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= 2.75 K(o=4,f=-9.8!) USER MOD Set 1.2: A 21 THR OG1 : rot 96:sc= 1.24 USER MOD Single : A 8 LYS NZ :NH3+ 160:sc= 0.754 (180deg=-0.365!) USER MOD Single : A 10 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 11 SER OG : rot 15:sc= 1.18 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= 0.265 K(o=0.27,f=-2.8!) USER MOD Single : A 22 ASN : amide:sc= 1.15 K(o=1.2,f=-0.057) USER MOD Single : A 24 SER OG : rot 52:sc= 1.21 USER MOD Single : A 25 GLN : amide:sc= 0 X(o=0,f=0) USER MOD ----------------------------------------------------------------- ATOM 79 N TRP A 6 -7.326 -1.661 3.591 1.00 0.00 N ATOM 80 CA TRP A 6 -6.000 -1.148 3.229 1.00 0.00 C ATOM 81 C TRP A 6 -5.028 -1.081 4.412 1.00 0.00 C ATOM 82 O TRP A 6 -5.432 -1.140 5.573 1.00 0.00 O ATOM 83 CB TRP A 6 -6.133 0.239 2.591 1.00 0.00 C ATOM 84 CG TRP A 6 -6.797 0.307 1.252 1.00 0.00 C ATOM 85 CD1 TRP A 6 -8.115 0.148 1.006 1.00 0.00 C ATOM 86 CD2 TRP A 6 -6.186 0.599 -0.041 1.00 0.00 C ATOM 87 NE1 TRP A 6 -8.356 0.308 -0.341 1.00 0.00 N ATOM 88 CE2 TRP A 6 -7.207 0.623 -1.032 1.00 0.00 C ATOM 89 CE3 TRP A 6 -4.874 0.872 -0.472 1.00 0.00 C ATOM 90 CZ2 TRP A 6 -6.943 0.925 -2.373 1.00 0.00 C ATOM 91 CZ3 TRP A 6 -4.584 1.127 -1.825 1.00 0.00 C ATOM 92 CH2 TRP A 6 -5.620 1.158 -2.777 1.00 0.00 C ATOM 0 HA TRP A 6 -5.578 -1.857 2.516 1.00 0.00 H new ATOM 0 HB2 TRP A 6 -6.689 0.877 3.278 1.00 0.00 H new ATOM 0 HB3 TRP A 6 -5.135 0.666 2.497 1.00 0.00 H new ATOM 0 HD1 TRP A 6 -8.865 -0.071 1.751 1.00 0.00 H new ATOM 0 HE1 TRP A 6 -9.274 0.206 -0.774 1.00 0.00 H new ATOM 0 HE3 TRP A 6 -4.072 0.886 0.252 1.00 0.00 H new ATOM 0 HZ2 TRP A 6 -7.750 0.978 -3.089 1.00 0.00 H new ATOM 0 HZ3 TRP A 6 -3.564 1.299 -2.134 1.00 0.00 H new ATOM 0 HH2 TRP A 6 -5.397 1.360 -3.814 1.00 0.00 H new ATOM 103 N GLU A 7 -3.739 -0.956 4.094 1.00 0.00 N ATOM 104 CA GLU A 7 -2.625 -0.750 5.012 1.00 0.00 C ATOM 105 C GLU A 7 -1.573 0.176 4.369 1.00 0.00 C ATOM 106 O GLU A 7 -1.451 0.236 3.142 1.00 0.00 O ATOM 107 CB GLU A 7 -2.010 -2.128 5.322 1.00 0.00 C ATOM 108 CG GLU A 7 -1.787 -2.398 6.815 1.00 0.00 C ATOM 109 CD GLU A 7 -0.683 -1.510 7.394 1.00 0.00 C ATOM 110 OE1 GLU A 7 -0.948 -0.312 7.646 1.00 0.00 O ATOM 111 OE2 GLU A 7 0.471 -1.983 7.544 1.00 0.00 O ATOM 0 H GLU A 7 -3.428 -0.999 3.124 1.00 0.00 H new ATOM 0 HA GLU A 7 -2.970 -0.277 5.931 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -2.662 -2.903 4.918 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -1.055 -2.212 4.803 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -2.716 -2.224 7.359 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -1.524 -3.446 6.960 1.00 0.00 H new ATOM 118 N LYS A 8 -0.767 0.855 5.193 1.00 0.00 N ATOM 119 CA LYS A 8 0.415 1.597 4.737 1.00 0.00 C ATOM 120 C LYS A 8 1.631 0.676 4.606 1.00 0.00 C ATOM 121 O LYS A 8 1.732 -0.353 5.276 1.00 0.00 O ATOM 122 CB LYS A 8 0.646 2.897 5.541 1.00 0.00 C ATOM 123 CG LYS A 8 0.603 2.871 7.084 1.00 0.00 C ATOM 124 CD LYS A 8 1.934 2.628 7.823 1.00 0.00 C ATOM 125 CE LYS A 8 2.417 1.176 7.874 1.00 0.00 C ATOM 126 NZ LYS A 8 1.455 0.288 8.563 1.00 0.00 N ATOM 0 H LYS A 8 -0.917 0.906 6.201 1.00 0.00 H new ATOM 0 HA LYS A 8 0.227 1.958 3.726 1.00 0.00 H new ATOM 0 HB2 LYS A 8 1.621 3.288 5.251 1.00 0.00 H new ATOM 0 HB3 LYS A 8 -0.099 3.620 5.209 1.00 0.00 H new ATOM 0 HG2 LYS A 8 0.196 3.822 7.426 1.00 0.00 H new ATOM 0 HG3 LYS A 8 -0.099 2.095 7.389 1.00 0.00 H new ATOM 0 HD2 LYS A 8 2.707 3.231 7.346 1.00 0.00 H new ATOM 0 HD3 LYS A 8 1.831 2.992 8.845 1.00 0.00 H new ATOM 0 HE2 LYS A 8 2.580 0.814 6.859 1.00 0.00 H new ATOM 0 HE3 LYS A 8 3.378 1.133 8.386 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 1.636 -0.699 8.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 1.566 0.388 9.592 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 0.486 0.550 8.292 1.00 0.00 H new ATOM 140 N ARG A 9 2.558 1.041 3.721 1.00 0.00 N ATOM 141 CA ARG A 9 3.788 0.316 3.370 1.00 0.00 C ATOM 142 C ARG A 9 4.908 1.330 3.097 1.00 0.00 C ATOM 143 O ARG A 9 4.633 2.519 2.944 1.00 0.00 O ATOM 144 CB ARG A 9 3.536 -0.507 2.095 1.00 0.00 C ATOM 145 CG ARG A 9 2.474 -1.617 2.153 1.00 0.00 C ATOM 146 CD ARG A 9 2.881 -2.869 2.939 1.00 0.00 C ATOM 147 NE ARG A 9 2.464 -2.841 4.355 1.00 0.00 N ATOM 148 CZ ARG A 9 2.508 -3.873 5.187 1.00 0.00 C ATOM 149 NH1 ARG A 9 3.050 -5.015 4.831 1.00 0.00 N ATOM 150 NH2 ARG A 9 2.011 -3.802 6.396 1.00 0.00 N ATOM 0 H ARG A 9 2.468 1.909 3.192 1.00 0.00 H new ATOM 0 HA ARG A 9 4.077 -0.343 4.189 1.00 0.00 H new ATOM 0 HB2 ARG A 9 3.254 0.184 1.301 1.00 0.00 H new ATOM 0 HB3 ARG A 9 4.481 -0.963 1.799 1.00 0.00 H new ATOM 0 HG2 ARG A 9 1.567 -1.207 2.598 1.00 0.00 H new ATOM 0 HG3 ARG A 9 2.224 -1.912 1.134 1.00 0.00 H new ATOM 0 HD2 ARG A 9 2.447 -3.746 2.459 1.00 0.00 H new ATOM 0 HD3 ARG A 9 3.964 -2.982 2.890 1.00 0.00 H new ATOM 0 HE ARG A 9 2.114 -1.957 4.723 1.00 0.00 H new ATOM 0 HH11 ARG A 9 3.448 -5.122 3.898 1.00 0.00 H new ATOM 0 HH12 ARG A 9 3.073 -5.795 5.487 1.00 0.00 H new ATOM 0 HH21 ARG A 9 1.576 -2.938 6.719 1.00 0.00 H new ATOM 0 HH22 ARG A 9 2.058 -4.611 7.015 1.00 0.00 H new ATOM 164 N MET A 10 6.159 0.876 2.997 1.00 0.00 N ATOM 165 CA MET A 10 7.309 1.728 2.678 1.00 0.00 C ATOM 166 C MET A 10 7.996 1.301 1.377 1.00 0.00 C ATOM 167 O MET A 10 7.885 0.160 0.924 1.00 0.00 O ATOM 168 CB MET A 10 8.303 1.711 3.847 1.00 0.00 C ATOM 169 CG MET A 10 8.982 3.065 4.074 1.00 0.00 C ATOM 170 SD MET A 10 7.876 4.367 4.683 1.00 0.00 S ATOM 171 CE MET A 10 9.029 5.762 4.678 1.00 0.00 C ATOM 0 H MET A 10 6.406 -0.104 3.137 1.00 0.00 H new ATOM 0 HA MET A 10 6.945 2.744 2.526 1.00 0.00 H new ATOM 0 HB2 MET A 10 7.781 1.416 4.757 1.00 0.00 H new ATOM 0 HB3 MET A 10 9.065 0.955 3.658 1.00 0.00 H new ATOM 0 HG2 MET A 10 9.796 2.934 4.787 1.00 0.00 H new ATOM 0 HG3 MET A 10 9.429 3.395 3.136 1.00 0.00 H new ATOM 0 HE1 MET A 10 8.517 6.659 5.027 1.00 0.00 H new ATOM 0 HE2 MET A 10 9.868 5.543 5.338 1.00 0.00 H new ATOM 0 HE3 MET A 10 9.397 5.926 3.665 1.00 0.00 H new ATOM 181 N SER A 11 8.735 2.227 0.771 1.00 0.00 N ATOM 182 CA SER A 11 9.595 1.986 -0.388 1.00 0.00 C ATOM 183 C SER A 11 10.641 3.096 -0.518 1.00 0.00 C ATOM 184 O SER A 11 10.313 4.249 -0.798 1.00 0.00 O ATOM 185 CB SER A 11 8.728 1.862 -1.642 1.00 0.00 C ATOM 186 OG SER A 11 8.212 0.547 -1.653 1.00 0.00 O ATOM 0 H SER A 11 8.753 3.198 1.082 1.00 0.00 H new ATOM 0 HA SER A 11 10.140 1.051 -0.258 1.00 0.00 H new ATOM 0 HB2 SER A 11 7.921 2.594 -1.628 1.00 0.00 H new ATOM 0 HB3 SER A 11 9.316 2.054 -2.539 1.00 0.00 H new ATOM 0 HG SER A 11 8.334 0.140 -0.770 1.00 0.00 H new ATOM 206 N ARG A 13 10.042 6.719 0.862 1.00 0.00 N ATOM 207 CA ARG A 13 8.632 7.074 0.653 1.00 0.00 C ATOM 208 C ARG A 13 7.672 6.052 1.265 1.00 0.00 C ATOM 209 O ARG A 13 7.868 4.843 1.156 1.00 0.00 O ATOM 210 CB ARG A 13 8.407 7.269 -0.861 1.00 0.00 C ATOM 211 CG ARG A 13 7.000 7.701 -1.315 1.00 0.00 C ATOM 212 CD ARG A 13 6.470 8.954 -0.601 1.00 0.00 C ATOM 213 NE ARG A 13 5.532 9.727 -1.436 1.00 0.00 N ATOM 214 CZ ARG A 13 4.205 9.767 -1.352 1.00 0.00 C ATOM 215 NH1 ARG A 13 3.465 8.953 -0.645 1.00 0.00 N ATOM 216 NH2 ARG A 13 3.533 10.675 -2.011 1.00 0.00 N ATOM 0 HA ARG A 13 8.410 8.005 1.175 1.00 0.00 H new ATOM 0 HB2 ARG A 13 9.119 8.014 -1.215 1.00 0.00 H new ATOM 0 HB3 ARG A 13 8.650 6.332 -1.362 1.00 0.00 H new ATOM 0 HG2 ARG A 13 7.017 7.887 -2.389 1.00 0.00 H new ATOM 0 HG3 ARG A 13 6.306 6.878 -1.145 1.00 0.00 H new ATOM 0 HD2 ARG A 13 5.971 8.658 0.322 1.00 0.00 H new ATOM 0 HD3 ARG A 13 7.309 9.590 -0.320 1.00 0.00 H new ATOM 0 HE ARG A 13 5.952 10.301 -2.167 1.00 0.00 H new ATOM 0 HH11 ARG A 13 3.902 8.212 -0.098 1.00 0.00 H new ATOM 0 HH12 ARG A 13 2.451 9.060 -0.641 1.00 0.00 H new ATOM 0 HH21 ARG A 13 4.026 11.354 -2.591 1.00 0.00 H new ATOM 0 HH22 ARG A 13 2.516 10.704 -1.945 1.00 0.00 H new ATOM 230 N VAL A 14 6.603 6.562 1.882 1.00 0.00 N ATOM 231 CA VAL A 14 5.454 5.774 2.337 1.00 0.00 C ATOM 232 C VAL A 14 4.472 5.607 1.170 1.00 0.00 C ATOM 233 O VAL A 14 4.275 6.542 0.387 1.00 0.00 O ATOM 234 CB VAL A 14 4.810 6.413 3.589 1.00 0.00 C ATOM 235 CG1 VAL A 14 4.148 7.774 3.318 1.00 0.00 C ATOM 236 CG2 VAL A 14 3.783 5.482 4.247 1.00 0.00 C ATOM 0 H VAL A 14 6.510 7.557 2.084 1.00 0.00 H new ATOM 0 HA VAL A 14 5.776 4.779 2.646 1.00 0.00 H new ATOM 0 HB VAL A 14 5.645 6.578 4.270 1.00 0.00 H new ATOM 0 HG11 VAL A 14 3.718 8.160 4.242 1.00 0.00 H new ATOM 0 HG12 VAL A 14 4.895 8.474 2.945 1.00 0.00 H new ATOM 0 HG13 VAL A 14 3.360 7.654 2.574 1.00 0.00 H new ATOM 0 HG21 VAL A 14 3.356 5.972 5.122 1.00 0.00 H new ATOM 0 HG22 VAL A 14 2.989 5.255 3.535 1.00 0.00 H new ATOM 0 HG23 VAL A 14 4.273 4.557 4.552 1.00 0.00 H new ATOM 246 N TYR A 15 3.855 4.430 1.053 1.00 0.00 N ATOM 247 CA TYR A 15 2.793 4.148 0.087 1.00 0.00 C ATOM 248 C TYR A 15 1.626 3.398 0.752 1.00 0.00 C ATOM 249 O TYR A 15 1.723 2.970 1.906 1.00 0.00 O ATOM 250 CB TYR A 15 3.371 3.455 -1.167 1.00 0.00 C ATOM 251 CG TYR A 15 3.570 1.950 -1.126 1.00 0.00 C ATOM 252 CD1 TYR A 15 2.496 1.108 -1.480 1.00 0.00 C ATOM 253 CD2 TYR A 15 4.835 1.390 -0.849 1.00 0.00 C ATOM 254 CE1 TYR A 15 2.662 -0.287 -1.526 1.00 0.00 C ATOM 255 CE2 TYR A 15 5.005 -0.009 -0.901 1.00 0.00 C ATOM 256 CZ TYR A 15 3.922 -0.849 -1.242 1.00 0.00 C ATOM 257 OH TYR A 15 4.090 -2.197 -1.289 1.00 0.00 O ATOM 0 H TYR A 15 4.085 3.629 1.641 1.00 0.00 H new ATOM 0 HA TYR A 15 2.363 5.085 -0.267 1.00 0.00 H new ATOM 0 HB2 TYR A 15 2.713 3.681 -2.006 1.00 0.00 H new ATOM 0 HB3 TYR A 15 4.336 3.913 -1.386 1.00 0.00 H new ATOM 0 HD1 TYR A 15 1.535 1.540 -1.718 1.00 0.00 H new ATOM 0 HD2 TYR A 15 5.669 2.029 -0.598 1.00 0.00 H new ATOM 0 HE1 TYR A 15 1.828 -0.925 -1.778 1.00 0.00 H new ATOM 0 HE2 TYR A 15 5.970 -0.441 -0.679 1.00 0.00 H new ATOM 0 HH TYR A 15 5.019 -2.419 -1.068 1.00 0.00 H new ATOM 267 N TYR A 16 0.505 3.266 0.041 1.00 0.00 N ATOM 268 CA TYR A 16 -0.725 2.642 0.519 1.00 0.00 C ATOM 269 C TYR A 16 -1.082 1.419 -0.333 1.00 0.00 C ATOM 270 O TYR A 16 -0.990 1.439 -1.564 1.00 0.00 O ATOM 271 CB TYR A 16 -1.848 3.690 0.525 1.00 0.00 C ATOM 272 CG TYR A 16 -2.841 3.572 1.666 1.00 0.00 C ATOM 273 CD1 TYR A 16 -2.389 3.650 2.998 1.00 0.00 C ATOM 274 CD2 TYR A 16 -4.216 3.440 1.400 1.00 0.00 C ATOM 275 CE1 TYR A 16 -3.305 3.556 4.062 1.00 0.00 C ATOM 276 CE2 TYR A 16 -5.141 3.375 2.459 1.00 0.00 C ATOM 277 CZ TYR A 16 -4.682 3.417 3.794 1.00 0.00 C ATOM 278 OH TYR A 16 -5.563 3.331 4.827 1.00 0.00 O ATOM 0 H TYR A 16 0.428 3.604 -0.918 1.00 0.00 H new ATOM 0 HA TYR A 16 -0.584 2.281 1.538 1.00 0.00 H new ATOM 0 HB2 TYR A 16 -1.397 4.682 0.560 1.00 0.00 H new ATOM 0 HB3 TYR A 16 -2.392 3.620 -0.417 1.00 0.00 H new ATOM 0 HD1 TYR A 16 -1.337 3.782 3.203 1.00 0.00 H new ATOM 0 HD2 TYR A 16 -4.563 3.388 0.379 1.00 0.00 H new ATOM 0 HE1 TYR A 16 -2.954 3.590 5.083 1.00 0.00 H new ATOM 0 HE2 TYR A 16 -6.198 3.293 2.251 1.00 0.00 H new ATOM 0 HH TYR A 16 -6.473 3.240 4.474 1.00 0.00 H new ATOM 288 N PHE A 17 -1.495 0.337 0.325 1.00 0.00 N ATOM 289 CA PHE A 17 -1.747 -0.953 -0.310 1.00 0.00 C ATOM 290 C PHE A 17 -3.020 -1.622 0.201 1.00 0.00 C ATOM 291 O PHE A 17 -3.374 -1.523 1.377 1.00 0.00 O ATOM 292 CB PHE A 17 -0.502 -1.834 -0.144 1.00 0.00 C ATOM 293 CG PHE A 17 -0.674 -3.163 0.569 1.00 0.00 C ATOM 294 CD1 PHE A 17 -0.731 -3.206 1.976 1.00 0.00 C ATOM 295 CD2 PHE A 17 -0.761 -4.357 -0.170 1.00 0.00 C ATOM 296 CE1 PHE A 17 -0.873 -4.438 2.640 1.00 0.00 C ATOM 297 CE2 PHE A 17 -0.911 -5.588 0.494 1.00 0.00 C ATOM 298 CZ PHE A 17 -0.964 -5.629 1.898 1.00 0.00 C ATOM 0 H PHE A 17 -1.666 0.333 1.331 1.00 0.00 H new ATOM 0 HA PHE A 17 -1.929 -0.797 -1.373 1.00 0.00 H new ATOM 0 HB2 PHE A 17 -0.097 -2.034 -1.136 1.00 0.00 H new ATOM 0 HB3 PHE A 17 0.249 -1.257 0.396 1.00 0.00 H new ATOM 0 HD1 PHE A 17 -0.666 -2.291 2.546 1.00 0.00 H new ATOM 0 HD2 PHE A 17 -0.713 -4.328 -1.249 1.00 0.00 H new ATOM 0 HE1 PHE A 17 -0.912 -4.469 3.719 1.00 0.00 H new ATOM 0 HE2 PHE A 17 -0.986 -6.503 -0.076 1.00 0.00 H new ATOM 0 HZ PHE A 17 -1.075 -6.575 2.407 1.00 0.00 H new ATOM 308 N ASN A 18 -3.702 -2.320 -0.703 1.00 0.00 N ATOM 309 CA ASN A 18 -4.929 -3.032 -0.392 1.00 0.00 C ATOM 310 C ASN A 18 -4.605 -4.427 0.164 1.00 0.00 C ATOM 311 O ASN A 18 -4.091 -5.280 -0.556 1.00 0.00 O ATOM 312 CB ASN A 18 -5.806 -3.090 -1.645 1.00 0.00 C ATOM 313 CG ASN A 18 -7.187 -3.566 -1.257 1.00 0.00 C ATOM 314 OD1 ASN A 18 -7.501 -4.742 -1.360 1.00 0.00 O ATOM 315 ND2 ASN A 18 -8.020 -2.701 -0.733 1.00 0.00 N ATOM 0 H ASN A 18 -3.413 -2.405 -1.678 1.00 0.00 H new ATOM 0 HA ASN A 18 -5.487 -2.506 0.383 1.00 0.00 H new ATOM 0 HB2 ASN A 18 -5.864 -2.106 -2.110 1.00 0.00 H new ATOM 0 HB3 ASN A 18 -5.368 -3.765 -2.380 1.00 0.00 H new ATOM 0 HD21 ASN A 18 -8.937 -3.008 -0.408 1.00 0.00 H new ATOM 0 HD22 ASN A 18 -7.752 -1.720 -0.650 1.00 0.00 H new ATOM 322 N HIS A 19 -4.973 -4.702 1.421 1.00 0.00 N ATOM 323 CA HIS A 19 -4.637 -5.957 2.105 1.00 0.00 C ATOM 324 C HIS A 19 -5.607 -7.113 1.784 1.00 0.00 C ATOM 325 O HIS A 19 -5.722 -8.055 2.568 1.00 0.00 O ATOM 326 CB HIS A 19 -4.384 -5.701 3.605 1.00 0.00 C ATOM 327 CG HIS A 19 -5.616 -5.502 4.454 1.00 0.00 C ATOM 328 ND1 HIS A 19 -6.647 -6.410 4.589 1.00 0.00 N ATOM 329 CD2 HIS A 19 -5.852 -4.476 5.327 1.00 0.00 C ATOM 330 CE1 HIS A 19 -7.509 -5.941 5.512 1.00 0.00 C ATOM 331 NE2 HIS A 19 -7.042 -4.759 5.972 1.00 0.00 N ATOM 0 H HIS A 19 -5.515 -4.057 1.996 1.00 0.00 H new ATOM 0 HA HIS A 19 -3.695 -6.326 1.700 1.00 0.00 H new ATOM 0 HB2 HIS A 19 -3.820 -6.542 4.008 1.00 0.00 H new ATOM 0 HB3 HIS A 19 -3.752 -4.818 3.702 1.00 0.00 H new ATOM 0 HD1 HIS A 19 -6.740 -7.287 4.077 1.00 0.00 H new ATOM 0 HD2 HIS A 19 -5.227 -3.609 5.483 1.00 0.00 H new ATOM 0 HE1 HIS A 19 -8.419 -6.427 5.830 1.00 0.00 H new ATOM 340 N ILE A 20 -6.344 -7.006 0.674 1.00 0.00 N ATOM 341 CA ILE A 20 -7.189 -8.055 0.087 1.00 0.00 C ATOM 342 C ILE A 20 -6.787 -8.305 -1.380 1.00 0.00 C ATOM 343 O ILE A 20 -6.643 -9.443 -1.810 1.00 0.00 O ATOM 344 CB ILE A 20 -8.682 -7.646 0.184 1.00 0.00 C ATOM 345 CG1 ILE A 20 -9.035 -7.082 1.580 1.00 0.00 C ATOM 346 CG2 ILE A 20 -9.564 -8.842 -0.211 1.00 0.00 C ATOM 347 CD1 ILE A 20 -10.517 -6.742 1.781 1.00 0.00 C ATOM 0 H ILE A 20 -6.370 -6.142 0.132 1.00 0.00 H new ATOM 0 HA ILE A 20 -7.045 -8.981 0.643 1.00 0.00 H new ATOM 0 HB ILE A 20 -8.875 -6.833 -0.516 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -8.738 -7.809 2.336 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -8.444 -6.183 1.753 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -10.614 -8.558 -0.144 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -9.334 -9.142 -1.233 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -9.370 -9.676 0.464 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -10.668 -6.354 2.788 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -10.820 -5.989 1.053 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -11.118 -7.641 1.645 1.00 0.00 H new ATOM 359 N THR A 21 -6.584 -7.216 -2.127 1.00 0.00 N ATOM 360 CA THR A 21 -6.403 -7.175 -3.588 1.00 0.00 C ATOM 361 C THR A 21 -4.943 -6.953 -4.010 1.00 0.00 C ATOM 362 O THR A 21 -4.624 -7.074 -5.189 1.00 0.00 O ATOM 363 CB THR A 21 -7.279 -6.048 -4.191 1.00 0.00 C ATOM 364 OG1 THR A 21 -8.484 -5.860 -3.478 1.00 0.00 O ATOM 365 CG2 THR A 21 -7.669 -6.291 -5.648 1.00 0.00 C ATOM 0 H THR A 21 -6.538 -6.286 -1.709 1.00 0.00 H new ATOM 0 HA THR A 21 -6.706 -8.151 -3.967 1.00 0.00 H new ATOM 0 HB THR A 21 -6.643 -5.166 -4.121 1.00 0.00 H new ATOM 0 HG1 THR A 21 -8.373 -5.128 -2.836 1.00 0.00 H new ATOM 0 HG21 THR A 21 -8.281 -5.462 -6.004 1.00 0.00 H new ATOM 0 HG22 THR A 21 -6.769 -6.365 -6.258 1.00 0.00 H new ATOM 0 HG23 THR A 21 -8.236 -7.219 -5.723 1.00 0.00 H new ATOM 373 N ASN A 22 -4.058 -6.567 -3.082 1.00 0.00 N ATOM 374 CA ASN A 22 -2.665 -6.122 -3.279 1.00 0.00 C ATOM 375 C ASN A 22 -2.448 -4.860 -4.142 1.00 0.00 C ATOM 376 O ASN A 22 -1.321 -4.357 -4.203 1.00 0.00 O ATOM 377 CB ASN A 22 -1.734 -7.317 -3.593 1.00 0.00 C ATOM 378 CG ASN A 22 -1.199 -7.377 -5.021 1.00 0.00 C ATOM 379 OD1 ASN A 22 -0.003 -7.358 -5.254 1.00 0.00 O ATOM 380 ND2 ASN A 22 -2.057 -7.469 -6.016 1.00 0.00 N ATOM 0 H ASN A 22 -4.314 -6.555 -2.095 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.354 -5.727 -2.312 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.887 -7.285 -2.908 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -2.275 -8.240 -3.388 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -1.720 -7.524 -6.977 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -3.059 -7.485 -5.826 1.00 0.00 H new ATOM 387 N ALA A 23 -3.519 -4.299 -4.726 1.00 0.00 N ATOM 388 CA ALA A 23 -3.528 -3.000 -5.396 1.00 0.00 C ATOM 389 C ALA A 23 -2.755 -1.977 -4.549 1.00 0.00 C ATOM 390 O ALA A 23 -3.062 -1.773 -3.373 1.00 0.00 O ATOM 391 CB ALA A 23 -4.980 -2.569 -5.633 1.00 0.00 C ATOM 0 H ALA A 23 -4.430 -4.757 -4.742 1.00 0.00 H new ATOM 0 HA ALA A 23 -3.032 -3.066 -6.364 1.00 0.00 H new ATOM 0 HB1 ALA A 23 -4.995 -1.600 -6.133 1.00 0.00 H new ATOM 0 HB2 ALA A 23 -5.481 -3.308 -6.258 1.00 0.00 H new ATOM 0 HB3 ALA A 23 -5.497 -2.492 -4.677 1.00 0.00 H new ATOM 397 N SER A 24 -1.718 -1.383 -5.147 1.00 0.00 N ATOM 398 CA SER A 24 -0.725 -0.563 -4.456 1.00 0.00 C ATOM 399 C SER A 24 -0.518 0.778 -5.163 1.00 0.00 C ATOM 400 O SER A 24 -0.416 0.822 -6.386 1.00 0.00 O ATOM 401 CB SER A 24 0.589 -1.352 -4.396 1.00 0.00 C ATOM 402 OG SER A 24 0.470 -2.497 -3.564 1.00 0.00 O ATOM 0 H SER A 24 -1.544 -1.462 -6.149 1.00 0.00 H new ATOM 0 HA SER A 24 -1.076 -0.339 -3.449 1.00 0.00 H new ATOM 0 HB2 SER A 24 0.876 -1.660 -5.401 1.00 0.00 H new ATOM 0 HB3 SER A 24 1.384 -0.709 -4.020 1.00 0.00 H new ATOM 0 HG SER A 24 -0.316 -3.017 -3.833 1.00 0.00 H new ATOM 408 N GLN A 25 -0.467 1.867 -4.387 1.00 0.00 N ATOM 409 CA GLN A 25 -0.411 3.252 -4.874 1.00 0.00 C ATOM 410 C GLN A 25 0.188 4.178 -3.801 1.00 0.00 C ATOM 411 O GLN A 25 0.150 3.854 -2.619 1.00 0.00 O ATOM 412 CB GLN A 25 -1.823 3.716 -5.307 1.00 0.00 C ATOM 413 CG GLN A 25 -2.973 3.256 -4.391 1.00 0.00 C ATOM 414 CD GLN A 25 -4.317 3.840 -4.819 1.00 0.00 C ATOM 415 OE1 GLN A 25 -5.032 3.281 -5.635 1.00 0.00 O ATOM 416 NE2 GLN A 25 -4.706 4.978 -4.283 1.00 0.00 N ATOM 0 H GLN A 25 -0.463 1.807 -3.369 1.00 0.00 H new ATOM 0 HA GLN A 25 0.242 3.300 -5.746 1.00 0.00 H new ATOM 0 HB2 GLN A 25 -1.831 4.805 -5.355 1.00 0.00 H new ATOM 0 HB3 GLN A 25 -2.015 3.351 -6.316 1.00 0.00 H new ATOM 0 HG2 GLN A 25 -3.031 2.168 -4.402 1.00 0.00 H new ATOM 0 HG3 GLN A 25 -2.759 3.554 -3.364 1.00 0.00 H new ATOM 0 HE21 GLN A 25 -4.112 5.450 -3.601 1.00 0.00 H new ATOM 0 HE22 GLN A 25 -5.601 5.388 -4.550 1.00 0.00 H new ATOM 425 N PHE A 26 0.753 5.336 -4.172 1.00 0.00 N ATOM 426 CA PHE A 26 1.417 6.217 -3.195 1.00 0.00 C ATOM 427 C PHE A 26 0.464 6.843 -2.168 1.00 0.00 C ATOM 428 O PHE A 26 0.858 7.043 -1.020 1.00 0.00 O ATOM 429 CB PHE A 26 2.251 7.284 -3.916 1.00 0.00 C ATOM 430 CG PHE A 26 3.554 6.738 -4.470 1.00 0.00 C ATOM 431 CD1 PHE A 26 4.535 6.254 -3.580 1.00 0.00 C ATOM 432 CD2 PHE A 26 3.785 6.687 -5.857 1.00 0.00 C ATOM 433 CE1 PHE A 26 5.729 5.704 -4.075 1.00 0.00 C ATOM 434 CE2 PHE A 26 4.986 6.147 -6.352 1.00 0.00 C ATOM 435 CZ PHE A 26 5.956 5.653 -5.462 1.00 0.00 C ATOM 0 H PHE A 26 0.765 5.684 -5.131 1.00 0.00 H new ATOM 0 HA PHE A 26 2.082 5.580 -2.611 1.00 0.00 H new ATOM 0 HB2 PHE A 26 1.664 7.707 -4.731 1.00 0.00 H new ATOM 0 HB3 PHE A 26 2.468 8.097 -3.224 1.00 0.00 H new ATOM 0 HD1 PHE A 26 4.368 6.306 -2.514 1.00 0.00 H new ATOM 0 HD2 PHE A 26 3.040 7.063 -6.542 1.00 0.00 H new ATOM 0 HE1 PHE A 26 6.472 5.321 -3.391 1.00 0.00 H new ATOM 0 HE2 PHE A 26 5.163 6.112 -7.417 1.00 0.00 H new ATOM 0 HZ PHE A 26 6.876 5.234 -5.844 1.00 0.00 H new