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+ 167:sc= -0.0356 (180deg=-0.266) USER MOD Single : A 33 SER OG : rot -150:sc= 0 USER MOD Single : A 38 SER OG : rot 180:sc= 0 USER MOD Single : A 39 LYS NZ :NH3+ 144:sc= -2.27! (180deg=-4.24!) USER MOD Single : A 42 SER OG : rot -30:sc= 0.305 USER MOD Single : A 47 CYS SG : rot 147:sc= 0.0247 USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 52 LYS NZ :NH3+ 179:sc= -0.188 (180deg=-0.192) USER MOD Single : A 53 THR OG1 : rot -72:sc= 1.28 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 -11.936 -1.653 -5.912 1.00 2.23 N ATOM 2 CA LYS A 30 -10.672 -1.509 -5.156 1.00 1.92 C ATOM 3 C LYS A 30 -9.923 -0.255 -5.615 1.00 1.43 C ATOM 4 O LYS A 30 -9.218 -0.282 -6.627 1.00 1.68 O ATOM 5 CB LYS A 30 -9.785 -2.741 -5.381 1.00 2.43 C ATOM 6 CG LYS A 30 -10.458 -4.068 -5.054 1.00 3.14 C ATOM 7 CD LYS A 30 -10.776 -4.194 -3.573 1.00 3.64 C ATOM 8 CE LYS A 30 -11.418 -5.534 -3.247 1.00 4.48 C ATOM 9 NZ LYS A 30 -10.530 -6.680 -3.589 1.00 5.09 N ATOM 0 HA LYS A 30 -10.908 -1.419 -4.096 1.00 1.92 H new ATOM 0 HB2 LYS A 30 -9.464 -2.757 -6.422 1.00 2.43 H new ATOM 0 HB3 LYS A 30 -8.887 -2.643 -4.772 1.00 2.43 H new ATOM 0 HG2 LYS A 30 -11.378 -4.160 -5.632 1.00 3.14 H new ATOM 0 HG3 LYS A 30 -9.808 -4.889 -5.357 1.00 3.14 H new ATOM 0 HD2 LYS A 30 -9.860 -4.079 -2.993 1.00 3.64 H new ATOM 0 HD3 LYS A 30 -11.446 -3.387 -3.275 1.00 3.64 H new ATOM 0 HE2 LYS A 30 -11.662 -5.570 -2.185 1.00 4.48 H new ATOM 0 HE3 LYS A 30 -12.357 -5.628 -3.793 1.00 4.48 H new ATOM 0 HZ1 LYS A 30 -10.903 -7.549 -3.156 1.00 5.09 H new ATOM 0 HZ2 LYS A 30 -10.494 -6.795 -4.622 1.00 5.09 H new ATOM 0 HZ3 LYS A 30 -9.572 -6.497 -3.228 1.00 5.09 H new ATOM 23 N PRO A 31 -10.060 0.861 -4.879 1.00 1.18 N ATOM 24 CA PRO A 31 -9.382 2.112 -5.198 1.00 1.26 C ATOM 25 C PRO A 31 -8.003 2.221 -4.542 1.00 1.06 C ATOM 26 O PRO A 31 -7.006 2.494 -5.210 1.00 1.47 O ATOM 27 CB PRO A 31 -10.331 3.181 -4.632 1.00 1.70 C ATOM 28 CG PRO A 31 -11.340 2.456 -3.784 1.00 1.85 C ATOM 29 CD PRO A 31 -10.914 1.015 -3.702 1.00 1.52 C ATOM 0 HA PRO A 31 -9.191 2.208 -6.267 1.00 1.26 H new ATOM 0 HB2 PRO A 31 -9.781 3.912 -4.040 1.00 1.70 H new ATOM 0 HB3 PRO A 31 -10.823 3.728 -5.437 1.00 1.70 H new ATOM 0 HG2 PRO A 31 -11.391 2.897 -2.789 1.00 1.85 H new ATOM 0 HG3 PRO A 31 -12.336 2.537 -4.220 1.00 1.85 H new ATOM 0 HD2 PRO A 31 -10.373 0.805 -2.779 1.00 1.52 H new ATOM 0 HD3 PRO A 31 -11.768 0.339 -3.731 1.00 1.52 H new ATOM 37 N PHE A 32 -7.946 1.991 -3.235 1.00 0.64 N ATOM 38 CA PHE A 32 -6.696 2.086 -2.495 1.00 0.51 C ATOM 39 C PHE A 32 -6.432 0.752 -1.823 1.00 0.49 C ATOM 40 O PHE A 32 -5.913 0.677 -0.708 1.00 0.67 O ATOM 41 CB PHE A 32 -6.768 3.195 -1.441 1.00 0.47 C ATOM 42 CG PHE A 32 -7.661 4.344 -1.816 1.00 0.76 C ATOM 43 CD1 PHE A 32 -7.229 5.302 -2.721 1.00 0.89 C ATOM 44 CD2 PHE A 32 -8.925 4.476 -1.264 1.00 1.21 C ATOM 45 CE1 PHE A 32 -8.037 6.365 -3.069 1.00 1.27 C ATOM 46 CE2 PHE A 32 -9.736 5.539 -1.610 1.00 1.69 C ATOM 47 CZ PHE A 32 -9.333 6.454 -2.503 1.00 1.68 C ATOM 0 H PHE A 32 -8.754 1.737 -2.666 1.00 0.64 H new ATOM 0 HA PHE A 32 -5.887 2.330 -3.184 1.00 0.51 H new ATOM 0 HB2 PHE A 32 -7.120 2.767 -0.503 1.00 0.47 H new ATOM 0 HB3 PHE A 32 -5.762 3.575 -1.260 1.00 0.47 H new ATOM 0 HD1 PHE A 32 -6.246 5.215 -3.160 1.00 0.89 H new ATOM 0 HD2 PHE A 32 -9.279 3.741 -0.557 1.00 1.21 H new ATOM 0 HE1 PHE A 32 -7.687 7.117 -3.761 1.00 1.27 H new ATOM 0 HE2 PHE A 32 -10.710 5.635 -1.154 1.00 1.69 H new ATOM 0 HZ PHE A 32 -9.995 7.258 -2.791 1.00 1.68 H new ATOM 57 N SER A 33 -6.835 -0.299 -2.509 1.00 0.69 N ATOM 58 CA SER A 33 -6.761 -1.640 -1.977 1.00 0.73 C ATOM 59 C SER A 33 -5.544 -2.377 -2.519 1.00 0.80 C ATOM 60 O SER A 33 -5.234 -2.305 -3.710 1.00 1.06 O ATOM 61 CB SER A 33 -8.032 -2.399 -2.335 1.00 0.83 C ATOM 62 OG SER A 33 -9.177 -1.578 -2.157 1.00 1.39 O ATOM 0 H SER A 33 -7.223 -0.245 -3.451 1.00 0.69 H new ATOM 0 HA SER A 33 -6.663 -1.579 -0.893 1.00 0.73 H new ATOM 0 HB2 SER A 33 -7.979 -2.738 -3.370 1.00 0.83 H new ATOM 0 HB3 SER A 33 -8.117 -3.289 -1.712 1.00 0.83 H new ATOM 0 HG SER A 33 -9.946 -2.137 -1.920 1.00 1.39 H new ATOM 68 N CYS A 34 -4.876 -3.091 -1.637 1.00 0.68 N ATOM 69 CA CYS A 34 -3.683 -3.838 -1.979 1.00 0.74 C ATOM 70 C CYS A 34 -3.989 -5.332 -1.928 1.00 0.63 C ATOM 71 O CYS A 34 -4.685 -5.800 -1.025 1.00 0.67 O ATOM 72 CB CYS A 34 -2.607 -3.467 -0.974 1.00 0.78 C ATOM 73 SG CYS A 34 -0.956 -4.113 -1.273 1.00 0.93 S ATOM 0 H CYS A 34 -5.147 -3.170 -0.657 1.00 0.68 H new ATOM 0 HA CYS A 34 -3.342 -3.601 -2.987 1.00 0.74 H new ATOM 0 HB2 CYS A 34 -2.543 -2.380 -0.931 1.00 0.78 H new ATOM 0 HB3 CYS A 34 -2.931 -3.806 0.010 1.00 0.78 H new ATOM 78 N ARG A 35 -3.476 -6.072 -2.897 1.00 0.74 N ATOM 79 CA ARG A 35 -3.809 -7.485 -3.040 1.00 0.80 C ATOM 80 C ARG A 35 -2.841 -8.377 -2.258 1.00 0.65 C ATOM 81 O ARG A 35 -3.262 -9.338 -1.618 1.00 0.74 O ATOM 82 CB ARG A 35 -3.803 -7.882 -4.521 1.00 1.19 C ATOM 83 CG ARG A 35 -2.484 -7.573 -5.194 1.00 1.95 C ATOM 84 CD ARG A 35 -2.377 -8.130 -6.596 1.00 2.45 C ATOM 85 NE ARG A 35 -1.019 -7.957 -7.100 1.00 3.17 N ATOM 86 CZ ARG A 35 -0.650 -8.135 -8.363 1.00 3.95 C ATOM 87 NH1 ARG A 35 -1.535 -8.493 -9.286 1.00 4.08 N ATOM 88 NH2 ARG A 35 0.617 -7.956 -8.706 1.00 4.92 N ATOM 0 H ARG A 35 -2.826 -5.719 -3.599 1.00 0.74 H new ATOM 0 HA ARG A 35 -4.807 -7.632 -2.628 1.00 0.80 H new ATOM 0 HB2 ARG A 35 -4.012 -8.948 -4.610 1.00 1.19 H new ATOM 0 HB3 ARG A 35 -4.605 -7.355 -5.039 1.00 1.19 H new ATOM 0 HG2 ARG A 35 -2.348 -6.492 -5.230 1.00 1.95 H new ATOM 0 HG3 ARG A 35 -1.673 -7.977 -4.588 1.00 1.95 H new ATOM 0 HD2 ARG A 35 -2.642 -9.187 -6.597 1.00 2.45 H new ATOM 0 HD3 ARG A 35 -3.084 -7.623 -7.252 1.00 2.45 H new ATOM 0 HE ARG A 35 -0.300 -7.679 -6.433 1.00 3.17 H new ATOM 0 HH11 ARG A 35 -2.512 -8.635 -9.028 1.00 4.08 H new ATOM 0 HH12 ARG A 35 -1.238 -8.626 -10.253 1.00 4.08 H new ATOM 0 HH21 ARG A 35 1.302 -7.683 -8.002 1.00 4.92 H new ATOM 0 HH22 ARG A 35 0.907 -8.091 -9.674 1.00 4.92 H new ATOM 102 N GLU A 36 -1.551 -8.048 -2.291 1.00 0.65 N ATOM 103 CA GLU A 36 -0.533 -8.929 -1.719 1.00 0.71 C ATOM 104 C GLU A 36 -0.501 -8.874 -0.199 1.00 0.60 C ATOM 105 O GLU A 36 -0.259 -9.893 0.446 1.00 0.70 O ATOM 106 CB GLU A 36 0.867 -8.665 -2.298 1.00 0.98 C ATOM 107 CG GLU A 36 1.171 -7.215 -2.645 1.00 0.90 C ATOM 108 CD GLU A 36 0.475 -6.761 -3.910 1.00 1.75 C ATOM 109 OE1 GLU A 36 0.876 -7.219 -4.995 1.00 2.03 O ATOM 110 OE2 GLU A 36 -0.451 -5.922 -3.826 1.00 2.64 O ATOM 0 H GLU A 36 -1.188 -7.188 -2.703 1.00 0.65 H new ATOM 0 HA GLU A 36 -0.826 -9.938 -2.008 1.00 0.71 H new ATOM 0 HB2 GLU A 36 1.609 -9.011 -1.579 1.00 0.98 H new ATOM 0 HB3 GLU A 36 0.989 -9.269 -3.197 1.00 0.98 H new ATOM 0 HG2 GLU A 36 0.865 -6.575 -1.817 1.00 0.90 H new ATOM 0 HG3 GLU A 36 2.248 -7.091 -2.763 1.00 0.90 H new ATOM 117 N CYS A 37 -0.743 -7.711 0.387 1.00 0.52 N ATOM 118 CA CYS A 37 -0.799 -7.636 1.844 1.00 0.55 C ATOM 119 C CYS A 37 -2.252 -7.637 2.308 1.00 0.43 C ATOM 120 O CYS A 37 -2.540 -7.722 3.502 1.00 0.52 O ATOM 121 CB CYS A 37 -0.048 -6.415 2.379 1.00 0.69 C ATOM 122 SG CYS A 37 -0.914 -4.843 2.211 1.00 0.89 S ATOM 0 H CYS A 37 -0.900 -6.830 -0.103 1.00 0.52 H new ATOM 0 HA CYS A 37 -0.300 -8.516 2.250 1.00 0.55 H new ATOM 0 HB2 CYS A 37 0.173 -6.578 3.434 1.00 0.69 H new ATOM 0 HB3 CYS A 37 0.908 -6.341 1.861 1.00 0.69 H new ATOM 127 N SER A 38 -3.150 -7.534 1.331 1.00 0.37 N ATOM 128 CA SER A 38 -4.597 -7.637 1.548 1.00 0.40 C ATOM 129 C SER A 38 -5.148 -6.468 2.372 1.00 0.32 C ATOM 130 O SER A 38 -6.296 -6.495 2.816 1.00 0.45 O ATOM 131 CB SER A 38 -4.935 -8.969 2.224 1.00 0.59 C ATOM 132 OG SER A 38 -4.422 -10.065 1.478 1.00 1.35 O ATOM 0 H SER A 38 -2.895 -7.375 0.356 1.00 0.37 H new ATOM 0 HA SER A 38 -5.075 -7.594 0.570 1.00 0.40 H new ATOM 0 HB2 SER A 38 -4.520 -8.985 3.232 1.00 0.59 H new ATOM 0 HB3 SER A 38 -6.016 -9.066 2.323 1.00 0.59 H new ATOM 0 HG SER A 38 -4.649 -10.904 1.931 1.00 1.35 H new ATOM 138 N LYS A 39 -4.331 -5.445 2.566 1.00 0.24 N ATOM 139 CA LYS A 39 -4.729 -4.284 3.343 1.00 0.30 C ATOM 140 C LYS A 39 -5.123 -3.132 2.427 1.00 0.34 C ATOM 141 O LYS A 39 -4.364 -2.752 1.537 1.00 0.62 O ATOM 142 CB LYS A 39 -3.584 -3.866 4.266 1.00 0.43 C ATOM 143 CG LYS A 39 -3.902 -2.669 5.146 1.00 1.14 C ATOM 144 CD LYS A 39 -2.787 -2.387 6.146 1.00 1.45 C ATOM 145 CE LYS A 39 -2.818 -3.339 7.336 1.00 2.19 C ATOM 146 NZ LYS A 39 -2.490 -4.744 6.969 1.00 2.95 N ATOM 0 H LYS A 39 -3.383 -5.396 2.193 1.00 0.24 H new ATOM 0 HA LYS A 39 -5.597 -4.546 3.948 1.00 0.30 H new ATOM 0 HB2 LYS A 39 -3.318 -4.710 4.902 1.00 0.43 H new ATOM 0 HB3 LYS A 39 -2.708 -3.635 3.659 1.00 0.43 H new ATOM 0 HG2 LYS A 39 -4.060 -1.790 4.521 1.00 1.14 H new ATOM 0 HG3 LYS A 39 -4.834 -2.850 5.682 1.00 1.14 H new ATOM 0 HD2 LYS A 39 -1.823 -2.469 5.644 1.00 1.45 H new ATOM 0 HD3 LYS A 39 -2.874 -1.361 6.503 1.00 1.45 H new ATOM 0 HE2 LYS A 39 -2.111 -2.992 8.090 1.00 2.19 H new ATOM 0 HE3 LYS A 39 -3.808 -3.310 7.791 1.00 2.19 H new ATOM 0 HZ1 LYS A 39 -1.948 -5.186 7.738 1.00 2.95 H new ATOM 0 HZ2 LYS A 39 -3.370 -5.277 6.815 1.00 2.95 H new ATOM 0 HZ3 LYS A 39 -1.923 -4.752 6.097 1.00 2.95 H new ATOM 160 N ALA A 40 -6.315 -2.598 2.636 1.00 0.27 N ATOM 161 CA ALA A 40 -6.778 -1.443 1.882 1.00 0.30 C ATOM 162 C ALA A 40 -6.830 -0.217 2.776 1.00 0.27 C ATOM 163 O ALA A 40 -7.150 -0.316 3.964 1.00 0.46 O ATOM 164 CB ALA A 40 -8.147 -1.709 1.272 1.00 0.44 C ATOM 0 H ALA A 40 -6.982 -2.947 3.324 1.00 0.27 H new ATOM 0 HA ALA A 40 -6.072 -1.258 1.072 1.00 0.30 H new ATOM 0 HB1 ALA A 40 -8.473 -0.832 0.713 1.00 0.44 H new ATOM 0 HB2 ALA A 40 -8.086 -2.565 0.600 1.00 0.44 H new ATOM 0 HB3 ALA A 40 -8.864 -1.921 2.065 1.00 0.44 H new ATOM 170 N PHE A 41 -6.514 0.934 2.208 1.00 0.21 N ATOM 171 CA PHE A 41 -6.524 2.182 2.959 1.00 0.22 C ATOM 172 C PHE A 41 -7.588 3.128 2.419 1.00 0.26 C ATOM 173 O PHE A 41 -8.035 2.991 1.287 1.00 0.40 O ATOM 174 CB PHE A 41 -5.152 2.860 2.898 1.00 0.31 C ATOM 175 CG PHE A 41 -4.108 2.218 3.771 1.00 0.52 C ATOM 176 CD1 PHE A 41 -4.044 2.498 5.128 1.00 0.72 C ATOM 177 CD2 PHE A 41 -3.193 1.328 3.232 1.00 0.69 C ATOM 178 CE1 PHE A 41 -3.089 1.903 5.926 1.00 0.93 C ATOM 179 CE2 PHE A 41 -2.234 0.732 4.027 1.00 0.88 C ATOM 180 CZ PHE A 41 -2.182 1.042 5.392 1.00 0.96 C ATOM 0 H PHE A 41 -6.247 1.032 1.229 1.00 0.21 H new ATOM 0 HA PHE A 41 -6.757 1.946 3.997 1.00 0.22 H new ATOM 0 HB2 PHE A 41 -4.801 2.853 1.866 1.00 0.31 H new ATOM 0 HB3 PHE A 41 -5.262 3.904 3.190 1.00 0.31 H new ATOM 0 HD1 PHE A 41 -4.750 3.189 5.565 1.00 0.72 H new ATOM 0 HD2 PHE A 41 -3.230 1.098 2.178 1.00 0.69 H new ATOM 0 HE1 PHE A 41 -3.061 2.123 6.983 1.00 0.93 H new ATOM 0 HE2 PHE A 41 -1.530 0.033 3.600 1.00 0.88 H new ATOM 0 HZ PHE A 41 -1.423 0.598 6.019 1.00 0.96 H new ATOM 190 N SER A 42 -8.005 4.067 3.252 1.00 0.32 N ATOM 191 CA SER A 42 -8.941 5.099 2.842 1.00 0.42 C ATOM 192 C SER A 42 -8.176 6.361 2.449 1.00 0.33 C ATOM 193 O SER A 42 -8.760 7.351 2.007 1.00 0.43 O ATOM 194 CB SER A 42 -9.932 5.399 3.971 1.00 0.62 C ATOM 195 OG SER A 42 -10.911 6.341 3.563 1.00 1.65 O ATOM 0 H SER A 42 -7.706 4.135 4.225 1.00 0.32 H new ATOM 0 HA SER A 42 -9.506 4.746 1.979 1.00 0.42 H new ATOM 0 HB2 SER A 42 -10.421 4.476 4.283 1.00 0.62 H new ATOM 0 HB3 SER A 42 -9.394 5.783 4.837 1.00 0.62 H new ATOM 0 HG SER A 42 -10.527 6.941 2.889 1.00 1.65 H new ATOM 201 N ASP A 43 -6.860 6.312 2.615 1.00 0.22 N ATOM 202 CA ASP A 43 -5.994 7.422 2.248 1.00 0.20 C ATOM 203 C ASP A 43 -5.026 6.986 1.157 1.00 0.16 C ATOM 204 O ASP A 43 -4.215 6.077 1.355 1.00 0.16 O ATOM 205 CB ASP A 43 -5.206 7.933 3.458 1.00 0.26 C ATOM 206 CG ASP A 43 -6.062 8.672 4.470 1.00 0.88 C ATOM 207 OD1 ASP A 43 -6.634 8.020 5.370 1.00 1.28 O ATOM 208 OD2 ASP A 43 -6.156 9.918 4.380 1.00 1.54 O ATOM 0 H ASP A 43 -6.368 5.508 3.005 1.00 0.22 H new ATOM 0 HA ASP A 43 -6.623 8.233 1.879 1.00 0.20 H new ATOM 0 HB2 ASP A 43 -4.723 7.089 3.950 1.00 0.26 H new ATOM 0 HB3 ASP A 43 -4.413 8.596 3.112 1.00 0.26 H new ATOM 213 N PRO A 44 -5.107 7.638 -0.013 1.00 0.23 N ATOM 214 CA PRO A 44 -4.284 7.300 -1.181 1.00 0.27 C ATOM 215 C PRO A 44 -2.787 7.391 -0.904 1.00 0.22 C ATOM 216 O PRO A 44 -2.002 6.630 -1.463 1.00 0.26 O ATOM 217 CB PRO A 44 -4.687 8.345 -2.228 1.00 0.38 C ATOM 218 CG PRO A 44 -6.025 8.831 -1.794 1.00 0.52 C ATOM 219 CD PRO A 44 -6.027 8.756 -0.296 1.00 0.33 C ATOM 0 HA PRO A 44 -4.452 6.269 -1.493 1.00 0.27 H new ATOM 0 HB2 PRO A 44 -3.965 9.161 -2.269 1.00 0.38 H new ATOM 0 HB3 PRO A 44 -4.731 7.908 -3.225 1.00 0.38 H new ATOM 0 HG2 PRO A 44 -6.198 9.852 -2.134 1.00 0.52 H new ATOM 0 HG3 PRO A 44 -6.819 8.216 -2.216 1.00 0.52 H new ATOM 0 HD2 PRO A 44 -5.681 9.686 0.154 1.00 0.33 H new ATOM 0 HD3 PRO A 44 -7.026 8.565 0.096 1.00 0.33 H new ATOM 227 N ALA A 45 -2.394 8.301 -0.024 1.00 0.21 N ATOM 228 CA ALA A 45 -0.984 8.507 0.262 1.00 0.24 C ATOM 229 C ALA A 45 -0.530 7.593 1.384 1.00 0.21 C ATOM 230 O ALA A 45 0.650 7.258 1.486 1.00 0.25 O ATOM 231 CB ALA A 45 -0.703 9.955 0.613 1.00 0.35 C ATOM 0 H ALA A 45 -3.028 8.904 0.500 1.00 0.21 H new ATOM 0 HA ALA A 45 -0.420 8.262 -0.638 1.00 0.24 H new ATOM 0 HB1 ALA A 45 0.360 10.079 0.822 1.00 0.35 H new ATOM 0 HB2 ALA A 45 -0.985 10.594 -0.224 1.00 0.35 H new ATOM 0 HB3 ALA A 45 -1.281 10.235 1.494 1.00 0.35 H new ATOM 237 N ALA A 46 -1.472 7.185 2.221 1.00 0.19 N ATOM 238 CA ALA A 46 -1.184 6.239 3.281 1.00 0.24 C ATOM 239 C ALA A 46 -0.861 4.883 2.672 1.00 0.24 C ATOM 240 O ALA A 46 0.099 4.222 3.067 1.00 0.29 O ATOM 241 CB ALA A 46 -2.365 6.139 4.230 1.00 0.31 C ATOM 0 H ALA A 46 -2.443 7.496 2.184 1.00 0.19 H new ATOM 0 HA ALA A 46 -0.322 6.583 3.853 1.00 0.24 H new ATOM 0 HB1 ALA A 46 -2.136 5.425 5.022 1.00 0.31 H new ATOM 0 HB2 ALA A 46 -2.563 7.117 4.669 1.00 0.31 H new ATOM 0 HB3 ALA A 46 -3.245 5.803 3.682 1.00 0.31 H new ATOM 247 N CYS A 47 -1.659 4.494 1.685 1.00 0.23 N ATOM 248 CA CYS A 47 -1.402 3.275 0.936 1.00 0.31 C ATOM 249 C CYS A 47 -0.139 3.444 0.103 1.00 0.30 C ATOM 250 O CYS A 47 0.622 2.504 -0.081 1.00 0.39 O ATOM 251 CB CYS A 47 -2.597 2.932 0.036 1.00 0.39 C ATOM 252 SG CYS A 47 -2.440 1.359 -0.841 1.00 1.02 S ATOM 0 H CYS A 47 -2.489 5.006 1.386 1.00 0.23 H new ATOM 0 HA CYS A 47 -1.259 2.452 1.637 1.00 0.31 H new ATOM 0 HB2 CYS A 47 -3.500 2.906 0.645 1.00 0.39 H new ATOM 0 HB3 CYS A 47 -2.728 3.730 -0.694 1.00 0.39 H new ATOM 0 HG CYS A 47 -3.616 0.823 -0.984 1.00 1.02 H new ATOM 258 N LYS A 48 0.090 4.664 -0.362 1.00 0.27 N ATOM 259 CA LYS A 48 1.243 4.976 -1.199 1.00 0.30 C ATOM 260 C LYS A 48 2.534 4.811 -0.405 1.00 0.26 C ATOM 261 O LYS A 48 3.535 4.317 -0.919 1.00 0.31 O ATOM 262 CB LYS A 48 1.115 6.413 -1.719 1.00 0.36 C ATOM 263 CG LYS A 48 2.162 6.820 -2.742 1.00 0.61 C ATOM 264 CD LYS A 48 1.973 8.271 -3.159 1.00 1.43 C ATOM 265 CE LYS A 48 2.921 8.666 -4.275 1.00 1.99 C ATOM 266 NZ LYS A 48 2.789 10.102 -4.627 1.00 2.37 N ATOM 0 H LYS A 48 -0.514 5.463 -0.172 1.00 0.27 H new ATOM 0 HA LYS A 48 1.273 4.288 -2.044 1.00 0.30 H new ATOM 0 HB2 LYS A 48 0.127 6.536 -2.163 1.00 0.36 H new ATOM 0 HB3 LYS A 48 1.171 7.097 -0.872 1.00 0.36 H new ATOM 0 HG2 LYS A 48 3.159 6.684 -2.323 1.00 0.61 H new ATOM 0 HG3 LYS A 48 2.093 6.173 -3.617 1.00 0.61 H new ATOM 0 HD2 LYS A 48 0.944 8.424 -3.485 1.00 1.43 H new ATOM 0 HD3 LYS A 48 2.135 8.920 -2.298 1.00 1.43 H new ATOM 0 HE2 LYS A 48 3.947 8.459 -3.971 1.00 1.99 H new ATOM 0 HE3 LYS A 48 2.720 8.056 -5.156 1.00 1.99 H new ATOM 0 HZ1 LYS A 48 3.453 10.334 -5.393 1.00 2.37 H new ATOM 0 HZ2 LYS A 48 1.816 10.294 -4.941 1.00 2.37 H new ATOM 0 HZ3 LYS A 48 3.005 10.685 -3.793 1.00 2.37 H new ATOM 280 N ALA A 49 2.497 5.224 0.856 1.00 0.24 N ATOM 281 CA ALA A 49 3.646 5.078 1.741 1.00 0.25 C ATOM 282 C ALA A 49 3.858 3.613 2.095 1.00 0.23 C ATOM 283 O ALA A 49 4.980 3.107 2.068 1.00 0.23 O ATOM 284 CB ALA A 49 3.455 5.905 3.003 1.00 0.31 C ATOM 0 H ALA A 49 1.684 5.663 1.289 1.00 0.24 H new ATOM 0 HA ALA A 49 4.532 5.442 1.220 1.00 0.25 H new ATOM 0 HB1 ALA A 49 4.322 5.784 3.652 1.00 0.31 H new ATOM 0 HB2 ALA A 49 3.345 6.956 2.736 1.00 0.31 H new ATOM 0 HB3 ALA A 49 2.560 5.568 3.527 1.00 0.31 H new ATOM 290 N HIS A 50 2.762 2.941 2.414 1.00 0.32 N ATOM 291 CA HIS A 50 2.783 1.523 2.746 1.00 0.39 C ATOM 292 C HIS A 50 3.275 0.683 1.568 1.00 0.37 C ATOM 293 O HIS A 50 4.080 -0.226 1.738 1.00 0.43 O ATOM 294 CB HIS A 50 1.378 1.087 3.187 1.00 0.51 C ATOM 295 CG HIS A 50 1.133 -0.383 3.089 1.00 0.43 C ATOM 296 ND1 HIS A 50 1.702 -1.323 3.916 1.00 0.75 N ATOM 297 CD2 HIS A 50 0.390 -1.069 2.194 1.00 0.44 C ATOM 298 CE1 HIS A 50 1.301 -2.527 3.504 1.00 0.81 C ATOM 299 NE2 HIS A 50 0.499 -2.428 2.454 1.00 0.58 N ATOM 0 H HIS A 50 1.834 3.362 2.450 1.00 0.32 H new ATOM 0 HA HIS A 50 3.483 1.362 3.566 1.00 0.39 H new ATOM 0 HB2 HIS A 50 1.219 1.402 4.218 1.00 0.51 H new ATOM 0 HB3 HIS A 50 0.640 1.608 2.577 1.00 0.51 H new ATOM 0 HD1 HIS A 50 2.321 -1.133 4.704 1.00 0.75 H new ATOM 0 HD2 HIS A 50 -0.197 -0.629 1.401 1.00 0.44 H new ATOM 0 HE1 HIS A 50 1.592 -3.459 3.965 1.00 0.81 H new ATOM 307 N GLU A 51 2.802 0.990 0.379 1.00 0.40 N ATOM 308 CA GLU A 51 3.216 0.260 -0.807 1.00 0.51 C ATOM 309 C GLU A 51 4.685 0.502 -1.115 1.00 0.34 C ATOM 310 O GLU A 51 5.361 -0.345 -1.699 1.00 0.35 O ATOM 311 CB GLU A 51 2.334 0.648 -1.980 1.00 0.80 C ATOM 312 CG GLU A 51 0.953 0.041 -1.878 1.00 1.63 C ATOM 313 CD GLU A 51 0.991 -1.454 -1.601 1.00 2.52 C ATOM 314 OE1 GLU A 51 1.455 -2.210 -2.473 1.00 2.84 O ATOM 315 OE2 GLU A 51 0.578 -1.882 -0.489 1.00 3.27 O ATOM 0 H GLU A 51 2.131 1.738 0.205 1.00 0.40 H new ATOM 0 HA GLU A 51 3.099 -0.808 -0.622 1.00 0.51 H new ATOM 0 HB2 GLU A 51 2.250 1.734 -2.026 1.00 0.80 H new ATOM 0 HB3 GLU A 51 2.804 0.325 -2.909 1.00 0.80 H new ATOM 0 HG2 GLU A 51 0.398 0.540 -1.083 1.00 1.63 H new ATOM 0 HG3 GLU A 51 0.411 0.221 -2.807 1.00 1.63 H new ATOM 322 N LYS A 52 5.174 1.657 -0.706 1.00 0.31 N ATOM 323 CA LYS A 52 6.603 1.946 -0.791 1.00 0.39 C ATOM 324 C LYS A 52 7.423 1.042 0.135 1.00 0.35 C ATOM 325 O LYS A 52 8.613 0.858 -0.082 1.00 0.57 O ATOM 326 CB LYS A 52 6.903 3.414 -0.481 1.00 0.51 C ATOM 327 CG LYS A 52 6.703 4.330 -1.673 1.00 0.81 C ATOM 328 CD LYS A 52 7.215 5.731 -1.395 1.00 1.63 C ATOM 329 CE LYS A 52 7.165 6.595 -2.645 1.00 2.12 C ATOM 330 NZ LYS A 52 5.778 6.760 -3.149 1.00 2.90 N ATOM 0 H LYS A 52 4.611 2.411 -0.313 1.00 0.31 H new ATOM 0 HA LYS A 52 6.897 1.742 -1.821 1.00 0.39 H new ATOM 0 HB2 LYS A 52 6.260 3.745 0.335 1.00 0.51 H new ATOM 0 HB3 LYS A 52 7.932 3.502 -0.132 1.00 0.51 H new ATOM 0 HG2 LYS A 52 7.221 3.918 -2.539 1.00 0.81 H new ATOM 0 HG3 LYS A 52 5.644 4.373 -1.925 1.00 0.81 H new ATOM 0 HD2 LYS A 52 6.616 6.190 -0.609 1.00 1.63 H new ATOM 0 HD3 LYS A 52 8.239 5.680 -1.026 1.00 1.63 H new ATOM 0 HE2 LYS A 52 7.591 7.574 -2.427 1.00 2.12 H new ATOM 0 HE3 LYS A 52 7.783 6.145 -3.422 1.00 2.12 H new ATOM 0 HZ1 LYS A 52 5.785 7.369 -3.992 1.00 2.90 H new ATOM 0 HZ2 LYS A 52 5.386 5.829 -3.398 1.00 2.90 H new ATOM 0 HZ3 LYS A 52 5.190 7.197 -2.411 1.00 2.90 H new ATOM 344 N THR A 53 6.798 0.488 1.170 1.00 0.24 N ATOM 345 CA THR A 53 7.494 -0.468 2.028 1.00 0.38 C ATOM 346 C THR A 53 7.468 -1.862 1.403 1.00 0.35 C ATOM 347 O THR A 53 8.289 -2.716 1.738 1.00 0.49 O ATOM 348 CB THR A 53 6.925 -0.525 3.466 1.00 0.52 C ATOM 349 OG1 THR A 53 5.640 -1.162 3.492 1.00 0.58 O ATOM 350 CG2 THR A 53 6.812 0.871 4.059 1.00 0.58 C ATOM 0 H THR A 53 5.831 0.678 1.432 1.00 0.24 H new ATOM 0 HA THR A 53 8.522 -0.116 2.108 1.00 0.38 H new ATOM 0 HB THR A 53 7.619 -1.113 4.066 1.00 0.52 H new ATOM 0 HG1 THR A 53 4.972 -0.567 3.092 1.00 0.58 H new ATOM 0 HG21 THR A 53 6.410 0.805 5.070 1.00 0.58 H new ATOM 0 HG22 THR A 53 7.798 1.334 4.090 1.00 0.58 H new ATOM 0 HG23 THR A 53 6.147 1.475 3.442 1.00 0.58 H new ATOM 358 N HIS A 54 6.513 -2.090 0.495 1.00 0.25 N ATOM 359 CA HIS A 54 6.509 -3.316 -0.315 1.00 0.32 C ATOM 360 C HIS A 54 7.752 -3.355 -1.197 1.00 0.38 C ATOM 361 O HIS A 54 8.381 -4.398 -1.370 1.00 0.55 O ATOM 362 CB HIS A 54 5.267 -3.404 -1.213 1.00 0.41 C ATOM 363 CG HIS A 54 4.027 -3.909 -0.538 1.00 0.52 C ATOM 364 ND1 HIS A 54 3.581 -5.214 -0.623 1.00 0.87 N ATOM 365 CD2 HIS A 54 3.105 -3.252 0.209 1.00 1.00 C ATOM 366 CE1 HIS A 54 2.424 -5.298 0.055 1.00 0.81 C ATOM 367 NE2 HIS A 54 2.098 -4.140 0.573 1.00 0.87 N ATOM 0 H HIS A 54 5.741 -1.451 0.303 1.00 0.25 H new ATOM 0 HA HIS A 54 6.499 -4.161 0.373 1.00 0.32 H new ATOM 0 HB2 HIS A 54 5.062 -2.414 -1.621 1.00 0.41 H new ATOM 0 HB3 HIS A 54 5.494 -4.056 -2.057 1.00 0.41 H new ATOM 0 HD1 HIS A 54 4.047 -5.978 -1.113 1.00 0.87 H new ATOM 0 HD2 HIS A 54 3.146 -2.207 0.478 1.00 1.00 H new ATOM 0 HE1 HIS A 54 1.840 -6.201 0.159 1.00 0.81 H new ATOM 375 N SER A 55 8.094 -2.203 -1.752 1.00 0.41 N ATOM 376 CA SER A 55 9.308 -2.055 -2.536 1.00 0.54 C ATOM 377 C SER A 55 10.178 -0.962 -1.916 1.00 0.60 C ATOM 378 O SER A 55 10.239 0.157 -2.428 1.00 0.69 O ATOM 379 CB SER A 55 8.961 -1.708 -3.985 1.00 0.68 C ATOM 380 OG SER A 55 8.076 -2.668 -4.547 1.00 1.40 O ATOM 0 H SER A 55 7.541 -1.350 -1.672 1.00 0.41 H new ATOM 0 HA SER A 55 9.860 -2.995 -2.534 1.00 0.54 H new ATOM 0 HB2 SER A 55 8.503 -0.720 -4.025 1.00 0.68 H new ATOM 0 HB3 SER A 55 9.874 -1.660 -4.579 1.00 0.68 H new ATOM 0 HG SER A 55 7.870 -2.420 -5.473 1.00 1.40 H new ATOM 386 N PRO A 56 10.865 -1.286 -0.805 1.00 0.63 N ATOM 387 CA PRO A 56 11.580 -0.299 0.011 1.00 0.77 C ATOM 388 C PRO A 56 12.656 0.442 -0.761 1.00 0.88 C ATOM 389 O PRO A 56 13.235 -0.077 -1.720 1.00 1.01 O ATOM 390 CB PRO A 56 12.213 -1.136 1.131 1.00 0.91 C ATOM 391 CG PRO A 56 12.232 -2.527 0.609 1.00 0.90 C ATOM 392 CD PRO A 56 11.028 -2.647 -0.277 1.00 0.64 C ATOM 0 HA PRO A 56 10.905 0.479 0.368 1.00 0.77 H new ATOM 0 HB2 PRO A 56 13.220 -0.788 1.363 1.00 0.91 H new ATOM 0 HB3 PRO A 56 11.632 -1.068 2.051 1.00 0.91 H new ATOM 0 HG2 PRO A 56 13.148 -2.723 0.052 1.00 0.90 H new ATOM 0 HG3 PRO A 56 12.192 -3.251 1.423 1.00 0.90 H new ATOM 0 HD2 PRO A 56 11.186 -3.373 -1.075 1.00 0.64 H new ATOM 0 HD3 PRO A 56 10.149 -2.971 0.280 1.00 0.64 H new ATOM 400 N LEU A 57 12.910 1.665 -0.327 1.00 0.96 N ATOM 401 CA LEU A 57 13.899 2.520 -0.954 1.00 1.15 C ATOM 402 C LEU A 57 15.264 2.230 -0.358 1.00 1.21 C ATOM 403 O LEU A 57 16.276 2.206 -1.058 1.00 1.38 O ATOM 404 CB LEU A 57 13.537 3.997 -0.752 1.00 1.38 C ATOM 405 CG LEU A 57 12.201 4.443 -1.349 1.00 1.61 C ATOM 406 CD1 LEU A 57 11.052 4.052 -0.441 1.00 2.15 C ATOM 407 CD2 LEU A 57 12.212 5.943 -1.584 1.00 2.03 C ATOM 0 H LEU A 57 12.436 2.091 0.469 1.00 0.96 H new ATOM 0 HA LEU A 57 13.920 2.316 -2.025 1.00 1.15 H new ATOM 0 HB2 LEU A 57 13.523 4.205 0.318 1.00 1.38 H new ATOM 0 HB3 LEU A 57 14.329 4.608 -1.185 1.00 1.38 H new ATOM 0 HG LEU A 57 12.060 3.940 -2.306 1.00 1.61 H new ATOM 0 HD11 LEU A 57 10.111 4.378 -0.884 1.00 2.15 H new ATOM 0 HD12 LEU A 57 11.038 2.969 -0.317 1.00 2.15 H new ATOM 0 HD13 LEU A 57 11.179 4.527 0.532 1.00 2.15 H new ATOM 0 HD21 LEU A 57 11.257 6.252 -2.009 1.00 2.03 H new ATOM 0 HD22 LEU A 57 12.371 6.459 -0.637 1.00 2.03 H new ATOM 0 HD23 LEU A 57 13.016 6.197 -2.275 1.00 2.03 H new ATOM 419 N LYS A 58 15.283 2.043 0.951 1.00 1.34 N ATOM 420 CA LYS A 58 16.470 1.577 1.646 1.00 1.67 C ATOM 421 C LYS A 58 16.327 0.100 2.003 1.00 1.98 C ATOM 422 O LYS A 58 15.883 -0.203 3.134 1.00 2.17 O ATOM 423 CB LYS A 58 16.730 2.418 2.898 1.00 2.01 C ATOM 424 CG LYS A 58 17.152 3.847 2.593 1.00 2.30 C ATOM 425 CD LYS A 58 18.364 3.880 1.676 1.00 2.79 C ATOM 426 CE LYS A 58 18.901 5.288 1.509 1.00 3.12 C ATOM 427 NZ LYS A 58 20.022 5.337 0.540 1.00 3.70 N ATOM 0 H LYS A 58 14.481 2.209 1.559 1.00 1.34 H new ATOM 0 HA LYS A 58 17.327 1.690 0.983 1.00 1.67 H new ATOM 0 HB2 LYS A 58 15.826 2.437 3.507 1.00 2.01 H new ATOM 0 HB3 LYS A 58 17.506 1.938 3.494 1.00 2.01 H new ATOM 0 HG2 LYS A 58 16.325 4.381 2.126 1.00 2.30 H new ATOM 0 HG3 LYS A 58 17.382 4.367 3.523 1.00 2.30 H new ATOM 0 HD2 LYS A 58 19.146 3.238 2.082 1.00 2.79 H new ATOM 0 HD3 LYS A 58 18.094 3.475 0.701 1.00 2.79 H new ATOM 0 HE2 LYS A 58 18.100 5.945 1.172 1.00 3.12 H new ATOM 0 HE3 LYS A 58 19.238 5.666 2.474 1.00 3.12 H new ATOM 0 HZ1 LYS A 58 20.363 6.316 0.452 1.00 3.70 H new ATOM 0 HZ2 LYS A 58 20.797 4.729 0.875 1.00 3.70 H new ATOM 0 HZ3 LYS A 58 19.694 5.000 -0.388 1.00 3.70 H new TER 441 LYS A 58 HETATM 442 ZN ZN A 201 0.179 -3.545 0.644 1.00 0.92 ZN