USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 198 hydrogens (7 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 6 DPR H : A 6 DPR N : A 5 CYS C :(H bumps) USER MOD Set 1.1: A 2 SER OG : rot -105:sc= 0.0359 USER MOD Set 1.2: A 11 THR OG1 : rot 180:sc= 0.398 USER MOD Single : A 1 CYS N :NH3+ 154:sc= 0.269 (180deg=0.0685) USER MOD Single : A 3 TYR OH : rot 180:sc= 0.958 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -0.722 K(o=-0.72,f=0) USER MOD Single : A 9 THR OG1 : rot 180:sc= 0 USER MOD Single : A 10 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 28:sc= 0.119 USER MOD Single : A 19 LYS NZ :NH3+ -178:sc= 1.16 (180deg=1.07) USER MOD Single : A 20 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0827) USER MOD Single : A 21 MET CE :methyl 163:sc= -0.126 (180deg=-0.514) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ 166:sc= -0.0102 (180deg=-0.179) USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 1 -3.517 -4.860 4.972 1.00 0.00 N ATOM 2 CA CYS A 1 -2.439 -4.003 4.528 1.00 0.00 C ATOM 3 C CYS A 1 -2.969 -2.700 3.949 1.00 0.00 C ATOM 4 O CYS A 1 -3.457 -2.663 2.803 1.00 0.00 O ATOM 5 CB CYS A 1 -1.570 -4.721 3.497 1.00 0.00 C ATOM 6 SG CYS A 1 -0.413 -5.998 4.148 1.00 0.00 S ATOM 0 H1 CYS A 1 -3.206 -5.852 4.943 1.00 0.00 H new ATOM 0 H2 CYS A 1 -3.782 -4.608 5.946 1.00 0.00 H new ATOM 0 H3 CYS A 1 -4.339 -4.736 4.347 1.00 0.00 H new ATOM 0 HA CYS A 1 -1.829 -3.764 5.399 1.00 0.00 H new ATOM 0 HB2 CYS A 1 -2.227 -5.195 2.767 1.00 0.00 H new ATOM 0 HB3 CYS A 1 -0.986 -3.972 2.961 1.00 0.00 H new ATOM 13 N SER A 2 -2.896 -1.637 4.723 1.00 0.00 N ATOM 14 CA SER A 2 -3.325 -0.354 4.257 1.00 0.00 C ATOM 15 C SER A 2 -2.233 0.679 4.477 1.00 0.00 C ATOM 16 O SER A 2 -1.493 0.637 5.461 1.00 0.00 O ATOM 17 CB SER A 2 -4.631 0.080 4.920 1.00 0.00 C ATOM 18 OG SER A 2 -5.676 -0.860 4.669 1.00 0.00 O ATOM 0 H SER A 2 -2.541 -1.646 5.679 1.00 0.00 H new ATOM 0 HA SER A 2 -3.519 -0.434 3.187 1.00 0.00 H new ATOM 0 HB2 SER A 2 -4.480 0.181 5.995 1.00 0.00 H new ATOM 0 HB3 SER A 2 -4.923 1.061 4.545 1.00 0.00 H new ATOM 0 HG SER A 2 -6.297 -0.490 4.008 1.00 0.00 H new ATOM 24 N TYR A 3 -2.130 1.557 3.553 1.00 0.00 N ATOM 25 CA TYR A 3 -1.179 2.626 3.554 1.00 0.00 C ATOM 26 C TYR A 3 -1.951 3.932 3.693 1.00 0.00 C ATOM 27 O TYR A 3 -3.125 3.989 3.357 1.00 0.00 O ATOM 28 CB TYR A 3 -0.372 2.579 2.229 1.00 0.00 C ATOM 29 CG TYR A 3 0.501 3.782 1.971 1.00 0.00 C ATOM 30 CD1 TYR A 3 0.111 4.750 1.057 1.00 0.00 C ATOM 31 CD2 TYR A 3 1.688 3.970 2.656 1.00 0.00 C ATOM 32 CE1 TYR A 3 0.872 5.864 0.834 1.00 0.00 C ATOM 33 CE2 TYR A 3 2.461 5.086 2.434 1.00 0.00 C ATOM 34 CZ TYR A 3 2.049 6.032 1.529 1.00 0.00 C ATOM 35 OH TYR A 3 2.818 7.147 1.317 1.00 0.00 O ATOM 0 H TYR A 3 -2.732 1.559 2.730 1.00 0.00 H new ATOM 0 HA TYR A 3 -0.474 2.540 4.380 1.00 0.00 H new ATOM 0 HB2 TYR A 3 0.256 1.688 2.235 1.00 0.00 H new ATOM 0 HB3 TYR A 3 -1.071 2.471 1.399 1.00 0.00 H new ATOM 0 HD1 TYR A 3 -0.812 4.621 0.511 1.00 0.00 H new ATOM 0 HD2 TYR A 3 2.012 3.231 3.374 1.00 0.00 H new ATOM 0 HE1 TYR A 3 0.552 6.607 0.118 1.00 0.00 H new ATOM 0 HE2 TYR A 3 3.389 5.217 2.970 1.00 0.00 H new ATOM 0 HH TYR A 3 3.613 7.109 1.888 1.00 0.00 H new ATOM 45 N THR A 4 -1.340 4.945 4.204 1.00 0.00 N ATOM 46 CA THR A 4 -2.006 6.195 4.335 1.00 0.00 C ATOM 47 C THR A 4 -1.399 7.211 3.388 1.00 0.00 C ATOM 48 O THR A 4 -0.219 7.551 3.491 1.00 0.00 O ATOM 49 CB THR A 4 -1.935 6.704 5.769 1.00 0.00 C ATOM 50 OG1 THR A 4 -2.430 5.685 6.660 1.00 0.00 O ATOM 51 CG2 THR A 4 -2.777 7.948 5.928 1.00 0.00 C ATOM 0 H THR A 4 -0.377 4.932 4.539 1.00 0.00 H new ATOM 0 HA THR A 4 -3.055 6.051 4.078 1.00 0.00 H new ATOM 0 HB THR A 4 -0.898 6.942 6.007 1.00 0.00 H new ATOM 0 HG1 THR A 4 -2.384 6.008 7.584 1.00 0.00 H new ATOM 0 HG21 THR A 4 -2.716 8.299 6.958 1.00 0.00 H new ATOM 0 HG22 THR A 4 -2.409 8.724 5.257 1.00 0.00 H new ATOM 0 HG23 THR A 4 -3.814 7.719 5.684 1.00 0.00 H new ATOM 59 N CYS A 5 -2.193 7.660 2.467 1.00 0.00 N ATOM 60 CA CYS A 5 -1.780 8.630 1.505 1.00 0.00 C ATOM 61 C CYS A 5 -2.580 9.893 1.765 1.00 0.00 C ATOM 62 O CYS A 5 -3.724 10.018 1.302 1.00 0.00 O ATOM 63 CB CYS A 5 -2.034 8.094 0.092 1.00 0.00 C ATOM 64 SG CYS A 5 -1.386 9.120 -1.256 1.00 0.00 S ATOM 0 H CYS A 5 -3.161 7.357 2.362 1.00 0.00 H new ATOM 0 HA CYS A 5 -0.714 8.844 1.588 1.00 0.00 H new ATOM 0 HB2 CYS A 5 -1.593 7.100 0.014 1.00 0.00 H new ATOM 0 HB3 CYS A 5 -3.109 7.978 -0.047 1.00 0.00 H new HETATM 69 N DPR A 6 -2.013 10.846 2.522 1.00 0.00 N HETATM 70 CA DPR A 6 -2.747 12.025 2.981 1.00 0.00 C HETATM 71 CB DPR A 6 -1.735 12.745 3.874 1.00 0.00 C HETATM 72 CG DPR A 6 -0.417 12.306 3.369 1.00 0.00 C HETATM 73 CD DPR A 6 -0.603 10.880 2.962 1.00 0.00 C HETATM 74 C DPR A 6 -3.952 11.580 3.818 1.00 0.00 C HETATM 75 O DPR A 6 -3.794 10.858 4.811 1.00 0.00 O HETATM 0 HG3 DPR A 6 -0.096 12.917 2.525 1.00 0.00 H new HETATM 0 HG2 DPR A 6 0.349 12.398 4.139 1.00 0.00 H new HETATM 0 HD3 DPR A 6 -0.421 10.196 3.791 1.00 0.00 H new HETATM 0 HD2 DPR A 6 0.078 10.596 2.160 1.00 0.00 H new HETATM 0 HB3 DPR A 6 -1.845 13.827 3.806 1.00 0.00 H new HETATM 0 HB2 DPR A 6 -1.868 12.476 4.922 1.00 0.00 H new HETATM 0 HA DPR A 6 -3.123 12.648 2.169 1.00 0.00 H new ATOM 83 N PRO A 7 -5.164 11.963 3.425 1.00 0.00 N ATOM 84 CA PRO A 7 -6.369 11.530 4.114 1.00 0.00 C ATOM 85 C PRO A 7 -6.906 10.199 3.556 1.00 0.00 C ATOM 86 O PRO A 7 -7.818 9.604 4.115 1.00 0.00 O ATOM 87 CB PRO A 7 -7.348 12.657 3.808 1.00 0.00 C ATOM 88 CG PRO A 7 -6.944 13.168 2.462 1.00 0.00 C ATOM 89 CD PRO A 7 -5.464 12.895 2.312 1.00 0.00 C ATOM 0 HA PRO A 7 -6.203 11.353 5.177 1.00 0.00 H new ATOM 0 HB2 PRO A 7 -8.376 12.295 3.800 1.00 0.00 H new ATOM 0 HB3 PRO A 7 -7.293 13.443 4.561 1.00 0.00 H new ATOM 0 HG2 PRO A 7 -7.510 12.670 1.675 1.00 0.00 H new ATOM 0 HG3 PRO A 7 -7.150 14.235 2.377 1.00 0.00 H new ATOM 0 HD2 PRO A 7 -5.235 12.449 1.344 1.00 0.00 H new ATOM 0 HD3 PRO A 7 -4.878 13.811 2.388 1.00 0.00 H new ATOM 97 N GLN A 8 -6.318 9.738 2.473 1.00 0.00 N ATOM 98 CA GLN A 8 -6.788 8.562 1.786 1.00 0.00 C ATOM 99 C GLN A 8 -6.123 7.316 2.326 1.00 0.00 C ATOM 100 O GLN A 8 -4.893 7.183 2.284 1.00 0.00 O ATOM 101 CB GLN A 8 -6.515 8.685 0.283 1.00 0.00 C ATOM 102 CG GLN A 8 -7.006 7.503 -0.550 1.00 0.00 C ATOM 103 CD GLN A 8 -6.669 7.623 -2.027 1.00 0.00 C ATOM 104 OE1 GLN A 8 -6.467 6.614 -2.715 1.00 0.00 O ATOM 105 NE2 GLN A 8 -6.646 8.828 -2.545 1.00 0.00 N ATOM 0 H GLN A 8 -5.499 10.171 2.046 1.00 0.00 H new ATOM 0 HA GLN A 8 -7.862 8.480 1.953 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -6.989 9.595 -0.086 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -5.442 8.800 0.130 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -6.567 6.585 -0.158 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -8.086 7.413 -0.438 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -6.816 9.641 -1.953 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -6.458 8.952 -3.540 1.00 0.00 H new ATOM 114 N THR A 9 -6.908 6.430 2.849 1.00 0.00 N ATOM 115 CA THR A 9 -6.411 5.166 3.279 1.00 0.00 C ATOM 116 C THR A 9 -6.355 4.263 2.068 1.00 0.00 C ATOM 117 O THR A 9 -7.379 3.856 1.511 1.00 0.00 O ATOM 118 CB THR A 9 -7.291 4.575 4.388 1.00 0.00 C ATOM 119 OG1 THR A 9 -7.467 5.572 5.412 1.00 0.00 O ATOM 120 CG2 THR A 9 -6.644 3.336 4.996 1.00 0.00 C ATOM 0 H THR A 9 -7.910 6.563 2.989 1.00 0.00 H new ATOM 0 HA THR A 9 -5.414 5.273 3.707 1.00 0.00 H new ATOM 0 HB THR A 9 -8.252 4.285 3.963 1.00 0.00 H new ATOM 0 HG1 THR A 9 -8.029 5.210 6.128 1.00 0.00 H new ATOM 0 HG21 THR A 9 -7.288 2.937 5.779 1.00 0.00 H new ATOM 0 HG22 THR A 9 -6.504 2.582 4.222 1.00 0.00 H new ATOM 0 HG23 THR A 9 -5.677 3.603 5.422 1.00 0.00 H new ATOM 128 N TYR A 10 -5.167 4.019 1.646 1.00 0.00 N ATOM 129 CA TYR A 10 -4.898 3.293 0.469 1.00 0.00 C ATOM 130 C TYR A 10 -4.741 1.835 0.824 1.00 0.00 C ATOM 131 O TYR A 10 -3.722 1.427 1.383 1.00 0.00 O ATOM 132 CB TYR A 10 -3.617 3.839 -0.159 1.00 0.00 C ATOM 133 CG TYR A 10 -3.348 3.324 -1.530 1.00 0.00 C ATOM 134 CD1 TYR A 10 -3.985 3.885 -2.603 1.00 0.00 C ATOM 135 CD2 TYR A 10 -2.460 2.290 -1.751 1.00 0.00 C ATOM 136 CE1 TYR A 10 -3.754 3.439 -3.883 1.00 0.00 C ATOM 137 CE2 TYR A 10 -2.214 1.828 -3.026 1.00 0.00 C ATOM 138 CZ TYR A 10 -2.867 2.409 -4.091 1.00 0.00 C ATOM 139 OH TYR A 10 -2.631 1.964 -5.364 1.00 0.00 O ATOM 0 H TYR A 10 -4.328 4.333 2.133 1.00 0.00 H new ATOM 0 HA TYR A 10 -5.714 3.395 -0.247 1.00 0.00 H new ATOM 0 HB2 TYR A 10 -3.677 4.927 -0.196 1.00 0.00 H new ATOM 0 HB3 TYR A 10 -2.774 3.588 0.484 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -4.683 4.694 -2.442 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.951 1.837 -0.913 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -4.265 3.894 -4.718 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -1.517 1.019 -3.188 1.00 0.00 H new ATOM 0 HH TYR A 10 -1.979 1.233 -5.339 1.00 0.00 H new ATOM 149 N THR A 11 -5.734 1.074 0.554 1.00 0.00 N ATOM 150 CA THR A 11 -5.697 -0.313 0.872 1.00 0.00 C ATOM 151 C THR A 11 -5.290 -1.095 -0.353 1.00 0.00 C ATOM 152 O THR A 11 -5.899 -0.978 -1.424 1.00 0.00 O ATOM 153 CB THR A 11 -7.057 -0.795 1.415 1.00 0.00 C ATOM 154 OG1 THR A 11 -7.488 0.104 2.464 1.00 0.00 O ATOM 155 CG2 THR A 11 -6.935 -2.204 1.990 1.00 0.00 C ATOM 0 H THR A 11 -6.596 1.388 0.108 1.00 0.00 H new ATOM 0 HA THR A 11 -4.961 -0.478 1.659 1.00 0.00 H new ATOM 0 HB THR A 11 -7.780 -0.807 0.599 1.00 0.00 H new ATOM 0 HG1 THR A 11 -8.353 -0.194 2.815 1.00 0.00 H new ATOM 0 HG21 THR A 11 -7.905 -2.528 2.369 1.00 0.00 H new ATOM 0 HG22 THR A 11 -6.604 -2.888 1.209 1.00 0.00 H new ATOM 0 HG23 THR A 11 -6.210 -2.203 2.804 1.00 0.00 H new ATOM 163 N PHE A 12 -4.246 -1.849 -0.209 1.00 0.00 N ATOM 164 CA PHE A 12 -3.750 -2.633 -1.281 1.00 0.00 C ATOM 165 C PHE A 12 -4.506 -3.950 -1.229 1.00 0.00 C ATOM 166 O PHE A 12 -4.603 -4.544 -0.151 1.00 0.00 O ATOM 167 CB PHE A 12 -2.255 -2.848 -1.088 1.00 0.00 C ATOM 168 CG PHE A 12 -1.522 -3.240 -2.330 1.00 0.00 C ATOM 169 CD1 PHE A 12 -0.981 -2.268 -3.138 1.00 0.00 C ATOM 170 CD2 PHE A 12 -1.365 -4.562 -2.684 1.00 0.00 C ATOM 171 CE1 PHE A 12 -0.296 -2.605 -4.285 1.00 0.00 C ATOM 172 CE2 PHE A 12 -0.683 -4.908 -3.829 1.00 0.00 C ATOM 173 CZ PHE A 12 -0.147 -3.929 -4.631 1.00 0.00 C ATOM 0 H PHE A 12 -3.717 -1.934 0.659 1.00 0.00 H new ATOM 0 HA PHE A 12 -3.892 -2.153 -2.249 1.00 0.00 H new ATOM 0 HB2 PHE A 12 -1.816 -1.931 -0.696 1.00 0.00 H new ATOM 0 HB3 PHE A 12 -2.106 -3.620 -0.334 1.00 0.00 H new ATOM 0 HD1 PHE A 12 -1.094 -1.228 -2.870 1.00 0.00 H new ATOM 0 HD2 PHE A 12 -1.782 -5.336 -2.056 1.00 0.00 H new ATOM 0 HE1 PHE A 12 0.123 -1.832 -4.912 1.00 0.00 H new ATOM 0 HE2 PHE A 12 -0.569 -5.948 -4.097 1.00 0.00 H new ATOM 0 HZ PHE A 12 0.389 -4.197 -5.529 1.00 0.00 H new ATOM 183 N PRO A 13 -5.078 -4.405 -2.360 1.00 0.00 N ATOM 184 CA PRO A 13 -5.922 -5.610 -2.402 1.00 0.00 C ATOM 185 C PRO A 13 -5.245 -6.844 -1.802 1.00 0.00 C ATOM 186 O PRO A 13 -5.825 -7.545 -0.954 1.00 0.00 O ATOM 187 CB PRO A 13 -6.192 -5.827 -3.900 1.00 0.00 C ATOM 188 CG PRO A 13 -5.256 -4.917 -4.615 1.00 0.00 C ATOM 189 CD PRO A 13 -4.958 -3.783 -3.680 1.00 0.00 C ATOM 0 HA PRO A 13 -6.825 -5.472 -1.807 1.00 0.00 H new ATOM 0 HB2 PRO A 13 -6.020 -6.866 -4.182 1.00 0.00 H new ATOM 0 HB3 PRO A 13 -7.228 -5.597 -4.148 1.00 0.00 H new ATOM 0 HG2 PRO A 13 -4.341 -5.442 -4.891 1.00 0.00 H new ATOM 0 HG3 PRO A 13 -5.703 -4.550 -5.539 1.00 0.00 H new ATOM 0 HD2 PRO A 13 -3.961 -3.375 -3.845 1.00 0.00 H new ATOM 0 HD3 PRO A 13 -5.663 -2.961 -3.805 1.00 0.00 H new ATOM 197 N THR A 14 -4.036 -7.085 -2.212 1.00 0.00 N ATOM 198 CA THR A 14 -3.303 -8.211 -1.773 1.00 0.00 C ATOM 199 C THR A 14 -2.247 -7.812 -0.739 1.00 0.00 C ATOM 200 O THR A 14 -1.228 -7.208 -1.063 1.00 0.00 O ATOM 201 CB THR A 14 -2.679 -8.915 -2.985 1.00 0.00 C ATOM 202 OG1 THR A 14 -2.052 -7.930 -3.840 1.00 0.00 O ATOM 203 CG2 THR A 14 -3.756 -9.634 -3.773 1.00 0.00 C ATOM 0 H THR A 14 -3.533 -6.490 -2.870 1.00 0.00 H new ATOM 0 HA THR A 14 -3.977 -8.909 -1.277 1.00 0.00 H new ATOM 0 HB THR A 14 -1.938 -9.635 -2.638 1.00 0.00 H new ATOM 0 HG1 THR A 14 -1.766 -7.164 -3.301 1.00 0.00 H new ATOM 0 HG21 THR A 14 -3.307 -10.132 -4.632 1.00 0.00 H new ATOM 0 HG22 THR A 14 -4.240 -10.375 -3.136 1.00 0.00 H new ATOM 0 HG23 THR A 14 -4.497 -8.913 -4.118 1.00 0.00 H new ATOM 211 N CYS A 15 -2.498 -8.160 0.498 1.00 0.00 N ATOM 212 CA CYS A 15 -1.628 -7.825 1.613 1.00 0.00 C ATOM 213 C CYS A 15 -0.297 -8.594 1.507 1.00 0.00 C ATOM 214 O CYS A 15 0.716 -8.222 2.124 1.00 0.00 O ATOM 215 CB CYS A 15 -2.371 -8.108 2.936 1.00 0.00 C ATOM 216 SG CYS A 15 -1.509 -7.682 4.501 1.00 0.00 S ATOM 0 H CYS A 15 -3.324 -8.693 0.770 1.00 0.00 H new ATOM 0 HA CYS A 15 -1.377 -6.765 1.588 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -3.316 -7.565 2.914 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -2.614 -9.170 2.964 1.00 0.00 H new ATOM 221 N GLU A 16 -0.298 -9.654 0.710 1.00 0.00 N ATOM 222 CA GLU A 16 0.907 -10.410 0.424 1.00 0.00 C ATOM 223 C GLU A 16 1.874 -9.490 -0.300 1.00 0.00 C ATOM 224 O GLU A 16 2.982 -9.207 0.172 1.00 0.00 O ATOM 225 CB GLU A 16 0.630 -11.610 -0.510 1.00 0.00 C ATOM 226 CG GLU A 16 -0.590 -12.459 -0.190 1.00 0.00 C ATOM 227 CD GLU A 16 -1.892 -11.867 -0.706 1.00 0.00 C ATOM 228 OE1 GLU A 16 -2.308 -12.214 -1.831 1.00 0.00 O ATOM 229 OE2 GLU A 16 -2.508 -11.043 -0.003 1.00 0.00 O ATOM 0 H GLU A 16 -1.133 -10.011 0.246 1.00 0.00 H new ATOM 0 HA GLU A 16 1.305 -10.784 1.367 1.00 0.00 H new ATOM 0 HB2 GLU A 16 0.524 -11.232 -1.527 1.00 0.00 H new ATOM 0 HB3 GLU A 16 1.507 -12.258 -0.501 1.00 0.00 H new ATOM 0 HG2 GLU A 16 -0.455 -13.451 -0.620 1.00 0.00 H new ATOM 0 HG3 GLU A 16 -0.661 -12.587 0.890 1.00 0.00 H new ATOM 236 N GLU A 17 1.394 -8.970 -1.403 1.00 0.00 N ATOM 237 CA GLU A 17 2.158 -8.129 -2.277 1.00 0.00 C ATOM 238 C GLU A 17 2.342 -6.747 -1.689 1.00 0.00 C ATOM 239 O GLU A 17 3.320 -6.108 -1.947 1.00 0.00 O ATOM 240 CB GLU A 17 1.486 -8.087 -3.641 1.00 0.00 C ATOM 241 CG GLU A 17 2.158 -7.205 -4.673 1.00 0.00 C ATOM 242 CD GLU A 17 1.554 -7.391 -6.026 1.00 0.00 C ATOM 243 OE1 GLU A 17 0.352 -7.190 -6.185 1.00 0.00 O ATOM 244 OE2 GLU A 17 2.281 -7.780 -6.964 1.00 0.00 O ATOM 0 H GLU A 17 0.438 -9.127 -1.721 1.00 0.00 H new ATOM 0 HA GLU A 17 3.159 -8.545 -2.396 1.00 0.00 H new ATOM 0 HB2 GLU A 17 1.437 -9.103 -4.034 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.459 -7.746 -3.510 1.00 0.00 H new ATOM 0 HG2 GLU A 17 2.070 -6.161 -4.374 1.00 0.00 H new ATOM 0 HG3 GLU A 17 3.222 -7.436 -4.713 1.00 0.00 H new ATOM 251 N ALA A 18 1.420 -6.325 -0.856 1.00 0.00 N ATOM 252 CA ALA A 18 1.487 -5.018 -0.200 1.00 0.00 C ATOM 253 C ALA A 18 2.746 -4.853 0.661 1.00 0.00 C ATOM 254 O ALA A 18 3.211 -3.731 0.896 1.00 0.00 O ATOM 255 CB ALA A 18 0.264 -4.807 0.642 1.00 0.00 C ATOM 0 H ALA A 18 0.596 -6.872 -0.606 1.00 0.00 H new ATOM 0 HA ALA A 18 1.534 -4.266 -0.987 1.00 0.00 H new ATOM 0 HB1 ALA A 18 0.320 -3.833 1.127 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -0.624 -4.847 0.011 1.00 0.00 H new ATOM 0 HB3 ALA A 18 0.206 -5.587 1.401 1.00 0.00 H new ATOM 261 N LYS A 19 3.297 -5.959 1.127 1.00 0.00 N ATOM 262 CA LYS A 19 4.512 -5.915 1.919 1.00 0.00 C ATOM 263 C LYS A 19 5.752 -5.946 1.024 1.00 0.00 C ATOM 264 O LYS A 19 6.886 -5.856 1.495 1.00 0.00 O ATOM 265 CB LYS A 19 4.544 -7.035 2.954 1.00 0.00 C ATOM 266 CG LYS A 19 3.431 -6.932 3.996 1.00 0.00 C ATOM 267 CD LYS A 19 3.574 -7.988 5.085 1.00 0.00 C ATOM 268 CE LYS A 19 3.423 -9.402 4.545 1.00 0.00 C ATOM 269 NZ LYS A 19 2.059 -9.681 4.044 1.00 0.00 N ATOM 0 H LYS A 19 2.924 -6.895 0.971 1.00 0.00 H new ATOM 0 HA LYS A 19 4.519 -4.971 2.463 1.00 0.00 H new ATOM 0 HB2 LYS A 19 4.465 -7.994 2.443 1.00 0.00 H new ATOM 0 HB3 LYS A 19 5.509 -7.023 3.461 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.447 -5.940 4.448 1.00 0.00 H new ATOM 0 HG3 LYS A 19 2.464 -7.044 3.506 1.00 0.00 H new ATOM 0 HD2 LYS A 19 4.549 -7.886 5.561 1.00 0.00 H new ATOM 0 HD3 LYS A 19 2.824 -7.814 5.856 1.00 0.00 H new ATOM 0 HE2 LYS A 19 4.140 -9.557 3.739 1.00 0.00 H new ATOM 0 HE3 LYS A 19 3.669 -10.115 5.332 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 2.003 -10.668 3.720 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 1.370 -9.528 4.808 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 1.843 -9.043 3.251 1.00 0.00 H new ATOM 283 N LYS A 20 5.526 -6.095 -0.255 1.00 0.00 N ATOM 284 CA LYS A 20 6.589 -6.121 -1.244 1.00 0.00 C ATOM 285 C LYS A 20 6.509 -4.850 -2.100 1.00 0.00 C ATOM 286 O LYS A 20 7.525 -4.266 -2.483 1.00 0.00 O ATOM 287 CB LYS A 20 6.429 -7.371 -2.123 1.00 0.00 C ATOM 288 CG LYS A 20 7.515 -7.574 -3.167 1.00 0.00 C ATOM 289 CD LYS A 20 7.229 -8.809 -4.002 1.00 0.00 C ATOM 290 CE LYS A 20 8.329 -9.082 -5.015 1.00 0.00 C ATOM 291 NZ LYS A 20 8.505 -7.976 -5.975 1.00 0.00 N ATOM 0 H LYS A 20 4.592 -6.203 -0.650 1.00 0.00 H new ATOM 0 HA LYS A 20 7.561 -6.157 -0.753 1.00 0.00 H new ATOM 0 HB2 LYS A 20 6.401 -8.248 -1.477 1.00 0.00 H new ATOM 0 HB3 LYS A 20 5.466 -7.317 -2.630 1.00 0.00 H new ATOM 0 HG2 LYS A 20 7.575 -6.698 -3.813 1.00 0.00 H new ATOM 0 HG3 LYS A 20 8.483 -7.676 -2.677 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.119 -9.672 -3.346 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.280 -8.682 -4.523 1.00 0.00 H new ATOM 0 HE2 LYS A 20 9.268 -9.254 -4.489 1.00 0.00 H new ATOM 0 HE3 LYS A 20 8.097 -9.997 -5.560 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.181 -8.261 -6.712 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 7.590 -7.748 -6.414 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 8.868 -7.138 -5.477 1.00 0.00 H new ATOM 305 N MET A 21 5.297 -4.441 -2.373 1.00 0.00 N ATOM 306 CA MET A 21 4.990 -3.285 -3.165 1.00 0.00 C ATOM 307 C MET A 21 4.111 -2.338 -2.363 1.00 0.00 C ATOM 308 O MET A 21 2.976 -2.674 -2.010 1.00 0.00 O ATOM 309 CB MET A 21 4.245 -3.715 -4.435 1.00 0.00 C ATOM 310 CG MET A 21 3.837 -2.560 -5.338 1.00 0.00 C ATOM 311 SD MET A 21 5.247 -1.612 -5.952 1.00 0.00 S ATOM 312 CE MET A 21 6.105 -2.862 -6.913 1.00 0.00 C ATOM 0 H MET A 21 4.466 -4.926 -2.035 1.00 0.00 H new ATOM 0 HA MET A 21 5.916 -2.780 -3.439 1.00 0.00 H new ATOM 0 HB2 MET A 21 4.878 -4.398 -5.001 1.00 0.00 H new ATOM 0 HB3 MET A 21 3.352 -4.271 -4.149 1.00 0.00 H new ATOM 0 HG2 MET A 21 3.272 -2.950 -6.185 1.00 0.00 H new ATOM 0 HG3 MET A 21 3.170 -1.895 -4.789 1.00 0.00 H new ATOM 0 HE1 MET A 21 6.811 -2.380 -7.589 1.00 0.00 H new ATOM 0 HE2 MET A 21 6.644 -3.530 -6.242 1.00 0.00 H new ATOM 0 HE3 MET A 21 5.382 -3.436 -7.492 1.00 0.00 H new ATOM 322 N LYS A 22 4.625 -1.184 -2.056 1.00 0.00 N ATOM 323 CA LYS A 22 3.853 -0.191 -1.348 1.00 0.00 C ATOM 324 C LYS A 22 3.832 1.096 -2.139 1.00 0.00 C ATOM 325 O LYS A 22 4.702 1.322 -2.994 1.00 0.00 O ATOM 326 CB LYS A 22 4.403 0.059 0.062 1.00 0.00 C ATOM 327 CG LYS A 22 5.812 0.626 0.103 1.00 0.00 C ATOM 328 CD LYS A 22 6.255 0.863 1.526 1.00 0.00 C ATOM 329 CE LYS A 22 7.652 1.454 1.590 1.00 0.00 C ATOM 330 NZ LYS A 22 8.084 1.697 2.986 1.00 0.00 N ATOM 0 H LYS A 22 5.578 -0.901 -2.283 1.00 0.00 H new ATOM 0 HA LYS A 22 2.836 -0.569 -1.238 1.00 0.00 H new ATOM 0 HB2 LYS A 22 3.735 0.746 0.581 1.00 0.00 H new ATOM 0 HB3 LYS A 22 4.388 -0.880 0.615 1.00 0.00 H new ATOM 0 HG2 LYS A 22 6.500 -0.063 -0.387 1.00 0.00 H new ATOM 0 HG3 LYS A 22 5.848 1.562 -0.454 1.00 0.00 H new ATOM 0 HD2 LYS A 22 5.553 1.536 2.018 1.00 0.00 H new ATOM 0 HD3 LYS A 22 6.233 -0.078 2.075 1.00 0.00 H new ATOM 0 HE2 LYS A 22 8.355 0.777 1.105 1.00 0.00 H new ATOM 0 HE3 LYS A 22 7.676 2.391 1.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 9.042 2.101 2.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 7.427 2.362 3.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 8.086 0.799 3.510 1.00 0.00 H new ATOM 344 N LYS A 23 2.856 1.925 -1.870 1.00 0.00 N ATOM 345 CA LYS A 23 2.743 3.200 -2.538 1.00 0.00 C ATOM 346 C LYS A 23 3.551 4.222 -1.746 1.00 0.00 C ATOM 347 O LYS A 23 3.729 4.063 -0.535 1.00 0.00 O ATOM 348 CB LYS A 23 1.263 3.626 -2.631 1.00 0.00 C ATOM 349 CG LYS A 23 1.039 4.884 -3.454 1.00 0.00 C ATOM 350 CD LYS A 23 -0.421 5.289 -3.510 1.00 0.00 C ATOM 351 CE LYS A 23 -0.619 6.526 -4.383 1.00 0.00 C ATOM 352 NZ LYS A 23 -0.263 6.285 -5.803 1.00 0.00 N ATOM 0 H LYS A 23 2.121 1.739 -1.187 1.00 0.00 H new ATOM 0 HA LYS A 23 3.130 3.130 -3.555 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.686 2.810 -3.067 1.00 0.00 H new ATOM 0 HB3 LYS A 23 0.877 3.788 -1.625 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.623 5.701 -3.030 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.407 4.722 -4.467 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.015 4.464 -3.904 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.784 5.490 -2.502 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.659 6.846 -4.322 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.011 7.342 -3.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.631 7.061 -6.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 0.772 6.240 -5.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.679 5.385 -6.117 1.00 0.00 H new ATOM 366 N ARG A 24 4.064 5.222 -2.410 1.00 0.00 N ATOM 367 CA ARG A 24 4.848 6.231 -1.762 1.00 0.00 C ATOM 368 C ARG A 24 4.295 7.601 -2.110 1.00 0.00 C ATOM 369 O ARG A 24 4.489 8.098 -3.222 1.00 0.00 O ATOM 370 CB ARG A 24 6.304 6.122 -2.208 1.00 0.00 C ATOM 371 CG ARG A 24 7.237 7.117 -1.545 1.00 0.00 C ATOM 372 CD ARG A 24 8.622 7.040 -2.148 1.00 0.00 C ATOM 373 NE ARG A 24 9.202 5.703 -2.018 1.00 0.00 N ATOM 374 CZ ARG A 24 9.999 5.121 -2.916 1.00 0.00 C ATOM 375 NH1 ARG A 24 10.344 5.767 -4.032 1.00 0.00 N ATOM 376 NH2 ARG A 24 10.458 3.898 -2.687 1.00 0.00 N ATOM 0 H ARG A 24 3.949 5.358 -3.414 1.00 0.00 H new ATOM 0 HA ARG A 24 4.801 6.090 -0.682 1.00 0.00 H new ATOM 0 HB2 ARG A 24 6.661 5.113 -2.000 1.00 0.00 H new ATOM 0 HB3 ARG A 24 6.352 6.261 -3.288 1.00 0.00 H new ATOM 0 HG2 ARG A 24 6.841 8.126 -1.660 1.00 0.00 H new ATOM 0 HG3 ARG A 24 7.290 6.916 -0.475 1.00 0.00 H new ATOM 0 HD2 ARG A 24 8.574 7.314 -3.202 1.00 0.00 H new ATOM 0 HD3 ARG A 24 9.271 7.766 -1.659 1.00 0.00 H new ATOM 0 HE ARG A 24 8.980 5.174 -1.175 1.00 0.00 H new ATOM 0 HH11 ARG A 24 9.998 6.711 -4.202 1.00 0.00 H new ATOM 0 HH12 ARG A 24 10.954 5.316 -4.714 1.00 0.00 H new ATOM 0 HH21 ARG A 24 10.201 3.409 -1.829 1.00 0.00 H new ATOM 0 HH22 ARG A 24 11.068 3.446 -3.369 1.00 0.00 H new ATOM 390 N CYS A 25 3.561 8.170 -1.213 1.00 0.00 N ATOM 391 CA CYS A 25 3.019 9.485 -1.420 1.00 0.00 C ATOM 392 C CYS A 25 3.932 10.482 -0.752 1.00 0.00 C ATOM 393 O CYS A 25 4.822 11.026 -1.433 1.00 0.00 O ATOM 394 CB CYS A 25 1.597 9.575 -0.865 1.00 0.00 C ATOM 395 SG CYS A 25 0.456 8.350 -1.595 1.00 0.00 S ATOM 396 OXT CYS A 25 3.853 10.643 0.482 1.00 0.00 O ATOM 0 H CYS A 25 3.317 7.745 -0.318 1.00 0.00 H new ATOM 0 HA CYS A 25 2.960 9.704 -2.486 1.00 0.00 H new ATOM 0 HB2 CYS A 25 1.627 9.434 0.215 1.00 0.00 H new ATOM 0 HB3 CYS A 25 1.207 10.577 -1.045 1.00 0.00 H new TER 401 CYS A 25