USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=11 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 164:sc= -1.46! (180deg=-1.93!) USER MOD Single : A 1 MET N :NH3+ 143:sc= 0.212 (180deg=-2.97!) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -5.51! C(o=-5.5!,f=-8.7!) USER MOD Single : A 22 THR OG1 : rot 16:sc= 0.15! 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 103:sc= 0.083 USER MOD Single : A 30 SER OG : rot 180:sc= 0 USER MOD Single : A 35 SER OG : rot 60:sc= 1.04 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 149:sc= -0.582 (180deg=-2.81!) USER MOD Single : A 41 LYS NZ :NH3+ 159:sc= -0.0524 (180deg=-0.51) USER MOD Single : A 43 MET CE :methyl 157:sc= -0.041 (180deg=-1.22) USER MOD Single : A 44 SER OG : rot -46:sc= 0.925 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 10.890 9.191 16.028 1.00 0.00 N ATOM 2 CA MET A 1 9.786 8.304 15.564 1.00 0.00 C ATOM 3 C MET A 1 8.972 7.853 16.768 1.00 0.00 C ATOM 4 O MET A 1 8.591 6.687 16.873 1.00 0.00 O ATOM 5 CB MET A 1 10.378 7.088 14.850 1.00 0.00 C ATOM 6 CG MET A 1 10.961 7.516 13.501 1.00 0.00 C ATOM 7 SD MET A 1 12.462 8.499 13.775 1.00 0.00 S ATOM 8 CE MET A 1 11.820 10.105 13.233 1.00 0.00 C ATOM 0 H1 MET A 1 11.742 9.012 15.458 1.00 0.00 H new ATOM 0 H2 MET A 1 10.604 10.185 15.922 1.00 0.00 H new ATOM 0 H3 MET A 1 11.096 8.995 17.028 1.00 0.00 H new ATOM 0 HA MET A 1 9.140 8.844 14.872 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.155 6.635 15.466 1.00 0.00 H new ATOM 0 HB3 MET A 1 9.608 6.331 14.701 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.193 6.638 12.898 1.00 0.00 H new ATOM 0 HG3 MET A 1 10.228 8.100 12.945 1.00 0.00 H new ATOM 0 HE1 MET A 1 12.482 10.898 13.582 1.00 0.00 H new ATOM 0 HE2 MET A 1 11.769 10.128 12.144 1.00 0.00 H new ATOM 0 HE3 MET A 1 10.823 10.257 13.647 1.00 0.00 H new ATOM 20 N GLY A 2 8.718 8.783 17.678 1.00 0.00 N ATOM 21 CA GLY A 2 7.957 8.479 18.880 1.00 0.00 C ATOM 22 C GLY A 2 6.459 8.469 18.609 1.00 0.00 C ATOM 23 O GLY A 2 5.667 8.884 19.456 1.00 0.00 O ATOM 0 H GLY A 2 9.027 9.752 17.606 1.00 0.00 H new ATOM 0 HA2 GLY A 2 8.263 7.508 19.269 1.00 0.00 H new ATOM 0 HA3 GLY A 2 8.183 9.216 19.650 1.00 0.00 H new ATOM 27 N GLY A 3 6.064 7.995 17.427 1.00 0.00 N ATOM 28 CA GLY A 3 4.648 7.939 17.063 1.00 0.00 C ATOM 29 C GLY A 3 4.452 8.365 15.619 1.00 0.00 C ATOM 30 O GLY A 3 3.362 8.233 15.061 1.00 0.00 O ATOM 0 H GLY A 3 6.700 7.646 16.710 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.270 6.926 17.204 1.00 0.00 H new ATOM 0 HA3 GLY A 3 4.071 8.589 17.721 1.00 0.00 H new ATOM 34 N ILE A 4 5.519 8.880 15.021 1.00 0.00 N ATOM 35 CA ILE A 4 5.474 9.335 13.634 1.00 0.00 C ATOM 36 C ILE A 4 6.064 8.279 12.702 1.00 0.00 C ATOM 37 O ILE A 4 7.244 7.942 12.791 1.00 0.00 O ATOM 38 CB ILE A 4 6.274 10.641 13.491 1.00 0.00 C ATOM 39 CG1 ILE A 4 5.802 11.666 14.561 1.00 0.00 C ATOM 40 CG2 ILE A 4 6.078 11.236 12.075 1.00 0.00 C ATOM 41 CD1 ILE A 4 6.732 11.614 15.765 1.00 0.00 C ATOM 0 H ILE A 4 6.426 8.994 15.473 1.00 0.00 H new ATOM 0 HA ILE A 4 4.433 9.506 13.360 1.00 0.00 H new ATOM 0 HB ILE A 4 7.332 10.425 13.640 1.00 0.00 H new ATOM 0 HG12 ILE A 4 5.794 12.671 14.138 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.781 11.442 14.868 1.00 0.00 H new ATOM 0 HG21 ILE A 4 6.649 12.160 11.986 1.00 0.00 H new ATOM 0 HG22 ILE A 4 6.426 10.522 11.329 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.021 11.446 11.912 1.00 0.00 H new ATOM 0 HD11 ILE A 4 6.399 12.333 16.513 1.00 0.00 H new ATOM 0 HD12 ILE A 4 6.717 10.612 16.193 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.747 11.860 15.452 1.00 0.00 H new ATOM 53 N SER A 5 5.227 7.774 11.798 1.00 0.00 N ATOM 54 CA SER A 5 5.653 6.763 10.829 1.00 0.00 C ATOM 55 C SER A 5 4.943 6.965 9.492 1.00 0.00 C ATOM 56 O SER A 5 5.477 7.605 8.587 1.00 0.00 O ATOM 57 CB SER A 5 5.345 5.361 11.360 1.00 0.00 C ATOM 58 OG SER A 5 6.301 5.014 12.355 1.00 0.00 O ATOM 0 H SER A 5 4.248 8.048 11.715 1.00 0.00 H new ATOM 0 HA SER A 5 6.728 6.868 10.679 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.339 5.331 11.780 1.00 0.00 H new ATOM 0 HB3 SER A 5 5.372 4.637 10.545 1.00 0.00 H new ATOM 0 HG SER A 5 6.105 4.117 12.698 1.00 0.00 H new ATOM 64 N ILE A 6 3.738 6.394 9.371 1.00 0.00 N ATOM 65 CA ILE A 6 2.957 6.493 8.139 1.00 0.00 C ATOM 66 C ILE A 6 1.691 7.338 8.358 1.00 0.00 C ATOM 67 O ILE A 6 1.243 8.041 7.450 1.00 0.00 O ATOM 68 CB ILE A 6 2.598 5.071 7.679 1.00 0.00 C ATOM 69 CG1 ILE A 6 3.802 4.441 6.934 1.00 0.00 C ATOM 70 CG2 ILE A 6 1.357 5.088 6.777 1.00 0.00 C ATOM 71 CD1 ILE A 6 3.829 4.869 5.458 1.00 0.00 C ATOM 0 H ILE A 6 3.286 5.860 10.113 1.00 0.00 H new ATOM 0 HA ILE A 6 3.545 6.991 7.368 1.00 0.00 H new ATOM 0 HB ILE A 6 2.368 4.467 8.557 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.731 4.741 7.419 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.745 3.354 6.999 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.121 4.071 6.463 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.513 5.503 7.328 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.554 5.702 5.898 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.685 4.411 4.962 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.910 4.546 4.969 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.911 5.954 5.395 1.00 0.00 H new ATOM 83 N TRP A 7 1.123 7.260 9.558 1.00 0.00 N ATOM 84 CA TRP A 7 -0.087 8.012 9.873 1.00 0.00 C ATOM 85 C TRP A 7 0.187 9.504 9.775 1.00 0.00 C ATOM 86 O TRP A 7 -0.555 10.228 9.130 1.00 0.00 O ATOM 87 CB TRP A 7 -0.555 7.674 11.305 1.00 0.00 C ATOM 88 CG TRP A 7 -1.406 6.449 11.295 1.00 0.00 C ATOM 89 CD1 TRP A 7 -1.029 5.229 11.733 1.00 0.00 C ATOM 90 CD2 TRP A 7 -2.776 6.322 10.834 1.00 0.00 C ATOM 91 NE1 TRP A 7 -2.092 4.352 11.568 1.00 0.00 N ATOM 92 CE2 TRP A 7 -3.192 4.986 11.013 1.00 0.00 C ATOM 93 CE3 TRP A 7 -3.686 7.237 10.280 1.00 0.00 C ATOM 94 CZ2 TRP A 7 -4.476 4.570 10.653 1.00 0.00 C ATOM 95 CZ3 TRP A 7 -4.974 6.824 9.916 1.00 0.00 C ATOM 96 CH2 TRP A 7 -5.369 5.496 10.102 1.00 0.00 C ATOM 0 H TRP A 7 1.478 6.687 10.324 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.865 7.740 9.160 1.00 0.00 H new ATOM 0 HB2 TRP A 7 0.310 7.519 11.951 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -1.116 8.512 11.719 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -0.062 4.977 12.143 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -2.067 3.365 11.823 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -3.391 8.266 10.134 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.777 3.543 10.799 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.666 7.535 9.489 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -6.364 5.184 9.820 1.00 0.00 H new ATOM 107 N GLN A 8 1.260 9.954 10.399 1.00 0.00 N ATOM 108 CA GLN A 8 1.596 11.365 10.353 1.00 0.00 C ATOM 109 C GLN A 8 1.912 11.767 8.924 1.00 0.00 C ATOM 110 O GLN A 8 1.542 12.850 8.476 1.00 0.00 O ATOM 111 CB GLN A 8 2.797 11.647 11.276 1.00 0.00 C ATOM 112 CG GLN A 8 2.303 11.916 12.700 1.00 0.00 C ATOM 113 CD GLN A 8 1.518 10.716 13.215 1.00 0.00 C ATOM 114 OE1 GLN A 8 0.458 10.388 12.683 1.00 0.00 O ATOM 115 NE2 GLN A 8 1.979 10.039 14.231 1.00 0.00 N ATOM 0 H GLN A 8 1.905 9.374 10.936 1.00 0.00 H new ATOM 0 HA GLN A 8 0.747 11.954 10.702 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.478 10.796 11.272 1.00 0.00 H new ATOM 0 HB3 GLN A 8 3.357 12.506 10.907 1.00 0.00 H new ATOM 0 HG2 GLN A 8 3.150 12.115 13.356 1.00 0.00 H new ATOM 0 HG3 GLN A 8 1.673 12.806 12.713 1.00 0.00 H new ATOM 0 HE21 GLN A 8 2.858 10.313 14.670 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.460 9.236 14.586 1.00 0.00 H new ATOM 124 N LEU A 9 2.580 10.881 8.221 1.00 0.00 N ATOM 125 CA LEU A 9 2.945 11.125 6.840 1.00 0.00 C ATOM 126 C LEU A 9 1.706 11.279 5.971 1.00 0.00 C ATOM 127 O LEU A 9 1.677 12.092 5.049 1.00 0.00 O ATOM 128 CB LEU A 9 3.795 9.964 6.326 1.00 0.00 C ATOM 129 CG LEU A 9 5.251 10.104 6.808 1.00 0.00 C ATOM 130 CD1 LEU A 9 5.966 11.226 6.035 1.00 0.00 C ATOM 131 CD2 LEU A 9 5.280 10.422 8.313 1.00 0.00 C ATOM 0 H LEU A 9 2.884 9.978 8.584 1.00 0.00 H new ATOM 0 HA LEU A 9 3.517 12.052 6.789 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.380 9.019 6.676 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.767 9.940 5.237 1.00 0.00 H new ATOM 0 HG LEU A 9 5.766 9.161 6.626 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.994 11.313 6.387 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.966 10.992 4.970 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.446 12.170 6.199 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.314 10.519 8.645 1.00 0.00 H new ATOM 0 HD22 LEU A 9 4.750 11.357 8.498 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.796 9.616 8.865 1.00 0.00 H new ATOM 143 N LEU A 10 0.706 10.468 6.255 1.00 0.00 N ATOM 144 CA LEU A 10 -0.524 10.486 5.478 1.00 0.00 C ATOM 145 C LEU A 10 -1.230 11.832 5.621 1.00 0.00 C ATOM 146 O LEU A 10 -1.545 12.481 4.624 1.00 0.00 O ATOM 147 CB LEU A 10 -1.444 9.352 5.991 1.00 0.00 C ATOM 148 CG LEU A 10 -1.115 8.022 5.288 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.567 6.845 6.161 1.00 0.00 C ATOM 150 CD2 LEU A 10 -1.863 7.949 3.957 1.00 0.00 C ATOM 0 H LEU A 10 0.718 9.789 7.016 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.292 10.336 4.424 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.323 9.239 7.068 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.487 9.615 5.813 1.00 0.00 H new ATOM 0 HG LEU A 10 -0.039 7.970 5.121 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -1.331 5.907 5.658 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -1.049 6.883 7.119 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.642 6.907 6.327 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -1.630 7.007 3.460 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.936 8.007 4.139 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -1.557 8.780 3.322 1.00 0.00 H new ATOM 162 N ILE A 11 -1.440 12.266 6.848 1.00 0.00 N ATOM 163 CA ILE A 11 -2.074 13.554 7.076 1.00 0.00 C ATOM 164 C ILE A 11 -1.164 14.650 6.567 1.00 0.00 C ATOM 165 O ILE A 11 -1.610 15.581 5.907 1.00 0.00 O ATOM 166 CB ILE A 11 -2.374 13.762 8.569 1.00 0.00 C ATOM 167 CG1 ILE A 11 -3.523 12.832 9.017 1.00 0.00 C ATOM 168 CG2 ILE A 11 -2.771 15.221 8.821 1.00 0.00 C ATOM 169 CD1 ILE A 11 -2.976 11.444 9.334 1.00 0.00 C ATOM 0 H ILE A 11 -1.186 11.756 7.694 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.022 13.584 6.538 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.478 13.524 9.142 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.016 13.247 9.896 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.275 12.765 8.231 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.983 15.363 9.881 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.953 15.877 8.523 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.660 15.462 8.238 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.793 10.794 9.649 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.503 11.027 8.445 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.241 11.517 10.135 1.00 0.00 H new ATOM 181 N ILE A 12 0.114 14.538 6.878 1.00 0.00 N ATOM 182 CA ILE A 12 1.058 15.531 6.448 1.00 0.00 C ATOM 183 C ILE A 12 1.162 15.575 4.938 1.00 0.00 C ATOM 184 O ILE A 12 1.159 16.650 4.352 1.00 0.00 O ATOM 185 CB ILE A 12 2.422 15.226 7.066 1.00 0.00 C ATOM 186 CG1 ILE A 12 2.377 15.532 8.564 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.505 16.057 6.388 1.00 0.00 C ATOM 188 CD1 ILE A 12 3.596 14.919 9.251 1.00 0.00 C ATOM 0 H ILE A 12 0.512 13.773 7.423 1.00 0.00 H new ATOM 0 HA ILE A 12 0.713 16.510 6.781 1.00 0.00 H new ATOM 0 HB ILE A 12 2.658 14.172 6.921 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.361 16.610 8.725 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.462 15.131 9.000 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.472 15.831 6.837 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.534 15.819 5.325 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.284 17.117 6.517 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.561 15.139 10.318 1.00 0.00 H new ATOM 0 HD12 ILE A 12 3.593 13.839 9.103 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.505 15.341 8.823 1.00 0.00 H new ATOM 200 N ALA A 13 1.252 14.412 4.321 1.00 0.00 N ATOM 201 CA ALA A 13 1.371 14.336 2.876 1.00 0.00 C ATOM 202 C ALA A 13 0.116 14.863 2.198 1.00 0.00 C ATOM 203 O ALA A 13 0.196 15.540 1.179 1.00 0.00 O ATOM 204 CB ALA A 13 1.627 12.887 2.461 1.00 0.00 C ATOM 0 H ALA A 13 1.245 13.509 4.795 1.00 0.00 H new ATOM 0 HA ALA A 13 2.209 14.958 2.561 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.716 12.830 1.376 1.00 0.00 H new ATOM 0 HB2 ALA A 13 2.551 12.535 2.920 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.797 12.262 2.790 1.00 0.00 H new ATOM 210 N VAL A 14 -1.040 14.565 2.766 1.00 0.00 N ATOM 211 CA VAL A 14 -2.289 15.029 2.187 1.00 0.00 C ATOM 212 C VAL A 14 -2.399 16.534 2.297 1.00 0.00 C ATOM 213 O VAL A 14 -2.793 17.189 1.347 1.00 0.00 O ATOM 214 CB VAL A 14 -3.469 14.340 2.884 1.00 0.00 C ATOM 215 CG1 VAL A 14 -4.786 14.972 2.422 1.00 0.00 C ATOM 216 CG2 VAL A 14 -3.465 12.840 2.535 1.00 0.00 C ATOM 0 H VAL A 14 -1.140 14.011 3.617 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.309 14.770 1.128 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.373 14.463 3.963 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.621 14.479 2.920 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.789 16.033 2.674 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.887 14.855 1.343 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.303 12.349 3.030 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.558 12.717 1.456 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.531 12.391 2.872 1.00 0.00 H new ATOM 226 N ILE A 15 -2.037 17.074 3.447 1.00 0.00 N ATOM 227 CA ILE A 15 -2.090 18.507 3.660 1.00 0.00 C ATOM 228 C ILE A 15 -1.100 19.192 2.781 1.00 0.00 C ATOM 229 O ILE A 15 -1.396 20.219 2.189 1.00 0.00 O ATOM 230 CB ILE A 15 -1.810 18.842 5.111 1.00 0.00 C ATOM 231 CG1 ILE A 15 -2.950 18.288 5.946 1.00 0.00 C ATOM 232 CG2 ILE A 15 -1.746 20.362 5.298 1.00 0.00 C ATOM 233 CD1 ILE A 15 -2.596 18.369 7.427 1.00 0.00 C ATOM 0 H ILE A 15 -1.703 16.539 4.249 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.092 18.855 3.410 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.857 18.410 5.415 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.863 18.851 5.750 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.147 17.253 5.666 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.544 20.592 6.344 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -0.950 20.772 4.677 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.698 20.805 5.006 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.419 17.970 8.020 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.695 17.786 7.618 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.421 19.409 7.703 1.00 0.00 H new ATOM 245 N VAL A 16 0.077 18.618 2.716 1.00 0.00 N ATOM 246 CA VAL A 16 1.133 19.187 1.929 1.00 0.00 C ATOM 247 C VAL A 16 0.762 19.189 0.495 1.00 0.00 C ATOM 248 O VAL A 16 1.037 20.144 -0.202 1.00 0.00 O ATOM 249 CB VAL A 16 2.426 18.360 2.156 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.266 18.231 0.878 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.290 19.015 3.223 1.00 0.00 C ATOM 0 H VAL A 16 0.324 17.755 3.201 1.00 0.00 H new ATOM 0 HA VAL A 16 1.303 20.220 2.233 1.00 0.00 H new ATOM 0 HB VAL A 16 2.107 17.366 2.470 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.160 17.644 1.088 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.679 17.734 0.105 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.556 19.223 0.532 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.194 18.424 3.372 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.562 20.021 2.904 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.734 19.070 4.159 1.00 0.00 H new ATOM 261 N VAL A 17 0.182 18.131 0.031 1.00 0.00 N ATOM 262 CA VAL A 17 -0.120 18.083 -1.359 1.00 0.00 C ATOM 263 C VAL A 17 -1.158 19.103 -1.765 1.00 0.00 C ATOM 264 O VAL A 17 -0.985 19.819 -2.745 1.00 0.00 O ATOM 265 CB VAL A 17 -0.539 16.660 -1.743 1.00 0.00 C ATOM 266 CG1 VAL A 17 -0.821 16.624 -3.219 1.00 0.00 C ATOM 267 CG2 VAL A 17 0.594 15.659 -1.451 1.00 0.00 C ATOM 0 H VAL A 17 -0.085 17.311 0.576 1.00 0.00 H new ATOM 0 HA VAL A 17 0.782 18.348 -1.910 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.420 16.387 -1.162 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.121 15.617 -3.508 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.624 17.323 -3.453 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.077 16.907 -3.768 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.274 14.655 -1.731 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.478 15.932 -2.027 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.833 15.680 -0.388 1.00 0.00 H new ATOM 277 N LEU A 18 -2.201 19.222 -1.013 1.00 0.00 N ATOM 278 CA LEU A 18 -3.217 20.201 -1.344 1.00 0.00 C ATOM 279 C LEU A 18 -2.703 21.598 -1.055 1.00 0.00 C ATOM 280 O LEU A 18 -2.900 22.524 -1.839 1.00 0.00 O ATOM 281 CB LEU A 18 -4.519 19.897 -0.611 1.00 0.00 C ATOM 282 CG LEU A 18 -4.238 19.614 0.885 1.00 0.00 C ATOM 283 CD1 LEU A 18 -4.484 20.867 1.712 1.00 0.00 C ATOM 284 CD2 LEU A 18 -5.127 18.457 1.351 1.00 0.00 C ATOM 0 H LEU A 18 -2.383 18.670 -0.175 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.438 20.146 -2.410 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.204 20.740 -0.707 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.008 19.036 -1.066 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.194 19.330 1.019 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.283 20.655 2.762 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -3.824 21.664 1.370 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.522 21.181 1.597 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.935 18.252 2.404 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.175 18.727 1.219 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.905 17.567 0.762 1.00 0.00 H new ATOM 296 N LEU A 19 -2.051 21.726 0.086 1.00 0.00 N ATOM 297 CA LEU A 19 -1.503 22.995 0.515 1.00 0.00 C ATOM 298 C LEU A 19 -0.409 23.451 -0.445 1.00 0.00 C ATOM 299 O LEU A 19 -0.339 24.625 -0.811 1.00 0.00 O ATOM 300 CB LEU A 19 -0.925 22.794 1.915 1.00 0.00 C ATOM 301 CG LEU A 19 -0.227 24.048 2.446 1.00 0.00 C ATOM 302 CD1 LEU A 19 1.167 24.231 1.795 1.00 0.00 C ATOM 303 CD2 LEU A 19 -1.085 25.293 2.198 1.00 0.00 C ATOM 0 H LEU A 19 -1.888 20.957 0.736 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.278 23.762 0.525 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.726 22.511 2.598 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.215 21.967 1.896 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.092 23.919 3.520 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.639 25.130 2.192 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.790 23.365 2.019 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.054 24.327 0.715 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -0.570 26.173 2.583 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.254 25.411 1.128 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.043 25.182 2.706 1.00 0.00 H new ATOM 315 N PHE A 20 0.436 22.531 -0.883 1.00 0.00 N ATOM 316 CA PHE A 20 1.481 22.924 -1.818 1.00 0.00 C ATOM 317 C PHE A 20 0.845 23.277 -3.147 1.00 0.00 C ATOM 318 O PHE A 20 1.287 24.195 -3.836 1.00 0.00 O ATOM 319 CB PHE A 20 2.563 21.839 -2.005 1.00 0.00 C ATOM 320 CG PHE A 20 3.737 22.126 -1.087 1.00 0.00 C ATOM 321 CD1 PHE A 20 3.682 21.818 0.277 1.00 0.00 C ATOM 322 CD2 PHE A 20 4.884 22.710 -1.616 1.00 0.00 C ATOM 323 CE1 PHE A 20 4.780 22.095 1.101 1.00 0.00 C ATOM 324 CE2 PHE A 20 5.981 22.990 -0.799 1.00 0.00 C ATOM 325 CZ PHE A 20 5.931 22.677 0.564 1.00 0.00 C ATOM 0 H PHE A 20 0.424 21.545 -0.620 1.00 0.00 H new ATOM 0 HA PHE A 20 1.993 23.791 -1.400 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.148 20.856 -1.784 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.896 21.819 -3.043 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.794 21.367 0.694 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.926 22.949 -2.668 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.737 21.858 2.154 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.866 23.447 -1.218 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.780 22.885 1.199 1.00 0.00 H new ATOM 335 N GLY A 21 -0.201 22.547 -3.492 1.00 0.00 N ATOM 336 CA GLY A 21 -0.908 22.794 -4.751 1.00 0.00 C ATOM 337 C GLY A 21 -0.427 21.837 -5.819 1.00 0.00 C ATOM 338 O GLY A 21 -0.738 21.988 -6.997 1.00 0.00 O ATOM 0 H GLY A 21 -0.582 21.785 -2.930 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.981 22.675 -4.603 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.743 23.822 -5.073 1.00 0.00 H new ATOM 342 N THR A 22 0.314 20.841 -5.371 1.00 0.00 N ATOM 343 CA THR A 22 0.830 19.811 -6.254 1.00 0.00 C ATOM 344 C THR A 22 1.638 20.380 -7.391 1.00 0.00 C ATOM 345 O THR A 22 1.226 20.332 -8.551 1.00 0.00 O ATOM 346 CB THR A 22 -0.334 18.999 -6.795 1.00 0.00 C ATOM 347 OG1 THR A 22 -1.123 19.804 -7.657 1.00 0.00 O ATOM 348 CG2 THR A 22 -1.178 18.519 -5.609 1.00 0.00 C ATOM 0 H THR A 22 0.574 20.723 -4.392 1.00 0.00 H new ATOM 0 HA THR A 22 1.502 19.176 -5.677 1.00 0.00 H new ATOM 0 HB THR A 22 0.035 18.144 -7.361 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.619 20.607 -7.907 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.021 17.933 -5.976 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.565 17.902 -4.952 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.549 19.381 -5.054 1.00 0.00 H new ATOM 356 N LYS A 23 2.805 20.914 -7.058 1.00 0.00 N ATOM 357 CA LYS A 23 3.678 21.488 -8.063 1.00 0.00 C ATOM 358 C LYS A 23 5.134 21.140 -7.780 1.00 0.00 C ATOM 359 O LYS A 23 5.959 21.100 -8.691 1.00 0.00 O ATOM 360 CB LYS A 23 3.480 23.010 -8.092 1.00 0.00 C ATOM 361 CG LYS A 23 2.228 23.346 -8.907 1.00 0.00 C ATOM 362 CD LYS A 23 1.944 24.852 -8.826 1.00 0.00 C ATOM 363 CE LYS A 23 2.896 25.621 -9.751 1.00 0.00 C ATOM 364 NZ LYS A 23 2.454 27.039 -9.841 1.00 0.00 N ATOM 0 H LYS A 23 3.164 20.960 -6.105 1.00 0.00 H new ATOM 0 HA LYS A 23 3.424 21.072 -9.038 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.380 23.394 -7.077 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.353 23.493 -8.531 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.369 23.048 -9.946 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.374 22.785 -8.527 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.910 25.050 -9.110 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.065 25.198 -7.799 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.915 25.569 -9.368 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.905 25.167 -10.742 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.097 27.564 -10.467 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.488 27.078 -10.225 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 2.467 27.468 -8.894 1.00 0.00 H new ATOM 378 N LYS A 24 5.443 20.882 -6.516 1.00 0.00 N ATOM 379 CA LYS A 24 6.804 20.531 -6.131 1.00 0.00 C ATOM 380 C LYS A 24 7.042 19.038 -6.296 1.00 0.00 C ATOM 381 O LYS A 24 7.991 18.625 -6.943 1.00 0.00 O ATOM 382 CB LYS A 24 7.045 20.938 -4.668 1.00 0.00 C ATOM 383 CG LYS A 24 7.399 22.441 -4.589 1.00 0.00 C ATOM 384 CD LYS A 24 8.926 22.638 -4.597 1.00 0.00 C ATOM 385 CE LYS A 24 9.484 22.468 -3.178 1.00 0.00 C ATOM 386 NZ LYS A 24 10.952 22.712 -3.188 1.00 0.00 N ATOM 0 H LYS A 24 4.776 20.909 -5.745 1.00 0.00 H new ATOM 0 HA LYS A 24 7.499 21.064 -6.779 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.154 20.734 -4.074 1.00 0.00 H new ATOM 0 HB3 LYS A 24 7.854 20.343 -4.245 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.954 22.970 -5.432 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.976 22.873 -3.682 1.00 0.00 H new ATOM 0 HD2 LYS A 24 9.391 21.916 -5.268 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.171 23.630 -4.977 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.994 23.164 -2.497 1.00 0.00 H new ATOM 0 HE3 LYS A 24 9.274 21.463 -2.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 11.330 22.597 -2.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 11.413 22.031 -3.825 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 11.141 23.679 -3.520 1.00 0.00 H new ATOM 400 N LEU A 25 6.172 18.247 -5.698 1.00 0.00 N ATOM 401 CA LEU A 25 6.293 16.798 -5.756 1.00 0.00 C ATOM 402 C LEU A 25 6.408 16.332 -7.182 1.00 0.00 C ATOM 403 O LEU A 25 7.113 15.386 -7.495 1.00 0.00 O ATOM 404 CB LEU A 25 5.087 16.129 -5.112 1.00 0.00 C ATOM 405 CG LEU A 25 4.498 17.075 -4.037 1.00 0.00 C ATOM 406 CD1 LEU A 25 3.421 17.955 -4.658 1.00 0.00 C ATOM 407 CD2 LEU A 25 3.868 16.284 -2.901 1.00 0.00 C ATOM 0 H LEU A 25 5.370 18.582 -5.164 1.00 0.00 H new ATOM 0 HA LEU A 25 7.194 16.520 -5.209 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.334 15.903 -5.867 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.379 15.181 -4.660 1.00 0.00 H new ATOM 0 HG LEU A 25 5.313 17.684 -3.646 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.010 18.619 -3.897 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.856 18.549 -5.462 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.626 17.328 -5.060 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.462 16.972 -2.160 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.066 15.659 -3.294 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.624 15.653 -2.434 1.00 0.00 H new ATOM 419 N GLY A 26 5.679 16.995 -8.039 1.00 0.00 N ATOM 420 CA GLY A 26 5.672 16.624 -9.428 1.00 0.00 C ATOM 421 C GLY A 26 6.973 17.040 -10.096 1.00 0.00 C ATOM 422 O GLY A 26 7.385 16.457 -11.101 1.00 0.00 O ATOM 0 H GLY A 26 5.086 17.790 -7.802 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.536 15.547 -9.522 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.830 17.097 -9.933 1.00 0.00 H new ATOM 426 N SER A 27 7.616 18.056 -9.535 1.00 0.00 N ATOM 427 CA SER A 27 8.870 18.562 -10.081 1.00 0.00 C ATOM 428 C SER A 27 10.082 17.920 -9.425 1.00 0.00 C ATOM 429 O SER A 27 11.072 17.626 -10.097 1.00 0.00 O ATOM 430 CB SER A 27 8.935 20.082 -9.912 1.00 0.00 C ATOM 431 OG SER A 27 8.121 20.695 -10.903 1.00 0.00 O ATOM 0 H SER A 27 7.290 18.546 -8.702 1.00 0.00 H new ATOM 0 HA SER A 27 8.893 18.304 -11.140 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.593 20.365 -8.917 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.965 20.427 -10.005 1.00 0.00 H new ATOM 0 HG SER A 27 7.277 20.985 -10.499 1.00 0.00 H new ATOM 437 N ILE A 28 10.022 17.715 -8.117 1.00 0.00 N ATOM 438 CA ILE A 28 11.144 17.126 -7.405 1.00 0.00 C ATOM 439 C ILE A 28 10.955 15.622 -7.289 1.00 0.00 C ATOM 440 O ILE A 28 11.910 14.857 -7.339 1.00 0.00 O ATOM 441 CB ILE A 28 11.251 17.774 -6.016 1.00 0.00 C ATOM 442 CG1 ILE A 28 10.172 17.219 -5.077 1.00 0.00 C ATOM 443 CG2 ILE A 28 11.089 19.293 -6.148 1.00 0.00 C ATOM 444 CD1 ILE A 28 10.152 18.015 -3.771 1.00 0.00 C ATOM 0 H ILE A 28 9.218 17.945 -7.534 1.00 0.00 H new ATOM 0 HA ILE A 28 12.068 17.308 -7.953 1.00 0.00 H new ATOM 0 HB ILE A 28 12.230 17.543 -5.595 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.196 17.273 -5.560 1.00 0.00 H new ATOM 0 HG13 ILE A 28 10.367 16.167 -4.868 1.00 0.00 H new ATOM 0 HG21 ILE A 28 11.165 19.754 -5.163 1.00 0.00 H new ATOM 0 HG22 ILE A 28 11.873 19.688 -6.795 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.114 19.519 -6.580 1.00 0.00 H new ATOM 0 HD11 ILE A 28 9.383 17.613 -3.112 1.00 0.00 H new ATOM 0 HD12 ILE A 28 11.124 17.939 -3.283 1.00 0.00 H new ATOM 0 HD13 ILE A 28 9.935 19.061 -3.986 1.00 0.00 H new ATOM 456 N GLY A 29 9.705 15.217 -7.137 1.00 0.00 N ATOM 457 CA GLY A 29 9.383 13.804 -7.011 1.00 0.00 C ATOM 458 C GLY A 29 9.717 13.061 -8.299 1.00 0.00 C ATOM 459 O GLY A 29 9.976 11.862 -8.284 1.00 0.00 O ATOM 0 H GLY A 29 8.900 15.842 -7.098 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.940 13.371 -6.180 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.324 13.686 -6.781 1.00 0.00 H new ATOM 463 N SER A 30 9.700 13.783 -9.413 1.00 0.00 N ATOM 464 CA SER A 30 9.996 13.176 -10.705 1.00 0.00 C ATOM 465 C SER A 30 11.432 12.679 -10.776 1.00 0.00 C ATOM 466 O SER A 30 11.694 11.583 -11.273 1.00 0.00 O ATOM 467 CB SER A 30 9.750 14.182 -11.832 1.00 0.00 C ATOM 468 OG SER A 30 10.019 13.563 -13.082 1.00 0.00 O ATOM 0 H SER A 30 9.487 14.780 -9.449 1.00 0.00 H new ATOM 0 HA SER A 30 9.331 12.320 -10.823 1.00 0.00 H new ATOM 0 HB2 SER A 30 8.719 14.534 -11.802 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.389 15.055 -11.701 1.00 0.00 H new ATOM 0 HG SER A 30 9.861 14.205 -13.806 1.00 0.00 H new ATOM 474 N ASP A 31 12.358 13.481 -10.279 1.00 0.00 N ATOM 475 CA ASP A 31 13.755 13.099 -10.292 1.00 0.00 C ATOM 476 C ASP A 31 14.014 12.081 -9.203 1.00 0.00 C ATOM 477 O ASP A 31 14.746 11.113 -9.394 1.00 0.00 O ATOM 478 CB ASP A 31 14.631 14.330 -10.083 1.00 0.00 C ATOM 479 CG ASP A 31 14.564 15.217 -11.321 1.00 0.00 C ATOM 480 OD1 ASP A 31 14.075 14.746 -12.336 1.00 0.00 O ATOM 481 OD2 ASP A 31 14.996 16.355 -11.239 1.00 0.00 O ATOM 0 H ASP A 31 12.168 14.394 -9.865 1.00 0.00 H new ATOM 0 HA ASP A 31 13.999 12.655 -11.257 1.00 0.00 H new ATOM 0 HB2 ASP A 31 14.295 14.884 -9.207 1.00 0.00 H new ATOM 0 HB3 ASP A 31 15.661 14.029 -9.894 1.00 0.00 H new ATOM 486 N LEU A 32 13.402 12.321 -8.054 1.00 0.00 N ATOM 487 CA LEU A 32 13.558 11.432 -6.921 1.00 0.00 C ATOM 488 C LEU A 32 12.898 10.088 -7.171 1.00 0.00 C ATOM 489 O LEU A 32 13.485 9.042 -6.912 1.00 0.00 O ATOM 490 CB LEU A 32 12.955 12.090 -5.672 1.00 0.00 C ATOM 491 CG LEU A 32 14.006 12.938 -4.965 1.00 0.00 C ATOM 492 CD1 LEU A 32 14.706 13.880 -5.956 1.00 0.00 C ATOM 493 CD2 LEU A 32 13.336 13.749 -3.850 1.00 0.00 C ATOM 0 H LEU A 32 12.795 13.123 -7.885 1.00 0.00 H new ATOM 0 HA LEU A 32 14.623 11.253 -6.769 1.00 0.00 H new ATOM 0 HB2 LEU A 32 12.105 12.711 -5.954 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.579 11.324 -4.994 1.00 0.00 H new ATOM 0 HG LEU A 32 14.761 12.279 -4.536 1.00 0.00 H new ATOM 0 HD11 LEU A 32 15.451 14.475 -5.428 1.00 0.00 H new ATOM 0 HD12 LEU A 32 15.195 13.292 -6.733 1.00 0.00 H new ATOM 0 HD13 LEU A 32 13.969 14.542 -6.411 1.00 0.00 H new ATOM 0 HD21 LEU A 32 14.085 14.357 -3.342 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.573 14.398 -4.280 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.873 13.070 -3.134 1.00 0.00 H new ATOM 505 N GLY A 33 11.681 10.118 -7.667 1.00 0.00 N ATOM 506 CA GLY A 33 10.976 8.882 -7.917 1.00 0.00 C ATOM 507 C GLY A 33 11.723 8.060 -8.943 1.00 0.00 C ATOM 508 O GLY A 33 11.901 6.854 -8.784 1.00 0.00 O ATOM 0 H GLY A 33 11.167 10.967 -7.901 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.875 8.317 -6.990 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.968 9.094 -8.273 1.00 0.00 H new ATOM 512 N ALA A 34 12.177 8.727 -9.992 1.00 0.00 N ATOM 513 CA ALA A 34 12.925 8.052 -11.031 1.00 0.00 C ATOM 514 C ALA A 34 14.308 7.658 -10.533 1.00 0.00 C ATOM 515 O ALA A 34 14.805 6.579 -10.844 1.00 0.00 O ATOM 516 CB ALA A 34 13.058 8.943 -12.261 1.00 0.00 C ATOM 0 H ALA A 34 12.040 9.727 -10.143 1.00 0.00 H new ATOM 0 HA ALA A 34 12.379 7.149 -11.303 1.00 0.00 H new ATOM 0 HB1 ALA A 34 13.623 8.418 -13.031 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.066 9.188 -12.642 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.579 9.861 -11.990 1.00 0.00 H new ATOM 522 N SER A 35 14.936 8.544 -9.771 1.00 0.00 N ATOM 523 CA SER A 35 16.271 8.265 -9.257 1.00 0.00 C ATOM 524 C SER A 35 16.250 7.075 -8.310 1.00 0.00 C ATOM 525 O SER A 35 17.151 6.236 -8.330 1.00 0.00 O ATOM 526 CB SER A 35 16.830 9.499 -8.549 1.00 0.00 C ATOM 527 OG SER A 35 17.081 10.514 -9.511 1.00 0.00 O ATOM 0 H SER A 35 14.550 9.448 -9.498 1.00 0.00 H new ATOM 0 HA SER A 35 16.918 8.017 -10.098 1.00 0.00 H new ATOM 0 HB2 SER A 35 16.122 9.856 -7.801 1.00 0.00 H new ATOM 0 HB3 SER A 35 17.750 9.245 -8.021 1.00 0.00 H new ATOM 0 HG SER A 35 16.247 10.740 -9.973 1.00 0.00 H new ATOM 533 N ILE A 36 15.224 7.020 -7.480 1.00 0.00 N ATOM 534 CA ILE A 36 15.082 5.945 -6.512 1.00 0.00 C ATOM 535 C ILE A 36 14.805 4.641 -7.210 1.00 0.00 C ATOM 536 O ILE A 36 15.334 3.602 -6.835 1.00 0.00 O ATOM 537 CB ILE A 36 13.950 6.289 -5.520 1.00 0.00 C ATOM 538 CG1 ILE A 36 14.518 7.062 -4.320 1.00 0.00 C ATOM 539 CG2 ILE A 36 13.254 5.019 -5.004 1.00 0.00 C ATOM 540 CD1 ILE A 36 15.051 8.428 -4.742 1.00 0.00 C ATOM 0 H ILE A 36 14.473 7.710 -7.456 1.00 0.00 H new ATOM 0 HA ILE A 36 16.014 5.836 -5.958 1.00 0.00 H new ATOM 0 HB ILE A 36 13.221 6.901 -6.052 1.00 0.00 H new ATOM 0 HG12 ILE A 36 13.741 7.190 -3.566 1.00 0.00 H new ATOM 0 HG13 ILE A 36 15.318 6.484 -3.858 1.00 0.00 H new ATOM 0 HG21 ILE A 36 12.462 5.295 -4.308 1.00 0.00 H new ATOM 0 HG22 ILE A 36 12.825 4.473 -5.844 1.00 0.00 H new ATOM 0 HG23 ILE A 36 13.981 4.387 -4.494 1.00 0.00 H new ATOM 0 HD11 ILE A 36 15.446 8.950 -3.870 1.00 0.00 H new ATOM 0 HD12 ILE A 36 15.845 8.297 -5.477 1.00 0.00 H new ATOM 0 HD13 ILE A 36 14.243 9.014 -5.181 1.00 0.00 H new ATOM 552 N LYS A 37 13.965 4.687 -8.212 1.00 0.00 N ATOM 553 CA LYS A 37 13.645 3.473 -8.907 1.00 0.00 C ATOM 554 C LYS A 37 14.948 2.917 -9.484 1.00 0.00 C ATOM 555 O LYS A 37 15.226 1.726 -9.388 1.00 0.00 O ATOM 556 CB LYS A 37 12.572 3.759 -10.004 1.00 0.00 C ATOM 557 CG LYS A 37 13.199 3.756 -11.405 1.00 0.00 C ATOM 558 CD LYS A 37 12.162 4.103 -12.466 1.00 0.00 C ATOM 559 CE LYS A 37 12.854 4.069 -13.835 1.00 0.00 C ATOM 560 NZ LYS A 37 11.878 4.379 -14.917 1.00 0.00 N ATOM 0 H LYS A 37 13.503 5.529 -8.556 1.00 0.00 H new ATOM 0 HA LYS A 37 13.211 2.728 -8.240 1.00 0.00 H new ATOM 0 HB2 LYS A 37 11.785 3.006 -9.953 1.00 0.00 H new ATOM 0 HB3 LYS A 37 12.102 4.724 -9.815 1.00 0.00 H new ATOM 0 HG2 LYS A 37 14.018 4.474 -11.443 1.00 0.00 H new ATOM 0 HG3 LYS A 37 13.625 2.775 -11.615 1.00 0.00 H new ATOM 0 HD2 LYS A 37 11.336 3.392 -12.439 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.739 5.090 -12.277 1.00 0.00 H new ATOM 0 HE2 LYS A 37 13.671 4.791 -13.855 1.00 0.00 H new ATOM 0 HE3 LYS A 37 13.293 3.086 -14.003 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 12.361 4.352 -15.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 11.113 3.675 -14.907 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.478 5.327 -14.763 1.00 0.00 H new ATOM 574 N GLY A 38 15.746 3.808 -10.050 1.00 0.00 N ATOM 575 CA GLY A 38 17.023 3.424 -10.616 1.00 0.00 C ATOM 576 C GLY A 38 18.000 3.034 -9.517 1.00 0.00 C ATOM 577 O GLY A 38 18.810 2.126 -9.689 1.00 0.00 O ATOM 0 H GLY A 38 15.529 4.802 -10.128 1.00 0.00 H new ATOM 0 HA2 GLY A 38 16.886 2.588 -11.302 1.00 0.00 H new ATOM 0 HA3 GLY A 38 17.432 4.250 -11.198 1.00 0.00 H new ATOM 581 N PHE A 39 17.932 3.740 -8.388 1.00 0.00 N ATOM 582 CA PHE A 39 18.839 3.460 -7.289 1.00 0.00 C ATOM 583 C PHE A 39 18.487 2.148 -6.621 1.00 0.00 C ATOM 584 O PHE A 39 19.346 1.290 -6.423 1.00 0.00 O ATOM 585 CB PHE A 39 18.794 4.607 -6.280 1.00 0.00 C ATOM 586 CG PHE A 39 19.977 4.524 -5.343 1.00 0.00 C ATOM 587 CD1 PHE A 39 21.277 4.655 -5.848 1.00 0.00 C ATOM 588 CD2 PHE A 39 19.776 4.317 -3.973 1.00 0.00 C ATOM 589 CE1 PHE A 39 22.374 4.579 -4.985 1.00 0.00 C ATOM 590 CE2 PHE A 39 20.874 4.240 -3.110 1.00 0.00 C ATOM 591 CZ PHE A 39 22.173 4.369 -3.616 1.00 0.00 C ATOM 0 H PHE A 39 17.269 4.496 -8.217 1.00 0.00 H new ATOM 0 HA PHE A 39 19.852 3.373 -7.683 1.00 0.00 H new ATOM 0 HB2 PHE A 39 18.802 5.563 -6.804 1.00 0.00 H new ATOM 0 HB3 PHE A 39 17.866 4.564 -5.710 1.00 0.00 H new ATOM 0 HD1 PHE A 39 21.432 4.815 -6.905 1.00 0.00 H new ATOM 0 HD2 PHE A 39 18.774 4.217 -3.583 1.00 0.00 H new ATOM 0 HE1 PHE A 39 23.376 4.682 -5.374 1.00 0.00 H new ATOM 0 HE2 PHE A 39 20.720 4.081 -2.053 1.00 0.00 H new ATOM 0 HZ PHE A 39 23.020 4.306 -2.949 1.00 0.00 H new ATOM 601 N LYS A 40 17.218 1.981 -6.297 1.00 0.00 N ATOM 602 CA LYS A 40 16.773 0.751 -5.676 1.00 0.00 C ATOM 603 C LYS A 40 16.893 -0.405 -6.645 1.00 0.00 C ATOM 604 O LYS A 40 17.272 -1.509 -6.261 1.00 0.00 O ATOM 605 CB LYS A 40 15.330 0.907 -5.186 1.00 0.00 C ATOM 606 CG LYS A 40 15.324 1.547 -3.798 1.00 0.00 C ATOM 607 CD LYS A 40 16.235 2.787 -3.753 1.00 0.00 C ATOM 608 CE LYS A 40 15.865 3.649 -2.541 1.00 0.00 C ATOM 609 NZ LYS A 40 16.708 4.879 -2.525 1.00 0.00 N ATOM 0 H LYS A 40 16.486 2.674 -6.452 1.00 0.00 H new ATOM 0 HA LYS A 40 17.409 0.536 -4.817 1.00 0.00 H new ATOM 0 HB2 LYS A 40 14.763 1.524 -5.884 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.841 -0.066 -5.150 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.306 1.830 -3.530 1.00 0.00 H new ATOM 0 HG3 LYS A 40 15.658 0.820 -3.058 1.00 0.00 H new ATOM 0 HD2 LYS A 40 17.280 2.482 -3.690 1.00 0.00 H new ATOM 0 HD3 LYS A 40 16.126 3.365 -4.671 1.00 0.00 H new ATOM 0 HE2 LYS A 40 14.810 3.920 -2.583 1.00 0.00 H new ATOM 0 HE3 LYS A 40 16.012 3.083 -1.621 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 16.173 5.661 -2.096 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 17.569 4.703 -1.969 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 16.971 5.132 -3.499 1.00 0.00 H new ATOM 623 N LYS A 41 16.575 -0.153 -7.898 1.00 0.00 N ATOM 624 CA LYS A 41 16.667 -1.203 -8.885 1.00 0.00 C ATOM 625 C LYS A 41 18.105 -1.683 -8.996 1.00 0.00 C ATOM 626 O LYS A 41 18.366 -2.871 -9.183 1.00 0.00 O ATOM 627 CB LYS A 41 16.155 -0.727 -10.248 1.00 0.00 C ATOM 628 CG LYS A 41 16.262 -1.860 -11.274 1.00 0.00 C ATOM 629 CD LYS A 41 15.708 -1.375 -12.612 1.00 0.00 C ATOM 630 CE LYS A 41 15.804 -2.498 -13.645 1.00 0.00 C ATOM 631 NZ LYS A 41 14.943 -3.638 -13.220 1.00 0.00 N ATOM 0 H LYS A 41 16.257 0.750 -8.250 1.00 0.00 H new ATOM 0 HA LYS A 41 16.037 -2.033 -8.564 1.00 0.00 H new ATOM 0 HB2 LYS A 41 15.119 -0.400 -10.162 1.00 0.00 H new ATOM 0 HB3 LYS A 41 16.734 0.134 -10.583 1.00 0.00 H new ATOM 0 HG2 LYS A 41 17.301 -2.169 -11.387 1.00 0.00 H new ATOM 0 HG3 LYS A 41 15.706 -2.732 -10.931 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.670 -1.062 -12.495 1.00 0.00 H new ATOM 0 HD3 LYS A 41 16.267 -0.504 -12.954 1.00 0.00 H new ATOM 0 HE2 LYS A 41 15.489 -2.135 -14.623 1.00 0.00 H new ATOM 0 HE3 LYS A 41 16.838 -2.827 -13.745 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.719 -4.231 -14.045 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 15.447 -4.208 -12.511 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 14.061 -3.272 -12.807 1.00 0.00 H new ATOM 645 N ALA A 42 19.032 -0.747 -8.873 1.00 0.00 N ATOM 646 CA ALA A 42 20.449 -1.079 -8.955 1.00 0.00 C ATOM 647 C ALA A 42 20.876 -1.905 -7.743 1.00 0.00 C ATOM 648 O ALA A 42 21.719 -2.797 -7.846 1.00 0.00 O ATOM 649 CB ALA A 42 21.279 0.205 -9.037 1.00 0.00 C ATOM 0 H ALA A 42 18.834 0.241 -8.717 1.00 0.00 H new ATOM 0 HA ALA A 42 20.619 -1.672 -9.853 1.00 0.00 H new ATOM 0 HB1 ALA A 42 22.337 -0.049 -9.098 1.00 0.00 H new ATOM 0 HB2 ALA A 42 20.990 0.769 -9.923 1.00 0.00 H new ATOM 0 HB3 ALA A 42 21.102 0.810 -8.148 1.00 0.00 H new ATOM 655 N MET A 43 20.290 -1.586 -6.594 1.00 0.00 N ATOM 656 CA MET A 43 20.601 -2.277 -5.347 1.00 0.00 C ATOM 657 C MET A 43 19.707 -3.495 -5.165 1.00 0.00 C ATOM 658 O MET A 43 20.025 -4.401 -4.395 1.00 0.00 O ATOM 659 CB MET A 43 20.386 -1.309 -4.184 1.00 0.00 C ATOM 660 CG MET A 43 21.474 -0.223 -4.196 1.00 0.00 C ATOM 661 SD MET A 43 20.835 1.299 -3.448 1.00 0.00 S ATOM 662 CE MET A 43 20.066 0.564 -1.985 1.00 0.00 C ATOM 0 H MET A 43 19.592 -0.848 -6.500 1.00 0.00 H new ATOM 0 HA MET A 43 21.637 -2.614 -5.376 1.00 0.00 H new ATOM 0 HB2 MET A 43 19.401 -0.849 -4.260 1.00 0.00 H new ATOM 0 HB3 MET A 43 20.412 -1.851 -3.239 1.00 0.00 H new ATOM 0 HG2 MET A 43 22.350 -0.568 -3.647 1.00 0.00 H new ATOM 0 HG3 MET A 43 21.795 -0.029 -5.219 1.00 0.00 H new ATOM 0 HE1 MET A 43 19.976 1.318 -1.204 1.00 0.00 H new ATOM 0 HE2 MET A 43 19.076 0.189 -2.244 1.00 0.00 H new ATOM 0 HE3 MET A 43 20.683 -0.260 -1.625 1.00 0.00 H new ATOM 672 N SER A 44 18.588 -3.507 -5.875 1.00 0.00 N ATOM 673 CA SER A 44 17.654 -4.618 -5.778 1.00 0.00 C ATOM 674 C SER A 44 18.388 -5.942 -5.971 1.00 0.00 C ATOM 675 O SER A 44 19.220 -6.074 -6.869 1.00 0.00 O ATOM 676 CB SER A 44 16.571 -4.474 -6.845 1.00 0.00 C ATOM 677 OG SER A 44 17.152 -4.644 -8.132 1.00 0.00 O ATOM 0 H SER A 44 18.307 -2.767 -6.519 1.00 0.00 H new ATOM 0 HA SER A 44 17.195 -4.607 -4.789 1.00 0.00 H new ATOM 0 HB2 SER A 44 15.788 -5.215 -6.686 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.101 -3.493 -6.772 1.00 0.00 H new ATOM 0 HG SER A 44 17.978 -4.120 -8.190 1.00 0.00 H new ATOM 683 N ASP A 45 18.082 -6.918 -5.123 1.00 0.00 N ATOM 684 CA ASP A 45 18.729 -8.220 -5.214 1.00 0.00 C ATOM 685 C ASP A 45 18.006 -9.244 -4.347 1.00 0.00 C ATOM 686 O ASP A 45 17.696 -8.982 -3.184 1.00 0.00 O ATOM 687 CB ASP A 45 20.187 -8.108 -4.767 1.00 0.00 C ATOM 688 CG ASP A 45 20.890 -9.451 -4.930 1.00 0.00 C ATOM 689 OD1 ASP A 45 20.214 -10.417 -5.243 1.00 0.00 O ATOM 690 OD2 ASP A 45 22.095 -9.494 -4.739 1.00 0.00 O ATOM 0 H ASP A 45 17.397 -6.833 -4.372 1.00 0.00 H new ATOM 0 HA ASP A 45 18.690 -8.552 -6.252 1.00 0.00 H new ATOM 0 HB2 ASP A 45 20.699 -7.347 -5.356 1.00 0.00 H new ATOM 0 HB3 ASP A 45 20.233 -7.789 -3.726 1.00 0.00 H new ATOM 695 N ASP A 46 17.736 -10.411 -4.922 1.00 0.00 N ATOM 696 CA ASP A 46 17.046 -11.466 -4.190 1.00 0.00 C ATOM 697 C ASP A 46 15.768 -10.921 -3.566 1.00 0.00 C ATOM 698 O ASP A 46 15.361 -11.351 -2.488 1.00 0.00 O ATOM 699 CB ASP A 46 17.950 -12.022 -3.088 1.00 0.00 C ATOM 700 CG ASP A 46 17.336 -13.285 -2.498 1.00 0.00 C ATOM 701 OD1 ASP A 46 16.213 -13.598 -2.862 1.00 0.00 O ATOM 702 OD2 ASP A 46 17.994 -13.922 -1.694 1.00 0.00 O ATOM 0 H ASP A 46 17.982 -10.649 -5.883 1.00 0.00 H new ATOM 0 HA ASP A 46 16.796 -12.265 -4.888 1.00 0.00 H new ATOM 0 HB2 ASP A 46 18.937 -12.243 -3.493 1.00 0.00 H new ATOM 0 HB3 ASP A 46 18.086 -11.275 -2.306 1.00 0.00 H new ATOM 707 N GLU A 47 15.148 -9.967 -4.247 1.00 0.00 N ATOM 708 CA GLU A 47 13.920 -9.360 -3.745 1.00 0.00 C ATOM 709 C GLU A 47 12.765 -10.370 -3.783 1.00 0.00 C ATOM 710 O GLU A 47 12.751 -11.268 -4.624 1.00 0.00 O ATOM 711 CB GLU A 47 13.563 -8.127 -4.596 1.00 0.00 C ATOM 712 CG GLU A 47 14.353 -6.905 -4.113 1.00 0.00 C ATOM 713 CD GLU A 47 13.953 -5.676 -4.922 1.00 0.00 C ATOM 714 OE1 GLU A 47 13.487 -5.848 -6.035 1.00 0.00 O ATOM 715 OE2 GLU A 47 14.124 -4.577 -4.416 1.00 0.00 O ATOM 0 H GLU A 47 15.471 -9.598 -5.142 1.00 0.00 H new ATOM 0 HA GLU A 47 14.080 -9.053 -2.711 1.00 0.00 H new ATOM 0 HB2 GLU A 47 13.786 -8.323 -5.645 1.00 0.00 H new ATOM 0 HB3 GLU A 47 12.493 -7.927 -4.530 1.00 0.00 H new ATOM 0 HG2 GLU A 47 14.161 -6.732 -3.054 1.00 0.00 H new ATOM 0 HG3 GLU A 47 15.422 -7.088 -4.218 1.00 0.00 H new ATOM 722 N PRO A 48 11.799 -10.239 -2.899 1.00 0.00 N ATOM 723 CA PRO A 48 10.631 -11.160 -2.851 1.00 0.00 C ATOM 724 C PRO A 48 10.175 -11.582 -4.248 1.00 0.00 C ATOM 725 O PRO A 48 9.865 -12.749 -4.420 1.00 0.00 O ATOM 726 CB PRO A 48 9.557 -10.327 -2.143 1.00 0.00 C ATOM 727 CG PRO A 48 10.307 -9.391 -1.241 1.00 0.00 C ATOM 728 CD PRO A 48 11.712 -9.207 -1.851 1.00 0.00 C ATOM 0 HA PRO A 48 10.857 -12.096 -2.340 1.00 0.00 H new ATOM 0 HB2 PRO A 48 8.949 -9.777 -2.862 1.00 0.00 H new ATOM 0 HB3 PRO A 48 8.879 -10.963 -1.573 1.00 0.00 H new ATOM 0 HG2 PRO A 48 9.792 -8.434 -1.164 1.00 0.00 H new ATOM 0 HG3 PRO A 48 10.375 -9.799 -0.232 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.836 -8.207 -2.268 1.00 0.00 H new ATOM 0 HD3 PRO A 48 12.491 -9.338 -1.100 1.00 0.00 H new TER 736 PRO A 48