USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 205 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 15 CYS SG : rot 175:sc= 0.0494 USER MOD Set 1.2: A 17 LYS NZ :NH3+ 142:sc= 0.105 (180deg=-0.281) USER MOD Set 1.3: A 18 CYS SG : rot -51:sc= -0.307 USER MOD Set 1.4: A 31 HIS : no HE2:sc= 0.535 K(o=-3.7,f=-9.4) USER MOD Set 1.5: A 32 GLN : amide:sc= -2.59! C(o=-3.7!,f=-11!) USER MOD Set 1.6: A 35 HIS : no HD1:sc= -1.46 K(o=-3.7,f=-6) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.613 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 19 GLN : amide:sc= -0.602 K(o=-0.6,f=-1.3!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.0468 K(o=-0.047,f=-0.93) USER MOD Single : A 26 LYS NZ :NH3+ -167:sc=-0.00275 (180deg=-0.132) USER MOD Single : A 27 HIS : no HD1:sc= -1.45 X(o=-1.4,f=-1.8) USER MOD Single : A 30 GLN : amide:sc= -0.181 X(o=-0.18,f=-0.0089) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -68:sc= 1.17 USER MOD ----------------------------------------------------------------- ATOM 143 N ARG A 12 -6.691 -7.345 -1.770 1.00 0.00 N ATOM 144 CA ARG A 12 -6.683 -6.142 -0.947 1.00 0.00 C ATOM 145 C ARG A 12 -5.597 -5.175 -1.410 1.00 0.00 C ATOM 146 O ARG A 12 -4.447 -5.566 -1.608 1.00 0.00 O ATOM 147 CB ARG A 12 -6.466 -6.504 0.523 1.00 0.00 C ATOM 148 CG ARG A 12 -5.081 -7.057 0.816 1.00 0.00 C ATOM 149 CD ARG A 12 -5.066 -7.873 2.098 1.00 0.00 C ATOM 150 NE ARG A 12 -4.824 -7.042 3.274 1.00 0.00 N ATOM 151 CZ ARG A 12 -5.781 -6.380 3.916 1.00 0.00 C ATOM 152 NH1 ARG A 12 -7.037 -6.453 3.497 1.00 0.00 N ATOM 153 NH2 ARG A 12 -5.482 -5.644 4.978 1.00 0.00 N ATOM 0 HA ARG A 12 -7.651 -5.653 -1.053 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.631 -5.617 1.135 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.212 -7.240 0.821 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -4.753 -7.680 -0.016 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.370 -6.235 0.899 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.019 -8.390 2.210 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -4.294 -8.639 2.031 1.00 0.00 H new ATOM 0 HE ARG A 12 -3.868 -6.965 3.622 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -7.270 -7.018 2.680 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.770 -5.944 3.991 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -4.517 -5.586 5.303 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -6.217 -5.136 5.470 1.00 0.00 H new ATOM 167 N TYR A 13 -5.970 -3.911 -1.579 1.00 0.00 N ATOM 168 CA TYR A 13 -5.029 -2.889 -2.021 1.00 0.00 C ATOM 169 C TYR A 13 -3.663 -3.088 -1.371 1.00 0.00 C ATOM 170 O TYR A 13 -3.540 -3.082 -0.147 1.00 0.00 O ATOM 171 CB TYR A 13 -5.565 -1.495 -1.689 1.00 0.00 C ATOM 172 CG TYR A 13 -6.907 -1.197 -2.318 1.00 0.00 C ATOM 173 CD1 TYR A 13 -8.088 -1.603 -1.710 1.00 0.00 C ATOM 174 CD2 TYR A 13 -6.994 -0.507 -3.522 1.00 0.00 C ATOM 175 CE1 TYR A 13 -9.316 -1.334 -2.282 1.00 0.00 C ATOM 176 CE2 TYR A 13 -8.218 -0.232 -4.100 1.00 0.00 C ATOM 177 CZ TYR A 13 -9.376 -0.647 -3.477 1.00 0.00 C ATOM 178 OH TYR A 13 -10.597 -0.376 -4.049 1.00 0.00 O ATOM 0 H TYR A 13 -6.917 -3.570 -1.417 1.00 0.00 H new ATOM 0 HA TYR A 13 -4.914 -2.980 -3.101 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.650 -1.396 -0.607 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.843 -0.749 -2.022 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.045 -2.139 -0.773 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.089 -0.181 -4.013 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.224 -1.660 -1.797 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.268 0.305 -5.035 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.464 0.115 -4.887 1.00 0.00 H new ATOM 188 N GLU A 14 -2.640 -3.265 -2.201 1.00 0.00 N ATOM 189 CA GLU A 14 -1.283 -3.467 -1.708 1.00 0.00 C ATOM 190 C GLU A 14 -0.354 -2.363 -2.206 1.00 0.00 C ATOM 191 O GLU A 14 -0.186 -2.174 -3.411 1.00 0.00 O ATOM 192 CB GLU A 14 -0.754 -4.833 -2.151 1.00 0.00 C ATOM 193 CG GLU A 14 -1.051 -5.949 -1.164 1.00 0.00 C ATOM 194 CD GLU A 14 -0.583 -7.304 -1.658 1.00 0.00 C ATOM 195 OE1 GLU A 14 -1.258 -7.882 -2.536 1.00 0.00 O ATOM 196 OE2 GLU A 14 0.459 -7.786 -1.168 1.00 0.00 O ATOM 0 H GLU A 14 -2.725 -3.273 -3.217 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.310 -3.432 -0.619 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.191 -5.087 -3.116 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.324 -4.766 -2.297 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.567 -5.726 -0.213 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -2.124 -5.986 -0.975 1.00 0.00 H new ATOM 203 N CYS A 15 0.248 -1.637 -1.269 1.00 0.00 N ATOM 204 CA CYS A 15 1.159 -0.552 -1.610 1.00 0.00 C ATOM 205 C CYS A 15 2.417 -1.090 -2.285 1.00 0.00 C ATOM 206 O CYS A 15 3.153 -1.888 -1.704 1.00 0.00 O ATOM 207 CB CYS A 15 1.538 0.237 -0.355 1.00 0.00 C ATOM 208 SG CYS A 15 2.360 1.827 -0.696 1.00 0.00 S ATOM 0 H CYS A 15 0.121 -1.781 -0.267 1.00 0.00 H new ATOM 0 HA CYS A 15 0.649 0.112 -2.308 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.637 0.424 0.229 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.196 -0.375 0.261 1.00 0.00 H new ATOM 0 HG CYS A 15 2.548 2.467 0.420 1.00 0.00 H new ATOM 213 N SER A 16 2.658 -0.648 -3.515 1.00 0.00 N ATOM 214 CA SER A 16 3.825 -1.087 -4.271 1.00 0.00 C ATOM 215 C SER A 16 5.044 -0.235 -3.932 1.00 0.00 C ATOM 216 O SER A 16 5.907 -0.001 -4.778 1.00 0.00 O ATOM 217 CB SER A 16 3.542 -1.017 -5.773 1.00 0.00 C ATOM 218 OG SER A 16 2.573 -1.978 -6.155 1.00 0.00 O ATOM 0 H SER A 16 2.060 0.014 -4.010 1.00 0.00 H new ATOM 0 HA SER A 16 4.037 -2.120 -3.996 1.00 0.00 H new ATOM 0 HB2 SER A 16 3.191 -0.019 -6.034 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.465 -1.186 -6.328 1.00 0.00 H new ATOM 0 HG SER A 16 2.409 -1.912 -7.119 1.00 0.00 H new ATOM 224 N LYS A 17 5.108 0.226 -2.688 1.00 0.00 N ATOM 225 CA LYS A 17 6.221 1.050 -2.233 1.00 0.00 C ATOM 226 C LYS A 17 6.824 0.491 -0.948 1.00 0.00 C ATOM 227 O LYS A 17 8.038 0.534 -0.750 1.00 0.00 O ATOM 228 CB LYS A 17 5.756 2.491 -2.005 1.00 0.00 C ATOM 229 CG LYS A 17 5.301 3.190 -3.275 1.00 0.00 C ATOM 230 CD LYS A 17 4.929 4.640 -3.010 1.00 0.00 C ATOM 231 CE LYS A 17 4.364 5.307 -4.255 1.00 0.00 C ATOM 232 NZ LYS A 17 3.085 4.679 -4.688 1.00 0.00 N ATOM 0 H LYS A 17 4.401 0.043 -1.976 1.00 0.00 H new ATOM 0 HA LYS A 17 6.988 1.039 -3.008 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.936 2.490 -1.287 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.571 3.061 -1.558 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.096 3.147 -4.020 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.443 2.664 -3.694 1.00 0.00 H new ATOM 0 HD2 LYS A 17 4.195 4.687 -2.206 1.00 0.00 H new ATOM 0 HD3 LYS A 17 5.809 5.186 -2.671 1.00 0.00 H new ATOM 0 HE2 LYS A 17 4.200 6.366 -4.057 1.00 0.00 H new ATOM 0 HE3 LYS A 17 5.092 5.243 -5.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.436 5.415 -5.033 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.274 3.998 -5.451 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.651 4.185 -3.882 1.00 0.00 H new ATOM 246 N CYS A 18 5.967 -0.035 -0.078 1.00 0.00 N ATOM 247 CA CYS A 18 6.415 -0.604 1.187 1.00 0.00 C ATOM 248 C CYS A 18 5.774 -1.967 1.427 1.00 0.00 C ATOM 249 O CYS A 18 5.965 -2.578 2.479 1.00 0.00 O ATOM 250 CB CYS A 18 6.078 0.341 2.343 1.00 0.00 C ATOM 251 SG CYS A 18 4.298 0.685 2.527 1.00 0.00 S ATOM 0 H CYS A 18 4.959 -0.079 -0.227 1.00 0.00 H new ATOM 0 HA CYS A 18 7.496 -0.734 1.136 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.452 -0.090 3.272 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.606 1.283 2.194 1.00 0.00 H new ATOM 0 HG CYS A 18 3.806 1.050 1.380 1.00 0.00 H new ATOM 256 N GLN A 19 5.013 -2.438 0.444 1.00 0.00 N ATOM 257 CA GLN A 19 4.343 -3.730 0.549 1.00 0.00 C ATOM 258 C GLN A 19 3.349 -3.735 1.706 1.00 0.00 C ATOM 259 O GLN A 19 3.396 -4.608 2.572 1.00 0.00 O ATOM 260 CB GLN A 19 5.371 -4.847 0.738 1.00 0.00 C ATOM 261 CG GLN A 19 6.089 -5.236 -0.544 1.00 0.00 C ATOM 262 CD GLN A 19 5.133 -5.541 -1.680 1.00 0.00 C ATOM 263 OE1 GLN A 19 4.661 -4.637 -2.370 1.00 0.00 O ATOM 264 NE2 GLN A 19 4.840 -6.821 -1.880 1.00 0.00 N ATOM 0 H GLN A 19 4.845 -1.945 -0.433 1.00 0.00 H new ATOM 0 HA GLN A 19 3.795 -3.904 -0.377 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.108 -4.530 1.476 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.870 -5.725 1.145 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.755 -4.427 -0.843 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.713 -6.109 -0.355 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.254 -7.538 -1.284 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.201 -7.087 -2.629 1.00 0.00 H new ATOM 273 N ALA A 20 2.452 -2.755 1.714 1.00 0.00 N ATOM 274 CA ALA A 20 1.446 -2.649 2.763 1.00 0.00 C ATOM 275 C ALA A 20 0.096 -3.171 2.285 1.00 0.00 C ATOM 276 O ALA A 20 -0.025 -3.683 1.171 1.00 0.00 O ATOM 277 CB ALA A 20 1.321 -1.206 3.229 1.00 0.00 C ATOM 0 H ALA A 20 2.401 -2.023 1.006 1.00 0.00 H new ATOM 0 HA ALA A 20 1.767 -3.265 3.603 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.566 -1.141 4.013 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.280 -0.865 3.620 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.027 -0.577 2.389 1.00 0.00 H new ATOM 283 N THR A 21 -0.919 -3.041 3.134 1.00 0.00 N ATOM 284 CA THR A 21 -2.260 -3.501 2.799 1.00 0.00 C ATOM 285 C THR A 21 -3.320 -2.553 3.347 1.00 0.00 C ATOM 286 O THR A 21 -3.093 -1.858 4.337 1.00 0.00 O ATOM 287 CB THR A 21 -2.521 -4.917 3.347 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.101 -4.998 4.714 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.784 -5.961 2.523 1.00 0.00 C ATOM 0 H THR A 21 -0.837 -2.620 4.060 1.00 0.00 H new ATOM 0 HA THR A 21 -2.324 -3.523 1.711 1.00 0.00 H new ATOM 0 HB THR A 21 -3.591 -5.116 3.283 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.272 -5.900 5.056 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.984 -6.953 2.929 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.126 -5.917 1.489 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.713 -5.763 2.559 1.00 0.00 H new ATOM 297 N PHE A 22 -4.479 -2.530 2.697 1.00 0.00 N ATOM 298 CA PHE A 22 -5.575 -1.666 3.120 1.00 0.00 C ATOM 299 C PHE A 22 -6.920 -2.241 2.686 1.00 0.00 C ATOM 300 O PHE A 22 -7.089 -2.656 1.540 1.00 0.00 O ATOM 301 CB PHE A 22 -5.398 -0.261 2.540 1.00 0.00 C ATOM 302 CG PHE A 22 -4.164 0.439 3.032 1.00 0.00 C ATOM 303 CD1 PHE A 22 -2.941 0.232 2.415 1.00 0.00 C ATOM 304 CD2 PHE A 22 -4.226 1.305 4.113 1.00 0.00 C ATOM 305 CE1 PHE A 22 -1.803 0.875 2.865 1.00 0.00 C ATOM 306 CE2 PHE A 22 -3.092 1.951 4.567 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.879 1.735 3.943 1.00 0.00 C ATOM 0 H PHE A 22 -4.683 -3.099 1.876 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.559 -1.608 4.208 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.359 -0.328 1.453 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.272 0.340 2.792 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -2.876 -0.440 1.572 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -5.172 1.477 4.606 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -0.856 0.705 2.374 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -3.154 2.624 5.409 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.991 2.238 4.297 1.00 0.00 H new ATOM 317 N ASN A 23 -7.874 -2.264 3.611 1.00 0.00 N ATOM 318 CA ASN A 23 -9.204 -2.789 3.325 1.00 0.00 C ATOM 319 C ASN A 23 -9.971 -1.853 2.395 1.00 0.00 C ATOM 320 O ASN A 23 -10.636 -2.298 1.460 1.00 0.00 O ATOM 321 CB ASN A 23 -9.986 -2.989 4.625 1.00 0.00 C ATOM 322 CG ASN A 23 -11.146 -3.952 4.459 1.00 0.00 C ATOM 323 OD1 ASN A 23 -11.054 -4.932 3.720 1.00 0.00 O ATOM 324 ND2 ASN A 23 -12.247 -3.675 5.148 1.00 0.00 N ATOM 0 H ASN A 23 -7.751 -1.925 4.565 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.088 -3.751 2.827 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.313 -3.364 5.396 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.363 -2.027 4.971 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -13.061 -4.286 5.076 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -12.279 -2.851 5.749 1.00 0.00 H new ATOM 331 N LEU A 24 -9.872 -0.555 2.659 1.00 0.00 N ATOM 332 CA LEU A 24 -10.555 0.445 1.846 1.00 0.00 C ATOM 333 C LEU A 24 -9.589 1.103 0.866 1.00 0.00 C ATOM 334 O LEU A 24 -8.380 1.130 1.095 1.00 0.00 O ATOM 335 CB LEU A 24 -11.195 1.508 2.741 1.00 0.00 C ATOM 336 CG LEU A 24 -12.309 1.023 3.668 1.00 0.00 C ATOM 337 CD1 LEU A 24 -12.352 1.862 4.936 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.653 1.064 2.954 1.00 0.00 C ATOM 0 H LEU A 24 -9.325 -0.170 3.430 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.335 -0.058 1.275 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.413 1.959 3.351 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.597 2.296 2.104 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.099 -0.010 3.947 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.151 1.502 5.584 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.398 1.782 5.458 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.537 2.904 4.676 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.434 0.715 3.629 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.870 2.087 2.645 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.618 0.419 2.076 1.00 0.00 H new ATOM 350 N ARG A 25 -10.131 1.634 -0.225 1.00 0.00 N ATOM 351 CA ARG A 25 -9.317 2.293 -1.239 1.00 0.00 C ATOM 352 C ARG A 25 -8.794 3.633 -0.730 1.00 0.00 C ATOM 353 O ARG A 25 -7.589 3.818 -0.561 1.00 0.00 O ATOM 354 CB ARG A 25 -10.130 2.503 -2.518 1.00 0.00 C ATOM 355 CG ARG A 25 -9.336 3.143 -3.645 1.00 0.00 C ATOM 356 CD ARG A 25 -10.190 3.332 -4.890 1.00 0.00 C ATOM 357 NE ARG A 25 -9.648 4.361 -5.773 1.00 0.00 N ATOM 358 CZ ARG A 25 -8.689 4.134 -6.664 1.00 0.00 C ATOM 359 NH1 ARG A 25 -8.169 2.921 -6.788 1.00 0.00 N ATOM 360 NH2 ARG A 25 -8.248 5.122 -7.432 1.00 0.00 N ATOM 0 H ARG A 25 -11.130 1.621 -0.429 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.465 1.650 -1.459 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.514 1.541 -2.856 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.993 3.129 -2.291 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.950 4.108 -3.317 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.474 2.520 -3.884 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.256 2.388 -5.431 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -11.204 3.603 -4.597 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.026 5.306 -5.702 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -8.505 2.159 -6.199 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -7.433 2.749 -7.473 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -8.645 6.057 -7.339 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.512 4.947 -8.116 1.00 0.00 H new ATOM 374 N LYS A 26 -9.709 4.566 -0.489 1.00 0.00 N ATOM 375 CA LYS A 26 -9.342 5.889 0.001 1.00 0.00 C ATOM 376 C LYS A 26 -8.268 5.791 1.080 1.00 0.00 C ATOM 377 O LYS A 26 -7.484 6.720 1.276 1.00 0.00 O ATOM 378 CB LYS A 26 -10.573 6.610 0.556 1.00 0.00 C ATOM 379 CG LYS A 26 -11.042 6.069 1.895 1.00 0.00 C ATOM 380 CD LYS A 26 -12.048 4.944 1.721 1.00 0.00 C ATOM 381 CE LYS A 26 -13.411 5.475 1.304 1.00 0.00 C ATOM 382 NZ LYS A 26 -14.095 6.186 2.420 1.00 0.00 N ATOM 0 H LYS A 26 -10.711 4.430 -0.625 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.941 6.460 -0.836 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.346 7.671 0.662 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.387 6.529 -0.164 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -10.185 5.707 2.462 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -11.492 6.874 2.476 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.684 4.242 0.970 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -12.142 4.391 2.655 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -13.293 6.154 0.459 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -14.034 4.648 0.964 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -15.094 6.338 2.174 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -14.035 5.612 3.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -13.634 7.104 2.581 1.00 0.00 H new ATOM 396 N HIS A 27 -8.238 4.660 1.778 1.00 0.00 N ATOM 397 CA HIS A 27 -7.258 4.440 2.836 1.00 0.00 C ATOM 398 C HIS A 27 -5.841 4.435 2.271 1.00 0.00 C ATOM 399 O HIS A 27 -4.936 5.057 2.830 1.00 0.00 O ATOM 400 CB HIS A 27 -7.539 3.120 3.554 1.00 0.00 C ATOM 401 CG HIS A 27 -8.466 3.258 4.722 1.00 0.00 C ATOM 402 ND1 HIS A 27 -8.283 2.585 5.911 1.00 0.00 N ATOM 403 CD2 HIS A 27 -9.588 3.999 4.879 1.00 0.00 C ATOM 404 CE1 HIS A 27 -9.253 2.905 6.749 1.00 0.00 C ATOM 405 NE2 HIS A 27 -10.058 3.762 6.147 1.00 0.00 N ATOM 0 H HIS A 27 -8.881 3.882 1.630 1.00 0.00 H new ATOM 0 HA HIS A 27 -7.342 5.258 3.551 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.967 2.413 2.843 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.596 2.695 3.898 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -10.031 4.654 4.144 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -9.368 2.530 7.755 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.893 4.180 6.557 1.00 0.00 H new ATOM 413 N LEU A 28 -5.654 3.729 1.162 1.00 0.00 N ATOM 414 CA LEU A 28 -4.346 3.642 0.521 1.00 0.00 C ATOM 415 C LEU A 28 -3.857 5.022 0.092 1.00 0.00 C ATOM 416 O LEU A 28 -2.749 5.433 0.439 1.00 0.00 O ATOM 417 CB LEU A 28 -4.410 2.712 -0.691 1.00 0.00 C ATOM 418 CG LEU A 28 -3.235 2.796 -1.666 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.034 2.039 -1.121 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.634 2.255 -3.031 1.00 0.00 C ATOM 0 H LEU A 28 -6.391 3.208 0.687 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.641 3.236 1.246 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.485 1.686 -0.332 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.327 2.926 -1.240 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.957 3.844 -1.780 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.208 2.110 -1.828 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.733 2.472 -0.167 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.299 0.992 -0.976 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.785 2.323 -3.712 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.939 1.213 -2.934 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.464 2.841 -3.426 1.00 0.00 H new ATOM 432 N ILE A 29 -4.690 5.731 -0.661 1.00 0.00 N ATOM 433 CA ILE A 29 -4.343 7.066 -1.133 1.00 0.00 C ATOM 434 C ILE A 29 -3.732 7.904 -0.015 1.00 0.00 C ATOM 435 O ILE A 29 -2.702 8.550 -0.204 1.00 0.00 O ATOM 436 CB ILE A 29 -5.574 7.801 -1.696 1.00 0.00 C ATOM 437 CG1 ILE A 29 -6.151 7.035 -2.888 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.204 9.220 -2.101 1.00 0.00 C ATOM 439 CD1 ILE A 29 -7.617 7.317 -3.135 1.00 0.00 C ATOM 0 H ILE A 29 -5.610 5.404 -0.957 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.610 6.938 -1.929 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.335 7.853 -0.918 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.584 7.291 -3.783 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.018 5.966 -2.722 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.084 9.727 -2.497 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.834 9.762 -1.231 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.428 9.189 -2.866 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.959 6.740 -3.995 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.195 7.034 -2.255 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.755 8.380 -3.333 1.00 0.00 H new ATOM 451 N GLN A 30 -4.373 7.886 1.149 1.00 0.00 N ATOM 452 CA GLN A 30 -3.892 8.643 2.298 1.00 0.00 C ATOM 453 C GLN A 30 -2.479 8.212 2.680 1.00 0.00 C ATOM 454 O GLN A 30 -1.590 9.047 2.851 1.00 0.00 O ATOM 455 CB GLN A 30 -4.834 8.459 3.488 1.00 0.00 C ATOM 456 CG GLN A 30 -4.365 9.164 4.750 1.00 0.00 C ATOM 457 CD GLN A 30 -4.639 10.655 4.722 1.00 0.00 C ATOM 458 OE1 GLN A 30 -5.792 11.085 4.682 1.00 0.00 O ATOM 459 NE2 GLN A 30 -3.578 11.452 4.743 1.00 0.00 N ATOM 0 H GLN A 30 -5.227 7.355 1.321 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.869 9.698 2.023 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.822 8.832 3.219 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.941 7.394 3.695 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -4.862 8.723 5.614 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.296 8.997 4.879 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.640 11.052 4.776 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -3.700 12.464 4.726 1.00 0.00 H new ATOM 468 N HIS A 31 -2.280 6.905 2.814 1.00 0.00 N ATOM 469 CA HIS A 31 -0.976 6.363 3.176 1.00 0.00 C ATOM 470 C HIS A 31 0.090 6.795 2.173 1.00 0.00 C ATOM 471 O HIS A 31 1.083 7.422 2.540 1.00 0.00 O ATOM 472 CB HIS A 31 -1.036 4.837 3.249 1.00 0.00 C ATOM 473 CG HIS A 31 0.295 4.176 3.062 1.00 0.00 C ATOM 474 ND1 HIS A 31 1.186 3.972 4.095 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.884 3.670 1.954 1.00 0.00 C ATOM 476 CE1 HIS A 31 2.266 3.370 3.629 1.00 0.00 C ATOM 477 NE2 HIS A 31 2.108 3.175 2.333 1.00 0.00 N ATOM 0 H HIS A 31 -3.006 6.201 2.677 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.707 6.755 4.157 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.446 4.543 4.215 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.724 4.472 2.487 1.00 0.00 H new ATOM 0 HD1 HIS A 31 1.035 4.243 5.067 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.469 3.658 0.957 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.131 3.086 4.210 1.00 0.00 H new ATOM 485 N GLN A 32 -0.125 6.454 0.906 1.00 0.00 N ATOM 486 CA GLN A 32 0.818 6.806 -0.149 1.00 0.00 C ATOM 487 C GLN A 32 1.423 8.184 0.098 1.00 0.00 C ATOM 488 O GLN A 32 2.623 8.390 -0.087 1.00 0.00 O ATOM 489 CB GLN A 32 0.125 6.777 -1.512 1.00 0.00 C ATOM 490 CG GLN A 32 -0.430 5.411 -1.884 1.00 0.00 C ATOM 491 CD GLN A 32 0.653 4.432 -2.291 1.00 0.00 C ATOM 492 OE1 GLN A 32 1.826 4.616 -1.967 1.00 0.00 O ATOM 493 NE2 GLN A 32 0.264 3.383 -3.006 1.00 0.00 N ATOM 0 H GLN A 32 -0.943 5.935 0.586 1.00 0.00 H new ATOM 0 HA GLN A 32 1.622 6.070 -0.142 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.688 7.503 -1.512 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.834 7.093 -2.277 1.00 0.00 H new ATOM 0 HG2 GLN A 32 -0.982 5.004 -1.037 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.140 5.522 -2.703 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.719 3.270 -3.252 1.00 0.00 H new ATOM 0 HE22 GLN A 32 0.949 2.690 -3.309 1.00 0.00 H new ATOM 502 N LYS A 33 0.585 9.126 0.517 1.00 0.00 N ATOM 503 CA LYS A 33 1.035 10.485 0.791 1.00 0.00 C ATOM 504 C LYS A 33 2.380 10.478 1.511 1.00 0.00 C ATOM 505 O LYS A 33 3.303 11.201 1.133 1.00 0.00 O ATOM 506 CB LYS A 33 -0.003 11.228 1.636 1.00 0.00 C ATOM 507 CG LYS A 33 -1.383 11.270 1.004 1.00 0.00 C ATOM 508 CD LYS A 33 -2.310 12.213 1.752 1.00 0.00 C ATOM 509 CE LYS A 33 -2.228 13.629 1.202 1.00 0.00 C ATOM 510 NZ LYS A 33 -3.151 14.556 1.914 1.00 0.00 N ATOM 0 H LYS A 33 -0.411 8.973 0.674 1.00 0.00 H new ATOM 0 HA LYS A 33 1.155 11.000 -0.162 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.074 10.749 2.613 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.341 12.248 1.805 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.299 11.589 -0.035 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.811 10.268 0.996 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -3.336 11.852 1.677 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.050 12.217 2.810 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -1.205 13.995 1.292 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -2.471 13.620 0.139 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.065 15.510 1.509 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -4.130 14.222 1.807 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.904 14.584 2.924 1.00 0.00 H new ATOM 524 N THR A 34 2.487 9.655 2.549 1.00 0.00 N ATOM 525 CA THR A 34 3.719 9.553 3.321 1.00 0.00 C ATOM 526 C THR A 34 4.934 9.455 2.406 1.00 0.00 C ATOM 527 O THR A 34 5.951 10.110 2.637 1.00 0.00 O ATOM 528 CB THR A 34 3.696 8.330 4.257 1.00 0.00 C ATOM 529 OG1 THR A 34 3.611 7.125 3.488 1.00 0.00 O ATOM 530 CG2 THR A 34 2.520 8.407 5.220 1.00 0.00 C ATOM 0 H THR A 34 1.734 9.049 2.875 1.00 0.00 H new ATOM 0 HA THR A 34 3.792 10.460 3.922 1.00 0.00 H new ATOM 0 HB THR A 34 4.620 8.326 4.836 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.736 7.077 3.050 1.00 0.00 H new ATOM 0 HG21 THR A 34 2.525 7.533 5.871 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.604 9.310 5.825 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.588 8.434 4.655 1.00 0.00 H new ATOM 538 N HIS A 35 4.822 8.635 1.366 1.00 0.00 N ATOM 539 CA HIS A 35 5.913 8.453 0.415 1.00 0.00 C ATOM 540 C HIS A 35 6.126 9.716 -0.414 1.00 0.00 C ATOM 541 O HIS A 35 7.259 10.072 -0.739 1.00 0.00 O ATOM 542 CB HIS A 35 5.622 7.267 -0.506 1.00 0.00 C ATOM 543 CG HIS A 35 5.411 5.978 0.227 1.00 0.00 C ATOM 544 ND1 HIS A 35 6.338 5.447 1.099 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.370 5.113 0.214 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.877 4.311 1.590 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.685 4.085 1.069 1.00 0.00 N ATOM 0 H HIS A 35 3.987 8.086 1.160 1.00 0.00 H new ATOM 0 HA HIS A 35 6.824 8.251 0.978 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.735 7.487 -1.100 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.451 7.147 -1.204 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.461 5.212 -0.361 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.388 3.675 2.297 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.094 3.278 1.269 1.00 0.00 H new