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 Single : A 8 LYS NZ :NH3+ 150:sc= 2.43 (180deg=-0.0281) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot -55:sc= 1.02 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 18 ASN : amide:sc= 2.75 K(o=2.8,f=-8.8!) USER MOD Single : A 19 HIS : no HE2:sc= 0.747 K(o=0.75,f=-5!) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 ASN : amide:sc= 1.05 K(o=1,f=-0.1) USER MOD Single : A 24 SER OG : rot 25:sc= 0.416 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -6.567 -1.600 3.732 1.00 0.00 N ATOM 80 CA TRP A 6 -5.210 -1.393 3.234 1.00 0.00 C ATOM 81 C TRP A 6 -4.194 -1.216 4.363 1.00 0.00 C ATOM 82 O TRP A 6 -4.494 -0.667 5.428 1.00 0.00 O ATOM 83 CB TRP A 6 -5.128 -0.141 2.361 1.00 0.00 C ATOM 84 CG TRP A 6 -6.036 0.034 1.179 1.00 0.00 C ATOM 85 CD1 TRP A 6 -7.371 0.200 1.234 1.00 0.00 C ATOM 86 CD2 TRP A 6 -5.685 0.266 -0.220 1.00 0.00 C ATOM 87 NE1 TRP A 6 -7.878 0.484 -0.016 1.00 0.00 N ATOM 88 CE2 TRP A 6 -6.876 0.515 -0.965 1.00 0.00 C ATOM 89 CE3 TRP A 6 -4.468 0.352 -0.919 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -6.852 0.773 -2.345 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -4.429 0.586 -2.304 1.00 0.00 C ATOM 92 CH2 TRP A 6 -5.619 0.796 -3.021 1.00 0.00 C ATOM 0 HA TRP A 6 -4.972 -2.288 2.660 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -5.286 0.716 3.015 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -4.105 -0.075 1.991 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -7.963 0.121 2.134 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -8.865 0.650 -0.214 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -3.540 0.235 -0.378 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.772 0.952 -2.882 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.480 0.605 -2.820 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.587 0.974 -4.086 1.00 0.00 H new ATOM 103 N GLU A 7 -2.950 -1.587 4.064 1.00 0.00 N ATOM 104 CA GLU A 7 -1.780 -1.368 4.894 1.00 0.00 C ATOM 105 C GLU A 7 -0.883 -0.272 4.313 1.00 0.00 C ATOM 106 O GLU A 7 -0.826 -0.046 3.104 1.00 0.00 O ATOM 107 CB GLU A 7 -1.029 -2.684 5.109 1.00 0.00 C ATOM 108 CG GLU A 7 -1.864 -3.831 5.709 1.00 0.00 C ATOM 109 CD GLU A 7 -2.928 -3.374 6.717 1.00 0.00 C ATOM 110 OE1 GLU A 7 -2.598 -2.586 7.636 1.00 0.00 O ATOM 111 OE2 GLU A 7 -4.102 -3.763 6.507 1.00 0.00 O ATOM 0 H GLU A 7 -2.727 -2.071 3.194 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.106 -1.013 5.872 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -0.626 -3.013 4.151 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -0.179 -2.495 5.765 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.355 -4.370 4.899 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.193 -4.536 6.200 1.00 0.00 H new ATOM 118 N LYS A 8 -0.185 0.409 5.224 1.00 0.00 N ATOM 119 CA LYS A 8 0.583 1.629 5.003 1.00 0.00 C ATOM 120 C LYS A 8 2.050 1.307 5.297 1.00 0.00 C ATOM 121 O LYS A 8 2.390 0.936 6.426 1.00 0.00 O ATOM 122 CB LYS A 8 0.001 2.796 5.843 1.00 0.00 C ATOM 123 CG LYS A 8 -0.654 2.452 7.204 1.00 0.00 C ATOM 124 CD LYS A 8 -2.081 1.850 7.144 1.00 0.00 C ATOM 125 CE LYS A 8 -2.206 0.637 8.081 1.00 0.00 C ATOM 126 NZ LYS A 8 -3.478 -0.107 7.911 1.00 0.00 N ATOM 0 H LYS A 8 -0.140 0.101 6.195 1.00 0.00 H new ATOM 0 HA LYS A 8 0.517 1.973 3.971 1.00 0.00 H new ATOM 0 HB2 LYS A 8 0.805 3.508 6.029 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.743 3.308 5.233 1.00 0.00 H new ATOM 0 HG2 LYS A 8 -0.007 1.748 7.727 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.690 3.360 7.806 1.00 0.00 H new ATOM 0 HD2 LYS A 8 -2.812 2.608 7.425 1.00 0.00 H new ATOM 0 HD3 LYS A 8 -2.310 1.550 6.122 1.00 0.00 H new ATOM 0 HE2 LYS A 8 -1.371 -0.040 7.901 1.00 0.00 H new ATOM 0 HE3 LYS A 8 -2.126 0.975 9.114 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 -3.326 -1.111 8.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 -4.198 0.287 8.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 -3.803 -0.019 6.927 1.00 0.00 H new ATOM 140 N ARG A 9 2.904 1.380 4.268 1.00 0.00 N ATOM 141 CA ARG A 9 4.293 0.897 4.297 1.00 0.00 C ATOM 142 C ARG A 9 5.286 1.897 3.695 1.00 0.00 C ATOM 143 O ARG A 9 4.917 2.806 2.957 1.00 0.00 O ATOM 144 CB ARG A 9 4.393 -0.442 3.538 1.00 0.00 C ATOM 145 CG ARG A 9 3.456 -1.594 3.953 1.00 0.00 C ATOM 146 CD ARG A 9 3.442 -1.997 5.437 1.00 0.00 C ATOM 147 NE ARG A 9 4.780 -2.020 6.058 1.00 0.00 N ATOM 148 CZ ARG A 9 5.189 -1.318 7.111 1.00 0.00 C ATOM 149 NH1 ARG A 9 4.471 -0.370 7.675 1.00 0.00 N ATOM 150 NH2 ARG A 9 6.376 -1.549 7.619 1.00 0.00 N ATOM 0 H ARG A 9 2.643 1.786 3.370 1.00 0.00 H new ATOM 0 HA ARG A 9 4.561 0.766 5.345 1.00 0.00 H new ATOM 0 HB2 ARG A 9 4.220 -0.238 2.481 1.00 0.00 H new ATOM 0 HB3 ARG A 9 5.419 -0.799 3.630 1.00 0.00 H new ATOM 0 HG2 ARG A 9 2.440 -1.320 3.669 1.00 0.00 H new ATOM 0 HG3 ARG A 9 3.724 -2.474 3.368 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.808 -1.302 5.987 1.00 0.00 H new ATOM 0 HD3 ARG A 9 2.990 -2.984 5.532 1.00 0.00 H new ATOM 0 HE ARG A 9 5.467 -2.643 5.633 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.548 -0.141 7.305 1.00 0.00 H new ATOM 0 HH12 ARG A 9 4.837 0.135 8.482 1.00 0.00 H new ATOM 0 HH21 ARG A 9 6.977 -2.262 7.207 1.00 0.00 H new ATOM 0 HH22 ARG A 9 6.698 -1.015 8.426 1.00 0.00 H new ATOM 164 N MET A 10 6.567 1.696 3.998 1.00 0.00 N ATOM 165 CA MET A 10 7.684 2.433 3.419 1.00 0.00 C ATOM 166 C MET A 10 7.901 2.102 1.932 1.00 0.00 C ATOM 167 O MET A 10 7.693 0.973 1.494 1.00 0.00 O ATOM 168 CB MET A 10 8.946 2.174 4.261 1.00 0.00 C ATOM 169 CG MET A 10 9.501 0.740 4.201 1.00 0.00 C ATOM 170 SD MET A 10 8.502 -0.556 4.996 1.00 0.00 S ATOM 171 CE MET A 10 9.479 -2.004 4.517 1.00 0.00 C ATOM 0 H MET A 10 6.863 0.993 4.675 1.00 0.00 H new ATOM 0 HA MET A 10 7.451 3.497 3.446 1.00 0.00 H new ATOM 0 HB2 MET A 10 9.727 2.861 3.934 1.00 0.00 H new ATOM 0 HB3 MET A 10 8.724 2.416 5.300 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.636 0.471 3.153 1.00 0.00 H new ATOM 0 HG3 MET A 10 10.489 0.738 4.661 1.00 0.00 H new ATOM 0 HE1 MET A 10 9.015 -2.905 4.919 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.521 -2.071 3.430 1.00 0.00 H new ATOM 0 HE3 MET A 10 10.490 -1.908 4.914 1.00 0.00 H new ATOM 181 N SER A 11 8.366 3.095 1.173 1.00 0.00 N ATOM 182 CA SER A 11 8.732 3.024 -0.246 1.00 0.00 C ATOM 183 C SER A 11 10.052 3.790 -0.467 1.00 0.00 C ATOM 184 O SER A 11 10.134 4.688 -1.312 1.00 0.00 O ATOM 185 CB SER A 11 7.561 3.543 -1.102 1.00 0.00 C ATOM 186 OG SER A 11 7.973 3.788 -2.428 1.00 0.00 O ATOM 0 H SER A 11 8.507 4.030 1.555 1.00 0.00 H new ATOM 0 HA SER A 11 8.911 1.995 -0.559 1.00 0.00 H new ATOM 0 HB2 SER A 11 6.752 2.813 -1.098 1.00 0.00 H new ATOM 0 HB3 SER A 11 7.165 4.460 -0.665 1.00 0.00 H new ATOM 0 HG SER A 11 8.735 4.404 -2.425 1.00 0.00 H new ATOM 206 N ARG A 13 9.943 7.460 -0.005 1.00 0.00 N ATOM 207 CA ARG A 13 8.491 7.668 0.005 1.00 0.00 C ATOM 208 C ARG A 13 7.770 6.708 0.964 1.00 0.00 C ATOM 209 O ARG A 13 8.372 5.809 1.551 1.00 0.00 O ATOM 210 CB ARG A 13 7.980 7.518 -1.450 1.00 0.00 C ATOM 211 CG ARG A 13 6.951 8.582 -1.873 1.00 0.00 C ATOM 212 CD ARG A 13 7.584 9.883 -2.398 1.00 0.00 C ATOM 213 NE ARG A 13 8.499 10.503 -1.422 1.00 0.00 N ATOM 214 CZ ARG A 13 8.533 11.753 -0.981 1.00 0.00 C ATOM 215 NH1 ARG A 13 7.717 12.687 -1.408 1.00 0.00 N ATOM 216 NH2 ARG A 13 9.425 12.058 -0.071 1.00 0.00 N ATOM 0 HA ARG A 13 8.270 8.668 0.378 1.00 0.00 H new ATOM 0 HB2 ARG A 13 8.832 7.563 -2.128 1.00 0.00 H new ATOM 0 HB3 ARG A 13 7.533 6.531 -1.566 1.00 0.00 H new ATOM 0 HG2 ARG A 13 6.307 8.164 -2.647 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.314 8.817 -1.021 1.00 0.00 H new ATOM 0 HD2 ARG A 13 8.129 9.672 -3.318 1.00 0.00 H new ATOM 0 HD3 ARG A 13 6.794 10.591 -2.650 1.00 0.00 H new ATOM 0 HE ARG A 13 9.207 9.882 -1.030 1.00 0.00 H new ATOM 0 HH11 ARG A 13 7.014 12.466 -2.113 1.00 0.00 H new ATOM 0 HH12 ARG A 13 7.786 13.634 -1.035 1.00 0.00 H new ATOM 0 HH21 ARG A 13 10.065 11.343 0.276 1.00 0.00 H new ATOM 0 HH22 ARG A 13 9.479 13.010 0.291 1.00 0.00 H new ATOM 230 N VAL A 14 6.458 6.905 1.091 1.00 0.00 N ATOM 231 CA VAL A 14 5.490 6.029 1.764 1.00 0.00 C ATOM 232 C VAL A 14 4.491 5.539 0.706 1.00 0.00 C ATOM 233 O VAL A 14 4.247 6.256 -0.265 1.00 0.00 O ATOM 234 CB VAL A 14 4.757 6.789 2.894 1.00 0.00 C ATOM 235 CG1 VAL A 14 4.007 5.839 3.840 1.00 0.00 C ATOM 236 CG2 VAL A 14 5.723 7.633 3.737 1.00 0.00 C ATOM 0 H VAL A 14 6.010 7.735 0.702 1.00 0.00 H new ATOM 0 HA VAL A 14 6.002 5.183 2.222 1.00 0.00 H new ATOM 0 HB VAL A 14 4.043 7.439 2.389 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.508 6.418 4.617 1.00 0.00 H new ATOM 0 HG12 VAL A 14 3.265 5.274 3.275 1.00 0.00 H new ATOM 0 HG13 VAL A 14 4.715 5.150 4.300 1.00 0.00 H new ATOM 0 HG21 VAL A 14 5.167 8.150 4.519 1.00 0.00 H new ATOM 0 HG22 VAL A 14 6.471 6.984 4.192 1.00 0.00 H new ATOM 0 HG23 VAL A 14 6.218 8.365 3.099 1.00 0.00 H new ATOM 246 N TYR A 15 3.918 4.343 0.874 1.00 0.00 N ATOM 247 CA TYR A 15 2.847 3.845 0.011 1.00 0.00 C ATOM 248 C TYR A 15 1.781 3.040 0.769 1.00 0.00 C ATOM 249 O TYR A 15 1.953 2.639 1.923 1.00 0.00 O ATOM 250 CB TYR A 15 3.428 3.070 -1.187 1.00 0.00 C ATOM 251 CG TYR A 15 3.646 1.582 -0.970 1.00 0.00 C ATOM 252 CD1 TYR A 15 4.722 1.129 -0.186 1.00 0.00 C ATOM 253 CD2 TYR A 15 2.771 0.650 -1.567 1.00 0.00 C ATOM 254 CE1 TYR A 15 4.946 -0.251 -0.024 1.00 0.00 C ATOM 255 CE2 TYR A 15 2.979 -0.731 -1.390 1.00 0.00 C ATOM 256 CZ TYR A 15 4.068 -1.185 -0.615 1.00 0.00 C ATOM 257 OH TYR A 15 4.272 -2.516 -0.423 1.00 0.00 O ATOM 0 H TYR A 15 4.185 3.694 1.614 1.00 0.00 H new ATOM 0 HA TYR A 15 2.320 4.717 -0.377 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.759 3.200 -2.038 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.382 3.522 -1.459 1.00 0.00 H new ATOM 0 HD1 TYR A 15 5.378 1.841 0.293 1.00 0.00 H new ATOM 0 HD2 TYR A 15 1.939 0.997 -2.162 1.00 0.00 H new ATOM 0 HE1 TYR A 15 5.791 -0.596 0.553 1.00 0.00 H new ATOM 0 HE2 TYR A 15 2.306 -1.442 -1.846 1.00 0.00 H new ATOM 0 HH TYR A 15 3.580 -3.024 -0.895 1.00 0.00 H new ATOM 267 N TYR A 16 0.664 2.813 0.079 1.00 0.00 N ATOM 268 CA TYR A 16 -0.544 2.150 0.543 1.00 0.00 C ATOM 269 C TYR A 16 -0.802 0.918 -0.336 1.00 0.00 C ATOM 270 O TYR A 16 -0.791 1.011 -1.567 1.00 0.00 O ATOM 271 CB TYR A 16 -1.703 3.159 0.424 1.00 0.00 C ATOM 272 CG TYR A 16 -2.750 3.149 1.518 1.00 0.00 C ATOM 273 CD1 TYR A 16 -2.381 3.378 2.855 1.00 0.00 C ATOM 274 CD2 TYR A 16 -4.110 3.009 1.182 1.00 0.00 C ATOM 275 CE1 TYR A 16 -3.359 3.406 3.867 1.00 0.00 C ATOM 276 CE2 TYR A 16 -5.095 3.058 2.183 1.00 0.00 C ATOM 277 CZ TYR A 16 -4.719 3.218 3.535 1.00 0.00 C ATOM 278 OH TYR A 16 -5.660 3.150 4.516 1.00 0.00 O ATOM 0 H TYR A 16 0.578 3.112 -0.892 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.449 1.821 1.578 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.275 4.160 0.377 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.207 2.983 -0.526 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.342 3.533 3.107 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.397 2.863 0.151 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -3.070 3.571 4.895 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.139 2.973 1.919 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.544 3.019 4.113 1.00 0.00 H new ATOM 288 N PHE A 17 -1.074 -0.231 0.280 1.00 0.00 N ATOM 289 CA PHE A 17 -1.411 -1.482 -0.408 1.00 0.00 C ATOM 290 C PHE A 17 -2.629 -2.181 0.197 1.00 0.00 C ATOM 291 O PHE A 17 -2.787 -2.239 1.412 1.00 0.00 O ATOM 292 CB PHE A 17 -0.183 -2.395 -0.472 1.00 0.00 C ATOM 293 CG PHE A 17 -0.375 -3.809 0.051 1.00 0.00 C ATOM 294 CD1 PHE A 17 -0.258 -4.057 1.431 1.00 0.00 C ATOM 295 CD2 PHE A 17 -0.739 -4.856 -0.818 1.00 0.00 C ATOM 296 CE1 PHE A 17 -0.539 -5.335 1.950 1.00 0.00 C ATOM 297 CE2 PHE A 17 -0.991 -6.140 -0.303 1.00 0.00 C ATOM 298 CZ PHE A 17 -0.899 -6.377 1.079 1.00 0.00 C ATOM 0 H PHE A 17 -1.067 -0.323 1.296 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.702 -1.233 -1.428 1.00 0.00 H new ATOM 0 HB2 PHE A 17 0.147 -2.454 -1.509 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.623 -1.926 0.093 1.00 0.00 H new ATOM 0 HD1 PHE A 17 0.049 -3.263 2.095 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.824 -4.673 -1.879 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.478 -5.514 3.013 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -1.256 -6.946 -0.971 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.105 -7.361 1.472 1.00 0.00 H new ATOM 308 N ASN A 18 -3.489 -2.728 -0.660 1.00 0.00 N ATOM 309 CA ASN A 18 -4.753 -3.329 -0.242 1.00 0.00 C ATOM 310 C ASN A 18 -4.567 -4.800 0.160 1.00 0.00 C ATOM 311 O ASN A 18 -4.152 -5.610 -0.668 1.00 0.00 O ATOM 312 CB ASN A 18 -5.804 -3.176 -1.345 1.00 0.00 C ATOM 313 CG ASN A 18 -7.169 -3.551 -0.795 1.00 0.00 C ATOM 314 OD1 ASN A 18 -7.484 -4.726 -0.679 1.00 0.00 O ATOM 315 ND2 ASN A 18 -7.969 -2.602 -0.360 1.00 0.00 N ATOM 0 H ASN A 18 -3.328 -2.767 -1.666 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.109 -2.800 0.642 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.816 -2.149 -1.711 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.553 -3.814 -2.193 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.858 -2.845 0.077 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.700 -1.623 -0.460 1.00 0.00 H new ATOM 322 N HIS A 19 -4.950 -5.181 1.388 1.00 0.00 N ATOM 323 CA HIS A 19 -4.714 -6.545 1.886 1.00 0.00 C ATOM 324 C HIS A 19 -5.732 -7.589 1.390 1.00 0.00 C ATOM 325 O HIS A 19 -5.663 -8.740 1.812 1.00 0.00 O ATOM 326 CB HIS A 19 -4.486 -6.547 3.412 1.00 0.00 C ATOM 327 CG HIS A 19 -5.702 -6.297 4.281 1.00 0.00 C ATOM 328 ND1 HIS A 19 -5.810 -5.347 5.284 1.00 0.00 N ATOM 329 CD2 HIS A 19 -6.827 -7.076 4.342 1.00 0.00 C ATOM 330 CE1 HIS A 19 -6.981 -5.534 5.920 1.00 0.00 C ATOM 331 NE2 HIS A 19 -7.626 -6.571 5.349 1.00 0.00 N ATOM 0 H HIS A 19 -5.422 -4.567 2.052 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.784 -6.888 1.432 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -4.060 -7.511 3.691 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.739 -5.789 3.646 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -5.120 -4.629 5.503 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -7.049 -7.929 3.717 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -7.345 -4.949 6.752 1.00 0.00 H new ATOM 340 N ILE A 20 -6.680 -7.200 0.526 1.00 0.00 N ATOM 341 CA ILE A 20 -7.691 -8.077 -0.084 1.00 0.00 C ATOM 342 C ILE A 20 -7.470 -8.163 -1.604 1.00 0.00 C ATOM 343 O ILE A 20 -7.419 -9.254 -2.165 1.00 0.00 O ATOM 344 CB ILE A 20 -9.122 -7.576 0.247 1.00 0.00 C ATOM 345 CG1 ILE A 20 -9.281 -7.215 1.744 1.00 0.00 C ATOM 346 CG2 ILE A 20 -10.147 -8.642 -0.186 1.00 0.00 C ATOM 347 CD1 ILE A 20 -10.666 -6.685 2.135 1.00 0.00 C ATOM 0 H ILE A 20 -6.768 -6.231 0.221 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.585 -9.078 0.334 1.00 0.00 H new ATOM 0 HB ILE A 20 -9.303 -6.656 -0.309 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -9.065 -8.100 2.342 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -8.534 -6.465 2.004 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -11.154 -8.294 0.045 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -10.060 -8.816 -1.259 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -9.953 -9.572 0.349 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -10.682 -6.460 3.201 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.882 -5.779 1.569 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.420 -7.440 1.913 1.00 0.00 H new ATOM 359 N THR A 21 -7.322 -7.009 -2.265 1.00 0.00 N ATOM 360 CA THR A 21 -7.207 -6.871 -3.725 1.00 0.00 C ATOM 361 C THR A 21 -5.751 -6.857 -4.214 1.00 0.00 C ATOM 362 O THR A 21 -5.510 -7.011 -5.407 1.00 0.00 O ATOM 363 CB THR A 21 -7.927 -5.580 -4.176 1.00 0.00 C ATOM 364 OG1 THR A 21 -9.162 -5.429 -3.511 1.00 0.00 O ATOM 365 CG2 THR A 21 -8.239 -5.528 -5.673 1.00 0.00 C ATOM 0 H THR A 21 -7.277 -6.112 -1.782 1.00 0.00 H new ATOM 0 HA THR A 21 -7.678 -7.747 -4.171 1.00 0.00 H new ATOM 0 HB THR A 21 -7.224 -4.784 -3.929 1.00 0.00 H new ATOM 0 HG1 THR A 21 -9.597 -4.604 -3.812 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.744 -4.591 -5.907 1.00 0.00 H new ATOM 0 HG22 THR A 21 -7.311 -5.592 -6.241 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.885 -6.364 -5.939 1.00 0.00 H new ATOM 373 N ASN A 22 -4.777 -6.643 -3.318 1.00 0.00 N ATOM 374 CA ASN A 22 -3.352 -6.469 -3.628 1.00 0.00 C ATOM 375 C ASN A 22 -3.040 -5.284 -4.575 1.00 0.00 C ATOM 376 O ASN A 22 -1.968 -5.223 -5.177 1.00 0.00 O ATOM 377 CB ASN A 22 -2.731 -7.827 -4.028 1.00 0.00 C ATOM 378 CG ASN A 22 -1.266 -7.977 -3.636 1.00 0.00 C ATOM 379 OD1 ASN A 22 -0.905 -8.810 -2.822 1.00 0.00 O ATOM 380 ND2 ASN A 22 -0.383 -7.170 -4.183 1.00 0.00 N ATOM 0 H ASN A 22 -4.969 -6.584 -2.318 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.845 -6.149 -2.718 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -3.305 -8.629 -3.563 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.823 -7.953 -5.107 1.00 0.00 H new ATOM 0 HD21 ASN A 22 0.601 -7.242 -3.926 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -0.683 -6.472 -4.864 1.00 0.00 H new ATOM 387 N ALA A 23 -3.958 -4.317 -4.687 1.00 0.00 N ATOM 388 CA ALA A 23 -3.709 -3.045 -5.360 1.00 0.00 C ATOM 389 C ALA A 23 -2.728 -2.199 -4.526 1.00 0.00 C ATOM 390 O ALA A 23 -2.676 -2.344 -3.304 1.00 0.00 O ATOM 391 CB ALA A 23 -5.046 -2.324 -5.572 1.00 0.00 C ATOM 0 H ALA A 23 -4.902 -4.400 -4.308 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.251 -3.212 -6.335 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.871 -1.373 -6.074 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.700 -2.943 -6.186 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.519 -2.143 -4.607 1.00 0.00 H new ATOM 397 N SER A 24 -1.960 -1.310 -5.164 1.00 0.00 N ATOM 398 CA SER A 24 -0.925 -0.510 -4.494 1.00 0.00 C ATOM 399 C SER A 24 -0.783 0.883 -5.111 1.00 0.00 C ATOM 400 O SER A 24 -0.651 0.985 -6.331 1.00 0.00 O ATOM 401 CB SER A 24 0.426 -1.228 -4.579 1.00 0.00 C ATOM 402 OG SER A 24 0.821 -1.351 -5.933 1.00 0.00 O ATOM 0 H SER A 24 -2.038 -1.123 -6.164 1.00 0.00 H new ATOM 0 HA SER A 24 -1.232 -0.394 -3.455 1.00 0.00 H new ATOM 0 HB2 SER A 24 1.179 -0.672 -4.020 1.00 0.00 H new ATOM 0 HB3 SER A 24 0.353 -2.214 -4.121 1.00 0.00 H new ATOM 0 HG SER A 24 0.392 -0.648 -6.464 1.00 0.00 H new ATOM 408 N GLN A 25 -0.746 1.928 -4.277 1.00 0.00 N ATOM 409 CA GLN A 25 -0.644 3.339 -4.685 1.00 0.00 C ATOM 410 C GLN A 25 -0.028 4.192 -3.559 1.00 0.00 C ATOM 411 O GLN A 25 0.015 3.757 -2.413 1.00 0.00 O ATOM 412 CB GLN A 25 -2.029 3.869 -5.110 1.00 0.00 C ATOM 413 CG GLN A 25 -3.191 3.441 -4.196 1.00 0.00 C ATOM 414 CD GLN A 25 -4.474 4.184 -4.546 1.00 0.00 C ATOM 415 OE1 GLN A 25 -5.330 3.694 -5.267 1.00 0.00 O ATOM 416 NE2 GLN A 25 -4.633 5.395 -4.057 1.00 0.00 N ATOM 0 H GLN A 25 -0.787 1.814 -3.264 1.00 0.00 H new ATOM 0 HA GLN A 25 0.022 3.411 -5.545 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.992 4.958 -5.142 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.238 3.528 -6.124 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.353 2.367 -4.289 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.929 3.634 -3.156 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -3.916 5.800 -3.455 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.473 5.929 -4.279 1.00 0.00 H new ATOM 425 N PHE A 26 0.484 5.394 -3.860 1.00 0.00 N ATOM 426 CA PHE A 26 1.266 6.171 -2.883 1.00 0.00 C ATOM 427 C PHE A 26 0.438 6.786 -1.742 1.00 0.00 C ATOM 428 O PHE A 26 0.907 6.795 -0.607 1.00 0.00 O ATOM 429 CB PHE A 26 2.124 7.220 -3.603 1.00 0.00 C ATOM 430 CG PHE A 26 3.242 6.609 -4.430 1.00 0.00 C ATOM 431 CD1 PHE A 26 4.267 5.887 -3.788 1.00 0.00 C ATOM 432 CD2 PHE A 26 3.254 6.736 -5.832 1.00 0.00 C ATOM 433 CE1 PHE A 26 5.285 5.278 -4.538 1.00 0.00 C ATOM 434 CE2 PHE A 26 4.283 6.137 -6.585 1.00 0.00 C ATOM 435 CZ PHE A 26 5.295 5.404 -5.938 1.00 0.00 C ATOM 0 H PHE A 26 0.373 5.849 -4.766 1.00 0.00 H new ATOM 0 HA PHE A 26 1.920 5.458 -2.382 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.486 7.819 -4.252 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.554 7.897 -2.865 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.270 5.801 -2.711 1.00 0.00 H new ATOM 0 HD2 PHE A 26 2.474 7.293 -6.330 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.060 4.713 -4.040 1.00 0.00 H new ATOM 0 HE2 PHE A 26 4.295 6.240 -7.660 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.079 4.938 -6.517 1.00 0.00 H new