USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 234 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 9 SER OG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= -0.429 X(o=-0.43,f=-0.85) USER MOD Single : A 17 THR OG1 : rot -29:sc= 0.2 USER MOD Single : A 18 ASN : amide:sc= -0.0667 X(o=-0.067,f=0) USER MOD Single : A 22 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 7 -7.879 -16.023 4.217 1.00 32.14 N ATOM 124 CA TRP A 7 -8.066 -14.933 5.169 1.00 62.21 C ATOM 125 C TRP A 7 -6.809 -14.719 6.005 1.00 35.34 C ATOM 126 O TRP A 7 -6.448 -13.585 6.321 1.00 31.11 O ATOM 127 CB TRP A 7 -9.259 -15.225 6.081 1.00 2.55 C ATOM 128 CG TRP A 7 -10.561 -15.315 5.346 1.00 70.15 C ATOM 129 CD1 TRP A 7 -11.468 -16.334 5.410 1.00 54.52 C ATOM 130 CD2 TRP A 7 -11.100 -14.352 4.435 1.00 50.13 C ATOM 131 NE1 TRP A 7 -12.539 -16.062 4.592 1.00 10.12 N ATOM 132 CE2 TRP A 7 -12.338 -14.851 3.984 1.00 71.00 C ATOM 133 CE3 TRP A 7 -10.659 -13.114 3.957 1.00 64.55 C ATOM 134 CZ2 TRP A 7 -13.135 -14.156 3.079 1.00 52.01 C ATOM 135 CZ3 TRP A 7 -11.451 -12.426 3.058 1.00 34.12 C ATOM 136 CH2 TRP A 7 -12.679 -12.947 2.627 1.00 21.55 C ATOM 0 HA TRP A 7 -8.264 -14.021 4.606 1.00 62.21 H new ATOM 0 HB2 TRP A 7 -9.083 -16.162 6.609 1.00 2.55 H new ATOM 0 HB3 TRP A 7 -9.330 -14.442 6.836 1.00 2.55 H new ATOM 0 HD1 TRP A 7 -11.360 -17.223 6.014 1.00 54.52 H new ATOM 0 HE1 TRP A 7 -13.351 -16.664 4.459 1.00 10.12 H new ATOM 0 HE3 TRP A 7 -9.716 -12.703 4.285 1.00 64.55 H new ATOM 0 HZ2 TRP A 7 -14.081 -14.557 2.745 1.00 52.01 H new ATOM 0 HZ3 TRP A 7 -11.118 -11.470 2.681 1.00 34.12 H new ATOM 0 HH2 TRP A 7 -13.276 -12.384 1.925 1.00 21.55 H new ATOM 147 N ALA A 8 -6.147 -15.815 6.362 1.00 15.02 N ATOM 148 CA ALA A 8 -4.930 -15.746 7.161 1.00 74.00 C ATOM 149 C ALA A 8 -3.845 -14.953 6.441 1.00 71.34 C ATOM 150 O ALA A 8 -3.101 -14.195 7.063 1.00 62.45 O ATOM 151 CB ALA A 8 -4.434 -17.146 7.489 1.00 62.23 C ATOM 0 H ALA A 8 -6.433 -16.761 6.110 1.00 15.02 H new ATOM 0 HA ALA A 8 -5.164 -15.229 8.091 1.00 74.00 H new ATOM 0 HB1 ALA A 8 -3.525 -17.079 8.086 1.00 62.23 H new ATOM 0 HB2 ALA A 8 -5.199 -17.681 8.052 1.00 62.23 H new ATOM 0 HB3 ALA A 8 -4.222 -17.683 6.564 1.00 62.23 H new ATOM 157 N SER A 9 -3.761 -15.134 5.126 1.00 12.52 N ATOM 158 CA SER A 9 -2.763 -14.439 4.322 1.00 40.43 C ATOM 159 C SER A 9 -3.119 -12.962 4.173 1.00 63.21 C ATOM 160 O SER A 9 -2.239 -12.110 4.043 1.00 5.33 O ATOM 161 CB SER A 9 -2.647 -15.089 2.941 1.00 10.33 C ATOM 162 OG SER A 9 -3.829 -14.892 2.184 1.00 32.41 O ATOM 0 H SER A 9 -4.372 -15.756 4.596 1.00 12.52 H new ATOM 0 HA SER A 9 -1.803 -14.514 4.833 1.00 40.43 H new ATOM 0 HB2 SER A 9 -1.795 -14.667 2.407 1.00 10.33 H new ATOM 0 HB3 SER A 9 -2.457 -16.156 3.053 1.00 10.33 H new ATOM 0 HG SER A 9 -3.729 -15.315 1.306 1.00 32.41 H new ATOM 168 N LEU A 10 -4.413 -12.667 4.192 1.00 20.20 N ATOM 169 CA LEU A 10 -4.888 -11.294 4.059 1.00 5.22 C ATOM 170 C LEU A 10 -4.219 -10.385 5.087 1.00 41.24 C ATOM 171 O LEU A 10 -4.033 -9.192 4.847 1.00 53.53 O ATOM 172 CB LEU A 10 -6.406 -11.239 4.226 1.00 73.22 C ATOM 173 CG LEU A 10 -7.098 -9.990 3.676 1.00 12.03 C ATOM 174 CD1 LEU A 10 -8.581 -10.250 3.465 1.00 31.55 C ATOM 175 CD2 LEU A 10 -6.889 -8.809 4.614 1.00 71.30 C ATOM 0 H LEU A 10 -5.153 -13.360 4.298 1.00 20.20 H new ATOM 0 HA LEU A 10 -4.626 -10.941 3.062 1.00 5.22 H new ATOM 0 HB2 LEU A 10 -6.837 -12.113 3.738 1.00 73.22 H new ATOM 0 HB3 LEU A 10 -6.638 -11.320 5.288 1.00 73.22 H new ATOM 0 HG LEU A 10 -6.653 -9.746 2.711 1.00 12.03 H new ATOM 0 HD11 LEU A 10 -9.056 -9.350 3.074 1.00 31.55 H new ATOM 0 HD12 LEU A 10 -8.710 -11.067 2.755 1.00 31.55 H new ATOM 0 HD13 LEU A 10 -9.042 -10.520 4.415 1.00 31.55 H new ATOM 0 HD21 LEU A 10 -7.388 -7.929 4.208 1.00 71.30 H new ATOM 0 HD22 LEU A 10 -7.307 -9.043 5.593 1.00 71.30 H new ATOM 0 HD23 LEU A 10 -5.822 -8.608 4.714 1.00 71.30 H new ATOM 187 N TRP A 11 -3.857 -10.958 6.228 1.00 34.42 N ATOM 188 CA TRP A 11 -3.207 -10.200 7.291 1.00 4.35 C ATOM 189 C TRP A 11 -1.757 -9.895 6.933 1.00 45.02 C ATOM 190 O TRP A 11 -1.219 -8.857 7.315 1.00 3.43 O ATOM 191 CB TRP A 11 -3.267 -10.975 8.609 1.00 72.35 C ATOM 192 CG TRP A 11 -4.566 -11.694 8.816 1.00 61.22 C ATOM 193 CD1 TRP A 11 -4.737 -12.938 9.351 1.00 71.13 C ATOM 194 CD2 TRP A 11 -5.873 -11.211 8.491 1.00 73.13 C ATOM 195 NE1 TRP A 11 -6.073 -13.259 9.377 1.00 1.22 N ATOM 196 CE2 TRP A 11 -6.791 -12.216 8.857 1.00 42.43 C ATOM 197 CE3 TRP A 11 -6.359 -10.028 7.928 1.00 12.54 C ATOM 198 CZ2 TRP A 11 -8.164 -12.071 8.676 1.00 62.03 C ATOM 199 CZ3 TRP A 11 -7.722 -9.886 7.749 1.00 53.03 C ATOM 200 CH2 TRP A 11 -8.612 -10.902 8.122 1.00 2.33 C ATOM 0 H TRP A 11 -4.002 -11.945 6.442 1.00 34.42 H new ATOM 0 HA TRP A 11 -3.740 -9.256 7.408 1.00 4.35 H new ATOM 0 HB2 TRP A 11 -2.452 -11.698 8.635 1.00 72.35 H new ATOM 0 HB3 TRP A 11 -3.106 -10.284 9.436 1.00 72.35 H new ATOM 0 HD1 TRP A 11 -3.940 -13.576 9.702 1.00 71.13 H new ATOM 0 HE1 TRP A 11 -6.466 -14.133 9.727 1.00 1.22 H new ATOM 0 HE3 TRP A 11 -5.681 -9.239 7.638 1.00 12.54 H new ATOM 0 HZ2 TRP A 11 -8.851 -12.853 8.963 1.00 62.03 H new ATOM 0 HZ3 TRP A 11 -8.108 -8.976 7.314 1.00 53.03 H new ATOM 0 HH2 TRP A 11 -9.672 -10.760 7.970 1.00 2.33 H new ATOM 211 N ASN A 12 -1.129 -10.806 6.196 1.00 51.34 N ATOM 212 CA ASN A 12 0.260 -10.632 5.786 1.00 20.02 C ATOM 213 C ASN A 12 0.350 -9.821 4.497 1.00 23.43 C ATOM 214 O ASN A 12 1.372 -9.196 4.215 1.00 25.14 O ATOM 215 CB ASN A 12 0.930 -11.994 5.594 1.00 42.25 C ATOM 216 CG ASN A 12 0.451 -13.022 6.601 1.00 40.45 C ATOM 217 OD1 ASN A 12 0.138 -14.158 6.243 1.00 23.12 O ATOM 218 ND2 ASN A 12 0.391 -12.627 7.867 1.00 42.42 N ATOM 0 H ASN A 12 -1.560 -11.672 5.871 1.00 51.34 H new ATOM 0 HA ASN A 12 0.780 -10.086 6.573 1.00 20.02 H new ATOM 0 HB2 ASN A 12 0.728 -12.356 4.586 1.00 42.25 H new ATOM 0 HB3 ASN A 12 2.010 -11.880 5.682 1.00 42.25 H new ATOM 0 HD21 ASN A 12 0.076 -13.275 8.589 1.00 42.42 H new ATOM 0 HD22 ASN A 12 0.660 -11.676 8.118 1.00 42.42 H new ATOM 225 N TRP A 13 -0.727 -9.836 3.719 1.00 21.41 N ATOM 226 CA TRP A 13 -0.770 -9.102 2.460 1.00 24.01 C ATOM 227 C TRP A 13 -1.187 -7.654 2.689 1.00 40.44 C ATOM 228 O TRP A 13 -0.478 -6.725 2.301 1.00 11.43 O ATOM 229 CB TRP A 13 -1.736 -9.777 1.486 1.00 54.03 C ATOM 230 CG TRP A 13 -1.995 -8.968 0.250 1.00 34.24 C ATOM 231 CD1 TRP A 13 -1.070 -8.533 -0.653 1.00 43.52 C ATOM 232 CD2 TRP A 13 -3.266 -8.497 -0.213 1.00 42.13 C ATOM 233 NE1 TRP A 13 -1.687 -7.818 -1.652 1.00 33.40 N ATOM 234 CE2 TRP A 13 -3.034 -7.783 -1.406 1.00 22.13 C ATOM 235 CE3 TRP A 13 -4.575 -8.610 0.260 1.00 34.41 C ATOM 236 CZ2 TRP A 13 -4.064 -7.186 -2.128 1.00 11.53 C ATOM 237 CZ3 TRP A 13 -5.596 -8.016 -0.457 1.00 34.50 C ATOM 238 CH2 TRP A 13 -5.337 -7.312 -1.641 1.00 12.12 C ATOM 0 H TRP A 13 -1.581 -10.348 3.938 1.00 21.41 H new ATOM 0 HA TRP A 13 0.231 -9.108 2.029 1.00 24.01 H new ATOM 0 HB2 TRP A 13 -1.332 -10.748 1.198 1.00 54.03 H new ATOM 0 HB3 TRP A 13 -2.682 -9.964 1.994 1.00 54.03 H new ATOM 0 HD1 TRP A 13 -0.008 -8.722 -0.592 1.00 43.52 H new ATOM 0 HE1 TRP A 13 -1.218 -7.384 -2.447 1.00 33.40 H new ATOM 0 HE3 TRP A 13 -4.786 -9.152 1.170 1.00 34.41 H new ATOM 0 HZ2 TRP A 13 -3.866 -6.643 -3.040 1.00 11.53 H new ATOM 0 HZ3 TRP A 13 -6.612 -8.096 -0.099 1.00 34.50 H new ATOM 0 HH2 TRP A 13 -6.157 -6.860 -2.179 1.00 12.12 H new ATOM 249 N PHE A 14 -2.341 -7.468 3.320 1.00 54.22 N ATOM 250 CA PHE A 14 -2.853 -6.131 3.599 1.00 40.34 C ATOM 251 C PHE A 14 -1.837 -5.314 4.391 1.00 41.44 C ATOM 252 O PHE A 14 -1.836 -4.084 4.337 1.00 51.10 O ATOM 253 CB PHE A 14 -4.170 -6.218 4.373 1.00 0.44 C ATOM 254 CG PHE A 14 -4.685 -4.883 4.831 1.00 32.40 C ATOM 255 CD1 PHE A 14 -5.439 -4.089 3.981 1.00 42.10 C ATOM 256 CD2 PHE A 14 -4.416 -4.423 6.110 1.00 40.43 C ATOM 257 CE1 PHE A 14 -5.915 -2.860 4.398 1.00 24.34 C ATOM 258 CE2 PHE A 14 -4.890 -3.195 6.532 1.00 12.42 C ATOM 259 CZ PHE A 14 -5.639 -2.412 5.676 1.00 72.14 C ATOM 0 H PHE A 14 -2.940 -8.226 3.648 1.00 54.22 H new ATOM 0 HA PHE A 14 -3.031 -5.631 2.647 1.00 40.34 H new ATOM 0 HB2 PHE A 14 -4.922 -6.692 3.742 1.00 0.44 H new ATOM 0 HB3 PHE A 14 -4.030 -6.862 5.241 1.00 0.44 H new ATOM 0 HD1 PHE A 14 -5.657 -4.435 2.981 1.00 42.10 H new ATOM 0 HD2 PHE A 14 -3.830 -5.030 6.784 1.00 40.43 H new ATOM 0 HE1 PHE A 14 -6.502 -2.251 3.726 1.00 24.34 H new ATOM 0 HE2 PHE A 14 -4.674 -2.848 7.532 1.00 12.42 H new ATOM 0 HZ PHE A 14 -6.008 -1.452 6.004 1.00 72.14 H new ATOM 269 N ASP A 15 -0.973 -6.007 5.126 1.00 54.23 N ATOM 270 CA ASP A 15 0.048 -5.347 5.929 1.00 5.42 C ATOM 271 C ASP A 15 1.149 -4.772 5.043 1.00 44.42 C ATOM 272 O ASP A 15 1.821 -3.810 5.416 1.00 10.30 O ATOM 273 CB ASP A 15 0.649 -6.328 6.937 1.00 74.54 C ATOM 274 CG ASP A 15 0.163 -6.076 8.351 1.00 65.52 C ATOM 275 OD1 ASP A 15 -0.998 -5.647 8.511 1.00 43.42 O ATOM 276 OD2 ASP A 15 0.945 -6.309 9.297 1.00 40.44 O ATOM 0 H ASP A 15 -0.960 -7.025 5.182 1.00 54.23 H new ATOM 0 HA ASP A 15 -0.425 -4.527 6.469 1.00 5.42 H new ATOM 0 HB2 ASP A 15 0.394 -7.347 6.644 1.00 74.54 H new ATOM 0 HB3 ASP A 15 1.736 -6.251 6.910 1.00 74.54 H new ATOM 281 N ILE A 16 1.328 -5.367 3.869 1.00 73.53 N ATOM 282 CA ILE A 16 2.347 -4.914 2.930 1.00 70.34 C ATOM 283 C ILE A 16 1.831 -3.764 2.072 1.00 35.33 C ATOM 284 O ILE A 16 2.564 -2.822 1.770 1.00 61.32 O ATOM 285 CB ILE A 16 2.812 -6.058 2.009 1.00 11.11 C ATOM 286 CG1 ILE A 16 3.369 -7.217 2.840 1.00 41.32 C ATOM 287 CG2 ILE A 16 3.858 -5.554 1.026 1.00 75.45 C ATOM 288 CD1 ILE A 16 3.512 -8.505 2.060 1.00 52.31 C ATOM 0 H ILE A 16 0.781 -6.164 3.545 1.00 73.53 H new ATOM 0 HA ILE A 16 3.193 -4.570 3.524 1.00 70.34 H new ATOM 0 HB ILE A 16 1.954 -6.421 1.443 1.00 11.11 H new ATOM 0 HG12 ILE A 16 4.343 -6.933 3.238 1.00 41.32 H new ATOM 0 HG13 ILE A 16 2.714 -7.389 3.694 1.00 41.32 H new ATOM 0 HG21 ILE A 16 4.177 -6.374 0.382 1.00 75.45 H new ATOM 0 HG22 ILE A 16 3.430 -4.758 0.416 1.00 75.45 H new ATOM 0 HG23 ILE A 16 4.717 -5.168 1.575 1.00 75.45 H new ATOM 0 HD11 ILE A 16 3.912 -9.282 2.711 1.00 52.31 H new ATOM 0 HD12 ILE A 16 2.536 -8.813 1.684 1.00 52.31 H new ATOM 0 HD13 ILE A 16 4.191 -8.349 1.222 1.00 52.31 H new ATOM 300 N THR A 17 0.563 -3.845 1.683 1.00 75.53 N ATOM 301 CA THR A 17 -0.054 -2.812 0.860 1.00 2.13 C ATOM 302 C THR A 17 -0.594 -1.675 1.720 1.00 71.01 C ATOM 303 O THR A 17 -0.871 -0.585 1.221 1.00 74.11 O ATOM 304 CB THR A 17 -1.200 -3.383 0.004 1.00 3.12 C ATOM 305 OG1 THR A 17 -1.680 -2.383 -0.902 1.00 2.13 O ATOM 306 CG2 THR A 17 -2.342 -3.868 0.884 1.00 4.42 C ATOM 0 H THR A 17 -0.058 -4.617 1.925 1.00 75.53 H new ATOM 0 HA THR A 17 0.724 -2.428 0.200 1.00 2.13 H new ATOM 0 HB THR A 17 -0.814 -4.230 -0.563 1.00 3.12 H new ATOM 0 HG1 THR A 17 -1.540 -1.495 -0.513 1.00 2.13 H new ATOM 0 HG21 THR A 17 -3.140 -4.267 0.258 1.00 4.42 H new ATOM 0 HG22 THR A 17 -1.980 -4.649 1.552 1.00 4.42 H new ATOM 0 HG23 THR A 17 -2.726 -3.036 1.474 1.00 4.42 H new ATOM 314 N ASN A 18 -0.740 -1.937 3.014 1.00 14.43 N ATOM 315 CA ASN A 18 -1.249 -0.934 3.945 1.00 42.24 C ATOM 316 C ASN A 18 -0.484 0.379 3.799 1.00 34.31 C ATOM 317 O ASN A 18 -1.077 1.431 3.556 1.00 65.30 O ATOM 318 CB ASN A 18 -1.143 -1.442 5.383 1.00 52.32 C ATOM 319 CG ASN A 18 -1.245 -0.322 6.401 1.00 72.12 C ATOM 320 OD1 ASN A 18 -2.342 0.095 6.773 1.00 43.30 O ATOM 321 ND2 ASN A 18 -0.099 0.169 6.857 1.00 23.12 N ATOM 0 H ASN A 18 -0.514 -2.834 3.443 1.00 14.43 H new ATOM 0 HA ASN A 18 -2.297 -0.752 3.708 1.00 42.24 H new ATOM 0 HB2 ASN A 18 -1.933 -2.170 5.567 1.00 52.32 H new ATOM 0 HB3 ASN A 18 -0.194 -1.962 5.513 1.00 52.32 H new ATOM 0 HD21 ASN A 18 -0.105 0.923 7.544 1.00 23.12 H new ATOM 0 HD22 ASN A 18 0.787 -0.208 6.520 1.00 23.12 H new ATOM 328 N TRP A 19 0.834 0.309 3.950 1.00 34.34 N ATOM 329 CA TRP A 19 1.679 1.492 3.836 1.00 64.14 C ATOM 330 C TRP A 19 1.975 1.810 2.375 1.00 60.34 C ATOM 331 O TRP A 19 2.142 2.973 2.003 1.00 32.53 O ATOM 332 CB TRP A 19 2.988 1.285 4.601 1.00 62.55 C ATOM 333 CG TRP A 19 3.970 0.417 3.873 1.00 10.33 C ATOM 334 CD1 TRP A 19 3.801 -0.890 3.515 1.00 41.24 C ATOM 335 CD2 TRP A 19 5.273 0.795 3.417 1.00 4.11 C ATOM 336 NE1 TRP A 19 4.921 -1.347 2.864 1.00 62.31 N ATOM 337 CE2 TRP A 19 5.839 -0.333 2.790 1.00 32.12 C ATOM 338 CE3 TRP A 19 6.017 1.977 3.475 1.00 60.24 C ATOM 339 CZ2 TRP A 19 7.112 -0.311 2.228 1.00 64.22 C ATOM 340 CZ3 TRP A 19 7.281 1.996 2.917 1.00 33.51 C ATOM 341 CH2 TRP A 19 7.818 0.858 2.299 1.00 3.04 C ATOM 0 H TRP A 19 1.340 -0.553 4.151 1.00 34.34 H new ATOM 0 HA TRP A 19 1.142 2.335 4.271 1.00 64.14 H new ATOM 0 HB2 TRP A 19 3.445 2.255 4.794 1.00 62.55 H new ATOM 0 HB3 TRP A 19 2.767 0.838 5.570 1.00 62.55 H new ATOM 0 HD1 TRP A 19 2.917 -1.478 3.714 1.00 41.24 H new ATOM 0 HE1 TRP A 19 5.048 -2.289 2.495 1.00 62.31 H new ATOM 0 HE3 TRP A 19 5.611 2.859 3.947 1.00 60.24 H new ATOM 0 HZ2 TRP A 19 7.528 -1.187 1.752 1.00 64.22 H new ATOM 0 HZ3 TRP A 19 7.865 2.903 2.958 1.00 33.51 H new ATOM 0 HH2 TRP A 19 8.808 0.905 1.871 1.00 3.04 H new ATOM 352 N LEU A 20 2.040 0.771 1.549 1.00 62.20 N ATOM 353 CA LEU A 20 2.315 0.941 0.126 1.00 5.14 C ATOM 354 C LEU A 20 1.249 1.808 -0.536 1.00 23.44 C ATOM 355 O LEU A 20 1.473 2.376 -1.605 1.00 24.41 O ATOM 356 CB LEU A 20 2.384 -0.422 -0.566 1.00 71.21 C ATOM 357 CG LEU A 20 3.670 -0.719 -1.338 1.00 44.14 C ATOM 358 CD1 LEU A 20 3.555 -2.042 -2.078 1.00 42.11 C ATOM 359 CD2 LEU A 20 3.983 0.412 -2.308 1.00 32.13 C ATOM 0 H LEU A 20 1.906 -0.197 1.840 1.00 62.20 H new ATOM 0 HA LEU A 20 3.277 1.442 0.024 1.00 5.14 H new ATOM 0 HB2 LEU A 20 2.250 -1.197 0.188 1.00 71.21 H new ATOM 0 HB3 LEU A 20 1.544 -0.500 -1.256 1.00 71.21 H new ATOM 0 HG LEU A 20 4.490 -0.796 -0.624 1.00 44.14 H new ATOM 0 HD11 LEU A 20 4.480 -2.236 -2.622 1.00 42.11 H new ATOM 0 HD12 LEU A 20 3.379 -2.845 -1.362 1.00 42.11 H new ATOM 0 HD13 LEU A 20 2.724 -1.994 -2.781 1.00 42.11 H new ATOM 0 HD21 LEU A 20 4.901 0.184 -2.849 1.00 32.13 H new ATOM 0 HD22 LEU A 20 3.162 0.521 -3.017 1.00 32.13 H new ATOM 0 HD23 LEU A 20 4.110 1.342 -1.754 1.00 32.13 H new ATOM 371 N TRP A 21 0.091 1.905 0.107 1.00 11.31 N ATOM 372 CA TRP A 21 -1.009 2.705 -0.419 1.00 32.44 C ATOM 373 C TRP A 21 -0.607 4.170 -0.543 1.00 43.12 C ATOM 374 O TRP A 21 -0.929 4.830 -1.531 1.00 64.34 O ATOM 375 CB TRP A 21 -2.238 2.575 0.483 1.00 23.00 C ATOM 376 CG TRP A 21 -3.447 3.276 -0.056 1.00 12.43 C ATOM 377 CD1 TRP A 21 -4.509 2.705 -0.696 1.00 12.24 C ATOM 378 CD2 TRP A 21 -3.717 4.681 -0.003 1.00 12.42 C ATOM 379 NE1 TRP A 21 -5.424 3.669 -1.044 1.00 42.43 N ATOM 380 CE2 TRP A 21 -4.961 4.891 -0.629 1.00 71.21 C ATOM 381 CE3 TRP A 21 -3.031 5.783 0.515 1.00 50.00 C ATOM 382 CZ2 TRP A 21 -5.529 6.156 -0.752 1.00 74.20 C ATOM 383 CZ3 TRP A 21 -3.596 7.038 0.392 1.00 2.23 C ATOM 384 CH2 TRP A 21 -4.836 7.216 -0.236 1.00 64.11 C ATOM 0 H TRP A 21 -0.110 1.440 0.992 1.00 11.31 H new ATOM 0 HA TRP A 21 -1.255 2.330 -1.413 1.00 32.44 H new ATOM 0 HB2 TRP A 21 -2.470 1.519 0.619 1.00 23.00 H new ATOM 0 HB3 TRP A 21 -2.002 2.979 1.467 1.00 23.00 H new ATOM 0 HD1 TRP A 21 -4.615 1.650 -0.899 1.00 12.24 H new ATOM 0 HE1 TRP A 21 -6.304 3.503 -1.532 1.00 42.43 H new ATOM 0 HE3 TRP A 21 -2.076 5.656 1.003 1.00 50.00 H new ATOM 0 HZ2 TRP A 21 -6.483 6.295 -1.238 1.00 74.20 H new ATOM 0 HZ3 TRP A 21 -3.073 7.896 0.787 1.00 2.23 H new ATOM 0 HH2 TRP A 21 -5.252 8.209 -0.314 1.00 64.11 H new ATOM 395 N TYR A 22 0.098 4.672 0.464 1.00 54.41 N ATOM 396 CA TYR A 22 0.542 6.061 0.468 1.00 60.02 C ATOM 397 C TYR A 22 1.580 6.305 -0.624 1.00 72.44 C ATOM 398 O TYR A 22 1.587 7.356 -1.265 1.00 21.30 O ATOM 399 CB TYR A 22 1.128 6.428 1.833 1.00 43.15 C ATOM 400 CG TYR A 22 1.266 7.917 2.052 1.00 0.14 C ATOM 401 CD1 TYR A 22 0.246 8.790 1.693 1.00 74.02 C ATOM 402 CD2 TYR A 22 2.417 8.452 2.617 1.00 43.21 C ATOM 403 CE1 TYR A 22 0.368 10.152 1.891 1.00 43.11 C ATOM 404 CE2 TYR A 22 2.547 9.813 2.820 1.00 23.52 C ATOM 405 CZ TYR A 22 1.520 10.658 2.455 1.00 63.45 C ATOM 406 OH TYR A 22 1.647 12.014 2.654 1.00 24.11 O ATOM 0 H TYR A 22 0.374 4.138 1.288 1.00 54.41 H new ATOM 0 HA TYR A 22 -0.324 6.692 0.269 1.00 60.02 H new ATOM 0 HB2 TYR A 22 0.493 6.012 2.615 1.00 43.15 H new ATOM 0 HB3 TYR A 22 2.108 5.962 1.936 1.00 43.15 H new ATOM 0 HD1 TYR A 22 -0.658 8.397 1.252 1.00 74.02 H new ATOM 0 HD2 TYR A 22 3.224 7.793 2.902 1.00 43.21 H new ATOM 0 HE1 TYR A 22 -0.434 10.816 1.606 1.00 43.11 H new ATOM 0 HE2 TYR A 22 3.448 10.212 3.262 1.00 23.52 H new ATOM 0 HH TYR A 22 2.518 12.205 3.061 1.00 24.11 H new ATOM 416 N ILE A 23 2.452 5.324 -0.831 1.00 5.33 N ATOM 417 CA ILE A 23 3.492 5.430 -1.847 1.00 43.40 C ATOM 418 C ILE A 23 2.904 5.828 -3.197 1.00 25.53 C ATOM 419 O ILE A 23 3.356 6.784 -3.825 1.00 41.11 O ATOM 420 CB ILE A 23 4.262 4.105 -2.004 1.00 70.21 C ATOM 421 CG1 ILE A 23 5.313 3.966 -0.901 1.00 22.21 C ATOM 422 CG2 ILE A 23 4.915 4.032 -3.376 1.00 71.23 C ATOM 423 CD1 ILE A 23 4.720 3.830 0.484 1.00 4.45 C ATOM 0 H ILE A 23 2.459 4.448 -0.309 1.00 5.33 H new ATOM 0 HA ILE A 23 4.182 6.204 -1.513 1.00 43.40 H new ATOM 0 HB ILE A 23 3.556 3.279 -1.914 1.00 70.21 H new ATOM 0 HG12 ILE A 23 5.933 3.094 -1.109 1.00 22.21 H new ATOM 0 HG13 ILE A 23 5.969 4.837 -0.923 1.00 22.21 H new ATOM 0 HG21 ILE A 23 5.455 3.090 -3.472 1.00 71.23 H new ATOM 0 HG22 ILE A 23 4.148 4.090 -4.148 1.00 71.23 H new ATOM 0 HG23 ILE A 23 5.611 4.863 -3.493 1.00 71.23 H new ATOM 0 HD11 ILE A 23 5.522 3.736 1.216 1.00 4.45 H new ATOM 0 HD12 ILE A 23 4.123 4.713 0.712 1.00 4.45 H new ATOM 0 HD13 ILE A 23 4.087 2.943 0.523 1.00 4.45 H new ATOM 435 N LYS A 24 1.893 5.086 -3.636 1.00 62.33 N ATOM 436 CA LYS A 24 1.240 5.362 -4.910 1.00 65.51 C ATOM 437 C LYS A 24 0.778 6.813 -4.982 1.00 40.12 C ATOM 438 O LYS A 24 0.747 7.413 -6.058 1.00 14.42 O ATOM 439 CB LYS A 24 0.046 4.424 -5.107 1.00 13.20 C ATOM 440 CG LYS A 24 0.367 3.198 -5.943 1.00 32.30 C ATOM 441 CD LYS A 24 -0.748 2.168 -5.873 1.00 54.30 C ATOM 442 CE LYS A 24 -0.498 1.149 -4.772 1.00 61.31 C ATOM 443 NZ LYS A 24 -1.647 0.216 -4.609 1.00 31.33 N ATOM 0 H LYS A 24 1.508 4.289 -3.129 1.00 62.33 H new ATOM 0 HA LYS A 24 1.964 5.191 -5.706 1.00 65.51 H new ATOM 0 HB2 LYS A 24 -0.318 4.103 -4.131 1.00 13.20 H new ATOM 0 HB3 LYS A 24 -0.764 4.976 -5.583 1.00 13.20 H new ATOM 0 HG2 LYS A 24 0.525 3.495 -6.980 1.00 32.30 H new ATOM 0 HG3 LYS A 24 1.298 2.752 -5.594 1.00 32.30 H new ATOM 0 HD2 LYS A 24 -1.699 2.671 -5.696 1.00 54.30 H new ATOM 0 HD3 LYS A 24 -0.832 1.656 -6.832 1.00 54.30 H new ATOM 0 HE2 LYS A 24 0.403 0.580 -5.002 1.00 61.31 H new ATOM 0 HE3 LYS A 24 -0.315 1.668 -3.831 1.00 61.31 H new ATOM 0 HZ1 LYS A 24 -1.438 -0.463 -3.849 1.00 31.33 H new ATOM 0 HZ2 LYS A 24 -2.501 0.757 -4.365 1.00 31.33 H new ATOM 0 HZ3 LYS A 24 -1.806 -0.298 -5.499 1.00 31.33 H new ATOM 457 N LEU A 25 0.420 7.373 -3.832 1.00 4.22 N ATOM 458 CA LEU A 25 -0.038 8.756 -3.764 1.00 15.31 C ATOM 459 C LEU A 25 1.138 9.725 -3.842 1.00 74.04 C ATOM 460 O LEU A 25 0.997 10.850 -4.324 1.00 21.43 O ATOM 461 CB LEU A 25 -0.823 8.992 -2.471 1.00 63.44 C ATOM 462 CG LEU A 25 -2.339 8.823 -2.566 1.00 54.42 C ATOM 463 CD1 LEU A 25 -2.943 9.910 -3.443 1.00 21.42 C ATOM 464 CD2 LEU A 25 -2.691 7.444 -3.105 1.00 2.14 C ATOM 0 H LEU A 25 0.438 6.890 -2.934 1.00 4.22 H new ATOM 0 HA LEU A 25 -0.692 8.938 -4.617 1.00 15.31 H new ATOM 0 HB2 LEU A 25 -0.448 8.306 -1.712 1.00 63.44 H new ATOM 0 HB3 LEU A 25 -0.611 10.002 -2.120 1.00 63.44 H new ATOM 0 HG LEU A 25 -2.759 8.917 -1.564 1.00 54.42 H new ATOM 0 HD11 LEU A 25 -4.023 9.774 -3.499 1.00 21.42 H new ATOM 0 HD12 LEU A 25 -2.722 10.888 -3.015 1.00 21.42 H new ATOM 0 HD13 LEU A 25 -2.517 9.848 -4.444 1.00 21.42 H new ATOM 0 HD21 LEU A 25 -3.775 7.343 -3.165 1.00 2.14 H new ATOM 0 HD22 LEU A 25 -2.259 7.320 -4.098 1.00 2.14 H new ATOM 0 HD23 LEU A 25 -2.292 6.680 -2.438 1.00 2.14 H new ATOM 476 N PHE A 26 2.296 9.280 -3.369 1.00 40.10 N ATOM 477 CA PHE A 26 3.497 10.107 -3.386 1.00 62.00 C ATOM 478 C PHE A 26 4.029 10.262 -4.808 1.00 5.24 C ATOM 479 O PHE A 26 4.588 11.301 -5.163 1.00 13.02 O ATOM 480 CB PHE A 26 4.577 9.495 -2.489 1.00 54.45 C ATOM 481 CG PHE A 26 5.918 10.154 -2.633 1.00 23.32 C ATOM 482 CD1 PHE A 26 6.028 11.535 -2.660 1.00 65.41 C ATOM 483 CD2 PHE A 26 7.071 9.392 -2.741 1.00 13.11 C ATOM 484 CE1 PHE A 26 7.262 12.142 -2.794 1.00 12.44 C ATOM 485 CE2 PHE A 26 8.308 9.995 -2.873 1.00 61.43 C ATOM 486 CZ PHE A 26 8.403 11.371 -2.898 1.00 45.33 C ATOM 0 H PHE A 26 2.429 8.351 -2.969 1.00 40.10 H new ATOM 0 HA PHE A 26 3.234 11.094 -3.005 1.00 62.00 H new ATOM 0 HB2 PHE A 26 4.257 9.564 -1.449 1.00 54.45 H new ATOM 0 HB3 PHE A 26 4.675 8.435 -2.723 1.00 54.45 H new ATOM 0 HD1 PHE A 26 5.140 12.143 -2.575 1.00 65.41 H new ATOM 0 HD2 PHE A 26 7.002 8.314 -2.722 1.00 13.11 H new ATOM 0 HE1 PHE A 26 7.334 13.219 -2.817 1.00 12.44 H new ATOM 0 HE2 PHE A 26 9.199 9.390 -2.956 1.00 61.43 H new ATOM 0 HZ PHE A 26 9.368 11.845 -2.999 1.00 45.33 H new ATOM 496 N ILE A 27 3.853 9.224 -5.616 1.00 74.41 N ATOM 497 CA ILE A 27 4.315 9.244 -6.999 1.00 52.43 C ATOM 498 C ILE A 27 3.601 10.329 -7.800 1.00 23.40 C ATOM 499 O ILE A 27 4.168 10.902 -8.730 1.00 21.11 O ATOM 500 CB ILE A 27 4.094 7.884 -7.687 1.00 52.32 C ATOM 501 CG1 ILE A 27 4.753 6.765 -6.877 1.00 44.22 C ATOM 502 CG2 ILE A 27 4.643 7.913 -9.105 1.00 21.30 C ATOM 503 CD1 ILE A 27 4.408 5.378 -7.371 1.00 14.14 C ATOM 0 H ILE A 27 3.393 8.357 -5.338 1.00 74.41 H new ATOM 0 HA ILE A 27 5.383 9.458 -6.972 1.00 52.43 H new ATOM 0 HB ILE A 27 3.023 7.688 -7.737 1.00 52.32 H new ATOM 0 HG12 ILE A 27 5.835 6.894 -6.908 1.00 44.22 H new ATOM 0 HG13 ILE A 27 4.450 6.856 -5.834 1.00 44.22 H new ATOM 0 HG21 ILE A 27 4.479 6.945 -9.578 1.00 21.30 H new ATOM 0 HG22 ILE A 27 4.132 8.688 -9.677 1.00 21.30 H new ATOM 0 HG23 ILE A 27 5.711 8.127 -9.077 1.00 21.30 H new ATOM 0 HD11 ILE A 27 4.910 4.635 -6.750 1.00 14.14 H new ATOM 0 HD12 ILE A 27 3.330 5.229 -7.314 1.00 14.14 H new ATOM 0 HD13 ILE A 27 4.736 5.268 -8.405 1.00 14.14 H new ATOM 515 N MET A 28 2.355 10.605 -7.431 1.00 74.05 N ATOM 516 CA MET A 28 1.565 11.623 -8.114 1.00 74.14 C ATOM 517 C MET A 28 1.831 13.005 -7.525 1.00 62.23 C ATOM 518 O MET A 28 2.153 13.947 -8.250 1.00 25.24 O ATOM 519 CB MET A 28 0.074 11.293 -8.017 1.00 22.25 C ATOM 520 CG MET A 28 -0.279 9.911 -8.543 1.00 0.01 C ATOM 521 SD MET A 28 -2.001 9.784 -9.062 1.00 2.33 S ATOM 522 CE MET A 28 -2.816 9.574 -7.481 1.00 61.42 C ATOM 0 H MET A 28 1.871 10.139 -6.664 1.00 74.05 H new ATOM 0 HA MET A 28 1.860 11.632 -9.163 1.00 74.14 H new ATOM 0 HB2 MET A 28 -0.239 11.367 -6.976 1.00 22.25 H new ATOM 0 HB3 MET A 28 -0.492 12.040 -8.574 1.00 22.25 H new ATOM 0 HG2 MET A 28 0.369 9.671 -9.386 1.00 0.01 H new ATOM 0 HG3 MET A 28 -0.082 9.170 -7.768 1.00 0.01 H new ATOM 0 HE1 MET A 28 -3.891 9.481 -7.635 1.00 61.42 H new ATOM 0 HE2 MET A 28 -2.440 8.674 -6.994 1.00 61.42 H new ATOM 0 HE3 MET A 28 -2.614 10.439 -6.850 1.00 61.42 H new ATOM 532 N ILE A 29 1.695 13.117 -6.208 1.00 24.32 N ATOM 533 CA ILE A 29 1.922 14.384 -5.522 1.00 72.52 C ATOM 534 C ILE A 29 3.274 14.978 -5.901 1.00 63.02 C ATOM 535 O ILE A 29 3.387 16.175 -6.165 1.00 55.45 O ATOM 536 CB ILE A 29 1.858 14.215 -3.993 1.00 74.25 C ATOM 537 CG1 ILE A 29 0.489 13.673 -3.575 1.00 20.54 C ATOM 538 CG2 ILE A 29 2.142 15.540 -3.302 1.00 42.23 C ATOM 539 CD1 ILE A 29 0.507 12.945 -2.249 1.00 41.12 C ATOM 0 H ILE A 29 1.429 12.347 -5.595 1.00 24.32 H new ATOM 0 HA ILE A 29 1.129 15.061 -5.837 1.00 72.52 H new ATOM 0 HB ILE A 29 2.620 13.498 -3.689 1.00 74.25 H new ATOM 0 HG12 ILE A 29 -0.218 14.501 -3.516 1.00 20.54 H new ATOM 0 HG13 ILE A 29 0.124 12.996 -4.347 1.00 20.54 H new ATOM 0 HG21 ILE A 29 2.093 15.405 -2.222 1.00 42.23 H new ATOM 0 HG22 ILE A 29 3.137 15.889 -3.579 1.00 42.23 H new ATOM 0 HG23 ILE A 29 1.400 16.277 -3.609 1.00 42.23 H new ATOM 0 HD11 ILE A 29 -0.496 12.588 -2.016 1.00 41.12 H new ATOM 0 HD12 ILE A 29 1.189 12.097 -2.309 1.00 41.12 H new ATOM 0 HD13 ILE A 29 0.841 13.625 -1.465 1.00 41.12 H new ATOM 551 N VAL A 30 4.300 14.133 -5.926 1.00 22.10 N ATOM 552 CA VAL A 30 5.646 14.574 -6.275 1.00 32.31 C ATOM 553 C VAL A 30 5.697 15.103 -7.704 1.00 24.12 C ATOM 554 O VAL A 30 6.493 15.985 -8.022 1.00 3.55 O ATOM 555 CB VAL A 30 6.667 13.431 -6.124 1.00 41.42 C ATOM 556 CG1 VAL A 30 6.412 12.346 -7.159 1.00 42.22 C ATOM 557 CG2 VAL A 30 8.086 13.967 -6.241 1.00 4.24 C ATOM 0 H VAL A 30 4.225 13.139 -5.709 1.00 22.10 H new ATOM 0 HA VAL A 30 5.906 15.376 -5.585 1.00 32.31 H new ATOM 0 HB VAL A 30 6.549 12.990 -5.134 1.00 41.42 H new ATOM 0 HG11 VAL A 30 7.143 11.547 -7.036 1.00 42.22 H new ATOM 0 HG12 VAL A 30 5.408 11.943 -7.024 1.00 42.22 H new ATOM 0 HG13 VAL A 30 6.501 12.769 -8.159 1.00 42.22 H new ATOM 0 HG21 VAL A 30 8.795 13.146 -6.132 1.00 4.24 H new ATOM 0 HG22 VAL A 30 8.219 14.434 -7.217 1.00 4.24 H new ATOM 0 HG23 VAL A 30 8.262 14.705 -5.458 1.00 4.24 H new ATOM 567 N GLY A 31 4.842 14.557 -8.563 1.00 23.44 N ATOM 568 CA GLY A 31 4.806 14.986 -9.948 1.00 73.30 C ATOM 569 C GLY A 31 4.234 16.380 -10.108 1.00 73.44 C ATOM 570 O GLY A 31 4.516 17.066 -11.091 1.00 42.32 O ATOM 0 H GLY A 31 4.173 13.825 -8.324 1.00 23.44 H new ATOM 0 HA2 GLY A 31 5.815 14.961 -10.359 1.00 73.30 H new ATOM 0 HA3 GLY A 31 4.208 14.283 -10.528 1.00 73.30 H new ATOM 574 N LYS A 32 3.425 16.801 -9.142 1.00 11.02 N ATOM 575 CA LYS A 32 2.811 18.122 -9.179 1.00 52.24 C ATOM 576 C LYS A 32 3.860 19.205 -9.404 1.00 4.33 C ATOM 577 O LYS A 32 3.749 20.011 -10.328 1.00 50.15 O ATOM 578 CB LYS A 32 2.055 18.392 -7.876 1.00 15.41 C ATOM 579 CG LYS A 32 0.996 17.351 -7.560 1.00 15.02 C ATOM 580 CD LYS A 32 -0.405 17.924 -7.688 1.00 13.40 C ATOM 581 CE LYS A 32 -1.010 18.230 -6.325 1.00 70.43 C ATOM 582 NZ LYS A 32 -2.467 17.930 -6.285 1.00 54.04 N ATOM 0 H LYS A 32 3.179 16.245 -8.323 1.00 11.02 H new ATOM 0 HA LYS A 32 2.108 18.144 -10.012 1.00 52.24 H new ATOM 0 HB2 LYS A 32 2.769 18.433 -7.053 1.00 15.41 H new ATOM 0 HB3 LYS A 32 1.582 19.372 -7.937 1.00 15.41 H new ATOM 0 HG2 LYS A 32 1.106 16.502 -8.235 1.00 15.02 H new ATOM 0 HG3 LYS A 32 1.145 16.975 -6.548 1.00 15.02 H new ATOM 0 HD2 LYS A 32 -0.373 18.835 -8.286 1.00 13.40 H new ATOM 0 HD3 LYS A 32 -1.041 17.216 -8.219 1.00 13.40 H new ATOM 0 HE2 LYS A 32 -0.498 17.645 -5.561 1.00 70.43 H new ATOM 0 HE3 LYS A 32 -0.849 19.281 -6.084 1.00 70.43 H new ATOM 0 HZ1 LYS A 32 -2.841 18.152 -5.340 1.00 54.04 H new ATOM 0 HZ2 LYS A 32 -2.960 18.506 -6.997 1.00 54.04 H new ATOM 0 HZ3 LYS A 32 -2.620 16.922 -6.490 1.00 54.04 H new