USER MOD reduce.3.24.130724 H: found=0, std=0, add=168, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 170 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 18 ASN : amide:sc= 2.93 K(o=4.2,f=-9.3!) USER MOD Set 1.2: A 21 THR OG1 : rot 73:sc= 1.25 USER MOD Single : A 8 LYS NZ :NH3+ -170:sc= 0 (180deg=-0.0823) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 31:sc= 0.829 USER MOD Single : A 15 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 19 HIS : no HE2:sc= 0.854 K(o=0.85,f=-5.5!) USER MOD Single : A 22 ASN : amide:sc= 1.14 K(o=1.1,f=-0.053) USER MOD Single : A 24 SER OG : rot 27:sc= 0.645 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -7.123 -1.596 3.442 1.00 0.00 N ATOM 80 CA TRP A 6 -5.787 -1.096 3.123 1.00 0.00 C ATOM 81 C TRP A 6 -4.866 -0.967 4.341 1.00 0.00 C ATOM 82 O TRP A 6 -5.310 -0.852 5.482 1.00 0.00 O ATOM 83 CB TRP A 6 -5.879 0.262 2.425 1.00 0.00 C ATOM 84 CG TRP A 6 -6.615 0.358 1.126 1.00 0.00 C ATOM 85 CD1 TRP A 6 -7.952 0.462 0.988 1.00 0.00 C ATOM 86 CD2 TRP A 6 -6.071 0.539 -0.216 1.00 0.00 C ATOM 87 NE1 TRP A 6 -8.273 0.657 -0.337 1.00 0.00 N ATOM 88 CE2 TRP A 6 -7.144 0.777 -1.124 1.00 0.00 C ATOM 89 CE3 TRP A 6 -4.766 0.623 -0.733 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -6.921 1.148 -2.463 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -4.529 0.885 -2.094 1.00 0.00 C ATOM 92 CH2 TRP A 6 -5.605 1.158 -2.957 1.00 0.00 C ATOM 0 HA TRP A 6 -5.345 -1.842 2.463 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.346 0.959 3.121 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.862 0.615 2.254 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -8.665 0.401 1.797 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -9.227 0.707 -0.694 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.926 0.483 -0.069 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.748 1.421 -3.101 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.519 0.877 -2.477 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.421 1.375 -3.999 1.00 0.00 H new ATOM 103 N GLU A 7 -3.566 -0.913 4.056 1.00 0.00 N ATOM 104 CA GLU A 7 -2.486 -0.592 4.973 1.00 0.00 C ATOM 105 C GLU A 7 -1.480 0.363 4.303 1.00 0.00 C ATOM 106 O GLU A 7 -1.329 0.374 3.078 1.00 0.00 O ATOM 107 CB GLU A 7 -1.735 -1.876 5.318 1.00 0.00 C ATOM 108 CG GLU A 7 -2.448 -2.874 6.235 1.00 0.00 C ATOM 109 CD GLU A 7 -1.493 -4.037 6.516 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.506 -3.841 7.264 1.00 0.00 O ATOM 111 OE2 GLU A 7 -1.633 -5.096 5.865 1.00 0.00 O ATOM 0 H GLU A 7 -3.222 -1.106 3.115 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.911 -0.125 5.862 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -1.491 -2.387 4.386 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.790 -1.600 5.787 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.742 -2.390 7.167 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -3.361 -3.238 5.763 1.00 0.00 H new ATOM 118 N LYS A 8 -0.722 1.108 5.120 1.00 0.00 N ATOM 119 CA LYS A 8 0.428 1.902 4.665 1.00 0.00 C ATOM 120 C LYS A 8 1.728 1.083 4.692 1.00 0.00 C ATOM 121 O LYS A 8 1.962 0.282 5.604 1.00 0.00 O ATOM 122 CB LYS A 8 0.519 3.268 5.378 1.00 0.00 C ATOM 123 CG LYS A 8 0.141 3.340 6.870 1.00 0.00 C ATOM 124 CD LYS A 8 1.023 2.489 7.799 1.00 0.00 C ATOM 125 CE LYS A 8 0.673 2.697 9.279 1.00 0.00 C ATOM 126 NZ LYS A 8 1.024 4.057 9.758 1.00 0.00 N ATOM 0 H LYS A 8 -0.891 1.177 6.123 1.00 0.00 H new ATOM 0 HA LYS A 8 0.265 2.152 3.617 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.543 3.628 5.277 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.120 3.968 4.839 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.193 4.379 7.194 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.895 3.022 6.984 1.00 0.00 H new ATOM 0 HD2 LYS A 8 0.906 1.436 7.544 1.00 0.00 H new ATOM 0 HD3 LYS A 8 2.071 2.742 7.636 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -0.394 2.528 9.424 1.00 0.00 H new ATOM 0 HE3 LYS A 8 1.198 1.956 9.881 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 0.928 4.096 10.793 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 2.005 4.276 9.492 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.384 4.753 9.325 1.00 0.00 H new ATOM 140 N ARG A 9 2.568 1.274 3.671 1.00 0.00 N ATOM 141 CA ARG A 9 3.818 0.549 3.397 1.00 0.00 C ATOM 142 C ARG A 9 4.954 1.525 3.079 1.00 0.00 C ATOM 143 O ARG A 9 4.716 2.670 2.704 1.00 0.00 O ATOM 144 CB ARG A 9 3.644 -0.371 2.176 1.00 0.00 C ATOM 145 CG ARG A 9 2.579 -1.481 2.217 1.00 0.00 C ATOM 146 CD ARG A 9 2.868 -2.631 3.191 1.00 0.00 C ATOM 147 NE ARG A 9 2.558 -2.243 4.572 1.00 0.00 N ATOM 148 CZ ARG A 9 1.854 -2.907 5.473 1.00 0.00 C ATOM 149 NH1 ARG A 9 1.400 -4.126 5.321 1.00 0.00 N ATOM 150 NH2 ARG A 9 1.517 -2.293 6.571 1.00 0.00 N ATOM 0 H ARG A 9 2.383 1.986 2.965 1.00 0.00 H new ATOM 0 HA ARG A 9 4.059 -0.032 4.287 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.424 0.263 1.317 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.606 -0.846 1.984 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.621 -1.033 2.483 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.470 -1.895 1.214 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.277 -3.504 2.914 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.917 -2.919 3.117 1.00 0.00 H new ATOM 0 HE ARG A 9 2.934 -1.345 4.876 1.00 0.00 H new ATOM 0 HH11 ARG A 9 1.583 -4.634 4.456 1.00 0.00 H new ATOM 0 HH12 ARG A 9 0.863 -4.567 6.068 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.796 -1.323 6.719 1.00 0.00 H new ATOM 0 HH22 ARG A 9 0.974 -2.782 7.283 1.00 0.00 H new ATOM 164 N MET A 10 6.190 1.042 3.197 1.00 0.00 N ATOM 165 CA MET A 10 7.420 1.790 2.978 1.00 0.00 C ATOM 166 C MET A 10 8.121 1.409 1.665 1.00 0.00 C ATOM 167 O MET A 10 8.241 0.233 1.325 1.00 0.00 O ATOM 168 CB MET A 10 8.309 1.593 4.216 1.00 0.00 C ATOM 169 CG MET A 10 8.971 0.213 4.373 1.00 0.00 C ATOM 170 SD MET A 10 7.841 -1.182 4.661 1.00 0.00 S ATOM 171 CE MET A 10 9.039 -2.541 4.670 1.00 0.00 C ATOM 0 H MET A 10 6.366 0.072 3.460 1.00 0.00 H new ATOM 0 HA MET A 10 7.194 2.849 2.857 1.00 0.00 H new ATOM 0 HB2 MET A 10 9.095 2.348 4.195 1.00 0.00 H new ATOM 0 HB3 MET A 10 7.706 1.785 5.103 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.551 0.006 3.474 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.676 0.262 5.203 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.518 -3.484 4.836 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.557 -2.576 3.711 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.764 -2.382 5.468 1.00 0.00 H new ATOM 181 N SER A 11 8.626 2.414 0.948 1.00 0.00 N ATOM 182 CA SER A 11 9.446 2.283 -0.258 1.00 0.00 C ATOM 183 C SER A 11 10.595 3.297 -0.179 1.00 0.00 C ATOM 184 O SER A 11 10.457 4.437 -0.635 1.00 0.00 O ATOM 185 CB SER A 11 8.588 2.491 -1.517 1.00 0.00 C ATOM 186 OG SER A 11 8.041 3.792 -1.523 1.00 0.00 O ATOM 0 H SER A 11 8.467 3.388 1.205 1.00 0.00 H new ATOM 0 HA SER A 11 9.865 1.279 -0.322 1.00 0.00 H new ATOM 0 HB2 SER A 11 9.195 2.340 -2.409 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.788 1.752 -1.547 1.00 0.00 H new ATOM 0 HG SER A 11 8.653 4.406 -1.066 1.00 0.00 H new ATOM 206 N ARG A 13 10.009 7.004 0.943 1.00 0.00 N ATOM 207 CA ARG A 13 8.604 7.288 0.617 1.00 0.00 C ATOM 208 C ARG A 13 7.659 6.263 1.251 1.00 0.00 C ATOM 209 O ARG A 13 7.962 5.074 1.317 1.00 0.00 O ATOM 210 CB ARG A 13 8.465 7.376 -0.917 1.00 0.00 C ATOM 211 CG ARG A 13 7.062 7.668 -1.483 1.00 0.00 C ATOM 212 CD ARG A 13 6.426 8.951 -0.923 1.00 0.00 C ATOM 213 NE ARG A 13 5.601 9.652 -1.924 1.00 0.00 N ATOM 214 CZ ARG A 13 4.297 9.539 -2.156 1.00 0.00 C ATOM 215 NH1 ARG A 13 3.521 8.669 -1.551 1.00 0.00 N ATOM 216 NH2 ARG A 13 3.755 10.334 -3.042 1.00 0.00 N ATOM 0 HA ARG A 13 8.308 8.246 1.044 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.141 8.153 -1.273 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.811 6.434 -1.342 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.127 7.749 -2.568 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.408 6.823 -1.265 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.810 8.701 -0.059 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.212 9.619 -0.571 1.00 0.00 H new ATOM 0 HE ARG A 13 6.099 10.314 -2.520 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.913 8.031 -0.859 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.526 8.632 -1.773 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.331 11.017 -3.534 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.757 10.270 -3.241 1.00 0.00 H new ATOM 230 N VAL A 14 6.493 6.738 1.692 1.00 0.00 N ATOM 231 CA VAL A 14 5.361 5.914 2.131 1.00 0.00 C ATOM 232 C VAL A 14 4.397 5.731 0.952 1.00 0.00 C ATOM 233 O VAL A 14 4.188 6.665 0.174 1.00 0.00 O ATOM 234 CB VAL A 14 4.658 6.548 3.352 1.00 0.00 C ATOM 235 CG1 VAL A 14 3.510 5.683 3.893 1.00 0.00 C ATOM 236 CG2 VAL A 14 5.652 6.779 4.499 1.00 0.00 C ATOM 0 H VAL A 14 6.303 7.738 1.756 1.00 0.00 H new ATOM 0 HA VAL A 14 5.719 4.935 2.450 1.00 0.00 H new ATOM 0 HB VAL A 14 4.250 7.494 2.997 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.054 6.179 4.750 1.00 0.00 H new ATOM 0 HG12 VAL A 14 2.761 5.543 3.113 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.899 4.712 4.200 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.132 7.226 5.346 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.086 5.826 4.801 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.444 7.449 4.165 1.00 0.00 H new ATOM 246 N TYR A 15 3.794 4.547 0.837 1.00 0.00 N ATOM 247 CA TYR A 15 2.724 4.233 -0.112 1.00 0.00 C ATOM 248 C TYR A 15 1.593 3.454 0.579 1.00 0.00 C ATOM 249 O TYR A 15 1.702 3.089 1.752 1.00 0.00 O ATOM 250 CB TYR A 15 3.306 3.502 -1.336 1.00 0.00 C ATOM 251 CG TYR A 15 3.724 2.055 -1.142 1.00 0.00 C ATOM 252 CD1 TYR A 15 5.040 1.750 -0.745 1.00 0.00 C ATOM 253 CD2 TYR A 15 2.822 1.012 -1.439 1.00 0.00 C ATOM 254 CE1 TYR A 15 5.464 0.410 -0.674 1.00 0.00 C ATOM 255 CE2 TYR A 15 3.238 -0.330 -1.355 1.00 0.00 C ATOM 256 CZ TYR A 15 4.565 -0.632 -0.984 1.00 0.00 C ATOM 257 OH TYR A 15 4.966 -1.927 -0.889 1.00 0.00 O ATOM 0 H TYR A 15 4.046 3.751 1.423 1.00 0.00 H new ATOM 0 HA TYR A 15 2.275 5.157 -0.477 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.565 3.536 -2.135 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.175 4.062 -1.683 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.725 2.546 -0.494 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.809 1.244 -1.732 1.00 0.00 H new ATOM 0 HE1 TYR A 15 6.478 0.179 -0.382 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.543 -1.127 -1.574 1.00 0.00 H new ATOM 0 HH TYR A 15 4.225 -2.518 -1.137 1.00 0.00 H new ATOM 267 N TYR A 16 0.491 3.214 -0.133 1.00 0.00 N ATOM 268 CA TYR A 16 -0.707 2.554 0.386 1.00 0.00 C ATOM 269 C TYR A 16 -1.002 1.297 -0.438 1.00 0.00 C ATOM 270 O TYR A 16 -0.910 1.307 -1.667 1.00 0.00 O ATOM 271 CB TYR A 16 -1.862 3.561 0.335 1.00 0.00 C ATOM 272 CG TYR A 16 -3.005 3.402 1.324 1.00 0.00 C ATOM 273 CD1 TYR A 16 -2.771 3.430 2.714 1.00 0.00 C ATOM 274 CD2 TYR A 16 -4.326 3.372 0.846 1.00 0.00 C ATOM 275 CE1 TYR A 16 -3.855 3.434 3.616 1.00 0.00 C ATOM 276 CE2 TYR A 16 -5.413 3.403 1.740 1.00 0.00 C ATOM 277 CZ TYR A 16 -5.182 3.439 3.130 1.00 0.00 C ATOM 278 OH TYR A 16 -6.235 3.491 3.995 1.00 0.00 O ATOM 0 H TYR A 16 0.405 3.481 -1.114 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.565 2.234 1.418 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.440 4.557 0.473 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.285 3.530 -0.669 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.758 3.448 3.089 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.509 3.325 -0.217 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.671 3.433 4.680 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.424 3.399 1.361 1.00 0.00 H new ATOM 0 HH TYR A 16 -7.074 3.488 3.489 1.00 0.00 H new ATOM 288 N PHE A 17 -1.356 0.206 0.238 1.00 0.00 N ATOM 289 CA PHE A 17 -1.607 -1.099 -0.375 1.00 0.00 C ATOM 290 C PHE A 17 -2.828 -1.798 0.223 1.00 0.00 C ATOM 291 O PHE A 17 -3.130 -1.640 1.405 1.00 0.00 O ATOM 292 CB PHE A 17 -0.332 -1.948 -0.283 1.00 0.00 C ATOM 293 CG PHE A 17 -0.472 -3.310 0.377 1.00 0.00 C ATOM 294 CD1 PHE A 17 -0.583 -3.399 1.777 1.00 0.00 C ATOM 295 CD2 PHE A 17 -0.545 -4.480 -0.405 1.00 0.00 C ATOM 296 CE1 PHE A 17 -0.788 -4.644 2.396 1.00 0.00 C ATOM 297 CE2 PHE A 17 -0.720 -5.729 0.216 1.00 0.00 C ATOM 298 CZ PHE A 17 -0.840 -5.812 1.615 1.00 0.00 C ATOM 0 H PHE A 17 -1.479 0.203 1.250 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.853 -0.955 -1.427 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.054 -2.095 -1.292 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.419 -1.379 0.265 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.510 -2.505 2.379 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.467 -4.417 -1.480 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.905 -4.703 3.468 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.762 -6.627 -0.383 1.00 0.00 H new ATOM 0 HZ PHE A 17 -0.972 -6.773 2.089 1.00 0.00 H new ATOM 308 N ASN A 18 -3.531 -2.568 -0.605 1.00 0.00 N ATOM 309 CA ASN A 18 -4.753 -3.259 -0.207 1.00 0.00 C ATOM 310 C ASN A 18 -4.453 -4.691 0.258 1.00 0.00 C ATOM 311 O ASN A 18 -4.041 -5.533 -0.535 1.00 0.00 O ATOM 312 CB ASN A 18 -5.778 -3.199 -1.346 1.00 0.00 C ATOM 313 CG ASN A 18 -7.179 -3.434 -0.805 1.00 0.00 C ATOM 314 OD1 ASN A 18 -7.663 -4.557 -0.796 1.00 0.00 O ATOM 315 ND2 ASN A 18 -7.846 -2.418 -0.300 1.00 0.00 N ATOM 0 H ASN A 18 -3.266 -2.730 -1.577 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.192 -2.752 0.652 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.729 -2.228 -1.838 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.540 -3.951 -2.099 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.772 -2.565 0.102 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.437 -1.484 -0.310 1.00 0.00 H new ATOM 322 N HIS A 19 -4.726 -5.006 1.527 1.00 0.00 N ATOM 323 CA HIS A 19 -4.460 -6.322 2.120 1.00 0.00 C ATOM 324 C HIS A 19 -5.364 -7.424 1.539 1.00 0.00 C ATOM 325 O HIS A 19 -5.006 -8.596 1.604 1.00 0.00 O ATOM 326 CB HIS A 19 -4.588 -6.187 3.650 1.00 0.00 C ATOM 327 CG HIS A 19 -4.044 -7.350 4.450 1.00 0.00 C ATOM 328 ND1 HIS A 19 -2.939 -7.301 5.278 1.00 0.00 N ATOM 329 CD2 HIS A 19 -4.561 -8.614 4.537 1.00 0.00 C ATOM 330 CE1 HIS A 19 -2.775 -8.511 5.844 1.00 0.00 C ATOM 331 NE2 HIS A 19 -3.750 -9.330 5.400 1.00 0.00 N ATOM 0 H HIS A 19 -5.144 -4.345 2.182 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.448 -6.641 1.869 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -4.072 -5.279 3.962 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -5.641 -6.057 3.900 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -2.347 -6.485 5.434 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.438 -8.984 4.027 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -1.993 -8.781 6.538 1.00 0.00 H new ATOM 340 N ILE A 20 -6.519 -7.058 0.967 1.00 0.00 N ATOM 341 CA ILE A 20 -7.497 -7.994 0.391 1.00 0.00 C ATOM 342 C ILE A 20 -7.299 -8.143 -1.129 1.00 0.00 C ATOM 343 O ILE A 20 -7.373 -9.248 -1.659 1.00 0.00 O ATOM 344 CB ILE A 20 -8.936 -7.528 0.741 1.00 0.00 C ATOM 345 CG1 ILE A 20 -9.123 -7.381 2.274 1.00 0.00 C ATOM 346 CG2 ILE A 20 -9.978 -8.500 0.156 1.00 0.00 C ATOM 347 CD1 ILE A 20 -10.489 -6.823 2.697 1.00 0.00 C ATOM 0 H ILE A 20 -6.807 -6.082 0.890 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.340 -8.981 0.826 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.088 -6.547 0.292 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.983 -8.356 2.740 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -8.342 -6.727 2.662 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.980 -8.156 0.412 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.873 -8.537 -0.928 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -9.819 -9.496 0.570 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -10.533 -6.754 3.784 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.627 -5.832 2.264 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.278 -7.486 2.344 1.00 0.00 H new ATOM 359 N THR A 21 -7.023 -7.032 -1.818 1.00 0.00 N ATOM 360 CA THR A 21 -7.015 -6.920 -3.289 1.00 0.00 C ATOM 361 C THR A 21 -5.605 -6.790 -3.885 1.00 0.00 C ATOM 362 O THR A 21 -5.453 -6.763 -5.103 1.00 0.00 O ATOM 363 CB THR A 21 -7.902 -5.735 -3.745 1.00 0.00 C ATOM 364 OG1 THR A 21 -8.969 -5.485 -2.852 1.00 0.00 O ATOM 365 CG2 THR A 21 -8.537 -5.960 -5.119 1.00 0.00 C ATOM 0 H THR A 21 -6.790 -6.153 -1.356 1.00 0.00 H new ATOM 0 HA THR A 21 -7.426 -7.855 -3.669 1.00 0.00 H new ATOM 0 HB THR A 21 -7.215 -4.889 -3.777 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.620 -5.080 -2.031 1.00 0.00 H new ATOM 0 HG21 THR A 21 -9.147 -5.096 -5.384 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.753 -6.093 -5.865 1.00 0.00 H new ATOM 0 HG23 THR A 21 -9.164 -6.851 -5.088 1.00 0.00 H new ATOM 373 N ASN A 22 -4.568 -6.677 -3.047 1.00 0.00 N ATOM 374 CA ASN A 22 -3.137 -6.513 -3.354 1.00 0.00 C ATOM 375 C ASN A 22 -2.706 -5.277 -4.168 1.00 0.00 C ATOM 376 O ASN A 22 -1.510 -5.006 -4.243 1.00 0.00 O ATOM 377 CB ASN A 22 -2.515 -7.852 -3.812 1.00 0.00 C ATOM 378 CG ASN A 22 -2.190 -7.953 -5.300 1.00 0.00 C ATOM 379 OD1 ASN A 22 -1.067 -8.228 -5.688 1.00 0.00 O ATOM 380 ND2 ASN A 22 -3.151 -7.763 -6.180 1.00 0.00 N ATOM 0 H ASN A 22 -4.722 -6.700 -2.039 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.688 -6.241 -2.399 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -1.599 -8.019 -3.246 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -3.201 -8.658 -3.553 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -2.953 -7.846 -7.177 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -4.093 -7.533 -5.864 1.00 0.00 H new ATOM 387 N ALA A 23 -3.646 -4.496 -4.713 1.00 0.00 N ATOM 388 CA ALA A 23 -3.364 -3.228 -5.382 1.00 0.00 C ATOM 389 C ALA A 23 -2.560 -2.272 -4.479 1.00 0.00 C ATOM 390 O ALA A 23 -2.831 -2.161 -3.283 1.00 0.00 O ATOM 391 CB ALA A 23 -4.690 -2.600 -5.826 1.00 0.00 C ATOM 0 H ALA A 23 -4.638 -4.734 -4.700 1.00 0.00 H new ATOM 0 HA ALA A 23 -2.742 -3.416 -6.257 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.494 -1.652 -6.327 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.200 -3.275 -6.513 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.320 -2.426 -4.954 1.00 0.00 H new ATOM 397 N SER A 24 -1.570 -1.585 -5.060 1.00 0.00 N ATOM 398 CA SER A 24 -0.574 -0.784 -4.341 1.00 0.00 C ATOM 399 C SER A 24 -0.274 0.518 -5.087 1.00 0.00 C ATOM 400 O SER A 24 0.062 0.461 -6.272 1.00 0.00 O ATOM 401 CB SER A 24 0.724 -1.590 -4.208 1.00 0.00 C ATOM 402 OG SER A 24 1.261 -1.848 -5.492 1.00 0.00 O ATOM 0 H SER A 24 -1.436 -1.571 -6.071 1.00 0.00 H new ATOM 0 HA SER A 24 -0.975 -0.540 -3.357 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.446 -1.038 -3.606 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.529 -2.529 -3.690 1.00 0.00 H new ATOM 0 HG SER A 24 0.971 -1.149 -6.115 1.00 0.00 H new ATOM 408 N GLN A 25 -0.348 1.665 -4.406 1.00 0.00 N ATOM 409 CA GLN A 25 -0.248 2.992 -5.021 1.00 0.00 C ATOM 410 C GLN A 25 0.294 4.050 -4.046 1.00 0.00 C ATOM 411 O GLN A 25 0.123 3.945 -2.832 1.00 0.00 O ATOM 412 CB GLN A 25 -1.616 3.401 -5.607 1.00 0.00 C ATOM 413 CG GLN A 25 -2.815 3.178 -4.668 1.00 0.00 C ATOM 414 CD GLN A 25 -4.127 3.572 -5.340 1.00 0.00 C ATOM 415 OE1 GLN A 25 -4.743 2.788 -6.045 1.00 0.00 O ATOM 416 NE2 GLN A 25 -4.592 4.789 -5.155 1.00 0.00 N ATOM 0 H GLN A 25 -0.481 1.698 -3.395 1.00 0.00 H new ATOM 0 HA GLN A 25 0.477 2.934 -5.833 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.578 4.456 -5.880 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -1.784 2.840 -6.526 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -2.857 2.130 -4.371 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.680 3.762 -3.758 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.080 5.447 -4.567 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.464 5.075 -5.600 1.00 0.00 H new ATOM 425 N PHE A 26 0.956 5.083 -4.583 1.00 0.00 N ATOM 426 CA PHE A 26 1.611 6.131 -3.788 1.00 0.00 C ATOM 427 C PHE A 26 0.639 7.113 -3.120 1.00 0.00 C ATOM 428 O PHE A 26 0.996 7.699 -2.098 1.00 0.00 O ATOM 429 CB PHE A 26 2.623 6.873 -4.672 1.00 0.00 C ATOM 430 CG PHE A 26 3.853 6.048 -4.998 1.00 0.00 C ATOM 431 CD1 PHE A 26 4.799 5.785 -3.989 1.00 0.00 C ATOM 432 CD2 PHE A 26 4.048 5.528 -6.292 1.00 0.00 C ATOM 433 CE1 PHE A 26 5.929 4.996 -4.268 1.00 0.00 C ATOM 434 CE2 PHE A 26 5.182 4.742 -6.572 1.00 0.00 C ATOM 435 CZ PHE A 26 6.120 4.474 -5.559 1.00 0.00 C ATOM 0 H PHE A 26 1.053 5.216 -5.590 1.00 0.00 H new ATOM 0 HA PHE A 26 2.120 5.634 -2.962 1.00 0.00 H new ATOM 0 HB2 PHE A 26 2.135 7.168 -5.601 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.932 7.789 -4.169 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.656 6.190 -2.998 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.327 5.732 -7.070 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.650 4.791 -3.490 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.332 4.345 -7.565 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.987 3.867 -5.773 1.00 0.00 H new