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 155:sc= -0.745 USER MOD Set 1.2: A 14 THR OG1 : rot 92:sc= 0.59 USER MOD Set 1.3: A 17 CYS SG : rot -147:sc= -0.0744 USER MOD Set 1.4: A 30 HIS : no HE2:sc= 0.128 K(o=-1.5,f=-4.8) USER MOD Set 1.5: A 34 HIS : no HE2:sc= -1.36 K(o=-1.5,f=-0.29) 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 80:sc= -0.941 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=-0.0038) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 104 N LEU A 10 -3.997 -7.398 -3.473 1.00 0.00 N ATOM 105 CA LEU A 10 -3.038 -6.515 -4.129 1.00 0.00 C ATOM 106 C LEU A 10 -1.768 -6.374 -3.296 1.00 0.00 C ATOM 107 O LEU A 10 -1.764 -5.713 -2.257 1.00 0.00 O ATOM 108 CB LEU A 10 -3.662 -5.139 -4.366 1.00 0.00 C ATOM 109 CG LEU A 10 -5.007 -5.127 -5.093 1.00 0.00 C ATOM 110 CD1 LEU A 10 -5.586 -3.721 -5.123 1.00 0.00 C ATOM 111 CD2 LEU A 10 -4.856 -5.674 -6.504 1.00 0.00 C ATOM 0 HA LEU A 10 -2.772 -6.957 -5.089 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -3.789 -4.649 -3.401 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.957 -4.536 -4.939 1.00 0.00 H new ATOM 0 HG LEU A 10 -5.698 -5.770 -4.548 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -6.543 -3.733 -5.644 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -5.733 -3.366 -4.103 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.898 -3.055 -5.643 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -5.823 -5.658 -7.006 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.149 -5.058 -7.059 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -4.488 -6.699 -6.459 1.00 0.00 H new ATOM 123 N LYS A 11 -0.691 -6.999 -3.759 1.00 0.00 N ATOM 124 CA LYS A 11 0.587 -6.941 -3.059 1.00 0.00 C ATOM 125 C LYS A 11 1.349 -5.670 -3.421 1.00 0.00 C ATOM 126 O LYS A 11 1.428 -5.292 -4.590 1.00 0.00 O ATOM 127 CB LYS A 11 1.434 -8.169 -3.399 1.00 0.00 C ATOM 128 CG LYS A 11 0.990 -9.432 -2.681 1.00 0.00 C ATOM 129 CD LYS A 11 1.294 -10.675 -3.500 1.00 0.00 C ATOM 130 CE LYS A 11 2.749 -11.095 -3.356 1.00 0.00 C ATOM 131 NZ LYS A 11 2.955 -11.987 -2.181 1.00 0.00 N ATOM 0 H LYS A 11 -0.678 -7.552 -4.616 1.00 0.00 H new ATOM 0 HA LYS A 11 0.386 -6.931 -1.988 1.00 0.00 H new ATOM 0 HB2 LYS A 11 1.395 -8.340 -4.475 1.00 0.00 H new ATOM 0 HB3 LYS A 11 2.474 -7.964 -3.146 1.00 0.00 H new ATOM 0 HG2 LYS A 11 1.493 -9.499 -1.716 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -0.080 -9.380 -2.480 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.645 -11.490 -3.180 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.071 -10.484 -4.550 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.070 -11.608 -4.262 1.00 0.00 H new ATOM 0 HE3 LYS A 11 3.375 -10.208 -3.253 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 3.959 -12.251 -2.117 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 2.672 -11.489 -1.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 2.378 -12.845 -2.291 1.00 0.00 H new ATOM 145 N CYS A 12 1.909 -5.013 -2.410 1.00 0.00 N ATOM 146 CA CYS A 12 2.665 -3.785 -2.622 1.00 0.00 C ATOM 147 C CYS A 12 3.893 -4.044 -3.490 1.00 0.00 C ATOM 148 O CYS A 12 4.602 -5.037 -3.326 1.00 0.00 O ATOM 149 CB CYS A 12 3.094 -3.188 -1.280 1.00 0.00 C ATOM 150 SG CYS A 12 4.208 -1.754 -1.425 1.00 0.00 S ATOM 0 H CYS A 12 1.853 -5.311 -1.436 1.00 0.00 H new ATOM 0 HA CYS A 12 2.019 -3.076 -3.139 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.204 -2.888 -0.727 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.589 -3.961 -0.692 1.00 0.00 H new ATOM 0 HG CYS A 12 4.100 -1.012 -0.363 1.00 0.00 H new ATOM 155 N PRO A 13 4.151 -3.130 -4.437 1.00 0.00 N ATOM 156 CA PRO A 13 5.293 -3.237 -5.350 1.00 0.00 C ATOM 157 C PRO A 13 6.625 -3.021 -4.640 1.00 0.00 C ATOM 158 O PRO A 13 7.641 -3.610 -5.011 1.00 0.00 O ATOM 159 CB PRO A 13 5.041 -2.120 -6.366 1.00 0.00 C ATOM 160 CG PRO A 13 4.204 -1.126 -5.636 1.00 0.00 C ATOM 161 CD PRO A 13 3.349 -1.922 -4.690 1.00 0.00 C ATOM 0 HA PRO A 13 5.367 -4.229 -5.796 1.00 0.00 H new ATOM 0 HB2 PRO A 13 5.976 -1.676 -6.706 1.00 0.00 H new ATOM 0 HB3 PRO A 13 4.527 -2.497 -7.250 1.00 0.00 H new ATOM 0 HG2 PRO A 13 4.827 -0.414 -5.094 1.00 0.00 H new ATOM 0 HG3 PRO A 13 3.589 -0.550 -6.328 1.00 0.00 H new ATOM 0 HD2 PRO A 13 3.149 -1.373 -3.770 1.00 0.00 H new ATOM 0 HD3 PRO A 13 2.383 -2.167 -5.131 1.00 0.00 H new ATOM 169 N THR A 14 6.614 -2.173 -3.616 1.00 0.00 N ATOM 170 CA THR A 14 7.821 -1.879 -2.854 1.00 0.00 C ATOM 171 C THR A 14 8.611 -3.150 -2.563 1.00 0.00 C ATOM 172 O THR A 14 8.095 -4.087 -1.953 1.00 0.00 O ATOM 173 CB THR A 14 7.489 -1.178 -1.523 1.00 0.00 C ATOM 174 OG1 THR A 14 6.746 0.020 -1.773 1.00 0.00 O ATOM 175 CG2 THR A 14 8.759 -0.844 -0.756 1.00 0.00 C ATOM 0 H THR A 14 5.782 -1.678 -3.295 1.00 0.00 H new ATOM 0 HA THR A 14 8.426 -1.211 -3.467 1.00 0.00 H new ATOM 0 HB THR A 14 6.888 -1.858 -0.919 1.00 0.00 H new ATOM 0 HG1 THR A 14 5.787 -0.177 -1.740 1.00 0.00 H new ATOM 0 HG21 THR A 14 8.499 -0.350 0.180 1.00 0.00 H new ATOM 0 HG22 THR A 14 9.307 -1.762 -0.542 1.00 0.00 H new ATOM 0 HG23 THR A 14 9.382 -0.181 -1.356 1.00 0.00 H new ATOM 183 N ASP A 15 9.865 -3.176 -3.002 1.00 0.00 N ATOM 184 CA ASP A 15 10.727 -4.332 -2.786 1.00 0.00 C ATOM 185 C ASP A 15 10.789 -4.695 -1.306 1.00 0.00 C ATOM 186 O ASP A 15 11.030 -3.839 -0.456 1.00 0.00 O ATOM 187 CB ASP A 15 12.134 -4.051 -3.315 1.00 0.00 C ATOM 188 CG ASP A 15 13.181 -4.940 -2.674 1.00 0.00 C ATOM 189 OD1 ASP A 15 13.036 -6.178 -2.752 1.00 0.00 O ATOM 190 OD2 ASP A 15 14.146 -4.399 -2.094 1.00 0.00 O ATOM 0 H ASP A 15 10.307 -2.410 -3.510 1.00 0.00 H new ATOM 0 HA ASP A 15 10.304 -5.176 -3.331 1.00 0.00 H new ATOM 0 HB2 ASP A 15 12.149 -4.197 -4.395 1.00 0.00 H new ATOM 0 HB3 ASP A 15 12.386 -3.007 -3.131 1.00 0.00 H new ATOM 195 N GLY A 16 10.569 -5.971 -1.005 1.00 0.00 N ATOM 196 CA GLY A 16 10.603 -6.425 0.373 1.00 0.00 C ATOM 197 C GLY A 16 9.270 -6.253 1.074 1.00 0.00 C ATOM 198 O GLY A 16 8.835 -7.129 1.822 1.00 0.00 O ATOM 0 H GLY A 16 10.368 -6.699 -1.691 1.00 0.00 H new ATOM 0 HA2 GLY A 16 10.890 -7.476 0.399 1.00 0.00 H new ATOM 0 HA3 GLY A 16 11.369 -5.872 0.916 1.00 0.00 H new ATOM 202 N CYS A 17 8.619 -5.120 0.832 1.00 0.00 N ATOM 203 CA CYS A 17 7.328 -4.833 1.447 1.00 0.00 C ATOM 204 C CYS A 17 6.324 -5.942 1.144 1.00 0.00 C ATOM 205 O CYS A 17 5.980 -6.182 -0.013 1.00 0.00 O ATOM 206 CB CYS A 17 6.789 -3.491 0.948 1.00 0.00 C ATOM 207 SG CYS A 17 5.697 -2.642 2.134 1.00 0.00 S ATOM 0 H CYS A 17 8.964 -4.385 0.214 1.00 0.00 H new ATOM 0 HA CYS A 17 7.471 -4.780 2.526 1.00 0.00 H new ATOM 0 HB2 CYS A 17 7.630 -2.838 0.713 1.00 0.00 H new ATOM 0 HB3 CYS A 17 6.242 -3.654 0.019 1.00 0.00 H new ATOM 0 HG CYS A 17 4.788 -1.975 1.486 1.00 0.00 H new ATOM 212 N ASP A 18 5.857 -6.612 2.191 1.00 0.00 N ATOM 213 CA ASP A 18 4.891 -7.694 2.039 1.00 0.00 C ATOM 214 C ASP A 18 3.490 -7.229 2.422 1.00 0.00 C ATOM 215 O ASP A 18 2.745 -7.952 3.084 1.00 0.00 O ATOM 216 CB ASP A 18 5.297 -8.893 2.897 1.00 0.00 C ATOM 217 CG ASP A 18 5.511 -8.519 4.350 1.00 0.00 C ATOM 218 OD1 ASP A 18 4.570 -7.981 4.969 1.00 0.00 O ATOM 219 OD2 ASP A 18 6.621 -8.765 4.869 1.00 0.00 O ATOM 0 H ASP A 18 6.132 -6.425 3.155 1.00 0.00 H new ATOM 0 HA ASP A 18 4.881 -7.994 0.991 1.00 0.00 H new ATOM 0 HB2 ASP A 18 4.526 -9.660 2.832 1.00 0.00 H new ATOM 0 HB3 ASP A 18 6.213 -9.328 2.498 1.00 0.00 H new ATOM 224 N TYR A 19 3.138 -6.019 2.002 1.00 0.00 N ATOM 225 CA TYR A 19 1.827 -5.456 2.304 1.00 0.00 C ATOM 226 C TYR A 19 0.797 -5.888 1.266 1.00 0.00 C ATOM 227 O TYR A 19 1.049 -5.828 0.062 1.00 0.00 O ATOM 228 CB TYR A 19 1.905 -3.929 2.359 1.00 0.00 C ATOM 229 CG TYR A 19 0.562 -3.262 2.553 1.00 0.00 C ATOM 230 CD1 TYR A 19 0.063 -3.020 3.827 1.00 0.00 C ATOM 231 CD2 TYR A 19 -0.207 -2.873 1.464 1.00 0.00 C ATOM 232 CE1 TYR A 19 -1.164 -2.411 4.010 1.00 0.00 C ATOM 233 CE2 TYR A 19 -1.433 -2.261 1.637 1.00 0.00 C ATOM 234 CZ TYR A 19 -1.907 -2.033 2.912 1.00 0.00 C ATOM 235 OH TYR A 19 -3.130 -1.426 3.088 1.00 0.00 O ATOM 0 H TYR A 19 3.742 -5.409 1.451 1.00 0.00 H new ATOM 0 HA TYR A 19 1.513 -5.832 3.278 1.00 0.00 H new ATOM 0 HB2 TYR A 19 2.568 -3.636 3.173 1.00 0.00 H new ATOM 0 HB3 TYR A 19 2.353 -3.563 1.436 1.00 0.00 H new ATOM 0 HD1 TYR A 19 0.644 -3.313 4.689 1.00 0.00 H new ATOM 0 HD2 TYR A 19 0.160 -3.052 0.464 1.00 0.00 H new ATOM 0 HE1 TYR A 19 -1.539 -2.232 5.007 1.00 0.00 H new ATOM 0 HE2 TYR A 19 -2.017 -1.963 0.779 1.00 0.00 H new ATOM 0 HH TYR A 19 -3.523 -1.223 2.214 1.00 0.00 H new ATOM 245 N SER A 20 -0.366 -6.322 1.741 1.00 0.00 N ATOM 246 CA SER A 20 -1.436 -6.767 0.855 1.00 0.00 C ATOM 247 C SER A 20 -2.798 -6.334 1.388 1.00 0.00 C ATOM 248 O SER A 20 -3.040 -6.349 2.595 1.00 0.00 O ATOM 249 CB SER A 20 -1.397 -8.288 0.698 1.00 0.00 C ATOM 250 OG SER A 20 -1.386 -8.931 1.961 1.00 0.00 O ATOM 0 H SER A 20 -0.592 -6.375 2.734 1.00 0.00 H new ATOM 0 HA SER A 20 -1.283 -6.304 -0.120 1.00 0.00 H new ATOM 0 HB2 SER A 20 -2.263 -8.620 0.125 1.00 0.00 H new ATOM 0 HB3 SER A 20 -0.511 -8.576 0.132 1.00 0.00 H new ATOM 0 HG SER A 20 -1.363 -9.902 1.833 1.00 0.00 H new ATOM 256 N THR A 21 -3.687 -5.948 0.478 1.00 0.00 N ATOM 257 CA THR A 21 -5.025 -5.509 0.854 1.00 0.00 C ATOM 258 C THR A 21 -6.034 -5.814 -0.247 1.00 0.00 C ATOM 259 O THR A 21 -5.752 -5.672 -1.437 1.00 0.00 O ATOM 260 CB THR A 21 -5.056 -3.999 1.160 1.00 0.00 C ATOM 261 OG1 THR A 21 -6.286 -3.656 1.807 1.00 0.00 O ATOM 262 CG2 THR A 21 -4.904 -3.186 -0.117 1.00 0.00 C ATOM 0 H THR A 21 -3.504 -5.931 -0.525 1.00 0.00 H new ATOM 0 HA THR A 21 -5.297 -6.060 1.754 1.00 0.00 H new ATOM 0 HB THR A 21 -4.221 -3.767 1.821 1.00 0.00 H new ATOM 0 HG1 THR A 21 -6.232 -3.889 2.757 1.00 0.00 H new ATOM 0 HG21 THR A 21 -4.929 -2.123 0.123 1.00 0.00 H new ATOM 0 HG22 THR A 21 -3.953 -3.429 -0.592 1.00 0.00 H new ATOM 0 HG23 THR A 21 -5.721 -3.423 -0.799 1.00 0.00 H new ATOM 270 N PRO A 22 -7.239 -6.243 0.156 1.00 0.00 N ATOM 271 CA PRO A 22 -8.315 -6.576 -0.782 1.00 0.00 C ATOM 272 C PRO A 22 -8.879 -5.342 -1.479 1.00 0.00 C ATOM 273 O PRO A 22 -9.833 -5.436 -2.252 1.00 0.00 O ATOM 274 CB PRO A 22 -9.379 -7.218 0.111 1.00 0.00 C ATOM 275 CG PRO A 22 -9.130 -6.649 1.465 1.00 0.00 C ATOM 276 CD PRO A 22 -7.644 -6.436 1.558 1.00 0.00 C ATOM 0 HA PRO A 22 -7.967 -7.224 -1.587 1.00 0.00 H new ATOM 0 HB2 PRO A 22 -10.384 -6.982 -0.239 1.00 0.00 H new ATOM 0 HB3 PRO A 22 -9.289 -8.304 0.115 1.00 0.00 H new ATOM 0 HG2 PRO A 22 -9.668 -5.710 1.599 1.00 0.00 H new ATOM 0 HG3 PRO A 22 -9.476 -7.329 2.244 1.00 0.00 H new ATOM 0 HD2 PRO A 22 -7.400 -5.568 2.170 1.00 0.00 H new ATOM 0 HD3 PRO A 22 -7.142 -7.293 2.007 1.00 0.00 H new ATOM 284 N ASP A 23 -8.282 -4.188 -1.202 1.00 0.00 N ATOM 285 CA ASP A 23 -8.724 -2.935 -1.805 1.00 0.00 C ATOM 286 C ASP A 23 -7.616 -2.320 -2.654 1.00 0.00 C ATOM 287 O ASP A 23 -6.435 -2.604 -2.453 1.00 0.00 O ATOM 288 CB ASP A 23 -9.160 -1.949 -0.720 1.00 0.00 C ATOM 289 CG ASP A 23 -10.243 -1.003 -1.199 1.00 0.00 C ATOM 290 OD1 ASP A 23 -10.086 -0.428 -2.296 1.00 0.00 O ATOM 291 OD2 ASP A 23 -11.248 -0.837 -0.476 1.00 0.00 O ATOM 0 H ASP A 23 -7.491 -4.094 -0.564 1.00 0.00 H new ATOM 0 HA ASP A 23 -9.574 -3.151 -2.452 1.00 0.00 H new ATOM 0 HB2 ASP A 23 -9.522 -2.503 0.146 1.00 0.00 H new ATOM 0 HB3 ASP A 23 -8.297 -1.371 -0.390 1.00 0.00 H new ATOM 296 N LYS A 24 -8.006 -1.477 -3.604 1.00 0.00 N ATOM 297 CA LYS A 24 -7.047 -0.821 -4.485 1.00 0.00 C ATOM 298 C LYS A 24 -6.606 0.520 -3.907 1.00 0.00 C ATOM 299 O LYS A 24 -5.436 0.891 -3.998 1.00 0.00 O ATOM 300 CB LYS A 24 -7.657 -0.614 -5.873 1.00 0.00 C ATOM 301 CG LYS A 24 -8.906 0.250 -5.866 1.00 0.00 C ATOM 302 CD LYS A 24 -9.392 0.540 -7.276 1.00 0.00 C ATOM 303 CE LYS A 24 -10.600 1.464 -7.271 1.00 0.00 C ATOM 304 NZ LYS A 24 -10.952 1.925 -8.642 1.00 0.00 N ATOM 0 H LYS A 24 -8.980 -1.232 -3.784 1.00 0.00 H new ATOM 0 HA LYS A 24 -6.172 -1.465 -4.572 1.00 0.00 H new ATOM 0 HB2 LYS A 24 -6.912 -0.156 -6.523 1.00 0.00 H new ATOM 0 HB3 LYS A 24 -7.900 -1.586 -6.302 1.00 0.00 H new ATOM 0 HG2 LYS A 24 -9.694 -0.253 -5.305 1.00 0.00 H new ATOM 0 HG3 LYS A 24 -8.697 1.188 -5.352 1.00 0.00 H new ATOM 0 HD2 LYS A 24 -8.587 0.995 -7.853 1.00 0.00 H new ATOM 0 HD3 LYS A 24 -9.650 -0.395 -7.772 1.00 0.00 H new ATOM 0 HE2 LYS A 24 -11.452 0.945 -6.833 1.00 0.00 H new ATOM 0 HE3 LYS A 24 -10.394 2.328 -6.639 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 -11.780 2.552 -8.595 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 -10.148 2.443 -9.051 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 -11.174 1.103 -9.239 1.00 0.00 H new ATOM 318 N TYR A 25 -7.550 1.241 -3.312 1.00 0.00 N ATOM 319 CA TYR A 25 -7.258 2.541 -2.720 1.00 0.00 C ATOM 320 C TYR A 25 -6.354 2.394 -1.500 1.00 0.00 C ATOM 321 O TYR A 25 -5.344 3.087 -1.373 1.00 0.00 O ATOM 322 CB TYR A 25 -8.556 3.247 -2.324 1.00 0.00 C ATOM 323 CG TYR A 25 -9.280 3.882 -3.490 1.00 0.00 C ATOM 324 CD1 TYR A 25 -8.708 4.929 -4.202 1.00 0.00 C ATOM 325 CD2 TYR A 25 -10.536 3.433 -3.880 1.00 0.00 C ATOM 326 CE1 TYR A 25 -9.366 5.512 -5.267 1.00 0.00 C ATOM 327 CE2 TYR A 25 -11.201 4.009 -4.945 1.00 0.00 C ATOM 328 CZ TYR A 25 -10.612 5.049 -5.635 1.00 0.00 C ATOM 329 OH TYR A 25 -11.271 5.626 -6.697 1.00 0.00 O ATOM 0 H TYR A 25 -8.523 0.947 -3.227 1.00 0.00 H new ATOM 0 HA TYR A 25 -6.737 3.142 -3.465 1.00 0.00 H new ATOM 0 HB2 TYR A 25 -9.219 2.528 -1.844 1.00 0.00 H new ATOM 0 HB3 TYR A 25 -8.331 4.016 -1.585 1.00 0.00 H new ATOM 0 HD1 TYR A 25 -7.732 5.293 -3.918 1.00 0.00 H new ATOM 0 HD2 TYR A 25 -11.000 2.620 -3.341 1.00 0.00 H new ATOM 0 HE1 TYR A 25 -8.907 6.326 -5.809 1.00 0.00 H new ATOM 0 HE2 TYR A 25 -12.176 3.648 -5.236 1.00 0.00 H new ATOM 0 HH TYR A 25 -12.136 5.183 -6.825 1.00 0.00 H new ATOM 339 N LYS A 26 -6.724 1.485 -0.604 1.00 0.00 N ATOM 340 CA LYS A 26 -5.947 1.243 0.606 1.00 0.00 C ATOM 341 C LYS A 26 -4.457 1.164 0.290 1.00 0.00 C ATOM 342 O LYS A 26 -3.627 1.704 1.022 1.00 0.00 O ATOM 343 CB LYS A 26 -6.406 -0.053 1.280 1.00 0.00 C ATOM 344 CG LYS A 26 -7.676 0.104 2.097 1.00 0.00 C ATOM 345 CD LYS A 26 -8.747 0.855 1.325 1.00 0.00 C ATOM 346 CE LYS A 26 -9.942 1.186 2.206 1.00 0.00 C ATOM 347 NZ LYS A 26 -9.743 2.458 2.955 1.00 0.00 N ATOM 0 H LYS A 26 -7.557 0.904 -0.693 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.112 2.078 1.287 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -6.567 -0.813 0.515 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -5.609 -0.417 1.929 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -8.052 -0.879 2.379 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -7.452 0.637 3.021 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.327 1.775 0.920 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -9.075 0.254 0.477 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -10.837 1.264 1.589 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.110 0.372 2.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -10.579 2.649 3.544 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.903 2.375 3.563 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -9.608 3.240 2.282 1.00 0.00 H new ATOM 361 N LEU A 27 -4.125 0.490 -0.805 1.00 0.00 N ATOM 362 CA LEU A 27 -2.734 0.342 -1.220 1.00 0.00 C ATOM 363 C LEU A 27 -2.135 1.690 -1.608 1.00 0.00 C ATOM 364 O LEU A 27 -1.106 2.100 -1.071 1.00 0.00 O ATOM 365 CB LEU A 27 -2.632 -0.631 -2.396 1.00 0.00 C ATOM 366 CG LEU A 27 -1.217 -0.963 -2.872 1.00 0.00 C ATOM 367 CD1 LEU A 27 -0.475 -1.769 -1.817 1.00 0.00 C ATOM 368 CD2 LEU A 27 -1.262 -1.721 -4.190 1.00 0.00 C ATOM 0 H LEU A 27 -4.800 0.037 -1.422 1.00 0.00 H new ATOM 0 HA LEU A 27 -2.170 -0.057 -0.377 1.00 0.00 H new ATOM 0 HB2 LEU A 27 -3.127 -1.561 -2.116 1.00 0.00 H new ATOM 0 HB3 LEU A 27 -3.188 -0.214 -3.236 1.00 0.00 H new ATOM 0 HG LEU A 27 -0.679 -0.028 -3.031 1.00 0.00 H new ATOM 0 HD11 LEU A 27 0.530 -1.996 -2.173 1.00 0.00 H new ATOM 0 HD12 LEU A 27 -0.411 -1.191 -0.895 1.00 0.00 H new ATOM 0 HD13 LEU A 27 -1.011 -2.699 -1.626 1.00 0.00 H new ATOM 0 HD21 LEU A 27 -0.246 -1.949 -4.514 1.00 0.00 H new ATOM 0 HD22 LEU A 27 -1.817 -2.649 -4.057 1.00 0.00 H new ATOM 0 HD23 LEU A 27 -1.755 -1.109 -4.945 1.00 0.00 H new ATOM 380 N GLN A 28 -2.787 2.375 -2.541 1.00 0.00 N ATOM 381 CA GLN A 28 -2.319 3.678 -2.999 1.00 0.00 C ATOM 382 C GLN A 28 -1.878 4.542 -1.823 1.00 0.00 C ATOM 383 O GLN A 28 -0.846 5.210 -1.882 1.00 0.00 O ATOM 384 CB GLN A 28 -3.420 4.391 -3.787 1.00 0.00 C ATOM 385 CG GLN A 28 -3.916 3.602 -4.988 1.00 0.00 C ATOM 386 CD GLN A 28 -4.687 4.460 -5.972 1.00 0.00 C ATOM 387 OE1 GLN A 28 -5.906 4.338 -6.097 1.00 0.00 O ATOM 388 NE2 GLN A 28 -3.979 5.335 -6.676 1.00 0.00 N ATOM 0 H GLN A 28 -3.641 2.050 -2.995 1.00 0.00 H new ATOM 0 HA GLN A 28 -1.460 3.519 -3.651 1.00 0.00 H new ATOM 0 HB2 GLN A 28 -4.260 4.591 -3.122 1.00 0.00 H new ATOM 0 HB3 GLN A 28 -3.045 5.357 -4.127 1.00 0.00 H new ATOM 0 HG2 GLN A 28 -3.065 3.148 -5.496 1.00 0.00 H new ATOM 0 HG3 GLN A 28 -4.554 2.787 -4.645 1.00 0.00 H new ATOM 0 HE21 GLN A 28 -2.970 5.402 -6.540 1.00 0.00 H new ATOM 0 HE22 GLN A 28 -4.444 5.940 -7.353 1.00 0.00 H new ATOM 397 N ALA A 29 -2.668 4.526 -0.754 1.00 0.00 N ATOM 398 CA ALA A 29 -2.359 5.307 0.437 1.00 0.00 C ATOM 399 C ALA A 29 -1.142 4.743 1.162 1.00 0.00 C ATOM 400 O ALA A 29 -0.387 5.481 1.796 1.00 0.00 O ATOM 401 CB ALA A 29 -3.560 5.346 1.370 1.00 0.00 C ATOM 0 H ALA A 29 -3.527 3.980 -0.689 1.00 0.00 H new ATOM 0 HA ALA A 29 -2.124 6.324 0.123 1.00 0.00 H new ATOM 0 HB1 ALA A 29 -3.314 5.933 2.255 1.00 0.00 H new ATOM 0 HB2 ALA A 29 -4.406 5.802 0.856 1.00 0.00 H new ATOM 0 HB3 ALA A 29 -3.822 4.331 1.669 1.00 0.00 H new ATOM 407 N HIS A 30 -0.957 3.430 1.067 1.00 0.00 N ATOM 408 CA HIS A 30 0.169 2.767 1.714 1.00 0.00 C ATOM 409 C HIS A 30 1.466 3.037 0.958 1.00 0.00 C ATOM 410 O HIS A 30 2.509 3.289 1.563 1.00 0.00 O ATOM 411 CB HIS A 30 -0.080 1.261 1.801 1.00 0.00 C ATOM 412 CG HIS A 30 1.169 0.457 1.996 1.00 0.00 C ATOM 413 ND1 HIS A 30 1.634 0.077 3.237 1.00 0.00 N ATOM 414 CD2 HIS A 30 2.051 -0.040 1.097 1.00 0.00 C ATOM 415 CE1 HIS A 30 2.748 -0.618 3.093 1.00 0.00 C ATOM 416 NE2 HIS A 30 3.023 -0.704 1.804 1.00 0.00 N ATOM 0 H HIS A 30 -1.573 2.804 0.548 1.00 0.00 H new ATOM 0 HA HIS A 30 0.266 3.171 2.722 1.00 0.00 H new ATOM 0 HB2 HIS A 30 -0.763 1.061 2.626 1.00 0.00 H new ATOM 0 HB3 HIS A 30 -0.577 0.930 0.889 1.00 0.00 H new ATOM 0 HD1 HIS A 30 1.188 0.298 4.127 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.000 0.066 0.023 1.00 0.00 H new ATOM 0 HE1 HIS A 30 3.335 -1.044 3.894 1.00 0.00 H new ATOM 424 N LEU A 31 1.395 2.982 -0.367 1.00 0.00 N ATOM 425 CA LEU A 31 2.565 3.220 -1.207 1.00 0.00 C ATOM 426 C LEU A 31 3.252 4.526 -0.825 1.00 0.00 C ATOM 427 O LEU A 31 4.411 4.756 -1.173 1.00 0.00 O ATOM 428 CB LEU A 31 2.159 3.255 -2.681 1.00 0.00 C ATOM 429 CG LEU A 31 1.368 2.050 -3.190 1.00 0.00 C ATOM 430 CD1 LEU A 31 0.906 2.279 -4.620 1.00 0.00 C ATOM 431 CD2 LEU A 31 2.207 0.783 -3.095 1.00 0.00 C ATOM 0 H LEU A 31 0.540 2.775 -0.884 1.00 0.00 H new ATOM 0 HA LEU A 31 3.268 2.402 -1.050 1.00 0.00 H new ATOM 0 HB2 LEU A 31 1.564 4.152 -2.852 1.00 0.00 H new ATOM 0 HB3 LEU A 31 3.062 3.352 -3.283 1.00 0.00 H new ATOM 0 HG LEU A 31 0.486 1.927 -2.561 1.00 0.00 H new ATOM 0 HD11 LEU A 31 0.345 1.410 -4.965 1.00 0.00 H new ATOM 0 HD12 LEU A 31 0.268 3.162 -4.659 1.00 0.00 H new ATOM 0 HD13 LEU A 31 1.773 2.429 -5.263 1.00 0.00 H new ATOM 0 HD21 LEU A 31 1.628 -0.065 -3.461 1.00 0.00 H new ATOM 0 HD22 LEU A 31 3.107 0.896 -3.699 1.00 0.00 H new ATOM 0 HD23 LEU A 31 2.487 0.609 -2.056 1.00 0.00 H new ATOM 443 N LYS A 32 2.532 5.379 -0.104 1.00 0.00 N ATOM 444 CA LYS A 32 3.073 6.662 0.329 1.00 0.00 C ATOM 445 C LYS A 32 3.943 6.495 1.570 1.00 0.00 C ATOM 446 O LYS A 32 4.901 7.240 1.774 1.00 0.00 O ATOM 447 CB LYS A 32 1.937 7.646 0.619 1.00 0.00 C ATOM 448 CG LYS A 32 1.217 8.129 -0.628 1.00 0.00 C ATOM 449 CD LYS A 32 0.331 9.328 -0.332 1.00 0.00 C ATOM 450 CE LYS A 32 -1.060 8.897 0.108 1.00 0.00 C ATOM 451 NZ LYS A 32 -1.978 10.060 0.259 1.00 0.00 N ATOM 0 H LYS A 32 1.572 5.205 0.193 1.00 0.00 H new ATOM 0 HA LYS A 32 3.692 7.057 -0.477 1.00 0.00 H new ATOM 0 HB2 LYS A 32 1.216 7.170 1.283 1.00 0.00 H new ATOM 0 HB3 LYS A 32 2.341 8.507 1.152 1.00 0.00 H new ATOM 0 HG2 LYS A 32 1.948 8.396 -1.391 1.00 0.00 H new ATOM 0 HG3 LYS A 32 0.611 7.320 -1.036 1.00 0.00 H new ATOM 0 HD2 LYS A 32 0.789 9.936 0.448 1.00 0.00 H new ATOM 0 HD3 LYS A 32 0.255 9.954 -1.221 1.00 0.00 H new ATOM 0 HE2 LYS A 32 -1.473 8.201 -0.622 1.00 0.00 H new ATOM 0 HE3 LYS A 32 -0.992 8.362 1.055 1.00 0.00 H new ATOM 0 HZ1 LYS A 32 -2.916 9.725 0.560 1.00 0.00 H new ATOM 0 HZ2 LYS A 32 -1.597 10.712 0.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 32 -2.063 10.556 -0.651 1.00 0.00 H new ATOM 465 N VAL A 33 3.604 5.510 2.396 1.00 0.00 N ATOM 466 CA VAL A 33 4.357 5.242 3.616 1.00 0.00 C ATOM 467 C VAL A 33 5.852 5.158 3.332 1.00 0.00 C ATOM 468 O VAL A 33 6.676 5.300 4.237 1.00 0.00 O ATOM 469 CB VAL A 33 3.897 3.932 4.283 1.00 0.00 C ATOM 470 CG1 VAL A 33 2.403 3.971 4.564 1.00 0.00 C ATOM 471 CG2 VAL A 33 4.254 2.738 3.411 1.00 0.00 C ATOM 0 H VAL A 33 2.813 4.885 2.243 1.00 0.00 H new ATOM 0 HA VAL A 33 4.166 6.073 4.295 1.00 0.00 H new ATOM 0 HB VAL A 33 4.417 3.826 5.235 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.097 3.037 5.035 1.00 0.00 H new ATOM 0 HG12 VAL A 33 2.180 4.804 5.231 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.860 4.100 3.628 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.922 1.820 3.897 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.762 2.834 2.443 1.00 0.00 H new ATOM 0 HG23 VAL A 33 5.334 2.702 3.267 1.00 0.00 H new ATOM 481 N HIS A 34 6.197 4.927 2.070 1.00 0.00 N ATOM 482 CA HIS A 34 7.595 4.825 1.666 1.00 0.00 C ATOM 483 C HIS A 34 8.124 6.177 1.194 1.00 0.00 C ATOM 484 O HIS A 34 8.933 6.250 0.268 1.00 0.00 O ATOM 485 CB HIS A 34 7.752 3.787 0.554 1.00 0.00 C ATOM 486 CG HIS A 34 7.038 2.500 0.832 1.00 0.00 C ATOM 487 ND1 HIS A 34 7.416 1.631 1.834 1.00 0.00 N ATOM 488 CD2 HIS A 34 5.963 1.937 0.234 1.00 0.00 C ATOM 489 CE1 HIS A 34 6.605 0.588 1.839 1.00 0.00 C ATOM 490 NE2 HIS A 34 5.714 0.750 0.878 1.00 0.00 N ATOM 0 H HIS A 34 5.528 4.807 1.309 1.00 0.00 H new ATOM 0 HA HIS A 34 8.176 4.509 2.533 1.00 0.00 H new ATOM 0 HB2 HIS A 34 7.377 4.207 -0.379 1.00 0.00 H new ATOM 0 HB3 HIS A 34 8.812 3.581 0.408 1.00 0.00 H new ATOM 0 HD1 HIS A 34 8.200 1.772 2.472 1.00 0.00 H new ATOM 0 HD2 HIS A 34 5.405 2.345 -0.595 1.00 0.00 H new ATOM 0 HE1 HIS A 34 6.661 -0.253 2.514 1.00 0.00 H new