USER MOD reduce.3.24.130724 H: found=0, std=0, add=216, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 213 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 180:sc= -3.88 USER MOD Set 1.2: A 18 CYS SG : rot -59:sc= -0.911 USER MOD Set 1.3: A 31 HIS : no HD1:sc= -3.16 K(o=-10,f=-12) USER MOD Set 1.4: A 35 HIS :FLIP no HE2:sc= -2.36 F(o=-12,f=-10) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 27 ASN : amide:sc= -0.669 K(o=-0.67,f=-1.8!) USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 THR OG1 : rot 87:sc= 1.13 USER MOD Single : A 32 GLN : amide:sc= -2.44 K(o=-2.4,f=-4.5!) USER MOD Single : A 36 THR OG1 : rot -8:sc= 0.0144 USER MOD ----------------------------------------------------------------- ATOM 117 N LYS A 11 -7.743 3.699 -9.690 1.00 0.00 N ATOM 118 CA LYS A 11 -6.374 3.451 -9.255 1.00 0.00 C ATOM 119 C LYS A 11 -5.857 4.605 -8.402 1.00 0.00 C ATOM 120 O LYS A 11 -4.782 5.155 -8.644 1.00 0.00 O ATOM 121 CB LYS A 11 -5.460 3.249 -10.466 1.00 0.00 C ATOM 122 CG LYS A 11 -5.964 2.197 -11.439 1.00 0.00 C ATOM 123 CD LYS A 11 -4.816 1.505 -12.155 1.00 0.00 C ATOM 124 CE LYS A 11 -5.318 0.611 -13.278 1.00 0.00 C ATOM 125 NZ LYS A 11 -4.205 -0.117 -13.948 1.00 0.00 N ATOM 0 HA LYS A 11 -6.371 2.544 -8.650 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -5.353 4.197 -10.992 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.467 2.964 -10.118 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.558 1.457 -10.902 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.623 2.663 -12.172 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.135 2.253 -12.561 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.247 0.910 -11.441 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -6.033 -0.108 -12.878 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.851 1.215 -14.012 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -4.589 -0.715 -14.707 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -3.536 0.569 -14.352 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -3.712 -0.713 -13.253 1.00 0.00 H new ATOM 139 N PRO A 12 -6.637 4.981 -7.378 1.00 0.00 N ATOM 140 CA PRO A 12 -6.277 6.072 -6.467 1.00 0.00 C ATOM 141 C PRO A 12 -5.101 5.710 -5.566 1.00 0.00 C ATOM 142 O PRO A 12 -4.327 6.578 -5.162 1.00 0.00 O ATOM 143 CB PRO A 12 -7.546 6.273 -5.635 1.00 0.00 C ATOM 144 CG PRO A 12 -8.241 4.957 -5.681 1.00 0.00 C ATOM 145 CD PRO A 12 -7.931 4.371 -7.030 1.00 0.00 C ATOM 0 HA PRO A 12 -5.958 6.964 -7.006 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -7.307 6.559 -4.611 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -8.170 7.065 -6.049 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -7.891 4.303 -4.882 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -9.316 5.079 -5.546 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -7.865 3.284 -6.990 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -8.701 4.617 -7.761 1.00 0.00 H new ATOM 153 N TYR A 13 -4.974 4.425 -5.256 1.00 0.00 N ATOM 154 CA TYR A 13 -3.893 3.949 -4.400 1.00 0.00 C ATOM 155 C TYR A 13 -2.576 3.889 -5.169 1.00 0.00 C ATOM 156 O TYR A 13 -2.433 3.120 -6.120 1.00 0.00 O ATOM 157 CB TYR A 13 -4.231 2.568 -3.836 1.00 0.00 C ATOM 158 CG TYR A 13 -5.210 2.608 -2.685 1.00 0.00 C ATOM 159 CD1 TYR A 13 -6.174 3.606 -2.601 1.00 0.00 C ATOM 160 CD2 TYR A 13 -5.172 1.648 -1.681 1.00 0.00 C ATOM 161 CE1 TYR A 13 -7.070 3.647 -1.550 1.00 0.00 C ATOM 162 CE2 TYR A 13 -6.066 1.680 -0.628 1.00 0.00 C ATOM 163 CZ TYR A 13 -7.013 2.681 -0.567 1.00 0.00 C ATOM 164 OH TYR A 13 -7.903 2.717 0.481 1.00 0.00 O ATOM 0 H TYR A 13 -5.605 3.694 -5.584 1.00 0.00 H new ATOM 0 HA TYR A 13 -3.780 4.653 -3.575 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -4.645 1.951 -4.633 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -3.312 2.085 -3.504 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -6.223 4.362 -3.370 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -4.431 0.863 -1.725 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -7.811 4.431 -1.498 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -6.024 0.925 0.143 1.00 0.00 H new ATOM 0 HH TYR A 13 -7.728 1.965 1.085 1.00 0.00 H new ATOM 174 N LYS A 14 -1.615 4.704 -4.749 1.00 0.00 N ATOM 175 CA LYS A 14 -0.309 4.745 -5.394 1.00 0.00 C ATOM 176 C LYS A 14 0.771 4.189 -4.471 1.00 0.00 C ATOM 177 O LYS A 14 0.848 4.554 -3.298 1.00 0.00 O ATOM 178 CB LYS A 14 0.040 6.179 -5.798 1.00 0.00 C ATOM 179 CG LYS A 14 1.493 6.361 -6.202 1.00 0.00 C ATOM 180 CD LYS A 14 1.676 7.581 -7.090 1.00 0.00 C ATOM 181 CE LYS A 14 3.103 8.103 -7.031 1.00 0.00 C ATOM 182 NZ LYS A 14 3.309 9.027 -5.881 1.00 0.00 N ATOM 0 H LYS A 14 -1.717 5.346 -3.963 1.00 0.00 H new ATOM 0 HA LYS A 14 -0.354 4.124 -6.288 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -0.599 6.479 -6.628 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -0.183 6.847 -4.966 1.00 0.00 H new ATOM 0 HG2 LYS A 14 2.110 6.464 -5.309 1.00 0.00 H new ATOM 0 HG3 LYS A 14 1.840 5.472 -6.728 1.00 0.00 H new ATOM 0 HD2 LYS A 14 1.423 7.325 -8.119 1.00 0.00 H new ATOM 0 HD3 LYS A 14 0.987 8.366 -6.778 1.00 0.00 H new ATOM 0 HE2 LYS A 14 3.794 7.264 -6.951 1.00 0.00 H new ATOM 0 HE3 LYS A 14 3.339 8.622 -7.960 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 4.294 9.361 -5.876 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 2.668 9.841 -5.971 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 3.109 8.525 -4.992 1.00 0.00 H new ATOM 196 N CYS A 15 1.605 3.305 -5.008 1.00 0.00 N ATOM 197 CA CYS A 15 2.682 2.700 -4.234 1.00 0.00 C ATOM 198 C CYS A 15 3.790 3.712 -3.959 1.00 0.00 C ATOM 199 O CYS A 15 4.593 4.025 -4.838 1.00 0.00 O ATOM 200 CB CYS A 15 3.254 1.490 -4.976 1.00 0.00 C ATOM 201 SG CYS A 15 4.458 0.525 -4.008 1.00 0.00 S ATOM 0 H CYS A 15 1.555 2.991 -5.977 1.00 0.00 H new ATOM 0 HA CYS A 15 2.270 2.372 -3.280 1.00 0.00 H new ATOM 0 HB2 CYS A 15 2.433 0.836 -5.270 1.00 0.00 H new ATOM 0 HB3 CYS A 15 3.733 1.833 -5.893 1.00 0.00 H new ATOM 0 HG CYS A 15 4.883 -0.477 -4.719 1.00 0.00 H new ATOM 206 N TYR A 16 3.827 4.221 -2.732 1.00 0.00 N ATOM 207 CA TYR A 16 4.835 5.199 -2.341 1.00 0.00 C ATOM 208 C TYR A 16 6.233 4.591 -2.391 1.00 0.00 C ATOM 209 O TYR A 16 7.233 5.300 -2.288 1.00 0.00 O ATOM 210 CB TYR A 16 4.545 5.726 -0.934 1.00 0.00 C ATOM 211 CG TYR A 16 3.089 6.058 -0.700 1.00 0.00 C ATOM 212 CD1 TYR A 16 2.338 6.705 -1.674 1.00 0.00 C ATOM 213 CD2 TYR A 16 2.464 5.728 0.496 1.00 0.00 C ATOM 214 CE1 TYR A 16 1.008 7.011 -1.465 1.00 0.00 C ATOM 215 CE2 TYR A 16 1.134 6.029 0.714 1.00 0.00 C ATOM 216 CZ TYR A 16 0.410 6.671 -0.269 1.00 0.00 C ATOM 217 OH TYR A 16 -0.915 6.974 -0.056 1.00 0.00 O ATOM 0 H TYR A 16 3.171 3.972 -1.992 1.00 0.00 H new ATOM 0 HA TYR A 16 4.794 6.028 -3.048 1.00 0.00 H new ATOM 0 HB2 TYR A 16 4.861 4.981 -0.204 1.00 0.00 H new ATOM 0 HB3 TYR A 16 5.145 6.619 -0.759 1.00 0.00 H new ATOM 0 HD1 TYR A 16 2.803 6.973 -2.611 1.00 0.00 H new ATOM 0 HD2 TYR A 16 3.028 5.227 1.269 1.00 0.00 H new ATOM 0 HE1 TYR A 16 0.439 7.514 -2.233 1.00 0.00 H new ATOM 0 HE2 TYR A 16 0.663 5.763 1.649 1.00 0.00 H new ATOM 0 HH TYR A 16 -1.182 6.666 0.835 1.00 0.00 H new ATOM 227 N GLU A 17 6.293 3.273 -2.550 1.00 0.00 N ATOM 228 CA GLU A 17 7.568 2.569 -2.614 1.00 0.00 C ATOM 229 C GLU A 17 8.252 2.802 -3.958 1.00 0.00 C ATOM 230 O GLU A 17 9.419 3.188 -4.014 1.00 0.00 O ATOM 231 CB GLU A 17 7.360 1.070 -2.388 1.00 0.00 C ATOM 232 CG GLU A 17 6.423 0.752 -1.234 1.00 0.00 C ATOM 233 CD GLU A 17 6.698 -0.605 -0.616 1.00 0.00 C ATOM 234 OE1 GLU A 17 7.543 -0.680 0.300 1.00 0.00 O ATOM 235 OE2 GLU A 17 6.067 -1.592 -1.049 1.00 0.00 O ATOM 0 H GLU A 17 5.474 2.671 -2.637 1.00 0.00 H new ATOM 0 HA GLU A 17 8.211 2.962 -1.826 1.00 0.00 H new ATOM 0 HB2 GLU A 17 6.963 0.625 -3.300 1.00 0.00 H new ATOM 0 HB3 GLU A 17 8.326 0.602 -2.200 1.00 0.00 H new ATOM 0 HG2 GLU A 17 6.521 1.522 -0.469 1.00 0.00 H new ATOM 0 HG3 GLU A 17 5.393 0.784 -1.588 1.00 0.00 H new ATOM 242 N CYS A 18 7.516 2.563 -5.038 1.00 0.00 N ATOM 243 CA CYS A 18 8.050 2.745 -6.383 1.00 0.00 C ATOM 244 C CYS A 18 7.294 3.844 -7.123 1.00 0.00 C ATOM 245 O CYS A 18 7.894 4.669 -7.811 1.00 0.00 O ATOM 246 CB CYS A 18 7.966 1.435 -7.169 1.00 0.00 C ATOM 247 SG CYS A 18 6.266 0.898 -7.541 1.00 0.00 S ATOM 0 H CYS A 18 6.548 2.243 -5.008 1.00 0.00 H new ATOM 0 HA CYS A 18 9.095 3.042 -6.296 1.00 0.00 H new ATOM 0 HB2 CYS A 18 8.512 1.550 -8.105 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.467 0.651 -6.602 1.00 0.00 H new ATOM 0 HG CYS A 18 5.611 0.730 -6.431 1.00 0.00 H new ATOM 252 N GLY A 19 5.973 3.849 -6.977 1.00 0.00 N ATOM 253 CA GLY A 19 5.157 4.851 -7.637 1.00 0.00 C ATOM 254 C GLY A 19 4.051 4.239 -8.474 1.00 0.00 C ATOM 255 O GLY A 19 3.449 4.913 -9.311 1.00 0.00 O ATOM 0 H GLY A 19 5.453 3.177 -6.413 1.00 0.00 H new ATOM 0 HA2 GLY A 19 4.719 5.510 -6.887 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.790 5.469 -8.273 1.00 0.00 H new ATOM 259 N LYS A 20 3.783 2.957 -8.251 1.00 0.00 N ATOM 260 CA LYS A 20 2.743 2.252 -8.991 1.00 0.00 C ATOM 261 C LYS A 20 1.357 2.722 -8.562 1.00 0.00 C ATOM 262 O LYS A 20 1.225 3.589 -7.699 1.00 0.00 O ATOM 263 CB LYS A 20 2.870 0.742 -8.777 1.00 0.00 C ATOM 264 CG LYS A 20 3.882 0.081 -9.696 1.00 0.00 C ATOM 265 CD LYS A 20 3.300 -0.173 -11.076 1.00 0.00 C ATOM 266 CE LYS A 20 4.091 -1.232 -11.829 1.00 0.00 C ATOM 267 NZ LYS A 20 5.228 -0.640 -12.587 1.00 0.00 N ATOM 0 H LYS A 20 4.272 2.384 -7.563 1.00 0.00 H new ATOM 0 HA LYS A 20 2.871 2.474 -10.050 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.154 0.553 -7.742 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.895 0.278 -8.930 1.00 0.00 H new ATOM 0 HG2 LYS A 20 4.764 0.715 -9.783 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.210 -0.862 -9.259 1.00 0.00 H new ATOM 0 HD2 LYS A 20 2.262 -0.492 -10.981 1.00 0.00 H new ATOM 0 HD3 LYS A 20 3.297 0.755 -11.647 1.00 0.00 H new ATOM 0 HE2 LYS A 20 4.470 -1.972 -11.124 1.00 0.00 H new ATOM 0 HE3 LYS A 20 3.430 -1.758 -12.518 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 5.742 -1.394 -13.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 4.864 0.047 -13.278 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 5.873 -0.160 -11.927 1.00 0.00 H new ATOM 281 N ALA A 21 0.326 2.143 -9.169 1.00 0.00 N ATOM 282 CA ALA A 21 -1.050 2.500 -8.847 1.00 0.00 C ATOM 283 C ALA A 21 -1.932 1.260 -8.754 1.00 0.00 C ATOM 284 O ALA A 21 -1.596 0.205 -9.294 1.00 0.00 O ATOM 285 CB ALA A 21 -1.601 3.466 -9.885 1.00 0.00 C ATOM 0 H ALA A 21 0.418 1.424 -9.887 1.00 0.00 H new ATOM 0 HA ALA A 21 -1.054 2.989 -7.873 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.629 3.724 -9.632 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.993 4.370 -9.899 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.576 2.996 -10.868 1.00 0.00 H new ATOM 291 N PHE A 22 -3.061 1.393 -8.066 1.00 0.00 N ATOM 292 CA PHE A 22 -3.991 0.281 -7.901 1.00 0.00 C ATOM 293 C PHE A 22 -5.370 0.784 -7.484 1.00 0.00 C ATOM 294 O PHE A 22 -5.489 1.758 -6.741 1.00 0.00 O ATOM 295 CB PHE A 22 -3.459 -0.706 -6.861 1.00 0.00 C ATOM 296 CG PHE A 22 -2.034 -1.119 -7.099 1.00 0.00 C ATOM 297 CD1 PHE A 22 -0.988 -0.384 -6.565 1.00 0.00 C ATOM 298 CD2 PHE A 22 -1.742 -2.241 -7.857 1.00 0.00 C ATOM 299 CE1 PHE A 22 0.324 -0.761 -6.782 1.00 0.00 C ATOM 300 CE2 PHE A 22 -0.432 -2.623 -8.077 1.00 0.00 C ATOM 301 CZ PHE A 22 0.602 -1.882 -7.540 1.00 0.00 C ATOM 0 H PHE A 22 -3.354 2.259 -7.614 1.00 0.00 H new ATOM 0 HA PHE A 22 -4.084 -0.229 -8.860 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -3.538 -0.256 -5.871 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -4.091 -1.594 -6.859 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -1.200 0.494 -5.972 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.547 -2.824 -8.281 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.131 -0.180 -6.360 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.217 -3.501 -8.669 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.626 -2.178 -7.712 1.00 0.00 H new ATOM 311 N ARG A 23 -6.409 0.112 -7.969 1.00 0.00 N ATOM 312 CA ARG A 23 -7.780 0.490 -7.648 1.00 0.00 C ATOM 313 C ARG A 23 -8.063 0.301 -6.160 1.00 0.00 C ATOM 314 O ARG A 23 -8.529 1.218 -5.484 1.00 0.00 O ATOM 315 CB ARG A 23 -8.767 -0.337 -8.474 1.00 0.00 C ATOM 316 CG ARG A 23 -8.529 -0.249 -9.973 1.00 0.00 C ATOM 317 CD ARG A 23 -9.756 -0.688 -10.758 1.00 0.00 C ATOM 318 NE ARG A 23 -9.569 -0.530 -12.198 1.00 0.00 N ATOM 319 CZ ARG A 23 -10.572 -0.389 -13.058 1.00 0.00 C ATOM 320 NH1 ARG A 23 -11.825 -0.386 -12.625 1.00 0.00 N ATOM 321 NH2 ARG A 23 -10.322 -0.250 -14.354 1.00 0.00 N ATOM 0 H ARG A 23 -6.328 -0.697 -8.585 1.00 0.00 H new ATOM 0 HA ARG A 23 -7.905 1.545 -7.893 1.00 0.00 H new ATOM 0 HB2 ARG A 23 -8.702 -1.380 -8.165 1.00 0.00 H new ATOM 0 HB3 ARG A 23 -9.781 -0.002 -8.255 1.00 0.00 H new ATOM 0 HG2 ARG A 23 -8.271 0.775 -10.242 1.00 0.00 H new ATOM 0 HG3 ARG A 23 -7.679 -0.874 -10.245 1.00 0.00 H new ATOM 0 HD2 ARG A 23 -9.976 -1.732 -10.533 1.00 0.00 H new ATOM 0 HD3 ARG A 23 -10.619 -0.104 -10.438 1.00 0.00 H new ATOM 0 HE ARG A 23 -8.617 -0.528 -12.563 1.00 0.00 H new ATOM 0 HH11 ARG A 23 -12.021 -0.492 -11.630 1.00 0.00 H new ATOM 0 HH12 ARG A 23 -12.593 -0.278 -13.287 1.00 0.00 H new ATOM 0 HH21 ARG A 23 -9.359 -0.251 -14.691 1.00 0.00 H new ATOM 0 HH22 ARG A 23 -11.093 -0.142 -15.013 1.00 0.00 H new ATOM 335 N THR A 24 -7.778 -0.896 -5.656 1.00 0.00 N ATOM 336 CA THR A 24 -8.002 -1.206 -4.250 1.00 0.00 C ATOM 337 C THR A 24 -6.683 -1.405 -3.514 1.00 0.00 C ATOM 338 O THR A 24 -5.608 -1.250 -4.093 1.00 0.00 O ATOM 339 CB THR A 24 -8.865 -2.472 -4.085 1.00 0.00 C ATOM 340 OG1 THR A 24 -8.074 -3.639 -4.332 1.00 0.00 O ATOM 341 CG2 THR A 24 -10.051 -2.446 -5.038 1.00 0.00 C ATOM 0 H THR A 24 -7.391 -1.666 -6.201 1.00 0.00 H new ATOM 0 HA THR A 24 -8.530 -0.356 -3.819 1.00 0.00 H new ATOM 0 HB THR A 24 -9.241 -2.498 -3.062 1.00 0.00 H new ATOM 0 HG1 THR A 24 -8.629 -4.439 -4.224 1.00 0.00 H new ATOM 0 HG21 THR A 24 -10.646 -3.350 -4.904 1.00 0.00 H new ATOM 0 HG22 THR A 24 -10.667 -1.572 -4.828 1.00 0.00 H new ATOM 0 HG23 THR A 24 -9.691 -2.398 -6.066 1.00 0.00 H new ATOM 349 N ARG A 25 -6.771 -1.749 -2.233 1.00 0.00 N ATOM 350 CA ARG A 25 -5.583 -1.968 -1.417 1.00 0.00 C ATOM 351 C ARG A 25 -4.931 -3.306 -1.755 1.00 0.00 C ATOM 352 O ARG A 25 -3.775 -3.356 -2.173 1.00 0.00 O ATOM 353 CB ARG A 25 -5.945 -1.926 0.069 1.00 0.00 C ATOM 354 CG ARG A 25 -4.737 -1.974 0.991 1.00 0.00 C ATOM 355 CD ARG A 25 -3.803 -0.799 0.747 1.00 0.00 C ATOM 356 NE ARG A 25 -2.656 -0.816 1.651 1.00 0.00 N ATOM 357 CZ ARG A 25 -1.891 0.245 1.887 1.00 0.00 C ATOM 358 NH1 ARG A 25 -2.150 1.399 1.289 1.00 0.00 N ATOM 359 NH2 ARG A 25 -0.864 0.151 2.722 1.00 0.00 N ATOM 0 H ARG A 25 -7.653 -1.882 -1.738 1.00 0.00 H new ATOM 0 HA ARG A 25 -4.871 -1.171 -1.634 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -6.510 -1.016 0.271 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -6.601 -2.766 0.299 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.070 -1.966 2.029 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -4.197 -2.908 0.836 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -3.452 -0.823 -0.285 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -4.352 0.134 0.875 1.00 0.00 H new ATOM 0 HE ARG A 25 -2.430 -1.689 2.127 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -2.938 1.475 0.646 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -1.561 2.212 1.472 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -0.661 -0.736 3.183 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -0.277 0.966 2.903 1.00 0.00 H new ATOM 373 N SER A 26 -5.681 -4.388 -1.569 1.00 0.00 N ATOM 374 CA SER A 26 -5.175 -5.726 -1.850 1.00 0.00 C ATOM 375 C SER A 26 -4.362 -5.740 -3.141 1.00 0.00 C ATOM 376 O SER A 26 -3.300 -6.356 -3.212 1.00 0.00 O ATOM 377 CB SER A 26 -6.332 -6.721 -1.952 1.00 0.00 C ATOM 378 OG SER A 26 -5.866 -8.057 -1.867 1.00 0.00 O ATOM 0 H SER A 26 -6.641 -4.364 -1.225 1.00 0.00 H new ATOM 0 HA SER A 26 -4.523 -6.021 -1.028 1.00 0.00 H new ATOM 0 HB2 SER A 26 -7.050 -6.532 -1.154 1.00 0.00 H new ATOM 0 HB3 SER A 26 -6.858 -6.576 -2.895 1.00 0.00 H new ATOM 0 HG SER A 26 -6.625 -8.673 -1.933 1.00 0.00 H new ATOM 384 N ASN A 27 -4.871 -5.055 -4.160 1.00 0.00 N ATOM 385 CA ASN A 27 -4.194 -4.988 -5.450 1.00 0.00 C ATOM 386 C ASN A 27 -2.865 -4.249 -5.329 1.00 0.00 C ATOM 387 O ASN A 27 -1.895 -4.576 -6.014 1.00 0.00 O ATOM 388 CB ASN A 27 -5.085 -4.293 -6.482 1.00 0.00 C ATOM 389 CG ASN A 27 -4.627 -4.546 -7.905 1.00 0.00 C ATOM 390 OD1 ASN A 27 -3.453 -4.823 -8.152 1.00 0.00 O ATOM 391 ND2 ASN A 27 -5.555 -4.452 -8.850 1.00 0.00 N ATOM 0 H ASN A 27 -5.750 -4.539 -4.117 1.00 0.00 H new ATOM 0 HA ASN A 27 -3.994 -6.007 -5.781 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.111 -4.642 -6.366 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.090 -3.220 -6.290 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -5.307 -4.612 -9.826 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.516 -4.220 -8.600 1.00 0.00 H new ATOM 398 N LEU A 28 -2.827 -3.251 -4.453 1.00 0.00 N ATOM 399 CA LEU A 28 -1.616 -2.465 -4.240 1.00 0.00 C ATOM 400 C LEU A 28 -0.625 -3.219 -3.359 1.00 0.00 C ATOM 401 O LEU A 28 0.498 -3.507 -3.774 1.00 0.00 O ATOM 402 CB LEU A 28 -1.964 -1.120 -3.601 1.00 0.00 C ATOM 403 CG LEU A 28 -0.887 -0.503 -2.708 1.00 0.00 C ATOM 404 CD1 LEU A 28 0.347 -0.152 -3.524 1.00 0.00 C ATOM 405 CD2 LEU A 28 -1.427 0.729 -1.996 1.00 0.00 C ATOM 0 H LEU A 28 -3.621 -2.967 -3.879 1.00 0.00 H new ATOM 0 HA LEU A 28 -1.150 -2.290 -5.210 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -2.198 -0.412 -4.396 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.871 -1.245 -3.009 1.00 0.00 H new ATOM 0 HG LEU A 28 -0.601 -1.238 -1.955 1.00 0.00 H new ATOM 0 HD11 LEU A 28 1.102 0.286 -2.871 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.746 -1.055 -3.987 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.078 0.565 -4.300 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -0.647 1.155 -1.365 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -1.741 1.467 -2.734 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -2.280 0.448 -1.379 1.00 0.00 H new ATOM 417 N THR A 29 -1.049 -3.537 -2.140 1.00 0.00 N ATOM 418 CA THR A 29 -0.200 -4.258 -1.200 1.00 0.00 C ATOM 419 C THR A 29 0.393 -5.508 -1.841 1.00 0.00 C ATOM 420 O THR A 29 1.594 -5.761 -1.739 1.00 0.00 O ATOM 421 CB THR A 29 -0.980 -4.665 0.064 1.00 0.00 C ATOM 422 OG1 THR A 29 -1.327 -3.501 0.822 1.00 0.00 O ATOM 423 CG2 THR A 29 -0.159 -5.612 0.926 1.00 0.00 C ATOM 0 H THR A 29 -1.975 -3.307 -1.781 1.00 0.00 H new ATOM 0 HA THR A 29 0.606 -3.580 -0.919 1.00 0.00 H new ATOM 0 HB THR A 29 -1.889 -5.179 -0.247 1.00 0.00 H new ATOM 0 HG1 THR A 29 -1.824 -3.768 1.623 1.00 0.00 H new ATOM 0 HG21 THR A 29 -0.731 -5.885 1.813 1.00 0.00 H new ATOM 0 HG22 THR A 29 0.078 -6.510 0.356 1.00 0.00 H new ATOM 0 HG23 THR A 29 0.766 -5.120 1.228 1.00 0.00 H new ATOM 431 N THR A 30 -0.456 -6.287 -2.505 1.00 0.00 N ATOM 432 CA THR A 30 -0.015 -7.510 -3.163 1.00 0.00 C ATOM 433 C THR A 30 1.228 -7.262 -4.009 1.00 0.00 C ATOM 434 O THR A 30 2.041 -8.164 -4.216 1.00 0.00 O ATOM 435 CB THR A 30 -1.123 -8.097 -4.058 1.00 0.00 C ATOM 436 OG1 THR A 30 -2.118 -8.736 -3.251 1.00 0.00 O ATOM 437 CG2 THR A 30 -0.546 -9.097 -5.048 1.00 0.00 C ATOM 0 H THR A 30 -1.453 -6.092 -2.601 1.00 0.00 H new ATOM 0 HA THR A 30 0.222 -8.225 -2.375 1.00 0.00 H new ATOM 0 HB THR A 30 -1.579 -7.280 -4.616 1.00 0.00 H new ATOM 0 HG1 THR A 30 -2.784 -8.075 -2.969 1.00 0.00 H new ATOM 0 HG21 THR A 30 -1.347 -9.498 -5.669 1.00 0.00 H new ATOM 0 HG22 THR A 30 0.189 -8.600 -5.681 1.00 0.00 H new ATOM 0 HG23 THR A 30 -0.066 -9.911 -4.505 1.00 0.00 H new ATOM 445 N HIS A 31 1.371 -6.034 -4.497 1.00 0.00 N ATOM 446 CA HIS A 31 2.518 -5.668 -5.321 1.00 0.00 C ATOM 447 C HIS A 31 3.647 -5.108 -4.462 1.00 0.00 C ATOM 448 O HIS A 31 4.824 -5.290 -4.773 1.00 0.00 O ATOM 449 CB HIS A 31 2.106 -4.640 -6.376 1.00 0.00 C ATOM 450 CG HIS A 31 3.213 -3.711 -6.771 1.00 0.00 C ATOM 451 ND1 HIS A 31 4.070 -3.964 -7.821 1.00 0.00 N ATOM 452 CD2 HIS A 31 3.599 -2.523 -6.250 1.00 0.00 C ATOM 453 CE1 HIS A 31 4.937 -2.973 -7.928 1.00 0.00 C ATOM 454 NE2 HIS A 31 4.672 -2.085 -6.986 1.00 0.00 N ATOM 0 H HIS A 31 0.708 -5.276 -4.336 1.00 0.00 H new ATOM 0 HA HIS A 31 2.878 -6.567 -5.821 1.00 0.00 H new ATOM 0 HB2 HIS A 31 1.749 -5.164 -7.262 1.00 0.00 H new ATOM 0 HB3 HIS A 31 1.270 -4.054 -5.994 1.00 0.00 H new ATOM 0 HD2 HIS A 31 3.147 -2.014 -5.411 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.727 -2.901 -8.660 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.182 -1.215 -6.831 1.00 0.00 H new ATOM 462 N GLN A 32 3.280 -4.425 -3.382 1.00 0.00 N ATOM 463 CA GLN A 32 4.263 -3.838 -2.479 1.00 0.00 C ATOM 464 C GLN A 32 5.179 -4.911 -1.899 1.00 0.00 C ATOM 465 O GLN A 32 6.249 -4.609 -1.371 1.00 0.00 O ATOM 466 CB GLN A 32 3.562 -3.083 -1.349 1.00 0.00 C ATOM 467 CG GLN A 32 2.861 -1.815 -1.807 1.00 0.00 C ATOM 468 CD GLN A 32 2.831 -0.744 -0.734 1.00 0.00 C ATOM 469 OE1 GLN A 32 3.864 -0.389 -0.166 1.00 0.00 O ATOM 470 NE2 GLN A 32 1.642 -0.223 -0.451 1.00 0.00 N ATOM 0 H GLN A 32 2.310 -4.265 -3.111 1.00 0.00 H new ATOM 0 HA GLN A 32 4.872 -3.138 -3.051 1.00 0.00 H new ATOM 0 HB2 GLN A 32 2.832 -3.743 -0.881 1.00 0.00 H new ATOM 0 HB3 GLN A 32 4.296 -2.827 -0.585 1.00 0.00 H new ATOM 0 HG2 GLN A 32 3.366 -1.424 -2.691 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.840 -2.056 -2.103 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.812 -0.547 -0.947 1.00 0.00 H new ATOM 0 HE22 GLN A 32 1.559 0.501 0.262 1.00 0.00 H new ATOM 479 N VAL A 33 4.751 -6.165 -2.000 1.00 0.00 N ATOM 480 CA VAL A 33 5.533 -7.283 -1.486 1.00 0.00 C ATOM 481 C VAL A 33 6.952 -7.263 -2.042 1.00 0.00 C ATOM 482 O VAL A 33 7.904 -7.632 -1.354 1.00 0.00 O ATOM 483 CB VAL A 33 4.877 -8.633 -1.833 1.00 0.00 C ATOM 484 CG1 VAL A 33 5.661 -9.782 -1.217 1.00 0.00 C ATOM 485 CG2 VAL A 33 3.429 -8.656 -1.368 1.00 0.00 C ATOM 0 H VAL A 33 3.867 -6.432 -2.433 1.00 0.00 H new ATOM 0 HA VAL A 33 5.569 -7.172 -0.402 1.00 0.00 H new ATOM 0 HB VAL A 33 4.890 -8.756 -2.916 1.00 0.00 H new ATOM 0 HG11 VAL A 33 5.183 -10.727 -1.473 1.00 0.00 H new ATOM 0 HG12 VAL A 33 6.680 -9.775 -1.603 1.00 0.00 H new ATOM 0 HG13 VAL A 33 5.683 -9.668 -0.133 1.00 0.00 H new ATOM 0 HG21 VAL A 33 2.981 -9.617 -1.621 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.391 -8.511 -0.288 1.00 0.00 H new ATOM 0 HG23 VAL A 33 2.876 -7.857 -1.861 1.00 0.00 H new ATOM 495 N ILE A 34 7.087 -6.828 -3.290 1.00 0.00 N ATOM 496 CA ILE A 34 8.391 -6.758 -3.938 1.00 0.00 C ATOM 497 C ILE A 34 9.353 -5.883 -3.142 1.00 0.00 C ATOM 498 O ILE A 34 10.567 -6.087 -3.176 1.00 0.00 O ATOM 499 CB ILE A 34 8.279 -6.206 -5.371 1.00 0.00 C ATOM 500 CG1 ILE A 34 7.860 -4.735 -5.343 1.00 0.00 C ATOM 501 CG2 ILE A 34 7.287 -7.029 -6.180 1.00 0.00 C ATOM 502 CD1 ILE A 34 7.582 -4.159 -6.714 1.00 0.00 C ATOM 0 H ILE A 34 6.309 -6.519 -3.873 1.00 0.00 H new ATOM 0 HA ILE A 34 8.778 -7.776 -3.979 1.00 0.00 H new ATOM 0 HB ILE A 34 9.256 -6.277 -5.849 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.967 -4.632 -4.727 1.00 0.00 H new ATOM 0 HG13 ILE A 34 8.646 -4.151 -4.865 1.00 0.00 H new ATOM 0 HG21 ILE A 34 7.219 -6.626 -7.191 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.624 -8.065 -6.224 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.307 -6.986 -5.706 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.290 -3.113 -6.617 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.480 -4.230 -7.327 1.00 0.00 H new ATOM 0 HD13 ILE A 34 6.775 -4.718 -7.187 1.00 0.00 H new ATOM 514 N HIS A 35 8.804 -4.909 -2.424 1.00 0.00 N ATOM 515 CA HIS A 35 9.613 -4.004 -1.617 1.00 0.00 C ATOM 516 C HIS A 35 9.786 -4.545 -0.201 1.00 0.00 C ATOM 517 O HIS A 35 10.635 -4.074 0.557 1.00 0.00 O ATOM 518 CB HIS A 35 8.972 -2.616 -1.570 1.00 0.00 C ATOM 519 CG HIS A 35 8.697 -2.038 -2.924 1.00 0.00 C ATOM 520 ND1 HIS A 35 7.528 -1.781 -3.556 1.00 0.00 N flip ATOM 521 CD2 HIS A 35 9.695 -1.653 -3.795 1.00 0.00 C flip ATOM 522 CE1 HIS A 35 7.837 -1.249 -4.784 1.00 0.00 C flip ATOM 523 NE2 HIS A 35 9.151 -1.183 -4.903 1.00 0.00 N flip ATOM 0 H HIS A 35 7.801 -4.726 -2.385 1.00 0.00 H new ATOM 0 HA HIS A 35 10.597 -3.926 -2.080 1.00 0.00 H new ATOM 0 HB2 HIS A 35 8.037 -2.675 -1.012 1.00 0.00 H new ATOM 0 HB3 HIS A 35 9.628 -1.940 -1.022 1.00 0.00 H new ATOM 0 HD1 HIS A 35 6.592 -1.951 -3.189 1.00 0.00 H new ATOM 0 HD2 HIS A 35 10.755 -1.725 -3.601 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.122 -0.936 -5.531 1.00 0.00 H new ATOM 531 N THR A 36 8.975 -5.538 0.151 1.00 0.00 N ATOM 532 CA THR A 36 9.036 -6.143 1.475 1.00 0.00 C ATOM 533 C THR A 36 9.985 -7.336 1.492 1.00 0.00 C ATOM 534 O THR A 36 9.552 -8.486 1.443 1.00 0.00 O ATOM 535 CB THR A 36 7.644 -6.602 1.949 1.00 0.00 C ATOM 536 OG1 THR A 36 7.167 -7.661 1.112 1.00 0.00 O ATOM 537 CG2 THR A 36 6.656 -5.445 1.925 1.00 0.00 C ATOM 0 H THR A 36 8.267 -5.940 -0.464 1.00 0.00 H new ATOM 0 HA THR A 36 9.408 -5.376 2.155 1.00 0.00 H new ATOM 0 HB THR A 36 7.733 -6.962 2.974 1.00 0.00 H new ATOM 0 HG1 THR A 36 7.775 -7.777 0.352 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.680 -5.793 2.264 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.008 -4.652 2.585 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.571 -5.060 0.909 1.00 0.00 H new