USER MOD reduce.3.24.130724 H: found=0, std=0, add=213, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 209 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 90:sc= 0.274 USER MOD Set 1.2: A 18 CYS SG : rot -40:sc= -0.425 USER MOD Set 1.3: A 31 HIS : no HD1:sc= 0.212 K(o=-4.5,f=-8) USER MOD Set 1.4: A 35 HIS : no HE2:sc= -4.59 K(o=-4.5,f=-5.8!) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 160:sc= -0.0455 (180deg=-0.344) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 32 GLN :FLIP amide:sc= -0.277 F(o=-0.82,f=-0.28) USER MOD Single : A 36 THR OG1 : rot -11:sc= 0.181 USER MOD ----------------------------------------------------------------- ATOM 121 N PRO A 12 -9.057 -5.867 -7.221 1.00 0.00 N ATOM 122 CA PRO A 12 -9.277 -5.414 -8.598 1.00 0.00 C ATOM 123 C PRO A 12 -8.170 -4.485 -9.086 1.00 0.00 C ATOM 124 O PRO A 12 -7.644 -4.655 -10.186 1.00 0.00 O ATOM 125 CB PRO A 12 -10.607 -4.662 -8.516 1.00 0.00 C ATOM 126 CG PRO A 12 -10.703 -4.214 -7.098 1.00 0.00 C ATOM 127 CD PRO A 12 -10.027 -5.280 -6.281 1.00 0.00 C ATOM 0 HA PRO A 12 -9.284 -6.245 -9.304 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -10.625 -3.814 -9.201 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -11.444 -5.307 -8.785 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.216 -3.249 -6.960 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -11.743 -4.092 -6.797 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -9.534 -4.862 -5.404 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -10.739 -6.023 -5.922 1.00 0.00 H new ATOM 135 N TYR A 13 -7.820 -3.504 -8.261 1.00 0.00 N ATOM 136 CA TYR A 13 -6.777 -2.548 -8.610 1.00 0.00 C ATOM 137 C TYR A 13 -5.466 -2.891 -7.907 1.00 0.00 C ATOM 138 O TYR A 13 -5.462 -3.354 -6.766 1.00 0.00 O ATOM 139 CB TYR A 13 -7.211 -1.129 -8.239 1.00 0.00 C ATOM 140 CG TYR A 13 -8.602 -0.777 -8.717 1.00 0.00 C ATOM 141 CD1 TYR A 13 -8.827 -0.383 -10.030 1.00 0.00 C ATOM 142 CD2 TYR A 13 -9.690 -0.839 -7.855 1.00 0.00 C ATOM 143 CE1 TYR A 13 -10.096 -0.060 -10.470 1.00 0.00 C ATOM 144 CE2 TYR A 13 -10.963 -0.519 -8.288 1.00 0.00 C ATOM 145 CZ TYR A 13 -11.160 -0.130 -9.596 1.00 0.00 C ATOM 146 OH TYR A 13 -12.426 0.191 -10.030 1.00 0.00 O ATOM 0 H TYR A 13 -8.244 -3.351 -7.346 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.616 -2.602 -9.687 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -7.169 -1.017 -7.156 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -6.500 -0.419 -8.661 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.996 -0.328 -10.718 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -9.538 -1.142 -6.830 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -10.254 0.246 -11.494 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -11.798 -0.573 -7.606 1.00 0.00 H new ATOM 0 HH TYR A 13 -13.061 0.088 -9.291 1.00 0.00 H new ATOM 156 N LYS A 14 -4.355 -2.659 -8.597 1.00 0.00 N ATOM 157 CA LYS A 14 -3.036 -2.940 -8.041 1.00 0.00 C ATOM 158 C LYS A 14 -2.001 -1.953 -8.571 1.00 0.00 C ATOM 159 O LYS A 14 -2.076 -1.516 -9.720 1.00 0.00 O ATOM 160 CB LYS A 14 -2.612 -4.371 -8.379 1.00 0.00 C ATOM 161 CG LYS A 14 -3.615 -5.423 -7.938 1.00 0.00 C ATOM 162 CD LYS A 14 -4.697 -5.635 -8.984 1.00 0.00 C ATOM 163 CE LYS A 14 -4.224 -6.559 -10.096 1.00 0.00 C ATOM 164 NZ LYS A 14 -4.032 -7.955 -9.613 1.00 0.00 N ATOM 0 H LYS A 14 -4.341 -2.277 -9.543 1.00 0.00 H new ATOM 0 HA LYS A 14 -3.095 -2.831 -6.958 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.463 -4.452 -9.456 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -1.651 -4.577 -7.908 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -3.098 -6.364 -7.752 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -4.072 -5.119 -6.996 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -5.584 -6.057 -8.511 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -4.988 -4.674 -9.407 1.00 0.00 H new ATOM 0 HE2 LYS A 14 -4.951 -6.552 -10.908 1.00 0.00 H new ATOM 0 HE3 LYS A 14 -3.286 -6.184 -10.505 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 -4.045 -8.607 -10.423 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -3.118 -8.030 -9.122 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -4.799 -8.204 -8.956 1.00 0.00 H new ATOM 178 N CYS A 15 -1.034 -1.607 -7.727 1.00 0.00 N ATOM 179 CA CYS A 15 0.018 -0.673 -8.110 1.00 0.00 C ATOM 180 C CYS A 15 0.947 -1.296 -9.148 1.00 0.00 C ATOM 181 O CYS A 15 1.006 -2.517 -9.291 1.00 0.00 O ATOM 182 CB CYS A 15 0.821 -0.246 -6.881 1.00 0.00 C ATOM 183 SG CYS A 15 1.943 1.159 -7.177 1.00 0.00 S ATOM 0 H CYS A 15 -0.957 -1.960 -6.773 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.453 0.206 -8.551 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.129 0.018 -6.082 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.405 -1.096 -6.529 1.00 0.00 H new ATOM 0 HG CYS A 15 1.317 2.273 -6.937 1.00 0.00 H new ATOM 188 N VAL A 16 1.673 -0.448 -9.869 1.00 0.00 N ATOM 189 CA VAL A 16 2.601 -0.914 -10.893 1.00 0.00 C ATOM 190 C VAL A 16 4.045 -0.803 -10.417 1.00 0.00 C ATOM 191 O VAL A 16 4.938 -1.455 -10.956 1.00 0.00 O ATOM 192 CB VAL A 16 2.441 -0.116 -12.201 1.00 0.00 C ATOM 193 CG1 VAL A 16 2.783 1.349 -11.978 1.00 0.00 C ATOM 194 CG2 VAL A 16 3.308 -0.714 -13.298 1.00 0.00 C ATOM 0 H VAL A 16 1.637 0.566 -9.763 1.00 0.00 H new ATOM 0 HA VAL A 16 2.363 -1.961 -11.083 1.00 0.00 H new ATOM 0 HB VAL A 16 1.400 -0.176 -12.519 1.00 0.00 H new ATOM 0 HG11 VAL A 16 2.664 1.897 -12.913 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.116 1.768 -11.225 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.815 1.434 -11.636 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.183 -0.138 -14.215 1.00 0.00 H new ATOM 0 HG22 VAL A 16 4.354 -0.686 -12.991 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.010 -1.747 -13.475 1.00 0.00 H new ATOM 204 N GLU A 17 4.266 0.026 -9.402 1.00 0.00 N ATOM 205 CA GLU A 17 5.603 0.222 -8.853 1.00 0.00 C ATOM 206 C GLU A 17 5.979 -0.923 -7.916 1.00 0.00 C ATOM 207 O GLU A 17 7.067 -1.491 -8.018 1.00 0.00 O ATOM 208 CB GLU A 17 5.681 1.554 -8.105 1.00 0.00 C ATOM 209 CG GLU A 17 5.477 2.767 -8.998 1.00 0.00 C ATOM 210 CD GLU A 17 6.560 2.903 -10.052 1.00 0.00 C ATOM 211 OE1 GLU A 17 7.753 2.836 -9.690 1.00 0.00 O ATOM 212 OE2 GLU A 17 6.213 3.078 -11.239 1.00 0.00 O ATOM 0 H GLU A 17 3.537 0.573 -8.943 1.00 0.00 H new ATOM 0 HA GLU A 17 6.310 0.238 -9.682 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.928 1.563 -7.317 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.653 1.631 -7.618 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.506 2.694 -9.487 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.458 3.667 -8.384 1.00 0.00 H new ATOM 219 N CYS A 18 5.072 -1.255 -7.004 1.00 0.00 N ATOM 220 CA CYS A 18 5.307 -2.330 -6.048 1.00 0.00 C ATOM 221 C CYS A 18 4.404 -3.525 -6.340 1.00 0.00 C ATOM 222 O CYS A 18 4.836 -4.675 -6.266 1.00 0.00 O ATOM 223 CB CYS A 18 5.068 -1.833 -4.620 1.00 0.00 C ATOM 224 SG CYS A 18 3.411 -1.128 -4.347 1.00 0.00 S ATOM 0 H CYS A 18 4.167 -0.795 -6.907 1.00 0.00 H new ATOM 0 HA CYS A 18 6.345 -2.649 -6.146 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.217 -2.662 -3.928 1.00 0.00 H new ATOM 0 HB3 CYS A 18 5.817 -1.078 -4.379 1.00 0.00 H new ATOM 0 HG CYS A 18 3.066 -0.417 -5.379 1.00 0.00 H new ATOM 229 N GLY A 19 3.148 -3.243 -6.672 1.00 0.00 N ATOM 230 CA GLY A 19 2.204 -4.304 -6.970 1.00 0.00 C ATOM 231 C GLY A 19 1.174 -4.489 -5.873 1.00 0.00 C ATOM 232 O GLY A 19 0.614 -5.574 -5.713 1.00 0.00 O ATOM 0 H GLY A 19 2.767 -2.299 -6.740 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.695 -4.081 -7.908 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.746 -5.238 -7.116 1.00 0.00 H new ATOM 236 N LYS A 20 0.923 -3.428 -5.114 1.00 0.00 N ATOM 237 CA LYS A 20 -0.046 -3.477 -4.026 1.00 0.00 C ATOM 238 C LYS A 20 -1.444 -3.780 -4.556 1.00 0.00 C ATOM 239 O LYS A 20 -1.634 -3.981 -5.754 1.00 0.00 O ATOM 240 CB LYS A 20 -0.054 -2.150 -3.263 1.00 0.00 C ATOM 241 CG LYS A 20 0.933 -2.105 -2.110 1.00 0.00 C ATOM 242 CD LYS A 20 0.464 -2.955 -0.941 1.00 0.00 C ATOM 243 CE LYS A 20 1.625 -3.363 -0.047 1.00 0.00 C ATOM 244 NZ LYS A 20 1.177 -3.666 1.340 1.00 0.00 N ATOM 0 H LYS A 20 1.378 -2.523 -5.233 1.00 0.00 H new ATOM 0 HA LYS A 20 0.247 -4.278 -3.347 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.173 -1.340 -3.957 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -1.058 -1.968 -2.878 1.00 0.00 H new ATOM 0 HG2 LYS A 20 1.907 -2.457 -2.450 1.00 0.00 H new ATOM 0 HG3 LYS A 20 1.064 -1.074 -1.782 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -0.269 -2.399 -0.356 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -0.038 -3.847 -1.316 1.00 0.00 H new ATOM 0 HE2 LYS A 20 2.118 -4.239 -0.469 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.364 -2.562 -0.023 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.997 -3.940 1.918 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.729 -2.823 1.752 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 0.491 -4.447 1.320 1.00 0.00 H new ATOM 258 N GLY A 21 -2.420 -3.809 -3.653 1.00 0.00 N ATOM 259 CA GLY A 21 -3.788 -4.087 -4.050 1.00 0.00 C ATOM 260 C GLY A 21 -4.797 -3.282 -3.255 1.00 0.00 C ATOM 261 O GLY A 21 -4.835 -3.361 -2.027 1.00 0.00 O ATOM 0 H GLY A 21 -2.288 -3.645 -2.655 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -3.907 -3.867 -5.111 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -3.992 -5.150 -3.920 1.00 0.00 H new ATOM 265 N TYR A 22 -5.615 -2.504 -3.955 1.00 0.00 N ATOM 266 CA TYR A 22 -6.626 -1.678 -3.307 1.00 0.00 C ATOM 267 C TYR A 22 -7.987 -1.860 -3.972 1.00 0.00 C ATOM 268 O TYR A 22 -8.142 -1.629 -5.171 1.00 0.00 O ATOM 269 CB TYR A 22 -6.217 -0.205 -3.352 1.00 0.00 C ATOM 270 CG TYR A 22 -5.000 0.112 -2.512 1.00 0.00 C ATOM 271 CD1 TYR A 22 -3.719 -0.151 -2.983 1.00 0.00 C ATOM 272 CD2 TYR A 22 -5.131 0.675 -1.249 1.00 0.00 C ATOM 273 CE1 TYR A 22 -2.605 0.136 -2.218 1.00 0.00 C ATOM 274 CE2 TYR A 22 -4.022 0.967 -0.478 1.00 0.00 C ATOM 275 CZ TYR A 22 -2.761 0.695 -0.967 1.00 0.00 C ATOM 276 OH TYR A 22 -1.654 0.983 -0.203 1.00 0.00 O ATOM 0 H TYR A 22 -5.597 -2.428 -4.972 1.00 0.00 H new ATOM 0 HA TYR A 22 -6.705 -1.995 -2.267 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -6.018 0.077 -4.386 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -7.053 0.406 -3.011 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -3.592 -0.587 -3.963 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -6.117 0.888 -0.863 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -1.617 -0.076 -2.598 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -4.142 1.406 0.502 1.00 0.00 H new ATOM 0 HH TYR A 22 -1.938 1.373 0.650 1.00 0.00 H new ATOM 286 N LYS A 23 -8.972 -2.275 -3.183 1.00 0.00 N ATOM 287 CA LYS A 23 -10.322 -2.488 -3.692 1.00 0.00 C ATOM 288 C LYS A 23 -10.885 -1.204 -4.292 1.00 0.00 C ATOM 289 O LYS A 23 -11.667 -1.243 -5.243 1.00 0.00 O ATOM 290 CB LYS A 23 -11.239 -2.984 -2.572 1.00 0.00 C ATOM 291 CG LYS A 23 -12.380 -3.859 -3.063 1.00 0.00 C ATOM 292 CD LYS A 23 -13.573 -3.025 -3.500 1.00 0.00 C ATOM 293 CE LYS A 23 -14.484 -2.698 -2.327 1.00 0.00 C ATOM 294 NZ LYS A 23 -15.546 -1.724 -2.704 1.00 0.00 N ATOM 0 H LYS A 23 -8.861 -2.471 -2.188 1.00 0.00 H new ATOM 0 HA LYS A 23 -10.273 -3.244 -4.475 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -10.646 -3.546 -1.850 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -11.652 -2.124 -2.045 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -12.037 -4.471 -3.897 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -12.683 -4.542 -2.270 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -13.223 -2.100 -3.959 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -14.137 -3.565 -4.260 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -14.946 -3.614 -1.959 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -13.890 -2.290 -1.509 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -16.146 -1.527 -1.877 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -15.106 -0.840 -3.031 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -16.129 -2.124 -3.467 1.00 0.00 H new ATOM 308 N ARG A 24 -10.483 -0.068 -3.733 1.00 0.00 N ATOM 309 CA ARG A 24 -10.947 1.228 -4.213 1.00 0.00 C ATOM 310 C ARG A 24 -9.854 1.938 -5.007 1.00 0.00 C ATOM 311 O ARG A 24 -8.918 2.493 -4.432 1.00 0.00 O ATOM 312 CB ARG A 24 -11.390 2.103 -3.039 1.00 0.00 C ATOM 313 CG ARG A 24 -11.602 3.561 -3.412 1.00 0.00 C ATOM 314 CD ARG A 24 -13.000 3.797 -3.963 1.00 0.00 C ATOM 315 NE ARG A 24 -13.318 5.220 -4.056 1.00 0.00 N ATOM 316 CZ ARG A 24 -14.433 5.689 -4.605 1.00 0.00 C ATOM 317 NH1 ARG A 24 -15.332 4.852 -5.107 1.00 0.00 N ATOM 318 NH2 ARG A 24 -14.652 6.997 -4.652 1.00 0.00 N ATOM 0 H ARG A 24 -9.836 -0.019 -2.946 1.00 0.00 H new ATOM 0 HA ARG A 24 -11.799 1.059 -4.872 1.00 0.00 H new ATOM 0 HB2 ARG A 24 -12.317 1.703 -2.629 1.00 0.00 H new ATOM 0 HB3 ARG A 24 -10.641 2.044 -2.250 1.00 0.00 H new ATOM 0 HG2 ARG A 24 -11.445 4.189 -2.535 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -10.862 3.859 -4.155 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -13.082 3.342 -4.950 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -13.731 3.303 -3.322 1.00 0.00 H new ATOM 0 HE ARG A 24 -12.647 5.890 -3.679 1.00 0.00 H new ATOM 0 HH11 ARG A 24 -15.168 3.846 -5.072 1.00 0.00 H new ATOM 0 HH12 ARG A 24 -16.187 5.215 -5.528 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -13.964 7.644 -4.266 1.00 0.00 H new ATOM 0 HH22 ARG A 24 -15.509 7.356 -5.074 1.00 0.00 H new ATOM 332 N ARG A 25 -9.979 1.914 -6.329 1.00 0.00 N ATOM 333 CA ARG A 25 -9.001 2.553 -7.201 1.00 0.00 C ATOM 334 C ARG A 25 -8.528 3.877 -6.609 1.00 0.00 C ATOM 335 O ARG A 25 -7.344 4.211 -6.675 1.00 0.00 O ATOM 336 CB ARG A 25 -9.600 2.788 -8.589 1.00 0.00 C ATOM 337 CG ARG A 25 -8.625 3.407 -9.577 1.00 0.00 C ATOM 338 CD ARG A 25 -9.227 3.502 -10.970 1.00 0.00 C ATOM 339 NE ARG A 25 -10.145 4.631 -11.093 1.00 0.00 N ATOM 340 CZ ARG A 25 -11.082 4.718 -12.031 1.00 0.00 C ATOM 341 NH1 ARG A 25 -11.225 3.746 -12.921 1.00 0.00 N ATOM 342 NH2 ARG A 25 -11.879 5.778 -12.078 1.00 0.00 N ATOM 0 H ARG A 25 -10.748 1.459 -6.820 1.00 0.00 H new ATOM 0 HA ARG A 25 -8.142 1.887 -7.291 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.954 1.838 -8.988 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -10.470 3.438 -8.495 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -8.340 4.402 -9.234 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.714 2.810 -9.613 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.428 3.603 -11.704 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.756 2.577 -11.200 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.062 5.395 -10.422 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -10.615 2.929 -12.887 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -11.945 3.815 -13.640 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.773 6.527 -11.394 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.598 5.844 -12.798 1.00 0.00 H new ATOM 356 N LEU A 26 -9.460 4.627 -6.031 1.00 0.00 N ATOM 357 CA LEU A 26 -9.138 5.915 -5.427 1.00 0.00 C ATOM 358 C LEU A 26 -8.054 5.764 -4.365 1.00 0.00 C ATOM 359 O LEU A 26 -7.122 6.566 -4.297 1.00 0.00 O ATOM 360 CB LEU A 26 -10.391 6.537 -4.807 1.00 0.00 C ATOM 361 CG LEU A 26 -10.293 8.017 -4.435 1.00 0.00 C ATOM 362 CD1 LEU A 26 -9.335 8.212 -3.271 1.00 0.00 C ATOM 363 CD2 LEU A 26 -9.850 8.840 -5.636 1.00 0.00 C ATOM 0 H LEU A 26 -10.444 4.366 -5.968 1.00 0.00 H new ATOM 0 HA LEU A 26 -8.763 6.572 -6.212 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -11.218 6.413 -5.506 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -10.646 5.974 -3.909 1.00 0.00 H new ATOM 0 HG LEU A 26 -11.281 8.361 -4.128 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -9.278 9.271 -3.020 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -9.694 7.653 -2.407 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -8.345 7.851 -3.550 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -9.786 9.891 -5.353 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -8.873 8.494 -5.973 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -10.574 8.725 -6.443 1.00 0.00 H new ATOM 375 N ASP A 27 -8.180 4.730 -3.541 1.00 0.00 N ATOM 376 CA ASP A 27 -7.209 4.471 -2.485 1.00 0.00 C ATOM 377 C ASP A 27 -5.808 4.298 -3.065 1.00 0.00 C ATOM 378 O ASP A 27 -4.844 4.883 -2.570 1.00 0.00 O ATOM 379 CB ASP A 27 -7.604 3.223 -1.694 1.00 0.00 C ATOM 380 CG ASP A 27 -8.604 3.526 -0.595 1.00 0.00 C ATOM 381 OD1 ASP A 27 -9.385 4.487 -0.753 1.00 0.00 O ATOM 382 OD2 ASP A 27 -8.604 2.803 0.424 1.00 0.00 O ATOM 0 H ASP A 27 -8.945 4.057 -3.584 1.00 0.00 H new ATOM 0 HA ASP A 27 -7.202 5.330 -1.814 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -8.029 2.485 -2.374 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -6.711 2.776 -1.256 1.00 0.00 H new ATOM 387 N LEU A 28 -5.704 3.491 -4.115 1.00 0.00 N ATOM 388 CA LEU A 28 -4.421 3.239 -4.762 1.00 0.00 C ATOM 389 C LEU A 28 -3.868 4.516 -5.388 1.00 0.00 C ATOM 390 O LEU A 28 -2.700 4.857 -5.198 1.00 0.00 O ATOM 391 CB LEU A 28 -4.571 2.156 -5.832 1.00 0.00 C ATOM 392 CG LEU A 28 -3.427 2.047 -6.841 1.00 0.00 C ATOM 393 CD1 LEU A 28 -2.374 1.066 -6.350 1.00 0.00 C ATOM 394 CD2 LEU A 28 -3.957 1.626 -8.204 1.00 0.00 C ATOM 0 H LEU A 28 -6.492 3.000 -4.537 1.00 0.00 H new ATOM 0 HA LEU A 28 -3.719 2.895 -4.002 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.682 1.193 -5.333 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -5.496 2.340 -6.379 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.961 3.027 -6.941 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -1.568 1.001 -7.081 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.973 1.410 -5.397 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.825 0.082 -6.220 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -3.129 1.553 -8.910 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -4.448 0.657 -8.120 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.674 2.366 -8.560 1.00 0.00 H new ATOM 406 N ASP A 29 -4.714 5.218 -6.133 1.00 0.00 N ATOM 407 CA ASP A 29 -4.311 6.459 -6.785 1.00 0.00 C ATOM 408 C ASP A 29 -3.522 7.344 -5.826 1.00 0.00 C ATOM 409 O ASP A 29 -2.596 8.047 -6.233 1.00 0.00 O ATOM 410 CB ASP A 29 -5.539 7.211 -7.300 1.00 0.00 C ATOM 411 CG ASP A 29 -5.234 8.044 -8.529 1.00 0.00 C ATOM 412 OD1 ASP A 29 -4.069 8.466 -8.686 1.00 0.00 O ATOM 413 OD2 ASP A 29 -6.160 8.273 -9.335 1.00 0.00 O ATOM 0 H ASP A 29 -5.684 4.949 -6.301 1.00 0.00 H new ATOM 0 HA ASP A 29 -3.669 6.206 -7.629 1.00 0.00 H new ATOM 0 HB2 ASP A 29 -6.327 6.496 -7.536 1.00 0.00 H new ATOM 0 HB3 ASP A 29 -5.922 7.859 -6.511 1.00 0.00 H new ATOM 418 N PHE A 30 -3.894 7.306 -4.551 1.00 0.00 N ATOM 419 CA PHE A 30 -3.223 8.107 -3.534 1.00 0.00 C ATOM 420 C PHE A 30 -1.921 7.445 -3.093 1.00 0.00 C ATOM 421 O PHE A 30 -0.990 8.116 -2.646 1.00 0.00 O ATOM 422 CB PHE A 30 -4.140 8.310 -2.326 1.00 0.00 C ATOM 423 CG PHE A 30 -3.828 9.550 -1.538 1.00 0.00 C ATOM 424 CD1 PHE A 30 -2.677 9.628 -0.770 1.00 0.00 C ATOM 425 CD2 PHE A 30 -4.686 10.638 -1.565 1.00 0.00 C ATOM 426 CE1 PHE A 30 -2.388 10.768 -0.044 1.00 0.00 C ATOM 427 CE2 PHE A 30 -4.401 11.780 -0.842 1.00 0.00 C ATOM 428 CZ PHE A 30 -3.251 11.845 -0.080 1.00 0.00 C ATOM 0 H PHE A 30 -4.657 6.729 -4.197 1.00 0.00 H new ATOM 0 HA PHE A 30 -2.988 9.078 -3.969 1.00 0.00 H new ATOM 0 HB2 PHE A 30 -5.174 8.357 -2.669 1.00 0.00 H new ATOM 0 HB3 PHE A 30 -4.061 7.443 -1.670 1.00 0.00 H new ATOM 0 HD1 PHE A 30 -1.998 8.789 -0.738 1.00 0.00 H new ATOM 0 HD2 PHE A 30 -5.588 10.592 -2.158 1.00 0.00 H new ATOM 0 HE1 PHE A 30 -1.488 10.816 0.551 1.00 0.00 H new ATOM 0 HE2 PHE A 30 -5.077 12.622 -0.873 1.00 0.00 H new ATOM 0 HZ PHE A 30 -3.027 12.737 0.487 1.00 0.00 H new ATOM 438 N HIS A 31 -1.863 6.123 -3.221 1.00 0.00 N ATOM 439 CA HIS A 31 -0.675 5.369 -2.836 1.00 0.00 C ATOM 440 C HIS A 31 0.474 5.634 -3.803 1.00 0.00 C ATOM 441 O HIS A 31 1.606 5.877 -3.385 1.00 0.00 O ATOM 442 CB HIS A 31 -0.987 3.872 -2.794 1.00 0.00 C ATOM 443 CG HIS A 31 0.204 3.005 -3.061 1.00 0.00 C ATOM 444 ND1 HIS A 31 1.087 2.615 -2.076 1.00 0.00 N ATOM 445 CD2 HIS A 31 0.655 2.450 -4.210 1.00 0.00 C ATOM 446 CE1 HIS A 31 2.030 1.859 -2.608 1.00 0.00 C ATOM 447 NE2 HIS A 31 1.791 1.743 -3.902 1.00 0.00 N ATOM 0 H HIS A 31 -2.624 5.552 -3.588 1.00 0.00 H new ATOM 0 HA HIS A 31 -0.373 5.698 -1.842 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -1.396 3.622 -1.815 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -1.760 3.650 -3.529 1.00 0.00 H new ATOM 0 HD2 HIS A 31 0.205 2.545 -5.187 1.00 0.00 H new ATOM 0 HE1 HIS A 31 2.856 1.412 -2.076 1.00 0.00 H new ATOM 0 HE2 HIS A 31 2.358 1.214 -4.565 1.00 0.00 H new ATOM 455 N GLN A 32 0.175 5.584 -5.097 1.00 0.00 N ATOM 456 CA GLN A 32 1.185 5.818 -6.123 1.00 0.00 C ATOM 457 C GLN A 32 1.994 7.073 -5.815 1.00 0.00 C ATOM 458 O GLN A 32 3.114 7.236 -6.299 1.00 0.00 O ATOM 459 CB GLN A 32 0.525 5.946 -7.498 1.00 0.00 C ATOM 460 CG GLN A 32 0.040 4.622 -8.066 1.00 0.00 C ATOM 461 CD GLN A 32 -0.999 4.800 -9.155 1.00 0.00 C ATOM 462 OE1 GLN A 32 -1.908 3.839 -9.270 1.00 0.00 O flip ATOM 463 NE2 GLN A 32 -0.984 5.790 -9.887 1.00 0.00 N flip ATOM 0 H GLN A 32 -0.757 5.384 -5.460 1.00 0.00 H new ATOM 0 HA GLN A 32 1.863 4.965 -6.131 1.00 0.00 H new ATOM 0 HB2 GLN A 32 -0.320 6.631 -7.424 1.00 0.00 H new ATOM 0 HB3 GLN A 32 1.237 6.391 -8.193 1.00 0.00 H new ATOM 0 HG2 GLN A 32 0.890 4.070 -8.467 1.00 0.00 H new ATOM 0 HG3 GLN A 32 -0.382 4.019 -7.262 1.00 0.00 H new ATOM 0 HE21 GLN A 32 -0.267 6.505 -9.764 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -1.689 5.895 -10.617 1.00 0.00 H new ATOM 472 N ARG A 33 1.419 7.958 -5.008 1.00 0.00 N ATOM 473 CA ARG A 33 2.086 9.200 -4.637 1.00 0.00 C ATOM 474 C ARG A 33 3.431 8.918 -3.973 1.00 0.00 C ATOM 475 O ARG A 33 4.410 9.627 -4.204 1.00 0.00 O ATOM 476 CB ARG A 33 1.201 10.018 -3.694 1.00 0.00 C ATOM 477 CG ARG A 33 -0.087 10.505 -4.336 1.00 0.00 C ATOM 478 CD ARG A 33 -0.696 11.660 -3.558 1.00 0.00 C ATOM 479 NE ARG A 33 -2.028 12.007 -4.045 1.00 0.00 N ATOM 480 CZ ARG A 33 -2.699 13.083 -3.649 1.00 0.00 C ATOM 481 NH1 ARG A 33 -2.164 13.912 -2.763 1.00 0.00 N ATOM 482 NH2 ARG A 33 -3.907 13.331 -4.138 1.00 0.00 N ATOM 0 H ARG A 33 0.493 7.838 -4.598 1.00 0.00 H new ATOM 0 HA ARG A 33 2.263 9.774 -5.547 1.00 0.00 H new ATOM 0 HB2 ARG A 33 0.956 9.411 -2.822 1.00 0.00 H new ATOM 0 HB3 ARG A 33 1.766 10.878 -3.335 1.00 0.00 H new ATOM 0 HG2 ARG A 33 0.112 10.820 -5.360 1.00 0.00 H new ATOM 0 HG3 ARG A 33 -0.802 9.684 -4.389 1.00 0.00 H new ATOM 0 HD2 ARG A 33 -0.754 11.395 -2.502 1.00 0.00 H new ATOM 0 HD3 ARG A 33 -0.045 12.531 -3.633 1.00 0.00 H new ATOM 0 HE ARG A 33 -2.468 11.389 -4.727 1.00 0.00 H new ATOM 0 HH11 ARG A 33 -1.236 13.724 -2.384 1.00 0.00 H new ATOM 0 HH12 ARG A 33 -2.681 14.738 -2.460 1.00 0.00 H new ATOM 0 HH21 ARG A 33 -4.322 12.695 -4.819 1.00 0.00 H new ATOM 0 HH22 ARG A 33 -4.421 14.158 -3.833 1.00 0.00 H new ATOM 496 N VAL A 34 3.470 7.878 -3.146 1.00 0.00 N ATOM 497 CA VAL A 34 4.694 7.501 -2.449 1.00 0.00 C ATOM 498 C VAL A 34 5.790 7.112 -3.435 1.00 0.00 C ATOM 499 O VAL A 34 6.972 7.096 -3.090 1.00 0.00 O ATOM 500 CB VAL A 34 4.450 6.328 -1.481 1.00 0.00 C ATOM 501 CG1 VAL A 34 3.501 6.744 -0.367 1.00 0.00 C ATOM 502 CG2 VAL A 34 3.907 5.122 -2.232 1.00 0.00 C ATOM 0 H VAL A 34 2.668 7.282 -2.942 1.00 0.00 H new ATOM 0 HA VAL A 34 5.015 8.373 -1.878 1.00 0.00 H new ATOM 0 HB VAL A 34 5.402 6.048 -1.030 1.00 0.00 H new ATOM 0 HG11 VAL A 34 3.340 5.903 0.307 1.00 0.00 H new ATOM 0 HG12 VAL A 34 3.934 7.576 0.188 1.00 0.00 H new ATOM 0 HG13 VAL A 34 2.548 7.052 -0.797 1.00 0.00 H new ATOM 0 HG21 VAL A 34 3.740 4.303 -1.533 1.00 0.00 H new ATOM 0 HG22 VAL A 34 2.965 5.386 -2.712 1.00 0.00 H new ATOM 0 HG23 VAL A 34 4.626 4.811 -2.990 1.00 0.00 H new ATOM 512 N HIS A 35 5.390 6.800 -4.663 1.00 0.00 N ATOM 513 CA HIS A 35 6.339 6.412 -5.701 1.00 0.00 C ATOM 514 C HIS A 35 6.774 7.623 -6.520 1.00 0.00 C ATOM 515 O HIS A 35 7.938 7.740 -6.907 1.00 0.00 O ATOM 516 CB HIS A 35 5.721 5.356 -6.618 1.00 0.00 C ATOM 517 CG HIS A 35 5.522 4.029 -5.955 1.00 0.00 C ATOM 518 ND1 HIS A 35 6.565 3.191 -5.620 1.00 0.00 N ATOM 519 CD2 HIS A 35 4.392 3.396 -5.563 1.00 0.00 C ATOM 520 CE1 HIS A 35 6.084 2.099 -5.052 1.00 0.00 C ATOM 521 NE2 HIS A 35 4.768 2.199 -5.005 1.00 0.00 N ATOM 0 H HIS A 35 4.416 6.808 -4.964 1.00 0.00 H new ATOM 0 HA HIS A 35 7.219 5.990 -5.215 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.759 5.719 -6.980 1.00 0.00 H new ATOM 0 HB3 HIS A 35 6.361 5.225 -7.490 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.553 3.384 -5.785 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.382 3.764 -5.669 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.668 1.266 -4.688 1.00 0.00 H new ATOM 529 N THR A 36 5.832 8.524 -6.781 1.00 0.00 N ATOM 530 CA THR A 36 6.117 9.725 -7.556 1.00 0.00 C ATOM 531 C THR A 36 6.922 10.729 -6.738 1.00 0.00 C ATOM 532 O THR A 36 7.695 11.513 -7.286 1.00 0.00 O ATOM 533 CB THR A 36 4.821 10.400 -8.043 1.00 0.00 C ATOM 534 OG1 THR A 36 4.001 10.753 -6.923 1.00 0.00 O ATOM 535 CG2 THR A 36 4.047 9.478 -8.973 1.00 0.00 C ATOM 0 H THR A 36 4.865 8.445 -6.467 1.00 0.00 H new ATOM 0 HA THR A 36 6.702 9.412 -8.421 1.00 0.00 H new ATOM 0 HB THR A 36 5.092 11.301 -8.593 1.00 0.00 H new ATOM 0 HG1 THR A 36 4.355 10.331 -6.113 1.00 0.00 H new ATOM 0 HG21 THR A 36 3.136 9.976 -9.304 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.662 9.235 -9.839 1.00 0.00 H new ATOM 0 HG23 THR A 36 3.787 8.561 -8.443 1.00 0.00 H new