USER MOD reduce.3.24.130724 H: found=0, std=0, add=207, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 204 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 25 LYS NZ :NH3+ 149:sc= -0.742 (180deg=-1.13) USER MOD Set 1.2: A 29 THR OG1 : rot 180:sc=-0.00952 USER MOD Set 2.1: A 15 CYS SG : rot 120:sc= -0.235 USER MOD Set 2.2: A 18 CYS SG : rot -33:sc= -0.783 USER MOD Set 2.3: A 31 HIS : no HD1:sc= -3.1! K(o=-10!,f=-9.9) USER MOD Set 2.4: A 35 HIS : no HE2:sc= -6.33! X(o=-10!,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 20 LYS NZ :NH3+ -156:sc= -0.0665 (180deg=-0.435) USER MOD Single : A 24 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 27 ASN : amide:sc= -0.66 K(o=-0.66,f=-2.3!) USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.156 K(o=-0.16,f=-0.8) USER MOD ----------------------------------------------------------------- ATOM 87 N GLU A 10 -10.409 -9.396 -3.588 1.00 0.00 N ATOM 88 CA GLU A 10 -8.989 -9.628 -3.830 1.00 0.00 C ATOM 89 C GLU A 10 -8.338 -8.403 -4.465 1.00 0.00 C ATOM 90 O GLU A 10 -9.021 -7.462 -4.868 1.00 0.00 O ATOM 91 CB GLU A 10 -8.796 -10.848 -4.732 1.00 0.00 C ATOM 92 CG GLU A 10 -8.731 -12.163 -3.974 1.00 0.00 C ATOM 93 CD GLU A 10 -8.835 -13.369 -4.887 1.00 0.00 C ATOM 94 OE1 GLU A 10 -9.649 -13.331 -5.832 1.00 0.00 O ATOM 95 OE2 GLU A 10 -8.100 -14.352 -4.655 1.00 0.00 O ATOM 0 HA GLU A 10 -8.509 -9.816 -2.870 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -9.616 -10.892 -5.449 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -7.877 -10.723 -5.305 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -7.794 -12.212 -3.419 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -9.538 -12.196 -3.242 1.00 0.00 H new ATOM 102 N LYS A 11 -7.012 -8.423 -4.550 1.00 0.00 N ATOM 103 CA LYS A 11 -6.266 -7.316 -5.136 1.00 0.00 C ATOM 104 C LYS A 11 -5.496 -7.772 -6.371 1.00 0.00 C ATOM 105 O LYS A 11 -4.561 -8.569 -6.289 1.00 0.00 O ATOM 106 CB LYS A 11 -5.298 -6.725 -4.107 1.00 0.00 C ATOM 107 CG LYS A 11 -5.977 -6.257 -2.832 1.00 0.00 C ATOM 108 CD LYS A 11 -5.026 -6.293 -1.648 1.00 0.00 C ATOM 109 CE LYS A 11 -5.551 -5.465 -0.485 1.00 0.00 C ATOM 110 NZ LYS A 11 -6.572 -6.205 0.306 1.00 0.00 N ATOM 0 H LYS A 11 -6.432 -9.194 -4.220 1.00 0.00 H new ATOM 0 HA LYS A 11 -6.979 -6.549 -5.437 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -4.547 -7.474 -3.855 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -4.771 -5.884 -4.558 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -6.350 -5.242 -2.969 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -6.841 -6.889 -2.625 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -4.883 -7.325 -1.326 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -4.050 -5.916 -1.953 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -4.722 -5.184 0.164 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -5.986 -4.540 -0.865 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -6.905 -5.607 1.089 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -7.375 -6.451 -0.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -6.150 -7.075 0.690 1.00 0.00 H new ATOM 124 N PRO A 12 -5.895 -7.255 -7.542 1.00 0.00 N ATOM 125 CA PRO A 12 -5.254 -7.594 -8.816 1.00 0.00 C ATOM 126 C PRO A 12 -3.846 -7.017 -8.929 1.00 0.00 C ATOM 127 O PRO A 12 -2.958 -7.632 -9.519 1.00 0.00 O ATOM 128 CB PRO A 12 -6.177 -6.958 -9.858 1.00 0.00 C ATOM 129 CG PRO A 12 -6.849 -5.841 -9.137 1.00 0.00 C ATOM 130 CD PRO A 12 -7.002 -6.299 -7.713 1.00 0.00 C ATOM 0 HA PRO A 12 -5.131 -8.670 -8.936 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -5.613 -6.593 -10.716 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -6.902 -7.678 -10.236 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -6.255 -4.928 -9.192 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -7.819 -5.617 -9.581 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -6.926 -5.467 -7.013 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -7.970 -6.771 -7.544 1.00 0.00 H new ATOM 138 N TYR A 13 -3.650 -5.833 -8.359 1.00 0.00 N ATOM 139 CA TYR A 13 -2.351 -5.172 -8.398 1.00 0.00 C ATOM 140 C TYR A 13 -1.413 -5.754 -7.345 1.00 0.00 C ATOM 141 O TYR A 13 -1.731 -5.772 -6.156 1.00 0.00 O ATOM 142 CB TYR A 13 -2.514 -3.667 -8.176 1.00 0.00 C ATOM 143 CG TYR A 13 -3.612 -3.048 -9.011 1.00 0.00 C ATOM 144 CD1 TYR A 13 -4.930 -3.047 -8.573 1.00 0.00 C ATOM 145 CD2 TYR A 13 -3.330 -2.461 -10.239 1.00 0.00 C ATOM 146 CE1 TYR A 13 -5.936 -2.483 -9.333 1.00 0.00 C ATOM 147 CE2 TYR A 13 -4.329 -1.893 -11.005 1.00 0.00 C ATOM 148 CZ TYR A 13 -5.630 -1.907 -10.548 1.00 0.00 C ATOM 149 OH TYR A 13 -6.629 -1.342 -11.308 1.00 0.00 O ATOM 0 H TYR A 13 -4.374 -5.312 -7.865 1.00 0.00 H new ATOM 0 HA TYR A 13 -1.914 -5.342 -9.382 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -2.723 -3.484 -7.122 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -1.571 -3.170 -8.404 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -5.173 -3.495 -7.621 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -2.312 -2.449 -10.600 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -6.956 -2.493 -8.978 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -4.093 -1.440 -11.957 1.00 0.00 H new ATOM 0 HH TYR A 13 -6.246 -0.979 -12.134 1.00 0.00 H new ATOM 159 N ARG A 14 -0.254 -6.227 -7.791 1.00 0.00 N ATOM 160 CA ARG A 14 0.731 -6.810 -6.889 1.00 0.00 C ATOM 161 C ARG A 14 2.115 -6.218 -7.139 1.00 0.00 C ATOM 162 O ARG A 14 2.637 -6.282 -8.253 1.00 0.00 O ATOM 163 CB ARG A 14 0.776 -8.330 -7.061 1.00 0.00 C ATOM 164 CG ARG A 14 1.135 -9.077 -5.788 1.00 0.00 C ATOM 165 CD ARG A 14 1.039 -10.583 -5.979 1.00 0.00 C ATOM 166 NE ARG A 14 2.092 -11.091 -6.855 1.00 0.00 N ATOM 167 CZ ARG A 14 2.051 -12.285 -7.436 1.00 0.00 C ATOM 168 NH1 ARG A 14 1.016 -13.089 -7.235 1.00 0.00 N ATOM 169 NH2 ARG A 14 3.047 -12.677 -8.219 1.00 0.00 N ATOM 0 H ARG A 14 0.026 -6.218 -8.772 1.00 0.00 H new ATOM 0 HA ARG A 14 0.434 -6.576 -5.867 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -0.196 -8.676 -7.413 1.00 0.00 H new ATOM 0 HB3 ARG A 14 1.502 -8.578 -7.835 1.00 0.00 H new ATOM 0 HG2 ARG A 14 2.147 -8.812 -5.483 1.00 0.00 H new ATOM 0 HG3 ARG A 14 0.468 -8.768 -4.983 1.00 0.00 H new ATOM 0 HD2 ARG A 14 1.104 -11.076 -5.009 1.00 0.00 H new ATOM 0 HD3 ARG A 14 0.065 -10.834 -6.399 1.00 0.00 H new ATOM 0 HE ARG A 14 2.902 -10.497 -7.030 1.00 0.00 H new ATOM 0 HH11 ARG A 14 0.248 -12.791 -6.633 1.00 0.00 H new ATOM 0 HH12 ARG A 14 0.987 -14.005 -7.683 1.00 0.00 H new ATOM 0 HH21 ARG A 14 3.845 -12.062 -8.375 1.00 0.00 H new ATOM 0 HH22 ARG A 14 3.015 -13.594 -8.665 1.00 0.00 H new ATOM 183 N CYS A 15 2.704 -5.643 -6.097 1.00 0.00 N ATOM 184 CA CYS A 15 4.027 -5.038 -6.203 1.00 0.00 C ATOM 185 C CYS A 15 5.022 -6.013 -6.825 1.00 0.00 C ATOM 186 O CYS A 15 4.855 -7.228 -6.737 1.00 0.00 O ATOM 187 CB CYS A 15 4.521 -4.598 -4.823 1.00 0.00 C ATOM 188 SG CYS A 15 6.308 -4.252 -4.749 1.00 0.00 S ATOM 0 H CYS A 15 2.286 -5.583 -5.168 1.00 0.00 H new ATOM 0 HA CYS A 15 3.949 -4.164 -6.849 1.00 0.00 H new ATOM 0 HB2 CYS A 15 3.976 -3.704 -4.522 1.00 0.00 H new ATOM 0 HB3 CYS A 15 4.282 -5.376 -4.098 1.00 0.00 H new ATOM 0 HG CYS A 15 6.496 -3.015 -4.396 1.00 0.00 H new ATOM 193 N GLY A 16 6.060 -5.469 -7.454 1.00 0.00 N ATOM 194 CA GLY A 16 7.067 -6.304 -8.082 1.00 0.00 C ATOM 195 C GLY A 16 8.303 -6.469 -7.219 1.00 0.00 C ATOM 196 O GLY A 16 8.952 -7.514 -7.247 1.00 0.00 O ATOM 0 H GLY A 16 6.221 -4.465 -7.540 1.00 0.00 H new ATOM 0 HA2 GLY A 16 6.641 -7.285 -8.293 1.00 0.00 H new ATOM 0 HA3 GLY A 16 7.352 -5.867 -9.039 1.00 0.00 H new ATOM 200 N GLU A 17 8.630 -5.434 -6.452 1.00 0.00 N ATOM 201 CA GLU A 17 9.798 -5.468 -5.580 1.00 0.00 C ATOM 202 C GLU A 17 9.663 -6.570 -4.534 1.00 0.00 C ATOM 203 O GLU A 17 10.390 -7.564 -4.564 1.00 0.00 O ATOM 204 CB GLU A 17 9.988 -4.116 -4.891 1.00 0.00 C ATOM 205 CG GLU A 17 10.909 -3.172 -5.646 1.00 0.00 C ATOM 206 CD GLU A 17 10.875 -3.398 -7.145 1.00 0.00 C ATOM 207 OE1 GLU A 17 9.766 -3.394 -7.720 1.00 0.00 O ATOM 208 OE2 GLU A 17 11.956 -3.579 -7.744 1.00 0.00 O ATOM 0 H GLU A 17 8.103 -4.562 -6.417 1.00 0.00 H new ATOM 0 HA GLU A 17 10.673 -5.679 -6.195 1.00 0.00 H new ATOM 0 HB2 GLU A 17 9.015 -3.640 -4.769 1.00 0.00 H new ATOM 0 HB3 GLU A 17 10.390 -4.280 -3.891 1.00 0.00 H new ATOM 0 HG2 GLU A 17 10.623 -2.142 -5.431 1.00 0.00 H new ATOM 0 HG3 GLU A 17 11.930 -3.301 -5.286 1.00 0.00 H new ATOM 215 N CYS A 18 8.728 -6.387 -3.607 1.00 0.00 N ATOM 216 CA CYS A 18 8.497 -7.363 -2.550 1.00 0.00 C ATOM 217 C CYS A 18 7.418 -8.362 -2.958 1.00 0.00 C ATOM 218 O CYS A 18 7.555 -9.565 -2.740 1.00 0.00 O ATOM 219 CB CYS A 18 8.091 -6.657 -1.255 1.00 0.00 C ATOM 220 SG CYS A 18 6.558 -5.681 -1.390 1.00 0.00 S ATOM 0 H CYS A 18 8.118 -5.571 -3.567 1.00 0.00 H new ATOM 0 HA CYS A 18 9.426 -7.907 -2.383 1.00 0.00 H new ATOM 0 HB2 CYS A 18 7.966 -7.403 -0.470 1.00 0.00 H new ATOM 0 HB3 CYS A 18 8.902 -5.999 -0.943 1.00 0.00 H new ATOM 0 HG CYS A 18 6.460 -5.190 -2.590 1.00 0.00 H new ATOM 225 N GLY A 19 6.343 -7.853 -3.552 1.00 0.00 N ATOM 226 CA GLY A 19 5.255 -8.713 -3.981 1.00 0.00 C ATOM 227 C GLY A 19 3.947 -8.382 -3.292 1.00 0.00 C ATOM 228 O GLY A 19 3.010 -9.180 -3.305 1.00 0.00 O ATOM 0 H GLY A 19 6.206 -6.861 -3.744 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.127 -8.621 -5.060 1.00 0.00 H new ATOM 0 HA3 GLY A 19 5.516 -9.752 -3.778 1.00 0.00 H new ATOM 232 N LYS A 20 3.882 -7.201 -2.685 1.00 0.00 N ATOM 233 CA LYS A 20 2.679 -6.765 -1.985 1.00 0.00 C ATOM 234 C LYS A 20 1.483 -6.728 -2.931 1.00 0.00 C ATOM 235 O LYS A 20 1.585 -7.126 -4.091 1.00 0.00 O ATOM 236 CB LYS A 20 2.897 -5.382 -1.368 1.00 0.00 C ATOM 237 CG LYS A 20 3.369 -5.428 0.075 1.00 0.00 C ATOM 238 CD LYS A 20 2.912 -4.203 0.850 1.00 0.00 C ATOM 239 CE LYS A 20 2.821 -4.489 2.342 1.00 0.00 C ATOM 240 NZ LYS A 20 1.739 -5.464 2.654 1.00 0.00 N ATOM 0 H LYS A 20 4.649 -6.529 -2.664 1.00 0.00 H new ATOM 0 HA LYS A 20 2.470 -7.482 -1.191 1.00 0.00 H new ATOM 0 HB2 LYS A 20 3.630 -4.839 -1.964 1.00 0.00 H new ATOM 0 HB3 LYS A 20 1.965 -4.819 -1.419 1.00 0.00 H new ATOM 0 HG2 LYS A 20 2.986 -6.328 0.556 1.00 0.00 H new ATOM 0 HG3 LYS A 20 4.457 -5.491 0.101 1.00 0.00 H new ATOM 0 HD2 LYS A 20 3.608 -3.382 0.678 1.00 0.00 H new ATOM 0 HD3 LYS A 20 1.939 -3.879 0.480 1.00 0.00 H new ATOM 0 HE2 LYS A 20 3.775 -4.879 2.696 1.00 0.00 H new ATOM 0 HE3 LYS A 20 2.638 -3.559 2.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.431 -5.337 3.639 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 0.933 -5.304 2.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.096 -6.432 2.525 1.00 0.00 H new ATOM 254 N ALA A 21 0.351 -6.248 -2.427 1.00 0.00 N ATOM 255 CA ALA A 21 -0.863 -6.156 -3.229 1.00 0.00 C ATOM 256 C ALA A 21 -1.763 -5.028 -2.735 1.00 0.00 C ATOM 257 O ALA A 21 -1.678 -4.614 -1.579 1.00 0.00 O ATOM 258 CB ALA A 21 -1.613 -7.480 -3.205 1.00 0.00 C ATOM 0 H ALA A 21 0.249 -5.917 -1.468 1.00 0.00 H new ATOM 0 HA ALA A 21 -0.574 -5.933 -4.256 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -2.517 -7.397 -3.808 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -0.977 -8.266 -3.612 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -1.883 -7.727 -2.178 1.00 0.00 H new ATOM 264 N PHE A 22 -2.623 -4.534 -3.619 1.00 0.00 N ATOM 265 CA PHE A 22 -3.538 -3.452 -3.273 1.00 0.00 C ATOM 266 C PHE A 22 -4.771 -3.474 -4.172 1.00 0.00 C ATOM 267 O PHE A 22 -4.688 -3.823 -5.349 1.00 0.00 O ATOM 268 CB PHE A 22 -2.830 -2.100 -3.392 1.00 0.00 C ATOM 269 CG PHE A 22 -1.554 -2.020 -2.603 1.00 0.00 C ATOM 270 CD1 PHE A 22 -0.414 -2.678 -3.036 1.00 0.00 C ATOM 271 CD2 PHE A 22 -1.495 -1.287 -1.429 1.00 0.00 C ATOM 272 CE1 PHE A 22 0.761 -2.606 -2.313 1.00 0.00 C ATOM 273 CE2 PHE A 22 -0.322 -1.211 -0.702 1.00 0.00 C ATOM 274 CZ PHE A 22 0.807 -1.873 -1.144 1.00 0.00 C ATOM 0 H PHE A 22 -2.706 -4.865 -4.580 1.00 0.00 H new ATOM 0 HA PHE A 22 -3.860 -3.597 -2.242 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -2.612 -1.904 -4.442 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -3.506 -1.314 -3.055 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -0.444 -3.254 -3.949 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.375 -0.769 -1.078 1.00 0.00 H new ATOM 0 HE1 PHE A 22 1.643 -3.123 -2.662 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.288 -0.635 0.211 1.00 0.00 H new ATOM 0 HZ PHE A 22 1.724 -1.817 -0.576 1.00 0.00 H new ATOM 284 N ALA A 23 -5.914 -3.099 -3.607 1.00 0.00 N ATOM 285 CA ALA A 23 -7.164 -3.074 -4.356 1.00 0.00 C ATOM 286 C ALA A 23 -7.173 -1.936 -5.371 1.00 0.00 C ATOM 287 O ALA A 23 -7.902 -1.982 -6.361 1.00 0.00 O ATOM 288 CB ALA A 23 -8.346 -2.946 -3.406 1.00 0.00 C ATOM 0 H ALA A 23 -6.000 -2.808 -2.633 1.00 0.00 H new ATOM 0 HA ALA A 23 -7.251 -4.013 -4.902 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -9.273 -2.929 -3.979 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -8.357 -3.795 -2.723 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -8.255 -2.022 -2.835 1.00 0.00 H new ATOM 294 N GLN A 24 -6.359 -0.916 -5.117 1.00 0.00 N ATOM 295 CA GLN A 24 -6.275 0.234 -6.009 1.00 0.00 C ATOM 296 C GLN A 24 -4.826 0.530 -6.382 1.00 0.00 C ATOM 297 O GLN A 24 -3.897 0.055 -5.730 1.00 0.00 O ATOM 298 CB GLN A 24 -6.906 1.463 -5.352 1.00 0.00 C ATOM 299 CG GLN A 24 -8.424 1.486 -5.434 1.00 0.00 C ATOM 300 CD GLN A 24 -9.060 2.223 -4.272 1.00 0.00 C ATOM 301 OE1 GLN A 24 -8.947 3.444 -4.160 1.00 0.00 O ATOM 302 NE2 GLN A 24 -9.734 1.484 -3.399 1.00 0.00 N ATOM 0 H GLN A 24 -5.749 -0.863 -4.301 1.00 0.00 H new ATOM 0 HA GLN A 24 -6.824 -0.005 -6.920 1.00 0.00 H new ATOM 0 HB2 GLN A 24 -6.607 1.498 -4.305 1.00 0.00 H new ATOM 0 HB3 GLN A 24 -6.511 2.361 -5.827 1.00 0.00 H new ATOM 0 HG2 GLN A 24 -8.726 1.959 -6.368 1.00 0.00 H new ATOM 0 HG3 GLN A 24 -8.798 0.463 -5.459 1.00 0.00 H new ATOM 0 HE21 GLN A 24 -9.802 0.475 -3.530 1.00 0.00 H new ATOM 0 HE22 GLN A 24 -10.183 1.925 -2.597 1.00 0.00 H new ATOM 311 N LYS A 25 -4.641 1.317 -7.436 1.00 0.00 N ATOM 312 CA LYS A 25 -3.305 1.678 -7.897 1.00 0.00 C ATOM 313 C LYS A 25 -2.657 2.685 -6.953 1.00 0.00 C ATOM 314 O LYS A 25 -1.609 2.416 -6.367 1.00 0.00 O ATOM 315 CB LYS A 25 -3.371 2.258 -9.312 1.00 0.00 C ATOM 316 CG LYS A 25 -3.213 1.215 -10.405 1.00 0.00 C ATOM 317 CD LYS A 25 -1.761 1.069 -10.831 1.00 0.00 C ATOM 318 CE LYS A 25 -0.881 0.632 -9.670 1.00 0.00 C ATOM 319 NZ LYS A 25 0.424 0.088 -10.138 1.00 0.00 N ATOM 0 H LYS A 25 -5.400 1.718 -7.988 1.00 0.00 H new ATOM 0 HA LYS A 25 -2.696 0.774 -7.909 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -4.326 2.767 -9.443 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -2.590 3.011 -9.424 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -3.587 0.255 -10.050 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -3.820 1.495 -11.266 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -1.689 0.340 -11.638 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -1.399 2.018 -11.226 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -0.705 1.480 -9.008 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -1.402 -0.126 -9.085 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 1.158 0.287 -9.428 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 0.343 -0.940 -10.274 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 0.684 0.537 -11.040 1.00 0.00 H new ATOM 333 N ALA A 26 -3.290 3.845 -6.808 1.00 0.00 N ATOM 334 CA ALA A 26 -2.776 4.891 -5.932 1.00 0.00 C ATOM 335 C ALA A 26 -2.237 4.303 -4.633 1.00 0.00 C ATOM 336 O ALA A 26 -1.231 4.770 -4.100 1.00 0.00 O ATOM 337 CB ALA A 26 -3.863 5.915 -5.639 1.00 0.00 C ATOM 0 H ALA A 26 -4.159 4.084 -7.286 1.00 0.00 H new ATOM 0 HA ALA A 26 -1.952 5.388 -6.445 1.00 0.00 H new ATOM 0 HB1 ALA A 26 -3.466 6.690 -4.984 1.00 0.00 H new ATOM 0 HB2 ALA A 26 -4.199 6.366 -6.573 1.00 0.00 H new ATOM 0 HB3 ALA A 26 -4.704 5.423 -5.150 1.00 0.00 H new ATOM 343 N ASN A 27 -2.912 3.276 -4.128 1.00 0.00 N ATOM 344 CA ASN A 27 -2.501 2.625 -2.890 1.00 0.00 C ATOM 345 C ASN A 27 -1.212 1.834 -3.093 1.00 0.00 C ATOM 346 O ASN A 27 -0.367 1.763 -2.200 1.00 0.00 O ATOM 347 CB ASN A 27 -3.607 1.696 -2.385 1.00 0.00 C ATOM 348 CG ASN A 27 -3.512 1.441 -0.893 1.00 0.00 C ATOM 349 OD1 ASN A 27 -2.742 2.093 -0.188 1.00 0.00 O ATOM 350 ND2 ASN A 27 -4.297 0.488 -0.405 1.00 0.00 N ATOM 0 H ASN A 27 -3.747 2.876 -4.557 1.00 0.00 H new ATOM 0 HA ASN A 27 -2.318 3.400 -2.146 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -4.578 2.134 -2.615 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -3.551 0.746 -2.917 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -4.277 0.271 0.592 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -4.920 -0.027 -1.027 1.00 0.00 H new ATOM 357 N LEU A 28 -1.068 1.242 -4.273 1.00 0.00 N ATOM 358 CA LEU A 28 0.119 0.457 -4.596 1.00 0.00 C ATOM 359 C LEU A 28 1.260 1.359 -5.055 1.00 0.00 C ATOM 360 O LEU A 28 2.338 1.367 -4.459 1.00 0.00 O ATOM 361 CB LEU A 28 -0.204 -0.570 -5.683 1.00 0.00 C ATOM 362 CG LEU A 28 0.992 -1.133 -6.451 1.00 0.00 C ATOM 363 CD1 LEU A 28 1.891 -1.935 -5.523 1.00 0.00 C ATOM 364 CD2 LEU A 28 0.521 -1.993 -7.615 1.00 0.00 C ATOM 0 H LEU A 28 -1.758 1.290 -5.022 1.00 0.00 H new ATOM 0 HA LEU A 28 0.435 -0.066 -3.693 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.738 -1.401 -5.222 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -0.886 -0.110 -6.398 1.00 0.00 H new ATOM 0 HG LEU A 28 1.568 -0.299 -6.851 1.00 0.00 H new ATOM 0 HD11 LEU A 28 2.737 -2.328 -6.086 1.00 0.00 H new ATOM 0 HD12 LEU A 28 2.256 -1.291 -4.723 1.00 0.00 H new ATOM 0 HD13 LEU A 28 1.325 -2.762 -5.093 1.00 0.00 H new ATOM 0 HD21 LEU A 28 1.385 -2.385 -8.151 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -0.078 -2.821 -7.236 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -0.082 -1.389 -8.293 1.00 0.00 H new ATOM 376 N THR A 29 1.016 2.119 -6.118 1.00 0.00 N ATOM 377 CA THR A 29 2.022 3.025 -6.657 1.00 0.00 C ATOM 378 C THR A 29 2.725 3.792 -5.542 1.00 0.00 C ATOM 379 O THR A 29 3.935 4.010 -5.594 1.00 0.00 O ATOM 380 CB THR A 29 1.401 4.031 -7.644 1.00 0.00 C ATOM 381 OG1 THR A 29 0.994 3.356 -8.840 1.00 0.00 O ATOM 382 CG2 THR A 29 2.393 5.132 -7.990 1.00 0.00 C ATOM 0 H THR A 29 0.130 2.125 -6.623 1.00 0.00 H new ATOM 0 HA THR A 29 2.750 2.410 -7.186 1.00 0.00 H new ATOM 0 HB THR A 29 0.531 4.484 -7.168 1.00 0.00 H new ATOM 0 HG1 THR A 29 0.599 4.002 -9.462 1.00 0.00 H new ATOM 0 HG21 THR A 29 1.932 5.831 -8.688 1.00 0.00 H new ATOM 0 HG22 THR A 29 2.679 5.662 -7.082 1.00 0.00 H new ATOM 0 HG23 THR A 29 3.279 4.693 -8.448 1.00 0.00 H new ATOM 390 N GLN A 30 1.958 4.199 -4.536 1.00 0.00 N ATOM 391 CA GLN A 30 2.508 4.942 -3.408 1.00 0.00 C ATOM 392 C GLN A 30 3.417 4.055 -2.564 1.00 0.00 C ATOM 393 O GLN A 30 4.382 4.531 -1.963 1.00 0.00 O ATOM 394 CB GLN A 30 1.380 5.508 -2.544 1.00 0.00 C ATOM 395 CG GLN A 30 0.678 4.458 -1.697 1.00 0.00 C ATOM 396 CD GLN A 30 -0.032 5.055 -0.499 1.00 0.00 C ATOM 397 OE1 GLN A 30 -0.784 6.022 -0.626 1.00 0.00 O ATOM 398 NE2 GLN A 30 0.203 4.481 0.675 1.00 0.00 N ATOM 0 H GLN A 30 0.954 4.027 -4.479 1.00 0.00 H new ATOM 0 HA GLN A 30 3.101 5.767 -3.803 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.787 6.279 -1.889 1.00 0.00 H new ATOM 0 HB3 GLN A 30 0.647 5.992 -3.189 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -0.044 3.923 -2.313 1.00 0.00 H new ATOM 0 HG3 GLN A 30 1.409 3.726 -1.354 1.00 0.00 H new ATOM 0 HE21 GLN A 30 0.833 3.681 0.735 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -0.247 4.840 1.517 1.00 0.00 H new ATOM 407 N HIS A 31 3.103 2.764 -2.521 1.00 0.00 N ATOM 408 CA HIS A 31 3.892 1.811 -1.749 1.00 0.00 C ATOM 409 C HIS A 31 5.264 1.603 -2.382 1.00 0.00 C ATOM 410 O HIS A 31 6.279 1.564 -1.687 1.00 0.00 O ATOM 411 CB HIS A 31 3.157 0.474 -1.646 1.00 0.00 C ATOM 412 CG HIS A 31 4.073 -0.708 -1.559 1.00 0.00 C ATOM 413 ND1 HIS A 31 4.474 -1.262 -0.362 1.00 0.00 N ATOM 414 CD2 HIS A 31 4.665 -1.443 -2.530 1.00 0.00 C ATOM 415 CE1 HIS A 31 5.275 -2.286 -0.600 1.00 0.00 C ATOM 416 NE2 HIS A 31 5.406 -2.417 -1.908 1.00 0.00 N ATOM 0 H HIS A 31 2.308 2.354 -3.011 1.00 0.00 H new ATOM 0 HA HIS A 31 4.031 2.219 -0.748 1.00 0.00 H new ATOM 0 HB2 HIS A 31 2.513 0.490 -0.767 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.508 0.357 -2.514 1.00 0.00 H new ATOM 0 HD2 HIS A 31 4.572 -1.291 -3.595 1.00 0.00 H new ATOM 0 HE1 HIS A 31 5.743 -2.909 0.148 1.00 0.00 H new ATOM 0 HE2 HIS A 31 5.967 -3.127 -2.379 1.00 0.00 H new ATOM 424 N GLN A 32 5.287 1.469 -3.704 1.00 0.00 N ATOM 425 CA GLN A 32 6.534 1.263 -4.430 1.00 0.00 C ATOM 426 C GLN A 32 7.562 2.327 -4.059 1.00 0.00 C ATOM 427 O GLN A 32 8.765 2.126 -4.223 1.00 0.00 O ATOM 428 CB GLN A 32 6.281 1.286 -5.939 1.00 0.00 C ATOM 429 CG GLN A 32 5.126 0.399 -6.376 1.00 0.00 C ATOM 430 CD GLN A 32 5.205 0.019 -7.841 1.00 0.00 C ATOM 431 OE1 GLN A 32 5.940 0.632 -8.615 1.00 0.00 O ATOM 432 NE2 GLN A 32 4.445 -0.999 -8.230 1.00 0.00 N ATOM 0 H GLN A 32 4.456 1.499 -4.294 1.00 0.00 H new ATOM 0 HA GLN A 32 6.930 0.287 -4.150 1.00 0.00 H new ATOM 0 HB2 GLN A 32 6.079 2.311 -6.249 1.00 0.00 H new ATOM 0 HB3 GLN A 32 7.187 0.969 -6.456 1.00 0.00 H new ATOM 0 HG2 GLN A 32 5.119 -0.507 -5.769 1.00 0.00 H new ATOM 0 HG3 GLN A 32 4.185 0.916 -6.189 1.00 0.00 H new ATOM 0 HE21 GLN A 32 3.850 -1.479 -7.554 1.00 0.00 H new ATOM 0 HE22 GLN A 32 4.456 -1.301 -9.204 1.00 0.00 H new ATOM 441 N ARG A 33 7.079 3.459 -3.558 1.00 0.00 N ATOM 442 CA ARG A 33 7.956 4.556 -3.164 1.00 0.00 C ATOM 443 C ARG A 33 8.942 4.105 -2.091 1.00 0.00 C ATOM 444 O ARG A 33 9.964 4.753 -1.862 1.00 0.00 O ATOM 445 CB ARG A 33 7.131 5.737 -2.650 1.00 0.00 C ATOM 446 CG ARG A 33 6.005 6.147 -3.586 1.00 0.00 C ATOM 447 CD ARG A 33 6.542 6.671 -4.908 1.00 0.00 C ATOM 448 NE ARG A 33 7.043 8.038 -4.793 1.00 0.00 N ATOM 449 CZ ARG A 33 7.239 8.839 -5.834 1.00 0.00 C ATOM 450 NH1 ARG A 33 6.977 8.413 -7.061 1.00 0.00 N ATOM 451 NH2 ARG A 33 7.697 10.071 -5.647 1.00 0.00 N ATOM 0 H ARG A 33 6.086 3.641 -3.415 1.00 0.00 H new ATOM 0 HA ARG A 33 8.520 4.871 -4.042 1.00 0.00 H new ATOM 0 HB2 ARG A 33 6.709 5.479 -1.679 1.00 0.00 H new ATOM 0 HB3 ARG A 33 7.791 6.590 -2.494 1.00 0.00 H new ATOM 0 HG2 ARG A 33 5.354 5.292 -3.770 1.00 0.00 H new ATOM 0 HG3 ARG A 33 5.396 6.915 -3.109 1.00 0.00 H new ATOM 0 HD2 ARG A 33 7.343 6.020 -5.257 1.00 0.00 H new ATOM 0 HD3 ARG A 33 5.753 6.636 -5.659 1.00 0.00 H new ATOM 0 HE ARG A 33 7.254 8.397 -3.862 1.00 0.00 H new ATOM 0 HH11 ARG A 33 6.624 7.467 -7.208 1.00 0.00 H new ATOM 0 HH12 ARG A 33 7.129 9.031 -7.859 1.00 0.00 H new ATOM 0 HH21 ARG A 33 7.898 10.402 -4.704 1.00 0.00 H new ATOM 0 HH22 ARG A 33 7.847 10.686 -6.447 1.00 0.00 H new ATOM 465 N ILE A 34 8.629 2.992 -1.437 1.00 0.00 N ATOM 466 CA ILE A 34 9.488 2.454 -0.389 1.00 0.00 C ATOM 467 C ILE A 34 10.740 1.815 -0.978 1.00 0.00 C ATOM 468 O ILE A 34 11.829 1.919 -0.412 1.00 0.00 O ATOM 469 CB ILE A 34 8.746 1.411 0.467 1.00 0.00 C ATOM 470 CG1 ILE A 34 8.650 0.080 -0.282 1.00 0.00 C ATOM 471 CG2 ILE A 34 7.360 1.918 0.837 1.00 0.00 C ATOM 472 CD1 ILE A 34 8.031 -1.031 0.537 1.00 0.00 C ATOM 0 H ILE A 34 7.787 2.445 -1.614 1.00 0.00 H new ATOM 0 HA ILE A 34 9.776 3.293 0.245 1.00 0.00 H new ATOM 0 HB ILE A 34 9.309 1.250 1.386 1.00 0.00 H new ATOM 0 HG12 ILE A 34 8.061 0.224 -1.188 1.00 0.00 H new ATOM 0 HG13 ILE A 34 9.649 -0.224 -0.596 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.848 1.169 1.442 1.00 0.00 H new ATOM 0 HG22 ILE A 34 7.451 2.844 1.405 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.786 2.105 -0.071 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.995 -1.944 -0.057 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.632 -1.203 1.430 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.020 -0.748 0.829 1.00 0.00 H new ATOM 484 N HIS A 35 10.579 1.154 -2.120 1.00 0.00 N ATOM 485 CA HIS A 35 11.697 0.499 -2.789 1.00 0.00 C ATOM 486 C HIS A 35 12.503 1.502 -3.610 1.00 0.00 C ATOM 487 O HIS A 35 13.732 1.529 -3.545 1.00 0.00 O ATOM 488 CB HIS A 35 11.191 -0.627 -3.692 1.00 0.00 C ATOM 489 CG HIS A 35 10.290 -1.597 -2.991 1.00 0.00 C ATOM 490 ND1 HIS A 35 10.709 -2.395 -1.948 1.00 0.00 N ATOM 491 CD2 HIS A 35 8.985 -1.894 -3.189 1.00 0.00 C ATOM 492 CE1 HIS A 35 9.701 -3.142 -1.535 1.00 0.00 C ATOM 493 NE2 HIS A 35 8.642 -2.857 -2.272 1.00 0.00 N ATOM 0 H HIS A 35 9.685 1.058 -2.601 1.00 0.00 H new ATOM 0 HA HIS A 35 12.348 0.076 -2.024 1.00 0.00 H new ATOM 0 HB2 HIS A 35 10.656 -0.192 -4.536 1.00 0.00 H new ATOM 0 HB3 HIS A 35 12.046 -1.167 -4.100 1.00 0.00 H new ATOM 0 HD1 HIS A 35 11.651 -2.407 -1.556 1.00 0.00 H new ATOM 0 HD2 HIS A 35 8.334 -1.455 -3.931 1.00 0.00 H new ATOM 0 HE1 HIS A 35 9.736 -3.863 -0.732 1.00 0.00 H new