USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=13 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 179:sc= -0.415 (180deg=-0.418) USER MOD Single : A 1 MET N :NH3+ 159:sc= 0.474 (180deg=-0.725) USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 8 GLN : amide:sc= -6.24! C(o=-6.2!,f=-4.5!) USER MOD Single : A 22 THR OG1 : rot 13:sc= 0.459 USER MOD Single : A 23 LYS NZ :NH3+ 163:sc= -0.0545 (180deg=-0.469) USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 SER OG : rot 101:sc= 0.377 USER MOD Single : A 30 SER OG : rot -78:sc= 0.272 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -164:sc= -0.0224 (180deg=-0.428) USER MOD Single : A 40 LYS NZ :NH3+ -146:sc= -2.82! (180deg=-4.12!) USER MOD Single : A 41 LYS NZ :NH3+ -137:sc= -0.0911 (180deg=-0.698) USER MOD Single : A 43 MET CE :methyl -161:sc= -1.42 (180deg=-3.54!) USER MOD Single : A 44 SER OG : rot 180:sc= 0.0627! USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 12.160 9.051 14.480 1.00 0.00 N ATOM 2 CA MET A 1 10.872 8.323 14.299 1.00 0.00 C ATOM 3 C MET A 1 10.206 8.138 15.653 1.00 0.00 C ATOM 4 O MET A 1 9.653 7.078 15.947 1.00 0.00 O ATOM 5 CB MET A 1 11.144 6.960 13.656 1.00 0.00 C ATOM 6 CG MET A 1 11.407 7.143 12.159 1.00 0.00 C ATOM 7 SD MET A 1 12.919 8.117 11.924 1.00 0.00 S ATOM 8 CE MET A 1 12.153 9.650 11.334 1.00 0.00 C ATOM 0 H1 MET A 1 12.776 8.876 13.660 1.00 0.00 H new ATOM 0 H2 MET A 1 11.974 10.071 14.562 1.00 0.00 H new ATOM 0 H3 MET A 1 12.630 8.715 15.344 1.00 0.00 H new ATOM 0 HA MET A 1 10.210 8.897 13.650 1.00 0.00 H new ATOM 0 HB2 MET A 1 12.003 6.487 14.132 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.291 6.298 13.808 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.509 6.171 11.676 1.00 0.00 H new ATOM 0 HG3 MET A 1 10.561 7.646 11.689 1.00 0.00 H new ATOM 0 HE1 MET A 1 12.927 10.395 11.147 1.00 0.00 H new ATOM 0 HE2 MET A 1 11.608 9.453 10.411 1.00 0.00 H new ATOM 0 HE3 MET A 1 11.463 10.026 12.089 1.00 0.00 H new ATOM 20 N GLY A 2 10.266 9.178 16.475 1.00 0.00 N ATOM 21 CA GLY A 2 9.668 9.127 17.799 1.00 0.00 C ATOM 22 C GLY A 2 8.165 9.372 17.737 1.00 0.00 C ATOM 23 O GLY A 2 7.587 9.940 18.663 1.00 0.00 O ATOM 0 H GLY A 2 10.721 10.062 16.248 1.00 0.00 H new ATOM 0 HA2 GLY A 2 9.862 8.154 18.251 1.00 0.00 H new ATOM 0 HA3 GLY A 2 10.134 9.875 18.440 1.00 0.00 H new ATOM 27 N GLY A 3 7.530 8.946 16.643 1.00 0.00 N ATOM 28 CA GLY A 3 6.090 9.135 16.482 1.00 0.00 C ATOM 29 C GLY A 3 5.746 9.440 15.034 1.00 0.00 C ATOM 30 O GLY A 3 4.576 9.569 14.674 1.00 0.00 O ATOM 0 H GLY A 3 7.986 8.472 15.863 1.00 0.00 H new ATOM 0 HA2 GLY A 3 5.562 8.238 16.805 1.00 0.00 H new ATOM 0 HA3 GLY A 3 5.752 9.951 17.121 1.00 0.00 H new ATOM 34 N ILE A 4 6.778 9.563 14.209 1.00 0.00 N ATOM 35 CA ILE A 4 6.593 9.865 12.796 1.00 0.00 C ATOM 36 C ILE A 4 6.511 8.580 11.985 1.00 0.00 C ATOM 37 O ILE A 4 7.453 7.786 11.949 1.00 0.00 O ATOM 38 CB ILE A 4 7.750 10.733 12.293 1.00 0.00 C ATOM 39 CG1 ILE A 4 7.728 12.093 13.004 1.00 0.00 C ATOM 40 CG2 ILE A 4 7.598 10.965 10.795 1.00 0.00 C ATOM 41 CD1 ILE A 4 7.974 11.920 14.500 1.00 0.00 C ATOM 0 H ILE A 4 7.752 9.458 14.494 1.00 0.00 H new ATOM 0 HA ILE A 4 5.658 10.412 12.674 1.00 0.00 H new ATOM 0 HB ILE A 4 8.691 10.223 12.500 1.00 0.00 H new ATOM 0 HG12 ILE A 4 8.490 12.745 12.577 1.00 0.00 H new ATOM 0 HG13 ILE A 4 6.766 12.579 12.842 1.00 0.00 H new ATOM 0 HG21 ILE A 4 8.422 11.583 10.437 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.611 10.007 10.275 1.00 0.00 H new ATOM 0 HG23 ILE A 4 6.653 11.471 10.599 1.00 0.00 H new ATOM 0 HD11 ILE A 4 7.955 12.895 14.987 1.00 0.00 H new ATOM 0 HD12 ILE A 4 7.196 11.286 14.926 1.00 0.00 H new ATOM 0 HD13 ILE A 4 8.947 11.455 14.657 1.00 0.00 H new ATOM 53 N SER A 5 5.366 8.391 11.335 1.00 0.00 N ATOM 54 CA SER A 5 5.118 7.216 10.514 1.00 0.00 C ATOM 55 C SER A 5 4.454 7.640 9.216 1.00 0.00 C ATOM 56 O SER A 5 4.818 8.655 8.626 1.00 0.00 O ATOM 57 CB SER A 5 4.201 6.244 11.254 1.00 0.00 C ATOM 58 OG SER A 5 4.793 5.897 12.499 1.00 0.00 O ATOM 0 H SER A 5 4.587 9.049 11.364 1.00 0.00 H new ATOM 0 HA SER A 5 6.067 6.723 10.302 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.224 6.700 11.417 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.039 5.349 10.653 1.00 0.00 H new ATOM 0 HG SER A 5 4.207 5.274 12.978 1.00 0.00 H new ATOM 64 N ILE A 6 3.481 6.855 8.764 1.00 0.00 N ATOM 65 CA ILE A 6 2.779 7.149 7.533 1.00 0.00 C ATOM 66 C ILE A 6 1.519 7.957 7.788 1.00 0.00 C ATOM 67 O ILE A 6 1.142 8.820 6.994 1.00 0.00 O ATOM 68 CB ILE A 6 2.424 5.836 6.826 1.00 0.00 C ATOM 69 CG1 ILE A 6 2.270 6.124 5.333 1.00 0.00 C ATOM 70 CG2 ILE A 6 1.121 5.245 7.388 1.00 0.00 C ATOM 71 CD1 ILE A 6 3.656 6.149 4.666 1.00 0.00 C ATOM 0 H ILE A 6 3.165 6.009 9.238 1.00 0.00 H new ATOM 0 HA ILE A 6 3.434 7.748 6.900 1.00 0.00 H new ATOM 0 HB ILE A 6 3.216 5.106 6.992 1.00 0.00 H new ATOM 0 HG12 ILE A 6 1.645 5.361 4.868 1.00 0.00 H new ATOM 0 HG13 ILE A 6 1.768 7.080 5.187 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.891 4.314 6.870 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.241 5.048 8.453 1.00 0.00 H new ATOM 0 HG23 ILE A 6 0.306 5.954 7.240 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.544 6.354 3.601 1.00 0.00 H new ATOM 0 HD12 ILE A 6 4.266 6.928 5.124 1.00 0.00 H new ATOM 0 HD13 ILE A 6 4.142 5.182 4.800 1.00 0.00 H new ATOM 83 N TRP A 7 0.871 7.656 8.890 1.00 0.00 N ATOM 84 CA TRP A 7 -0.346 8.329 9.247 1.00 0.00 C ATOM 85 C TRP A 7 -0.052 9.812 9.447 1.00 0.00 C ATOM 86 O TRP A 7 -0.818 10.655 8.992 1.00 0.00 O ATOM 87 CB TRP A 7 -0.914 7.669 10.517 1.00 0.00 C ATOM 88 CG TRP A 7 -1.606 8.696 11.336 1.00 0.00 C ATOM 89 CD1 TRP A 7 -0.970 9.542 12.162 1.00 0.00 C ATOM 90 CD2 TRP A 7 -3.015 9.033 11.391 1.00 0.00 C ATOM 91 NE1 TRP A 7 -1.895 10.382 12.738 1.00 0.00 N ATOM 92 CE2 TRP A 7 -3.179 10.106 12.296 1.00 0.00 C ATOM 93 CE3 TRP A 7 -4.155 8.513 10.756 1.00 0.00 C ATOM 94 CZ2 TRP A 7 -4.435 10.650 12.557 1.00 0.00 C ATOM 95 CZ3 TRP A 7 -5.419 9.057 11.016 1.00 0.00 C ATOM 96 CH2 TRP A 7 -5.559 10.123 11.912 1.00 0.00 C ATOM 0 H TRP A 7 1.173 6.944 9.555 1.00 0.00 H new ATOM 0 HA TRP A 7 -1.094 8.245 8.459 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.609 6.873 10.248 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -0.110 7.209 11.092 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.094 9.560 12.345 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -1.664 11.116 13.407 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -4.056 7.690 10.064 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -4.540 11.471 13.251 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -6.290 8.652 10.523 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -6.536 10.539 12.106 1.00 0.00 H new ATOM 107 N GLN A 8 1.068 10.132 10.095 1.00 0.00 N ATOM 108 CA GLN A 8 1.414 11.529 10.290 1.00 0.00 C ATOM 109 C GLN A 8 1.651 12.147 8.940 1.00 0.00 C ATOM 110 O GLN A 8 1.244 13.269 8.675 1.00 0.00 O ATOM 111 CB GLN A 8 2.661 11.675 11.164 1.00 0.00 C ATOM 112 CG GLN A 8 2.346 11.197 12.586 1.00 0.00 C ATOM 113 CD GLN A 8 3.382 11.727 13.565 1.00 0.00 C ATOM 114 OE1 GLN A 8 3.249 11.532 14.769 1.00 0.00 O ATOM 115 NE2 GLN A 8 4.413 12.389 13.119 1.00 0.00 N ATOM 0 H GLN A 8 1.731 9.460 10.482 1.00 0.00 H new ATOM 0 HA GLN A 8 0.597 12.036 10.803 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.482 11.092 10.746 1.00 0.00 H new ATOM 0 HB3 GLN A 8 2.986 12.715 11.182 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.352 11.536 12.879 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.332 10.107 12.616 1.00 0.00 H new ATOM 0 HE21 GLN A 8 4.521 12.550 12.118 1.00 0.00 H new ATOM 0 HE22 GLN A 8 5.111 12.746 13.771 1.00 0.00 H new ATOM 124 N LEU A 9 2.265 11.385 8.071 1.00 0.00 N ATOM 125 CA LEU A 9 2.509 11.831 6.718 1.00 0.00 C ATOM 126 C LEU A 9 1.215 12.021 5.960 1.00 0.00 C ATOM 127 O LEU A 9 1.120 12.870 5.084 1.00 0.00 O ATOM 128 CB LEU A 9 3.415 10.884 5.969 1.00 0.00 C ATOM 129 CG LEU A 9 4.823 10.958 6.550 1.00 0.00 C ATOM 130 CD1 LEU A 9 5.653 9.903 5.848 1.00 0.00 C ATOM 131 CD2 LEU A 9 5.439 12.356 6.320 1.00 0.00 C ATOM 0 H LEU A 9 2.608 10.446 8.276 1.00 0.00 H new ATOM 0 HA LEU A 9 3.014 12.794 6.791 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.034 9.866 6.042 1.00 0.00 H new ATOM 0 HB3 LEU A 9 3.433 11.143 4.910 1.00 0.00 H new ATOM 0 HG LEU A 9 4.798 10.785 7.626 1.00 0.00 H new ATOM 0 HD11 LEU A 9 6.671 9.923 6.236 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.217 8.920 6.025 1.00 0.00 H new ATOM 0 HD13 LEU A 9 5.669 10.106 4.777 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.443 12.385 6.743 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.490 12.560 5.250 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.819 13.111 6.804 1.00 0.00 H new ATOM 143 N LEU A 10 0.270 11.150 6.221 1.00 0.00 N ATOM 144 CA LEU A 10 -0.975 11.150 5.492 1.00 0.00 C ATOM 145 C LEU A 10 -1.730 12.471 5.698 1.00 0.00 C ATOM 146 O LEU A 10 -2.098 13.132 4.730 1.00 0.00 O ATOM 147 CB LEU A 10 -1.802 9.983 6.060 1.00 0.00 C ATOM 148 CG LEU A 10 -2.859 9.507 5.078 1.00 0.00 C ATOM 149 CD1 LEU A 10 -3.693 8.412 5.742 1.00 0.00 C ATOM 150 CD2 LEU A 10 -3.764 10.667 4.686 1.00 0.00 C ATOM 0 H LEU A 10 0.341 10.428 6.938 1.00 0.00 H new ATOM 0 HA LEU A 10 -0.799 11.042 4.422 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.138 9.155 6.309 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.282 10.296 6.987 1.00 0.00 H new ATOM 0 HG LEU A 10 -2.376 9.117 4.182 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -4.455 8.063 5.046 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -3.046 7.580 6.019 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -4.173 8.812 6.635 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -4.519 10.318 3.982 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -4.253 11.063 5.576 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -3.168 11.452 4.220 1.00 0.00 H new ATOM 162 N ILE A 11 -1.916 12.893 6.934 1.00 0.00 N ATOM 163 CA ILE A 11 -2.588 14.169 7.175 1.00 0.00 C ATOM 164 C ILE A 11 -1.731 15.307 6.632 1.00 0.00 C ATOM 165 O ILE A 11 -2.236 16.208 5.968 1.00 0.00 O ATOM 166 CB ILE A 11 -2.854 14.379 8.669 1.00 0.00 C ATOM 167 CG1 ILE A 11 -3.610 13.143 9.253 1.00 0.00 C ATOM 168 CG2 ILE A 11 -3.704 15.644 8.842 1.00 0.00 C ATOM 169 CD1 ILE A 11 -2.709 12.318 10.191 1.00 0.00 C ATOM 0 H ILE A 11 -1.622 12.391 7.772 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.549 14.157 6.660 1.00 0.00 H new ATOM 0 HB ILE A 11 -1.910 14.492 9.202 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.492 13.479 9.798 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.961 12.512 8.437 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.902 15.807 9.901 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -3.167 16.502 8.437 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.648 15.523 8.311 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.269 11.467 10.578 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.840 11.960 9.639 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.379 12.943 11.021 1.00 0.00 H new ATOM 181 N ILE A 12 -0.431 15.239 6.916 1.00 0.00 N ATOM 182 CA ILE A 12 0.515 16.245 6.458 1.00 0.00 C ATOM 183 C ILE A 12 0.599 16.260 4.931 1.00 0.00 C ATOM 184 O ILE A 12 0.619 17.321 4.319 1.00 0.00 O ATOM 185 CB ILE A 12 1.891 15.974 7.097 1.00 0.00 C ATOM 186 CG1 ILE A 12 1.956 16.569 8.522 1.00 0.00 C ATOM 187 CG2 ILE A 12 2.999 16.600 6.246 1.00 0.00 C ATOM 188 CD1 ILE A 12 0.675 16.284 9.321 1.00 0.00 C ATOM 0 H ILE A 12 -0.010 14.490 7.466 1.00 0.00 H new ATOM 0 HA ILE A 12 0.172 17.232 6.768 1.00 0.00 H new ATOM 0 HB ILE A 12 2.032 14.895 7.151 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.814 16.153 9.050 1.00 0.00 H new ATOM 0 HG13 ILE A 12 2.113 17.646 8.459 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.967 16.403 6.707 1.00 0.00 H new ATOM 0 HG22 ILE A 12 2.978 16.167 5.246 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.842 17.677 6.179 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.763 16.719 10.316 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.180 16.723 8.807 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.532 15.207 9.407 1.00 0.00 H new ATOM 200 N ALA A 13 0.669 15.090 4.328 1.00 0.00 N ATOM 201 CA ALA A 13 0.765 14.996 2.878 1.00 0.00 C ATOM 202 C ALA A 13 -0.498 15.538 2.214 1.00 0.00 C ATOM 203 O ALA A 13 -0.422 16.171 1.171 1.00 0.00 O ATOM 204 CB ALA A 13 0.999 13.539 2.472 1.00 0.00 C ATOM 0 H ALA A 13 0.662 14.193 4.813 1.00 0.00 H new ATOM 0 HA ALA A 13 1.607 15.601 2.542 1.00 0.00 H new ATOM 0 HB1 ALA A 13 1.071 13.471 1.386 1.00 0.00 H new ATOM 0 HB2 ALA A 13 1.926 13.181 2.920 1.00 0.00 H new ATOM 0 HB3 ALA A 13 0.167 12.926 2.820 1.00 0.00 H new ATOM 210 N VAL A 14 -1.652 15.296 2.810 1.00 0.00 N ATOM 211 CA VAL A 14 -2.903 15.768 2.224 1.00 0.00 C ATOM 212 C VAL A 14 -2.988 17.277 2.243 1.00 0.00 C ATOM 213 O VAL A 14 -3.337 17.878 1.239 1.00 0.00 O ATOM 214 CB VAL A 14 -4.076 15.168 3.004 1.00 0.00 C ATOM 215 CG1 VAL A 14 -5.393 15.827 2.567 1.00 0.00 C ATOM 216 CG2 VAL A 14 -4.135 13.658 2.744 1.00 0.00 C ATOM 0 H VAL A 14 -1.754 14.784 3.686 1.00 0.00 H new ATOM 0 HA VAL A 14 -2.942 15.449 1.183 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.933 15.349 4.069 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -6.221 15.393 3.128 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -5.346 16.899 2.761 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -5.549 15.658 1.502 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -4.969 13.226 3.297 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -4.274 13.478 1.678 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -3.204 13.196 3.072 1.00 0.00 H new ATOM 226 N ILE A 15 -2.638 17.885 3.357 1.00 0.00 N ATOM 227 CA ILE A 15 -2.660 19.323 3.452 1.00 0.00 C ATOM 228 C ILE A 15 -1.615 19.908 2.550 1.00 0.00 C ATOM 229 O ILE A 15 -1.857 20.892 1.862 1.00 0.00 O ATOM 230 CB ILE A 15 -2.482 19.788 4.884 1.00 0.00 C ATOM 231 CG1 ILE A 15 -1.186 19.231 5.452 1.00 0.00 C ATOM 232 CG2 ILE A 15 -3.664 19.298 5.723 1.00 0.00 C ATOM 233 CD1 ILE A 15 -1.073 19.573 6.945 1.00 0.00 C ATOM 0 H ILE A 15 -2.336 17.405 4.205 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.638 19.677 3.126 1.00 0.00 H new ATOM 0 HB ILE A 15 -2.441 20.877 4.909 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -1.155 18.150 5.315 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -0.335 19.645 4.911 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -3.541 19.630 6.754 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -4.591 19.705 5.319 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.704 18.209 5.695 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -0.141 19.169 7.341 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.082 20.656 7.072 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -1.915 19.137 7.483 1.00 0.00 H new ATOM 245 N VAL A 16 -0.453 19.303 2.555 1.00 0.00 N ATOM 246 CA VAL A 16 0.626 19.796 1.745 1.00 0.00 C ATOM 247 C VAL A 16 0.262 19.708 0.315 1.00 0.00 C ATOM 248 O VAL A 16 0.555 20.614 -0.435 1.00 0.00 O ATOM 249 CB VAL A 16 1.900 18.958 2.031 1.00 0.00 C ATOM 250 CG1 VAL A 16 2.764 18.746 0.781 1.00 0.00 C ATOM 251 CG2 VAL A 16 2.747 19.657 3.082 1.00 0.00 C ATOM 0 H VAL A 16 -0.234 18.474 3.108 1.00 0.00 H new ATOM 0 HA VAL A 16 0.821 20.841 1.988 1.00 0.00 H new ATOM 0 HB VAL A 16 1.561 17.982 2.379 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.641 18.153 1.041 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.184 18.221 0.022 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.082 19.713 0.390 1.00 0.00 H new ATOM 0 HG21 VAL A 16 3.641 19.066 3.281 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.037 20.643 2.719 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.171 19.764 4.001 1.00 0.00 H new ATOM 261 N VAL A 17 -0.350 18.648 -0.090 1.00 0.00 N ATOM 262 CA VAL A 17 -0.651 18.542 -1.482 1.00 0.00 C ATOM 263 C VAL A 17 -1.655 19.564 -1.965 1.00 0.00 C ATOM 264 O VAL A 17 -1.402 20.268 -2.940 1.00 0.00 O ATOM 265 CB VAL A 17 -1.094 17.110 -1.795 1.00 0.00 C ATOM 266 CG1 VAL A 17 -1.354 16.994 -3.271 1.00 0.00 C ATOM 267 CG2 VAL A 17 0.016 16.112 -1.423 1.00 0.00 C ATOM 0 H VAL A 17 -0.644 17.866 0.496 1.00 0.00 H new ATOM 0 HA VAL A 17 0.260 18.769 -2.035 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.993 16.886 -1.220 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -1.670 15.978 -3.506 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -2.139 17.694 -3.558 1.00 0.00 H new ATOM 0 HG13 VAL A 17 -0.442 17.226 -3.820 1.00 0.00 H new ATOM 0 HG21 VAL A 17 -0.314 15.099 -1.651 1.00 0.00 H new ATOM 0 HG22 VAL A 17 0.916 16.338 -1.996 1.00 0.00 H new ATOM 0 HG23 VAL A 17 0.234 16.191 -0.358 1.00 0.00 H new ATOM 277 N LEU A 18 -2.763 19.676 -1.308 1.00 0.00 N ATOM 278 CA LEU A 18 -3.751 20.648 -1.735 1.00 0.00 C ATOM 279 C LEU A 18 -3.254 22.083 -1.547 1.00 0.00 C ATOM 280 O LEU A 18 -3.417 22.926 -2.432 1.00 0.00 O ATOM 281 CB LEU A 18 -5.056 20.406 -0.996 1.00 0.00 C ATOM 282 CG LEU A 18 -4.775 20.244 0.522 1.00 0.00 C ATOM 283 CD1 LEU A 18 -5.018 21.558 1.256 1.00 0.00 C ATOM 284 CD2 LEU A 18 -5.665 19.126 1.081 1.00 0.00 C ATOM 0 H LEU A 18 -3.016 19.125 -0.488 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.925 20.520 -2.803 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.739 21.239 -1.162 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.544 19.511 -1.383 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.730 19.974 0.672 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.816 21.424 2.319 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.357 22.326 0.855 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.055 21.864 1.120 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -5.473 19.007 2.147 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.713 19.384 0.928 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -5.442 18.192 0.565 1.00 0.00 H new ATOM 296 N LEU A 19 -2.650 22.358 -0.402 1.00 0.00 N ATOM 297 CA LEU A 19 -2.139 23.693 -0.118 1.00 0.00 C ATOM 298 C LEU A 19 -0.988 24.044 -1.067 1.00 0.00 C ATOM 299 O LEU A 19 -0.882 25.188 -1.513 1.00 0.00 O ATOM 300 CB LEU A 19 -1.746 23.804 1.363 1.00 0.00 C ATOM 301 CG LEU A 19 -0.256 23.500 1.571 1.00 0.00 C ATOM 302 CD1 LEU A 19 0.617 24.724 1.199 1.00 0.00 C ATOM 303 CD2 LEU A 19 -0.030 23.114 3.036 1.00 0.00 C ATOM 0 H LEU A 19 -2.501 21.679 0.344 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.924 24.428 -0.297 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -1.968 24.808 1.726 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -2.346 23.111 1.953 1.00 0.00 H new ATOM 0 HG LEU A 19 0.035 22.675 0.921 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.668 24.482 1.355 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.456 24.981 0.152 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.342 25.571 1.827 1.00 0.00 H new ATOM 0 HD21 LEU A 19 1.026 22.896 3.196 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -0.331 23.940 3.680 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.623 22.232 3.275 1.00 0.00 H new ATOM 315 N PHE A 20 -0.121 23.073 -1.375 1.00 0.00 N ATOM 316 CA PHE A 20 0.992 23.359 -2.273 1.00 0.00 C ATOM 317 C PHE A 20 0.459 23.611 -3.666 1.00 0.00 C ATOM 318 O PHE A 20 0.978 24.452 -4.395 1.00 0.00 O ATOM 319 CB PHE A 20 2.047 22.230 -2.310 1.00 0.00 C ATOM 320 CG PHE A 20 3.216 22.589 -1.415 1.00 0.00 C ATOM 321 CD1 PHE A 20 3.175 22.333 -0.046 1.00 0.00 C ATOM 322 CD2 PHE A 20 4.338 23.192 -1.976 1.00 0.00 C ATOM 323 CE1 PHE A 20 4.263 22.671 0.761 1.00 0.00 C ATOM 324 CE2 PHE A 20 5.426 23.535 -1.174 1.00 0.00 C ATOM 325 CZ PHE A 20 5.393 23.274 0.197 1.00 0.00 C ATOM 0 H PHE A 20 -0.167 22.115 -1.027 1.00 0.00 H new ATOM 0 HA PHE A 20 1.497 24.245 -1.889 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.600 21.292 -1.981 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.393 22.077 -3.332 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.301 21.873 0.391 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.366 23.395 -3.036 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.233 22.467 1.821 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.294 24.003 -1.614 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.236 23.536 0.820 1.00 0.00 H new ATOM 335 N GLY A 21 -0.576 22.877 -4.034 1.00 0.00 N ATOM 336 CA GLY A 21 -1.171 23.034 -5.358 1.00 0.00 C ATOM 337 C GLY A 21 -0.620 21.989 -6.292 1.00 0.00 C ATOM 338 O GLY A 21 -0.829 22.036 -7.505 1.00 0.00 O ATOM 0 H GLY A 21 -1.021 22.173 -3.446 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.255 22.941 -5.293 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.959 24.030 -5.746 1.00 0.00 H new ATOM 342 N THR A 22 0.055 21.033 -5.693 1.00 0.00 N ATOM 343 CA THR A 22 0.620 19.924 -6.430 1.00 0.00 C ATOM 344 C THR A 22 1.513 20.369 -7.550 1.00 0.00 C ATOM 345 O THR A 22 1.151 20.297 -8.727 1.00 0.00 O ATOM 346 CB THR A 22 -0.521 19.076 -6.964 1.00 0.00 C ATOM 347 OG1 THR A 22 -1.238 19.806 -7.945 1.00 0.00 O ATOM 348 CG2 THR A 22 -1.453 18.731 -5.794 1.00 0.00 C ATOM 0 H THR A 22 0.227 21.002 -4.688 1.00 0.00 H new ATOM 0 HA THR A 22 1.248 19.344 -5.754 1.00 0.00 H new ATOM 0 HB THR A 22 -0.132 18.164 -7.417 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.725 20.601 -8.202 1.00 0.00 H new ATOM 0 HG21 THR A 22 -2.281 18.121 -6.156 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.898 18.177 -5.038 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.843 19.650 -5.357 1.00 0.00 H new ATOM 356 N LYS A 23 2.696 20.821 -7.177 1.00 0.00 N ATOM 357 CA LYS A 23 3.664 21.277 -8.147 1.00 0.00 C ATOM 358 C LYS A 23 5.059 20.810 -7.776 1.00 0.00 C ATOM 359 O LYS A 23 5.892 20.573 -8.650 1.00 0.00 O ATOM 360 CB LYS A 23 3.600 22.810 -8.235 1.00 0.00 C ATOM 361 CG LYS A 23 2.335 23.216 -8.978 1.00 0.00 C ATOM 362 CD LYS A 23 2.277 24.736 -9.070 1.00 0.00 C ATOM 363 CE LYS A 23 1.064 25.146 -9.900 1.00 0.00 C ATOM 364 NZ LYS A 23 -0.180 24.698 -9.210 1.00 0.00 N ATOM 0 H LYS A 23 3.006 20.881 -6.207 1.00 0.00 H new ATOM 0 HA LYS A 23 3.428 20.852 -9.123 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.604 23.244 -7.235 1.00 0.00 H new ATOM 0 HB3 LYS A 23 4.479 23.194 -8.753 1.00 0.00 H new ATOM 0 HG2 LYS A 23 2.328 22.778 -9.976 1.00 0.00 H new ATOM 0 HG3 LYS A 23 1.455 22.837 -8.458 1.00 0.00 H new ATOM 0 HD2 LYS A 23 2.212 25.170 -8.072 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.190 25.119 -9.526 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.050 26.228 -10.034 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.122 24.702 -10.894 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.997 25.209 -9.601 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.309 23.676 -9.355 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.103 24.896 -8.192 1.00 0.00 H new ATOM 378 N LYS A 24 5.325 20.685 -6.477 1.00 0.00 N ATOM 379 CA LYS A 24 6.644 20.247 -6.039 1.00 0.00 C ATOM 380 C LYS A 24 6.757 18.752 -6.116 1.00 0.00 C ATOM 381 O LYS A 24 7.683 18.223 -6.702 1.00 0.00 O ATOM 382 CB LYS A 24 6.930 20.639 -4.576 1.00 0.00 C ATOM 383 CG LYS A 24 6.358 22.003 -4.272 1.00 0.00 C ATOM 384 CD LYS A 24 7.069 23.091 -5.124 1.00 0.00 C ATOM 385 CE LYS A 24 6.063 23.716 -6.081 1.00 0.00 C ATOM 386 NZ LYS A 24 6.629 24.965 -6.670 1.00 0.00 N ATOM 0 H LYS A 24 4.661 20.876 -5.727 1.00 0.00 H new ATOM 0 HA LYS A 24 7.358 20.736 -6.701 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.497 19.898 -3.904 1.00 0.00 H new ATOM 0 HB3 LYS A 24 8.005 20.641 -4.398 1.00 0.00 H new ATOM 0 HG2 LYS A 24 5.288 22.010 -4.481 1.00 0.00 H new ATOM 0 HG3 LYS A 24 6.478 22.226 -3.212 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.496 23.856 -4.475 1.00 0.00 H new ATOM 0 HD3 LYS A 24 7.895 22.650 -5.683 1.00 0.00 H new ATOM 0 HE2 LYS A 24 5.815 23.010 -6.874 1.00 0.00 H new ATOM 0 HE3 LYS A 24 5.136 23.940 -5.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 5.937 25.386 -7.322 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 6.844 25.641 -5.909 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 7.501 24.740 -7.189 1.00 0.00 H new ATOM 400 N LEU A 25 5.826 18.085 -5.475 1.00 0.00 N ATOM 401 CA LEU A 25 5.858 16.647 -5.409 1.00 0.00 C ATOM 402 C LEU A 25 6.071 16.057 -6.775 1.00 0.00 C ATOM 403 O LEU A 25 6.773 15.074 -6.961 1.00 0.00 O ATOM 404 CB LEU A 25 4.584 16.085 -4.803 1.00 0.00 C ATOM 405 CG LEU A 25 3.980 17.147 -3.855 1.00 0.00 C ATOM 406 CD1 LEU A 25 3.017 18.036 -4.628 1.00 0.00 C ATOM 407 CD2 LEU A 25 3.220 16.489 -2.718 1.00 0.00 C ATOM 0 H LEU A 25 5.038 18.517 -4.993 1.00 0.00 H new ATOM 0 HA LEU A 25 6.693 16.373 -4.764 1.00 0.00 H new ATOM 0 HB2 LEU A 25 3.872 15.830 -5.588 1.00 0.00 H new ATOM 0 HB3 LEU A 25 4.798 15.167 -4.256 1.00 0.00 H new ATOM 0 HG LEU A 25 4.799 17.738 -3.445 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.593 18.783 -3.957 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.552 18.535 -5.436 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.215 17.427 -5.046 1.00 0.00 H new ATOM 0 HD21 LEU A 25 2.805 17.257 -2.065 1.00 0.00 H new ATOM 0 HD22 LEU A 25 2.411 15.882 -3.124 1.00 0.00 H new ATOM 0 HD23 LEU A 25 3.898 15.855 -2.147 1.00 0.00 H new ATOM 419 N GLY A 26 5.428 16.674 -7.725 1.00 0.00 N ATOM 420 CA GLY A 26 5.502 16.224 -9.079 1.00 0.00 C ATOM 421 C GLY A 26 6.859 16.570 -9.677 1.00 0.00 C ATOM 422 O GLY A 26 7.319 15.938 -10.626 1.00 0.00 O ATOM 0 H GLY A 26 4.843 17.497 -7.581 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.343 15.147 -9.121 1.00 0.00 H new ATOM 0 HA3 GLY A 26 4.709 16.686 -9.667 1.00 0.00 H new ATOM 426 N SER A 27 7.485 17.600 -9.117 1.00 0.00 N ATOM 427 CA SER A 27 8.784 18.063 -9.594 1.00 0.00 C ATOM 428 C SER A 27 9.937 17.479 -8.794 1.00 0.00 C ATOM 429 O SER A 27 10.967 17.116 -9.360 1.00 0.00 O ATOM 430 CB SER A 27 8.836 19.588 -9.537 1.00 0.00 C ATOM 431 OG SER A 27 8.051 20.124 -10.598 1.00 0.00 O ATOM 0 H SER A 27 7.113 18.132 -8.330 1.00 0.00 H new ATOM 0 HA SER A 27 8.897 17.720 -10.622 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.460 19.941 -8.577 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.867 19.932 -9.622 1.00 0.00 H new ATOM 0 HG SER A 27 7.182 20.412 -10.249 1.00 0.00 H new ATOM 437 N ILE A 28 9.773 17.399 -7.482 1.00 0.00 N ATOM 438 CA ILE A 28 10.818 16.875 -6.627 1.00 0.00 C ATOM 439 C ILE A 28 10.634 15.380 -6.443 1.00 0.00 C ATOM 440 O ILE A 28 11.598 14.628 -6.381 1.00 0.00 O ATOM 441 CB ILE A 28 10.777 17.605 -5.273 1.00 0.00 C ATOM 442 CG1 ILE A 28 9.620 17.078 -4.414 1.00 0.00 C ATOM 443 CG2 ILE A 28 10.586 19.106 -5.513 1.00 0.00 C ATOM 444 CD1 ILE A 28 9.465 17.932 -3.153 1.00 0.00 C ATOM 0 H ILE A 28 8.928 17.690 -6.991 1.00 0.00 H new ATOM 0 HA ILE A 28 11.792 17.042 -7.087 1.00 0.00 H new ATOM 0 HB ILE A 28 11.715 17.427 -4.748 1.00 0.00 H new ATOM 0 HG12 ILE A 28 8.694 17.094 -4.989 1.00 0.00 H new ATOM 0 HG13 ILE A 28 9.806 16.040 -4.138 1.00 0.00 H new ATOM 0 HG21 ILE A 28 10.556 19.627 -4.556 1.00 0.00 H new ATOM 0 HG22 ILE A 28 11.415 19.488 -6.108 1.00 0.00 H new ATOM 0 HG23 ILE A 28 9.650 19.273 -6.046 1.00 0.00 H new ATOM 0 HD11 ILE A 28 8.641 17.548 -2.552 1.00 0.00 H new ATOM 0 HD12 ILE A 28 10.386 17.893 -2.572 1.00 0.00 H new ATOM 0 HD13 ILE A 28 9.257 18.964 -3.436 1.00 0.00 H new ATOM 456 N GLY A 29 9.377 14.962 -6.358 1.00 0.00 N ATOM 457 CA GLY A 29 9.060 13.553 -6.168 1.00 0.00 C ATOM 458 C GLY A 29 9.554 12.725 -7.346 1.00 0.00 C ATOM 459 O GLY A 29 9.836 11.535 -7.209 1.00 0.00 O ATOM 0 H GLY A 29 8.564 15.576 -6.417 1.00 0.00 H new ATOM 0 HA2 GLY A 29 9.519 13.193 -5.247 1.00 0.00 H new ATOM 0 HA3 GLY A 29 7.983 13.430 -6.057 1.00 0.00 H new ATOM 463 N SER A 30 9.654 13.363 -8.505 1.00 0.00 N ATOM 464 CA SER A 30 10.110 12.675 -9.704 1.00 0.00 C ATOM 465 C SER A 30 11.555 12.220 -9.554 1.00 0.00 C ATOM 466 O SER A 30 11.921 11.131 -9.999 1.00 0.00 O ATOM 467 CB SER A 30 9.988 13.591 -10.923 1.00 0.00 C ATOM 468 OG SER A 30 10.768 14.761 -10.711 1.00 0.00 O ATOM 0 H SER A 30 9.427 14.348 -8.639 1.00 0.00 H new ATOM 0 HA SER A 30 9.479 11.798 -9.846 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.328 13.071 -11.819 1.00 0.00 H new ATOM 0 HB3 SER A 30 8.945 13.860 -11.087 1.00 0.00 H new ATOM 0 HG SER A 30 10.287 15.371 -10.114 1.00 0.00 H new ATOM 474 N ASP A 31 12.370 13.052 -8.924 1.00 0.00 N ATOM 475 CA ASP A 31 13.765 12.718 -8.715 1.00 0.00 C ATOM 476 C ASP A 31 13.870 11.649 -7.649 1.00 0.00 C ATOM 477 O ASP A 31 14.628 10.691 -7.781 1.00 0.00 O ATOM 478 CB ASP A 31 14.530 13.960 -8.281 1.00 0.00 C ATOM 479 CG ASP A 31 16.002 13.626 -8.075 1.00 0.00 C ATOM 480 OD1 ASP A 31 16.338 12.454 -8.127 1.00 0.00 O ATOM 481 OD2 ASP A 31 16.774 14.548 -7.865 1.00 0.00 O ATOM 0 H ASP A 31 12.089 13.959 -8.551 1.00 0.00 H new ATOM 0 HA ASP A 31 14.194 12.344 -9.645 1.00 0.00 H new ATOM 0 HB2 ASP A 31 14.429 14.740 -9.035 1.00 0.00 H new ATOM 0 HB3 ASP A 31 14.106 14.353 -7.357 1.00 0.00 H new ATOM 486 N LEU A 32 13.097 11.825 -6.593 1.00 0.00 N ATOM 487 CA LEU A 32 13.090 10.871 -5.498 1.00 0.00 C ATOM 488 C LEU A 32 12.560 9.530 -5.946 1.00 0.00 C ATOM 489 O LEU A 32 13.110 8.490 -5.608 1.00 0.00 O ATOM 490 CB LEU A 32 12.220 11.405 -4.356 1.00 0.00 C ATOM 491 CG LEU A 32 13.038 12.319 -3.453 1.00 0.00 C ATOM 492 CD1 LEU A 32 13.803 13.359 -4.278 1.00 0.00 C ATOM 493 CD2 LEU A 32 12.108 13.022 -2.459 1.00 0.00 C ATOM 0 H LEU A 32 12.467 12.618 -6.470 1.00 0.00 H new ATOM 0 HA LEU A 32 14.116 10.739 -5.155 1.00 0.00 H new ATOM 0 HB2 LEU A 32 11.369 11.951 -4.763 1.00 0.00 H new ATOM 0 HB3 LEU A 32 11.818 10.574 -3.776 1.00 0.00 H new ATOM 0 HG LEU A 32 13.764 11.714 -2.910 1.00 0.00 H new ATOM 0 HD11 LEU A 32 14.380 14.000 -3.611 1.00 0.00 H new ATOM 0 HD12 LEU A 32 14.478 12.852 -4.967 1.00 0.00 H new ATOM 0 HD13 LEU A 32 13.096 13.966 -4.844 1.00 0.00 H new ATOM 0 HD21 LEU A 32 12.694 13.676 -1.813 1.00 0.00 H new ATOM 0 HD22 LEU A 32 11.373 13.614 -3.004 1.00 0.00 H new ATOM 0 HD23 LEU A 32 11.595 12.277 -1.851 1.00 0.00 H new ATOM 505 N GLY A 33 11.484 9.549 -6.695 1.00 0.00 N ATOM 506 CA GLY A 33 10.916 8.304 -7.142 1.00 0.00 C ATOM 507 C GLY A 33 11.896 7.591 -8.052 1.00 0.00 C ATOM 508 O GLY A 33 12.128 6.393 -7.916 1.00 0.00 O ATOM 0 H GLY A 33 10.995 10.391 -7.001 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.677 7.674 -6.285 1.00 0.00 H new ATOM 0 HA3 GLY A 33 9.982 8.489 -7.672 1.00 0.00 H new ATOM 512 N ALA A 34 12.478 8.348 -8.967 1.00 0.00 N ATOM 513 CA ALA A 34 13.452 7.803 -9.898 1.00 0.00 C ATOM 514 C ALA A 34 14.761 7.454 -9.202 1.00 0.00 C ATOM 515 O ALA A 34 15.397 6.452 -9.530 1.00 0.00 O ATOM 516 CB ALA A 34 13.722 8.783 -11.028 1.00 0.00 C ATOM 0 H ALA A 34 12.292 9.344 -9.085 1.00 0.00 H new ATOM 0 HA ALA A 34 13.027 6.887 -10.308 1.00 0.00 H new ATOM 0 HB1 ALA A 34 14.454 8.355 -11.713 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.795 8.983 -11.565 1.00 0.00 H new ATOM 0 HB3 ALA A 34 14.111 9.714 -10.617 1.00 0.00 H new ATOM 522 N SER A 35 15.183 8.301 -8.275 1.00 0.00 N ATOM 523 CA SER A 35 16.447 8.080 -7.587 1.00 0.00 C ATOM 524 C SER A 35 16.399 6.788 -6.795 1.00 0.00 C ATOM 525 O SER A 35 17.350 6.007 -6.803 1.00 0.00 O ATOM 526 CB SER A 35 16.740 9.256 -6.654 1.00 0.00 C ATOM 527 OG SER A 35 17.810 8.910 -5.782 1.00 0.00 O ATOM 0 H SER A 35 14.677 9.137 -7.984 1.00 0.00 H new ATOM 0 HA SER A 35 17.243 8.003 -8.328 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.001 10.140 -7.236 1.00 0.00 H new ATOM 0 HB3 SER A 35 15.851 9.506 -6.075 1.00 0.00 H new ATOM 0 HG SER A 35 18.001 9.662 -5.184 1.00 0.00 H new ATOM 533 N ILE A 36 15.282 6.559 -6.141 1.00 0.00 N ATOM 534 CA ILE A 36 15.090 5.348 -5.368 1.00 0.00 C ATOM 535 C ILE A 36 14.968 4.162 -6.285 1.00 0.00 C ATOM 536 O ILE A 36 15.470 3.086 -5.984 1.00 0.00 O ATOM 537 CB ILE A 36 13.855 5.502 -4.467 1.00 0.00 C ATOM 538 CG1 ILE A 36 14.260 6.163 -3.147 1.00 0.00 C ATOM 539 CG2 ILE A 36 13.234 4.135 -4.153 1.00 0.00 C ATOM 540 CD1 ILE A 36 15.149 7.386 -3.381 1.00 0.00 C ATOM 0 H ILE A 36 14.487 7.198 -6.128 1.00 0.00 H new ATOM 0 HA ILE A 36 15.956 5.179 -4.728 1.00 0.00 H new ATOM 0 HB ILE A 36 13.126 6.117 -4.995 1.00 0.00 H new ATOM 0 HG12 ILE A 36 13.366 6.461 -2.599 1.00 0.00 H new ATOM 0 HG13 ILE A 36 14.789 5.441 -2.525 1.00 0.00 H new ATOM 0 HG21 ILE A 36 12.361 4.270 -3.514 1.00 0.00 H new ATOM 0 HG22 ILE A 36 12.932 3.651 -5.082 1.00 0.00 H new ATOM 0 HG23 ILE A 36 13.967 3.512 -3.640 1.00 0.00 H new ATOM 0 HD11 ILE A 36 15.417 7.830 -2.422 1.00 0.00 H new ATOM 0 HD12 ILE A 36 16.055 7.082 -3.906 1.00 0.00 H new ATOM 0 HD13 ILE A 36 14.610 8.118 -3.982 1.00 0.00 H new ATOM 552 N LYS A 37 14.279 4.339 -7.384 1.00 0.00 N ATOM 553 CA LYS A 37 14.098 3.246 -8.282 1.00 0.00 C ATOM 554 C LYS A 37 15.471 2.784 -8.745 1.00 0.00 C ATOM 555 O LYS A 37 15.752 1.588 -8.800 1.00 0.00 O ATOM 556 CB LYS A 37 13.247 3.711 -9.476 1.00 0.00 C ATOM 557 CG LYS A 37 12.432 2.548 -9.990 1.00 0.00 C ATOM 558 CD LYS A 37 11.489 3.013 -11.099 1.00 0.00 C ATOM 559 CE LYS A 37 10.589 1.850 -11.527 1.00 0.00 C ATOM 560 NZ LYS A 37 11.424 0.733 -12.055 1.00 0.00 N ATOM 0 H LYS A 37 13.844 5.217 -7.668 1.00 0.00 H new ATOM 0 HA LYS A 37 13.583 2.419 -7.794 1.00 0.00 H new ATOM 0 HB2 LYS A 37 12.589 4.526 -9.173 1.00 0.00 H new ATOM 0 HB3 LYS A 37 13.890 4.098 -10.267 1.00 0.00 H new ATOM 0 HG2 LYS A 37 13.094 1.770 -10.369 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.857 2.109 -9.175 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.881 3.847 -10.748 1.00 0.00 H new ATOM 0 HD3 LYS A 37 12.064 3.375 -11.952 1.00 0.00 H new ATOM 0 HE2 LYS A 37 9.998 1.505 -10.679 1.00 0.00 H new ATOM 0 HE3 LYS A 37 9.887 2.184 -12.291 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.823 0.071 -12.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 12.158 1.116 -12.685 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 11.874 0.232 -11.263 1.00 0.00 H new ATOM 574 N GLY A 38 16.337 3.747 -9.023 1.00 0.00 N ATOM 575 CA GLY A 38 17.698 3.441 -9.426 1.00 0.00 C ATOM 576 C GLY A 38 18.456 2.809 -8.259 1.00 0.00 C ATOM 577 O GLY A 38 19.285 1.918 -8.455 1.00 0.00 O ATOM 0 H GLY A 38 16.121 4.743 -8.977 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.690 2.760 -10.277 1.00 0.00 H new ATOM 0 HA3 GLY A 38 18.204 4.351 -9.750 1.00 0.00 H new ATOM 581 N PHE A 39 18.172 3.282 -7.041 1.00 0.00 N ATOM 582 CA PHE A 39 18.848 2.760 -5.863 1.00 0.00 C ATOM 583 C PHE A 39 18.362 1.354 -5.560 1.00 0.00 C ATOM 584 O PHE A 39 19.159 0.427 -5.435 1.00 0.00 O ATOM 585 CB PHE A 39 18.608 3.683 -4.660 1.00 0.00 C ATOM 586 CG PHE A 39 19.704 3.495 -3.630 1.00 0.00 C ATOM 587 CD1 PHE A 39 21.020 3.862 -3.942 1.00 0.00 C ATOM 588 CD2 PHE A 39 19.407 2.964 -2.369 1.00 0.00 C ATOM 589 CE1 PHE A 39 22.037 3.696 -2.994 1.00 0.00 C ATOM 590 CE2 PHE A 39 20.426 2.798 -1.422 1.00 0.00 C ATOM 591 CZ PHE A 39 21.741 3.164 -1.736 1.00 0.00 C ATOM 0 H PHE A 39 17.488 4.015 -6.853 1.00 0.00 H new ATOM 0 HA PHE A 39 19.919 2.721 -6.061 1.00 0.00 H new ATOM 0 HB2 PHE A 39 18.582 4.722 -4.989 1.00 0.00 H new ATOM 0 HB3 PHE A 39 17.638 3.466 -4.213 1.00 0.00 H new ATOM 0 HD1 PHE A 39 21.250 4.273 -4.914 1.00 0.00 H new ATOM 0 HD2 PHE A 39 18.393 2.683 -2.126 1.00 0.00 H new ATOM 0 HE1 PHE A 39 23.051 3.979 -3.235 1.00 0.00 H new ATOM 0 HE2 PHE A 39 20.197 2.388 -0.449 1.00 0.00 H new ATOM 0 HZ PHE A 39 22.526 3.035 -1.006 1.00 0.00 H new ATOM 601 N LYS A 40 17.057 1.195 -5.479 1.00 0.00 N ATOM 602 CA LYS A 40 16.497 -0.121 -5.229 1.00 0.00 C ATOM 603 C LYS A 40 16.820 -1.062 -6.373 1.00 0.00 C ATOM 604 O LYS A 40 17.128 -2.232 -6.154 1.00 0.00 O ATOM 605 CB LYS A 40 14.985 -0.030 -5.029 1.00 0.00 C ATOM 606 CG LYS A 40 14.696 0.514 -3.635 1.00 0.00 C ATOM 607 CD LYS A 40 13.190 0.697 -3.468 1.00 0.00 C ATOM 608 CE LYS A 40 12.877 1.059 -2.014 1.00 0.00 C ATOM 609 NZ LYS A 40 13.634 2.280 -1.623 1.00 0.00 N ATOM 0 H LYS A 40 16.373 1.945 -5.580 1.00 0.00 H new ATOM 0 HA LYS A 40 16.945 -0.517 -4.317 1.00 0.00 H new ATOM 0 HB2 LYS A 40 14.545 0.620 -5.785 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.530 -1.013 -5.150 1.00 0.00 H new ATOM 0 HG2 LYS A 40 15.077 -0.172 -2.878 1.00 0.00 H new ATOM 0 HG3 LYS A 40 15.208 1.465 -3.490 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.832 1.482 -4.134 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.669 -0.219 -3.746 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.807 1.230 -1.895 1.00 0.00 H new ATOM 0 HE3 LYS A 40 13.143 0.230 -1.358 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 13.903 2.216 -0.620 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 14.491 2.359 -2.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 13.038 3.120 -1.768 1.00 0.00 H new ATOM 623 N LYS A 41 16.756 -0.553 -7.591 1.00 0.00 N ATOM 624 CA LYS A 41 17.059 -1.381 -8.740 1.00 0.00 C ATOM 625 C LYS A 41 18.497 -1.872 -8.677 1.00 0.00 C ATOM 626 O LYS A 41 18.794 -3.012 -9.032 1.00 0.00 O ATOM 627 CB LYS A 41 16.825 -0.609 -10.042 1.00 0.00 C ATOM 628 CG LYS A 41 17.198 -1.485 -11.242 1.00 0.00 C ATOM 629 CD LYS A 41 16.887 -0.732 -12.535 1.00 0.00 C ATOM 630 CE LYS A 41 17.245 -1.612 -13.731 1.00 0.00 C ATOM 631 NZ LYS A 41 18.693 -1.953 -13.678 1.00 0.00 N ATOM 0 H LYS A 41 16.502 0.411 -7.806 1.00 0.00 H new ATOM 0 HA LYS A 41 16.391 -2.242 -8.722 1.00 0.00 H new ATOM 0 HB2 LYS A 41 15.780 -0.306 -10.113 1.00 0.00 H new ATOM 0 HB3 LYS A 41 17.422 0.303 -10.047 1.00 0.00 H new ATOM 0 HG2 LYS A 41 18.256 -1.742 -11.204 1.00 0.00 H new ATOM 0 HG3 LYS A 41 16.641 -2.421 -11.210 1.00 0.00 H new ATOM 0 HD2 LYS A 41 15.831 -0.465 -12.569 1.00 0.00 H new ATOM 0 HD3 LYS A 41 17.452 0.199 -12.572 1.00 0.00 H new ATOM 0 HE2 LYS A 41 16.645 -2.522 -13.719 1.00 0.00 H new ATOM 0 HE3 LYS A 41 17.016 -1.091 -14.661 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 19.105 -1.867 -14.629 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 19.180 -1.302 -13.029 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 18.808 -2.929 -13.338 1.00 0.00 H new ATOM 645 N ALA A 42 19.385 -1.001 -8.230 1.00 0.00 N ATOM 646 CA ALA A 42 20.791 -1.352 -8.132 1.00 0.00 C ATOM 647 C ALA A 42 21.006 -2.428 -7.070 1.00 0.00 C ATOM 648 O ALA A 42 21.853 -3.309 -7.231 1.00 0.00 O ATOM 649 CB ALA A 42 21.607 -0.104 -7.796 1.00 0.00 C ATOM 0 H ALA A 42 19.160 -0.052 -7.931 1.00 0.00 H new ATOM 0 HA ALA A 42 21.123 -1.752 -9.090 1.00 0.00 H new ATOM 0 HB1 ALA A 42 22.662 -0.368 -7.723 1.00 0.00 H new ATOM 0 HB2 ALA A 42 21.473 0.641 -8.581 1.00 0.00 H new ATOM 0 HB3 ALA A 42 21.269 0.307 -6.845 1.00 0.00 H new ATOM 655 N MET A 43 20.235 -2.358 -5.990 1.00 0.00 N ATOM 656 CA MET A 43 20.345 -3.333 -4.909 1.00 0.00 C ATOM 657 C MET A 43 19.384 -4.489 -5.142 1.00 0.00 C ATOM 658 O MET A 43 19.806 -5.626 -5.354 1.00 0.00 O ATOM 659 CB MET A 43 20.018 -2.666 -3.575 1.00 0.00 C ATOM 660 CG MET A 43 20.982 -1.505 -3.341 1.00 0.00 C ATOM 661 SD MET A 43 20.742 -0.854 -1.669 1.00 0.00 S ATOM 662 CE MET A 43 19.073 -0.200 -1.910 1.00 0.00 C ATOM 0 H MET A 43 19.528 -1.638 -5.839 1.00 0.00 H new ATOM 0 HA MET A 43 21.366 -3.715 -4.887 1.00 0.00 H new ATOM 0 HB2 MET A 43 18.990 -2.305 -3.579 1.00 0.00 H new ATOM 0 HB3 MET A 43 20.099 -3.390 -2.764 1.00 0.00 H new ATOM 0 HG2 MET A 43 22.011 -1.841 -3.468 1.00 0.00 H new ATOM 0 HG3 MET A 43 20.809 -0.720 -4.077 1.00 0.00 H new ATOM 0 HE1 MET A 43 18.853 0.532 -1.133 1.00 0.00 H new ATOM 0 HE2 MET A 43 19.007 0.278 -2.887 1.00 0.00 H new ATOM 0 HE3 MET A 43 18.351 -1.015 -1.856 1.00 0.00 H new ATOM 672 N SER A 44 18.088 -4.186 -5.106 1.00 0.00 N ATOM 673 CA SER A 44 17.062 -5.203 -5.315 1.00 0.00 C ATOM 674 C SER A 44 17.459 -6.522 -4.648 1.00 0.00 C ATOM 675 O SER A 44 17.182 -6.736 -3.468 1.00 0.00 O ATOM 676 CB SER A 44 16.855 -5.405 -6.816 1.00 0.00 C ATOM 677 OG SER A 44 18.040 -5.947 -7.388 1.00 0.00 O ATOM 0 H SER A 44 17.725 -3.248 -4.935 1.00 0.00 H new ATOM 0 HA SER A 44 16.130 -4.868 -4.861 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.014 -6.076 -6.991 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.610 -4.455 -7.292 1.00 0.00 H new ATOM 0 HG SER A 44 17.908 -6.079 -8.350 1.00 0.00 H new ATOM 683 N ASP A 45 18.121 -7.394 -5.401 1.00 0.00 N ATOM 684 CA ASP A 45 18.564 -8.673 -4.859 1.00 0.00 C ATOM 685 C ASP A 45 17.396 -9.429 -4.231 1.00 0.00 C ATOM 686 O ASP A 45 17.570 -10.157 -3.253 1.00 0.00 O ATOM 687 CB ASP A 45 19.649 -8.437 -3.807 1.00 0.00 C ATOM 688 CG ASP A 45 20.935 -7.968 -4.481 1.00 0.00 C ATOM 689 OD1 ASP A 45 21.026 -8.095 -5.691 1.00 0.00 O ATOM 690 OD2 ASP A 45 21.810 -7.489 -3.779 1.00 0.00 O ATOM 0 H ASP A 45 18.361 -7.240 -6.380 1.00 0.00 H new ATOM 0 HA ASP A 45 18.967 -9.274 -5.674 1.00 0.00 H new ATOM 0 HB2 ASP A 45 19.313 -7.691 -3.087 1.00 0.00 H new ATOM 0 HB3 ASP A 45 19.834 -9.356 -3.251 1.00 0.00 H new ATOM 695 N ASP A 46 16.206 -9.255 -4.802 1.00 0.00 N ATOM 696 CA ASP A 46 15.006 -9.924 -4.298 1.00 0.00 C ATOM 697 C ASP A 46 14.714 -11.179 -5.114 1.00 0.00 C ATOM 698 O ASP A 46 13.557 -11.514 -5.363 1.00 0.00 O ATOM 699 CB ASP A 46 13.811 -8.975 -4.380 1.00 0.00 C ATOM 700 CG ASP A 46 13.954 -7.862 -3.348 1.00 0.00 C ATOM 701 OD1 ASP A 46 14.786 -8.002 -2.465 1.00 0.00 O ATOM 702 OD2 ASP A 46 13.232 -6.885 -3.456 1.00 0.00 O ATOM 0 H ASP A 46 16.046 -8.657 -5.613 1.00 0.00 H new ATOM 0 HA ASP A 46 15.177 -10.208 -3.260 1.00 0.00 H new ATOM 0 HB2 ASP A 46 13.744 -8.547 -5.380 1.00 0.00 H new ATOM 0 HB3 ASP A 46 12.887 -9.526 -4.206 1.00 0.00 H new ATOM 707 N GLU A 47 15.772 -11.867 -5.522 1.00 0.00 N ATOM 708 CA GLU A 47 15.624 -13.087 -6.311 1.00 0.00 C ATOM 709 C GLU A 47 14.751 -12.833 -7.535 1.00 0.00 C ATOM 710 O GLU A 47 13.801 -13.571 -7.800 1.00 0.00 O ATOM 711 CB GLU A 47 15.004 -14.182 -5.448 1.00 0.00 C ATOM 712 CG GLU A 47 15.616 -14.118 -4.053 1.00 0.00 C ATOM 713 CD GLU A 47 15.134 -15.297 -3.214 1.00 0.00 C ATOM 714 OE1 GLU A 47 14.980 -16.371 -3.774 1.00 0.00 O ATOM 715 OE2 GLU A 47 14.924 -15.110 -2.028 1.00 0.00 O ATOM 0 H GLU A 47 16.737 -11.605 -5.322 1.00 0.00 H new ATOM 0 HA GLU A 47 16.609 -13.406 -6.651 1.00 0.00 H new ATOM 0 HB2 GLU A 47 13.923 -14.051 -5.392 1.00 0.00 H new ATOM 0 HB3 GLU A 47 15.184 -15.160 -5.894 1.00 0.00 H new ATOM 0 HG2 GLU A 47 16.704 -14.133 -4.124 1.00 0.00 H new ATOM 0 HG3 GLU A 47 15.341 -13.181 -3.569 1.00 0.00 H new ATOM 722 N PRO A 48 15.060 -11.808 -8.280 1.00 0.00 N ATOM 723 CA PRO A 48 14.297 -11.441 -9.510 1.00 0.00 C ATOM 724 C PRO A 48 14.419 -12.513 -10.593 1.00 0.00 C ATOM 725 O PRO A 48 13.982 -12.257 -11.703 1.00 0.00 O ATOM 726 CB PRO A 48 14.939 -10.113 -9.952 1.00 0.00 C ATOM 727 CG PRO A 48 16.311 -10.129 -9.353 1.00 0.00 C ATOM 728 CD PRO A 48 16.178 -10.885 -8.032 1.00 0.00 C ATOM 0 HA PRO A 48 13.226 -11.351 -9.327 1.00 0.00 H new ATOM 0 HB2 PRO A 48 14.983 -10.038 -11.039 1.00 0.00 H new ATOM 0 HB3 PRO A 48 14.363 -9.258 -9.597 1.00 0.00 H new ATOM 0 HG2 PRO A 48 17.022 -10.622 -10.016 1.00 0.00 H new ATOM 0 HG3 PRO A 48 16.678 -9.116 -9.189 1.00 0.00 H new ATOM 0 HD2 PRO A 48 17.094 -11.421 -7.781 1.00 0.00 H new ATOM 0 HD3 PRO A 48 15.966 -10.211 -7.202 1.00 0.00 H new TER 736 PRO A 48