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 -121:sc= 0.722 USER MOD Set 1.2: A 18 CYS SG : rot -62:sc= 0.716 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -1.76 K(o=-0.58,f=-6.6!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -0.255 K(o=-0.58,f=-2.8) USER MOD Single : A 13 TYR OH : rot 180:sc=-0.00441 USER MOD Single : A 16 SER OG : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ -167:sc= 0 (180deg=-0.0983) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -0.0222 X(o=-0.022,f=0) USER MOD Single : A 30 GLN : amide:sc= -2.38 K(o=-2.4,f=-6.4!) USER MOD Single : A 32 GLN : amide:sc= -0.645 K(o=-0.65,f=-3.9!) USER MOD Single : A 33 LYS NZ :NH3+ -145:sc= -0.104 (180deg=-1.35) USER MOD Single : A 34 THR OG1 : rot 5:sc= -0.179 USER MOD ----------------------------------------------------------------- ATOM 143 N ARG A 12 -8.045 -6.807 -2.256 1.00 0.00 N ATOM 144 CA ARG A 12 -7.441 -5.859 -1.328 1.00 0.00 C ATOM 145 C ARG A 12 -6.382 -5.012 -2.028 1.00 0.00 C ATOM 146 O ARG A 12 -5.691 -5.485 -2.931 1.00 0.00 O ATOM 147 CB ARG A 12 -6.815 -6.599 -0.144 1.00 0.00 C ATOM 148 CG ARG A 12 -5.600 -7.432 -0.520 1.00 0.00 C ATOM 149 CD ARG A 12 -4.903 -7.987 0.712 1.00 0.00 C ATOM 150 NE ARG A 12 -5.432 -9.293 1.098 1.00 0.00 N ATOM 151 CZ ARG A 12 -4.743 -10.186 1.801 1.00 0.00 C ATOM 152 NH1 ARG A 12 -3.506 -9.915 2.192 1.00 0.00 N ATOM 153 NH2 ARG A 12 -5.293 -11.352 2.113 1.00 0.00 N ATOM 0 HA ARG A 12 -8.227 -5.199 -0.961 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.526 -5.873 0.616 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.566 -7.249 0.305 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -5.907 -8.254 -1.167 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -4.901 -6.821 -1.091 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -3.834 -8.072 0.516 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.021 -7.289 1.541 1.00 0.00 H new ATOM 0 HE ARG A 12 -6.382 -9.532 0.813 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -3.080 -9.019 1.954 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -2.980 -10.602 2.731 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -6.245 -11.563 1.813 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -4.764 -12.037 2.653 1.00 0.00 H new ATOM 167 N TYR A 13 -6.262 -3.758 -1.607 1.00 0.00 N ATOM 168 CA TYR A 13 -5.290 -2.844 -2.195 1.00 0.00 C ATOM 169 C TYR A 13 -3.924 -3.002 -1.535 1.00 0.00 C ATOM 170 O TYR A 13 -3.811 -2.996 -0.310 1.00 0.00 O ATOM 171 CB TYR A 13 -5.770 -1.398 -2.059 1.00 0.00 C ATOM 172 CG TYR A 13 -7.193 -1.186 -2.525 1.00 0.00 C ATOM 173 CD1 TYR A 13 -8.268 -1.481 -1.696 1.00 0.00 C ATOM 174 CD2 TYR A 13 -7.462 -0.690 -3.795 1.00 0.00 C ATOM 175 CE1 TYR A 13 -9.569 -1.289 -2.118 1.00 0.00 C ATOM 176 CE2 TYR A 13 -8.760 -0.494 -4.225 1.00 0.00 C ATOM 177 CZ TYR A 13 -9.810 -0.796 -3.383 1.00 0.00 C ATOM 178 OH TYR A 13 -11.105 -0.602 -3.807 1.00 0.00 O ATOM 0 H TYR A 13 -6.826 -3.351 -0.861 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.193 -3.090 -3.253 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.689 -1.094 -1.015 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.108 -0.749 -2.632 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.083 -1.867 -0.704 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.642 -0.454 -4.457 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.393 -1.524 -1.461 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.952 -0.107 -5.215 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.100 -0.249 -4.721 1.00 0.00 H new ATOM 188 N GLU A 14 -2.889 -3.143 -2.358 1.00 0.00 N ATOM 189 CA GLU A 14 -1.530 -3.303 -1.854 1.00 0.00 C ATOM 190 C GLU A 14 -0.656 -2.121 -2.262 1.00 0.00 C ATOM 191 O GLU A 14 -0.852 -1.525 -3.322 1.00 0.00 O ATOM 192 CB GLU A 14 -0.920 -4.606 -2.374 1.00 0.00 C ATOM 193 CG GLU A 14 -1.215 -5.810 -1.495 1.00 0.00 C ATOM 194 CD GLU A 14 -2.493 -6.523 -1.893 1.00 0.00 C ATOM 195 OE1 GLU A 14 -3.352 -5.887 -2.538 1.00 0.00 O ATOM 196 OE2 GLU A 14 -2.633 -7.718 -1.559 1.00 0.00 O ATOM 0 H GLU A 14 -2.966 -3.150 -3.375 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.575 -3.340 -0.766 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.298 -4.799 -3.378 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.160 -4.484 -2.458 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.381 -6.509 -1.551 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.292 -5.487 -0.457 1.00 0.00 H new ATOM 203 N CYS A 15 0.310 -1.786 -1.413 1.00 0.00 N ATOM 204 CA CYS A 15 1.215 -0.675 -1.683 1.00 0.00 C ATOM 205 C CYS A 15 2.290 -1.080 -2.687 1.00 0.00 C ATOM 206 O CYS A 15 2.452 -2.261 -2.996 1.00 0.00 O ATOM 207 CB CYS A 15 1.868 -0.195 -0.386 1.00 0.00 C ATOM 208 SG CYS A 15 2.302 1.574 -0.382 1.00 0.00 S ATOM 0 H CYS A 15 0.486 -2.268 -0.532 1.00 0.00 H new ATOM 0 HA CYS A 15 0.631 0.140 -2.111 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.190 -0.394 0.444 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.770 -0.780 -0.208 1.00 0.00 H new ATOM 0 HG CYS A 15 3.580 1.707 -0.184 1.00 0.00 H new ATOM 213 N SER A 16 3.023 -0.093 -3.193 1.00 0.00 N ATOM 214 CA SER A 16 4.080 -0.346 -4.164 1.00 0.00 C ATOM 215 C SER A 16 5.454 -0.260 -3.506 1.00 0.00 C ATOM 216 O SER A 16 6.355 -1.040 -3.818 1.00 0.00 O ATOM 217 CB SER A 16 3.991 0.654 -5.318 1.00 0.00 C ATOM 218 OG SER A 16 4.880 0.306 -6.365 1.00 0.00 O ATOM 0 H SER A 16 2.904 0.889 -2.946 1.00 0.00 H new ATOM 0 HA SER A 16 3.946 -1.354 -4.555 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.970 0.684 -5.699 1.00 0.00 H new ATOM 0 HB3 SER A 16 4.226 1.655 -4.955 1.00 0.00 H new ATOM 0 HG SER A 16 4.803 0.960 -7.091 1.00 0.00 H new ATOM 224 N LYS A 17 5.608 0.694 -2.594 1.00 0.00 N ATOM 225 CA LYS A 17 6.870 0.883 -1.890 1.00 0.00 C ATOM 226 C LYS A 17 7.007 -0.111 -0.741 1.00 0.00 C ATOM 227 O LYS A 17 7.846 -1.012 -0.783 1.00 0.00 O ATOM 228 CB LYS A 17 6.969 2.313 -1.354 1.00 0.00 C ATOM 229 CG LYS A 17 8.397 2.813 -1.215 1.00 0.00 C ATOM 230 CD LYS A 17 8.454 4.137 -0.472 1.00 0.00 C ATOM 231 CE LYS A 17 9.872 4.468 -0.032 1.00 0.00 C ATOM 232 NZ LYS A 17 10.314 3.612 1.103 1.00 0.00 N ATOM 0 H LYS A 17 4.873 1.349 -2.325 1.00 0.00 H new ATOM 0 HA LYS A 17 7.681 0.708 -2.597 1.00 0.00 H new ATOM 0 HB2 LYS A 17 6.422 2.980 -2.020 1.00 0.00 H new ATOM 0 HB3 LYS A 17 6.479 2.362 -0.381 1.00 0.00 H new ATOM 0 HG2 LYS A 17 8.993 2.071 -0.684 1.00 0.00 H new ATOM 0 HG3 LYS A 17 8.840 2.930 -2.204 1.00 0.00 H new ATOM 0 HD2 LYS A 17 8.076 4.932 -1.114 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.802 4.094 0.400 1.00 0.00 H new ATOM 0 HE2 LYS A 17 10.553 4.337 -0.873 1.00 0.00 H new ATOM 0 HE3 LYS A 17 9.926 5.516 0.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 11.184 4.005 1.516 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 9.568 3.584 1.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 10.499 2.648 0.759 1.00 0.00 H new ATOM 246 N CYS A 18 6.176 0.056 0.283 1.00 0.00 N ATOM 247 CA CYS A 18 6.203 -0.827 1.442 1.00 0.00 C ATOM 248 C CYS A 18 5.497 -2.146 1.138 1.00 0.00 C ATOM 249 O CYS A 18 5.686 -3.138 1.842 1.00 0.00 O ATOM 250 CB CYS A 18 5.543 -0.147 2.643 1.00 0.00 C ATOM 251 SG CYS A 18 3.734 0.012 2.505 1.00 0.00 S ATOM 0 H CYS A 18 5.475 0.796 0.333 1.00 0.00 H new ATOM 0 HA CYS A 18 7.245 -1.040 1.681 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.780 -0.714 3.543 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.976 0.845 2.768 1.00 0.00 H new ATOM 0 HG CYS A 18 3.441 0.752 1.477 1.00 0.00 H new ATOM 256 N GLN A 19 4.685 -2.147 0.087 1.00 0.00 N ATOM 257 CA GLN A 19 3.950 -3.342 -0.309 1.00 0.00 C ATOM 258 C GLN A 19 3.070 -3.843 0.831 1.00 0.00 C ATOM 259 O GLN A 19 2.999 -5.044 1.092 1.00 0.00 O ATOM 260 CB GLN A 19 4.921 -4.443 -0.741 1.00 0.00 C ATOM 261 CG GLN A 19 5.560 -4.194 -2.098 1.00 0.00 C ATOM 262 CD GLN A 19 6.667 -5.179 -2.412 1.00 0.00 C ATOM 263 OE1 GLN A 19 6.420 -6.372 -2.593 1.00 0.00 O ATOM 264 NE2 GLN A 19 7.898 -4.686 -2.478 1.00 0.00 N ATOM 0 H GLN A 19 4.519 -1.334 -0.506 1.00 0.00 H new ATOM 0 HA GLN A 19 3.309 -3.081 -1.151 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.706 -4.538 0.009 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.390 -5.394 -0.768 1.00 0.00 H new ATOM 0 HG2 GLN A 19 4.795 -4.255 -2.872 1.00 0.00 H new ATOM 0 HG3 GLN A 19 5.962 -3.181 -2.126 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.058 -3.691 -2.321 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.684 -5.302 -2.685 1.00 0.00 H new ATOM 273 N ALA A 20 2.401 -2.915 1.506 1.00 0.00 N ATOM 274 CA ALA A 20 1.523 -3.262 2.617 1.00 0.00 C ATOM 275 C ALA A 20 0.110 -3.560 2.128 1.00 0.00 C ATOM 276 O ALA A 20 -0.151 -3.582 0.925 1.00 0.00 O ATOM 277 CB ALA A 20 1.503 -2.140 3.645 1.00 0.00 C ATOM 0 H ALA A 20 2.450 -1.917 1.303 1.00 0.00 H new ATOM 0 HA ALA A 20 1.914 -4.164 3.088 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.843 -2.413 4.469 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.511 -1.978 4.026 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.140 -1.225 3.178 1.00 0.00 H new ATOM 283 N THR A 21 -0.800 -3.791 3.069 1.00 0.00 N ATOM 284 CA THR A 21 -2.187 -4.090 2.734 1.00 0.00 C ATOM 285 C THR A 21 -3.142 -3.142 3.450 1.00 0.00 C ATOM 286 O THR A 21 -2.812 -2.587 4.498 1.00 0.00 O ATOM 287 CB THR A 21 -2.553 -5.541 3.099 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.266 -5.787 4.480 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.783 -6.527 2.233 1.00 0.00 C ATOM 0 H THR A 21 -0.601 -3.777 4.069 1.00 0.00 H new ATOM 0 HA THR A 21 -2.287 -3.958 1.657 1.00 0.00 H new ATOM 0 HB THR A 21 -3.619 -5.679 2.920 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.503 -6.711 4.704 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.058 -7.545 2.509 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.026 -6.357 1.184 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.713 -6.386 2.385 1.00 0.00 H new ATOM 297 N PHE A 22 -4.328 -2.961 2.878 1.00 0.00 N ATOM 298 CA PHE A 22 -5.332 -2.079 3.462 1.00 0.00 C ATOM 299 C PHE A 22 -6.738 -2.619 3.218 1.00 0.00 C ATOM 300 O PHE A 22 -6.946 -3.472 2.355 1.00 0.00 O ATOM 301 CB PHE A 22 -5.206 -0.671 2.878 1.00 0.00 C ATOM 302 CG PHE A 22 -3.891 -0.012 3.181 1.00 0.00 C ATOM 303 CD1 PHE A 22 -3.701 0.671 4.372 1.00 0.00 C ATOM 304 CD2 PHE A 22 -2.844 -0.075 2.276 1.00 0.00 C ATOM 305 CE1 PHE A 22 -2.492 1.279 4.653 1.00 0.00 C ATOM 306 CE2 PHE A 22 -1.632 0.531 2.552 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.456 1.208 3.742 1.00 0.00 C ATOM 0 H PHE A 22 -4.617 -3.413 2.011 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.160 -2.035 4.537 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.337 -0.722 1.797 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.013 -0.051 3.269 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.507 0.729 5.089 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.976 -0.604 1.344 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.357 1.809 5.584 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.824 0.475 1.837 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.510 1.681 3.960 1.00 0.00 H new ATOM 317 N ASN A 23 -7.700 -2.116 3.985 1.00 0.00 N ATOM 318 CA ASN A 23 -9.087 -2.548 3.853 1.00 0.00 C ATOM 319 C ASN A 23 -9.860 -1.619 2.922 1.00 0.00 C ATOM 320 O ASN A 23 -10.598 -2.073 2.046 1.00 0.00 O ATOM 321 CB ASN A 23 -9.762 -2.591 5.226 1.00 0.00 C ATOM 322 CG ASN A 23 -9.308 -3.775 6.057 1.00 0.00 C ATOM 323 OD1 ASN A 23 -8.241 -3.745 6.670 1.00 0.00 O ATOM 324 ND2 ASN A 23 -10.119 -4.827 6.080 1.00 0.00 N ATOM 0 H ASN A 23 -7.545 -1.409 4.704 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.091 -3.549 3.422 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.544 -1.668 5.764 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.843 -2.636 5.095 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -9.867 -5.654 6.621 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -10.994 -4.808 5.556 1.00 0.00 H new ATOM 331 N LEU A 24 -9.686 -0.317 3.117 1.00 0.00 N ATOM 332 CA LEU A 24 -10.367 0.678 2.295 1.00 0.00 C ATOM 333 C LEU A 24 -9.412 1.284 1.271 1.00 0.00 C ATOM 334 O LEU A 24 -8.209 1.386 1.514 1.00 0.00 O ATOM 335 CB LEU A 24 -10.955 1.781 3.176 1.00 0.00 C ATOM 336 CG LEU A 24 -12.233 1.423 3.936 1.00 0.00 C ATOM 337 CD1 LEU A 24 -12.395 2.315 5.157 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.446 1.537 3.024 1.00 0.00 C ATOM 0 H LEU A 24 -9.079 0.075 3.837 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.176 0.179 1.760 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.198 2.082 3.900 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.160 2.649 2.549 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.155 0.390 4.274 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -13.310 2.046 5.685 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.540 2.183 5.820 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.451 3.357 4.842 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.346 1.279 3.582 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.529 2.559 2.655 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.333 0.855 2.181 1.00 0.00 H new ATOM 350 N ARG A 25 -9.956 1.686 0.128 1.00 0.00 N ATOM 351 CA ARG A 25 -9.153 2.284 -0.932 1.00 0.00 C ATOM 352 C ARG A 25 -8.700 3.689 -0.545 1.00 0.00 C ATOM 353 O ARG A 25 -7.508 3.994 -0.557 1.00 0.00 O ATOM 354 CB ARG A 25 -9.948 2.334 -2.238 1.00 0.00 C ATOM 355 CG ARG A 25 -9.121 2.759 -3.439 1.00 0.00 C ATOM 356 CD ARG A 25 -9.993 3.355 -4.534 1.00 0.00 C ATOM 357 NE ARG A 25 -9.221 4.177 -5.462 1.00 0.00 N ATOM 358 CZ ARG A 25 -8.564 3.685 -6.507 1.00 0.00 C ATOM 359 NH1 ARG A 25 -8.586 2.383 -6.756 1.00 0.00 N ATOM 360 NH2 ARG A 25 -7.884 4.497 -7.307 1.00 0.00 N ATOM 0 H ARG A 25 -10.950 1.609 -0.088 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.269 1.663 -1.077 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.375 1.350 -2.431 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.782 3.025 -2.119 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.375 3.490 -3.128 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.579 1.899 -3.832 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.484 2.552 -5.084 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.779 3.960 -4.082 1.00 0.00 H new ATOM 0 HE ARG A 25 -9.184 5.183 -5.299 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.108 1.756 -6.145 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -8.081 2.009 -7.559 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.865 5.500 -7.120 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -7.380 4.118 -8.109 1.00 0.00 H new ATOM 374 N LYS A 26 -9.661 4.541 -0.203 1.00 0.00 N ATOM 375 CA LYS A 26 -9.363 5.913 0.188 1.00 0.00 C ATOM 376 C LYS A 26 -8.181 5.960 1.152 1.00 0.00 C ATOM 377 O LYS A 26 -7.437 6.941 1.190 1.00 0.00 O ATOM 378 CB LYS A 26 -10.590 6.558 0.838 1.00 0.00 C ATOM 379 CG LYS A 26 -11.075 5.829 2.079 1.00 0.00 C ATOM 380 CD LYS A 26 -11.816 6.763 3.020 1.00 0.00 C ATOM 381 CE LYS A 26 -13.297 6.838 2.680 1.00 0.00 C ATOM 382 NZ LYS A 26 -13.979 7.942 3.410 1.00 0.00 N ATOM 0 H LYS A 26 -10.653 4.305 -0.189 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.099 6.471 -0.710 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.351 7.588 1.102 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.400 6.595 0.109 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.731 5.009 1.787 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -10.225 5.387 2.598 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.694 6.418 4.047 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -11.378 7.760 2.965 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -13.416 6.985 1.606 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -13.775 5.890 2.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -14.986 7.959 3.151 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -13.888 7.789 4.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -13.540 8.850 3.155 1.00 0.00 H new ATOM 396 N HIS A 27 -8.014 4.894 1.928 1.00 0.00 N ATOM 397 CA HIS A 27 -6.921 4.814 2.891 1.00 0.00 C ATOM 398 C HIS A 27 -5.573 4.758 2.178 1.00 0.00 C ATOM 399 O HIS A 27 -4.638 5.475 2.538 1.00 0.00 O ATOM 400 CB HIS A 27 -7.090 3.585 3.785 1.00 0.00 C ATOM 401 CG HIS A 27 -7.885 3.852 5.025 1.00 0.00 C ATOM 402 ND1 HIS A 27 -7.664 3.193 6.217 1.00 0.00 N ATOM 403 CD2 HIS A 27 -8.903 4.713 5.256 1.00 0.00 C ATOM 404 CE1 HIS A 27 -8.513 3.637 7.126 1.00 0.00 C ATOM 405 NE2 HIS A 27 -9.276 4.560 6.569 1.00 0.00 N ATOM 0 H HIS A 27 -8.621 4.074 1.909 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.948 5.711 3.510 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.577 2.795 3.214 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.105 3.213 4.068 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.341 5.394 4.541 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.573 3.302 8.151 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.021 5.075 7.038 1.00 0.00 H new ATOM 413 N LEU A 28 -5.479 3.901 1.167 1.00 0.00 N ATOM 414 CA LEU A 28 -4.245 3.750 0.404 1.00 0.00 C ATOM 415 C LEU A 28 -3.785 5.092 -0.159 1.00 0.00 C ATOM 416 O LEU A 28 -2.679 5.550 0.129 1.00 0.00 O ATOM 417 CB LEU A 28 -4.445 2.749 -0.735 1.00 0.00 C ATOM 418 CG LEU A 28 -3.396 2.779 -1.847 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.061 2.259 -1.336 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.865 1.964 -3.044 1.00 0.00 C ATOM 0 H LEU A 28 -6.243 3.300 0.857 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.474 3.375 1.078 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.466 1.745 -0.310 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.423 2.927 -1.181 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.262 3.813 -2.166 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.327 2.288 -2.141 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.719 2.884 -0.511 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.179 1.232 -0.989 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.106 1.996 -3.826 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.028 0.930 -2.739 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.797 2.381 -3.425 1.00 0.00 H new ATOM 432 N ILE A 29 -4.642 5.717 -0.959 1.00 0.00 N ATOM 433 CA ILE A 29 -4.324 7.007 -1.559 1.00 0.00 C ATOM 434 C ILE A 29 -3.569 7.897 -0.579 1.00 0.00 C ATOM 435 O ILE A 29 -2.530 8.465 -0.915 1.00 0.00 O ATOM 436 CB ILE A 29 -5.597 7.739 -2.025 1.00 0.00 C ATOM 437 CG1 ILE A 29 -6.309 6.929 -3.109 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.250 9.129 -2.536 1.00 0.00 C ATOM 439 CD1 ILE A 29 -7.299 5.925 -2.561 1.00 0.00 C ATOM 0 H ILE A 29 -5.561 5.351 -1.207 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.692 6.807 -2.424 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.271 7.843 -1.175 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.830 7.613 -3.779 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.564 6.404 -3.707 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.159 9.634 -2.862 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.782 9.704 -1.737 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.560 9.046 -3.376 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.766 5.387 -3.386 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.780 5.218 -1.914 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -8.066 6.446 -1.987 1.00 0.00 H new ATOM 451 N GLN A 30 -4.097 8.013 0.635 1.00 0.00 N ATOM 452 CA GLN A 30 -3.471 8.834 1.665 1.00 0.00 C ATOM 453 C GLN A 30 -2.142 8.232 2.108 1.00 0.00 C ATOM 454 O GLN A 30 -1.138 8.936 2.227 1.00 0.00 O ATOM 455 CB GLN A 30 -4.405 8.980 2.868 1.00 0.00 C ATOM 456 CG GLN A 30 -3.855 9.885 3.959 1.00 0.00 C ATOM 457 CD GLN A 30 -3.015 9.134 4.973 1.00 0.00 C ATOM 458 OE1 GLN A 30 -2.774 7.935 4.830 1.00 0.00 O ATOM 459 NE2 GLN A 30 -2.564 9.836 6.006 1.00 0.00 N ATOM 0 H GLN A 30 -4.956 7.549 0.930 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.279 9.820 1.241 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -5.362 9.375 2.528 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.598 7.993 3.289 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -3.252 10.671 3.504 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -4.683 10.375 4.471 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -2.788 10.828 6.085 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -1.994 9.383 6.720 1.00 0.00 H new ATOM 468 N HIS A 31 -2.142 6.925 2.352 1.00 0.00 N ATOM 469 CA HIS A 31 -0.935 6.228 2.782 1.00 0.00 C ATOM 470 C HIS A 31 0.178 6.381 1.749 1.00 0.00 C ATOM 471 O HIS A 31 1.360 6.309 2.083 1.00 0.00 O ATOM 472 CB HIS A 31 -1.232 4.746 3.013 1.00 0.00 C ATOM 473 CG HIS A 31 -0.006 3.921 3.257 1.00 0.00 C ATOM 474 ND1 HIS A 31 0.564 3.770 4.503 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.758 3.197 2.406 1.00 0.00 C ATOM 476 CE1 HIS A 31 1.627 2.991 4.408 1.00 0.00 C ATOM 477 NE2 HIS A 31 1.766 2.630 3.145 1.00 0.00 N ATOM 0 H HIS A 31 -2.964 6.328 2.259 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.601 6.674 3.719 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.903 4.647 3.867 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.760 4.350 2.145 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.603 3.086 1.343 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.272 2.699 5.224 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.503 2.028 2.778 1.00 0.00 H new ATOM 485 N GLN A 32 -0.210 6.590 0.495 1.00 0.00 N ATOM 486 CA GLN A 32 0.756 6.751 -0.586 1.00 0.00 C ATOM 487 C GLN A 32 1.456 8.103 -0.494 1.00 0.00 C ATOM 488 O GLN A 32 2.677 8.192 -0.620 1.00 0.00 O ATOM 489 CB GLN A 32 0.062 6.614 -1.942 1.00 0.00 C ATOM 490 CG GLN A 32 -0.276 5.179 -2.311 1.00 0.00 C ATOM 491 CD GLN A 32 -1.085 5.079 -3.589 1.00 0.00 C ATOM 492 OE1 GLN A 32 -2.145 5.693 -3.716 1.00 0.00 O ATOM 493 NE2 GLN A 32 -0.588 4.303 -4.545 1.00 0.00 N ATOM 0 H GLN A 32 -1.185 6.652 0.203 1.00 0.00 H new ATOM 0 HA GLN A 32 1.507 5.967 -0.489 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.855 7.203 -1.933 1.00 0.00 H new ATOM 0 HB3 GLN A 32 0.705 7.037 -2.714 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.647 4.610 -2.425 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.835 4.720 -1.495 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.294 3.813 -4.397 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.088 4.197 -5.428 1.00 0.00 H new ATOM 502 N LYS A 33 0.674 9.155 -0.273 1.00 0.00 N ATOM 503 CA LYS A 33 1.218 10.503 -0.163 1.00 0.00 C ATOM 504 C LYS A 33 2.033 10.658 1.117 1.00 0.00 C ATOM 505 O LYS A 33 2.981 11.443 1.171 1.00 0.00 O ATOM 506 CB LYS A 33 0.087 11.535 -0.187 1.00 0.00 C ATOM 507 CG LYS A 33 -0.729 11.573 1.093 1.00 0.00 C ATOM 508 CD LYS A 33 -1.396 12.924 1.289 1.00 0.00 C ATOM 509 CE LYS A 33 -2.686 13.030 0.489 1.00 0.00 C ATOM 510 NZ LYS A 33 -2.424 13.287 -0.954 1.00 0.00 N ATOM 0 H LYS A 33 -0.339 9.099 -0.167 1.00 0.00 H new ATOM 0 HA LYS A 33 1.876 10.673 -1.015 1.00 0.00 H new ATOM 0 HB2 LYS A 33 0.512 12.523 -0.367 1.00 0.00 H new ATOM 0 HB3 LYS A 33 -0.576 11.316 -1.024 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.489 10.792 1.065 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.083 11.358 1.944 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.609 13.076 2.347 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -0.712 13.716 0.985 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.256 12.107 0.596 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.300 13.833 0.895 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.167 13.906 -1.337 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.499 13.750 -1.062 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.423 12.385 -1.473 1.00 0.00 H new ATOM 524 N THR A 34 1.661 9.903 2.146 1.00 0.00 N ATOM 525 CA THR A 34 2.358 9.957 3.425 1.00 0.00 C ATOM 526 C THR A 34 3.782 9.430 3.297 1.00 0.00 C ATOM 527 O THR A 34 4.639 9.717 4.134 1.00 0.00 O ATOM 528 CB THR A 34 1.617 9.143 4.503 1.00 0.00 C ATOM 529 OG1 THR A 34 1.360 7.818 4.026 1.00 0.00 O ATOM 530 CG2 THR A 34 0.305 9.815 4.881 1.00 0.00 C ATOM 0 H THR A 34 0.881 9.247 2.118 1.00 0.00 H new ATOM 0 HA THR A 34 2.386 11.004 3.726 1.00 0.00 H new ATOM 0 HB THR A 34 2.250 9.093 5.389 1.00 0.00 H new ATOM 0 HG1 THR A 34 1.780 7.699 3.148 1.00 0.00 H new ATOM 0 HG21 THR A 34 -0.201 9.223 5.643 1.00 0.00 H new ATOM 0 HG22 THR A 34 0.506 10.813 5.271 1.00 0.00 H new ATOM 0 HG23 THR A 34 -0.332 9.892 4.000 1.00 0.00 H new ATOM 538 N HIS A 35 4.030 8.658 2.243 1.00 0.00 N ATOM 539 CA HIS A 35 5.353 8.092 2.005 1.00 0.00 C ATOM 540 C HIS A 35 6.346 9.179 1.607 1.00 0.00 C ATOM 541 O HIS A 35 7.518 9.131 1.982 1.00 0.00 O ATOM 542 CB HIS A 35 5.285 7.023 0.914 1.00 0.00 C ATOM 543 CG HIS A 35 5.010 5.648 1.438 1.00 0.00 C ATOM 544 ND1 HIS A 35 5.600 5.145 2.578 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.199 4.668 0.973 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.167 3.915 2.790 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.315 3.602 1.831 1.00 0.00 N ATOM 0 H HIS A 35 3.333 8.410 1.541 1.00 0.00 H new ATOM 0 HA HIS A 35 5.696 7.633 2.932 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.507 7.293 0.200 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.228 7.013 0.368 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.267 5.645 3.166 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.577 4.716 0.092 1.00 0.00 H new ATOM 0 HE1 HIS A 35 5.460 3.274 3.609 1.00 0.00 H new