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=-0.00218 X(o=-0.0022,f=0) USER MOD Single : A 17 THR OG1 : rot -30:sc= 0.155 USER MOD Single : A 18 ASN : amide:sc= -1.28 K(o=-1.3,f=-0.27) 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 -169:sc= 0 (180deg=-0.0588) USER MOD Single : A 32 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 123 N TRP A 7 -7.847 -16.006 4.051 1.00 40.13 N ATOM 124 CA TRP A 7 -8.060 -14.960 5.045 1.00 11.41 C ATOM 125 C TRP A 7 -6.797 -14.722 5.865 1.00 60.13 C ATOM 126 O TRP A 7 -6.411 -13.579 6.110 1.00 34.30 O ATOM 127 CB TRP A 7 -9.219 -15.336 5.969 1.00 35.25 C ATOM 128 CG TRP A 7 -10.547 -15.370 5.275 1.00 31.43 C ATOM 129 CD1 TRP A 7 -11.422 -16.418 5.230 1.00 31.12 C ATOM 130 CD2 TRP A 7 -11.148 -14.310 4.523 1.00 12.33 C ATOM 131 NE1 TRP A 7 -12.531 -16.072 4.496 1.00 34.34 N ATOM 132 CE2 TRP A 7 -12.388 -14.785 4.053 1.00 41.51 C ATOM 133 CE3 TRP A 7 -10.761 -13.006 4.205 1.00 62.25 C ATOM 134 CZ2 TRP A 7 -13.241 -14.000 3.280 1.00 42.12 C ATOM 135 CZ3 TRP A 7 -11.608 -12.228 3.437 1.00 24.20 C ATOM 136 CH2 TRP A 7 -12.836 -12.727 2.983 1.00 74.01 C ATOM 0 HA TRP A 7 -8.307 -14.038 4.519 1.00 11.41 H new ATOM 0 HB2 TRP A 7 -9.022 -16.314 6.408 1.00 35.25 H new ATOM 0 HB3 TRP A 7 -9.265 -14.622 6.791 1.00 35.25 H new ATOM 0 HD1 TRP A 7 -11.265 -17.377 5.702 1.00 31.12 H new ATOM 0 HE1 TRP A 7 -13.331 -16.677 4.311 1.00 34.34 H new ATOM 0 HE3 TRP A 7 -9.817 -12.612 4.553 1.00 62.25 H new ATOM 0 HZ2 TRP A 7 -14.188 -14.382 2.928 1.00 42.12 H new ATOM 0 HZ3 TRP A 7 -11.318 -11.219 3.183 1.00 24.20 H new ATOM 0 HH2 TRP A 7 -13.476 -12.094 2.386 1.00 74.01 H new ATOM 147 N ALA A 8 -6.156 -15.808 6.284 1.00 24.21 N ATOM 148 CA ALA A 8 -4.934 -15.716 7.074 1.00 72.14 C ATOM 149 C ALA A 8 -3.870 -14.899 6.347 1.00 75.21 C ATOM 150 O ALA A 8 -3.167 -14.095 6.958 1.00 10.04 O ATOM 151 CB ALA A 8 -4.407 -17.107 7.394 1.00 61.43 C ATOM 0 H ALA A 8 -6.462 -16.761 6.090 1.00 24.21 H new ATOM 0 HA ALA A 8 -5.171 -15.206 8.007 1.00 72.14 H new ATOM 0 HB1 ALA A 8 -3.494 -17.023 7.984 1.00 61.43 H new ATOM 0 HB2 ALA A 8 -5.157 -17.659 7.961 1.00 61.43 H new ATOM 0 HB3 ALA A 8 -4.192 -17.637 6.466 1.00 61.43 H new ATOM 157 N SER A 9 -3.758 -15.111 5.040 1.00 33.32 N ATOM 158 CA SER A 9 -2.778 -14.398 4.231 1.00 61.20 C ATOM 159 C SER A 9 -3.140 -12.921 4.116 1.00 42.42 C ATOM 160 O SER A 9 -2.271 -12.069 3.926 1.00 41.15 O ATOM 161 CB SER A 9 -2.683 -15.022 2.837 1.00 11.12 C ATOM 162 OG SER A 9 -2.271 -16.376 2.911 1.00 1.43 O ATOM 0 H SER A 9 -4.335 -15.771 4.519 1.00 33.32 H new ATOM 0 HA SER A 9 -1.809 -14.480 4.724 1.00 61.20 H new ATOM 0 HB2 SER A 9 -3.651 -14.960 2.341 1.00 11.12 H new ATOM 0 HB3 SER A 9 -1.977 -14.456 2.229 1.00 11.12 H new ATOM 0 HG SER A 9 -2.220 -16.752 2.008 1.00 1.43 H new ATOM 168 N LEU A 10 -4.429 -12.623 4.233 1.00 21.41 N ATOM 169 CA LEU A 10 -4.909 -11.249 4.142 1.00 15.32 C ATOM 170 C LEU A 10 -4.205 -10.358 5.161 1.00 32.11 C ATOM 171 O LEU A 10 -4.030 -9.161 4.936 1.00 4.21 O ATOM 172 CB LEU A 10 -6.422 -11.200 4.365 1.00 11.31 C ATOM 173 CG LEU A 10 -7.134 -9.944 3.861 1.00 24.00 C ATOM 174 CD1 LEU A 10 -8.624 -10.203 3.702 1.00 54.31 C ATOM 175 CD2 LEU A 10 -6.893 -8.778 4.810 1.00 62.45 C ATOM 0 H LEU A 10 -5.161 -13.315 4.391 1.00 21.41 H new ATOM 0 HA LEU A 10 -4.683 -10.877 3.143 1.00 15.32 H new ATOM 0 HB2 LEU A 10 -6.869 -12.067 3.878 1.00 11.31 H new ATOM 0 HB3 LEU A 10 -6.615 -11.299 5.433 1.00 11.31 H new ATOM 0 HG LEU A 10 -6.724 -9.684 2.885 1.00 24.00 H new ATOM 0 HD11 LEU A 10 -9.114 -9.298 3.343 1.00 54.31 H new ATOM 0 HD12 LEU A 10 -8.779 -11.009 2.985 1.00 54.31 H new ATOM 0 HD13 LEU A 10 -9.049 -10.488 4.665 1.00 54.31 H new ATOM 0 HD21 LEU A 10 -7.407 -7.892 4.436 1.00 62.45 H new ATOM 0 HD22 LEU A 10 -7.276 -9.029 5.799 1.00 62.45 H new ATOM 0 HD23 LEU A 10 -5.824 -8.577 4.875 1.00 62.45 H new ATOM 187 N TRP A 11 -3.802 -10.951 6.278 1.00 30.12 N ATOM 188 CA TRP A 11 -3.115 -10.211 7.331 1.00 22.51 C ATOM 189 C TRP A 11 -1.678 -9.899 6.927 1.00 64.23 C ATOM 190 O TRP A 11 -1.126 -8.867 7.308 1.00 71.24 O ATOM 191 CB TRP A 11 -3.129 -11.009 8.636 1.00 44.34 C ATOM 192 CG TRP A 11 -4.420 -11.730 8.877 1.00 64.24 C ATOM 193 CD1 TRP A 11 -4.574 -12.985 9.395 1.00 3.51 C ATOM 194 CD2 TRP A 11 -5.739 -11.242 8.606 1.00 5.10 C ATOM 195 NE1 TRP A 11 -5.908 -13.305 9.463 1.00 32.25 N ATOM 196 CE2 TRP A 11 -6.644 -12.252 8.986 1.00 64.44 C ATOM 197 CE3 TRP A 11 -6.243 -10.049 8.082 1.00 45.11 C ATOM 198 CZ2 TRP A 11 -8.022 -12.104 8.857 1.00 61.53 C ATOM 199 CZ3 TRP A 11 -7.611 -9.904 7.954 1.00 4.44 C ATOM 200 CH2 TRP A 11 -8.488 -10.925 8.340 1.00 22.35 C ATOM 0 H TRP A 11 -3.939 -11.942 6.479 1.00 30.12 H new ATOM 0 HA TRP A 11 -3.643 -9.270 7.484 1.00 22.51 H new ATOM 0 HB2 TRP A 11 -2.314 -11.733 8.620 1.00 44.34 H new ATOM 0 HB3 TRP A 11 -2.938 -10.333 9.469 1.00 44.34 H new ATOM 0 HD1 TRP A 11 -3.766 -13.630 9.705 1.00 3.51 H new ATOM 0 HE1 TRP A 11 -6.289 -14.184 9.812 1.00 32.25 H new ATOM 0 HE3 TRP A 11 -5.575 -9.255 7.782 1.00 45.11 H new ATOM 0 HZ2 TRP A 11 -8.699 -12.891 9.154 1.00 61.53 H new ATOM 0 HZ3 TRP A 11 -8.011 -8.986 7.549 1.00 4.44 H new ATOM 0 HH2 TRP A 11 -9.552 -10.780 8.228 1.00 22.35 H new ATOM 211 N ASN A 12 -1.076 -10.797 6.154 1.00 32.52 N ATOM 212 CA ASN A 12 0.298 -10.618 5.699 1.00 13.42 C ATOM 213 C ASN A 12 0.343 -9.786 4.422 1.00 52.22 C ATOM 214 O ASN A 12 1.358 -9.160 4.112 1.00 75.51 O ATOM 215 CB ASN A 12 0.960 -11.976 5.461 1.00 61.43 C ATOM 216 CG ASN A 12 1.279 -12.699 6.755 1.00 74.10 C ATOM 217 OD1 ASN A 12 2.423 -12.710 7.208 1.00 63.04 O ATOM 218 ND2 ASN A 12 0.264 -13.309 7.357 1.00 51.31 N ATOM 0 H ASN A 12 -1.519 -11.657 5.829 1.00 32.52 H new ATOM 0 HA ASN A 12 0.846 -10.087 6.477 1.00 13.42 H new ATOM 0 HB2 ASN A 12 0.301 -12.597 4.854 1.00 61.43 H new ATOM 0 HB3 ASN A 12 1.878 -11.834 4.891 1.00 61.43 H new ATOM 0 HD21 ASN A 12 0.417 -13.812 8.231 1.00 51.31 H new ATOM 0 HD22 ASN A 12 -0.669 -13.274 6.945 1.00 51.31 H new ATOM 225 N TRP A 13 -0.762 -9.783 3.685 1.00 72.34 N ATOM 226 CA TRP A 13 -0.848 -9.027 2.440 1.00 15.30 C ATOM 227 C TRP A 13 -1.251 -7.582 2.708 1.00 2.52 C ATOM 228 O TRP A 13 -0.541 -6.649 2.331 1.00 11.22 O ATOM 229 CB TRP A 13 -1.855 -9.681 1.491 1.00 24.11 C ATOM 230 CG TRP A 13 -2.158 -8.850 0.282 1.00 4.13 C ATOM 231 CD1 TRP A 13 -1.265 -8.393 -0.645 1.00 25.45 C ATOM 232 CD2 TRP A 13 -3.444 -8.374 -0.130 1.00 51.51 C ATOM 233 NE1 TRP A 13 -1.917 -7.663 -1.608 1.00 20.11 N ATOM 234 CE2 TRP A 13 -3.256 -7.637 -1.315 1.00 45.43 C ATOM 235 CE3 TRP A 13 -4.736 -8.500 0.386 1.00 34.11 C ATOM 236 CZ2 TRP A 13 -4.311 -7.028 -1.989 1.00 71.13 C ATOM 237 CZ3 TRP A 13 -5.782 -7.896 -0.284 1.00 15.25 C ATOM 238 CH2 TRP A 13 -5.565 -7.168 -1.461 1.00 55.25 C ATOM 0 H TRP A 13 -1.610 -10.295 3.927 1.00 72.34 H new ATOM 0 HA TRP A 13 0.137 -9.030 1.973 1.00 15.30 H new ATOM 0 HB2 TRP A 13 -1.466 -10.648 1.170 1.00 24.11 H new ATOM 0 HB3 TRP A 13 -2.781 -9.873 2.032 1.00 24.11 H new ATOM 0 HD1 TRP A 13 -0.201 -8.579 -0.624 1.00 25.45 H new ATOM 0 HE1 TRP A 13 -1.477 -7.213 -2.411 1.00 20.11 H new ATOM 0 HE3 TRP A 13 -4.914 -9.060 1.292 1.00 34.11 H new ATOM 0 HZ2 TRP A 13 -4.145 -6.465 -2.896 1.00 71.13 H new ATOM 0 HZ3 TRP A 13 -6.785 -7.987 0.106 1.00 15.25 H new ATOM 0 HH2 TRP A 13 -6.404 -6.708 -1.961 1.00 55.25 H new ATOM 249 N PHE A 14 -2.394 -7.401 3.363 1.00 23.12 N ATOM 250 CA PHE A 14 -2.890 -6.067 3.681 1.00 63.32 C ATOM 251 C PHE A 14 -1.854 -5.276 4.473 1.00 50.03 C ATOM 252 O PHE A 14 -1.841 -4.044 4.443 1.00 21.31 O ATOM 253 CB PHE A 14 -4.194 -6.161 4.476 1.00 31.52 C ATOM 254 CG PHE A 14 -4.722 -4.828 4.921 1.00 14.33 C ATOM 255 CD1 PHE A 14 -4.769 -3.757 4.043 1.00 71.44 C ATOM 256 CD2 PHE A 14 -5.172 -4.644 6.219 1.00 75.10 C ATOM 257 CE1 PHE A 14 -5.254 -2.530 4.450 1.00 1.25 C ATOM 258 CE2 PHE A 14 -5.659 -3.418 6.632 1.00 70.12 C ATOM 259 CZ PHE A 14 -5.700 -2.360 5.746 1.00 74.11 C ATOM 0 H PHE A 14 -2.994 -8.161 3.684 1.00 23.12 H new ATOM 0 HA PHE A 14 -3.081 -5.544 2.744 1.00 63.32 H new ATOM 0 HB2 PHE A 14 -4.948 -6.656 3.864 1.00 31.52 H new ATOM 0 HB3 PHE A 14 -4.032 -6.789 5.352 1.00 31.52 H new ATOM 0 HD1 PHE A 14 -4.422 -3.884 3.028 1.00 71.44 H new ATOM 0 HD2 PHE A 14 -5.142 -5.468 6.916 1.00 75.10 H new ATOM 0 HE1 PHE A 14 -5.285 -1.704 3.755 1.00 1.25 H new ATOM 0 HE2 PHE A 14 -6.007 -3.288 7.646 1.00 70.12 H new ATOM 0 HZ PHE A 14 -6.080 -1.401 6.066 1.00 74.11 H new ATOM 269 N ASP A 15 -0.987 -5.990 5.182 1.00 60.32 N ATOM 270 CA ASP A 15 0.054 -5.356 5.983 1.00 72.34 C ATOM 271 C ASP A 15 1.152 -4.783 5.091 1.00 74.12 C ATOM 272 O ASP A 15 1.839 -3.834 5.469 1.00 33.15 O ATOM 273 CB ASP A 15 0.652 -6.362 6.968 1.00 54.34 C ATOM 274 CG ASP A 15 -0.103 -6.403 8.281 1.00 23.24 C ATOM 275 OD1 ASP A 15 -1.157 -5.740 8.383 1.00 74.52 O ATOM 276 OD2 ASP A 15 0.359 -7.101 9.209 1.00 13.14 O ATOM 0 H ASP A 15 -0.984 -7.009 5.219 1.00 60.32 H new ATOM 0 HA ASP A 15 -0.399 -4.537 6.542 1.00 72.34 H new ATOM 0 HB2 ASP A 15 0.647 -7.355 6.518 1.00 54.34 H new ATOM 0 HB3 ASP A 15 1.694 -6.104 7.159 1.00 54.34 H new ATOM 281 N ILE A 16 1.311 -5.367 3.908 1.00 1.43 N ATOM 282 CA ILE A 16 2.325 -4.915 2.964 1.00 14.32 C ATOM 283 C ILE A 16 1.806 -3.761 2.112 1.00 62.21 C ATOM 284 O ILE A 16 2.544 -2.826 1.797 1.00 74.12 O ATOM 285 CB ILE A 16 2.782 -6.056 2.038 1.00 32.54 C ATOM 286 CG1 ILE A 16 3.345 -7.216 2.863 1.00 75.44 C ATOM 287 CG2 ILE A 16 3.819 -5.552 1.047 1.00 63.44 C ATOM 288 CD1 ILE A 16 3.383 -8.529 2.111 1.00 2.41 C ATOM 0 H ILE A 16 0.751 -6.154 3.581 1.00 1.43 H new ATOM 0 HA ILE A 16 3.176 -4.575 3.554 1.00 14.32 H new ATOM 0 HB ILE A 16 1.919 -6.417 1.478 1.00 32.54 H new ATOM 0 HG12 ILE A 16 4.354 -6.964 3.189 1.00 75.44 H new ATOM 0 HG13 ILE A 16 2.741 -7.339 3.762 1.00 75.44 H new ATOM 0 HG21 ILE A 16 4.132 -6.371 0.400 1.00 63.44 H new ATOM 0 HG22 ILE A 16 3.387 -4.756 0.441 1.00 63.44 H new ATOM 0 HG23 ILE A 16 4.683 -5.167 1.589 1.00 63.44 H new ATOM 0 HD11 ILE A 16 3.793 -9.306 2.756 1.00 2.41 H new ATOM 0 HD12 ILE A 16 2.373 -8.804 1.808 1.00 2.41 H new ATOM 0 HD13 ILE A 16 4.011 -8.423 1.226 1.00 2.41 H new ATOM 300 N THR A 17 0.531 -3.831 1.743 1.00 53.42 N ATOM 301 CA THR A 17 -0.087 -2.793 0.929 1.00 75.04 C ATOM 302 C THR A 17 -0.604 -1.649 1.794 1.00 72.13 C ATOM 303 O THR A 17 -0.879 -0.558 1.297 1.00 41.11 O ATOM 304 CB THR A 17 -1.251 -3.355 0.091 1.00 12.30 C ATOM 305 OG1 THR A 17 -1.696 -2.372 -0.851 1.00 65.32 O ATOM 306 CG2 THR A 17 -2.411 -3.768 0.985 1.00 52.23 C ATOM 0 H THR A 17 -0.094 -4.597 1.995 1.00 53.42 H new ATOM 0 HA THR A 17 0.685 -2.416 0.258 1.00 75.04 H new ATOM 0 HB THR A 17 -0.893 -4.235 -0.444 1.00 12.30 H new ATOM 0 HG1 THR A 17 -1.551 -1.476 -0.482 1.00 65.32 H new ATOM 0 HG21 THR A 17 -3.221 -4.162 0.371 1.00 52.23 H new ATOM 0 HG22 THR A 17 -2.077 -4.537 1.682 1.00 52.23 H new ATOM 0 HG23 THR A 17 -2.767 -2.902 1.543 1.00 52.23 H new ATOM 314 N ASN A 18 -0.733 -1.907 3.091 1.00 11.04 N ATOM 315 CA ASN A 18 -1.217 -0.899 4.026 1.00 43.41 C ATOM 316 C ASN A 18 -0.443 0.407 3.867 1.00 31.42 C ATOM 317 O ASN A 18 -1.030 1.464 3.631 1.00 61.31 O ATOM 318 CB ASN A 18 -1.093 -1.405 5.464 1.00 14.53 C ATOM 319 CG ASN A 18 -2.440 -1.528 6.151 1.00 22.22 C ATOM 320 OD1 ASN A 18 -2.873 -2.627 6.501 1.00 62.45 O ATOM 321 ND2 ASN A 18 -3.110 -0.399 6.348 1.00 72.45 N ATOM 0 H ASN A 18 -0.509 -2.806 3.518 1.00 11.04 H new ATOM 0 HA ASN A 18 -2.267 -0.709 3.804 1.00 43.41 H new ATOM 0 HB2 ASN A 18 -0.598 -2.376 5.463 1.00 14.53 H new ATOM 0 HB3 ASN A 18 -0.459 -0.725 6.032 1.00 14.53 H new ATOM 0 HD21 ASN A 18 -4.021 -0.420 6.806 1.00 72.45 H new ATOM 0 HD22 ASN A 18 -2.713 0.489 6.042 1.00 72.45 H new ATOM 328 N TRP A 19 0.876 0.325 3.997 1.00 51.13 N ATOM 329 CA TRP A 19 1.730 1.500 3.867 1.00 24.12 C ATOM 330 C TRP A 19 2.007 1.813 2.400 1.00 63.22 C ATOM 331 O TRP A 19 2.176 2.974 2.024 1.00 25.41 O ATOM 332 CB TRP A 19 3.049 1.282 4.612 1.00 21.20 C ATOM 333 CG TRP A 19 4.012 0.404 3.871 1.00 51.13 C ATOM 334 CD1 TRP A 19 3.826 -0.903 3.519 1.00 13.45 C ATOM 335 CD2 TRP A 19 5.311 0.769 3.394 1.00 43.14 C ATOM 336 NE1 TRP A 19 4.931 -1.371 2.851 1.00 21.45 N ATOM 337 CE2 TRP A 19 5.856 -0.366 2.761 1.00 52.14 C ATOM 338 CE3 TRP A 19 6.066 1.944 3.437 1.00 71.32 C ATOM 339 CZ2 TRP A 19 7.121 -0.357 2.178 1.00 32.01 C ATOM 340 CZ3 TRP A 19 7.321 1.950 2.859 1.00 52.32 C ATOM 341 CH2 TRP A 19 7.839 0.806 2.235 1.00 53.41 C ATOM 0 H TRP A 19 1.377 -0.542 4.192 1.00 51.13 H new ATOM 0 HA TRP A 19 1.207 2.349 4.308 1.00 24.12 H new ATOM 0 HB2 TRP A 19 3.518 2.249 4.796 1.00 21.20 H new ATOM 0 HB3 TRP A 19 2.839 0.839 5.585 1.00 21.20 H new ATOM 0 HD1 TRP A 19 2.941 -1.483 3.734 1.00 13.45 H new ATOM 0 HE1 TRP A 19 5.044 -2.315 2.482 1.00 21.45 H new ATOM 0 HE3 TRP A 19 5.676 2.831 3.913 1.00 71.32 H new ATOM 0 HZ2 TRP A 19 7.521 -1.238 1.698 1.00 32.01 H new ATOM 0 HZ3 TRP A 19 7.914 2.852 2.888 1.00 52.32 H new ATOM 0 HH2 TRP A 19 8.823 0.844 1.791 1.00 53.41 H new ATOM 352 N LEU A 20 2.050 0.772 1.576 1.00 25.53 N ATOM 353 CA LEU A 20 2.306 0.936 0.150 1.00 60.43 C ATOM 354 C LEU A 20 1.239 1.812 -0.497 1.00 55.45 C ATOM 355 O LEU A 20 1.457 2.389 -1.564 1.00 23.34 O ATOM 356 CB LEU A 20 2.350 -0.428 -0.541 1.00 74.14 C ATOM 357 CG LEU A 20 3.619 -0.739 -1.335 1.00 1.21 C ATOM 358 CD1 LEU A 20 3.478 -2.062 -2.072 1.00 74.11 C ATOM 359 CD2 LEU A 20 3.927 0.387 -2.312 1.00 13.14 C ATOM 0 H LEU A 20 1.911 -0.194 1.871 1.00 25.53 H new ATOM 0 HA LEU A 20 3.272 1.426 0.034 1.00 60.43 H new ATOM 0 HB2 LEU A 20 2.221 -1.201 0.217 1.00 74.14 H new ATOM 0 HB3 LEU A 20 1.497 -0.498 -1.216 1.00 74.14 H new ATOM 0 HG LEU A 20 4.450 -0.824 -0.635 1.00 1.21 H new ATOM 0 HD11 LEU A 20 4.391 -2.266 -2.631 1.00 74.11 H new ATOM 0 HD12 LEU A 20 3.307 -2.863 -1.353 1.00 74.11 H new ATOM 0 HD13 LEU A 20 2.635 -2.007 -2.761 1.00 74.11 H new ATOM 0 HD21 LEU A 20 4.833 0.148 -2.868 1.00 13.14 H new ATOM 0 HD22 LEU A 20 3.095 0.504 -3.007 1.00 13.14 H new ATOM 0 HD23 LEU A 20 4.073 1.316 -1.762 1.00 13.14 H new ATOM 371 N TRP A 21 0.086 1.911 0.154 1.00 22.13 N ATOM 372 CA TRP A 21 -1.015 2.719 -0.357 1.00 3.21 C ATOM 373 C TRP A 21 -0.603 4.182 -0.484 1.00 22.11 C ATOM 374 O TRP A 21 -0.935 4.847 -1.465 1.00 24.40 O ATOM 375 CB TRP A 21 -2.233 2.598 0.561 1.00 70.04 C ATOM 376 CG TRP A 21 -3.440 3.319 0.043 1.00 3.21 C ATOM 377 CD1 TRP A 21 -4.516 2.767 -0.591 1.00 32.33 C ATOM 378 CD2 TRP A 21 -3.693 4.726 0.115 1.00 54.33 C ATOM 379 NE1 TRP A 21 -5.423 3.746 -0.918 1.00 32.31 N ATOM 380 CE2 TRP A 21 -4.942 4.957 -0.496 1.00 33.21 C ATOM 381 CE3 TRP A 21 -2.989 5.815 0.635 1.00 24.35 C ATOM 382 CZ2 TRP A 21 -5.497 6.229 -0.598 1.00 2.31 C ATOM 383 CZ3 TRP A 21 -3.540 7.077 0.533 1.00 11.01 C ATOM 384 CH2 TRP A 21 -4.785 7.277 -0.080 1.00 21.54 C ATOM 0 H TRP A 21 -0.111 1.441 1.038 1.00 22.13 H new ATOM 0 HA TRP A 21 -1.277 2.347 -1.347 1.00 3.21 H new ATOM 0 HB2 TRP A 21 -2.477 1.544 0.692 1.00 70.04 H new ATOM 0 HB3 TRP A 21 -1.978 2.991 1.545 1.00 70.04 H new ATOM 0 HD1 TRP A 21 -4.636 1.715 -0.804 1.00 32.33 H new ATOM 0 HE1 TRP A 21 -6.311 3.595 -1.397 1.00 32.31 H new ATOM 0 HE3 TRP A 21 -2.029 5.672 1.109 1.00 24.35 H new ATOM 0 HZ2 TRP A 21 -6.456 6.384 -1.069 1.00 2.31 H new ATOM 0 HZ3 TRP A 21 -3.003 7.925 0.932 1.00 11.01 H new ATOM 0 HH2 TRP A 21 -5.190 8.276 -0.145 1.00 21.54 H new ATOM 395 N TYR A 22 0.123 4.676 0.513 1.00 14.35 N ATOM 396 CA TYR A 22 0.579 6.061 0.514 1.00 75.25 C ATOM 397 C TYR A 22 1.601 6.299 -0.594 1.00 70.43 C ATOM 398 O TYR A 22 1.604 7.349 -1.237 1.00 32.43 O ATOM 399 CB TYR A 22 1.187 6.420 1.869 1.00 22.05 C ATOM 400 CG TYR A 22 0.649 7.706 2.454 1.00 13.11 C ATOM 401 CD1 TYR A 22 0.419 8.815 1.648 1.00 3.55 C ATOM 402 CD2 TYR A 22 0.370 7.813 3.811 1.00 71.02 C ATOM 403 CE1 TYR A 22 -0.072 9.993 2.178 1.00 42.01 C ATOM 404 CE2 TYR A 22 -0.124 8.986 4.348 1.00 23.03 C ATOM 405 CZ TYR A 22 -0.343 10.074 3.528 1.00 24.31 C ATOM 406 OH TYR A 22 -0.832 11.244 4.060 1.00 64.21 O ATOM 0 H TYR A 22 0.408 4.138 1.331 1.00 14.35 H new ATOM 0 HA TYR A 22 -0.285 6.700 0.331 1.00 75.25 H new ATOM 0 HB2 TYR A 22 0.999 5.606 2.569 1.00 22.05 H new ATOM 0 HB3 TYR A 22 2.268 6.504 1.761 1.00 22.05 H new ATOM 0 HD1 TYR A 22 0.628 8.755 0.590 1.00 3.55 H new ATOM 0 HD2 TYR A 22 0.542 6.965 4.457 1.00 71.02 H new ATOM 0 HE1 TYR A 22 -0.243 10.846 1.538 1.00 42.01 H new ATOM 0 HE2 TYR A 22 -0.338 9.051 5.405 1.00 23.03 H new ATOM 0 HH TYR A 22 -0.970 11.133 5.024 1.00 64.21 H new ATOM 416 N ILE A 23 2.468 5.314 -0.811 1.00 54.33 N ATOM 417 CA ILE A 23 3.494 5.414 -1.842 1.00 35.45 C ATOM 418 C ILE A 23 2.888 5.809 -3.184 1.00 4.42 C ATOM 419 O ILE A 23 3.329 6.768 -3.818 1.00 65.01 O ATOM 420 CB ILE A 23 4.256 4.087 -2.006 1.00 23.42 C ATOM 421 CG1 ILE A 23 5.320 3.945 -0.915 1.00 15.22 C ATOM 422 CG2 ILE A 23 4.893 4.009 -3.385 1.00 74.35 C ATOM 423 CD1 ILE A 23 4.743 3.803 0.476 1.00 21.23 C ATOM 0 H ILE A 23 2.480 4.439 -0.287 1.00 54.33 H new ATOM 0 HA ILE A 23 4.192 6.187 -1.520 1.00 35.45 H new ATOM 0 HB ILE A 23 3.547 3.265 -1.906 1.00 23.42 H new ATOM 0 HG12 ILE A 23 5.939 3.075 -1.133 1.00 15.22 H new ATOM 0 HG13 ILE A 23 5.974 4.816 -0.941 1.00 15.22 H new ATOM 0 HG21 ILE A 23 5.428 3.065 -3.486 1.00 74.35 H new ATOM 0 HG22 ILE A 23 4.117 4.069 -4.148 1.00 74.35 H new ATOM 0 HG23 ILE A 23 5.591 4.837 -3.511 1.00 74.35 H new ATOM 0 HD11 ILE A 23 5.554 3.707 1.198 1.00 21.23 H new ATOM 0 HD12 ILE A 23 4.147 4.684 0.714 1.00 21.23 H new ATOM 0 HD13 ILE A 23 4.112 2.916 0.519 1.00 21.23 H new ATOM 435 N LYS A 24 1.874 5.067 -3.611 1.00 33.33 N ATOM 436 CA LYS A 24 1.204 5.340 -4.876 1.00 52.54 C ATOM 437 C LYS A 24 0.744 6.793 -4.946 1.00 44.33 C ATOM 438 O LYS A 24 0.702 7.390 -6.023 1.00 54.00 O ATOM 439 CB LYS A 24 0.004 4.406 -5.055 1.00 2.10 C ATOM 440 CG LYS A 24 0.274 3.243 -5.994 1.00 24.33 C ATOM 441 CD LYS A 24 -0.827 2.198 -5.918 1.00 3.24 C ATOM 442 CE LYS A 24 -0.366 0.955 -5.172 1.00 30.21 C ATOM 443 NZ LYS A 24 0.403 0.033 -6.053 1.00 72.33 N ATOM 0 H LYS A 24 1.497 4.270 -3.099 1.00 33.33 H new ATOM 0 HA LYS A 24 1.918 5.163 -5.681 1.00 52.54 H new ATOM 0 HB2 LYS A 24 -0.290 4.015 -4.081 1.00 2.10 H new ATOM 0 HB3 LYS A 24 -0.840 4.981 -5.436 1.00 2.10 H new ATOM 0 HG2 LYS A 24 0.357 3.611 -7.016 1.00 24.33 H new ATOM 0 HG3 LYS A 24 1.230 2.785 -5.741 1.00 24.33 H new ATOM 0 HD2 LYS A 24 -1.698 2.622 -5.418 1.00 3.24 H new ATOM 0 HD3 LYS A 24 -1.140 1.924 -6.925 1.00 3.24 H new ATOM 0 HE2 LYS A 24 0.254 1.249 -4.325 1.00 30.21 H new ATOM 0 HE3 LYS A 24 -1.232 0.432 -4.767 1.00 30.21 H new ATOM 0 HZ1 LYS A 24 0.699 -0.802 -5.508 1.00 72.33 H new ATOM 0 HZ2 LYS A 24 -0.196 -0.268 -6.848 1.00 72.33 H new ATOM 0 HZ3 LYS A 24 1.244 0.524 -6.419 1.00 72.33 H new ATOM 457 N LEU A 25 0.403 7.356 -3.793 1.00 12.22 N ATOM 458 CA LEU A 25 -0.052 8.741 -3.722 1.00 43.35 C ATOM 459 C LEU A 25 1.125 9.706 -3.813 1.00 42.24 C ATOM 460 O LEU A 25 0.987 10.826 -4.307 1.00 64.22 O ATOM 461 CB LEU A 25 -0.823 8.980 -2.424 1.00 33.21 C ATOM 462 CG LEU A 25 -2.339 8.792 -2.498 1.00 52.22 C ATOM 463 CD1 LEU A 25 -2.966 9.862 -3.379 1.00 3.22 C ATOM 464 CD2 LEU A 25 -2.679 7.403 -3.018 1.00 42.54 C ATOM 0 H LEU A 25 0.433 6.875 -2.894 1.00 12.22 H new ATOM 0 HA LEU A 25 -0.714 8.923 -4.569 1.00 43.35 H new ATOM 0 HB2 LEU A 25 -0.430 8.306 -1.663 1.00 33.21 H new ATOM 0 HB3 LEU A 25 -0.619 9.996 -2.086 1.00 33.21 H new ATOM 0 HG LEU A 25 -2.749 8.892 -1.493 1.00 52.22 H new ATOM 0 HD11 LEU A 25 -4.045 9.713 -3.420 1.00 3.22 H new ATOM 0 HD12 LEU A 25 -2.751 10.847 -2.964 1.00 3.22 H new ATOM 0 HD13 LEU A 25 -2.552 9.794 -4.385 1.00 3.22 H new ATOM 0 HD21 LEU A 25 -3.762 7.287 -3.064 1.00 42.54 H new ATOM 0 HD22 LEU A 25 -2.257 7.274 -4.015 1.00 42.54 H new ATOM 0 HD23 LEU A 25 -2.262 6.651 -2.348 1.00 42.54 H new ATOM 476 N PHE A 26 2.285 9.264 -3.336 1.00 12.35 N ATOM 477 CA PHE A 26 3.486 10.088 -3.363 1.00 45.34 C ATOM 478 C PHE A 26 4.003 10.249 -4.791 1.00 32.32 C ATOM 479 O PHE A 26 4.560 11.287 -5.147 1.00 44.01 O ATOM 480 CB PHE A 26 4.575 9.471 -2.483 1.00 13.42 C ATOM 481 CG PHE A 26 5.918 10.124 -2.643 1.00 31.41 C ATOM 482 CD1 PHE A 26 6.035 11.504 -2.663 1.00 73.30 C ATOM 483 CD2 PHE A 26 7.065 9.356 -2.773 1.00 10.55 C ATOM 484 CE1 PHE A 26 7.269 12.106 -2.811 1.00 41.54 C ATOM 485 CE2 PHE A 26 8.302 9.953 -2.920 1.00 64.35 C ATOM 486 CZ PHE A 26 8.405 11.330 -2.940 1.00 34.34 C ATOM 0 H PHE A 26 2.417 8.339 -2.926 1.00 12.35 H new ATOM 0 HA PHE A 26 3.228 11.073 -2.974 1.00 45.34 H new ATOM 0 HB2 PHE A 26 4.269 9.539 -1.439 1.00 13.42 H new ATOM 0 HB3 PHE A 26 4.665 8.411 -2.720 1.00 13.42 H new ATOM 0 HD1 PHE A 26 5.151 12.116 -2.562 1.00 73.30 H new ATOM 0 HD2 PHE A 26 6.990 8.279 -2.759 1.00 10.55 H new ATOM 0 HE1 PHE A 26 7.346 13.183 -2.826 1.00 41.54 H new ATOM 0 HE2 PHE A 26 9.188 9.343 -3.019 1.00 64.35 H new ATOM 0 HZ PHE A 26 9.371 11.799 -3.056 1.00 34.34 H new ATOM 496 N ILE A 27 3.814 9.213 -5.602 1.00 41.51 N ATOM 497 CA ILE A 27 4.259 9.239 -6.990 1.00 4.04 C ATOM 498 C ILE A 27 3.546 10.335 -7.776 1.00 31.23 C ATOM 499 O ILE A 27 4.102 10.898 -8.718 1.00 62.43 O ATOM 500 CB ILE A 27 4.019 7.885 -7.683 1.00 10.50 C ATOM 501 CG1 ILE A 27 4.683 6.757 -6.891 1.00 54.43 C ATOM 502 CG2 ILE A 27 4.547 7.920 -9.110 1.00 11.12 C ATOM 503 CD1 ILE A 27 4.325 5.375 -7.393 1.00 42.21 C ATOM 0 H ILE A 27 3.356 8.346 -5.322 1.00 41.51 H new ATOM 0 HA ILE A 27 5.329 9.445 -6.975 1.00 4.04 H new ATOM 0 HB ILE A 27 2.946 7.696 -7.717 1.00 10.50 H new ATOM 0 HG12 ILE A 27 5.765 6.882 -6.934 1.00 54.43 H new ATOM 0 HG13 ILE A 27 4.394 6.840 -5.843 1.00 54.43 H new ATOM 0 HG21 ILE A 27 4.370 6.956 -9.587 1.00 11.12 H new ATOM 0 HG22 ILE A 27 4.033 8.701 -9.669 1.00 11.12 H new ATOM 0 HG23 ILE A 27 5.617 8.128 -9.097 1.00 11.12 H new ATOM 0 HD11 ILE A 27 4.831 4.625 -6.785 1.00 42.21 H new ATOM 0 HD12 ILE A 27 3.247 5.231 -7.324 1.00 42.21 H new ATOM 0 HD13 ILE A 27 4.639 5.273 -8.432 1.00 42.21 H new ATOM 515 N MET A 28 2.313 10.632 -7.379 1.00 71.23 N ATOM 516 CA MET A 28 1.525 11.662 -8.045 1.00 73.25 C ATOM 517 C MET A 28 1.827 13.039 -7.463 1.00 11.12 C ATOM 518 O MET A 28 2.156 13.974 -8.194 1.00 30.50 O ATOM 519 CB MET A 28 0.032 11.357 -7.915 1.00 12.15 C ATOM 520 CG MET A 28 -0.361 9.995 -8.465 1.00 54.53 C ATOM 521 SD MET A 28 -2.108 9.900 -8.901 1.00 1.34 S ATOM 522 CE MET A 28 -2.830 9.475 -7.318 1.00 4.15 C ATOM 0 H MET A 28 1.839 10.175 -6.600 1.00 71.23 H new ATOM 0 HA MET A 28 1.797 11.666 -9.101 1.00 73.25 H new ATOM 0 HB2 MET A 28 -0.251 11.411 -6.864 1.00 12.15 H new ATOM 0 HB3 MET A 28 -0.535 12.128 -8.437 1.00 12.15 H new ATOM 0 HG2 MET A 28 0.242 9.776 -9.346 1.00 54.53 H new ATOM 0 HG3 MET A 28 -0.133 9.229 -7.724 1.00 54.53 H new ATOM 0 HE1 MET A 28 -3.873 9.190 -7.458 1.00 4.15 H new ATOM 0 HE2 MET A 28 -2.282 8.641 -6.880 1.00 4.15 H new ATOM 0 HE3 MET A 28 -2.776 10.335 -6.651 1.00 4.15 H new ATOM 532 N ILE A 29 1.713 13.157 -6.145 1.00 22.42 N ATOM 533 CA ILE A 29 1.975 14.420 -5.466 1.00 21.13 C ATOM 534 C ILE A 29 3.333 14.987 -5.864 1.00 52.24 C ATOM 535 O ILE A 29 3.473 16.190 -6.088 1.00 25.11 O ATOM 536 CB ILE A 29 1.930 14.256 -3.934 1.00 61.10 C ATOM 537 CG1 ILE A 29 0.555 13.750 -3.494 1.00 42.31 C ATOM 538 CG2 ILE A 29 2.260 15.574 -3.251 1.00 24.32 C ATOM 539 CD1 ILE A 29 0.602 12.857 -2.274 1.00 41.12 C ATOM 0 H ILE A 29 1.441 12.394 -5.526 1.00 22.42 H new ATOM 0 HA ILE A 29 1.190 15.111 -5.773 1.00 21.13 H new ATOM 0 HB ILE A 29 2.678 13.520 -3.639 1.00 61.10 H new ATOM 0 HG12 ILE A 29 -0.088 14.605 -3.284 1.00 42.31 H new ATOM 0 HG13 ILE A 29 0.098 13.202 -4.318 1.00 42.31 H new ATOM 0 HG21 ILE A 29 2.224 15.442 -2.170 1.00 24.32 H new ATOM 0 HG22 ILE A 29 3.259 15.896 -3.545 1.00 24.32 H new ATOM 0 HG23 ILE A 29 1.533 16.330 -3.549 1.00 24.32 H new ATOM 0 HD11 ILE A 29 -0.408 12.536 -2.019 1.00 41.12 H new ATOM 0 HD12 ILE A 29 1.218 11.983 -2.486 1.00 41.12 H new ATOM 0 HD13 ILE A 29 1.030 13.408 -1.436 1.00 41.12 H new ATOM 551 N VAL A 30 4.331 14.113 -5.956 1.00 14.23 N ATOM 552 CA VAL A 30 5.677 14.527 -6.332 1.00 33.22 C ATOM 553 C VAL A 30 5.720 15.010 -7.777 1.00 41.41 C ATOM 554 O VAL A 30 6.524 15.871 -8.130 1.00 43.55 O ATOM 555 CB VAL A 30 6.686 13.376 -6.156 1.00 52.53 C ATOM 556 CG1 VAL A 30 6.408 12.265 -7.156 1.00 74.25 C ATOM 557 CG2 VAL A 30 8.110 13.890 -6.302 1.00 43.52 C ATOM 0 H VAL A 30 4.232 13.114 -5.775 1.00 14.23 H new ATOM 0 HA VAL A 30 5.953 15.348 -5.670 1.00 33.22 H new ATOM 0 HB VAL A 30 6.572 12.966 -5.152 1.00 52.53 H new ATOM 0 HG11 VAL A 30 7.131 11.461 -7.017 1.00 74.25 H new ATOM 0 HG12 VAL A 30 5.401 11.879 -7.000 1.00 74.25 H new ATOM 0 HG13 VAL A 30 6.493 12.658 -8.169 1.00 74.25 H new ATOM 0 HG21 VAL A 30 8.810 13.064 -6.175 1.00 43.52 H new ATOM 0 HG22 VAL A 30 8.240 14.326 -7.292 1.00 43.52 H new ATOM 0 HG23 VAL A 30 8.303 14.649 -5.543 1.00 43.52 H new ATOM 567 N GLY A 31 4.847 14.451 -8.609 1.00 4.11 N ATOM 568 CA GLY A 31 4.801 14.838 -10.007 1.00 24.43 C ATOM 569 C GLY A 31 4.207 16.218 -10.207 1.00 14.23 C ATOM 570 O GLY A 31 4.468 16.875 -11.215 1.00 64.12 O ATOM 0 H GLY A 31 4.170 13.737 -8.340 1.00 4.11 H new ATOM 0 HA2 GLY A 31 5.809 14.816 -10.420 1.00 24.43 H new ATOM 0 HA3 GLY A 31 4.213 14.108 -10.564 1.00 24.43 H new ATOM 574 N LYS A 32 3.403 16.659 -9.246 1.00 33.11 N ATOM 575 CA LYS A 32 2.768 17.970 -9.320 1.00 32.53 C ATOM 576 C LYS A 32 3.799 19.059 -9.594 1.00 53.30 C ATOM 577 O LYS A 32 3.756 19.722 -10.630 1.00 5.30 O ATOM 578 CB LYS A 32 2.023 18.273 -8.018 1.00 2.01 C ATOM 579 CG LYS A 32 0.819 17.377 -7.782 1.00 64.41 C ATOM 580 CD LYS A 32 -0.419 18.186 -7.437 1.00 34.21 C ATOM 581 CE LYS A 32 -1.401 17.375 -6.606 1.00 24.34 C ATOM 582 NZ LYS A 32 -1.138 17.513 -5.147 1.00 12.35 N ATOM 0 H LYS A 32 3.175 16.127 -8.406 1.00 33.11 H new ATOM 0 HA LYS A 32 2.055 17.955 -10.144 1.00 32.53 H new ATOM 0 HB2 LYS A 32 2.713 18.167 -7.181 1.00 2.01 H new ATOM 0 HB3 LYS A 32 1.695 19.312 -8.031 1.00 2.01 H new ATOM 0 HG2 LYS A 32 0.628 16.780 -8.674 1.00 64.41 H new ATOM 0 HG3 LYS A 32 1.036 16.680 -6.973 1.00 64.41 H new ATOM 0 HD2 LYS A 32 -0.128 19.081 -6.887 1.00 34.21 H new ATOM 0 HD3 LYS A 32 -0.905 18.519 -8.354 1.00 34.21 H new ATOM 0 HE2 LYS A 32 -2.418 17.701 -6.824 1.00 24.34 H new ATOM 0 HE3 LYS A 32 -1.336 16.324 -6.889 1.00 24.34 H new ATOM 0 HZ1 LYS A 32 -1.828 16.946 -4.615 1.00 12.35 H new ATOM 0 HZ2 LYS A 32 -0.177 17.178 -4.934 1.00 12.35 H new ATOM 0 HZ3 LYS A 32 -1.225 18.512 -4.871 1.00 12.35 H new