USER MOD reduce.3.24.130724 H: found=0, std=0, add=321, rem=0, adj=6 USER MOD reduce.3.24.130724 removed 322 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 1 ALA N :NH3+ 144:sc= -1.2 (180deg=-2.37) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 THR OG1 : rot -58:sc= 1.01 USER MOD Single : A 10 TYR OH : rot -152:sc= 1.34 USER MOD Single : A 12 TYR OH : rot 166:sc= -1.42! USER MOD Single : A 21 ASN : amide:sc= -0.147 X(o=-0.15,f=-0.015) USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 27 THR OG1 : rot -110:sc= -2.38 USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.309 -8.034 -3.947 1.00 0.00 N ATOM 2 CA ALA A 1 2.603 -7.544 -3.391 1.00 0.00 C ATOM 3 C ALA A 1 2.357 -6.385 -2.423 1.00 0.00 C ATOM 4 O ALA A 1 1.231 -5.976 -2.202 1.00 0.00 O ATOM 5 CB ALA A 1 3.401 -7.069 -4.605 1.00 0.00 C ATOM 0 H1 ALA A 1 1.443 -8.318 -4.938 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.981 -8.851 -3.394 1.00 0.00 H new ATOM 0 H3 ALA A 1 0.600 -7.275 -3.897 1.00 0.00 H new ATOM 0 HA ALA A 1 3.132 -8.317 -2.833 1.00 0.00 H new ATOM 0 HB1 ALA A 1 4.370 -6.692 -4.278 1.00 0.00 H new ATOM 0 HB2 ALA A 1 3.548 -7.902 -5.292 1.00 0.00 H new ATOM 0 HB3 ALA A 1 2.854 -6.274 -5.111 1.00 0.00 H new ATOM 13 N LYS A 2 3.403 -5.858 -1.840 1.00 0.00 N ATOM 14 CA LYS A 2 3.242 -4.727 -0.881 1.00 0.00 C ATOM 15 C LYS A 2 3.124 -3.393 -1.632 1.00 0.00 C ATOM 16 O LYS A 2 3.579 -3.257 -2.752 1.00 0.00 O ATOM 17 CB LYS A 2 4.505 -4.771 -0.011 1.00 0.00 C ATOM 18 CG LYS A 2 5.752 -4.479 -0.861 1.00 0.00 C ATOM 19 CD LYS A 2 6.908 -5.371 -0.402 1.00 0.00 C ATOM 20 CE LYS A 2 7.412 -4.895 0.963 1.00 0.00 C ATOM 21 NZ LYS A 2 8.820 -5.374 1.042 1.00 0.00 N ATOM 0 H LYS A 2 4.365 -6.164 -1.988 1.00 0.00 H new ATOM 0 HA LYS A 2 2.336 -4.814 -0.282 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.426 -4.040 0.793 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.598 -5.751 0.457 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.537 -4.659 -1.914 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.030 -3.429 -0.768 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.578 -6.408 -0.338 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.717 -5.339 -1.131 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.359 -3.810 1.047 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.809 -5.307 1.772 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.234 -5.086 1.951 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.839 -6.411 0.966 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.372 -4.960 0.264 1.00 0.00 H new ATOM 35 N TRP A 3 2.522 -2.412 -1.012 1.00 0.00 N ATOM 36 CA TRP A 3 2.368 -1.078 -1.665 1.00 0.00 C ATOM 37 C TRP A 3 2.838 0.007 -0.686 1.00 0.00 C ATOM 38 O TRP A 3 3.046 -0.267 0.477 1.00 0.00 O ATOM 39 CB TRP A 3 0.868 -0.950 -1.947 1.00 0.00 C ATOM 40 CG TRP A 3 0.488 -1.776 -3.134 1.00 0.00 C ATOM 41 CD1 TRP A 3 0.497 -3.126 -3.191 1.00 0.00 C ATOM 42 CD2 TRP A 3 0.017 -1.315 -4.429 1.00 0.00 C ATOM 43 NE1 TRP A 3 0.084 -3.521 -4.453 1.00 0.00 N ATOM 44 CE2 TRP A 3 -0.233 -2.438 -5.248 1.00 0.00 C ATOM 45 CE3 TRP A 3 -0.208 -0.038 -4.966 1.00 0.00 C ATOM 46 CZ2 TRP A 3 -0.697 -2.300 -6.557 1.00 0.00 C ATOM 47 CZ3 TRP A 3 -0.676 0.108 -6.282 1.00 0.00 C ATOM 48 CH2 TRP A 3 -0.921 -1.022 -7.076 1.00 0.00 C ATOM 0 H TRP A 3 2.127 -2.478 -0.074 1.00 0.00 H new ATOM 0 HA TRP A 3 2.953 -0.972 -2.579 1.00 0.00 H new ATOM 0 HB2 TRP A 3 0.299 -1.272 -1.075 1.00 0.00 H new ATOM 0 HB3 TRP A 3 0.613 0.095 -2.126 1.00 0.00 H new ATOM 0 HD1 TRP A 3 0.780 -3.788 -2.386 1.00 0.00 H new ATOM 0 HE1 TRP A 3 0.022 -4.493 -4.757 1.00 0.00 H new ATOM 0 HE3 TRP A 3 -0.020 0.838 -4.363 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 -0.881 -3.174 -7.164 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 -0.848 1.095 -6.685 1.00 0.00 H new ATOM 0 HH2 TRP A 3 -1.282 -0.905 -8.087 1.00 0.00 H new ATOM 59 N VAL A 4 3.016 1.228 -1.131 1.00 0.00 N ATOM 60 CA VAL A 4 3.482 2.293 -0.185 1.00 0.00 C ATOM 61 C VAL A 4 2.744 3.616 -0.416 1.00 0.00 C ATOM 62 O VAL A 4 2.514 4.026 -1.538 1.00 0.00 O ATOM 63 CB VAL A 4 4.983 2.454 -0.459 1.00 0.00 C ATOM 64 CG1 VAL A 4 5.206 2.892 -1.909 1.00 0.00 C ATOM 65 CG2 VAL A 4 5.570 3.509 0.491 1.00 0.00 C ATOM 0 H VAL A 4 2.862 1.531 -2.093 1.00 0.00 H new ATOM 0 HA VAL A 4 3.282 2.015 0.850 1.00 0.00 H new ATOM 0 HB VAL A 4 5.479 1.498 -0.294 1.00 0.00 H new ATOM 0 HG11 VAL A 4 6.274 3.004 -2.095 1.00 0.00 H new ATOM 0 HG12 VAL A 4 4.797 2.140 -2.583 1.00 0.00 H new ATOM 0 HG13 VAL A 4 4.706 3.845 -2.082 1.00 0.00 H new ATOM 0 HG21 VAL A 4 6.636 3.622 0.295 1.00 0.00 H new ATOM 0 HG22 VAL A 4 5.068 4.463 0.330 1.00 0.00 H new ATOM 0 HG23 VAL A 4 5.423 3.191 1.523 1.00 0.00 H new ATOM 75 N LEU A 5 2.399 4.291 0.649 1.00 0.00 N ATOM 76 CA LEU A 5 1.706 5.599 0.527 1.00 0.00 C ATOM 77 C LEU A 5 2.716 6.725 0.773 1.00 0.00 C ATOM 78 O LEU A 5 3.328 6.798 1.822 1.00 0.00 O ATOM 79 CB LEU A 5 0.632 5.594 1.631 1.00 0.00 C ATOM 80 CG LEU A 5 -0.749 6.015 1.080 1.00 0.00 C ATOM 81 CD1 LEU A 5 -1.673 6.363 2.255 1.00 0.00 C ATOM 82 CD2 LEU A 5 -0.622 7.242 0.160 1.00 0.00 C ATOM 0 H LEU A 5 2.572 3.985 1.607 1.00 0.00 H new ATOM 0 HA LEU A 5 1.266 5.752 -0.458 1.00 0.00 H new ATOM 0 HB2 LEU A 5 0.562 4.598 2.068 1.00 0.00 H new ATOM 0 HB3 LEU A 5 0.928 6.273 2.431 1.00 0.00 H new ATOM 0 HG LEU A 5 -1.161 5.187 0.503 1.00 0.00 H new ATOM 0 HD11 LEU A 5 -2.650 6.661 1.874 1.00 0.00 H new ATOM 0 HD12 LEU A 5 -1.786 5.491 2.900 1.00 0.00 H new ATOM 0 HD13 LEU A 5 -1.241 7.184 2.827 1.00 0.00 H new ATOM 0 HD21 LEU A 5 -1.607 7.519 -0.215 1.00 0.00 H new ATOM 0 HD22 LEU A 5 -0.200 8.076 0.721 1.00 0.00 H new ATOM 0 HD23 LEU A 5 0.031 7.002 -0.679 1.00 0.00 H new ATOM 94 N LYS A 6 2.897 7.597 -0.185 1.00 0.00 N ATOM 95 CA LYS A 6 3.876 8.721 -0.011 1.00 0.00 C ATOM 96 C LYS A 6 3.551 9.549 1.242 1.00 0.00 C ATOM 97 O LYS A 6 4.396 10.258 1.756 1.00 0.00 O ATOM 98 CB LYS A 6 3.726 9.579 -1.267 1.00 0.00 C ATOM 99 CG LYS A 6 4.378 8.868 -2.454 1.00 0.00 C ATOM 100 CD LYS A 6 5.883 9.140 -2.449 1.00 0.00 C ATOM 101 CE LYS A 6 6.555 8.309 -3.544 1.00 0.00 C ATOM 102 NZ LYS A 6 8.004 8.312 -3.195 1.00 0.00 N ATOM 0 H LYS A 6 2.411 7.583 -1.082 1.00 0.00 H new ATOM 0 HA LYS A 6 4.893 8.350 0.118 1.00 0.00 H new ATOM 0 HB2 LYS A 6 2.671 9.759 -1.473 1.00 0.00 H new ATOM 0 HB3 LYS A 6 4.192 10.552 -1.113 1.00 0.00 H new ATOM 0 HG2 LYS A 6 4.192 7.796 -2.396 1.00 0.00 H new ATOM 0 HG3 LYS A 6 3.938 9.218 -3.388 1.00 0.00 H new ATOM 0 HD2 LYS A 6 6.072 10.201 -2.615 1.00 0.00 H new ATOM 0 HD3 LYS A 6 6.306 8.889 -1.476 1.00 0.00 H new ATOM 0 HE2 LYS A 6 6.157 7.294 -3.570 1.00 0.00 H new ATOM 0 HE3 LYS A 6 6.385 8.743 -4.529 1.00 0.00 H new ATOM 0 HZ1 LYS A 6 8.532 7.761 -3.901 1.00 0.00 H new ATOM 0 HZ2 LYS A 6 8.357 9.290 -3.185 1.00 0.00 H new ATOM 0 HZ3 LYS A 6 8.136 7.887 -2.255 1.00 0.00 H new ATOM 116 N ILE A 7 2.335 9.474 1.729 1.00 0.00 N ATOM 117 CA ILE A 7 1.959 10.266 2.941 1.00 0.00 C ATOM 118 C ILE A 7 2.849 9.892 4.137 1.00 0.00 C ATOM 119 O ILE A 7 3.572 10.725 4.654 1.00 0.00 O ATOM 120 CB ILE A 7 0.487 9.917 3.217 1.00 0.00 C ATOM 121 CG1 ILE A 7 -0.375 10.373 2.033 1.00 0.00 C ATOM 122 CG2 ILE A 7 0.010 10.631 4.489 1.00 0.00 C ATOM 123 CD1 ILE A 7 -1.829 9.932 2.241 1.00 0.00 C ATOM 0 H ILE A 7 1.588 8.899 1.339 1.00 0.00 H new ATOM 0 HA ILE A 7 2.095 11.336 2.783 1.00 0.00 H new ATOM 0 HB ILE A 7 0.395 8.839 3.350 1.00 0.00 H new ATOM 0 HG12 ILE A 7 -0.326 11.457 1.933 1.00 0.00 H new ATOM 0 HG13 ILE A 7 0.013 9.950 1.106 1.00 0.00 H new ATOM 0 HG21 ILE A 7 -1.033 10.379 4.678 1.00 0.00 H new ATOM 0 HG22 ILE A 7 0.619 10.313 5.335 1.00 0.00 H new ATOM 0 HG23 ILE A 7 0.105 11.709 4.359 1.00 0.00 H new ATOM 0 HD11 ILE A 7 -2.433 10.260 1.395 1.00 0.00 H new ATOM 0 HD12 ILE A 7 -1.872 8.846 2.318 1.00 0.00 H new ATOM 0 HD13 ILE A 7 -2.216 10.376 3.158 1.00 0.00 H new ATOM 135 N THR A 8 2.793 8.661 4.594 1.00 0.00 N ATOM 136 CA THR A 8 3.630 8.267 5.773 1.00 0.00 C ATOM 137 C THR A 8 4.131 6.820 5.664 1.00 0.00 C ATOM 138 O THR A 8 4.105 6.079 6.629 1.00 0.00 O ATOM 139 CB THR A 8 2.704 8.422 6.985 1.00 0.00 C ATOM 140 OG1 THR A 8 3.406 8.050 8.164 1.00 0.00 O ATOM 141 CG2 THR A 8 1.471 7.525 6.823 1.00 0.00 C ATOM 0 H THR A 8 2.210 7.920 4.206 1.00 0.00 H new ATOM 0 HA THR A 8 4.524 8.886 5.845 1.00 0.00 H new ATOM 0 HB THR A 8 2.382 9.461 7.058 1.00 0.00 H new ATOM 0 HG1 THR A 8 3.718 7.125 8.081 1.00 0.00 H new ATOM 0 HG21 THR A 8 0.819 7.642 7.689 1.00 0.00 H new ATOM 0 HG22 THR A 8 0.930 7.810 5.921 1.00 0.00 H new ATOM 0 HG23 THR A 8 1.786 6.484 6.744 1.00 0.00 H new ATOM 149 N GLY A 9 4.604 6.416 4.510 1.00 0.00 N ATOM 150 CA GLY A 9 5.125 5.024 4.355 1.00 0.00 C ATOM 151 C GLY A 9 4.042 3.992 4.695 1.00 0.00 C ATOM 152 O GLY A 9 4.342 2.847 4.968 1.00 0.00 O ATOM 0 H GLY A 9 4.651 6.991 3.669 1.00 0.00 H new ATOM 0 HA2 GLY A 9 5.469 4.872 3.332 1.00 0.00 H new ATOM 0 HA3 GLY A 9 5.987 4.880 5.006 1.00 0.00 H new ATOM 156 N TYR A 10 2.789 4.378 4.662 1.00 0.00 N ATOM 157 CA TYR A 10 1.693 3.401 4.964 1.00 0.00 C ATOM 158 C TYR A 10 1.710 2.310 3.880 1.00 0.00 C ATOM 159 O TYR A 10 1.810 2.609 2.707 1.00 0.00 O ATOM 160 CB TYR A 10 0.409 4.243 4.924 1.00 0.00 C ATOM 161 CG TYR A 10 -0.818 3.371 5.041 1.00 0.00 C ATOM 162 CD1 TYR A 10 -0.981 2.515 6.136 1.00 0.00 C ATOM 163 CD2 TYR A 10 -1.799 3.431 4.050 1.00 0.00 C ATOM 164 CE1 TYR A 10 -2.131 1.718 6.233 1.00 0.00 C ATOM 165 CE2 TYR A 10 -2.945 2.641 4.143 1.00 0.00 C ATOM 166 CZ TYR A 10 -3.113 1.781 5.235 1.00 0.00 C ATOM 167 OH TYR A 10 -4.245 0.998 5.330 1.00 0.00 O ATOM 0 H TYR A 10 2.478 5.324 4.440 1.00 0.00 H new ATOM 0 HA TYR A 10 1.790 2.895 5.925 1.00 0.00 H new ATOM 0 HB2 TYR A 10 0.421 4.969 5.737 1.00 0.00 H new ATOM 0 HB3 TYR A 10 0.370 4.808 3.993 1.00 0.00 H new ATOM 0 HD1 TYR A 10 -0.223 2.468 6.904 1.00 0.00 H new ATOM 0 HD2 TYR A 10 -1.670 4.093 3.206 1.00 0.00 H new ATOM 0 HE1 TYR A 10 -2.260 1.056 7.076 1.00 0.00 H new ATOM 0 HE2 TYR A 10 -3.701 2.693 3.374 1.00 0.00 H new ATOM 0 HH TYR A 10 -4.586 0.806 4.432 1.00 0.00 H new ATOM 177 N ILE A 11 1.659 1.054 4.262 1.00 0.00 N ATOM 178 CA ILE A 11 1.722 -0.044 3.241 1.00 0.00 C ATOM 179 C ILE A 11 0.471 -0.922 3.258 1.00 0.00 C ATOM 180 O ILE A 11 -0.310 -0.924 4.190 1.00 0.00 O ATOM 181 CB ILE A 11 2.961 -0.875 3.640 1.00 0.00 C ATOM 182 CG1 ILE A 11 4.219 -0.031 3.378 1.00 0.00 C ATOM 183 CG2 ILE A 11 3.036 -2.200 2.846 1.00 0.00 C ATOM 184 CD1 ILE A 11 5.479 -0.851 3.667 1.00 0.00 C ATOM 0 H ILE A 11 1.577 0.743 5.230 1.00 0.00 H new ATOM 0 HA ILE A 11 1.784 0.361 2.231 1.00 0.00 H new ATOM 0 HB ILE A 11 2.889 -1.133 4.696 1.00 0.00 H new ATOM 0 HG12 ILE A 11 4.228 0.309 2.342 1.00 0.00 H new ATOM 0 HG13 ILE A 11 4.205 0.860 4.006 1.00 0.00 H new ATOM 0 HG21 ILE A 11 3.920 -2.759 3.153 1.00 0.00 H new ATOM 0 HG22 ILE A 11 2.144 -2.794 3.045 1.00 0.00 H new ATOM 0 HG23 ILE A 11 3.096 -1.982 1.780 1.00 0.00 H new ATOM 0 HD11 ILE A 11 6.362 -0.241 3.477 1.00 0.00 H new ATOM 0 HD12 ILE A 11 5.475 -1.169 4.710 1.00 0.00 H new ATOM 0 HD13 ILE A 11 5.498 -1.728 3.020 1.00 0.00 H new ATOM 196 N TYR A 12 0.335 -1.716 2.231 1.00 0.00 N ATOM 197 CA TYR A 12 -0.793 -2.675 2.143 1.00 0.00 C ATOM 198 C TYR A 12 -0.201 -4.061 1.873 1.00 0.00 C ATOM 199 O TYR A 12 0.289 -4.327 0.790 1.00 0.00 O ATOM 200 CB TYR A 12 -1.679 -2.219 0.963 1.00 0.00 C ATOM 201 CG TYR A 12 -2.668 -3.324 0.610 1.00 0.00 C ATOM 202 CD1 TYR A 12 -3.511 -3.848 1.601 1.00 0.00 C ATOM 203 CD2 TYR A 12 -2.717 -3.844 -0.696 1.00 0.00 C ATOM 204 CE1 TYR A 12 -4.402 -4.885 1.291 1.00 0.00 C ATOM 205 CE2 TYR A 12 -3.616 -4.882 -1.003 1.00 0.00 C ATOM 206 CZ TYR A 12 -4.454 -5.398 -0.008 1.00 0.00 C ATOM 207 OH TYR A 12 -5.330 -6.420 -0.306 1.00 0.00 O ATOM 0 H TYR A 12 0.973 -1.737 1.436 1.00 0.00 H new ATOM 0 HA TYR A 12 -1.387 -2.713 3.056 1.00 0.00 H new ATOM 0 HB2 TYR A 12 -2.215 -1.308 1.229 1.00 0.00 H new ATOM 0 HB3 TYR A 12 -1.058 -1.983 0.099 1.00 0.00 H new ATOM 0 HD1 TYR A 12 -3.474 -3.452 2.605 1.00 0.00 H new ATOM 0 HD2 TYR A 12 -2.066 -3.448 -1.461 1.00 0.00 H new ATOM 0 HE1 TYR A 12 -5.049 -5.288 2.057 1.00 0.00 H new ATOM 0 HE2 TYR A 12 -3.659 -5.280 -2.006 1.00 0.00 H new ATOM 0 HH TYR A 12 -5.404 -6.514 -1.279 1.00 0.00 H new ATOM 217 N ASP A 13 -0.247 -4.936 2.835 1.00 0.00 N ATOM 218 CA ASP A 13 0.308 -6.301 2.616 1.00 0.00 C ATOM 219 C ASP A 13 -0.708 -7.121 1.820 1.00 0.00 C ATOM 220 O ASP A 13 -1.381 -7.986 2.346 1.00 0.00 O ATOM 221 CB ASP A 13 0.518 -6.889 4.019 1.00 0.00 C ATOM 222 CG ASP A 13 -0.807 -6.923 4.800 1.00 0.00 C ATOM 223 OD1 ASP A 13 -1.793 -6.403 4.300 1.00 0.00 O ATOM 224 OD2 ASP A 13 -0.810 -7.473 5.888 1.00 0.00 O ATOM 0 H ASP A 13 -0.643 -4.768 3.760 1.00 0.00 H new ATOM 0 HA ASP A 13 1.243 -6.298 2.055 1.00 0.00 H new ATOM 0 HB2 ASP A 13 0.924 -7.897 3.939 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.251 -6.292 4.562 1.00 0.00 H new ATOM 229 N GLU A 14 -0.826 -6.834 0.542 1.00 0.00 N ATOM 230 CA GLU A 14 -1.804 -7.571 -0.322 1.00 0.00 C ATOM 231 C GLU A 14 -1.643 -9.088 -0.156 1.00 0.00 C ATOM 232 O GLU A 14 -2.576 -9.841 -0.355 1.00 0.00 O ATOM 233 CB GLU A 14 -1.477 -7.139 -1.760 1.00 0.00 C ATOM 234 CG GLU A 14 -2.438 -7.814 -2.740 1.00 0.00 C ATOM 235 CD GLU A 14 -1.645 -8.555 -3.821 1.00 0.00 C ATOM 236 OE1 GLU A 14 -1.160 -7.897 -4.727 1.00 0.00 O ATOM 237 OE2 GLU A 14 -1.533 -9.766 -3.722 1.00 0.00 O ATOM 0 H GLU A 14 -0.284 -6.117 0.060 1.00 0.00 H new ATOM 0 HA GLU A 14 -2.836 -7.342 -0.055 1.00 0.00 H new ATOM 0 HB2 GLU A 14 -1.555 -6.055 -1.850 1.00 0.00 H new ATOM 0 HB3 GLU A 14 -0.449 -7.406 -2.004 1.00 0.00 H new ATOM 0 HG2 GLU A 14 -3.083 -8.512 -2.207 1.00 0.00 H new ATOM 0 HG3 GLU A 14 -3.086 -7.068 -3.199 1.00 0.00 H new ATOM 244 N ASP A 15 -0.471 -9.533 0.222 1.00 0.00 N ATOM 245 CA ASP A 15 -0.255 -10.999 0.421 1.00 0.00 C ATOM 246 C ASP A 15 -1.038 -11.474 1.651 1.00 0.00 C ATOM 247 O ASP A 15 -1.397 -12.632 1.758 1.00 0.00 O ATOM 248 CB ASP A 15 1.250 -11.159 0.646 1.00 0.00 C ATOM 249 CG ASP A 15 1.699 -12.531 0.136 1.00 0.00 C ATOM 250 OD1 ASP A 15 1.998 -12.634 -1.042 1.00 0.00 O ATOM 251 OD2 ASP A 15 1.735 -13.454 0.933 1.00 0.00 O ATOM 0 H ASP A 15 0.344 -8.946 0.401 1.00 0.00 H new ATOM 0 HA ASP A 15 -0.597 -11.589 -0.429 1.00 0.00 H new ATOM 0 HB2 ASP A 15 1.792 -10.370 0.125 1.00 0.00 H new ATOM 0 HB3 ASP A 15 1.483 -11.059 1.706 1.00 0.00 H new ATOM 256 N ALA A 16 -1.306 -10.585 2.579 1.00 0.00 N ATOM 257 CA ALA A 16 -2.068 -10.975 3.803 1.00 0.00 C ATOM 258 C ALA A 16 -3.501 -10.438 3.729 1.00 0.00 C ATOM 259 O ALA A 16 -4.455 -11.181 3.858 1.00 0.00 O ATOM 260 CB ALA A 16 -1.310 -10.327 4.963 1.00 0.00 C ATOM 0 H ALA A 16 -1.028 -9.604 2.539 1.00 0.00 H new ATOM 0 HA ALA A 16 -2.142 -12.056 3.917 1.00 0.00 H new ATOM 0 HB1 ALA A 16 -1.808 -10.567 5.902 1.00 0.00 H new ATOM 0 HB2 ALA A 16 -0.288 -10.706 4.987 1.00 0.00 H new ATOM 0 HB3 ALA A 16 -1.293 -9.246 4.827 1.00 0.00 H new ATOM 266 N GLY A 17 -3.658 -9.153 3.521 1.00 0.00 N ATOM 267 CA GLY A 17 -5.030 -8.564 3.434 1.00 0.00 C ATOM 268 C GLY A 17 -5.285 -7.665 4.647 1.00 0.00 C ATOM 269 O GLY A 17 -6.107 -7.972 5.488 1.00 0.00 O ATOM 0 H GLY A 17 -2.894 -8.487 3.408 1.00 0.00 H new ATOM 0 HA2 GLY A 17 -5.131 -7.987 2.515 1.00 0.00 H new ATOM 0 HA3 GLY A 17 -5.775 -9.358 3.395 1.00 0.00 H new ATOM 273 N ASP A 18 -4.575 -6.556 4.709 1.00 0.00 N ATOM 274 CA ASP A 18 -4.685 -5.541 5.821 1.00 0.00 C ATOM 275 C ASP A 18 -5.277 -6.107 7.120 1.00 0.00 C ATOM 276 O ASP A 18 -6.448 -5.936 7.386 1.00 0.00 O ATOM 277 CB ASP A 18 -5.571 -4.427 5.278 1.00 0.00 C ATOM 278 CG ASP A 18 -5.120 -3.098 5.887 1.00 0.00 C ATOM 279 OD1 ASP A 18 -4.962 -3.046 7.095 1.00 0.00 O ATOM 280 OD2 ASP A 18 -4.937 -2.156 5.133 1.00 0.00 O ATOM 0 H ASP A 18 -3.890 -6.301 3.998 1.00 0.00 H new ATOM 0 HA ASP A 18 -3.688 -5.196 6.096 1.00 0.00 H new ATOM 0 HB2 ASP A 18 -5.503 -4.387 4.191 1.00 0.00 H new ATOM 0 HB3 ASP A 18 -6.615 -4.621 5.525 1.00 0.00 H new ATOM 285 N PRO A 19 -4.444 -6.745 7.897 1.00 0.00 N ATOM 286 CA PRO A 19 -4.908 -7.312 9.185 1.00 0.00 C ATOM 287 C PRO A 19 -5.326 -6.180 10.136 1.00 0.00 C ATOM 288 O PRO A 19 -6.088 -6.390 11.061 1.00 0.00 O ATOM 289 CB PRO A 19 -3.689 -8.079 9.700 1.00 0.00 C ATOM 290 CG PRO A 19 -2.521 -7.439 9.022 1.00 0.00 C ATOM 291 CD PRO A 19 -3.013 -6.996 7.669 1.00 0.00 C ATOM 0 HA PRO A 19 -5.782 -7.957 9.095 1.00 0.00 H new ATOM 0 HB2 PRO A 19 -3.605 -8.007 10.784 1.00 0.00 H new ATOM 0 HB3 PRO A 19 -3.756 -9.139 9.455 1.00 0.00 H new ATOM 0 HG2 PRO A 19 -2.152 -6.591 9.599 1.00 0.00 H new ATOM 0 HG3 PRO A 19 -1.694 -8.142 8.925 1.00 0.00 H new ATOM 0 HD2 PRO A 19 -2.497 -6.099 7.327 1.00 0.00 H new ATOM 0 HD3 PRO A 19 -2.855 -7.764 6.912 1.00 0.00 H new ATOM 299 N ASP A 20 -4.843 -4.981 9.905 1.00 0.00 N ATOM 300 CA ASP A 20 -5.220 -3.831 10.781 1.00 0.00 C ATOM 301 C ASP A 20 -6.599 -3.282 10.385 1.00 0.00 C ATOM 302 O ASP A 20 -7.432 -3.016 11.231 1.00 0.00 O ATOM 303 CB ASP A 20 -4.138 -2.777 10.545 1.00 0.00 C ATOM 304 CG ASP A 20 -4.008 -1.892 11.787 1.00 0.00 C ATOM 305 OD1 ASP A 20 -3.816 -2.437 12.861 1.00 0.00 O ATOM 306 OD2 ASP A 20 -4.102 -0.684 11.640 1.00 0.00 O ATOM 0 H ASP A 20 -4.203 -4.752 9.145 1.00 0.00 H new ATOM 0 HA ASP A 20 -5.286 -4.122 11.829 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -3.185 -3.261 10.329 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -4.391 -2.169 9.677 1.00 0.00 H new ATOM 311 N ASN A 21 -6.841 -3.108 9.106 1.00 0.00 N ATOM 312 CA ASN A 21 -8.165 -2.569 8.654 1.00 0.00 C ATOM 313 C ASN A 21 -9.161 -3.715 8.461 1.00 0.00 C ATOM 314 O ASN A 21 -10.341 -3.574 8.722 1.00 0.00 O ATOM 315 CB ASN A 21 -7.883 -1.860 7.319 1.00 0.00 C ATOM 316 CG ASN A 21 -8.480 -0.451 7.347 1.00 0.00 C ATOM 317 OD1 ASN A 21 -9.195 -0.064 6.443 1.00 0.00 O ATOM 318 ND2 ASN A 21 -8.215 0.338 8.352 1.00 0.00 N ATOM 0 H ASN A 21 -6.180 -3.315 8.357 1.00 0.00 H new ATOM 0 HA ASN A 21 -8.603 -1.888 9.383 1.00 0.00 H new ATOM 0 HB2 ASN A 21 -6.808 -1.807 7.144 1.00 0.00 H new ATOM 0 HB3 ASN A 21 -8.312 -2.431 6.495 1.00 0.00 H new ATOM 0 HD21 ASN A 21 -8.608 1.279 8.379 1.00 0.00 H new ATOM 0 HD22 ASN A 21 -7.615 0.014 9.111 1.00 0.00 H new ATOM 325 N GLY A 22 -8.688 -4.847 8.009 1.00 0.00 N ATOM 326 CA GLY A 22 -9.594 -6.014 7.798 1.00 0.00 C ATOM 327 C GLY A 22 -9.856 -6.201 6.302 1.00 0.00 C ATOM 328 O GLY A 22 -10.991 -6.287 5.873 1.00 0.00 O ATOM 0 H GLY A 22 -7.709 -5.014 7.776 1.00 0.00 H new ATOM 0 HA2 GLY A 22 -9.144 -6.916 8.213 1.00 0.00 H new ATOM 0 HA3 GLY A 22 -10.535 -5.856 8.325 1.00 0.00 H new ATOM 332 N ILE A 23 -8.816 -6.267 5.506 1.00 0.00 N ATOM 333 CA ILE A 23 -9.012 -6.454 4.037 1.00 0.00 C ATOM 334 C ILE A 23 -9.044 -7.950 3.703 1.00 0.00 C ATOM 335 O ILE A 23 -8.525 -8.774 4.432 1.00 0.00 O ATOM 336 CB ILE A 23 -7.826 -5.717 3.369 1.00 0.00 C ATOM 337 CG1 ILE A 23 -8.056 -4.200 3.489 1.00 0.00 C ATOM 338 CG2 ILE A 23 -7.728 -6.084 1.881 1.00 0.00 C ATOM 339 CD1 ILE A 23 -9.353 -3.796 2.765 1.00 0.00 C ATOM 0 H ILE A 23 -7.845 -6.200 5.810 1.00 0.00 H new ATOM 0 HA ILE A 23 -9.958 -6.050 3.677 1.00 0.00 H new ATOM 0 HB ILE A 23 -6.902 -6.010 3.867 1.00 0.00 H new ATOM 0 HG12 ILE A 23 -8.115 -3.917 4.540 1.00 0.00 H new ATOM 0 HG13 ILE A 23 -7.210 -3.662 3.061 1.00 0.00 H new ATOM 0 HG21 ILE A 23 -6.888 -5.555 1.430 1.00 0.00 H new ATOM 0 HG22 ILE A 23 -7.576 -7.159 1.781 1.00 0.00 H new ATOM 0 HG23 ILE A 23 -8.650 -5.799 1.374 1.00 0.00 H new ATOM 0 HD11 ILE A 23 -9.502 -2.720 2.859 1.00 0.00 H new ATOM 0 HD12 ILE A 23 -9.279 -4.062 1.710 1.00 0.00 H new ATOM 0 HD13 ILE A 23 -10.198 -4.320 3.213 1.00 0.00 H new ATOM 351 N SER A 24 -9.674 -8.298 2.608 1.00 0.00 N ATOM 352 CA SER A 24 -9.784 -9.738 2.197 1.00 0.00 C ATOM 353 C SER A 24 -8.422 -10.453 2.280 1.00 0.00 C ATOM 354 O SER A 24 -7.402 -9.849 2.020 1.00 0.00 O ATOM 355 CB SER A 24 -10.270 -9.692 0.749 1.00 0.00 C ATOM 356 OG SER A 24 -11.690 -9.625 0.732 1.00 0.00 O ATOM 0 H SER A 24 -10.123 -7.639 1.972 1.00 0.00 H new ATOM 0 HA SER A 24 -10.458 -10.292 2.851 1.00 0.00 H new ATOM 0 HB2 SER A 24 -9.847 -8.826 0.239 1.00 0.00 H new ATOM 0 HB3 SER A 24 -9.930 -10.577 0.211 1.00 0.00 H new ATOM 0 HG SER A 24 -12.005 -9.594 -0.195 1.00 0.00 H new ATOM 362 N PRO A 25 -8.445 -11.720 2.641 1.00 0.00 N ATOM 363 CA PRO A 25 -7.181 -12.492 2.755 1.00 0.00 C ATOM 364 C PRO A 25 -6.558 -12.698 1.374 1.00 0.00 C ATOM 365 O PRO A 25 -7.032 -13.493 0.583 1.00 0.00 O ATOM 366 CB PRO A 25 -7.620 -13.821 3.368 1.00 0.00 C ATOM 367 CG PRO A 25 -9.061 -13.949 3.005 1.00 0.00 C ATOM 368 CD PRO A 25 -9.617 -12.551 2.966 1.00 0.00 C ATOM 0 HA PRO A 25 -6.423 -11.989 3.355 1.00 0.00 H new ATOM 0 HB2 PRO A 25 -7.037 -14.652 2.971 1.00 0.00 H new ATOM 0 HB3 PRO A 25 -7.483 -13.823 4.449 1.00 0.00 H new ATOM 0 HG2 PRO A 25 -9.176 -14.439 2.038 1.00 0.00 H new ATOM 0 HG3 PRO A 25 -9.593 -14.558 3.736 1.00 0.00 H new ATOM 0 HD2 PRO A 25 -10.400 -12.452 2.214 1.00 0.00 H new ATOM 0 HD3 PRO A 25 -10.056 -12.268 3.922 1.00 0.00 H new ATOM 376 N GLY A 26 -5.506 -11.979 1.078 1.00 0.00 N ATOM 377 CA GLY A 26 -4.850 -12.118 -0.252 1.00 0.00 C ATOM 378 C GLY A 26 -5.730 -11.455 -1.309 1.00 0.00 C ATOM 379 O GLY A 26 -6.522 -12.103 -1.968 1.00 0.00 O ATOM 0 H GLY A 26 -5.073 -11.300 1.704 1.00 0.00 H new ATOM 0 HA2 GLY A 26 -3.864 -11.653 -0.237 1.00 0.00 H new ATOM 0 HA3 GLY A 26 -4.702 -13.171 -0.491 1.00 0.00 H new ATOM 383 N THR A 27 -5.606 -10.163 -1.461 1.00 0.00 N ATOM 384 CA THR A 27 -6.441 -9.436 -2.460 1.00 0.00 C ATOM 385 C THR A 27 -5.600 -8.367 -3.169 1.00 0.00 C ATOM 386 O THR A 27 -5.137 -7.428 -2.555 1.00 0.00 O ATOM 387 CB THR A 27 -7.571 -8.813 -1.612 1.00 0.00 C ATOM 388 OG1 THR A 27 -8.568 -9.798 -1.384 1.00 0.00 O ATOM 389 CG2 THR A 27 -8.212 -7.604 -2.317 1.00 0.00 C ATOM 0 H THR A 27 -4.959 -9.578 -0.933 1.00 0.00 H new ATOM 0 HA THR A 27 -6.834 -10.076 -3.250 1.00 0.00 H new ATOM 0 HB THR A 27 -7.142 -8.467 -0.672 1.00 0.00 H new ATOM 0 HG1 THR A 27 -9.376 -9.569 -1.889 1.00 0.00 H new ATOM 0 HG21 THR A 27 -9.002 -7.193 -1.689 1.00 0.00 H new ATOM 0 HG22 THR A 27 -7.454 -6.841 -2.492 1.00 0.00 H new ATOM 0 HG23 THR A 27 -8.634 -7.921 -3.271 1.00 0.00 H new ATOM 397 N LYS A 28 -5.424 -8.494 -4.462 1.00 0.00 N ATOM 398 CA LYS A 28 -4.635 -7.477 -5.228 1.00 0.00 C ATOM 399 C LYS A 28 -5.165 -6.065 -4.932 1.00 0.00 C ATOM 400 O LYS A 28 -6.346 -5.815 -5.051 1.00 0.00 O ATOM 401 CB LYS A 28 -4.850 -7.831 -6.709 1.00 0.00 C ATOM 402 CG LYS A 28 -3.498 -7.929 -7.421 1.00 0.00 C ATOM 403 CD LYS A 28 -2.851 -9.277 -7.097 1.00 0.00 C ATOM 404 CE LYS A 28 -1.970 -9.720 -8.266 1.00 0.00 C ATOM 405 NZ LYS A 28 -1.925 -11.205 -8.171 1.00 0.00 N ATOM 0 H LYS A 28 -5.794 -9.261 -5.023 1.00 0.00 H new ATOM 0 HA LYS A 28 -3.579 -7.487 -4.958 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -5.384 -8.777 -6.792 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -5.469 -7.072 -7.188 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -3.633 -7.827 -8.498 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -2.847 -7.115 -7.103 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -2.253 -9.196 -6.189 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -3.621 -10.024 -6.906 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -2.388 -9.398 -9.220 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -0.971 -9.289 -8.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -1.338 -11.584 -8.941 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -1.517 -11.482 -7.256 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -2.889 -11.587 -8.250 1.00 0.00 H new ATOM 419 N PHE A 29 -4.305 -5.150 -4.526 1.00 0.00 N ATOM 420 CA PHE A 29 -4.759 -3.746 -4.202 1.00 0.00 C ATOM 421 C PHE A 29 -5.775 -3.210 -5.233 1.00 0.00 C ATOM 422 O PHE A 29 -6.616 -2.391 -4.911 1.00 0.00 O ATOM 423 CB PHE A 29 -3.478 -2.902 -4.236 1.00 0.00 C ATOM 424 CG PHE A 29 -3.792 -1.469 -3.854 1.00 0.00 C ATOM 425 CD1 PHE A 29 -4.412 -0.613 -4.777 1.00 0.00 C ATOM 426 CD2 PHE A 29 -3.466 -0.998 -2.577 1.00 0.00 C ATOM 427 CE1 PHE A 29 -4.706 0.709 -4.422 1.00 0.00 C ATOM 428 CE2 PHE A 29 -3.759 0.325 -2.223 1.00 0.00 C ATOM 429 CZ PHE A 29 -4.380 1.177 -3.145 1.00 0.00 C ATOM 0 H PHE A 29 -3.306 -5.314 -4.404 1.00 0.00 H new ATOM 0 HA PHE A 29 -5.267 -3.712 -3.238 1.00 0.00 H new ATOM 0 HB2 PHE A 29 -2.741 -3.317 -3.549 1.00 0.00 H new ATOM 0 HB3 PHE A 29 -3.038 -2.933 -5.233 1.00 0.00 H new ATOM 0 HD1 PHE A 29 -4.663 -0.975 -5.763 1.00 0.00 H new ATOM 0 HD2 PHE A 29 -2.989 -1.655 -1.865 1.00 0.00 H new ATOM 0 HE1 PHE A 29 -5.184 1.366 -5.133 1.00 0.00 H new ATOM 0 HE2 PHE A 29 -3.506 0.689 -1.238 1.00 0.00 H new ATOM 0 HZ PHE A 29 -4.607 2.196 -2.870 1.00 0.00 H new ATOM 439 N GLU A 30 -5.697 -3.658 -6.460 1.00 0.00 N ATOM 440 CA GLU A 30 -6.655 -3.167 -7.504 1.00 0.00 C ATOM 441 C GLU A 30 -8.078 -3.681 -7.229 1.00 0.00 C ATOM 442 O GLU A 30 -9.042 -3.147 -7.746 1.00 0.00 O ATOM 443 CB GLU A 30 -6.130 -3.719 -8.836 1.00 0.00 C ATOM 444 CG GLU A 30 -6.041 -5.247 -8.775 1.00 0.00 C ATOM 445 CD GLU A 30 -6.232 -5.825 -10.177 1.00 0.00 C ATOM 446 OE1 GLU A 30 -7.369 -5.948 -10.598 1.00 0.00 O ATOM 447 OE2 GLU A 30 -5.234 -6.135 -10.808 1.00 0.00 O ATOM 0 H GLU A 30 -5.014 -4.341 -6.787 1.00 0.00 H new ATOM 0 HA GLU A 30 -6.714 -2.079 -7.511 1.00 0.00 H new ATOM 0 HB2 GLU A 30 -6.791 -3.418 -9.649 1.00 0.00 H new ATOM 0 HB3 GLU A 30 -5.148 -3.298 -9.051 1.00 0.00 H new ATOM 0 HG2 GLU A 30 -5.074 -5.550 -8.374 1.00 0.00 H new ATOM 0 HG3 GLU A 30 -6.803 -5.640 -8.101 1.00 0.00 H new ATOM 454 N GLU A 31 -8.216 -4.709 -6.428 1.00 0.00 N ATOM 455 CA GLU A 31 -9.576 -5.255 -6.126 1.00 0.00 C ATOM 456 C GLU A 31 -10.206 -4.514 -4.942 1.00 0.00 C ATOM 457 O GLU A 31 -11.410 -4.367 -4.865 1.00 0.00 O ATOM 458 CB GLU A 31 -9.341 -6.723 -5.773 1.00 0.00 C ATOM 459 CG GLU A 31 -8.938 -7.494 -7.032 1.00 0.00 C ATOM 460 CD GLU A 31 -10.191 -8.040 -7.718 1.00 0.00 C ATOM 461 OE1 GLU A 31 -10.683 -9.066 -7.277 1.00 0.00 O ATOM 462 OE2 GLU A 31 -10.637 -7.425 -8.671 1.00 0.00 O ATOM 0 H GLU A 31 -7.445 -5.194 -5.970 1.00 0.00 H new ATOM 0 HA GLU A 31 -10.259 -5.137 -6.967 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -8.559 -6.806 -5.018 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -10.246 -7.154 -5.344 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -8.393 -6.840 -7.713 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -8.267 -8.313 -6.771 1.00 0.00 H new ATOM 469 N LEU A 32 -9.399 -4.058 -4.012 1.00 0.00 N ATOM 470 CA LEU A 32 -9.930 -3.330 -2.813 1.00 0.00 C ATOM 471 C LEU A 32 -10.958 -2.251 -3.210 1.00 0.00 C ATOM 472 O LEU A 32 -10.877 -1.695 -4.287 1.00 0.00 O ATOM 473 CB LEU A 32 -8.700 -2.682 -2.173 1.00 0.00 C ATOM 474 CG LEU A 32 -8.188 -3.573 -1.044 1.00 0.00 C ATOM 475 CD1 LEU A 32 -7.088 -4.502 -1.564 1.00 0.00 C ATOM 476 CD2 LEU A 32 -7.629 -2.699 0.082 1.00 0.00 C ATOM 0 H LEU A 32 -8.384 -4.160 -4.033 1.00 0.00 H new ATOM 0 HA LEU A 32 -10.451 -4.006 -2.135 1.00 0.00 H new ATOM 0 HB2 LEU A 32 -7.920 -2.539 -2.921 1.00 0.00 H new ATOM 0 HB3 LEU A 32 -8.955 -1.696 -1.786 1.00 0.00 H new ATOM 0 HG LEU A 32 -9.013 -4.177 -0.665 1.00 0.00 H new ATOM 0 HD11 LEU A 32 -6.730 -5.133 -0.751 1.00 0.00 H new ATOM 0 HD12 LEU A 32 -7.488 -5.129 -2.361 1.00 0.00 H new ATOM 0 HD13 LEU A 32 -6.262 -3.906 -1.952 1.00 0.00 H new ATOM 0 HD21 LEU A 32 -7.263 -3.335 0.888 1.00 0.00 H new ATOM 0 HD22 LEU A 32 -6.809 -2.092 -0.302 1.00 0.00 H new ATOM 0 HD23 LEU A 32 -8.416 -2.048 0.462 1.00 0.00 H new ATOM 488 N PRO A 33 -11.902 -1.995 -2.327 1.00 0.00 N ATOM 489 CA PRO A 33 -12.945 -0.987 -2.612 1.00 0.00 C ATOM 490 C PRO A 33 -12.453 0.414 -2.237 1.00 0.00 C ATOM 491 O PRO A 33 -11.333 0.590 -1.795 1.00 0.00 O ATOM 492 CB PRO A 33 -14.098 -1.407 -1.707 1.00 0.00 C ATOM 493 CG PRO A 33 -13.472 -2.164 -0.572 1.00 0.00 C ATOM 494 CD PRO A 33 -12.092 -2.607 -1.002 1.00 0.00 C ATOM 0 HA PRO A 33 -13.221 -0.944 -3.665 1.00 0.00 H new ATOM 0 HB2 PRO A 33 -14.646 -0.538 -1.342 1.00 0.00 H new ATOM 0 HB3 PRO A 33 -14.811 -2.030 -2.246 1.00 0.00 H new ATOM 0 HG2 PRO A 33 -13.409 -1.535 0.316 1.00 0.00 H new ATOM 0 HG3 PRO A 33 -14.083 -3.027 -0.308 1.00 0.00 H new ATOM 0 HD2 PRO A 33 -11.331 -2.272 -0.298 1.00 0.00 H new ATOM 0 HD3 PRO A 33 -12.022 -3.694 -1.053 1.00 0.00 H new ATOM 502 N ASP A 34 -13.289 1.407 -2.404 1.00 0.00 N ATOM 503 CA ASP A 34 -12.882 2.802 -2.051 1.00 0.00 C ATOM 504 C ASP A 34 -12.937 3.015 -0.534 1.00 0.00 C ATOM 505 O ASP A 34 -12.385 3.970 -0.020 1.00 0.00 O ATOM 506 CB ASP A 34 -13.883 3.716 -2.768 1.00 0.00 C ATOM 507 CG ASP A 34 -15.308 3.402 -2.301 1.00 0.00 C ATOM 508 OD1 ASP A 34 -15.865 2.426 -2.776 1.00 0.00 O ATOM 509 OD2 ASP A 34 -15.817 4.145 -1.476 1.00 0.00 O ATOM 0 H ASP A 34 -14.236 1.313 -2.770 1.00 0.00 H new ATOM 0 HA ASP A 34 -11.857 3.013 -2.356 1.00 0.00 H new ATOM 0 HB2 ASP A 34 -13.646 4.760 -2.563 1.00 0.00 H new ATOM 0 HB3 ASP A 34 -13.806 3.578 -3.846 1.00 0.00 H new ATOM 514 N ASP A 35 -13.580 2.128 0.188 1.00 0.00 N ATOM 515 CA ASP A 35 -13.646 2.279 1.673 1.00 0.00 C ATOM 516 C ASP A 35 -12.244 2.130 2.286 1.00 0.00 C ATOM 517 O ASP A 35 -12.036 2.444 3.443 1.00 0.00 O ATOM 518 CB ASP A 35 -14.563 1.152 2.153 1.00 0.00 C ATOM 519 CG ASP A 35 -15.250 1.573 3.454 1.00 0.00 C ATOM 520 OD1 ASP A 35 -14.549 1.792 4.427 1.00 0.00 O ATOM 521 OD2 ASP A 35 -16.467 1.668 3.455 1.00 0.00 O ATOM 0 H ASP A 35 -14.060 1.310 -0.187 1.00 0.00 H new ATOM 0 HA ASP A 35 -14.020 3.259 1.968 1.00 0.00 H new ATOM 0 HB2 ASP A 35 -15.309 0.927 1.391 1.00 0.00 H new ATOM 0 HB3 ASP A 35 -13.985 0.241 2.312 1.00 0.00 H new ATOM 526 N TRP A 36 -11.281 1.655 1.523 1.00 0.00 N ATOM 527 CA TRP A 36 -9.901 1.494 2.071 1.00 0.00 C ATOM 528 C TRP A 36 -9.046 2.708 1.706 1.00 0.00 C ATOM 529 O TRP A 36 -8.486 2.779 0.629 1.00 0.00 O ATOM 530 CB TRP A 36 -9.351 0.233 1.401 1.00 0.00 C ATOM 531 CG TRP A 36 -8.120 -0.213 2.121 1.00 0.00 C ATOM 532 CD1 TRP A 36 -8.100 -1.069 3.168 1.00 0.00 C ATOM 533 CD2 TRP A 36 -6.733 0.158 1.872 1.00 0.00 C ATOM 534 NE1 TRP A 36 -6.795 -1.244 3.576 1.00 0.00 N ATOM 535 CE2 TRP A 36 -5.914 -0.510 2.810 1.00 0.00 C ATOM 536 CE3 TRP A 36 -6.111 1.001 0.932 1.00 0.00 C ATOM 537 CZ2 TRP A 36 -4.528 -0.349 2.820 1.00 0.00 C ATOM 538 CZ3 TRP A 36 -4.717 1.166 0.939 1.00 0.00 C ATOM 539 CH2 TRP A 36 -3.926 0.493 1.881 1.00 0.00 C ATOM 0 H TRP A 36 -11.396 1.375 0.549 1.00 0.00 H new ATOM 0 HA TRP A 36 -9.895 1.413 3.158 1.00 0.00 H new ATOM 0 HB2 TRP A 36 -10.101 -0.557 1.416 1.00 0.00 H new ATOM 0 HB3 TRP A 36 -9.121 0.434 0.355 1.00 0.00 H new ATOM 0 HD1 TRP A 36 -8.965 -1.539 3.612 1.00 0.00 H new ATOM 0 HE1 TRP A 36 -6.515 -1.844 4.351 1.00 0.00 H new ATOM 0 HE3 TRP A 36 -6.710 1.524 0.201 1.00 0.00 H new ATOM 0 HZ2 TRP A 36 -3.925 -0.871 3.548 1.00 0.00 H new ATOM 0 HZ3 TRP A 36 -4.250 1.816 0.214 1.00 0.00 H new ATOM 0 HH2 TRP A 36 -2.854 0.625 1.881 1.00 0.00 H new ATOM 550 N VAL A 37 -8.944 3.663 2.594 1.00 0.00 N ATOM 551 CA VAL A 37 -8.126 4.881 2.309 1.00 0.00 C ATOM 552 C VAL A 37 -7.608 5.479 3.619 1.00 0.00 C ATOM 553 O VAL A 37 -7.667 4.854 4.660 1.00 0.00 O ATOM 554 CB VAL A 37 -9.072 5.865 1.607 1.00 0.00 C ATOM 555 CG1 VAL A 37 -9.520 5.282 0.265 1.00 0.00 C ATOM 556 CG2 VAL A 37 -10.302 6.127 2.483 1.00 0.00 C ATOM 0 H VAL A 37 -9.394 3.652 3.509 1.00 0.00 H new ATOM 0 HA VAL A 37 -7.259 4.653 1.690 1.00 0.00 H new ATOM 0 HB VAL A 37 -8.544 6.804 1.439 1.00 0.00 H new ATOM 0 HG11 VAL A 37 -10.191 5.983 -0.230 1.00 0.00 H new ATOM 0 HG12 VAL A 37 -8.648 5.108 -0.365 1.00 0.00 H new ATOM 0 HG13 VAL A 37 -10.040 4.339 0.433 1.00 0.00 H new ATOM 0 HG21 VAL A 37 -10.967 6.826 1.976 1.00 0.00 H new ATOM 0 HG22 VAL A 37 -10.829 5.189 2.661 1.00 0.00 H new ATOM 0 HG23 VAL A 37 -9.986 6.552 3.436 1.00 0.00 H new ATOM 687 N GLU A 47 -3.913 6.325 -5.072 1.00 0.00 N ATOM 688 CA GLU A 47 -3.071 7.062 -4.086 1.00 0.00 C ATOM 689 C GLU A 47 -1.825 6.233 -3.767 1.00 0.00 C ATOM 690 O GLU A 47 -0.727 6.749 -3.681 1.00 0.00 O ATOM 691 CB GLU A 47 -3.952 7.214 -2.843 1.00 0.00 C ATOM 692 CG GLU A 47 -3.253 8.123 -1.831 1.00 0.00 C ATOM 693 CD GLU A 47 -4.028 8.111 -0.513 1.00 0.00 C ATOM 694 OE1 GLU A 47 -3.809 7.205 0.272 1.00 0.00 O ATOM 695 OE2 GLU A 47 -4.829 9.010 -0.312 1.00 0.00 O ATOM 0 HA GLU A 47 -2.734 8.030 -4.457 1.00 0.00 H new ATOM 0 HB2 GLU A 47 -4.919 7.635 -3.119 1.00 0.00 H new ATOM 0 HB3 GLU A 47 -4.144 6.237 -2.399 1.00 0.00 H new ATOM 0 HG2 GLU A 47 -2.230 7.783 -1.667 1.00 0.00 H new ATOM 0 HG3 GLU A 47 -3.193 9.139 -2.220 1.00 0.00 H new ATOM 702 N PHE A 48 -1.998 4.950 -3.588 1.00 0.00 N ATOM 703 CA PHE A 48 -0.841 4.063 -3.267 1.00 0.00 C ATOM 704 C PHE A 48 -0.035 3.719 -4.527 1.00 0.00 C ATOM 705 O PHE A 48 -0.350 4.136 -5.623 1.00 0.00 O ATOM 706 CB PHE A 48 -1.480 2.784 -2.715 1.00 0.00 C ATOM 707 CG PHE A 48 -1.171 2.642 -1.262 1.00 0.00 C ATOM 708 CD1 PHE A 48 0.060 2.127 -0.868 1.00 0.00 C ATOM 709 CD2 PHE A 48 -2.124 2.997 -0.318 1.00 0.00 C ATOM 710 CE1 PHE A 48 0.347 1.969 0.486 1.00 0.00 C ATOM 711 CE2 PHE A 48 -1.850 2.839 1.036 1.00 0.00 C ATOM 712 CZ PHE A 48 -0.609 2.322 1.443 1.00 0.00 C ATOM 0 H PHE A 48 -2.898 4.475 -3.651 1.00 0.00 H new ATOM 0 HA PHE A 48 -0.153 4.542 -2.570 1.00 0.00 H new ATOM 0 HB2 PHE A 48 -2.559 2.814 -2.864 1.00 0.00 H new ATOM 0 HB3 PHE A 48 -1.107 1.917 -3.260 1.00 0.00 H new ATOM 0 HD1 PHE A 48 0.793 1.850 -1.612 1.00 0.00 H new ATOM 0 HD2 PHE A 48 -3.077 3.395 -0.634 1.00 0.00 H new ATOM 0 HE1 PHE A 48 1.304 1.575 0.795 1.00 0.00 H new ATOM 0 HE2 PHE A 48 -2.590 3.113 1.773 1.00 0.00 H new ATOM 0 HZ PHE A 48 -0.394 2.197 2.494 1.00 0.00 H new ATOM 722 N GLU A 49 0.996 2.936 -4.352 1.00 0.00 N ATOM 723 CA GLU A 49 1.848 2.507 -5.488 1.00 0.00 C ATOM 724 C GLU A 49 2.623 1.252 -5.071 1.00 0.00 C ATOM 725 O GLU A 49 3.003 1.113 -3.921 1.00 0.00 O ATOM 726 CB GLU A 49 2.801 3.677 -5.753 1.00 0.00 C ATOM 727 CG GLU A 49 2.392 4.396 -7.041 1.00 0.00 C ATOM 728 CD GLU A 49 2.626 3.472 -8.239 1.00 0.00 C ATOM 729 OE1 GLU A 49 3.716 2.935 -8.342 1.00 0.00 O ATOM 730 OE2 GLU A 49 1.711 3.319 -9.031 1.00 0.00 O ATOM 0 H GLU A 49 1.286 2.570 -3.445 1.00 0.00 H new ATOM 0 HA GLU A 49 1.275 2.265 -6.383 1.00 0.00 H new ATOM 0 HB2 GLU A 49 2.779 4.373 -4.914 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.825 3.312 -5.838 1.00 0.00 H new ATOM 0 HG2 GLU A 49 1.342 4.685 -6.991 1.00 0.00 H new ATOM 0 HG3 GLU A 49 2.970 5.313 -7.157 1.00 0.00 H new ATOM 737 N LYS A 50 2.852 0.332 -5.978 1.00 0.00 N ATOM 738 CA LYS A 50 3.596 -0.915 -5.600 1.00 0.00 C ATOM 739 C LYS A 50 5.008 -0.553 -5.128 1.00 0.00 C ATOM 740 O LYS A 50 5.442 0.575 -5.258 1.00 0.00 O ATOM 741 CB LYS A 50 3.671 -1.790 -6.862 1.00 0.00 C ATOM 742 CG LYS A 50 2.290 -1.928 -7.524 1.00 0.00 C ATOM 743 CD LYS A 50 1.881 -3.407 -7.593 1.00 0.00 C ATOM 744 CE LYS A 50 2.889 -4.186 -8.444 1.00 0.00 C ATOM 745 NZ LYS A 50 2.065 -5.126 -9.254 1.00 0.00 N ATOM 0 H LYS A 50 2.560 0.388 -6.954 1.00 0.00 H new ATOM 0 HA LYS A 50 3.093 -1.443 -4.790 1.00 0.00 H new ATOM 0 HB2 LYS A 50 4.375 -1.353 -7.570 1.00 0.00 H new ATOM 0 HB3 LYS A 50 4.053 -2.777 -6.602 1.00 0.00 H new ATOM 0 HG2 LYS A 50 1.549 -1.364 -6.957 1.00 0.00 H new ATOM 0 HG3 LYS A 50 2.315 -1.503 -8.527 1.00 0.00 H new ATOM 0 HD2 LYS A 50 1.837 -3.829 -6.589 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.883 -3.498 -8.021 1.00 0.00 H new ATOM 0 HE2 LYS A 50 3.467 -3.517 -9.082 1.00 0.00 H new ATOM 0 HE3 LYS A 50 3.601 -4.724 -7.818 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 2.686 -5.695 -9.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 1.531 -5.755 -8.620 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.401 -4.585 -9.845 1.00 0.00 H new ATOM 759 N LEU A 51 5.723 -1.505 -4.586 1.00 0.00 N ATOM 760 CA LEU A 51 7.105 -1.230 -4.108 1.00 0.00 C ATOM 761 C LEU A 51 8.116 -1.858 -5.065 1.00 0.00 C ATOM 762 O LEU A 51 8.887 -2.725 -4.701 1.00 0.00 O ATOM 763 CB LEU A 51 7.184 -1.874 -2.722 1.00 0.00 C ATOM 764 CG LEU A 51 8.526 -1.533 -2.063 1.00 0.00 C ATOM 765 CD1 LEU A 51 8.680 -0.014 -1.949 1.00 0.00 C ATOM 766 CD2 LEU A 51 8.569 -2.153 -0.665 1.00 0.00 C ATOM 0 H LEU A 51 5.405 -2.465 -4.455 1.00 0.00 H new ATOM 0 HA LEU A 51 7.330 -0.164 -4.064 1.00 0.00 H new ATOM 0 HB2 LEU A 51 6.363 -1.519 -2.099 1.00 0.00 H new ATOM 0 HB3 LEU A 51 7.075 -2.955 -2.807 1.00 0.00 H new ATOM 0 HG LEU A 51 9.339 -1.930 -2.671 1.00 0.00 H new ATOM 0 HD11 LEU A 51 9.636 0.221 -1.480 1.00 0.00 H new ATOM 0 HD12 LEU A 51 8.645 0.431 -2.943 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.869 0.389 -1.342 1.00 0.00 H new ATOM 0 HD21 LEU A 51 9.521 -1.915 -0.190 1.00 0.00 H new ATOM 0 HD22 LEU A 51 7.753 -1.752 -0.064 1.00 0.00 H new ATOM 0 HD23 LEU A 51 8.464 -3.235 -0.743 1.00 0.00 H new ATOM 778 N GLU A 52 8.100 -1.423 -6.295 1.00 0.00 N ATOM 779 CA GLU A 52 9.040 -1.977 -7.314 1.00 0.00 C ATOM 780 C GLU A 52 10.494 -1.810 -6.858 1.00 0.00 C ATOM 781 O GLU A 52 11.268 -2.748 -6.869 1.00 0.00 O ATOM 782 CB GLU A 52 8.783 -1.162 -8.585 1.00 0.00 C ATOM 783 CG GLU A 52 7.362 -1.427 -9.087 1.00 0.00 C ATOM 784 CD GLU A 52 7.291 -2.826 -9.703 1.00 0.00 C ATOM 785 OE1 GLU A 52 7.722 -2.977 -10.834 1.00 0.00 O ATOM 786 OE2 GLU A 52 6.808 -3.723 -9.031 1.00 0.00 O ATOM 0 H GLU A 52 7.470 -0.700 -6.642 1.00 0.00 H new ATOM 0 HA GLU A 52 8.881 -3.044 -7.472 1.00 0.00 H new ATOM 0 HB2 GLU A 52 8.915 -0.100 -8.381 1.00 0.00 H new ATOM 0 HB3 GLU A 52 9.507 -1.431 -9.354 1.00 0.00 H new ATOM 0 HG2 GLU A 52 6.653 -1.344 -8.264 1.00 0.00 H new ATOM 0 HG3 GLU A 52 7.081 -0.678 -9.827 1.00 0.00 H new