USER MOD reduce.3.24.130724 H: found=0, std=0, add=384, rem=0, adj=9 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 Set 1.1: A 5 SER OG : rot 180:sc= 0 USER MOD Set 1.2: A 8 GLN : amide:sc= -6.22! C(o=-6.2!,f=-17!) USER MOD Single : A 1 MET CE :methyl -167:sc= -0.367 (180deg=-1.33) USER MOD Single : A 1 MET N :NH3+ 180:sc= -0.986 (180deg=-0.986) USER MOD Single : A 22 THR OG1 : rot 11:sc= -0.361 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 82:sc= 0.82 USER MOD Single : A 30 SER OG : rot -79:sc= 0.409 USER MOD Single : A 35 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ -158:sc= -3.3! (180deg=-4.76!) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 MET CE :methyl -123:sc= -0.116 (180deg=-1.58!) USER MOD Single : A 44 SER OG : rot -100:sc= -1.03 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.168 13.971 15.408 1.00 0.00 N ATOM 2 CA MET A 1 8.935 12.504 15.520 1.00 0.00 C ATOM 3 C MET A 1 8.439 12.189 16.921 1.00 0.00 C ATOM 4 O MET A 1 8.662 11.096 17.440 1.00 0.00 O ATOM 5 CB MET A 1 10.241 11.762 15.249 1.00 0.00 C ATOM 6 CG MET A 1 10.839 12.237 13.921 1.00 0.00 C ATOM 7 SD MET A 1 9.622 12.097 12.581 1.00 0.00 S ATOM 8 CE MET A 1 9.247 10.337 12.764 1.00 0.00 C ATOM 0 H1 MET A 1 9.508 14.196 14.451 1.00 0.00 H new ATOM 0 H2 MET A 1 8.278 14.479 15.588 1.00 0.00 H new ATOM 0 H3 MET A 1 9.881 14.264 16.107 1.00 0.00 H new ATOM 0 HA MET A 1 8.189 12.187 14.791 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.946 11.940 16.061 1.00 0.00 H new ATOM 0 HB3 MET A 1 10.060 10.688 15.214 1.00 0.00 H new ATOM 0 HG2 MET A 1 11.167 13.272 14.014 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.721 11.643 13.681 1.00 0.00 H new ATOM 0 HE1 MET A 1 8.693 9.991 11.892 1.00 0.00 H new ATOM 0 HE2 MET A 1 10.176 9.774 12.850 1.00 0.00 H new ATOM 0 HE3 MET A 1 8.646 10.184 13.660 1.00 0.00 H new ATOM 20 N GLY A 2 7.769 13.160 17.532 1.00 0.00 N ATOM 21 CA GLY A 2 7.246 12.986 18.877 1.00 0.00 C ATOM 22 C GLY A 2 5.942 12.198 18.861 1.00 0.00 C ATOM 23 O GLY A 2 5.070 12.404 19.706 1.00 0.00 O ATOM 0 H GLY A 2 7.577 14.072 17.117 1.00 0.00 H new ATOM 0 HA2 GLY A 2 7.981 12.466 19.492 1.00 0.00 H new ATOM 0 HA3 GLY A 2 7.080 13.961 19.335 1.00 0.00 H new ATOM 27 N GLY A 3 5.813 11.290 17.893 1.00 0.00 N ATOM 28 CA GLY A 3 4.610 10.468 17.767 1.00 0.00 C ATOM 29 C GLY A 3 4.133 10.415 16.323 1.00 0.00 C ATOM 30 O GLY A 3 2.970 10.108 16.056 1.00 0.00 O ATOM 0 H GLY A 3 6.525 11.106 17.186 1.00 0.00 H new ATOM 0 HA2 GLY A 3 4.816 9.459 18.123 1.00 0.00 H new ATOM 0 HA3 GLY A 3 3.820 10.874 18.400 1.00 0.00 H new ATOM 34 N ILE A 4 5.035 10.718 15.389 1.00 0.00 N ATOM 35 CA ILE A 4 4.695 10.705 13.969 1.00 0.00 C ATOM 36 C ILE A 4 5.205 9.432 13.306 1.00 0.00 C ATOM 37 O ILE A 4 6.386 9.314 12.976 1.00 0.00 O ATOM 38 CB ILE A 4 5.307 11.925 13.275 1.00 0.00 C ATOM 39 CG1 ILE A 4 4.698 13.204 13.855 1.00 0.00 C ATOM 40 CG2 ILE A 4 5.011 11.876 11.782 1.00 0.00 C ATOM 41 CD1 ILE A 4 5.170 13.416 15.294 1.00 0.00 C ATOM 0 H ILE A 4 6.002 10.974 15.590 1.00 0.00 H new ATOM 0 HA ILE A 4 3.610 10.739 13.875 1.00 0.00 H new ATOM 0 HB ILE A 4 6.385 11.918 13.436 1.00 0.00 H new ATOM 0 HG12 ILE A 4 4.983 14.060 13.243 1.00 0.00 H new ATOM 0 HG13 ILE A 4 3.610 13.141 13.828 1.00 0.00 H new ATOM 0 HG21 ILE A 4 5.450 12.747 11.295 1.00 0.00 H new ATOM 0 HG22 ILE A 4 5.439 10.969 11.356 1.00 0.00 H new ATOM 0 HG23 ILE A 4 3.932 11.877 11.625 1.00 0.00 H new ATOM 0 HD11 ILE A 4 4.728 14.330 15.691 1.00 0.00 H new ATOM 0 HD12 ILE A 4 4.863 12.568 15.906 1.00 0.00 H new ATOM 0 HD13 ILE A 4 6.256 13.502 15.312 1.00 0.00 H new ATOM 53 N SER A 5 4.294 8.486 13.103 1.00 0.00 N ATOM 54 CA SER A 5 4.621 7.216 12.463 1.00 0.00 C ATOM 55 C SER A 5 4.115 7.222 11.032 1.00 0.00 C ATOM 56 O SER A 5 3.823 8.270 10.469 1.00 0.00 O ATOM 57 CB SER A 5 3.999 6.043 13.226 1.00 0.00 C ATOM 58 OG SER A 5 4.559 5.984 14.531 1.00 0.00 O ATOM 0 H SER A 5 3.315 8.576 13.375 1.00 0.00 H new ATOM 0 HA SER A 5 5.704 7.094 12.470 1.00 0.00 H new ATOM 0 HB2 SER A 5 2.918 6.166 13.287 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.185 5.109 12.695 1.00 0.00 H new ATOM 0 HG SER A 5 4.162 5.235 15.024 1.00 0.00 H new ATOM 64 N ILE A 6 4.028 6.048 10.456 1.00 0.00 N ATOM 65 CA ILE A 6 3.588 5.893 9.090 1.00 0.00 C ATOM 66 C ILE A 6 2.169 6.390 8.909 1.00 0.00 C ATOM 67 O ILE A 6 1.856 7.115 7.963 1.00 0.00 O ATOM 68 CB ILE A 6 3.626 4.421 8.758 1.00 0.00 C ATOM 69 CG1 ILE A 6 4.983 3.836 9.153 1.00 0.00 C ATOM 70 CG2 ILE A 6 3.401 4.250 7.271 1.00 0.00 C ATOM 71 CD1 ILE A 6 6.125 4.665 8.548 1.00 0.00 C ATOM 0 H ILE A 6 4.261 5.171 10.922 1.00 0.00 H new ATOM 0 HA ILE A 6 4.241 6.473 8.438 1.00 0.00 H new ATOM 0 HB ILE A 6 2.846 3.896 9.309 1.00 0.00 H new ATOM 0 HG12 ILE A 6 5.075 3.818 10.239 1.00 0.00 H new ATOM 0 HG13 ILE A 6 5.054 2.804 8.810 1.00 0.00 H new ATOM 0 HG21 ILE A 6 3.426 3.190 7.019 1.00 0.00 H new ATOM 0 HG22 ILE A 6 2.430 4.664 7.000 1.00 0.00 H new ATOM 0 HG23 ILE A 6 4.184 4.772 6.722 1.00 0.00 H new ATOM 0 HD11 ILE A 6 7.082 4.233 8.840 1.00 0.00 H new ATOM 0 HD12 ILE A 6 6.042 4.661 7.461 1.00 0.00 H new ATOM 0 HD13 ILE A 6 6.063 5.690 8.913 1.00 0.00 H new ATOM 83 N TRP A 7 1.315 5.997 9.831 1.00 0.00 N ATOM 84 CA TRP A 7 -0.061 6.400 9.799 1.00 0.00 C ATOM 85 C TRP A 7 -0.131 7.913 9.941 1.00 0.00 C ATOM 86 O TRP A 7 -0.887 8.560 9.243 1.00 0.00 O ATOM 87 CB TRP A 7 -0.825 5.679 10.925 1.00 0.00 C ATOM 88 CG TRP A 7 -1.960 6.527 11.380 1.00 0.00 C ATOM 89 CD1 TRP A 7 -2.004 7.148 12.569 1.00 0.00 C ATOM 90 CD2 TRP A 7 -3.169 6.893 10.665 1.00 0.00 C ATOM 91 NE1 TRP A 7 -3.176 7.882 12.643 1.00 0.00 N ATOM 92 CE2 TRP A 7 -3.931 7.752 11.490 1.00 0.00 C ATOM 93 CE3 TRP A 7 -3.675 6.561 9.398 1.00 0.00 C ATOM 94 CZ2 TRP A 7 -5.154 8.269 11.065 1.00 0.00 C ATOM 95 CZ3 TRP A 7 -4.904 7.079 8.968 1.00 0.00 C ATOM 96 CH2 TRP A 7 -5.642 7.931 9.798 1.00 0.00 C ATOM 0 H TRP A 7 1.560 5.393 10.616 1.00 0.00 H new ATOM 0 HA TRP A 7 -0.527 6.126 8.853 1.00 0.00 H new ATOM 0 HB2 TRP A 7 -1.196 4.718 10.569 1.00 0.00 H new ATOM 0 HB3 TRP A 7 -0.154 5.473 11.759 1.00 0.00 H new ATOM 0 HD1 TRP A 7 -1.250 7.086 13.340 1.00 0.00 H new ATOM 0 HE1 TRP A 7 -3.449 8.448 13.447 1.00 0.00 H new ATOM 0 HE3 TRP A 7 -3.114 5.903 8.751 1.00 0.00 H new ATOM 0 HZ2 TRP A 7 -5.720 8.925 11.709 1.00 0.00 H new ATOM 0 HZ3 TRP A 7 -5.284 6.819 7.991 1.00 0.00 H new ATOM 0 HH2 TRP A 7 -6.588 8.327 9.460 1.00 0.00 H new ATOM 107 N GLN A 8 0.678 8.466 10.832 1.00 0.00 N ATOM 108 CA GLN A 8 0.696 9.905 11.025 1.00 0.00 C ATOM 109 C GLN A 8 1.193 10.577 9.759 1.00 0.00 C ATOM 110 O GLN A 8 0.684 11.609 9.351 1.00 0.00 O ATOM 111 CB GLN A 8 1.609 10.260 12.197 1.00 0.00 C ATOM 112 CG GLN A 8 1.007 9.746 13.522 1.00 0.00 C ATOM 113 CD GLN A 8 1.392 8.286 13.749 1.00 0.00 C ATOM 114 OE1 GLN A 8 1.026 7.419 12.959 1.00 0.00 O ATOM 115 NE2 GLN A 8 2.118 7.961 14.786 1.00 0.00 N ATOM 0 H GLN A 8 1.323 7.946 11.426 1.00 0.00 H new ATOM 0 HA GLN A 8 -0.313 10.254 11.246 1.00 0.00 H new ATOM 0 HB2 GLN A 8 2.595 9.822 12.044 1.00 0.00 H new ATOM 0 HB3 GLN A 8 1.745 11.340 12.247 1.00 0.00 H new ATOM 0 HG2 GLN A 8 1.363 10.356 14.352 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -0.078 9.843 13.498 1.00 0.00 H new ATOM 0 HE21 GLN A 8 2.422 8.681 15.442 1.00 0.00 H new ATOM 0 HE22 GLN A 8 2.381 6.988 14.940 1.00 0.00 H new ATOM 124 N LEU A 9 2.170 9.960 9.133 1.00 0.00 N ATOM 125 CA LEU A 9 2.730 10.476 7.897 1.00 0.00 C ATOM 126 C LEU A 9 1.669 10.565 6.823 1.00 0.00 C ATOM 127 O LEU A 9 1.690 11.461 5.987 1.00 0.00 O ATOM 128 CB LEU A 9 3.874 9.609 7.397 1.00 0.00 C ATOM 129 CG LEU A 9 5.146 9.914 8.176 1.00 0.00 C ATOM 130 CD1 LEU A 9 6.202 8.940 7.701 1.00 0.00 C ATOM 131 CD2 LEU A 9 5.612 11.367 7.929 1.00 0.00 C ATOM 0 H LEU A 9 2.598 9.094 9.460 1.00 0.00 H new ATOM 0 HA LEU A 9 3.115 11.473 8.113 1.00 0.00 H new ATOM 0 HB2 LEU A 9 3.616 8.556 7.506 1.00 0.00 H new ATOM 0 HB3 LEU A 9 4.038 9.788 6.334 1.00 0.00 H new ATOM 0 HG LEU A 9 4.968 9.810 9.246 1.00 0.00 H new ATOM 0 HD11 LEU A 9 7.134 9.124 8.236 1.00 0.00 H new ATOM 0 HD12 LEU A 9 5.869 7.920 7.893 1.00 0.00 H new ATOM 0 HD13 LEU A 9 6.365 9.073 6.632 1.00 0.00 H new ATOM 0 HD21 LEU A 9 6.522 11.559 8.497 1.00 0.00 H new ATOM 0 HD22 LEU A 9 5.810 11.510 6.867 1.00 0.00 H new ATOM 0 HD23 LEU A 9 4.832 12.058 8.249 1.00 0.00 H new ATOM 143 N LEU A 10 0.786 9.594 6.814 1.00 0.00 N ATOM 144 CA LEU A 10 -0.235 9.535 5.786 1.00 0.00 C ATOM 145 C LEU A 10 -1.131 10.775 5.863 1.00 0.00 C ATOM 146 O LEU A 10 -1.417 11.388 4.835 1.00 0.00 O ATOM 147 CB LEU A 10 -1.094 8.269 6.026 1.00 0.00 C ATOM 148 CG LEU A 10 -0.560 7.062 5.241 1.00 0.00 C ATOM 149 CD1 LEU A 10 -1.008 5.752 5.927 1.00 0.00 C ATOM 150 CD2 LEU A 10 -1.134 7.105 3.827 1.00 0.00 C ATOM 0 H LEU A 10 0.751 8.839 7.499 1.00 0.00 H new ATOM 0 HA LEU A 10 0.234 9.500 4.802 1.00 0.00 H new ATOM 0 HB2 LEU A 10 -1.106 8.034 7.090 1.00 0.00 H new ATOM 0 HB3 LEU A 10 -2.125 8.467 5.731 1.00 0.00 H new ATOM 0 HG LEU A 10 0.529 7.098 5.210 1.00 0.00 H new ATOM 0 HD11 LEU A 10 -0.627 4.899 5.366 1.00 0.00 H new ATOM 0 HD12 LEU A 10 -0.617 5.722 6.944 1.00 0.00 H new ATOM 0 HD13 LEU A 10 -2.097 5.710 5.955 1.00 0.00 H new ATOM 0 HD21 LEU A 10 -0.763 6.253 3.258 1.00 0.00 H new ATOM 0 HD22 LEU A 10 -2.222 7.063 3.875 1.00 0.00 H new ATOM 0 HD23 LEU A 10 -0.827 8.030 3.338 1.00 0.00 H new ATOM 162 N ILE A 11 -1.546 11.174 7.056 1.00 0.00 N ATOM 163 CA ILE A 11 -2.366 12.380 7.166 1.00 0.00 C ATOM 164 C ILE A 11 -1.536 13.589 6.776 1.00 0.00 C ATOM 165 O ILE A 11 -1.989 14.444 6.034 1.00 0.00 O ATOM 166 CB ILE A 11 -2.895 12.577 8.596 1.00 0.00 C ATOM 167 CG1 ILE A 11 -3.887 11.438 8.952 1.00 0.00 C ATOM 168 CG2 ILE A 11 -3.616 13.930 8.696 1.00 0.00 C ATOM 169 CD1 ILE A 11 -3.150 10.287 9.652 1.00 0.00 C ATOM 0 H ILE A 11 -1.340 10.702 7.936 1.00 0.00 H new ATOM 0 HA ILE A 11 -3.220 12.268 6.498 1.00 0.00 H new ATOM 0 HB ILE A 11 -2.057 12.557 9.293 1.00 0.00 H new ATOM 0 HG12 ILE A 11 -4.674 11.822 9.601 1.00 0.00 H new ATOM 0 HG13 ILE A 11 -4.370 11.072 8.046 1.00 0.00 H new ATOM 0 HG21 ILE A 11 -3.991 14.069 9.710 1.00 0.00 H new ATOM 0 HG22 ILE A 11 -2.919 14.732 8.454 1.00 0.00 H new ATOM 0 HG23 ILE A 11 -4.450 13.950 7.995 1.00 0.00 H new ATOM 0 HD11 ILE A 11 -3.859 9.496 9.895 1.00 0.00 H new ATOM 0 HD12 ILE A 11 -2.379 9.893 8.990 1.00 0.00 H new ATOM 0 HD13 ILE A 11 -2.688 10.655 10.568 1.00 0.00 H new ATOM 181 N ILE A 12 -0.318 13.652 7.286 1.00 0.00 N ATOM 182 CA ILE A 12 0.556 14.765 6.991 1.00 0.00 C ATOM 183 C ILE A 12 0.928 14.807 5.504 1.00 0.00 C ATOM 184 O ILE A 12 0.900 15.868 4.880 1.00 0.00 O ATOM 185 CB ILE A 12 1.812 14.669 7.881 1.00 0.00 C ATOM 186 CG1 ILE A 12 1.541 15.233 9.296 1.00 0.00 C ATOM 187 CG2 ILE A 12 2.972 15.444 7.252 1.00 0.00 C ATOM 188 CD1 ILE A 12 0.181 14.778 9.844 1.00 0.00 C ATOM 0 H ILE A 12 0.083 12.946 7.904 1.00 0.00 H new ATOM 0 HA ILE A 12 0.033 15.696 7.209 1.00 0.00 H new ATOM 0 HB ILE A 12 2.074 13.614 7.964 1.00 0.00 H new ATOM 0 HG12 ILE A 12 2.332 14.910 9.973 1.00 0.00 H new ATOM 0 HG13 ILE A 12 1.574 16.322 9.265 1.00 0.00 H new ATOM 0 HG21 ILE A 12 3.851 15.367 7.892 1.00 0.00 H new ATOM 0 HG22 ILE A 12 3.199 15.026 6.271 1.00 0.00 H new ATOM 0 HG23 ILE A 12 2.693 16.492 7.144 1.00 0.00 H new ATOM 0 HD11 ILE A 12 0.031 15.197 10.839 1.00 0.00 H new ATOM 0 HD12 ILE A 12 -0.612 15.124 9.182 1.00 0.00 H new ATOM 0 HD13 ILE A 12 0.157 13.690 9.901 1.00 0.00 H new ATOM 200 N ALA A 13 1.270 13.657 4.946 1.00 0.00 N ATOM 201 CA ALA A 13 1.645 13.571 3.537 1.00 0.00 C ATOM 202 C ALA A 13 0.466 13.938 2.652 1.00 0.00 C ATOM 203 O ALA A 13 0.629 14.571 1.613 1.00 0.00 O ATOM 204 CB ALA A 13 2.145 12.158 3.222 1.00 0.00 C ATOM 0 H ALA A 13 1.297 12.768 5.445 1.00 0.00 H new ATOM 0 HA ALA A 13 2.449 14.279 3.336 1.00 0.00 H new ATOM 0 HB1 ALA A 13 2.424 12.097 2.170 1.00 0.00 H new ATOM 0 HB2 ALA A 13 3.013 11.933 3.841 1.00 0.00 H new ATOM 0 HB3 ALA A 13 1.354 11.437 3.430 1.00 0.00 H new ATOM 210 N VAL A 14 -0.723 13.548 3.055 1.00 0.00 N ATOM 211 CA VAL A 14 -1.893 13.873 2.266 1.00 0.00 C ATOM 212 C VAL A 14 -2.153 15.371 2.278 1.00 0.00 C ATOM 213 O VAL A 14 -2.431 15.926 1.248 1.00 0.00 O ATOM 214 CB VAL A 14 -3.106 13.106 2.804 1.00 0.00 C ATOM 215 CG1 VAL A 14 -4.388 13.636 2.152 1.00 0.00 C ATOM 216 CG2 VAL A 14 -2.946 11.605 2.501 1.00 0.00 C ATOM 0 H VAL A 14 -0.905 13.016 3.906 1.00 0.00 H new ATOM 0 HA VAL A 14 -1.716 13.575 1.232 1.00 0.00 H new ATOM 0 HB VAL A 14 -3.171 13.249 3.883 1.00 0.00 H new ATOM 0 HG11 VAL A 14 -5.247 13.087 2.538 1.00 0.00 H new ATOM 0 HG12 VAL A 14 -4.502 14.695 2.381 1.00 0.00 H new ATOM 0 HG13 VAL A 14 -4.329 13.503 1.072 1.00 0.00 H new ATOM 0 HG21 VAL A 14 -3.810 11.062 2.885 1.00 0.00 H new ATOM 0 HG22 VAL A 14 -2.874 11.457 1.424 1.00 0.00 H new ATOM 0 HG23 VAL A 14 -2.041 11.232 2.980 1.00 0.00 H new ATOM 226 N ILE A 15 -2.050 16.005 3.430 1.00 0.00 N ATOM 227 CA ILE A 15 -2.284 17.448 3.546 1.00 0.00 C ATOM 228 C ILE A 15 -1.237 18.230 2.782 1.00 0.00 C ATOM 229 O ILE A 15 -1.540 19.200 2.103 1.00 0.00 O ATOM 230 CB ILE A 15 -2.277 17.855 5.019 1.00 0.00 C ATOM 231 CG1 ILE A 15 -3.311 17.011 5.789 1.00 0.00 C ATOM 232 CG2 ILE A 15 -2.611 19.348 5.163 1.00 0.00 C ATOM 233 CD1 ILE A 15 -4.691 17.641 5.696 1.00 0.00 C ATOM 0 H ILE A 15 -1.805 15.548 4.309 1.00 0.00 H new ATOM 0 HA ILE A 15 -3.258 17.677 3.113 1.00 0.00 H new ATOM 0 HB ILE A 15 -1.283 17.680 5.431 1.00 0.00 H new ATOM 0 HG12 ILE A 15 -3.339 16.000 5.382 1.00 0.00 H new ATOM 0 HG13 ILE A 15 -3.014 16.926 6.834 1.00 0.00 H new ATOM 0 HG21 ILE A 15 -2.602 19.623 6.218 1.00 0.00 H new ATOM 0 HG22 ILE A 15 -1.869 19.940 4.628 1.00 0.00 H new ATOM 0 HG23 ILE A 15 -3.599 19.542 4.746 1.00 0.00 H new ATOM 0 HD11 ILE A 15 -5.407 17.031 6.246 1.00 0.00 H new ATOM 0 HD12 ILE A 15 -4.663 18.643 6.125 1.00 0.00 H new ATOM 0 HD13 ILE A 15 -4.993 17.702 4.651 1.00 0.00 H new ATOM 245 N VAL A 16 -0.006 17.805 2.925 1.00 0.00 N ATOM 246 CA VAL A 16 1.119 18.462 2.292 1.00 0.00 C ATOM 247 C VAL A 16 1.003 18.384 0.810 1.00 0.00 C ATOM 248 O VAL A 16 1.368 19.326 0.103 1.00 0.00 O ATOM 249 CB VAL A 16 2.462 17.875 2.814 1.00 0.00 C ATOM 250 CG1 VAL A 16 3.032 16.830 1.843 1.00 0.00 C ATOM 251 CG2 VAL A 16 3.514 18.981 3.042 1.00 0.00 C ATOM 0 H VAL A 16 0.249 16.991 3.485 1.00 0.00 H new ATOM 0 HA VAL A 16 1.109 19.519 2.559 1.00 0.00 H new ATOM 0 HB VAL A 16 2.242 17.394 3.767 1.00 0.00 H new ATOM 0 HG11 VAL A 16 3.970 16.440 2.238 1.00 0.00 H new ATOM 0 HG12 VAL A 16 2.319 16.013 1.728 1.00 0.00 H new ATOM 0 HG13 VAL A 16 3.211 17.294 0.873 1.00 0.00 H new ATOM 0 HG21 VAL A 16 4.439 18.534 3.406 1.00 0.00 H new ATOM 0 HG22 VAL A 16 3.707 19.499 2.102 1.00 0.00 H new ATOM 0 HG23 VAL A 16 3.140 19.692 3.778 1.00 0.00 H new ATOM 261 N VAL A 17 0.539 17.280 0.317 1.00 0.00 N ATOM 262 CA VAL A 17 0.447 17.157 -1.086 1.00 0.00 C ATOM 263 C VAL A 17 -0.556 18.166 -1.626 1.00 0.00 C ATOM 264 O VAL A 17 -0.288 18.852 -2.613 1.00 0.00 O ATOM 265 CB VAL A 17 0.035 15.722 -1.440 1.00 0.00 C ATOM 266 CG1 VAL A 17 -0.229 15.630 -2.916 1.00 0.00 C ATOM 267 CG2 VAL A 17 1.149 14.730 -1.075 1.00 0.00 C ATOM 0 H VAL A 17 0.227 16.473 0.857 1.00 0.00 H new ATOM 0 HA VAL A 17 1.414 17.364 -1.544 1.00 0.00 H new ATOM 0 HB VAL A 17 -0.863 15.472 -0.876 1.00 0.00 H new ATOM 0 HG11 VAL A 17 -0.522 14.611 -3.170 1.00 0.00 H new ATOM 0 HG12 VAL A 17 -1.032 16.316 -3.186 1.00 0.00 H new ATOM 0 HG13 VAL A 17 0.675 15.895 -3.465 1.00 0.00 H new ATOM 0 HG21 VAL A 17 0.835 13.719 -1.335 1.00 0.00 H new ATOM 0 HG22 VAL A 17 2.055 14.982 -1.626 1.00 0.00 H new ATOM 0 HG23 VAL A 17 1.348 14.784 -0.005 1.00 0.00 H new ATOM 277 N LEU A 18 -1.676 18.292 -0.962 1.00 0.00 N ATOM 278 CA LEU A 18 -2.680 19.258 -1.376 1.00 0.00 C ATOM 279 C LEU A 18 -2.092 20.652 -1.243 1.00 0.00 C ATOM 280 O LEU A 18 -2.301 21.533 -2.083 1.00 0.00 O ATOM 281 CB LEU A 18 -3.964 19.175 -0.515 1.00 0.00 C ATOM 282 CG LEU A 18 -3.956 17.921 0.322 1.00 0.00 C ATOM 283 CD1 LEU A 18 -5.172 17.921 1.235 1.00 0.00 C ATOM 284 CD2 LEU A 18 -3.987 16.673 -0.591 1.00 0.00 C ATOM 0 H LEU A 18 -1.922 17.745 -0.137 1.00 0.00 H new ATOM 0 HA LEU A 18 -2.956 19.036 -2.407 1.00 0.00 H new ATOM 0 HB2 LEU A 18 -4.034 20.050 0.131 1.00 0.00 H new ATOM 0 HB3 LEU A 18 -4.843 19.184 -1.160 1.00 0.00 H new ATOM 0 HG LEU A 18 -3.047 17.894 0.923 1.00 0.00 H new ATOM 0 HD11 LEU A 18 -5.171 17.016 1.843 1.00 0.00 H new ATOM 0 HD12 LEU A 18 -5.138 18.795 1.886 1.00 0.00 H new ATOM 0 HD13 LEU A 18 -6.080 17.952 0.632 1.00 0.00 H new ATOM 0 HD21 LEU A 18 -3.981 15.773 0.023 1.00 0.00 H new ATOM 0 HD22 LEU A 18 -4.891 16.690 -1.200 1.00 0.00 H new ATOM 0 HD23 LEU A 18 -3.111 16.675 -1.240 1.00 0.00 H new ATOM 296 N LEU A 19 -1.416 20.845 -0.127 1.00 0.00 N ATOM 297 CA LEU A 19 -0.849 22.121 0.211 1.00 0.00 C ATOM 298 C LEU A 19 0.230 22.537 -0.783 1.00 0.00 C ATOM 299 O LEU A 19 0.285 23.688 -1.219 1.00 0.00 O ATOM 300 CB LEU A 19 -0.213 21.970 1.589 1.00 0.00 C ATOM 301 CG LEU A 19 -0.133 23.298 2.341 1.00 0.00 C ATOM 302 CD1 LEU A 19 0.962 23.187 3.389 1.00 0.00 C ATOM 303 CD2 LEU A 19 0.197 24.471 1.418 1.00 0.00 C ATOM 0 H LEU A 19 -1.248 20.116 0.567 1.00 0.00 H new ATOM 0 HA LEU A 19 -1.628 22.883 0.194 1.00 0.00 H new ATOM 0 HB2 LEU A 19 -0.791 21.257 2.177 1.00 0.00 H new ATOM 0 HB3 LEU A 19 0.789 21.556 1.480 1.00 0.00 H new ATOM 0 HG LEU A 19 -1.108 23.491 2.789 1.00 0.00 H new ATOM 0 HD11 LEU A 19 1.036 24.126 3.938 1.00 0.00 H new ATOM 0 HD12 LEU A 19 0.723 22.379 4.081 1.00 0.00 H new ATOM 0 HD13 LEU A 19 1.913 22.976 2.900 1.00 0.00 H new ATOM 0 HD21 LEU A 19 0.242 25.391 2.001 1.00 0.00 H new ATOM 0 HD22 LEU A 19 1.161 24.297 0.939 1.00 0.00 H new ATOM 0 HD23 LEU A 19 -0.576 24.562 0.655 1.00 0.00 H new ATOM 315 N PHE A 20 1.081 21.598 -1.138 1.00 0.00 N ATOM 316 CA PHE A 20 2.142 21.903 -2.077 1.00 0.00 C ATOM 317 C PHE A 20 1.515 22.147 -3.431 1.00 0.00 C ATOM 318 O PHE A 20 1.985 22.973 -4.212 1.00 0.00 O ATOM 319 CB PHE A 20 3.169 20.752 -2.130 1.00 0.00 C ATOM 320 CG PHE A 20 4.349 21.076 -1.232 1.00 0.00 C ATOM 321 CD1 PHE A 20 5.256 22.079 -1.602 1.00 0.00 C ATOM 322 CD2 PHE A 20 4.521 20.394 -0.027 1.00 0.00 C ATOM 323 CE1 PHE A 20 6.333 22.396 -0.766 1.00 0.00 C ATOM 324 CE2 PHE A 20 5.596 20.714 0.812 1.00 0.00 C ATOM 325 CZ PHE A 20 6.501 21.715 0.443 1.00 0.00 C ATOM 0 H PHE A 20 1.062 20.636 -0.800 1.00 0.00 H new ATOM 0 HA PHE A 20 2.682 22.795 -1.760 1.00 0.00 H new ATOM 0 HB2 PHE A 20 2.702 19.820 -1.811 1.00 0.00 H new ATOM 0 HB3 PHE A 20 3.510 20.603 -3.155 1.00 0.00 H new ATOM 0 HD1 PHE A 20 5.123 22.608 -2.534 1.00 0.00 H new ATOM 0 HD2 PHE A 20 3.825 19.619 0.259 1.00 0.00 H new ATOM 0 HE1 PHE A 20 7.033 23.166 -1.055 1.00 0.00 H new ATOM 0 HE2 PHE A 20 5.726 20.187 1.746 1.00 0.00 H new ATOM 0 HZ PHE A 20 7.329 21.961 1.092 1.00 0.00 H new ATOM 335 N GLY A 21 0.432 21.433 -3.685 1.00 0.00 N ATOM 336 CA GLY A 21 -0.293 21.577 -4.940 1.00 0.00 C ATOM 337 C GLY A 21 0.138 20.496 -5.890 1.00 0.00 C ATOM 338 O GLY A 21 -0.137 20.554 -7.087 1.00 0.00 O ATOM 0 H GLY A 21 0.034 20.749 -3.042 1.00 0.00 H new ATOM 0 HA2 GLY A 21 -1.367 21.514 -4.762 1.00 0.00 H new ATOM 0 HA3 GLY A 21 -0.099 22.558 -5.375 1.00 0.00 H new ATOM 342 N THR A 22 0.814 19.509 -5.329 1.00 0.00 N ATOM 343 CA THR A 22 1.288 18.368 -6.113 1.00 0.00 C ATOM 344 C THR A 22 2.178 18.786 -7.256 1.00 0.00 C ATOM 345 O THR A 22 2.435 18.004 -8.172 1.00 0.00 O ATOM 346 CB THR A 22 0.103 17.586 -6.660 1.00 0.00 C ATOM 347 OG1 THR A 22 -0.639 18.387 -7.567 1.00 0.00 O ATOM 348 CG2 THR A 22 -0.785 17.161 -5.487 1.00 0.00 C ATOM 0 H THR A 22 1.050 19.469 -4.337 1.00 0.00 H new ATOM 0 HA THR A 22 1.878 17.743 -5.443 1.00 0.00 H new ATOM 0 HB THR A 22 0.459 16.706 -7.195 1.00 0.00 H new ATOM 0 HG1 THR A 22 -0.135 19.203 -7.771 1.00 0.00 H new ATOM 0 HG21 THR A 22 -1.640 16.599 -5.863 1.00 0.00 H new ATOM 0 HG22 THR A 22 -0.211 16.535 -4.804 1.00 0.00 H new ATOM 0 HG23 THR A 22 -1.137 18.046 -4.958 1.00 0.00 H new ATOM 356 N LYS A 23 2.638 20.023 -7.217 1.00 0.00 N ATOM 357 CA LYS A 23 3.485 20.539 -8.279 1.00 0.00 C ATOM 358 C LYS A 23 4.969 20.453 -7.902 1.00 0.00 C ATOM 359 O LYS A 23 5.823 20.276 -8.768 1.00 0.00 O ATOM 360 CB LYS A 23 3.063 21.986 -8.580 1.00 0.00 C ATOM 361 CG LYS A 23 3.571 22.920 -7.480 1.00 0.00 C ATOM 362 CD LYS A 23 2.876 24.284 -7.595 1.00 0.00 C ATOM 363 CE LYS A 23 3.323 24.999 -8.875 1.00 0.00 C ATOM 364 NZ LYS A 23 2.880 26.420 -8.824 1.00 0.00 N ATOM 0 H LYS A 23 2.442 20.686 -6.467 1.00 0.00 H new ATOM 0 HA LYS A 23 3.359 19.931 -9.175 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.463 22.297 -9.545 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.977 22.050 -8.649 1.00 0.00 H new ATOM 0 HG2 LYS A 23 3.376 22.483 -6.501 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.651 23.043 -7.565 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.794 24.150 -7.603 1.00 0.00 H new ATOM 0 HD3 LYS A 23 3.114 24.896 -6.725 1.00 0.00 H new ATOM 0 HE2 LYS A 23 4.407 24.947 -8.975 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.899 24.505 -9.749 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 3.181 26.909 -9.691 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.844 26.458 -8.748 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.305 26.887 -7.998 1.00 0.00 H new ATOM 378 N LYS A 24 5.263 20.575 -6.612 1.00 0.00 N ATOM 379 CA LYS A 24 6.626 20.508 -6.123 1.00 0.00 C ATOM 380 C LYS A 24 7.187 19.081 -6.215 1.00 0.00 C ATOM 381 O LYS A 24 8.303 18.861 -6.677 1.00 0.00 O ATOM 382 CB LYS A 24 6.596 21.001 -4.672 1.00 0.00 C ATOM 383 CG LYS A 24 7.882 20.661 -3.920 1.00 0.00 C ATOM 384 CD LYS A 24 9.101 21.362 -4.544 1.00 0.00 C ATOM 385 CE LYS A 24 8.979 22.881 -4.388 1.00 0.00 C ATOM 386 NZ LYS A 24 10.341 23.486 -4.441 1.00 0.00 N ATOM 0 H LYS A 24 4.564 20.722 -5.884 1.00 0.00 H new ATOM 0 HA LYS A 24 7.284 21.129 -6.731 1.00 0.00 H new ATOM 0 HB2 LYS A 24 6.445 22.080 -4.660 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.746 20.554 -4.156 1.00 0.00 H new ATOM 0 HG2 LYS A 24 7.784 20.959 -2.876 1.00 0.00 H new ATOM 0 HG3 LYS A 24 8.036 19.582 -3.930 1.00 0.00 H new ATOM 0 HD2 LYS A 24 10.015 21.013 -4.064 1.00 0.00 H new ATOM 0 HD3 LYS A 24 9.177 21.103 -5.600 1.00 0.00 H new ATOM 0 HE2 LYS A 24 8.354 23.292 -5.181 1.00 0.00 H new ATOM 0 HE3 LYS A 24 8.495 23.125 -3.442 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 10.267 24.518 -4.336 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 10.922 23.100 -3.670 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 10.785 23.262 -5.354 1.00 0.00 H new ATOM 400 N LEU A 25 6.386 18.132 -5.749 1.00 0.00 N ATOM 401 CA LEU A 25 6.750 16.714 -5.732 1.00 0.00 C ATOM 402 C LEU A 25 6.992 16.228 -7.118 1.00 0.00 C ATOM 403 O LEU A 25 7.839 15.393 -7.370 1.00 0.00 O ATOM 404 CB LEU A 25 5.622 15.866 -5.174 1.00 0.00 C ATOM 405 CG LEU A 25 5.107 16.539 -3.876 1.00 0.00 C ATOM 406 CD1 LEU A 25 4.090 17.659 -4.178 1.00 0.00 C ATOM 407 CD2 LEU A 25 4.472 15.515 -2.935 1.00 0.00 C ATOM 0 H LEU A 25 5.459 18.322 -5.369 1.00 0.00 H new ATOM 0 HA LEU A 25 7.643 16.624 -5.113 1.00 0.00 H new ATOM 0 HB2 LEU A 25 4.816 15.779 -5.902 1.00 0.00 H new ATOM 0 HB3 LEU A 25 5.974 14.856 -4.965 1.00 0.00 H new ATOM 0 HG LEU A 25 5.975 16.981 -3.388 1.00 0.00 H new ATOM 0 HD11 LEU A 25 3.753 18.106 -3.243 1.00 0.00 H new ATOM 0 HD12 LEU A 25 4.563 18.423 -4.796 1.00 0.00 H new ATOM 0 HD13 LEU A 25 3.235 17.241 -4.709 1.00 0.00 H new ATOM 0 HD21 LEU A 25 4.121 16.018 -2.034 1.00 0.00 H new ATOM 0 HD22 LEU A 25 3.630 15.035 -3.434 1.00 0.00 H new ATOM 0 HD23 LEU A 25 5.212 14.761 -2.665 1.00 0.00 H new ATOM 419 N GLY A 26 6.188 16.733 -8.011 1.00 0.00 N ATOM 420 CA GLY A 26 6.271 16.315 -9.371 1.00 0.00 C ATOM 421 C GLY A 26 7.524 16.889 -10.013 1.00 0.00 C ATOM 422 O GLY A 26 8.053 16.334 -10.976 1.00 0.00 O ATOM 0 H GLY A 26 5.471 17.432 -7.817 1.00 0.00 H new ATOM 0 HA2 GLY A 26 6.290 15.227 -9.426 1.00 0.00 H new ATOM 0 HA3 GLY A 26 5.388 16.646 -9.917 1.00 0.00 H new ATOM 426 N SER A 27 8.007 18.003 -9.467 1.00 0.00 N ATOM 427 CA SER A 27 9.205 18.638 -9.994 1.00 0.00 C ATOM 428 C SER A 27 10.460 18.020 -9.414 1.00 0.00 C ATOM 429 O SER A 27 11.449 17.832 -10.122 1.00 0.00 O ATOM 430 CB SER A 27 9.200 20.136 -9.699 1.00 0.00 C ATOM 431 OG SER A 27 8.132 20.751 -10.409 1.00 0.00 O ATOM 0 H SER A 27 7.589 18.478 -8.667 1.00 0.00 H new ATOM 0 HA SER A 27 9.203 18.481 -11.073 1.00 0.00 H new ATOM 0 HB2 SER A 27 9.087 20.307 -8.629 1.00 0.00 H new ATOM 0 HB3 SER A 27 10.151 20.580 -9.994 1.00 0.00 H new ATOM 0 HG SER A 27 7.296 20.632 -9.911 1.00 0.00 H new ATOM 437 N ILE A 28 10.432 17.708 -8.123 1.00 0.00 N ATOM 438 CA ILE A 28 11.592 17.114 -7.479 1.00 0.00 C ATOM 439 C ILE A 28 11.467 15.600 -7.491 1.00 0.00 C ATOM 440 O ILE A 28 12.452 14.880 -7.616 1.00 0.00 O ATOM 441 CB ILE A 28 11.695 17.634 -6.046 1.00 0.00 C ATOM 442 CG1 ILE A 28 10.569 17.047 -5.194 1.00 0.00 C ATOM 443 CG2 ILE A 28 11.573 19.159 -6.064 1.00 0.00 C ATOM 444 CD1 ILE A 28 10.585 17.681 -3.804 1.00 0.00 C ATOM 0 H ILE A 28 9.629 17.855 -7.511 1.00 0.00 H new ATOM 0 HA ILE A 28 12.497 17.390 -8.021 1.00 0.00 H new ATOM 0 HB ILE A 28 12.654 17.338 -5.620 1.00 0.00 H new ATOM 0 HG12 ILE A 28 9.607 17.226 -5.674 1.00 0.00 H new ATOM 0 HG13 ILE A 28 10.688 15.967 -5.112 1.00 0.00 H new ATOM 0 HG21 ILE A 28 11.645 19.542 -5.046 1.00 0.00 H new ATOM 0 HG22 ILE A 28 12.376 19.581 -6.668 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.611 19.442 -6.491 1.00 0.00 H new ATOM 0 HD11 ILE A 28 9.780 17.259 -3.202 1.00 0.00 H new ATOM 0 HD12 ILE A 28 11.542 17.479 -3.323 1.00 0.00 H new ATOM 0 HD13 ILE A 28 10.444 18.758 -3.894 1.00 0.00 H new ATOM 456 N GLY A 29 10.232 15.133 -7.365 1.00 0.00 N ATOM 457 CA GLY A 29 9.966 13.700 -7.362 1.00 0.00 C ATOM 458 C GLY A 29 10.392 13.083 -8.683 1.00 0.00 C ATOM 459 O GLY A 29 10.670 11.892 -8.762 1.00 0.00 O ATOM 0 H GLY A 29 9.404 15.720 -7.264 1.00 0.00 H new ATOM 0 HA2 GLY A 29 10.503 13.225 -6.541 1.00 0.00 H new ATOM 0 HA3 GLY A 29 8.904 13.521 -7.194 1.00 0.00 H new ATOM 463 N SER A 30 10.423 13.901 -9.729 1.00 0.00 N ATOM 464 CA SER A 30 10.800 13.408 -11.048 1.00 0.00 C ATOM 465 C SER A 30 12.247 12.942 -11.079 1.00 0.00 C ATOM 466 O SER A 30 12.569 11.940 -11.719 1.00 0.00 O ATOM 467 CB SER A 30 10.596 14.491 -12.106 1.00 0.00 C ATOM 468 OG SER A 30 11.384 15.626 -11.774 1.00 0.00 O ATOM 0 H SER A 30 10.195 14.895 -9.691 1.00 0.00 H new ATOM 0 HA SER A 30 10.157 12.556 -11.269 1.00 0.00 H new ATOM 0 HB2 SER A 30 10.878 14.113 -13.089 1.00 0.00 H new ATOM 0 HB3 SER A 30 9.543 14.768 -12.161 1.00 0.00 H new ATOM 0 HG SER A 30 10.935 16.142 -11.072 1.00 0.00 H new ATOM 474 N ASP A 31 13.119 13.666 -10.398 1.00 0.00 N ATOM 475 CA ASP A 31 14.525 13.302 -10.365 1.00 0.00 C ATOM 476 C ASP A 31 14.763 12.321 -9.240 1.00 0.00 C ATOM 477 O ASP A 31 15.563 11.394 -9.358 1.00 0.00 O ATOM 478 CB ASP A 31 15.372 14.549 -10.147 1.00 0.00 C ATOM 479 CG ASP A 31 15.040 15.586 -11.213 1.00 0.00 C ATOM 480 OD1 ASP A 31 14.664 15.187 -12.302 1.00 0.00 O ATOM 481 OD2 ASP A 31 15.163 16.765 -10.924 1.00 0.00 O ATOM 0 H ASP A 31 12.881 14.502 -9.865 1.00 0.00 H new ATOM 0 HA ASP A 31 14.804 12.841 -11.313 1.00 0.00 H new ATOM 0 HB2 ASP A 31 15.184 14.960 -9.155 1.00 0.00 H new ATOM 0 HB3 ASP A 31 16.431 14.294 -10.191 1.00 0.00 H new ATOM 486 N LEU A 32 14.050 12.536 -8.145 1.00 0.00 N ATOM 487 CA LEU A 32 14.172 11.668 -6.989 1.00 0.00 C ATOM 488 C LEU A 32 13.503 10.329 -7.228 1.00 0.00 C ATOM 489 O LEU A 32 14.060 9.285 -6.919 1.00 0.00 O ATOM 490 CB LEU A 32 13.553 12.347 -5.760 1.00 0.00 C ATOM 491 CG LEU A 32 14.599 13.193 -5.040 1.00 0.00 C ATOM 492 CD1 LEU A 32 15.296 14.138 -6.027 1.00 0.00 C ATOM 493 CD2 LEU A 32 13.923 14.006 -3.930 1.00 0.00 C ATOM 0 H LEU A 32 13.384 13.301 -8.035 1.00 0.00 H new ATOM 0 HA LEU A 32 15.233 11.488 -6.814 1.00 0.00 H new ATOM 0 HB2 LEU A 32 12.716 12.974 -6.066 1.00 0.00 H new ATOM 0 HB3 LEU A 32 13.155 11.593 -5.081 1.00 0.00 H new ATOM 0 HG LEU A 32 15.349 12.533 -4.604 1.00 0.00 H new ATOM 0 HD11 LEU A 32 16.039 14.734 -5.497 1.00 0.00 H new ATOM 0 HD12 LEU A 32 15.787 13.554 -6.805 1.00 0.00 H new ATOM 0 HD13 LEU A 32 14.558 14.799 -6.481 1.00 0.00 H new ATOM 0 HD21 LEU A 32 14.670 14.610 -3.415 1.00 0.00 H new ATOM 0 HD22 LEU A 32 13.166 14.658 -4.366 1.00 0.00 H new ATOM 0 HD23 LEU A 32 13.452 13.328 -3.218 1.00 0.00 H new ATOM 505 N GLY A 33 12.306 10.358 -7.761 1.00 0.00 N ATOM 506 CA GLY A 33 11.605 9.118 -7.997 1.00 0.00 C ATOM 507 C GLY A 33 12.384 8.265 -8.977 1.00 0.00 C ATOM 508 O GLY A 33 12.558 7.068 -8.772 1.00 0.00 O ATOM 0 H GLY A 33 11.806 11.204 -8.034 1.00 0.00 H new ATOM 0 HA2 GLY A 33 11.473 8.580 -7.058 1.00 0.00 H new ATOM 0 HA3 GLY A 33 10.609 9.322 -8.390 1.00 0.00 H new ATOM 512 N ALA A 34 12.865 8.899 -10.034 1.00 0.00 N ATOM 513 CA ALA A 34 13.642 8.200 -11.042 1.00 0.00 C ATOM 514 C ALA A 34 15.005 7.785 -10.505 1.00 0.00 C ATOM 515 O ALA A 34 15.496 6.701 -10.816 1.00 0.00 O ATOM 516 CB ALA A 34 13.823 9.065 -12.278 1.00 0.00 C ATOM 0 H ALA A 34 12.731 9.894 -10.215 1.00 0.00 H new ATOM 0 HA ALA A 34 13.088 7.301 -11.312 1.00 0.00 H new ATOM 0 HB1 ALA A 34 14.408 8.522 -13.020 1.00 0.00 H new ATOM 0 HB2 ALA A 34 12.847 9.312 -12.695 1.00 0.00 H new ATOM 0 HB3 ALA A 34 14.344 9.983 -12.007 1.00 0.00 H new ATOM 522 N SER A 35 15.630 8.661 -9.728 1.00 0.00 N ATOM 523 CA SER A 35 16.953 8.367 -9.196 1.00 0.00 C ATOM 524 C SER A 35 16.901 7.160 -8.277 1.00 0.00 C ATOM 525 O SER A 35 17.762 6.283 -8.335 1.00 0.00 O ATOM 526 CB SER A 35 17.491 9.582 -8.444 1.00 0.00 C ATOM 527 OG SER A 35 18.609 9.190 -7.659 1.00 0.00 O ATOM 0 H SER A 35 15.249 9.567 -9.456 1.00 0.00 H new ATOM 0 HA SER A 35 17.622 8.138 -10.026 1.00 0.00 H new ATOM 0 HB2 SER A 35 17.782 10.361 -9.149 1.00 0.00 H new ATOM 0 HB3 SER A 35 16.714 10.003 -7.806 1.00 0.00 H new ATOM 0 HG SER A 35 18.958 9.968 -7.176 1.00 0.00 H new ATOM 533 N ILE A 36 15.877 7.114 -7.453 1.00 0.00 N ATOM 534 CA ILE A 36 15.691 6.003 -6.541 1.00 0.00 C ATOM 535 C ILE A 36 15.358 4.754 -7.311 1.00 0.00 C ATOM 536 O ILE A 36 15.809 3.666 -6.967 1.00 0.00 O ATOM 537 CB ILE A 36 14.605 6.345 -5.508 1.00 0.00 C ATOM 538 CG1 ILE A 36 15.239 7.091 -4.322 1.00 0.00 C ATOM 539 CG2 ILE A 36 13.924 5.072 -4.985 1.00 0.00 C ATOM 540 CD1 ILE A 36 16.200 8.186 -4.790 1.00 0.00 C ATOM 0 H ILE A 36 15.158 7.835 -7.395 1.00 0.00 H new ATOM 0 HA ILE A 36 16.618 5.819 -5.997 1.00 0.00 H new ATOM 0 HB ILE A 36 13.858 6.972 -5.995 1.00 0.00 H new ATOM 0 HG12 ILE A 36 14.454 7.534 -3.709 1.00 0.00 H new ATOM 0 HG13 ILE A 36 15.775 6.382 -3.691 1.00 0.00 H new ATOM 0 HG21 ILE A 36 13.160 5.341 -4.256 1.00 0.00 H new ATOM 0 HG22 ILE A 36 13.461 4.539 -5.816 1.00 0.00 H new ATOM 0 HG23 ILE A 36 14.667 4.430 -4.512 1.00 0.00 H new ATOM 0 HD11 ILE A 36 16.627 8.690 -3.923 1.00 0.00 H new ATOM 0 HD12 ILE A 36 17.000 7.740 -5.381 1.00 0.00 H new ATOM 0 HD13 ILE A 36 15.658 8.909 -5.400 1.00 0.00 H new ATOM 552 N LYS A 37 14.555 4.898 -8.335 1.00 0.00 N ATOM 553 CA LYS A 37 14.181 3.743 -9.101 1.00 0.00 C ATOM 554 C LYS A 37 15.432 3.100 -9.670 1.00 0.00 C ATOM 555 O LYS A 37 15.606 1.890 -9.588 1.00 0.00 O ATOM 556 CB LYS A 37 13.219 4.161 -10.241 1.00 0.00 C ATOM 557 CG LYS A 37 12.002 3.247 -10.267 1.00 0.00 C ATOM 558 CD LYS A 37 10.970 3.757 -11.280 1.00 0.00 C ATOM 559 CE LYS A 37 11.508 3.589 -12.706 1.00 0.00 C ATOM 560 NZ LYS A 37 10.381 3.688 -13.675 1.00 0.00 N ATOM 0 H LYS A 37 14.157 5.783 -8.650 1.00 0.00 H new ATOM 0 HA LYS A 37 13.668 3.024 -8.463 1.00 0.00 H new ATOM 0 HB2 LYS A 37 12.903 5.194 -10.099 1.00 0.00 H new ATOM 0 HB3 LYS A 37 13.737 4.115 -11.199 1.00 0.00 H new ATOM 0 HG2 LYS A 37 12.306 2.233 -10.528 1.00 0.00 H new ATOM 0 HG3 LYS A 37 11.554 3.200 -9.275 1.00 0.00 H new ATOM 0 HD2 LYS A 37 10.036 3.207 -11.168 1.00 0.00 H new ATOM 0 HD3 LYS A 37 10.747 4.807 -11.088 1.00 0.00 H new ATOM 0 HE2 LYS A 37 12.253 4.356 -12.918 1.00 0.00 H new ATOM 0 HE3 LYS A 37 12.006 2.625 -12.807 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 10.744 3.574 -14.643 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 9.686 2.941 -13.476 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 9.925 4.618 -13.583 1.00 0.00 H new ATOM 574 N GLY A 38 16.309 3.913 -10.219 1.00 0.00 N ATOM 575 CA GLY A 38 17.542 3.387 -10.766 1.00 0.00 C ATOM 576 C GLY A 38 18.437 2.851 -9.648 1.00 0.00 C ATOM 577 O GLY A 38 19.122 1.842 -9.818 1.00 0.00 O ATOM 0 H GLY A 38 16.195 4.924 -10.298 1.00 0.00 H new ATOM 0 HA2 GLY A 38 17.321 2.591 -11.477 1.00 0.00 H new ATOM 0 HA3 GLY A 38 18.066 4.169 -11.316 1.00 0.00 H new ATOM 581 N PHE A 39 18.431 3.538 -8.506 1.00 0.00 N ATOM 582 CA PHE A 39 19.255 3.127 -7.372 1.00 0.00 C ATOM 583 C PHE A 39 18.722 1.869 -6.726 1.00 0.00 C ATOM 584 O PHE A 39 19.458 0.909 -6.530 1.00 0.00 O ATOM 585 CB PHE A 39 19.319 4.235 -6.327 1.00 0.00 C ATOM 586 CG PHE A 39 20.105 3.772 -5.123 1.00 0.00 C ATOM 587 CD1 PHE A 39 19.457 3.044 -4.120 1.00 0.00 C ATOM 588 CD2 PHE A 39 21.468 4.071 -5.003 1.00 0.00 C ATOM 589 CE1 PHE A 39 20.166 2.614 -2.995 1.00 0.00 C ATOM 590 CE2 PHE A 39 22.179 3.643 -3.875 1.00 0.00 C ATOM 591 CZ PHE A 39 21.529 2.914 -2.871 1.00 0.00 C ATOM 0 H PHE A 39 17.870 4.374 -8.343 1.00 0.00 H new ATOM 0 HA PHE A 39 20.255 2.926 -7.757 1.00 0.00 H new ATOM 0 HB2 PHE A 39 19.785 5.122 -6.755 1.00 0.00 H new ATOM 0 HB3 PHE A 39 18.311 4.519 -6.025 1.00 0.00 H new ATOM 0 HD1 PHE A 39 18.406 2.814 -4.215 1.00 0.00 H new ATOM 0 HD2 PHE A 39 21.970 4.630 -5.779 1.00 0.00 H new ATOM 0 HE1 PHE A 39 19.664 2.051 -2.222 1.00 0.00 H new ATOM 0 HE2 PHE A 39 23.229 3.875 -3.779 1.00 0.00 H new ATOM 0 HZ PHE A 39 22.078 2.583 -2.002 1.00 0.00 H new ATOM 601 N LYS A 40 17.447 1.873 -6.393 1.00 0.00 N ATOM 602 CA LYS A 40 16.856 0.713 -5.758 1.00 0.00 C ATOM 603 C LYS A 40 16.919 -0.485 -6.693 1.00 0.00 C ATOM 604 O LYS A 40 17.139 -1.615 -6.257 1.00 0.00 O ATOM 605 CB LYS A 40 15.411 1.015 -5.325 1.00 0.00 C ATOM 606 CG LYS A 40 14.488 0.834 -6.510 1.00 0.00 C ATOM 607 CD LYS A 40 13.074 1.313 -6.175 1.00 0.00 C ATOM 608 CE LYS A 40 12.095 0.727 -7.198 1.00 0.00 C ATOM 609 NZ LYS A 40 12.754 0.678 -8.535 1.00 0.00 N ATOM 0 H LYS A 40 16.809 2.653 -6.548 1.00 0.00 H new ATOM 0 HA LYS A 40 17.425 0.469 -4.861 1.00 0.00 H new ATOM 0 HB2 LYS A 40 15.115 0.350 -4.514 1.00 0.00 H new ATOM 0 HB3 LYS A 40 15.338 2.034 -4.944 1.00 0.00 H new ATOM 0 HG2 LYS A 40 14.873 1.391 -7.365 1.00 0.00 H new ATOM 0 HG3 LYS A 40 14.462 -0.217 -6.799 1.00 0.00 H new ATOM 0 HD2 LYS A 40 12.799 1.000 -5.168 1.00 0.00 H new ATOM 0 HD3 LYS A 40 13.031 2.402 -6.193 1.00 0.00 H new ATOM 0 HE2 LYS A 40 11.788 -0.274 -6.894 1.00 0.00 H new ATOM 0 HE3 LYS A 40 11.193 1.336 -7.246 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 12.028 0.646 -9.279 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 13.344 1.525 -8.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 13.350 -0.172 -8.597 1.00 0.00 H new ATOM 623 N LYS A 41 16.717 -0.231 -7.977 1.00 0.00 N ATOM 624 CA LYS A 41 16.730 -1.303 -8.953 1.00 0.00 C ATOM 625 C LYS A 41 18.094 -1.978 -8.976 1.00 0.00 C ATOM 626 O LYS A 41 18.191 -3.194 -9.149 1.00 0.00 O ATOM 627 CB LYS A 41 16.381 -0.781 -10.350 1.00 0.00 C ATOM 628 CG LYS A 41 16.301 -1.948 -11.339 1.00 0.00 C ATOM 629 CD LYS A 41 15.937 -1.413 -12.726 1.00 0.00 C ATOM 630 CE LYS A 41 15.841 -2.573 -13.718 1.00 0.00 C ATOM 631 NZ LYS A 41 15.487 -2.040 -15.065 1.00 0.00 N ATOM 0 H LYS A 41 16.544 0.698 -8.362 1.00 0.00 H new ATOM 0 HA LYS A 41 15.974 -2.033 -8.662 1.00 0.00 H new ATOM 0 HB2 LYS A 41 15.429 -0.251 -10.322 1.00 0.00 H new ATOM 0 HB3 LYS A 41 17.135 -0.065 -10.679 1.00 0.00 H new ATOM 0 HG2 LYS A 41 17.256 -2.472 -11.378 1.00 0.00 H new ATOM 0 HG3 LYS A 41 15.554 -2.670 -11.008 1.00 0.00 H new ATOM 0 HD2 LYS A 41 14.987 -0.880 -12.683 1.00 0.00 H new ATOM 0 HD3 LYS A 41 16.689 -0.698 -13.059 1.00 0.00 H new ATOM 0 HE2 LYS A 41 16.790 -3.108 -13.763 1.00 0.00 H new ATOM 0 HE3 LYS A 41 15.088 -3.288 -13.387 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 15.421 -2.826 -15.743 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 14.572 -1.548 -15.014 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 16.221 -1.373 -15.379 1.00 0.00 H new ATOM 645 N ALA A 42 19.141 -1.196 -8.795 1.00 0.00 N ATOM 646 CA ALA A 42 20.484 -1.746 -8.789 1.00 0.00 C ATOM 647 C ALA A 42 20.663 -2.671 -7.584 1.00 0.00 C ATOM 648 O ALA A 42 21.343 -3.694 -7.673 1.00 0.00 O ATOM 649 CB ALA A 42 21.509 -0.603 -8.757 1.00 0.00 C ATOM 0 H ALA A 42 19.090 -0.187 -8.651 1.00 0.00 H new ATOM 0 HA ALA A 42 20.643 -2.330 -9.695 1.00 0.00 H new ATOM 0 HB1 ALA A 42 22.517 -1.018 -8.753 1.00 0.00 H new ATOM 0 HB2 ALA A 42 21.380 0.026 -9.637 1.00 0.00 H new ATOM 0 HB3 ALA A 42 21.359 -0.005 -7.858 1.00 0.00 H new ATOM 655 N MET A 43 20.044 -2.312 -6.457 1.00 0.00 N ATOM 656 CA MET A 43 20.143 -3.131 -5.247 1.00 0.00 C ATOM 657 C MET A 43 19.036 -4.184 -5.224 1.00 0.00 C ATOM 658 O MET A 43 19.310 -5.382 -5.297 1.00 0.00 O ATOM 659 CB MET A 43 20.021 -2.251 -3.998 1.00 0.00 C ATOM 660 CG MET A 43 20.884 -0.998 -4.157 1.00 0.00 C ATOM 661 SD MET A 43 22.551 -1.452 -4.698 1.00 0.00 S ATOM 662 CE MET A 43 22.986 0.136 -5.451 1.00 0.00 C ATOM 0 H MET A 43 19.476 -1.471 -6.357 1.00 0.00 H new ATOM 0 HA MET A 43 21.114 -3.626 -5.251 1.00 0.00 H new ATOM 0 HB2 MET A 43 18.980 -1.969 -3.842 1.00 0.00 H new ATOM 0 HB3 MET A 43 20.335 -2.810 -3.117 1.00 0.00 H new ATOM 0 HG2 MET A 43 20.429 -0.324 -4.883 1.00 0.00 H new ATOM 0 HG3 MET A 43 20.935 -0.460 -3.210 1.00 0.00 H new ATOM 0 HE1 MET A 43 23.257 -0.019 -6.495 1.00 0.00 H new ATOM 0 HE2 MET A 43 22.132 0.812 -5.394 1.00 0.00 H new ATOM 0 HE3 MET A 43 23.830 0.573 -4.917 1.00 0.00 H new ATOM 672 N SER A 44 17.789 -3.730 -5.118 1.00 0.00 N ATOM 673 CA SER A 44 16.649 -4.646 -5.079 1.00 0.00 C ATOM 674 C SER A 44 16.840 -5.685 -3.979 1.00 0.00 C ATOM 675 O SER A 44 17.941 -5.856 -3.459 1.00 0.00 O ATOM 676 CB SER A 44 16.495 -5.351 -6.427 1.00 0.00 C ATOM 677 OG SER A 44 15.513 -6.373 -6.313 1.00 0.00 O ATOM 0 H SER A 44 17.542 -2.742 -5.058 1.00 0.00 H new ATOM 0 HA SER A 44 15.749 -4.068 -4.870 1.00 0.00 H new ATOM 0 HB2 SER A 44 16.203 -4.634 -7.194 1.00 0.00 H new ATOM 0 HB3 SER A 44 17.448 -5.779 -6.737 1.00 0.00 H new ATOM 0 HG SER A 44 15.955 -7.241 -6.206 1.00 0.00 H new ATOM 683 N ASP A 45 15.761 -6.380 -3.621 1.00 0.00 N ATOM 684 CA ASP A 45 15.833 -7.402 -2.575 1.00 0.00 C ATOM 685 C ASP A 45 14.935 -8.584 -2.914 1.00 0.00 C ATOM 686 O ASP A 45 15.364 -9.737 -2.859 1.00 0.00 O ATOM 687 CB ASP A 45 15.410 -6.805 -1.230 1.00 0.00 C ATOM 688 CG ASP A 45 15.643 -7.815 -0.111 1.00 0.00 C ATOM 689 OD1 ASP A 45 15.983 -8.945 -0.422 1.00 0.00 O ATOM 690 OD2 ASP A 45 15.481 -7.443 1.038 1.00 0.00 O ATOM 0 H ASP A 45 14.836 -6.257 -4.034 1.00 0.00 H new ATOM 0 HA ASP A 45 16.863 -7.753 -2.509 1.00 0.00 H new ATOM 0 HB2 ASP A 45 15.977 -5.895 -1.033 1.00 0.00 H new ATOM 0 HB3 ASP A 45 14.357 -6.524 -1.263 1.00 0.00 H new ATOM 695 N ASP A 46 13.687 -8.292 -3.263 1.00 0.00 N ATOM 696 CA ASP A 46 12.729 -9.338 -3.610 1.00 0.00 C ATOM 697 C ASP A 46 12.817 -9.659 -5.090 1.00 0.00 C ATOM 698 O ASP A 46 11.944 -10.324 -5.649 1.00 0.00 O ATOM 699 CB ASP A 46 11.309 -8.887 -3.269 1.00 0.00 C ATOM 700 CG ASP A 46 11.003 -7.567 -3.968 1.00 0.00 C ATOM 701 OD1 ASP A 46 11.907 -7.021 -4.581 1.00 0.00 O ATOM 702 OD2 ASP A 46 9.872 -7.121 -3.882 1.00 0.00 O ATOM 0 H ASP A 46 13.315 -7.344 -3.313 1.00 0.00 H new ATOM 0 HA ASP A 46 12.969 -10.232 -3.034 1.00 0.00 H new ATOM 0 HB2 ASP A 46 10.592 -9.647 -3.579 1.00 0.00 H new ATOM 0 HB3 ASP A 46 11.204 -8.770 -2.190 1.00 0.00 H new ATOM 707 N GLU A 47 13.878 -9.176 -5.716 1.00 0.00 N ATOM 708 CA GLU A 47 14.087 -9.405 -7.144 1.00 0.00 C ATOM 709 C GLU A 47 12.769 -9.278 -7.909 1.00 0.00 C ATOM 710 O GLU A 47 12.168 -10.276 -8.305 1.00 0.00 O ATOM 711 CB GLU A 47 14.678 -10.799 -7.369 1.00 0.00 C ATOM 712 CG GLU A 47 16.149 -10.795 -6.958 1.00 0.00 C ATOM 713 CD GLU A 47 16.776 -12.154 -7.253 1.00 0.00 C ATOM 714 OE1 GLU A 47 16.604 -13.052 -6.446 1.00 0.00 O ATOM 715 OE2 GLU A 47 17.414 -12.278 -8.284 1.00 0.00 O ATOM 0 H GLU A 47 14.607 -8.625 -5.264 1.00 0.00 H new ATOM 0 HA GLU A 47 14.782 -8.652 -7.515 1.00 0.00 H new ATOM 0 HB2 GLU A 47 14.128 -11.538 -6.787 1.00 0.00 H new ATOM 0 HB3 GLU A 47 14.582 -11.083 -8.417 1.00 0.00 H new ATOM 0 HG2 GLU A 47 16.684 -10.013 -7.498 1.00 0.00 H new ATOM 0 HG3 GLU A 47 16.238 -10.567 -5.896 1.00 0.00 H new ATOM 722 N PRO A 48 12.314 -8.071 -8.115 1.00 0.00 N ATOM 723 CA PRO A 48 11.037 -7.799 -8.839 1.00 0.00 C ATOM 724 C PRO A 48 10.958 -8.548 -10.171 1.00 0.00 C ATOM 725 O PRO A 48 9.853 -8.803 -10.619 1.00 0.00 O ATOM 726 CB PRO A 48 11.058 -6.277 -9.049 1.00 0.00 C ATOM 727 CG PRO A 48 11.922 -5.748 -7.947 1.00 0.00 C ATOM 728 CD PRO A 48 12.973 -6.829 -7.678 1.00 0.00 C ATOM 0 HA PRO A 48 10.164 -8.139 -8.282 1.00 0.00 H new ATOM 0 HB2 PRO A 48 11.463 -6.019 -10.027 1.00 0.00 H new ATOM 0 HB3 PRO A 48 10.053 -5.857 -8.999 1.00 0.00 H new ATOM 0 HG2 PRO A 48 12.394 -4.809 -8.238 1.00 0.00 H new ATOM 0 HG3 PRO A 48 11.333 -5.545 -7.053 1.00 0.00 H new ATOM 0 HD2 PRO A 48 13.890 -6.644 -8.237 1.00 0.00 H new ATOM 0 HD3 PRO A 48 13.245 -6.870 -6.623 1.00 0.00 H new TER 736 PRO A 48