USER MOD reduce.3.24.130724 H: found=0, std=0, add=233, rem=0, adj=4 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= -0.0111 X(o=-0.011,f=0) USER MOD Single : A 17 THR OG1 : rot -29:sc= 0.166 USER MOD Single : A 18 ASN : amide:sc= -0.369 K(o=-0.37,f=-1.2!) 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 -166:sc= 0 (180deg=-0.089) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 7 -7.701 -16.012 4.256 1.00 52.23 N ATOM 124 CA TRP A 7 -7.894 -15.049 5.334 1.00 40.13 C ATOM 125 C TRP A 7 -6.606 -14.853 6.125 1.00 53.40 C ATOM 126 O TRP A 7 -6.197 -13.723 6.393 1.00 74.11 O ATOM 127 CB TRP A 7 -9.015 -15.514 6.266 1.00 4.32 C ATOM 128 CG TRP A 7 -10.360 -15.546 5.608 1.00 74.34 C ATOM 129 CD1 TRP A 7 -11.182 -16.629 5.473 1.00 20.45 C ATOM 130 CD2 TRP A 7 -11.040 -14.447 4.992 1.00 44.12 C ATOM 131 NE1 TRP A 7 -12.330 -16.269 4.811 1.00 74.01 N ATOM 132 CE2 TRP A 7 -12.269 -14.936 4.505 1.00 5.01 C ATOM 133 CE3 TRP A 7 -10.731 -13.097 4.804 1.00 24.14 C ATOM 134 CZ2 TRP A 7 -13.184 -14.122 3.844 1.00 15.53 C ATOM 135 CZ3 TRP A 7 -11.641 -12.290 4.148 1.00 22.32 C ATOM 136 CH2 TRP A 7 -12.856 -12.804 3.675 1.00 12.25 C ATOM 0 HA TRP A 7 -8.174 -14.094 4.890 1.00 40.13 H new ATOM 0 HB2 TRP A 7 -8.777 -16.510 6.639 1.00 4.32 H new ATOM 0 HB3 TRP A 7 -9.057 -14.851 7.130 1.00 4.32 H new ATOM 0 HD1 TRP A 7 -10.961 -17.623 5.834 1.00 20.45 H new ATOM 0 HE1 TRP A 7 -13.103 -16.894 4.584 1.00 74.01 H new ATOM 0 HE3 TRP A 7 -9.797 -12.692 5.165 1.00 24.14 H new ATOM 0 HZ2 TRP A 7 -14.120 -14.516 3.477 1.00 15.53 H new ATOM 0 HZ3 TRP A 7 -11.412 -11.245 3.997 1.00 22.32 H new ATOM 0 HH2 TRP A 7 -13.547 -12.147 3.167 1.00 12.25 H new ATOM 147 N ALA A 8 -5.971 -15.959 6.498 1.00 42.01 N ATOM 148 CA ALA A 8 -4.728 -15.907 7.257 1.00 4.30 C ATOM 149 C ALA A 8 -3.677 -15.070 6.534 1.00 11.41 C ATOM 150 O ALA A 8 -2.913 -14.337 7.163 1.00 71.41 O ATOM 151 CB ALA A 8 -4.203 -17.314 7.508 1.00 52.44 C ATOM 0 H ALA A 8 -6.297 -16.902 6.287 1.00 42.01 H new ATOM 0 HA ALA A 8 -4.937 -15.432 8.216 1.00 4.30 H new ATOM 0 HB1 ALA A 8 -3.274 -17.260 8.076 1.00 52.44 H new ATOM 0 HB2 ALA A 8 -4.941 -17.882 8.073 1.00 52.44 H new ATOM 0 HB3 ALA A 8 -4.017 -17.808 6.555 1.00 52.44 H new ATOM 157 N SER A 9 -3.644 -15.184 5.210 1.00 73.33 N ATOM 158 CA SER A 9 -2.685 -14.441 4.402 1.00 54.22 C ATOM 159 C SER A 9 -3.078 -12.970 4.308 1.00 73.44 C ATOM 160 O SER A 9 -2.227 -12.099 4.121 1.00 33.13 O ATOM 161 CB SER A 9 -2.589 -15.047 3.000 1.00 55.43 C ATOM 162 OG SER A 9 -1.248 -15.364 2.672 1.00 74.24 O ATOM 0 H SER A 9 -4.271 -15.784 4.674 1.00 73.33 H new ATOM 0 HA SER A 9 -1.711 -14.508 4.886 1.00 54.22 H new ATOM 0 HB2 SER A 9 -3.202 -15.947 2.947 1.00 55.43 H new ATOM 0 HB3 SER A 9 -2.989 -14.345 2.269 1.00 55.43 H new ATOM 0 HG SER A 9 -1.214 -15.751 1.772 1.00 74.24 H new ATOM 168 N LEU A 10 -4.372 -12.701 4.437 1.00 61.13 N ATOM 169 CA LEU A 10 -4.880 -11.335 4.367 1.00 50.04 C ATOM 170 C LEU A 10 -4.147 -10.429 5.350 1.00 31.24 C ATOM 171 O LEU A 10 -4.004 -9.229 5.116 1.00 62.12 O ATOM 172 CB LEU A 10 -6.382 -11.313 4.658 1.00 22.12 C ATOM 173 CG LEU A 10 -7.139 -10.070 4.189 1.00 21.44 C ATOM 174 CD1 LEU A 10 -8.630 -10.356 4.096 1.00 1.20 C ATOM 175 CD2 LEU A 10 -6.876 -8.901 5.126 1.00 55.21 C ATOM 0 H LEU A 10 -5.089 -13.410 4.591 1.00 61.13 H new ATOM 0 HA LEU A 10 -4.706 -10.961 3.358 1.00 50.04 H new ATOM 0 HB2 LEU A 10 -6.835 -12.187 4.191 1.00 22.12 H new ATOM 0 HB3 LEU A 10 -6.525 -11.416 5.734 1.00 22.12 H new ATOM 0 HG LEU A 10 -6.779 -9.802 3.196 1.00 21.44 H new ATOM 0 HD11 LEU A 10 -9.152 -9.460 3.761 1.00 1.20 H new ATOM 0 HD12 LEU A 10 -8.802 -11.164 3.385 1.00 1.20 H new ATOM 0 HD13 LEU A 10 -9.006 -10.650 5.076 1.00 1.20 H new ATOM 0 HD21 LEU A 10 -7.423 -8.025 4.777 1.00 55.21 H new ATOM 0 HD22 LEU A 10 -7.208 -9.159 6.132 1.00 55.21 H new ATOM 0 HD23 LEU A 10 -5.809 -8.680 5.142 1.00 55.21 H new ATOM 187 N TRP A 11 -3.681 -11.013 6.449 1.00 54.13 N ATOM 188 CA TRP A 11 -2.959 -10.258 7.468 1.00 72.43 C ATOM 189 C TRP A 11 -1.550 -9.918 6.996 1.00 34.23 C ATOM 190 O TRP A 11 -1.002 -8.875 7.349 1.00 55.34 O ATOM 191 CB TRP A 11 -2.896 -11.054 8.772 1.00 73.25 C ATOM 192 CG TRP A 11 -4.160 -11.802 9.073 1.00 4.22 C ATOM 193 CD1 TRP A 11 -4.263 -13.058 9.600 1.00 52.35 C ATOM 194 CD2 TRP A 11 -5.500 -11.340 8.865 1.00 3.41 C ATOM 195 NE1 TRP A 11 -5.586 -13.405 9.731 1.00 52.10 N ATOM 196 CE2 TRP A 11 -6.364 -12.368 9.288 1.00 50.03 C ATOM 197 CE3 TRP A 11 -6.052 -10.159 8.364 1.00 41.45 C ATOM 198 CZ2 TRP A 11 -7.750 -12.248 9.223 1.00 63.01 C ATOM 199 CZ3 TRP A 11 -7.427 -10.041 8.300 1.00 1.40 C ATOM 200 CH2 TRP A 11 -8.264 -11.080 8.728 1.00 1.13 C ATOM 0 H TRP A 11 -3.790 -12.006 6.657 1.00 54.13 H new ATOM 0 HA TRP A 11 -3.497 -9.327 7.645 1.00 72.43 H new ATOM 0 HB2 TRP A 11 -2.068 -11.761 8.718 1.00 73.25 H new ATOM 0 HB3 TRP A 11 -2.681 -10.373 9.595 1.00 73.25 H new ATOM 0 HD1 TRP A 11 -3.428 -13.686 9.873 1.00 52.35 H new ATOM 0 HE1 TRP A 11 -5.933 -14.291 10.099 1.00 52.10 H new ATOM 0 HE3 TRP A 11 -5.415 -9.352 8.032 1.00 41.45 H new ATOM 0 HZ2 TRP A 11 -8.396 -13.048 9.552 1.00 63.01 H new ATOM 0 HZ3 TRP A 11 -7.864 -9.132 7.913 1.00 1.40 H new ATOM 0 HH2 TRP A 11 -9.335 -10.957 8.666 1.00 1.13 H new ATOM 211 N ASN A 12 -0.968 -10.806 6.197 1.00 61.42 N ATOM 212 CA ASN A 12 0.380 -10.599 5.677 1.00 74.40 C ATOM 213 C ASN A 12 0.347 -9.769 4.397 1.00 22.32 C ATOM 214 O ASN A 12 1.333 -9.123 4.040 1.00 60.23 O ATOM 215 CB ASN A 12 1.057 -11.944 5.409 1.00 52.21 C ATOM 216 CG ASN A 12 1.516 -12.625 6.684 1.00 32.32 C ATOM 217 OD1 ASN A 12 2.710 -12.675 6.979 1.00 70.41 O ATOM 218 ND2 ASN A 12 0.566 -13.153 7.447 1.00 2.11 N ATOM 0 H ASN A 12 -1.408 -11.675 5.895 1.00 61.42 H new ATOM 0 HA ASN A 12 0.953 -10.055 6.427 1.00 74.40 H new ATOM 0 HB2 ASN A 12 0.363 -12.598 4.881 1.00 52.21 H new ATOM 0 HB3 ASN A 12 1.914 -11.792 4.753 1.00 52.21 H new ATOM 0 HD21 ASN A 12 0.814 -13.624 8.317 1.00 2.11 H new ATOM 0 HD22 ASN A 12 -0.411 -13.088 7.163 1.00 2.11 H new ATOM 225 N TRP A 13 -0.791 -9.791 3.713 1.00 45.22 N ATOM 226 CA TRP A 13 -0.952 -9.040 2.473 1.00 43.22 C ATOM 227 C TRP A 13 -1.379 -7.604 2.758 1.00 73.24 C ATOM 228 O TRP A 13 -0.728 -6.654 2.324 1.00 4.12 O ATOM 229 CB TRP A 13 -1.980 -9.721 1.569 1.00 60.11 C ATOM 230 CG TRP A 13 -2.355 -8.901 0.372 1.00 34.33 C ATOM 231 CD1 TRP A 13 -1.513 -8.431 -0.596 1.00 14.22 C ATOM 232 CD2 TRP A 13 -3.667 -8.455 0.017 1.00 53.41 C ATOM 233 NE1 TRP A 13 -2.224 -7.718 -1.531 1.00 23.04 N ATOM 234 CE2 TRP A 13 -3.548 -7.718 -1.178 1.00 10.10 C ATOM 235 CE3 TRP A 13 -4.933 -8.605 0.591 1.00 61.15 C ATOM 236 CZ2 TRP A 13 -4.645 -7.135 -1.806 1.00 62.53 C ATOM 237 CZ3 TRP A 13 -6.021 -8.026 -0.034 1.00 22.10 C ATOM 238 CH2 TRP A 13 -5.872 -7.299 -1.222 1.00 52.14 C ATOM 0 H TRP A 13 -1.616 -10.320 3.996 1.00 45.22 H new ATOM 0 HA TRP A 13 0.011 -9.019 1.963 1.00 43.22 H new ATOM 0 HB2 TRP A 13 -1.581 -10.678 1.234 1.00 60.11 H new ATOM 0 HB3 TRP A 13 -2.878 -9.935 2.149 1.00 60.11 H new ATOM 0 HD1 TRP A 13 -0.446 -8.596 -0.622 1.00 14.22 H new ATOM 0 HE1 TRP A 13 -1.830 -7.263 -2.354 1.00 23.04 H new ATOM 0 HE3 TRP A 13 -5.058 -9.164 1.507 1.00 61.15 H new ATOM 0 HZ2 TRP A 13 -4.532 -6.573 -2.721 1.00 62.53 H new ATOM 0 HZ3 TRP A 13 -7.003 -8.136 0.401 1.00 22.10 H new ATOM 0 HH2 TRP A 13 -6.742 -6.859 -1.686 1.00 52.14 H new ATOM 249 N PHE A 14 -2.478 -7.453 3.489 1.00 34.05 N ATOM 250 CA PHE A 14 -2.994 -6.132 3.831 1.00 32.12 C ATOM 251 C PHE A 14 -1.931 -5.301 4.544 1.00 65.24 C ATOM 252 O PHE A 14 -1.955 -4.071 4.497 1.00 32.14 O ATOM 253 CB PHE A 14 -4.235 -6.259 4.717 1.00 12.00 C ATOM 254 CG PHE A 14 -4.716 -4.947 5.266 1.00 55.51 C ATOM 255 CD1 PHE A 14 -5.584 -4.151 4.535 1.00 50.22 C ATOM 256 CD2 PHE A 14 -4.302 -4.508 6.514 1.00 44.40 C ATOM 257 CE1 PHE A 14 -6.029 -2.943 5.037 1.00 13.11 C ATOM 258 CE2 PHE A 14 -4.744 -3.301 7.021 1.00 25.54 C ATOM 259 CZ PHE A 14 -5.608 -2.517 6.282 1.00 4.13 C ATOM 0 H PHE A 14 -3.029 -8.229 3.856 1.00 34.05 H new ATOM 0 HA PHE A 14 -3.267 -5.626 2.905 1.00 32.12 H new ATOM 0 HB2 PHE A 14 -5.038 -6.719 4.140 1.00 12.00 H new ATOM 0 HB3 PHE A 14 -4.013 -6.931 5.546 1.00 12.00 H new ATOM 0 HD1 PHE A 14 -5.917 -4.479 3.561 1.00 50.22 H new ATOM 0 HD2 PHE A 14 -3.626 -5.116 7.097 1.00 44.40 H new ATOM 0 HE1 PHE A 14 -6.705 -2.333 4.457 1.00 13.11 H new ATOM 0 HE2 PHE A 14 -4.414 -2.971 7.995 1.00 25.54 H new ATOM 0 HZ PHE A 14 -5.954 -1.573 6.676 1.00 4.13 H new ATOM 269 N ASP A 15 -0.998 -5.982 5.200 1.00 55.42 N ATOM 270 CA ASP A 15 0.075 -5.308 5.922 1.00 45.32 C ATOM 271 C ASP A 15 1.103 -4.731 4.952 1.00 12.13 C ATOM 272 O ASP A 15 1.791 -3.759 5.268 1.00 35.52 O ATOM 273 CB ASP A 15 0.757 -6.277 6.889 1.00 74.22 C ATOM 274 CG ASP A 15 1.671 -5.571 7.869 1.00 50.23 C ATOM 275 OD1 ASP A 15 1.161 -4.793 8.702 1.00 54.00 O ATOM 276 OD2 ASP A 15 2.898 -5.794 7.803 1.00 70.02 O ATOM 0 H ASP A 15 -0.963 -7.000 5.247 1.00 55.42 H new ATOM 0 HA ASP A 15 -0.363 -4.488 6.491 1.00 45.32 H new ATOM 0 HB2 ASP A 15 -0.003 -6.830 7.440 1.00 74.22 H new ATOM 0 HB3 ASP A 15 1.333 -7.007 6.321 1.00 74.22 H new ATOM 281 N ILE A 16 1.202 -5.336 3.774 1.00 63.31 N ATOM 282 CA ILE A 16 2.146 -4.882 2.760 1.00 35.41 C ATOM 283 C ILE A 16 1.549 -3.759 1.918 1.00 64.53 C ATOM 284 O ILE A 16 2.245 -2.819 1.533 1.00 24.33 O ATOM 285 CB ILE A 16 2.571 -6.035 1.831 1.00 72.00 C ATOM 286 CG1 ILE A 16 3.208 -7.165 2.643 1.00 51.24 C ATOM 287 CG2 ILE A 16 3.535 -5.531 0.768 1.00 43.51 C ATOM 288 CD1 ILE A 16 3.238 -8.490 1.914 1.00 1.02 C ATOM 0 H ILE A 16 0.641 -6.142 3.498 1.00 63.31 H new ATOM 0 HA ILE A 16 3.024 -4.510 3.289 1.00 35.41 H new ATOM 0 HB ILE A 16 1.684 -6.426 1.333 1.00 72.00 H new ATOM 0 HG12 ILE A 16 4.227 -6.882 2.907 1.00 51.24 H new ATOM 0 HG13 ILE A 16 2.658 -7.285 3.576 1.00 51.24 H new ATOM 0 HG21 ILE A 16 3.826 -6.357 0.120 1.00 43.51 H new ATOM 0 HG22 ILE A 16 3.049 -4.757 0.174 1.00 43.51 H new ATOM 0 HG23 ILE A 16 4.422 -5.117 1.248 1.00 43.51 H new ATOM 0 HD11 ILE A 16 3.703 -9.244 2.549 1.00 1.02 H new ATOM 0 HD12 ILE A 16 2.220 -8.796 1.673 1.00 1.02 H new ATOM 0 HD13 ILE A 16 3.813 -8.386 0.994 1.00 1.02 H new ATOM 300 N THR A 17 0.254 -3.863 1.634 1.00 11.32 N ATOM 301 CA THR A 17 -0.436 -2.856 0.839 1.00 74.31 C ATOM 302 C THR A 17 -0.913 -1.699 1.709 1.00 13.03 C ATOM 303 O THR A 17 -1.233 -0.623 1.207 1.00 53.01 O ATOM 304 CB THR A 17 -1.645 -3.459 0.099 1.00 52.15 C ATOM 305 OG1 THR A 17 -2.174 -2.507 -0.833 1.00 14.53 O ATOM 306 CG2 THR A 17 -2.732 -3.871 1.080 1.00 5.23 C ATOM 0 H THR A 17 -0.337 -4.635 1.943 1.00 11.32 H new ATOM 0 HA THR A 17 0.282 -2.484 0.108 1.00 74.31 H new ATOM 0 HB THR A 17 -1.307 -4.346 -0.438 1.00 52.15 H new ATOM 0 HG1 THR A 17 -2.003 -1.599 -0.506 1.00 14.53 H new ATOM 0 HG21 THR A 17 -3.575 -4.294 0.533 1.00 5.23 H new ATOM 0 HG22 THR A 17 -2.336 -4.617 1.770 1.00 5.23 H new ATOM 0 HG23 THR A 17 -3.065 -2.998 1.642 1.00 5.23 H new ATOM 314 N ASN A 18 -0.957 -1.928 3.018 1.00 41.35 N ATOM 315 CA ASN A 18 -1.394 -0.903 3.958 1.00 34.14 C ATOM 316 C ASN A 18 -0.634 0.401 3.736 1.00 23.40 C ATOM 317 O ASN A 18 -1.235 1.451 3.513 1.00 71.25 O ATOM 318 CB ASN A 18 -1.194 -1.384 5.397 1.00 14.12 C ATOM 319 CG ASN A 18 -1.227 -0.244 6.398 1.00 64.24 C ATOM 320 OD1 ASN A 18 -1.945 0.739 6.213 1.00 65.32 O ATOM 321 ND2 ASN A 18 -0.446 -0.370 7.464 1.00 24.44 N ATOM 0 H ASN A 18 -0.695 -2.814 3.451 1.00 41.35 H new ATOM 0 HA ASN A 18 -2.454 -0.717 3.787 1.00 34.14 H new ATOM 0 HB2 ASN A 18 -1.971 -2.106 5.647 1.00 14.12 H new ATOM 0 HB3 ASN A 18 -0.239 -1.904 5.474 1.00 14.12 H new ATOM 0 HD21 ASN A 18 -0.425 0.365 8.170 1.00 24.44 H new ATOM 0 HD22 ASN A 18 0.133 -1.202 7.577 1.00 24.44 H new ATOM 328 N TRP A 19 0.690 0.324 3.796 1.00 20.25 N ATOM 329 CA TRP A 19 1.534 1.498 3.600 1.00 32.52 C ATOM 330 C TRP A 19 1.748 1.772 2.116 1.00 52.33 C ATOM 331 O TRP A 19 1.915 2.921 1.704 1.00 1.44 O ATOM 332 CB TRP A 19 2.881 1.305 4.297 1.00 43.31 C ATOM 333 CG TRP A 19 3.824 0.426 3.532 1.00 45.22 C ATOM 334 CD1 TRP A 19 3.623 -0.877 3.175 1.00 43.14 C ATOM 335 CD2 TRP A 19 5.117 0.786 3.032 1.00 44.14 C ATOM 336 NE1 TRP A 19 4.713 -1.348 2.483 1.00 55.01 N ATOM 337 CE2 TRP A 19 5.642 -0.347 2.381 1.00 25.21 C ATOM 338 CE3 TRP A 19 5.880 1.956 3.069 1.00 62.23 C ATOM 339 CZ2 TRP A 19 6.896 -0.343 1.775 1.00 2.12 C ATOM 340 CZ3 TRP A 19 7.125 1.959 2.467 1.00 73.04 C ATOM 341 CH2 TRP A 19 7.622 0.816 1.826 1.00 53.03 C ATOM 0 H TRP A 19 1.203 -0.538 3.979 1.00 20.25 H new ATOM 0 HA TRP A 19 1.027 2.357 4.039 1.00 32.52 H new ATOM 0 HB2 TRP A 19 3.346 2.279 4.450 1.00 43.31 H new ATOM 0 HB3 TRP A 19 2.713 0.874 5.284 1.00 43.31 H new ATOM 0 HD1 TRP A 19 2.738 -1.452 3.403 1.00 43.14 H new ATOM 0 HE1 TRP A 19 4.814 -2.291 2.106 1.00 55.01 H new ATOM 0 HE3 TRP A 19 5.504 2.842 3.559 1.00 62.23 H new ATOM 0 HZ2 TRP A 19 7.282 -1.223 1.282 1.00 2.12 H new ATOM 0 HZ3 TRP A 19 7.724 2.857 2.491 1.00 73.04 H new ATOM 0 HH2 TRP A 19 8.597 0.851 1.363 1.00 53.03 H new ATOM 352 N LEU A 20 1.743 0.712 1.317 1.00 75.45 N ATOM 353 CA LEU A 20 1.936 0.839 -0.123 1.00 65.45 C ATOM 354 C LEU A 20 0.907 1.787 -0.731 1.00 10.32 C ATOM 355 O LEU A 20 1.140 2.380 -1.784 1.00 12.54 O ATOM 356 CB LEU A 20 1.840 -0.533 -0.795 1.00 14.00 C ATOM 357 CG LEU A 20 2.478 -0.650 -2.180 1.00 13.24 C ATOM 358 CD1 LEU A 20 3.995 -0.637 -2.071 1.00 41.31 C ATOM 359 CD2 LEU A 20 2.003 -1.913 -2.881 1.00 21.42 C ATOM 0 H LEU A 20 1.607 -0.245 1.641 1.00 75.45 H new ATOM 0 HA LEU A 20 2.930 1.253 -0.294 1.00 65.45 H new ATOM 0 HB2 LEU A 20 2.305 -1.269 -0.140 1.00 14.00 H new ATOM 0 HB3 LEU A 20 0.787 -0.801 -0.879 1.00 14.00 H new ATOM 0 HG LEU A 20 2.169 0.209 -2.775 1.00 13.24 H new ATOM 0 HD11 LEU A 20 4.432 -0.721 -3.066 1.00 41.31 H new ATOM 0 HD12 LEU A 20 4.319 0.296 -1.610 1.00 41.31 H new ATOM 0 HD13 LEU A 20 4.323 -1.477 -1.459 1.00 41.31 H new ATOM 0 HD21 LEU A 20 2.467 -1.980 -3.865 1.00 21.42 H new ATOM 0 HD22 LEU A 20 2.282 -2.785 -2.289 1.00 21.42 H new ATOM 0 HD23 LEU A 20 0.919 -1.882 -2.993 1.00 21.42 H new ATOM 371 N TRP A 21 -0.230 1.926 -0.059 1.00 3.10 N ATOM 372 CA TRP A 21 -1.294 2.804 -0.531 1.00 12.31 C ATOM 373 C TRP A 21 -0.804 4.244 -0.638 1.00 12.10 C ATOM 374 O TRP A 21 -1.140 4.955 -1.586 1.00 22.31 O ATOM 375 CB TRP A 21 -2.499 2.731 0.410 1.00 64.25 C ATOM 376 CG TRP A 21 -3.670 3.537 -0.062 1.00 51.22 C ATOM 377 CD1 TRP A 21 -4.791 3.067 -0.687 1.00 2.41 C ATOM 378 CD2 TRP A 21 -3.837 4.955 0.050 1.00 22.24 C ATOM 379 NE1 TRP A 21 -5.643 4.108 -0.969 1.00 32.13 N ATOM 380 CE2 TRP A 21 -5.081 5.275 -0.526 1.00 40.34 C ATOM 381 CE3 TRP A 21 -3.056 5.984 0.584 1.00 75.21 C ATOM 382 CZ2 TRP A 21 -5.560 6.581 -0.583 1.00 42.43 C ATOM 383 CZ3 TRP A 21 -3.532 7.280 0.525 1.00 12.15 C ATOM 384 CH2 TRP A 21 -4.775 7.569 -0.054 1.00 52.33 C ATOM 0 H TRP A 21 -0.439 1.442 0.814 1.00 3.10 H new ATOM 0 HA TRP A 21 -1.595 2.468 -1.523 1.00 12.31 H new ATOM 0 HB2 TRP A 21 -2.804 1.690 0.519 1.00 64.25 H new ATOM 0 HB3 TRP A 21 -2.201 3.081 1.398 1.00 64.25 H new ATOM 0 HD1 TRP A 21 -4.980 2.030 -0.924 1.00 2.41 H new ATOM 0 HE1 TRP A 21 -6.547 4.025 -1.433 1.00 32.13 H new ATOM 0 HE3 TRP A 21 -2.098 5.770 1.034 1.00 75.21 H new ATOM 0 HZ2 TRP A 21 -6.517 6.806 -1.029 1.00 42.43 H new ATOM 0 HZ3 TRP A 21 -2.936 8.084 0.932 1.00 12.15 H new ATOM 0 HH2 TRP A 21 -5.120 8.592 -0.083 1.00 52.33 H new ATOM 395 N TYR A 22 -0.009 4.668 0.338 1.00 71.33 N ATOM 396 CA TYR A 22 0.525 6.025 0.353 1.00 32.30 C ATOM 397 C TYR A 22 1.530 6.227 -0.776 1.00 40.14 C ATOM 398 O TYR A 22 1.575 7.288 -1.400 1.00 44.32 O ATOM 399 CB TYR A 22 1.188 6.319 1.700 1.00 24.00 C ATOM 400 CG TYR A 22 0.735 7.618 2.327 1.00 62.30 C ATOM 401 CD1 TYR A 22 0.545 8.756 1.554 1.00 61.35 C ATOM 402 CD2 TYR A 22 0.497 7.706 3.693 1.00 53.01 C ATOM 403 CE1 TYR A 22 0.132 9.945 2.122 1.00 34.31 C ATOM 404 CE2 TYR A 22 0.082 8.891 4.270 1.00 75.02 C ATOM 405 CZ TYR A 22 -0.099 10.007 3.481 1.00 10.53 C ATOM 406 OH TYR A 22 -0.511 11.189 4.052 1.00 14.42 O ATOM 0 H TYR A 22 0.280 4.092 1.129 1.00 71.33 H new ATOM 0 HA TYR A 22 -0.304 6.717 0.205 1.00 32.30 H new ATOM 0 HB2 TYR A 22 0.975 5.500 2.387 1.00 24.00 H new ATOM 0 HB3 TYR A 22 2.269 6.348 1.565 1.00 24.00 H new ATOM 0 HD1 TYR A 22 0.723 8.710 0.490 1.00 61.35 H new ATOM 0 HD2 TYR A 22 0.639 6.834 4.314 1.00 53.01 H new ATOM 0 HE1 TYR A 22 -0.009 10.821 1.506 1.00 34.31 H new ATOM 0 HE2 TYR A 22 -0.100 8.943 5.333 1.00 75.02 H new ATOM 0 HH TYR A 22 -0.630 11.062 5.017 1.00 14.42 H new ATOM 416 N ILE A 23 2.335 5.201 -1.035 1.00 34.02 N ATOM 417 CA ILE A 23 3.338 5.264 -2.090 1.00 51.51 C ATOM 418 C ILE A 23 2.722 5.723 -3.408 1.00 25.14 C ATOM 419 O ILE A 23 3.203 6.666 -4.036 1.00 63.13 O ATOM 420 CB ILE A 23 4.019 3.900 -2.301 1.00 64.12 C ATOM 421 CG1 ILE A 23 5.099 3.675 -1.242 1.00 64.01 C ATOM 422 CG2 ILE A 23 4.616 3.817 -3.699 1.00 60.14 C ATOM 423 CD1 ILE A 23 4.550 3.531 0.160 1.00 41.04 C ATOM 0 H ILE A 23 2.311 4.316 -0.528 1.00 34.02 H new ATOM 0 HA ILE A 23 4.087 5.989 -1.771 1.00 51.51 H new ATOM 0 HB ILE A 23 3.268 3.116 -2.199 1.00 64.12 H new ATOM 0 HG12 ILE A 23 5.664 2.778 -1.496 1.00 64.01 H new ATOM 0 HG13 ILE A 23 5.799 4.510 -1.265 1.00 64.01 H new ATOM 0 HG21 ILE A 23 5.094 2.847 -3.833 1.00 60.14 H new ATOM 0 HG22 ILE A 23 3.826 3.938 -4.440 1.00 60.14 H new ATOM 0 HG23 ILE A 23 5.356 4.607 -3.826 1.00 60.14 H new ATOM 0 HD11 ILE A 23 5.372 3.374 0.858 1.00 41.04 H new ATOM 0 HD12 ILE A 23 4.009 4.437 0.434 1.00 41.04 H new ATOM 0 HD13 ILE A 23 3.872 2.678 0.200 1.00 41.04 H new ATOM 435 N LYS A 24 1.654 5.050 -3.821 1.00 33.23 N ATOM 436 CA LYS A 24 0.968 5.388 -5.061 1.00 41.14 C ATOM 437 C LYS A 24 0.591 6.866 -5.090 1.00 23.44 C ATOM 438 O LYS A 24 0.556 7.488 -6.153 1.00 33.23 O ATOM 439 CB LYS A 24 -0.287 4.528 -5.226 1.00 63.21 C ATOM 440 CG LYS A 24 -0.165 3.479 -6.318 1.00 72.13 C ATOM 441 CD LYS A 24 0.919 2.463 -5.999 1.00 70.05 C ATOM 442 CE LYS A 24 0.452 1.459 -4.956 1.00 1.43 C ATOM 443 NZ LYS A 24 -0.086 0.220 -5.580 1.00 14.11 N ATOM 0 H LYS A 24 1.244 4.266 -3.314 1.00 33.23 H new ATOM 0 HA LYS A 24 1.649 5.188 -5.888 1.00 41.14 H new ATOM 0 HB2 LYS A 24 -0.505 4.032 -4.280 1.00 63.21 H new ATOM 0 HB3 LYS A 24 -1.135 5.176 -5.449 1.00 63.21 H new ATOM 0 HG2 LYS A 24 -1.120 2.967 -6.440 1.00 72.13 H new ATOM 0 HG3 LYS A 24 0.059 3.965 -7.267 1.00 72.13 H new ATOM 0 HD2 LYS A 24 1.205 1.937 -6.910 1.00 70.05 H new ATOM 0 HD3 LYS A 24 1.808 2.979 -5.636 1.00 70.05 H new ATOM 0 HE2 LYS A 24 1.284 1.203 -4.300 1.00 1.43 H new ATOM 0 HE3 LYS A 24 -0.317 1.915 -4.332 1.00 1.43 H new ATOM 0 HZ1 LYS A 24 -0.393 -0.438 -4.836 1.00 14.11 H new ATOM 0 HZ2 LYS A 24 -0.896 0.460 -6.186 1.00 14.11 H new ATOM 0 HZ3 LYS A 24 0.655 -0.229 -6.155 1.00 14.11 H new ATOM 457 N LEU A 25 0.311 7.423 -3.916 1.00 62.43 N ATOM 458 CA LEU A 25 -0.062 8.828 -3.806 1.00 53.03 C ATOM 459 C LEU A 25 1.167 9.727 -3.906 1.00 53.21 C ATOM 460 O LEU A 25 1.079 10.867 -4.364 1.00 22.01 O ATOM 461 CB LEU A 25 -0.787 9.082 -2.484 1.00 13.22 C ATOM 462 CG LEU A 25 -2.312 8.972 -2.522 1.00 1.13 C ATOM 463 CD1 LEU A 25 -2.907 10.092 -3.361 1.00 24.51 C ATOM 464 CD2 LEU A 25 -2.735 7.614 -3.063 1.00 21.00 C ATOM 0 H LEU A 25 0.335 6.922 -3.028 1.00 62.43 H new ATOM 0 HA LEU A 25 -0.732 9.066 -4.632 1.00 53.03 H new ATOM 0 HB2 LEU A 25 -0.410 8.375 -1.745 1.00 13.22 H new ATOM 0 HB3 LEU A 25 -0.523 10.080 -2.134 1.00 13.22 H new ATOM 0 HG LEU A 25 -2.690 9.069 -1.504 1.00 1.13 H new ATOM 0 HD11 LEU A 25 -3.993 9.997 -3.377 1.00 24.51 H new ATOM 0 HD12 LEU A 25 -2.633 11.055 -2.930 1.00 24.51 H new ATOM 0 HD13 LEU A 25 -2.523 10.028 -4.379 1.00 24.51 H new ATOM 0 HD21 LEU A 25 -3.823 7.553 -3.083 1.00 21.00 H new ATOM 0 HD22 LEU A 25 -2.346 7.488 -4.073 1.00 21.00 H new ATOM 0 HD23 LEU A 25 -2.339 6.827 -2.421 1.00 21.00 H new ATOM 476 N PHE A 26 2.311 9.206 -3.478 1.00 35.31 N ATOM 477 CA PHE A 26 3.558 9.960 -3.520 1.00 54.30 C ATOM 478 C PHE A 26 4.048 10.120 -4.956 1.00 60.22 C ATOM 479 O PHE A 26 4.657 11.132 -5.306 1.00 33.35 O ATOM 480 CB PHE A 26 4.629 9.264 -2.678 1.00 3.42 C ATOM 481 CG PHE A 26 6.005 9.838 -2.863 1.00 14.33 C ATOM 482 CD1 PHE A 26 6.203 11.209 -2.857 1.00 44.35 C ATOM 483 CD2 PHE A 26 7.098 9.008 -3.042 1.00 20.44 C ATOM 484 CE1 PHE A 26 7.468 11.742 -3.028 1.00 32.22 C ATOM 485 CE2 PHE A 26 8.365 9.534 -3.212 1.00 31.21 C ATOM 486 CZ PHE A 26 8.550 10.903 -3.205 1.00 61.20 C ATOM 0 H PHE A 26 2.401 8.264 -3.098 1.00 35.31 H new ATOM 0 HA PHE A 26 3.369 10.951 -3.107 1.00 54.30 H new ATOM 0 HB2 PHE A 26 4.354 9.333 -1.626 1.00 3.42 H new ATOM 0 HB3 PHE A 26 4.649 8.205 -2.933 1.00 3.42 H new ATOM 0 HD1 PHE A 26 5.360 11.869 -2.717 1.00 44.35 H new ATOM 0 HD2 PHE A 26 6.959 7.937 -3.049 1.00 20.44 H new ATOM 0 HE1 PHE A 26 7.609 12.813 -3.023 1.00 32.22 H new ATOM 0 HE2 PHE A 26 9.210 8.875 -3.350 1.00 31.21 H new ATOM 0 HZ PHE A 26 9.539 11.316 -3.338 1.00 61.20 H new ATOM 496 N ILE A 27 3.779 9.115 -5.782 1.00 3.24 N ATOM 497 CA ILE A 27 4.193 9.144 -7.179 1.00 74.35 C ATOM 498 C ILE A 27 3.529 10.297 -7.926 1.00 35.34 C ATOM 499 O ILE A 27 4.092 10.841 -8.874 1.00 12.30 O ATOM 500 CB ILE A 27 3.854 7.822 -7.894 1.00 54.31 C ATOM 501 CG1 ILE A 27 4.471 6.640 -7.146 1.00 25.54 C ATOM 502 CG2 ILE A 27 4.341 7.859 -9.334 1.00 72.12 C ATOM 503 CD1 ILE A 27 4.032 5.292 -7.675 1.00 54.10 C ATOM 0 H ILE A 27 3.276 8.271 -5.508 1.00 3.24 H new ATOM 0 HA ILE A 27 5.274 9.285 -7.185 1.00 74.35 H new ATOM 0 HB ILE A 27 2.771 7.697 -7.901 1.00 54.31 H new ATOM 0 HG12 ILE A 27 5.557 6.709 -7.208 1.00 25.54 H new ATOM 0 HG13 ILE A 27 4.206 6.711 -6.091 1.00 25.54 H new ATOM 0 HG21 ILE A 27 4.094 6.918 -9.826 1.00 72.12 H new ATOM 0 HG22 ILE A 27 3.857 8.682 -9.861 1.00 72.12 H new ATOM 0 HG23 ILE A 27 5.421 8.004 -9.349 1.00 72.12 H new ATOM 0 HD11 ILE A 27 4.509 4.501 -7.096 1.00 54.10 H new ATOM 0 HD12 ILE A 27 2.949 5.202 -7.588 1.00 54.10 H new ATOM 0 HD13 ILE A 27 4.321 5.200 -8.722 1.00 54.10 H new ATOM 515 N MET A 28 2.328 10.664 -7.488 1.00 4.01 N ATOM 516 CA MET A 28 1.588 11.755 -8.113 1.00 24.05 C ATOM 517 C MET A 28 1.995 13.098 -7.516 1.00 53.43 C ATOM 518 O MET A 28 2.394 14.012 -8.238 1.00 4.53 O ATOM 519 CB MET A 28 0.084 11.542 -7.943 1.00 71.13 C ATOM 520 CG MET A 28 -0.413 10.225 -8.517 1.00 60.53 C ATOM 521 SD MET A 28 -2.177 10.249 -8.888 1.00 45.15 S ATOM 522 CE MET A 28 -2.864 9.810 -7.294 1.00 75.30 C ATOM 0 H MET A 28 1.847 10.223 -6.704 1.00 4.01 H new ATOM 0 HA MET A 28 1.828 11.762 -9.176 1.00 24.05 H new ATOM 0 HB2 MET A 28 -0.163 11.582 -6.882 1.00 71.13 H new ATOM 0 HB3 MET A 28 -0.447 12.362 -8.425 1.00 71.13 H new ATOM 0 HG2 MET A 28 0.142 9.997 -9.427 1.00 60.53 H new ATOM 0 HG3 MET A 28 -0.206 9.423 -7.808 1.00 60.53 H new ATOM 0 HE1 MET A 28 -3.914 9.541 -7.412 1.00 75.30 H new ATOM 0 HE2 MET A 28 -2.316 8.962 -6.883 1.00 75.30 H new ATOM 0 HE3 MET A 28 -2.781 10.659 -6.616 1.00 75.30 H new ATOM 532 N ILE A 29 1.889 13.210 -6.196 1.00 43.10 N ATOM 533 CA ILE A 29 2.247 14.443 -5.504 1.00 33.42 C ATOM 534 C ILE A 29 3.644 14.909 -5.896 1.00 60.55 C ATOM 535 O ILE A 29 3.863 16.090 -6.166 1.00 24.45 O ATOM 536 CB ILE A 29 2.187 14.266 -3.976 1.00 13.45 C ATOM 537 CG1 ILE A 29 0.777 13.863 -3.541 1.00 20.24 C ATOM 538 CG2 ILE A 29 2.616 15.549 -3.277 1.00 33.43 C ATOM 539 CD1 ILE A 29 0.754 12.955 -2.330 1.00 63.23 C ATOM 0 H ILE A 29 1.559 12.463 -5.585 1.00 43.10 H new ATOM 0 HA ILE A 29 1.519 15.197 -5.804 1.00 33.42 H new ATOM 0 HB ILE A 29 2.876 13.471 -3.691 1.00 13.45 H new ATOM 0 HG12 ILE A 29 0.202 14.763 -3.321 1.00 20.24 H new ATOM 0 HG13 ILE A 29 0.279 13.361 -4.371 1.00 20.24 H new ATOM 0 HG21 ILE A 29 2.568 15.408 -2.197 1.00 33.43 H new ATOM 0 HG22 ILE A 29 3.637 15.797 -3.566 1.00 33.43 H new ATOM 0 HG23 ILE A 29 1.950 16.362 -3.567 1.00 33.43 H new ATOM 0 HD11 ILE A 29 -0.278 12.710 -2.078 1.00 63.23 H new ATOM 0 HD12 ILE A 29 1.301 12.039 -2.552 1.00 63.23 H new ATOM 0 HD13 ILE A 29 1.223 13.462 -1.486 1.00 63.23 H new ATOM 551 N VAL A 30 4.587 13.973 -5.930 1.00 22.43 N ATOM 552 CA VAL A 30 5.963 14.286 -6.293 1.00 23.20 C ATOM 553 C VAL A 30 6.030 14.972 -7.652 1.00 42.51 C ATOM 554 O VAL A 30 6.952 15.740 -7.927 1.00 64.44 O ATOM 555 CB VAL A 30 6.838 13.019 -6.327 1.00 20.14 C ATOM 556 CG1 VAL A 30 6.410 12.105 -7.465 1.00 62.52 C ATOM 557 CG2 VAL A 30 8.308 13.389 -6.453 1.00 23.20 C ATOM 0 H VAL A 30 4.422 12.991 -5.710 1.00 22.43 H new ATOM 0 HA VAL A 30 6.345 14.962 -5.528 1.00 23.20 H new ATOM 0 HB VAL A 30 6.702 12.480 -5.389 1.00 20.14 H new ATOM 0 HG11 VAL A 30 7.039 11.215 -7.473 1.00 62.52 H new ATOM 0 HG12 VAL A 30 5.369 11.812 -7.325 1.00 62.52 H new ATOM 0 HG13 VAL A 30 6.514 12.632 -8.414 1.00 62.52 H new ATOM 0 HG21 VAL A 30 8.911 12.481 -6.475 1.00 23.20 H new ATOM 0 HG22 VAL A 30 8.464 13.951 -7.374 1.00 23.20 H new ATOM 0 HG23 VAL A 30 8.604 14.000 -5.600 1.00 23.20 H new ATOM 567 N GLY A 31 5.046 14.691 -8.501 1.00 13.44 N ATOM 568 CA GLY A 31 5.011 15.291 -9.822 1.00 32.13 C ATOM 569 C GLY A 31 4.442 16.697 -9.806 1.00 64.53 C ATOM 570 O GLY A 31 4.660 17.473 -10.737 1.00 32.54 O ATOM 0 H GLY A 31 4.272 14.058 -8.297 1.00 13.44 H new ATOM 0 HA2 GLY A 31 6.020 15.315 -10.233 1.00 32.13 H new ATOM 0 HA3 GLY A 31 4.412 14.667 -10.485 1.00 32.13 H new ATOM 574 N LYS A 32 3.710 17.025 -8.747 1.00 54.31 N ATOM 575 CA LYS A 32 3.107 18.345 -8.614 1.00 0.53 C ATOM 576 C LYS A 32 4.162 19.440 -8.742 1.00 61.01 C ATOM 577 O LYS A 32 3.870 20.549 -9.188 1.00 52.25 O ATOM 578 CB LYS A 32 2.391 18.469 -7.267 1.00 22.42 C ATOM 579 CG LYS A 32 1.196 17.542 -7.127 1.00 64.20 C ATOM 580 CD LYS A 32 -0.106 18.260 -7.433 1.00 42.44 C ATOM 581 CE LYS A 32 -0.665 18.954 -6.200 1.00 61.42 C ATOM 582 NZ LYS A 32 -2.153 19.006 -6.219 1.00 12.12 N ATOM 0 H LYS A 32 3.520 16.394 -7.968 1.00 54.31 H new ATOM 0 HA LYS A 32 2.381 18.467 -9.417 1.00 0.53 H new ATOM 0 HB2 LYS A 32 3.100 18.257 -6.467 1.00 22.42 H new ATOM 0 HB3 LYS A 32 2.059 19.499 -7.135 1.00 22.42 H new ATOM 0 HG2 LYS A 32 1.312 16.694 -7.802 1.00 64.20 H new ATOM 0 HG3 LYS A 32 1.162 17.141 -6.114 1.00 64.20 H new ATOM 0 HD2 LYS A 32 0.059 18.994 -8.221 1.00 42.44 H new ATOM 0 HD3 LYS A 32 -0.836 17.545 -7.812 1.00 42.44 H new ATOM 0 HE2 LYS A 32 -0.331 18.429 -5.305 1.00 61.42 H new ATOM 0 HE3 LYS A 32 -0.267 19.967 -6.142 1.00 61.42 H new ATOM 0 HZ1 LYS A 32 -2.495 19.486 -5.362 1.00 12.12 H new ATOM 0 HZ2 LYS A 32 -2.471 19.529 -7.059 1.00 12.12 H new ATOM 0 HZ3 LYS A 32 -2.534 18.039 -6.249 1.00 12.12 H new