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 Single : A 30 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.002) USER MOD Single : A 32 CYS SG : rot -6:sc= -1.23! USER MOD Single : A 33 GLN : amide:sc= -0.328 K(o=-0.33,f=-1.7) USER MOD Single : A 36 MET CE :methyl -164:sc= -0.0717 (180deg=-0.458) USER MOD Single : A 39 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0533) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0.0209 USER MOD Single : A 43 GLN : amide:sc= -0.395 X(o=-0.39,f=-0.11) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 180:sc= 0 USER MOD Single : A 53 GLN : amide:sc= 0.19 K(o=0.19,f=-0.52) USER MOD Single : A 55 THR OG1 : rot 180:sc= -0.0398 USER MOD Single : A 58 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -14.471 1.049 -0.931 1.00 3.38 N ATOM 2 CA LYS A 30 -13.956 -0.276 -1.336 1.00 2.96 C ATOM 3 C LYS A 30 -12.543 -0.481 -0.805 1.00 2.48 C ATOM 4 O LYS A 30 -11.679 0.379 -0.972 1.00 2.40 O ATOM 5 CB LYS A 30 -13.960 -0.412 -2.862 1.00 3.09 C ATOM 6 CG LYS A 30 -15.350 -0.540 -3.470 1.00 3.28 C ATOM 7 CD LYS A 30 -15.284 -0.683 -4.984 1.00 3.55 C ATOM 8 CE LYS A 30 -16.598 -1.191 -5.565 1.00 4.06 C ATOM 9 NZ LYS A 30 -17.735 -0.282 -5.275 1.00 4.57 N ATOM 0 HA LYS A 30 -14.609 -1.039 -0.913 1.00 2.96 H new ATOM 0 HB2 LYS A 30 -13.464 0.457 -3.295 1.00 3.09 H new ATOM 0 HB3 LYS A 30 -13.371 -1.286 -3.140 1.00 3.09 H new ATOM 0 HG2 LYS A 30 -15.857 -1.405 -3.043 1.00 3.28 H new ATOM 0 HG3 LYS A 30 -15.944 0.337 -3.212 1.00 3.28 H new ATOM 0 HD2 LYS A 30 -15.039 0.281 -5.429 1.00 3.55 H new ATOM 0 HD3 LYS A 30 -14.480 -1.370 -5.249 1.00 3.55 H new ATOM 0 HE2 LYS A 30 -16.495 -1.306 -6.644 1.00 4.06 H new ATOM 0 HE3 LYS A 30 -16.814 -2.179 -5.159 1.00 4.06 H new ATOM 0 HZ1 LYS A 30 -18.602 -0.662 -5.705 1.00 4.57 H new ATOM 0 HZ2 LYS A 30 -17.864 -0.205 -4.246 1.00 4.57 H new ATOM 0 HZ3 LYS A 30 -17.537 0.659 -5.670 1.00 4.57 H new ATOM 23 N PRO A 31 -12.295 -1.617 -0.139 1.00 2.31 N ATOM 24 CA PRO A 31 -10.973 -1.957 0.378 1.00 1.94 C ATOM 25 C PRO A 31 -10.029 -2.401 -0.734 1.00 1.54 C ATOM 26 O PRO A 31 -10.357 -3.286 -1.525 1.00 1.63 O ATOM 27 CB PRO A 31 -11.236 -3.115 1.356 1.00 2.13 C ATOM 28 CG PRO A 31 -12.724 -3.262 1.433 1.00 2.69 C ATOM 29 CD PRO A 31 -13.278 -2.659 0.175 1.00 2.66 C ATOM 0 HA PRO A 31 -10.490 -1.101 0.850 1.00 1.94 H new ATOM 0 HB2 PRO A 31 -10.771 -4.036 1.004 1.00 2.13 H new ATOM 0 HB3 PRO A 31 -10.814 -2.900 2.338 1.00 2.13 H new ATOM 0 HG2 PRO A 31 -13.006 -4.311 1.517 1.00 2.69 H new ATOM 0 HG3 PRO A 31 -13.119 -2.754 2.313 1.00 2.69 H new ATOM 0 HD2 PRO A 31 -13.359 -3.394 -0.626 1.00 2.66 H new ATOM 0 HD3 PRO A 31 -14.274 -2.244 0.329 1.00 2.66 H new ATOM 37 N CYS A 32 -8.868 -1.775 -0.796 1.00 1.28 N ATOM 38 CA CYS A 32 -7.867 -2.121 -1.792 1.00 1.03 C ATOM 39 C CYS A 32 -6.646 -2.725 -1.113 1.00 0.73 C ATOM 40 O CYS A 32 -6.198 -2.232 -0.076 1.00 0.77 O ATOM 41 CB CYS A 32 -7.475 -0.883 -2.604 1.00 1.23 C ATOM 42 SG CYS A 32 -7.073 0.566 -1.599 1.00 2.13 S ATOM 0 H CYS A 32 -8.593 -1.021 -0.166 1.00 1.28 H new ATOM 0 HA CYS A 32 -8.287 -2.859 -2.475 1.00 1.03 H new ATOM 0 HB2 CYS A 32 -6.615 -1.129 -3.228 1.00 1.23 H new ATOM 0 HB3 CYS A 32 -8.294 -0.629 -3.276 1.00 1.23 H new ATOM 0 HG CYS A 32 -7.319 0.309 -0.349 1.00 2.13 H new ATOM 48 N GLN A 33 -6.123 -3.799 -1.686 1.00 0.59 N ATOM 49 CA GLN A 33 -5.011 -4.521 -1.083 1.00 0.41 C ATOM 50 C GLN A 33 -3.671 -4.039 -1.624 1.00 0.31 C ATOM 51 O GLN A 33 -3.514 -3.812 -2.825 1.00 0.38 O ATOM 52 CB GLN A 33 -5.133 -6.032 -1.328 1.00 0.55 C ATOM 53 CG GLN A 33 -6.246 -6.724 -0.546 1.00 0.81 C ATOM 54 CD GLN A 33 -7.640 -6.385 -1.045 1.00 1.41 C ATOM 55 OE1 GLN A 33 -7.837 -6.096 -2.226 1.00 2.06 O ATOM 56 NE2 GLN A 33 -8.619 -6.444 -0.159 1.00 2.12 N ATOM 0 H GLN A 33 -6.451 -4.191 -2.569 1.00 0.59 H new ATOM 0 HA GLN A 33 -5.053 -4.323 -0.012 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -5.298 -6.200 -2.392 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -4.184 -6.504 -1.074 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -6.101 -7.803 -0.602 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -6.168 -6.446 0.505 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -8.415 -6.687 0.810 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -9.578 -6.246 -0.445 1.00 2.12 H new ATOM 65 N CYS A 34 -2.722 -3.862 -0.716 1.00 0.22 N ATOM 66 CA CYS A 34 -1.328 -3.633 -1.068 1.00 0.19 C ATOM 67 C CYS A 34 -0.822 -4.848 -1.825 1.00 0.20 C ATOM 68 O CYS A 34 -0.407 -5.821 -1.202 1.00 0.21 O ATOM 69 CB CYS A 34 -0.511 -3.465 0.217 1.00 0.18 C ATOM 70 SG CYS A 34 1.239 -3.042 0.031 1.00 0.30 S ATOM 0 H CYS A 34 -2.898 -3.873 0.289 1.00 0.22 H new ATOM 0 HA CYS A 34 -1.232 -2.738 -1.682 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -0.984 -2.690 0.820 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.576 -4.394 0.783 1.00 0.18 H new ATOM 75 N VAL A 35 -0.867 -4.795 -3.152 1.00 0.28 N ATOM 76 CA VAL A 35 -0.504 -5.939 -3.989 1.00 0.33 C ATOM 77 C VAL A 35 0.895 -6.470 -3.649 1.00 0.28 C ATOM 78 O VAL A 35 1.221 -7.624 -3.928 1.00 0.37 O ATOM 79 CB VAL A 35 -0.581 -5.572 -5.491 1.00 0.48 C ATOM 80 CG1 VAL A 35 0.485 -4.550 -5.864 1.00 1.36 C ATOM 81 CG2 VAL A 35 -0.471 -6.813 -6.365 1.00 1.55 C ATOM 0 H VAL A 35 -1.153 -3.968 -3.676 1.00 0.28 H new ATOM 0 HA VAL A 35 -1.225 -6.730 -3.781 1.00 0.33 H new ATOM 0 HB VAL A 35 -1.556 -5.119 -5.670 1.00 0.48 H new ATOM 0 HG11 VAL A 35 0.406 -4.312 -6.925 1.00 1.36 H new ATOM 0 HG12 VAL A 35 0.341 -3.643 -5.277 1.00 1.36 H new ATOM 0 HG13 VAL A 35 1.473 -4.962 -5.657 1.00 1.36 H new ATOM 0 HG21 VAL A 35 -0.528 -6.525 -7.415 1.00 1.55 H new ATOM 0 HG22 VAL A 35 0.482 -7.308 -6.176 1.00 1.55 H new ATOM 0 HG23 VAL A 35 -1.288 -7.496 -6.131 1.00 1.55 H new ATOM 91 N MET A 36 1.703 -5.629 -3.015 1.00 0.24 N ATOM 92 CA MET A 36 3.054 -6.003 -2.640 1.00 0.27 C ATOM 93 C MET A 36 3.075 -6.968 -1.454 1.00 0.24 C ATOM 94 O MET A 36 3.868 -7.910 -1.445 1.00 0.34 O ATOM 95 CB MET A 36 3.887 -4.760 -2.325 1.00 0.34 C ATOM 96 CG MET A 36 4.113 -3.860 -3.530 1.00 0.86 C ATOM 97 SD MET A 36 4.958 -4.704 -4.882 1.00 1.19 S ATOM 98 CE MET A 36 6.531 -5.098 -4.119 1.00 2.01 C ATOM 0 H MET A 36 1.441 -4.679 -2.750 1.00 0.24 H new ATOM 0 HA MET A 36 3.493 -6.521 -3.493 1.00 0.27 H new ATOM 0 HB2 MET A 36 3.389 -4.188 -1.542 1.00 0.34 H new ATOM 0 HB3 MET A 36 4.853 -5.071 -1.927 1.00 0.34 H new ATOM 0 HG2 MET A 36 3.152 -3.487 -3.884 1.00 0.86 H new ATOM 0 HG3 MET A 36 4.699 -2.993 -3.226 1.00 0.86 H new ATOM 0 HE1 MET A 36 7.255 -5.358 -4.891 1.00 2.01 H new ATOM 0 HE2 MET A 36 6.891 -4.234 -3.561 1.00 2.01 H new ATOM 0 HE3 MET A 36 6.405 -5.942 -3.440 1.00 2.01 H new ATOM 108 N CYS A 37 2.227 -6.751 -0.444 1.00 0.16 N ATOM 109 CA CYS A 37 2.265 -7.624 0.731 1.00 0.17 C ATOM 110 C CYS A 37 0.928 -8.327 0.992 1.00 0.18 C ATOM 111 O CYS A 37 0.899 -9.439 1.518 1.00 0.36 O ATOM 112 CB CYS A 37 2.725 -6.855 1.970 1.00 0.21 C ATOM 113 SG CYS A 37 1.560 -5.623 2.585 1.00 0.23 S ATOM 0 H CYS A 37 1.530 -6.007 -0.414 1.00 0.16 H new ATOM 0 HA CYS A 37 2.993 -8.405 0.514 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.928 -7.570 2.767 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.667 -6.358 1.740 1.00 0.21 H new ATOM 118 N GLY A 38 -0.173 -7.687 0.619 1.00 0.14 N ATOM 119 CA GLY A 38 -1.478 -8.291 0.815 1.00 0.22 C ATOM 120 C GLY A 38 -2.336 -7.557 1.831 1.00 0.27 C ATOM 121 O GLY A 38 -3.501 -7.906 2.026 1.00 0.42 O ATOM 0 H GLY A 38 -0.187 -6.764 0.186 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -2.003 -8.321 -0.140 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.347 -9.323 1.139 1.00 0.22 H new ATOM 125 N LYS A 39 -1.775 -6.541 2.480 1.00 0.25 N ATOM 126 CA LYS A 39 -2.521 -5.787 3.489 1.00 0.33 C ATOM 127 C LYS A 39 -3.428 -4.759 2.830 1.00 0.21 C ATOM 128 O LYS A 39 -3.007 -4.029 1.935 1.00 0.25 O ATOM 129 CB LYS A 39 -1.577 -5.116 4.493 1.00 0.53 C ATOM 130 CG LYS A 39 -1.105 -6.044 5.601 1.00 1.04 C ATOM 131 CD LYS A 39 -0.231 -7.165 5.071 1.00 1.29 C ATOM 132 CE LYS A 39 0.027 -8.218 6.131 1.00 1.88 C ATOM 133 NZ LYS A 39 0.646 -7.647 7.357 1.00 2.21 N ATOM 0 H LYS A 39 -0.818 -6.222 2.330 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.144 -6.492 4.039 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -0.708 -4.730 3.960 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -2.084 -4.260 4.939 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -0.548 -5.470 6.342 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -1.970 -6.469 6.111 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -0.712 -7.626 4.208 1.00 1.29 H new ATOM 0 HD3 LYS A 39 0.718 -6.755 4.725 1.00 1.29 H new ATOM 0 HE2 LYS A 39 -0.913 -8.703 6.394 1.00 1.88 H new ATOM 0 HE3 LYS A 39 0.680 -8.989 5.722 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 0.912 -8.418 8.003 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 1.495 -7.105 7.097 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 -0.035 -7.019 7.829 1.00 2.21 H new ATOM 147 N ALA A 40 -4.671 -4.704 3.282 1.00 0.25 N ATOM 148 CA ALA A 40 -5.690 -3.896 2.628 1.00 0.28 C ATOM 149 C ALA A 40 -5.988 -2.607 3.383 1.00 0.26 C ATOM 150 O ALA A 40 -5.974 -2.568 4.614 1.00 0.48 O ATOM 151 CB ALA A 40 -6.969 -4.705 2.470 1.00 0.49 C ATOM 0 H ALA A 40 -5.000 -5.212 4.103 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.299 -3.616 1.650 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.727 -4.095 1.980 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.768 -5.589 1.865 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.329 -5.012 3.452 1.00 0.49 H new ATOM 157 N PHE A 41 -6.260 -1.556 2.625 1.00 0.28 N ATOM 158 CA PHE A 41 -6.739 -0.298 3.175 1.00 0.34 C ATOM 159 C PHE A 41 -7.966 0.157 2.407 1.00 0.42 C ATOM 160 O PHE A 41 -8.057 -0.030 1.194 1.00 0.52 O ATOM 161 CB PHE A 41 -5.661 0.787 3.116 1.00 0.40 C ATOM 162 CG PHE A 41 -4.655 0.697 4.227 1.00 0.36 C ATOM 163 CD1 PHE A 41 -5.018 1.002 5.528 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.352 0.315 3.972 1.00 0.32 C ATOM 165 CE1 PHE A 41 -4.098 0.925 6.554 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.427 0.236 4.993 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.799 0.540 6.288 1.00 0.48 C ATOM 0 H PHE A 41 -6.155 -1.552 1.610 1.00 0.28 H new ATOM 0 HA PHE A 41 -6.994 -0.461 4.222 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.141 0.719 2.160 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.140 1.765 3.150 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -6.033 1.304 5.742 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.054 0.075 2.962 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -4.394 1.166 7.564 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.412 -0.064 4.779 1.00 0.36 H new ATOM 0 HZ PHE A 41 -2.077 0.477 7.089 1.00 0.48 H new ATOM 177 N THR A 42 -8.912 0.740 3.123 1.00 0.50 N ATOM 178 CA THR A 42 -10.152 1.206 2.526 1.00 0.60 C ATOM 179 C THR A 42 -9.919 2.473 1.711 1.00 0.49 C ATOM 180 O THR A 42 -10.674 2.782 0.788 1.00 0.57 O ATOM 181 CB THR A 42 -11.196 1.482 3.617 1.00 0.79 C ATOM 182 OG1 THR A 42 -10.593 2.261 4.657 1.00 1.26 O ATOM 183 CG2 THR A 42 -11.736 0.180 4.194 1.00 1.72 C ATOM 0 H THR A 42 -8.844 0.903 4.128 1.00 0.50 H new ATOM 0 HA THR A 42 -10.521 0.425 1.862 1.00 0.60 H new ATOM 0 HB THR A 42 -12.029 2.030 3.177 1.00 0.79 H new ATOM 0 HG1 THR A 42 -11.255 2.442 5.356 1.00 1.26 H new ATOM 0 HG21 THR A 42 -12.474 0.402 4.965 1.00 1.72 H new ATOM 0 HG22 THR A 42 -12.204 -0.403 3.401 1.00 1.72 H new ATOM 0 HG23 THR A 42 -10.917 -0.392 4.630 1.00 1.72 H new ATOM 191 N GLN A 43 -8.882 3.214 2.075 1.00 0.40 N ATOM 192 CA GLN A 43 -8.495 4.405 1.341 1.00 0.35 C ATOM 193 C GLN A 43 -7.288 4.103 0.467 1.00 0.27 C ATOM 194 O GLN A 43 -6.225 3.709 0.955 1.00 0.22 O ATOM 195 CB GLN A 43 -8.177 5.547 2.306 1.00 0.42 C ATOM 196 CG GLN A 43 -9.346 5.954 3.191 1.00 1.19 C ATOM 197 CD GLN A 43 -10.567 6.384 2.398 1.00 1.72 C ATOM 198 OE1 GLN A 43 -10.716 7.555 2.053 1.00 2.23 O ATOM 199 NE2 GLN A 43 -11.451 5.444 2.116 1.00 2.49 N ATOM 0 H GLN A 43 -8.291 3.007 2.880 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.326 4.712 0.706 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -7.341 5.251 2.940 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -7.851 6.414 1.732 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -9.615 5.118 3.837 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -9.035 6.772 3.841 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -11.289 4.484 2.421 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -12.295 5.678 1.593 1.00 2.49 H new ATOM 208 N ALA A 44 -7.473 4.296 -0.831 1.00 0.33 N ATOM 209 CA ALA A 44 -6.466 3.960 -1.828 1.00 0.33 C ATOM 210 C ALA A 44 -5.186 4.734 -1.631 1.00 0.22 C ATOM 211 O ALA A 44 -4.106 4.167 -1.733 1.00 0.21 O ATOM 212 CB ALA A 44 -7.009 4.197 -3.228 1.00 0.50 C ATOM 0 H ALA A 44 -8.328 4.691 -1.224 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.231 2.903 -1.704 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -6.245 3.942 -3.963 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -7.889 3.574 -3.387 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.283 5.246 -3.339 1.00 0.50 H new ATOM 218 N SER A 45 -5.290 6.014 -1.338 1.00 0.25 N ATOM 219 CA SER A 45 -4.100 6.834 -1.238 1.00 0.26 C ATOM 220 C SER A 45 -3.365 6.603 0.075 1.00 0.22 C ATOM 221 O SER A 45 -2.144 6.749 0.141 1.00 0.28 O ATOM 222 CB SER A 45 -4.452 8.307 -1.415 1.00 0.43 C ATOM 223 OG SER A 45 -5.199 8.505 -2.605 1.00 1.29 O ATOM 0 H SER A 45 -6.169 6.502 -1.168 1.00 0.25 H new ATOM 0 HA SER A 45 -3.425 6.540 -2.041 1.00 0.26 H new ATOM 0 HB2 SER A 45 -5.027 8.654 -0.557 1.00 0.43 H new ATOM 0 HB3 SER A 45 -3.540 8.902 -1.449 1.00 0.43 H new ATOM 0 HG SER A 45 -5.417 9.456 -2.700 1.00 1.29 H new ATOM 229 N SER A 46 -4.102 6.240 1.112 1.00 0.23 N ATOM 230 CA SER A 46 -3.483 5.818 2.352 1.00 0.29 C ATOM 231 C SER A 46 -2.636 4.584 2.068 1.00 0.24 C ATOM 232 O SER A 46 -1.507 4.449 2.552 1.00 0.33 O ATOM 233 CB SER A 46 -4.555 5.514 3.400 1.00 0.37 C ATOM 234 OG SER A 46 -3.989 5.352 4.688 1.00 1.13 O ATOM 0 H SER A 46 -5.122 6.230 1.118 1.00 0.23 H new ATOM 0 HA SER A 46 -2.850 6.612 2.747 1.00 0.29 H new ATOM 0 HB2 SER A 46 -5.285 6.323 3.421 1.00 0.37 H new ATOM 0 HB3 SER A 46 -5.092 4.608 3.121 1.00 0.37 H new ATOM 0 HG SER A 46 -4.699 5.160 5.336 1.00 1.13 H new ATOM 240 N LEU A 47 -3.182 3.709 1.232 1.00 0.16 N ATOM 241 CA LEU A 47 -2.482 2.514 0.807 1.00 0.23 C ATOM 242 C LEU A 47 -1.244 2.869 0.002 1.00 0.21 C ATOM 243 O LEU A 47 -0.221 2.209 0.112 1.00 0.20 O ATOM 244 CB LEU A 47 -3.371 1.639 -0.058 1.00 0.30 C ATOM 245 CG LEU A 47 -2.739 0.287 -0.410 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.591 -0.565 0.836 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.539 -0.459 -1.459 1.00 0.94 C ATOM 0 H LEU A 47 -4.116 3.811 0.835 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.198 1.974 1.710 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.314 1.467 0.461 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.607 2.172 -0.979 1.00 0.30 H new ATOM 0 HG LEU A 47 -1.754 0.489 -0.830 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -2.141 -1.522 0.571 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -1.953 -0.051 1.555 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -3.572 -0.736 1.279 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.055 -1.411 -1.677 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -4.547 -0.642 -1.086 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -3.592 0.138 -2.369 1.00 0.94 H new ATOM 259 N ILE A 48 -1.354 3.897 -0.828 1.00 0.24 N ATOM 260 CA ILE A 48 -0.241 4.327 -1.667 1.00 0.26 C ATOM 261 C ILE A 48 0.993 4.624 -0.821 1.00 0.24 C ATOM 262 O ILE A 48 2.105 4.220 -1.161 1.00 0.24 O ATOM 263 CB ILE A 48 -0.611 5.577 -2.489 1.00 0.32 C ATOM 264 CG1 ILE A 48 -1.910 5.332 -3.269 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.519 5.954 -3.435 1.00 0.39 C ATOM 266 CD1 ILE A 48 -1.831 4.191 -4.260 1.00 0.89 C ATOM 0 H ILE A 48 -2.204 4.450 -0.939 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.018 3.510 -2.353 1.00 0.26 H new ATOM 0 HB ILE A 48 -0.768 6.409 -1.802 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -2.713 5.129 -2.561 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.178 6.244 -3.802 1.00 0.35 H new ATOM 0 HG21 ILE A 48 0.236 6.839 -4.005 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.420 6.166 -2.859 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.712 5.128 -4.119 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -2.789 4.084 -4.769 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -1.052 4.399 -4.993 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -1.595 3.267 -3.733 1.00 0.89 H new ATOM 278 N ALA A 49 0.792 5.314 0.295 1.00 0.26 N ATOM 279 CA ALA A 49 1.893 5.608 1.198 1.00 0.29 C ATOM 280 C ALA A 49 2.446 4.311 1.782 1.00 0.23 C ATOM 281 O ALA A 49 3.660 4.123 1.899 1.00 0.24 O ATOM 282 CB ALA A 49 1.443 6.551 2.305 1.00 0.36 C ATOM 0 H ALA A 49 -0.114 5.676 0.593 1.00 0.26 H new ATOM 0 HA ALA A 49 2.685 6.104 0.637 1.00 0.29 H new ATOM 0 HB1 ALA A 49 2.282 6.758 2.970 1.00 0.36 H new ATOM 0 HB2 ALA A 49 1.088 7.484 1.867 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.636 6.087 2.873 1.00 0.36 H new ATOM 288 N HIS A 50 1.531 3.413 2.120 1.00 0.20 N ATOM 289 CA HIS A 50 1.867 2.096 2.648 1.00 0.17 C ATOM 290 C HIS A 50 2.635 1.261 1.615 1.00 0.13 C ATOM 291 O HIS A 50 3.619 0.602 1.941 1.00 0.15 O ATOM 292 CB HIS A 50 0.570 1.381 3.065 1.00 0.19 C ATOM 293 CG HIS A 50 0.723 -0.079 3.361 1.00 0.23 C ATOM 294 ND1 HIS A 50 0.721 -0.615 4.627 1.00 0.34 N ATOM 295 CD2 HIS A 50 0.854 -1.127 2.511 1.00 0.25 C ATOM 296 CE1 HIS A 50 0.853 -1.941 4.514 1.00 0.37 C ATOM 297 NE2 HIS A 50 0.940 -2.308 3.241 1.00 0.32 N ATOM 0 H HIS A 50 0.528 3.578 2.035 1.00 0.20 H new ATOM 0 HA HIS A 50 2.517 2.216 3.515 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.167 1.876 3.949 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.166 1.501 2.270 1.00 0.19 H new ATOM 0 HD1 HIS A 50 0.634 -0.093 5.499 1.00 0.34 H new ATOM 0 HD2 HIS A 50 0.887 -1.056 1.434 1.00 0.25 H new ATOM 0 HE1 HIS A 50 0.885 -2.624 5.350 1.00 0.37 H new ATOM 305 N VAL A 51 2.169 1.272 0.375 1.00 0.13 N ATOM 306 CA VAL A 51 2.781 0.478 -0.675 1.00 0.14 C ATOM 307 C VAL A 51 4.152 1.051 -1.052 1.00 0.15 C ATOM 308 O VAL A 51 5.045 0.319 -1.484 1.00 0.17 O ATOM 309 CB VAL A 51 1.855 0.363 -1.914 1.00 0.18 C ATOM 310 CG1 VAL A 51 2.018 1.538 -2.865 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.077 -0.962 -2.625 1.00 0.20 C ATOM 0 H VAL A 51 1.367 1.824 0.073 1.00 0.13 H new ATOM 0 HA VAL A 51 2.929 -0.532 -0.292 1.00 0.14 H new ATOM 0 HB VAL A 51 0.825 0.393 -1.557 1.00 0.18 H new ATOM 0 HG11 VAL A 51 1.349 1.412 -3.717 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.773 2.464 -2.345 1.00 0.20 H new ATOM 0 HG13 VAL A 51 3.049 1.581 -3.216 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.419 -1.025 -3.492 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.115 -1.030 -2.952 1.00 0.20 H new ATOM 0 HG23 VAL A 51 1.857 -1.783 -1.942 1.00 0.20 H new ATOM 321 N ARG A 52 4.319 2.359 -0.858 1.00 0.16 N ATOM 322 CA ARG A 52 5.584 3.031 -1.157 1.00 0.20 C ATOM 323 C ARG A 52 6.719 2.463 -0.307 1.00 0.18 C ATOM 324 O ARG A 52 7.881 2.482 -0.713 1.00 0.24 O ATOM 325 CB ARG A 52 5.462 4.538 -0.916 1.00 0.29 C ATOM 326 CG ARG A 52 6.677 5.327 -1.375 1.00 0.63 C ATOM 327 CD ARG A 52 6.552 6.798 -1.024 1.00 1.32 C ATOM 328 NE ARG A 52 6.645 7.038 0.418 1.00 2.19 N ATOM 329 CZ ARG A 52 6.364 8.204 0.995 1.00 3.12 C ATOM 330 NH1 ARG A 52 5.920 9.218 0.259 1.00 3.46 N ATOM 331 NH2 ARG A 52 6.521 8.354 2.307 1.00 4.10 N ATOM 0 H ARG A 52 3.593 2.976 -0.494 1.00 0.16 H new ATOM 0 HA ARG A 52 5.814 2.856 -2.208 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.579 4.911 -1.436 1.00 0.29 H new ATOM 0 HB3 ARG A 52 5.304 4.716 0.148 1.00 0.29 H new ATOM 0 HG2 ARG A 52 7.574 4.917 -0.912 1.00 0.63 H new ATOM 0 HG3 ARG A 52 6.796 5.218 -2.453 1.00 0.63 H new ATOM 0 HD2 ARG A 52 7.336 7.358 -1.534 1.00 1.32 H new ATOM 0 HD3 ARG A 52 5.598 7.177 -1.392 1.00 1.32 H new ATOM 0 HE ARG A 52 6.943 6.266 1.015 1.00 2.19 H new ATOM 0 HH11 ARG A 52 5.795 9.102 -0.747 1.00 3.46 H new ATOM 0 HH12 ARG A 52 5.704 10.112 0.700 1.00 3.46 H new ATOM 0 HH21 ARG A 52 6.857 7.575 2.873 1.00 4.10 H new ATOM 0 HH22 ARG A 52 6.305 9.248 2.748 1.00 4.10 H new ATOM 345 N GLN A 53 6.368 1.937 0.860 1.00 0.18 N ATOM 346 CA GLN A 53 7.338 1.364 1.779 1.00 0.24 C ATOM 347 C GLN A 53 8.058 0.188 1.137 1.00 0.29 C ATOM 348 O GLN A 53 9.230 -0.073 1.414 1.00 0.40 O ATOM 349 CB GLN A 53 6.633 0.900 3.040 1.00 0.33 C ATOM 350 CG GLN A 53 5.745 1.958 3.659 1.00 0.81 C ATOM 351 CD GLN A 53 6.489 3.223 4.037 1.00 1.20 C ATOM 352 OE1 GLN A 53 7.674 3.194 4.364 1.00 1.70 O ATOM 353 NE2 GLN A 53 5.802 4.351 3.975 1.00 1.91 N ATOM 0 H GLN A 53 5.405 1.897 1.194 1.00 0.18 H new ATOM 0 HA GLN A 53 8.073 2.129 2.028 1.00 0.24 H new ATOM 0 HB2 GLN A 53 6.031 0.022 2.808 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.380 0.590 3.771 1.00 0.33 H new ATOM 0 HG2 GLN A 53 4.949 2.209 2.958 1.00 0.81 H new ATOM 0 HG3 GLN A 53 5.268 1.546 4.548 1.00 0.81 H new ATOM 0 HE21 GLN A 53 4.820 4.336 3.699 1.00 1.91 H new ATOM 0 HE22 GLN A 53 6.254 5.237 4.203 1.00 1.91 H new ATOM 362 N HIS A 54 7.339 -0.510 0.269 1.00 0.29 N ATOM 363 CA HIS A 54 7.872 -1.673 -0.426 1.00 0.40 C ATOM 364 C HIS A 54 8.668 -1.239 -1.649 1.00 0.49 C ATOM 365 O HIS A 54 9.483 -1.993 -2.173 1.00 0.63 O ATOM 366 CB HIS A 54 6.738 -2.600 -0.874 1.00 0.42 C ATOM 367 CG HIS A 54 5.855 -3.089 0.236 1.00 0.39 C ATOM 368 ND1 HIS A 54 6.002 -4.314 0.845 1.00 0.43 N ATOM 369 CD2 HIS A 54 4.773 -2.508 0.817 1.00 0.36 C ATOM 370 CE1 HIS A 54 5.025 -4.441 1.756 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.253 -3.372 1.772 1.00 0.37 N ATOM 0 H HIS A 54 6.373 -0.287 0.027 1.00 0.29 H new ATOM 0 HA HIS A 54 8.524 -2.208 0.265 1.00 0.40 H new ATOM 0 HB2 HIS A 54 6.123 -2.074 -1.604 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.170 -3.462 -1.383 1.00 0.42 H new ATOM 0 HD1 HIS A 54 6.725 -5.003 0.640 1.00 0.43 H new ATOM 0 HD2 HIS A 54 4.380 -1.531 0.575 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.889 -5.304 2.391 1.00 0.41 H new ATOM 379 N THR A 55 8.425 -0.013 -2.090 1.00 0.52 N ATOM 380 CA THR A 55 9.043 0.503 -3.299 1.00 0.70 C ATOM 381 C THR A 55 10.538 0.753 -3.095 1.00 0.93 C ATOM 382 O THR A 55 11.349 0.483 -3.983 1.00 1.29 O ATOM 383 CB THR A 55 8.340 1.798 -3.753 1.00 0.88 C ATOM 384 OG1 THR A 55 6.954 1.525 -4.002 1.00 1.18 O ATOM 385 CG2 THR A 55 8.984 2.367 -5.009 1.00 1.63 C ATOM 0 H THR A 55 7.800 0.645 -1.624 1.00 0.52 H new ATOM 0 HA THR A 55 8.931 -0.250 -4.079 1.00 0.70 H new ATOM 0 HB THR A 55 8.438 2.538 -2.959 1.00 0.88 H new ATOM 0 HG1 THR A 55 6.505 2.347 -4.289 1.00 1.18 H new ATOM 0 HG21 THR A 55 8.465 3.279 -5.303 1.00 1.63 H new ATOM 0 HG22 THR A 55 10.032 2.593 -4.810 1.00 1.63 H new ATOM 0 HG23 THR A 55 8.917 1.636 -5.815 1.00 1.63 H new ATOM 393 N GLY A 56 10.894 1.248 -1.922 1.00 1.02 N ATOM 394 CA GLY A 56 12.284 1.501 -1.618 1.00 1.44 C ATOM 395 C GLY A 56 12.449 2.707 -0.728 1.00 1.76 C ATOM 396 O GLY A 56 11.463 3.273 -0.256 1.00 2.33 O ATOM 0 H GLY A 56 10.242 1.480 -1.172 1.00 1.02 H new ATOM 0 HA2 GLY A 56 12.715 0.627 -1.130 1.00 1.44 H new ATOM 0 HA3 GLY A 56 12.837 1.654 -2.545 1.00 1.44 H new ATOM 400 N GLU A 57 13.692 3.098 -0.504 1.00 2.20 N ATOM 401 CA GLU A 57 13.994 4.234 0.349 1.00 2.95 C ATOM 402 C GLU A 57 14.252 5.483 -0.480 1.00 3.88 C ATOM 403 O GLU A 57 14.304 5.428 -1.709 1.00 4.16 O ATOM 404 CB GLU A 57 15.206 3.920 1.227 1.00 3.08 C ATOM 405 CG GLU A 57 14.916 2.900 2.314 1.00 3.47 C ATOM 406 CD GLU A 57 13.893 3.397 3.315 1.00 3.95 C ATOM 407 OE1 GLU A 57 12.680 3.292 3.040 1.00 4.20 O ATOM 408 OE2 GLU A 57 14.295 3.890 4.387 1.00 4.44 O ATOM 0 H GLU A 57 14.512 2.642 -0.904 1.00 2.20 H new ATOM 0 HA GLU A 57 13.131 4.424 0.987 1.00 2.95 H new ATOM 0 HB2 GLU A 57 16.015 3.549 0.598 1.00 3.08 H new ATOM 0 HB3 GLU A 57 15.559 4.842 1.689 1.00 3.08 H new ATOM 0 HG2 GLU A 57 14.555 1.979 1.857 1.00 3.47 H new ATOM 0 HG3 GLU A 57 15.842 2.656 2.835 1.00 3.47 H new ATOM 415 N LYS A 58 14.401 6.605 0.205 1.00 4.76 N ATOM 416 CA LYS A 58 14.648 7.876 -0.447 1.00 5.91 C ATOM 417 C LYS A 58 16.145 8.085 -0.638 1.00 6.41 C ATOM 418 O LYS A 58 16.830 8.431 0.352 1.00 6.49 O ATOM 419 CB LYS A 58 14.068 9.013 0.392 1.00 6.82 C ATOM 420 CG LYS A 58 14.170 10.375 -0.272 1.00 7.15 C ATOM 421 CD LYS A 58 13.838 11.488 0.706 1.00 8.13 C ATOM 422 CE LYS A 58 14.878 11.586 1.809 1.00 8.58 C ATOM 423 NZ LYS A 58 14.509 12.603 2.826 1.00 8.74 N ATOM 0 H LYS A 58 14.354 6.658 1.223 1.00 4.76 H new ATOM 0 HA LYS A 58 14.164 7.871 -1.424 1.00 5.91 H new ATOM 0 HB2 LYS A 58 13.020 8.799 0.603 1.00 6.82 H new ATOM 0 HB3 LYS A 58 14.586 9.046 1.351 1.00 6.82 H new ATOM 0 HG2 LYS A 58 15.178 10.518 -0.662 1.00 7.15 H new ATOM 0 HG3 LYS A 58 13.490 10.420 -1.123 1.00 7.15 H new ATOM 0 HD2 LYS A 58 13.780 12.437 0.173 1.00 8.13 H new ATOM 0 HD3 LYS A 58 12.856 11.308 1.144 1.00 8.13 H new ATOM 0 HE2 LYS A 58 14.990 10.614 2.290 1.00 8.58 H new ATOM 0 HE3 LYS A 58 15.845 11.840 1.375 1.00 8.58 H new ATOM 0 HZ1 LYS A 58 15.243 12.640 3.562 1.00 8.74 H new ATOM 0 HZ2 LYS A 58 14.427 13.535 2.371 1.00 8.74 H new ATOM 0 HZ3 LYS A 58 13.598 12.347 3.258 1.00 8.74 H new TER 437 LYS A 58 HETATM 438 ZN ZN A 101 2.261 -3.487 2.057 1.00 0.30 ZN