USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=12 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 -107:sc= -2! (180deg=-2.47!) USER MOD Single : A 1 MET N :NH3+ -159:sc= -4.29! (180deg=-7.06!) USER MOD Single : A 5 SER OG : rot 180:sc= -0.194 USER MOD Single : A 8 GLN :FLIP amide:sc= -0.332 F(o=-3.4!,f=-0.33) USER MOD Single : A 22 THR OG1 : rot 13:sc= 0.628 USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ -126:sc= -3.38! (180deg=-7.76!) 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 66:sc= 1.1 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 161:sc= -0.0565 (180deg=-0.594) USER MOD Single : A 43 MET CE :methyl 153:sc= -2.42 (180deg=-6.17!) USER MOD Single : A 44 SER OG : rot -44:sc= 0.541 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.056 10.661 17.749 1.00 0.00 N ATOM 2 CA MET A 1 9.276 9.314 17.149 1.00 0.00 C ATOM 3 C MET A 1 8.421 8.300 17.902 1.00 0.00 C ATOM 4 O MET A 1 8.458 7.103 17.615 1.00 0.00 O ATOM 5 CB MET A 1 10.774 8.956 17.255 1.00 0.00 C ATOM 6 CG MET A 1 11.504 9.343 15.962 1.00 0.00 C ATOM 7 SD MET A 1 11.028 11.022 15.478 1.00 0.00 S ATOM 8 CE MET A 1 11.777 11.896 16.874 1.00 0.00 C ATOM 0 H1 MET A 1 9.327 11.395 17.064 1.00 0.00 H new ATOM 0 H2 MET A 1 8.052 10.771 17.995 1.00 0.00 H new ATOM 0 H3 MET A 1 9.636 10.758 18.607 1.00 0.00 H new ATOM 0 HA MET A 1 8.990 9.307 16.097 1.00 0.00 H new ATOM 0 HB2 MET A 1 11.220 9.476 18.103 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.888 7.888 17.440 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.582 9.288 16.110 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.255 8.640 15.167 1.00 0.00 H new ATOM 0 HE1 MET A 1 10.994 12.242 17.549 1.00 0.00 H new ATOM 0 HE2 MET A 1 12.446 11.222 17.409 1.00 0.00 H new ATOM 0 HE3 MET A 1 12.343 12.752 16.506 1.00 0.00 H new ATOM 20 N GLY A 2 7.650 8.793 18.865 1.00 0.00 N ATOM 21 CA GLY A 2 6.785 7.932 19.659 1.00 0.00 C ATOM 22 C GLY A 2 5.738 7.254 18.783 1.00 0.00 C ATOM 23 O GLY A 2 5.355 6.111 19.030 1.00 0.00 O ATOM 0 H GLY A 2 7.607 9.781 19.113 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.385 7.176 20.166 1.00 0.00 H new ATOM 0 HA3 GLY A 2 6.292 8.520 20.433 1.00 0.00 H new ATOM 27 N GLY A 3 5.281 7.965 17.758 1.00 0.00 N ATOM 28 CA GLY A 3 4.285 7.428 16.851 1.00 0.00 C ATOM 29 C GLY A 3 4.337 8.174 15.531 1.00 0.00 C ATOM 30 O GLY A 3 3.375 8.173 14.764 1.00 0.00 O ATOM 0 H GLY A 3 5.587 8.913 17.538 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.465 6.366 16.686 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.292 7.519 17.292 1.00 0.00 H new ATOM 34 N ILE A 4 5.475 8.816 15.277 1.00 0.00 N ATOM 35 CA ILE A 4 5.656 9.573 14.044 1.00 0.00 C ATOM 36 C ILE A 4 6.287 8.694 12.979 1.00 0.00 C ATOM 37 O ILE A 4 7.480 8.391 13.022 1.00 0.00 O ATOM 38 CB ILE A 4 6.546 10.802 14.295 1.00 0.00 C ATOM 39 CG1 ILE A 4 5.818 11.818 15.212 1.00 0.00 C ATOM 40 CG2 ILE A 4 6.889 11.467 12.960 1.00 0.00 C ATOM 41 CD1 ILE A 4 6.195 11.554 16.666 1.00 0.00 C ATOM 0 H ILE A 4 6.279 8.827 15.904 1.00 0.00 H new ATOM 0 HA ILE A 4 4.678 9.909 13.699 1.00 0.00 H new ATOM 0 HB ILE A 4 7.462 10.479 14.789 1.00 0.00 H new ATOM 0 HG12 ILE A 4 6.091 12.836 14.934 1.00 0.00 H new ATOM 0 HG13 ILE A 4 4.739 11.731 15.084 1.00 0.00 H new ATOM 0 HG21 ILE A 4 7.520 12.338 13.139 1.00 0.00 H new ATOM 0 HG22 ILE A 4 7.421 10.758 12.326 1.00 0.00 H new ATOM 0 HG23 ILE A 4 5.971 11.780 12.463 1.00 0.00 H new ATOM 0 HD11 ILE A 4 5.683 12.269 17.310 1.00 0.00 H new ATOM 0 HD12 ILE A 4 5.899 10.541 16.940 1.00 0.00 H new ATOM 0 HD13 ILE A 4 7.273 11.663 16.788 1.00 0.00 H new ATOM 53 N SER A 5 5.465 8.296 12.026 1.00 0.00 N ATOM 54 CA SER A 5 5.917 7.451 10.928 1.00 0.00 C ATOM 55 C SER A 5 5.046 7.678 9.689 1.00 0.00 C ATOM 56 O SER A 5 4.834 8.813 9.276 1.00 0.00 O ATOM 57 CB SER A 5 5.861 5.980 11.353 1.00 0.00 C ATOM 58 OG SER A 5 6.675 5.799 12.503 1.00 0.00 O ATOM 0 H SER A 5 4.476 8.544 11.987 1.00 0.00 H new ATOM 0 HA SER A 5 6.946 7.712 10.679 1.00 0.00 H new ATOM 0 HB2 SER A 5 4.833 5.690 11.570 1.00 0.00 H new ATOM 0 HB3 SER A 5 6.208 5.340 10.542 1.00 0.00 H new ATOM 0 HG SER A 5 6.643 4.860 12.782 1.00 0.00 H new ATOM 64 N ILE A 6 4.542 6.597 9.114 1.00 0.00 N ATOM 65 CA ILE A 6 3.701 6.669 7.931 1.00 0.00 C ATOM 66 C ILE A 6 2.450 7.497 8.215 1.00 0.00 C ATOM 67 O ILE A 6 1.975 8.235 7.353 1.00 0.00 O ATOM 68 CB ILE A 6 3.340 5.236 7.500 1.00 0.00 C ATOM 69 CG1 ILE A 6 4.498 4.622 6.700 1.00 0.00 C ATOM 70 CG2 ILE A 6 2.072 5.235 6.645 1.00 0.00 C ATOM 71 CD1 ILE A 6 5.794 4.743 7.498 1.00 0.00 C ATOM 0 H ILE A 6 4.704 5.649 9.453 1.00 0.00 H new ATOM 0 HA ILE A 6 4.236 7.163 7.120 1.00 0.00 H new ATOM 0 HB ILE A 6 3.161 4.642 8.396 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.289 3.574 6.484 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.601 5.131 5.741 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.833 4.213 6.350 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.245 5.650 7.221 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.234 5.842 5.754 1.00 0.00 H new ATOM 0 HD11 ILE A 6 6.614 4.307 6.928 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.006 5.795 7.691 1.00 0.00 H new ATOM 0 HD13 ILE A 6 5.689 4.214 8.445 1.00 0.00 H new ATOM 83 N TRP A 7 1.916 7.365 9.420 1.00 0.00 N ATOM 84 CA TRP A 7 0.719 8.104 9.790 1.00 0.00 C ATOM 85 C TRP A 7 0.992 9.595 9.739 1.00 0.00 C ATOM 86 O TRP A 7 0.213 10.349 9.175 1.00 0.00 O ATOM 87 CB TRP A 7 0.301 7.735 11.221 1.00 0.00 C ATOM 88 CG TRP A 7 -0.439 6.447 11.226 1.00 0.00 C ATOM 89 CD1 TRP A 7 0.019 5.289 11.741 1.00 0.00 C ATOM 90 CD2 TRP A 7 -1.765 6.180 10.706 1.00 0.00 C ATOM 91 NE1 TRP A 7 -0.955 4.315 11.573 1.00 0.00 N ATOM 92 CE2 TRP A 7 -2.076 4.823 10.934 1.00 0.00 C ATOM 93 CE3 TRP A 7 -2.720 6.985 10.064 1.00 0.00 C ATOM 94 CZ2 TRP A 7 -3.299 4.280 10.536 1.00 0.00 C ATOM 95 CZ3 TRP A 7 -3.947 6.446 9.661 1.00 0.00 C ATOM 96 CH2 TRP A 7 -4.238 5.098 9.897 1.00 0.00 C ATOM 0 H TRP A 7 2.288 6.759 10.152 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.076 7.849 9.090 1.00 0.00 H new ATOM 0 HB2 TRP A 7 1.183 7.658 11.856 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -0.325 8.523 11.639 1.00 0.00 H new ATOM 0 HD1 TRP A 7 0.983 5.143 12.206 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -0.859 3.347 11.881 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -2.506 8.027 9.880 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -3.519 3.239 10.719 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -4.673 7.074 9.165 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -5.188 4.688 9.586 1.00 0.00 H new ATOM 107 N GLN A 8 2.097 10.023 10.314 1.00 0.00 N ATOM 108 CA GLN A 8 2.414 11.436 10.303 1.00 0.00 C ATOM 109 C GLN A 8 2.639 11.874 8.866 1.00 0.00 C ATOM 110 O GLN A 8 2.217 12.956 8.467 1.00 0.00 O ATOM 111 CB GLN A 8 3.661 11.701 11.175 1.00 0.00 C ATOM 112 CG GLN A 8 3.380 12.820 12.183 1.00 0.00 C ATOM 113 CD GLN A 8 2.386 12.323 13.225 1.00 0.00 C ATOM 114 OE1 GLN A 8 1.962 11.088 13.170 1.00 0.00 O flip ATOM 115 NE2 GLN A 8 1.980 13.076 14.110 1.00 0.00 N flip ATOM 0 H GLN A 8 2.778 9.427 10.785 1.00 0.00 H new ATOM 0 HA GLN A 8 1.590 12.013 10.721 1.00 0.00 H new ATOM 0 HB2 GLN A 8 3.944 10.790 11.703 1.00 0.00 H new ATOM 0 HB3 GLN A 8 4.504 11.977 10.541 1.00 0.00 H new ATOM 0 HG2 GLN A 8 4.306 13.130 12.667 1.00 0.00 H new ATOM 0 HG3 GLN A 8 2.980 13.695 11.670 1.00 0.00 H new ATOM 0 HE21 GLN A 8 2.312 14.040 14.152 1.00 0.00 H new ATOM 0 HE22 GLN A 8 1.312 12.736 14.802 1.00 0.00 H new ATOM 124 N LEU A 9 3.283 11.015 8.095 1.00 0.00 N ATOM 125 CA LEU A 9 3.536 11.312 6.696 1.00 0.00 C ATOM 126 C LEU A 9 2.248 11.375 5.906 1.00 0.00 C ATOM 127 O LEU A 9 2.113 12.170 4.981 1.00 0.00 O ATOM 128 CB LEU A 9 4.439 10.273 6.056 1.00 0.00 C ATOM 129 CG LEU A 9 5.842 10.355 6.651 1.00 0.00 C ATOM 130 CD1 LEU A 9 6.681 9.259 6.018 1.00 0.00 C ATOM 131 CD2 LEU A 9 6.480 11.730 6.366 1.00 0.00 C ATOM 0 H LEU A 9 3.638 10.113 8.411 1.00 0.00 H new ATOM 0 HA LEU A 9 4.030 12.283 6.674 1.00 0.00 H new ATOM 0 HB2 LEU A 9 4.027 9.276 6.214 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.483 10.433 4.979 1.00 0.00 H new ATOM 0 HG LEU A 9 5.791 10.228 7.732 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.692 9.293 6.425 1.00 0.00 H new ATOM 0 HD12 LEU A 9 6.235 8.288 6.235 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.719 9.408 4.939 1.00 0.00 H new ATOM 0 HD21 LEU A 9 7.479 11.764 6.800 1.00 0.00 H new ATOM 0 HD22 LEU A 9 6.546 11.884 5.289 1.00 0.00 H new ATOM 0 HD23 LEU A 9 5.866 12.515 6.808 1.00 0.00 H new ATOM 143 N LEU A 10 1.332 10.488 6.227 1.00 0.00 N ATOM 144 CA LEU A 10 0.088 10.423 5.482 1.00 0.00 C ATOM 145 C LEU A 10 -0.699 11.714 5.644 1.00 0.00 C ATOM 146 O LEU A 10 -1.107 12.323 4.660 1.00 0.00 O ATOM 147 CB LEU A 10 -0.751 9.235 5.999 1.00 0.00 C ATOM 148 CG LEU A 10 -0.331 7.918 5.327 1.00 0.00 C ATOM 149 CD1 LEU A 10 -0.886 6.732 6.127 1.00 0.00 C ATOM 150 CD2 LEU A 10 -0.902 7.851 3.907 1.00 0.00 C ATOM 0 H LEU A 10 1.419 9.811 6.985 1.00 0.00 H new ATOM 0 HA LEU A 10 0.314 10.286 4.425 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -0.634 9.148 7.079 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -1.807 9.423 5.807 1.00 0.00 H new ATOM 0 HG LEU A 10 0.758 7.875 5.293 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.587 5.799 5.649 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.492 6.762 7.143 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -1.974 6.791 6.158 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.600 6.915 3.437 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -1.990 7.901 3.950 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.523 8.689 3.322 1.00 0.00 H new ATOM 162 N ILE A 11 -0.882 12.150 6.869 1.00 0.00 N ATOM 163 CA ILE A 11 -1.590 13.394 7.093 1.00 0.00 C ATOM 164 C ILE A 11 -0.764 14.541 6.544 1.00 0.00 C ATOM 165 O ILE A 11 -1.283 15.432 5.882 1.00 0.00 O ATOM 166 CB ILE A 11 -1.876 13.607 8.589 1.00 0.00 C ATOM 167 CG1 ILE A 11 -2.967 12.626 9.068 1.00 0.00 C ATOM 168 CG2 ILE A 11 -2.338 15.050 8.830 1.00 0.00 C ATOM 169 CD1 ILE A 11 -2.345 11.268 9.391 1.00 0.00 C ATOM 0 H ILE A 11 -0.559 11.675 7.712 1.00 0.00 H new ATOM 0 HA ILE A 11 -2.549 13.353 6.577 1.00 0.00 H new ATOM 0 HB ILE A 11 -0.961 13.422 9.151 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -3.465 13.026 9.951 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -3.729 12.512 8.297 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -2.539 15.195 9.891 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -1.557 15.740 8.511 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -3.247 15.241 8.259 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.123 10.583 9.728 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -1.868 10.865 8.498 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -1.600 11.387 10.178 1.00 0.00 H new ATOM 181 N ILE A 12 0.528 14.518 6.830 1.00 0.00 N ATOM 182 CA ILE A 12 1.394 15.569 6.363 1.00 0.00 C ATOM 183 C ILE A 12 1.467 15.595 4.847 1.00 0.00 C ATOM 184 O ILE A 12 1.350 16.653 4.241 1.00 0.00 O ATOM 185 CB ILE A 12 2.783 15.384 6.969 1.00 0.00 C ATOM 186 CG1 ILE A 12 2.730 15.718 8.464 1.00 0.00 C ATOM 187 CG2 ILE A 12 3.788 16.283 6.263 1.00 0.00 C ATOM 188 CD1 ILE A 12 4.013 15.242 9.141 1.00 0.00 C ATOM 0 H ILE A 12 0.988 13.790 7.376 1.00 0.00 H new ATOM 0 HA ILE A 12 0.984 16.528 6.682 1.00 0.00 H new ATOM 0 HB ILE A 12 3.099 14.349 6.841 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.611 16.793 8.603 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.865 15.239 8.923 1.00 0.00 H new ATOM 0 HG21 ILE A 12 4.775 16.142 6.704 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.824 16.027 5.204 1.00 0.00 H new ATOM 0 HG23 ILE A 12 3.486 17.324 6.375 1.00 0.00 H new ATOM 0 HD11 ILE A 12 3.974 15.480 10.204 1.00 0.00 H new ATOM 0 HD12 ILE A 12 4.113 14.164 9.014 1.00 0.00 H new ATOM 0 HD13 ILE A 12 4.870 15.741 8.689 1.00 0.00 H new ATOM 200 N ALA A 13 1.657 14.436 4.247 1.00 0.00 N ATOM 201 CA ALA A 13 1.749 14.339 2.799 1.00 0.00 C ATOM 202 C ALA A 13 0.434 14.722 2.133 1.00 0.00 C ATOM 203 O ALA A 13 0.431 15.354 1.082 1.00 0.00 O ATOM 204 CB ALA A 13 2.149 12.917 2.410 1.00 0.00 C ATOM 0 H ALA A 13 1.751 13.547 4.738 1.00 0.00 H new ATOM 0 HA ALA A 13 2.509 15.039 2.452 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.218 12.843 1.325 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.116 12.677 2.853 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.399 12.215 2.775 1.00 0.00 H new ATOM 210 N VAL A 14 -0.682 14.347 2.737 1.00 0.00 N ATOM 211 CA VAL A 14 -1.978 14.676 2.161 1.00 0.00 C ATOM 212 C VAL A 14 -2.222 16.168 2.216 1.00 0.00 C ATOM 213 O VAL A 14 -2.675 16.750 1.245 1.00 0.00 O ATOM 214 CB VAL A 14 -3.087 13.914 2.897 1.00 0.00 C ATOM 215 CG1 VAL A 14 -4.465 14.425 2.447 1.00 0.00 C ATOM 216 CG2 VAL A 14 -2.970 12.408 2.590 1.00 0.00 C ATOM 0 H VAL A 14 -0.719 13.823 3.611 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.985 14.373 1.114 1.00 0.00 H new ATOM 0 HB VAL A 14 -2.979 14.077 3.969 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.246 13.878 2.975 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.550 15.488 2.673 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.577 14.272 1.374 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.759 11.868 3.114 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -3.070 12.247 1.517 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -1.998 12.043 2.922 1.00 0.00 H new ATOM 226 N ILE A 15 -1.905 16.773 3.347 1.00 0.00 N ATOM 227 CA ILE A 15 -2.091 18.201 3.515 1.00 0.00 C ATOM 228 C ILE A 15 -1.169 18.941 2.600 1.00 0.00 C ATOM 229 O ILE A 15 -1.560 19.912 1.970 1.00 0.00 O ATOM 230 CB ILE A 15 -1.811 18.599 4.949 1.00 0.00 C ATOM 231 CG1 ILE A 15 -2.881 17.989 5.834 1.00 0.00 C ATOM 232 CG2 ILE A 15 -1.852 20.126 5.087 1.00 0.00 C ATOM 233 CD1 ILE A 15 -2.491 18.154 7.301 1.00 0.00 C ATOM 0 H ILE A 15 -1.518 16.297 4.162 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.123 18.453 3.272 1.00 0.00 H new ATOM 0 HB ILE A 15 -0.824 18.243 5.243 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.840 18.471 5.646 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.004 16.932 5.597 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -1.650 20.403 6.121 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.098 20.570 4.438 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -2.838 20.491 4.800 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -3.262 17.715 7.934 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -1.541 17.651 7.484 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -2.391 19.214 7.534 1.00 0.00 H new ATOM 245 N VAL A 16 0.053 18.475 2.548 1.00 0.00 N ATOM 246 CA VAL A 16 1.055 19.104 1.733 1.00 0.00 C ATOM 247 C VAL A 16 0.673 19.012 0.300 1.00 0.00 C ATOM 248 O VAL A 16 0.861 19.960 -0.440 1.00 0.00 O ATOM 249 CB VAL A 16 2.417 18.389 1.975 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.284 18.334 0.710 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.223 19.102 3.052 1.00 0.00 C ATOM 0 H VAL A 16 0.377 17.657 3.064 1.00 0.00 H new ATOM 0 HA VAL A 16 1.143 20.158 1.999 1.00 0.00 H new ATOM 0 HB VAL A 16 2.167 17.374 2.285 1.00 0.00 H new ATOM 0 HG11 VAL A 16 4.222 17.826 0.934 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.753 17.790 -0.071 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.493 19.348 0.368 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.170 18.583 3.202 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.418 20.128 2.741 1.00 0.00 H new ATOM 0 HG23 VAL A 16 2.660 19.106 3.985 1.00 0.00 H new ATOM 261 N VAL A 17 0.185 17.892 -0.125 1.00 0.00 N ATOM 262 CA VAL A 17 -0.120 17.773 -1.512 1.00 0.00 C ATOM 263 C VAL A 17 -1.250 18.680 -1.943 1.00 0.00 C ATOM 264 O VAL A 17 -1.134 19.377 -2.945 1.00 0.00 O ATOM 265 CB VAL A 17 -0.379 16.302 -1.852 1.00 0.00 C ATOM 266 CG1 VAL A 17 -0.660 16.177 -3.325 1.00 0.00 C ATOM 267 CG2 VAL A 17 0.863 15.453 -1.544 1.00 0.00 C ATOM 0 H VAL A 17 -0.006 17.070 0.448 1.00 0.00 H new ATOM 0 HA VAL A 17 0.743 18.113 -2.085 1.00 0.00 H new ATOM 0 HB VAL A 17 -1.224 15.955 -1.258 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.845 15.132 -3.573 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.538 16.771 -3.580 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.199 16.537 -3.891 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.662 14.411 -1.791 1.00 0.00 H new ATOM 0 HG22 VAL A 17 1.705 15.811 -2.137 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.106 15.534 -0.484 1.00 0.00 H new ATOM 277 N LEU A 18 -2.300 18.739 -1.189 1.00 0.00 N ATOM 278 CA LEU A 18 -3.398 19.626 -1.538 1.00 0.00 C ATOM 279 C LEU A 18 -2.988 21.072 -1.297 1.00 0.00 C ATOM 280 O LEU A 18 -3.276 21.964 -2.100 1.00 0.00 O ATOM 281 CB LEU A 18 -4.671 19.256 -0.784 1.00 0.00 C ATOM 282 CG LEU A 18 -4.362 19.042 0.719 1.00 0.00 C ATOM 283 CD1 LEU A 18 -4.715 20.292 1.512 1.00 0.00 C ATOM 284 CD2 LEU A 18 -5.146 17.821 1.227 1.00 0.00 C ATOM 0 H LEU A 18 -2.434 18.197 -0.335 1.00 0.00 H new ATOM 0 HA LEU A 18 -3.623 19.510 -2.598 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -5.414 20.045 -0.901 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -5.101 18.348 -1.207 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.297 18.855 0.853 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -4.493 20.129 2.567 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -4.129 21.134 1.144 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -5.776 20.510 1.394 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -4.932 17.666 2.284 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -6.214 17.993 1.094 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -4.848 16.937 0.663 1.00 0.00 H new ATOM 296 N LEU A 19 -2.329 21.287 -0.170 1.00 0.00 N ATOM 297 CA LEU A 19 -1.882 22.613 0.218 1.00 0.00 C ATOM 298 C LEU A 19 -0.837 23.142 -0.762 1.00 0.00 C ATOM 299 O LEU A 19 -0.886 24.304 -1.156 1.00 0.00 O ATOM 300 CB LEU A 19 -1.296 22.518 1.626 1.00 0.00 C ATOM 301 CG LEU A 19 -0.707 23.844 2.110 1.00 0.00 C ATOM 302 CD1 LEU A 19 0.675 24.118 1.478 1.00 0.00 C ATOM 303 CD2 LEU A 19 -1.663 25.004 1.813 1.00 0.00 C ATOM 0 H LEU A 19 -2.091 20.553 0.497 1.00 0.00 H new ATOM 0 HA LEU A 19 -2.722 23.308 0.204 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -2.074 22.196 2.318 1.00 0.00 H new ATOM 0 HB3 LEU A 19 -0.520 21.753 1.641 1.00 0.00 H new ATOM 0 HG LEU A 19 -0.573 23.765 3.189 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.061 25.069 1.846 1.00 0.00 H new ATOM 0 HD12 LEU A 19 1.364 23.318 1.748 1.00 0.00 H new ATOM 0 HD13 LEU A 19 0.577 24.162 0.393 1.00 0.00 H new ATOM 0 HD21 LEU A 19 -1.224 25.937 2.166 1.00 0.00 H new ATOM 0 HD22 LEU A 19 -1.835 25.067 0.739 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -2.611 24.834 2.323 1.00 0.00 H new ATOM 315 N PHE A 20 0.094 22.294 -1.189 1.00 0.00 N ATOM 316 CA PHE A 20 1.092 22.760 -2.149 1.00 0.00 C ATOM 317 C PHE A 20 0.414 23.007 -3.476 1.00 0.00 C ATOM 318 O PHE A 20 0.774 23.916 -4.224 1.00 0.00 O ATOM 319 CB PHE A 20 2.270 21.777 -2.305 1.00 0.00 C ATOM 320 CG PHE A 20 3.385 22.173 -1.349 1.00 0.00 C ATOM 321 CD1 PHE A 20 3.280 21.910 0.023 1.00 0.00 C ATOM 322 CD2 PHE A 20 4.516 22.819 -1.848 1.00 0.00 C ATOM 323 CE1 PHE A 20 4.313 22.293 0.886 1.00 0.00 C ATOM 324 CE2 PHE A 20 5.548 23.200 -0.987 1.00 0.00 C ATOM 325 CZ PHE A 20 5.448 22.935 0.382 1.00 0.00 C ATOM 0 H PHE A 20 0.180 21.319 -0.901 1.00 0.00 H new ATOM 0 HA PHE A 20 1.523 23.688 -1.772 1.00 0.00 H new ATOM 0 HB2 PHE A 20 1.940 20.760 -2.095 1.00 0.00 H new ATOM 0 HB3 PHE A 20 2.635 21.789 -3.332 1.00 0.00 H new ATOM 0 HD1 PHE A 20 2.404 21.413 0.414 1.00 0.00 H new ATOM 0 HD2 PHE A 20 4.594 23.026 -2.905 1.00 0.00 H new ATOM 0 HE1 PHE A 20 4.233 22.092 1.944 1.00 0.00 H new ATOM 0 HE2 PHE A 20 6.422 23.699 -1.379 1.00 0.00 H new ATOM 0 HZ PHE A 20 6.246 23.226 1.049 1.00 0.00 H new ATOM 335 N GLY A 21 -0.587 22.195 -3.749 1.00 0.00 N ATOM 336 CA GLY A 21 -1.350 22.320 -4.986 1.00 0.00 C ATOM 337 C GLY A 21 -0.780 21.401 -6.039 1.00 0.00 C ATOM 338 O GLY A 21 -1.117 21.493 -7.218 1.00 0.00 O ATOM 0 H GLY A 21 -0.895 21.441 -3.135 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -2.396 22.074 -4.804 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -1.322 23.351 -5.338 1.00 0.00 H new ATOM 342 N THR A 22 0.077 20.503 -5.583 1.00 0.00 N ATOM 343 CA THR A 22 0.700 19.524 -6.452 1.00 0.00 C ATOM 344 C THR A 22 1.427 20.173 -7.606 1.00 0.00 C ATOM 345 O THR A 22 0.932 20.197 -8.732 1.00 0.00 O ATOM 346 CB THR A 22 -0.369 18.571 -6.967 1.00 0.00 C ATOM 347 OG1 THR A 22 -1.258 19.261 -7.834 1.00 0.00 O ATOM 348 CG2 THR A 22 -1.144 18.011 -5.763 1.00 0.00 C ATOM 0 H THR A 22 0.358 20.434 -4.605 1.00 0.00 H new ATOM 0 HA THR A 22 1.445 18.976 -5.876 1.00 0.00 H new ATOM 0 HB THR A 22 0.096 17.757 -7.523 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.875 20.132 -8.069 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.915 17.325 -6.114 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.458 17.479 -5.104 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.609 18.831 -5.216 1.00 0.00 H new ATOM 356 N LYS A 23 2.614 20.703 -7.324 1.00 0.00 N ATOM 357 CA LYS A 23 3.402 21.350 -8.360 1.00 0.00 C ATOM 358 C LYS A 23 4.894 21.146 -8.134 1.00 0.00 C ATOM 359 O LYS A 23 5.682 21.182 -9.080 1.00 0.00 O ATOM 360 CB LYS A 23 3.090 22.848 -8.401 1.00 0.00 C ATOM 361 CG LYS A 23 1.680 23.065 -8.965 1.00 0.00 C ATOM 362 CD LYS A 23 1.361 24.558 -9.030 1.00 0.00 C ATOM 363 CE LYS A 23 -0.040 24.746 -9.617 1.00 0.00 C ATOM 364 NZ LYS A 23 -0.369 26.196 -9.672 1.00 0.00 N ATOM 0 H LYS A 23 3.044 20.696 -6.399 1.00 0.00 H new ATOM 0 HA LYS A 23 3.135 20.894 -9.313 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.161 23.272 -7.399 1.00 0.00 H new ATOM 0 HB3 LYS A 23 3.823 23.366 -9.019 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.607 22.627 -9.960 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.948 22.556 -8.338 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.413 24.997 -8.034 1.00 0.00 H new ATOM 0 HD3 LYS A 23 2.099 25.074 -9.645 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.087 24.314 -10.617 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.774 24.219 -9.007 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -1.321 26.321 -10.071 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -0.341 26.595 -8.712 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 0.325 26.687 -10.271 1.00 0.00 H new ATOM 378 N LYS A 24 5.287 20.937 -6.881 1.00 0.00 N ATOM 379 CA LYS A 24 6.698 20.734 -6.566 1.00 0.00 C ATOM 380 C LYS A 24 7.043 19.246 -6.544 1.00 0.00 C ATOM 381 O LYS A 24 8.097 18.853 -7.024 1.00 0.00 O ATOM 382 CB LYS A 24 7.036 21.402 -5.222 1.00 0.00 C ATOM 383 CG LYS A 24 6.445 20.603 -4.037 1.00 0.00 C ATOM 384 CD LYS A 24 7.519 19.671 -3.443 1.00 0.00 C ATOM 385 CE LYS A 24 8.431 20.453 -2.497 1.00 0.00 C ATOM 386 NZ LYS A 24 9.169 19.494 -1.632 1.00 0.00 N ATOM 0 H LYS A 24 4.659 20.904 -6.078 1.00 0.00 H new ATOM 0 HA LYS A 24 7.302 21.199 -7.345 1.00 0.00 H new ATOM 0 HB2 LYS A 24 8.118 21.475 -5.111 1.00 0.00 H new ATOM 0 HB3 LYS A 24 6.645 22.419 -5.210 1.00 0.00 H new ATOM 0 HG2 LYS A 24 6.082 21.288 -3.271 1.00 0.00 H new ATOM 0 HG3 LYS A 24 5.589 20.018 -4.373 1.00 0.00 H new ATOM 0 HD2 LYS A 24 7.043 18.851 -2.906 1.00 0.00 H new ATOM 0 HD3 LYS A 24 8.109 19.227 -4.244 1.00 0.00 H new ATOM 0 HE2 LYS A 24 9.132 21.062 -3.068 1.00 0.00 H new ATOM 0 HE3 LYS A 24 7.842 21.136 -1.885 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 9.022 19.743 -0.633 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 8.818 18.530 -1.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.184 19.537 -1.854 1.00 0.00 H new ATOM 400 N LEU A 25 6.147 18.421 -6.003 1.00 0.00 N ATOM 401 CA LEU A 25 6.387 16.975 -5.938 1.00 0.00 C ATOM 402 C LEU A 25 6.574 16.423 -7.321 1.00 0.00 C ATOM 403 O LEU A 25 7.374 15.531 -7.553 1.00 0.00 O ATOM 404 CB LEU A 25 5.233 16.224 -5.275 1.00 0.00 C ATOM 405 CG LEU A 25 4.583 17.137 -4.217 1.00 0.00 C ATOM 406 CD1 LEU A 25 3.431 17.927 -4.822 1.00 0.00 C ATOM 407 CD2 LEU A 25 4.042 16.325 -3.052 1.00 0.00 C ATOM 0 H LEU A 25 5.257 18.722 -5.607 1.00 0.00 H new ATOM 0 HA LEU A 25 7.285 16.832 -5.337 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.496 15.930 -6.023 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.598 15.308 -4.809 1.00 0.00 H new ATOM 0 HG LEU A 25 5.357 17.818 -3.862 1.00 0.00 H new ATOM 0 HD11 LEU A 25 2.986 18.565 -4.058 1.00 0.00 H new ATOM 0 HD12 LEU A 25 3.803 18.545 -5.639 1.00 0.00 H new ATOM 0 HD13 LEU A 25 2.677 17.238 -5.203 1.00 0.00 H new ATOM 0 HD21 LEU A 25 3.589 16.995 -2.321 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.291 15.623 -3.415 1.00 0.00 H new ATOM 0 HD23 LEU A 25 4.857 15.774 -2.583 1.00 0.00 H new ATOM 419 N GLY A 26 5.820 16.965 -8.241 1.00 0.00 N ATOM 420 CA GLY A 26 5.896 16.511 -9.597 1.00 0.00 C ATOM 421 C GLY A 26 7.202 16.998 -10.199 1.00 0.00 C ATOM 422 O GLY A 26 7.729 16.405 -11.142 1.00 0.00 O ATOM 0 H GLY A 26 5.151 17.717 -8.074 1.00 0.00 H new ATOM 0 HA2 GLY A 26 5.845 15.423 -9.635 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.050 16.890 -10.171 1.00 0.00 H new ATOM 426 N SER A 27 7.724 18.093 -9.639 1.00 0.00 N ATOM 427 CA SER A 27 8.979 18.661 -10.118 1.00 0.00 C ATOM 428 C SER A 27 10.196 18.042 -9.453 1.00 0.00 C ATOM 429 O SER A 27 11.191 17.758 -10.120 1.00 0.00 O ATOM 430 CB SER A 27 9.007 20.173 -9.908 1.00 0.00 C ATOM 431 OG SER A 27 10.061 20.730 -10.684 1.00 0.00 O ATOM 0 H SER A 27 7.299 18.597 -8.861 1.00 0.00 H new ATOM 0 HA SER A 27 9.027 18.433 -11.183 1.00 0.00 H new ATOM 0 HB2 SER A 27 8.053 20.611 -10.200 1.00 0.00 H new ATOM 0 HB3 SER A 27 9.154 20.404 -8.853 1.00 0.00 H new ATOM 0 HG SER A 27 10.084 21.701 -10.555 1.00 0.00 H new ATOM 437 N ILE A 28 10.138 17.846 -8.145 1.00 0.00 N ATOM 438 CA ILE A 28 11.268 17.281 -7.433 1.00 0.00 C ATOM 439 C ILE A 28 11.112 15.776 -7.318 1.00 0.00 C ATOM 440 O ILE A 28 12.086 15.029 -7.359 1.00 0.00 O ATOM 441 CB ILE A 28 11.365 17.936 -6.046 1.00 0.00 C ATOM 442 CG1 ILE A 28 10.279 17.400 -5.107 1.00 0.00 C ATOM 443 CG2 ILE A 28 11.197 19.459 -6.191 1.00 0.00 C ATOM 444 CD1 ILE A 28 10.441 18.022 -3.720 1.00 0.00 C ATOM 0 H ILE A 28 9.330 18.067 -7.563 1.00 0.00 H new ATOM 0 HA ILE A 28 12.189 17.479 -7.981 1.00 0.00 H new ATOM 0 HB ILE A 28 12.340 17.699 -5.621 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.292 17.633 -5.507 1.00 0.00 H new ATOM 0 HG13 ILE A 28 10.347 16.314 -5.039 1.00 0.00 H new ATOM 0 HG21 ILE A 28 11.265 19.928 -5.209 1.00 0.00 H new ATOM 0 HG22 ILE A 28 11.983 19.852 -6.836 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.224 19.677 -6.631 1.00 0.00 H new ATOM 0 HD11 ILE A 28 9.667 17.638 -3.056 1.00 0.00 H new ATOM 0 HD12 ILE A 28 11.422 17.767 -3.319 1.00 0.00 H new ATOM 0 HD13 ILE A 28 10.350 19.106 -3.794 1.00 0.00 H new ATOM 456 N GLY A 29 9.870 15.346 -7.173 1.00 0.00 N ATOM 457 CA GLY A 29 9.571 13.929 -7.041 1.00 0.00 C ATOM 458 C GLY A 29 9.971 13.178 -8.305 1.00 0.00 C ATOM 459 O GLY A 29 10.183 11.968 -8.278 1.00 0.00 O ATOM 0 H GLY A 29 9.053 15.956 -7.144 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.103 13.518 -6.183 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.506 13.792 -6.851 1.00 0.00 H new ATOM 463 N SER A 30 10.054 13.904 -9.418 1.00 0.00 N ATOM 464 CA SER A 30 10.415 13.284 -10.688 1.00 0.00 C ATOM 465 C SER A 30 11.833 12.736 -10.664 1.00 0.00 C ATOM 466 O SER A 30 12.083 11.625 -11.135 1.00 0.00 O ATOM 467 CB SER A 30 10.273 14.292 -11.832 1.00 0.00 C ATOM 468 OG SER A 30 10.942 13.789 -12.985 1.00 0.00 O ATOM 0 H SER A 30 9.879 14.908 -9.466 1.00 0.00 H new ATOM 0 HA SER A 30 9.732 12.450 -10.849 1.00 0.00 H new ATOM 0 HB2 SER A 30 9.220 14.463 -12.054 1.00 0.00 H new ATOM 0 HB3 SER A 30 10.697 15.253 -11.541 1.00 0.00 H new ATOM 0 HG SER A 30 10.853 14.430 -13.721 1.00 0.00 H new ATOM 474 N ASP A 31 12.756 13.505 -10.114 1.00 0.00 N ATOM 475 CA ASP A 31 14.137 13.069 -10.037 1.00 0.00 C ATOM 476 C ASP A 31 14.280 12.029 -8.937 1.00 0.00 C ATOM 477 O ASP A 31 14.963 11.017 -9.095 1.00 0.00 O ATOM 478 CB ASP A 31 15.046 14.265 -9.754 1.00 0.00 C ATOM 479 CG ASP A 31 15.101 15.177 -10.977 1.00 0.00 C ATOM 480 OD1 ASP A 31 14.709 14.730 -12.044 1.00 0.00 O ATOM 481 OD2 ASP A 31 15.536 16.308 -10.831 1.00 0.00 O ATOM 0 H ASP A 31 12.576 14.427 -9.717 1.00 0.00 H new ATOM 0 HA ASP A 31 14.430 12.625 -10.988 1.00 0.00 H new ATOM 0 HB2 ASP A 31 14.674 14.820 -8.892 1.00 0.00 H new ATOM 0 HB3 ASP A 31 16.049 13.919 -9.502 1.00 0.00 H new ATOM 486 N LEU A 32 13.624 12.302 -7.818 1.00 0.00 N ATOM 487 CA LEU A 32 13.662 11.407 -6.673 1.00 0.00 C ATOM 488 C LEU A 32 12.970 10.091 -6.964 1.00 0.00 C ATOM 489 O LEU A 32 13.473 9.027 -6.624 1.00 0.00 O ATOM 490 CB LEU A 32 12.987 12.090 -5.479 1.00 0.00 C ATOM 491 CG LEU A 32 13.992 12.962 -4.732 1.00 0.00 C ATOM 492 CD1 LEU A 32 14.740 13.883 -5.706 1.00 0.00 C ATOM 493 CD2 LEU A 32 13.256 13.795 -3.679 1.00 0.00 C ATOM 0 H LEU A 32 13.058 13.139 -7.680 1.00 0.00 H new ATOM 0 HA LEU A 32 14.706 11.189 -6.446 1.00 0.00 H new ATOM 0 HB2 LEU A 32 12.152 12.699 -5.824 1.00 0.00 H new ATOM 0 HB3 LEU A 32 12.576 11.338 -4.805 1.00 0.00 H new ATOM 0 HG LEU A 32 14.724 12.319 -4.242 1.00 0.00 H new ATOM 0 HD11 LEU A 32 15.452 14.496 -5.153 1.00 0.00 H new ATOM 0 HD12 LEU A 32 15.274 13.280 -6.440 1.00 0.00 H new ATOM 0 HD13 LEU A 32 14.026 14.528 -6.218 1.00 0.00 H new ATOM 0 HD21 LEU A 32 13.971 14.419 -3.144 1.00 0.00 H new ATOM 0 HD22 LEU A 32 12.516 14.429 -4.168 1.00 0.00 H new ATOM 0 HD23 LEU A 32 12.755 13.131 -2.974 1.00 0.00 H new ATOM 505 N GLY A 33 11.815 10.159 -7.578 1.00 0.00 N ATOM 506 CA GLY A 33 11.097 8.945 -7.871 1.00 0.00 C ATOM 507 C GLY A 33 11.902 8.090 -8.829 1.00 0.00 C ATOM 508 O GLY A 33 12.033 6.883 -8.641 1.00 0.00 O ATOM 0 H GLY A 33 11.360 11.021 -7.879 1.00 0.00 H new ATOM 0 HA2 GLY A 33 10.906 8.394 -6.950 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.127 9.182 -8.308 1.00 0.00 H new ATOM 512 N ALA A 34 12.456 8.734 -9.846 1.00 0.00 N ATOM 513 CA ALA A 34 13.268 8.040 -10.829 1.00 0.00 C ATOM 514 C ALA A 34 14.614 7.624 -10.245 1.00 0.00 C ATOM 515 O ALA A 34 15.119 6.541 -10.543 1.00 0.00 O ATOM 516 CB ALA A 34 13.485 8.915 -12.055 1.00 0.00 C ATOM 0 H ALA A 34 12.357 9.736 -10.010 1.00 0.00 H new ATOM 0 HA ALA A 34 12.730 7.139 -11.123 1.00 0.00 H new ATOM 0 HB1 ALA A 34 14.096 8.379 -12.781 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.522 9.161 -12.502 1.00 0.00 H new ATOM 0 HB3 ALA A 34 13.993 9.833 -11.761 1.00 0.00 H new ATOM 522 N SER A 35 15.205 8.500 -9.435 1.00 0.00 N ATOM 523 CA SER A 35 16.512 8.211 -8.847 1.00 0.00 C ATOM 524 C SER A 35 16.428 7.001 -7.935 1.00 0.00 C ATOM 525 O SER A 35 17.304 6.138 -7.942 1.00 0.00 O ATOM 526 CB SER A 35 17.021 9.425 -8.063 1.00 0.00 C ATOM 527 OG SER A 35 17.347 10.471 -8.973 1.00 0.00 O ATOM 0 H SER A 35 14.808 9.402 -9.174 1.00 0.00 H new ATOM 0 HA SER A 35 17.212 7.992 -9.653 1.00 0.00 H new ATOM 0 HB2 SER A 35 16.260 9.763 -7.360 1.00 0.00 H new ATOM 0 HB3 SER A 35 17.898 9.152 -7.476 1.00 0.00 H new ATOM 0 HG SER A 35 16.531 10.786 -9.415 1.00 0.00 H new ATOM 533 N ILE A 36 15.358 6.933 -7.178 1.00 0.00 N ATOM 534 CA ILE A 36 15.137 5.817 -6.283 1.00 0.00 C ATOM 535 C ILE A 36 14.842 4.574 -7.082 1.00 0.00 C ATOM 536 O ILE A 36 15.284 3.488 -6.729 1.00 0.00 O ATOM 537 CB ILE A 36 14.006 6.166 -5.305 1.00 0.00 C ATOM 538 CG1 ILE A 36 14.593 6.861 -4.072 1.00 0.00 C ATOM 539 CG2 ILE A 36 13.256 4.901 -4.856 1.00 0.00 C ATOM 540 CD1 ILE A 36 15.587 7.964 -4.469 1.00 0.00 C ATOM 0 H ILE A 36 14.623 7.640 -7.163 1.00 0.00 H new ATOM 0 HA ILE A 36 16.033 5.618 -5.695 1.00 0.00 H new ATOM 0 HB ILE A 36 13.305 6.827 -5.815 1.00 0.00 H new ATOM 0 HG12 ILE A 36 13.787 7.292 -3.478 1.00 0.00 H new ATOM 0 HG13 ILE A 36 15.095 6.126 -3.443 1.00 0.00 H new ATOM 0 HG21 ILE A 36 12.460 5.176 -4.164 1.00 0.00 H new ATOM 0 HG22 ILE A 36 12.825 4.405 -5.726 1.00 0.00 H new ATOM 0 HG23 ILE A 36 13.950 4.223 -4.359 1.00 0.00 H new ATOM 0 HD11 ILE A 36 15.984 8.436 -3.571 1.00 0.00 H new ATOM 0 HD12 ILE A 36 16.405 7.527 -5.042 1.00 0.00 H new ATOM 0 HD13 ILE A 36 15.077 8.712 -5.077 1.00 0.00 H new ATOM 552 N LYS A 37 14.085 4.723 -8.141 1.00 0.00 N ATOM 553 CA LYS A 37 13.757 3.574 -8.935 1.00 0.00 C ATOM 554 C LYS A 37 15.049 2.965 -9.455 1.00 0.00 C ATOM 555 O LYS A 37 15.247 1.756 -9.385 1.00 0.00 O ATOM 556 CB LYS A 37 12.848 4.003 -10.111 1.00 0.00 C ATOM 557 CG LYS A 37 11.716 3.006 -10.275 1.00 0.00 C ATOM 558 CD LYS A 37 10.736 3.486 -11.347 1.00 0.00 C ATOM 559 CE LYS A 37 9.605 2.466 -11.491 1.00 0.00 C ATOM 560 NZ LYS A 37 8.659 2.921 -12.549 1.00 0.00 N ATOM 0 H LYS A 37 13.694 5.608 -8.465 1.00 0.00 H new ATOM 0 HA LYS A 37 13.222 2.836 -8.337 1.00 0.00 H new ATOM 0 HB2 LYS A 37 12.444 4.999 -9.926 1.00 0.00 H new ATOM 0 HB3 LYS A 37 13.430 4.061 -11.031 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.118 2.031 -10.551 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.194 2.879 -9.326 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.330 4.460 -11.075 1.00 0.00 H new ATOM 0 HD3 LYS A 37 11.252 3.610 -12.299 1.00 0.00 H new ATOM 0 HE2 LYS A 37 10.013 1.488 -11.748 1.00 0.00 H new ATOM 0 HE3 LYS A 37 9.080 2.353 -10.543 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 7.890 2.228 -12.648 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 8.261 3.845 -12.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.165 3.008 -13.453 1.00 0.00 H new ATOM 574 N GLY A 38 15.933 3.819 -9.932 1.00 0.00 N ATOM 575 CA GLY A 38 17.223 3.363 -10.418 1.00 0.00 C ATOM 576 C GLY A 38 18.045 2.797 -9.265 1.00 0.00 C ATOM 577 O GLY A 38 18.790 1.832 -9.434 1.00 0.00 O ATOM 0 H GLY A 38 15.785 4.826 -9.994 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.083 2.601 -11.184 1.00 0.00 H new ATOM 0 HA3 GLY A 38 17.758 4.190 -10.885 1.00 0.00 H new ATOM 581 N PHE A 39 17.911 3.417 -8.088 1.00 0.00 N ATOM 582 CA PHE A 39 18.656 2.972 -6.918 1.00 0.00 C ATOM 583 C PHE A 39 18.112 1.648 -6.415 1.00 0.00 C ATOM 584 O PHE A 39 18.859 0.686 -6.236 1.00 0.00 O ATOM 585 CB PHE A 39 18.579 4.036 -5.814 1.00 0.00 C ATOM 586 CG PHE A 39 19.707 3.837 -4.823 1.00 0.00 C ATOM 587 CD1 PHE A 39 20.965 4.402 -5.074 1.00 0.00 C ATOM 588 CD2 PHE A 39 19.494 3.090 -3.660 1.00 0.00 C ATOM 589 CE1 PHE A 39 22.009 4.219 -4.158 1.00 0.00 C ATOM 590 CE2 PHE A 39 20.539 2.906 -2.745 1.00 0.00 C ATOM 591 CZ PHE A 39 21.797 3.472 -2.995 1.00 0.00 C ATOM 0 H PHE A 39 17.300 4.218 -7.926 1.00 0.00 H new ATOM 0 HA PHE A 39 19.700 2.829 -7.199 1.00 0.00 H new ATOM 0 HB2 PHE A 39 18.641 5.032 -6.253 1.00 0.00 H new ATOM 0 HB3 PHE A 39 17.619 3.972 -5.302 1.00 0.00 H new ATOM 0 HD1 PHE A 39 21.129 4.978 -5.973 1.00 0.00 H new ATOM 0 HD2 PHE A 39 18.524 2.655 -3.467 1.00 0.00 H new ATOM 0 HE1 PHE A 39 22.978 4.655 -4.350 1.00 0.00 H new ATOM 0 HE2 PHE A 39 20.375 2.328 -1.847 1.00 0.00 H new ATOM 0 HZ PHE A 39 22.602 3.331 -2.289 1.00 0.00 H new ATOM 601 N LYS A 40 16.807 1.594 -6.215 1.00 0.00 N ATOM 602 CA LYS A 40 16.170 0.367 -5.764 1.00 0.00 C ATOM 603 C LYS A 40 16.341 -0.729 -6.800 1.00 0.00 C ATOM 604 O LYS A 40 16.542 -1.891 -6.456 1.00 0.00 O ATOM 605 CB LYS A 40 14.684 0.598 -5.479 1.00 0.00 C ATOM 606 CG LYS A 40 14.531 1.331 -4.146 1.00 0.00 C ATOM 607 CD LYS A 40 13.073 1.764 -3.950 1.00 0.00 C ATOM 608 CE LYS A 40 12.210 0.556 -3.569 1.00 0.00 C ATOM 609 NZ LYS A 40 10.860 1.026 -3.147 1.00 0.00 N ATOM 0 H LYS A 40 16.171 2.379 -6.356 1.00 0.00 H new ATOM 0 HA LYS A 40 16.652 0.054 -4.838 1.00 0.00 H new ATOM 0 HB2 LYS A 40 14.235 1.183 -6.282 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.156 -0.355 -5.445 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.839 0.681 -3.327 1.00 0.00 H new ATOM 0 HG3 LYS A 40 15.184 2.203 -4.124 1.00 0.00 H new ATOM 0 HD2 LYS A 40 13.013 2.524 -3.171 1.00 0.00 H new ATOM 0 HD3 LYS A 40 12.694 2.217 -4.866 1.00 0.00 H new ATOM 0 HE2 LYS A 40 12.122 -0.124 -4.416 1.00 0.00 H new ATOM 0 HE3 LYS A 40 12.682 -0.002 -2.760 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 10.273 0.208 -2.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 10.953 1.659 -2.327 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 10.411 1.540 -3.931 1.00 0.00 H new ATOM 623 N LYS A 41 16.249 -0.361 -8.066 1.00 0.00 N ATOM 624 CA LYS A 41 16.390 -1.344 -9.121 1.00 0.00 C ATOM 625 C LYS A 41 17.772 -1.979 -9.060 1.00 0.00 C ATOM 626 O LYS A 41 17.927 -3.176 -9.312 1.00 0.00 O ATOM 627 CB LYS A 41 16.170 -0.706 -10.496 1.00 0.00 C ATOM 628 CG LYS A 41 16.248 -1.780 -11.585 1.00 0.00 C ATOM 629 CD LYS A 41 15.981 -1.145 -12.952 1.00 0.00 C ATOM 630 CE LYS A 41 16.071 -2.219 -14.037 1.00 0.00 C ATOM 631 NZ LYS A 41 15.034 -3.261 -13.795 1.00 0.00 N ATOM 0 H LYS A 41 16.080 0.594 -8.383 1.00 0.00 H new ATOM 0 HA LYS A 41 15.632 -2.114 -8.974 1.00 0.00 H new ATOM 0 HB2 LYS A 41 15.198 -0.213 -10.527 1.00 0.00 H new ATOM 0 HB3 LYS A 41 16.922 0.062 -10.675 1.00 0.00 H new ATOM 0 HG2 LYS A 41 17.231 -2.250 -11.577 1.00 0.00 H new ATOM 0 HG3 LYS A 41 15.518 -2.565 -11.389 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.994 -0.682 -12.964 1.00 0.00 H new ATOM 0 HD3 LYS A 41 16.706 -0.355 -13.146 1.00 0.00 H new ATOM 0 HE2 LYS A 41 15.928 -1.770 -15.020 1.00 0.00 H new ATOM 0 HE3 LYS A 41 17.063 -2.671 -14.034 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 14.873 -3.800 -14.670 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 15.358 -3.905 -13.046 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 14.146 -2.806 -13.501 1.00 0.00 H new ATOM 645 N ALA A 42 18.772 -1.178 -8.722 1.00 0.00 N ATOM 646 CA ALA A 42 20.134 -1.687 -8.627 1.00 0.00 C ATOM 647 C ALA A 42 20.245 -2.678 -7.471 1.00 0.00 C ATOM 648 O ALA A 42 20.969 -3.670 -7.561 1.00 0.00 O ATOM 649 CB ALA A 42 21.121 -0.523 -8.431 1.00 0.00 C ATOM 0 H ALA A 42 18.670 -0.185 -8.511 1.00 0.00 H new ATOM 0 HA ALA A 42 20.383 -2.204 -9.554 1.00 0.00 H new ATOM 0 HB1 ALA A 42 22.136 -0.914 -8.361 1.00 0.00 H new ATOM 0 HB2 ALA A 42 21.052 0.159 -9.279 1.00 0.00 H new ATOM 0 HB3 ALA A 42 20.875 0.012 -7.514 1.00 0.00 H new ATOM 655 N MET A 43 19.518 -2.406 -6.388 1.00 0.00 N ATOM 656 CA MET A 43 19.537 -3.283 -5.219 1.00 0.00 C ATOM 657 C MET A 43 18.406 -4.301 -5.288 1.00 0.00 C ATOM 658 O MET A 43 18.641 -5.499 -5.444 1.00 0.00 O ATOM 659 CB MET A 43 19.384 -2.450 -3.939 1.00 0.00 C ATOM 660 CG MET A 43 20.616 -1.528 -3.744 1.00 0.00 C ATOM 661 SD MET A 43 20.119 0.210 -3.890 1.00 0.00 S ATOM 662 CE MET A 43 21.560 0.797 -4.816 1.00 0.00 C ATOM 0 H MET A 43 18.912 -1.591 -6.296 1.00 0.00 H new ATOM 0 HA MET A 43 20.490 -3.812 -5.207 1.00 0.00 H new ATOM 0 HB2 MET A 43 18.477 -1.848 -3.995 1.00 0.00 H new ATOM 0 HB3 MET A 43 19.276 -3.110 -3.078 1.00 0.00 H new ATOM 0 HG2 MET A 43 21.063 -1.706 -2.766 1.00 0.00 H new ATOM 0 HG3 MET A 43 21.377 -1.761 -4.489 1.00 0.00 H new ATOM 0 HE1 MET A 43 21.280 1.664 -5.414 1.00 0.00 H new ATOM 0 HE2 MET A 43 22.351 1.077 -4.120 1.00 0.00 H new ATOM 0 HE3 MET A 43 21.918 0.004 -5.472 1.00 0.00 H new ATOM 672 N SER A 44 17.177 -3.812 -5.163 1.00 0.00 N ATOM 673 CA SER A 44 16.002 -4.680 -5.200 1.00 0.00 C ATOM 674 C SER A 44 16.189 -5.888 -4.286 1.00 0.00 C ATOM 675 O SER A 44 15.410 -6.841 -4.319 1.00 0.00 O ATOM 676 CB SER A 44 15.761 -5.151 -6.628 1.00 0.00 C ATOM 677 OG SER A 44 16.455 -6.371 -6.849 1.00 0.00 O ATOM 0 H SER A 44 16.967 -2.822 -5.035 1.00 0.00 H new ATOM 0 HA SER A 44 15.141 -4.112 -4.848 1.00 0.00 H new ATOM 0 HB2 SER A 44 14.694 -5.291 -6.801 1.00 0.00 H new ATOM 0 HB3 SER A 44 16.101 -4.394 -7.334 1.00 0.00 H new ATOM 0 HG SER A 44 17.359 -6.305 -6.478 1.00 0.00 H new ATOM 683 N ASP A 45 17.232 -5.831 -3.473 1.00 0.00 N ATOM 684 CA ASP A 45 17.544 -6.907 -2.536 1.00 0.00 C ATOM 685 C ASP A 45 17.471 -8.268 -3.214 1.00 0.00 C ATOM 686 O ASP A 45 18.181 -8.524 -4.187 1.00 0.00 O ATOM 687 CB ASP A 45 16.590 -6.865 -1.341 1.00 0.00 C ATOM 688 CG ASP A 45 17.012 -7.901 -0.305 1.00 0.00 C ATOM 689 OD1 ASP A 45 17.905 -8.676 -0.604 1.00 0.00 O ATOM 690 OD2 ASP A 45 16.436 -7.905 0.771 1.00 0.00 O ATOM 0 H ASP A 45 17.883 -5.046 -3.441 1.00 0.00 H new ATOM 0 HA ASP A 45 18.565 -6.757 -2.184 1.00 0.00 H new ATOM 0 HB2 ASP A 45 16.594 -5.870 -0.896 1.00 0.00 H new ATOM 0 HB3 ASP A 45 15.570 -7.062 -1.671 1.00 0.00 H new ATOM 695 N ASP A 46 16.609 -9.140 -2.701 1.00 0.00 N ATOM 696 CA ASP A 46 16.462 -10.469 -3.276 1.00 0.00 C ATOM 697 C ASP A 46 15.690 -10.379 -4.578 1.00 0.00 C ATOM 698 O ASP A 46 15.172 -11.377 -5.082 1.00 0.00 O ATOM 699 CB ASP A 46 15.732 -11.396 -2.303 1.00 0.00 C ATOM 700 CG ASP A 46 16.619 -11.690 -1.097 1.00 0.00 C ATOM 701 OD1 ASP A 46 17.786 -11.337 -1.147 1.00 0.00 O ATOM 702 OD2 ASP A 46 16.119 -12.264 -0.144 1.00 0.00 O ATOM 0 H ASP A 46 16.009 -8.952 -1.898 1.00 0.00 H new ATOM 0 HA ASP A 46 17.453 -10.879 -3.469 1.00 0.00 H new ATOM 0 HB2 ASP A 46 14.801 -10.933 -1.976 1.00 0.00 H new ATOM 0 HB3 ASP A 46 15.466 -12.326 -2.805 1.00 0.00 H new ATOM 707 N GLU A 47 15.621 -9.170 -5.112 1.00 0.00 N ATOM 708 CA GLU A 47 14.906 -8.934 -6.364 1.00 0.00 C ATOM 709 C GLU A 47 13.594 -9.718 -6.391 1.00 0.00 C ATOM 710 O GLU A 47 13.479 -10.727 -7.089 1.00 0.00 O ATOM 711 CB GLU A 47 15.772 -9.357 -7.552 1.00 0.00 C ATOM 712 CG GLU A 47 15.161 -8.807 -8.842 1.00 0.00 C ATOM 713 CD GLU A 47 15.980 -9.265 -10.045 1.00 0.00 C ATOM 714 OE1 GLU A 47 15.788 -10.390 -10.474 1.00 0.00 O ATOM 715 OE2 GLU A 47 16.789 -8.484 -10.518 1.00 0.00 O ATOM 0 H GLU A 47 16.048 -8.338 -4.704 1.00 0.00 H new ATOM 0 HA GLU A 47 14.685 -7.869 -6.434 1.00 0.00 H new ATOM 0 HB2 GLU A 47 16.788 -8.982 -7.428 1.00 0.00 H new ATOM 0 HB3 GLU A 47 15.837 -10.444 -7.601 1.00 0.00 H new ATOM 0 HG2 GLU A 47 14.131 -9.150 -8.941 1.00 0.00 H new ATOM 0 HG3 GLU A 47 15.132 -7.718 -8.805 1.00 0.00 H new ATOM 722 N PRO A 48 12.618 -9.283 -5.639 1.00 0.00 N ATOM 723 CA PRO A 48 11.294 -9.961 -5.565 1.00 0.00 C ATOM 724 C PRO A 48 10.388 -9.579 -6.735 1.00 0.00 C ATOM 725 O PRO A 48 9.207 -9.874 -6.664 1.00 0.00 O ATOM 726 CB PRO A 48 10.726 -9.467 -4.231 1.00 0.00 C ATOM 727 CG PRO A 48 11.313 -8.097 -4.045 1.00 0.00 C ATOM 728 CD PRO A 48 12.667 -8.092 -4.776 1.00 0.00 C ATOM 0 HA PRO A 48 11.373 -11.047 -5.624 1.00 0.00 H new ATOM 0 HB2 PRO A 48 9.637 -9.430 -4.255 1.00 0.00 H new ATOM 0 HB3 PRO A 48 11.005 -10.131 -3.413 1.00 0.00 H new ATOM 0 HG2 PRO A 48 10.650 -7.334 -4.453 1.00 0.00 H new ATOM 0 HG3 PRO A 48 11.444 -7.873 -2.986 1.00 0.00 H new ATOM 0 HD2 PRO A 48 12.800 -7.182 -5.361 1.00 0.00 H new ATOM 0 HD3 PRO A 48 13.499 -8.144 -4.073 1.00 0.00 H new TER 736 PRO A 48