USER MOD reduce.3.24.130724 H: found=0, std=0, add=198, rem=0, adj=9 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 -156:sc= -1.93 USER MOD Set 1.2: A 14 THR OG1 : rot 95:sc= 0.209 USER MOD Set 1.3: A 17 CYS SG : rot 122:sc= 1.35 USER MOD Set 1.4: A 30 HIS : no HD1:sc= -0.8 K(o=-1.7,f=-7.2) USER MOD Set 1.5: A 34 HIS :FLIP no HE2:sc= -0.545 F(o=-2.5,f=-1.7) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 TYR OH : rot 150:sc= -0.0606 USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot -160:sc= -0.925 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+ -170:sc= 0 (180deg=-0.0526) USER MOD Single : A 28 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -3.829 -7.263 -3.368 1.00 0.00 N ATOM 105 CA LEU A 10 -2.822 -6.447 -4.038 1.00 0.00 C ATOM 106 C LEU A 10 -1.533 -6.396 -3.224 1.00 0.00 C ATOM 107 O LEU A 10 -1.474 -5.754 -2.175 1.00 0.00 O ATOM 108 CB LEU A 10 -3.352 -5.031 -4.265 1.00 0.00 C ATOM 109 CG LEU A 10 -4.630 -4.917 -5.098 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.395 -3.655 -4.731 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.300 -4.931 -6.583 1.00 0.00 C ATOM 0 HA LEU A 10 -2.603 -6.904 -5.003 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.534 -4.573 -3.293 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.572 -4.446 -4.752 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.263 -5.777 -4.879 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.301 -3.591 -5.334 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.663 -3.686 -3.675 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.770 -2.782 -4.921 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.220 -4.849 -7.161 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -3.647 -4.090 -6.819 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.795 -5.864 -6.835 1.00 0.00 H new ATOM 123 N LYS A 11 -0.502 -7.075 -3.714 1.00 0.00 N ATOM 124 CA LYS A 11 0.788 -7.105 -3.035 1.00 0.00 C ATOM 125 C LYS A 11 1.616 -5.873 -3.385 1.00 0.00 C ATOM 126 O LYS A 11 1.920 -5.629 -4.553 1.00 0.00 O ATOM 127 CB LYS A 11 1.556 -8.374 -3.412 1.00 0.00 C ATOM 128 CG LYS A 11 1.189 -9.581 -2.567 1.00 0.00 C ATOM 129 CD LYS A 11 2.242 -10.672 -2.664 1.00 0.00 C ATOM 130 CE LYS A 11 3.441 -10.368 -1.779 1.00 0.00 C ATOM 131 NZ LYS A 11 4.225 -11.596 -1.467 1.00 0.00 N ATOM 0 H LYS A 11 -0.535 -7.613 -4.580 1.00 0.00 H new ATOM 0 HA LYS A 11 0.605 -7.104 -1.960 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.368 -8.604 -4.461 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.625 -8.184 -3.314 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.074 -9.276 -1.527 1.00 0.00 H new ATOM 0 HG3 LYS A 11 0.226 -9.974 -2.892 1.00 0.00 H new ATOM 0 HD2 LYS A 11 1.806 -11.627 -2.372 1.00 0.00 H new ATOM 0 HD3 LYS A 11 2.568 -10.773 -3.699 1.00 0.00 H new ATOM 0 HE2 LYS A 11 4.085 -9.642 -2.276 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.100 -9.909 -0.851 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 5.034 -11.347 -0.862 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 3.618 -12.279 -0.970 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 4.572 -12.020 -2.351 1.00 0.00 H new ATOM 145 N CYS A 12 1.979 -5.101 -2.367 1.00 0.00 N ATOM 146 CA CYS A 12 2.773 -3.894 -2.566 1.00 0.00 C ATOM 147 C CYS A 12 3.957 -4.169 -3.488 1.00 0.00 C ATOM 148 O CYS A 12 4.634 -5.193 -3.383 1.00 0.00 O ATOM 149 CB CYS A 12 3.272 -3.359 -1.223 1.00 0.00 C ATOM 150 SG CYS A 12 4.433 -1.962 -1.364 1.00 0.00 S ATOM 0 H CYS A 12 1.736 -5.290 -1.395 1.00 0.00 H new ATOM 0 HA CYS A 12 2.136 -3.143 -3.034 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.414 -3.046 -0.627 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.759 -4.169 -0.680 1.00 0.00 H new ATOM 0 HG CYS A 12 5.176 -1.906 -0.299 1.00 0.00 H new ATOM 155 N PRO A 13 4.215 -3.234 -4.415 1.00 0.00 N ATOM 156 CA PRO A 13 5.318 -3.352 -5.373 1.00 0.00 C ATOM 157 C PRO A 13 6.683 -3.209 -4.707 1.00 0.00 C ATOM 158 O PRO A 13 7.662 -3.821 -5.135 1.00 0.00 O ATOM 159 CB PRO A 13 5.072 -2.193 -6.342 1.00 0.00 C ATOM 160 CG PRO A 13 4.300 -1.195 -5.550 1.00 0.00 C ATOM 161 CD PRO A 13 3.450 -1.989 -4.598 1.00 0.00 C ATOM 0 HA PRO A 13 5.337 -4.330 -5.853 1.00 0.00 H new ATOM 0 HB2 PRO A 13 6.011 -1.772 -6.702 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.513 -2.521 -7.218 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.968 -0.524 -5.010 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.683 -0.575 -6.200 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.306 -1.464 -3.654 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.459 -2.183 -5.010 1.00 0.00 H new ATOM 169 N THR A 14 6.741 -2.396 -3.656 1.00 0.00 N ATOM 170 CA THR A 14 7.985 -2.172 -2.932 1.00 0.00 C ATOM 171 C THR A 14 8.679 -3.490 -2.609 1.00 0.00 C ATOM 172 O THR A 14 8.074 -4.397 -2.038 1.00 0.00 O ATOM 173 CB THR A 14 7.741 -1.399 -1.621 1.00 0.00 C ATOM 174 OG1 THR A 14 7.176 -0.115 -1.908 1.00 0.00 O ATOM 175 CG2 THR A 14 9.038 -1.227 -0.845 1.00 0.00 C ATOM 0 H THR A 14 5.940 -1.882 -3.288 1.00 0.00 H new ATOM 0 HA THR A 14 8.626 -1.577 -3.583 1.00 0.00 H new ATOM 0 HB THR A 14 7.045 -1.973 -1.010 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.199 -0.166 -1.845 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.841 -0.679 0.076 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.450 -2.207 -0.603 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.754 -0.672 -1.451 1.00 0.00 H new ATOM 183 N ASP A 15 9.951 -3.590 -2.978 1.00 0.00 N ATOM 184 CA ASP A 15 10.728 -4.798 -2.727 1.00 0.00 C ATOM 185 C ASP A 15 10.675 -5.180 -1.251 1.00 0.00 C ATOM 186 O ASP A 15 10.114 -6.213 -0.887 1.00 0.00 O ATOM 187 CB ASP A 15 12.181 -4.595 -3.161 1.00 0.00 C ATOM 188 CG ASP A 15 12.967 -5.891 -3.174 1.00 0.00 C ATOM 189 OD1 ASP A 15 12.349 -6.958 -3.374 1.00 0.00 O ATOM 190 OD2 ASP A 15 14.201 -5.839 -2.983 1.00 0.00 O ATOM 0 H ASP A 15 10.466 -2.848 -3.452 1.00 0.00 H new ATOM 0 HA ASP A 15 10.292 -5.609 -3.311 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.201 -4.151 -4.156 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.663 -3.888 -2.486 1.00 0.00 H new ATOM 195 N GLY A 16 11.264 -4.340 -0.405 1.00 0.00 N ATOM 196 CA GLY A 16 11.273 -4.609 1.021 1.00 0.00 C ATOM 197 C GLY A 16 9.938 -4.310 1.676 1.00 0.00 C ATOM 198 O GLY A 16 9.862 -3.511 2.610 1.00 0.00 O ATOM 0 H GLY A 16 11.735 -3.479 -0.682 1.00 0.00 H new ATOM 0 HA2 GLY A 16 11.530 -5.655 1.189 1.00 0.00 H new ATOM 0 HA3 GLY A 16 12.050 -4.009 1.496 1.00 0.00 H new ATOM 202 N CYS A 17 8.883 -4.951 1.184 1.00 0.00 N ATOM 203 CA CYS A 17 7.545 -4.748 1.726 1.00 0.00 C ATOM 204 C CYS A 17 6.666 -5.971 1.476 1.00 0.00 C ATOM 205 O CYS A 17 6.680 -6.546 0.387 1.00 0.00 O ATOM 206 CB CYS A 17 6.902 -3.508 1.101 1.00 0.00 C ATOM 207 SG CYS A 17 5.530 -2.812 2.076 1.00 0.00 S ATOM 0 H CYS A 17 8.929 -5.615 0.411 1.00 0.00 H new ATOM 0 HA CYS A 17 7.634 -4.600 2.802 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.666 -2.742 0.971 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.534 -3.764 0.107 1.00 0.00 H new ATOM 0 HG CYS A 17 5.790 -1.572 2.367 1.00 0.00 H new ATOM 212 N ASP A 18 5.904 -6.362 2.491 1.00 0.00 N ATOM 213 CA ASP A 18 5.018 -7.515 2.381 1.00 0.00 C ATOM 214 C ASP A 18 3.583 -7.133 2.734 1.00 0.00 C ATOM 215 O ASP A 18 2.877 -7.887 3.404 1.00 0.00 O ATOM 216 CB ASP A 18 5.498 -8.643 3.296 1.00 0.00 C ATOM 217 CG ASP A 18 6.930 -9.049 3.010 1.00 0.00 C ATOM 218 OD1 ASP A 18 7.176 -9.643 1.939 1.00 0.00 O ATOM 219 OD2 ASP A 18 7.806 -8.773 3.856 1.00 0.00 O ATOM 0 H ASP A 18 5.882 -5.898 3.399 1.00 0.00 H new ATOM 0 HA ASP A 18 5.039 -7.862 1.348 1.00 0.00 H new ATOM 0 HB2 ASP A 18 5.414 -8.325 4.335 1.00 0.00 H new ATOM 0 HB3 ASP A 18 4.847 -9.508 3.174 1.00 0.00 H new ATOM 224 N TYR A 19 3.160 -5.959 2.280 1.00 0.00 N ATOM 225 CA TYR A 19 1.812 -5.476 2.551 1.00 0.00 C ATOM 226 C TYR A 19 0.852 -5.888 1.439 1.00 0.00 C ATOM 227 O TYR A 19 1.145 -5.718 0.256 1.00 0.00 O ATOM 228 CB TYR A 19 1.813 -3.953 2.700 1.00 0.00 C ATOM 229 CG TYR A 19 0.429 -3.344 2.706 1.00 0.00 C ATOM 230 CD1 TYR A 19 -0.314 -3.270 3.878 1.00 0.00 C ATOM 231 CD2 TYR A 19 -0.136 -2.844 1.539 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.579 -2.715 3.888 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.399 -2.285 1.540 1.00 0.00 C ATOM 234 CZ TYR A 19 -2.117 -2.223 2.716 1.00 0.00 C ATOM 235 OH TYR A 19 -3.377 -1.669 2.721 1.00 0.00 O ATOM 0 H TYR A 19 3.731 -5.324 1.722 1.00 0.00 H new ATOM 0 HA TYR A 19 1.474 -5.926 3.484 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.322 -3.687 3.627 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.389 -3.517 1.884 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.105 -3.653 4.797 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.422 -2.893 0.616 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -2.144 -2.666 4.807 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -1.822 -1.898 0.625 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.434 -0.979 2.028 1.00 0.00 H new ATOM 245 N SER A 20 -0.297 -6.430 1.829 1.00 0.00 N ATOM 246 CA SER A 20 -1.301 -6.870 0.867 1.00 0.00 C ATOM 247 C SER A 20 -2.706 -6.536 1.356 1.00 0.00 C ATOM 248 O SER A 20 -3.022 -6.698 2.536 1.00 0.00 O ATOM 249 CB SER A 20 -1.178 -8.376 0.623 1.00 0.00 C ATOM 250 OG SER A 20 -1.241 -9.097 1.841 1.00 0.00 O ATOM 0 H SER A 20 -0.556 -6.575 2.805 1.00 0.00 H new ATOM 0 HA SER A 20 -1.127 -6.341 -0.070 1.00 0.00 H new ATOM 0 HB2 SER A 20 -1.977 -8.706 -0.041 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.236 -8.590 0.118 1.00 0.00 H new ATOM 0 HG SER A 20 -1.162 -10.056 1.658 1.00 0.00 H new ATOM 256 N THR A 21 -3.549 -6.067 0.441 1.00 0.00 N ATOM 257 CA THR A 21 -4.921 -5.708 0.777 1.00 0.00 C ATOM 258 C THR A 21 -5.824 -5.776 -0.449 1.00 0.00 C ATOM 259 O THR A 21 -5.439 -5.395 -1.555 1.00 0.00 O ATOM 260 CB THR A 21 -4.999 -4.293 1.381 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.287 -4.083 1.972 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.746 -3.236 0.316 1.00 0.00 C ATOM 0 H THR A 21 -3.305 -5.927 -0.539 1.00 0.00 H new ATOM 0 HA THR A 21 -5.264 -6.431 1.517 1.00 0.00 H new ATOM 0 HB THR A 21 -4.229 -4.206 2.148 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.451 -3.121 2.065 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.806 -2.245 0.766 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.754 -3.381 -0.112 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.496 -3.324 -0.470 1.00 0.00 H new ATOM 270 N PRO A 22 -7.054 -6.272 -0.252 1.00 0.00 N ATOM 271 CA PRO A 22 -8.038 -6.401 -1.331 1.00 0.00 C ATOM 272 C PRO A 22 -8.553 -5.047 -1.810 1.00 0.00 C ATOM 273 O PRO A 22 -9.256 -4.961 -2.817 1.00 0.00 O ATOM 274 CB PRO A 22 -9.169 -7.206 -0.686 1.00 0.00 C ATOM 275 CG PRO A 22 -9.049 -6.927 0.772 1.00 0.00 C ATOM 276 CD PRO A 22 -7.580 -6.746 1.039 1.00 0.00 C ATOM 0 HA PRO A 22 -7.613 -6.873 -2.217 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.142 -6.899 -1.069 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.066 -8.271 -0.895 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.609 -6.032 1.046 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.454 -7.749 1.361 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.402 -6.023 1.835 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.109 -7.680 1.346 1.00 0.00 H new ATOM 284 N ASP A 23 -8.200 -3.994 -1.082 1.00 0.00 N ATOM 285 CA ASP A 23 -8.626 -2.644 -1.433 1.00 0.00 C ATOM 286 C ASP A 23 -7.586 -1.959 -2.314 1.00 0.00 C ATOM 287 O ASP A 23 -6.395 -1.960 -2.004 1.00 0.00 O ATOM 288 CB ASP A 23 -8.866 -1.817 -0.169 1.00 0.00 C ATOM 289 CG ASP A 23 -10.288 -1.940 0.341 1.00 0.00 C ATOM 290 OD1 ASP A 23 -11.184 -2.258 -0.469 1.00 0.00 O ATOM 291 OD2 ASP A 23 -10.505 -1.720 1.551 1.00 0.00 O ATOM 0 H ASP A 23 -7.620 -4.049 -0.245 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.559 -2.717 -1.992 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -8.175 -2.139 0.610 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.647 -0.770 -0.376 1.00 0.00 H new ATOM 296 N LYS A 24 -8.045 -1.374 -3.416 1.00 0.00 N ATOM 297 CA LYS A 24 -7.156 -0.684 -4.344 1.00 0.00 C ATOM 298 C LYS A 24 -6.767 0.689 -3.805 1.00 0.00 C ATOM 299 O LYS A 24 -5.611 1.101 -3.906 1.00 0.00 O ATOM 300 CB LYS A 24 -7.827 -0.536 -5.711 1.00 0.00 C ATOM 301 CG LYS A 24 -9.111 0.274 -5.673 1.00 0.00 C ATOM 302 CD LYS A 24 -10.038 -0.097 -6.819 1.00 0.00 C ATOM 303 CE LYS A 24 -11.427 0.492 -6.625 1.00 0.00 C ATOM 304 NZ LYS A 24 -12.317 -0.426 -5.861 1.00 0.00 N ATOM 0 H LYS A 24 -9.028 -1.364 -3.688 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.251 -1.282 -4.454 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -7.128 -0.062 -6.400 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -8.044 -1.527 -6.109 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.620 0.107 -4.724 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.874 1.337 -5.725 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -9.618 0.261 -7.759 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -10.109 -1.182 -6.894 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.348 1.443 -6.098 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -11.871 0.702 -7.598 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -13.254 0.011 -5.750 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -12.413 -1.324 -6.376 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.906 -0.607 -4.923 1.00 0.00 H new ATOM 318 N TYR A 25 -7.738 1.391 -3.232 1.00 0.00 N ATOM 319 CA TYR A 25 -7.497 2.718 -2.678 1.00 0.00 C ATOM 320 C TYR A 25 -6.560 2.645 -1.476 1.00 0.00 C ATOM 321 O TYR A 25 -5.642 3.453 -1.339 1.00 0.00 O ATOM 322 CB TYR A 25 -8.819 3.371 -2.270 1.00 0.00 C ATOM 323 CG TYR A 25 -9.507 4.103 -3.400 1.00 0.00 C ATOM 324 CD1 TYR A 25 -10.084 3.407 -4.455 1.00 0.00 C ATOM 325 CD2 TYR A 25 -9.579 5.491 -3.413 1.00 0.00 C ATOM 326 CE1 TYR A 25 -10.713 4.072 -5.490 1.00 0.00 C ATOM 327 CE2 TYR A 25 -10.208 6.163 -4.443 1.00 0.00 C ATOM 328 CZ TYR A 25 -10.773 5.450 -5.479 1.00 0.00 C ATOM 329 OH TYR A 25 -11.399 6.117 -6.507 1.00 0.00 O ATOM 0 H TYR A 25 -8.699 1.063 -3.139 1.00 0.00 H new ATOM 0 HA TYR A 25 -7.022 3.325 -3.449 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.490 2.603 -1.884 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.633 4.071 -1.455 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -10.040 2.328 -4.466 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -9.136 6.053 -2.604 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -11.155 3.516 -6.303 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -10.257 7.242 -4.437 1.00 0.00 H new ATOM 0 HH TYR A 25 -11.354 7.083 -6.346 1.00 0.00 H new ATOM 339 N LYS A 26 -6.799 1.669 -0.607 1.00 0.00 N ATOM 340 CA LYS A 26 -5.978 1.486 0.584 1.00 0.00 C ATOM 341 C LYS A 26 -4.501 1.387 0.216 1.00 0.00 C ATOM 342 O LYS A 26 -3.653 2.039 0.826 1.00 0.00 O ATOM 343 CB LYS A 26 -6.412 0.228 1.340 1.00 0.00 C ATOM 344 CG LYS A 26 -7.488 0.485 2.380 1.00 0.00 C ATOM 345 CD LYS A 26 -7.871 -0.790 3.112 1.00 0.00 C ATOM 346 CE LYS A 26 -8.547 -0.488 4.441 1.00 0.00 C ATOM 347 NZ LYS A 26 -7.569 -0.048 5.473 1.00 0.00 N ATOM 0 H LYS A 26 -7.555 0.992 -0.705 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.117 2.355 1.228 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.779 -0.508 0.624 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.542 -0.210 1.830 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -7.133 1.225 3.097 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -8.369 0.907 1.897 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.541 -1.382 2.488 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -6.980 -1.393 3.285 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -9.298 0.289 4.298 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -9.071 -1.377 4.792 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.036 -0.015 6.402 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -6.775 -0.719 5.508 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -7.212 0.898 5.232 1.00 0.00 H new ATOM 361 N LEU A 27 -4.200 0.568 -0.787 1.00 0.00 N ATOM 362 CA LEU A 27 -2.824 0.385 -1.237 1.00 0.00 C ATOM 363 C LEU A 27 -2.197 1.719 -1.629 1.00 0.00 C ATOM 364 O LEU A 27 -1.162 2.110 -1.089 1.00 0.00 O ATOM 365 CB LEU A 27 -2.780 -0.580 -2.424 1.00 0.00 C ATOM 366 CG LEU A 27 -1.389 -0.922 -2.959 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.594 -1.699 -1.921 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.496 -1.714 -4.254 1.00 0.00 C ATOM 0 H LEU A 27 -4.889 0.021 -1.303 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.250 -0.036 -0.411 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.273 -1.507 -2.131 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.365 -0.151 -3.237 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.862 0.009 -3.168 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.393 -1.934 -2.319 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.487 -1.097 -1.019 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.117 -2.624 -1.680 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.497 -1.949 -4.621 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -2.042 -2.639 -4.070 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -2.026 -1.122 -5.000 1.00 0.00 H new ATOM 380 N GLN A 28 -2.831 2.412 -2.568 1.00 0.00 N ATOM 381 CA GLN A 28 -2.336 3.703 -3.030 1.00 0.00 C ATOM 382 C GLN A 28 -1.849 4.550 -1.859 1.00 0.00 C ATOM 383 O GLN A 28 -0.771 5.141 -1.914 1.00 0.00 O ATOM 384 CB GLN A 28 -3.430 4.450 -3.794 1.00 0.00 C ATOM 385 CG GLN A 28 -3.872 3.746 -5.067 1.00 0.00 C ATOM 386 CD GLN A 28 -3.025 4.122 -6.266 1.00 0.00 C ATOM 387 OE1 GLN A 28 -2.061 3.432 -6.601 1.00 0.00 O ATOM 388 NE2 GLN A 28 -3.379 5.221 -6.921 1.00 0.00 N ATOM 0 H GLN A 28 -3.689 2.101 -3.024 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.495 3.522 -3.699 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.294 4.579 -3.142 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.069 5.447 -4.047 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.824 2.667 -4.917 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.914 3.993 -5.271 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -4.185 5.763 -6.609 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -2.845 5.523 -7.736 1.00 0.00 H new ATOM 397 N ALA A 29 -2.650 4.604 -0.800 1.00 0.00 N ATOM 398 CA ALA A 29 -2.300 5.377 0.385 1.00 0.00 C ATOM 399 C ALA A 29 -1.097 4.771 1.099 1.00 0.00 C ATOM 400 O ALA A 29 -0.294 5.486 1.700 1.00 0.00 O ATOM 401 CB ALA A 29 -3.489 5.463 1.330 1.00 0.00 C ATOM 0 H ALA A 29 -3.546 4.121 -0.739 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.031 6.384 0.065 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.213 6.043 2.210 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.323 5.948 0.823 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.785 4.459 1.635 1.00 0.00 H new ATOM 407 N HIS A 30 -0.978 3.449 1.031 1.00 0.00 N ATOM 408 CA HIS A 30 0.128 2.747 1.672 1.00 0.00 C ATOM 409 C HIS A 30 1.438 3.010 0.936 1.00 0.00 C ATOM 410 O HIS A 30 2.465 3.293 1.556 1.00 0.00 O ATOM 411 CB HIS A 30 -0.152 1.244 1.718 1.00 0.00 C ATOM 412 CG HIS A 30 1.073 0.413 1.950 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.639 0.239 3.195 1.00 0.00 N ATOM 414 CD2 HIS A 30 1.838 -0.295 1.087 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.702 -0.539 3.088 1.00 0.00 C ATOM 416 NE2 HIS A 30 2.844 -0.877 1.819 1.00 0.00 N ATOM 0 H HIS A 30 -1.634 2.842 0.539 1.00 0.00 H new ATOM 0 HA HIS A 30 0.222 3.123 2.691 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.874 1.041 2.509 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.615 0.940 0.779 1.00 0.00 H new ATOM 0 HD2 HIS A 30 1.686 -0.386 0.022 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.345 -0.846 3.900 1.00 0.00 H new ATOM 0 HE2 HIS A 30 3.581 -1.474 1.444 1.00 0.00 H new ATOM 424 N LEU A 31 1.397 2.914 -0.388 1.00 0.00 N ATOM 425 CA LEU A 31 2.581 3.141 -1.209 1.00 0.00 C ATOM 426 C LEU A 31 3.245 4.467 -0.853 1.00 0.00 C ATOM 427 O LEU A 31 4.405 4.703 -1.189 1.00 0.00 O ATOM 428 CB LEU A 31 2.208 3.126 -2.692 1.00 0.00 C ATOM 429 CG LEU A 31 1.355 1.946 -3.159 1.00 0.00 C ATOM 430 CD1 LEU A 31 1.004 2.089 -4.631 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.081 0.632 -2.907 1.00 0.00 C ATOM 0 H LEU A 31 0.556 2.680 -0.916 1.00 0.00 H new ATOM 0 HA LEU A 31 3.290 2.337 -1.011 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.673 4.048 -2.921 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.127 3.138 -3.277 1.00 0.00 H new ATOM 0 HG LEU A 31 0.428 1.943 -2.585 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.397 1.240 -4.944 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.444 3.012 -4.784 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.919 2.118 -5.222 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.460 -0.197 -3.245 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.024 0.626 -3.454 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.280 0.525 -1.841 1.00 0.00 H new ATOM 443 N LYS A 32 2.501 5.330 -0.169 1.00 0.00 N ATOM 444 CA LYS A 32 3.017 6.631 0.237 1.00 0.00 C ATOM 445 C LYS A 32 3.870 6.510 1.496 1.00 0.00 C ATOM 446 O LYS A 32 4.823 7.266 1.688 1.00 0.00 O ATOM 447 CB LYS A 32 1.863 7.606 0.483 1.00 0.00 C ATOM 448 CG LYS A 32 1.080 7.950 -0.773 1.00 0.00 C ATOM 449 CD LYS A 32 -0.212 8.678 -0.442 1.00 0.00 C ATOM 450 CE LYS A 32 0.043 10.137 -0.096 1.00 0.00 C ATOM 451 NZ LYS A 32 -1.174 10.798 0.452 1.00 0.00 N ATOM 0 H LYS A 32 1.538 5.151 0.116 1.00 0.00 H new ATOM 0 HA LYS A 32 3.643 7.013 -0.570 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.184 7.174 1.218 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.260 8.524 0.917 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.692 8.572 -1.426 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.854 7.037 -1.323 1.00 0.00 H new ATOM 0 HD2 LYS A 32 -0.892 8.618 -1.291 1.00 0.00 H new ATOM 0 HD3 LYS A 32 -0.704 8.185 0.396 1.00 0.00 H new ATOM 0 HE2 LYS A 32 0.851 10.202 0.633 1.00 0.00 H new ATOM 0 HE3 LYS A 32 0.375 10.669 -0.988 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -0.959 11.791 0.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.937 10.759 -0.253 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -1.476 10.306 1.317 1.00 0.00 H new ATOM 465 N VAL A 33 3.523 5.553 2.351 1.00 0.00 N ATOM 466 CA VAL A 33 4.259 5.331 3.590 1.00 0.00 C ATOM 467 C VAL A 33 5.747 5.140 3.319 1.00 0.00 C ATOM 468 O VAL A 33 6.582 5.362 4.196 1.00 0.00 O ATOM 469 CB VAL A 33 3.724 4.102 4.348 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.216 4.197 4.524 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.104 2.821 3.620 1.00 0.00 C ATOM 0 H VAL A 33 2.737 4.919 2.208 1.00 0.00 H new ATOM 0 HA VAL A 33 4.116 6.219 4.206 1.00 0.00 H new ATOM 0 HB VAL A 33 4.180 4.080 5.338 1.00 0.00 H new ATOM 0 HG11 VAL A 33 1.856 3.320 5.062 1.00 0.00 H new ATOM 0 HG12 VAL A 33 1.972 5.095 5.091 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.738 4.244 3.546 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.718 1.962 4.169 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.677 2.832 2.617 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.190 2.750 3.551 1.00 0.00 H new ATOM 481 N HIS A 34 6.072 4.726 2.098 1.00 0.00 N ATOM 482 CA HIS A 34 7.461 4.506 1.710 1.00 0.00 C ATOM 483 C HIS A 34 8.112 5.809 1.258 1.00 0.00 C ATOM 484 O HIS A 34 9.205 6.158 1.706 1.00 0.00 O ATOM 485 CB HIS A 34 7.541 3.467 0.591 1.00 0.00 C ATOM 486 CG HIS A 34 6.798 2.202 0.894 1.00 0.00 C ATOM 487 ND1 HIS A 34 5.801 1.579 0.223 1.00 0.00 N flip ATOM 488 CD2 HIS A 34 7.052 1.428 2.006 1.00 0.00 C flip ATOM 489 CE1 HIS A 34 5.476 0.450 0.934 1.00 0.00 C flip ATOM 490 NE2 HIS A 34 6.245 0.382 2.005 1.00 0.00 N flip ATOM 0 H HIS A 34 5.393 4.536 1.361 1.00 0.00 H new ATOM 0 HA HIS A 34 8.001 4.134 2.581 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.143 3.901 -0.326 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.588 3.228 0.403 1.00 0.00 H new ATOM 0 HD1 HIS A 34 5.371 1.890 -0.648 1.00 0.00 H new ATOM 0 HD2 HIS A 34 7.795 1.643 2.760 1.00 0.00 H new ATOM 0 HE1 HIS A 34 4.715 -0.266 0.661 1.00 0.00 H new