USER MOD reduce.3.24.130724 H: found=0, std=0, add=217, rem=0, adj=8 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 Set 1.1: A 38 SER OG : rot 180:sc= -0.194 USER MOD Set 1.2: A 39 LYS NZ :NH3+ 176:sc= 1.01 (180deg=0.976) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 42 SER OG : rot -34:sc= 0.0511 USER MOD Single : A 47 CYS SG : rot -30:sc= -0.552 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 THR OG1 : rot 4:sc= 1.25 USER MOD Single : A 55 SER OG : rot 180:sc=-0.00499 USER MOD Single : A 58 LYS NZ :NH3+ -164:sc= -0.0404 (180deg=-0.368) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -13.699 -0.468 -1.715 1.00 2.23 N ATOM 2 CA LYS A 30 -12.367 -0.097 -1.188 1.00 1.92 C ATOM 3 C LYS A 30 -11.407 0.171 -2.341 1.00 1.43 C ATOM 4 O LYS A 30 -10.857 -0.756 -2.934 1.00 1.68 O ATOM 5 CB LYS A 30 -11.828 -1.215 -0.293 1.00 2.43 C ATOM 6 CG LYS A 30 -12.661 -1.431 0.957 1.00 3.14 C ATOM 7 CD LYS A 30 -12.224 -2.669 1.720 1.00 3.64 C ATOM 8 CE LYS A 30 -13.072 -2.872 2.964 1.00 4.48 C ATOM 9 NZ LYS A 30 -12.775 -4.158 3.644 1.00 5.09 N ATOM 0 HA LYS A 30 -12.459 0.811 -0.593 1.00 1.92 H new ATOM 0 HB2 LYS A 30 -11.792 -2.143 -0.863 1.00 2.43 H new ATOM 0 HB3 LYS A 30 -10.804 -0.979 -0.004 1.00 2.43 H new ATOM 0 HG2 LYS A 30 -12.579 -0.558 1.604 1.00 3.14 H new ATOM 0 HG3 LYS A 30 -13.711 -1.526 0.682 1.00 3.14 H new ATOM 0 HD2 LYS A 30 -12.303 -3.544 1.075 1.00 3.64 H new ATOM 0 HD3 LYS A 30 -11.175 -2.575 2.002 1.00 3.64 H new ATOM 0 HE2 LYS A 30 -12.899 -2.049 3.657 1.00 4.48 H new ATOM 0 HE3 LYS A 30 -14.127 -2.843 2.691 1.00 4.48 H new ATOM 0 HZ1 LYS A 30 -13.377 -4.252 4.487 1.00 5.09 H new ATOM 0 HZ2 LYS A 30 -12.964 -4.947 2.993 1.00 5.09 H new ATOM 0 HZ3 LYS A 30 -11.775 -4.177 3.929 1.00 5.09 H new ATOM 23 N PRO A 31 -11.200 1.457 -2.666 1.00 1.18 N ATOM 24 CA PRO A 31 -10.398 1.874 -3.823 1.00 1.26 C ATOM 25 C PRO A 31 -8.949 1.417 -3.735 1.00 1.06 C ATOM 26 O PRO A 31 -8.380 0.934 -4.712 1.00 1.47 O ATOM 27 CB PRO A 31 -10.470 3.406 -3.789 1.00 1.70 C ATOM 28 CG PRO A 31 -11.643 3.724 -2.928 1.00 1.85 C ATOM 29 CD PRO A 31 -11.735 2.612 -1.926 1.00 1.52 C ATOM 0 HA PRO A 31 -10.779 1.434 -4.745 1.00 1.26 H new ATOM 0 HB2 PRO A 31 -9.555 3.834 -3.381 1.00 1.70 H new ATOM 0 HB3 PRO A 31 -10.594 3.816 -4.791 1.00 1.70 H new ATOM 0 HG2 PRO A 31 -11.513 4.686 -2.432 1.00 1.85 H new ATOM 0 HG3 PRO A 31 -12.555 3.791 -3.521 1.00 1.85 H new ATOM 0 HD2 PRO A 31 -11.150 2.825 -1.031 1.00 1.52 H new ATOM 0 HD3 PRO A 31 -12.762 2.444 -1.602 1.00 1.52 H new ATOM 37 N PHE A 32 -8.361 1.550 -2.555 1.00 0.64 N ATOM 38 CA PHE A 32 -6.959 1.228 -2.371 1.00 0.51 C ATOM 39 C PHE A 32 -6.839 -0.084 -1.626 1.00 0.49 C ATOM 40 O PHE A 32 -7.178 -0.166 -0.450 1.00 0.67 O ATOM 41 CB PHE A 32 -6.244 2.345 -1.602 1.00 0.47 C ATOM 42 CG PHE A 32 -6.338 3.691 -2.266 1.00 0.76 C ATOM 43 CD1 PHE A 32 -5.488 4.023 -3.308 1.00 0.89 C ATOM 44 CD2 PHE A 32 -7.279 4.619 -1.852 1.00 1.21 C ATOM 45 CE1 PHE A 32 -5.577 5.257 -3.926 1.00 1.27 C ATOM 46 CE2 PHE A 32 -7.371 5.854 -2.463 1.00 1.69 C ATOM 47 CZ PHE A 32 -6.519 6.174 -3.502 1.00 1.68 C ATOM 0 H PHE A 32 -8.835 1.878 -1.713 1.00 0.64 H new ATOM 0 HA PHE A 32 -6.485 1.134 -3.348 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -6.668 2.413 -0.600 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -5.193 2.079 -1.486 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -4.748 3.311 -3.641 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -7.949 4.374 -1.041 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -4.911 5.503 -4.739 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -8.108 6.569 -2.129 1.00 1.69 H new ATOM 0 HZ PHE A 32 -6.589 7.139 -3.982 1.00 1.68 H new ATOM 57 N SER A 33 -6.386 -1.116 -2.315 1.00 0.69 N ATOM 58 CA SER A 33 -6.265 -2.428 -1.711 1.00 0.73 C ATOM 59 C SER A 33 -4.895 -3.032 -1.985 1.00 0.80 C ATOM 60 O SER A 33 -4.508 -3.228 -3.137 1.00 1.06 O ATOM 61 CB SER A 33 -7.357 -3.356 -2.241 1.00 0.83 C ATOM 62 OG SER A 33 -8.649 -2.838 -1.963 1.00 1.39 O ATOM 0 H SER A 33 -6.096 -1.070 -3.292 1.00 0.69 H new ATOM 0 HA SER A 33 -6.381 -2.315 -0.633 1.00 0.73 H new ATOM 0 HB2 SER A 33 -7.238 -3.485 -3.317 1.00 0.83 H new ATOM 0 HB3 SER A 33 -7.252 -4.342 -1.788 1.00 0.83 H new ATOM 0 HG SER A 33 -9.329 -3.450 -2.314 1.00 1.39 H new ATOM 68 N CYS A 34 -4.153 -3.296 -0.922 1.00 0.68 N ATOM 69 CA CYS A 34 -2.898 -4.014 -1.034 1.00 0.74 C ATOM 70 C CYS A 34 -3.209 -5.495 -1.207 1.00 0.63 C ATOM 71 O CYS A 34 -3.236 -6.253 -0.237 1.00 0.67 O ATOM 72 CB CYS A 34 -2.060 -3.801 0.221 1.00 0.78 C ATOM 73 SG CYS A 34 -0.296 -3.568 -0.068 1.00 0.93 S ATOM 0 H CYS A 34 -4.400 -3.022 0.029 1.00 0.68 H new ATOM 0 HA CYS A 34 -2.333 -3.647 -1.890 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -2.444 -2.930 0.752 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -2.194 -4.660 0.879 1.00 0.78 H new ATOM 78 N ARG A 35 -3.448 -5.875 -2.456 1.00 0.74 N ATOM 79 CA ARG A 35 -3.956 -7.195 -2.820 1.00 0.80 C ATOM 80 C ARG A 35 -3.176 -8.347 -2.179 1.00 0.65 C ATOM 81 O ARG A 35 -3.775 -9.269 -1.629 1.00 0.74 O ATOM 82 CB ARG A 35 -3.936 -7.329 -4.343 1.00 1.19 C ATOM 83 CG ARG A 35 -5.009 -6.507 -5.039 1.00 1.95 C ATOM 84 CD ARG A 35 -4.710 -6.333 -6.519 1.00 2.45 C ATOM 85 NE ARG A 35 -3.980 -5.092 -6.791 1.00 3.17 N ATOM 86 CZ ARG A 35 -2.959 -4.987 -7.643 1.00 3.95 C ATOM 87 NH1 ARG A 35 -2.485 -6.057 -8.264 1.00 4.08 N ATOM 88 NH2 ARG A 35 -2.409 -3.802 -7.863 1.00 4.92 N ATOM 0 H ARG A 35 -3.292 -5.266 -3.259 1.00 0.74 H new ATOM 0 HA ARG A 35 -4.973 -7.270 -2.436 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -2.958 -7.023 -4.714 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -4.064 -8.378 -4.609 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -5.977 -6.994 -4.918 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -5.083 -5.528 -4.565 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -4.125 -7.182 -6.873 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -5.645 -6.334 -7.080 1.00 2.45 H new ATOM 0 HE ARG A 35 -4.273 -4.250 -6.295 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -2.901 -6.972 -8.093 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -1.704 -5.965 -8.914 1.00 4.08 H new ATOM 0 HH21 ARG A 35 -2.767 -2.977 -7.382 1.00 4.92 H new ATOM 0 HH22 ARG A 35 -1.628 -3.715 -8.513 1.00 4.92 H new ATOM 102 N GLU A 36 -1.853 -8.275 -2.222 1.00 0.65 N ATOM 103 CA GLU A 36 -1.008 -9.388 -1.789 1.00 0.71 C ATOM 104 C GLU A 36 -1.022 -9.586 -0.278 1.00 0.60 C ATOM 105 O GLU A 36 -0.651 -10.650 0.220 1.00 0.70 O ATOM 106 CB GLU A 36 0.438 -9.202 -2.273 1.00 0.98 C ATOM 107 CG GLU A 36 1.033 -7.816 -2.022 1.00 0.90 C ATOM 108 CD GLU A 36 0.600 -6.802 -3.060 1.00 1.75 C ATOM 109 OE1 GLU A 36 1.261 -6.705 -4.113 1.00 2.03 O ATOM 110 OE2 GLU A 36 -0.396 -6.089 -2.824 1.00 2.64 O ATOM 0 H GLU A 36 -1.338 -7.459 -2.552 1.00 0.65 H new ATOM 0 HA GLU A 36 -1.431 -10.284 -2.243 1.00 0.71 H new ATOM 0 HB2 GLU A 36 1.067 -9.945 -1.782 1.00 0.98 H new ATOM 0 HB3 GLU A 36 0.476 -9.408 -3.343 1.00 0.98 H new ATOM 0 HG2 GLU A 36 0.733 -7.469 -1.033 1.00 0.90 H new ATOM 0 HG3 GLU A 36 2.121 -7.886 -2.019 1.00 0.90 H new ATOM 117 N CYS A 37 -1.446 -8.573 0.448 1.00 0.52 N ATOM 118 CA CYS A 37 -1.396 -8.614 1.905 1.00 0.55 C ATOM 119 C CYS A 37 -2.666 -8.048 2.541 1.00 0.43 C ATOM 120 O CYS A 37 -2.651 -7.601 3.688 1.00 0.52 O ATOM 121 CB CYS A 37 -0.122 -7.890 2.340 1.00 0.69 C ATOM 122 SG CYS A 37 0.546 -6.893 1.011 1.00 0.89 S ATOM 0 H CYS A 37 -1.829 -7.711 0.060 1.00 0.52 H new ATOM 0 HA CYS A 37 -1.359 -9.645 2.258 1.00 0.55 H new ATOM 0 HB2 CYS A 37 -0.337 -7.256 3.200 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.622 -8.619 2.660 1.00 0.69 H new ATOM 127 N SER A 38 -3.755 -8.085 1.759 1.00 0.37 N ATOM 128 CA SER A 38 -5.126 -7.779 2.211 1.00 0.40 C ATOM 129 C SER A 38 -5.255 -6.473 3.013 1.00 0.32 C ATOM 130 O SER A 38 -6.146 -6.341 3.854 1.00 0.45 O ATOM 131 CB SER A 38 -5.692 -8.960 3.016 1.00 0.59 C ATOM 132 OG SER A 38 -4.846 -9.312 4.100 1.00 1.35 O ATOM 0 H SER A 38 -3.709 -8.334 0.771 1.00 0.37 H new ATOM 0 HA SER A 38 -5.711 -7.624 1.305 1.00 0.40 H new ATOM 0 HB2 SER A 38 -6.680 -8.701 3.395 1.00 0.59 H new ATOM 0 HB3 SER A 38 -5.818 -9.821 2.359 1.00 0.59 H new ATOM 0 HG SER A 38 -5.238 -10.065 4.590 1.00 1.35 H new ATOM 138 N LYS A 39 -4.380 -5.512 2.760 1.00 0.24 N ATOM 139 CA LYS A 39 -4.427 -4.237 3.474 1.00 0.30 C ATOM 140 C LYS A 39 -5.042 -3.142 2.610 1.00 0.34 C ATOM 141 O LYS A 39 -4.392 -2.618 1.709 1.00 0.62 O ATOM 142 CB LYS A 39 -3.025 -3.827 3.925 1.00 0.43 C ATOM 143 CG LYS A 39 -2.384 -4.821 4.881 1.00 1.14 C ATOM 144 CD LYS A 39 -3.150 -4.919 6.191 1.00 1.45 C ATOM 145 CE LYS A 39 -2.674 -6.093 7.035 1.00 2.19 C ATOM 146 NZ LYS A 39 -3.057 -7.404 6.437 1.00 2.95 N ATOM 0 H LYS A 39 -3.632 -5.586 2.071 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.058 -4.369 4.353 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -2.388 -3.715 3.048 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -3.077 -2.851 4.408 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -2.342 -5.803 4.410 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -1.356 -4.520 5.083 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -3.029 -3.993 6.754 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -4.214 -5.028 5.983 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -1.590 -6.046 7.142 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -3.097 -6.014 8.037 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -2.656 -8.176 7.007 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -4.093 -7.489 6.421 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -2.689 -7.463 5.466 1.00 2.95 H new ATOM 160 N ALA A 40 -6.292 -2.797 2.872 1.00 0.27 N ATOM 161 CA ALA A 40 -6.944 -1.722 2.135 1.00 0.30 C ATOM 162 C ALA A 40 -6.828 -0.406 2.892 1.00 0.27 C ATOM 163 O ALA A 40 -6.726 -0.394 4.120 1.00 0.46 O ATOM 164 CB ALA A 40 -8.405 -2.048 1.857 1.00 0.44 C ATOM 0 H ALA A 40 -6.873 -3.240 3.583 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.435 -1.620 1.177 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -8.863 -1.226 1.306 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.468 -2.961 1.265 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -8.932 -2.190 2.800 1.00 0.44 H new ATOM 170 N PHE A 41 -6.841 0.695 2.154 1.00 0.21 N ATOM 171 CA PHE A 41 -6.712 2.020 2.744 1.00 0.22 C ATOM 172 C PHE A 41 -7.732 2.976 2.143 1.00 0.26 C ATOM 173 O PHE A 41 -8.223 2.763 1.033 1.00 0.40 O ATOM 174 CB PHE A 41 -5.304 2.583 2.519 1.00 0.31 C ATOM 175 CG PHE A 41 -4.217 1.805 3.200 1.00 0.52 C ATOM 176 CD1 PHE A 41 -3.888 2.054 4.521 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.522 0.821 2.514 1.00 0.69 C ATOM 178 CE1 PHE A 41 -2.888 1.338 5.146 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.521 0.101 3.134 1.00 0.88 C ATOM 180 CZ PHE A 41 -2.208 0.366 4.465 1.00 0.96 C ATOM 0 H PHE A 41 -6.940 0.696 1.139 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.892 1.923 3.815 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -5.101 2.609 1.448 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -5.275 3.613 2.874 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -4.420 2.818 5.069 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -3.767 0.615 1.482 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -2.641 1.546 6.177 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -1.984 -0.663 2.591 1.00 0.88 H new ATOM 0 HZ PHE A 41 -1.429 -0.196 4.959 1.00 0.96 H new ATOM 190 N SER A 42 -8.040 4.025 2.887 1.00 0.32 N ATOM 191 CA SER A 42 -8.925 5.074 2.409 1.00 0.42 C ATOM 192 C SER A 42 -8.107 6.329 2.125 1.00 0.33 C ATOM 193 O SER A 42 -8.596 7.289 1.528 1.00 0.43 O ATOM 194 CB SER A 42 -10.013 5.365 3.449 1.00 0.62 C ATOM 195 OG SER A 42 -11.024 6.213 2.922 1.00 1.65 O ATOM 0 H SER A 42 -7.687 4.173 3.832 1.00 0.32 H new ATOM 0 HA SER A 42 -9.413 4.748 1.490 1.00 0.42 H new ATOM 0 HB2 SER A 42 -10.460 4.428 3.782 1.00 0.62 H new ATOM 0 HB3 SER A 42 -9.564 5.833 4.325 1.00 0.62 H new ATOM 0 HG SER A 42 -10.624 6.843 2.286 1.00 1.65 H new ATOM 201 N ASP A 43 -6.853 6.304 2.563 1.00 0.22 N ATOM 202 CA ASP A 43 -5.933 7.412 2.351 1.00 0.20 C ATOM 203 C ASP A 43 -4.969 7.076 1.222 1.00 0.16 C ATOM 204 O ASP A 43 -4.217 6.103 1.305 1.00 0.16 O ATOM 205 CB ASP A 43 -5.129 7.707 3.622 1.00 0.26 C ATOM 206 CG ASP A 43 -5.985 8.157 4.786 1.00 0.88 C ATOM 207 OD1 ASP A 43 -6.253 9.368 4.898 1.00 1.54 O ATOM 208 OD2 ASP A 43 -6.374 7.303 5.607 1.00 1.28 O ATOM 0 H ASP A 43 -6.448 5.518 3.072 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.520 8.293 2.091 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -4.579 6.811 3.911 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.390 8.479 3.405 1.00 0.26 H new ATOM 213 N PRO A 44 -4.994 7.877 0.147 1.00 0.23 N ATOM 214 CA PRO A 44 -4.107 7.694 -1.008 1.00 0.27 C ATOM 215 C PRO A 44 -2.630 7.714 -0.628 1.00 0.22 C ATOM 216 O PRO A 44 -1.826 7.006 -1.228 1.00 0.26 O ATOM 217 CB PRO A 44 -4.434 8.890 -1.906 1.00 0.38 C ATOM 218 CG PRO A 44 -5.809 9.298 -1.511 1.00 0.52 C ATOM 219 CD PRO A 44 -5.912 9.015 -0.040 1.00 0.33 C ATOM 0 HA PRO A 44 -4.266 6.725 -1.482 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.722 9.702 -1.757 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -4.390 8.617 -2.960 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -5.978 10.354 -1.719 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -6.559 8.739 -2.070 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.613 9.876 0.558 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -6.932 8.763 0.251 1.00 0.33 H new ATOM 227 N ALA A 45 -2.279 8.499 0.387 1.00 0.21 N ATOM 228 CA ALA A 45 -0.884 8.631 0.787 1.00 0.24 C ATOM 229 C ALA A 45 -0.494 7.500 1.721 1.00 0.21 C ATOM 230 O ALA A 45 0.677 7.143 1.835 1.00 0.25 O ATOM 231 CB ALA A 45 -0.630 9.978 1.440 1.00 0.35 C ATOM 0 H ALA A 45 -2.935 9.048 0.942 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.265 8.571 -0.108 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.419 10.050 1.729 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -0.868 10.775 0.735 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.258 10.077 2.325 1.00 0.35 H new ATOM 237 N ALA A 46 -1.490 6.928 2.376 1.00 0.19 N ATOM 238 CA ALA A 46 -1.280 5.775 3.227 1.00 0.24 C ATOM 239 C ALA A 46 -0.935 4.568 2.372 1.00 0.24 C ATOM 240 O ALA A 46 -0.013 3.814 2.680 1.00 0.29 O ATOM 241 CB ALA A 46 -2.523 5.513 4.059 1.00 0.31 C ATOM 0 H ALA A 46 -2.458 7.248 2.332 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.450 5.968 3.906 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.358 4.644 4.697 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.736 6.383 4.680 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.369 5.323 3.399 1.00 0.31 H new ATOM 247 N CYS A 47 -1.667 4.412 1.274 1.00 0.23 N ATOM 248 CA CYS A 47 -1.393 3.350 0.320 1.00 0.31 C ATOM 249 C CYS A 47 -0.113 3.669 -0.449 1.00 0.30 C ATOM 250 O CYS A 47 0.564 2.774 -0.952 1.00 0.39 O ATOM 251 CB CYS A 47 -2.576 3.180 -0.640 1.00 0.39 C ATOM 252 SG CYS A 47 -2.489 1.705 -1.686 1.00 1.02 S ATOM 0 H CYS A 47 -2.455 5.010 1.025 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.255 2.411 0.857 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -3.497 3.143 -0.058 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -2.638 4.060 -1.280 1.00 0.39 H new ATOM 0 HG CYS A 47 -1.244 1.405 -1.911 1.00 1.02 H new ATOM 258 N LYS A 48 0.221 4.955 -0.520 1.00 0.27 N ATOM 259 CA LYS A 48 1.448 5.398 -1.165 1.00 0.30 C ATOM 260 C LYS A 48 2.654 4.981 -0.333 1.00 0.26 C ATOM 261 O LYS A 48 3.615 4.413 -0.853 1.00 0.31 O ATOM 262 CB LYS A 48 1.428 6.923 -1.347 1.00 0.36 C ATOM 263 CG LYS A 48 2.686 7.482 -1.993 1.00 0.61 C ATOM 264 CD LYS A 48 2.577 8.980 -2.225 1.00 1.43 C ATOM 265 CE LYS A 48 3.817 9.526 -2.916 1.00 1.99 C ATOM 266 NZ LYS A 48 3.696 10.977 -3.213 1.00 2.37 N ATOM 0 H LYS A 48 -0.346 5.710 -0.136 1.00 0.27 H new ATOM 0 HA LYS A 48 1.521 4.930 -2.147 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.566 7.195 -1.957 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.291 7.394 -0.373 1.00 0.36 H new ATOM 0 HG2 LYS A 48 3.546 7.273 -1.357 1.00 0.61 H new ATOM 0 HG3 LYS A 48 2.863 6.978 -2.943 1.00 0.61 H new ATOM 0 HD2 LYS A 48 1.697 9.193 -2.832 1.00 1.43 H new ATOM 0 HD3 LYS A 48 2.437 9.488 -1.271 1.00 1.43 H new ATOM 0 HE2 LYS A 48 4.688 9.357 -2.283 1.00 1.99 H new ATOM 0 HE3 LYS A 48 3.986 8.979 -3.844 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 4.562 11.308 -3.684 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 2.880 11.137 -3.838 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 3.561 11.503 -2.326 1.00 2.37 H new ATOM 280 N ALA A 49 2.579 5.247 0.964 1.00 0.24 N ATOM 281 CA ALA A 49 3.658 4.905 1.886 1.00 0.25 C ATOM 282 C ALA A 49 3.774 3.394 2.051 1.00 0.23 C ATOM 283 O ALA A 49 4.873 2.843 2.103 1.00 0.23 O ATOM 284 CB ALA A 49 3.431 5.571 3.235 1.00 0.31 C ATOM 0 H ALA A 49 1.779 5.701 1.405 1.00 0.24 H new ATOM 0 HA ALA A 49 4.595 5.273 1.467 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.243 5.307 3.912 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.403 6.653 3.106 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.484 5.231 3.654 1.00 0.31 H new ATOM 290 N HIS A 50 2.629 2.732 2.111 1.00 0.32 N ATOM 291 CA HIS A 50 2.576 1.284 2.244 1.00 0.39 C ATOM 292 C HIS A 50 3.154 0.616 0.997 1.00 0.37 C ATOM 293 O HIS A 50 3.774 -0.444 1.073 1.00 0.43 O ATOM 294 CB HIS A 50 1.126 0.853 2.485 1.00 0.51 C ATOM 295 CG HIS A 50 0.942 -0.593 2.785 1.00 0.43 C ATOM 296 ND1 HIS A 50 0.700 -1.088 4.039 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.895 -1.651 1.948 1.00 0.44 C ATOM 298 CE1 HIS A 50 0.514 -2.401 3.932 1.00 0.81 C ATOM 299 NE2 HIS A 50 0.620 -2.805 2.676 1.00 0.58 N ATOM 0 H HIS A 50 1.714 3.181 2.069 1.00 0.32 H new ATOM 0 HA HIS A 50 3.180 0.970 3.095 1.00 0.39 H new ATOM 0 HB2 HIS A 50 0.723 1.435 3.314 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.537 1.104 1.603 1.00 0.51 H new ATOM 0 HD1 HIS A 50 0.668 -0.546 4.902 1.00 0.75 H new ATOM 0 HD2 HIS A 50 1.047 -1.609 0.880 1.00 0.44 H new ATOM 0 HE1 HIS A 50 0.303 -3.055 4.765 1.00 0.81 H new ATOM 307 N GLU A 51 2.965 1.250 -0.147 1.00 0.40 N ATOM 308 CA GLU A 51 3.532 0.776 -1.380 1.00 0.51 C ATOM 309 C GLU A 51 5.056 0.891 -1.339 1.00 0.34 C ATOM 310 O GLU A 51 5.769 0.061 -1.899 1.00 0.35 O ATOM 311 CB GLU A 51 2.947 1.596 -2.520 1.00 0.80 C ATOM 312 CG GLU A 51 3.325 1.097 -3.885 1.00 1.63 C ATOM 313 CD GLU A 51 2.649 1.880 -4.988 1.00 2.52 C ATOM 314 OE1 GLU A 51 3.142 2.974 -5.329 1.00 2.84 O ATOM 315 OE2 GLU A 51 1.610 1.419 -5.499 1.00 3.27 O ATOM 0 H GLU A 51 2.415 2.104 -0.239 1.00 0.40 H new ATOM 0 HA GLU A 51 3.289 -0.276 -1.531 1.00 0.51 H new ATOM 0 HB2 GLU A 51 1.861 1.598 -2.433 1.00 0.80 H new ATOM 0 HB3 GLU A 51 3.277 2.630 -2.418 1.00 0.80 H new ATOM 0 HG2 GLU A 51 4.406 1.161 -4.007 1.00 1.63 H new ATOM 0 HG3 GLU A 51 3.056 0.044 -3.972 1.00 1.63 H new ATOM 322 N LYS A 52 5.546 1.907 -0.633 1.00 0.31 N ATOM 323 CA LYS A 52 6.982 2.121 -0.483 1.00 0.39 C ATOM 324 C LYS A 52 7.600 1.059 0.423 1.00 0.35 C ATOM 325 O LYS A 52 8.786 0.767 0.329 1.00 0.57 O ATOM 326 CB LYS A 52 7.271 3.512 0.087 1.00 0.51 C ATOM 327 CG LYS A 52 6.841 4.659 -0.814 1.00 0.81 C ATOM 328 CD LYS A 52 7.578 4.649 -2.145 1.00 1.63 C ATOM 329 CE LYS A 52 7.283 5.908 -2.945 1.00 2.12 C ATOM 330 NZ LYS A 52 7.956 5.910 -4.271 1.00 2.90 N ATOM 0 H LYS A 52 4.967 2.597 -0.154 1.00 0.31 H new ATOM 0 HA LYS A 52 7.430 2.045 -1.474 1.00 0.39 H new ATOM 0 HB2 LYS A 52 6.765 3.611 1.047 1.00 0.51 H new ATOM 0 HB3 LYS A 52 8.340 3.598 0.280 1.00 0.51 H new ATOM 0 HG2 LYS A 52 5.768 4.595 -0.994 1.00 0.81 H new ATOM 0 HG3 LYS A 52 7.023 5.606 -0.306 1.00 0.81 H new ATOM 0 HD2 LYS A 52 8.651 4.569 -1.969 1.00 1.63 H new ATOM 0 HD3 LYS A 52 7.283 3.772 -2.721 1.00 1.63 H new ATOM 0 HE2 LYS A 52 6.206 6.000 -3.087 1.00 2.12 H new ATOM 0 HE3 LYS A 52 7.605 6.780 -2.376 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 7.724 6.788 -4.777 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 8.986 5.849 -4.138 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 7.630 5.094 -4.827 1.00 2.90 H new ATOM 344 N THR A 53 6.798 0.482 1.310 1.00 0.24 N ATOM 345 CA THR A 53 7.288 -0.579 2.182 1.00 0.38 C ATOM 346 C THR A 53 7.230 -1.935 1.485 1.00 0.35 C ATOM 347 O THR A 53 7.738 -2.931 1.996 1.00 0.49 O ATOM 348 CB THR A 53 6.521 -0.631 3.522 1.00 0.52 C ATOM 349 OG1 THR A 53 5.109 -0.734 3.299 1.00 0.58 O ATOM 350 CG2 THR A 53 6.810 0.609 4.349 1.00 0.58 C ATOM 0 H THR A 53 5.817 0.727 1.444 1.00 0.24 H new ATOM 0 HA THR A 53 8.329 -0.346 2.406 1.00 0.38 H new ATOM 0 HB THR A 53 6.859 -1.514 4.064 1.00 0.52 H new ATOM 0 HG1 THR A 53 4.934 -0.811 2.338 1.00 0.58 H new ATOM 0 HG21 THR A 53 6.261 0.555 5.289 1.00 0.58 H new ATOM 0 HG22 THR A 53 7.879 0.668 4.555 1.00 0.58 H new ATOM 0 HG23 THR A 53 6.498 1.495 3.797 1.00 0.58 H new ATOM 358 N HIS A 54 6.600 -1.968 0.314 1.00 0.25 N ATOM 359 CA HIS A 54 6.652 -3.151 -0.541 1.00 0.32 C ATOM 360 C HIS A 54 7.640 -2.916 -1.679 1.00 0.38 C ATOM 361 O HIS A 54 7.730 -3.698 -2.626 1.00 0.55 O ATOM 362 CB HIS A 54 5.265 -3.514 -1.086 1.00 0.41 C ATOM 363 CG HIS A 54 4.347 -4.069 -0.047 1.00 0.52 C ATOM 364 ND1 HIS A 54 4.455 -5.342 0.469 1.00 0.87 N ATOM 365 CD2 HIS A 54 3.287 -3.501 0.579 1.00 1.00 C ATOM 366 CE1 HIS A 54 3.478 -5.500 1.367 1.00 0.81 C ATOM 367 NE2 HIS A 54 2.752 -4.416 1.475 1.00 0.87 N ATOM 0 H HIS A 54 6.051 -1.195 -0.063 1.00 0.25 H new ATOM 0 HA HIS A 54 6.991 -3.996 0.058 1.00 0.32 H new ATOM 0 HB2 HIS A 54 4.811 -2.625 -1.524 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.377 -4.243 -1.888 1.00 0.41 H new ATOM 0 HD1 HIS A 54 5.155 -6.038 0.212 1.00 0.87 H new ATOM 0 HD2 HIS A 54 2.919 -2.500 0.408 1.00 1.00 H new ATOM 0 HE1 HIS A 54 3.309 -6.405 1.931 1.00 0.81 H new ATOM 375 N SER A 55 8.366 -1.814 -1.575 1.00 0.41 N ATOM 376 CA SER A 55 9.444 -1.485 -2.495 1.00 0.54 C ATOM 377 C SER A 55 10.495 -0.667 -1.745 1.00 0.60 C ATOM 378 O SER A 55 10.655 0.529 -1.989 1.00 0.69 O ATOM 379 CB SER A 55 8.903 -0.703 -3.699 1.00 0.68 C ATOM 380 OG SER A 55 7.888 -1.439 -4.367 1.00 1.40 O ATOM 0 H SER A 55 8.223 -1.117 -0.844 1.00 0.41 H new ATOM 0 HA SER A 55 9.898 -2.401 -2.873 1.00 0.54 H new ATOM 0 HB2 SER A 55 8.504 0.255 -3.366 1.00 0.68 H new ATOM 0 HB3 SER A 55 9.716 -0.486 -4.392 1.00 0.68 H new ATOM 0 HG SER A 55 7.557 -0.921 -5.130 1.00 1.40 H new ATOM 386 N PRO A 56 11.210 -1.316 -0.803 1.00 0.63 N ATOM 387 CA PRO A 56 12.116 -0.637 0.130 1.00 0.77 C ATOM 388 C PRO A 56 13.150 0.244 -0.566 1.00 0.88 C ATOM 389 O PRO A 56 13.969 -0.236 -1.358 1.00 1.01 O ATOM 390 CB PRO A 56 12.815 -1.786 0.874 1.00 0.91 C ATOM 391 CG PRO A 56 12.526 -3.012 0.076 1.00 0.90 C ATOM 392 CD PRO A 56 11.204 -2.769 -0.585 1.00 0.64 C ATOM 0 HA PRO A 56 11.565 0.041 0.781 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.888 -1.610 0.948 1.00 0.91 H new ATOM 0 HB3 PRO A 56 12.437 -1.882 1.892 1.00 0.91 H new ATOM 0 HG2 PRO A 56 13.306 -3.189 -0.664 1.00 0.90 H new ATOM 0 HG3 PRO A 56 12.487 -3.894 0.715 1.00 0.90 H new ATOM 0 HD2 PRO A 56 11.114 -3.318 -1.522 1.00 0.64 H new ATOM 0 HD3 PRO A 56 10.372 -3.079 0.048 1.00 0.64 H new ATOM 400 N LEU A 57 13.103 1.533 -0.252 1.00 0.96 N ATOM 401 CA LEU A 57 14.059 2.493 -0.785 1.00 1.15 C ATOM 402 C LEU A 57 15.414 2.276 -0.128 1.00 1.21 C ATOM 403 O LEU A 57 16.456 2.316 -0.780 1.00 1.38 O ATOM 404 CB LEU A 57 13.589 3.931 -0.533 1.00 1.38 C ATOM 405 CG LEU A 57 12.310 4.356 -1.253 1.00 1.61 C ATOM 406 CD1 LEU A 57 11.089 3.823 -0.532 1.00 2.15 C ATOM 407 CD2 LEU A 57 12.253 5.868 -1.360 1.00 2.03 C ATOM 0 H LEU A 57 12.407 1.939 0.374 1.00 0.96 H new ATOM 0 HA LEU A 57 14.140 2.341 -1.861 1.00 1.15 H new ATOM 0 HB2 LEU A 57 13.438 4.060 0.539 1.00 1.38 H new ATOM 0 HB3 LEU A 57 14.390 4.610 -0.826 1.00 1.38 H new ATOM 0 HG LEU A 57 12.318 3.935 -2.258 1.00 1.61 H new ATOM 0 HD11 LEU A 57 10.189 4.137 -1.060 1.00 2.15 H new ATOM 0 HD12 LEU A 57 11.131 2.734 -0.501 1.00 2.15 H new ATOM 0 HD13 LEU A 57 11.067 4.214 0.485 1.00 2.15 H new ATOM 0 HD21 LEU A 57 11.338 6.162 -1.875 1.00 2.03 H new ATOM 0 HD22 LEU A 57 12.264 6.304 -0.361 1.00 2.03 H new ATOM 0 HD23 LEU A 57 13.116 6.226 -1.921 1.00 2.03 H new ATOM 419 N LYS A 58 15.382 2.038 1.172 1.00 1.34 N ATOM 420 CA LYS A 58 16.577 1.689 1.920 1.00 1.67 C ATOM 421 C LYS A 58 16.608 0.190 2.150 1.00 1.98 C ATOM 422 O LYS A 58 17.472 -0.488 1.558 1.00 2.17 O ATOM 423 CB LYS A 58 16.624 2.425 3.260 1.00 2.01 C ATOM 424 CG LYS A 58 16.716 3.935 3.130 1.00 2.30 C ATOM 425 CD LYS A 58 16.863 4.599 4.489 1.00 2.79 C ATOM 426 CE LYS A 58 17.031 6.103 4.363 1.00 3.12 C ATOM 427 NZ LYS A 58 18.229 6.468 3.563 1.00 3.70 N ATOM 0 H LYS A 58 14.533 2.081 1.735 1.00 1.34 H new ATOM 0 HA LYS A 58 17.449 1.991 1.340 1.00 1.67 H new ATOM 0 HB2 LYS A 58 15.732 2.173 3.833 1.00 2.01 H new ATOM 0 HB3 LYS A 58 17.481 2.066 3.830 1.00 2.01 H new ATOM 0 HG2 LYS A 58 17.567 4.197 2.501 1.00 2.30 H new ATOM 0 HG3 LYS A 58 15.823 4.314 2.632 1.00 2.30 H new ATOM 0 HD2 LYS A 58 15.986 4.380 5.098 1.00 2.79 H new ATOM 0 HD3 LYS A 58 17.724 4.179 5.008 1.00 2.79 H new ATOM 0 HE2 LYS A 58 16.142 6.529 3.898 1.00 3.12 H new ATOM 0 HE3 LYS A 58 17.112 6.543 5.357 1.00 3.12 H new ATOM 0 HZ1 LYS A 58 18.462 7.469 3.723 1.00 3.70 H new ATOM 0 HZ2 LYS A 58 19.033 5.875 3.852 1.00 3.70 H new ATOM 0 HZ3 LYS A 58 18.032 6.316 2.553 1.00 3.70 H new TER 441 LYS A 58 HETATM 442 ZN ZN A 201 0.792 -4.695 1.620 1.00 0.92 ZN