USER MOD reduce.3.24.130724 H: found=0, std=0, add=268, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 266 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 28 HIS HE2 : A 28 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD NoAdj-H: A 32 HIS HE2 : A 32 HIS NE2 : A 181 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ -147:sc= 0.0337 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= -0.0188 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -133:sc= 1.17 (180deg=0.0273) USER MOD Single : A 13 SER OG : rot -45:sc= 0.00637 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 130:sc= -0.0727 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 162:sc= -0.0644 (180deg=-0.414) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN :FLIP amide:sc= 0 F(o=-0.77,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 MET CE :methyl -158:sc= -0.161 (180deg=-1.03) USER MOD Single : A 30 ASN : amide:sc= 0.274 X(o=0.27,f=0) USER MOD Single : A 33 SER OG : rot -52:sc= 0.286 USER MOD Single : A 34 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -0.250 -32.180 6.955 1.00 0.00 N ATOM 2 CA GLY A 1 -1.664 -31.959 6.715 1.00 0.00 C ATOM 3 C GLY A 1 -1.918 -31.114 5.483 1.00 0.00 C ATOM 4 O GLY A 1 -1.103 -31.089 4.560 1.00 0.00 O ATOM 0 H1 GLY A 1 -0.113 -33.119 7.380 1.00 0.00 H new ATOM 0 H2 GLY A 1 0.267 -32.129 6.054 1.00 0.00 H new ATOM 0 H3 GLY A 1 0.110 -31.451 7.603 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -2.165 -32.921 6.602 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -2.105 -31.470 7.584 1.00 0.00 H new ATOM 8 N SER A 2 -3.052 -30.421 5.465 1.00 0.00 N ATOM 9 CA SER A 2 -3.413 -29.574 4.334 1.00 0.00 C ATOM 10 C SER A 2 -3.146 -28.105 4.647 1.00 0.00 C ATOM 11 O SER A 2 -2.390 -27.437 3.942 1.00 0.00 O ATOM 12 CB SER A 2 -4.887 -29.771 3.974 1.00 0.00 C ATOM 13 OG SER A 2 -5.047 -30.824 3.039 1.00 0.00 O ATOM 0 H SER A 2 -3.737 -30.429 6.221 1.00 0.00 H new ATOM 0 HA SER A 2 -2.796 -29.863 3.483 1.00 0.00 H new ATOM 0 HB2 SER A 2 -5.459 -29.991 4.876 1.00 0.00 H new ATOM 0 HB3 SER A 2 -5.290 -28.847 3.559 1.00 0.00 H new ATOM 0 HG SER A 2 -5.998 -30.931 2.826 1.00 0.00 H new ATOM 19 N SER A 3 -3.773 -27.610 5.710 1.00 0.00 N ATOM 20 CA SER A 3 -3.607 -26.219 6.115 1.00 0.00 C ATOM 21 C SER A 3 -3.496 -25.307 4.897 1.00 0.00 C ATOM 22 O SER A 3 -2.679 -24.389 4.867 1.00 0.00 O ATOM 23 CB SER A 3 -2.364 -26.067 6.994 1.00 0.00 C ATOM 24 OG SER A 3 -1.189 -26.414 6.281 1.00 0.00 O ATOM 0 H SER A 3 -4.400 -28.151 6.306 1.00 0.00 H new ATOM 0 HA SER A 3 -4.487 -25.926 6.687 1.00 0.00 H new ATOM 0 HB2 SER A 3 -2.288 -25.039 7.347 1.00 0.00 H new ATOM 0 HB3 SER A 3 -2.459 -26.701 7.876 1.00 0.00 H new ATOM 0 HG SER A 3 -0.409 -26.307 6.864 1.00 0.00 H new ATOM 30 N GLY A 4 -4.327 -25.569 3.892 1.00 0.00 N ATOM 31 CA GLY A 4 -4.307 -24.765 2.684 1.00 0.00 C ATOM 32 C GLY A 4 -4.297 -23.278 2.978 1.00 0.00 C ATOM 33 O GLY A 4 -5.143 -22.779 3.720 1.00 0.00 O ATOM 0 H GLY A 4 -5.013 -26.324 3.893 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -3.427 -25.022 2.095 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -5.179 -25.006 2.076 1.00 0.00 H new ATOM 37 N SER A 5 -3.335 -22.568 2.397 1.00 0.00 N ATOM 38 CA SER A 5 -3.214 -21.130 2.606 1.00 0.00 C ATOM 39 C SER A 5 -3.615 -20.364 1.349 1.00 0.00 C ATOM 40 O SER A 5 -2.910 -20.393 0.339 1.00 0.00 O ATOM 41 CB SER A 5 -1.781 -20.769 3.002 1.00 0.00 C ATOM 42 OG SER A 5 -1.404 -21.422 4.201 1.00 0.00 O ATOM 0 H SER A 5 -2.628 -22.965 1.778 1.00 0.00 H new ATOM 0 HA SER A 5 -3.888 -20.847 3.414 1.00 0.00 H new ATOM 0 HB2 SER A 5 -1.097 -21.050 2.201 1.00 0.00 H new ATOM 0 HB3 SER A 5 -1.697 -19.690 3.130 1.00 0.00 H new ATOM 0 HG SER A 5 -0.484 -21.176 4.432 1.00 0.00 H new ATOM 48 N SER A 6 -4.751 -19.678 1.418 1.00 0.00 N ATOM 49 CA SER A 6 -5.249 -18.906 0.285 1.00 0.00 C ATOM 50 C SER A 6 -4.332 -17.723 -0.011 1.00 0.00 C ATOM 51 O SER A 6 -3.799 -17.597 -1.112 1.00 0.00 O ATOM 52 CB SER A 6 -6.669 -18.409 0.565 1.00 0.00 C ATOM 53 OG SER A 6 -7.536 -19.487 0.868 1.00 0.00 O ATOM 0 H SER A 6 -5.344 -19.641 2.247 1.00 0.00 H new ATOM 0 HA SER A 6 -5.266 -19.557 -0.589 1.00 0.00 H new ATOM 0 HB2 SER A 6 -6.654 -17.705 1.397 1.00 0.00 H new ATOM 0 HB3 SER A 6 -7.046 -17.868 -0.303 1.00 0.00 H new ATOM 0 HG SER A 6 -8.436 -19.143 1.045 1.00 0.00 H new ATOM 59 N GLY A 7 -4.154 -16.858 0.982 1.00 0.00 N ATOM 60 CA GLY A 7 -3.302 -15.695 0.809 1.00 0.00 C ATOM 61 C GLY A 7 -4.080 -14.395 0.844 1.00 0.00 C ATOM 62 O GLY A 7 -5.304 -14.399 0.981 1.00 0.00 O ATOM 0 H GLY A 7 -4.584 -16.941 1.903 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -2.545 -15.683 1.594 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -2.774 -15.773 -0.142 1.00 0.00 H new ATOM 66 N LYS A 8 -3.370 -13.279 0.721 1.00 0.00 N ATOM 67 CA LYS A 8 -4.001 -11.965 0.739 1.00 0.00 C ATOM 68 C LYS A 8 -4.153 -11.415 -0.675 1.00 0.00 C ATOM 69 O LYS A 8 -3.399 -11.759 -1.585 1.00 0.00 O ATOM 70 CB LYS A 8 -3.179 -10.993 1.590 1.00 0.00 C ATOM 71 CG LYS A 8 -3.077 -11.399 3.050 1.00 0.00 C ATOM 72 CD LYS A 8 -1.907 -12.339 3.287 1.00 0.00 C ATOM 73 CE LYS A 8 -1.897 -12.868 4.713 1.00 0.00 C ATOM 74 NZ LYS A 8 -0.680 -13.678 4.995 1.00 0.00 N ATOM 0 H LYS A 8 -2.357 -13.258 0.608 1.00 0.00 H new ATOM 0 HA LYS A 8 -4.993 -12.072 1.177 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.175 -10.917 1.172 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.626 -10.001 1.528 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -2.961 -10.509 3.669 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.003 -11.884 3.359 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.962 -13.174 2.588 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -0.972 -11.816 3.085 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.947 -12.032 5.411 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.785 -13.477 4.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -0.711 -14.020 5.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -0.645 -14.490 4.346 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.167 -13.090 4.860 1.00 0.00 H new ATOM 88 N PRO A 9 -5.151 -10.539 -0.867 1.00 0.00 N ATOM 89 CA PRO A 9 -5.424 -9.922 -2.168 1.00 0.00 C ATOM 90 C PRO A 9 -4.342 -8.928 -2.576 1.00 0.00 C ATOM 91 O PRO A 9 -4.015 -8.801 -3.756 1.00 0.00 O ATOM 92 CB PRO A 9 -6.756 -9.201 -1.946 1.00 0.00 C ATOM 93 CG PRO A 9 -6.803 -8.933 -0.482 1.00 0.00 C ATOM 94 CD PRO A 9 -6.089 -10.084 0.173 1.00 0.00 C ATOM 0 HA PRO A 9 -5.451 -10.659 -2.971 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.805 -8.275 -2.520 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.597 -9.817 -2.263 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.319 -7.986 -0.243 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.833 -8.862 -0.131 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.566 -9.771 1.077 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -6.782 -10.874 0.463 1.00 0.00 H new ATOM 102 N PHE A 10 -3.789 -8.225 -1.593 1.00 0.00 N ATOM 103 CA PHE A 10 -2.744 -7.241 -1.850 1.00 0.00 C ATOM 104 C PHE A 10 -1.497 -7.545 -1.026 1.00 0.00 C ATOM 105 O PHE A 10 -1.511 -7.451 0.202 1.00 0.00 O ATOM 106 CB PHE A 10 -3.250 -5.833 -1.531 1.00 0.00 C ATOM 107 CG PHE A 10 -4.608 -5.539 -2.102 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.746 -5.122 -3.416 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.746 -5.681 -1.325 1.00 0.00 C ATOM 110 CE1 PHE A 10 -5.994 -4.851 -3.945 1.00 0.00 C ATOM 111 CE2 PHE A 10 -6.997 -5.413 -1.849 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.121 -4.996 -3.160 1.00 0.00 C ATOM 0 H PHE A 10 -4.047 -8.319 -0.611 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.481 -7.294 -2.907 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.284 -5.705 -0.449 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.537 -5.104 -1.916 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.868 -5.007 -4.034 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.655 -6.005 -0.299 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.088 -4.526 -4.971 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.877 -5.530 -1.234 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.097 -4.784 -3.570 1.00 0.00 H new ATOM 122 N LYS A 11 -0.417 -7.909 -1.710 1.00 0.00 N ATOM 123 CA LYS A 11 0.840 -8.227 -1.043 1.00 0.00 C ATOM 124 C LYS A 11 1.934 -7.245 -1.450 1.00 0.00 C ATOM 125 O LYS A 11 2.440 -7.293 -2.571 1.00 0.00 O ATOM 126 CB LYS A 11 1.272 -9.656 -1.379 1.00 0.00 C ATOM 127 CG LYS A 11 2.090 -10.317 -0.283 1.00 0.00 C ATOM 128 CD LYS A 11 3.513 -9.784 -0.250 1.00 0.00 C ATOM 129 CE LYS A 11 4.434 -10.599 -1.144 1.00 0.00 C ATOM 130 NZ LYS A 11 5.545 -9.773 -1.694 1.00 0.00 N ATOM 0 H LYS A 11 -0.387 -7.991 -2.726 1.00 0.00 H new ATOM 0 HA LYS A 11 0.683 -8.145 0.033 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.385 -10.259 -1.573 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.856 -9.643 -2.299 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.614 -10.144 0.682 1.00 0.00 H new ATOM 0 HG3 LYS A 11 2.108 -11.395 -0.441 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.520 -8.743 -0.572 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.887 -9.804 0.774 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.848 -11.432 -0.576 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.858 -11.027 -1.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.636 -9.949 -2.715 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 5.341 -8.766 -1.533 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 6.434 -10.027 -1.219 1.00 0.00 H new ATOM 144 N CYS A 12 2.296 -6.356 -0.531 1.00 0.00 N ATOM 145 CA CYS A 12 3.331 -5.363 -0.793 1.00 0.00 C ATOM 146 C CYS A 12 4.456 -5.958 -1.634 1.00 0.00 C ATOM 147 O CYS A 12 5.002 -7.011 -1.304 1.00 0.00 O ATOM 148 CB CYS A 12 3.895 -4.824 0.524 1.00 0.00 C ATOM 149 SG CYS A 12 5.083 -3.458 0.320 1.00 0.00 S ATOM 0 H CYS A 12 1.888 -6.303 0.402 1.00 0.00 H new ATOM 0 HA CYS A 12 2.879 -4.543 -1.351 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.069 -4.483 1.148 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.383 -5.639 1.059 1.00 0.00 H new ATOM 154 N SER A 13 4.797 -5.277 -2.724 1.00 0.00 N ATOM 155 CA SER A 13 5.854 -5.740 -3.615 1.00 0.00 C ATOM 156 C SER A 13 7.230 -5.419 -3.039 1.00 0.00 C ATOM 157 O SER A 13 8.253 -5.611 -3.698 1.00 0.00 O ATOM 158 CB SER A 13 5.704 -5.098 -4.995 1.00 0.00 C ATOM 159 OG SER A 13 6.295 -5.905 -6.000 1.00 0.00 O ATOM 0 H SER A 13 4.356 -4.403 -3.011 1.00 0.00 H new ATOM 0 HA SER A 13 5.764 -6.822 -3.714 1.00 0.00 H new ATOM 0 HB2 SER A 13 4.647 -4.950 -5.218 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.171 -4.113 -4.994 1.00 0.00 H new ATOM 0 HG SER A 13 7.174 -6.215 -5.696 1.00 0.00 H new ATOM 165 N LEU A 14 7.248 -4.928 -1.804 1.00 0.00 N ATOM 166 CA LEU A 14 8.497 -4.579 -1.137 1.00 0.00 C ATOM 167 C LEU A 14 8.805 -5.560 -0.011 1.00 0.00 C ATOM 168 O LEU A 14 9.881 -6.158 0.029 1.00 0.00 O ATOM 169 CB LEU A 14 8.422 -3.155 -0.583 1.00 0.00 C ATOM 170 CG LEU A 14 7.741 -2.121 -1.480 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.707 -0.762 -0.798 1.00 0.00 C ATOM 172 CD2 LEU A 14 8.452 -2.028 -2.822 1.00 0.00 C ATOM 0 H LEU A 14 6.411 -4.763 -1.245 1.00 0.00 H new ATOM 0 HA LEU A 14 9.300 -4.634 -1.872 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.893 -3.185 0.370 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.436 -2.814 -0.374 1.00 0.00 H new ATOM 0 HG LEU A 14 6.714 -2.442 -1.657 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.219 -0.039 -1.451 1.00 0.00 H new ATOM 0 HD12 LEU A 14 7.153 -0.838 0.137 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.725 -0.434 -0.590 1.00 0.00 H new ATOM 0 HD21 LEU A 14 7.954 -1.287 -3.447 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.489 -1.731 -2.665 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.424 -2.999 -3.317 1.00 0.00 H new ATOM 184 N CYS A 15 7.854 -5.723 0.902 1.00 0.00 N ATOM 185 CA CYS A 15 8.021 -6.633 2.029 1.00 0.00 C ATOM 186 C CYS A 15 6.919 -7.687 2.046 1.00 0.00 C ATOM 187 O CYS A 15 6.095 -7.752 1.134 1.00 0.00 O ATOM 188 CB CYS A 15 8.017 -5.853 3.345 1.00 0.00 C ATOM 189 SG CYS A 15 6.446 -5.004 3.702 1.00 0.00 S ATOM 0 H CYS A 15 6.958 -5.236 0.884 1.00 0.00 H new ATOM 0 HA CYS A 15 8.980 -7.139 1.917 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.241 -6.539 4.162 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.819 -5.115 3.320 1.00 0.00 H new ATOM 194 N GLU A 16 6.910 -8.510 3.090 1.00 0.00 N ATOM 195 CA GLU A 16 5.909 -9.562 3.224 1.00 0.00 C ATOM 196 C GLU A 16 4.629 -9.017 3.852 1.00 0.00 C ATOM 197 O GLU A 16 3.846 -9.764 4.439 1.00 0.00 O ATOM 198 CB GLU A 16 6.456 -10.712 4.072 1.00 0.00 C ATOM 199 CG GLU A 16 5.669 -12.003 3.926 1.00 0.00 C ATOM 200 CD GLU A 16 6.054 -13.041 4.963 1.00 0.00 C ATOM 201 OE1 GLU A 16 7.067 -13.741 4.755 1.00 0.00 O ATOM 202 OE2 GLU A 16 5.341 -13.153 5.983 1.00 0.00 O ATOM 0 H GLU A 16 7.584 -8.469 3.855 1.00 0.00 H new ATOM 0 HA GLU A 16 5.675 -9.935 2.227 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.494 -10.896 3.794 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.455 -10.412 5.120 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.604 -11.787 4.012 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.832 -12.413 2.929 1.00 0.00 H new ATOM 209 N TYR A 17 4.424 -7.711 3.723 1.00 0.00 N ATOM 210 CA TYR A 17 3.241 -7.065 4.279 1.00 0.00 C ATOM 211 C TYR A 17 2.053 -7.192 3.330 1.00 0.00 C ATOM 212 O TYR A 17 2.177 -6.958 2.128 1.00 0.00 O ATOM 213 CB TYR A 17 3.526 -5.589 4.561 1.00 0.00 C ATOM 214 CG TYR A 17 2.367 -4.860 5.204 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.364 -4.290 4.430 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.275 -4.742 6.585 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.304 -3.623 5.012 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.218 -4.078 7.177 1.00 0.00 C ATOM 219 CZ TYR A 17 0.235 -3.520 6.386 1.00 0.00 C ATOM 220 OH TYR A 17 -0.819 -2.857 6.971 1.00 0.00 O ATOM 0 H TYR A 17 5.061 -7.079 3.238 1.00 0.00 H new ATOM 0 HA TYR A 17 2.991 -7.566 5.214 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.397 -5.514 5.211 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.783 -5.092 3.625 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.414 -4.370 3.354 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.043 -5.177 7.207 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.466 -3.185 4.395 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.162 -3.996 8.252 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.717 -2.876 7.946 1.00 0.00 H new ATOM 230 N ALA A 18 0.902 -7.564 3.880 1.00 0.00 N ATOM 231 CA ALA A 18 -0.309 -7.720 3.084 1.00 0.00 C ATOM 232 C ALA A 18 -1.552 -7.397 3.907 1.00 0.00 C ATOM 233 O ALA A 18 -1.526 -7.447 5.137 1.00 0.00 O ATOM 234 CB ALA A 18 -0.396 -9.134 2.527 1.00 0.00 C ATOM 0 H ALA A 18 0.783 -7.763 4.873 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.261 -7.016 2.253 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.305 -9.236 1.935 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.472 -9.331 1.897 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.417 -9.849 3.350 1.00 0.00 H new ATOM 240 N THR A 19 -2.640 -7.063 3.220 1.00 0.00 N ATOM 241 CA THR A 19 -3.892 -6.729 3.887 1.00 0.00 C ATOM 242 C THR A 19 -5.083 -6.942 2.960 1.00 0.00 C ATOM 243 O THR A 19 -5.012 -6.649 1.766 1.00 0.00 O ATOM 244 CB THR A 19 -3.894 -5.270 4.380 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.127 -4.980 5.049 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.703 -4.306 3.219 1.00 0.00 C ATOM 0 H THR A 19 -2.679 -7.017 2.202 1.00 0.00 H new ATOM 0 HA THR A 19 -3.980 -7.395 4.745 1.00 0.00 H new ATOM 0 HB THR A 19 -3.065 -5.144 5.076 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.939 -4.567 5.918 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.708 -3.282 3.592 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.750 -4.510 2.730 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.514 -4.435 2.502 1.00 0.00 H new ATOM 254 N ARG A 20 -6.177 -7.452 3.516 1.00 0.00 N ATOM 255 CA ARG A 20 -7.384 -7.704 2.738 1.00 0.00 C ATOM 256 C ARG A 20 -7.943 -6.405 2.166 1.00 0.00 C ATOM 257 O ARG A 20 -8.372 -6.356 1.013 1.00 0.00 O ATOM 258 CB ARG A 20 -8.442 -8.389 3.605 1.00 0.00 C ATOM 259 CG ARG A 20 -8.249 -9.892 3.727 1.00 0.00 C ATOM 260 CD ARG A 20 -8.905 -10.634 2.572 1.00 0.00 C ATOM 261 NE ARG A 20 -10.346 -10.774 2.761 1.00 0.00 N ATOM 262 CZ ARG A 20 -11.148 -11.365 1.882 1.00 0.00 C ATOM 263 NH1 ARG A 20 -10.652 -11.868 0.760 1.00 0.00 N ATOM 264 NH2 ARG A 20 -12.449 -11.454 2.124 1.00 0.00 N ATOM 0 H ARG A 20 -6.252 -7.699 4.503 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.121 -8.362 1.910 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.425 -7.947 4.601 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.428 -8.191 3.185 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.184 -10.122 3.751 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.671 -10.239 4.670 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -8.711 -10.100 1.641 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.455 -11.622 2.473 1.00 0.00 H new ATOM 0 HE ARG A 20 -10.759 -10.398 3.614 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.652 -11.802 0.570 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -11.270 -12.321 0.087 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -12.835 -11.068 2.986 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -13.064 -11.908 1.448 1.00 0.00 H new ATOM 278 N SER A 21 -7.937 -5.354 2.981 1.00 0.00 N ATOM 279 CA SER A 21 -8.447 -4.056 2.558 1.00 0.00 C ATOM 280 C SER A 21 -7.324 -3.184 2.006 1.00 0.00 C ATOM 281 O SER A 21 -6.495 -2.668 2.757 1.00 0.00 O ATOM 282 CB SER A 21 -9.130 -3.347 3.729 1.00 0.00 C ATOM 283 OG SER A 21 -10.171 -2.499 3.275 1.00 0.00 O ATOM 0 H SER A 21 -7.584 -5.377 3.938 1.00 0.00 H new ATOM 0 HA SER A 21 -9.177 -4.221 1.766 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.535 -4.087 4.420 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.395 -2.762 4.282 1.00 0.00 H new ATOM 0 HG SER A 21 -10.593 -2.059 4.042 1.00 0.00 H new ATOM 289 N LYS A 22 -7.302 -3.022 0.687 1.00 0.00 N ATOM 290 CA LYS A 22 -6.282 -2.212 0.031 1.00 0.00 C ATOM 291 C LYS A 22 -6.017 -0.932 0.816 1.00 0.00 C ATOM 292 O LYS A 22 -4.868 -0.529 0.995 1.00 0.00 O ATOM 293 CB LYS A 22 -6.715 -1.868 -1.396 1.00 0.00 C ATOM 294 CG LYS A 22 -8.010 -1.078 -1.465 1.00 0.00 C ATOM 295 CD LYS A 22 -8.319 -0.636 -2.885 1.00 0.00 C ATOM 296 CE LYS A 22 -8.779 -1.804 -3.745 1.00 0.00 C ATOM 297 NZ LYS A 22 -10.058 -2.386 -3.251 1.00 0.00 N ATOM 0 H LYS A 22 -7.980 -3.442 0.051 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.360 -2.792 -0.006 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.923 -1.295 -1.879 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -6.832 -2.791 -1.964 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -8.830 -1.688 -1.086 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.939 -0.204 -0.818 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.093 0.132 -2.868 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -7.431 -0.184 -3.328 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -8.906 -1.469 -4.775 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.008 -2.575 -3.753 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -10.494 -2.956 -4.004 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -9.869 -2.990 -2.426 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -10.706 -1.619 -2.978 1.00 0.00 H new ATOM 311 N SER A 23 -7.087 -0.297 1.285 1.00 0.00 N ATOM 312 CA SER A 23 -6.970 0.939 2.049 1.00 0.00 C ATOM 313 C SER A 23 -5.830 0.847 3.059 1.00 0.00 C ATOM 314 O SER A 23 -5.016 1.761 3.177 1.00 0.00 O ATOM 315 CB SER A 23 -8.283 1.244 2.771 1.00 0.00 C ATOM 316 OG SER A 23 -9.295 1.619 1.852 1.00 0.00 O ATOM 0 H SER A 23 -8.045 -0.619 1.149 1.00 0.00 H new ATOM 0 HA SER A 23 -6.751 1.748 1.352 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.605 0.367 3.333 1.00 0.00 H new ATOM 0 HB3 SER A 23 -8.127 2.046 3.493 1.00 0.00 H new ATOM 0 HG SER A 23 -10.125 1.807 2.338 1.00 0.00 H new ATOM 322 N ASN A 24 -5.781 -0.265 3.786 1.00 0.00 N ATOM 323 CA ASN A 24 -4.743 -0.478 4.788 1.00 0.00 C ATOM 324 C ASN A 24 -3.356 -0.430 4.153 1.00 0.00 C ATOM 325 O ASN A 24 -2.509 0.374 4.545 1.00 0.00 O ATOM 326 CB ASN A 24 -4.949 -1.822 5.488 1.00 0.00 C ATOM 327 CG ASN A 24 -5.828 -1.705 6.718 1.00 0.00 C ATOM 328 OD1 ASN A 24 -7.139 -1.697 6.509 1.00 0.00 O flip ATOM 329 ND2 ASN A 24 -5.334 -1.622 7.843 1.00 0.00 N flip ATOM 0 H ASN A 24 -6.448 -1.032 3.700 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.814 0.322 5.525 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.399 -2.527 4.789 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.980 -2.231 5.775 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -4.320 -1.632 7.957 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.938 -1.543 8.661 1.00 0.00 H new ATOM 336 N LEU A 25 -3.132 -1.294 3.169 1.00 0.00 N ATOM 337 CA LEU A 25 -1.849 -1.350 2.478 1.00 0.00 C ATOM 338 C LEU A 25 -1.439 0.031 1.977 1.00 0.00 C ATOM 339 O LEU A 25 -0.334 0.501 2.251 1.00 0.00 O ATOM 340 CB LEU A 25 -1.921 -2.330 1.305 1.00 0.00 C ATOM 341 CG LEU A 25 -0.665 -2.434 0.439 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.548 -2.762 1.294 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.853 -3.481 -0.649 1.00 0.00 C ATOM 0 H LEU A 25 -3.822 -1.965 2.832 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.098 -1.697 3.187 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.150 -3.320 1.699 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.755 -2.040 0.666 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.496 -1.469 -0.039 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.432 -2.832 0.660 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.694 -1.976 2.035 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.389 -3.714 1.801 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.051 -3.542 -1.256 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.048 -4.451 -0.191 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.696 -3.202 -1.281 1.00 0.00 H new ATOM 355 N LYS A 26 -2.337 0.678 1.242 1.00 0.00 N ATOM 356 CA LYS A 26 -2.071 2.008 0.705 1.00 0.00 C ATOM 357 C LYS A 26 -1.339 2.871 1.727 1.00 0.00 C ATOM 358 O LYS A 26 -0.436 3.631 1.378 1.00 0.00 O ATOM 359 CB LYS A 26 -3.381 2.685 0.295 1.00 0.00 C ATOM 360 CG LYS A 26 -3.205 4.123 -0.161 1.00 0.00 C ATOM 361 CD LYS A 26 -4.449 4.951 0.112 1.00 0.00 C ATOM 362 CE LYS A 26 -4.476 5.461 1.545 1.00 0.00 C ATOM 363 NZ LYS A 26 -5.611 6.396 1.780 1.00 0.00 N ATOM 0 H LYS A 26 -3.255 0.303 1.004 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.435 1.898 -0.173 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.841 2.111 -0.510 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.072 2.662 1.138 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.352 4.567 0.352 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.981 4.143 -1.227 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.484 5.795 -0.576 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.337 4.348 -0.078 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -4.554 4.616 2.230 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.537 5.967 1.768 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.594 6.721 2.768 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.524 7.215 1.145 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.509 5.906 1.592 1.00 0.00 H new ATOM 377 N ALA A 27 -1.733 2.748 2.990 1.00 0.00 N ATOM 378 CA ALA A 27 -1.111 3.514 4.063 1.00 0.00 C ATOM 379 C ALA A 27 0.246 2.930 4.440 1.00 0.00 C ATOM 380 O ALA A 27 1.163 3.659 4.821 1.00 0.00 O ATOM 381 CB ALA A 27 -2.025 3.558 5.279 1.00 0.00 C ATOM 0 H ALA A 27 -2.481 2.125 3.295 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.952 4.531 3.704 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.548 4.133 6.072 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.970 4.029 5.007 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.213 2.543 5.630 1.00 0.00 H new ATOM 387 N HIS A 28 0.368 1.611 4.332 1.00 0.00 N ATOM 388 CA HIS A 28 1.614 0.929 4.662 1.00 0.00 C ATOM 389 C HIS A 28 2.706 1.274 3.653 1.00 0.00 C ATOM 390 O HIS A 28 3.835 1.586 4.030 1.00 0.00 O ATOM 391 CB HIS A 28 1.398 -0.584 4.698 1.00 0.00 C ATOM 392 CG HIS A 28 2.633 -1.374 4.392 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.488 -1.843 5.368 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.156 -1.777 3.211 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.483 -2.500 4.799 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.305 -2.475 3.491 1.00 0.00 N ATOM 0 H HIS A 28 -0.381 0.993 4.019 1.00 0.00 H new ATOM 0 HA HIS A 28 1.934 1.267 5.648 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.031 -0.867 5.685 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.621 -0.849 3.981 1.00 0.00 H new ATOM 0 HD1 HIS A 28 3.370 -1.704 6.372 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.746 -1.585 2.230 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.303 -2.977 5.316 1.00 0.00 H new ATOM 404 N MET A 29 2.361 1.216 2.371 1.00 0.00 N ATOM 405 CA MET A 29 3.312 1.523 1.309 1.00 0.00 C ATOM 406 C MET A 29 4.037 2.835 1.592 1.00 0.00 C ATOM 407 O MET A 29 5.227 2.970 1.310 1.00 0.00 O ATOM 408 CB MET A 29 2.594 1.603 -0.040 1.00 0.00 C ATOM 409 CG MET A 29 1.941 0.297 -0.459 1.00 0.00 C ATOM 410 SD MET A 29 3.104 -1.081 -0.497 1.00 0.00 S ATOM 411 CE MET A 29 4.262 -0.512 -1.739 1.00 0.00 C ATOM 0 H MET A 29 1.430 0.959 2.042 1.00 0.00 H new ATOM 0 HA MET A 29 4.050 0.722 1.272 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.832 2.381 0.009 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.309 1.904 -0.806 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.130 0.064 0.230 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.495 0.419 -1.446 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.794 -1.366 -2.159 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.721 0.004 -2.532 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.977 0.173 -1.283 1.00 0.00 H new ATOM 421 N ASN A 30 3.311 3.799 2.149 1.00 0.00 N ATOM 422 CA ASN A 30 3.886 5.101 2.469 1.00 0.00 C ATOM 423 C ASN A 30 5.125 4.948 3.346 1.00 0.00 C ATOM 424 O ASN A 30 6.129 5.632 3.145 1.00 0.00 O ATOM 425 CB ASN A 30 2.852 5.978 3.176 1.00 0.00 C ATOM 426 CG ASN A 30 2.032 6.804 2.204 1.00 0.00 C ATOM 427 OD1 ASN A 30 2.399 7.928 1.863 1.00 0.00 O ATOM 428 ND2 ASN A 30 0.914 6.248 1.752 1.00 0.00 N ATOM 0 H ASN A 30 2.324 3.703 2.388 1.00 0.00 H new ATOM 0 HA ASN A 30 4.181 5.580 1.535 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.186 5.347 3.764 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.360 6.643 3.874 1.00 0.00 H new ATOM 0 HD21 ASN A 30 0.321 6.756 1.095 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.648 5.313 2.062 1.00 0.00 H new ATOM 435 N ARG A 31 5.047 4.045 4.318 1.00 0.00 N ATOM 436 CA ARG A 31 6.162 3.803 5.226 1.00 0.00 C ATOM 437 C ARG A 31 7.453 3.559 4.450 1.00 0.00 C ATOM 438 O ARG A 31 8.547 3.831 4.944 1.00 0.00 O ATOM 439 CB ARG A 31 5.861 2.603 6.127 1.00 0.00 C ATOM 440 CG ARG A 31 4.695 2.830 7.075 1.00 0.00 C ATOM 441 CD ARG A 31 4.004 1.523 7.431 1.00 0.00 C ATOM 442 NE ARG A 31 2.821 1.738 8.260 1.00 0.00 N ATOM 443 CZ ARG A 31 2.868 1.928 9.574 1.00 0.00 C ATOM 444 NH1 ARG A 31 4.034 1.930 10.205 1.00 0.00 N ATOM 445 NH2 ARG A 31 1.748 2.117 10.259 1.00 0.00 N ATOM 0 H ARG A 31 4.224 3.469 4.497 1.00 0.00 H new ATOM 0 HA ARG A 31 6.294 4.691 5.845 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.647 1.735 5.503 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.751 2.365 6.710 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.053 3.313 7.984 1.00 0.00 H new ATOM 0 HG3 ARG A 31 3.977 3.509 6.615 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.717 1.004 6.517 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.704 0.875 7.959 1.00 0.00 H new ATOM 0 HE ARG A 31 1.908 1.743 7.805 1.00 0.00 H new ATOM 0 HH11 ARG A 31 4.897 1.785 9.682 1.00 0.00 H new ATOM 0 HH12 ARG A 31 4.068 2.076 11.214 1.00 0.00 H new ATOM 0 HH21 ARG A 31 0.849 2.117 9.777 1.00 0.00 H new ATOM 0 HH22 ARG A 31 1.786 2.263 11.268 1.00 0.00 H new ATOM 459 N HIS A 32 7.316 3.044 3.232 1.00 0.00 N ATOM 460 CA HIS A 32 8.472 2.763 2.387 1.00 0.00 C ATOM 461 C HIS A 32 8.914 4.016 1.638 1.00 0.00 C ATOM 462 O HIS A 32 9.207 3.966 0.443 1.00 0.00 O ATOM 463 CB HIS A 32 8.144 1.649 1.393 1.00 0.00 C ATOM 464 CG HIS A 32 7.893 0.322 2.041 1.00 0.00 C ATOM 465 ND1 HIS A 32 8.862 -0.373 2.733 1.00 0.00 N ATOM 466 CD2 HIS A 32 6.774 -0.436 2.101 1.00 0.00 C ATOM 467 CE1 HIS A 32 8.351 -1.502 3.189 1.00 0.00 C ATOM 468 NE2 HIS A 32 7.084 -1.564 2.820 1.00 0.00 N ATOM 0 H HIS A 32 6.417 2.813 2.808 1.00 0.00 H new ATOM 0 HA HIS A 32 9.291 2.437 3.029 1.00 0.00 H new ATOM 0 HB2 HIS A 32 7.264 1.935 0.817 1.00 0.00 H new ATOM 0 HB3 HIS A 32 8.968 1.549 0.687 1.00 0.00 H new ATOM 0 HD1 HIS A 32 9.824 -0.063 2.871 1.00 0.00 H new ATOM 0 HD2 HIS A 32 5.815 -0.198 1.665 1.00 0.00 H new ATOM 0 HE1 HIS A 32 8.879 -2.247 3.765 1.00 0.00 H new ATOM 476 N SER A 33 8.959 5.139 2.347 1.00 0.00 N ATOM 477 CA SER A 33 9.361 6.407 1.748 1.00 0.00 C ATOM 478 C SER A 33 10.354 7.141 2.644 1.00 0.00 C ATOM 479 O SER A 33 10.296 8.363 2.785 1.00 0.00 O ATOM 480 CB SER A 33 8.135 7.287 1.497 1.00 0.00 C ATOM 481 OG SER A 33 8.463 8.394 0.675 1.00 0.00 O ATOM 0 H SER A 33 8.722 5.197 3.337 1.00 0.00 H new ATOM 0 HA SER A 33 9.847 6.193 0.796 1.00 0.00 H new ATOM 0 HB2 SER A 33 7.351 6.697 1.023 1.00 0.00 H new ATOM 0 HB3 SER A 33 7.736 7.641 2.448 1.00 0.00 H new ATOM 0 HG SER A 33 9.238 8.862 1.051 1.00 0.00 H new ATOM 487 N THR A 34 11.266 6.386 3.249 1.00 0.00 N ATOM 488 CA THR A 34 12.271 6.962 4.132 1.00 0.00 C ATOM 489 C THR A 34 13.680 6.621 3.659 1.00 0.00 C ATOM 490 O THR A 34 14.568 6.355 4.468 1.00 0.00 O ATOM 491 CB THR A 34 12.095 6.470 5.581 1.00 0.00 C ATOM 492 OG1 THR A 34 11.985 5.042 5.603 1.00 0.00 O ATOM 493 CG2 THR A 34 10.859 7.089 6.216 1.00 0.00 C ATOM 0 H THR A 34 11.329 5.373 3.143 1.00 0.00 H new ATOM 0 HA THR A 34 12.133 8.043 4.104 1.00 0.00 H new ATOM 0 HB THR A 34 12.970 6.776 6.154 1.00 0.00 H new ATOM 0 HG1 THR A 34 11.875 4.737 6.528 1.00 0.00 H new ATOM 0 HG21 THR A 34 10.755 6.727 7.239 1.00 0.00 H new ATOM 0 HG22 THR A 34 10.959 8.174 6.224 1.00 0.00 H new ATOM 0 HG23 THR A 34 9.976 6.810 5.641 1.00 0.00 H new ATOM 501 N GLU A 35 13.876 6.630 2.344 1.00 0.00 N ATOM 502 CA GLU A 35 15.178 6.321 1.765 1.00 0.00 C ATOM 503 C GLU A 35 16.192 7.413 2.091 1.00 0.00 C ATOM 504 O GLU A 35 15.830 8.573 2.293 1.00 0.00 O ATOM 505 CB GLU A 35 15.059 6.156 0.248 1.00 0.00 C ATOM 506 CG GLU A 35 14.485 4.814 -0.175 1.00 0.00 C ATOM 507 CD GLU A 35 14.219 4.737 -1.666 1.00 0.00 C ATOM 508 OE1 GLU A 35 15.196 4.652 -2.440 1.00 0.00 O ATOM 509 OE2 GLU A 35 13.034 4.763 -2.058 1.00 0.00 O ATOM 0 H GLU A 35 13.151 6.848 1.661 1.00 0.00 H new ATOM 0 HA GLU A 35 15.528 5.384 2.199 1.00 0.00 H new ATOM 0 HB2 GLU A 35 14.428 6.952 -0.147 1.00 0.00 H new ATOM 0 HB3 GLU A 35 16.045 6.278 -0.201 1.00 0.00 H new ATOM 0 HG2 GLU A 35 15.178 4.021 0.108 1.00 0.00 H new ATOM 0 HG3 GLU A 35 13.556 4.634 0.366 1.00 0.00 H new ATOM 516 N LYS A 36 17.465 7.035 2.141 1.00 0.00 N ATOM 517 CA LYS A 36 18.533 7.981 2.441 1.00 0.00 C ATOM 518 C LYS A 36 19.005 8.689 1.175 1.00 0.00 C ATOM 519 O LYS A 36 19.621 9.749 1.273 1.00 0.00 O ATOM 520 CB LYS A 36 19.709 7.260 3.103 1.00 0.00 C ATOM 521 CG LYS A 36 19.517 7.022 4.591 1.00 0.00 C ATOM 522 CD LYS A 36 18.610 5.832 4.853 1.00 0.00 C ATOM 523 CE LYS A 36 19.314 4.517 4.553 1.00 0.00 C ATOM 524 NZ LYS A 36 18.505 3.344 4.984 1.00 0.00 N ATOM 0 H LYS A 36 17.782 6.079 1.977 1.00 0.00 H new ATOM 0 HA LYS A 36 18.139 8.729 3.129 1.00 0.00 H new ATOM 0 HB2 LYS A 36 19.862 6.302 2.607 1.00 0.00 H new ATOM 0 HB3 LYS A 36 20.615 7.846 2.951 1.00 0.00 H new ATOM 0 HG2 LYS A 36 20.486 6.853 5.061 1.00 0.00 H new ATOM 0 HG3 LYS A 36 19.091 7.914 5.051 1.00 0.00 H new ATOM 0 HD2 LYS A 36 18.285 5.843 5.893 1.00 0.00 H new ATOM 0 HD3 LYS A 36 17.714 5.914 4.238 1.00 0.00 H new ATOM 0 HE2 LYS A 36 19.513 4.447 3.484 1.00 0.00 H new ATOM 0 HE3 LYS A 36 20.279 4.498 5.059 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 19.019 2.467 4.762 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 18.336 3.397 6.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 17.594 3.347 4.482 1.00 0.00 H new TER 538 LYS A 36 HETATM 539 ZN ZN A 181 5.878 -3.218 2.541 1.00 0.00 ZN