USER MOD reduce.3.24.130724 H: found=0, std=0, add=210, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 206 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 27 ASN : amide:sc= -2.8 K(o=-3.3,f=-4.7) USER MOD Set 1.2: A 30 LYS NZ :NH3+ -126:sc= -0.539 (180deg=-3.58!) USER MOD Set 2.1: A 15 CYS SG : rot 90:sc= -1.08 USER MOD Set 2.2: A 18 CYS SG : rot -54:sc= 0.0452 USER MOD Set 2.3: A 31 HIS : no HE2:sc= -0.957 X(o=-4.2,f=-4.1) USER MOD Set 2.4: A 35 HIS : no HD1:sc= -2.25! K(o=-4.2!,f=-6.1) USER MOD Single : A 13 TYR OH : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0.0203 USER MOD Single : A 26 SER OG : rot 180:sc= 0 USER MOD Single : A 32 GLN : amide:sc= -0.167 K(o=-0.17,f=-2!) USER MOD Single : A 33 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 36 THR OG1 : rot 180:sc=-0.00265 USER MOD ----------------------------------------------------------------- ATOM 124 N PRO A 12 -9.895 -0.756 -5.466 1.00 0.00 N ATOM 125 CA PRO A 12 -9.976 -0.501 -6.908 1.00 0.00 C ATOM 126 C PRO A 12 -8.775 0.283 -7.425 1.00 0.00 C ATOM 127 O PRO A 12 -8.708 0.627 -8.606 1.00 0.00 O ATOM 128 CB PRO A 12 -11.257 0.324 -7.052 1.00 0.00 C ATOM 129 CG PRO A 12 -11.434 0.982 -5.727 1.00 0.00 C ATOM 130 CD PRO A 12 -10.895 0.016 -4.709 1.00 0.00 C ATOM 0 HA PRO A 12 -9.982 -1.425 -7.486 1.00 0.00 H new ATOM 0 HB2 PRO A 12 -11.166 1.060 -7.851 1.00 0.00 H new ATOM 0 HB3 PRO A 12 -12.110 -0.309 -7.297 1.00 0.00 H new ATOM 0 HG2 PRO A 12 -10.898 1.930 -5.687 1.00 0.00 H new ATOM 0 HG3 PRO A 12 -12.485 1.202 -5.538 1.00 0.00 H new ATOM 0 HD2 PRO A 12 -10.445 0.534 -3.862 1.00 0.00 H new ATOM 0 HD3 PRO A 12 -11.680 -0.626 -4.310 1.00 0.00 H new ATOM 138 N TYR A 13 -7.829 0.564 -6.536 1.00 0.00 N ATOM 139 CA TYR A 13 -6.632 1.311 -6.903 1.00 0.00 C ATOM 140 C TYR A 13 -5.375 0.605 -6.402 1.00 0.00 C ATOM 141 O TYR A 13 -5.276 0.249 -5.227 1.00 0.00 O ATOM 142 CB TYR A 13 -6.695 2.729 -6.333 1.00 0.00 C ATOM 143 CG TYR A 13 -8.028 3.409 -6.550 1.00 0.00 C ATOM 144 CD1 TYR A 13 -8.439 3.786 -7.822 1.00 0.00 C ATOM 145 CD2 TYR A 13 -8.876 3.674 -5.481 1.00 0.00 C ATOM 146 CE1 TYR A 13 -9.656 4.409 -8.024 1.00 0.00 C ATOM 147 CE2 TYR A 13 -10.095 4.295 -5.674 1.00 0.00 C ATOM 148 CZ TYR A 13 -10.480 4.661 -6.947 1.00 0.00 C ATOM 149 OH TYR A 13 -11.693 5.280 -7.144 1.00 0.00 O ATOM 0 H TYR A 13 -7.868 0.286 -5.556 1.00 0.00 H new ATOM 0 HA TYR A 13 -6.588 1.366 -7.991 1.00 0.00 H new ATOM 0 HB2 TYR A 13 -6.485 2.692 -5.264 1.00 0.00 H new ATOM 0 HB3 TYR A 13 -5.910 3.331 -6.791 1.00 0.00 H new ATOM 0 HD1 TYR A 13 -7.797 3.589 -8.668 1.00 0.00 H new ATOM 0 HD2 TYR A 13 -8.577 3.390 -4.483 1.00 0.00 H new ATOM 0 HE1 TYR A 13 -9.960 4.697 -9.020 1.00 0.00 H new ATOM 0 HE2 TYR A 13 -10.743 4.493 -4.833 1.00 0.00 H new ATOM 0 HH TYR A 13 -12.151 5.383 -6.284 1.00 0.00 H new ATOM 159 N ILE A 14 -4.418 0.407 -7.302 1.00 0.00 N ATOM 160 CA ILE A 14 -3.167 -0.254 -6.952 1.00 0.00 C ATOM 161 C ILE A 14 -1.966 0.614 -7.314 1.00 0.00 C ATOM 162 O ILE A 14 -1.876 1.135 -8.426 1.00 0.00 O ATOM 163 CB ILE A 14 -3.033 -1.616 -7.659 1.00 0.00 C ATOM 164 CG1 ILE A 14 -4.217 -2.518 -7.304 1.00 0.00 C ATOM 165 CG2 ILE A 14 -1.720 -2.284 -7.278 1.00 0.00 C ATOM 166 CD1 ILE A 14 -4.354 -2.781 -5.821 1.00 0.00 C ATOM 0 H ILE A 14 -4.485 0.695 -8.278 1.00 0.00 H new ATOM 0 HA ILE A 14 -3.185 -0.413 -5.874 1.00 0.00 H new ATOM 0 HB ILE A 14 -3.035 -1.451 -8.736 1.00 0.00 H new ATOM 0 HG12 ILE A 14 -5.135 -2.059 -7.669 1.00 0.00 H new ATOM 0 HG13 ILE A 14 -4.107 -3.469 -7.825 1.00 0.00 H new ATOM 0 HG21 ILE A 14 -1.640 -3.245 -7.786 1.00 0.00 H new ATOM 0 HG22 ILE A 14 -0.888 -1.646 -7.576 1.00 0.00 H new ATOM 0 HG23 ILE A 14 -1.690 -2.440 -6.200 1.00 0.00 H new ATOM 0 HD11 ILE A 14 -5.214 -3.427 -5.644 1.00 0.00 H new ATOM 0 HD12 ILE A 14 -3.451 -3.269 -5.453 1.00 0.00 H new ATOM 0 HD13 ILE A 14 -4.496 -1.837 -5.296 1.00 0.00 H new ATOM 178 N CYS A 15 -1.045 0.763 -6.369 1.00 0.00 N ATOM 179 CA CYS A 15 0.152 1.567 -6.587 1.00 0.00 C ATOM 180 C CYS A 15 1.189 0.789 -7.393 1.00 0.00 C ATOM 181 O CYS A 15 2.168 0.287 -6.842 1.00 0.00 O ATOM 182 CB CYS A 15 0.751 2.001 -5.248 1.00 0.00 C ATOM 183 SG CYS A 15 2.136 3.175 -5.400 1.00 0.00 S ATOM 0 H CYS A 15 -1.104 0.337 -5.444 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.133 2.453 -7.154 1.00 0.00 H new ATOM 0 HB2 CYS A 15 -0.032 2.456 -4.642 1.00 0.00 H new ATOM 0 HB3 CYS A 15 1.095 1.116 -4.712 1.00 0.00 H new ATOM 0 HG CYS A 15 1.677 4.391 -5.388 1.00 0.00 H new ATOM 188 N ALA A 16 0.967 0.696 -8.700 1.00 0.00 N ATOM 189 CA ALA A 16 1.883 -0.017 -9.581 1.00 0.00 C ATOM 190 C ALA A 16 3.328 0.152 -9.125 1.00 0.00 C ATOM 191 O ALA A 16 4.072 -0.822 -9.020 1.00 0.00 O ATOM 192 CB ALA A 16 1.720 0.467 -11.015 1.00 0.00 C ATOM 0 H ALA A 16 0.161 1.106 -9.172 1.00 0.00 H new ATOM 0 HA ALA A 16 1.638 -1.078 -9.537 1.00 0.00 H new ATOM 0 HB1 ALA A 16 2.410 -0.074 -11.662 1.00 0.00 H new ATOM 0 HB2 ALA A 16 0.697 0.288 -11.345 1.00 0.00 H new ATOM 0 HB3 ALA A 16 1.936 1.534 -11.066 1.00 0.00 H new ATOM 198 N GLU A 17 3.717 1.394 -8.855 1.00 0.00 N ATOM 199 CA GLU A 17 5.074 1.689 -8.411 1.00 0.00 C ATOM 200 C GLU A 17 5.618 0.562 -7.538 1.00 0.00 C ATOM 201 O GLU A 17 6.635 -0.054 -7.860 1.00 0.00 O ATOM 202 CB GLU A 17 5.106 3.009 -7.638 1.00 0.00 C ATOM 203 CG GLU A 17 5.023 4.238 -8.527 1.00 0.00 C ATOM 204 CD GLU A 17 6.380 4.675 -9.046 1.00 0.00 C ATOM 205 OE1 GLU A 17 7.209 3.793 -9.354 1.00 0.00 O ATOM 206 OE2 GLU A 17 6.612 5.898 -9.143 1.00 0.00 O ATOM 0 H GLU A 17 3.112 2.211 -8.936 1.00 0.00 H new ATOM 0 HA GLU A 17 5.706 1.778 -9.294 1.00 0.00 H new ATOM 0 HB2 GLU A 17 4.277 3.026 -6.931 1.00 0.00 H new ATOM 0 HB3 GLU A 17 6.025 3.056 -7.053 1.00 0.00 H new ATOM 0 HG2 GLU A 17 4.366 4.028 -9.371 1.00 0.00 H new ATOM 0 HG3 GLU A 17 4.571 5.057 -7.967 1.00 0.00 H new ATOM 213 N CYS A 18 4.934 0.297 -6.430 1.00 0.00 N ATOM 214 CA CYS A 18 5.347 -0.754 -5.508 1.00 0.00 C ATOM 215 C CYS A 18 4.399 -1.948 -5.584 1.00 0.00 C ATOM 216 O CYS A 18 4.834 -3.092 -5.709 1.00 0.00 O ATOM 217 CB CYS A 18 5.394 -0.217 -4.076 1.00 0.00 C ATOM 218 SG CYS A 18 3.837 0.545 -3.517 1.00 0.00 S ATOM 0 H CYS A 18 4.090 0.796 -6.149 1.00 0.00 H new ATOM 0 HA CYS A 18 6.344 -1.085 -5.798 1.00 0.00 H new ATOM 0 HB2 CYS A 18 5.649 -1.034 -3.401 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.194 0.520 -4.002 1.00 0.00 H new ATOM 0 HG CYS A 18 3.473 1.461 -4.365 1.00 0.00 H new ATOM 223 N GLY A 19 3.101 -1.671 -5.508 1.00 0.00 N ATOM 224 CA GLY A 19 2.112 -2.731 -5.570 1.00 0.00 C ATOM 225 C GLY A 19 1.197 -2.742 -4.362 1.00 0.00 C ATOM 226 O GLY A 19 0.751 -3.801 -3.920 1.00 0.00 O ATOM 0 H GLY A 19 2.717 -0.732 -5.405 1.00 0.00 H new ATOM 0 HA2 GLY A 19 1.514 -2.613 -6.474 1.00 0.00 H new ATOM 0 HA3 GLY A 19 2.619 -3.693 -5.646 1.00 0.00 H new ATOM 230 N LYS A 20 0.916 -1.560 -3.824 1.00 0.00 N ATOM 231 CA LYS A 20 0.048 -1.436 -2.659 1.00 0.00 C ATOM 232 C LYS A 20 -1.399 -1.202 -3.081 1.00 0.00 C ATOM 233 O LYS A 20 -1.672 -0.851 -4.228 1.00 0.00 O ATOM 234 CB LYS A 20 0.522 -0.287 -1.765 1.00 0.00 C ATOM 235 CG LYS A 20 0.215 -0.497 -0.292 1.00 0.00 C ATOM 236 CD LYS A 20 0.844 0.586 0.568 1.00 0.00 C ATOM 237 CE LYS A 20 0.650 0.303 2.050 1.00 0.00 C ATOM 238 NZ LYS A 20 1.767 -0.506 2.611 1.00 0.00 N ATOM 0 H LYS A 20 1.277 -0.674 -4.177 1.00 0.00 H new ATOM 0 HA LYS A 20 0.098 -2.369 -2.098 1.00 0.00 H new ATOM 0 HB2 LYS A 20 1.598 -0.161 -1.889 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.052 0.639 -2.097 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.865 -0.501 -0.141 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.585 -1.473 0.022 1.00 0.00 H new ATOM 0 HD2 LYS A 20 1.909 0.656 0.346 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.403 1.551 0.320 1.00 0.00 H new ATOM 0 HE2 LYS A 20 0.576 1.245 2.593 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -0.292 -0.226 2.199 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 1.598 -0.677 3.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 1.822 -1.416 2.110 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 2.663 0.009 2.492 1.00 0.00 H new ATOM 252 N ALA A 21 -2.322 -1.398 -2.145 1.00 0.00 N ATOM 253 CA ALA A 21 -3.741 -1.205 -2.420 1.00 0.00 C ATOM 254 C ALA A 21 -4.322 -0.094 -1.551 1.00 0.00 C ATOM 255 O ALA A 21 -4.010 0.007 -0.364 1.00 0.00 O ATOM 256 CB ALA A 21 -4.502 -2.503 -2.199 1.00 0.00 C ATOM 0 H ALA A 21 -2.113 -1.690 -1.190 1.00 0.00 H new ATOM 0 HA ALA A 21 -3.847 -0.908 -3.463 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -5.560 -2.345 -2.408 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -4.112 -3.272 -2.866 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -4.381 -2.824 -1.165 1.00 0.00 H new ATOM 262 N PHE A 22 -5.167 0.738 -2.150 1.00 0.00 N ATOM 263 CA PHE A 22 -5.790 1.843 -1.431 1.00 0.00 C ATOM 264 C PHE A 22 -7.282 1.924 -1.745 1.00 0.00 C ATOM 265 O PHE A 22 -7.693 1.810 -2.900 1.00 0.00 O ATOM 266 CB PHE A 22 -5.110 3.165 -1.795 1.00 0.00 C ATOM 267 CG PHE A 22 -3.769 3.347 -1.143 1.00 0.00 C ATOM 268 CD1 PHE A 22 -3.671 3.865 0.138 1.00 0.00 C ATOM 269 CD2 PHE A 22 -2.606 3.002 -1.812 1.00 0.00 C ATOM 270 CE1 PHE A 22 -2.439 4.034 0.741 1.00 0.00 C ATOM 271 CE2 PHE A 22 -1.371 3.168 -1.215 1.00 0.00 C ATOM 272 CZ PHE A 22 -1.287 3.686 0.063 1.00 0.00 C ATOM 0 H PHE A 22 -5.436 0.668 -3.131 1.00 0.00 H new ATOM 0 HA PHE A 22 -5.670 1.662 -0.363 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -4.989 3.217 -2.877 1.00 0.00 H new ATOM 0 HB3 PHE A 22 -5.761 3.991 -1.507 1.00 0.00 H new ATOM 0 HD1 PHE A 22 -4.568 4.140 0.672 1.00 0.00 H new ATOM 0 HD2 PHE A 22 -2.665 2.599 -2.812 1.00 0.00 H new ATOM 0 HE1 PHE A 22 -2.377 4.438 1.741 1.00 0.00 H new ATOM 0 HE2 PHE A 22 -0.472 2.893 -1.747 1.00 0.00 H new ATOM 0 HZ PHE A 22 -0.323 3.819 0.531 1.00 0.00 H new ATOM 282 N THR A 23 -8.089 2.119 -0.706 1.00 0.00 N ATOM 283 CA THR A 23 -9.534 2.213 -0.869 1.00 0.00 C ATOM 284 C THR A 23 -9.941 3.586 -1.393 1.00 0.00 C ATOM 285 O THR A 23 -10.839 3.700 -2.227 1.00 0.00 O ATOM 286 CB THR A 23 -10.267 1.945 0.459 1.00 0.00 C ATOM 287 OG1 THR A 23 -9.622 2.651 1.526 1.00 0.00 O ATOM 288 CG2 THR A 23 -10.294 0.457 0.772 1.00 0.00 C ATOM 0 H THR A 23 -7.766 2.215 0.257 1.00 0.00 H new ATOM 0 HA THR A 23 -9.820 1.451 -1.594 1.00 0.00 H new ATOM 0 HB THR A 23 -11.294 2.297 0.359 1.00 0.00 H new ATOM 0 HG1 THR A 23 -10.095 2.477 2.366 1.00 0.00 H new ATOM 0 HG21 THR A 23 -10.817 0.293 1.714 1.00 0.00 H new ATOM 0 HG22 THR A 23 -10.811 -0.074 -0.027 1.00 0.00 H new ATOM 0 HG23 THR A 23 -9.273 0.084 0.854 1.00 0.00 H new ATOM 296 N ILE A 24 -9.273 4.623 -0.900 1.00 0.00 N ATOM 297 CA ILE A 24 -9.565 5.988 -1.320 1.00 0.00 C ATOM 298 C ILE A 24 -8.594 6.449 -2.402 1.00 0.00 C ATOM 299 O ILE A 24 -7.384 6.504 -2.182 1.00 0.00 O ATOM 300 CB ILE A 24 -9.498 6.969 -0.135 1.00 0.00 C ATOM 301 CG1 ILE A 24 -10.487 6.552 0.956 1.00 0.00 C ATOM 302 CG2 ILE A 24 -9.786 8.387 -0.604 1.00 0.00 C ATOM 303 CD1 ILE A 24 -10.207 7.189 2.300 1.00 0.00 C ATOM 0 H ILE A 24 -8.526 4.544 -0.210 1.00 0.00 H new ATOM 0 HA ILE A 24 -10.579 5.985 -1.721 1.00 0.00 H new ATOM 0 HB ILE A 24 -8.492 6.943 0.283 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -11.496 6.816 0.641 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -10.461 5.468 1.064 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -9.735 9.069 0.245 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -9.047 8.681 -1.350 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -10.782 8.429 -1.044 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -10.946 6.849 3.025 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -9.210 6.904 2.637 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -10.262 8.274 2.207 1.00 0.00 H new ATOM 315 N ARG A 25 -9.133 6.781 -3.571 1.00 0.00 N ATOM 316 CA ARG A 25 -8.315 7.239 -4.687 1.00 0.00 C ATOM 317 C ARG A 25 -7.305 8.286 -4.228 1.00 0.00 C ATOM 318 O ARG A 25 -6.188 8.352 -4.740 1.00 0.00 O ATOM 319 CB ARG A 25 -9.200 7.818 -5.792 1.00 0.00 C ATOM 320 CG ARG A 25 -8.416 8.424 -6.945 1.00 0.00 C ATOM 321 CD ARG A 25 -9.340 8.920 -8.047 1.00 0.00 C ATOM 322 NE ARG A 25 -10.230 9.979 -7.578 1.00 0.00 N ATOM 323 CZ ARG A 25 -11.291 10.401 -8.257 1.00 0.00 C ATOM 324 NH1 ARG A 25 -11.593 9.857 -9.428 1.00 0.00 N ATOM 325 NH2 ARG A 25 -12.053 11.370 -7.765 1.00 0.00 N ATOM 0 H ARG A 25 -10.133 6.741 -3.769 1.00 0.00 H new ATOM 0 HA ARG A 25 -7.769 6.381 -5.080 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -9.847 7.030 -6.178 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -9.849 8.582 -5.364 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -7.808 9.251 -6.578 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -7.730 7.680 -7.351 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -8.744 9.290 -8.881 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -9.934 8.088 -8.424 1.00 0.00 H new ATOM 0 HE ARG A 25 -10.026 10.418 -6.680 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -11.010 9.112 -9.810 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -12.408 10.183 -9.947 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -11.824 11.791 -6.865 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -12.867 11.693 -8.287 1.00 0.00 H new ATOM 339 N SER A 26 -7.706 9.103 -3.259 1.00 0.00 N ATOM 340 CA SER A 26 -6.838 10.150 -2.733 1.00 0.00 C ATOM 341 C SER A 26 -5.752 9.558 -1.840 1.00 0.00 C ATOM 342 O SER A 26 -4.577 9.898 -1.965 1.00 0.00 O ATOM 343 CB SER A 26 -7.658 11.175 -1.948 1.00 0.00 C ATOM 344 OG SER A 26 -8.163 12.187 -2.802 1.00 0.00 O ATOM 0 H SER A 26 -8.627 9.060 -2.822 1.00 0.00 H new ATOM 0 HA SER A 26 -6.359 10.648 -3.576 1.00 0.00 H new ATOM 0 HB2 SER A 26 -8.485 10.675 -1.444 1.00 0.00 H new ATOM 0 HB3 SER A 26 -7.037 11.625 -1.173 1.00 0.00 H new ATOM 0 HG SER A 26 -8.685 12.829 -2.276 1.00 0.00 H new ATOM 350 N ASN A 27 -6.156 8.669 -0.938 1.00 0.00 N ATOM 351 CA ASN A 27 -5.219 8.029 -0.023 1.00 0.00 C ATOM 352 C ASN A 27 -3.984 7.531 -0.768 1.00 0.00 C ATOM 353 O ASN A 27 -2.886 7.486 -0.212 1.00 0.00 O ATOM 354 CB ASN A 27 -5.896 6.863 0.701 1.00 0.00 C ATOM 355 CG ASN A 27 -6.655 7.310 1.935 1.00 0.00 C ATOM 356 OD1 ASN A 27 -6.965 8.491 2.092 1.00 0.00 O ATOM 357 ND2 ASN A 27 -6.958 6.366 2.818 1.00 0.00 N ATOM 0 H ASN A 27 -7.126 8.376 -0.822 1.00 0.00 H new ATOM 0 HA ASN A 27 -4.904 8.770 0.711 1.00 0.00 H new ATOM 0 HB2 ASN A 27 -6.582 6.364 0.017 1.00 0.00 H new ATOM 0 HB3 ASN A 27 -5.142 6.130 0.988 1.00 0.00 H new ATOM 0 HD21 ASN A 27 -7.468 6.607 3.668 1.00 0.00 H new ATOM 0 HD22 ASN A 27 -6.681 5.399 2.647 1.00 0.00 H new ATOM 364 N LEU A 28 -4.171 7.160 -2.029 1.00 0.00 N ATOM 365 CA LEU A 28 -3.073 6.666 -2.853 1.00 0.00 C ATOM 366 C LEU A 28 -2.226 7.820 -3.380 1.00 0.00 C ATOM 367 O LEU A 28 -1.024 7.671 -3.600 1.00 0.00 O ATOM 368 CB LEU A 28 -3.616 5.841 -4.021 1.00 0.00 C ATOM 369 CG LEU A 28 -2.620 5.520 -5.136 1.00 0.00 C ATOM 370 CD1 LEU A 28 -1.573 4.531 -4.649 1.00 0.00 C ATOM 371 CD2 LEU A 28 -3.345 4.974 -6.357 1.00 0.00 C ATOM 0 H LEU A 28 -5.073 7.192 -2.504 1.00 0.00 H new ATOM 0 HA LEU A 28 -2.442 6.031 -2.231 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -4.005 4.902 -3.627 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -4.459 6.377 -4.457 1.00 0.00 H new ATOM 0 HG LEU A 28 -2.113 6.442 -5.421 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.873 4.315 -5.456 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -1.032 4.960 -3.805 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -2.062 3.608 -4.336 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.621 4.751 -7.141 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -3.879 4.063 -6.086 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -4.056 5.716 -6.720 1.00 0.00 H new ATOM 383 N ILE A 29 -2.862 8.970 -3.579 1.00 0.00 N ATOM 384 CA ILE A 29 -2.166 10.150 -4.078 1.00 0.00 C ATOM 385 C ILE A 29 -1.080 10.599 -3.106 1.00 0.00 C ATOM 386 O ILE A 29 0.044 10.900 -3.510 1.00 0.00 O ATOM 387 CB ILE A 29 -3.140 11.318 -4.317 1.00 0.00 C ATOM 388 CG1 ILE A 29 -4.209 10.920 -5.337 1.00 0.00 C ATOM 389 CG2 ILE A 29 -2.383 12.551 -4.789 1.00 0.00 C ATOM 390 CD1 ILE A 29 -3.672 10.754 -6.741 1.00 0.00 C ATOM 0 H ILE A 29 -3.857 9.110 -3.403 1.00 0.00 H new ATOM 0 HA ILE A 29 -1.708 9.869 -5.027 1.00 0.00 H new ATOM 0 HB ILE A 29 -3.635 11.557 -3.376 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -4.671 9.985 -5.021 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -4.993 11.677 -5.344 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -3.085 13.368 -4.954 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -1.656 12.844 -4.031 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -1.864 12.325 -5.721 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -4.485 10.472 -7.410 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -3.235 11.694 -7.077 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -2.909 9.976 -6.749 1.00 0.00 H new ATOM 402 N LYS A 30 -1.422 10.640 -1.823 1.00 0.00 N ATOM 403 CA LYS A 30 -0.476 11.049 -0.792 1.00 0.00 C ATOM 404 C LYS A 30 0.657 10.036 -0.660 1.00 0.00 C ATOM 405 O LYS A 30 1.774 10.385 -0.276 1.00 0.00 O ATOM 406 CB LYS A 30 -1.192 11.207 0.552 1.00 0.00 C ATOM 407 CG LYS A 30 -1.812 9.919 1.066 1.00 0.00 C ATOM 408 CD LYS A 30 -1.989 9.949 2.575 1.00 0.00 C ATOM 409 CE LYS A 30 -3.300 10.612 2.969 1.00 0.00 C ATOM 410 NZ LYS A 30 -4.429 9.642 2.986 1.00 0.00 N ATOM 0 H LYS A 30 -2.348 10.395 -1.472 1.00 0.00 H new ATOM 0 HA LYS A 30 -0.050 12.008 -1.085 1.00 0.00 H new ATOM 0 HB2 LYS A 30 -0.482 11.579 1.291 1.00 0.00 H new ATOM 0 HB3 LYS A 30 -1.972 11.961 0.452 1.00 0.00 H new ATOM 0 HG2 LYS A 30 -2.779 9.764 0.588 1.00 0.00 H new ATOM 0 HG3 LYS A 30 -1.181 9.075 0.789 1.00 0.00 H new ATOM 0 HD2 LYS A 30 -1.963 8.932 2.966 1.00 0.00 H new ATOM 0 HD3 LYS A 30 -1.157 10.487 3.029 1.00 0.00 H new ATOM 0 HE2 LYS A 30 -3.196 11.065 3.955 1.00 0.00 H new ATOM 0 HE3 LYS A 30 -3.524 11.418 2.270 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 -5.200 9.997 2.386 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 -4.103 8.723 2.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 -4.774 9.527 3.961 1.00 0.00 H new ATOM 424 N HIS A 31 0.363 8.780 -0.981 1.00 0.00 N ATOM 425 CA HIS A 31 1.358 7.717 -0.901 1.00 0.00 C ATOM 426 C HIS A 31 2.507 7.974 -1.871 1.00 0.00 C ATOM 427 O HIS A 31 3.677 7.872 -1.501 1.00 0.00 O ATOM 428 CB HIS A 31 0.714 6.363 -1.202 1.00 0.00 C ATOM 429 CG HIS A 31 1.702 5.244 -1.323 1.00 0.00 C ATOM 430 ND1 HIS A 31 2.228 4.583 -0.233 1.00 0.00 N ATOM 431 CD2 HIS A 31 2.259 4.669 -2.415 1.00 0.00 C ATOM 432 CE1 HIS A 31 3.067 3.651 -0.649 1.00 0.00 C ATOM 433 NE2 HIS A 31 3.103 3.682 -1.969 1.00 0.00 N ATOM 0 H HIS A 31 -0.556 8.474 -1.299 1.00 0.00 H new ATOM 0 HA HIS A 31 1.758 7.703 0.113 1.00 0.00 H new ATOM 0 HB2 HIS A 31 0.002 6.125 -0.412 1.00 0.00 H new ATOM 0 HB3 HIS A 31 0.147 6.438 -2.130 1.00 0.00 H new ATOM 0 HD1 HIS A 31 2.004 4.782 0.742 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.074 4.937 -3.445 1.00 0.00 H new ATOM 0 HE1 HIS A 31 3.628 2.978 -0.017 1.00 0.00 H new ATOM 441 N GLN A 32 2.165 8.307 -3.111 1.00 0.00 N ATOM 442 CA GLN A 32 3.170 8.577 -4.133 1.00 0.00 C ATOM 443 C GLN A 32 4.290 9.451 -3.579 1.00 0.00 C ATOM 444 O GLN A 32 5.403 9.460 -4.105 1.00 0.00 O ATOM 445 CB GLN A 32 2.526 9.258 -5.343 1.00 0.00 C ATOM 446 CG GLN A 32 1.692 8.318 -6.198 1.00 0.00 C ATOM 447 CD GLN A 32 0.632 9.045 -7.001 1.00 0.00 C ATOM 448 OE1 GLN A 32 0.353 10.220 -6.761 1.00 0.00 O ATOM 449 NE2 GLN A 32 0.035 8.349 -7.961 1.00 0.00 N ATOM 0 H GLN A 32 1.201 8.396 -3.432 1.00 0.00 H new ATOM 0 HA GLN A 32 3.599 7.625 -4.446 1.00 0.00 H new ATOM 0 HB2 GLN A 32 1.895 10.076 -4.996 1.00 0.00 H new ATOM 0 HB3 GLN A 32 3.309 9.699 -5.960 1.00 0.00 H new ATOM 0 HG2 GLN A 32 2.347 7.774 -6.878 1.00 0.00 H new ATOM 0 HG3 GLN A 32 1.213 7.578 -5.557 1.00 0.00 H new ATOM 0 HE21 GLN A 32 0.298 7.377 -8.125 1.00 0.00 H new ATOM 0 HE22 GLN A 32 -0.686 8.786 -8.534 1.00 0.00 H new ATOM 458 N LYS A 33 3.988 10.185 -2.513 1.00 0.00 N ATOM 459 CA LYS A 33 4.969 11.062 -1.886 1.00 0.00 C ATOM 460 C LYS A 33 6.267 10.313 -1.603 1.00 0.00 C ATOM 461 O LYS A 33 7.352 10.781 -1.950 1.00 0.00 O ATOM 462 CB LYS A 33 4.408 11.641 -0.584 1.00 0.00 C ATOM 463 CG LYS A 33 3.332 12.691 -0.800 1.00 0.00 C ATOM 464 CD LYS A 33 3.915 13.982 -1.349 1.00 0.00 C ATOM 465 CE LYS A 33 3.054 15.182 -0.984 1.00 0.00 C ATOM 466 NZ LYS A 33 3.855 16.435 -0.902 1.00 0.00 N ATOM 0 H LYS A 33 3.071 10.190 -2.066 1.00 0.00 H new ATOM 0 HA LYS A 33 5.184 11.877 -2.577 1.00 0.00 H new ATOM 0 HB2 LYS A 33 3.997 10.830 0.017 1.00 0.00 H new ATOM 0 HB3 LYS A 33 5.224 12.081 -0.011 1.00 0.00 H new ATOM 0 HG2 LYS A 33 2.581 12.307 -1.491 1.00 0.00 H new ATOM 0 HG3 LYS A 33 2.824 12.892 0.143 1.00 0.00 H new ATOM 0 HD2 LYS A 33 4.922 14.123 -0.957 1.00 0.00 H new ATOM 0 HD3 LYS A 33 4.002 13.911 -2.433 1.00 0.00 H new ATOM 0 HE2 LYS A 33 2.266 15.303 -1.727 1.00 0.00 H new ATOM 0 HE3 LYS A 33 2.565 15.000 -0.027 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 3.232 17.229 -0.651 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 4.591 16.329 -0.175 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 4.301 16.622 -1.822 1.00 0.00 H new ATOM 480 N ILE A 34 6.148 9.149 -0.974 1.00 0.00 N ATOM 481 CA ILE A 34 7.313 8.335 -0.648 1.00 0.00 C ATOM 482 C ILE A 34 8.046 7.894 -1.910 1.00 0.00 C ATOM 483 O ILE A 34 9.232 7.566 -1.870 1.00 0.00 O ATOM 484 CB ILE A 34 6.918 7.088 0.166 1.00 0.00 C ATOM 485 CG1 ILE A 34 6.080 6.137 -0.691 1.00 0.00 C ATOM 486 CG2 ILE A 34 6.155 7.493 1.418 1.00 0.00 C ATOM 487 CD1 ILE A 34 6.242 4.682 -0.313 1.00 0.00 C ATOM 0 H ILE A 34 5.257 8.748 -0.680 1.00 0.00 H new ATOM 0 HA ILE A 34 7.975 8.957 -0.046 1.00 0.00 H new ATOM 0 HB ILE A 34 7.826 6.568 0.470 1.00 0.00 H new ATOM 0 HG12 ILE A 34 5.029 6.412 -0.603 1.00 0.00 H new ATOM 0 HG13 ILE A 34 6.356 6.265 -1.738 1.00 0.00 H new ATOM 0 HG21 ILE A 34 5.883 6.601 1.983 1.00 0.00 H new ATOM 0 HG22 ILE A 34 6.783 8.135 2.035 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.251 8.033 1.135 1.00 0.00 H new ATOM 0 HD11 ILE A 34 5.619 4.066 -0.962 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.286 4.390 -0.428 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.938 4.539 0.724 1.00 0.00 H new ATOM 499 N HIS A 35 7.331 7.889 -3.031 1.00 0.00 N ATOM 500 CA HIS A 35 7.915 7.490 -4.307 1.00 0.00 C ATOM 501 C HIS A 35 8.602 8.672 -4.984 1.00 0.00 C ATOM 502 O HIS A 35 9.592 8.504 -5.697 1.00 0.00 O ATOM 503 CB HIS A 35 6.837 6.917 -5.228 1.00 0.00 C ATOM 504 CG HIS A 35 6.378 5.547 -4.832 1.00 0.00 C ATOM 505 ND1 HIS A 35 7.035 4.395 -5.211 1.00 0.00 N ATOM 506 CD2 HIS A 35 5.322 5.148 -4.085 1.00 0.00 C ATOM 507 CE1 HIS A 35 6.401 3.347 -4.716 1.00 0.00 C ATOM 508 NE2 HIS A 35 5.359 3.776 -4.028 1.00 0.00 N ATOM 0 H HIS A 35 6.348 8.156 -3.082 1.00 0.00 H new ATOM 0 HA HIS A 35 8.662 6.721 -4.111 1.00 0.00 H new ATOM 0 HB2 HIS A 35 5.980 7.591 -5.234 1.00 0.00 H new ATOM 0 HB3 HIS A 35 7.222 6.882 -6.247 1.00 0.00 H new ATOM 0 HD2 HIS A 35 4.587 5.789 -3.620 1.00 0.00 H new ATOM 0 HE1 HIS A 35 6.687 2.314 -4.851 1.00 0.00 H new ATOM 0 HE2 HIS A 35 4.690 3.185 -3.534 1.00 0.00 H new ATOM 516 N THR A 36 8.069 9.869 -4.757 1.00 0.00 N ATOM 517 CA THR A 36 8.630 11.079 -5.346 1.00 0.00 C ATOM 518 C THR A 36 9.610 11.752 -4.392 1.00 0.00 C ATOM 519 O THR A 36 9.529 11.577 -3.176 1.00 0.00 O ATOM 520 CB THR A 36 7.525 12.085 -5.721 1.00 0.00 C ATOM 521 OG1 THR A 36 6.673 12.320 -4.595 1.00 0.00 O ATOM 522 CG2 THR A 36 6.698 11.569 -6.890 1.00 0.00 C ATOM 0 H THR A 36 7.250 10.026 -4.170 1.00 0.00 H new ATOM 0 HA THR A 36 9.158 10.775 -6.250 1.00 0.00 H new ATOM 0 HB THR A 36 8.001 13.020 -6.017 1.00 0.00 H new ATOM 0 HG1 THR A 36 5.974 12.962 -4.842 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.924 12.296 -7.137 1.00 0.00 H new ATOM 0 HG22 THR A 36 7.344 11.419 -7.755 1.00 0.00 H new ATOM 0 HG23 THR A 36 6.232 10.622 -6.616 1.00 0.00 H new