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+ -168:sc= -0.025 (180deg=-0.205) USER MOD Single : A 32 CYS SG : rot 51:sc= 0.886 USER MOD Single : A 33 GLN : amide:sc= -2.73! K(o=-2.7!,f=-0.067) USER MOD Single : A 36 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 39 LYS NZ :NH3+ -122:sc= 0.251 (180deg=0) USER MOD Single : A 42 THR OG1 : rot 180:sc= 0 USER MOD Single : A 43 GLN : amide:sc= -0.94 K(o=-0.94,f=-0.036) USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD Single : A 46 SER OG : rot 6:sc= -1.43! USER MOD Single : A 53 GLN : amide:sc= -5.2! K(o=-5.2!,f=-0.92) USER MOD Single : A 55 THR OG1 : rot -170:sc= -0.773 USER MOD Single : A 58 LYS NZ :NH3+ 155:sc= -2.03! (180deg=-3.71!) USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 30 -12.935 1.548 -6.436 1.00 3.38 N ATOM 2 CA LYS A 30 -11.949 0.509 -6.807 1.00 2.96 C ATOM 3 C LYS A 30 -11.207 0.020 -5.568 1.00 2.48 C ATOM 4 O LYS A 30 -10.462 0.779 -4.945 1.00 2.40 O ATOM 5 CB LYS A 30 -10.947 1.063 -7.822 1.00 3.09 C ATOM 6 CG LYS A 30 -11.596 1.622 -9.076 1.00 3.28 C ATOM 7 CD LYS A 30 -10.557 2.054 -10.098 1.00 3.55 C ATOM 8 CE LYS A 30 -11.203 2.647 -11.341 1.00 4.06 C ATOM 9 NZ LYS A 30 -12.120 1.688 -12.007 1.00 4.57 N ATOM 0 HA LYS A 30 -12.484 -0.328 -7.257 1.00 2.96 H new ATOM 0 HB2 LYS A 30 -10.358 1.848 -7.347 1.00 3.09 H new ATOM 0 HB3 LYS A 30 -10.253 0.271 -8.104 1.00 3.09 H new ATOM 0 HG2 LYS A 30 -12.248 0.868 -9.516 1.00 3.28 H new ATOM 0 HG3 LYS A 30 -12.224 2.473 -8.813 1.00 3.28 H new ATOM 0 HD2 LYS A 30 -9.889 2.789 -9.649 1.00 3.55 H new ATOM 0 HD3 LYS A 30 -9.945 1.197 -10.379 1.00 3.55 H new ATOM 0 HE2 LYS A 30 -11.756 3.546 -11.068 1.00 4.06 H new ATOM 0 HE3 LYS A 30 -10.426 2.951 -12.042 1.00 4.06 H new ATOM 0 HZ1 LYS A 30 -12.378 2.050 -12.947 1.00 4.57 H new ATOM 0 HZ2 LYS A 30 -11.646 0.768 -12.109 1.00 4.57 H new ATOM 0 HZ3 LYS A 30 -12.979 1.573 -11.432 1.00 4.57 H new ATOM 23 N PRO A 31 -11.403 -1.254 -5.193 1.00 2.31 N ATOM 24 CA PRO A 31 -10.745 -1.845 -4.021 1.00 1.94 C ATOM 25 C PRO A 31 -9.230 -1.924 -4.190 1.00 1.54 C ATOM 26 O PRO A 31 -8.726 -2.559 -5.124 1.00 1.63 O ATOM 27 CB PRO A 31 -11.351 -3.251 -3.933 1.00 2.13 C ATOM 28 CG PRO A 31 -11.856 -3.543 -5.307 1.00 2.69 C ATOM 29 CD PRO A 31 -12.280 -2.221 -5.880 1.00 2.66 C ATOM 0 HA PRO A 31 -10.902 -1.248 -3.123 1.00 1.94 H new ATOM 0 HB2 PRO A 31 -10.605 -3.983 -3.623 1.00 2.13 H new ATOM 0 HB3 PRO A 31 -12.157 -3.288 -3.200 1.00 2.13 H new ATOM 0 HG2 PRO A 31 -11.080 -4.003 -5.919 1.00 2.69 H new ATOM 0 HG3 PRO A 31 -12.692 -4.241 -5.275 1.00 2.69 H new ATOM 0 HD2 PRO A 31 -12.144 -2.189 -6.961 1.00 2.66 H new ATOM 0 HD3 PRO A 31 -13.333 -2.018 -5.685 1.00 2.66 H new ATOM 37 N CYS A 32 -8.509 -1.279 -3.289 1.00 1.28 N ATOM 38 CA CYS A 32 -7.061 -1.224 -3.375 1.00 1.03 C ATOM 39 C CYS A 32 -6.406 -1.921 -2.185 1.00 0.73 C ATOM 40 O CYS A 32 -6.737 -1.653 -1.028 1.00 0.77 O ATOM 41 CB CYS A 32 -6.601 0.231 -3.452 1.00 1.23 C ATOM 42 SG CYS A 32 -7.303 1.153 -4.841 1.00 2.13 S ATOM 0 H CYS A 32 -8.904 -0.786 -2.488 1.00 1.28 H new ATOM 0 HA CYS A 32 -6.754 -1.749 -4.279 1.00 1.03 H new ATOM 0 HB2 CYS A 32 -6.868 0.735 -2.523 1.00 1.23 H new ATOM 0 HB3 CYS A 32 -5.514 0.254 -3.527 1.00 1.23 H new ATOM 0 HG CYS A 32 -8.594 1.002 -4.854 1.00 2.13 H new ATOM 48 N GLN A 33 -5.480 -2.822 -2.484 1.00 0.59 N ATOM 49 CA GLN A 33 -4.717 -3.511 -1.456 1.00 0.41 C ATOM 50 C GLN A 33 -3.232 -3.357 -1.742 1.00 0.31 C ATOM 51 O GLN A 33 -2.834 -3.152 -2.888 1.00 0.38 O ATOM 52 CB GLN A 33 -5.084 -5.002 -1.384 1.00 0.55 C ATOM 53 CG GLN A 33 -4.768 -5.786 -2.648 1.00 0.81 C ATOM 54 CD GLN A 33 -5.964 -5.987 -3.567 1.00 1.41 C ATOM 55 OE1 GLN A 33 -6.024 -6.968 -4.309 1.00 2.06 O ATOM 56 NE2 GLN A 33 -6.940 -5.093 -3.502 1.00 2.12 N ATOM 0 H GLN A 33 -5.239 -3.093 -3.437 1.00 0.59 H new ATOM 0 HA GLN A 33 -4.959 -3.063 -0.492 1.00 0.41 H new ATOM 0 HB2 GLN A 33 -4.552 -5.455 -0.547 1.00 0.55 H new ATOM 0 HB3 GLN A 33 -6.149 -5.092 -1.171 1.00 0.55 H new ATOM 0 HG2 GLN A 33 -3.983 -5.267 -3.198 1.00 0.81 H new ATOM 0 HG3 GLN A 33 -4.370 -6.761 -2.368 1.00 0.81 H new ATOM 0 HE21 GLN A 33 -6.857 -4.292 -2.876 1.00 2.12 H new ATOM 0 HE22 GLN A 33 -7.774 -5.206 -4.078 1.00 2.12 H new ATOM 65 N CYS A 34 -2.422 -3.435 -0.696 1.00 0.22 N ATOM 66 CA CYS A 34 -0.977 -3.361 -0.827 1.00 0.19 C ATOM 67 C CYS A 34 -0.489 -4.545 -1.643 1.00 0.20 C ATOM 68 O CYS A 34 -0.270 -5.616 -1.093 1.00 0.21 O ATOM 69 CB CYS A 34 -0.330 -3.405 0.557 1.00 0.18 C ATOM 70 SG CYS A 34 1.436 -3.020 0.601 1.00 0.30 S ATOM 0 H CYS A 34 -2.748 -3.551 0.264 1.00 0.22 H new ATOM 0 HA CYS A 34 -0.706 -2.429 -1.324 1.00 0.19 H new ATOM 0 HB2 CYS A 34 -0.854 -2.704 1.207 1.00 0.18 H new ATOM 0 HB3 CYS A 34 -0.478 -4.400 0.977 1.00 0.18 H new ATOM 75 N VAL A 35 -0.328 -4.346 -2.944 1.00 0.28 N ATOM 76 CA VAL A 35 0.072 -5.414 -3.862 1.00 0.33 C ATOM 77 C VAL A 35 1.291 -6.186 -3.346 1.00 0.28 C ATOM 78 O VAL A 35 1.431 -7.385 -3.589 1.00 0.37 O ATOM 79 CB VAL A 35 0.390 -4.835 -5.257 1.00 0.48 C ATOM 80 CG1 VAL A 35 0.720 -5.935 -6.250 1.00 1.36 C ATOM 81 CG2 VAL A 35 -0.771 -3.994 -5.765 1.00 1.55 C ATOM 0 H VAL A 35 -0.470 -3.443 -3.396 1.00 0.28 H new ATOM 0 HA VAL A 35 -0.767 -6.106 -3.931 1.00 0.33 H new ATOM 0 HB VAL A 35 1.268 -4.197 -5.159 1.00 0.48 H new ATOM 0 HG11 VAL A 35 0.939 -5.494 -7.222 1.00 1.36 H new ATOM 0 HG12 VAL A 35 1.589 -6.492 -5.900 1.00 1.36 H new ATOM 0 HG13 VAL A 35 -0.131 -6.610 -6.341 1.00 1.36 H new ATOM 0 HG21 VAL A 35 -0.528 -3.595 -6.750 1.00 1.55 H new ATOM 0 HG22 VAL A 35 -1.665 -4.613 -5.835 1.00 1.55 H new ATOM 0 HG23 VAL A 35 -0.953 -3.171 -5.074 1.00 1.55 H new ATOM 91 N MET A 36 2.144 -5.498 -2.602 1.00 0.24 N ATOM 92 CA MET A 36 3.382 -6.087 -2.119 1.00 0.27 C ATOM 93 C MET A 36 3.166 -7.083 -0.976 1.00 0.24 C ATOM 94 O MET A 36 3.821 -8.121 -0.941 1.00 0.34 O ATOM 95 CB MET A 36 4.347 -4.992 -1.682 1.00 0.34 C ATOM 96 CG MET A 36 4.909 -4.180 -2.837 1.00 0.86 C ATOM 97 SD MET A 36 5.932 -5.170 -3.942 1.00 1.19 S ATOM 98 CE MET A 36 6.450 -3.930 -5.126 1.00 2.01 C ATOM 0 H MET A 36 2.000 -4.529 -2.319 1.00 0.24 H new ATOM 0 HA MET A 36 3.808 -6.649 -2.950 1.00 0.27 H new ATOM 0 HB2 MET A 36 3.834 -4.321 -0.993 1.00 0.34 H new ATOM 0 HB3 MET A 36 5.172 -5.445 -1.132 1.00 0.34 H new ATOM 0 HG2 MET A 36 4.087 -3.742 -3.403 1.00 0.86 H new ATOM 0 HG3 MET A 36 5.500 -3.354 -2.442 1.00 0.86 H new ATOM 0 HE1 MET A 36 7.092 -4.390 -5.877 1.00 2.01 H new ATOM 0 HE2 MET A 36 5.573 -3.501 -5.611 1.00 2.01 H new ATOM 0 HE3 MET A 36 7.001 -3.143 -4.611 1.00 2.01 H new ATOM 108 N CYS A 37 2.270 -6.788 -0.032 1.00 0.16 N ATOM 109 CA CYS A 37 2.103 -7.695 1.108 1.00 0.17 C ATOM 110 C CYS A 37 0.671 -8.238 1.214 1.00 0.18 C ATOM 111 O CYS A 37 0.393 -9.112 2.033 1.00 0.36 O ATOM 112 CB CYS A 37 2.539 -7.015 2.413 1.00 0.21 C ATOM 113 SG CYS A 37 1.411 -5.748 3.023 1.00 0.23 S ATOM 0 H CYS A 37 1.670 -5.963 -0.029 1.00 0.16 H new ATOM 0 HA CYS A 37 2.752 -8.554 0.936 1.00 0.17 H new ATOM 0 HB2 CYS A 37 2.655 -7.778 3.182 1.00 0.21 H new ATOM 0 HB3 CYS A 37 3.520 -6.565 2.261 1.00 0.21 H new ATOM 118 N GLY A 38 -0.229 -7.719 0.385 1.00 0.14 N ATOM 119 CA GLY A 38 -1.588 -8.240 0.319 1.00 0.22 C ATOM 120 C GLY A 38 -2.556 -7.575 1.283 1.00 0.27 C ATOM 121 O GLY A 38 -3.757 -7.845 1.238 1.00 0.42 O ATOM 0 H GLY A 38 -0.042 -6.941 -0.248 1.00 0.14 H new ATOM 0 HA2 GLY A 38 -1.963 -8.118 -0.697 1.00 0.22 H new ATOM 0 HA3 GLY A 38 -1.566 -9.310 0.524 1.00 0.22 H new ATOM 125 N LYS A 39 -2.054 -6.703 2.146 1.00 0.25 N ATOM 126 CA LYS A 39 -2.899 -6.068 3.153 1.00 0.33 C ATOM 127 C LYS A 39 -3.584 -4.840 2.573 1.00 0.21 C ATOM 128 O LYS A 39 -2.962 -4.042 1.876 1.00 0.25 O ATOM 129 CB LYS A 39 -2.085 -5.699 4.400 1.00 0.53 C ATOM 130 CG LYS A 39 -1.846 -6.872 5.344 1.00 1.04 C ATOM 131 CD LYS A 39 -1.057 -7.985 4.677 1.00 1.29 C ATOM 132 CE LYS A 39 -0.949 -9.209 5.564 1.00 1.88 C ATOM 133 NZ LYS A 39 -0.231 -10.318 4.882 1.00 2.21 N ATOM 0 H LYS A 39 -1.075 -6.419 2.171 1.00 0.25 H new ATOM 0 HA LYS A 39 -3.666 -6.781 3.454 1.00 0.33 H new ATOM 0 HB2 LYS A 39 -1.123 -5.293 4.088 1.00 0.53 H new ATOM 0 HB3 LYS A 39 -2.604 -4.908 4.941 1.00 0.53 H new ATOM 0 HG2 LYS A 39 -1.308 -6.524 6.226 1.00 1.04 H new ATOM 0 HG3 LYS A 39 -2.804 -7.262 5.688 1.00 1.04 H new ATOM 0 HD2 LYS A 39 -1.537 -8.258 3.738 1.00 1.29 H new ATOM 0 HD3 LYS A 39 -0.058 -7.625 4.431 1.00 1.29 H new ATOM 0 HE2 LYS A 39 -0.426 -8.947 6.484 1.00 1.88 H new ATOM 0 HE3 LYS A 39 -1.947 -9.542 5.849 1.00 1.88 H new ATOM 0 HZ1 LYS A 39 -0.845 -11.157 4.843 1.00 2.21 H new ATOM 0 HZ2 LYS A 39 0.019 -10.027 3.915 1.00 2.21 H new ATOM 0 HZ3 LYS A 39 0.635 -10.547 5.410 1.00 2.21 H new ATOM 147 N ALA A 40 -4.868 -4.697 2.857 1.00 0.25 N ATOM 148 CA ALA A 40 -5.660 -3.631 2.265 1.00 0.28 C ATOM 149 C ALA A 40 -6.157 -2.649 3.317 1.00 0.26 C ATOM 150 O ALA A 40 -6.294 -2.992 4.493 1.00 0.48 O ATOM 151 CB ALA A 40 -6.831 -4.223 1.501 1.00 0.49 C ATOM 0 H ALA A 40 -5.384 -5.305 3.493 1.00 0.25 H new ATOM 0 HA ALA A 40 -5.020 -3.078 1.577 1.00 0.28 H new ATOM 0 HB1 ALA A 40 -7.421 -3.420 1.060 1.00 0.49 H new ATOM 0 HB2 ALA A 40 -6.458 -4.875 0.711 1.00 0.49 H new ATOM 0 HB3 ALA A 40 -7.456 -4.800 2.183 1.00 0.49 H new ATOM 157 N PHE A 41 -6.422 -1.423 2.884 1.00 0.28 N ATOM 158 CA PHE A 41 -6.938 -0.390 3.767 1.00 0.34 C ATOM 159 C PHE A 41 -8.205 0.214 3.177 1.00 0.42 C ATOM 160 O PHE A 41 -8.581 -0.112 2.047 1.00 0.52 O ATOM 161 CB PHE A 41 -5.893 0.706 3.998 1.00 0.40 C ATOM 162 CG PHE A 41 -4.648 0.218 4.682 1.00 0.36 C ATOM 163 CD1 PHE A 41 -4.681 -0.178 6.010 1.00 0.54 C ATOM 164 CD2 PHE A 41 -3.445 0.154 3.999 1.00 0.32 C ATOM 165 CE1 PHE A 41 -3.537 -0.628 6.640 1.00 0.61 C ATOM 166 CE2 PHE A 41 -2.301 -0.295 4.626 1.00 0.36 C ATOM 167 CZ PHE A 41 -2.346 -0.686 5.947 1.00 0.48 C ATOM 0 H PHE A 41 -6.286 -1.120 1.919 1.00 0.28 H new ATOM 0 HA PHE A 41 -7.171 -0.847 4.728 1.00 0.34 H new ATOM 0 HB2 PHE A 41 -5.621 1.145 3.038 1.00 0.40 H new ATOM 0 HB3 PHE A 41 -6.339 1.500 4.597 1.00 0.40 H new ATOM 0 HD1 PHE A 41 -5.611 -0.134 6.558 1.00 0.54 H new ATOM 0 HD2 PHE A 41 -3.402 0.459 2.964 1.00 0.32 H new ATOM 0 HE1 PHE A 41 -3.575 -0.934 7.675 1.00 0.61 H new ATOM 0 HE2 PHE A 41 -1.369 -0.340 4.081 1.00 0.36 H new ATOM 0 HZ PHE A 41 -1.451 -1.037 6.438 1.00 0.48 H new ATOM 177 N THR A 42 -8.860 1.091 3.922 1.00 0.50 N ATOM 178 CA THR A 42 -10.099 1.697 3.453 1.00 0.60 C ATOM 179 C THR A 42 -9.816 2.829 2.461 1.00 0.49 C ATOM 180 O THR A 42 -10.590 3.065 1.531 1.00 0.57 O ATOM 181 CB THR A 42 -10.959 2.225 4.631 1.00 0.79 C ATOM 182 OG1 THR A 42 -12.259 2.611 4.167 1.00 1.26 O ATOM 183 CG2 THR A 42 -10.299 3.417 5.312 1.00 1.72 C ATOM 0 H THR A 42 -8.558 1.398 4.847 1.00 0.50 H new ATOM 0 HA THR A 42 -10.664 0.917 2.943 1.00 0.60 H new ATOM 0 HB THR A 42 -11.051 1.415 5.355 1.00 0.79 H new ATOM 0 HG1 THR A 42 -12.791 2.941 4.921 1.00 1.26 H new ATOM 0 HG21 THR A 42 -10.928 3.762 6.133 1.00 1.72 H new ATOM 0 HG22 THR A 42 -9.325 3.120 5.701 1.00 1.72 H new ATOM 0 HG23 THR A 42 -10.171 4.223 4.590 1.00 1.72 H new ATOM 191 N GLN A 43 -8.691 3.509 2.641 1.00 0.40 N ATOM 192 CA GLN A 43 -8.353 4.646 1.805 1.00 0.35 C ATOM 193 C GLN A 43 -7.253 4.284 0.813 1.00 0.27 C ATOM 194 O GLN A 43 -6.167 3.838 1.189 1.00 0.22 O ATOM 195 CB GLN A 43 -7.928 5.830 2.676 1.00 0.42 C ATOM 196 CG GLN A 43 -7.567 7.071 1.882 1.00 1.19 C ATOM 197 CD GLN A 43 -8.718 7.586 1.035 1.00 1.72 C ATOM 198 OE1 GLN A 43 -8.507 8.135 -0.042 1.00 2.23 O ATOM 199 NE2 GLN A 43 -9.943 7.421 1.520 1.00 2.49 N ATOM 0 H GLN A 43 -8.000 3.291 3.359 1.00 0.40 H new ATOM 0 HA GLN A 43 -9.237 4.931 1.234 1.00 0.35 H new ATOM 0 HB2 GLN A 43 -8.737 6.072 3.365 1.00 0.42 H new ATOM 0 HB3 GLN A 43 -7.071 5.535 3.282 1.00 0.42 H new ATOM 0 HG2 GLN A 43 -7.248 7.855 2.568 1.00 1.19 H new ATOM 0 HG3 GLN A 43 -6.718 6.849 1.236 1.00 1.19 H new ATOM 0 HE21 GLN A 43 -10.077 6.959 2.420 1.00 2.49 H new ATOM 0 HE22 GLN A 43 -10.750 7.756 0.993 1.00 2.49 H new ATOM 208 N ALA A 44 -7.558 4.493 -0.460 1.00 0.33 N ATOM 209 CA ALA A 44 -6.656 4.156 -1.552 1.00 0.33 C ATOM 210 C ALA A 44 -5.316 4.859 -1.425 1.00 0.22 C ATOM 211 O ALA A 44 -4.281 4.271 -1.706 1.00 0.21 O ATOM 212 CB ALA A 44 -7.303 4.501 -2.881 1.00 0.50 C ATOM 0 H ALA A 44 -8.441 4.902 -0.765 1.00 0.33 H new ATOM 0 HA ALA A 44 -6.466 3.084 -1.503 1.00 0.33 H new ATOM 0 HB1 ALA A 44 -6.623 4.246 -3.694 1.00 0.50 H new ATOM 0 HB2 ALA A 44 -8.229 3.937 -2.992 1.00 0.50 H new ATOM 0 HB3 ALA A 44 -7.523 5.568 -2.913 1.00 0.50 H new ATOM 218 N SER A 45 -5.326 6.106 -0.991 1.00 0.25 N ATOM 219 CA SER A 45 -4.102 6.884 -0.974 1.00 0.26 C ATOM 220 C SER A 45 -3.202 6.526 0.208 1.00 0.22 C ATOM 221 O SER A 45 -1.975 6.561 0.083 1.00 0.28 O ATOM 222 CB SER A 45 -4.426 8.378 -0.981 1.00 0.43 C ATOM 223 OG SER A 45 -5.247 8.713 -2.090 1.00 1.29 O ATOM 0 H SER A 45 -6.154 6.595 -0.651 1.00 0.25 H new ATOM 0 HA SER A 45 -3.545 6.637 -1.878 1.00 0.26 H new ATOM 0 HB2 SER A 45 -4.932 8.649 -0.054 1.00 0.43 H new ATOM 0 HB3 SER A 45 -3.502 8.955 -1.020 1.00 0.43 H new ATOM 0 HG SER A 45 -5.443 9.673 -2.074 1.00 1.29 H new ATOM 229 N SER A 46 -3.789 6.174 1.344 1.00 0.23 N ATOM 230 CA SER A 46 -2.993 5.713 2.470 1.00 0.29 C ATOM 231 C SER A 46 -2.374 4.371 2.110 1.00 0.24 C ATOM 232 O SER A 46 -1.246 4.058 2.494 1.00 0.33 O ATOM 233 CB SER A 46 -3.851 5.609 3.731 1.00 0.37 C ATOM 234 OG SER A 46 -5.074 4.954 3.456 1.00 1.13 O ATOM 0 H SER A 46 -4.795 6.198 1.508 1.00 0.23 H new ATOM 0 HA SER A 46 -2.199 6.429 2.681 1.00 0.29 H new ATOM 0 HB2 SER A 46 -3.307 5.063 4.502 1.00 0.37 H new ATOM 0 HB3 SER A 46 -4.048 6.606 4.125 1.00 0.37 H new ATOM 0 HG SER A 46 -5.068 4.625 2.533 1.00 1.13 H new ATOM 240 N LEU A 47 -3.131 3.604 1.333 1.00 0.16 N ATOM 241 CA LEU A 47 -2.663 2.349 0.767 1.00 0.23 C ATOM 242 C LEU A 47 -1.407 2.591 -0.062 1.00 0.21 C ATOM 243 O LEU A 47 -0.370 1.975 0.175 1.00 0.20 O ATOM 244 CB LEU A 47 -3.772 1.763 -0.117 1.00 0.30 C ATOM 245 CG LEU A 47 -3.643 0.279 -0.511 1.00 0.50 C ATOM 246 CD1 LEU A 47 -2.419 0.014 -1.379 1.00 1.23 C ATOM 247 CD2 LEU A 47 -3.616 -0.600 0.730 1.00 0.94 C ATOM 0 H LEU A 47 -4.090 3.838 1.078 1.00 0.16 H new ATOM 0 HA LEU A 47 -2.422 1.649 1.567 1.00 0.23 H new ATOM 0 HB2 LEU A 47 -4.722 1.895 0.400 1.00 0.30 H new ATOM 0 HB3 LEU A 47 -3.823 2.353 -1.032 1.00 0.30 H new ATOM 0 HG LEU A 47 -4.520 0.028 -1.108 1.00 0.50 H new ATOM 0 HD11 LEU A 47 -2.373 -1.046 -1.630 1.00 1.23 H new ATOM 0 HD12 LEU A 47 -2.489 0.601 -2.295 1.00 1.23 H new ATOM 0 HD13 LEU A 47 -1.518 0.297 -0.834 1.00 1.23 H new ATOM 0 HD21 LEU A 47 -3.525 -1.645 0.434 1.00 0.94 H new ATOM 0 HD22 LEU A 47 -2.765 -0.324 1.353 1.00 0.94 H new ATOM 0 HD23 LEU A 47 -4.539 -0.462 1.294 1.00 0.94 H new ATOM 259 N ILE A 48 -1.524 3.482 -1.037 1.00 0.24 N ATOM 260 CA ILE A 48 -0.417 3.804 -1.933 1.00 0.26 C ATOM 261 C ILE A 48 0.812 4.245 -1.152 1.00 0.24 C ATOM 262 O ILE A 48 1.936 3.861 -1.475 1.00 0.24 O ATOM 263 CB ILE A 48 -0.811 4.911 -2.926 1.00 0.32 C ATOM 264 CG1 ILE A 48 -2.090 4.509 -3.662 1.00 0.35 C ATOM 265 CG2 ILE A 48 0.316 5.160 -3.919 1.00 0.39 C ATOM 266 CD1 ILE A 48 -2.814 5.658 -4.327 1.00 0.89 C ATOM 0 H ILE A 48 -2.381 4.000 -1.230 1.00 0.24 H new ATOM 0 HA ILE A 48 -0.179 2.896 -2.487 1.00 0.26 H new ATOM 0 HB ILE A 48 -0.991 5.834 -2.376 1.00 0.32 H new ATOM 0 HG12 ILE A 48 -1.841 3.765 -4.419 1.00 0.35 H new ATOM 0 HG13 ILE A 48 -2.767 4.030 -2.955 1.00 0.35 H new ATOM 0 HG21 ILE A 48 0.021 5.946 -4.614 1.00 0.39 H new ATOM 0 HG22 ILE A 48 1.213 5.469 -3.382 1.00 0.39 H new ATOM 0 HG23 ILE A 48 0.522 4.244 -4.473 1.00 0.39 H new ATOM 0 HD11 ILE A 48 -3.709 5.285 -4.825 1.00 0.89 H new ATOM 0 HD12 ILE A 48 -3.098 6.394 -3.574 1.00 0.89 H new ATOM 0 HD13 ILE A 48 -2.158 6.125 -5.061 1.00 0.89 H new ATOM 278 N ALA A 49 0.599 5.048 -0.119 1.00 0.26 N ATOM 279 CA ALA A 49 1.697 5.498 0.718 1.00 0.29 C ATOM 280 C ALA A 49 2.376 4.297 1.370 1.00 0.23 C ATOM 281 O ALA A 49 3.603 4.168 1.366 1.00 0.24 O ATOM 282 CB ALA A 49 1.200 6.474 1.775 1.00 0.36 C ATOM 0 H ALA A 49 -0.318 5.398 0.157 1.00 0.26 H new ATOM 0 HA ALA A 49 2.425 6.018 0.095 1.00 0.29 H new ATOM 0 HB1 ALA A 49 2.037 6.800 2.392 1.00 0.36 H new ATOM 0 HB2 ALA A 49 0.750 7.339 1.288 1.00 0.36 H new ATOM 0 HB3 ALA A 49 0.456 5.983 2.403 1.00 0.36 H new ATOM 288 N HIS A 50 1.546 3.406 1.895 1.00 0.20 N ATOM 289 CA HIS A 50 2.000 2.188 2.548 1.00 0.17 C ATOM 290 C HIS A 50 2.708 1.253 1.560 1.00 0.13 C ATOM 291 O HIS A 50 3.738 0.664 1.883 1.00 0.15 O ATOM 292 CB HIS A 50 0.789 1.492 3.190 1.00 0.19 C ATOM 293 CG HIS A 50 1.043 0.095 3.669 1.00 0.23 C ATOM 294 ND1 HIS A 50 1.284 -0.245 4.981 1.00 0.34 N ATOM 295 CD2 HIS A 50 1.069 -1.064 2.969 1.00 0.25 C ATOM 296 CE1 HIS A 50 1.446 -1.570 5.038 1.00 0.37 C ATOM 297 NE2 HIS A 50 1.326 -2.120 3.836 1.00 0.32 N ATOM 0 H HIS A 50 0.531 3.510 1.879 1.00 0.20 H new ATOM 0 HA HIS A 50 2.727 2.445 3.318 1.00 0.17 H new ATOM 0 HB2 HIS A 50 0.448 2.093 4.033 1.00 0.19 H new ATOM 0 HB3 HIS A 50 -0.025 1.469 2.465 1.00 0.19 H new ATOM 0 HD1 HIS A 50 1.331 0.400 5.770 1.00 0.34 H new ATOM 0 HD2 HIS A 50 0.914 -1.154 1.904 1.00 0.25 H new ATOM 0 HE1 HIS A 50 1.648 -2.122 5.944 1.00 0.37 H new ATOM 305 N VAL A 51 2.151 1.106 0.365 1.00 0.13 N ATOM 306 CA VAL A 51 2.721 0.197 -0.623 1.00 0.14 C ATOM 307 C VAL A 51 4.055 0.734 -1.143 1.00 0.15 C ATOM 308 O VAL A 51 4.944 -0.035 -1.518 1.00 0.17 O ATOM 309 CB VAL A 51 1.748 -0.076 -1.800 1.00 0.18 C ATOM 310 CG1 VAL A 51 1.681 1.093 -2.766 1.00 0.20 C ATOM 311 CG2 VAL A 51 2.129 -1.359 -2.528 1.00 0.20 C ATOM 0 H VAL A 51 1.313 1.599 0.057 1.00 0.13 H new ATOM 0 HA VAL A 51 2.895 -0.755 -0.121 1.00 0.14 H new ATOM 0 HB VAL A 51 0.752 -0.200 -1.375 1.00 0.18 H new ATOM 0 HG11 VAL A 51 0.988 0.858 -3.574 1.00 0.20 H new ATOM 0 HG12 VAL A 51 1.335 1.982 -2.238 1.00 0.20 H new ATOM 0 HG13 VAL A 51 2.672 1.280 -3.180 1.00 0.20 H new ATOM 0 HG21 VAL A 51 1.434 -1.531 -3.350 1.00 0.20 H new ATOM 0 HG22 VAL A 51 3.141 -1.267 -2.922 1.00 0.20 H new ATOM 0 HG23 VAL A 51 2.085 -2.198 -1.834 1.00 0.20 H new ATOM 321 N ARG A 52 4.199 2.056 -1.135 1.00 0.16 N ATOM 322 CA ARG A 52 5.433 2.691 -1.581 1.00 0.20 C ATOM 323 C ARG A 52 6.568 2.397 -0.604 1.00 0.18 C ATOM 324 O ARG A 52 7.744 2.437 -0.969 1.00 0.24 O ATOM 325 CB ARG A 52 5.231 4.202 -1.748 1.00 0.29 C ATOM 326 CG ARG A 52 6.470 4.938 -2.246 1.00 0.63 C ATOM 327 CD ARG A 52 6.110 6.266 -2.894 1.00 1.32 C ATOM 328 NE ARG A 52 5.310 6.071 -4.104 1.00 2.19 N ATOM 329 CZ ARG A 52 4.851 7.062 -4.870 1.00 3.12 C ATOM 330 NH1 ARG A 52 5.125 8.326 -4.571 1.00 3.46 N ATOM 331 NH2 ARG A 52 4.122 6.784 -5.943 1.00 4.10 N ATOM 0 H ARG A 52 3.477 2.707 -0.825 1.00 0.16 H new ATOM 0 HA ARG A 52 5.705 2.277 -2.552 1.00 0.20 H new ATOM 0 HB2 ARG A 52 4.412 4.374 -2.447 1.00 0.29 H new ATOM 0 HB3 ARG A 52 4.928 4.626 -0.791 1.00 0.29 H new ATOM 0 HG2 ARG A 52 7.150 5.112 -1.412 1.00 0.63 H new ATOM 0 HG3 ARG A 52 7.000 4.314 -2.965 1.00 0.63 H new ATOM 0 HD2 ARG A 52 5.555 6.880 -2.185 1.00 1.32 H new ATOM 0 HD3 ARG A 52 7.021 6.810 -3.142 1.00 1.32 H new ATOM 0 HE ARG A 52 5.089 5.114 -4.380 1.00 2.19 H new ATOM 0 HH11 ARG A 52 5.690 8.545 -3.751 1.00 3.46 H new ATOM 0 HH12 ARG A 52 4.770 9.078 -5.162 1.00 3.46 H new ATOM 0 HH21 ARG A 52 3.914 5.814 -6.181 1.00 4.10 H new ATOM 0 HH22 ARG A 52 3.770 7.540 -6.530 1.00 4.10 H new ATOM 345 N GLN A 53 6.209 2.073 0.631 1.00 0.18 N ATOM 346 CA GLN A 53 7.182 1.682 1.633 1.00 0.24 C ATOM 347 C GLN A 53 7.884 0.391 1.228 1.00 0.29 C ATOM 348 O GLN A 53 9.073 0.213 1.481 1.00 0.40 O ATOM 349 CB GLN A 53 6.497 1.509 2.977 1.00 0.33 C ATOM 350 CG GLN A 53 5.894 2.795 3.518 1.00 0.81 C ATOM 351 CD GLN A 53 6.923 3.768 4.080 1.00 1.20 C ATOM 352 OE1 GLN A 53 6.624 4.536 4.993 1.00 1.70 O ATOM 353 NE2 GLN A 53 8.132 3.760 3.542 1.00 1.91 N ATOM 0 H GLN A 53 5.244 2.075 0.961 1.00 0.18 H new ATOM 0 HA GLN A 53 7.933 2.467 1.714 1.00 0.24 H new ATOM 0 HB2 GLN A 53 5.711 0.760 2.882 1.00 0.33 H new ATOM 0 HB3 GLN A 53 7.219 1.124 3.697 1.00 0.33 H new ATOM 0 HG2 GLN A 53 5.339 3.289 2.720 1.00 0.81 H new ATOM 0 HG3 GLN A 53 5.176 2.548 4.300 1.00 0.81 H new ATOM 0 HE21 GLN A 53 8.349 3.111 2.786 1.00 1.91 H new ATOM 0 HE22 GLN A 53 8.846 4.403 3.884 1.00 1.91 H new ATOM 362 N HIS A 54 7.141 -0.498 0.582 1.00 0.29 N ATOM 363 CA HIS A 54 7.705 -1.750 0.090 1.00 0.40 C ATOM 364 C HIS A 54 8.515 -1.496 -1.177 1.00 0.49 C ATOM 365 O HIS A 54 9.395 -2.280 -1.531 1.00 0.63 O ATOM 366 CB HIS A 54 6.610 -2.768 -0.227 1.00 0.42 C ATOM 367 CG HIS A 54 5.806 -3.251 0.943 1.00 0.39 C ATOM 368 ND1 HIS A 54 5.900 -4.525 1.454 1.00 0.43 N ATOM 369 CD2 HIS A 54 4.802 -2.650 1.622 1.00 0.36 C ATOM 370 CE1 HIS A 54 4.952 -4.661 2.395 1.00 0.41 C ATOM 371 NE2 HIS A 54 4.254 -3.551 2.533 1.00 0.37 N ATOM 0 H HIS A 54 6.147 -0.377 0.386 1.00 0.29 H new ATOM 0 HA HIS A 54 8.346 -2.152 0.875 1.00 0.40 H new ATOM 0 HB2 HIS A 54 5.929 -2.325 -0.953 1.00 0.42 H new ATOM 0 HB3 HIS A 54 7.071 -3.631 -0.707 1.00 0.42 H new ATOM 0 HD1 HIS A 54 6.570 -5.239 1.169 1.00 0.43 H new ATOM 0 HD2 HIS A 54 4.476 -1.630 1.480 1.00 0.36 H new ATOM 0 HE1 HIS A 54 4.783 -5.563 2.965 1.00 0.41 H new ATOM 379 N THR A 55 8.196 -0.401 -1.865 1.00 0.52 N ATOM 380 CA THR A 55 8.902 -0.029 -3.084 1.00 0.70 C ATOM 381 C THR A 55 10.351 0.325 -2.754 1.00 0.93 C ATOM 382 O THR A 55 11.246 0.213 -3.594 1.00 1.29 O ATOM 383 CB THR A 55 8.209 1.158 -3.787 1.00 0.88 C ATOM 384 OG1 THR A 55 6.811 0.872 -3.956 1.00 1.18 O ATOM 385 CG2 THR A 55 8.828 1.436 -5.148 1.00 1.63 C ATOM 0 H THR A 55 7.452 0.243 -1.596 1.00 0.52 H new ATOM 0 HA THR A 55 8.885 -0.879 -3.766 1.00 0.70 H new ATOM 0 HB THR A 55 8.340 2.040 -3.161 1.00 0.88 H new ATOM 0 HG1 THR A 55 6.407 1.549 -4.537 1.00 1.18 H new ATOM 0 HG21 THR A 55 8.316 2.277 -5.615 1.00 1.63 H new ATOM 0 HG22 THR A 55 9.884 1.676 -5.025 1.00 1.63 H new ATOM 0 HG23 THR A 55 8.728 0.554 -5.780 1.00 1.63 H new ATOM 393 N GLY A 56 10.572 0.742 -1.514 1.00 1.02 N ATOM 394 CA GLY A 56 11.915 0.958 -1.030 1.00 1.44 C ATOM 395 C GLY A 56 12.399 2.370 -1.251 1.00 1.76 C ATOM 396 O GLY A 56 11.814 3.326 -0.738 1.00 2.33 O ATOM 0 H GLY A 56 9.837 0.935 -0.833 1.00 1.02 H new ATOM 0 HA2 GLY A 56 11.953 0.729 0.035 1.00 1.44 H new ATOM 0 HA3 GLY A 56 12.592 0.265 -1.530 1.00 1.44 H new ATOM 400 N GLU A 57 13.463 2.499 -2.022 1.00 2.20 N ATOM 401 CA GLU A 57 14.105 3.784 -2.238 1.00 2.95 C ATOM 402 C GLU A 57 14.023 4.200 -3.702 1.00 3.88 C ATOM 403 O GLU A 57 14.106 3.364 -4.606 1.00 4.16 O ATOM 404 CB GLU A 57 15.556 3.713 -1.767 1.00 3.08 C ATOM 405 CG GLU A 57 16.292 2.484 -2.265 1.00 3.47 C ATOM 406 CD GLU A 57 17.594 2.251 -1.532 1.00 3.95 C ATOM 407 OE1 GLU A 57 17.548 1.838 -0.355 1.00 4.20 O ATOM 408 OE2 GLU A 57 18.670 2.473 -2.129 1.00 4.44 O ATOM 0 H GLU A 57 13.905 1.722 -2.514 1.00 2.20 H new ATOM 0 HA GLU A 57 13.581 4.543 -1.657 1.00 2.95 H new ATOM 0 HB2 GLU A 57 16.084 4.605 -2.105 1.00 3.08 H new ATOM 0 HB3 GLU A 57 15.577 3.723 -0.677 1.00 3.08 H new ATOM 0 HG2 GLU A 57 15.652 1.609 -2.149 1.00 3.47 H new ATOM 0 HG3 GLU A 57 16.493 2.592 -3.331 1.00 3.47 H new ATOM 415 N LYS A 58 13.835 5.492 -3.926 1.00 4.76 N ATOM 416 CA LYS A 58 13.708 6.030 -5.270 1.00 5.91 C ATOM 417 C LYS A 58 14.932 6.863 -5.620 1.00 6.41 C ATOM 418 O LYS A 58 14.916 8.081 -5.362 1.00 6.49 O ATOM 419 CB LYS A 58 12.441 6.881 -5.383 1.00 6.82 C ATOM 420 CG LYS A 58 11.160 6.105 -5.125 1.00 7.15 C ATOM 421 CD LYS A 58 9.943 7.015 -5.058 1.00 8.13 C ATOM 422 CE LYS A 58 9.817 7.721 -3.709 1.00 8.58 C ATOM 423 NZ LYS A 58 10.916 8.695 -3.456 1.00 8.74 N ATOM 0 H LYS A 58 13.767 6.191 -3.187 1.00 4.76 H new ATOM 0 HA LYS A 58 13.635 5.200 -5.973 1.00 5.91 H new ATOM 0 HB2 LYS A 58 12.504 7.707 -4.675 1.00 6.82 H new ATOM 0 HB3 LYS A 58 12.396 7.319 -6.380 1.00 6.82 H new ATOM 0 HG2 LYS A 58 11.018 5.368 -5.915 1.00 7.15 H new ATOM 0 HG3 LYS A 58 11.252 5.555 -4.189 1.00 7.15 H new ATOM 0 HD2 LYS A 58 10.006 7.761 -5.851 1.00 8.13 H new ATOM 0 HD3 LYS A 58 9.043 6.428 -5.243 1.00 8.13 H new ATOM 0 HE2 LYS A 58 8.860 8.242 -3.666 1.00 8.58 H new ATOM 0 HE3 LYS A 58 9.810 6.975 -2.914 1.00 8.58 H new ATOM 0 HZ1 LYS A 58 10.589 9.421 -2.786 1.00 8.74 H new ATOM 0 HZ2 LYS A 58 11.736 8.197 -3.054 1.00 8.74 H new ATOM 0 HZ3 LYS A 58 11.191 9.148 -4.351 1.00 8.74 H new TER 437 LYS A 58 HETATM 438 ZN ZN A 101 2.248 -3.618 2.679 1.00 0.30 ZN