USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 334 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 11 THR OG1 : rot -160:sc= 0 USER MOD Set 1.2: A 20 GLN : amide:sc= 0 X(o=0,f=0.16) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 21 ASN : amide:sc= -1.87 X(o=-1.9,f=-1.5) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ -152:sc= 0 (180deg=-0.00164) USER MOD Single : A 33 THR OG1 : rot 99:sc= 0.251 USER MOD Single : A 35 LYS NZ :NH3+ -165:sc= -0.0244 (180deg=-0.252) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 CYS SG : rot 180:sc= 0.00294 USER MOD Single : A 41 LYS NZ :NH3+ -121:sc= -0.165 (180deg=-1.51!) USER MOD Single : A 45 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -15.226 17.547 21.982 1.00 0.00 N ATOM 2 CA GLY A 1 -14.368 16.381 21.877 1.00 0.00 C ATOM 3 C GLY A 1 -13.200 16.603 20.937 1.00 0.00 C ATOM 4 O GLY A 1 -12.334 17.438 21.198 1.00 0.00 O ATOM 0 H1 GLY A 1 -16.009 17.344 22.636 1.00 0.00 H new ATOM 0 H2 GLY A 1 -14.675 18.352 22.341 1.00 0.00 H new ATOM 0 H3 GLY A 1 -15.610 17.781 21.044 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -13.990 16.122 22.866 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -14.955 15.532 21.527 1.00 0.00 H new ATOM 8 N SER A 2 -13.176 15.854 19.839 1.00 0.00 N ATOM 9 CA SER A 2 -12.102 15.970 18.859 1.00 0.00 C ATOM 10 C SER A 2 -12.660 15.966 17.439 1.00 0.00 C ATOM 11 O SER A 2 -13.841 15.691 17.225 1.00 0.00 O ATOM 12 CB SER A 2 -11.102 14.824 19.029 1.00 0.00 C ATOM 13 OG SER A 2 -10.084 15.169 19.951 1.00 0.00 O ATOM 0 H SER A 2 -13.887 15.161 19.606 1.00 0.00 H new ATOM 0 HA SER A 2 -11.590 16.918 19.027 1.00 0.00 H new ATOM 0 HB2 SER A 2 -11.623 13.931 19.375 1.00 0.00 H new ATOM 0 HB3 SER A 2 -10.656 14.580 18.065 1.00 0.00 H new ATOM 0 HG SER A 2 -9.459 14.420 20.043 1.00 0.00 H new ATOM 19 N SER A 3 -11.802 16.273 16.472 1.00 0.00 N ATOM 20 CA SER A 3 -12.209 16.310 15.072 1.00 0.00 C ATOM 21 C SER A 3 -12.872 14.998 14.664 1.00 0.00 C ATOM 22 O SER A 3 -12.246 13.939 14.688 1.00 0.00 O ATOM 23 CB SER A 3 -11.000 16.583 14.174 1.00 0.00 C ATOM 24 OG SER A 3 -11.405 16.873 12.848 1.00 0.00 O ATOM 0 H SER A 3 -10.820 16.500 16.632 1.00 0.00 H new ATOM 0 HA SER A 3 -12.932 17.116 14.951 1.00 0.00 H new ATOM 0 HB2 SER A 3 -10.428 17.420 14.574 1.00 0.00 H new ATOM 0 HB3 SER A 3 -10.340 15.716 14.174 1.00 0.00 H new ATOM 0 HG SER A 3 -10.615 17.045 12.295 1.00 0.00 H new ATOM 30 N GLY A 4 -14.146 15.077 14.291 1.00 0.00 N ATOM 31 CA GLY A 4 -14.875 13.890 13.884 1.00 0.00 C ATOM 32 C GLY A 4 -14.033 12.954 13.039 1.00 0.00 C ATOM 33 O GLY A 4 -13.719 11.840 13.460 1.00 0.00 O ATOM 0 H GLY A 4 -14.686 15.942 14.264 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -15.224 13.360 14.770 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -15.760 14.186 13.321 1.00 0.00 H new ATOM 37 N SER A 5 -13.667 13.405 11.844 1.00 0.00 N ATOM 38 CA SER A 5 -12.861 12.598 10.936 1.00 0.00 C ATOM 39 C SER A 5 -11.385 12.658 11.320 1.00 0.00 C ATOM 40 O SER A 5 -10.912 13.661 11.854 1.00 0.00 O ATOM 41 CB SER A 5 -13.044 13.077 9.495 1.00 0.00 C ATOM 42 OG SER A 5 -12.795 12.030 8.573 1.00 0.00 O ATOM 0 H SER A 5 -13.916 14.325 11.482 1.00 0.00 H new ATOM 0 HA SER A 5 -13.197 11.564 11.013 1.00 0.00 H new ATOM 0 HB2 SER A 5 -14.059 13.451 9.359 1.00 0.00 H new ATOM 0 HB3 SER A 5 -12.368 13.909 9.297 1.00 0.00 H new ATOM 0 HG SER A 5 -12.920 12.362 7.659 1.00 0.00 H new ATOM 48 N SER A 6 -10.664 11.576 11.043 1.00 0.00 N ATOM 49 CA SER A 6 -9.243 11.503 11.363 1.00 0.00 C ATOM 50 C SER A 6 -8.472 10.797 10.251 1.00 0.00 C ATOM 51 O SER A 6 -8.831 9.696 9.835 1.00 0.00 O ATOM 52 CB SER A 6 -9.034 10.771 12.689 1.00 0.00 C ATOM 53 OG SER A 6 -7.662 10.488 12.905 1.00 0.00 O ATOM 0 H SER A 6 -11.040 10.739 10.598 1.00 0.00 H new ATOM 0 HA SER A 6 -8.863 12.521 11.455 1.00 0.00 H new ATOM 0 HB2 SER A 6 -9.416 11.380 13.508 1.00 0.00 H new ATOM 0 HB3 SER A 6 -9.604 9.842 12.689 1.00 0.00 H new ATOM 0 HG SER A 6 -7.555 10.021 13.760 1.00 0.00 H new ATOM 59 N GLY A 7 -7.410 11.439 9.775 1.00 0.00 N ATOM 60 CA GLY A 7 -6.605 10.859 8.717 1.00 0.00 C ATOM 61 C GLY A 7 -5.133 10.799 9.075 1.00 0.00 C ATOM 62 O GLY A 7 -4.285 11.295 8.333 1.00 0.00 O ATOM 0 H GLY A 7 -7.093 12.351 10.104 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -6.965 9.853 8.501 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -6.731 11.445 7.806 1.00 0.00 H new ATOM 66 N VAL A 8 -4.828 10.190 10.217 1.00 0.00 N ATOM 67 CA VAL A 8 -3.448 10.067 10.672 1.00 0.00 C ATOM 68 C VAL A 8 -2.897 8.675 10.387 1.00 0.00 C ATOM 69 O VAL A 8 -1.839 8.300 10.893 1.00 0.00 O ATOM 70 CB VAL A 8 -3.327 10.357 12.180 1.00 0.00 C ATOM 71 CG1 VAL A 8 -3.833 9.175 12.993 1.00 0.00 C ATOM 72 CG2 VAL A 8 -1.888 10.688 12.545 1.00 0.00 C ATOM 0 H VAL A 8 -5.518 9.775 10.843 1.00 0.00 H new ATOM 0 HA VAL A 8 -2.865 10.804 10.120 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.946 11.222 12.417 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -3.740 9.398 14.056 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -4.880 8.989 12.752 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -3.243 8.290 12.755 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -1.821 10.890 13.614 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.246 9.844 12.294 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -1.565 11.568 11.989 1.00 0.00 H new ATOM 82 N ILE A 9 -3.621 7.913 9.575 1.00 0.00 N ATOM 83 CA ILE A 9 -3.204 6.562 9.221 1.00 0.00 C ATOM 84 C ILE A 9 -2.540 6.533 7.849 1.00 0.00 C ATOM 85 O ILE A 9 -3.154 6.884 6.842 1.00 0.00 O ATOM 86 CB ILE A 9 -4.395 5.586 9.223 1.00 0.00 C ATOM 87 CG1 ILE A 9 -5.100 5.610 10.580 1.00 0.00 C ATOM 88 CG2 ILE A 9 -3.927 4.178 8.888 1.00 0.00 C ATOM 89 CD1 ILE A 9 -4.274 5.019 11.701 1.00 0.00 C ATOM 0 H ILE A 9 -4.500 8.208 9.150 1.00 0.00 H new ATOM 0 HA ILE A 9 -2.485 6.246 9.977 1.00 0.00 H new ATOM 0 HB ILE A 9 -5.106 5.903 8.460 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -5.353 6.640 10.830 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -6.038 5.061 10.503 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.780 3.500 8.893 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.466 4.173 7.900 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.199 3.850 9.630 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -4.837 5.070 12.633 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.042 3.979 11.473 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -3.347 5.582 11.806 1.00 0.00 H new ATOM 101 N GLY A 10 -1.279 6.111 7.816 1.00 0.00 N ATOM 102 CA GLY A 10 -0.552 6.042 6.561 1.00 0.00 C ATOM 103 C GLY A 10 0.160 4.717 6.376 1.00 0.00 C ATOM 104 O GLY A 10 -0.188 3.934 5.492 1.00 0.00 O ATOM 0 H GLY A 10 -0.748 5.816 8.635 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.245 6.197 5.734 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.177 6.851 6.522 1.00 0.00 H new ATOM 108 N THR A 11 1.164 4.465 7.211 1.00 0.00 N ATOM 109 CA THR A 11 1.930 3.227 7.134 1.00 0.00 C ATOM 110 C THR A 11 1.025 2.010 7.286 1.00 0.00 C ATOM 111 O THR A 11 0.027 2.053 8.006 1.00 0.00 O ATOM 112 CB THR A 11 3.025 3.176 8.215 1.00 0.00 C ATOM 113 OG1 THR A 11 2.442 3.349 9.512 1.00 0.00 O ATOM 114 CG2 THR A 11 4.072 4.255 7.977 1.00 0.00 C ATOM 0 H THR A 11 1.465 5.102 7.948 1.00 0.00 H new ATOM 0 HA THR A 11 2.399 3.207 6.150 1.00 0.00 H new ATOM 0 HB THR A 11 3.511 2.202 8.162 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.134 3.631 10.147 1.00 0.00 H new ATOM 0 HG21 THR A 11 4.835 4.199 8.753 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.535 4.104 7.002 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.597 5.236 8.005 1.00 0.00 H new ATOM 122 N TRP A 12 1.379 0.927 6.604 1.00 0.00 N ATOM 123 CA TRP A 12 0.597 -0.303 6.664 1.00 0.00 C ATOM 124 C TRP A 12 1.408 -1.432 7.291 1.00 0.00 C ATOM 125 O TRP A 12 2.552 -1.675 6.907 1.00 0.00 O ATOM 126 CB TRP A 12 0.135 -0.707 5.263 1.00 0.00 C ATOM 127 CG TRP A 12 1.244 -0.731 4.256 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.856 0.348 3.685 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.871 -1.892 3.699 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.826 -0.072 2.807 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.855 -1.441 2.797 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.698 -3.267 3.875 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.661 -2.319 2.076 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.497 -4.136 3.158 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.469 -3.660 2.268 1.00 0.00 C ATOM 0 H TRP A 12 2.202 0.875 6.003 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.278 -0.119 7.288 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.325 -1.694 5.310 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.635 -0.013 4.928 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.613 1.380 3.893 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.427 0.537 2.252 1.00 0.00 H new ATOM 0 HE3 TRP A 12 0.953 -3.644 4.560 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.411 -1.954 1.390 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.370 -5.201 3.286 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.079 -4.365 1.723 1.00 0.00 H new ATOM 146 N ASP A 13 0.808 -2.119 8.257 1.00 0.00 N ATOM 147 CA ASP A 13 1.474 -3.225 8.936 1.00 0.00 C ATOM 148 C ASP A 13 1.491 -4.472 8.057 1.00 0.00 C ATOM 149 O ASP A 13 0.514 -4.775 7.372 1.00 0.00 O ATOM 150 CB ASP A 13 0.778 -3.530 10.263 1.00 0.00 C ATOM 151 CG ASP A 13 -0.587 -4.162 10.068 1.00 0.00 C ATOM 152 OD1 ASP A 13 -1.274 -3.801 9.090 1.00 0.00 O ATOM 153 OD2 ASP A 13 -0.967 -5.018 10.894 1.00 0.00 O ATOM 0 H ASP A 13 -0.138 -1.930 8.588 1.00 0.00 H new ATOM 0 HA ASP A 13 2.504 -2.929 9.135 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.404 -4.199 10.853 1.00 0.00 H new ATOM 0 HB3 ASP A 13 0.670 -2.608 10.834 1.00 0.00 H new ATOM 158 N CYS A 14 2.609 -5.190 8.080 1.00 0.00 N ATOM 159 CA CYS A 14 2.755 -6.403 7.284 1.00 0.00 C ATOM 160 C CYS A 14 2.123 -7.598 7.993 1.00 0.00 C ATOM 161 O CYS A 14 1.828 -7.539 9.187 1.00 0.00 O ATOM 162 CB CYS A 14 4.234 -6.683 7.009 1.00 0.00 C ATOM 163 SG CYS A 14 4.541 -7.620 5.478 1.00 0.00 S ATOM 0 H CYS A 14 3.427 -4.953 8.641 1.00 0.00 H new ATOM 0 HA CYS A 14 2.239 -6.250 6.336 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.768 -5.735 6.955 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.651 -7.236 7.851 1.00 0.00 H new ATOM 168 N ASP A 15 1.920 -8.680 7.250 1.00 0.00 N ATOM 169 CA ASP A 15 1.326 -9.889 7.807 1.00 0.00 C ATOM 170 C ASP A 15 2.357 -11.009 7.900 1.00 0.00 C ATOM 171 O ASP A 15 2.362 -11.787 8.855 1.00 0.00 O ATOM 172 CB ASP A 15 0.140 -10.341 6.952 1.00 0.00 C ATOM 173 CG ASP A 15 -0.788 -9.195 6.599 1.00 0.00 C ATOM 174 OD1 ASP A 15 -1.461 -8.672 7.512 1.00 0.00 O ATOM 175 OD2 ASP A 15 -0.841 -8.821 5.409 1.00 0.00 O ATOM 0 H ASP A 15 2.158 -8.744 6.260 1.00 0.00 H new ATOM 0 HA ASP A 15 0.973 -9.660 8.813 1.00 0.00 H new ATOM 0 HB2 ASP A 15 0.510 -10.800 6.036 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -0.420 -11.107 7.489 1.00 0.00 H new ATOM 180 N THR A 16 3.231 -11.087 6.900 1.00 0.00 N ATOM 181 CA THR A 16 4.265 -12.113 6.868 1.00 0.00 C ATOM 182 C THR A 16 5.355 -11.828 7.895 1.00 0.00 C ATOM 183 O THR A 16 5.526 -12.577 8.857 1.00 0.00 O ATOM 184 CB THR A 16 4.908 -12.218 5.472 1.00 0.00 C ATOM 185 OG1 THR A 16 3.911 -12.548 4.497 1.00 0.00 O ATOM 186 CG2 THR A 16 6.005 -13.272 5.459 1.00 0.00 C ATOM 0 H THR A 16 3.242 -10.452 6.102 1.00 0.00 H new ATOM 0 HA THR A 16 3.779 -13.058 7.110 1.00 0.00 H new ATOM 0 HB THR A 16 5.351 -11.253 5.227 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.327 -12.611 3.612 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.444 -13.328 4.463 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.776 -13.003 6.181 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.582 -14.241 5.724 1.00 0.00 H new ATOM 194 N CYS A 17 6.088 -10.739 7.687 1.00 0.00 N ATOM 195 CA CYS A 17 7.161 -10.355 8.596 1.00 0.00 C ATOM 196 C CYS A 17 6.634 -9.457 9.712 1.00 0.00 C ATOM 197 O CYS A 17 7.243 -9.348 10.776 1.00 0.00 O ATOM 198 CB CYS A 17 8.273 -9.634 7.830 1.00 0.00 C ATOM 199 SG CYS A 17 7.846 -7.938 7.322 1.00 0.00 S ATOM 0 H CYS A 17 5.958 -10.107 6.897 1.00 0.00 H new ATOM 0 HA CYS A 17 7.566 -11.263 9.044 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.167 -9.601 8.453 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.524 -10.215 6.943 1.00 0.00 H new ATOM 204 N LEU A 18 5.497 -8.817 9.461 1.00 0.00 N ATOM 205 CA LEU A 18 4.886 -7.929 10.443 1.00 0.00 C ATOM 206 C LEU A 18 5.792 -6.737 10.738 1.00 0.00 C ATOM 207 O LEU A 18 6.031 -6.398 11.897 1.00 0.00 O ATOM 208 CB LEU A 18 4.592 -8.692 11.736 1.00 0.00 C ATOM 209 CG LEU A 18 3.822 -10.004 11.580 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.209 -10.983 12.678 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.322 -9.748 11.596 1.00 0.00 C ATOM 0 H LEU A 18 4.980 -8.897 8.585 1.00 0.00 H new ATOM 0 HA LEU A 18 3.950 -7.556 10.027 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.539 -8.906 12.231 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.026 -8.038 12.400 1.00 0.00 H new ATOM 0 HG LEU A 18 4.085 -10.445 10.618 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.651 -11.911 12.551 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.277 -11.191 12.620 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.976 -10.550 13.651 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.790 -10.693 11.484 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.042 -9.284 12.542 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.058 -9.083 10.774 1.00 0.00 H new ATOM 223 N VAL A 19 6.291 -6.105 9.681 1.00 0.00 N ATOM 224 CA VAL A 19 7.167 -4.949 9.826 1.00 0.00 C ATOM 225 C VAL A 19 6.549 -3.707 9.192 1.00 0.00 C ATOM 226 O VAL A 19 6.002 -3.768 8.092 1.00 0.00 O ATOM 227 CB VAL A 19 8.545 -5.205 9.187 1.00 0.00 C ATOM 228 CG1 VAL A 19 9.361 -3.922 9.144 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.289 -6.294 9.946 1.00 0.00 C ATOM 0 H VAL A 19 6.104 -6.374 8.715 1.00 0.00 H new ATOM 0 HA VAL A 19 7.295 -4.782 10.896 1.00 0.00 H new ATOM 0 HB VAL A 19 8.394 -5.545 8.163 1.00 0.00 H new ATOM 0 HG11 VAL A 19 10.331 -4.123 8.689 1.00 0.00 H new ATOM 0 HG12 VAL A 19 8.832 -3.174 8.554 1.00 0.00 H new ATOM 0 HG13 VAL A 19 9.506 -3.549 10.158 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.261 -6.462 9.481 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.431 -5.984 10.981 1.00 0.00 H new ATOM 0 HG23 VAL A 19 8.709 -7.217 9.920 1.00 0.00 H new ATOM 239 N GLN A 20 6.641 -2.583 9.895 1.00 0.00 N ATOM 240 CA GLN A 20 6.090 -1.327 9.401 1.00 0.00 C ATOM 241 C GLN A 20 6.827 -0.865 8.148 1.00 0.00 C ATOM 242 O GLN A 20 8.040 -1.029 8.034 1.00 0.00 O ATOM 243 CB GLN A 20 6.172 -0.248 10.482 1.00 0.00 C ATOM 244 CG GLN A 20 5.082 0.806 10.375 1.00 0.00 C ATOM 245 CD GLN A 20 4.927 1.616 11.647 1.00 0.00 C ATOM 246 OE1 GLN A 20 5.913 2.002 12.275 1.00 0.00 O ATOM 247 NE2 GLN A 20 3.684 1.879 12.033 1.00 0.00 N ATOM 0 H GLN A 20 7.092 -2.516 10.808 1.00 0.00 H new ATOM 0 HA GLN A 20 5.044 -1.495 9.145 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.112 -0.722 11.462 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.145 0.240 10.423 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.311 1.477 9.547 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.135 0.321 10.140 1.00 0.00 H new ATOM 0 HE21 GLN A 20 2.896 1.539 11.482 1.00 0.00 H new ATOM 0 HE22 GLN A 20 3.517 2.421 12.881 1.00 0.00 H new ATOM 256 N ASN A 21 6.084 -0.287 7.210 1.00 0.00 N ATOM 257 CA ASN A 21 6.667 0.199 5.964 1.00 0.00 C ATOM 258 C ASN A 21 6.003 1.499 5.522 1.00 0.00 C ATOM 259 O ASN A 21 5.072 1.984 6.166 1.00 0.00 O ATOM 260 CB ASN A 21 6.526 -0.857 4.866 1.00 0.00 C ATOM 261 CG ASN A 21 6.966 -2.233 5.327 1.00 0.00 C ATOM 262 OD1 ASN A 21 8.161 -2.510 5.440 1.00 0.00 O ATOM 263 ND2 ASN A 21 6.000 -3.104 5.595 1.00 0.00 N ATOM 0 H ASN A 21 5.077 -0.144 7.289 1.00 0.00 H new ATOM 0 HA ASN A 21 7.725 0.394 6.139 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.487 -0.901 4.540 1.00 0.00 H new ATOM 0 HB3 ASN A 21 7.119 -0.560 4.001 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.235 -4.046 5.908 1.00 0.00 H new ATOM 0 HD22 ASN A 21 5.023 -2.831 5.487 1.00 0.00 H new ATOM 270 N LYS A 22 6.487 2.060 4.420 1.00 0.00 N ATOM 271 CA LYS A 22 5.940 3.303 3.889 1.00 0.00 C ATOM 272 C LYS A 22 4.636 3.048 3.140 1.00 0.00 C ATOM 273 O LYS A 22 4.446 2.006 2.514 1.00 0.00 O ATOM 274 CB LYS A 22 6.953 3.973 2.958 1.00 0.00 C ATOM 275 CG LYS A 22 8.212 4.443 3.666 1.00 0.00 C ATOM 276 CD LYS A 22 9.411 4.438 2.733 1.00 0.00 C ATOM 277 CE LYS A 22 10.090 3.077 2.706 1.00 0.00 C ATOM 278 NZ LYS A 22 11.102 2.940 3.790 1.00 0.00 N ATOM 0 H LYS A 22 7.258 1.673 3.876 1.00 0.00 H new ATOM 0 HA LYS A 22 5.732 3.967 4.728 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.229 3.272 2.171 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.479 4.826 2.473 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.057 5.449 4.056 1.00 0.00 H new ATOM 0 HG3 LYS A 22 8.412 3.797 4.521 1.00 0.00 H new ATOM 0 HD2 LYS A 22 9.091 4.706 1.726 1.00 0.00 H new ATOM 0 HD3 LYS A 22 10.126 5.196 3.053 1.00 0.00 H new ATOM 0 HE2 LYS A 22 9.339 2.294 2.810 1.00 0.00 H new ATOM 0 HE3 LYS A 22 10.571 2.931 1.739 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.542 1.999 3.737 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 11.833 3.671 3.677 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.639 3.054 4.714 1.00 0.00 H new ATOM 292 N PRO A 23 3.717 4.023 3.203 1.00 0.00 N ATOM 293 CA PRO A 23 2.415 3.927 2.534 1.00 0.00 C ATOM 294 C PRO A 23 2.537 4.005 1.016 1.00 0.00 C ATOM 295 O PRO A 23 1.741 3.411 0.290 1.00 0.00 O ATOM 296 CB PRO A 23 1.650 5.139 3.073 1.00 0.00 C ATOM 297 CG PRO A 23 2.708 6.114 3.459 1.00 0.00 C ATOM 298 CD PRO A 23 3.876 5.292 3.931 1.00 0.00 C ATOM 0 HA PRO A 23 1.924 2.974 2.731 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.985 5.556 2.317 1.00 0.00 H new ATOM 0 HB3 PRO A 23 1.031 4.868 3.928 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.989 6.741 2.613 1.00 0.00 H new ATOM 0 HG3 PRO A 23 2.356 6.780 4.246 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.826 5.773 3.698 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.851 5.142 5.010 1.00 0.00 H new ATOM 306 N GLU A 24 3.537 4.742 0.544 1.00 0.00 N ATOM 307 CA GLU A 24 3.761 4.898 -0.888 1.00 0.00 C ATOM 308 C GLU A 24 4.212 3.581 -1.514 1.00 0.00 C ATOM 309 O GLU A 24 3.768 3.214 -2.602 1.00 0.00 O ATOM 310 CB GLU A 24 4.807 5.984 -1.149 1.00 0.00 C ATOM 311 CG GLU A 24 4.411 7.350 -0.614 1.00 0.00 C ATOM 312 CD GLU A 24 2.954 7.679 -0.874 1.00 0.00 C ATOM 313 OE1 GLU A 24 2.655 8.232 -1.953 1.00 0.00 O ATOM 314 OE2 GLU A 24 2.114 7.385 0.002 1.00 0.00 O ATOM 0 H GLU A 24 4.205 5.240 1.132 1.00 0.00 H new ATOM 0 HA GLU A 24 2.818 5.195 -1.347 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.751 5.684 -0.694 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.980 6.060 -2.222 1.00 0.00 H new ATOM 0 HG2 GLU A 24 4.602 7.385 0.459 1.00 0.00 H new ATOM 0 HG3 GLU A 24 5.039 8.112 -1.074 1.00 0.00 H new ATOM 321 N ALA A 25 5.099 2.876 -0.819 1.00 0.00 N ATOM 322 CA ALA A 25 5.609 1.600 -1.305 1.00 0.00 C ATOM 323 C ALA A 25 4.472 0.620 -1.574 1.00 0.00 C ATOM 324 O ALA A 25 3.492 0.574 -0.830 1.00 0.00 O ATOM 325 CB ALA A 25 6.593 1.010 -0.305 1.00 0.00 C ATOM 0 H ALA A 25 5.479 3.167 0.082 1.00 0.00 H new ATOM 0 HA ALA A 25 6.128 1.779 -2.247 1.00 0.00 H new ATOM 0 HB1 ALA A 25 6.966 0.057 -0.681 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.428 1.697 -0.167 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.091 0.852 0.650 1.00 0.00 H new ATOM 331 N ILE A 26 4.610 -0.162 -2.639 1.00 0.00 N ATOM 332 CA ILE A 26 3.595 -1.141 -3.004 1.00 0.00 C ATOM 333 C ILE A 26 3.845 -2.477 -2.312 1.00 0.00 C ATOM 334 O ILE A 26 2.906 -3.185 -1.946 1.00 0.00 O ATOM 335 CB ILE A 26 3.550 -1.365 -4.527 1.00 0.00 C ATOM 336 CG1 ILE A 26 4.918 -1.825 -5.037 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.115 -0.092 -5.238 1.00 0.00 C ATOM 338 CD1 ILE A 26 4.873 -2.436 -6.420 1.00 0.00 C ATOM 0 H ILE A 26 5.415 -0.136 -3.264 1.00 0.00 H new ATOM 0 HA ILE A 26 2.637 -0.738 -2.676 1.00 0.00 H new ATOM 0 HB ILE A 26 2.820 -2.146 -4.743 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.598 -0.973 -5.047 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.330 -2.554 -4.340 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.088 -0.267 -6.314 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.122 0.197 -4.893 1.00 0.00 H new ATOM 0 HG23 ILE A 26 3.822 0.708 -5.018 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.877 -2.739 -6.717 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.219 -3.308 -6.412 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.491 -1.702 -7.130 1.00 0.00 H new ATOM 350 N LYS A 27 5.117 -2.815 -2.134 1.00 0.00 N ATOM 351 CA LYS A 27 5.493 -4.065 -1.483 1.00 0.00 C ATOM 352 C LYS A 27 6.324 -3.798 -0.232 1.00 0.00 C ATOM 353 O LYS A 27 6.644 -2.650 0.080 1.00 0.00 O ATOM 354 CB LYS A 27 6.279 -4.952 -2.451 1.00 0.00 C ATOM 355 CG LYS A 27 7.673 -4.433 -2.756 1.00 0.00 C ATOM 356 CD LYS A 27 8.624 -5.563 -3.113 1.00 0.00 C ATOM 357 CE LYS A 27 8.397 -6.055 -4.534 1.00 0.00 C ATOM 358 NZ LYS A 27 9.016 -5.148 -5.540 1.00 0.00 N ATOM 0 H LYS A 27 5.906 -2.241 -2.431 1.00 0.00 H new ATOM 0 HA LYS A 27 4.579 -4.581 -1.188 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.358 -5.954 -2.030 1.00 0.00 H new ATOM 0 HB3 LYS A 27 5.721 -5.041 -3.383 1.00 0.00 H new ATOM 0 HG2 LYS A 27 7.625 -3.722 -3.581 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.058 -3.892 -1.892 1.00 0.00 H new ATOM 0 HD2 LYS A 27 9.653 -5.221 -3.005 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.488 -6.389 -2.415 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.814 -7.056 -4.643 1.00 0.00 H new ATOM 0 HE3 LYS A 27 7.327 -6.133 -4.725 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 8.486 -5.207 -6.433 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 8.992 -4.170 -5.187 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.003 -5.433 -5.703 1.00 0.00 H new ATOM 372 N CYS A 28 6.672 -4.864 0.480 1.00 0.00 N ATOM 373 CA CYS A 28 7.468 -4.745 1.697 1.00 0.00 C ATOM 374 C CYS A 28 8.954 -4.637 1.367 1.00 0.00 C ATOM 375 O CYS A 28 9.363 -4.841 0.224 1.00 0.00 O ATOM 376 CB CYS A 28 7.223 -5.948 2.610 1.00 0.00 C ATOM 377 SG CYS A 28 7.441 -5.592 4.383 1.00 0.00 S ATOM 0 H CYS A 28 6.416 -5.821 0.236 1.00 0.00 H new ATOM 0 HA CYS A 28 7.162 -3.836 2.214 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.210 -6.315 2.446 1.00 0.00 H new ATOM 0 HB3 CYS A 28 7.903 -6.751 2.325 1.00 0.00 H new ATOM 382 N VAL A 29 9.756 -4.314 2.376 1.00 0.00 N ATOM 383 CA VAL A 29 11.197 -4.180 2.194 1.00 0.00 C ATOM 384 C VAL A 29 11.943 -5.336 2.849 1.00 0.00 C ATOM 385 O VAL A 29 12.988 -5.769 2.363 1.00 0.00 O ATOM 386 CB VAL A 29 11.715 -2.852 2.778 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.486 -2.804 4.281 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.188 -2.664 2.448 1.00 0.00 C ATOM 0 H VAL A 29 9.433 -4.140 3.328 1.00 0.00 H new ATOM 0 HA VAL A 29 11.383 -4.193 1.120 1.00 0.00 H new ATOM 0 HB VAL A 29 11.157 -2.033 2.324 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.858 -1.859 4.676 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.420 -2.889 4.489 1.00 0.00 H new ATOM 0 HG13 VAL A 29 12.016 -3.629 4.756 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.537 -1.721 2.868 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.764 -3.486 2.873 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.320 -2.650 1.366 1.00 0.00 H new ATOM 398 N ALA A 30 11.400 -5.833 3.956 1.00 0.00 N ATOM 399 CA ALA A 30 12.013 -6.941 4.677 1.00 0.00 C ATOM 400 C ALA A 30 11.716 -8.272 3.994 1.00 0.00 C ATOM 401 O ALA A 30 12.623 -8.945 3.503 1.00 0.00 O ATOM 402 CB ALA A 30 11.528 -6.966 6.119 1.00 0.00 C ATOM 0 H ALA A 30 10.536 -5.485 4.373 1.00 0.00 H new ATOM 0 HA ALA A 30 13.093 -6.792 4.671 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.994 -7.799 6.645 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.797 -6.031 6.610 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.445 -7.087 6.137 1.00 0.00 H new ATOM 408 N CYS A 31 10.442 -8.646 3.968 1.00 0.00 N ATOM 409 CA CYS A 31 10.024 -9.897 3.346 1.00 0.00 C ATOM 410 C CYS A 31 9.901 -9.739 1.833 1.00 0.00 C ATOM 411 O CYS A 31 9.886 -10.724 1.096 1.00 0.00 O ATOM 412 CB CYS A 31 8.689 -10.362 3.931 1.00 0.00 C ATOM 413 SG CYS A 31 7.327 -9.173 3.709 1.00 0.00 S ATOM 0 H CYS A 31 9.680 -8.100 4.371 1.00 0.00 H new ATOM 0 HA CYS A 31 10.786 -10.648 3.555 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.411 -11.308 3.467 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.819 -10.555 4.996 1.00 0.00 H new ATOM 418 N GLU A 32 9.814 -8.492 1.380 1.00 0.00 N ATOM 419 CA GLU A 32 9.692 -8.205 -0.045 1.00 0.00 C ATOM 420 C GLU A 32 8.405 -8.798 -0.611 1.00 0.00 C ATOM 421 O GLU A 32 8.396 -9.362 -1.705 1.00 0.00 O ATOM 422 CB GLU A 32 10.899 -8.760 -0.805 1.00 0.00 C ATOM 423 CG GLU A 32 12.078 -7.803 -0.855 1.00 0.00 C ATOM 424 CD GLU A 32 12.021 -6.869 -2.048 1.00 0.00 C ATOM 425 OE1 GLU A 32 12.298 -7.327 -3.175 1.00 0.00 O ATOM 426 OE2 GLU A 32 11.699 -5.678 -1.853 1.00 0.00 O ATOM 0 H GLU A 32 9.826 -7.666 1.978 1.00 0.00 H new ATOM 0 HA GLU A 32 9.659 -7.123 -0.170 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.217 -9.691 -0.335 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.596 -9.004 -1.823 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.102 -7.214 0.062 1.00 0.00 H new ATOM 0 HG3 GLU A 32 13.005 -8.376 -0.891 1.00 0.00 H new ATOM 433 N THR A 33 7.318 -8.666 0.143 1.00 0.00 N ATOM 434 CA THR A 33 6.025 -9.189 -0.281 1.00 0.00 C ATOM 435 C THR A 33 5.110 -8.068 -0.761 1.00 0.00 C ATOM 436 O THR A 33 5.051 -6.987 -0.174 1.00 0.00 O ATOM 437 CB THR A 33 5.327 -9.953 0.860 1.00 0.00 C ATOM 438 OG1 THR A 33 6.089 -11.114 1.209 1.00 0.00 O ATOM 439 CG2 THR A 33 3.921 -10.367 0.453 1.00 0.00 C ATOM 0 H THR A 33 7.308 -8.201 1.051 1.00 0.00 H new ATOM 0 HA THR A 33 6.216 -9.877 -1.105 1.00 0.00 H new ATOM 0 HB THR A 33 5.258 -9.291 1.723 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.635 -10.922 2.000 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.448 -10.905 1.275 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.335 -9.479 0.215 1.00 0.00 H new ATOM 0 HG23 THR A 33 3.971 -11.014 -0.423 1.00 0.00 H new ATOM 447 N PRO A 34 4.376 -8.330 -1.853 1.00 0.00 N ATOM 448 CA PRO A 34 3.449 -7.355 -2.436 1.00 0.00 C ATOM 449 C PRO A 34 2.228 -7.118 -1.553 1.00 0.00 C ATOM 450 O PRO A 34 1.451 -8.036 -1.290 1.00 0.00 O ATOM 451 CB PRO A 34 3.034 -8.007 -3.758 1.00 0.00 C ATOM 452 CG PRO A 34 3.223 -9.468 -3.536 1.00 0.00 C ATOM 453 CD PRO A 34 4.396 -9.597 -2.603 1.00 0.00 C ATOM 0 HA PRO A 34 3.910 -6.374 -2.555 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.998 -7.775 -4.006 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.647 -7.650 -4.585 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.329 -9.916 -3.103 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.414 -9.984 -4.477 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.291 -10.457 -1.942 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.331 -9.727 -3.148 1.00 0.00 H new ATOM 461 N LYS A 35 2.065 -5.880 -1.098 1.00 0.00 N ATOM 462 CA LYS A 35 0.937 -5.520 -0.247 1.00 0.00 C ATOM 463 C LYS A 35 -0.387 -5.859 -0.924 1.00 0.00 C ATOM 464 O LYS A 35 -0.564 -5.662 -2.127 1.00 0.00 O ATOM 465 CB LYS A 35 0.983 -4.028 0.091 1.00 0.00 C ATOM 466 CG LYS A 35 -0.039 -3.610 1.134 1.00 0.00 C ATOM 467 CD LYS A 35 -0.156 -2.097 1.224 1.00 0.00 C ATOM 468 CE LYS A 35 -1.257 -1.680 2.187 1.00 0.00 C ATOM 469 NZ LYS A 35 -2.603 -2.093 1.703 1.00 0.00 N ATOM 0 H LYS A 35 2.700 -5.109 -1.305 1.00 0.00 H new ATOM 0 HA LYS A 35 1.011 -6.098 0.674 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.981 -3.776 0.450 1.00 0.00 H new ATOM 0 HB3 LYS A 35 0.817 -3.452 -0.820 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.010 -4.037 0.885 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.246 -4.012 2.106 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.795 -1.676 1.552 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.362 -1.687 0.235 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.071 -2.123 3.165 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -1.234 -0.598 2.318 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -3.335 -1.583 2.237 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -2.692 -1.868 0.692 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -2.723 -3.117 1.842 1.00 0.00 H new ATOM 483 N PRO A 36 -1.340 -6.378 -0.137 1.00 0.00 N ATOM 484 CA PRO A 36 -2.665 -6.752 -0.639 1.00 0.00 C ATOM 485 C PRO A 36 -3.505 -5.538 -1.021 1.00 0.00 C ATOM 486 O PRO A 36 -3.764 -4.665 -0.194 1.00 0.00 O ATOM 487 CB PRO A 36 -3.298 -7.489 0.544 1.00 0.00 C ATOM 488 CG PRO A 36 -2.603 -6.946 1.744 1.00 0.00 C ATOM 489 CD PRO A 36 -1.198 -6.639 1.306 1.00 0.00 C ATOM 0 HA PRO A 36 -2.602 -7.351 -1.548 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -4.372 -7.309 0.593 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -3.159 -8.567 0.460 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -3.102 -6.049 2.111 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.608 -7.670 2.559 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.793 -5.775 1.833 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.525 -7.475 1.499 1.00 0.00 H new ATOM 497 N GLY A 37 -3.928 -5.489 -2.281 1.00 0.00 N ATOM 498 CA GLY A 37 -4.734 -4.377 -2.750 1.00 0.00 C ATOM 499 C GLY A 37 -6.172 -4.775 -3.016 1.00 0.00 C ATOM 500 O GLY A 37 -6.861 -5.276 -2.126 1.00 0.00 O ATOM 0 H GLY A 37 -3.727 -6.199 -2.985 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -4.713 -3.578 -2.008 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -4.296 -3.975 -3.664 1.00 0.00 H new ATOM 504 N THR A 38 -6.629 -4.551 -4.244 1.00 0.00 N ATOM 505 CA THR A 38 -7.996 -4.887 -4.624 1.00 0.00 C ATOM 506 C THR A 38 -9.006 -4.086 -3.811 1.00 0.00 C ATOM 507 O THR A 38 -10.038 -4.612 -3.394 1.00 0.00 O ATOM 508 CB THR A 38 -8.278 -6.390 -4.436 1.00 0.00 C ATOM 509 OG1 THR A 38 -7.237 -7.164 -5.042 1.00 0.00 O ATOM 510 CG2 THR A 38 -9.619 -6.769 -5.045 1.00 0.00 C ATOM 0 H THR A 38 -6.073 -4.138 -4.993 1.00 0.00 H new ATOM 0 HA THR A 38 -8.102 -4.634 -5.679 1.00 0.00 H new ATOM 0 HB THR A 38 -8.310 -6.600 -3.367 1.00 0.00 H new ATOM 0 HG1 THR A 38 -7.423 -8.118 -4.916 1.00 0.00 H new ATOM 0 HG21 THR A 38 -9.796 -7.835 -4.900 1.00 0.00 H new ATOM 0 HG22 THR A 38 -10.412 -6.200 -4.561 1.00 0.00 H new ATOM 0 HG23 THR A 38 -9.611 -6.544 -6.112 1.00 0.00 H new ATOM 518 N CYS A 39 -8.702 -2.812 -3.589 1.00 0.00 N ATOM 519 CA CYS A 39 -9.585 -1.938 -2.824 1.00 0.00 C ATOM 520 C CYS A 39 -9.431 -0.487 -3.269 1.00 0.00 C ATOM 521 O CYS A 39 -8.335 0.072 -3.233 1.00 0.00 O ATOM 522 CB CYS A 39 -9.287 -2.060 -1.329 1.00 0.00 C ATOM 523 SG CYS A 39 -10.585 -1.393 -0.262 1.00 0.00 S ATOM 0 H CYS A 39 -7.852 -2.361 -3.927 1.00 0.00 H new ATOM 0 HA CYS A 39 -10.613 -2.249 -3.008 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -9.135 -3.111 -1.084 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -8.352 -1.543 -1.112 1.00 0.00 H new ATOM 0 HG CYS A 39 -10.243 -1.544 0.983 1.00 0.00 H new ATOM 529 N VAL A 40 -10.538 0.117 -3.691 1.00 0.00 N ATOM 530 CA VAL A 40 -10.527 1.503 -4.144 1.00 0.00 C ATOM 531 C VAL A 40 -10.696 2.465 -2.974 1.00 0.00 C ATOM 532 O VAL A 40 -11.038 3.633 -3.160 1.00 0.00 O ATOM 533 CB VAL A 40 -11.640 1.765 -5.175 1.00 0.00 C ATOM 534 CG1 VAL A 40 -13.000 1.806 -4.494 1.00 0.00 C ATOM 535 CG2 VAL A 40 -11.374 3.059 -5.929 1.00 0.00 C ATOM 0 H VAL A 40 -11.453 -0.332 -3.728 1.00 0.00 H new ATOM 0 HA VAL A 40 -9.559 1.675 -4.614 1.00 0.00 H new ATOM 0 HB VAL A 40 -11.645 0.946 -5.894 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -13.774 1.992 -5.238 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -13.190 0.851 -4.004 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -13.011 2.604 -3.752 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -12.171 3.228 -6.653 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -11.341 3.890 -5.225 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -10.419 2.987 -6.450 1.00 0.00 H new ATOM 545 N LYS A 41 -10.453 1.967 -1.766 1.00 0.00 N ATOM 546 CA LYS A 41 -10.576 2.782 -0.563 1.00 0.00 C ATOM 547 C LYS A 41 -12.024 3.210 -0.342 1.00 0.00 C ATOM 548 O LYS A 41 -12.293 4.356 0.018 1.00 0.00 O ATOM 549 CB LYS A 41 -9.678 4.016 -0.664 1.00 0.00 C ATOM 550 CG LYS A 41 -8.214 3.686 -0.897 1.00 0.00 C ATOM 551 CD LYS A 41 -7.404 4.932 -1.214 1.00 0.00 C ATOM 552 CE LYS A 41 -7.210 5.799 0.020 1.00 0.00 C ATOM 553 NZ LYS A 41 -8.327 6.768 0.198 1.00 0.00 N ATOM 0 H LYS A 41 -10.170 1.002 -1.594 1.00 0.00 H new ATOM 0 HA LYS A 41 -10.260 2.179 0.288 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -10.033 4.648 -1.478 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -9.769 4.597 0.254 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -7.804 3.200 -0.011 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -8.127 2.976 -1.719 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -6.432 4.643 -1.614 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -7.909 5.508 -1.989 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -7.136 5.163 0.902 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -6.268 6.341 -0.062 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -7.950 7.737 0.194 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -9.009 6.659 -0.580 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -8.804 6.586 1.104 1.00 0.00 H new ATOM 567 N ARG A 42 -12.950 2.282 -0.558 1.00 0.00 N ATOM 568 CA ARG A 42 -14.370 2.564 -0.381 1.00 0.00 C ATOM 569 C ARG A 42 -15.078 1.390 0.288 1.00 0.00 C ATOM 570 O ARG A 42 -14.875 0.236 -0.086 1.00 0.00 O ATOM 571 CB ARG A 42 -15.023 2.866 -1.732 1.00 0.00 C ATOM 572 CG ARG A 42 -14.730 4.264 -2.251 1.00 0.00 C ATOM 573 CD ARG A 42 -15.821 4.748 -3.194 1.00 0.00 C ATOM 574 NE ARG A 42 -15.635 4.242 -4.551 1.00 0.00 N ATOM 575 CZ ARG A 42 -16.384 4.613 -5.583 1.00 0.00 C ATOM 576 NH1 ARG A 42 -17.365 5.489 -5.413 1.00 0.00 N ATOM 577 NH2 ARG A 42 -16.153 4.108 -6.788 1.00 0.00 N ATOM 0 H ARG A 42 -12.743 1.329 -0.856 1.00 0.00 H new ATOM 0 HA ARG A 42 -14.465 3.437 0.264 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -14.678 2.136 -2.464 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -16.102 2.740 -1.641 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -14.641 4.954 -1.412 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -13.771 4.267 -2.770 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -16.793 4.429 -2.818 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -15.828 5.838 -3.211 1.00 0.00 H new ATOM 0 HE ARG A 42 -14.889 3.566 -4.715 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -17.546 5.879 -4.488 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -17.939 5.772 -6.207 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -15.399 3.434 -6.923 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -16.729 4.394 -7.580 1.00 0.00 H new ATOM 591 N ALA A 43 -15.910 1.695 1.279 1.00 0.00 N ATOM 592 CA ALA A 43 -16.649 0.666 1.999 1.00 0.00 C ATOM 593 C ALA A 43 -18.093 0.586 1.513 1.00 0.00 C ATOM 594 O ALA A 43 -18.824 1.576 1.542 1.00 0.00 O ATOM 595 CB ALA A 43 -16.608 0.935 3.495 1.00 0.00 C ATOM 0 H ALA A 43 -16.089 2.646 1.601 1.00 0.00 H new ATOM 0 HA ALA A 43 -16.172 -0.294 1.801 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -17.164 0.158 4.020 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -15.573 0.934 3.837 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -17.057 1.906 3.703 1.00 0.00 H new ATOM 601 N LEU A 44 -18.497 -0.598 1.066 1.00 0.00 N ATOM 602 CA LEU A 44 -19.854 -0.807 0.573 1.00 0.00 C ATOM 603 C LEU A 44 -20.879 -0.206 1.529 1.00 0.00 C ATOM 604 O LEU A 44 -21.739 0.577 1.123 1.00 0.00 O ATOM 605 CB LEU A 44 -20.126 -2.301 0.389 1.00 0.00 C ATOM 606 CG LEU A 44 -21.347 -2.662 -0.458 1.00 0.00 C ATOM 607 CD1 LEU A 44 -21.166 -4.028 -1.101 1.00 0.00 C ATOM 608 CD2 LEU A 44 -22.611 -2.632 0.389 1.00 0.00 C ATOM 0 H LEU A 44 -17.905 -1.428 1.035 1.00 0.00 H new ATOM 0 HA LEU A 44 -19.946 -0.306 -0.391 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -19.246 -2.757 -0.065 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -20.246 -2.752 1.374 1.00 0.00 H new ATOM 0 HG LEU A 44 -21.447 -1.921 -1.251 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -22.045 -4.268 -1.700 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -20.284 -4.015 -1.741 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -21.040 -4.782 -0.324 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -23.470 -2.891 -0.230 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -22.520 -3.351 1.203 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -22.749 -1.632 0.801 1.00 0.00 H new ATOM 620 N THR A 45 -20.782 -0.576 2.802 1.00 0.00 N ATOM 621 CA THR A 45 -21.700 -0.073 3.817 1.00 0.00 C ATOM 622 C THR A 45 -21.307 1.330 4.266 1.00 0.00 C ATOM 623 O THR A 45 -20.150 1.584 4.603 1.00 0.00 O ATOM 624 CB THR A 45 -21.742 -1.001 5.046 1.00 0.00 C ATOM 625 OG1 THR A 45 -22.127 -2.322 4.650 1.00 0.00 O ATOM 626 CG2 THR A 45 -22.717 -0.474 6.088 1.00 0.00 C ATOM 0 H THR A 45 -20.077 -1.223 3.155 1.00 0.00 H new ATOM 0 HA THR A 45 -22.690 -0.042 3.361 1.00 0.00 H new ATOM 0 HB THR A 45 -20.745 -1.031 5.486 1.00 0.00 H new ATOM 0 HG1 THR A 45 -22.150 -2.906 5.437 1.00 0.00 H new ATOM 0 HG21 THR A 45 -22.730 -1.145 6.947 1.00 0.00 H new ATOM 0 HG22 THR A 45 -22.405 0.520 6.409 1.00 0.00 H new ATOM 0 HG23 THR A 45 -23.716 -0.418 5.656 1.00 0.00 H new ATOM 634 N LEU A 46 -22.277 2.237 4.269 1.00 0.00 N ATOM 635 CA LEU A 46 -22.033 3.616 4.679 1.00 0.00 C ATOM 636 C LEU A 46 -22.754 3.932 5.985 1.00 0.00 C ATOM 637 O LEU A 46 -23.588 3.155 6.451 1.00 0.00 O ATOM 638 CB LEU A 46 -22.490 4.582 3.584 1.00 0.00 C ATOM 639 CG LEU A 46 -23.852 4.288 2.955 1.00 0.00 C ATOM 640 CD1 LEU A 46 -24.974 4.744 3.874 1.00 0.00 C ATOM 641 CD2 LEU A 46 -23.967 4.960 1.594 1.00 0.00 C ATOM 0 H LEU A 46 -23.239 2.043 3.992 1.00 0.00 H new ATOM 0 HA LEU A 46 -20.962 3.737 4.839 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -22.515 5.588 4.002 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -21.740 4.584 2.793 1.00 0.00 H new ATOM 0 HG LEU A 46 -23.941 3.211 2.814 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -25.936 4.527 3.410 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -24.903 4.216 4.825 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -24.889 5.817 4.047 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -24.943 4.740 1.161 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -23.856 6.038 1.710 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -23.184 4.584 0.935 1.00 0.00 H new ATOM 653 N THR A 47 -22.429 5.080 6.572 1.00 0.00 N ATOM 654 CA THR A 47 -23.046 5.500 7.824 1.00 0.00 C ATOM 655 C THR A 47 -23.854 6.779 7.637 1.00 0.00 C ATOM 656 O THR A 47 -23.333 7.743 7.077 1.00 0.00 O ATOM 657 CB THR A 47 -21.990 5.728 8.922 1.00 0.00 C ATOM 658 OG1 THR A 47 -21.223 4.536 9.119 1.00 0.00 O ATOM 659 CG2 THR A 47 -22.650 6.135 10.231 1.00 0.00 C ATOM 0 H THR A 47 -21.742 5.735 6.200 1.00 0.00 H new ATOM 0 HA THR A 47 -23.713 4.695 8.134 1.00 0.00 H new ATOM 0 HB THR A 47 -21.331 6.534 8.600 1.00 0.00 H new ATOM 0 HG1 THR A 47 -20.553 4.690 9.817 1.00 0.00 H new ATOM 0 HG21 THR A 47 -21.885 6.290 10.991 1.00 0.00 H new ATOM 0 HG22 THR A 47 -23.209 7.059 10.085 1.00 0.00 H new ATOM 0 HG23 THR A 47 -23.330 5.347 10.556 1.00 0.00 H new TER 667 THR A 47 HETATM 668 ZN ZN A 201 6.884 -7.667 5.311 1.00 0.00 ZN