USER MOD reduce.3.24.130724 H: found=0, std=0, add=209, rem=0, adj=7 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 166:sc= 0.676 USER MOD Set 1.2: A 18 CYS SG : rot -45:sc= 0.0777 USER MOD Set 1.3: A 31 HIS : no HE2:sc= 0.337 K(o=-1.8,f=-5.6) USER MOD Set 1.4: A 35 HIS : no HD1:sc= -2.86! C(o=-1.8!,f=-4.7!) USER MOD Single : A 13 TYR OH : rot 180:sc= -0.0488 USER MOD Single : A 16 SER OG : rot -50:sc= 0.0726 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 GLN : amide:sc= 0 X(o=0,f=-0.00089) USER MOD Single : A 21 THR OG1 : rot -130:sc= 0.00156 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= -1.64 K(o=-1.6,f=-0.74) USER MOD Single : A 30 GLN : amide:sc= -0.0243 K(o=-0.024,f=-1.4) USER MOD Single : A 32 GLN : amide:sc= -0.0963 K(o=-0.096,f=-1.8!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 34 THR OG1 : rot -82:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 143 N ARG A 12 -8.380 -6.629 -0.829 1.00 0.00 N ATOM 144 CA ARG A 12 -7.537 -5.679 -0.113 1.00 0.00 C ATOM 145 C ARG A 12 -6.523 -5.036 -1.054 1.00 0.00 C ATOM 146 O ARG A 12 -5.976 -5.695 -1.939 1.00 0.00 O ATOM 147 CB ARG A 12 -6.810 -6.377 1.038 1.00 0.00 C ATOM 148 CG ARG A 12 -6.010 -7.594 0.604 1.00 0.00 C ATOM 149 CD ARG A 12 -5.883 -8.608 1.730 1.00 0.00 C ATOM 150 NE ARG A 12 -4.762 -8.306 2.616 1.00 0.00 N ATOM 151 CZ ARG A 12 -4.644 -8.795 3.845 1.00 0.00 C ATOM 152 NH1 ARG A 12 -5.573 -9.605 4.332 1.00 0.00 N ATOM 153 NH2 ARG A 12 -3.594 -8.473 4.590 1.00 0.00 N ATOM 0 HA ARG A 12 -8.178 -4.896 0.293 1.00 0.00 H new ATOM 0 HB2 ARG A 12 -6.140 -5.664 1.518 1.00 0.00 H new ATOM 0 HB3 ARG A 12 -7.541 -6.681 1.787 1.00 0.00 H new ATOM 0 HG2 ARG A 12 -6.493 -8.061 -0.255 1.00 0.00 H new ATOM 0 HG3 ARG A 12 -5.017 -7.282 0.281 1.00 0.00 H new ATOM 0 HD2 ARG A 12 -6.807 -8.625 2.308 1.00 0.00 H new ATOM 0 HD3 ARG A 12 -5.753 -9.604 1.307 1.00 0.00 H new ATOM 0 HE ARG A 12 -4.029 -7.685 2.272 1.00 0.00 H new ATOM 0 HH11 ARG A 12 -6.382 -9.855 3.762 1.00 0.00 H new ATOM 0 HH12 ARG A 12 -5.479 -9.979 5.276 1.00 0.00 H new ATOM 0 HH21 ARG A 12 -2.877 -7.850 4.219 1.00 0.00 H new ATOM 0 HH22 ARG A 12 -3.504 -8.849 5.534 1.00 0.00 H new ATOM 167 N TYR A 13 -6.277 -3.746 -0.858 1.00 0.00 N ATOM 168 CA TYR A 13 -5.331 -3.012 -1.690 1.00 0.00 C ATOM 169 C TYR A 13 -3.906 -3.177 -1.170 1.00 0.00 C ATOM 170 O TYR A 13 -3.689 -3.373 0.025 1.00 0.00 O ATOM 171 CB TYR A 13 -5.701 -1.529 -1.734 1.00 0.00 C ATOM 172 CG TYR A 13 -7.039 -1.257 -2.383 1.00 0.00 C ATOM 173 CD1 TYR A 13 -8.222 -1.669 -1.781 1.00 0.00 C ATOM 174 CD2 TYR A 13 -7.120 -0.589 -3.599 1.00 0.00 C ATOM 175 CE1 TYR A 13 -9.446 -1.424 -2.372 1.00 0.00 C ATOM 176 CE2 TYR A 13 -8.341 -0.338 -4.195 1.00 0.00 C ATOM 177 CZ TYR A 13 -9.501 -0.758 -3.578 1.00 0.00 C ATOM 178 OH TYR A 13 -10.719 -0.511 -4.169 1.00 0.00 O ATOM 0 H TYR A 13 -6.720 -3.186 -0.129 1.00 0.00 H new ATOM 0 HA TYR A 13 -5.380 -3.422 -2.699 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -5.713 -1.136 -0.717 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -4.927 -0.986 -2.276 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -8.183 -2.189 -0.835 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -6.214 -0.261 -4.086 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.356 -1.753 -1.892 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -8.387 0.184 -5.139 1.00 0.00 H new ATOM 0 HH TYR A 13 -10.582 -0.032 -5.013 1.00 0.00 H new ATOM 188 N GLU A 14 -2.938 -3.095 -2.078 1.00 0.00 N ATOM 189 CA GLU A 14 -1.534 -3.236 -1.712 1.00 0.00 C ATOM 190 C GLU A 14 -0.731 -2.017 -2.158 1.00 0.00 C ATOM 191 O GLU A 14 -1.111 -1.320 -3.099 1.00 0.00 O ATOM 192 CB GLU A 14 -0.946 -4.503 -2.335 1.00 0.00 C ATOM 193 CG GLU A 14 -1.079 -5.733 -1.452 1.00 0.00 C ATOM 194 CD GLU A 14 -2.371 -6.489 -1.697 1.00 0.00 C ATOM 195 OE1 GLU A 14 -2.619 -6.878 -2.857 1.00 0.00 O ATOM 196 OE2 GLU A 14 -3.132 -6.693 -0.728 1.00 0.00 O ATOM 0 H GLU A 14 -3.101 -2.932 -3.072 1.00 0.00 H new ATOM 0 HA GLU A 14 -1.474 -3.312 -0.626 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.442 -4.694 -3.287 1.00 0.00 H new ATOM 0 HB3 GLU A 14 0.109 -4.335 -2.553 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -0.234 -6.398 -1.631 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -1.031 -5.432 -0.406 1.00 0.00 H new ATOM 203 N CYS A 15 0.381 -1.766 -1.475 1.00 0.00 N ATOM 204 CA CYS A 15 1.238 -0.632 -1.798 1.00 0.00 C ATOM 205 C CYS A 15 2.525 -1.098 -2.475 1.00 0.00 C ATOM 206 O CYS A 15 3.243 -1.947 -1.947 1.00 0.00 O ATOM 207 CB CYS A 15 1.573 0.158 -0.532 1.00 0.00 C ATOM 208 SG CYS A 15 2.588 1.641 -0.828 1.00 0.00 S ATOM 0 H CYS A 15 0.710 -2.333 -0.694 1.00 0.00 H new ATOM 0 HA CYS A 15 0.697 0.014 -2.489 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.644 0.458 -0.047 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.099 -0.496 0.163 1.00 0.00 H new ATOM 0 HG CYS A 15 2.569 2.398 0.229 1.00 0.00 H new ATOM 213 N SER A 16 2.808 -0.536 -3.645 1.00 0.00 N ATOM 214 CA SER A 16 4.006 -0.896 -4.396 1.00 0.00 C ATOM 215 C SER A 16 5.216 -0.114 -3.895 1.00 0.00 C ATOM 216 O SER A 16 6.218 0.019 -4.598 1.00 0.00 O ATOM 217 CB SER A 16 3.796 -0.633 -5.888 1.00 0.00 C ATOM 218 OG SER A 16 4.694 -1.399 -6.672 1.00 0.00 O ATOM 0 H SER A 16 2.225 0.170 -4.094 1.00 0.00 H new ATOM 0 HA SER A 16 4.194 -1.959 -4.245 1.00 0.00 H new ATOM 0 HB2 SER A 16 2.770 -0.877 -6.163 1.00 0.00 H new ATOM 0 HB3 SER A 16 3.939 0.427 -6.097 1.00 0.00 H new ATOM 0 HG SER A 16 5.605 -1.287 -6.329 1.00 0.00 H new ATOM 224 N LYS A 17 5.116 0.402 -2.675 1.00 0.00 N ATOM 225 CA LYS A 17 6.201 1.170 -2.077 1.00 0.00 C ATOM 226 C LYS A 17 6.749 0.466 -0.840 1.00 0.00 C ATOM 227 O LYS A 17 7.955 0.246 -0.721 1.00 0.00 O ATOM 228 CB LYS A 17 5.716 2.573 -1.705 1.00 0.00 C ATOM 229 CG LYS A 17 6.804 3.630 -1.768 1.00 0.00 C ATOM 230 CD LYS A 17 6.963 4.184 -3.174 1.00 0.00 C ATOM 231 CE LYS A 17 7.742 3.229 -4.065 1.00 0.00 C ATOM 232 NZ LYS A 17 8.506 3.951 -5.119 1.00 0.00 N ATOM 0 H LYS A 17 4.293 0.302 -2.080 1.00 0.00 H new ATOM 0 HA LYS A 17 7.002 1.252 -2.812 1.00 0.00 H new ATOM 0 HB2 LYS A 17 4.906 2.858 -2.376 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.302 2.550 -0.697 1.00 0.00 H new ATOM 0 HG2 LYS A 17 6.564 4.442 -1.081 1.00 0.00 H new ATOM 0 HG3 LYS A 17 7.749 3.201 -1.436 1.00 0.00 H new ATOM 0 HD2 LYS A 17 5.980 4.367 -3.607 1.00 0.00 H new ATOM 0 HD3 LYS A 17 7.477 5.144 -3.132 1.00 0.00 H new ATOM 0 HE2 LYS A 17 8.430 2.643 -3.455 1.00 0.00 H new ATOM 0 HE3 LYS A 17 7.053 2.526 -4.533 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 9.023 3.265 -5.705 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 7.848 4.490 -5.717 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 9.182 4.603 -4.673 1.00 0.00 H new ATOM 246 N CYS A 18 5.856 0.113 0.079 1.00 0.00 N ATOM 247 CA CYS A 18 6.249 -0.568 1.306 1.00 0.00 C ATOM 248 C CYS A 18 5.648 -1.969 1.368 1.00 0.00 C ATOM 249 O CYS A 18 5.825 -2.688 2.351 1.00 0.00 O ATOM 250 CB CYS A 18 5.809 0.242 2.527 1.00 0.00 C ATOM 251 SG CYS A 18 4.015 0.555 2.604 1.00 0.00 S ATOM 0 H CYS A 18 4.854 0.288 -0.004 1.00 0.00 H new ATOM 0 HA CYS A 18 7.335 -0.658 1.310 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.114 -0.287 3.430 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.334 1.197 2.525 1.00 0.00 H new ATOM 0 HG CYS A 18 3.591 0.937 1.436 1.00 0.00 H new ATOM 256 N GLN A 19 4.937 -2.349 0.312 1.00 0.00 N ATOM 257 CA GLN A 19 4.309 -3.663 0.246 1.00 0.00 C ATOM 258 C GLN A 19 3.375 -3.880 1.433 1.00 0.00 C ATOM 259 O GLN A 19 3.478 -4.881 2.141 1.00 0.00 O ATOM 260 CB GLN A 19 5.375 -4.760 0.214 1.00 0.00 C ATOM 261 CG GLN A 19 5.878 -5.077 -1.185 1.00 0.00 C ATOM 262 CD GLN A 19 6.643 -6.385 -1.247 1.00 0.00 C ATOM 263 OE1 GLN A 19 6.082 -7.457 -1.019 1.00 0.00 O ATOM 264 NE2 GLN A 19 7.932 -6.303 -1.557 1.00 0.00 N ATOM 0 H GLN A 19 4.781 -1.765 -0.510 1.00 0.00 H new ATOM 0 HA GLN A 19 3.720 -3.711 -0.670 1.00 0.00 H new ATOM 0 HB2 GLN A 19 6.218 -4.454 0.834 1.00 0.00 H new ATOM 0 HB3 GLN A 19 4.965 -5.667 0.658 1.00 0.00 H new ATOM 0 HG2 GLN A 19 5.031 -5.123 -1.870 1.00 0.00 H new ATOM 0 HG3 GLN A 19 6.522 -4.267 -1.528 1.00 0.00 H new ATOM 0 HE21 GLN A 19 8.356 -5.393 -1.738 1.00 0.00 H new ATOM 0 HE22 GLN A 19 8.498 -7.150 -1.614 1.00 0.00 H new ATOM 273 N ALA A 20 2.465 -2.936 1.643 1.00 0.00 N ATOM 274 CA ALA A 20 1.512 -3.024 2.743 1.00 0.00 C ATOM 275 C ALA A 20 0.134 -3.443 2.242 1.00 0.00 C ATOM 276 O ALA A 20 -0.068 -3.649 1.045 1.00 0.00 O ATOM 277 CB ALA A 20 1.428 -1.695 3.477 1.00 0.00 C ATOM 0 H ALA A 20 2.367 -2.101 1.066 1.00 0.00 H new ATOM 0 HA ALA A 20 1.865 -3.787 3.437 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.713 -1.776 4.295 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.409 -1.437 3.876 1.00 0.00 H new ATOM 0 HB3 ALA A 20 1.102 -0.918 2.786 1.00 0.00 H new ATOM 283 N THR A 21 -0.814 -3.568 3.167 1.00 0.00 N ATOM 284 CA THR A 21 -2.173 -3.963 2.819 1.00 0.00 C ATOM 285 C THR A 21 -3.198 -3.055 3.488 1.00 0.00 C ATOM 286 O THR A 21 -2.968 -2.544 4.585 1.00 0.00 O ATOM 287 CB THR A 21 -2.454 -5.422 3.226 1.00 0.00 C ATOM 288 OG1 THR A 21 -2.211 -5.596 4.626 1.00 0.00 O ATOM 289 CG2 THR A 21 -1.583 -6.383 2.431 1.00 0.00 C ATOM 0 H THR A 21 -0.665 -3.401 4.162 1.00 0.00 H new ATOM 0 HA THR A 21 -2.262 -3.871 1.737 1.00 0.00 H new ATOM 0 HB THR A 21 -3.500 -5.641 3.010 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.635 -6.377 4.764 1.00 0.00 H new ATOM 0 HG21 THR A 21 -1.799 -7.407 2.736 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.793 -6.269 1.367 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.532 -6.163 2.619 1.00 0.00 H new ATOM 297 N PHE A 22 -4.330 -2.856 2.822 1.00 0.00 N ATOM 298 CA PHE A 22 -5.391 -2.008 3.352 1.00 0.00 C ATOM 299 C PHE A 22 -6.761 -2.639 3.117 1.00 0.00 C ATOM 300 O PHE A 22 -6.901 -3.565 2.319 1.00 0.00 O ATOM 301 CB PHE A 22 -5.338 -0.623 2.705 1.00 0.00 C ATOM 302 CG PHE A 22 -4.100 0.154 3.053 1.00 0.00 C ATOM 303 CD1 PHE A 22 -4.023 0.863 4.240 1.00 0.00 C ATOM 304 CD2 PHE A 22 -3.014 0.174 2.192 1.00 0.00 C ATOM 305 CE1 PHE A 22 -2.885 1.579 4.562 1.00 0.00 C ATOM 306 CE2 PHE A 22 -1.874 0.888 2.509 1.00 0.00 C ATOM 307 CZ PHE A 22 -1.809 1.591 3.696 1.00 0.00 C ATOM 0 H PHE A 22 -4.536 -3.271 1.913 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.237 -1.906 4.426 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -5.395 -0.734 1.622 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -6.214 -0.053 3.014 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.861 0.857 4.921 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -3.059 -0.375 1.263 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.837 2.129 5.490 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -1.035 0.896 1.829 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.919 2.149 3.947 1.00 0.00 H new ATOM 317 N ASN A 23 -7.768 -2.131 3.820 1.00 0.00 N ATOM 318 CA ASN A 23 -9.127 -2.645 3.689 1.00 0.00 C ATOM 319 C ASN A 23 -9.914 -1.846 2.655 1.00 0.00 C ATOM 320 O ASN A 23 -10.606 -2.414 1.810 1.00 0.00 O ATOM 321 CB ASN A 23 -9.844 -2.599 5.040 1.00 0.00 C ATOM 322 CG ASN A 23 -9.354 -3.674 5.992 1.00 0.00 C ATOM 323 OD1 ASN A 23 -9.863 -4.795 5.994 1.00 0.00 O ATOM 324 ND2 ASN A 23 -8.361 -3.335 6.806 1.00 0.00 N ATOM 0 H ASN A 23 -7.669 -1.365 4.486 1.00 0.00 H new ATOM 0 HA ASN A 23 -9.067 -3.680 3.352 1.00 0.00 H new ATOM 0 HB2 ASN A 23 -9.694 -1.620 5.494 1.00 0.00 H new ATOM 0 HB3 ASN A 23 -10.916 -2.717 4.883 1.00 0.00 H new ATOM 0 HD21 ASN A 23 -7.989 -4.016 7.468 1.00 0.00 H new ATOM 0 HD22 ASN A 23 -7.970 -2.394 6.769 1.00 0.00 H new ATOM 331 N LEU A 24 -9.802 -0.524 2.728 1.00 0.00 N ATOM 332 CA LEU A 24 -10.503 0.355 1.798 1.00 0.00 C ATOM 333 C LEU A 24 -9.538 0.945 0.775 1.00 0.00 C ATOM 334 O LEU A 24 -8.334 0.692 0.824 1.00 0.00 O ATOM 335 CB LEU A 24 -11.206 1.480 2.560 1.00 0.00 C ATOM 336 CG LEU A 24 -12.232 1.042 3.607 1.00 0.00 C ATOM 337 CD1 LEU A 24 -11.546 0.727 4.927 1.00 0.00 C ATOM 338 CD2 LEU A 24 -13.292 2.117 3.797 1.00 0.00 C ATOM 0 H LEU A 24 -9.233 -0.038 3.421 1.00 0.00 H new ATOM 0 HA LEU A 24 -11.249 -0.238 1.268 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -10.447 2.086 3.055 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -11.706 2.124 1.837 1.00 0.00 H new ATOM 0 HG LEU A 24 -12.722 0.136 3.251 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -12.291 0.417 5.660 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -10.826 -0.078 4.780 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -11.029 1.615 5.289 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -14.013 1.788 4.545 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -12.818 3.040 4.131 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -13.805 2.293 2.851 1.00 0.00 H new ATOM 350 N ARG A 25 -10.074 1.735 -0.150 1.00 0.00 N ATOM 351 CA ARG A 25 -9.260 2.362 -1.184 1.00 0.00 C ATOM 352 C ARG A 25 -8.755 3.727 -0.725 1.00 0.00 C ATOM 353 O ARG A 25 -7.562 4.021 -0.811 1.00 0.00 O ATOM 354 CB ARG A 25 -10.066 2.512 -2.476 1.00 0.00 C ATOM 355 CG ARG A 25 -9.296 3.187 -3.599 1.00 0.00 C ATOM 356 CD ARG A 25 -10.120 3.259 -4.875 1.00 0.00 C ATOM 357 NE ARG A 25 -9.297 3.559 -6.043 1.00 0.00 N ATOM 358 CZ ARG A 25 -9.656 3.272 -7.289 1.00 0.00 C ATOM 359 NH1 ARG A 25 -10.818 2.681 -7.528 1.00 0.00 N ATOM 360 NH2 ARG A 25 -8.852 3.577 -8.299 1.00 0.00 N ATOM 0 H ARG A 25 -11.068 1.956 -0.204 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.399 1.720 -1.373 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -10.389 1.526 -2.810 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.967 3.088 -2.267 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -9.010 4.193 -3.292 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -8.374 2.638 -3.791 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -10.634 2.310 -5.028 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -10.889 4.024 -4.767 1.00 0.00 H new ATOM 0 HE ARG A 25 -8.396 4.014 -5.894 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.439 2.445 -6.754 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.091 2.462 -8.486 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -7.957 4.032 -8.119 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -9.129 3.356 -9.256 1.00 0.00 H new ATOM 374 N LYS A 26 -9.670 4.558 -0.239 1.00 0.00 N ATOM 375 CA LYS A 26 -9.319 5.891 0.235 1.00 0.00 C ATOM 376 C LYS A 26 -8.097 5.841 1.145 1.00 0.00 C ATOM 377 O LYS A 26 -7.300 6.780 1.185 1.00 0.00 O ATOM 378 CB LYS A 26 -10.500 6.517 0.981 1.00 0.00 C ATOM 379 CG LYS A 26 -10.867 5.785 2.260 1.00 0.00 C ATOM 380 CD LYS A 26 -11.766 6.630 3.148 1.00 0.00 C ATOM 381 CE LYS A 26 -11.811 6.091 4.570 1.00 0.00 C ATOM 382 NZ LYS A 26 -12.037 7.174 5.566 1.00 0.00 N ATOM 0 H LYS A 26 -10.662 4.331 -0.163 1.00 0.00 H new ATOM 0 HA LYS A 26 -9.078 6.506 -0.632 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -10.260 7.553 1.221 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -11.367 6.536 0.321 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -11.372 4.851 2.014 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -9.959 5.523 2.804 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -11.405 7.659 3.159 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -12.774 6.650 2.733 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -12.606 5.350 4.653 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -10.875 5.580 4.795 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -12.061 6.766 6.523 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -11.265 7.868 5.505 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -12.943 7.645 5.367 1.00 0.00 H new ATOM 396 N HIS A 27 -7.953 4.740 1.875 1.00 0.00 N ATOM 397 CA HIS A 27 -6.826 4.567 2.785 1.00 0.00 C ATOM 398 C HIS A 27 -5.508 4.537 2.016 1.00 0.00 C ATOM 399 O HIS A 27 -4.538 5.192 2.400 1.00 0.00 O ATOM 400 CB HIS A 27 -6.988 3.279 3.592 1.00 0.00 C ATOM 401 CG HIS A 27 -7.861 3.434 4.799 1.00 0.00 C ATOM 402 ND1 HIS A 27 -7.408 3.237 6.086 1.00 0.00 N ATOM 403 CD2 HIS A 27 -9.167 3.772 4.909 1.00 0.00 C ATOM 404 CE1 HIS A 27 -8.398 3.445 6.936 1.00 0.00 C ATOM 405 NE2 HIS A 27 -9.477 3.771 6.247 1.00 0.00 N ATOM 0 H HIS A 27 -8.603 3.954 1.854 1.00 0.00 H new ATOM 0 HA HIS A 27 -6.809 5.415 3.469 1.00 0.00 H new ATOM 0 HB2 HIS A 27 -7.407 2.506 2.947 1.00 0.00 H new ATOM 0 HB3 HIS A 27 -6.004 2.932 3.908 1.00 0.00 H new ATOM 0 HD2 HIS A 27 -9.840 4.000 4.096 1.00 0.00 H new ATOM 0 HE1 HIS A 27 -8.336 3.363 8.011 1.00 0.00 H new ATOM 0 HE2 HIS A 27 -10.391 3.987 6.644 1.00 0.00 H new ATOM 413 N LEU A 28 -5.479 3.772 0.930 1.00 0.00 N ATOM 414 CA LEU A 28 -4.280 3.656 0.108 1.00 0.00 C ATOM 415 C LEU A 28 -3.826 5.025 -0.389 1.00 0.00 C ATOM 416 O LEU A 28 -2.677 5.420 -0.189 1.00 0.00 O ATOM 417 CB LEU A 28 -4.540 2.730 -1.081 1.00 0.00 C ATOM 418 CG LEU A 28 -3.571 2.858 -2.257 1.00 0.00 C ATOM 419 CD1 LEU A 28 -2.190 2.354 -1.868 1.00 0.00 C ATOM 420 CD2 LEU A 28 -4.097 2.099 -3.466 1.00 0.00 C ATOM 0 H LEU A 28 -6.272 3.223 0.599 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.487 3.232 0.724 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.514 1.700 -0.726 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.550 2.916 -1.447 1.00 0.00 H new ATOM 0 HG LEU A 28 -3.489 3.912 -2.522 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.514 2.453 -2.717 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.811 2.941 -1.032 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.254 1.306 -1.576 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.395 2.201 -4.293 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.209 1.045 -3.213 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -5.065 2.507 -3.759 1.00 0.00 H new ATOM 432 N ILE A 29 -4.736 5.745 -1.037 1.00 0.00 N ATOM 433 CA ILE A 29 -4.430 7.071 -1.559 1.00 0.00 C ATOM 434 C ILE A 29 -3.848 7.969 -0.473 1.00 0.00 C ATOM 435 O ILE A 29 -2.829 8.627 -0.679 1.00 0.00 O ATOM 436 CB ILE A 29 -5.682 7.745 -2.151 1.00 0.00 C ATOM 437 CG1 ILE A 29 -6.277 6.879 -3.262 1.00 0.00 C ATOM 438 CG2 ILE A 29 -5.337 9.130 -2.679 1.00 0.00 C ATOM 439 CD1 ILE A 29 -7.770 7.055 -3.432 1.00 0.00 C ATOM 0 H ILE A 29 -5.691 5.432 -1.213 1.00 0.00 H new ATOM 0 HA ILE A 29 -3.692 6.936 -2.349 1.00 0.00 H new ATOM 0 HB ILE A 29 -6.427 7.852 -1.362 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -5.782 7.119 -4.203 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -6.065 5.831 -3.048 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -6.231 9.594 -3.094 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -4.954 9.745 -1.865 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -4.578 9.044 -3.457 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -8.123 6.410 -4.237 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -8.276 6.787 -2.504 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -7.988 8.094 -3.677 1.00 0.00 H new ATOM 451 N GLN A 30 -4.501 7.989 0.684 1.00 0.00 N ATOM 452 CA GLN A 30 -4.047 8.805 1.804 1.00 0.00 C ATOM 453 C GLN A 30 -2.697 8.319 2.320 1.00 0.00 C ATOM 454 O GLN A 30 -1.876 9.111 2.783 1.00 0.00 O ATOM 455 CB GLN A 30 -5.078 8.778 2.933 1.00 0.00 C ATOM 456 CG GLN A 30 -4.893 9.890 3.953 1.00 0.00 C ATOM 457 CD GLN A 30 -5.362 11.237 3.439 1.00 0.00 C ATOM 458 OE1 GLN A 30 -5.978 11.329 2.376 1.00 0.00 O ATOM 459 NE2 GLN A 30 -5.073 12.292 4.192 1.00 0.00 N ATOM 0 H GLN A 30 -5.346 7.449 0.871 1.00 0.00 H new ATOM 0 HA GLN A 30 -3.932 9.830 1.451 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -6.077 8.853 2.503 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -5.022 7.816 3.442 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -5.442 9.640 4.861 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -3.840 9.956 4.226 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.561 12.170 5.066 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -5.363 13.224 3.897 1.00 0.00 H new ATOM 468 N HIS A 31 -2.473 7.011 2.237 1.00 0.00 N ATOM 469 CA HIS A 31 -1.222 6.419 2.695 1.00 0.00 C ATOM 470 C HIS A 31 -0.050 6.896 1.842 1.00 0.00 C ATOM 471 O HIS A 31 0.994 7.283 2.366 1.00 0.00 O ATOM 472 CB HIS A 31 -1.310 4.893 2.654 1.00 0.00 C ATOM 473 CG HIS A 31 0.026 4.217 2.636 1.00 0.00 C ATOM 474 ND1 HIS A 31 0.767 3.983 3.776 1.00 0.00 N ATOM 475 CD2 HIS A 31 0.754 3.721 1.608 1.00 0.00 C ATOM 476 CE1 HIS A 31 1.893 3.374 3.449 1.00 0.00 C ATOM 477 NE2 HIS A 31 1.909 3.203 2.139 1.00 0.00 N ATOM 0 H HIS A 31 -3.142 6.341 1.857 1.00 0.00 H new ATOM 0 HA HIS A 31 -1.053 6.738 3.723 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.872 4.546 3.521 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.872 4.593 1.769 1.00 0.00 H new ATOM 0 HD1 HIS A 31 0.489 4.240 4.723 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.477 3.731 0.564 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.668 3.068 4.136 1.00 0.00 H new ATOM 485 N GLN A 32 -0.231 6.864 0.526 1.00 0.00 N ATOM 486 CA GLN A 32 0.812 7.291 -0.399 1.00 0.00 C ATOM 487 C GLN A 32 1.492 8.562 0.098 1.00 0.00 C ATOM 488 O GLN A 32 2.715 8.692 0.030 1.00 0.00 O ATOM 489 CB GLN A 32 0.223 7.524 -1.792 1.00 0.00 C ATOM 490 CG GLN A 32 -0.397 6.280 -2.406 1.00 0.00 C ATOM 491 CD GLN A 32 -0.476 6.353 -3.919 1.00 0.00 C ATOM 492 OE1 GLN A 32 0.321 7.038 -4.561 1.00 0.00 O ATOM 493 NE2 GLN A 32 -1.440 5.646 -4.496 1.00 0.00 N ATOM 0 H GLN A 32 -1.090 6.547 0.076 1.00 0.00 H new ATOM 0 HA GLN A 32 1.559 6.500 -0.456 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.535 8.305 -1.731 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.008 7.892 -2.452 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.189 5.407 -2.118 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -1.399 6.140 -2.000 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -2.078 5.092 -3.925 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.542 5.656 -5.511 1.00 0.00 H new ATOM 502 N LYS A 33 0.693 9.499 0.597 1.00 0.00 N ATOM 503 CA LYS A 33 1.217 10.761 1.106 1.00 0.00 C ATOM 504 C LYS A 33 2.448 10.527 1.976 1.00 0.00 C ATOM 505 O LYS A 33 3.427 11.270 1.897 1.00 0.00 O ATOM 506 CB LYS A 33 0.142 11.495 1.912 1.00 0.00 C ATOM 507 CG LYS A 33 -0.892 12.196 1.049 1.00 0.00 C ATOM 508 CD LYS A 33 -1.787 11.201 0.330 1.00 0.00 C ATOM 509 CE LYS A 33 -3.046 11.867 -0.204 1.00 0.00 C ATOM 510 NZ LYS A 33 -2.814 12.508 -1.528 1.00 0.00 N ATOM 0 H LYS A 33 -0.321 9.408 0.660 1.00 0.00 H new ATOM 0 HA LYS A 33 1.507 11.376 0.254 1.00 0.00 H new ATOM 0 HB2 LYS A 33 -0.363 10.781 2.562 1.00 0.00 H new ATOM 0 HB3 LYS A 33 0.622 12.230 2.558 1.00 0.00 H new ATOM 0 HG2 LYS A 33 -1.502 12.852 1.671 1.00 0.00 H new ATOM 0 HG3 LYS A 33 -0.388 12.828 0.318 1.00 0.00 H new ATOM 0 HD2 LYS A 33 -1.238 10.746 -0.494 1.00 0.00 H new ATOM 0 HD3 LYS A 33 -2.061 10.397 1.013 1.00 0.00 H new ATOM 0 HE2 LYS A 33 -3.840 11.125 -0.294 1.00 0.00 H new ATOM 0 HE3 LYS A 33 -3.390 12.617 0.508 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 -3.695 12.951 -1.858 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 -2.074 13.234 -1.438 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 -2.510 11.788 -2.214 1.00 0.00 H new ATOM 524 N THR A 34 2.393 9.489 2.804 1.00 0.00 N ATOM 525 CA THR A 34 3.504 9.157 3.688 1.00 0.00 C ATOM 526 C THR A 34 4.806 9.021 2.907 1.00 0.00 C ATOM 527 O THR A 34 5.875 9.390 3.394 1.00 0.00 O ATOM 528 CB THR A 34 3.239 7.848 4.456 1.00 0.00 C ATOM 529 OG1 THR A 34 3.119 6.757 3.537 1.00 0.00 O ATOM 530 CG2 THR A 34 1.972 7.957 5.290 1.00 0.00 C ATOM 0 H THR A 34 1.591 8.863 2.881 1.00 0.00 H new ATOM 0 HA THR A 34 3.596 9.976 4.402 1.00 0.00 H new ATOM 0 HB THR A 34 4.081 7.668 5.125 1.00 0.00 H new ATOM 0 HG1 THR A 34 2.209 6.734 3.174 1.00 0.00 H new ATOM 0 HG21 THR A 34 1.806 7.021 5.823 1.00 0.00 H new ATOM 0 HG22 THR A 34 2.078 8.770 6.008 1.00 0.00 H new ATOM 0 HG23 THR A 34 1.123 8.159 4.637 1.00 0.00 H new ATOM 538 N HIS A 35 4.710 8.489 1.693 1.00 0.00 N ATOM 539 CA HIS A 35 5.881 8.305 0.844 1.00 0.00 C ATOM 540 C HIS A 35 6.207 9.586 0.083 1.00 0.00 C ATOM 541 O HIS A 35 6.894 9.556 -0.938 1.00 0.00 O ATOM 542 CB HIS A 35 5.648 7.159 -0.141 1.00 0.00 C ATOM 543 CG HIS A 35 5.429 5.834 0.523 1.00 0.00 C ATOM 544 ND1 HIS A 35 6.308 5.296 1.439 1.00 0.00 N ATOM 545 CD2 HIS A 35 4.422 4.938 0.400 1.00 0.00 C ATOM 546 CE1 HIS A 35 5.852 4.127 1.850 1.00 0.00 C ATOM 547 NE2 HIS A 35 4.708 3.886 1.235 1.00 0.00 N ATOM 0 H HIS A 35 3.833 8.178 1.275 1.00 0.00 H new ATOM 0 HA HIS A 35 6.728 8.058 1.484 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.782 7.393 -0.760 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.506 7.084 -0.809 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.555 5.033 -0.237 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.333 3.478 2.567 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.131 3.054 1.360 1.00 0.00 H new