USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 212 hydrogens (5 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 19 HIS HE2 : A 19 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD NoAdj-H: A 23 HIS HE2 : A 23 HIS NE2 : A 27 ZNZN :(H bumps) USER MOD Single : A 1 TYR OH : rot 180:sc= 0 USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 9 SER OG : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 SER OG : rot -156:sc= 0.367 USER MOD Single : A 17 SER OG : rot 77:sc= 1.13 USER MOD Single : A 20 GLN : amide:sc= -0.777 K(o=-0.78,f=-1.4) USER MOD Single : A 24 LYS NZ :NH3+ -166:sc= -0.0107 (180deg=-0.164) USER MOD Single : A 25 ASN : amide:sc= 1.06 K(o=1.1,f=-0.03) USER MOD ----------------------------------------------------------------- HETATM 1 C ACE A 0 8.584 -3.400 0.736 1.00 0.00 C HETATM 2 O ACE A 0 8.429 -4.580 1.043 1.00 0.00 O HETATM 3 CH3 ACE A 0 9.631 -2.996 -0.296 1.00 0.00 C HETATM 0 H1 ACE A 0 9.143 -2.496 -1.133 1.00 0.00 H new HETATM 0 H2 ACE A 0 10.351 -2.318 0.162 1.00 0.00 H new HETATM 0 H3 ACE A 0 10.149 -3.885 -0.656 1.00 0.00 H new ATOM 7 N TYR A 1 7.856 -2.420 1.270 1.00 0.00 N ATOM 8 CA TYR A 1 6.831 -2.655 2.272 1.00 0.00 C ATOM 9 C TYR A 1 5.667 -3.414 1.640 1.00 0.00 C ATOM 10 O TYR A 1 5.224 -3.062 0.550 1.00 0.00 O ATOM 11 CB TYR A 1 6.344 -1.321 2.848 1.00 0.00 C ATOM 12 CG TYR A 1 7.421 -0.460 3.479 1.00 0.00 C ATOM 13 CD1 TYR A 1 8.199 -0.959 4.541 1.00 0.00 C ATOM 14 CD2 TYR A 1 7.604 0.865 3.045 1.00 0.00 C ATOM 15 CE1 TYR A 1 9.168 -0.144 5.151 1.00 0.00 C ATOM 16 CE2 TYR A 1 8.543 1.692 3.684 1.00 0.00 C ATOM 17 CZ TYR A 1 9.339 1.183 4.722 1.00 0.00 C ATOM 18 OH TYR A 1 10.253 1.992 5.326 1.00 0.00 O ATOM 0 H TYR A 1 7.965 -1.438 1.015 1.00 0.00 H new ATOM 0 HA TYR A 1 7.248 -3.251 3.083 1.00 0.00 H new ATOM 0 HB2 TYR A 1 5.867 -0.752 2.051 1.00 0.00 H new ATOM 0 HB3 TYR A 1 5.578 -1.524 3.597 1.00 0.00 H new ATOM 0 HD1 TYR A 1 8.051 -1.971 4.888 1.00 0.00 H new ATOM 0 HD2 TYR A 1 7.022 1.247 2.219 1.00 0.00 H new ATOM 0 HE1 TYR A 1 9.781 -0.537 5.949 1.00 0.00 H new ATOM 0 HE2 TYR A 1 8.653 2.721 3.376 1.00 0.00 H new ATOM 0 HH TYR A 1 10.239 2.875 4.902 1.00 0.00 H new ATOM 28 N LYS A 2 5.172 -4.443 2.330 1.00 0.00 N ATOM 29 CA LYS A 2 4.059 -5.265 1.884 1.00 0.00 C ATOM 30 C LYS A 2 2.770 -4.696 2.482 1.00 0.00 C ATOM 31 O LYS A 2 2.728 -4.377 3.668 1.00 0.00 O ATOM 32 CB LYS A 2 4.280 -6.740 2.267 1.00 0.00 C ATOM 33 CG LYS A 2 4.787 -6.965 3.704 1.00 0.00 C ATOM 34 CD LYS A 2 6.321 -7.073 3.764 1.00 0.00 C ATOM 35 CE LYS A 2 6.807 -7.017 5.216 1.00 0.00 C ATOM 36 NZ LYS A 2 8.276 -7.102 5.290 1.00 0.00 N ATOM 0 H LYS A 2 5.546 -4.730 3.234 1.00 0.00 H new ATOM 0 HA LYS A 2 3.982 -5.241 0.797 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.341 -7.279 2.140 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.996 -7.178 1.571 1.00 0.00 H new ATOM 0 HG2 LYS A 2 4.456 -6.142 4.338 1.00 0.00 H new ATOM 0 HG3 LYS A 2 4.343 -7.876 4.106 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.644 -8.006 3.302 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.771 -6.262 3.192 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.470 -6.090 5.680 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.364 -7.836 5.782 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.576 -7.062 6.285 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.594 -7.998 4.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 8.696 -6.306 4.769 1.00 0.00 H new ATOM 50 N CYS A 3 1.729 -4.560 1.660 1.00 0.00 N ATOM 51 CA CYS A 3 0.428 -4.030 2.034 1.00 0.00 C ATOM 52 C CYS A 3 -0.190 -4.665 3.283 1.00 0.00 C ATOM 53 O CYS A 3 -0.608 -3.949 4.188 1.00 0.00 O ATOM 54 CB CYS A 3 -0.491 -4.215 0.836 1.00 0.00 C ATOM 55 SG CYS A 3 -2.227 -3.973 1.208 1.00 0.00 S ATOM 0 H CYS A 3 1.776 -4.828 0.677 1.00 0.00 H new ATOM 0 HA CYS A 3 0.559 -2.981 2.301 1.00 0.00 H new ATOM 0 HB2 CYS A 3 -0.196 -3.516 0.053 1.00 0.00 H new ATOM 0 HB3 CYS A 3 -0.352 -5.219 0.435 1.00 0.00 H new ATOM 60 N GLY A 4 -0.285 -5.997 3.329 1.00 0.00 N ATOM 61 CA GLY A 4 -0.887 -6.726 4.441 1.00 0.00 C ATOM 62 C GLY A 4 -2.237 -7.273 3.989 1.00 0.00 C ATOM 63 O GLY A 4 -2.503 -8.465 4.119 1.00 0.00 O ATOM 0 H GLY A 4 0.059 -6.603 2.585 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -0.235 -7.541 4.757 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -1.014 -6.068 5.301 1.00 0.00 H new ATOM 67 N LEU A 5 -3.083 -6.404 3.424 1.00 0.00 N ATOM 68 CA LEU A 5 -4.376 -6.806 2.870 1.00 0.00 C ATOM 69 C LEU A 5 -4.137 -7.544 1.546 1.00 0.00 C ATOM 70 O LEU A 5 -4.999 -8.280 1.073 1.00 0.00 O ATOM 71 CB LEU A 5 -5.294 -5.591 2.678 1.00 0.00 C ATOM 72 CG LEU A 5 -5.590 -4.834 3.985 1.00 0.00 C ATOM 73 CD1 LEU A 5 -6.417 -3.584 3.669 1.00 0.00 C ATOM 74 CD2 LEU A 5 -6.363 -5.700 4.988 1.00 0.00 C ATOM 0 H LEU A 5 -2.889 -5.406 3.339 1.00 0.00 H new ATOM 0 HA LEU A 5 -4.881 -7.475 3.567 1.00 0.00 H new ATOM 0 HB2 LEU A 5 -4.833 -4.906 1.967 1.00 0.00 H new ATOM 0 HB3 LEU A 5 -6.235 -5.922 2.238 1.00 0.00 H new ATOM 0 HG LEU A 5 -4.635 -4.564 4.436 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -6.629 -3.045 4.592 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -5.857 -2.939 2.992 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -7.355 -3.878 3.197 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -6.550 -5.126 5.896 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -7.313 -6.005 4.549 1.00 0.00 H new ATOM 0 HD23 LEU A 5 -5.776 -6.585 5.233 1.00 0.00 H new ATOM 86 N CYS A 6 -2.945 -7.369 0.969 1.00 0.00 N ATOM 87 CA CYS A 6 -2.416 -8.018 -0.196 1.00 0.00 C ATOM 88 C CYS A 6 -0.906 -7.876 0.024 1.00 0.00 C ATOM 89 O CYS A 6 -0.468 -7.694 1.163 1.00 0.00 O ATOM 90 CB CYS A 6 -2.966 -7.426 -1.502 1.00 0.00 C ATOM 91 SG CYS A 6 -2.339 -5.817 -2.034 1.00 0.00 S ATOM 0 H CYS A 6 -2.276 -6.703 1.356 1.00 0.00 H new ATOM 0 HA CYS A 6 -2.706 -9.062 -0.314 1.00 0.00 H new ATOM 0 HB2 CYS A 6 -2.771 -8.141 -2.301 1.00 0.00 H new ATOM 0 HB3 CYS A 6 -4.049 -7.346 -1.403 1.00 0.00 H new ATOM 96 N GLU A 7 -0.105 -7.940 -1.027 1.00 0.00 N ATOM 97 CA GLU A 7 1.347 -7.861 -0.934 1.00 0.00 C ATOM 98 C GLU A 7 1.862 -6.594 -1.608 1.00 0.00 C ATOM 99 O GLU A 7 1.638 -5.509 -1.076 1.00 0.00 O ATOM 100 CB GLU A 7 1.988 -9.166 -1.448 1.00 0.00 C ATOM 101 CG GLU A 7 1.591 -10.398 -0.616 1.00 0.00 C ATOM 102 CD GLU A 7 0.154 -10.864 -0.848 1.00 0.00 C ATOM 103 OE1 GLU A 7 -0.240 -10.929 -2.034 1.00 0.00 O ATOM 104 OE2 GLU A 7 -0.532 -11.126 0.162 1.00 0.00 O ATOM 0 H GLU A 7 -0.447 -8.050 -1.982 1.00 0.00 H new ATOM 0 HA GLU A 7 1.649 -7.775 0.110 1.00 0.00 H new ATOM 0 HB2 GLU A 7 1.694 -9.325 -2.486 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.073 -9.061 -1.437 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.271 -11.217 -0.851 1.00 0.00 H new ATOM 0 HG3 GLU A 7 1.722 -10.168 0.441 1.00 0.00 H new ATOM 111 N ARG A 8 2.542 -6.755 -2.751 1.00 0.00 N ATOM 112 CA ARG A 8 3.149 -5.708 -3.562 1.00 0.00 C ATOM 113 C ARG A 8 4.237 -4.978 -2.757 1.00 0.00 C ATOM 114 O ARG A 8 3.955 -4.271 -1.799 1.00 0.00 O ATOM 115 CB ARG A 8 2.067 -4.784 -4.136 1.00 0.00 C ATOM 116 CG ARG A 8 1.103 -5.524 -5.078 1.00 0.00 C ATOM 117 CD ARG A 8 -0.106 -4.647 -5.429 1.00 0.00 C ATOM 118 NE ARG A 8 0.294 -3.446 -6.178 1.00 0.00 N ATOM 119 CZ ARG A 8 -0.554 -2.519 -6.640 1.00 0.00 C ATOM 120 NH1 ARG A 8 -1.867 -2.642 -6.438 1.00 0.00 N ATOM 121 NH2 ARG A 8 -0.084 -1.463 -7.304 1.00 0.00 N ATOM 0 H ARG A 8 2.688 -7.681 -3.153 1.00 0.00 H new ATOM 0 HA ARG A 8 3.654 -6.145 -4.423 1.00 0.00 H new ATOM 0 HB2 ARG A 8 1.501 -4.340 -3.317 1.00 0.00 H new ATOM 0 HB3 ARG A 8 2.542 -3.965 -4.677 1.00 0.00 H new ATOM 0 HG2 ARG A 8 1.627 -5.808 -5.990 1.00 0.00 H new ATOM 0 HG3 ARG A 8 0.763 -6.446 -4.605 1.00 0.00 H new ATOM 0 HD2 ARG A 8 -0.816 -5.225 -6.020 1.00 0.00 H new ATOM 0 HD3 ARG A 8 -0.619 -4.351 -4.514 1.00 0.00 H new ATOM 0 HE ARG A 8 1.289 -3.310 -6.358 1.00 0.00 H new ATOM 0 HH11 ARG A 8 -2.231 -3.447 -5.928 1.00 0.00 H new ATOM 0 HH12 ARG A 8 -2.506 -1.931 -6.793 1.00 0.00 H new ATOM 0 HH21 ARG A 8 0.919 -1.363 -7.459 1.00 0.00 H new ATOM 0 HH22 ARG A 8 -0.728 -0.755 -7.657 1.00 0.00 H new ATOM 135 N SER A 9 5.505 -5.158 -3.132 1.00 0.00 N ATOM 136 CA SER A 9 6.632 -4.559 -2.431 1.00 0.00 C ATOM 137 C SER A 9 6.751 -3.061 -2.736 1.00 0.00 C ATOM 138 O SER A 9 7.471 -2.663 -3.650 1.00 0.00 O ATOM 139 CB SER A 9 7.900 -5.318 -2.838 1.00 0.00 C ATOM 140 OG SER A 9 7.670 -6.711 -2.727 1.00 0.00 O ATOM 0 H SER A 9 5.775 -5.727 -3.934 1.00 0.00 H new ATOM 0 HA SER A 9 6.483 -4.639 -1.354 1.00 0.00 H new ATOM 0 HB2 SER A 9 8.176 -5.064 -3.861 1.00 0.00 H new ATOM 0 HB3 SER A 9 8.734 -5.024 -2.200 1.00 0.00 H new ATOM 0 HG SER A 9 8.479 -7.198 -2.989 1.00 0.00 H new ATOM 146 N PHE A 10 6.053 -2.224 -1.968 1.00 0.00 N ATOM 147 CA PHE A 10 6.077 -0.779 -2.138 1.00 0.00 C ATOM 148 C PHE A 10 7.371 -0.204 -1.566 1.00 0.00 C ATOM 149 O PHE A 10 7.589 -0.225 -0.357 1.00 0.00 O ATOM 150 CB PHE A 10 4.867 -0.146 -1.452 1.00 0.00 C ATOM 151 CG PHE A 10 3.546 -0.570 -2.059 1.00 0.00 C ATOM 152 CD1 PHE A 10 3.144 -0.045 -3.300 1.00 0.00 C ATOM 153 CD2 PHE A 10 2.806 -1.608 -1.470 1.00 0.00 C ATOM 154 CE1 PHE A 10 2.026 -0.582 -3.961 1.00 0.00 C ATOM 155 CE2 PHE A 10 1.666 -2.117 -2.105 1.00 0.00 C ATOM 156 CZ PHE A 10 1.297 -1.627 -3.369 1.00 0.00 C ATOM 0 H PHE A 10 5.452 -2.537 -1.206 1.00 0.00 H new ATOM 0 HA PHE A 10 6.033 -0.550 -3.203 1.00 0.00 H new ATOM 0 HB2 PHE A 10 4.876 -0.413 -0.395 1.00 0.00 H new ATOM 0 HB3 PHE A 10 4.953 0.939 -1.507 1.00 0.00 H new ATOM 0 HD1 PHE A 10 3.694 0.771 -3.745 1.00 0.00 H new ATOM 0 HD2 PHE A 10 3.118 -2.017 -0.520 1.00 0.00 H new ATOM 0 HE1 PHE A 10 1.728 -0.192 -4.923 1.00 0.00 H new ATOM 0 HE2 PHE A 10 1.074 -2.882 -1.625 1.00 0.00 H new ATOM 0 HZ PHE A 10 0.451 -2.055 -3.887 1.00 0.00 H new ATOM 166 N VAL A 11 8.223 0.310 -2.452 1.00 0.00 N ATOM 167 CA VAL A 11 9.514 0.901 -2.127 1.00 0.00 C ATOM 168 C VAL A 11 9.457 1.891 -0.958 1.00 0.00 C ATOM 169 O VAL A 11 10.341 1.875 -0.105 1.00 0.00 O ATOM 170 CB VAL A 11 10.134 1.536 -3.388 1.00 0.00 C ATOM 171 CG1 VAL A 11 10.491 0.444 -4.402 1.00 0.00 C ATOM 172 CG2 VAL A 11 9.225 2.565 -4.081 1.00 0.00 C ATOM 0 H VAL A 11 8.023 0.325 -3.452 1.00 0.00 H new ATOM 0 HA VAL A 11 10.160 0.094 -1.782 1.00 0.00 H new ATOM 0 HB VAL A 11 11.021 2.068 -3.044 1.00 0.00 H new ATOM 0 HG11 VAL A 11 10.928 0.901 -5.290 1.00 0.00 H new ATOM 0 HG12 VAL A 11 11.209 -0.245 -3.957 1.00 0.00 H new ATOM 0 HG13 VAL A 11 9.590 -0.102 -4.681 1.00 0.00 H new ATOM 0 HG21 VAL A 11 9.732 2.966 -4.959 1.00 0.00 H new ATOM 0 HG22 VAL A 11 8.297 2.083 -4.387 1.00 0.00 H new ATOM 0 HG23 VAL A 11 9.001 3.377 -3.389 1.00 0.00 H new ATOM 182 N GLU A 12 8.431 2.750 -0.922 1.00 0.00 N ATOM 183 CA GLU A 12 8.268 3.765 0.112 1.00 0.00 C ATOM 184 C GLU A 12 6.925 3.654 0.828 1.00 0.00 C ATOM 185 O GLU A 12 5.933 3.155 0.293 1.00 0.00 O ATOM 186 CB GLU A 12 8.347 5.165 -0.504 1.00 0.00 C ATOM 187 CG GLU A 12 9.715 5.506 -1.094 1.00 0.00 C ATOM 188 CD GLU A 12 9.722 6.868 -1.792 1.00 0.00 C ATOM 189 OE1 GLU A 12 8.913 7.732 -1.384 1.00 0.00 O ATOM 190 OE2 GLU A 12 10.535 7.017 -2.730 1.00 0.00 O ATOM 0 H GLU A 12 7.686 2.756 -1.619 1.00 0.00 H new ATOM 0 HA GLU A 12 9.071 3.602 0.831 1.00 0.00 H new ATOM 0 HB2 GLU A 12 7.593 5.250 -1.287 1.00 0.00 H new ATOM 0 HB3 GLU A 12 8.098 5.902 0.260 1.00 0.00 H new ATOM 0 HG2 GLU A 12 10.462 5.503 -0.300 1.00 0.00 H new ATOM 0 HG3 GLU A 12 10.004 4.733 -1.806 1.00 0.00 H new ATOM 197 N LYS A 13 6.907 4.185 2.053 1.00 0.00 N ATOM 198 CA LYS A 13 5.715 4.259 2.879 1.00 0.00 C ATOM 199 C LYS A 13 4.673 5.153 2.197 1.00 0.00 C ATOM 200 O LYS A 13 3.473 4.987 2.403 1.00 0.00 O ATOM 201 CB LYS A 13 6.087 4.747 4.288 1.00 0.00 C ATOM 202 CG LYS A 13 6.624 6.187 4.332 1.00 0.00 C ATOM 203 CD LYS A 13 6.918 6.598 5.779 1.00 0.00 C ATOM 204 CE LYS A 13 7.442 8.038 5.837 1.00 0.00 C ATOM 205 NZ LYS A 13 7.660 8.471 7.228 1.00 0.00 N ATOM 0 H LYS A 13 7.735 4.579 2.499 1.00 0.00 H new ATOM 0 HA LYS A 13 5.269 3.271 2.992 1.00 0.00 H new ATOM 0 HB2 LYS A 13 5.208 4.679 4.928 1.00 0.00 H new ATOM 0 HB3 LYS A 13 6.839 4.077 4.706 1.00 0.00 H new ATOM 0 HG2 LYS A 13 7.532 6.263 3.733 1.00 0.00 H new ATOM 0 HG3 LYS A 13 5.895 6.868 3.894 1.00 0.00 H new ATOM 0 HD2 LYS A 13 6.012 6.511 6.378 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.653 5.920 6.213 1.00 0.00 H new ATOM 0 HE2 LYS A 13 8.376 8.110 5.280 1.00 0.00 H new ATOM 0 HE3 LYS A 13 6.730 8.706 5.353 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 8.014 9.449 7.236 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 6.762 8.424 7.751 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 8.357 7.846 7.681 1.00 0.00 H new ATOM 219 N SER A 14 5.133 6.095 1.364 1.00 0.00 N ATOM 220 CA SER A 14 4.275 6.999 0.620 1.00 0.00 C ATOM 221 C SER A 14 3.474 6.147 -0.359 1.00 0.00 C ATOM 222 O SER A 14 2.247 6.199 -0.387 1.00 0.00 O ATOM 223 CB SER A 14 5.171 8.007 -0.105 1.00 0.00 C ATOM 224 OG SER A 14 6.275 7.300 -0.641 1.00 0.00 O ATOM 0 H SER A 14 6.127 6.245 1.192 1.00 0.00 H new ATOM 0 HA SER A 14 3.586 7.553 1.258 1.00 0.00 H new ATOM 0 HB2 SER A 14 4.617 8.508 -0.899 1.00 0.00 H new ATOM 0 HB3 SER A 14 5.511 8.780 0.584 1.00 0.00 H new ATOM 0 HG SER A 14 7.028 7.915 -0.765 1.00 0.00 H new ATOM 230 N ALA A 15 4.191 5.344 -1.147 1.00 0.00 N ATOM 231 CA ALA A 15 3.609 4.424 -2.109 1.00 0.00 C ATOM 232 C ALA A 15 2.649 3.461 -1.404 1.00 0.00 C ATOM 233 O ALA A 15 1.556 3.222 -1.907 1.00 0.00 O ATOM 234 CB ALA A 15 4.711 3.690 -2.877 1.00 0.00 C ATOM 0 H ALA A 15 5.211 5.319 -1.129 1.00 0.00 H new ATOM 0 HA ALA A 15 3.027 4.984 -2.841 1.00 0.00 H new ATOM 0 HB1 ALA A 15 4.260 3.004 -3.594 1.00 0.00 H new ATOM 0 HB2 ALA A 15 5.329 4.414 -3.407 1.00 0.00 H new ATOM 0 HB3 ALA A 15 5.330 3.128 -2.177 1.00 0.00 H new ATOM 240 N LEU A 16 3.026 2.917 -0.241 1.00 0.00 N ATOM 241 CA LEU A 16 2.181 2.030 0.523 1.00 0.00 C ATOM 242 C LEU A 16 0.876 2.755 0.876 1.00 0.00 C ATOM 243 O LEU A 16 -0.219 2.268 0.594 1.00 0.00 O ATOM 244 CB LEU A 16 2.996 1.627 1.760 1.00 0.00 C ATOM 245 CG LEU A 16 2.515 0.389 2.506 1.00 0.00 C ATOM 246 CD1 LEU A 16 1.060 0.483 2.933 1.00 0.00 C ATOM 247 CD2 LEU A 16 2.637 -0.869 1.662 1.00 0.00 C ATOM 0 H LEU A 16 3.935 3.089 0.188 1.00 0.00 H new ATOM 0 HA LEU A 16 1.893 1.134 -0.027 1.00 0.00 H new ATOM 0 HB2 LEU A 16 4.028 1.462 1.452 1.00 0.00 H new ATOM 0 HB3 LEU A 16 3.001 2.466 2.456 1.00 0.00 H new ATOM 0 HG LEU A 16 3.160 0.335 3.383 1.00 0.00 H new ATOM 0 HD11 LEU A 16 0.776 -0.428 3.459 1.00 0.00 H new ATOM 0 HD12 LEU A 16 0.929 1.340 3.594 1.00 0.00 H new ATOM 0 HD13 LEU A 16 0.429 0.605 2.052 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.283 -1.727 2.234 1.00 0.00 H new ATOM 0 HD22 LEU A 16 2.036 -0.761 0.759 1.00 0.00 H new ATOM 0 HD23 LEU A 16 3.680 -1.023 1.387 1.00 0.00 H new ATOM 259 N SER A 17 0.984 3.938 1.486 1.00 0.00 N ATOM 260 CA SER A 17 -0.181 4.724 1.859 1.00 0.00 C ATOM 261 C SER A 17 -1.052 4.984 0.630 1.00 0.00 C ATOM 262 O SER A 17 -2.265 4.802 0.677 1.00 0.00 O ATOM 263 CB SER A 17 0.257 6.035 2.522 1.00 0.00 C ATOM 264 OG SER A 17 1.109 5.772 3.621 1.00 0.00 O ATOM 0 H SER A 17 1.875 4.370 1.731 1.00 0.00 H new ATOM 0 HA SER A 17 -0.776 4.166 2.582 1.00 0.00 H new ATOM 0 HB2 SER A 17 0.773 6.662 1.796 1.00 0.00 H new ATOM 0 HB3 SER A 17 -0.619 6.590 2.858 1.00 0.00 H new ATOM 0 HG SER A 17 2.004 5.543 3.294 1.00 0.00 H new ATOM 270 N ARG A 18 -0.429 5.391 -0.480 1.00 0.00 N ATOM 271 CA ARG A 18 -1.125 5.633 -1.732 1.00 0.00 C ATOM 272 C ARG A 18 -1.850 4.356 -2.161 1.00 0.00 C ATOM 273 O ARG A 18 -2.998 4.415 -2.600 1.00 0.00 O ATOM 274 CB ARG A 18 -0.134 6.114 -2.801 1.00 0.00 C ATOM 275 CG ARG A 18 -0.850 6.513 -4.098 1.00 0.00 C ATOM 276 CD ARG A 18 0.161 6.967 -5.154 1.00 0.00 C ATOM 277 NE ARG A 18 -0.516 7.315 -6.410 1.00 0.00 N ATOM 278 CZ ARG A 18 0.107 7.643 -7.549 1.00 0.00 C ATOM 279 NH1 ARG A 18 1.440 7.691 -7.602 1.00 0.00 N ATOM 280 NH2 ARG A 18 -0.605 7.922 -8.641 1.00 0.00 N ATOM 0 H ARG A 18 0.576 5.560 -0.528 1.00 0.00 H new ATOM 0 HA ARG A 18 -1.869 6.419 -1.601 1.00 0.00 H new ATOM 0 HB2 ARG A 18 0.429 6.966 -2.419 1.00 0.00 H new ATOM 0 HB3 ARG A 18 0.587 5.324 -3.011 1.00 0.00 H new ATOM 0 HG2 ARG A 18 -1.425 5.668 -4.477 1.00 0.00 H new ATOM 0 HG3 ARG A 18 -1.559 7.316 -3.896 1.00 0.00 H new ATOM 0 HD2 ARG A 18 0.717 7.829 -4.785 1.00 0.00 H new ATOM 0 HD3 ARG A 18 0.886 6.173 -5.334 1.00 0.00 H new ATOM 0 HE ARG A 18 -1.536 7.306 -6.415 1.00 0.00 H new ATOM 0 HH11 ARG A 18 1.991 7.477 -6.771 1.00 0.00 H new ATOM 0 HH12 ARG A 18 1.907 7.942 -8.473 1.00 0.00 H new ATOM 0 HH21 ARG A 18 -1.624 7.886 -8.609 1.00 0.00 H new ATOM 0 HH22 ARG A 18 -0.131 8.172 -9.509 1.00 0.00 H new ATOM 294 N HIS A 19 -1.206 3.191 -2.028 1.00 0.00 N ATOM 295 CA HIS A 19 -1.832 1.938 -2.394 1.00 0.00 C ATOM 296 C HIS A 19 -3.098 1.721 -1.566 1.00 0.00 C ATOM 297 O HIS A 19 -4.073 1.198 -2.097 1.00 0.00 O ATOM 298 CB HIS A 19 -0.811 0.809 -2.319 1.00 0.00 C ATOM 299 CG HIS A 19 -1.454 -0.532 -2.483 1.00 0.00 C ATOM 300 ND1 HIS A 19 -2.156 -0.979 -3.578 1.00 0.00 N ATOM 301 CD2 HIS A 19 -1.628 -1.429 -1.472 1.00 0.00 C ATOM 302 CE1 HIS A 19 -2.748 -2.132 -3.224 1.00 0.00 C ATOM 303 NE2 HIS A 19 -2.462 -2.431 -1.950 1.00 0.00 N ATOM 0 H HIS A 19 -0.255 3.101 -1.670 1.00 0.00 H new ATOM 0 HA HIS A 19 -2.168 1.959 -3.431 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -0.057 0.948 -3.094 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -0.294 0.850 -1.360 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.216 -0.521 -4.488 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -1.197 -1.371 -0.483 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -3.367 -2.733 -3.874 1.00 0.00 H new ATOM 311 N GLN A 20 -3.148 2.143 -0.295 1.00 0.00 N ATOM 312 CA GLN A 20 -4.383 2.027 0.467 1.00 0.00 C ATOM 313 C GLN A 20 -5.554 2.841 -0.110 1.00 0.00 C ATOM 314 O GLN A 20 -6.653 2.817 0.447 1.00 0.00 O ATOM 315 CB GLN A 20 -4.119 2.275 1.951 1.00 0.00 C ATOM 316 CG GLN A 20 -3.119 1.253 2.495 1.00 0.00 C ATOM 317 CD GLN A 20 -3.547 -0.189 2.281 1.00 0.00 C ATOM 318 OE1 GLN A 20 -4.248 -0.783 3.093 1.00 0.00 O ATOM 319 NE2 GLN A 20 -3.112 -0.740 1.161 1.00 0.00 N ATOM 0 H GLN A 20 -2.365 2.557 0.211 1.00 0.00 H new ATOM 0 HA GLN A 20 -4.730 0.998 0.370 1.00 0.00 H new ATOM 0 HB2 GLN A 20 -3.731 3.284 2.094 1.00 0.00 H new ATOM 0 HB3 GLN A 20 -5.053 2.211 2.508 1.00 0.00 H new ATOM 0 HG2 GLN A 20 -2.153 1.412 2.016 1.00 0.00 H new ATOM 0 HG3 GLN A 20 -2.978 1.427 3.562 1.00 0.00 H new ATOM 0 HE21 GLN A 20 -2.531 -0.201 0.519 1.00 0.00 H new ATOM 0 HE22 GLN A 20 -3.357 -1.705 0.938 1.00 0.00 H new ATOM 328 N ARG A 21 -5.370 3.530 -1.246 1.00 0.00 N ATOM 329 CA ARG A 21 -6.483 4.131 -1.961 1.00 0.00 C ATOM 330 C ARG A 21 -7.427 2.977 -2.353 1.00 0.00 C ATOM 331 O ARG A 21 -8.635 3.177 -2.440 1.00 0.00 O ATOM 332 CB ARG A 21 -5.970 4.897 -3.188 1.00 0.00 C ATOM 333 CG ARG A 21 -7.090 5.677 -3.887 1.00 0.00 C ATOM 334 CD ARG A 21 -6.549 6.381 -5.135 1.00 0.00 C ATOM 335 NE ARG A 21 -7.585 7.222 -5.751 1.00 0.00 N ATOM 336 CZ ARG A 21 -7.476 7.823 -6.944 1.00 0.00 C ATOM 337 NH1 ARG A 21 -6.377 7.669 -7.684 1.00 0.00 N ATOM 338 NH2 ARG A 21 -8.474 8.583 -7.395 1.00 0.00 N ATOM 0 H ARG A 21 -4.459 3.679 -1.681 1.00 0.00 H new ATOM 0 HA ARG A 21 -7.017 4.856 -1.347 1.00 0.00 H new ATOM 0 HB2 ARG A 21 -5.184 5.587 -2.882 1.00 0.00 H new ATOM 0 HB3 ARG A 21 -5.522 4.196 -3.892 1.00 0.00 H new ATOM 0 HG2 ARG A 21 -7.896 4.998 -4.165 1.00 0.00 H new ATOM 0 HG3 ARG A 21 -7.513 6.411 -3.202 1.00 0.00 H new ATOM 0 HD2 ARG A 21 -5.688 6.994 -4.868 1.00 0.00 H new ATOM 0 HD3 ARG A 21 -6.201 5.639 -5.854 1.00 0.00 H new ATOM 0 HE ARG A 21 -8.452 7.359 -5.232 1.00 0.00 H new ATOM 0 HH11 ARG A 21 -5.610 7.090 -7.343 1.00 0.00 H new ATOM 0 HH12 ARG A 21 -6.304 8.131 -8.591 1.00 0.00 H new ATOM 0 HH21 ARG A 21 -9.316 8.705 -6.833 1.00 0.00 H new ATOM 0 HH22 ARG A 21 -8.395 9.042 -8.302 1.00 0.00 H new ATOM 352 N VAL A 22 -6.877 1.767 -2.558 1.00 0.00 N ATOM 353 CA VAL A 22 -7.640 0.556 -2.826 1.00 0.00 C ATOM 354 C VAL A 22 -7.819 -0.153 -1.470 1.00 0.00 C ATOM 355 O VAL A 22 -6.976 -0.028 -0.583 1.00 0.00 O ATOM 356 CB VAL A 22 -7.013 -0.321 -3.946 1.00 0.00 C ATOM 357 CG1 VAL A 22 -5.747 0.224 -4.610 1.00 0.00 C ATOM 358 CG2 VAL A 22 -6.618 -1.726 -3.489 1.00 0.00 C ATOM 0 H VAL A 22 -5.869 1.611 -2.540 1.00 0.00 H new ATOM 0 HA VAL A 22 -8.620 0.789 -3.242 1.00 0.00 H new ATOM 0 HB VAL A 22 -7.840 -0.323 -4.656 1.00 0.00 H new ATOM 0 HG11 VAL A 22 -5.406 -0.476 -5.373 1.00 0.00 H new ATOM 0 HG12 VAL A 22 -5.964 1.187 -5.072 1.00 0.00 H new ATOM 0 HG13 VAL A 22 -4.967 0.350 -3.859 1.00 0.00 H new ATOM 0 HG21 VAL A 22 -6.189 -2.274 -4.328 1.00 0.00 H new ATOM 0 HG22 VAL A 22 -5.883 -1.655 -2.688 1.00 0.00 H new ATOM 0 HG23 VAL A 22 -7.501 -2.252 -3.126 1.00 0.00 H new ATOM 368 N HIS A 23 -8.927 -0.881 -1.304 1.00 0.00 N ATOM 369 CA HIS A 23 -9.353 -1.616 -0.111 1.00 0.00 C ATOM 370 C HIS A 23 -9.696 -0.687 1.045 1.00 0.00 C ATOM 371 O HIS A 23 -10.836 -0.658 1.503 1.00 0.00 O ATOM 372 CB HIS A 23 -8.388 -2.695 0.426 1.00 0.00 C ATOM 373 CG HIS A 23 -7.184 -3.075 -0.381 1.00 0.00 C ATOM 374 ND1 HIS A 23 -7.174 -4.061 -1.338 1.00 0.00 N ATOM 375 CD2 HIS A 23 -5.884 -2.767 -0.056 1.00 0.00 C ATOM 376 CE1 HIS A 23 -5.893 -4.336 -1.612 1.00 0.00 C ATOM 377 NE2 HIS A 23 -5.076 -3.619 -0.831 1.00 0.00 N ATOM 0 H HIS A 23 -9.603 -0.979 -2.062 1.00 0.00 H new ATOM 0 HA HIS A 23 -10.232 -2.142 -0.484 1.00 0.00 H new ATOM 0 HB2 HIS A 23 -8.035 -2.361 1.402 1.00 0.00 H new ATOM 0 HB3 HIS A 23 -8.970 -3.602 0.591 1.00 0.00 H new ATOM 0 HD1 HIS A 23 -7.991 -4.502 -1.761 1.00 0.00 H new ATOM 0 HD2 HIS A 23 -5.551 -2.022 0.651 1.00 0.00 H new ATOM 0 HE1 HIS A 23 -5.563 -5.041 -2.361 1.00 0.00 H new ATOM 385 N LYS A 24 -8.694 0.049 1.534 1.00 0.00 N ATOM 386 CA LYS A 24 -8.869 0.899 2.699 1.00 0.00 C ATOM 387 C LYS A 24 -9.784 2.094 2.439 1.00 0.00 C ATOM 388 O LYS A 24 -10.298 2.725 3.359 1.00 0.00 O ATOM 389 CB LYS A 24 -7.521 1.296 3.308 1.00 0.00 C ATOM 390 CG LYS A 24 -7.578 1.654 4.800 1.00 0.00 C ATOM 391 CD LYS A 24 -8.021 0.468 5.671 1.00 0.00 C ATOM 392 CE LYS A 24 -7.806 0.737 7.164 1.00 0.00 C ATOM 393 NZ LYS A 24 -6.375 0.783 7.513 1.00 0.00 N ATOM 0 H LYS A 24 -7.755 0.068 1.136 1.00 0.00 H new ATOM 0 HA LYS A 24 -9.392 0.304 3.448 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.818 0.474 3.171 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.125 2.149 2.757 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -6.595 1.994 5.127 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.268 2.485 4.945 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.075 0.259 5.489 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -7.464 -0.423 5.380 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -8.276 1.683 7.434 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -8.297 -0.041 7.748 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -6.268 0.728 8.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -5.884 -0.020 7.071 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -5.962 1.673 7.169 1.00 0.00 H new ATOM 407 N ASN A 25 -9.972 2.372 1.158 1.00 0.00 N ATOM 408 CA ASN A 25 -10.786 3.425 0.581 1.00 0.00 C ATOM 409 C ASN A 25 -11.367 2.860 -0.716 1.00 0.00 C ATOM 410 O ASN A 25 -11.030 1.747 -1.121 1.00 0.00 O ATOM 411 CB ASN A 25 -9.947 4.684 0.301 1.00 0.00 C ATOM 412 CG ASN A 25 -9.285 5.270 1.542 1.00 0.00 C ATOM 413 OD1 ASN A 25 -9.839 6.154 2.187 1.00 0.00 O ATOM 414 ND2 ASN A 25 -8.087 4.799 1.881 1.00 0.00 N ATOM 0 H ASN A 25 -9.517 1.816 0.434 1.00 0.00 H new ATOM 0 HA ASN A 25 -11.576 3.726 1.269 1.00 0.00 H new ATOM 0 HB2 ASN A 25 -9.176 4.440 -0.430 1.00 0.00 H new ATOM 0 HB3 ASN A 25 -10.586 5.442 -0.151 1.00 0.00 H new ATOM 0 HD21 ASN A 25 -7.604 5.174 2.697 1.00 0.00 H new ATOM 0 HD22 ASN A 25 -7.652 4.063 1.324 1.00 0.00 H new HETATM 421 N NH2 A 26 -12.245 3.612 -1.375 1.00 0.00 N TER 424 NH2 A 26 HETATM 425 ZN ZN A 27 -3.118 -3.955 -0.894 1.00 0.00 ZN