USER MOD reduce.3.24.130724 H: found=0, std=0, add=218, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 219 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 101 ZNZN :(H bumps) USER MOD NoAdj-H: A 54 HIS HE2 : A 54 HIS NE2 : A 101 ZNZN :(H bumps) USER MOD Set 1.1: A 43 GLN : amide:sc= -1.06 K(o=-2,f=-1.3) USER MOD Set 1.2: A 46 SER OG : rot 21:sc= -0.989! USER MOD Single : A 30 LYS NZ :NH3+ -164:sc= -0.0475 (180deg=-0.311) USER MOD Single : A 32 CYS SG : rot 180:sc= 0 USER MOD Single : A 33 GLN : amide:sc= -0.401 K(o=-0.4,f=-2.3) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.045) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0.332 K(o=0.33,f=-0.41) USER MOD Single : A 55 THR OG1 : rot 91:sc= 1.74 USER MOD Single : A 58 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0601) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -12.416 3.882 -0.748 1.00 3.38 N ATOM 2 CA LYS A 30 -12.245 2.778 -1.716 1.00 2.96 C ATOM 3 C LYS A 30 -11.107 1.870 -1.276 1.00 2.48 C ATOM 4 O LYS A 30 -9.949 2.285 -1.248 1.00 2.40 O ATOM 5 CB LYS A 30 -11.964 3.338 -3.117 1.00 3.09 C ATOM 6 CG LYS A 30 -11.646 2.267 -4.153 1.00 3.28 C ATOM 7 CD LYS A 30 -11.472 2.861 -5.544 1.00 3.55 C ATOM 8 CE LYS A 30 -12.789 3.381 -6.100 1.00 4.06 C ATOM 9 NZ LYS A 30 -13.783 2.291 -6.295 1.00 4.57 N ATOM 0 HA LYS A 30 -13.166 2.197 -1.751 1.00 2.96 H new ATOM 0 HB2 LYS A 30 -12.831 3.908 -3.451 1.00 3.09 H new ATOM 0 HB3 LYS A 30 -11.128 4.034 -3.059 1.00 3.09 H new ATOM 0 HG2 LYS A 30 -10.735 1.742 -3.865 1.00 3.28 H new ATOM 0 HG3 LYS A 30 -12.448 1.529 -4.171 1.00 3.28 H new ATOM 0 HD2 LYS A 30 -10.747 3.674 -5.505 1.00 3.55 H new ATOM 0 HD3 LYS A 30 -11.067 2.104 -6.215 1.00 3.55 H new ATOM 0 HE2 LYS A 30 -13.199 4.128 -5.420 1.00 4.06 H new ATOM 0 HE3 LYS A 30 -12.608 3.881 -7.052 1.00 4.06 H new ATOM 0 HZ1 LYS A 30 -14.549 2.626 -6.914 1.00 4.57 H new ATOM 0 HZ2 LYS A 30 -13.317 1.471 -6.734 1.00 4.57 H new ATOM 0 HZ3 LYS A 30 -14.178 2.013 -5.374 1.00 4.57 H new ATOM 23 N PRO A 31 -11.427 0.621 -0.908 1.00 2.31 N ATOM 24 CA PRO A 31 -10.428 -0.348 -0.456 1.00 1.94 C ATOM 25 C PRO A 31 -9.436 -0.714 -1.554 1.00 1.54 C ATOM 26 O PRO A 31 -9.820 -0.974 -2.698 1.00 1.63 O ATOM 27 CB PRO A 31 -11.258 -1.569 -0.056 1.00 2.13 C ATOM 28 CG PRO A 31 -12.545 -1.421 -0.793 1.00 2.69 C ATOM 29 CD PRO A 31 -12.786 0.055 -0.903 1.00 2.66 C ATOM 0 HA PRO A 31 -9.820 0.050 0.356 1.00 1.94 H new ATOM 0 HB2 PRO A 31 -10.752 -2.496 -0.328 1.00 2.13 H new ATOM 0 HB3 PRO A 31 -11.422 -1.599 1.021 1.00 2.13 H new ATOM 0 HG2 PRO A 31 -12.486 -1.882 -1.779 1.00 2.69 H new ATOM 0 HG3 PRO A 31 -13.359 -1.911 -0.260 1.00 2.69 H new ATOM 0 HD2 PRO A 31 -13.330 0.307 -1.813 1.00 2.66 H new ATOM 0 HD3 PRO A 31 -13.375 0.430 -0.066 1.00 2.66 H new ATOM 37 N CYS A 32 -8.164 -0.718 -1.201 1.00 1.28 N ATOM 38 CA CYS A 32 -7.112 -1.082 -2.129 1.00 1.03 C ATOM 39 C CYS A 32 -6.122 -2.004 -1.431 1.00 0.73 C ATOM 40 O CYS A 32 -5.852 -1.843 -0.239 1.00 0.77 O ATOM 41 CB CYS A 32 -6.405 0.176 -2.648 1.00 1.23 C ATOM 42 SG CYS A 32 -5.227 -0.119 -3.989 1.00 2.13 S ATOM 0 H CYS A 32 -7.833 -0.470 -0.268 1.00 1.28 H new ATOM 0 HA CYS A 32 -7.544 -1.605 -2.982 1.00 1.03 H new ATOM 0 HB2 CYS A 32 -7.159 0.884 -2.994 1.00 1.23 H new ATOM 0 HB3 CYS A 32 -5.880 0.650 -1.819 1.00 1.23 H new ATOM 0 HG CYS A 32 -4.691 1.008 -4.351 1.00 2.13 H new ATOM 48 N GLN A 33 -5.610 -2.986 -2.162 1.00 0.59 N ATOM 49 CA GLN A 33 -4.652 -3.928 -1.608 1.00 0.41 C ATOM 50 C GLN A 33 -3.234 -3.423 -1.800 1.00 0.31 C ATOM 51 O GLN A 33 -2.876 -2.942 -2.874 1.00 0.38 O ATOM 52 CB GLN A 33 -4.769 -5.308 -2.268 1.00 0.55 C ATOM 53 CG GLN A 33 -6.049 -6.064 -1.955 1.00 0.81 C ATOM 54 CD GLN A 33 -7.271 -5.473 -2.635 1.00 1.41 C ATOM 55 OE1 GLN A 33 -7.172 -4.871 -3.709 1.00 2.06 O ATOM 56 NE2 GLN A 33 -8.431 -5.654 -2.027 1.00 2.12 N ATOM 0 H GLN A 33 -5.844 -3.149 -3.141 1.00 0.59 H new ATOM 0 HA GLN A 33 -4.877 -4.020 -0.546 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -4.693 -5.185 -3.348 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -3.920 -5.916 -1.956 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -5.935 -7.103 -2.264 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -6.207 -6.068 -0.877 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -8.469 -6.157 -1.141 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -9.288 -5.290 -2.444 1.00 2.12 H new ATOM 65 N CYS A 34 -2.439 -3.513 -0.748 1.00 0.22 N ATOM 66 CA CYS A 34 -1.010 -3.304 -0.858 1.00 0.19 C ATOM 67 C CYS A 34 -0.434 -4.445 -1.681 1.00 0.20 C ATOM 68 O CYS A 34 -0.125 -5.494 -1.132 1.00 0.21 O ATOM 69 CB CYS A 34 -0.377 -3.312 0.531 1.00 0.18 C ATOM 70 SG CYS A 34 1.368 -2.841 0.595 1.00 0.30 S ATOM 0 H CYS A 34 -2.763 -3.730 0.195 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.804 -2.344 -1.332 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -0.942 -2.635 1.172 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.481 -4.312 0.953 1.00 0.18 H new ATOM 75 N VAL A 35 -0.309 -4.235 -2.988 1.00 0.28 N ATOM 76 CA VAL A 35 0.110 -5.285 -3.928 1.00 0.33 C ATOM 77 C VAL A 35 1.342 -6.043 -3.429 1.00 0.28 C ATOM 78 O VAL A 35 1.525 -7.226 -3.722 1.00 0.37 O ATOM 79 CB VAL A 35 0.413 -4.684 -5.321 1.00 0.48 C ATOM 80 CG1 VAL A 35 0.685 -5.778 -6.346 1.00 1.36 C ATOM 81 CG2 VAL A 35 -0.729 -3.785 -5.780 1.00 1.55 C ATOM 0 H VAL A 35 -0.494 -3.335 -3.431 1.00 0.28 H new ATOM 0 HA VAL A 35 -0.719 -5.988 -4.003 1.00 0.33 H new ATOM 0 HB VAL A 35 1.314 -4.077 -5.235 1.00 0.48 H new ATOM 0 HG11 VAL A 35 0.895 -5.325 -7.315 1.00 1.36 H new ATOM 0 HG12 VAL A 35 1.544 -6.369 -6.028 1.00 1.36 H new ATOM 0 HG13 VAL A 35 -0.189 -6.424 -6.429 1.00 1.36 H new ATOM 0 HG21 VAL A 35 -0.496 -3.373 -6.762 1.00 1.55 H new ATOM 0 HG22 VAL A 35 -1.649 -4.367 -5.840 1.00 1.55 H new ATOM 0 HG23 VAL A 35 -0.861 -2.971 -5.067 1.00 1.55 H new ATOM 91 N MET A 36 2.165 -5.364 -2.649 1.00 0.24 N ATOM 92 CA MET A 36 3.409 -5.937 -2.174 1.00 0.27 C ATOM 93 C MET A 36 3.218 -6.902 -0.996 1.00 0.24 C ATOM 94 O MET A 36 3.937 -7.895 -0.903 1.00 0.34 O ATOM 95 CB MET A 36 4.384 -4.829 -1.794 1.00 0.34 C ATOM 96 CG MET A 36 4.861 -3.997 -2.973 1.00 0.86 C ATOM 97 SD MET A 36 5.749 -4.975 -4.199 1.00 1.19 S ATOM 98 CE MET A 36 6.279 -3.695 -5.335 1.00 2.01 C ATOM 0 H MET A 36 1.991 -4.411 -2.331 1.00 0.24 H new ATOM 0 HA MET A 36 3.818 -6.525 -2.996 1.00 0.27 H new ATOM 0 HB2 MET A 36 3.906 -4.172 -1.068 1.00 0.34 H new ATOM 0 HB3 MET A 36 5.249 -5.273 -1.302 1.00 0.34 H new ATOM 0 HG2 MET A 36 4.003 -3.520 -3.447 1.00 0.86 H new ATOM 0 HG3 MET A 36 5.510 -3.199 -2.611 1.00 0.86 H new ATOM 0 HE1 MET A 36 6.844 -4.144 -6.152 1.00 2.01 H new ATOM 0 HE2 MET A 36 5.406 -3.181 -5.737 1.00 2.01 H new ATOM 0 HE3 MET A 36 6.910 -2.980 -4.808 1.00 2.01 H new ATOM 108 N CYS A 37 2.275 -6.636 -0.084 1.00 0.16 N ATOM 109 CA CYS A 37 2.105 -7.537 1.063 1.00 0.17 C ATOM 110 C CYS A 37 0.698 -8.145 1.124 1.00 0.18 C ATOM 111 O CYS A 37 0.500 -9.210 1.714 1.00 0.36 O ATOM 112 CB CYS A 37 2.464 -6.836 2.384 1.00 0.21 C ATOM 113 SG CYS A 37 1.294 -5.579 2.942 1.00 0.23 S ATOM 0 H CYS A 37 1.641 -5.838 -0.112 1.00 0.16 H new ATOM 0 HA CYS A 37 2.802 -8.363 0.919 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.556 -7.593 3.163 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.444 -6.371 2.274 1.00 0.21 H new ATOM 118 N GLY A 38 -0.267 -7.482 0.505 1.00 0.14 N ATOM 119 CA GLY A 38 -1.622 -8.005 0.448 1.00 0.22 C ATOM 120 C GLY A 38 -2.543 -7.422 1.504 1.00 0.27 C ATOM 121 O GLY A 38 -3.716 -7.787 1.574 1.00 0.42 O ATOM 0 H GLY A 38 -0.137 -6.585 0.037 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -2.040 -7.802 -0.538 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.590 -9.088 0.564 1.00 0.22 H new ATOM 125 N LYS A 39 -2.028 -6.524 2.335 1.00 0.25 N ATOM 126 CA LYS A 39 -2.865 -5.856 3.320 1.00 0.33 C ATOM 127 C LYS A 39 -3.672 -4.755 2.646 1.00 0.21 C ATOM 128 O LYS A 39 -3.115 -3.915 1.940 1.00 0.25 O ATOM 129 CB LYS A 39 -2.027 -5.281 4.471 1.00 0.53 C ATOM 130 CG LYS A 39 -1.306 -6.332 5.300 1.00 1.04 C ATOM 131 CD LYS A 39 -2.222 -7.488 5.649 1.00 1.29 C ATOM 132 CE LYS A 39 -1.712 -8.280 6.844 1.00 1.88 C ATOM 133 NZ LYS A 39 -0.300 -8.731 6.689 1.00 2.21 N ATOM 0 H LYS A 39 -1.047 -6.245 2.346 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.546 -6.592 3.747 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -1.291 -4.590 4.060 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -2.678 -4.701 5.126 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -0.443 -6.704 4.747 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -0.927 -5.878 6.215 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -3.220 -7.107 5.866 1.00 1.29 H new ATOM 0 HD3 LYS A 39 -2.314 -8.150 4.788 1.00 1.29 H new ATOM 0 HE2 LYS A 39 -1.794 -7.666 7.741 1.00 1.88 H new ATOM 0 HE3 LYS A 39 -2.350 -9.151 6.994 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 -0.043 -9.349 7.485 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 -0.199 -9.256 5.797 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 0.329 -7.903 6.676 1.00 2.21 H new ATOM 147 N ALA A 40 -4.980 -4.770 2.851 1.00 0.25 N ATOM 148 CA ALA A 40 -5.861 -3.820 2.191 1.00 0.28 C ATOM 149 C ALA A 40 -6.365 -2.765 3.168 1.00 0.26 C ATOM 150 O ALA A 40 -6.757 -3.084 4.291 1.00 0.48 O ATOM 151 CB ALA A 40 -7.031 -4.545 1.540 1.00 0.49 C ATOM 0 H ALA A 40 -5.454 -5.429 3.469 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.288 -3.312 1.415 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.681 -3.820 1.050 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.655 -5.253 0.801 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.596 -5.082 2.302 1.00 0.49 H new ATOM 157 N PHE A 41 -6.347 -1.512 2.736 1.00 0.28 N ATOM 158 CA PHE A 41 -6.857 -0.412 3.544 1.00 0.34 C ATOM 159 C PHE A 41 -8.091 0.195 2.894 1.00 0.42 C ATOM 160 O PHE A 41 -8.291 0.082 1.685 1.00 0.52 O ATOM 161 CB PHE A 41 -5.789 0.664 3.748 1.00 0.40 C ATOM 162 CG PHE A 41 -4.674 0.234 4.658 1.00 0.36 C ATOM 163 CD1 PHE A 41 -4.928 -0.111 5.973 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.369 0.188 4.196 1.00 0.32 C ATOM 165 CE1 PHE A 41 -3.903 -0.503 6.811 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.339 -0.205 5.028 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.618 -0.577 6.342 1.00 0.48 C ATOM 0 H PHE A 41 -5.983 -1.230 1.826 1.00 0.28 H new ATOM 0 HA PHE A 41 -7.130 -0.812 4.521 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.372 0.939 2.779 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.258 1.558 4.158 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -5.940 -0.073 6.349 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.154 0.463 3.174 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -4.115 -0.752 7.840 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.323 -0.224 4.662 1.00 0.36 H new ATOM 0 HZ PHE A 41 -1.824 -0.922 6.988 1.00 0.48 H new ATOM 177 N THR A 42 -8.911 0.833 3.719 1.00 0.50 N ATOM 178 CA THR A 42 -10.183 1.393 3.286 1.00 0.60 C ATOM 179 C THR A 42 -9.982 2.648 2.434 1.00 0.49 C ATOM 180 O THR A 42 -10.833 2.994 1.613 1.00 0.57 O ATOM 181 CB THR A 42 -11.061 1.723 4.512 1.00 0.79 C ATOM 182 OG1 THR A 42 -11.086 0.592 5.395 1.00 1.26 O ATOM 183 CG2 THR A 42 -12.484 2.075 4.097 1.00 1.72 C ATOM 0 H THR A 42 -8.712 0.977 4.709 1.00 0.50 H new ATOM 0 HA THR A 42 -10.685 0.646 2.671 1.00 0.60 H new ATOM 0 HB THR A 42 -10.632 2.588 5.018 1.00 0.79 H new ATOM 0 HG1 THR A 42 -11.641 0.799 6.176 1.00 1.26 H new ATOM 0 HG21 THR A 42 -13.076 2.302 4.984 1.00 1.72 H new ATOM 0 HG22 THR A 42 -12.467 2.944 3.440 1.00 1.72 H new ATOM 0 HG23 THR A 42 -12.929 1.231 3.570 1.00 1.72 H new ATOM 191 N GLN A 43 -8.863 3.330 2.637 1.00 0.40 N ATOM 192 CA GLN A 43 -8.515 4.472 1.808 1.00 0.35 C ATOM 193 C GLN A 43 -7.355 4.121 0.886 1.00 0.27 C ATOM 194 O GLN A 43 -6.244 3.822 1.337 1.00 0.22 O ATOM 195 CB GLN A 43 -8.144 5.676 2.673 1.00 0.42 C ATOM 196 CG GLN A 43 -9.271 6.158 3.571 1.00 1.19 C ATOM 197 CD GLN A 43 -8.872 7.353 4.412 1.00 1.72 C ATOM 198 OE1 GLN A 43 -9.703 8.199 4.744 1.00 2.23 O ATOM 199 NE2 GLN A 43 -7.599 7.430 4.764 1.00 2.49 N ATOM 0 H GLN A 43 -8.184 3.112 3.366 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.385 4.732 1.204 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -7.285 5.416 3.292 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -7.833 6.495 2.025 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -10.133 6.421 2.958 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -9.582 5.344 4.226 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -6.943 6.707 4.467 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -7.273 8.212 5.332 1.00 2.49 H new ATOM 208 N ALA A 44 -7.625 4.193 -0.410 1.00 0.33 N ATOM 209 CA ALA A 44 -6.666 3.803 -1.432 1.00 0.33 C ATOM 210 C ALA A 44 -5.392 4.627 -1.364 1.00 0.22 C ATOM 211 O ALA A 44 -4.308 4.111 -1.596 1.00 0.21 O ATOM 212 CB ALA A 44 -7.294 3.919 -2.811 1.00 0.50 C ATOM 0 H ALA A 44 -8.515 4.524 -0.782 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.392 2.765 -1.245 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -6.567 3.625 -3.568 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -8.165 3.266 -2.870 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.602 4.950 -2.985 1.00 0.50 H new ATOM 218 N SER A 45 -5.509 5.897 -1.022 1.00 0.25 N ATOM 219 CA SER A 45 -4.359 6.780 -1.070 1.00 0.26 C ATOM 220 C SER A 45 -3.404 6.556 0.097 1.00 0.22 C ATOM 221 O SER A 45 -2.187 6.680 -0.069 1.00 0.28 O ATOM 222 CB SER A 45 -4.807 8.237 -1.120 1.00 0.43 C ATOM 223 OG SER A 45 -5.735 8.444 -2.170 1.00 1.29 O ATOM 0 H SER A 45 -6.376 6.335 -0.712 1.00 0.25 H new ATOM 0 HA SER A 45 -3.811 6.542 -1.982 1.00 0.26 H new ATOM 0 HB2 SER A 45 -5.260 8.515 -0.169 1.00 0.43 H new ATOM 0 HB3 SER A 45 -3.941 8.883 -1.262 1.00 0.43 H new ATOM 0 HG SER A 45 -6.010 9.384 -2.183 1.00 1.29 H new ATOM 229 N SER A 46 -3.929 6.228 1.269 1.00 0.23 N ATOM 230 CA SER A 46 -3.065 5.911 2.396 1.00 0.29 C ATOM 231 C SER A 46 -2.384 4.577 2.130 1.00 0.24 C ATOM 232 O SER A 46 -1.240 4.343 2.530 1.00 0.33 O ATOM 233 CB SER A 46 -3.864 5.889 3.701 1.00 0.37 C ATOM 234 OG SER A 46 -5.137 5.298 3.512 1.00 1.13 O ATOM 0 H SER A 46 -4.929 6.175 1.462 1.00 0.23 H new ATOM 0 HA SER A 46 -2.301 6.681 2.506 1.00 0.29 H new ATOM 0 HB2 SER A 46 -3.312 5.334 4.459 1.00 0.37 H new ATOM 0 HB3 SER A 46 -3.984 6.906 4.074 1.00 0.37 H new ATOM 0 HG SER A 46 -5.120 4.734 2.711 1.00 1.13 H new ATOM 240 N LEU A 47 -3.106 3.729 1.412 1.00 0.16 N ATOM 241 CA LEU A 47 -2.591 2.462 0.922 1.00 0.23 C ATOM 242 C LEU A 47 -1.375 2.698 0.040 1.00 0.21 C ATOM 243 O LEU A 47 -0.330 2.087 0.235 1.00 0.20 O ATOM 244 CB LEU A 47 -3.690 1.759 0.117 1.00 0.30 C ATOM 245 CG LEU A 47 -3.444 0.286 -0.271 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.342 0.132 -1.313 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.126 -0.542 0.964 1.00 0.94 C ATOM 0 H LEU A 47 -4.076 3.905 1.151 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.293 1.838 1.765 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.614 1.807 0.693 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.855 2.327 -0.799 1.00 0.30 H new ATOM 0 HG LEU A 47 -4.365 -0.082 -0.724 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -2.210 -0.924 -1.550 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -2.618 0.675 -2.217 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -1.409 0.535 -0.918 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -2.955 -1.578 0.673 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -2.231 -0.148 1.446 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -3.964 -0.494 1.660 1.00 0.94 H new ATOM 259 N ILE A 48 -1.538 3.568 -0.948 1.00 0.24 N ATOM 260 CA ILE A 48 -0.460 3.903 -1.877 1.00 0.26 C ATOM 261 C ILE A 48 0.811 4.315 -1.133 1.00 0.24 C ATOM 262 O ILE A 48 1.911 3.885 -1.480 1.00 0.24 O ATOM 263 CB ILE A 48 -0.873 5.036 -2.841 1.00 0.32 C ATOM 264 CG1 ILE A 48 -2.220 4.709 -3.500 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.201 5.248 -3.901 1.00 0.39 C ATOM 266 CD1 ILE A 48 -2.224 3.419 -4.296 1.00 0.89 C ATOM 0 H ILE A 48 -2.413 4.060 -1.130 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.258 3.002 -2.456 1.00 0.26 H new ATOM 0 HB ILE A 48 -0.981 5.958 -2.270 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -2.985 4.648 -2.726 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.498 5.531 -4.160 1.00 0.35 H new ATOM 0 HG21 ILE A 48 -0.104 6.050 -4.573 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.140 5.517 -3.418 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.336 4.329 -4.471 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -3.212 3.261 -4.729 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -1.484 3.482 -5.094 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -1.979 2.585 -3.638 1.00 0.89 H new ATOM 278 N ALA A 49 0.659 5.132 -0.100 1.00 0.26 N ATOM 279 CA ALA A 49 1.803 5.548 0.698 1.00 0.29 C ATOM 280 C ALA A 49 2.431 4.335 1.378 1.00 0.23 C ATOM 281 O ALA A 49 3.652 4.181 1.422 1.00 0.24 O ATOM 282 CB ALA A 49 1.380 6.578 1.731 1.00 0.36 C ATOM 0 H ALA A 49 -0.236 5.517 0.203 1.00 0.26 H new ATOM 0 HA ALA A 49 2.544 6.005 0.042 1.00 0.29 H new ATOM 0 HB1 ALA A 49 2.246 6.879 2.320 1.00 0.36 H new ATOM 0 HB2 ALA A 49 0.963 7.450 1.226 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.627 6.145 2.389 1.00 0.36 H new ATOM 288 N HIS A 50 1.564 3.466 1.867 1.00 0.20 N ATOM 289 CA HIS A 50 1.962 2.239 2.536 1.00 0.17 C ATOM 290 C HIS A 50 2.672 1.278 1.571 1.00 0.13 C ATOM 291 O HIS A 50 3.692 0.685 1.912 1.00 0.15 O ATOM 292 CB HIS A 50 0.710 1.595 3.149 1.00 0.19 C ATOM 293 CG HIS A 50 0.888 0.192 3.633 1.00 0.23 C ATOM 294 ND1 HIS A 50 1.082 -0.152 4.947 1.00 0.34 N ATOM 295 CD2 HIS A 50 0.866 -0.967 2.937 1.00 0.25 C ATOM 296 CE1 HIS A 50 1.172 -1.486 5.013 1.00 0.37 C ATOM 297 NE2 HIS A 50 1.047 -2.035 3.808 1.00 0.32 N ATOM 0 H HIS A 50 0.554 3.593 1.810 1.00 0.20 H new ATOM 0 HA HIS A 50 2.679 2.468 3.324 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.376 2.211 3.984 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.087 1.607 2.405 1.00 0.19 H new ATOM 0 HD1 HIS A 50 1.146 0.494 5.734 1.00 0.34 H new ATOM 0 HD2 HIS A 50 0.729 -1.050 1.869 1.00 0.25 H new ATOM 0 HE1 HIS A 50 1.326 -2.043 5.925 1.00 0.37 H new ATOM 305 N VAL A 51 2.137 1.132 0.366 1.00 0.13 N ATOM 306 CA VAL A 51 2.707 0.204 -0.606 1.00 0.14 C ATOM 307 C VAL A 51 4.077 0.694 -1.085 1.00 0.15 C ATOM 308 O VAL A 51 4.930 -0.105 -1.475 1.00 0.17 O ATOM 309 CB VAL A 51 1.759 -0.030 -1.814 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.744 1.158 -2.759 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.133 -1.304 -2.559 1.00 0.20 C ATOM 0 H VAL A 51 1.315 1.639 0.038 1.00 0.13 H new ATOM 0 HA VAL A 51 2.834 -0.754 -0.101 1.00 0.14 H new ATOM 0 HB VAL A 51 0.751 -0.145 -1.416 1.00 0.18 H new ATOM 0 HG11 VAL A 51 1.069 0.953 -3.590 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.403 2.044 -2.224 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.750 1.330 -3.143 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.455 -1.446 -3.400 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.156 -1.223 -2.927 1.00 0.20 H new ATOM 0 HG23 VAL A 51 2.057 -2.156 -1.884 1.00 0.20 H new ATOM 321 N ARG A 52 4.278 2.013 -1.043 1.00 0.16 N ATOM 322 CA ARG A 52 5.531 2.635 -1.476 1.00 0.20 C ATOM 323 C ARG A 52 6.710 2.182 -0.602 1.00 0.18 C ATOM 324 O ARG A 52 7.870 2.274 -1.002 1.00 0.24 O ATOM 325 CB ARG A 52 5.387 4.161 -1.409 1.00 0.29 C ATOM 326 CG ARG A 52 6.554 4.941 -2.002 1.00 0.63 C ATOM 327 CD ARG A 52 6.498 4.995 -3.525 1.00 1.32 C ATOM 328 NE ARG A 52 6.862 3.726 -4.147 1.00 2.19 N ATOM 329 CZ ARG A 52 6.825 3.504 -5.464 1.00 3.12 C ATOM 330 NH1 ARG A 52 6.412 4.453 -6.298 1.00 3.46 N ATOM 331 NH2 ARG A 52 7.191 2.325 -5.942 1.00 4.10 N ATOM 0 H ARG A 52 3.580 2.678 -0.709 1.00 0.16 H new ATOM 0 HA ARG A 52 5.736 2.325 -2.501 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.474 4.449 -1.930 1.00 0.29 H new ATOM 0 HB3 ARG A 52 5.265 4.455 -0.366 1.00 0.29 H new ATOM 0 HG2 ARG A 52 6.550 5.956 -1.604 1.00 0.63 H new ATOM 0 HG3 ARG A 52 7.492 4.480 -1.691 1.00 0.63 H new ATOM 0 HD2 ARG A 52 5.492 5.273 -3.838 1.00 1.32 H new ATOM 0 HD3 ARG A 52 7.170 5.776 -3.882 1.00 1.32 H new ATOM 0 HE ARG A 52 7.163 2.963 -3.540 1.00 2.19 H new ATOM 0 HH11 ARG A 52 6.120 5.360 -5.934 1.00 3.46 H new ATOM 0 HH12 ARG A 52 6.387 4.274 -7.302 1.00 3.46 H new ATOM 0 HH21 ARG A 52 7.500 1.590 -5.306 1.00 4.10 H new ATOM 0 HH22 ARG A 52 7.164 2.151 -6.947 1.00 4.10 H new ATOM 345 N GLN A 53 6.398 1.672 0.582 1.00 0.18 N ATOM 346 CA GLN A 53 7.409 1.283 1.551 1.00 0.24 C ATOM 347 C GLN A 53 8.077 -0.019 1.146 1.00 0.29 C ATOM 348 O GLN A 53 9.259 -0.234 1.410 1.00 0.40 O ATOM 349 CB GLN A 53 6.765 1.126 2.913 1.00 0.33 C ATOM 350 CG GLN A 53 5.947 2.335 3.318 1.00 0.81 C ATOM 351 CD GLN A 53 6.764 3.613 3.373 1.00 1.20 C ATOM 352 OE1 GLN A 53 7.951 3.599 3.710 1.00 1.70 O ATOM 353 NE2 GLN A 53 6.140 4.725 3.018 1.00 1.91 N ATOM 0 H GLN A 53 5.440 1.517 0.895 1.00 0.18 H new ATOM 0 HA GLN A 53 8.172 2.060 1.589 1.00 0.24 H new ATOM 0 HB2 GLN A 53 6.124 0.244 2.907 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.541 0.951 3.659 1.00 0.33 H new ATOM 0 HG2 GLN A 53 5.127 2.465 2.612 1.00 0.81 H new ATOM 0 HG3 GLN A 53 5.500 2.154 4.296 1.00 0.81 H new ATOM 0 HE21 GLN A 53 5.157 4.694 2.746 1.00 1.91 H new ATOM 0 HE22 GLN A 53 6.642 5.613 3.016 1.00 1.91 H new ATOM 362 N HIS A 54 7.312 -0.880 0.487 1.00 0.29 N ATOM 363 CA HIS A 54 7.817 -2.182 0.070 1.00 0.40 C ATOM 364 C HIS A 54 8.653 -2.065 -1.198 1.00 0.49 C ATOM 365 O HIS A 54 9.138 -3.071 -1.714 1.00 0.63 O ATOM 366 CB HIS A 54 6.679 -3.160 -0.201 1.00 0.42 C ATOM 367 CG HIS A 54 5.800 -3.466 0.969 1.00 0.39 C ATOM 368 ND1 HIS A 54 5.829 -4.657 1.661 1.00 0.43 N ATOM 369 CD2 HIS A 54 4.786 -2.747 1.503 1.00 0.36 C ATOM 370 CE1 HIS A 54 4.839 -4.627 2.564 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.177 -3.491 2.506 1.00 0.37 N ATOM 0 H HIS A 54 6.341 -0.701 0.230 1.00 0.29 H new ATOM 0 HA HIS A 54 8.432 -2.554 0.889 1.00 0.40 H new ATOM 0 HB2 HIS A 54 6.060 -2.757 -1.002 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.105 -4.094 -0.567 1.00 0.42 H new ATOM 0 HD1 HIS A 54 6.486 -5.423 1.513 1.00 0.43 H new ATOM 0 HD2 HIS A 54 4.496 -1.752 1.198 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.614 -5.430 3.250 1.00 0.41 H new ATOM 379 N THR A 55 8.798 -0.848 -1.716 1.00 0.52 N ATOM 380 CA THR A 55 9.610 -0.630 -2.909 1.00 0.70 C ATOM 381 C THR A 55 11.051 -1.089 -2.667 1.00 0.93 C ATOM 382 O THR A 55 11.759 -1.492 -3.594 1.00 1.29 O ATOM 383 CB THR A 55 9.577 0.848 -3.347 1.00 0.88 C ATOM 384 OG1 THR A 55 8.215 1.253 -3.541 1.00 1.18 O ATOM 385 CG2 THR A 55 10.346 1.058 -4.641 1.00 1.63 C ATOM 0 H THR A 55 8.369 -0.006 -1.333 1.00 0.52 H new ATOM 0 HA THR A 55 9.186 -1.226 -3.717 1.00 0.70 H new ATOM 0 HB THR A 55 10.046 1.446 -2.566 1.00 0.88 H new ATOM 0 HG1 THR A 55 7.860 1.618 -2.704 1.00 1.18 H new ATOM 0 HG21 THR A 55 10.304 2.110 -4.923 1.00 1.63 H new ATOM 0 HG22 THR A 55 11.385 0.762 -4.499 1.00 1.63 H new ATOM 0 HG23 THR A 55 9.901 0.453 -5.431 1.00 1.63 H new ATOM 393 N GLY A 56 11.465 -1.049 -1.407 1.00 1.02 N ATOM 394 CA GLY A 56 12.742 -1.611 -1.027 1.00 1.44 C ATOM 395 C GLY A 56 13.882 -0.630 -1.162 1.00 1.76 C ATOM 396 O GLY A 56 13.769 0.526 -0.757 1.00 2.33 O ATOM 0 H GLY A 56 10.935 -0.635 -0.640 1.00 1.02 H new ATOM 0 HA2 GLY A 56 12.688 -1.957 0.005 1.00 1.44 H new ATOM 0 HA3 GLY A 56 12.947 -2.485 -1.646 1.00 1.44 H new ATOM 400 N GLU A 57 14.979 -1.093 -1.735 1.00 2.20 N ATOM 401 CA GLU A 57 16.164 -0.270 -1.891 1.00 2.95 C ATOM 402 C GLU A 57 16.648 -0.290 -3.335 1.00 3.88 C ATOM 403 O GLU A 57 16.364 -1.227 -4.086 1.00 4.16 O ATOM 404 CB GLU A 57 17.276 -0.770 -0.971 1.00 3.08 C ATOM 405 CG GLU A 57 17.742 -2.175 -1.302 1.00 3.47 C ATOM 406 CD GLU A 57 18.879 -2.641 -0.424 1.00 3.95 C ATOM 407 OE1 GLU A 57 20.037 -2.284 -0.706 1.00 4.44 O ATOM 408 OE2 GLU A 57 18.619 -3.362 0.560 1.00 4.20 O ATOM 0 H GLU A 57 15.073 -2.040 -2.102 1.00 2.20 H new ATOM 0 HA GLU A 57 15.905 0.754 -1.622 1.00 2.95 H new ATOM 0 HB2 GLU A 57 18.125 -0.089 -1.035 1.00 3.08 H new ATOM 0 HB3 GLU A 57 16.924 -0.745 0.060 1.00 3.08 H new ATOM 0 HG2 GLU A 57 16.904 -2.864 -1.198 1.00 3.47 H new ATOM 0 HG3 GLU A 57 18.057 -2.211 -2.345 1.00 3.47 H new ATOM 415 N LYS A 58 17.352 0.757 -3.720 1.00 4.76 N ATOM 416 CA LYS A 58 18.014 0.806 -5.007 1.00 5.91 C ATOM 417 C LYS A 58 19.467 0.387 -4.838 1.00 6.41 C ATOM 418 O LYS A 58 20.172 1.030 -4.031 1.00 6.49 O ATOM 419 CB LYS A 58 17.931 2.216 -5.603 1.00 6.82 C ATOM 420 CG LYS A 58 16.514 2.662 -5.926 1.00 7.15 C ATOM 421 CD LYS A 58 15.890 1.790 -7.001 1.00 8.13 C ATOM 422 CE LYS A 58 14.496 2.263 -7.372 1.00 8.58 C ATOM 423 NZ LYS A 58 13.537 2.113 -6.245 1.00 8.74 N ATOM 0 H LYS A 58 17.480 1.594 -3.151 1.00 4.76 H new ATOM 0 HA LYS A 58 17.516 0.121 -5.693 1.00 5.91 H new ATOM 0 HB2 LYS A 58 18.374 2.924 -4.902 1.00 6.82 H new ATOM 0 HB3 LYS A 58 18.530 2.252 -6.513 1.00 6.82 H new ATOM 0 HG2 LYS A 58 15.904 2.622 -5.024 1.00 7.15 H new ATOM 0 HG3 LYS A 58 16.525 3.700 -6.258 1.00 7.15 H new ATOM 0 HD2 LYS A 58 16.524 1.797 -7.888 1.00 8.13 H new ATOM 0 HD3 LYS A 58 15.843 0.759 -6.651 1.00 8.13 H new ATOM 0 HE2 LYS A 58 14.537 3.309 -7.676 1.00 8.58 H new ATOM 0 HE3 LYS A 58 14.137 1.696 -8.231 1.00 8.58 H new ATOM 0 HZ1 LYS A 58 12.574 2.318 -6.579 1.00 8.74 H new ATOM 0 HZ2 LYS A 58 13.577 1.139 -5.882 1.00 8.74 H new ATOM 0 HZ3 LYS A 58 13.788 2.777 -5.485 1.00 8.74 H new TER 437 LYS A 58 HETATM 438 ZN ZN A 101 2.172 -3.454 2.671 1.00 0.30 ZN