USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 199 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 Set 1.1: A 12 CYS SG : rot 80:sc= 1.19 USER MOD Set 1.2: A 15 CYS SG : rot -37:sc= -3.36 USER MOD Set 1.3: A 28 HIS : no HD1:sc= -1.17 K(o=-3.5,f=-6.5) USER MOD Set 1.4: A 29 MET CE :methyl -164:sc= -0.119 (180deg=-0.847) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 17 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 THR OG1 : rot 120:sc= -0.463 USER MOD Single : A 21 SER OG : rot 180:sc= 0 USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 26 LYS NZ :NH3+ -159:sc= -0.124 (180deg=-0.685) USER MOD Single : A 30 ASN : amide:sc= 0.374 X(o=0.37,f=-0.0035) USER MOD ----------------------------------------------------------------- ATOM 66 N LYS A 8 -3.579 -13.205 0.567 1.00 0.00 N ATOM 67 CA LYS A 8 -4.276 -11.925 0.583 1.00 0.00 C ATOM 68 C LYS A 8 -4.374 -11.341 -0.823 1.00 0.00 C ATOM 69 O LYS A 8 -3.610 -11.695 -1.722 1.00 0.00 O ATOM 70 CB LYS A 8 -3.556 -10.940 1.506 1.00 0.00 C ATOM 71 CG LYS A 8 -3.935 -11.089 2.969 1.00 0.00 C ATOM 72 CD LYS A 8 -2.788 -10.698 3.886 1.00 0.00 C ATOM 73 CE LYS A 8 -2.988 -11.242 5.292 1.00 0.00 C ATOM 74 NZ LYS A 8 -4.141 -10.596 5.978 1.00 0.00 N ATOM 0 HA LYS A 8 -5.285 -12.094 0.959 1.00 0.00 H new ATOM 0 HB2 LYS A 8 -2.480 -11.078 1.402 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -3.779 -9.923 1.183 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -4.803 -10.467 3.186 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -4.225 -12.121 3.167 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -1.850 -11.076 3.479 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.705 -9.612 3.923 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -3.150 -12.319 5.245 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.082 -11.081 5.876 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -4.244 -10.994 6.933 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -3.975 -9.572 6.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -5.010 -10.771 5.435 1.00 0.00 H new ATOM 88 N PRO A 9 -5.334 -10.425 -1.020 1.00 0.00 N ATOM 89 CA PRO A 9 -5.552 -9.772 -2.314 1.00 0.00 C ATOM 90 C PRO A 9 -4.424 -8.811 -2.675 1.00 0.00 C ATOM 91 O PRO A 9 -4.060 -8.677 -3.844 1.00 0.00 O ATOM 92 CB PRO A 9 -6.861 -9.007 -2.109 1.00 0.00 C ATOM 93 CG PRO A 9 -6.934 -8.767 -0.640 1.00 0.00 C ATOM 94 CD PRO A 9 -6.280 -9.956 0.007 1.00 0.00 C ATOM 0 HA PRO A 9 -5.586 -10.491 -3.133 1.00 0.00 H new ATOM 0 HB2 PRO A 9 -6.862 -8.069 -2.664 1.00 0.00 H new ATOM 0 HB3 PRO A 9 -7.716 -9.585 -2.459 1.00 0.00 H new ATOM 0 HG2 PRO A 9 -6.421 -7.844 -0.369 1.00 0.00 H new ATOM 0 HG3 PRO A 9 -7.968 -8.664 -0.312 1.00 0.00 H new ATOM 0 HD2 PRO A 9 -5.768 -9.681 0.929 1.00 0.00 H new ATOM 0 HD3 PRO A 9 -7.008 -10.725 0.264 1.00 0.00 H new ATOM 102 N PHE A 10 -3.875 -8.144 -1.666 1.00 0.00 N ATOM 103 CA PHE A 10 -2.788 -7.195 -1.878 1.00 0.00 C ATOM 104 C PHE A 10 -1.578 -7.554 -1.021 1.00 0.00 C ATOM 105 O PHE A 10 -1.625 -7.475 0.207 1.00 0.00 O ATOM 106 CB PHE A 10 -3.254 -5.774 -1.553 1.00 0.00 C ATOM 107 CG PHE A 10 -4.601 -5.439 -2.127 1.00 0.00 C ATOM 108 CD1 PHE A 10 -4.723 -5.015 -3.441 1.00 0.00 C ATOM 109 CD2 PHE A 10 -5.745 -5.547 -1.353 1.00 0.00 C ATOM 110 CE1 PHE A 10 -5.961 -4.706 -3.972 1.00 0.00 C ATOM 111 CE2 PHE A 10 -6.985 -5.240 -1.879 1.00 0.00 C ATOM 112 CZ PHE A 10 -7.093 -4.817 -3.190 1.00 0.00 C ATOM 0 H PHE A 10 -4.165 -8.243 -0.693 1.00 0.00 H new ATOM 0 HA PHE A 10 -2.495 -7.244 -2.927 1.00 0.00 H new ATOM 0 HB2 PHE A 10 -3.288 -5.650 -0.471 1.00 0.00 H new ATOM 0 HB3 PHE A 10 -2.519 -5.064 -1.932 1.00 0.00 H new ATOM 0 HD1 PHE A 10 -3.840 -4.925 -4.057 1.00 0.00 H new ATOM 0 HD2 PHE A 10 -5.667 -5.875 -0.327 1.00 0.00 H new ATOM 0 HE1 PHE A 10 -6.043 -4.378 -4.998 1.00 0.00 H new ATOM 0 HE2 PHE A 10 -7.869 -5.331 -1.266 1.00 0.00 H new ATOM 0 HZ PHE A 10 -8.061 -4.574 -3.602 1.00 0.00 H new ATOM 122 N LYS A 11 -0.492 -7.949 -1.678 1.00 0.00 N ATOM 123 CA LYS A 11 0.733 -8.320 -0.979 1.00 0.00 C ATOM 124 C LYS A 11 1.891 -7.418 -1.395 1.00 0.00 C ATOM 125 O LYS A 11 2.460 -7.580 -2.475 1.00 0.00 O ATOM 126 CB LYS A 11 1.083 -9.782 -1.263 1.00 0.00 C ATOM 127 CG LYS A 11 2.078 -10.371 -0.278 1.00 0.00 C ATOM 128 CD LYS A 11 3.507 -9.996 -0.637 1.00 0.00 C ATOM 129 CE LYS A 11 4.491 -11.070 -0.200 1.00 0.00 C ATOM 130 NZ LYS A 11 4.602 -12.163 -1.205 1.00 0.00 N ATOM 0 H LYS A 11 -0.436 -8.020 -2.694 1.00 0.00 H new ATOM 0 HA LYS A 11 0.564 -8.195 0.091 1.00 0.00 H new ATOM 0 HB2 LYS A 11 0.169 -10.376 -1.243 1.00 0.00 H new ATOM 0 HB3 LYS A 11 1.492 -9.860 -2.270 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.849 -10.017 0.727 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.978 -11.456 -0.264 1.00 0.00 H new ATOM 0 HD2 LYS A 11 3.585 -9.846 -1.714 1.00 0.00 H new ATOM 0 HD3 LYS A 11 3.766 -9.049 -0.163 1.00 0.00 H new ATOM 0 HE2 LYS A 11 5.472 -10.621 -0.042 1.00 0.00 H new ATOM 0 HE3 LYS A 11 4.173 -11.486 0.756 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.282 -12.875 -0.870 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.672 -12.608 -1.338 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.930 -11.770 -2.110 1.00 0.00 H new ATOM 144 N CYS A 12 2.235 -6.469 -0.531 1.00 0.00 N ATOM 145 CA CYS A 12 3.326 -5.543 -0.808 1.00 0.00 C ATOM 146 C CYS A 12 4.452 -6.239 -1.567 1.00 0.00 C ATOM 147 O CYS A 12 4.971 -7.264 -1.125 1.00 0.00 O ATOM 148 CB CYS A 12 3.865 -4.952 0.497 1.00 0.00 C ATOM 149 SG CYS A 12 5.146 -3.678 0.263 1.00 0.00 S ATOM 0 H CYS A 12 1.774 -6.321 0.367 1.00 0.00 H new ATOM 0 HA CYS A 12 2.936 -4.738 -1.431 1.00 0.00 H new ATOM 0 HB2 CYS A 12 3.036 -4.520 1.057 1.00 0.00 H new ATOM 0 HB3 CYS A 12 4.276 -5.757 1.106 1.00 0.00 H new ATOM 0 HG CYS A 12 4.582 -2.544 -0.030 1.00 0.00 H new ATOM 154 N SER A 13 4.825 -5.674 -2.711 1.00 0.00 N ATOM 155 CA SER A 13 5.887 -6.241 -3.533 1.00 0.00 C ATOM 156 C SER A 13 7.259 -5.903 -2.958 1.00 0.00 C ATOM 157 O SER A 13 8.289 -6.157 -3.585 1.00 0.00 O ATOM 158 CB SER A 13 5.781 -5.724 -4.969 1.00 0.00 C ATOM 159 OG SER A 13 4.921 -6.541 -5.743 1.00 0.00 O ATOM 0 H SER A 13 4.407 -4.824 -3.089 1.00 0.00 H new ATOM 0 HA SER A 13 5.771 -7.325 -3.535 1.00 0.00 H new ATOM 0 HB2 SER A 13 5.407 -4.700 -4.963 1.00 0.00 H new ATOM 0 HB3 SER A 13 6.771 -5.699 -5.424 1.00 0.00 H new ATOM 0 HG SER A 13 4.869 -6.188 -6.656 1.00 0.00 H new ATOM 165 N LEU A 14 7.266 -5.327 -1.761 1.00 0.00 N ATOM 166 CA LEU A 14 8.512 -4.953 -1.099 1.00 0.00 C ATOM 167 C LEU A 14 8.799 -5.874 0.082 1.00 0.00 C ATOM 168 O LEU A 14 9.884 -6.447 0.187 1.00 0.00 O ATOM 169 CB LEU A 14 8.442 -3.501 -0.623 1.00 0.00 C ATOM 170 CG LEU A 14 7.751 -2.517 -1.568 1.00 0.00 C ATOM 171 CD1 LEU A 14 7.593 -1.159 -0.902 1.00 0.00 C ATOM 172 CD2 LEU A 14 8.532 -2.388 -2.868 1.00 0.00 C ATOM 0 H LEU A 14 6.424 -5.109 -1.229 1.00 0.00 H new ATOM 0 HA LEU A 14 9.323 -5.055 -1.820 1.00 0.00 H new ATOM 0 HB2 LEU A 14 7.923 -3.479 0.335 1.00 0.00 H new ATOM 0 HB3 LEU A 14 9.458 -3.149 -0.444 1.00 0.00 H new ATOM 0 HG LEU A 14 6.758 -2.902 -1.801 1.00 0.00 H new ATOM 0 HD11 LEU A 14 7.099 -0.472 -1.589 1.00 0.00 H new ATOM 0 HD12 LEU A 14 6.991 -1.264 0.001 1.00 0.00 H new ATOM 0 HD13 LEU A 14 8.575 -0.766 -0.639 1.00 0.00 H new ATOM 0 HD21 LEU A 14 8.026 -1.684 -3.528 1.00 0.00 H new ATOM 0 HD22 LEU A 14 9.538 -2.026 -2.654 1.00 0.00 H new ATOM 0 HD23 LEU A 14 8.593 -3.362 -3.354 1.00 0.00 H new ATOM 184 N CYS A 15 7.819 -6.014 0.968 1.00 0.00 N ATOM 185 CA CYS A 15 7.965 -6.867 2.142 1.00 0.00 C ATOM 186 C CYS A 15 6.846 -7.902 2.204 1.00 0.00 C ATOM 187 O CYS A 15 6.028 -8.002 1.290 1.00 0.00 O ATOM 188 CB CYS A 15 7.964 -6.021 3.416 1.00 0.00 C ATOM 189 SG CYS A 15 6.399 -5.139 3.722 1.00 0.00 S ATOM 0 H CYS A 15 6.915 -5.548 0.896 1.00 0.00 H new ATOM 0 HA CYS A 15 8.917 -7.392 2.064 1.00 0.00 H new ATOM 0 HB2 CYS A 15 8.178 -6.666 4.268 1.00 0.00 H new ATOM 0 HB3 CYS A 15 8.773 -5.293 3.357 1.00 0.00 H new ATOM 0 HG CYS A 15 5.901 -4.733 2.592 1.00 0.00 H new ATOM 194 N GLU A 16 6.817 -8.670 3.289 1.00 0.00 N ATOM 195 CA GLU A 16 5.799 -9.698 3.469 1.00 0.00 C ATOM 196 C GLU A 16 4.524 -9.103 4.059 1.00 0.00 C ATOM 197 O GLU A 16 3.734 -9.804 4.693 1.00 0.00 O ATOM 198 CB GLU A 16 6.323 -10.812 4.378 1.00 0.00 C ATOM 199 CG GLU A 16 5.518 -12.098 4.291 1.00 0.00 C ATOM 200 CD GLU A 16 5.598 -12.924 5.560 1.00 0.00 C ATOM 201 OE1 GLU A 16 5.536 -12.331 6.658 1.00 0.00 O ATOM 202 OE2 GLU A 16 5.723 -14.162 5.457 1.00 0.00 O ATOM 0 H GLU A 16 7.486 -8.600 4.056 1.00 0.00 H new ATOM 0 HA GLU A 16 5.565 -10.117 2.490 1.00 0.00 H new ATOM 0 HB2 GLU A 16 7.360 -11.024 4.118 1.00 0.00 H new ATOM 0 HB3 GLU A 16 6.319 -10.460 5.410 1.00 0.00 H new ATOM 0 HG2 GLU A 16 4.475 -11.856 4.085 1.00 0.00 H new ATOM 0 HG3 GLU A 16 5.879 -12.692 3.452 1.00 0.00 H new ATOM 209 N TYR A 17 4.330 -7.806 3.846 1.00 0.00 N ATOM 210 CA TYR A 17 3.153 -7.115 4.358 1.00 0.00 C ATOM 211 C TYR A 17 1.979 -7.251 3.394 1.00 0.00 C ATOM 212 O TYR A 17 2.099 -6.953 2.206 1.00 0.00 O ATOM 213 CB TYR A 17 3.466 -5.637 4.593 1.00 0.00 C ATOM 214 CG TYR A 17 2.315 -4.862 5.195 1.00 0.00 C ATOM 215 CD1 TYR A 17 1.286 -4.376 4.397 1.00 0.00 C ATOM 216 CD2 TYR A 17 2.256 -4.616 6.561 1.00 0.00 C ATOM 217 CE1 TYR A 17 0.233 -3.668 4.942 1.00 0.00 C ATOM 218 CE2 TYR A 17 1.206 -3.910 7.115 1.00 0.00 C ATOM 219 CZ TYR A 17 0.197 -3.438 6.302 1.00 0.00 C ATOM 220 OH TYR A 17 -0.850 -2.732 6.850 1.00 0.00 O ATOM 0 H TYR A 17 4.973 -7.212 3.322 1.00 0.00 H new ATOM 0 HA TYR A 17 2.876 -7.576 5.306 1.00 0.00 H new ATOM 0 HB2 TYR A 17 4.330 -5.558 5.252 1.00 0.00 H new ATOM 0 HB3 TYR A 17 3.745 -5.178 3.645 1.00 0.00 H new ATOM 0 HD1 TYR A 17 1.310 -4.555 3.332 1.00 0.00 H new ATOM 0 HD2 TYR A 17 3.045 -4.983 7.201 1.00 0.00 H new ATOM 0 HE1 TYR A 17 -0.558 -3.296 4.307 1.00 0.00 H new ATOM 0 HE2 TYR A 17 1.175 -3.729 8.179 1.00 0.00 H new ATOM 0 HH TYR A 17 -0.724 -2.659 7.819 1.00 0.00 H new ATOM 230 N ALA A 18 0.842 -7.702 3.915 1.00 0.00 N ATOM 231 CA ALA A 18 -0.355 -7.875 3.102 1.00 0.00 C ATOM 232 C ALA A 18 -1.613 -7.551 3.901 1.00 0.00 C ATOM 233 O ALA A 18 -1.646 -7.717 5.121 1.00 0.00 O ATOM 234 CB ALA A 18 -0.424 -9.295 2.560 1.00 0.00 C ATOM 0 H ALA A 18 0.725 -7.954 4.896 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.299 -7.180 2.264 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -1.323 -9.410 1.955 1.00 0.00 H new ATOM 0 HB2 ALA A 18 0.455 -9.493 1.946 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -0.453 -10.000 3.390 1.00 0.00 H new ATOM 240 N THR A 19 -2.646 -7.086 3.207 1.00 0.00 N ATOM 241 CA THR A 19 -3.905 -6.736 3.852 1.00 0.00 C ATOM 242 C THR A 19 -5.083 -6.941 2.906 1.00 0.00 C ATOM 243 O THR A 19 -4.946 -6.805 1.690 1.00 0.00 O ATOM 244 CB THR A 19 -3.900 -5.274 4.338 1.00 0.00 C ATOM 245 OG1 THR A 19 -5.140 -4.969 4.986 1.00 0.00 O ATOM 246 CG2 THR A 19 -3.682 -4.318 3.175 1.00 0.00 C ATOM 0 H THR A 19 -2.636 -6.943 2.197 1.00 0.00 H new ATOM 0 HA THR A 19 -4.014 -7.397 4.712 1.00 0.00 H new ATOM 0 HB THR A 19 -3.081 -5.153 5.046 1.00 0.00 H new ATOM 0 HG1 THR A 19 -4.968 -4.704 5.914 1.00 0.00 H new ATOM 0 HG21 THR A 19 -3.682 -3.292 3.543 1.00 0.00 H new ATOM 0 HG22 THR A 19 -2.724 -4.534 2.701 1.00 0.00 H new ATOM 0 HG23 THR A 19 -4.483 -4.443 2.446 1.00 0.00 H new ATOM 254 N ARG A 20 -6.240 -7.268 3.472 1.00 0.00 N ATOM 255 CA ARG A 20 -7.443 -7.492 2.678 1.00 0.00 C ATOM 256 C ARG A 20 -7.961 -6.181 2.094 1.00 0.00 C ATOM 257 O ARG A 20 -8.310 -6.110 0.916 1.00 0.00 O ATOM 258 CB ARG A 20 -8.529 -8.147 3.533 1.00 0.00 C ATOM 259 CG ARG A 20 -8.438 -9.663 3.577 1.00 0.00 C ATOM 260 CD ARG A 20 -9.154 -10.299 2.396 1.00 0.00 C ATOM 261 NE ARG A 20 -9.692 -11.616 2.726 1.00 0.00 N ATOM 262 CZ ARG A 20 -10.088 -12.497 1.814 1.00 0.00 C ATOM 263 NH1 ARG A 20 -10.008 -12.203 0.524 1.00 0.00 N ATOM 264 NH2 ARG A 20 -10.566 -13.676 2.193 1.00 0.00 N ATOM 0 H ARG A 20 -6.370 -7.384 4.477 1.00 0.00 H new ATOM 0 HA ARG A 20 -7.186 -8.159 1.855 1.00 0.00 H new ATOM 0 HB2 ARG A 20 -8.463 -7.758 4.549 1.00 0.00 H new ATOM 0 HB3 ARG A 20 -9.507 -7.861 3.145 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -7.391 -9.966 3.575 1.00 0.00 H new ATOM 0 HG3 ARG A 20 -8.874 -10.028 4.507 1.00 0.00 H new ATOM 0 HD2 ARG A 20 -9.965 -9.648 2.070 1.00 0.00 H new ATOM 0 HD3 ARG A 20 -8.462 -10.390 1.559 1.00 0.00 H new ATOM 0 HE ARG A 20 -9.768 -11.873 3.710 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -9.641 -11.298 0.229 1.00 0.00 H new ATOM 0 HH12 ARG A 20 -10.313 -12.882 -0.174 1.00 0.00 H new ATOM 0 HH21 ARG A 20 -10.629 -13.906 3.185 1.00 0.00 H new ATOM 0 HH22 ARG A 20 -10.870 -14.352 1.492 1.00 0.00 H new ATOM 278 N SER A 21 -8.009 -5.146 2.927 1.00 0.00 N ATOM 279 CA SER A 21 -8.488 -3.839 2.494 1.00 0.00 C ATOM 280 C SER A 21 -7.352 -3.012 1.901 1.00 0.00 C ATOM 281 O SER A 21 -6.495 -2.503 2.624 1.00 0.00 O ATOM 282 CB SER A 21 -9.120 -3.090 3.669 1.00 0.00 C ATOM 283 OG SER A 21 -9.867 -1.973 3.220 1.00 0.00 O ATOM 0 H SER A 21 -7.722 -5.188 3.905 1.00 0.00 H new ATOM 0 HA SER A 21 -9.242 -3.993 1.722 1.00 0.00 H new ATOM 0 HB2 SER A 21 -9.769 -3.765 4.227 1.00 0.00 H new ATOM 0 HB3 SER A 21 -8.340 -2.758 4.354 1.00 0.00 H new ATOM 0 HG SER A 21 -10.262 -1.513 3.990 1.00 0.00 H new ATOM 289 N LYS A 22 -7.351 -2.883 0.579 1.00 0.00 N ATOM 290 CA LYS A 22 -6.321 -2.118 -0.115 1.00 0.00 C ATOM 291 C LYS A 22 -6.007 -0.826 0.633 1.00 0.00 C ATOM 292 O LYS A 22 -4.891 -0.311 0.559 1.00 0.00 O ATOM 293 CB LYS A 22 -6.771 -1.797 -1.542 1.00 0.00 C ATOM 294 CG LYS A 22 -7.833 -0.714 -1.616 1.00 0.00 C ATOM 295 CD LYS A 22 -9.233 -1.301 -1.549 1.00 0.00 C ATOM 296 CE LYS A 22 -9.697 -1.793 -2.912 1.00 0.00 C ATOM 297 NZ LYS A 22 -11.066 -2.377 -2.854 1.00 0.00 N ATOM 0 H LYS A 22 -8.052 -3.298 -0.034 1.00 0.00 H new ATOM 0 HA LYS A 22 -5.416 -2.724 -0.153 1.00 0.00 H new ATOM 0 HB2 LYS A 22 -5.905 -1.485 -2.126 1.00 0.00 H new ATOM 0 HB3 LYS A 22 -7.157 -2.705 -2.005 1.00 0.00 H new ATOM 0 HG2 LYS A 22 -7.693 -0.009 -0.796 1.00 0.00 H new ATOM 0 HG3 LYS A 22 -7.717 -0.152 -2.543 1.00 0.00 H new ATOM 0 HD2 LYS A 22 -9.249 -2.127 -0.838 1.00 0.00 H new ATOM 0 HD3 LYS A 22 -9.927 -0.547 -1.177 1.00 0.00 H new ATOM 0 HE2 LYS A 22 -9.685 -0.965 -3.620 1.00 0.00 H new ATOM 0 HE3 LYS A 22 -8.998 -2.542 -3.285 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 -11.346 -2.701 -3.802 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 -11.072 -3.183 -2.197 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 -11.737 -1.655 -2.522 1.00 0.00 H new ATOM 311 N SER A 23 -6.997 -0.309 1.354 1.00 0.00 N ATOM 312 CA SER A 23 -6.826 0.924 2.114 1.00 0.00 C ATOM 313 C SER A 23 -5.690 0.786 3.123 1.00 0.00 C ATOM 314 O SER A 23 -4.844 1.671 3.246 1.00 0.00 O ATOM 315 CB SER A 23 -8.124 1.287 2.836 1.00 0.00 C ATOM 316 OG SER A 23 -8.985 2.033 1.993 1.00 0.00 O ATOM 0 H SER A 23 -7.926 -0.725 1.428 1.00 0.00 H new ATOM 0 HA SER A 23 -6.573 1.721 1.415 1.00 0.00 H new ATOM 0 HB2 SER A 23 -8.628 0.378 3.163 1.00 0.00 H new ATOM 0 HB3 SER A 23 -7.896 1.865 3.732 1.00 0.00 H new ATOM 0 HG SER A 23 -9.809 2.251 2.477 1.00 0.00 H new ATOM 322 N ASN A 24 -5.680 -0.330 3.845 1.00 0.00 N ATOM 323 CA ASN A 24 -4.649 -0.584 4.845 1.00 0.00 C ATOM 324 C ASN A 24 -3.262 -0.576 4.210 1.00 0.00 C ATOM 325 O ASN A 24 -2.347 0.088 4.700 1.00 0.00 O ATOM 326 CB ASN A 24 -4.899 -1.927 5.534 1.00 0.00 C ATOM 327 CG ASN A 24 -5.874 -1.811 6.690 1.00 0.00 C ATOM 328 OD1 ASN A 24 -6.729 -0.926 6.708 1.00 0.00 O ATOM 329 ND2 ASN A 24 -5.749 -2.707 7.662 1.00 0.00 N ATOM 0 H ASN A 24 -6.374 -1.072 3.756 1.00 0.00 H new ATOM 0 HA ASN A 24 -4.693 0.212 5.588 1.00 0.00 H new ATOM 0 HB2 ASN A 24 -5.286 -2.639 4.806 1.00 0.00 H new ATOM 0 HB3 ASN A 24 -3.953 -2.327 5.899 1.00 0.00 H new ATOM 0 HD21 ASN A 24 -6.377 -2.679 8.465 1.00 0.00 H new ATOM 0 HD22 ASN A 24 -5.025 -3.423 7.605 1.00 0.00 H new ATOM 336 N LEU A 25 -3.112 -1.317 3.118 1.00 0.00 N ATOM 337 CA LEU A 25 -1.836 -1.395 2.415 1.00 0.00 C ATOM 338 C LEU A 25 -1.376 -0.012 1.966 1.00 0.00 C ATOM 339 O LEU A 25 -0.247 0.397 2.236 1.00 0.00 O ATOM 340 CB LEU A 25 -1.954 -2.323 1.205 1.00 0.00 C ATOM 341 CG LEU A 25 -0.703 -2.456 0.336 1.00 0.00 C ATOM 342 CD1 LEU A 25 0.520 -2.725 1.200 1.00 0.00 C ATOM 343 CD2 LEU A 25 -0.884 -3.562 -0.694 1.00 0.00 C ATOM 0 H LEU A 25 -3.858 -1.873 2.700 1.00 0.00 H new ATOM 0 HA LEU A 25 -1.094 -1.798 3.104 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -2.233 -3.315 1.559 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -2.771 -1.967 0.578 1.00 0.00 H new ATOM 0 HG LEU A 25 -0.550 -1.516 -0.193 1.00 0.00 H new ATOM 0 HD11 LEU A 25 1.401 -2.817 0.565 1.00 0.00 H new ATOM 0 HD12 LEU A 25 0.661 -1.900 1.899 1.00 0.00 H new ATOM 0 HD13 LEU A 25 0.376 -3.651 1.756 1.00 0.00 H new ATOM 0 HD21 LEU A 25 0.016 -3.642 -1.304 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -1.063 -4.509 -0.184 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -1.735 -3.328 -1.333 1.00 0.00 H new ATOM 355 N LYS A 26 -2.260 0.706 1.281 1.00 0.00 N ATOM 356 CA LYS A 26 -1.947 2.046 0.798 1.00 0.00 C ATOM 357 C LYS A 26 -1.224 2.856 1.869 1.00 0.00 C ATOM 358 O LYS A 26 -0.276 3.584 1.575 1.00 0.00 O ATOM 359 CB LYS A 26 -3.228 2.769 0.373 1.00 0.00 C ATOM 360 CG LYS A 26 -3.001 4.211 -0.046 1.00 0.00 C ATOM 361 CD LYS A 26 -4.218 5.074 0.244 1.00 0.00 C ATOM 362 CE LYS A 26 -4.150 5.683 1.636 1.00 0.00 C ATOM 363 NZ LYS A 26 -4.697 4.763 2.672 1.00 0.00 N ATOM 0 H LYS A 26 -3.199 0.382 1.048 1.00 0.00 H new ATOM 0 HA LYS A 26 -1.288 1.950 -0.065 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.684 2.226 -0.455 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.939 2.747 1.199 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.135 4.612 0.481 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -2.772 4.250 -1.111 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -4.287 5.869 -0.499 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.122 4.472 0.153 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.115 5.926 1.876 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.708 6.619 1.650 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.965 5.310 3.515 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -5.535 4.275 2.295 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.974 4.061 2.930 1.00 0.00 H new ATOM 377 N ALA A 27 -1.677 2.724 3.111 1.00 0.00 N ATOM 378 CA ALA A 27 -1.071 3.441 4.226 1.00 0.00 C ATOM 379 C ALA A 27 0.290 2.853 4.581 1.00 0.00 C ATOM 380 O ALA A 27 1.171 3.556 5.078 1.00 0.00 O ATOM 381 CB ALA A 27 -1.993 3.412 5.436 1.00 0.00 C ATOM 0 H ALA A 27 -2.462 2.127 3.371 1.00 0.00 H new ATOM 0 HA ALA A 27 -0.922 4.477 3.922 1.00 0.00 H new ATOM 0 HB1 ALA A 27 -1.528 3.951 6.261 1.00 0.00 H new ATOM 0 HB2 ALA A 27 -2.941 3.885 5.182 1.00 0.00 H new ATOM 0 HB3 ALA A 27 -2.171 2.378 5.733 1.00 0.00 H new ATOM 387 N HIS A 28 0.456 1.559 4.326 1.00 0.00 N ATOM 388 CA HIS A 28 1.711 0.876 4.619 1.00 0.00 C ATOM 389 C HIS A 28 2.779 1.236 3.591 1.00 0.00 C ATOM 390 O HIS A 28 3.932 1.488 3.942 1.00 0.00 O ATOM 391 CB HIS A 28 1.499 -0.638 4.643 1.00 0.00 C ATOM 392 CG HIS A 28 2.729 -1.420 4.300 1.00 0.00 C ATOM 393 ND1 HIS A 28 3.637 -1.848 5.246 1.00 0.00 N ATOM 394 CD2 HIS A 28 3.199 -1.853 3.107 1.00 0.00 C ATOM 395 CE1 HIS A 28 4.613 -2.509 4.649 1.00 0.00 C ATOM 396 NE2 HIS A 28 4.371 -2.527 3.351 1.00 0.00 N ATOM 0 H HIS A 28 -0.263 0.962 3.917 1.00 0.00 H new ATOM 0 HA HIS A 28 2.053 1.203 5.601 1.00 0.00 H new ATOM 0 HB2 HIS A 28 1.156 -0.933 5.635 1.00 0.00 H new ATOM 0 HB3 HIS A 28 0.706 -0.897 3.941 1.00 0.00 H new ATOM 0 HD2 HIS A 28 2.738 -1.698 2.143 1.00 0.00 H new ATOM 0 HE1 HIS A 28 5.464 -2.958 5.139 1.00 0.00 H new ATOM 0 HE2 HIS A 28 4.959 -2.969 2.644 1.00 0.00 H new ATOM 404 N MET A 29 2.388 1.259 2.322 1.00 0.00 N ATOM 405 CA MET A 29 3.312 1.589 1.243 1.00 0.00 C ATOM 406 C MET A 29 3.949 2.956 1.472 1.00 0.00 C ATOM 407 O MET A 29 5.114 3.171 1.140 1.00 0.00 O ATOM 408 CB MET A 29 2.586 1.571 -0.103 1.00 0.00 C ATOM 409 CG MET A 29 1.945 0.232 -0.430 1.00 0.00 C ATOM 410 SD MET A 29 3.132 -1.126 -0.429 1.00 0.00 S ATOM 411 CE MET A 29 4.264 -0.587 -1.708 1.00 0.00 C ATOM 0 H MET A 29 1.437 1.053 2.015 1.00 0.00 H new ATOM 0 HA MET A 29 4.101 0.837 1.232 1.00 0.00 H new ATOM 0 HB2 MET A 29 1.816 2.342 -0.101 1.00 0.00 H new ATOM 0 HB3 MET A 29 3.293 1.828 -0.891 1.00 0.00 H new ATOM 0 HG2 MET A 29 1.159 0.023 0.296 1.00 0.00 H new ATOM 0 HG3 MET A 29 1.468 0.291 -1.408 1.00 0.00 H new ATOM 0 HE1 MET A 29 4.881 -1.428 -2.026 1.00 0.00 H new ATOM 0 HE2 MET A 29 3.698 -0.210 -2.560 1.00 0.00 H new ATOM 0 HE3 MET A 29 4.903 0.205 -1.318 1.00 0.00 H new ATOM 421 N ASN A 30 3.177 3.875 2.041 1.00 0.00 N ATOM 422 CA ASN A 30 3.666 5.222 2.314 1.00 0.00 C ATOM 423 C ASN A 30 4.944 5.178 3.146 1.00 0.00 C ATOM 424 O ASN A 30 5.918 5.868 2.844 1.00 0.00 O ATOM 425 CB ASN A 30 2.597 6.038 3.043 1.00 0.00 C ATOM 426 CG ASN A 30 1.682 6.778 2.087 1.00 0.00 C ATOM 427 OD1 ASN A 30 2.052 7.814 1.533 1.00 0.00 O ATOM 428 ND2 ASN A 30 0.481 6.249 1.889 1.00 0.00 N ATOM 0 H ASN A 30 2.210 3.712 2.322 1.00 0.00 H new ATOM 0 HA ASN A 30 3.890 5.700 1.361 1.00 0.00 H new ATOM 0 HB2 ASN A 30 2.002 5.374 3.670 1.00 0.00 H new ATOM 0 HB3 ASN A 30 3.081 6.755 3.707 1.00 0.00 H new ATOM 0 HD21 ASN A 30 -0.178 6.703 1.256 1.00 0.00 H new ATOM 0 HD22 ASN A 30 0.217 5.389 2.369 1.00 0.00 H new ATOM 435 N ARG A 31 4.933 4.362 4.195 1.00 0.00 N ATOM 436 CA ARG A 31 6.091 4.229 5.071 1.00 0.00 C ATOM 437 C ARG A 31 7.353 3.937 4.265 1.00 0.00 C ATOM 438 O ARG A 31 8.358 4.639 4.389 1.00 0.00 O ATOM 439 CB ARG A 31 5.857 3.115 6.094 1.00 0.00 C ATOM 440 CG ARG A 31 4.852 3.480 7.173 1.00 0.00 C ATOM 441 CD ARG A 31 4.115 2.252 7.686 1.00 0.00 C ATOM 442 NE ARG A 31 3.588 2.454 9.033 1.00 0.00 N ATOM 443 CZ ARG A 31 4.323 2.346 10.134 1.00 0.00 C ATOM 444 NH1 ARG A 31 5.610 2.040 10.048 1.00 0.00 N ATOM 445 NH2 ARG A 31 3.771 2.544 11.324 1.00 0.00 N ATOM 0 H ARG A 31 4.136 3.783 4.459 1.00 0.00 H new ATOM 0 HA ARG A 31 6.228 5.174 5.597 1.00 0.00 H new ATOM 0 HB2 ARG A 31 5.510 2.222 5.573 1.00 0.00 H new ATOM 0 HB3 ARG A 31 6.807 2.861 6.565 1.00 0.00 H new ATOM 0 HG2 ARG A 31 5.366 3.969 8.000 1.00 0.00 H new ATOM 0 HG3 ARG A 31 4.134 4.197 6.775 1.00 0.00 H new ATOM 0 HD2 ARG A 31 3.296 2.011 7.008 1.00 0.00 H new ATOM 0 HD3 ARG A 31 4.791 1.397 7.685 1.00 0.00 H new ATOM 0 HE ARG A 31 2.601 2.691 9.134 1.00 0.00 H new ATOM 0 HH11 ARG A 31 6.038 1.887 9.135 1.00 0.00 H new ATOM 0 HH12 ARG A 31 6.172 1.958 10.895 1.00 0.00 H new ATOM 0 HH21 ARG A 31 2.781 2.779 11.394 1.00 0.00 H new ATOM 0 HH22 ARG A 31 4.337 2.461 12.169 1.00 0.00 H new