USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=8 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 130:sc= -0.961 USER MOD Set 1.2: A 18 CYS SG : rot -41:sc= 0.121 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -0.626 K(o=-3.2,f=-8.6!) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -1.7 K(o=-3.2,f=-7.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 SER OG : rot -54:sc= 0.166 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= -0.352 X(o=-0.35,f=-0.35) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 23 ASN : amide:sc= -0.24 K(o=-0.24,f=-1.1) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 HIS : no HD1:sc= -4.5! C(o=-4.5!,f=-3.5!) USER MOD Single : A 30 GLN : amide:sc= -2.33! C(o=-2.3!,f=-3.6!) USER MOD Single : A 32 GLN : amide:sc= 0 K(o=0,f=-0.74) USER MOD Single : A 33 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.0366) USER MOD Single : A 34 THR OG1 : rot -83:sc= 1.09 USER MOD ----------------------------------------------------------------- ATOM 143 N ARG A 12 -7.207 -7.442 -1.231 1.00 0.00 N ATOM 144 CA ARG A 12 -7.096 -6.182 -0.506 1.00 0.00 C ATOM 145 C ARG A 12 -6.061 -5.269 -1.157 1.00 0.00 C ATOM 146 O ARG A 12 -5.019 -5.729 -1.624 1.00 0.00 O ATOM 147 CB ARG A 12 -6.717 -6.441 0.954 1.00 0.00 C ATOM 148 CG ARG A 12 -7.804 -7.146 1.749 1.00 0.00 C ATOM 149 CD ARG A 12 -7.351 -7.442 3.170 1.00 0.00 C ATOM 150 NE ARG A 12 -8.480 -7.644 4.074 1.00 0.00 N ATOM 151 CZ ARG A 12 -8.348 -7.986 5.350 1.00 0.00 C ATOM 152 NH1 ARG A 12 -7.141 -8.164 5.871 1.00 0.00 N ATOM 153 NH2 ARG A 12 -9.424 -8.151 6.109 1.00 0.00 N ATOM 0 HA ARG A 12 -8.066 -5.685 -0.540 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -5.809 -7.043 0.984 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -6.485 -5.490 1.435 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -8.699 -6.525 1.773 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -8.075 -8.077 1.251 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.722 -8.332 3.172 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -6.738 -6.617 3.534 1.00 0.00 H new ATOM 0 HE ARG A 12 -9.422 -7.515 3.705 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.312 -8.038 5.291 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -7.042 -8.427 6.852 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -10.354 -8.015 5.712 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -9.321 -8.414 7.089 1.00 0.00 H new ATOM 167 N TYR A 13 -6.355 -3.974 -1.183 1.00 0.00 N ATOM 168 CA TYR A 13 -5.452 -2.997 -1.779 1.00 0.00 C ATOM 169 C TYR A 13 -4.045 -3.134 -1.205 1.00 0.00 C ATOM 170 O TYR A 13 -3.871 -3.333 -0.003 1.00 0.00 O ATOM 171 CB TYR A 13 -5.975 -1.579 -1.545 1.00 0.00 C ATOM 172 CG TYR A 13 -7.352 -1.338 -2.120 1.00 0.00 C ATOM 173 CD1 TYR A 13 -8.494 -1.706 -1.419 1.00 0.00 C ATOM 174 CD2 TYR A 13 -7.512 -0.743 -3.366 1.00 0.00 C ATOM 175 CE1 TYR A 13 -9.754 -1.489 -1.941 1.00 0.00 C ATOM 176 CE2 TYR A 13 -8.769 -0.521 -3.895 1.00 0.00 C ATOM 177 CZ TYR A 13 -9.886 -0.896 -3.179 1.00 0.00 C ATOM 178 OH TYR A 13 -11.140 -0.677 -3.702 1.00 0.00 O ATOM 0 H TYR A 13 -7.212 -3.576 -0.798 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.407 -3.188 -2.851 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.999 -1.382 -0.473 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.277 -0.866 -1.985 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.394 -2.170 -0.449 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.639 -0.449 -3.930 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.631 -1.782 -1.383 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.876 -0.056 -4.864 1.00 0.00 H new ATOM 0 HH TYR A 13 -11.058 -0.250 -4.580 1.00 0.00 H new ATOM 188 N GLU A 14 -3.045 -3.025 -2.074 1.00 0.00 N ATOM 189 CA GLU A 14 -1.653 -3.136 -1.653 1.00 0.00 C ATOM 190 C GLU A 14 -0.831 -1.963 -2.178 1.00 0.00 C ATOM 191 O GLU A 14 -1.199 -1.324 -3.164 1.00 0.00 O ATOM 192 CB GLU A 14 -1.053 -4.455 -2.145 1.00 0.00 C ATOM 193 CG GLU A 14 0.070 -4.978 -1.266 1.00 0.00 C ATOM 194 CD GLU A 14 0.211 -6.487 -1.335 1.00 0.00 C ATOM 195 OE1 GLU A 14 -0.659 -7.190 -0.780 1.00 0.00 O ATOM 196 OE2 GLU A 14 1.191 -6.963 -1.945 1.00 0.00 O ATOM 0 H GLU A 14 -3.172 -2.860 -3.072 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.626 -3.117 -0.564 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.841 -5.206 -2.198 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.676 -4.317 -3.158 1.00 0.00 H new ATOM 0 HG2 GLU A 14 1.009 -4.515 -1.569 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -0.113 -4.681 -0.233 1.00 0.00 H new ATOM 203 N CYS A 15 0.285 -1.686 -1.511 1.00 0.00 N ATOM 204 CA CYS A 15 1.161 -0.589 -1.908 1.00 0.00 C ATOM 205 C CYS A 15 2.445 -1.120 -2.538 1.00 0.00 C ATOM 206 O CYS A 15 3.159 -1.922 -1.936 1.00 0.00 O ATOM 207 CB CYS A 15 1.496 0.286 -0.699 1.00 0.00 C ATOM 208 SG CYS A 15 2.816 1.503 -1.006 1.00 0.00 S ATOM 0 H CYS A 15 0.604 -2.206 -0.693 1.00 0.00 H new ATOM 0 HA CYS A 15 0.636 0.013 -2.649 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.595 0.814 -0.385 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.794 -0.356 0.130 1.00 0.00 H new ATOM 0 HG CYS A 15 2.422 2.679 -0.615 1.00 0.00 H new ATOM 213 N SER A 16 2.732 -0.666 -3.754 1.00 0.00 N ATOM 214 CA SER A 16 3.928 -1.098 -4.468 1.00 0.00 C ATOM 215 C SER A 16 5.135 -0.256 -4.064 1.00 0.00 C ATOM 216 O SER A 16 6.043 -0.027 -4.863 1.00 0.00 O ATOM 217 CB SER A 16 3.709 -1.001 -5.979 1.00 0.00 C ATOM 218 OG SER A 16 4.675 -1.761 -6.684 1.00 0.00 O ATOM 0 H SER A 16 2.153 0.000 -4.265 1.00 0.00 H new ATOM 0 HA SER A 16 4.124 -2.137 -4.202 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.709 -1.357 -6.228 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.763 0.042 -6.291 1.00 0.00 H new ATOM 0 HG SER A 16 5.574 -1.488 -6.404 1.00 0.00 H new ATOM 224 N LYS A 17 5.138 0.201 -2.816 1.00 0.00 N ATOM 225 CA LYS A 17 6.232 1.016 -2.302 1.00 0.00 C ATOM 226 C LYS A 17 6.833 0.392 -1.047 1.00 0.00 C ATOM 227 O LYS A 17 8.051 0.262 -0.927 1.00 0.00 O ATOM 228 CB LYS A 17 5.740 2.433 -1.995 1.00 0.00 C ATOM 229 CG LYS A 17 6.824 3.491 -2.105 1.00 0.00 C ATOM 230 CD LYS A 17 6.904 4.064 -3.509 1.00 0.00 C ATOM 231 CE LYS A 17 7.872 3.278 -4.379 1.00 0.00 C ATOM 232 NZ LYS A 17 8.129 3.958 -5.679 1.00 0.00 N ATOM 0 H LYS A 17 4.394 0.020 -2.142 1.00 0.00 H new ATOM 0 HA LYS A 17 7.006 1.065 -3.068 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.929 2.683 -2.679 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.325 2.454 -0.987 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.624 4.293 -1.395 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.786 3.057 -1.833 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.914 4.053 -3.964 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.221 5.106 -3.460 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.814 3.146 -3.846 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.468 2.283 -4.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 8.794 3.390 -6.242 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.235 4.062 -6.199 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 8.539 4.898 -5.504 1.00 0.00 H new ATOM 246 N CYS A 18 5.970 0.005 -0.113 1.00 0.00 N ATOM 247 CA CYS A 18 6.414 -0.607 1.133 1.00 0.00 C ATOM 248 C CYS A 18 5.734 -1.955 1.350 1.00 0.00 C ATOM 249 O CYS A 18 5.940 -2.608 2.373 1.00 0.00 O ATOM 250 CB CYS A 18 6.120 0.321 2.314 1.00 0.00 C ATOM 251 SG CYS A 18 4.362 0.764 2.492 1.00 0.00 S ATOM 0 H CYS A 18 4.958 0.105 -0.196 1.00 0.00 H new ATOM 0 HA CYS A 18 7.490 -0.770 1.066 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.457 -0.159 3.232 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.704 1.234 2.199 1.00 0.00 H new ATOM 0 HG CYS A 18 3.850 0.989 1.318 1.00 0.00 H new ATOM 256 N GLN A 19 4.924 -2.366 0.379 1.00 0.00 N ATOM 257 CA GLN A 19 4.214 -3.636 0.464 1.00 0.00 C ATOM 258 C GLN A 19 3.252 -3.644 1.647 1.00 0.00 C ATOM 259 O GLN A 19 3.294 -4.542 2.488 1.00 0.00 O ATOM 260 CB GLN A 19 5.207 -4.793 0.591 1.00 0.00 C ATOM 261 CG GLN A 19 6.043 -5.018 -0.659 1.00 0.00 C ATOM 262 CD GLN A 19 5.199 -5.115 -1.915 1.00 0.00 C ATOM 263 OE1 GLN A 19 4.425 -6.058 -2.085 1.00 0.00 O ATOM 264 NE2 GLN A 19 5.344 -4.139 -2.803 1.00 0.00 N ATOM 0 H GLN A 19 4.744 -1.838 -0.475 1.00 0.00 H new ATOM 0 HA GLN A 19 3.636 -3.762 -0.452 1.00 0.00 H new ATOM 0 HB2 GLN A 19 5.872 -4.599 1.433 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.660 -5.707 0.821 1.00 0.00 H new ATOM 0 HG2 GLN A 19 6.756 -4.201 -0.767 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.623 -5.934 -0.544 1.00 0.00 H new ATOM 0 HE21 GLN A 19 5.997 -3.377 -2.621 1.00 0.00 H new ATOM 0 HE22 GLN A 19 4.802 -4.151 -3.667 1.00 0.00 H new ATOM 273 N ALA A 20 2.385 -2.638 1.706 1.00 0.00 N ATOM 274 CA ALA A 20 1.411 -2.531 2.785 1.00 0.00 C ATOM 275 C ALA A 20 -0.003 -2.783 2.275 1.00 0.00 C ATOM 276 O ALA A 20 -0.402 -2.261 1.234 1.00 0.00 O ATOM 277 CB ALA A 20 1.501 -1.161 3.442 1.00 0.00 C ATOM 0 H ALA A 20 2.338 -1.886 1.019 1.00 0.00 H new ATOM 0 HA ALA A 20 1.642 -3.295 3.528 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.768 -1.094 4.246 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.502 -1.018 3.850 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.298 -0.388 2.701 1.00 0.00 H new ATOM 283 N THR A 21 -0.759 -3.589 3.016 1.00 0.00 N ATOM 284 CA THR A 21 -2.129 -3.912 2.638 1.00 0.00 C ATOM 285 C THR A 21 -3.129 -3.059 3.410 1.00 0.00 C ATOM 286 O THR A 21 -2.948 -2.797 4.599 1.00 0.00 O ATOM 287 CB THR A 21 -2.443 -5.400 2.884 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.094 -5.759 4.225 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.685 -6.283 1.904 1.00 0.00 C ATOM 0 H THR A 21 -0.445 -4.029 3.881 1.00 0.00 H new ATOM 0 HA THR A 21 -2.221 -3.699 1.573 1.00 0.00 H new ATOM 0 HB THR A 21 -3.512 -5.552 2.734 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.298 -6.706 4.374 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.923 -7.329 2.098 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.975 -6.027 0.885 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.613 -6.126 2.027 1.00 0.00 H new ATOM 297 N PHE A 22 -4.184 -2.628 2.727 1.00 0.00 N ATOM 298 CA PHE A 22 -5.213 -1.803 3.349 1.00 0.00 C ATOM 299 C PHE A 22 -6.591 -2.436 3.183 1.00 0.00 C ATOM 300 O PHE A 22 -6.763 -3.383 2.417 1.00 0.00 O ATOM 301 CB PHE A 22 -5.207 -0.399 2.742 1.00 0.00 C ATOM 302 CG PHE A 22 -3.976 0.394 3.075 1.00 0.00 C ATOM 303 CD1 PHE A 22 -3.895 1.107 4.261 1.00 0.00 C ATOM 304 CD2 PHE A 22 -2.899 0.426 2.204 1.00 0.00 C ATOM 305 CE1 PHE A 22 -2.764 1.838 4.570 1.00 0.00 C ATOM 306 CE2 PHE A 22 -1.765 1.155 2.508 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.697 1.861 3.693 1.00 0.00 C ATOM 0 H PHE A 22 -4.349 -2.836 1.742 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.992 -1.731 4.414 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.295 -0.480 1.659 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.085 0.144 3.093 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.725 1.091 4.951 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.946 -0.125 1.277 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.714 2.391 5.496 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.933 1.173 1.820 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.811 2.430 3.934 1.00 0.00 H new ATOM 317 N ASN A 23 -7.571 -1.905 3.908 1.00 0.00 N ATOM 318 CA ASN A 23 -8.934 -2.418 3.842 1.00 0.00 C ATOM 319 C ASN A 23 -9.780 -1.594 2.877 1.00 0.00 C ATOM 320 O ASN A 23 -10.454 -2.140 2.002 1.00 0.00 O ATOM 321 CB ASN A 23 -9.572 -2.409 5.233 1.00 0.00 C ATOM 322 CG ASN A 23 -11.058 -2.710 5.189 1.00 0.00 C ATOM 323 OD1 ASN A 23 -11.538 -3.395 4.285 1.00 0.00 O ATOM 324 ND2 ASN A 23 -11.794 -2.198 6.169 1.00 0.00 N ATOM 0 H ASN A 23 -7.446 -1.120 4.547 1.00 0.00 H new ATOM 0 HA ASN A 23 -8.892 -3.443 3.475 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.073 -3.145 5.863 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -9.415 -1.435 5.696 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -12.800 -2.367 6.193 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -11.354 -1.636 6.898 1.00 0.00 H new ATOM 331 N LEU A 24 -9.739 -0.276 3.041 1.00 0.00 N ATOM 332 CA LEU A 24 -10.501 0.626 2.183 1.00 0.00 C ATOM 333 C LEU A 24 -9.652 1.112 1.013 1.00 0.00 C ATOM 334 O LEU A 24 -8.432 0.944 1.006 1.00 0.00 O ATOM 335 CB LEU A 24 -11.009 1.821 2.991 1.00 0.00 C ATOM 336 CG LEU A 24 -12.054 1.511 4.064 1.00 0.00 C ATOM 337 CD1 LEU A 24 -12.242 2.705 4.986 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.377 1.118 3.422 1.00 0.00 C ATOM 0 H LEU A 24 -9.187 0.192 3.760 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.353 0.076 1.785 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.155 2.299 3.471 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.433 2.548 2.299 1.00 0.00 H new ATOM 0 HG LEU A 24 -11.697 0.670 4.659 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.989 2.466 5.743 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -11.296 2.942 5.472 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -12.576 3.564 4.405 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.109 0.901 4.200 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -13.739 1.939 2.802 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.232 0.233 2.803 1.00 0.00 H new ATOM 350 N ARG A 25 -10.305 1.717 0.026 1.00 0.00 N ATOM 351 CA ARG A 25 -9.609 2.229 -1.149 1.00 0.00 C ATOM 352 C ARG A 25 -8.895 3.539 -0.830 1.00 0.00 C ATOM 353 O ARG A 25 -7.688 3.667 -1.035 1.00 0.00 O ATOM 354 CB ARG A 25 -10.595 2.439 -2.299 1.00 0.00 C ATOM 355 CG ARG A 25 -9.934 2.485 -3.667 1.00 0.00 C ATOM 356 CD ARG A 25 -9.500 3.897 -4.029 1.00 0.00 C ATOM 357 NE ARG A 25 -10.590 4.669 -4.620 1.00 0.00 N ATOM 358 CZ ARG A 25 -10.910 4.624 -5.908 1.00 0.00 C ATOM 359 NH1 ARG A 25 -10.226 3.846 -6.737 1.00 0.00 N ATOM 360 NH2 ARG A 25 -11.915 5.356 -6.371 1.00 0.00 N ATOM 0 H ARG A 25 -11.314 1.865 0.016 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.863 1.493 -1.449 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -11.331 1.635 -2.287 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -11.138 3.370 -2.136 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.068 1.823 -3.676 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -10.628 2.112 -4.420 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -9.138 4.406 -3.135 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -8.666 3.852 -4.730 1.00 0.00 H new ATOM 0 HE ARG A 25 -11.136 5.277 -4.009 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -9.453 3.281 -6.385 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -10.473 3.813 -7.726 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -12.444 5.955 -5.737 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.159 5.320 -7.361 1.00 0.00 H new ATOM 374 N LYS A 26 -9.649 4.511 -0.327 1.00 0.00 N ATOM 375 CA LYS A 26 -9.090 5.812 0.021 1.00 0.00 C ATOM 376 C LYS A 26 -7.876 5.656 0.931 1.00 0.00 C ATOM 377 O LYS A 26 -6.940 6.454 0.877 1.00 0.00 O ATOM 378 CB LYS A 26 -10.149 6.677 0.708 1.00 0.00 C ATOM 379 CG LYS A 26 -10.656 6.094 2.016 1.00 0.00 C ATOM 380 CD LYS A 26 -11.338 7.150 2.869 1.00 0.00 C ATOM 381 CE LYS A 26 -12.825 7.242 2.560 1.00 0.00 C ATOM 382 NZ LYS A 26 -13.525 8.183 3.477 1.00 0.00 N ATOM 0 H LYS A 26 -10.650 4.422 -0.151 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.771 6.302 -0.899 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -9.731 7.665 0.898 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -10.991 6.812 0.030 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.356 5.285 1.808 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.823 5.660 2.569 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.199 6.913 3.924 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -10.869 8.118 2.695 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -12.962 7.570 1.530 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -13.275 6.253 2.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -14.536 8.217 3.234 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -13.416 7.857 4.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -13.113 9.133 3.380 1.00 0.00 H new ATOM 396 N HIS A 27 -7.898 4.622 1.767 1.00 0.00 N ATOM 397 CA HIS A 27 -6.798 4.361 2.688 1.00 0.00 C ATOM 398 C HIS A 27 -5.470 4.280 1.940 1.00 0.00 C ATOM 399 O HIS A 27 -4.458 4.817 2.391 1.00 0.00 O ATOM 400 CB HIS A 27 -7.044 3.062 3.456 1.00 0.00 C ATOM 401 CG HIS A 27 -7.795 3.256 4.737 1.00 0.00 C ATOM 402 ND1 HIS A 27 -7.279 2.919 5.970 1.00 0.00 N ATOM 403 CD2 HIS A 27 -9.030 3.757 4.972 1.00 0.00 C ATOM 404 CE1 HIS A 27 -8.164 3.203 6.908 1.00 0.00 C ATOM 405 NE2 HIS A 27 -9.236 3.714 6.329 1.00 0.00 N ATOM 0 H HIS A 27 -8.665 3.952 1.825 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.746 5.188 3.396 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.600 2.373 2.820 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.085 2.592 3.674 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.725 4.123 4.230 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.034 3.044 7.968 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.079 4.026 6.811 1.00 0.00 H new ATOM 413 N LEU A 28 -5.482 3.605 0.796 1.00 0.00 N ATOM 414 CA LEU A 28 -4.279 3.452 -0.015 1.00 0.00 C ATOM 415 C LEU A 28 -3.774 4.808 -0.499 1.00 0.00 C ATOM 416 O LEU A 28 -2.649 5.207 -0.193 1.00 0.00 O ATOM 417 CB LEU A 28 -4.559 2.543 -1.212 1.00 0.00 C ATOM 418 CG LEU A 28 -3.526 2.577 -2.338 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.173 2.095 -1.836 1.00 0.00 C ATOM 420 CD2 LEU A 28 -3.991 1.734 -3.516 1.00 0.00 C ATOM 0 H LEU A 28 -6.311 3.155 0.409 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.507 2.997 0.606 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.641 1.517 -0.852 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.529 2.813 -1.628 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.420 3.608 -2.675 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.450 2.126 -2.651 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.834 2.741 -1.026 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.264 1.072 -1.471 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.243 1.771 -4.308 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.128 0.702 -3.193 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.936 2.125 -3.892 1.00 0.00 H new ATOM 432 N ILE A 29 -4.611 5.511 -1.253 1.00 0.00 N ATOM 433 CA ILE A 29 -4.250 6.823 -1.776 1.00 0.00 C ATOM 434 C ILE A 29 -3.756 7.741 -0.664 1.00 0.00 C ATOM 435 O ILE A 29 -2.786 8.478 -0.840 1.00 0.00 O ATOM 436 CB ILE A 29 -5.440 7.492 -2.488 1.00 0.00 C ATOM 437 CG1 ILE A 29 -5.923 6.621 -3.650 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.050 8.877 -2.983 1.00 0.00 C ATOM 439 CD1 ILE A 29 -6.952 5.589 -3.245 1.00 0.00 C ATOM 0 H ILE A 29 -5.544 5.194 -1.516 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.448 6.665 -2.497 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.258 7.599 -1.775 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -6.348 7.262 -4.422 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -5.066 6.113 -4.093 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -5.901 9.337 -3.484 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.750 9.495 -2.137 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.219 8.792 -3.683 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -7.249 5.009 -4.119 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -6.524 4.923 -2.495 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.826 6.090 -2.829 1.00 0.00 H new ATOM 451 N GLN A 30 -4.428 7.689 0.482 1.00 0.00 N ATOM 452 CA GLN A 30 -4.056 8.516 1.624 1.00 0.00 C ATOM 453 C GLN A 30 -2.675 8.134 2.145 1.00 0.00 C ATOM 454 O GLN A 30 -1.859 8.999 2.465 1.00 0.00 O ATOM 455 CB GLN A 30 -5.092 8.376 2.740 1.00 0.00 C ATOM 456 CG GLN A 30 -5.060 9.516 3.746 1.00 0.00 C ATOM 457 CD GLN A 30 -3.755 9.580 4.513 1.00 0.00 C ATOM 458 OE1 GLN A 30 -3.181 8.551 4.873 1.00 0.00 O ATOM 459 NE2 GLN A 30 -3.277 10.792 4.770 1.00 0.00 N ATOM 0 H GLN A 30 -5.232 7.083 0.644 1.00 0.00 H new ATOM 0 HA GLN A 30 -4.025 9.555 1.295 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.086 8.321 2.297 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -4.924 7.435 3.264 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.217 10.460 3.225 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -5.885 9.399 4.449 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -3.785 11.618 4.453 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -2.402 10.897 5.284 1.00 0.00 H new ATOM 468 N HIS A 31 -2.418 6.832 2.229 1.00 0.00 N ATOM 469 CA HIS A 31 -1.135 6.335 2.712 1.00 0.00 C ATOM 470 C HIS A 31 0.015 6.910 1.890 1.00 0.00 C ATOM 471 O HIS A 31 1.008 7.383 2.441 1.00 0.00 O ATOM 472 CB HIS A 31 -1.102 4.808 2.657 1.00 0.00 C ATOM 473 CG HIS A 31 0.282 4.241 2.586 1.00 0.00 C ATOM 474 ND1 HIS A 31 1.009 3.887 3.703 1.00 0.00 N ATOM 475 CD2 HIS A 31 1.073 3.964 1.522 1.00 0.00 C ATOM 476 CE1 HIS A 31 2.187 3.419 3.330 1.00 0.00 C ATOM 477 NE2 HIS A 31 2.251 3.455 2.011 1.00 0.00 N ATOM 0 H HIS A 31 -3.082 6.102 1.969 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.015 6.657 3.747 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.604 4.410 3.539 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.669 4.472 1.789 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.824 4.115 0.482 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.965 3.067 3.991 1.00 0.00 H new ATOM 0 HE2 HIS A 31 3.046 3.154 1.447 1.00 0.00 H new ATOM 485 N GLN A 32 -0.128 6.865 0.569 1.00 0.00 N ATOM 486 CA GLN A 32 0.899 7.381 -0.328 1.00 0.00 C ATOM 487 C GLN A 32 1.518 8.658 0.230 1.00 0.00 C ATOM 488 O GLN A 32 2.739 8.823 0.225 1.00 0.00 O ATOM 489 CB GLN A 32 0.308 7.650 -1.713 1.00 0.00 C ATOM 490 CG GLN A 32 -0.311 6.421 -2.359 1.00 0.00 C ATOM 491 CD GLN A 32 -0.782 6.682 -3.777 1.00 0.00 C ATOM 492 OE1 GLN A 32 -0.927 7.831 -4.194 1.00 0.00 O ATOM 493 NE2 GLN A 32 -1.023 5.612 -4.527 1.00 0.00 N ATOM 0 H GLN A 32 -0.945 6.477 0.097 1.00 0.00 H new ATOM 0 HA GLN A 32 1.682 6.627 -0.415 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.451 8.428 -1.630 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.092 8.037 -2.364 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.419 5.612 -2.366 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.154 6.084 -1.756 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.889 4.678 -4.140 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.342 5.725 -5.489 1.00 0.00 H new ATOM 502 N LYS A 33 0.670 9.560 0.711 1.00 0.00 N ATOM 503 CA LYS A 33 1.133 10.823 1.274 1.00 0.00 C ATOM 504 C LYS A 33 2.353 10.607 2.163 1.00 0.00 C ATOM 505 O LYS A 33 3.343 11.333 2.065 1.00 0.00 O ATOM 506 CB LYS A 33 0.013 11.486 2.079 1.00 0.00 C ATOM 507 CG LYS A 33 -1.202 11.851 1.244 1.00 0.00 C ATOM 508 CD LYS A 33 -2.033 12.934 1.912 1.00 0.00 C ATOM 509 CE LYS A 33 -3.074 13.505 0.961 1.00 0.00 C ATOM 510 NZ LYS A 33 -2.463 14.418 -0.045 1.00 0.00 N ATOM 0 H LYS A 33 -0.343 9.440 0.722 1.00 0.00 H new ATOM 0 HA LYS A 33 1.417 11.478 0.450 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.295 10.813 2.879 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.402 12.387 2.553 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -0.879 12.193 0.261 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -1.816 10.964 1.087 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -2.529 12.523 2.791 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -1.379 13.734 2.259 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.585 12.689 0.449 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.829 14.046 1.531 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.214 14.878 -0.598 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -1.898 15.143 0.442 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -1.849 13.871 -0.682 1.00 0.00 H new ATOM 524 N THR A 34 2.277 9.603 3.032 1.00 0.00 N ATOM 525 CA THR A 34 3.376 9.291 3.938 1.00 0.00 C ATOM 526 C THR A 34 4.681 9.098 3.174 1.00 0.00 C ATOM 527 O THR A 34 5.753 9.472 3.651 1.00 0.00 O ATOM 528 CB THR A 34 3.083 8.023 4.761 1.00 0.00 C ATOM 529 OG1 THR A 34 2.951 6.893 3.890 1.00 0.00 O ATOM 530 CG2 THR A 34 1.810 8.190 5.578 1.00 0.00 C ATOM 0 H THR A 34 1.466 8.992 3.127 1.00 0.00 H new ATOM 0 HA THR A 34 3.477 10.139 4.615 1.00 0.00 H new ATOM 0 HB THR A 34 3.916 7.860 5.444 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.038 6.859 3.534 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.624 7.282 6.151 1.00 0.00 H new ATOM 0 HG22 THR A 34 1.923 9.033 6.260 1.00 0.00 H new ATOM 0 HG23 THR A 34 0.970 8.376 4.909 1.00 0.00 H new ATOM 538 N HIS A 35 4.583 8.511 1.985 1.00 0.00 N ATOM 539 CA HIS A 35 5.757 8.269 1.153 1.00 0.00 C ATOM 540 C HIS A 35 6.262 9.569 0.534 1.00 0.00 C ATOM 541 O HIS A 35 7.466 9.760 0.365 1.00 0.00 O ATOM 542 CB HIS A 35 5.429 7.260 0.053 1.00 0.00 C ATOM 543 CG HIS A 35 5.438 5.838 0.522 1.00 0.00 C ATOM 544 ND1 HIS A 35 6.396 5.332 1.375 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.596 4.812 0.254 1.00 0.00 C ATOM 546 CE1 HIS A 35 6.145 4.057 1.610 1.00 0.00 C ATOM 547 NE2 HIS A 35 5.058 3.717 0.941 1.00 0.00 N ATOM 0 H HIS A 35 3.704 8.194 1.576 1.00 0.00 H new ATOM 0 HA HIS A 35 6.543 7.860 1.787 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.447 7.491 -0.360 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.150 7.371 -0.757 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.177 5.860 1.764 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.724 4.848 -0.382 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.729 3.404 2.241 1.00 0.00 H new