 1.563 2.230 1.00 0.39 C ATOM 292 C HIS A 50 3.103 0.816 0.968 1.00 0.37 C ATOM 293 O HIS A 50 3.617 -0.303 1.033 1.00 0.43 O ATOM 294 CB HIS A 50 1.216 1.206 2.598 1.00 0.51 C ATOM 295 CG HIS A 50 1.055 -0.168 3.149 1.00 0.43 C ATOM 296 ND1 HIS A 50 1.080 -0.469 4.493 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.829 -1.331 2.507 1.00 0.44 C ATOM 298 CE1 HIS A 50 0.871 -1.780 4.621 1.00 0.81 C ATOM 299 NE2 HIS A 50 0.711 -2.354 3.439 1.00 0.58 N ATOM 0 H HIS A 50 1.848 3.460 1.899 1.00 0.32 H new ATOM 0 HA HIS A 50 3.310 1.261 3.044 1.00 0.39 H new ATOM 0 HB2 HIS A 50 0.850 1.925 3.331 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.589 1.307 1.712 1.00 0.51 H new ATOM 0 HD1 HIS A 50 1.231 0.193 5.254 1.00 0.75 H new ATOM 0 HD2 HIS A 50 0.752 -1.449 1.436 1.00 0.44 H new ATOM 0 HE1 HIS A 50 0.837 -2.304 5.565 1.00 0.81 H new ATOM 307 N GLU A 51 2.908 1.441 -0.185 1.00 0.40 N ATOM 308 CA GLU A 51 3.460 0.923 -1.430 1.00 0.51 C ATOM 309 C GLU A 51 4.968 0.832 -1.323 1.00 0.34 C ATOM 310 O GLU A 51 5.583 -0.120 -1.800 1.00 0.35 O ATOM 311 CB GLU A 51 3.107 1.826 -2.609 1.00 0.80 C ATOM 312 CG GLU A 51 1.727 1.597 -3.185 1.00 1.63 C ATOM 313 CD GLU A 51 1.527 2.373 -4.467 1.00 2.52 C ATOM 314 OE1 GLU A 51 1.054 3.528 -4.398 1.00 3.27 O ATOM 315 OE2 GLU A 51 1.807 1.825 -5.547 1.00 2.84 O ATOM 0 H GLU A 51 2.374 2.304 -0.285 1.00 0.40 H new ATOM 0 HA GLU A 51 3.031 -0.064 -1.600 1.00 0.51 H new ATOM 0 HB2 GLU A 51 3.186 2.865 -2.290 1.00 0.80 H new ATOM 0 HB3 GLU A 51 3.845 1.678 -3.397 1.00 0.80 H new ATOM 0 HG2 GLU A 51 1.583 0.534 -3.376 1.00 1.63 H new ATOM 0 HG3 GLU A 51 0.973 1.895 -2.456 1.00 1.63 H new ATOM 322 N LYS A 52 5.554 1.828 -0.674 1.00 0.31 N ATOM 323 CA LYS A 52 7.001 1.928 -0.578 1.00 0.39 C ATOM 324 C LYS A 52 7.564 1.011 0.507 1.00 0.35 C ATOM 325 O LYS A 52 8.778 0.899 0.660 1.00 0.57 O ATOM 326 CB LYS A 52 7.425 3.374 -0.331 1.00 0.51 C ATOM 327 CG LYS A 52 6.957 4.363 -1.398 1.00 0.81 C ATOM 328 CD LYS A 52 7.440 4.010 -2.807 1.00 1.63 C ATOM 329 CE LYS A 52 6.504 3.024 -3.499 1.00 2.12 C ATOM 330 NZ LYS A 52 6.826 2.835 -4.940 1.00 2.90 N ATOM 0 H LYS A 52 5.047 2.579 -0.206 1.00 0.31 H new ATOM 0 HA LYS A 52 7.414 1.599 -1.531 1.00 0.39 H new ATOM 0 HB2 LYS A 52 7.037 3.693 0.637 1.00 0.51 H new ATOM 0 HB3 LYS A 52 8.512 3.415 -0.268 1.00 0.51 H new ATOM 0 HG2 LYS A 52 5.868 4.402 -1.394 1.00 0.81 H new ATOM 0 HG3 LYS A 52 7.312 5.360 -1.139 1.00 0.81 H new ATOM 0 HD2 LYS A 52 7.515 4.919 -3.404 1.00 1.63 H new ATOM 0 HD3 LYS A 52 8.441 3.582 -2.751 1.00 1.63 H new ATOM 0 HE2 LYS A 52 6.558 2.061 -2.990 1.00 2.12 H new ATOM 0 HE3 LYS A 52 5.477 3.378 -3.404 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 6.159 2.156 -5.359 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 6.749 3.746 -5.435 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 7.796 2.471 -5.034 1.00 2.90 H new ATOM 344 N THR A 53 6.693 0.363 1.267 1.00 0.24 N ATOM 345 CA THR A 53 7.143 -0.630 2.234 1.00 0.38 C ATOM 346 C THR A 53 7.138 -2.020 1.607 1.00 0.35 C ATOM 347 O THR A 53 7.840 -2.925 2.062 1.00 0.49 O ATOM 348 CB THR A 53 6.297 -0.617 3.523 1.00 0.52 C ATOM 349 OG1 THR A 53 4.922 -0.877 3.228 1.00 0.58 O ATOM 350 CG2 THR A 53 6.418 0.725 4.217 1.00 0.58 C ATOM 0 H THR A 53 5.683 0.503 1.235 1.00 0.24 H new ATOM 0 HA THR A 53 8.162 -0.367 2.517 1.00 0.38 H new ATOM 0 HB THR A 53 6.672 -1.400 4.182 1.00 0.52 H new ATOM 0 HG1 THR A 53 4.792 -0.885 2.257 1.00 0.58 H new ATOM 0 HG21 THR A 53 5.816 0.720 5.126 1.00 0.58 H new ATOM 0 HG22 THR A 53 7.461 0.909 4.474 1.00 0.58 H new ATOM 0 HG23 THR A 53 6.064 1.512 3.551 1.00 0.58 H new ATOM 358 N HIS A 54 6.333 -2.188 0.562 1.00 0.25 N ATOM 359 CA HIS A 54 6.384 -3.402 -0.250 1.00 0.32 C ATOM 360 C HIS A 54 7.409 -3.233 -1.359 1.00 0.38 C ATOM 361 O HIS A 54 8.086 -4.180 -1.754 1.00 0.55 O ATOM 362 CB HIS A 54 5.019 -3.725 -0.852 1.00 0.41 C ATOM 363 CG HIS A 54 4.045 -4.316 0.118 1.00 0.52 C ATOM 364 ND1 HIS A 54 3.612 -5.621 0.075 1.00 0.87 N ATOM 365 CD2 HIS A 54 3.369 -3.735 1.135 1.00 1.00 C ATOM 366 CE1 HIS A 54 2.692 -5.780 1.039 1.00 0.81 C ATOM 367 NE2 HIS A 54 2.509 -4.663 1.709 1.00 0.87 N ATOM 0 H HIS A 54 5.641 -1.504 0.258 1.00 0.25 H new ATOM 0 HA HIS A 54 6.673 -4.231 0.396 1.00 0.32 H new ATOM 0 HB2 HIS A 54 4.592 -2.812 -1.267 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.155 -4.419 -1.681 1.00 0.41 H new ATOM 0 HD1 HIS A 54 3.933 -6.340 -0.574 1.00 0.87 H new ATOM 0 HD2 HIS A 54 3.480 -2.709 1.452 1.00 1.00 H new ATOM 0 HE1 HIS A 54 2.170 -6.704 1.239 1.00 0.81 H new ATOM 375 N SER A 55 7.498 -2.015 -1.868 1.00 0.41 N ATOM 376 CA SER A 55 8.538 -1.638 -2.803 1.00 0.54 C ATOM 377 C SER A 55 9.504 -0.701 -2.092 1.00 0.60 C ATOM 378 O SER A 55 9.421 0.520 -2.241 1.00 0.69 O ATOM 379 CB SER A 55 7.925 -0.952 -4.029 1.00 0.68 C ATOM 380 OG SER A 55 8.899 -0.692 -5.029 1.00 1.40 O ATOM 0 H SER A 55 6.849 -1.261 -1.642 1.00 0.41 H new ATOM 0 HA SER A 55 9.071 -2.524 -3.148 1.00 0.54 H new ATOM 0 HB2 SER A 55 7.138 -1.583 -4.443 1.00 0.68 H new ATOM 0 HB3 SER A 55 7.457 -0.016 -3.726 1.00 0.68 H new ATOM 0 HG SER A 55 8.472 -0.256 -5.796 1.00 1.40 H new ATOM 386 N PRO A 56 10.426 -1.264 -1.299 1.00 0.63 N ATOM 387 CA PRO A 56 11.307 -0.490 -0.429 1.00 0.77 C ATOM 388 C PRO A 56 12.313 0.327 -1.222 1.00 0.88 C ATOM 389 O PRO A 56 12.983 -0.193 -2.119 1.00 1.01 O ATOM 390 CB PRO A 56 12.032 -1.556 0.406 1.00 0.91 C ATOM 391 CG PRO A 56 11.295 -2.828 0.160 1.00 0.90 C ATOM 392 CD PRO A 56 10.712 -2.701 -1.208 1.00 0.64 C ATOM 0 HA PRO A 56 10.751 0.229 0.172 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.077 -1.644 0.107 1.00 0.91 H new ATOM 0 HB3 PRO A 56 12.024 -1.297 1.465 1.00 0.91 H new ATOM 0 HG2 PRO A 56 11.964 -3.686 0.222 1.00 0.90 H new ATOM 0 HG3 PRO A 56 10.514 -2.978 0.906 1.00 0.90 H new ATOM 0 HD2 PRO A 56 11.411 -3.025 -1.979 1.00 0.64 H new ATOM 0 HD3 PRO A 56 9.810 -3.302 -1.322 1.00 0.64 H new ATOM 400 N LEU A 57 12.406 1.608 -0.894 1.00 0.96 N ATOM 401 CA LEU A 57 13.374 2.485 -1.533 1.00 1.15 C ATOM 402 C LEU A 57 14.763 2.095 -1.059 1.00 1.21 C ATOM 403 O LEU A 57 15.735 2.127 -1.816 1.00 1.38 O ATOM 404 CB LEU A 57 13.103 3.960 -1.200 1.00 1.38 C ATOM 405 CG LEU A 57 11.740 4.517 -1.607 1.00 1.61 C ATOM 406 CD1 LEU A 57 11.292 3.939 -2.936 1.00 2.15 C ATOM 407 CD2 LEU A 57 10.716 4.263 -0.517 1.00 2.03 C ATOM 0 H LEU A 57 11.823 2.062 -0.190 1.00 0.96 H new ATOM 0 HA LEU A 57 13.293 2.373 -2.614 1.00 1.15 H new ATOM 0 HB2 LEU A 57 13.217 4.092 -0.124 1.00 1.38 H new ATOM 0 HB3 LEU A 57 13.874 4.564 -1.679 1.00 1.38 H new ATOM 0 HG LEU A 57 11.832 5.595 -1.736 1.00 1.61 H new ATOM 0 HD11 LEU A 57 10.319 4.352 -3.203 1.00 2.15 H new ATOM 0 HD12 LEU A 57 12.018 4.195 -3.707 1.00 2.15 H new ATOM 0 HD13 LEU A 57 11.216 2.855 -2.854 1.00 2.15 H new ATOM 0 HD21 LEU A 57 9.751 4.666 -0.823 1.00 2.03 H new ATOM 0 HD22 LEU A 57 10.624 3.190 -0.347 1.00 2.03 H new ATOM 0 HD23 LEU A 57 11.037 4.750 0.404 1.00 2.03 H new ATOM 419 N LYS A 58 14.835 1.744 0.215 1.00 1.34 N ATOM 420 CA LYS A 58 16.041 1.212 0.812 1.00 1.67 C ATOM 421 C LYS A 58 15.916 -0.304 0.940 1.00 1.98 C ATOM 422 O LYS A 58 16.488 -1.030 0.103 1.00 2.17 O ATOM 423 CB LYS A 58 16.264 1.850 2.182 1.00 2.01 C ATOM 424 CG LYS A 58 17.584 1.478 2.839 1.00 2.30 C ATOM 425 CD LYS A 58 17.676 2.049 4.245 1.00 2.79 C ATOM 426 CE LYS A 58 17.534 3.564 4.250 1.00 3.12 C ATOM 427 NZ LYS A 58 17.427 4.114 5.628 1.00 3.70 N ATOM 0 H LYS A 58 14.052 1.822 0.864 1.00 1.34 H new ATOM 0 HA LYS A 58 16.898 1.443 0.179 1.00 1.67 H new ATOM 0 HB2 LYS A 58 16.217 2.934 2.077 1.00 2.01 H new ATOM 0 HB3 LYS A 58 15.448 1.558 2.843 1.00 2.01 H new ATOM 0 HG2 LYS A 58 17.682 0.393 2.877 1.00 2.30 H new ATOM 0 HG3 LYS A 58 18.412 1.852 2.236 1.00 2.30 H new ATOM 0 HD2 LYS A 58 16.897 1.609 4.868 1.00 2.79 H new ATOM 0 HD3 LYS A 58 18.633 1.772 4.688 1.00 2.79 H new ATOM 0 HE2 LYS A 58 18.393 4.009 3.749 1.00 3.12 H new ATOM 0 HE3 LYS A 58 16.650 3.846 3.678 1.00 3.12 H new ATOM 0 HZ1 LYS A 58 17.332 5.149 5.582 1.00 3.70 H new ATOM 0 HZ2 LYS A 58 16.592 3.710 6.099 1.00 3.70 H new ATOM 0 HZ3 LYS A 58 18.282 3.868 6.167 1.00 3.70 H new TER 441 LYS A 58 HETATM 442 ZN ZN A 201 0.663 -4.033 2.183 1.00 0.92 ZN