USER MOD reduce.3.24.130724 H: found=0, std=0, add=204, rem=0, adj=3 USER MOD reduce.3.24.130724 removed 205 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 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 SER OG : rot 180:sc= 0 USER MOD Single : A 16 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 19 ASN : amide:sc=-0.00613 X(o=-0.0061,f=0) USER MOD Single : A 21 THR OG1 : rot 134:sc= 0.0678 USER MOD Single : A 22 ASN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 26 TYR OH : rot 180:sc= 0 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 83 N LEU A 6 5.771 -9.597 10.780 1.00 0.00 N ATOM 84 CA LEU A 6 4.689 -10.034 9.895 1.00 0.00 C ATOM 85 C LEU A 6 3.876 -8.871 9.277 1.00 0.00 C ATOM 86 O LEU A 6 2.951 -9.123 8.503 1.00 0.00 O ATOM 87 CB LEU A 6 3.806 -11.045 10.651 1.00 0.00 C ATOM 88 CG LEU A 6 4.517 -12.370 11.013 1.00 0.00 C ATOM 89 CD1 LEU A 6 3.675 -13.159 12.020 1.00 0.00 C ATOM 90 CD2 LEU A 6 4.749 -13.254 9.783 1.00 0.00 C ATOM 0 HA LEU A 6 5.136 -10.523 9.030 1.00 0.00 H new ATOM 0 HB2 LEU A 6 3.444 -10.579 11.568 1.00 0.00 H new ATOM 0 HB3 LEU A 6 2.931 -11.271 10.042 1.00 0.00 H new ATOM 0 HG LEU A 6 5.484 -12.105 11.440 1.00 0.00 H new ATOM 0 HD11 LEU A 6 4.184 -14.090 12.269 1.00 0.00 H new ATOM 0 HD12 LEU A 6 3.540 -12.566 12.925 1.00 0.00 H new ATOM 0 HD13 LEU A 6 2.701 -13.383 11.584 1.00 0.00 H new ATOM 0 HD21 LEU A 6 5.251 -14.173 10.085 1.00 0.00 H new ATOM 0 HD22 LEU A 6 3.791 -13.497 9.324 1.00 0.00 H new ATOM 0 HD23 LEU A 6 5.371 -12.721 9.064 1.00 0.00 H new ATOM 102 N GLU A 7 4.231 -7.602 9.534 1.00 0.00 N ATOM 103 CA GLU A 7 3.595 -6.420 8.915 1.00 0.00 C ATOM 104 C GLU A 7 3.839 -6.314 7.391 1.00 0.00 C ATOM 105 O GLU A 7 3.342 -5.381 6.763 1.00 0.00 O ATOM 106 CB GLU A 7 4.043 -5.103 9.584 1.00 0.00 C ATOM 107 CG GLU A 7 3.444 -4.890 10.979 1.00 0.00 C ATOM 108 CD GLU A 7 3.627 -3.442 11.477 1.00 0.00 C ATOM 109 OE1 GLU A 7 4.768 -2.919 11.461 1.00 0.00 O ATOM 110 OE2 GLU A 7 2.626 -2.817 11.904 1.00 0.00 O ATOM 0 H GLU A 7 4.978 -7.361 10.186 1.00 0.00 H new ATOM 0 HA GLU A 7 2.527 -6.568 9.077 1.00 0.00 H new ATOM 0 HB2 GLU A 7 5.130 -5.095 9.659 1.00 0.00 H new ATOM 0 HB3 GLU A 7 3.761 -4.266 8.945 1.00 0.00 H new ATOM 0 HG2 GLU A 7 2.382 -5.133 10.957 1.00 0.00 H new ATOM 0 HG3 GLU A 7 3.914 -5.577 11.683 1.00 0.00 H new ATOM 117 N LEU A 8 4.556 -7.251 6.762 1.00 0.00 N ATOM 118 CA LEU A 8 4.772 -7.274 5.313 1.00 0.00 C ATOM 119 C LEU A 8 3.464 -7.120 4.513 1.00 0.00 C ATOM 120 O LEU A 8 3.449 -6.409 3.512 1.00 0.00 O ATOM 121 CB LEU A 8 5.497 -8.569 4.904 1.00 0.00 C ATOM 122 CG LEU A 8 6.856 -8.827 5.581 1.00 0.00 C ATOM 123 CD1 LEU A 8 7.481 -10.089 4.985 1.00 0.00 C ATOM 124 CD2 LEU A 8 7.843 -7.670 5.405 1.00 0.00 C ATOM 0 H LEU A 8 5.008 -8.024 7.251 1.00 0.00 H new ATOM 0 HA LEU A 8 5.395 -6.413 5.071 1.00 0.00 H new ATOM 0 HB2 LEU A 8 4.841 -9.412 5.119 1.00 0.00 H new ATOM 0 HB3 LEU A 8 5.649 -8.551 3.825 1.00 0.00 H new ATOM 0 HG LEU A 8 6.663 -8.938 6.648 1.00 0.00 H new ATOM 0 HD11 LEU A 8 8.444 -10.277 5.460 1.00 0.00 H new ATOM 0 HD12 LEU A 8 6.820 -10.938 5.156 1.00 0.00 H new ATOM 0 HD13 LEU A 8 7.626 -9.952 3.913 1.00 0.00 H new ATOM 0 HD21 LEU A 8 8.781 -7.913 5.904 1.00 0.00 H new ATOM 0 HD22 LEU A 8 8.029 -7.508 4.343 1.00 0.00 H new ATOM 0 HD23 LEU A 8 7.423 -6.764 5.842 1.00 0.00 H new ATOM 136 N ASP A 9 2.355 -7.709 4.974 1.00 0.00 N ATOM 137 CA ASP A 9 1.018 -7.560 4.368 1.00 0.00 C ATOM 138 C ASP A 9 0.469 -6.118 4.471 1.00 0.00 C ATOM 139 O ASP A 9 -0.178 -5.629 3.541 1.00 0.00 O ATOM 140 CB ASP A 9 0.036 -8.547 5.021 1.00 0.00 C ATOM 141 CG ASP A 9 0.232 -10.026 4.622 1.00 0.00 C ATOM 142 OD1 ASP A 9 1.195 -10.376 3.899 1.00 0.00 O ATOM 143 OD2 ASP A 9 -0.609 -10.861 5.035 1.00 0.00 O ATOM 0 H ASP A 9 2.357 -8.315 5.794 1.00 0.00 H new ATOM 0 HA ASP A 9 1.121 -7.783 3.306 1.00 0.00 H new ATOM 0 HB2 ASP A 9 0.128 -8.464 6.104 1.00 0.00 H new ATOM 0 HB3 ASP A 9 -0.980 -8.249 4.763 1.00 0.00 H new ATOM 148 N LYS A 10 0.737 -5.419 5.583 1.00 0.00 N ATOM 149 CA LYS A 10 0.384 -4.005 5.818 1.00 0.00 C ATOM 150 C LYS A 10 1.185 -3.100 4.876 1.00 0.00 C ATOM 151 O LYS A 10 0.612 -2.233 4.213 1.00 0.00 O ATOM 152 CB LYS A 10 0.584 -3.685 7.317 1.00 0.00 C ATOM 153 CG LYS A 10 0.428 -2.218 7.758 1.00 0.00 C ATOM 154 CD LYS A 10 1.730 -1.394 7.651 1.00 0.00 C ATOM 155 CE LYS A 10 1.746 -0.212 8.632 1.00 0.00 C ATOM 156 NZ LYS A 10 0.766 0.848 8.274 1.00 0.00 N ATOM 0 H LYS A 10 1.224 -5.836 6.376 1.00 0.00 H new ATOM 0 HA LYS A 10 -0.665 -3.816 5.588 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -0.126 -4.285 7.887 1.00 0.00 H new ATOM 0 HB3 LYS A 10 1.582 -4.017 7.602 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -0.342 -1.745 7.148 1.00 0.00 H new ATOM 0 HG3 LYS A 10 0.077 -2.194 8.790 1.00 0.00 H new ATOM 0 HD2 LYS A 10 2.585 -2.040 7.848 1.00 0.00 H new ATOM 0 HD3 LYS A 10 1.840 -1.021 6.633 1.00 0.00 H new ATOM 0 HE2 LYS A 10 1.529 -0.576 9.636 1.00 0.00 H new ATOM 0 HE3 LYS A 10 2.747 0.219 8.658 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 0.820 1.620 8.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 0.986 1.218 7.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -0.194 0.448 8.275 1.00 0.00 H new ATOM 170 N TRP A 11 2.497 -3.325 4.771 1.00 0.00 N ATOM 171 CA TRP A 11 3.379 -2.591 3.853 1.00 0.00 C ATOM 172 C TRP A 11 3.142 -2.908 2.370 1.00 0.00 C ATOM 173 O TRP A 11 3.323 -2.026 1.529 1.00 0.00 O ATOM 174 CB TRP A 11 4.840 -2.834 4.230 1.00 0.00 C ATOM 175 CG TRP A 11 5.224 -2.243 5.552 1.00 0.00 C ATOM 176 CD1 TRP A 11 5.387 -2.923 6.707 1.00 0.00 C ATOM 177 CD2 TRP A 11 5.466 -0.842 5.874 1.00 0.00 C ATOM 178 NE1 TRP A 11 5.688 -2.041 7.728 1.00 0.00 N ATOM 179 CE2 TRP A 11 5.748 -0.742 7.269 1.00 0.00 C ATOM 180 CE3 TRP A 11 5.473 0.353 5.124 1.00 0.00 C ATOM 181 CZ2 TRP A 11 6.014 0.487 7.894 1.00 0.00 C ATOM 182 CZ3 TRP A 11 5.758 1.589 5.739 1.00 0.00 C ATOM 183 CH2 TRP A 11 6.019 1.660 7.119 1.00 0.00 C ATOM 0 H TRP A 11 2.984 -4.029 5.326 1.00 0.00 H new ATOM 0 HA TRP A 11 3.133 -1.535 3.969 1.00 0.00 H new ATOM 0 HB2 TRP A 11 5.027 -3.908 4.253 1.00 0.00 H new ATOM 0 HB3 TRP A 11 5.481 -2.416 3.454 1.00 0.00 H new ATOM 0 HD1 TRP A 11 5.296 -3.994 6.817 1.00 0.00 H new ATOM 0 HE1 TRP A 11 5.846 -2.316 8.697 1.00 0.00 H new ATOM 0 HE3 TRP A 11 5.257 0.320 4.066 1.00 0.00 H new ATOM 0 HZ2 TRP A 11 6.212 0.531 8.955 1.00 0.00 H new ATOM 0 HZ3 TRP A 11 5.776 2.490 5.144 1.00 0.00 H new ATOM 0 HH2 TRP A 11 6.223 2.614 7.583 1.00 0.00 H new ATOM 194 N ALA A 12 2.685 -4.118 2.037 1.00 0.00 N ATOM 195 CA ALA A 12 2.336 -4.516 0.670 1.00 0.00 C ATOM 196 C ALA A 12 1.296 -3.563 0.055 1.00 0.00 C ATOM 197 O ALA A 12 1.475 -3.074 -1.061 1.00 0.00 O ATOM 198 CB ALA A 12 1.865 -5.976 0.643 1.00 0.00 C ATOM 0 H ALA A 12 2.545 -4.861 2.721 1.00 0.00 H new ATOM 0 HA ALA A 12 3.230 -4.443 0.051 1.00 0.00 H new ATOM 0 HB1 ALA A 12 1.609 -6.257 -0.379 1.00 0.00 H new ATOM 0 HB2 ALA A 12 2.663 -6.623 1.008 1.00 0.00 H new ATOM 0 HB3 ALA A 12 0.988 -6.087 1.280 1.00 0.00 H new ATOM 204 N SER A 13 0.235 -3.247 0.803 1.00 0.00 N ATOM 205 CA SER A 13 -0.787 -2.276 0.391 1.00 0.00 C ATOM 206 C SER A 13 -0.295 -0.819 0.411 1.00 0.00 C ATOM 207 O SER A 13 -0.781 -0.016 -0.388 1.00 0.00 O ATOM 208 CB SER A 13 -2.042 -2.433 1.252 1.00 0.00 C ATOM 209 OG SER A 13 -2.808 -3.510 0.731 1.00 0.00 O ATOM 0 H SER A 13 0.058 -3.660 1.719 1.00 0.00 H new ATOM 0 HA SER A 13 -1.025 -2.499 -0.649 1.00 0.00 H new ATOM 0 HB2 SER A 13 -1.769 -2.628 2.289 1.00 0.00 H new ATOM 0 HB3 SER A 13 -2.626 -1.513 1.244 1.00 0.00 H new ATOM 0 HG SER A 13 -3.617 -3.628 1.271 1.00 0.00 H new ATOM 215 N LEU A 14 0.688 -0.464 1.252 1.00 0.00 N ATOM 216 CA LEU A 14 1.285 0.874 1.279 1.00 0.00 C ATOM 217 C LEU A 14 2.012 1.195 -0.035 1.00 0.00 C ATOM 218 O LEU A 14 1.689 2.197 -0.669 1.00 0.00 O ATOM 219 CB LEU A 14 2.177 1.033 2.526 1.00 0.00 C ATOM 220 CG LEU A 14 2.909 2.395 2.557 1.00 0.00 C ATOM 221 CD1 LEU A 14 2.939 2.969 3.973 1.00 0.00 C ATOM 222 CD2 LEU A 14 4.346 2.282 2.029 1.00 0.00 C ATOM 0 H LEU A 14 1.092 -1.104 1.936 1.00 0.00 H new ATOM 0 HA LEU A 14 0.490 1.615 1.359 1.00 0.00 H new ATOM 0 HB2 LEU A 14 1.565 0.932 3.422 1.00 0.00 H new ATOM 0 HB3 LEU A 14 2.912 0.228 2.549 1.00 0.00 H new ATOM 0 HG LEU A 14 2.350 3.066 1.905 1.00 0.00 H new ATOM 0 HD11 LEU A 14 3.459 3.927 3.966 1.00 0.00 H new ATOM 0 HD12 LEU A 14 1.919 3.113 4.329 1.00 0.00 H new ATOM 0 HD13 LEU A 14 3.460 2.277 4.635 1.00 0.00 H new ATOM 0 HD21 LEU A 14 4.826 3.260 2.067 1.00 0.00 H new ATOM 0 HD22 LEU A 14 4.906 1.579 2.646 1.00 0.00 H new ATOM 0 HD23 LEU A 14 4.328 1.927 0.999 1.00 0.00 H new ATOM 234 N TRP A 15 2.969 0.368 -0.473 1.00 0.00 N ATOM 235 CA TRP A 15 3.651 0.624 -1.749 1.00 0.00 C ATOM 236 C TRP A 15 2.714 0.404 -2.953 1.00 0.00 C ATOM 237 O TRP A 15 2.805 1.127 -3.944 1.00 0.00 O ATOM 238 CB TRP A 15 4.944 -0.185 -1.862 1.00 0.00 C ATOM 239 CG TRP A 15 4.773 -1.609 -2.277 1.00 0.00 C ATOM 240 CD1 TRP A 15 4.709 -2.675 -1.451 1.00 0.00 C ATOM 241 CD2 TRP A 15 4.578 -2.127 -3.625 1.00 0.00 C ATOM 242 NE1 TRP A 15 4.504 -3.820 -2.200 1.00 0.00 N ATOM 243 CE2 TRP A 15 4.373 -3.533 -3.543 1.00 0.00 C ATOM 244 CE3 TRP A 15 4.507 -1.532 -4.903 1.00 0.00 C ATOM 245 CZ2 TRP A 15 4.099 -4.316 -4.674 1.00 0.00 C ATOM 246 CZ3 TRP A 15 4.238 -2.307 -6.047 1.00 0.00 C ATOM 247 CH2 TRP A 15 4.030 -3.694 -5.935 1.00 0.00 C ATOM 0 H TRP A 15 3.284 -0.466 0.023 1.00 0.00 H new ATOM 0 HA TRP A 15 3.933 1.677 -1.766 1.00 0.00 H new ATOM 0 HB2 TRP A 15 5.600 0.309 -2.579 1.00 0.00 H new ATOM 0 HB3 TRP A 15 5.452 -0.164 -0.898 1.00 0.00 H new ATOM 0 HD1 TRP A 15 4.803 -2.640 -0.376 1.00 0.00 H new ATOM 0 HE1 TRP A 15 4.456 -4.760 -1.808 1.00 0.00 H new ATOM 0 HE3 TRP A 15 4.661 -0.468 -5.005 1.00 0.00 H new ATOM 0 HZ2 TRP A 15 3.943 -5.380 -4.579 1.00 0.00 H new ATOM 0 HZ3 TRP A 15 4.191 -1.834 -7.017 1.00 0.00 H new ATOM 0 HH2 TRP A 15 3.817 -4.281 -6.816 1.00 0.00 H new ATOM 258 N ASN A 16 1.769 -0.541 -2.868 1.00 0.00 N ATOM 259 CA ASN A 16 0.762 -0.755 -3.915 1.00 0.00 C ATOM 260 C ASN A 16 -0.179 0.455 -4.111 1.00 0.00 C ATOM 261 O ASN A 16 -0.628 0.690 -5.233 1.00 0.00 O ATOM 262 CB ASN A 16 -0.016 -2.043 -3.613 1.00 0.00 C ATOM 263 CG ASN A 16 -1.062 -2.352 -4.670 1.00 0.00 C ATOM 264 OD1 ASN A 16 -0.764 -2.806 -5.766 1.00 0.00 O ATOM 265 ND2 ASN A 16 -2.323 -2.123 -4.376 1.00 0.00 N ATOM 0 H ASN A 16 1.681 -1.176 -2.075 1.00 0.00 H new ATOM 0 HA ASN A 16 1.284 -0.864 -4.866 1.00 0.00 H new ATOM 0 HB2 ASN A 16 0.682 -2.877 -3.542 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.502 -1.951 -2.642 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -3.051 -2.324 -5.061 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -2.573 -1.744 -3.462 1.00 0.00 H new ATOM 272 N TRP A 17 -0.446 1.265 -3.074 1.00 0.00 N ATOM 273 CA TRP A 17 -1.243 2.494 -3.215 1.00 0.00 C ATOM 274 C TRP A 17 -0.671 3.453 -4.269 1.00 0.00 C ATOM 275 O TRP A 17 -1.439 4.017 -5.042 1.00 0.00 O ATOM 276 CB TRP A 17 -1.464 3.202 -1.871 1.00 0.00 C ATOM 277 CG TRP A 17 -1.645 4.693 -1.955 1.00 0.00 C ATOM 278 CD1 TRP A 17 -2.661 5.355 -2.560 1.00 0.00 C ATOM 279 CD2 TRP A 17 -0.704 5.722 -1.533 1.00 0.00 C ATOM 280 NE1 TRP A 17 -2.440 6.717 -2.478 1.00 0.00 N ATOM 281 CE2 TRP A 17 -1.242 7.000 -1.862 1.00 0.00 C ATOM 282 CE3 TRP A 17 0.582 5.694 -0.956 1.00 0.00 C ATOM 283 CZ2 TRP A 17 -0.559 8.196 -1.595 1.00 0.00 C ATOM 284 CZ3 TRP A 17 1.266 6.888 -0.656 1.00 0.00 C ATOM 285 CH2 TRP A 17 0.700 8.137 -0.973 1.00 0.00 C ATOM 0 H TRP A 17 -0.119 1.089 -2.124 1.00 0.00 H new ATOM 0 HA TRP A 17 -2.221 2.176 -3.577 1.00 0.00 H new ATOM 0 HB2 TRP A 17 -2.344 2.772 -1.392 1.00 0.00 H new ATOM 0 HB3 TRP A 17 -0.613 2.991 -1.223 1.00 0.00 H new ATOM 0 HD1 TRP A 17 -3.513 4.890 -3.034 1.00 0.00 H new ATOM 0 HE1 TRP A 17 -3.085 7.425 -2.830 1.00 0.00 H new ATOM 0 HE3 TRP A 17 1.049 4.744 -0.741 1.00 0.00 H new ATOM 0 HZ2 TRP A 17 -0.994 9.147 -1.863 1.00 0.00 H new ATOM 0 HZ3 TRP A 17 2.234 6.845 -0.178 1.00 0.00 H new ATOM 0 HH2 TRP A 17 1.232 9.048 -0.739 1.00 0.00 H new ATOM 296 N PHE A 18 0.653 3.582 -4.390 1.00 0.00 N ATOM 297 CA PHE A 18 1.307 4.410 -5.417 1.00 0.00 C ATOM 298 C PHE A 18 0.909 4.016 -6.853 1.00 0.00 C ATOM 299 O PHE A 18 1.023 4.822 -7.777 1.00 0.00 O ATOM 300 CB PHE A 18 2.828 4.331 -5.252 1.00 0.00 C ATOM 301 CG PHE A 18 3.369 4.955 -3.983 1.00 0.00 C ATOM 302 CD1 PHE A 18 3.304 4.235 -2.781 1.00 0.00 C ATOM 303 CD2 PHE A 18 3.969 6.227 -4.003 1.00 0.00 C ATOM 304 CE1 PHE A 18 3.859 4.761 -1.602 1.00 0.00 C ATOM 305 CE2 PHE A 18 4.517 6.764 -2.823 1.00 0.00 C ATOM 306 CZ PHE A 18 4.473 6.026 -1.625 1.00 0.00 C ATOM 0 H PHE A 18 1.313 3.110 -3.772 1.00 0.00 H new ATOM 0 HA PHE A 18 0.965 5.434 -5.268 1.00 0.00 H new ATOM 0 HB2 PHE A 18 3.127 3.283 -5.279 1.00 0.00 H new ATOM 0 HB3 PHE A 18 3.297 4.819 -6.107 1.00 0.00 H new ATOM 0 HD1 PHE A 18 2.823 3.268 -2.761 1.00 0.00 H new ATOM 0 HD2 PHE A 18 4.009 6.791 -4.923 1.00 0.00 H new ATOM 0 HE1 PHE A 18 3.814 4.196 -0.682 1.00 0.00 H new ATOM 0 HE2 PHE A 18 4.972 7.743 -2.837 1.00 0.00 H new ATOM 0 HZ PHE A 18 4.910 6.431 -0.724 1.00 0.00 H new ATOM 316 N ASN A 19 0.457 2.776 -7.059 1.00 0.00 N ATOM 317 CA ASN A 19 -0.051 2.292 -8.337 1.00 0.00 C ATOM 318 C ASN A 19 -1.478 2.824 -8.610 1.00 0.00 C ATOM 319 O ASN A 19 -1.728 3.389 -9.675 1.00 0.00 O ATOM 320 CB ASN A 19 0.057 0.757 -8.343 1.00 0.00 C ATOM 321 CG ASN A 19 0.237 0.196 -9.745 1.00 0.00 C ATOM 322 OD1 ASN A 19 1.272 -0.358 -10.089 1.00 0.00 O ATOM 323 ND2 ASN A 19 -0.741 0.325 -10.613 1.00 0.00 N ATOM 0 H ASN A 19 0.435 2.069 -6.324 1.00 0.00 H new ATOM 0 HA ASN A 19 0.547 2.674 -9.164 1.00 0.00 H new ATOM 0 HB2 ASN A 19 0.899 0.452 -7.721 1.00 0.00 H new ATOM 0 HB3 ASN A 19 -0.841 0.330 -7.896 1.00 0.00 H new ATOM 0 HD21 ASN A 19 -0.632 -0.035 -11.561 1.00 0.00 H new ATOM 0 HD22 ASN A 19 -1.609 0.785 -10.339 1.00 0.00 H new ATOM 330 N ILE A 20 -2.416 2.678 -7.659 1.00 0.00 N ATOM 331 CA ILE A 20 -3.802 3.172 -7.792 1.00 0.00 C ATOM 332 C ILE A 20 -3.949 4.688 -7.575 1.00 0.00 C ATOM 333 O ILE A 20 -4.861 5.292 -8.133 1.00 0.00 O ATOM 334 CB ILE A 20 -4.796 2.359 -6.935 1.00 0.00 C ATOM 335 CG1 ILE A 20 -6.265 2.631 -7.351 1.00 0.00 C ATOM 336 CG2 ILE A 20 -4.606 2.616 -5.434 1.00 0.00 C ATOM 337 CD1 ILE A 20 -7.048 1.349 -7.653 1.00 0.00 C ATOM 0 H ILE A 20 -2.235 2.211 -6.770 1.00 0.00 H new ATOM 0 HA ILE A 20 -4.066 3.007 -8.837 1.00 0.00 H new ATOM 0 HB ILE A 20 -4.579 1.307 -7.122 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -6.768 3.178 -6.553 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -6.275 3.272 -8.232 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -5.326 2.024 -4.869 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.595 2.333 -5.142 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -4.762 3.674 -5.223 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -8.068 1.605 -7.938 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -6.566 0.813 -8.470 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -7.067 0.717 -6.765 1.00 0.00 H new ATOM 349 N THR A 21 -3.034 5.353 -6.861 1.00 0.00 N ATOM 350 CA THR A 21 -3.040 6.822 -6.690 1.00 0.00 C ATOM 351 C THR A 21 -3.021 7.556 -8.031 1.00 0.00 C ATOM 352 O THR A 21 -3.546 8.661 -8.147 1.00 0.00 O ATOM 353 CB THR A 21 -1.910 7.306 -5.767 1.00 0.00 C ATOM 354 OG1 THR A 21 -2.309 8.474 -5.084 1.00 0.00 O ATOM 355 CG2 THR A 21 -0.597 7.610 -6.483 1.00 0.00 C ATOM 0 H THR A 21 -2.262 4.891 -6.381 1.00 0.00 H new ATOM 0 HA THR A 21 -3.981 7.070 -6.199 1.00 0.00 H new ATOM 0 HB THR A 21 -1.726 6.476 -5.085 1.00 0.00 H new ATOM 0 HG1 THR A 21 -2.076 8.394 -4.136 1.00 0.00 H new ATOM 0 HG21 THR A 21 0.144 7.945 -5.757 1.00 0.00 H new ATOM 0 HG22 THR A 21 -0.237 6.709 -6.980 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.759 8.393 -7.224 1.00 0.00 H new ATOM 363 N ASN A 22 -2.451 6.920 -9.061 1.00 0.00 N ATOM 364 CA ASN A 22 -2.440 7.437 -10.419 1.00 0.00 C ATOM 365 C ASN A 22 -3.859 7.445 -11.028 1.00 0.00 C ATOM 366 O ASN A 22 -4.200 8.401 -11.709 1.00 0.00 O ATOM 367 CB ASN A 22 -1.444 6.611 -11.253 1.00 0.00 C ATOM 368 CG ASN A 22 -0.949 7.378 -12.469 1.00 0.00 C ATOM 369 OD1 ASN A 22 -1.655 7.581 -13.446 1.00 0.00 O ATOM 370 ND2 ASN A 22 0.288 7.825 -12.454 1.00 0.00 N ATOM 0 H ASN A 22 -1.980 6.020 -8.965 1.00 0.00 H new ATOM 0 HA ASN A 22 -2.112 8.477 -10.417 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -0.594 6.330 -10.630 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.921 5.686 -11.577 1.00 0.00 H new ATOM 0 HD21 ASN A 22 0.654 8.339 -13.255 1.00 0.00 H new ATOM 0 HD22 ASN A 22 0.881 7.658 -11.641 1.00 0.00 H new ATOM 377 N TRP A 23 -4.701 6.439 -10.742 1.00 0.00 N ATOM 378 CA TRP A 23 -6.072 6.280 -11.252 1.00 0.00 C ATOM 379 C TRP A 23 -6.990 7.402 -10.779 1.00 0.00 C ATOM 380 O TRP A 23 -7.540 8.137 -11.598 1.00 0.00 O ATOM 381 CB TRP A 23 -6.677 4.930 -10.838 1.00 0.00 C ATOM 382 CG TRP A 23 -6.030 3.708 -11.405 1.00 0.00 C ATOM 383 CD1 TRP A 23 -4.737 3.351 -11.259 1.00 0.00 C ATOM 384 CD2 TRP A 23 -6.650 2.653 -12.195 1.00 0.00 C ATOM 385 NE1 TRP A 23 -4.500 2.179 -11.955 1.00 0.00 N ATOM 386 CE2 TRP A 23 -5.651 1.699 -12.544 1.00 0.00 C ATOM 387 CE3 TRP A 23 -7.966 2.408 -12.639 1.00 0.00 C ATOM 388 CZ2 TRP A 23 -5.939 0.565 -13.320 1.00 0.00 C ATOM 389 CZ3 TRP A 23 -8.271 1.268 -13.407 1.00 0.00 C ATOM 390 CH2 TRP A 23 -7.261 0.351 -13.753 1.00 0.00 C ATOM 0 H TRP A 23 -4.431 5.678 -10.119 1.00 0.00 H new ATOM 0 HA TRP A 23 -5.997 6.321 -12.339 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -6.644 4.860 -9.751 1.00 0.00 H new ATOM 0 HB3 TRP A 23 -7.728 4.924 -11.126 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -4.001 3.896 -10.687 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -3.588 1.727 -12.024 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -8.751 3.105 -12.386 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -5.157 -0.133 -13.581 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -9.286 1.096 -13.733 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -7.500 -0.516 -14.350 1.00 0.00 H new ATOM 401 N LEU A 24 -7.147 7.540 -9.458 1.00 0.00 N ATOM 402 CA LEU A 24 -7.927 8.615 -8.838 1.00 0.00 C ATOM 403 C LEU A 24 -7.456 10.003 -9.301 1.00 0.00 C ATOM 404 O LEU A 24 -8.274 10.786 -9.776 1.00 0.00 O ATOM 405 CB LEU A 24 -7.981 8.464 -7.306 1.00 0.00 C ATOM 406 CG LEU A 24 -6.647 8.139 -6.601 1.00 0.00 C ATOM 407 CD1 LEU A 24 -6.273 9.217 -5.587 1.00 0.00 C ATOM 408 CD2 LEU A 24 -6.745 6.768 -5.929 1.00 0.00 C ATOM 0 H LEU A 24 -6.731 6.900 -8.782 1.00 0.00 H new ATOM 0 HA LEU A 24 -8.956 8.523 -9.184 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -8.373 9.390 -6.885 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -8.695 7.677 -7.065 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.856 8.115 -7.350 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.329 8.956 -5.110 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.169 10.175 -6.096 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -7.054 9.291 -4.830 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -5.803 6.539 -5.431 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -7.550 6.780 -5.194 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -6.952 6.008 -6.682 1.00 0.00 H new ATOM 420 N TRP A 25 -6.154 10.299 -9.245 1.00 0.00 N ATOM 421 CA TRP A 25 -5.607 11.562 -9.756 1.00 0.00 C ATOM 422 C TRP A 25 -5.846 11.755 -11.274 1.00 0.00 C ATOM 423 O TRP A 25 -6.112 12.878 -11.705 1.00 0.00 O ATOM 424 CB TRP A 25 -4.119 11.630 -9.409 1.00 0.00 C ATOM 425 CG TRP A 25 -3.334 12.685 -10.121 1.00 0.00 C ATOM 426 CD1 TRP A 25 -3.447 14.023 -9.959 1.00 0.00 C ATOM 427 CD2 TRP A 25 -2.339 12.484 -11.165 1.00 0.00 C ATOM 428 NE1 TRP A 25 -2.589 14.663 -10.838 1.00 0.00 N ATOM 429 CE2 TRP A 25 -1.883 13.759 -11.607 1.00 0.00 C ATOM 430 CE3 TRP A 25 -1.794 11.343 -11.789 1.00 0.00 C ATOM 431 CZ2 TRP A 25 -0.921 13.898 -12.620 1.00 0.00 C ATOM 432 CZ3 TRP A 25 -0.826 11.469 -12.804 1.00 0.00 C ATOM 433 CH2 TRP A 25 -0.390 12.741 -13.220 1.00 0.00 C ATOM 0 H TRP A 25 -5.452 9.675 -8.847 1.00 0.00 H new ATOM 0 HA TRP A 25 -6.137 12.384 -9.274 1.00 0.00 H new ATOM 0 HB2 TRP A 25 -4.022 11.794 -8.336 1.00 0.00 H new ATOM 0 HB3 TRP A 25 -3.670 10.661 -9.625 1.00 0.00 H new ATOM 0 HD1 TRP A 25 -4.103 14.515 -9.255 1.00 0.00 H new ATOM 0 HE1 TRP A 25 -2.491 15.676 -10.909 1.00 0.00 H new ATOM 0 HE3 TRP A 25 -2.123 10.360 -11.485 1.00 0.00 H new ATOM 0 HZ2 TRP A 25 -0.593 14.878 -12.934 1.00 0.00 H new ATOM 0 HZ3 TRP A 25 -0.415 10.584 -13.266 1.00 0.00 H new ATOM 0 HH2 TRP A 25 0.352 12.829 -14.000 1.00 0.00 H new ATOM 444 N TYR A 26 -5.801 10.689 -12.082 1.00 0.00 N ATOM 445 CA TYR A 26 -6.097 10.718 -13.521 1.00 0.00 C ATOM 446 C TYR A 26 -7.547 11.160 -13.812 1.00 0.00 C ATOM 447 O TYR A 26 -7.754 12.052 -14.639 1.00 0.00 O ATOM 448 CB TYR A 26 -5.779 9.355 -14.171 1.00 0.00 C ATOM 449 CG TYR A 26 -6.613 9.006 -15.390 1.00 0.00 C ATOM 450 CD1 TYR A 26 -6.317 9.558 -16.650 1.00 0.00 C ATOM 451 CD2 TYR A 26 -7.733 8.167 -15.235 1.00 0.00 C ATOM 452 CE1 TYR A 26 -7.149 9.279 -17.752 1.00 0.00 C ATOM 453 CE2 TYR A 26 -8.559 7.873 -16.334 1.00 0.00 C ATOM 454 CZ TYR A 26 -8.277 8.441 -17.598 1.00 0.00 C ATOM 455 OH TYR A 26 -9.094 8.202 -18.660 1.00 0.00 O ATOM 0 H TYR A 26 -5.552 9.759 -11.746 1.00 0.00 H new ATOM 0 HA TYR A 26 -5.449 11.470 -13.971 1.00 0.00 H new ATOM 0 HB2 TYR A 26 -4.727 9.344 -14.456 1.00 0.00 H new ATOM 0 HB3 TYR A 26 -5.915 8.574 -13.423 1.00 0.00 H new ATOM 0 HD1 TYR A 26 -5.453 10.195 -16.772 1.00 0.00 H new ATOM 0 HD2 TYR A 26 -7.959 7.747 -14.266 1.00 0.00 H new ATOM 0 HE1 TYR A 26 -6.924 9.707 -18.718 1.00 0.00 H new ATOM 0 HE2 TYR A 26 -9.407 7.215 -16.213 1.00 0.00 H new ATOM 0 HH TYR A 26 -9.821 7.605 -18.385 1.00 0.00 H new ATOM 465 N ILE A 27 -8.551 10.547 -13.161 1.00 0.00 N ATOM 466 CA ILE A 27 -9.971 10.897 -13.378 1.00 0.00 C ATOM 467 C ILE A 27 -10.369 12.256 -12.766 1.00 0.00 C ATOM 468 O ILE A 27 -11.289 12.906 -13.274 1.00 0.00 O ATOM 469 CB ILE A 27 -10.946 9.789 -12.903 1.00 0.00 C ATOM 470 CG1 ILE A 27 -10.767 9.401 -11.423 1.00 0.00 C ATOM 471 CG2 ILE A 27 -10.860 8.542 -13.791 1.00 0.00 C ATOM 472 CD1 ILE A 27 -11.901 8.549 -10.844 1.00 0.00 C ATOM 0 H ILE A 27 -8.407 9.804 -12.477 1.00 0.00 H new ATOM 0 HA ILE A 27 -10.065 10.987 -14.460 1.00 0.00 H new ATOM 0 HB ILE A 27 -11.941 10.224 -12.996 1.00 0.00 H new ATOM 0 HG12 ILE A 27 -9.829 8.856 -11.315 1.00 0.00 H new ATOM 0 HG13 ILE A 27 -10.676 10.312 -10.831 1.00 0.00 H new ATOM 0 HG21 ILE A 27 -11.557 7.787 -13.427 1.00 0.00 H new ATOM 0 HG22 ILE A 27 -11.115 8.808 -14.817 1.00 0.00 H new ATOM 0 HG23 ILE A 27 -9.846 8.143 -13.761 1.00 0.00 H new ATOM 0 HD11 ILE A 27 -11.690 8.324 -9.799 1.00 0.00 H new ATOM 0 HD12 ILE A 27 -12.840 9.097 -10.915 1.00 0.00 H new ATOM 0 HD13 ILE A 27 -11.981 7.619 -11.406 1.00 0.00 H new ATOM 484 N LYS A 28 -9.698 12.689 -11.688 1.00 0.00 N ATOM 485 CA LYS A 28 -9.924 13.963 -10.970 1.00 0.00 C ATOM 486 C LYS A 28 -9.262 15.188 -11.639 1.00 0.00 C ATOM 487 O LYS A 28 -9.510 16.320 -11.162 1.00 0.00 O ATOM 488 CB LYS A 28 -9.480 13.799 -9.502 1.00 0.00 C ATOM 489 CG LYS A 28 -10.412 12.844 -8.730 1.00 0.00 C ATOM 490 CD LYS A 28 -9.868 12.497 -7.336 1.00 0.00 C ATOM 491 CE LYS A 28 -10.521 11.232 -6.755 1.00 0.00 C ATOM 492 NZ LYS A 28 -11.983 11.382 -6.527 1.00 0.00 N ATOM 493 OXT LYS A 28 -8.535 15.046 -12.648 1.00 0.00 O ATOM 0 H LYS A 28 -8.948 12.139 -11.270 1.00 0.00 H new ATOM 0 HA LYS A 28 -10.992 14.177 -11.011 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -8.460 13.417 -9.471 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -9.471 14.773 -9.013 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -11.396 13.303 -8.630 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -10.545 11.927 -9.304 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -8.789 12.352 -7.395 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.041 13.336 -6.661 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.349 10.397 -7.434 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -10.036 10.981 -5.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.366 10.498 -6.135 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -12.152 12.159 -5.857 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -12.455 11.594 -7.429 1.00 0.00 H new