USER MOD reduce.3.24.130724 H: found=0, std=0, add=245, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 246 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 4 THR OG1 : rot 180:sc= -0.353! USER MOD Single : A 17 THR OG1 : rot 180:sc= 0 USER MOD Single : A 27 LYS NZ :NH3+ -167:sc= -1.12 (180deg=-1.48!) USER MOD Single : A 28 TYR OH : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= -1.98 K(o=-2,f=-0.057) USER MOD Single : A 31 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0555) USER MOD ----------------------------------------------------------------- ATOM 64 N THR A 4 21.813 10.279 2.700 1.00 1.00 N ATOM 65 CA THR A 4 22.087 10.405 4.129 1.00 1.00 C ATOM 66 C THR A 4 23.560 10.137 4.414 1.00 1.00 C ATOM 67 O THR A 4 24.435 10.870 3.953 1.00 1.00 O ATOM 68 CB THR A 4 21.223 9.419 4.921 1.00 1.00 C ATOM 69 OG1 THR A 4 21.632 9.425 6.283 1.00 1.00 O ATOM 70 CG2 THR A 4 21.379 8.010 4.347 1.00 1.00 C ATOM 0 HA THR A 4 21.846 11.422 4.437 1.00 1.00 H new ATOM 0 HB THR A 4 20.177 9.719 4.849 1.00 1.00 H new ATOM 0 HG1 THR A 4 21.080 8.796 6.793 1.00 1.00 H new ATOM 0 HG21 THR A 4 20.761 7.315 4.916 1.00 1.00 H new ATOM 0 HG22 THR A 4 21.064 8.005 3.304 1.00 1.00 H new ATOM 0 HG23 THR A 4 22.423 7.704 4.412 1.00 1.00 H new ATOM 78 N ILE A 5 23.825 9.081 5.176 1.00 1.00 N ATOM 79 CA ILE A 5 25.194 8.718 5.520 1.00 1.00 C ATOM 80 C ILE A 5 25.605 7.449 4.784 1.00 1.00 C ATOM 81 O ILE A 5 26.788 7.188 4.595 1.00 1.00 O ATOM 82 CB ILE A 5 25.309 8.506 7.030 1.00 1.00 C ATOM 83 CG1 ILE A 5 24.082 7.748 7.537 1.00 1.00 C ATOM 84 CG2 ILE A 5 25.389 9.864 7.730 1.00 1.00 C ATOM 85 CD1 ILE A 5 24.519 6.719 8.577 1.00 1.00 C ATOM 0 H ILE A 5 23.112 8.464 5.566 1.00 1.00 H new ATOM 0 HA ILE A 5 25.860 9.527 5.219 1.00 1.00 H new ATOM 0 HB ILE A 5 26.208 7.928 7.246 1.00 1.00 H new ATOM 0 HG12 ILE A 5 23.366 8.443 7.975 1.00 1.00 H new ATOM 0 HG13 ILE A 5 23.578 7.252 6.707 1.00 1.00 H new ATOM 0 HG21 ILE A 5 25.471 9.714 8.807 1.00 1.00 H new ATOM 0 HG22 ILE A 5 26.263 10.407 7.372 1.00 1.00 H new ATOM 0 HG23 ILE A 5 24.490 10.440 7.511 1.00 1.00 H new ATOM 0 HD11 ILE A 5 23.647 6.176 8.941 1.00 1.00 H new ATOM 0 HD12 ILE A 5 25.219 6.018 8.123 1.00 1.00 H new ATOM 0 HD13 ILE A 5 25.004 7.227 9.410 1.00 1.00 H new ATOM 97 N TRP A 6 24.622 6.669 4.358 1.00 1.00 N ATOM 98 CA TRP A 6 24.907 5.437 3.637 1.00 1.00 C ATOM 99 C TRP A 6 26.014 5.666 2.613 1.00 1.00 C ATOM 100 O TRP A 6 27.106 5.119 2.729 1.00 1.00 O ATOM 101 CB TRP A 6 23.642 4.946 2.931 1.00 1.00 C ATOM 102 CG TRP A 6 23.192 3.656 3.542 1.00 1.00 C ATOM 103 CD1 TRP A 6 22.775 2.576 2.843 1.00 1.00 C ATOM 104 CD2 TRP A 6 23.108 3.291 4.951 1.00 1.00 C ATOM 105 NE1 TRP A 6 22.440 1.570 3.733 1.00 1.00 N ATOM 106 CE2 TRP A 6 22.628 1.964 5.043 1.00 1.00 C ATOM 107 CE3 TRP A 6 23.399 3.976 6.144 1.00 1.00 C ATOM 108 CZ2 TRP A 6 22.442 1.337 6.276 1.00 1.00 C ATOM 109 CZ3 TRP A 6 23.212 3.350 7.387 1.00 1.00 C ATOM 110 CH2 TRP A 6 22.735 2.032 7.453 1.00 1.00 C ATOM 0 H TRP A 6 23.631 6.864 4.497 1.00 1.00 H new ATOM 0 HA TRP A 6 25.239 4.682 4.350 1.00 1.00 H new ATOM 0 HB2 TRP A 6 22.854 5.694 3.015 1.00 1.00 H new ATOM 0 HB3 TRP A 6 23.838 4.807 1.868 1.00 1.00 H new ATOM 0 HD1 TRP A 6 22.713 2.509 1.767 1.00 1.00 H new ATOM 0 HE1 TRP A 6 22.096 0.651 3.455 1.00 1.00 H new ATOM 0 HE3 TRP A 6 23.769 4.990 6.104 1.00 1.00 H new ATOM 0 HZ2 TRP A 6 22.074 0.322 6.320 1.00 1.00 H new ATOM 0 HZ3 TRP A 6 23.437 3.886 8.297 1.00 1.00 H new ATOM 0 HH2 TRP A 6 22.594 1.555 8.412 1.00 1.00 H new ATOM 121 N GLU A 7 25.729 6.481 1.611 1.00 1.00 N ATOM 122 CA GLU A 7 26.712 6.769 0.577 1.00 1.00 C ATOM 123 C GLU A 7 28.052 7.179 1.189 1.00 1.00 C ATOM 124 O GLU A 7 29.054 7.290 0.481 1.00 1.00 O ATOM 125 CB GLU A 7 26.196 7.890 -0.317 1.00 1.00 C ATOM 126 CG GLU A 7 25.298 7.304 -1.407 1.00 1.00 C ATOM 127 CD GLU A 7 24.218 6.429 -0.784 1.00 1.00 C ATOM 128 OE1 GLU A 7 24.555 5.366 -0.289 1.00 1.00 O ATOM 129 OE2 GLU A 7 23.068 6.834 -0.813 1.00 1.00 O ATOM 0 H GLU A 7 24.832 6.952 1.491 1.00 1.00 H new ATOM 0 HA GLU A 7 26.867 5.864 -0.011 1.00 1.00 H new ATOM 0 HB2 GLU A 7 25.639 8.615 0.276 1.00 1.00 H new ATOM 0 HB3 GLU A 7 27.033 8.423 -0.769 1.00 1.00 H new ATOM 0 HG2 GLU A 7 24.838 8.108 -1.981 1.00 1.00 H new ATOM 0 HG3 GLU A 7 25.896 6.716 -2.104 1.00 1.00 H new ATOM 136 N VAL A 8 28.066 7.404 2.502 1.00 1.00 N ATOM 137 CA VAL A 8 29.298 7.802 3.184 1.00 1.00 C ATOM 138 C VAL A 8 29.916 6.619 3.928 1.00 1.00 C ATOM 139 O VAL A 8 31.139 6.485 3.980 1.00 1.00 O ATOM 140 CB VAL A 8 29.022 8.946 4.165 1.00 1.00 C ATOM 141 CG1 VAL A 8 30.337 9.655 4.495 1.00 1.00 C ATOM 142 CG2 VAL A 8 28.057 9.949 3.528 1.00 1.00 C ATOM 0 H VAL A 8 27.250 7.319 3.109 1.00 1.00 H new ATOM 0 HA VAL A 8 30.004 8.145 2.428 1.00 1.00 H new ATOM 0 HB VAL A 8 28.579 8.543 5.076 1.00 1.00 H new ATOM 0 HG11 VAL A 8 30.146 10.470 5.193 1.00 1.00 H new ATOM 0 HG12 VAL A 8 31.030 8.945 4.947 1.00 1.00 H new ATOM 0 HG13 VAL A 8 30.774 10.056 3.580 1.00 1.00 H new ATOM 0 HG21 VAL A 8 27.862 10.762 4.228 1.00 1.00 H new ATOM 0 HG22 VAL A 8 28.500 10.353 2.618 1.00 1.00 H new ATOM 0 HG23 VAL A 8 27.120 9.448 3.284 1.00 1.00 H new ATOM 152 N ILE A 9 29.066 5.759 4.492 1.00 1.00 N ATOM 153 CA ILE A 9 29.536 4.588 5.221 1.00 1.00 C ATOM 154 C ILE A 9 29.111 3.325 4.481 1.00 1.00 C ATOM 155 O ILE A 9 29.907 2.405 4.307 1.00 1.00 O ATOM 156 CB ILE A 9 28.993 4.631 6.667 1.00 1.00 C ATOM 157 CG1 ILE A 9 28.893 3.219 7.289 1.00 1.00 C ATOM 158 CG2 ILE A 9 27.628 5.315 6.687 1.00 1.00 C ATOM 159 CD1 ILE A 9 27.466 2.661 7.171 1.00 1.00 C ATOM 0 H ILE A 9 28.051 5.854 4.456 1.00 1.00 H new ATOM 0 HA ILE A 9 30.625 4.585 5.278 1.00 1.00 H new ATOM 0 HB ILE A 9 29.697 5.203 7.271 1.00 1.00 H new ATOM 0 HG12 ILE A 9 29.591 2.548 6.789 1.00 1.00 H new ATOM 0 HG13 ILE A 9 29.185 3.259 8.338 1.00 1.00 H new ATOM 0 HG21 ILE A 9 27.250 5.343 7.709 1.00 1.00 H new ATOM 0 HG22 ILE A 9 27.725 6.333 6.309 1.00 1.00 H new ATOM 0 HG23 ILE A 9 26.933 4.759 6.058 1.00 1.00 H new ATOM 0 HD11 ILE A 9 27.426 1.667 7.617 1.00 1.00 H new ATOM 0 HD12 ILE A 9 26.773 3.321 7.693 1.00 1.00 H new ATOM 0 HD13 ILE A 9 27.186 2.599 6.120 1.00 1.00 H new ATOM 171 N ALA A 10 27.866 3.293 4.034 1.00 1.00 N ATOM 172 CA ALA A 10 27.360 2.140 3.298 1.00 1.00 C ATOM 173 C ALA A 10 28.011 2.064 1.927 1.00 1.00 C ATOM 174 O ALA A 10 28.798 1.159 1.653 1.00 1.00 O ATOM 175 CB ALA A 10 25.846 2.248 3.137 1.00 1.00 C ATOM 0 H ALA A 10 27.189 4.045 4.165 1.00 1.00 H new ATOM 0 HA ALA A 10 27.601 1.237 3.858 1.00 1.00 H new ATOM 0 HB1 ALA A 10 25.476 1.383 2.586 1.00 1.00 H new ATOM 0 HB2 ALA A 10 25.377 2.280 4.120 1.00 1.00 H new ATOM 0 HB3 ALA A 10 25.602 3.158 2.589 1.00 1.00 H new ATOM 181 N GLY A 11 27.694 3.029 1.069 1.00 1.00 N ATOM 182 CA GLY A 11 28.277 3.057 -0.263 1.00 1.00 C ATOM 183 C GLY A 11 29.787 2.923 -0.156 1.00 1.00 C ATOM 184 O GLY A 11 30.475 2.654 -1.140 1.00 1.00 O ATOM 0 H GLY A 11 27.046 3.791 1.270 1.00 1.00 H new ATOM 0 HA2 GLY A 11 27.871 2.246 -0.867 1.00 1.00 H new ATOM 0 HA3 GLY A 11 28.018 3.989 -0.766 1.00 1.00 H new ATOM 188 N LEU A 12 30.287 3.104 1.062 1.00 1.00 N ATOM 189 CA LEU A 12 31.712 2.995 1.318 1.00 1.00 C ATOM 190 C LEU A 12 32.032 1.643 1.948 1.00 1.00 C ATOM 191 O LEU A 12 33.144 1.134 1.807 1.00 1.00 O ATOM 192 CB LEU A 12 32.166 4.119 2.251 1.00 1.00 C ATOM 193 CG LEU A 12 33.689 4.241 2.199 1.00 1.00 C ATOM 194 CD1 LEU A 12 34.081 5.306 1.174 1.00 1.00 C ATOM 195 CD2 LEU A 12 34.215 4.644 3.578 1.00 1.00 C ATOM 0 H LEU A 12 29.725 3.326 1.884 1.00 1.00 H new ATOM 0 HA LEU A 12 32.244 3.081 0.370 1.00 1.00 H new ATOM 0 HB2 LEU A 12 31.705 5.061 1.954 1.00 1.00 H new ATOM 0 HB3 LEU A 12 31.842 3.913 3.271 1.00 1.00 H new ATOM 0 HG LEU A 12 34.120 3.283 1.910 1.00 1.00 H new ATOM 0 HD11 LEU A 12 35.167 5.393 1.137 1.00 1.00 H new ATOM 0 HD12 LEU A 12 33.706 5.021 0.191 1.00 1.00 H new ATOM 0 HD13 LEU A 12 33.650 6.265 1.462 1.00 1.00 H new ATOM 0 HD21 LEU A 12 35.301 4.731 3.542 1.00 1.00 H new ATOM 0 HD22 LEU A 12 33.783 5.602 3.866 1.00 1.00 H new ATOM 0 HD23 LEU A 12 33.936 3.886 4.310 1.00 1.00 H new ATOM 207 N VAL A 13 31.047 1.065 2.641 1.00 1.00 N ATOM 208 CA VAL A 13 31.232 -0.234 3.288 1.00 1.00 C ATOM 209 C VAL A 13 30.296 -1.273 2.684 1.00 1.00 C ATOM 210 O VAL A 13 30.743 -2.306 2.190 1.00 1.00 O ATOM 211 CB VAL A 13 30.971 -0.126 4.793 1.00 1.00 C ATOM 212 CG1 VAL A 13 31.192 -1.490 5.448 1.00 1.00 C ATOM 213 CG2 VAL A 13 31.935 0.891 5.407 1.00 1.00 C ATOM 0 H VAL A 13 30.121 1.473 2.767 1.00 1.00 H new ATOM 0 HA VAL A 13 32.263 -0.547 3.125 1.00 1.00 H new ATOM 0 HB VAL A 13 29.944 0.198 4.960 1.00 1.00 H new ATOM 0 HG11 VAL A 13 31.006 -1.414 6.519 1.00 1.00 H new ATOM 0 HG12 VAL A 13 30.508 -2.218 5.012 1.00 1.00 H new ATOM 0 HG13 VAL A 13 32.220 -1.812 5.280 1.00 1.00 H new ATOM 0 HG21 VAL A 13 31.749 0.968 6.478 1.00 1.00 H new ATOM 0 HG22 VAL A 13 32.962 0.566 5.239 1.00 1.00 H new ATOM 0 HG23 VAL A 13 31.782 1.865 4.941 1.00 1.00 H new ATOM 223 N ALA A 14 28.999 -0.996 2.722 1.00 1.00 N ATOM 224 CA ALA A 14 28.022 -1.925 2.168 1.00 1.00 C ATOM 225 C ALA A 14 28.508 -2.457 0.826 1.00 1.00 C ATOM 226 O ALA A 14 28.408 -3.651 0.549 1.00 1.00 O ATOM 227 CB ALA A 14 26.673 -1.226 1.987 1.00 1.00 C ATOM 0 H ALA A 14 28.602 -0.147 3.125 1.00 1.00 H new ATOM 0 HA ALA A 14 27.902 -2.758 2.861 1.00 1.00 H new ATOM 0 HB1 ALA A 14 25.951 -1.930 1.573 1.00 1.00 H new ATOM 0 HB2 ALA A 14 26.317 -0.867 2.953 1.00 1.00 H new ATOM 0 HB3 ALA A 14 26.789 -0.382 1.307 1.00 1.00 H new ATOM 233 N LEU A 15 29.044 -1.569 -0.002 1.00 1.00 N ATOM 234 CA LEU A 15 29.551 -1.979 -1.304 1.00 1.00 C ATOM 235 C LEU A 15 30.790 -2.849 -1.120 1.00 1.00 C ATOM 236 O LEU A 15 31.041 -3.765 -1.903 1.00 1.00 O ATOM 237 CB LEU A 15 29.898 -0.745 -2.146 1.00 1.00 C ATOM 238 CG LEU A 15 30.321 -1.174 -3.558 1.00 1.00 C ATOM 239 CD1 LEU A 15 29.157 -1.870 -4.269 1.00 1.00 C ATOM 240 CD2 LEU A 15 30.734 0.064 -4.358 1.00 1.00 C ATOM 0 H LEU A 15 29.138 -0.574 0.201 1.00 1.00 H new ATOM 0 HA LEU A 15 28.783 -2.553 -1.822 1.00 1.00 H new ATOM 0 HB2 LEU A 15 29.037 -0.079 -2.202 1.00 1.00 H new ATOM 0 HB3 LEU A 15 30.703 -0.185 -1.671 1.00 1.00 H new ATOM 0 HG LEU A 15 31.159 -1.867 -3.485 1.00 1.00 H new ATOM 0 HD11 LEU A 15 29.469 -2.170 -5.270 1.00 1.00 H new ATOM 0 HD12 LEU A 15 28.860 -2.752 -3.702 1.00 1.00 H new ATOM 0 HD13 LEU A 15 28.313 -1.184 -4.342 1.00 1.00 H new ATOM 0 HD21 LEU A 15 31.035 -0.235 -5.362 1.00 1.00 H new ATOM 0 HD22 LEU A 15 29.892 0.753 -4.422 1.00 1.00 H new ATOM 0 HD23 LEU A 15 31.569 0.557 -3.860 1.00 1.00 H new ATOM 252 N LEU A 16 31.550 -2.559 -0.071 1.00 1.00 N ATOM 253 CA LEU A 16 32.756 -3.320 0.225 1.00 1.00 C ATOM 254 C LEU A 16 32.436 -4.470 1.176 1.00 1.00 C ATOM 255 O LEU A 16 33.323 -5.227 1.573 1.00 1.00 O ATOM 256 CB LEU A 16 33.807 -2.407 0.859 1.00 1.00 C ATOM 257 CG LEU A 16 33.880 -1.097 0.074 1.00 1.00 C ATOM 258 CD1 LEU A 16 35.031 -0.242 0.607 1.00 1.00 C ATOM 259 CD2 LEU A 16 34.117 -1.404 -1.406 1.00 1.00 C ATOM 0 H LEU A 16 31.353 -1.805 0.587 1.00 1.00 H new ATOM 0 HA LEU A 16 33.148 -3.728 -0.707 1.00 1.00 H new ATOM 0 HB2 LEU A 16 33.551 -2.207 1.899 1.00 1.00 H new ATOM 0 HB3 LEU A 16 34.780 -2.899 0.859 1.00 1.00 H new ATOM 0 HG LEU A 16 32.942 -0.553 0.189 1.00 1.00 H new ATOM 0 HD11 LEU A 16 35.081 0.691 0.046 1.00 1.00 H new ATOM 0 HD12 LEU A 16 34.863 -0.023 1.662 1.00 1.00 H new ATOM 0 HD13 LEU A 16 35.970 -0.784 0.494 1.00 1.00 H new ATOM 0 HD21 LEU A 16 34.169 -0.471 -1.967 1.00 1.00 H new ATOM 0 HD22 LEU A 16 35.054 -1.949 -1.519 1.00 1.00 H new ATOM 0 HD23 LEU A 16 33.296 -2.011 -1.788 1.00 1.00 H new ATOM 271 N THR A 17 31.158 -4.593 1.531 1.00 1.00 N ATOM 272 CA THR A 17 30.713 -5.650 2.433 1.00 1.00 C ATOM 273 C THR A 17 29.656 -6.514 1.754 1.00 1.00 C ATOM 274 O THR A 17 29.862 -7.709 1.543 1.00 1.00 O ATOM 275 CB THR A 17 30.147 -5.032 3.718 1.00 1.00 C ATOM 276 OG1 THR A 17 31.205 -4.824 4.644 1.00 1.00 O ATOM 277 CG2 THR A 17 29.104 -5.966 4.341 1.00 1.00 C ATOM 0 H THR A 17 30.415 -3.974 1.207 1.00 1.00 H new ATOM 0 HA THR A 17 31.565 -6.281 2.687 1.00 1.00 H new ATOM 0 HB THR A 17 29.672 -4.081 3.476 1.00 1.00 H new ATOM 0 HG1 THR A 17 30.847 -4.428 5.466 1.00 1.00 H new ATOM 0 HG21 THR A 17 28.710 -5.516 5.252 1.00 1.00 H new ATOM 0 HG22 THR A 17 28.290 -6.125 3.634 1.00 1.00 H new ATOM 0 HG23 THR A 17 29.569 -6.922 4.581 1.00 1.00 H new ATOM 285 N PHE A 18 28.528 -5.905 1.411 1.00 1.00 N ATOM 286 CA PHE A 18 27.448 -6.629 0.752 1.00 1.00 C ATOM 287 C PHE A 18 27.997 -7.545 -0.338 1.00 1.00 C ATOM 288 O PHE A 18 27.552 -8.683 -0.486 1.00 1.00 O ATOM 289 CB PHE A 18 26.457 -5.639 0.139 1.00 1.00 C ATOM 290 CG PHE A 18 25.113 -6.307 -0.016 1.00 1.00 C ATOM 291 CD1 PHE A 18 24.220 -6.338 1.062 1.00 1.00 C ATOM 292 CD2 PHE A 18 24.758 -6.897 -1.235 1.00 1.00 C ATOM 293 CE1 PHE A 18 22.973 -6.960 0.921 1.00 1.00 C ATOM 294 CE2 PHE A 18 23.511 -7.518 -1.377 1.00 1.00 C ATOM 295 CZ PHE A 18 22.619 -7.550 -0.299 1.00 1.00 C ATOM 0 H PHE A 18 28.337 -4.917 1.577 1.00 1.00 H new ATOM 0 HA PHE A 18 26.939 -7.240 1.497 1.00 1.00 H new ATOM 0 HB2 PHE A 18 26.366 -4.758 0.774 1.00 1.00 H new ATOM 0 HB3 PHE A 18 26.820 -5.297 -0.830 1.00 1.00 H new ATOM 0 HD1 PHE A 18 24.493 -5.882 2.002 1.00 1.00 H new ATOM 0 HD2 PHE A 18 25.447 -6.873 -2.067 1.00 1.00 H new ATOM 0 HE1 PHE A 18 22.285 -6.985 1.753 1.00 1.00 H new ATOM 0 HE2 PHE A 18 23.238 -7.972 -2.318 1.00 1.00 H new ATOM 0 HZ PHE A 18 21.658 -8.030 -0.408 1.00 1.00 H new ATOM 305 N LEU A 19 28.958 -7.039 -1.105 1.00 1.00 N ATOM 306 CA LEU A 19 29.552 -7.821 -2.188 1.00 1.00 C ATOM 307 C LEU A 19 30.504 -8.876 -1.636 1.00 1.00 C ATOM 308 O LEU A 19 30.812 -9.855 -2.312 1.00 1.00 O ATOM 309 CB LEU A 19 30.316 -6.896 -3.142 1.00 1.00 C ATOM 310 CG LEU A 19 29.332 -6.165 -4.067 1.00 1.00 C ATOM 311 CD1 LEU A 19 28.676 -7.152 -5.042 1.00 1.00 C ATOM 312 CD2 LEU A 19 28.248 -5.493 -3.223 1.00 1.00 C ATOM 0 H LEU A 19 29.341 -6.099 -1.000 1.00 1.00 H new ATOM 0 HA LEU A 19 28.748 -8.322 -2.727 1.00 1.00 H new ATOM 0 HB2 LEU A 19 30.897 -6.172 -2.571 1.00 1.00 H new ATOM 0 HB3 LEU A 19 31.023 -7.476 -3.735 1.00 1.00 H new ATOM 0 HG LEU A 19 29.878 -5.415 -4.639 1.00 1.00 H new ATOM 0 HD11 LEU A 19 27.982 -6.617 -5.690 1.00 1.00 H new ATOM 0 HD12 LEU A 19 29.445 -7.629 -5.650 1.00 1.00 H new ATOM 0 HD13 LEU A 19 28.134 -7.913 -4.480 1.00 1.00 H new ATOM 0 HD21 LEU A 19 27.548 -4.973 -3.877 1.00 1.00 H new ATOM 0 HD22 LEU A 19 27.714 -6.249 -2.647 1.00 1.00 H new ATOM 0 HD23 LEU A 19 28.709 -4.777 -2.542 1.00 1.00 H new ATOM 324 N ALA A 20 30.967 -8.673 -0.410 1.00 1.00 N ATOM 325 CA ALA A 20 31.884 -9.620 0.215 1.00 1.00 C ATOM 326 C ALA A 20 31.108 -10.719 0.932 1.00 1.00 C ATOM 327 O ALA A 20 31.401 -11.904 0.776 1.00 1.00 O ATOM 328 CB ALA A 20 32.786 -8.895 1.213 1.00 1.00 C ATOM 0 H ALA A 20 30.726 -7.868 0.169 1.00 1.00 H new ATOM 0 HA ALA A 20 32.498 -10.072 -0.564 1.00 1.00 H new ATOM 0 HB1 ALA A 20 33.467 -9.610 1.674 1.00 1.00 H new ATOM 0 HB2 ALA A 20 33.362 -8.129 0.693 1.00 1.00 H new ATOM 0 HB3 ALA A 20 32.174 -8.428 1.984 1.00 1.00 H new ATOM 334 N PHE A 21 30.117 -10.314 1.717 1.00 1.00 N ATOM 335 CA PHE A 21 29.304 -11.267 2.458 1.00 1.00 C ATOM 336 C PHE A 21 28.214 -11.851 1.564 1.00 1.00 C ATOM 337 O PHE A 21 27.833 -13.013 1.712 1.00 1.00 O ATOM 338 CB PHE A 21 28.665 -10.575 3.664 1.00 1.00 C ATOM 339 CG PHE A 21 29.732 -10.270 4.688 1.00 1.00 C ATOM 340 CD1 PHE A 21 30.709 -9.307 4.409 1.00 1.00 C ATOM 341 CD2 PHE A 21 29.747 -10.949 5.911 1.00 1.00 C ATOM 342 CE1 PHE A 21 31.702 -9.023 5.355 1.00 1.00 C ATOM 343 CE2 PHE A 21 30.739 -10.666 6.856 1.00 1.00 C ATOM 344 CZ PHE A 21 31.717 -9.703 6.579 1.00 1.00 C ATOM 0 H PHE A 21 29.859 -9.337 1.856 1.00 1.00 H new ATOM 0 HA PHE A 21 29.946 -12.078 2.802 1.00 1.00 H new ATOM 0 HB2 PHE A 21 28.172 -9.655 3.351 1.00 1.00 H new ATOM 0 HB3 PHE A 21 27.898 -11.215 4.101 1.00 1.00 H new ATOM 0 HD1 PHE A 21 30.697 -8.783 3.465 1.00 1.00 H new ATOM 0 HD2 PHE A 21 28.993 -11.692 6.126 1.00 1.00 H new ATOM 0 HE1 PHE A 21 32.456 -8.280 5.141 1.00 1.00 H new ATOM 0 HE2 PHE A 21 30.750 -11.191 7.800 1.00 1.00 H new ATOM 0 HZ PHE A 21 32.482 -9.485 7.309 1.00 1.00 H new ATOM 354 N GLY A 22 27.720 -11.041 0.635 1.00 1.00 N ATOM 355 CA GLY A 22 26.677 -11.489 -0.280 1.00 1.00 C ATOM 356 C GLY A 22 27.207 -12.564 -1.220 1.00 1.00 C ATOM 357 O GLY A 22 26.608 -13.630 -1.362 1.00 1.00 O ATOM 0 H GLY A 22 28.022 -10.077 0.496 1.00 1.00 H new ATOM 0 HA2 GLY A 22 25.833 -11.880 0.288 1.00 1.00 H new ATOM 0 HA3 GLY A 22 26.307 -10.643 -0.859 1.00 1.00 H new ATOM 361 N PHE A 23 28.336 -12.278 -1.861 1.00 1.00 N ATOM 362 CA PHE A 23 28.935 -13.228 -2.783 1.00 1.00 C ATOM 363 C PHE A 23 29.004 -14.612 -2.150 1.00 1.00 C ATOM 364 O PHE A 23 29.031 -15.625 -2.846 1.00 1.00 O ATOM 365 CB PHE A 23 30.343 -12.766 -3.161 1.00 1.00 C ATOM 366 CG PHE A 23 31.209 -13.968 -3.430 1.00 1.00 C ATOM 367 CD1 PHE A 23 31.270 -14.517 -4.717 1.00 1.00 C ATOM 368 CD2 PHE A 23 31.956 -14.537 -2.391 1.00 1.00 C ATOM 369 CE1 PHE A 23 32.077 -15.633 -4.965 1.00 1.00 C ATOM 370 CE2 PHE A 23 32.763 -15.655 -2.640 1.00 1.00 C ATOM 371 CZ PHE A 23 32.823 -16.201 -3.926 1.00 1.00 C ATOM 0 H PHE A 23 28.849 -11.402 -1.758 1.00 1.00 H new ATOM 0 HA PHE A 23 28.317 -13.281 -3.679 1.00 1.00 H new ATOM 0 HB2 PHE A 23 30.303 -12.128 -4.044 1.00 1.00 H new ATOM 0 HB3 PHE A 23 30.770 -12.169 -2.355 1.00 1.00 H new ATOM 0 HD1 PHE A 23 30.694 -14.079 -5.519 1.00 1.00 H new ATOM 0 HD2 PHE A 23 31.910 -14.114 -1.398 1.00 1.00 H new ATOM 0 HE1 PHE A 23 32.124 -16.056 -5.958 1.00 1.00 H new ATOM 0 HE2 PHE A 23 33.339 -16.095 -1.839 1.00 1.00 H new ATOM 0 HZ PHE A 23 33.446 -17.062 -4.118 1.00 1.00 H new ATOM 381 N TRP A 24 29.030 -14.645 -0.820 1.00 1.00 N ATOM 382 CA TRP A 24 29.097 -15.906 -0.098 1.00 1.00 C ATOM 383 C TRP A 24 27.714 -16.328 0.385 1.00 1.00 C ATOM 384 O TRP A 24 27.152 -17.302 -0.114 1.00 1.00 O ATOM 385 CB TRP A 24 30.029 -15.771 1.104 1.00 1.00 C ATOM 386 CG TRP A 24 29.850 -16.958 1.990 1.00 1.00 C ATOM 387 CD1 TRP A 24 30.104 -18.237 1.627 1.00 1.00 C ATOM 388 CD2 TRP A 24 29.378 -17.008 3.367 1.00 1.00 C ATOM 389 NE1 TRP A 24 29.818 -19.068 2.695 1.00 1.00 N ATOM 390 CE2 TRP A 24 29.368 -18.358 3.790 1.00 1.00 C ATOM 391 CE3 TRP A 24 28.963 -16.024 4.282 1.00 1.00 C ATOM 392 CZ2 TRP A 24 28.961 -18.720 5.074 1.00 1.00 C ATOM 393 CZ3 TRP A 24 28.552 -16.384 5.576 1.00 1.00 C ATOM 394 CH2 TRP A 24 28.550 -17.728 5.972 1.00 1.00 C ATOM 0 H TRP A 24 29.006 -13.816 -0.226 1.00 1.00 H new ATOM 0 HA TRP A 24 29.481 -16.666 -0.779 1.00 1.00 H new ATOM 0 HB2 TRP A 24 31.065 -15.701 0.772 1.00 1.00 H new ATOM 0 HB3 TRP A 24 29.808 -14.855 1.652 1.00 1.00 H new ATOM 0 HD1 TRP A 24 30.470 -18.556 0.662 1.00 1.00 H new ATOM 0 HE1 TRP A 24 29.926 -20.082 2.676 1.00 1.00 H new ATOM 0 HE3 TRP A 24 28.960 -14.985 3.988 1.00 1.00 H new ATOM 0 HZ2 TRP A 24 28.963 -19.758 5.373 1.00 1.00 H new ATOM 0 HZ3 TRP A 24 28.235 -15.620 6.270 1.00 1.00 H new ATOM 0 HH2 TRP A 24 28.232 -17.998 6.968 1.00 1.00 H new ATOM 405 N LEU A 25 27.189 -15.584 1.363 1.00 1.00 N ATOM 406 CA LEU A 25 25.872 -15.862 1.949 1.00 1.00 C ATOM 407 C LEU A 25 24.978 -16.648 0.997 1.00 1.00 C ATOM 408 O LEU A 25 24.522 -17.743 1.324 1.00 1.00 O ATOM 409 CB LEU A 25 25.182 -14.547 2.316 1.00 1.00 C ATOM 410 CG LEU A 25 25.504 -14.192 3.767 1.00 1.00 C ATOM 411 CD1 LEU A 25 25.281 -12.694 3.988 1.00 1.00 C ATOM 412 CD2 LEU A 25 24.594 -14.985 4.712 1.00 1.00 C ATOM 0 H LEU A 25 27.661 -14.776 1.770 1.00 1.00 H new ATOM 0 HA LEU A 25 26.032 -16.469 2.840 1.00 1.00 H new ATOM 0 HB2 LEU A 25 25.517 -13.750 1.652 1.00 1.00 H new ATOM 0 HB3 LEU A 25 24.104 -14.640 2.183 1.00 1.00 H new ATOM 0 HG LEU A 25 26.544 -14.443 3.974 1.00 1.00 H new ATOM 0 HD11 LEU A 25 25.511 -12.441 5.023 1.00 1.00 H new ATOM 0 HD12 LEU A 25 25.932 -12.127 3.323 1.00 1.00 H new ATOM 0 HD13 LEU A 25 24.241 -12.446 3.776 1.00 1.00 H new ATOM 0 HD21 LEU A 25 24.829 -14.727 5.745 1.00 1.00 H new ATOM 0 HD22 LEU A 25 23.552 -14.740 4.505 1.00 1.00 H new ATOM 0 HD23 LEU A 25 24.753 -16.053 4.559 1.00 1.00 H new ATOM 424 N PHE A 26 24.724 -16.083 -0.173 1.00 1.00 N ATOM 425 CA PHE A 26 23.873 -16.742 -1.155 1.00 1.00 C ATOM 426 C PHE A 26 24.570 -17.952 -1.772 1.00 1.00 C ATOM 427 O PHE A 26 24.128 -19.089 -1.609 1.00 1.00 O ATOM 428 CB PHE A 26 23.506 -15.751 -2.258 1.00 1.00 C ATOM 429 CG PHE A 26 23.198 -14.410 -1.640 1.00 1.00 C ATOM 430 CD1 PHE A 26 22.175 -14.301 -0.689 1.00 1.00 C ATOM 431 CD2 PHE A 26 23.932 -13.278 -2.013 1.00 1.00 C ATOM 432 CE1 PHE A 26 21.888 -13.058 -0.113 1.00 1.00 C ATOM 433 CE2 PHE A 26 23.644 -12.036 -1.436 1.00 1.00 C ATOM 434 CZ PHE A 26 22.621 -11.926 -0.486 1.00 1.00 C ATOM 0 H PHE A 26 25.091 -15.177 -0.466 1.00 1.00 H new ATOM 0 HA PHE A 26 22.973 -17.089 -0.647 1.00 1.00 H new ATOM 0 HB2 PHE A 26 24.328 -15.657 -2.967 1.00 1.00 H new ATOM 0 HB3 PHE A 26 22.643 -16.114 -2.817 1.00 1.00 H new ATOM 0 HD1 PHE A 26 21.609 -15.174 -0.401 1.00 1.00 H new ATOM 0 HD2 PHE A 26 24.721 -13.363 -2.746 1.00 1.00 H new ATOM 0 HE1 PHE A 26 21.100 -12.973 0.620 1.00 1.00 H new ATOM 0 HE2 PHE A 26 24.211 -11.163 -1.723 1.00 1.00 H new ATOM 0 HZ PHE A 26 22.398 -10.967 -0.041 1.00 1.00 H new ATOM 444 N LYS A 27 25.652 -17.693 -2.497 1.00 1.00 N ATOM 445 CA LYS A 27 26.400 -18.757 -3.161 1.00 1.00 C ATOM 446 C LYS A 27 26.710 -19.919 -2.217 1.00 1.00 C ATOM 447 O LYS A 27 27.210 -20.956 -2.655 1.00 1.00 O ATOM 448 CB LYS A 27 27.698 -18.188 -3.723 1.00 1.00 C ATOM 449 CG LYS A 27 27.370 -16.994 -4.622 1.00 1.00 C ATOM 450 CD LYS A 27 28.606 -16.614 -5.433 1.00 1.00 C ATOM 451 CE LYS A 27 28.440 -17.088 -6.879 1.00 1.00 C ATOM 452 NZ LYS A 27 27.878 -18.470 -6.893 1.00 1.00 N ATOM 0 H LYS A 27 26.032 -16.757 -2.641 1.00 1.00 H new ATOM 0 HA LYS A 27 25.779 -19.149 -3.967 1.00 1.00 H new ATOM 0 HB2 LYS A 27 28.356 -17.878 -2.911 1.00 1.00 H new ATOM 0 HB3 LYS A 27 28.229 -18.952 -4.291 1.00 1.00 H new ATOM 0 HG2 LYS A 27 26.546 -17.244 -5.290 1.00 1.00 H new ATOM 0 HG3 LYS A 27 27.045 -16.148 -4.017 1.00 1.00 H new ATOM 0 HD2 LYS A 27 28.751 -15.534 -5.409 1.00 1.00 H new ATOM 0 HD3 LYS A 27 29.495 -17.065 -4.992 1.00 1.00 H new ATOM 0 HE2 LYS A 27 27.779 -16.411 -7.420 1.00 1.00 H new ATOM 0 HE3 LYS A 27 29.402 -17.071 -7.390 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 27.970 -18.873 -7.847 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 28.398 -19.063 -6.215 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 26.873 -18.439 -6.626 1.00 1.00 H new ATOM 466 N TYR A 28 26.410 -19.750 -0.931 1.00 1.00 N ATOM 467 CA TYR A 28 26.666 -20.806 0.051 1.00 1.00 C ATOM 468 C TYR A 28 25.363 -21.266 0.701 1.00 1.00 C ATOM 469 O TYR A 28 25.106 -22.464 0.814 1.00 1.00 O ATOM 470 CB TYR A 28 27.629 -20.305 1.130 1.00 1.00 C ATOM 471 CG TYR A 28 27.105 -20.685 2.492 1.00 1.00 C ATOM 472 CD1 TYR A 28 27.062 -22.031 2.875 1.00 1.00 C ATOM 473 CD2 TYR A 28 26.661 -19.693 3.374 1.00 1.00 C ATOM 474 CE1 TYR A 28 26.577 -22.385 4.140 1.00 1.00 C ATOM 475 CE2 TYR A 28 26.176 -20.046 4.640 1.00 1.00 C ATOM 476 CZ TYR A 28 26.134 -21.392 5.022 1.00 1.00 C ATOM 477 OH TYR A 28 25.655 -21.740 6.267 1.00 1.00 O ATOM 0 H TYR A 28 25.994 -18.902 -0.546 1.00 1.00 H new ATOM 0 HA TYR A 28 27.117 -21.651 -0.469 1.00 1.00 H new ATOM 0 HB2 TYR A 28 28.619 -20.736 0.977 1.00 1.00 H new ATOM 0 HB3 TYR A 28 27.738 -19.223 1.060 1.00 1.00 H new ATOM 0 HD1 TYR A 28 27.403 -22.797 2.194 1.00 1.00 H new ATOM 0 HD2 TYR A 28 26.692 -18.655 3.078 1.00 1.00 H new ATOM 0 HE1 TYR A 28 26.545 -23.423 4.435 1.00 1.00 H new ATOM 0 HE2 TYR A 28 25.835 -19.280 5.321 1.00 1.00 H new ATOM 0 HH TYR A 28 25.390 -20.931 6.753 1.00 1.00 H new ATOM 487 N LEU A 29 24.546 -20.310 1.130 1.00 1.00 N ATOM 488 CA LEU A 29 23.276 -20.639 1.770 1.00 1.00 C ATOM 489 C LEU A 29 22.168 -20.789 0.732 1.00 1.00 C ATOM 490 O LEU A 29 21.351 -21.708 0.811 1.00 1.00 O ATOM 491 CB LEU A 29 22.901 -19.544 2.773 1.00 1.00 C ATOM 492 CG LEU A 29 22.160 -20.161 3.963 1.00 1.00 C ATOM 493 CD1 LEU A 29 21.806 -19.061 4.965 1.00 1.00 C ATOM 494 CD2 LEU A 29 20.879 -20.839 3.473 1.00 1.00 C ATOM 0 H LEU A 29 24.737 -19.311 1.048 1.00 1.00 H new ATOM 0 HA LEU A 29 23.390 -21.588 2.293 1.00 1.00 H new ATOM 0 HB2 LEU A 29 23.799 -19.032 3.118 1.00 1.00 H new ATOM 0 HB3 LEU A 29 22.273 -18.796 2.290 1.00 1.00 H new ATOM 0 HG LEU A 29 22.798 -20.902 4.445 1.00 1.00 H new ATOM 0 HD11 LEU A 29 21.278 -19.497 5.813 1.00 1.00 H new ATOM 0 HD12 LEU A 29 22.719 -18.580 5.315 1.00 1.00 H new ATOM 0 HD13 LEU A 29 21.168 -18.321 4.482 1.00 1.00 H new ATOM 0 HD21 LEU A 29 20.352 -21.278 4.321 1.00 1.00 H new ATOM 0 HD22 LEU A 29 20.238 -20.101 2.990 1.00 1.00 H new ATOM 0 HD23 LEU A 29 21.132 -21.622 2.758 1.00 1.00 H new ATOM 506 N GLN A 30 22.146 -19.887 -0.244 1.00 1.00 N ATOM 507 CA GLN A 30 21.129 -19.937 -1.291 1.00 1.00 C ATOM 508 C GLN A 30 21.441 -21.050 -2.288 1.00 1.00 C ATOM 509 O GLN A 30 20.596 -21.416 -3.104 1.00 1.00 O ATOM 510 CB GLN A 30 21.065 -18.594 -2.021 1.00 1.00 C ATOM 511 CG GLN A 30 20.102 -18.698 -3.206 1.00 1.00 C ATOM 512 CD GLN A 30 19.524 -17.326 -3.549 1.00 1.00 C ATOM 513 OE1 GLN A 30 18.581 -17.235 -4.335 1.00 1.00 O ATOM 514 NE2 GLN A 30 20.037 -16.251 -3.016 1.00 1.00 N ATOM 0 H GLN A 30 22.813 -19.120 -0.333 1.00 1.00 H new ATOM 0 HA GLN A 30 20.164 -20.142 -0.827 1.00 1.00 H new ATOM 0 HB2 GLN A 30 20.733 -17.813 -1.337 1.00 1.00 H new ATOM 0 HB3 GLN A 30 22.058 -18.311 -2.370 1.00 1.00 H new ATOM 0 HG2 GLN A 30 20.624 -19.106 -4.072 1.00 1.00 H new ATOM 0 HG3 GLN A 30 19.294 -19.390 -2.966 1.00 1.00 H new ATOM 0 HE21 GLN A 30 20.818 -16.328 -2.365 1.00 1.00 H new ATOM 0 HE22 GLN A 30 19.657 -15.334 -3.251 1.00 1.00 H new ATOM 523 N LYS A 31 22.656 -21.582 -2.209 1.00 1.00 N ATOM 524 CA LYS A 31 23.075 -22.656 -3.105 1.00 1.00 C ATOM 525 C LYS A 31 23.218 -23.966 -2.337 1.00 1.00 C ATOM 526 O LYS A 31 22.838 -25.030 -2.827 1.00 1.00 O ATOM 527 CB LYS A 31 24.410 -22.299 -3.761 1.00 1.00 C ATOM 528 CG LYS A 31 24.156 -21.571 -5.082 1.00 1.00 C ATOM 529 CD LYS A 31 23.297 -20.332 -4.825 1.00 1.00 C ATOM 530 CE LYS A 31 23.500 -19.323 -5.958 1.00 1.00 C ATOM 531 NZ LYS A 31 22.225 -18.600 -6.215 1.00 1.00 N ATOM 0 H LYS A 31 23.366 -21.289 -1.537 1.00 1.00 H new ATOM 0 HA LYS A 31 22.314 -22.779 -3.876 1.00 1.00 H new ATOM 0 HB2 LYS A 31 24.997 -21.668 -3.094 1.00 1.00 H new ATOM 0 HB3 LYS A 31 24.992 -23.203 -3.939 1.00 1.00 H new ATOM 0 HG2 LYS A 31 25.103 -21.282 -5.538 1.00 1.00 H new ATOM 0 HG3 LYS A 31 23.654 -22.236 -5.785 1.00 1.00 H new ATOM 0 HD2 LYS A 31 22.246 -20.613 -4.759 1.00 1.00 H new ATOM 0 HD3 LYS A 31 23.567 -19.881 -3.870 1.00 1.00 H new ATOM 0 HE2 LYS A 31 24.285 -18.615 -5.692 1.00 1.00 H new ATOM 0 HE3 LYS A 31 23.828 -19.837 -6.862 1.00 1.00 H new ATOM 0 HZ1 LYS A 31 22.340 -17.976 -7.039 1.00 1.00 H new ATOM 0 HZ2 LYS A 31 21.468 -19.288 -6.404 1.00 1.00 H new ATOM 0 HZ3 LYS A 31 21.975 -18.030 -5.382 1.00 1.00 H new