USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 384 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 MET CE :methyl 166:sc= -0.398 (180deg=-0.439) USER MOD Single : A 1 MET N :NH3+ -104:sc= -1.19 (180deg=-3.48!) USER MOD Single : A 5 SER OG : rot 47:sc= 0.666 USER MOD Single : A 8 GLN : amide:sc= -0.349 K(o=-0.35,f=-4!) USER MOD Single : A 22 THR OG1 : rot 11:sc= -0.32 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 180:sc= 0 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -172:sc= 0.00117 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl -160:sc= -6.25! (180deg=-9.17!) USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.520 14.536 14.547 1.00 0.00 N ATOM 2 CA MET A 1 5.889 14.470 13.201 1.00 0.00 C ATOM 3 C MET A 1 6.958 14.122 12.189 1.00 0.00 C ATOM 4 O MET A 1 6.973 14.648 11.076 1.00 0.00 O ATOM 5 CB MET A 1 5.267 15.828 12.859 1.00 0.00 C ATOM 6 CG MET A 1 3.965 16.010 13.640 1.00 0.00 C ATOM 7 SD MET A 1 4.335 16.114 15.413 1.00 0.00 S ATOM 8 CE MET A 1 3.597 14.539 15.918 1.00 0.00 C ATOM 0 H1 MET A 1 6.278 13.680 15.086 1.00 0.00 H new ATOM 0 H2 MET A 1 7.553 14.600 14.443 1.00 0.00 H new ATOM 0 H3 MET A 1 6.170 15.374 15.054 1.00 0.00 H new ATOM 0 HA MET A 1 5.105 13.713 13.188 1.00 0.00 H new ATOM 0 HB2 MET A 1 5.964 16.630 13.103 1.00 0.00 H new ATOM 0 HB3 MET A 1 5.072 15.890 11.788 1.00 0.00 H new ATOM 0 HG2 MET A 1 3.454 16.914 13.310 1.00 0.00 H new ATOM 0 HG3 MET A 1 3.292 15.175 13.446 1.00 0.00 H new ATOM 0 HE1 MET A 1 3.929 14.288 16.926 1.00 0.00 H new ATOM 0 HE2 MET A 1 2.511 14.625 15.905 1.00 0.00 H new ATOM 0 HE3 MET A 1 3.907 13.754 15.228 1.00 0.00 H new ATOM 20 N GLY A 2 7.865 13.235 12.589 1.00 0.00 N ATOM 21 CA GLY A 2 8.949 12.825 11.710 1.00 0.00 C ATOM 22 C GLY A 2 9.283 11.355 11.872 1.00 0.00 C ATOM 23 O GLY A 2 10.167 10.978 12.644 1.00 0.00 O ATOM 0 H GLY A 2 7.869 12.792 13.508 1.00 0.00 H new ATOM 0 HA2 GLY A 2 8.671 13.022 10.675 1.00 0.00 H new ATOM 0 HA3 GLY A 2 9.835 13.424 11.922 1.00 0.00 H new ATOM 27 N GLY A 3 8.568 10.533 11.121 1.00 0.00 N ATOM 28 CA GLY A 3 8.777 9.088 11.150 1.00 0.00 C ATOM 29 C GLY A 3 7.931 8.450 12.238 1.00 0.00 C ATOM 30 O GLY A 3 8.279 7.404 12.786 1.00 0.00 O ATOM 0 H GLY A 3 7.835 10.839 10.481 1.00 0.00 H new ATOM 0 HA2 GLY A 3 8.520 8.658 10.182 1.00 0.00 H new ATOM 0 HA3 GLY A 3 9.831 8.870 11.326 1.00 0.00 H new ATOM 34 N ILE A 4 6.824 9.106 12.553 1.00 0.00 N ATOM 35 CA ILE A 4 5.925 8.623 13.588 1.00 0.00 C ATOM 36 C ILE A 4 5.334 7.279 13.202 1.00 0.00 C ATOM 37 O ILE A 4 5.349 6.333 13.989 1.00 0.00 O ATOM 38 CB ILE A 4 4.814 9.651 13.796 1.00 0.00 C ATOM 39 CG1 ILE A 4 5.397 11.059 13.924 1.00 0.00 C ATOM 40 CG2 ILE A 4 4.038 9.315 15.074 1.00 0.00 C ATOM 41 CD1 ILE A 4 6.556 11.047 14.890 1.00 0.00 C ATOM 0 H ILE A 4 6.528 9.974 12.106 1.00 0.00 H new ATOM 0 HA ILE A 4 6.481 8.489 14.516 1.00 0.00 H new ATOM 0 HB ILE A 4 4.149 9.619 12.933 1.00 0.00 H new ATOM 0 HG12 ILE A 4 5.728 11.415 12.949 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.629 11.750 14.272 1.00 0.00 H new ATOM 0 HG21 ILE A 4 3.246 10.049 15.222 1.00 0.00 H new ATOM 0 HG22 ILE A 4 3.600 8.321 14.983 1.00 0.00 H new ATOM 0 HG23 ILE A 4 4.716 9.336 15.927 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.967 12.053 14.977 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.211 10.710 15.868 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.328 10.370 14.524 1.00 0.00 H new ATOM 53 N SER A 5 4.843 7.197 11.984 1.00 0.00 N ATOM 54 CA SER A 5 4.278 5.967 11.482 1.00 0.00 C ATOM 55 C SER A 5 3.743 6.182 10.094 1.00 0.00 C ATOM 56 O SER A 5 3.758 7.280 9.555 1.00 0.00 O ATOM 57 CB SER A 5 3.127 5.476 12.353 1.00 0.00 C ATOM 58 OG SER A 5 3.645 4.786 13.485 1.00 0.00 O ATOM 0 H SER A 5 4.825 7.973 11.322 1.00 0.00 H new ATOM 0 HA SER A 5 5.074 5.222 11.487 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.517 6.319 12.676 1.00 0.00 H new ATOM 0 HB3 SER A 5 2.478 4.816 11.778 1.00 0.00 H new ATOM 0 HG SER A 5 4.368 5.312 13.887 1.00 0.00 H new ATOM 64 N ILE A 6 3.260 5.102 9.555 1.00 0.00 N ATOM 65 CA ILE A 6 2.685 5.090 8.235 1.00 0.00 C ATOM 66 C ILE A 6 1.368 5.838 8.213 1.00 0.00 C ATOM 67 O ILE A 6 1.102 6.651 7.346 1.00 0.00 O ATOM 68 CB ILE A 6 2.417 3.658 7.842 1.00 0.00 C ATOM 69 CG1 ILE A 6 3.636 2.818 8.179 1.00 0.00 C ATOM 70 CG2 ILE A 6 2.136 3.605 6.358 1.00 0.00 C ATOM 71 CD1 ILE A 6 4.912 3.438 7.592 1.00 0.00 C ATOM 0 H ILE A 6 3.252 4.194 10.020 1.00 0.00 H new ATOM 0 HA ILE A 6 3.380 5.570 7.546 1.00 0.00 H new ATOM 0 HB ILE A 6 1.556 3.267 8.384 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.734 2.731 9.261 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.505 1.809 7.789 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.941 2.575 6.061 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.265 4.220 6.130 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.000 3.983 5.810 1.00 0.00 H new ATOM 0 HD11 ILE A 6 5.770 2.816 7.848 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.820 3.501 6.508 1.00 0.00 H new ATOM 0 HD13 ILE A 6 5.053 4.438 8.003 1.00 0.00 H new ATOM 83 N TRP A 7 0.533 5.530 9.168 1.00 0.00 N ATOM 84 CA TRP A 7 -0.748 6.166 9.242 1.00 0.00 C ATOM 85 C TRP A 7 -0.555 7.659 9.531 1.00 0.00 C ATOM 86 O TRP A 7 -1.253 8.503 8.976 1.00 0.00 O ATOM 87 CB TRP A 7 -1.600 5.457 10.299 1.00 0.00 C ATOM 88 CG TRP A 7 -2.685 6.361 10.714 1.00 0.00 C ATOM 89 CD1 TRP A 7 -2.686 7.030 11.866 1.00 0.00 C ATOM 90 CD2 TRP A 7 -3.882 6.747 9.992 1.00 0.00 C ATOM 91 NE1 TRP A 7 -3.820 7.814 11.925 1.00 0.00 N ATOM 92 CE2 TRP A 7 -4.597 7.670 10.786 1.00 0.00 C ATOM 93 CE3 TRP A 7 -4.415 6.386 8.742 1.00 0.00 C ATOM 94 CZ2 TRP A 7 -5.801 8.224 10.352 1.00 0.00 C ATOM 95 CZ3 TRP A 7 -5.625 6.940 8.302 1.00 0.00 C ATOM 96 CH2 TRP A 7 -6.315 7.856 9.102 1.00 0.00 C ATOM 0 H TRP A 7 0.718 4.845 9.901 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.280 6.089 8.294 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -2.012 4.533 9.894 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -0.987 5.184 11.158 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.924 6.969 12.629 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -4.057 8.423 12.708 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -3.890 5.678 8.118 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -6.332 8.930 10.974 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.027 6.658 7.340 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -7.246 8.280 8.756 1.00 0.00 H new ATOM 107 N GLN A 8 0.403 7.977 10.393 1.00 0.00 N ATOM 108 CA GLN A 8 0.683 9.360 10.737 1.00 0.00 C ATOM 109 C GLN A 8 1.218 10.120 9.530 1.00 0.00 C ATOM 110 O GLN A 8 0.839 11.265 9.281 1.00 0.00 O ATOM 111 CB GLN A 8 1.734 9.374 11.830 1.00 0.00 C ATOM 112 CG GLN A 8 1.228 8.632 13.070 1.00 0.00 C ATOM 113 CD GLN A 8 0.335 9.537 13.900 1.00 0.00 C ATOM 114 OE1 GLN A 8 -0.311 10.438 13.368 1.00 0.00 O ATOM 115 NE2 GLN A 8 0.288 9.361 15.188 1.00 0.00 N ATOM 0 H GLN A 8 0.997 7.295 10.865 1.00 0.00 H new ATOM 0 HA GLN A 8 -0.237 9.840 11.070 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.650 8.907 11.468 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.982 10.403 12.091 1.00 0.00 H new ATOM 0 HG2 GLN A 8 0.675 7.742 12.769 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.073 8.295 13.670 1.00 0.00 H new ATOM 0 HE21 GLN A 8 0.827 8.611 15.620 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -0.288 9.973 15.766 1.00 0.00 H new ATOM 124 N LEU A 9 2.090 9.467 8.782 1.00 0.00 N ATOM 125 CA LEU A 9 2.670 10.071 7.594 1.00 0.00 C ATOM 126 C LEU A 9 1.575 10.348 6.571 1.00 0.00 C ATOM 127 O LEU A 9 1.634 11.328 5.832 1.00 0.00 O ATOM 128 CB LEU A 9 3.846 9.247 7.021 1.00 0.00 C ATOM 129 CG LEU A 9 3.371 8.273 5.928 1.00 0.00 C ATOM 130 CD1 LEU A 9 3.110 9.000 4.584 1.00 0.00 C ATOM 131 CD2 LEU A 9 4.407 7.153 5.714 1.00 0.00 C ATOM 0 H LEU A 9 2.412 8.519 8.976 1.00 0.00 H new ATOM 0 HA LEU A 9 3.115 11.026 7.874 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.597 9.921 6.608 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.326 8.688 7.824 1.00 0.00 H new ATOM 0 HG LEU A 9 2.431 7.840 6.270 1.00 0.00 H new ATOM 0 HD11 LEU A 9 2.776 8.278 3.839 1.00 0.00 H new ATOM 0 HD12 LEU A 9 2.340 9.759 4.724 1.00 0.00 H new ATOM 0 HD13 LEU A 9 4.030 9.475 4.243 1.00 0.00 H new ATOM 0 HD21 LEU A 9 4.054 6.474 4.938 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.358 7.590 5.409 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.543 6.601 6.644 1.00 0.00 H new ATOM 143 N LEU A 10 0.606 9.445 6.501 1.00 0.00 N ATOM 144 CA LEU A 10 -0.469 9.557 5.523 1.00 0.00 C ATOM 145 C LEU A 10 -1.263 10.831 5.766 1.00 0.00 C ATOM 146 O LEU A 10 -1.579 11.557 4.827 1.00 0.00 O ATOM 147 CB LEU A 10 -1.399 8.329 5.682 1.00 0.00 C ATOM 148 CG LEU A 10 -0.923 7.155 4.802 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.424 5.818 5.395 1.00 0.00 C ATOM 150 CD2 LEU A 10 -1.486 7.330 3.382 1.00 0.00 C ATOM 0 H LEU A 10 0.542 8.628 7.108 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.053 9.592 4.516 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.422 8.019 6.727 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.418 8.603 5.409 1.00 0.00 H new ATOM 0 HG LEU A 10 0.166 7.144 4.769 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.085 4.993 4.769 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.028 5.696 6.403 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.513 5.822 5.431 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.153 6.503 2.754 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.575 7.340 3.421 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.129 8.271 2.962 1.00 0.00 H new ATOM 162 N ILE A 11 -1.539 11.126 7.004 1.00 0.00 N ATOM 163 CA ILE A 11 -2.245 12.350 7.318 1.00 0.00 C ATOM 164 C ILE A 11 -1.379 13.535 6.946 1.00 0.00 C ATOM 165 O ILE A 11 -1.853 14.506 6.366 1.00 0.00 O ATOM 166 CB ILE A 11 -2.564 12.400 8.806 1.00 0.00 C ATOM 167 CG1 ILE A 11 -3.598 11.298 9.157 1.00 0.00 C ATOM 168 CG2 ILE A 11 -3.120 13.786 9.172 1.00 0.00 C ATOM 169 CD1 ILE A 11 -3.240 10.679 10.503 1.00 0.00 C ATOM 0 H ILE A 11 -1.293 10.549 7.808 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.177 12.383 6.754 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.653 12.224 9.377 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.601 11.723 9.195 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.606 10.531 8.382 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.347 13.817 10.238 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.378 14.549 8.936 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.029 13.975 8.602 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.965 9.904 10.752 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.244 10.239 10.448 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -3.254 11.450 11.273 1.00 0.00 H new ATOM 181 N ILE A 12 -0.099 13.437 7.304 1.00 0.00 N ATOM 182 CA ILE A 12 0.850 14.498 7.037 1.00 0.00 C ATOM 183 C ILE A 12 1.036 14.710 5.543 1.00 0.00 C ATOM 184 O ILE A 12 1.078 15.838 5.068 1.00 0.00 O ATOM 185 CB ILE A 12 2.182 14.148 7.700 1.00 0.00 C ATOM 186 CG1 ILE A 12 2.048 14.303 9.219 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.292 15.044 7.169 1.00 0.00 C ATOM 188 CD1 ILE A 12 3.260 13.678 9.907 1.00 0.00 C ATOM 0 H ILE A 12 0.298 12.627 7.781 1.00 0.00 H new ATOM 0 HA ILE A 12 0.466 15.431 7.450 1.00 0.00 H new ATOM 0 HB ILE A 12 2.440 13.115 7.466 1.00 0.00 H new ATOM 0 HG12 ILE A 12 1.972 15.358 9.482 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.133 13.822 9.564 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.234 14.782 7.651 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.386 14.907 6.092 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.053 16.086 7.383 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.163 13.789 10.987 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.316 12.619 9.655 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.168 14.179 9.571 1.00 0.00 H new ATOM 200 N ALA A 13 1.168 13.623 4.821 1.00 0.00 N ATOM 201 CA ALA A 13 1.360 13.685 3.387 1.00 0.00 C ATOM 202 C ALA A 13 0.130 14.267 2.691 1.00 0.00 C ATOM 203 O ALA A 13 0.256 15.002 1.716 1.00 0.00 O ATOM 204 CB ALA A 13 1.668 12.287 2.852 1.00 0.00 C ATOM 0 H ALA A 13 1.146 12.678 5.204 1.00 0.00 H new ATOM 0 HA ALA A 13 2.202 14.345 3.176 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.812 12.334 1.773 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.575 11.909 3.323 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.836 11.620 3.078 1.00 0.00 H new ATOM 210 N VAL A 14 -1.059 13.929 3.182 1.00 0.00 N ATOM 211 CA VAL A 14 -2.286 14.414 2.566 1.00 0.00 C ATOM 212 C VAL A 14 -2.432 15.913 2.733 1.00 0.00 C ATOM 213 O VAL A 14 -2.758 16.607 1.781 1.00 0.00 O ATOM 214 CB VAL A 14 -3.484 13.694 3.198 1.00 0.00 C ATOM 215 CG1 VAL A 14 -4.798 14.331 2.728 1.00 0.00 C ATOM 216 CG2 VAL A 14 -3.455 12.204 2.804 1.00 0.00 C ATOM 0 H VAL A 14 -1.197 13.328 3.995 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.247 14.203 1.497 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.421 13.785 4.282 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.639 13.809 3.185 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.819 15.380 3.022 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.871 14.256 1.643 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.306 11.692 3.253 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.508 12.113 1.719 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.530 11.751 3.161 1.00 0.00 H new ATOM 226 N ILE A 15 -2.167 16.406 3.920 1.00 0.00 N ATOM 227 CA ILE A 15 -2.257 17.821 4.169 1.00 0.00 C ATOM 228 C ILE A 15 -1.190 18.532 3.398 1.00 0.00 C ATOM 229 O ILE A 15 -1.426 19.573 2.797 1.00 0.00 O ATOM 230 CB ILE A 15 -2.177 18.132 5.654 1.00 0.00 C ATOM 231 CG1 ILE A 15 -0.884 17.582 6.242 1.00 0.00 C ATOM 232 CG2 ILE A 15 -3.369 17.493 6.365 1.00 0.00 C ATOM 233 CD1 ILE A 15 -0.871 17.792 7.761 1.00 0.00 C ATOM 0 H ILE A 15 -1.888 15.847 4.726 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.230 18.177 3.829 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.195 19.213 5.792 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -0.792 16.520 6.012 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.027 18.081 5.790 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.317 17.713 7.431 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.295 17.896 5.956 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.346 16.414 6.215 1.00 0.00 H new ATOM 0 HD11 ILE A 15 0.056 17.396 8.175 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -0.942 18.857 7.982 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.719 17.272 8.207 1.00 0.00 H new ATOM 245 N VAL A 16 -0.013 17.964 3.415 1.00 0.00 N ATOM 246 CA VAL A 16 1.090 18.563 2.726 1.00 0.00 C ATOM 247 C VAL A 16 0.821 18.595 1.275 1.00 0.00 C ATOM 248 O VAL A 16 1.137 19.567 0.627 1.00 0.00 O ATOM 249 CB VAL A 16 2.385 17.749 3.016 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.334 17.728 1.814 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.133 18.348 4.196 1.00 0.00 C ATOM 0 H VAL A 16 0.202 17.091 3.897 1.00 0.00 H new ATOM 0 HA VAL A 16 1.224 19.586 3.077 1.00 0.00 H new ATOM 0 HB VAL A 16 2.069 16.729 3.236 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.223 17.149 2.063 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.831 17.272 0.961 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.624 18.748 1.562 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.036 17.768 4.387 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.405 19.379 3.969 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.495 18.327 5.080 1.00 0.00 H new ATOM 261 N VAL A 17 0.279 17.558 0.731 1.00 0.00 N ATOM 262 CA VAL A 17 0.087 17.590 -0.675 1.00 0.00 C ATOM 263 C VAL A 17 -0.928 18.629 -1.114 1.00 0.00 C ATOM 264 O VAL A 17 -0.647 19.434 -1.994 1.00 0.00 O ATOM 265 CB VAL A 17 -0.257 16.186 -1.165 1.00 0.00 C ATOM 266 CG1 VAL A 17 -0.423 16.232 -2.653 1.00 0.00 C ATOM 267 CG2 VAL A 17 0.882 15.202 -0.851 1.00 0.00 C ATOM 0 H VAL A 17 -0.027 16.713 1.214 1.00 0.00 H new ATOM 0 HA VAL A 17 1.020 17.907 -1.142 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.168 15.855 -0.666 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.669 15.237 -3.023 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.226 16.923 -2.908 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.506 16.570 -3.112 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.614 14.208 -1.210 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.795 15.532 -1.346 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.046 15.167 0.226 1.00 0.00 H new ATOM 277 N LEU A 18 -2.084 18.650 -0.516 1.00 0.00 N ATOM 278 CA LEU A 18 -3.072 19.641 -0.915 1.00 0.00 C ATOM 279 C LEU A 18 -2.627 21.061 -0.576 1.00 0.00 C ATOM 280 O LEU A 18 -2.768 21.973 -1.394 1.00 0.00 O ATOM 281 CB LEU A 18 -4.425 19.324 -0.292 1.00 0.00 C ATOM 282 CG LEU A 18 -4.258 18.996 1.219 1.00 0.00 C ATOM 283 CD1 LEU A 18 -4.614 20.204 2.078 1.00 0.00 C ATOM 284 CD2 LEU A 18 -5.136 17.784 1.578 1.00 0.00 C ATOM 0 H LEU A 18 -2.372 18.017 0.230 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.170 19.592 -1.999 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.098 20.173 -0.415 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.881 18.478 -0.807 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.215 18.749 1.419 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.490 19.951 3.131 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.958 21.037 1.825 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.650 20.489 1.893 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.021 17.552 2.637 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.180 18.017 1.369 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.830 16.924 0.983 1.00 0.00 H new ATOM 296 N LEU A 19 -2.102 21.245 0.621 1.00 0.00 N ATOM 297 CA LEU A 19 -1.639 22.555 1.061 1.00 0.00 C ATOM 298 C LEU A 19 -0.440 23.033 0.233 1.00 0.00 C ATOM 299 O LEU A 19 -0.335 24.224 -0.072 1.00 0.00 O ATOM 300 CB LEU A 19 -1.357 22.536 2.569 1.00 0.00 C ATOM 301 CG LEU A 19 0.120 22.239 2.858 1.00 0.00 C ATOM 302 CD1 LEU A 19 0.992 23.504 2.675 1.00 0.00 C ATOM 303 CD2 LEU A 19 0.253 21.708 4.293 1.00 0.00 C ATOM 0 H LEU A 19 -1.984 20.503 1.311 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.429 23.286 0.889 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.628 23.498 3.004 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -1.982 21.782 3.048 1.00 0.00 H new ATOM 0 HG LEU A 19 0.473 21.489 2.150 1.00 0.00 H new ATOM 0 HD11 LEU A 19 2.033 23.262 2.887 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.904 23.861 1.649 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.654 24.281 3.360 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.300 21.494 4.506 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.114 22.458 4.994 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.332 20.795 4.399 1.00 0.00 H new ATOM 315 N PHE A 20 0.474 22.125 -0.129 1.00 0.00 N ATOM 316 CA PHE A 20 1.634 22.552 -0.909 1.00 0.00 C ATOM 317 C PHE A 20 1.160 22.970 -2.286 1.00 0.00 C ATOM 318 O PHE A 20 1.563 24.007 -2.812 1.00 0.00 O ATOM 319 CB PHE A 20 2.705 21.433 -1.052 1.00 0.00 C ATOM 320 CG PHE A 20 3.815 21.629 -0.028 1.00 0.00 C ATOM 321 CD1 PHE A 20 3.603 21.347 1.329 1.00 0.00 C ATOM 322 CD2 PHE A 20 5.061 22.114 -0.450 1.00 0.00 C ATOM 323 CE1 PHE A 20 4.634 21.551 2.255 1.00 0.00 C ATOM 324 CE2 PHE A 20 6.086 22.314 0.474 1.00 0.00 C ATOM 325 CZ PHE A 20 5.875 22.034 1.826 1.00 0.00 C ATOM 0 H PHE A 20 0.436 21.131 0.095 1.00 0.00 H new ATOM 0 HA PHE A 20 2.105 23.382 -0.382 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.241 20.456 -0.913 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.123 21.447 -2.059 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.646 20.973 1.660 1.00 0.00 H new ATOM 0 HD2 PHE A 20 5.227 22.333 -1.494 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.471 21.335 3.301 1.00 0.00 H new ATOM 0 HE2 PHE A 20 7.045 22.686 0.144 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.670 22.190 2.540 1.00 0.00 H new ATOM 335 N GLY A 21 0.280 22.167 -2.845 1.00 0.00 N ATOM 336 CA GLY A 21 -0.286 22.460 -4.161 1.00 0.00 C ATOM 337 C GLY A 21 0.194 21.461 -5.182 1.00 0.00 C ATOM 338 O GLY A 21 -0.019 21.628 -6.380 1.00 0.00 O ATOM 0 H GLY A 21 -0.063 21.307 -2.417 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.374 22.438 -4.107 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.002 23.467 -4.468 1.00 0.00 H new ATOM 342 N THR A 22 0.815 20.416 -4.683 1.00 0.00 N ATOM 343 CA THR A 22 1.301 19.348 -5.537 1.00 0.00 C ATOM 344 C THR A 22 2.241 19.839 -6.608 1.00 0.00 C ATOM 345 O THR A 22 2.250 19.320 -7.727 1.00 0.00 O ATOM 346 CB THR A 22 0.113 18.633 -6.154 1.00 0.00 C ATOM 347 OG1 THR A 22 -0.594 19.510 -7.021 1.00 0.00 O ATOM 348 CG2 THR A 22 -0.809 18.163 -5.017 1.00 0.00 C ATOM 0 H THR A 22 0.997 20.280 -3.689 1.00 0.00 H new ATOM 0 HA THR A 22 1.878 18.659 -4.920 1.00 0.00 H new ATOM 0 HB THR A 22 0.456 17.780 -6.739 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.065 20.322 -7.168 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.671 17.646 -5.438 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.262 17.484 -4.362 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.148 19.026 -4.443 1.00 0.00 H new ATOM 356 N LYS A 23 3.033 20.843 -6.264 1.00 0.00 N ATOM 357 CA LYS A 23 3.981 21.420 -7.201 1.00 0.00 C ATOM 358 C LYS A 23 5.425 21.221 -6.742 1.00 0.00 C ATOM 359 O LYS A 23 6.357 21.297 -7.543 1.00 0.00 O ATOM 360 CB LYS A 23 3.659 22.911 -7.342 1.00 0.00 C ATOM 361 CG LYS A 23 2.392 23.078 -8.185 1.00 0.00 C ATOM 362 CD LYS A 23 1.896 24.523 -8.094 1.00 0.00 C ATOM 363 CE LYS A 23 2.896 25.459 -8.777 1.00 0.00 C ATOM 364 NZ LYS A 23 2.259 26.785 -8.991 1.00 0.00 N ATOM 0 H LYS A 23 3.037 21.275 -5.340 1.00 0.00 H new ATOM 0 HA LYS A 23 3.889 20.917 -8.164 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.517 23.359 -6.358 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.493 23.432 -7.812 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.598 22.819 -9.224 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.618 22.395 -7.834 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.919 24.612 -8.568 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.771 24.809 -7.050 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.790 25.567 -8.162 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.214 25.037 -9.730 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 2.935 27.424 -9.455 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.419 26.673 -9.594 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 1.976 27.186 -8.074 1.00 0.00 H new ATOM 378 N LYS A 24 5.607 20.967 -5.451 1.00 0.00 N ATOM 379 CA LYS A 24 6.923 20.765 -4.891 1.00 0.00 C ATOM 380 C LYS A 24 7.373 19.316 -5.091 1.00 0.00 C ATOM 381 O LYS A 24 8.464 19.052 -5.591 1.00 0.00 O ATOM 382 CB LYS A 24 6.822 21.134 -3.400 1.00 0.00 C ATOM 383 CG LYS A 24 8.047 20.689 -2.600 1.00 0.00 C ATOM 384 CD LYS A 24 9.239 21.650 -2.840 1.00 0.00 C ATOM 385 CE LYS A 24 9.234 22.756 -1.786 1.00 0.00 C ATOM 386 NZ LYS A 24 10.354 23.705 -2.043 1.00 0.00 N ATOM 0 H LYS A 24 4.848 20.897 -4.774 1.00 0.00 H new ATOM 0 HA LYS A 24 7.671 21.386 -5.384 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.702 22.213 -3.304 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.929 20.675 -2.976 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.803 20.662 -1.538 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.327 19.676 -2.888 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.178 21.098 -2.796 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.172 22.085 -3.837 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.283 23.288 -1.808 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.334 22.323 -0.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.346 24.455 -1.323 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.259 23.194 -2.000 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.240 24.129 -2.986 1.00 0.00 H new ATOM 400 N LEU A 25 6.518 18.394 -4.678 1.00 0.00 N ATOM 401 CA LEU A 25 6.800 16.962 -4.772 1.00 0.00 C ATOM 402 C LEU A 25 7.039 16.546 -6.194 1.00 0.00 C ATOM 403 O LEU A 25 7.837 15.671 -6.484 1.00 0.00 O ATOM 404 CB LEU A 25 5.636 16.142 -4.225 1.00 0.00 C ATOM 405 CG LEU A 25 4.942 16.951 -3.109 1.00 0.00 C ATOM 406 CD1 LEU A 25 3.818 17.799 -3.703 1.00 0.00 C ATOM 407 CD2 LEU A 25 4.332 16.042 -2.043 1.00 0.00 C ATOM 0 H LEU A 25 5.610 18.612 -4.268 1.00 0.00 H new ATOM 0 HA LEU A 25 7.697 16.777 -4.181 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.928 15.913 -5.022 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.995 15.190 -3.834 1.00 0.00 H new ATOM 0 HG LEU A 25 5.704 17.579 -2.648 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.333 18.367 -2.909 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.232 18.487 -4.441 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.087 17.149 -4.183 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.853 16.651 -1.276 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.590 15.389 -2.503 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.116 15.437 -1.589 1.00 0.00 H new ATOM 419 N GLY A 26 6.300 17.155 -7.076 1.00 0.00 N ATOM 420 CA GLY A 26 6.387 16.809 -8.464 1.00 0.00 C ATOM 421 C GLY A 26 7.693 17.327 -9.037 1.00 0.00 C ATOM 422 O GLY A 26 8.207 16.797 -10.020 1.00 0.00 O ATOM 0 H GLY A 26 5.631 17.893 -6.858 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.329 15.727 -8.584 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.545 17.235 -9.009 1.00 0.00 H new ATOM 426 N SER A 27 8.232 18.363 -8.403 1.00 0.00 N ATOM 427 CA SER A 27 9.487 18.948 -8.841 1.00 0.00 C ATOM 428 C SER A 27 10.679 18.236 -8.239 1.00 0.00 C ATOM 429 O SER A 27 11.669 17.987 -8.928 1.00 0.00 O ATOM 430 CB SER A 27 9.548 20.432 -8.476 1.00 0.00 C ATOM 431 OG SER A 27 10.577 21.057 -9.232 1.00 0.00 O ATOM 0 H SER A 27 7.818 18.812 -7.586 1.00 0.00 H new ATOM 0 HA SER A 27 9.529 18.836 -9.924 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.589 20.909 -8.680 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.741 20.549 -7.410 1.00 0.00 H new ATOM 0 HG SER A 27 10.619 22.009 -9.003 1.00 0.00 H new ATOM 437 N ILE A 28 10.603 17.912 -6.956 1.00 0.00 N ATOM 438 CA ILE A 28 11.710 17.238 -6.303 1.00 0.00 C ATOM 439 C ILE A 28 11.497 15.737 -6.344 1.00 0.00 C ATOM 440 O ILE A 28 12.438 14.968 -6.500 1.00 0.00 O ATOM 441 CB ILE A 28 11.824 17.729 -4.859 1.00 0.00 C ATOM 442 CG1 ILE A 28 10.661 17.196 -4.017 1.00 0.00 C ATOM 443 CG2 ILE A 28 11.796 19.259 -4.848 1.00 0.00 C ATOM 444 CD1 ILE A 28 10.741 17.767 -2.600 1.00 0.00 C ATOM 0 H ILE A 28 9.800 18.102 -6.357 1.00 0.00 H new ATOM 0 HA ILE A 28 12.638 17.467 -6.826 1.00 0.00 H new ATOM 0 HB ILE A 28 12.760 17.366 -4.434 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.712 17.471 -4.476 1.00 0.00 H new ATOM 0 HG13 ILE A 28 10.695 16.107 -3.982 1.00 0.00 H new ATOM 0 HG21 ILE A 28 11.877 19.617 -3.822 1.00 0.00 H new ATOM 0 HG22 ILE A 28 12.632 19.642 -5.433 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.859 19.609 -5.282 1.00 0.00 H new ATOM 0 HD11 ILE A 28 9.911 17.384 -2.006 1.00 0.00 H new ATOM 0 HD12 ILE A 28 11.684 17.470 -2.141 1.00 0.00 H new ATOM 0 HD13 ILE A 28 10.685 18.855 -2.642 1.00 0.00 H new ATOM 456 N GLY A 29 10.246 15.336 -6.207 1.00 0.00 N ATOM 457 CA GLY A 29 9.904 13.920 -6.221 1.00 0.00 C ATOM 458 C GLY A 29 10.285 13.289 -7.553 1.00 0.00 C ATOM 459 O GLY A 29 10.494 12.080 -7.639 1.00 0.00 O ATOM 0 H GLY A 29 9.452 15.965 -6.085 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.420 13.408 -5.409 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.835 13.797 -6.047 1.00 0.00 H new ATOM 463 N SER A 30 10.369 14.117 -8.591 1.00 0.00 N ATOM 464 CA SER A 30 10.720 13.624 -9.920 1.00 0.00 C ATOM 465 C SER A 30 12.137 13.066 -9.945 1.00 0.00 C ATOM 466 O SER A 30 12.388 12.012 -10.529 1.00 0.00 O ATOM 467 CB SER A 30 10.598 14.748 -10.950 1.00 0.00 C ATOM 468 OG SER A 30 10.904 14.238 -12.241 1.00 0.00 O ATOM 0 H SER A 30 10.201 15.122 -8.539 1.00 0.00 H new ATOM 0 HA SER A 30 10.026 12.821 -10.170 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.589 15.159 -10.939 1.00 0.00 H new ATOM 0 HB3 SER A 30 11.277 15.563 -10.698 1.00 0.00 H new ATOM 0 HG SER A 30 10.825 14.956 -12.903 1.00 0.00 H new ATOM 474 N ASP A 31 13.053 13.767 -9.301 1.00 0.00 N ATOM 475 CA ASP A 31 14.432 13.325 -9.250 1.00 0.00 C ATOM 476 C ASP A 31 14.526 12.091 -8.378 1.00 0.00 C ATOM 477 O ASP A 31 15.194 11.116 -8.720 1.00 0.00 O ATOM 478 CB ASP A 31 15.315 14.438 -8.685 1.00 0.00 C ATOM 479 CG ASP A 31 15.466 15.552 -9.719 1.00 0.00 C ATOM 480 OD1 ASP A 31 15.143 15.310 -10.871 1.00 0.00 O ATOM 481 OD2 ASP A 31 15.900 16.627 -9.344 1.00 0.00 O ATOM 0 H ASP A 31 12.867 14.641 -8.809 1.00 0.00 H new ATOM 0 HA ASP A 31 14.777 13.084 -10.256 1.00 0.00 H new ATOM 0 HB2 ASP A 31 14.875 14.835 -7.770 1.00 0.00 H new ATOM 0 HB3 ASP A 31 16.294 14.039 -8.421 1.00 0.00 H new ATOM 486 N LEU A 32 13.841 12.148 -7.247 1.00 0.00 N ATOM 487 CA LEU A 32 13.833 11.038 -6.312 1.00 0.00 C ATOM 488 C LEU A 32 13.168 9.818 -6.909 1.00 0.00 C ATOM 489 O LEU A 32 13.657 8.702 -6.775 1.00 0.00 O ATOM 490 CB LEU A 32 13.091 11.452 -5.039 1.00 0.00 C ATOM 491 CG LEU A 32 14.038 12.182 -4.096 1.00 0.00 C ATOM 492 CD1 LEU A 32 14.772 13.304 -4.831 1.00 0.00 C ATOM 493 CD2 LEU A 32 13.244 12.753 -2.918 1.00 0.00 C ATOM 0 H LEU A 32 13.284 12.951 -6.956 1.00 0.00 H new ATOM 0 HA LEU A 32 14.866 10.781 -6.079 1.00 0.00 H new ATOM 0 HB2 LEU A 32 12.249 12.096 -5.293 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.681 10.571 -4.545 1.00 0.00 H new ATOM 0 HG LEU A 32 14.781 11.476 -3.724 1.00 0.00 H new ATOM 0 HD11 LEU A 32 15.444 13.813 -4.140 1.00 0.00 H new ATOM 0 HD12 LEU A 32 15.349 12.883 -5.654 1.00 0.00 H new ATOM 0 HD13 LEU A 32 14.047 14.017 -5.224 1.00 0.00 H new ATOM 0 HD21 LEU A 32 13.921 13.276 -2.242 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.492 13.450 -3.289 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.753 11.941 -2.383 1.00 0.00 H new ATOM 505 N GLY A 33 12.049 10.019 -7.556 1.00 0.00 N ATOM 506 CA GLY A 33 11.357 8.897 -8.130 1.00 0.00 C ATOM 507 C GLY A 33 12.215 8.251 -9.199 1.00 0.00 C ATOM 508 O GLY A 33 12.344 7.029 -9.257 1.00 0.00 O ATOM 0 H GLY A 33 11.606 10.927 -7.696 1.00 0.00 H new ATOM 0 HA2 GLY A 33 11.120 8.170 -7.354 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.410 9.224 -8.560 1.00 0.00 H new ATOM 512 N ALA A 34 12.812 9.086 -10.032 1.00 0.00 N ATOM 513 CA ALA A 34 13.679 8.601 -11.091 1.00 0.00 C ATOM 514 C ALA A 34 14.989 8.059 -10.533 1.00 0.00 C ATOM 515 O ALA A 34 15.514 7.058 -11.019 1.00 0.00 O ATOM 516 CB ALA A 34 13.968 9.712 -12.091 1.00 0.00 C ATOM 0 H ALA A 34 12.712 10.100 -9.996 1.00 0.00 H new ATOM 0 HA ALA A 34 13.159 7.787 -11.595 1.00 0.00 H new ATOM 0 HB1 ALA A 34 14.619 9.332 -12.878 1.00 0.00 H new ATOM 0 HB2 ALA A 34 13.032 10.059 -12.530 1.00 0.00 H new ATOM 0 HB3 ALA A 34 14.460 10.541 -11.582 1.00 0.00 H new ATOM 522 N SER A 35 15.537 8.740 -9.535 1.00 0.00 N ATOM 523 CA SER A 35 16.808 8.320 -8.958 1.00 0.00 C ATOM 524 C SER A 35 16.689 6.952 -8.307 1.00 0.00 C ATOM 525 O SER A 35 17.580 6.112 -8.432 1.00 0.00 O ATOM 526 CB SER A 35 17.280 9.347 -7.927 1.00 0.00 C ATOM 527 OG SER A 35 18.349 8.798 -7.172 1.00 0.00 O ATOM 0 H SER A 35 15.129 9.574 -9.113 1.00 0.00 H new ATOM 0 HA SER A 35 17.539 8.252 -9.763 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.604 10.259 -8.428 1.00 0.00 H new ATOM 0 HB3 SER A 35 16.457 9.621 -7.267 1.00 0.00 H new ATOM 0 HG SER A 35 18.654 9.455 -6.512 1.00 0.00 H new ATOM 533 N ILE A 36 15.589 6.741 -7.615 1.00 0.00 N ATOM 534 CA ILE A 36 15.346 5.480 -6.939 1.00 0.00 C ATOM 535 C ILE A 36 15.107 4.377 -7.935 1.00 0.00 C ATOM 536 O ILE A 36 15.576 3.256 -7.757 1.00 0.00 O ATOM 537 CB ILE A 36 14.149 5.653 -5.990 1.00 0.00 C ATOM 538 CG1 ILE A 36 14.648 6.108 -4.614 1.00 0.00 C ATOM 539 CG2 ILE A 36 13.359 4.345 -5.823 1.00 0.00 C ATOM 540 CD1 ILE A 36 15.641 7.274 -4.734 1.00 0.00 C ATOM 0 H ILE A 36 14.844 7.429 -7.505 1.00 0.00 H new ATOM 0 HA ILE A 36 16.223 5.197 -6.358 1.00 0.00 H new ATOM 0 HB ILE A 36 13.487 6.401 -6.426 1.00 0.00 H new ATOM 0 HG12 ILE A 36 13.800 6.412 -4.000 1.00 0.00 H new ATOM 0 HG13 ILE A 36 15.127 5.272 -4.104 1.00 0.00 H new ATOM 0 HG21 ILE A 36 12.522 4.510 -5.145 1.00 0.00 H new ATOM 0 HG22 ILE A 36 12.982 4.021 -6.793 1.00 0.00 H new ATOM 0 HG23 ILE A 36 14.012 3.575 -5.412 1.00 0.00 H new ATOM 0 HD11 ILE A 36 15.975 7.572 -3.740 1.00 0.00 H new ATOM 0 HD12 ILE A 36 16.500 6.960 -5.327 1.00 0.00 H new ATOM 0 HD13 ILE A 36 15.153 8.119 -5.221 1.00 0.00 H new ATOM 552 N LYS A 37 14.377 4.683 -8.977 1.00 0.00 N ATOM 553 CA LYS A 37 14.108 3.671 -9.959 1.00 0.00 C ATOM 554 C LYS A 37 15.454 3.209 -10.521 1.00 0.00 C ATOM 555 O LYS A 37 15.702 2.015 -10.675 1.00 0.00 O ATOM 556 CB LYS A 37 13.154 4.241 -11.054 1.00 0.00 C ATOM 557 CG LYS A 37 13.905 4.510 -12.364 1.00 0.00 C ATOM 558 CD LYS A 37 12.976 5.112 -13.418 1.00 0.00 C ATOM 559 CE LYS A 37 13.789 5.328 -14.698 1.00 0.00 C ATOM 560 NZ LYS A 37 12.924 5.889 -15.772 1.00 0.00 N ATOM 0 H LYS A 37 13.969 5.599 -9.163 1.00 0.00 H new ATOM 0 HA LYS A 37 13.597 2.810 -9.527 1.00 0.00 H new ATOM 0 HB2 LYS A 37 12.343 3.536 -11.236 1.00 0.00 H new ATOM 0 HB3 LYS A 37 12.699 5.165 -10.697 1.00 0.00 H new ATOM 0 HG2 LYS A 37 14.736 5.190 -12.177 1.00 0.00 H new ATOM 0 HG3 LYS A 37 14.332 3.580 -12.740 1.00 0.00 H new ATOM 0 HD2 LYS A 37 12.134 4.446 -13.609 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.562 6.057 -13.066 1.00 0.00 H new ATOM 0 HE2 LYS A 37 14.619 6.006 -14.499 1.00 0.00 H new ATOM 0 HE3 LYS A 37 14.221 4.383 -15.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 13.488 6.030 -16.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.146 5.228 -15.972 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 12.532 6.801 -15.461 1.00 0.00 H new ATOM 574 N GLY A 38 16.322 4.176 -10.786 1.00 0.00 N ATOM 575 CA GLY A 38 17.652 3.884 -11.297 1.00 0.00 C ATOM 576 C GLY A 38 18.476 3.138 -10.261 1.00 0.00 C ATOM 577 O GLY A 38 19.267 2.259 -10.601 1.00 0.00 O ATOM 0 H GLY A 38 16.128 5.169 -10.655 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.574 3.287 -12.205 1.00 0.00 H new ATOM 0 HA3 GLY A 38 18.154 4.813 -11.568 1.00 0.00 H new ATOM 581 N PHE A 39 18.291 3.498 -8.992 1.00 0.00 N ATOM 582 CA PHE A 39 19.028 2.852 -7.922 1.00 0.00 C ATOM 583 C PHE A 39 18.522 1.441 -7.724 1.00 0.00 C ATOM 584 O PHE A 39 19.296 0.488 -7.748 1.00 0.00 O ATOM 585 CB PHE A 39 18.887 3.651 -6.627 1.00 0.00 C ATOM 586 CG PHE A 39 19.808 3.078 -5.578 1.00 0.00 C ATOM 587 CD1 PHE A 39 21.180 3.349 -5.631 1.00 0.00 C ATOM 588 CD2 PHE A 39 19.290 2.283 -4.550 1.00 0.00 C ATOM 589 CE1 PHE A 39 22.034 2.823 -4.655 1.00 0.00 C ATOM 590 CE2 PHE A 39 20.143 1.759 -3.575 1.00 0.00 C ATOM 591 CZ PHE A 39 21.515 2.028 -3.625 1.00 0.00 C ATOM 0 H PHE A 39 17.644 4.225 -8.688 1.00 0.00 H new ATOM 0 HA PHE A 39 20.083 2.813 -8.194 1.00 0.00 H new ATOM 0 HB2 PHE A 39 19.129 4.699 -6.806 1.00 0.00 H new ATOM 0 HB3 PHE A 39 17.855 3.618 -6.277 1.00 0.00 H new ATOM 0 HD1 PHE A 39 21.579 3.963 -6.424 1.00 0.00 H new ATOM 0 HD2 PHE A 39 18.231 2.074 -4.510 1.00 0.00 H new ATOM 0 HE1 PHE A 39 23.093 3.030 -4.696 1.00 0.00 H new ATOM 0 HE2 PHE A 39 19.742 1.145 -2.782 1.00 0.00 H new ATOM 0 HZ PHE A 39 22.173 1.623 -2.870 1.00 0.00 H new ATOM 601 N LYS A 40 17.217 1.311 -7.562 1.00 0.00 N ATOM 602 CA LYS A 40 16.615 0.001 -7.391 1.00 0.00 C ATOM 603 C LYS A 40 16.837 -0.841 -8.630 1.00 0.00 C ATOM 604 O LYS A 40 17.073 -2.034 -8.539 1.00 0.00 O ATOM 605 CB LYS A 40 15.123 0.132 -7.103 1.00 0.00 C ATOM 606 CG LYS A 40 14.915 0.882 -5.786 1.00 0.00 C ATOM 607 CD LYS A 40 15.354 0.023 -4.590 1.00 0.00 C ATOM 608 CE LYS A 40 14.705 0.557 -3.308 1.00 0.00 C ATOM 609 NZ LYS A 40 15.064 -0.324 -2.159 1.00 0.00 N ATOM 0 H LYS A 40 16.559 2.090 -7.545 1.00 0.00 H new ATOM 0 HA LYS A 40 17.089 -0.490 -6.541 1.00 0.00 H new ATOM 0 HB2 LYS A 40 14.631 0.664 -7.917 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.666 -0.856 -7.046 1.00 0.00 H new ATOM 0 HG2 LYS A 40 15.483 1.812 -5.799 1.00 0.00 H new ATOM 0 HG3 LYS A 40 13.864 1.152 -5.679 1.00 0.00 H new ATOM 0 HD2 LYS A 40 15.066 -1.016 -4.750 1.00 0.00 H new ATOM 0 HD3 LYS A 40 16.440 0.041 -4.495 1.00 0.00 H new ATOM 0 HE2 LYS A 40 15.041 1.576 -3.116 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.622 0.595 -3.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 14.517 -0.041 -1.321 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 14.846 -1.312 -2.398 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 16.080 -0.233 -1.956 1.00 0.00 H new ATOM 623 N LYS A 41 16.762 -0.230 -9.789 1.00 0.00 N ATOM 624 CA LYS A 41 16.962 -0.982 -11.008 1.00 0.00 C ATOM 625 C LYS A 41 18.359 -1.584 -11.022 1.00 0.00 C ATOM 626 O LYS A 41 18.566 -2.687 -11.527 1.00 0.00 O ATOM 627 CB LYS A 41 16.755 -0.105 -12.245 1.00 0.00 C ATOM 628 CG LYS A 41 16.930 -0.946 -13.514 1.00 0.00 C ATOM 629 CD LYS A 41 16.682 -0.066 -14.736 1.00 0.00 C ATOM 630 CE LYS A 41 16.838 -0.898 -16.005 1.00 0.00 C ATOM 631 NZ LYS A 41 16.586 -0.030 -17.188 1.00 0.00 N ATOM 0 H LYS A 41 16.568 0.764 -9.915 1.00 0.00 H new ATOM 0 HA LYS A 41 16.222 -1.782 -11.037 1.00 0.00 H new ATOM 0 HB2 LYS A 41 15.759 0.337 -12.226 1.00 0.00 H new ATOM 0 HB3 LYS A 41 17.470 0.718 -12.242 1.00 0.00 H new ATOM 0 HG2 LYS A 41 17.935 -1.366 -13.551 1.00 0.00 H new ATOM 0 HG3 LYS A 41 16.234 -1.785 -13.508 1.00 0.00 H new ATOM 0 HD2 LYS A 41 15.681 0.363 -14.691 1.00 0.00 H new ATOM 0 HD3 LYS A 41 17.385 0.767 -14.746 1.00 0.00 H new ATOM 0 HE2 LYS A 41 17.841 -1.322 -16.056 1.00 0.00 H new ATOM 0 HE3 LYS A 41 16.138 -1.734 -15.996 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 16.690 -0.590 -18.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 15.621 0.354 -17.137 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 17.270 0.753 -17.196 1.00 0.00 H new ATOM 645 N ALA A 42 19.314 -0.849 -10.476 1.00 0.00 N ATOM 646 CA ALA A 42 20.691 -1.315 -10.445 1.00 0.00 C ATOM 647 C ALA A 42 20.836 -2.550 -9.552 1.00 0.00 C ATOM 648 O ALA A 42 21.629 -3.444 -9.853 1.00 0.00 O ATOM 649 CB ALA A 42 21.606 -0.196 -9.939 1.00 0.00 C ATOM 0 H ALA A 42 19.163 0.066 -10.051 1.00 0.00 H new ATOM 0 HA ALA A 42 20.980 -1.593 -11.459 1.00 0.00 H new ATOM 0 HB1 ALA A 42 22.637 -0.550 -9.918 1.00 0.00 H new ATOM 0 HB2 ALA A 42 21.532 0.664 -10.605 1.00 0.00 H new ATOM 0 HB3 ALA A 42 21.302 0.096 -8.934 1.00 0.00 H new ATOM 655 N MET A 43 20.076 -2.603 -8.454 1.00 0.00 N ATOM 656 CA MET A 43 20.138 -3.746 -7.524 1.00 0.00 C ATOM 657 C MET A 43 18.777 -4.412 -7.375 1.00 0.00 C ATOM 658 O MET A 43 18.628 -5.618 -7.576 1.00 0.00 O ATOM 659 CB MET A 43 20.598 -3.281 -6.138 1.00 0.00 C ATOM 660 CG MET A 43 19.771 -2.076 -5.661 1.00 0.00 C ATOM 661 SD MET A 43 20.738 -1.115 -4.472 1.00 0.00 S ATOM 662 CE MET A 43 21.627 -0.097 -5.677 1.00 0.00 C ATOM 0 H MET A 43 19.414 -1.876 -8.184 1.00 0.00 H new ATOM 0 HA MET A 43 20.848 -4.462 -7.939 1.00 0.00 H new ATOM 0 HB2 MET A 43 20.500 -4.099 -5.425 1.00 0.00 H new ATOM 0 HB3 MET A 43 21.654 -3.012 -6.172 1.00 0.00 H new ATOM 0 HG2 MET A 43 19.495 -1.452 -6.511 1.00 0.00 H new ATOM 0 HG3 MET A 43 18.844 -2.417 -5.201 1.00 0.00 H new ATOM 0 HE1 MET A 43 22.523 0.316 -5.214 1.00 0.00 H new ATOM 0 HE2 MET A 43 21.911 -0.710 -6.532 1.00 0.00 H new ATOM 0 HE3 MET A 43 20.983 0.716 -6.012 1.00 0.00 H new ATOM 672 N SER A 44 17.794 -3.612 -7.005 1.00 0.00 N ATOM 673 CA SER A 44 16.438 -4.098 -6.801 1.00 0.00 C ATOM 674 C SER A 44 16.397 -5.124 -5.677 1.00 0.00 C ATOM 675 O SER A 44 17.238 -6.022 -5.605 1.00 0.00 O ATOM 676 CB SER A 44 15.888 -4.715 -8.088 1.00 0.00 C ATOM 677 OG SER A 44 14.469 -4.750 -8.022 1.00 0.00 O ATOM 0 H SER A 44 17.910 -2.612 -6.838 1.00 0.00 H new ATOM 0 HA SER A 44 15.814 -3.248 -6.523 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.209 -4.132 -8.951 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.283 -5.723 -8.220 1.00 0.00 H new ATOM 0 HG SER A 44 14.113 -5.143 -8.846 1.00 0.00 H new ATOM 683 N ASP A 45 15.411 -4.979 -4.799 1.00 0.00 N ATOM 684 CA ASP A 45 15.249 -5.890 -3.669 1.00 0.00 C ATOM 685 C ASP A 45 14.407 -7.096 -4.066 1.00 0.00 C ATOM 686 O ASP A 45 13.423 -6.966 -4.796 1.00 0.00 O ATOM 687 CB ASP A 45 14.590 -5.153 -2.502 1.00 0.00 C ATOM 688 CG ASP A 45 15.548 -4.105 -1.947 1.00 0.00 C ATOM 689 OD1 ASP A 45 16.700 -4.111 -2.349 1.00 0.00 O ATOM 690 OD2 ASP A 45 15.116 -3.310 -1.127 1.00 0.00 O ATOM 0 H ASP A 45 14.711 -4.239 -4.847 1.00 0.00 H new ATOM 0 HA ASP A 45 16.233 -6.244 -3.363 1.00 0.00 H new ATOM 0 HB2 ASP A 45 13.668 -4.676 -2.835 1.00 0.00 H new ATOM 0 HB3 ASP A 45 14.318 -5.861 -1.719 1.00 0.00 H new ATOM 695 N ASP A 46 14.801 -8.270 -3.580 1.00 0.00 N ATOM 696 CA ASP A 46 14.081 -9.505 -3.885 1.00 0.00 C ATOM 697 C ASP A 46 13.001 -9.756 -2.850 1.00 0.00 C ATOM 698 O ASP A 46 12.421 -10.838 -2.781 1.00 0.00 O ATOM 699 CB ASP A 46 15.058 -10.685 -3.917 1.00 0.00 C ATOM 700 CG ASP A 46 15.579 -10.972 -2.510 1.00 0.00 C ATOM 701 OD1 ASP A 46 15.263 -10.204 -1.616 1.00 0.00 O ATOM 702 OD2 ASP A 46 16.285 -11.953 -2.351 1.00 0.00 O ATOM 0 H ASP A 46 15.613 -8.393 -2.975 1.00 0.00 H new ATOM 0 HA ASP A 46 13.611 -9.403 -4.863 1.00 0.00 H new ATOM 0 HB2 ASP A 46 14.560 -11.569 -4.316 1.00 0.00 H new ATOM 0 HB3 ASP A 46 15.891 -10.460 -4.583 1.00 0.00 H new ATOM 707 N GLU A 47 12.743 -8.739 -2.050 1.00 0.00 N ATOM 708 CA GLU A 47 11.729 -8.837 -1.007 1.00 0.00 C ATOM 709 C GLU A 47 11.930 -10.112 -0.191 1.00 0.00 C ATOM 710 O GLU A 47 11.189 -11.083 -0.345 1.00 0.00 O ATOM 711 CB GLU A 47 10.334 -8.846 -1.633 1.00 0.00 C ATOM 712 CG GLU A 47 9.287 -8.566 -0.553 1.00 0.00 C ATOM 713 CD GLU A 47 7.885 -8.733 -1.128 1.00 0.00 C ATOM 714 OE1 GLU A 47 7.523 -7.950 -1.991 1.00 0.00 O ATOM 715 OE2 GLU A 47 7.193 -9.642 -0.699 1.00 0.00 O ATOM 0 H GLU A 47 13.217 -7.837 -2.098 1.00 0.00 H new ATOM 0 HA GLU A 47 11.824 -7.974 -0.348 1.00 0.00 H new ATOM 0 HB2 GLU A 47 10.272 -8.093 -2.419 1.00 0.00 H new ATOM 0 HB3 GLU A 47 10.140 -9.811 -2.101 1.00 0.00 H new ATOM 0 HG2 GLU A 47 9.428 -9.247 0.286 1.00 0.00 H new ATOM 0 HG3 GLU A 47 9.412 -7.554 -0.167 1.00 0.00 H new ATOM 722 N PRO A 48 12.918 -10.125 0.666 1.00 0.00 N ATOM 723 CA PRO A 48 13.230 -11.307 1.523 1.00 0.00 C ATOM 724 C PRO A 48 11.998 -11.825 2.264 1.00 0.00 C ATOM 725 O PRO A 48 11.656 -12.982 2.072 1.00 0.00 O ATOM 726 CB PRO A 48 14.292 -10.775 2.502 1.00 0.00 C ATOM 727 CG PRO A 48 14.937 -9.633 1.784 1.00 0.00 C ATOM 728 CD PRO A 48 13.846 -9.009 0.913 1.00 0.00 C ATOM 0 HA PRO A 48 13.577 -12.159 0.939 1.00 0.00 H new ATOM 0 HB2 PRO A 48 13.839 -10.448 3.438 1.00 0.00 H new ATOM 0 HB3 PRO A 48 15.020 -11.546 2.753 1.00 0.00 H new ATOM 0 HG2 PRO A 48 15.336 -8.905 2.490 1.00 0.00 H new ATOM 0 HG3 PRO A 48 15.772 -9.978 1.175 1.00 0.00 H new ATOM 0 HD2 PRO A 48 13.351 -8.182 1.422 1.00 0.00 H new ATOM 0 HD3 PRO A 48 14.253 -8.613 -0.017 1.00 0.00 H new TER 736 PRO A 48