USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 195 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 -170:sc= -0.675 USER MOD Set 1.2: A 14 THR OG1 : rot 94:sc= -1.09! USER MOD Set 1.3: A 17 CYS SG : rot 70:sc= 0.438 USER MOD Set 1.4: A 30 HIS : no HD1:sc= -1.18 K(o=-6.2,f=-10!) USER MOD Set 1.5: A 34 HIS : no HE2:sc= -3.72! K(o=-6.2!,f=-7.8) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 120:sc= -0.886 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 25 TYR OH : rot 180:sc= 0 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=-0.0058) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -3.891 -7.429 -3.382 1.00 0.00 N ATOM 105 CA LEU A 10 -2.980 -6.508 -4.053 1.00 0.00 C ATOM 106 C LEU A 10 -1.699 -6.324 -3.246 1.00 0.00 C ATOM 107 O LEU A 10 -1.691 -5.645 -2.219 1.00 0.00 O ATOM 108 CB LEU A 10 -3.659 -5.154 -4.268 1.00 0.00 C ATOM 109 CG LEU A 10 -4.876 -5.153 -5.195 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.562 -3.796 -5.173 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.467 -5.524 -6.613 1.00 0.00 C ATOM 0 HA LEU A 10 -2.719 -6.935 -5.021 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.967 -4.766 -3.297 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.921 -4.460 -4.669 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.583 -5.900 -4.836 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.425 -3.814 -5.838 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.890 -3.571 -4.158 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.863 -3.029 -5.507 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.345 -5.518 -7.258 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.740 -4.801 -6.983 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.022 -6.519 -6.615 1.00 0.00 H new ATOM 123 N LYS A 11 -0.616 -6.933 -3.718 1.00 0.00 N ATOM 124 CA LYS A 11 0.672 -6.835 -3.043 1.00 0.00 C ATOM 125 C LYS A 11 1.403 -5.559 -3.448 1.00 0.00 C ATOM 126 O LYS A 11 1.427 -5.191 -4.623 1.00 0.00 O ATOM 127 CB LYS A 11 1.536 -8.056 -3.369 1.00 0.00 C ATOM 128 CG LYS A 11 0.932 -9.370 -2.906 1.00 0.00 C ATOM 129 CD LYS A 11 0.018 -9.967 -3.964 1.00 0.00 C ATOM 130 CE LYS A 11 -0.214 -11.451 -3.726 1.00 0.00 C ATOM 131 NZ LYS A 11 -1.496 -11.914 -4.326 1.00 0.00 N ATOM 0 H LYS A 11 -0.605 -7.500 -4.566 1.00 0.00 H new ATOM 0 HA LYS A 11 0.490 -6.803 -1.969 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.697 -8.099 -4.446 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.515 -7.932 -2.905 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.729 -10.076 -2.672 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.369 -9.209 -1.987 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -0.938 -9.443 -3.959 1.00 0.00 H new ATOM 0 HD3 LYS A 11 0.457 -9.820 -4.951 1.00 0.00 H new ATOM 0 HE2 LYS A 11 0.613 -12.021 -4.151 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -0.221 -11.650 -2.654 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -1.618 -12.930 -4.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -2.287 -11.388 -3.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -1.479 -11.747 -5.352 1.00 0.00 H new ATOM 145 N CYS A 12 1.999 -4.888 -2.468 1.00 0.00 N ATOM 146 CA CYS A 12 2.732 -3.653 -2.722 1.00 0.00 C ATOM 147 C CYS A 12 3.973 -3.922 -3.568 1.00 0.00 C ATOM 148 O CYS A 12 4.724 -4.868 -3.331 1.00 0.00 O ATOM 149 CB CYS A 12 3.134 -2.993 -1.402 1.00 0.00 C ATOM 150 SG CYS A 12 3.997 -1.401 -1.599 1.00 0.00 S ATOM 0 H CYS A 12 1.989 -5.179 -1.490 1.00 0.00 H new ATOM 0 HA CYS A 12 2.077 -2.978 -3.273 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.239 -2.837 -0.799 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.777 -3.676 -0.847 1.00 0.00 H new ATOM 0 HG CYS A 12 4.485 -1.027 -0.453 1.00 0.00 H new ATOM 155 N PRO A 13 4.196 -3.069 -4.579 1.00 0.00 N ATOM 156 CA PRO A 13 5.345 -3.192 -5.481 1.00 0.00 C ATOM 157 C PRO A 13 6.664 -2.867 -4.787 1.00 0.00 C ATOM 158 O PRO A 13 7.697 -3.469 -5.080 1.00 0.00 O ATOM 159 CB PRO A 13 5.050 -2.164 -6.576 1.00 0.00 C ATOM 160 CG PRO A 13 4.167 -1.158 -5.922 1.00 0.00 C ATOM 161 CD PRO A 13 3.343 -1.918 -4.920 1.00 0.00 C ATOM 0 HA PRO A 13 5.463 -4.210 -5.854 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.967 -1.705 -6.946 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.558 -2.627 -7.431 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.756 -0.381 -5.434 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.530 -0.663 -6.655 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.117 -1.312 -4.043 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.390 -2.236 -5.342 1.00 0.00 H new ATOM 169 N THR A 14 6.621 -1.910 -3.865 1.00 0.00 N ATOM 170 CA THR A 14 7.812 -1.504 -3.129 1.00 0.00 C ATOM 171 C THR A 14 8.740 -2.690 -2.887 1.00 0.00 C ATOM 172 O THR A 14 8.333 -3.701 -2.315 1.00 0.00 O ATOM 173 CB THR A 14 7.447 -0.868 -1.775 1.00 0.00 C ATOM 174 OG1 THR A 14 6.602 0.269 -1.981 1.00 0.00 O ATOM 175 CG2 THR A 14 8.699 -0.446 -1.020 1.00 0.00 C ATOM 0 H THR A 14 5.774 -1.402 -3.610 1.00 0.00 H new ATOM 0 HA THR A 14 8.325 -0.764 -3.743 1.00 0.00 H new ATOM 0 HB THR A 14 6.917 -1.612 -1.180 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.663 -0.004 -1.909 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.416 0.001 -0.067 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.327 -1.319 -0.840 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.253 0.283 -1.612 1.00 0.00 H new ATOM 183 N ASP A 15 9.987 -2.558 -3.325 1.00 0.00 N ATOM 184 CA ASP A 15 10.973 -3.619 -3.154 1.00 0.00 C ATOM 185 C ASP A 15 11.217 -3.900 -1.674 1.00 0.00 C ATOM 186 O ASP A 15 11.795 -3.079 -0.963 1.00 0.00 O ATOM 187 CB ASP A 15 12.287 -3.238 -3.837 1.00 0.00 C ATOM 188 CG ASP A 15 12.301 -3.601 -5.309 1.00 0.00 C ATOM 189 OD1 ASP A 15 12.050 -4.781 -5.632 1.00 0.00 O ATOM 190 OD2 ASP A 15 12.562 -2.704 -6.138 1.00 0.00 O ATOM 0 H ASP A 15 10.339 -1.727 -3.801 1.00 0.00 H new ATOM 0 HA ASP A 15 10.581 -4.524 -3.618 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.452 -2.166 -3.729 1.00 0.00 H new ATOM 0 HB3 ASP A 15 13.113 -3.740 -3.334 1.00 0.00 H new ATOM 195 N GLY A 16 10.772 -5.067 -1.217 1.00 0.00 N ATOM 196 CA GLY A 16 10.951 -5.435 0.175 1.00 0.00 C ATOM 197 C GLY A 16 9.754 -5.069 1.030 1.00 0.00 C ATOM 198 O GLY A 16 9.907 -4.628 2.169 1.00 0.00 O ATOM 0 H GLY A 16 10.291 -5.764 -1.786 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.128 -6.508 0.244 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.839 -4.939 0.567 1.00 0.00 H new ATOM 202 N CYS A 17 8.558 -5.249 0.479 1.00 0.00 N ATOM 203 CA CYS A 17 7.329 -4.933 1.197 1.00 0.00 C ATOM 204 C CYS A 17 6.336 -6.087 1.110 1.00 0.00 C ATOM 205 O CYS A 17 6.032 -6.578 0.023 1.00 0.00 O ATOM 206 CB CYS A 17 6.698 -3.658 0.632 1.00 0.00 C ATOM 207 SG CYS A 17 5.513 -2.854 1.758 1.00 0.00 S ATOM 0 H CYS A 17 8.414 -5.612 -0.463 1.00 0.00 H new ATOM 0 HA CYS A 17 7.581 -4.773 2.245 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.490 -2.950 0.389 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.190 -3.900 -0.301 1.00 0.00 H new ATOM 0 HG CYS A 17 6.153 -2.340 2.766 1.00 0.00 H new ATOM 212 N ASP A 18 5.833 -6.516 2.263 1.00 0.00 N ATOM 213 CA ASP A 18 4.872 -7.612 2.318 1.00 0.00 C ATOM 214 C ASP A 18 3.488 -7.102 2.707 1.00 0.00 C ATOM 215 O ASP A 18 2.788 -7.725 3.506 1.00 0.00 O ATOM 216 CB ASP A 18 5.337 -8.675 3.314 1.00 0.00 C ATOM 217 CG ASP A 18 6.752 -9.145 3.042 1.00 0.00 C ATOM 218 OD1 ASP A 18 7.164 -9.139 1.863 1.00 0.00 O ATOM 219 OD2 ASP A 18 7.449 -9.518 4.009 1.00 0.00 O ATOM 0 H ASP A 18 6.075 -6.121 3.172 1.00 0.00 H new ATOM 0 HA ASP A 18 4.808 -8.058 1.326 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.280 -8.271 4.325 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.660 -9.528 3.273 1.00 0.00 H new ATOM 224 N TYR A 19 3.100 -5.966 2.138 1.00 0.00 N ATOM 225 CA TYR A 19 1.801 -5.371 2.428 1.00 0.00 C ATOM 226 C TYR A 19 0.787 -5.720 1.343 1.00 0.00 C ATOM 227 O TYR A 19 1.012 -5.459 0.161 1.00 0.00 O ATOM 228 CB TYR A 19 1.929 -3.852 2.552 1.00 0.00 C ATOM 229 CG TYR A 19 0.600 -3.139 2.661 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.090 -2.736 1.524 1.00 0.00 C ATOM 231 CD2 TYR A 19 0.034 -2.870 3.901 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.304 -2.083 1.620 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.181 -2.220 4.006 1.00 0.00 C ATOM 234 CZ TYR A 19 -1.845 -1.828 2.862 1.00 0.00 C ATOM 235 OH TYR A 19 -3.055 -1.180 2.961 1.00 0.00 O ATOM 0 H TYR A 19 3.666 -5.439 1.473 1.00 0.00 H new ATOM 0 HA TYR A 19 1.447 -5.778 3.375 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.531 -3.617 3.430 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.467 -3.469 1.685 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.330 -2.936 0.549 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.552 -3.174 4.798 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.826 -1.774 0.727 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.608 -2.020 4.978 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.296 -1.079 3.906 1.00 0.00 H new ATOM 245 N SER A 20 -0.329 -6.312 1.754 1.00 0.00 N ATOM 246 CA SER A 20 -1.378 -6.701 0.818 1.00 0.00 C ATOM 247 C SER A 20 -2.757 -6.360 1.374 1.00 0.00 C ATOM 248 O SER A 20 -2.995 -6.458 2.579 1.00 0.00 O ATOM 249 CB SER A 20 -1.292 -8.198 0.517 1.00 0.00 C ATOM 250 OG SER A 20 -1.278 -8.959 1.712 1.00 0.00 O ATOM 0 H SER A 20 -0.531 -6.533 2.729 1.00 0.00 H new ATOM 0 HA SER A 20 -1.231 -6.143 -0.107 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.140 -8.498 -0.099 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.391 -8.405 -0.060 1.00 0.00 H new ATOM 0 HG SER A 20 -1.224 -9.912 1.492 1.00 0.00 H new ATOM 256 N THR A 21 -3.664 -5.960 0.489 1.00 0.00 N ATOM 257 CA THR A 21 -5.019 -5.603 0.889 1.00 0.00 C ATOM 258 C THR A 21 -5.985 -5.709 -0.284 1.00 0.00 C ATOM 259 O THR A 21 -5.664 -5.352 -1.418 1.00 0.00 O ATOM 260 CB THR A 21 -5.078 -4.174 1.461 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.368 -3.928 2.032 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.792 -3.146 0.377 1.00 0.00 C ATOM 0 H THR A 21 -3.484 -5.875 -0.511 1.00 0.00 H new ATOM 0 HA THR A 21 -5.315 -6.309 1.664 1.00 0.00 H new ATOM 0 HB THR A 21 -4.316 -4.084 2.235 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.270 -3.718 2.984 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.839 -2.144 0.804 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.798 -3.319 -0.035 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.534 -3.238 -0.416 1.00 0.00 H new ATOM 270 N PRO A 22 -7.198 -6.211 -0.010 1.00 0.00 N ATOM 271 CA PRO A 22 -8.237 -6.374 -1.031 1.00 0.00 C ATOM 272 C PRO A 22 -8.791 -5.037 -1.513 1.00 0.00 C ATOM 273 O PRO A 22 -9.705 -4.994 -2.337 1.00 0.00 O ATOM 274 CB PRO A 22 -9.324 -7.173 -0.307 1.00 0.00 C ATOM 275 CG PRO A 22 -9.129 -6.857 1.136 1.00 0.00 C ATOM 276 CD PRO A 22 -7.650 -6.656 1.319 1.00 0.00 C ATOM 0 HA PRO A 22 -7.855 -6.863 -1.927 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.319 -6.884 -0.645 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.222 -8.242 -0.496 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.682 -5.961 1.418 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.494 -7.668 1.766 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.438 -5.911 2.086 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.154 -7.577 1.624 1.00 0.00 H new ATOM 284 N ASP A 23 -8.232 -3.949 -0.996 1.00 0.00 N ATOM 285 CA ASP A 23 -8.669 -2.611 -1.375 1.00 0.00 C ATOM 286 C ASP A 23 -7.629 -1.931 -2.261 1.00 0.00 C ATOM 287 O ASP A 23 -6.463 -1.808 -1.887 1.00 0.00 O ATOM 288 CB ASP A 23 -8.928 -1.763 -0.129 1.00 0.00 C ATOM 289 CG ASP A 23 -10.350 -1.899 0.378 1.00 0.00 C ATOM 290 OD1 ASP A 23 -11.286 -1.776 -0.439 1.00 0.00 O ATOM 291 OD2 ASP A 23 -10.527 -2.130 1.592 1.00 0.00 O ATOM 0 H ASP A 23 -7.475 -3.967 -0.313 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.597 -2.705 -1.940 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.235 -2.058 0.659 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.725 -0.717 -0.357 1.00 0.00 H new ATOM 296 N LYS A 24 -8.060 -1.491 -3.439 1.00 0.00 N ATOM 297 CA LYS A 24 -7.168 -0.822 -4.379 1.00 0.00 C ATOM 298 C LYS A 24 -6.753 0.548 -3.855 1.00 0.00 C ATOM 299 O LYS A 24 -5.598 0.952 -3.992 1.00 0.00 O ATOM 300 CB LYS A 24 -7.849 -0.674 -5.742 1.00 0.00 C ATOM 301 CG LYS A 24 -9.138 0.128 -5.693 1.00 0.00 C ATOM 302 CD LYS A 24 -9.610 0.510 -7.086 1.00 0.00 C ATOM 303 CE LYS A 24 -11.113 0.736 -7.123 1.00 0.00 C ATOM 304 NZ LYS A 24 -11.602 0.994 -8.506 1.00 0.00 N ATOM 0 H LYS A 24 -9.022 -1.586 -3.765 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.273 -1.434 -4.491 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.158 -0.193 -6.434 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.062 -1.665 -6.142 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.911 -0.455 -5.193 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.984 1.029 -5.100 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.097 1.416 -7.409 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.342 -0.277 -7.791 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.622 -0.138 -6.715 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.369 1.581 -6.484 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -12.631 1.143 -8.488 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -11.136 1.842 -8.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.381 0.177 -9.110 1.00 0.00 H new ATOM 318 N TYR A 25 -7.700 1.258 -3.252 1.00 0.00 N ATOM 319 CA TYR A 25 -7.432 2.584 -2.708 1.00 0.00 C ATOM 320 C TYR A 25 -6.507 2.499 -1.498 1.00 0.00 C ATOM 321 O TYR A 25 -5.583 3.300 -1.349 1.00 0.00 O ATOM 322 CB TYR A 25 -8.741 3.272 -2.316 1.00 0.00 C ATOM 323 CG TYR A 25 -9.355 4.085 -3.432 1.00 0.00 C ATOM 324 CD1 TYR A 25 -10.106 3.476 -4.430 1.00 0.00 C ATOM 325 CD2 TYR A 25 -9.185 5.463 -3.490 1.00 0.00 C ATOM 326 CE1 TYR A 25 -10.669 4.215 -5.453 1.00 0.00 C ATOM 327 CE2 TYR A 25 -9.745 6.210 -4.508 1.00 0.00 C ATOM 328 CZ TYR A 25 -10.486 5.582 -5.487 1.00 0.00 C ATOM 329 OH TYR A 25 -11.044 6.322 -6.503 1.00 0.00 O ATOM 0 H TYR A 25 -8.660 0.937 -3.128 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.937 3.173 -3.481 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.456 2.516 -1.993 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.558 3.924 -1.462 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -10.252 2.406 -4.406 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -8.605 5.959 -2.726 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.249 3.725 -6.221 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -9.603 7.280 -4.537 1.00 0.00 H new ATOM 0 HH TYR A 25 -10.821 7.268 -6.379 1.00 0.00 H new ATOM 339 N LYS A 26 -6.761 1.522 -0.634 1.00 0.00 N ATOM 340 CA LYS A 26 -5.952 1.328 0.563 1.00 0.00 C ATOM 341 C LYS A 26 -4.471 1.233 0.210 1.00 0.00 C ATOM 342 O LYS A 26 -3.627 1.859 0.853 1.00 0.00 O ATOM 343 CB LYS A 26 -6.393 0.063 1.303 1.00 0.00 C ATOM 344 CG LYS A 26 -7.517 0.300 2.296 1.00 0.00 C ATOM 345 CD LYS A 26 -7.525 -0.754 3.391 1.00 0.00 C ATOM 346 CE LYS A 26 -6.485 -0.455 4.460 1.00 0.00 C ATOM 347 NZ LYS A 26 -6.949 0.595 5.408 1.00 0.00 N ATOM 0 H LYS A 26 -7.522 0.851 -0.741 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.098 2.191 1.213 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.714 -0.681 0.574 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.536 -0.357 1.830 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.407 1.289 2.742 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.474 0.290 1.773 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.514 -0.799 3.847 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.330 -1.734 2.956 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.259 -1.368 5.011 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -5.559 -0.132 3.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -6.212 0.770 6.121 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -7.141 1.474 4.886 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.819 0.276 5.881 1.00 0.00 H new ATOM 361 N LEU A 27 -4.162 0.449 -0.817 1.00 0.00 N ATOM 362 CA LEU A 27 -2.782 0.273 -1.257 1.00 0.00 C ATOM 363 C LEU A 27 -2.158 1.611 -1.640 1.00 0.00 C ATOM 364 O LEU A 27 -1.165 2.035 -1.049 1.00 0.00 O ATOM 365 CB LEU A 27 -2.724 -0.688 -2.446 1.00 0.00 C ATOM 366 CG LEU A 27 -1.326 -1.067 -2.934 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.591 -1.874 -1.875 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.409 -1.847 -4.238 1.00 0.00 C ATOM 0 H LEU A 27 -4.848 -0.075 -1.361 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.213 -0.149 -0.428 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.253 -1.602 -2.175 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.268 -0.239 -3.277 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.766 -0.150 -3.117 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.402 -2.135 -2.240 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.499 -1.281 -0.965 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.149 -2.785 -1.660 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.404 -2.108 -4.570 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.988 -2.757 -4.081 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.895 -1.235 -4.998 1.00 0.00 H new ATOM 380 N GLN A 28 -2.749 2.273 -2.630 1.00 0.00 N ATOM 381 CA GLN A 28 -2.252 3.564 -3.089 1.00 0.00 C ATOM 382 C GLN A 28 -1.792 4.420 -1.914 1.00 0.00 C ATOM 383 O GLN A 28 -0.694 4.975 -1.930 1.00 0.00 O ATOM 384 CB GLN A 28 -3.335 4.300 -3.879 1.00 0.00 C ATOM 385 CG GLN A 28 -3.784 3.562 -5.130 1.00 0.00 C ATOM 386 CD GLN A 28 -2.833 3.756 -6.295 1.00 0.00 C ATOM 387 OE1 GLN A 28 -1.801 3.091 -6.386 1.00 0.00 O ATOM 388 NE2 GLN A 28 -3.177 4.671 -7.193 1.00 0.00 N ATOM 0 H GLN A 28 -3.572 1.936 -3.129 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.397 3.384 -3.740 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.198 4.461 -3.233 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -2.961 5.284 -4.162 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.869 2.498 -4.909 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.777 3.909 -5.415 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.042 5.199 -7.077 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.576 4.846 -7.999 1.00 0.00 H new ATOM 397 N ALA A 29 -2.640 4.522 -0.896 1.00 0.00 N ATOM 398 CA ALA A 29 -2.320 5.309 0.289 1.00 0.00 C ATOM 399 C ALA A 29 -1.112 4.735 1.020 1.00 0.00 C ATOM 400 O ALA A 29 -0.311 5.474 1.593 1.00 0.00 O ATOM 401 CB ALA A 29 -3.521 5.374 1.220 1.00 0.00 C ATOM 0 H ALA A 29 -3.554 4.070 -0.868 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.070 6.320 -0.034 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.267 5.965 2.100 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.359 5.838 0.701 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.798 4.366 1.527 1.00 0.00 H new ATOM 407 N HIS A 30 -0.986 3.411 0.996 1.00 0.00 N ATOM 408 CA HIS A 30 0.126 2.737 1.658 1.00 0.00 C ATOM 409 C HIS A 30 1.437 3.005 0.925 1.00 0.00 C ATOM 410 O HIS A 30 2.496 3.110 1.544 1.00 0.00 O ATOM 411 CB HIS A 30 -0.133 1.232 1.730 1.00 0.00 C ATOM 412 CG HIS A 30 1.102 0.423 1.980 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.463 -0.033 3.230 1.00 0.00 N ATOM 414 CD2 HIS A 30 2.061 -0.013 1.130 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.593 -0.713 3.139 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.976 -0.716 1.875 1.00 0.00 N ATOM 0 H HIS A 30 -1.639 2.785 0.526 1.00 0.00 H new ATOM 0 HA HIS A 30 0.208 3.133 2.670 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.854 1.033 2.523 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.589 0.905 0.795 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.099 0.160 0.065 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.114 -1.186 3.958 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.815 -1.167 1.511 1.00 0.00 H new ATOM 424 N LEU A 31 1.359 3.114 -0.397 1.00 0.00 N ATOM 425 CA LEU A 31 2.539 3.369 -1.215 1.00 0.00 C ATOM 426 C LEU A 31 3.223 4.667 -0.795 1.00 0.00 C ATOM 427 O LEU A 31 4.370 4.924 -1.161 1.00 0.00 O ATOM 428 CB LEU A 31 2.155 3.437 -2.694 1.00 0.00 C ATOM 429 CG LEU A 31 1.361 2.248 -3.236 1.00 0.00 C ATOM 430 CD1 LEU A 31 1.010 2.463 -4.700 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.147 0.957 -3.059 1.00 0.00 C ATOM 0 H LEU A 31 0.490 3.030 -0.925 1.00 0.00 H new ATOM 0 HA LEU A 31 3.238 2.546 -1.066 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.571 4.343 -2.856 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.068 3.537 -3.282 1.00 0.00 H new ATOM 0 HG LEU A 31 0.433 2.167 -2.669 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.445 1.607 -5.068 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.407 3.366 -4.801 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.926 2.571 -5.282 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.567 0.121 -3.450 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.091 1.028 -3.600 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.347 0.795 -2.000 1.00 0.00 H new ATOM 443 N LYS A 32 2.511 5.481 -0.023 1.00 0.00 N ATOM 444 CA LYS A 32 3.049 6.751 0.450 1.00 0.00 C ATOM 445 C LYS A 32 3.888 6.552 1.708 1.00 0.00 C ATOM 446 O LYS A 32 4.726 7.387 2.046 1.00 0.00 O ATOM 447 CB LYS A 32 1.912 7.736 0.733 1.00 0.00 C ATOM 448 CG LYS A 32 0.989 7.957 -0.453 1.00 0.00 C ATOM 449 CD LYS A 32 0.207 9.252 -0.317 1.00 0.00 C ATOM 450 CE LYS A 32 -0.217 9.792 -1.675 1.00 0.00 C ATOM 451 NZ LYS A 32 -1.544 9.261 -2.093 1.00 0.00 N ATOM 0 H LYS A 32 1.560 5.284 0.288 1.00 0.00 H new ATOM 0 HA LYS A 32 3.690 7.159 -0.332 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.326 7.369 1.575 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.338 8.693 1.034 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.575 7.979 -1.372 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.296 7.120 -0.537 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.675 9.082 0.300 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.817 9.995 0.197 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -0.257 10.881 -1.637 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.532 9.527 -2.421 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -1.797 9.652 -3.023 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.499 8.224 -2.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.264 9.536 -1.394 1.00 0.00 H new ATOM 465 N VAL A 33 3.658 5.439 2.397 1.00 0.00 N ATOM 466 CA VAL A 33 4.394 5.128 3.617 1.00 0.00 C ATOM 467 C VAL A 33 5.888 5.003 3.339 1.00 0.00 C ATOM 468 O VAL A 33 6.710 5.089 4.253 1.00 0.00 O ATOM 469 CB VAL A 33 3.892 3.822 4.259 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.376 3.836 4.383 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.357 2.619 3.452 1.00 0.00 C ATOM 0 H VAL A 33 2.967 4.737 2.131 1.00 0.00 H new ATOM 0 HA VAL A 33 4.223 5.953 4.309 1.00 0.00 H new ATOM 0 HB VAL A 33 4.314 3.745 5.261 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.040 2.905 4.839 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.070 4.676 5.006 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.931 3.937 3.393 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.993 1.704 3.920 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.965 2.688 2.437 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.446 2.602 3.420 1.00 0.00 H new ATOM 481 N HIS A 34 6.235 4.801 2.072 1.00 0.00 N ATOM 482 CA HIS A 34 7.631 4.665 1.673 1.00 0.00 C ATOM 483 C HIS A 34 8.231 6.024 1.323 1.00 0.00 C ATOM 484 O HIS A 34 9.273 6.410 1.853 1.00 0.00 O ATOM 485 CB HIS A 34 7.753 3.718 0.479 1.00 0.00 C ATOM 486 CG HIS A 34 7.033 2.419 0.669 1.00 0.00 C ATOM 487 ND1 HIS A 34 7.385 1.497 1.632 1.00 0.00 N ATOM 488 CD2 HIS A 34 5.973 1.890 0.014 1.00 0.00 C ATOM 489 CE1 HIS A 34 6.575 0.457 1.560 1.00 0.00 C ATOM 490 NE2 HIS A 34 5.708 0.670 0.586 1.00 0.00 N ATOM 0 H HIS A 34 5.568 4.728 1.304 1.00 0.00 H new ATOM 0 HA HIS A 34 8.184 4.249 2.515 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.362 4.214 -0.409 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.808 3.516 0.293 1.00 0.00 H new ATOM 0 HD1 HIS A 34 8.152 1.602 2.296 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.436 2.343 -0.806 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.614 -0.419 2.190 1.00 0.00 H new