USER MOD reduce.3.24.130724 H: found=0, std=0, add=336, rem=0, adj=11 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 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=-0.00349 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot 4:sc= 0.508 USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 GLN : amide:sc= -0.0299 X(o=-0.03,f=-0.0023) USER MOD Single : A 21 ASN : amide:sc= -2.51 K(o=-2.5,f=-3.8) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 THR OG1 : rot 108:sc= 1.13 USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 THR OG1 : rot 180:sc= 0 USER MOD Single : A 39 CYS SG : rot 119:sc= 1.17 USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) 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 9.460 18.114 12.359 1.00 0.00 N ATOM 2 CA GLY A 1 9.148 17.078 11.392 1.00 0.00 C ATOM 3 C GLY A 1 10.356 16.667 10.573 1.00 0.00 C ATOM 4 O GLY A 1 10.694 17.317 9.584 1.00 0.00 O ATOM 0 H1 GLY A 1 8.602 18.360 12.893 1.00 0.00 H new ATOM 0 H2 GLY A 1 10.189 17.768 13.015 1.00 0.00 H new ATOM 0 H3 GLY A 1 9.812 18.957 11.863 1.00 0.00 H new ATOM 0 HA2 GLY A 1 8.752 16.206 11.913 1.00 0.00 H new ATOM 0 HA3 GLY A 1 8.364 17.433 10.724 1.00 0.00 H new ATOM 8 N SER A 2 11.009 15.586 10.987 1.00 0.00 N ATOM 9 CA SER A 2 12.190 15.092 10.288 1.00 0.00 C ATOM 10 C SER A 2 11.796 14.335 9.023 1.00 0.00 C ATOM 11 O SER A 2 12.213 14.688 7.920 1.00 0.00 O ATOM 12 CB SER A 2 13.008 14.182 11.206 1.00 0.00 C ATOM 13 OG SER A 2 13.904 14.936 12.005 1.00 0.00 O ATOM 0 H SER A 2 10.741 15.036 11.803 1.00 0.00 H new ATOM 0 HA SER A 2 12.798 15.950 10.002 1.00 0.00 H new ATOM 0 HB2 SER A 2 12.338 13.610 11.847 1.00 0.00 H new ATOM 0 HB3 SER A 2 13.567 13.463 10.607 1.00 0.00 H new ATOM 0 HG SER A 2 14.414 14.332 12.584 1.00 0.00 H new ATOM 19 N SER A 3 10.989 13.292 9.192 1.00 0.00 N ATOM 20 CA SER A 3 10.541 12.482 8.065 1.00 0.00 C ATOM 21 C SER A 3 9.647 13.295 7.134 1.00 0.00 C ATOM 22 O SER A 3 9.203 14.389 7.480 1.00 0.00 O ATOM 23 CB SER A 3 9.788 11.248 8.565 1.00 0.00 C ATOM 24 OG SER A 3 9.636 10.290 7.532 1.00 0.00 O ATOM 0 H SER A 3 10.632 12.988 10.098 1.00 0.00 H new ATOM 0 HA SER A 3 11.420 12.161 7.507 1.00 0.00 H new ATOM 0 HB2 SER A 3 10.327 10.803 9.401 1.00 0.00 H new ATOM 0 HB3 SER A 3 8.808 11.543 8.939 1.00 0.00 H new ATOM 0 HG SER A 3 9.153 9.510 7.877 1.00 0.00 H new ATOM 30 N GLY A 4 9.386 12.750 5.949 1.00 0.00 N ATOM 31 CA GLY A 4 8.547 13.437 4.985 1.00 0.00 C ATOM 32 C GLY A 4 7.158 13.720 5.524 1.00 0.00 C ATOM 33 O GLY A 4 6.758 14.878 5.649 1.00 0.00 O ATOM 0 H GLY A 4 9.741 11.845 5.640 1.00 0.00 H new ATOM 0 HA2 GLY A 4 9.021 14.376 4.699 1.00 0.00 H new ATOM 0 HA3 GLY A 4 8.467 12.833 4.082 1.00 0.00 H new ATOM 37 N SER A 5 6.421 12.661 5.842 1.00 0.00 N ATOM 38 CA SER A 5 5.067 12.802 6.365 1.00 0.00 C ATOM 39 C SER A 5 4.748 11.684 7.353 1.00 0.00 C ATOM 40 O SER A 5 4.958 10.506 7.064 1.00 0.00 O ATOM 41 CB SER A 5 4.052 12.791 5.221 1.00 0.00 C ATOM 42 OG SER A 5 3.905 11.489 4.681 1.00 0.00 O ATOM 0 H SER A 5 6.738 11.696 5.747 1.00 0.00 H new ATOM 0 HA SER A 5 5.003 13.756 6.888 1.00 0.00 H new ATOM 0 HB2 SER A 5 3.088 13.149 5.583 1.00 0.00 H new ATOM 0 HB3 SER A 5 4.374 13.478 4.439 1.00 0.00 H new ATOM 0 HG SER A 5 3.250 11.509 3.953 1.00 0.00 H new ATOM 48 N SER A 6 4.238 12.063 8.521 1.00 0.00 N ATOM 49 CA SER A 6 3.893 11.094 9.555 1.00 0.00 C ATOM 50 C SER A 6 2.849 11.666 10.508 1.00 0.00 C ATOM 51 O SER A 6 2.471 12.832 10.406 1.00 0.00 O ATOM 52 CB SER A 6 5.143 10.683 10.336 1.00 0.00 C ATOM 53 OG SER A 6 6.044 9.962 9.514 1.00 0.00 O ATOM 0 H SER A 6 4.055 13.034 8.775 1.00 0.00 H new ATOM 0 HA SER A 6 3.472 10.214 9.068 1.00 0.00 H new ATOM 0 HB2 SER A 6 5.637 11.571 10.731 1.00 0.00 H new ATOM 0 HB3 SER A 6 4.856 10.071 11.191 1.00 0.00 H new ATOM 0 HG SER A 6 5.702 9.939 8.596 1.00 0.00 H new ATOM 59 N GLY A 7 2.385 10.834 11.437 1.00 0.00 N ATOM 60 CA GLY A 7 1.388 11.274 12.395 1.00 0.00 C ATOM 61 C GLY A 7 0.145 10.407 12.378 1.00 0.00 C ATOM 62 O GLY A 7 0.011 9.484 13.182 1.00 0.00 O ATOM 0 H GLY A 7 2.682 9.864 11.543 1.00 0.00 H new ATOM 0 HA2 GLY A 7 1.821 11.264 13.395 1.00 0.00 H new ATOM 0 HA3 GLY A 7 1.111 12.306 12.178 1.00 0.00 H new ATOM 66 N VAL A 8 -0.769 10.704 11.460 1.00 0.00 N ATOM 67 CA VAL A 8 -2.008 9.945 11.341 1.00 0.00 C ATOM 68 C VAL A 8 -1.748 8.552 10.778 1.00 0.00 C ATOM 69 O VAL A 8 -0.622 8.223 10.405 1.00 0.00 O ATOM 70 CB VAL A 8 -3.026 10.670 10.440 1.00 0.00 C ATOM 71 CG1 VAL A 8 -3.362 12.040 11.008 1.00 0.00 C ATOM 72 CG2 VAL A 8 -2.490 10.789 9.021 1.00 0.00 C ATOM 0 H VAL A 8 -0.675 11.465 10.788 1.00 0.00 H new ATOM 0 HA VAL A 8 -2.422 9.856 12.345 1.00 0.00 H new ATOM 0 HB VAL A 8 -3.943 10.081 10.410 1.00 0.00 H new ATOM 0 HG11 VAL A 8 -4.082 12.537 10.358 1.00 0.00 H new ATOM 0 HG12 VAL A 8 -3.790 11.926 12.004 1.00 0.00 H new ATOM 0 HG13 VAL A 8 -2.455 12.641 11.070 1.00 0.00 H new ATOM 0 HG21 VAL A 8 -3.221 11.303 8.398 1.00 0.00 H new ATOM 0 HG22 VAL A 8 -1.559 11.355 9.030 1.00 0.00 H new ATOM 0 HG23 VAL A 8 -2.305 9.794 8.617 1.00 0.00 H new ATOM 82 N ILE A 9 -2.797 7.739 10.719 1.00 0.00 N ATOM 83 CA ILE A 9 -2.683 6.382 10.200 1.00 0.00 C ATOM 84 C ILE A 9 -2.264 6.388 8.734 1.00 0.00 C ATOM 85 O ILE A 9 -3.051 6.733 7.854 1.00 0.00 O ATOM 86 CB ILE A 9 -4.009 5.611 10.340 1.00 0.00 C ATOM 87 CG1 ILE A 9 -4.421 5.525 11.811 1.00 0.00 C ATOM 88 CG2 ILE A 9 -3.879 4.220 9.738 1.00 0.00 C ATOM 89 CD1 ILE A 9 -5.284 6.681 12.266 1.00 0.00 C ATOM 0 H ILE A 9 -3.736 7.997 11.024 1.00 0.00 H new ATOM 0 HA ILE A 9 -1.918 5.881 10.793 1.00 0.00 H new ATOM 0 HB ILE A 9 -4.785 6.150 9.796 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -4.961 4.593 11.975 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -3.524 5.486 12.429 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -4.824 3.688 9.845 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -3.627 4.303 8.681 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -3.093 3.671 10.257 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -5.538 6.553 13.318 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -4.739 7.616 12.135 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -6.198 6.708 11.673 1.00 0.00 H new ATOM 101 N GLY A 10 -1.018 6.001 8.478 1.00 0.00 N ATOM 102 CA GLY A 10 -0.516 5.967 7.117 1.00 0.00 C ATOM 103 C GLY A 10 0.185 4.664 6.789 1.00 0.00 C ATOM 104 O GLY A 10 -0.261 3.909 5.924 1.00 0.00 O ATOM 0 H GLY A 10 -0.347 5.710 9.189 1.00 0.00 H new ATOM 0 HA2 GLY A 10 -1.344 6.115 6.424 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.176 6.796 6.968 1.00 0.00 H new ATOM 108 N THR A 11 1.289 4.397 7.481 1.00 0.00 N ATOM 109 CA THR A 11 2.055 3.178 7.257 1.00 0.00 C ATOM 110 C THR A 11 1.181 1.940 7.428 1.00 0.00 C ATOM 111 O THR A 11 0.285 1.914 8.271 1.00 0.00 O ATOM 112 CB THR A 11 3.253 3.083 8.221 1.00 0.00 C ATOM 113 OG1 THR A 11 2.815 3.284 9.569 1.00 0.00 O ATOM 114 CG2 THR A 11 4.315 4.113 7.867 1.00 0.00 C ATOM 0 H THR A 11 1.672 5.009 8.201 1.00 0.00 H new ATOM 0 HA THR A 11 2.424 3.220 6.232 1.00 0.00 H new ATOM 0 HB THR A 11 3.689 2.088 8.127 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.582 3.220 10.175 1.00 0.00 H new ATOM 0 HG21 THR A 11 5.151 4.027 8.561 1.00 0.00 H new ATOM 0 HG22 THR A 11 4.668 3.937 6.851 1.00 0.00 H new ATOM 0 HG23 THR A 11 3.888 5.114 7.935 1.00 0.00 H new ATOM 122 N TRP A 12 1.449 0.918 6.624 1.00 0.00 N ATOM 123 CA TRP A 12 0.686 -0.324 6.687 1.00 0.00 C ATOM 124 C TRP A 12 1.529 -1.451 7.272 1.00 0.00 C ATOM 125 O TRP A 12 2.634 -1.721 6.801 1.00 0.00 O ATOM 126 CB TRP A 12 0.188 -0.712 5.294 1.00 0.00 C ATOM 127 CG TRP A 12 1.271 -0.719 4.257 1.00 0.00 C ATOM 128 CD1 TRP A 12 1.841 0.369 3.660 1.00 0.00 C ATOM 129 CD2 TRP A 12 1.911 -1.869 3.694 1.00 0.00 C ATOM 130 NE1 TRP A 12 2.797 -0.035 2.760 1.00 0.00 N ATOM 131 CE2 TRP A 12 2.860 -1.404 2.763 1.00 0.00 C ATOM 132 CE3 TRP A 12 1.777 -3.247 3.888 1.00 0.00 C ATOM 133 CZ2 TRP A 12 3.667 -2.268 2.028 1.00 0.00 C ATOM 134 CZ3 TRP A 12 2.579 -4.103 3.158 1.00 0.00 C ATOM 135 CH2 TRP A 12 3.515 -3.612 2.238 1.00 0.00 C ATOM 0 H TRP A 12 2.188 0.924 5.921 1.00 0.00 H new ATOM 0 HA TRP A 12 -0.172 -0.162 7.339 1.00 0.00 H new ATOM 0 HB2 TRP A 12 -0.267 -1.702 5.341 1.00 0.00 H new ATOM 0 HB3 TRP A 12 -0.593 -0.016 4.988 1.00 0.00 H new ATOM 0 HD1 TRP A 12 1.579 1.396 3.865 1.00 0.00 H new ATOM 0 HE1 TRP A 12 3.367 0.583 2.183 1.00 0.00 H new ATOM 0 HE3 TRP A 12 1.060 -3.635 4.596 1.00 0.00 H new ATOM 0 HZ2 TRP A 12 4.388 -1.891 1.317 1.00 0.00 H new ATOM 0 HZ3 TRP A 12 2.483 -5.169 3.299 1.00 0.00 H new ATOM 0 HH2 TRP A 12 4.128 -4.307 1.684 1.00 0.00 H new ATOM 146 N ASP A 13 1.001 -2.107 8.299 1.00 0.00 N ATOM 147 CA ASP A 13 1.705 -3.208 8.947 1.00 0.00 C ATOM 148 C ASP A 13 1.591 -4.486 8.123 1.00 0.00 C ATOM 149 O ASP A 13 0.495 -4.891 7.733 1.00 0.00 O ATOM 150 CB ASP A 13 1.148 -3.440 10.353 1.00 0.00 C ATOM 151 CG ASP A 13 -0.346 -3.695 10.348 1.00 0.00 C ATOM 152 OD1 ASP A 13 -0.753 -4.833 10.036 1.00 0.00 O ATOM 153 OD2 ASP A 13 -1.109 -2.755 10.657 1.00 0.00 O ATOM 0 H ASP A 13 0.088 -1.896 8.701 1.00 0.00 H new ATOM 0 HA ASP A 13 2.759 -2.939 9.022 1.00 0.00 H new ATOM 0 HB2 ASP A 13 1.657 -4.290 10.807 1.00 0.00 H new ATOM 0 HB3 ASP A 13 1.363 -2.571 10.974 1.00 0.00 H new ATOM 158 N CYS A 14 2.730 -5.119 7.861 1.00 0.00 N ATOM 159 CA CYS A 14 2.759 -6.351 7.083 1.00 0.00 C ATOM 160 C CYS A 14 2.089 -7.491 7.843 1.00 0.00 C ATOM 161 O CYS A 14 1.787 -7.366 9.030 1.00 0.00 O ATOM 162 CB CYS A 14 4.202 -6.729 6.741 1.00 0.00 C ATOM 163 SG CYS A 14 4.371 -7.731 5.229 1.00 0.00 S ATOM 0 H CYS A 14 3.645 -4.798 8.177 1.00 0.00 H new ATOM 0 HA CYS A 14 2.206 -6.181 6.159 1.00 0.00 H new ATOM 0 HB2 CYS A 14 4.788 -5.817 6.627 1.00 0.00 H new ATOM 0 HB3 CYS A 14 4.630 -7.280 7.579 1.00 0.00 H new ATOM 168 N ASP A 15 1.861 -8.602 7.152 1.00 0.00 N ATOM 169 CA ASP A 15 1.228 -9.766 7.762 1.00 0.00 C ATOM 170 C ASP A 15 2.211 -10.928 7.864 1.00 0.00 C ATOM 171 O ASP A 15 2.149 -11.728 8.799 1.00 0.00 O ATOM 172 CB ASP A 15 0.002 -10.190 6.951 1.00 0.00 C ATOM 173 CG ASP A 15 -0.894 -11.145 7.714 1.00 0.00 C ATOM 174 OD1 ASP A 15 -0.378 -11.872 8.590 1.00 0.00 O ATOM 175 OD2 ASP A 15 -2.111 -11.166 7.437 1.00 0.00 O ATOM 0 H ASP A 15 2.105 -8.722 6.169 1.00 0.00 H new ATOM 0 HA ASP A 15 0.912 -9.491 8.768 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -0.569 -9.305 6.672 1.00 0.00 H new ATOM 0 HB3 ASP A 15 0.328 -10.664 6.025 1.00 0.00 H new ATOM 180 N THR A 16 3.119 -11.016 6.897 1.00 0.00 N ATOM 181 CA THR A 16 4.114 -12.080 6.877 1.00 0.00 C ATOM 182 C THR A 16 5.232 -11.807 7.877 1.00 0.00 C ATOM 183 O THR A 16 5.442 -12.577 8.815 1.00 0.00 O ATOM 184 CB THR A 16 4.726 -12.251 5.474 1.00 0.00 C ATOM 185 OG1 THR A 16 3.705 -12.602 4.533 1.00 0.00 O ATOM 186 CG2 THR A 16 5.806 -13.322 5.481 1.00 0.00 C ATOM 0 H THR A 16 3.185 -10.362 6.117 1.00 0.00 H new ATOM 0 HA THR A 16 3.598 -12.999 7.155 1.00 0.00 H new ATOM 0 HB THR A 16 5.178 -11.303 5.182 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.102 -12.707 3.643 1.00 0.00 H new ATOM 0 HG21 THR A 16 6.223 -13.425 4.479 1.00 0.00 H new ATOM 0 HG22 THR A 16 6.596 -13.037 6.176 1.00 0.00 H new ATOM 0 HG23 THR A 16 5.374 -14.273 5.793 1.00 0.00 H new ATOM 194 N CYS A 17 5.947 -10.706 7.672 1.00 0.00 N ATOM 195 CA CYS A 17 7.044 -10.330 8.555 1.00 0.00 C ATOM 196 C CYS A 17 6.560 -9.384 9.650 1.00 0.00 C ATOM 197 O CYS A 17 7.198 -9.247 10.695 1.00 0.00 O ATOM 198 CB CYS A 17 8.168 -9.669 7.755 1.00 0.00 C ATOM 199 SG CYS A 17 7.736 -8.034 7.078 1.00 0.00 S ATOM 0 H CYS A 17 5.786 -10.058 6.901 1.00 0.00 H new ATOM 0 HA CYS A 17 7.426 -11.236 9.024 1.00 0.00 H new ATOM 0 HB2 CYS A 17 9.043 -9.565 8.396 1.00 0.00 H new ATOM 0 HB3 CYS A 17 8.451 -10.327 6.934 1.00 0.00 H new ATOM 204 N LEU A 18 5.429 -8.732 9.405 1.00 0.00 N ATOM 205 CA LEU A 18 4.858 -7.798 10.369 1.00 0.00 C ATOM 206 C LEU A 18 5.764 -6.585 10.554 1.00 0.00 C ATOM 207 O LEU A 18 6.031 -6.162 11.679 1.00 0.00 O ATOM 208 CB LEU A 18 4.638 -8.494 11.714 1.00 0.00 C ATOM 209 CG LEU A 18 3.822 -9.787 11.675 1.00 0.00 C ATOM 210 CD1 LEU A 18 4.129 -10.649 12.889 1.00 0.00 C ATOM 211 CD2 LEU A 18 2.334 -9.475 11.602 1.00 0.00 C ATOM 0 H LEU A 18 4.889 -8.833 8.546 1.00 0.00 H new ATOM 0 HA LEU A 18 3.898 -7.456 9.982 1.00 0.00 H new ATOM 0 HB2 LEU A 18 5.612 -8.716 12.149 1.00 0.00 H new ATOM 0 HB3 LEU A 18 4.141 -7.794 12.386 1.00 0.00 H new ATOM 0 HG LEU A 18 4.101 -10.344 10.781 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.539 -11.564 12.844 1.00 0.00 H new ATOM 0 HD12 LEU A 18 5.190 -10.901 12.898 1.00 0.00 H new ATOM 0 HD13 LEU A 18 3.879 -10.101 13.797 1.00 0.00 H new ATOM 0 HD21 LEU A 18 1.768 -10.406 11.575 1.00 0.00 H new ATOM 0 HD22 LEU A 18 2.040 -8.897 12.478 1.00 0.00 H new ATOM 0 HD23 LEU A 18 2.127 -8.898 10.701 1.00 0.00 H new ATOM 223 N VAL A 19 6.234 -6.028 9.442 1.00 0.00 N ATOM 224 CA VAL A 19 7.107 -4.862 9.481 1.00 0.00 C ATOM 225 C VAL A 19 6.341 -3.590 9.133 1.00 0.00 C ATOM 226 O VAL A 19 5.304 -3.641 8.471 1.00 0.00 O ATOM 227 CB VAL A 19 8.293 -5.016 8.510 1.00 0.00 C ATOM 228 CG1 VAL A 19 7.839 -4.801 7.074 1.00 0.00 C ATOM 229 CG2 VAL A 19 9.409 -4.049 8.876 1.00 0.00 C ATOM 0 H VAL A 19 6.024 -6.366 8.503 1.00 0.00 H new ATOM 0 HA VAL A 19 7.488 -4.786 10.499 1.00 0.00 H new ATOM 0 HB VAL A 19 8.681 -6.031 8.595 1.00 0.00 H new ATOM 0 HG11 VAL A 19 8.690 -4.914 6.403 1.00 0.00 H new ATOM 0 HG12 VAL A 19 7.076 -5.537 6.820 1.00 0.00 H new ATOM 0 HG13 VAL A 19 7.425 -3.798 6.970 1.00 0.00 H new ATOM 0 HG21 VAL A 19 10.239 -4.171 8.180 1.00 0.00 H new ATOM 0 HG22 VAL A 19 9.037 -3.026 8.821 1.00 0.00 H new ATOM 0 HG23 VAL A 19 9.752 -4.256 9.890 1.00 0.00 H new ATOM 239 N GLN A 20 6.859 -2.452 9.582 1.00 0.00 N ATOM 240 CA GLN A 20 6.223 -1.167 9.318 1.00 0.00 C ATOM 241 C GLN A 20 6.838 -0.497 8.093 1.00 0.00 C ATOM 242 O GLN A 20 7.970 -0.018 8.139 1.00 0.00 O ATOM 243 CB GLN A 20 6.354 -0.249 10.535 1.00 0.00 C ATOM 244 CG GLN A 20 5.456 0.976 10.472 1.00 0.00 C ATOM 245 CD GLN A 20 5.645 1.899 11.659 1.00 0.00 C ATOM 246 OE1 GLN A 20 5.556 1.474 12.812 1.00 0.00 O ATOM 247 NE2 GLN A 20 5.908 3.171 11.384 1.00 0.00 N ATOM 0 H GLN A 20 7.717 -2.393 10.130 1.00 0.00 H new ATOM 0 HA GLN A 20 5.166 -1.347 9.120 1.00 0.00 H new ATOM 0 HB2 GLN A 20 6.118 -0.817 11.435 1.00 0.00 H new ATOM 0 HB3 GLN A 20 7.391 0.075 10.625 1.00 0.00 H new ATOM 0 HG2 GLN A 20 5.661 1.525 9.553 1.00 0.00 H new ATOM 0 HG3 GLN A 20 4.415 0.657 10.427 1.00 0.00 H new ATOM 0 HE21 GLN A 20 5.973 3.480 10.414 1.00 0.00 H new ATOM 0 HE22 GLN A 20 6.045 3.839 12.143 1.00 0.00 H new ATOM 256 N ASN A 21 6.084 -0.468 6.999 1.00 0.00 N ATOM 257 CA ASN A 21 6.555 0.143 5.762 1.00 0.00 C ATOM 258 C ASN A 21 5.797 1.433 5.468 1.00 0.00 C ATOM 259 O ASN A 21 4.771 1.719 6.087 1.00 0.00 O ATOM 260 CB ASN A 21 6.395 -0.833 4.594 1.00 0.00 C ATOM 261 CG ASN A 21 6.830 -2.241 4.953 1.00 0.00 C ATOM 262 OD1 ASN A 21 8.013 -2.574 4.882 1.00 0.00 O ATOM 263 ND2 ASN A 21 5.872 -3.075 5.340 1.00 0.00 N ATOM 0 H ASN A 21 5.144 -0.861 6.944 1.00 0.00 H new ATOM 0 HA ASN A 21 7.611 0.384 5.885 1.00 0.00 H new ATOM 0 HB2 ASN A 21 5.352 -0.848 4.277 1.00 0.00 H new ATOM 0 HB3 ASN A 21 6.981 -0.480 3.746 1.00 0.00 H new ATOM 0 HD21 ASN A 21 6.104 -4.035 5.593 1.00 0.00 H new ATOM 0 HD22 ASN A 21 4.904 -2.755 5.384 1.00 0.00 H new ATOM 270 N LYS A 22 6.307 2.211 4.519 1.00 0.00 N ATOM 271 CA LYS A 22 5.678 3.471 4.141 1.00 0.00 C ATOM 272 C LYS A 22 4.454 3.226 3.264 1.00 0.00 C ATOM 273 O LYS A 22 4.376 2.245 2.525 1.00 0.00 O ATOM 274 CB LYS A 22 6.679 4.362 3.401 1.00 0.00 C ATOM 275 CG LYS A 22 7.754 4.945 4.301 1.00 0.00 C ATOM 276 CD LYS A 22 8.730 3.878 4.768 1.00 0.00 C ATOM 277 CE LYS A 22 9.870 4.480 5.576 1.00 0.00 C ATOM 278 NZ LYS A 22 10.559 3.457 6.410 1.00 0.00 N ATOM 0 H LYS A 22 7.155 1.991 3.997 1.00 0.00 H new ATOM 0 HA LYS A 22 5.356 3.976 5.052 1.00 0.00 H new ATOM 0 HB2 LYS A 22 7.154 3.781 2.610 1.00 0.00 H new ATOM 0 HB3 LYS A 22 6.140 5.177 2.918 1.00 0.00 H new ATOM 0 HG2 LYS A 22 8.295 5.725 3.765 1.00 0.00 H new ATOM 0 HG3 LYS A 22 7.289 5.417 5.166 1.00 0.00 H new ATOM 0 HD2 LYS A 22 8.203 3.141 5.374 1.00 0.00 H new ATOM 0 HD3 LYS A 22 9.134 3.350 3.904 1.00 0.00 H new ATOM 0 HE2 LYS A 22 10.590 4.942 4.900 1.00 0.00 H new ATOM 0 HE3 LYS A 22 9.482 5.271 6.218 1.00 0.00 H new ATOM 0 HZ1 LYS A 22 11.329 3.907 6.945 1.00 0.00 H new ATOM 0 HZ2 LYS A 22 9.878 3.033 7.073 1.00 0.00 H new ATOM 0 HZ3 LYS A 22 10.951 2.715 5.796 1.00 0.00 H new ATOM 292 N PRO A 23 3.475 4.139 3.346 1.00 0.00 N ATOM 293 CA PRO A 23 2.238 4.045 2.565 1.00 0.00 C ATOM 294 C PRO A 23 2.471 4.285 1.078 1.00 0.00 C ATOM 295 O PRO A 23 1.581 4.063 0.258 1.00 0.00 O ATOM 296 CB PRO A 23 1.361 5.152 3.155 1.00 0.00 C ATOM 297 CG PRO A 23 2.325 6.137 3.722 1.00 0.00 C ATOM 298 CD PRO A 23 3.500 5.333 4.207 1.00 0.00 C ATOM 0 HA PRO A 23 1.793 3.052 2.625 1.00 0.00 H new ATOM 0 HB2 PRO A 23 0.732 5.608 2.391 1.00 0.00 H new ATOM 0 HB3 PRO A 23 0.695 4.762 3.925 1.00 0.00 H new ATOM 0 HG2 PRO A 23 2.632 6.861 2.968 1.00 0.00 H new ATOM 0 HG3 PRO A 23 1.873 6.700 4.539 1.00 0.00 H new ATOM 0 HD2 PRO A 23 4.435 5.884 4.103 1.00 0.00 H new ATOM 0 HD3 PRO A 23 3.400 5.071 5.260 1.00 0.00 H new ATOM 306 N GLU A 24 3.673 4.739 0.738 1.00 0.00 N ATOM 307 CA GLU A 24 4.022 5.010 -0.652 1.00 0.00 C ATOM 308 C GLU A 24 4.478 3.735 -1.356 1.00 0.00 C ATOM 309 O GLU A 24 4.117 3.487 -2.506 1.00 0.00 O ATOM 310 CB GLU A 24 5.124 6.069 -0.727 1.00 0.00 C ATOM 311 CG GLU A 24 6.409 5.662 -0.026 1.00 0.00 C ATOM 312 CD GLU A 24 7.309 6.845 0.275 1.00 0.00 C ATOM 313 OE1 GLU A 24 6.778 7.946 0.528 1.00 0.00 O ATOM 314 OE2 GLU A 24 8.545 6.668 0.256 1.00 0.00 O ATOM 0 H GLU A 24 4.421 4.927 1.405 1.00 0.00 H new ATOM 0 HA GLU A 24 3.132 5.386 -1.157 1.00 0.00 H new ATOM 0 HB2 GLU A 24 5.342 6.280 -1.774 1.00 0.00 H new ATOM 0 HB3 GLU A 24 4.757 6.995 -0.285 1.00 0.00 H new ATOM 0 HG2 GLU A 24 6.164 5.150 0.905 1.00 0.00 H new ATOM 0 HG3 GLU A 24 6.949 4.949 -0.649 1.00 0.00 H new ATOM 321 N ALA A 25 5.273 2.932 -0.658 1.00 0.00 N ATOM 322 CA ALA A 25 5.777 1.683 -1.214 1.00 0.00 C ATOM 323 C ALA A 25 4.637 0.711 -1.502 1.00 0.00 C ATOM 324 O ALA A 25 3.662 0.644 -0.753 1.00 0.00 O ATOM 325 CB ALA A 25 6.786 1.051 -0.266 1.00 0.00 C ATOM 0 H ALA A 25 5.582 3.124 0.295 1.00 0.00 H new ATOM 0 HA ALA A 25 6.274 1.909 -2.157 1.00 0.00 H new ATOM 0 HB1 ALA A 25 7.154 0.119 -0.695 1.00 0.00 H new ATOM 0 HB2 ALA A 25 7.621 1.735 -0.115 1.00 0.00 H new ATOM 0 HB3 ALA A 25 6.307 0.846 0.691 1.00 0.00 H new ATOM 331 N ILE A 26 4.768 -0.041 -2.590 1.00 0.00 N ATOM 332 CA ILE A 26 3.749 -1.010 -2.975 1.00 0.00 C ATOM 333 C ILE A 26 4.038 -2.381 -2.373 1.00 0.00 C ATOM 334 O ILE A 26 3.121 -3.134 -2.045 1.00 0.00 O ATOM 335 CB ILE A 26 3.650 -1.144 -4.506 1.00 0.00 C ATOM 336 CG1 ILE A 26 5.001 -1.559 -5.091 1.00 0.00 C ATOM 337 CG2 ILE A 26 3.177 0.164 -5.123 1.00 0.00 C ATOM 338 CD1 ILE A 26 4.899 -2.170 -6.471 1.00 0.00 C ATOM 0 H ILE A 26 5.569 0.002 -3.220 1.00 0.00 H new ATOM 0 HA ILE A 26 2.799 -0.640 -2.589 1.00 0.00 H new ATOM 0 HB ILE A 26 2.920 -1.918 -4.742 1.00 0.00 H new ATOM 0 HG12 ILE A 26 5.652 -0.686 -5.136 1.00 0.00 H new ATOM 0 HG13 ILE A 26 5.474 -2.275 -4.419 1.00 0.00 H new ATOM 0 HG21 ILE A 26 3.112 0.053 -6.205 1.00 0.00 H new ATOM 0 HG22 ILE A 26 2.195 0.420 -4.725 1.00 0.00 H new ATOM 0 HG23 ILE A 26 3.885 0.957 -4.881 1.00 0.00 H new ATOM 0 HD11 ILE A 26 5.894 -2.440 -6.824 1.00 0.00 H new ATOM 0 HD12 ILE A 26 4.274 -3.062 -6.429 1.00 0.00 H new ATOM 0 HD13 ILE A 26 4.455 -1.448 -7.157 1.00 0.00 H new ATOM 350 N LYS A 27 5.320 -2.699 -2.228 1.00 0.00 N ATOM 351 CA LYS A 27 5.733 -3.977 -1.662 1.00 0.00 C ATOM 352 C LYS A 27 6.466 -3.776 -0.340 1.00 0.00 C ATOM 353 O LYS A 27 6.676 -2.646 0.099 1.00 0.00 O ATOM 354 CB LYS A 27 6.632 -4.728 -2.647 1.00 0.00 C ATOM 355 CG LYS A 27 8.038 -4.160 -2.741 1.00 0.00 C ATOM 356 CD LYS A 27 9.021 -5.191 -3.270 1.00 0.00 C ATOM 357 CE LYS A 27 8.987 -5.266 -4.789 1.00 0.00 C ATOM 358 NZ LYS A 27 10.299 -5.688 -5.353 1.00 0.00 N ATOM 0 H LYS A 27 6.092 -2.088 -2.495 1.00 0.00 H new ATOM 0 HA LYS A 27 4.837 -4.568 -1.474 1.00 0.00 H new ATOM 0 HB2 LYS A 27 6.691 -5.774 -2.347 1.00 0.00 H new ATOM 0 HB3 LYS A 27 6.173 -4.705 -3.635 1.00 0.00 H new ATOM 0 HG2 LYS A 27 8.036 -3.288 -3.395 1.00 0.00 H new ATOM 0 HG3 LYS A 27 8.361 -3.820 -1.757 1.00 0.00 H new ATOM 0 HD2 LYS A 27 10.028 -4.938 -2.940 1.00 0.00 H new ATOM 0 HD3 LYS A 27 8.785 -6.169 -2.851 1.00 0.00 H new ATOM 0 HE2 LYS A 27 8.215 -5.969 -5.101 1.00 0.00 H new ATOM 0 HE3 LYS A 27 8.714 -4.292 -5.195 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 10.235 -5.727 -6.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 11.032 -5.004 -5.077 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 10.548 -6.629 -4.986 1.00 0.00 H new ATOM 372 N CYS A 28 6.854 -4.880 0.290 1.00 0.00 N ATOM 373 CA CYS A 28 7.565 -4.826 1.561 1.00 0.00 C ATOM 374 C CYS A 28 9.066 -4.664 1.339 1.00 0.00 C ATOM 375 O CYS A 28 9.557 -4.801 0.218 1.00 0.00 O ATOM 376 CB CYS A 28 7.293 -6.091 2.376 1.00 0.00 C ATOM 377 SG CYS A 28 7.374 -5.846 4.180 1.00 0.00 S ATOM 0 H CYS A 28 6.688 -5.824 -0.060 1.00 0.00 H new ATOM 0 HA CYS A 28 7.202 -3.960 2.115 1.00 0.00 H new ATOM 0 HB2 CYS A 28 6.306 -6.472 2.116 1.00 0.00 H new ATOM 0 HB3 CYS A 28 8.015 -6.856 2.091 1.00 0.00 H new ATOM 382 N VAL A 29 9.790 -4.372 2.415 1.00 0.00 N ATOM 383 CA VAL A 29 11.235 -4.193 2.338 1.00 0.00 C ATOM 384 C VAL A 29 11.968 -5.340 3.026 1.00 0.00 C ATOM 385 O VAL A 29 13.094 -5.677 2.663 1.00 0.00 O ATOM 386 CB VAL A 29 11.671 -2.862 2.979 1.00 0.00 C ATOM 387 CG1 VAL A 29 11.364 -2.861 4.469 1.00 0.00 C ATOM 388 CG2 VAL A 29 13.150 -2.611 2.731 1.00 0.00 C ATOM 0 H VAL A 29 9.400 -4.254 3.350 1.00 0.00 H new ATOM 0 HA VAL A 29 11.496 -4.181 1.280 1.00 0.00 H new ATOM 0 HB VAL A 29 11.106 -2.053 2.516 1.00 0.00 H new ATOM 0 HG11 VAL A 29 11.679 -1.913 4.905 1.00 0.00 H new ATOM 0 HG12 VAL A 29 10.292 -2.992 4.620 1.00 0.00 H new ATOM 0 HG13 VAL A 29 11.900 -3.678 4.952 1.00 0.00 H new ATOM 0 HG21 VAL A 29 13.441 -1.666 3.191 1.00 0.00 H new ATOM 0 HG22 VAL A 29 13.735 -3.422 3.166 1.00 0.00 H new ATOM 0 HG23 VAL A 29 13.336 -2.565 1.658 1.00 0.00 H new ATOM 398 N ALA A 30 11.321 -5.935 4.022 1.00 0.00 N ATOM 399 CA ALA A 30 11.910 -7.046 4.760 1.00 0.00 C ATOM 400 C ALA A 30 11.656 -8.372 4.051 1.00 0.00 C ATOM 401 O ALA A 30 12.592 -9.044 3.615 1.00 0.00 O ATOM 402 CB ALA A 30 11.358 -7.090 6.177 1.00 0.00 C ATOM 0 H ALA A 30 10.389 -5.667 4.337 1.00 0.00 H new ATOM 0 HA ALA A 30 12.988 -6.888 4.806 1.00 0.00 H new ATOM 0 HB1 ALA A 30 11.806 -7.924 6.716 1.00 0.00 H new ATOM 0 HB2 ALA A 30 11.595 -6.157 6.689 1.00 0.00 H new ATOM 0 HB3 ALA A 30 10.276 -7.220 6.142 1.00 0.00 H new ATOM 408 N CYS A 31 10.386 -8.744 3.939 1.00 0.00 N ATOM 409 CA CYS A 31 10.008 -9.991 3.283 1.00 0.00 C ATOM 410 C CYS A 31 9.848 -9.788 1.779 1.00 0.00 C ATOM 411 O CYS A 31 9.776 -10.751 1.018 1.00 0.00 O ATOM 412 CB CYS A 31 8.706 -10.530 3.878 1.00 0.00 C ATOM 413 SG CYS A 31 7.250 -9.485 3.551 1.00 0.00 S ATOM 0 H CYS A 31 9.600 -8.200 4.294 1.00 0.00 H new ATOM 0 HA CYS A 31 10.804 -10.717 3.451 1.00 0.00 H new ATOM 0 HB2 CYS A 31 8.522 -11.527 3.478 1.00 0.00 H new ATOM 0 HB3 CYS A 31 8.828 -10.637 4.956 1.00 0.00 H new ATOM 418 N GLU A 32 9.792 -8.527 1.361 1.00 0.00 N ATOM 419 CA GLU A 32 9.639 -8.199 -0.052 1.00 0.00 C ATOM 420 C GLU A 32 8.336 -8.767 -0.605 1.00 0.00 C ATOM 421 O GLU A 32 8.283 -9.241 -1.740 1.00 0.00 O ATOM 422 CB GLU A 32 10.825 -8.738 -0.855 1.00 0.00 C ATOM 423 CG GLU A 32 12.132 -8.018 -0.568 1.00 0.00 C ATOM 424 CD GLU A 32 11.986 -6.509 -0.594 1.00 0.00 C ATOM 425 OE1 GLU A 32 11.311 -5.994 -1.509 1.00 0.00 O ATOM 426 OE2 GLU A 32 12.546 -5.844 0.302 1.00 0.00 O ATOM 0 H GLU A 32 9.850 -7.718 1.979 1.00 0.00 H new ATOM 0 HA GLU A 32 9.610 -7.113 -0.145 1.00 0.00 H new ATOM 0 HB2 GLU A 32 10.949 -9.799 -0.637 1.00 0.00 H new ATOM 0 HB3 GLU A 32 10.600 -8.656 -1.918 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.505 -8.326 0.409 1.00 0.00 H new ATOM 0 HG3 GLU A 32 12.878 -8.320 -1.304 1.00 0.00 H new ATOM 433 N THR A 33 7.283 -8.717 0.206 1.00 0.00 N ATOM 434 CA THR A 33 5.980 -9.228 -0.200 1.00 0.00 C ATOM 435 C THR A 33 5.073 -8.101 -0.679 1.00 0.00 C ATOM 436 O THR A 33 5.018 -7.022 -0.088 1.00 0.00 O ATOM 437 CB THR A 33 5.286 -9.975 0.954 1.00 0.00 C ATOM 438 OG1 THR A 33 6.122 -11.039 1.423 1.00 0.00 O ATOM 439 CG2 THR A 33 3.946 -10.538 0.505 1.00 0.00 C ATOM 0 H THR A 33 7.308 -8.327 1.148 1.00 0.00 H new ATOM 0 HA THR A 33 6.155 -9.924 -1.021 1.00 0.00 H new ATOM 0 HB THR A 33 5.113 -9.266 1.764 1.00 0.00 H new ATOM 0 HG1 THR A 33 6.493 -10.802 2.298 1.00 0.00 H new ATOM 0 HG21 THR A 33 3.474 -11.061 1.337 1.00 0.00 H new ATOM 0 HG22 THR A 33 3.301 -9.723 0.176 1.00 0.00 H new ATOM 0 HG23 THR A 33 4.101 -11.233 -0.320 1.00 0.00 H new ATOM 447 N PRO A 34 4.343 -8.353 -1.775 1.00 0.00 N ATOM 448 CA PRO A 34 3.423 -7.371 -2.357 1.00 0.00 C ATOM 449 C PRO A 34 2.200 -7.131 -1.479 1.00 0.00 C ATOM 450 O PRO A 34 1.617 -8.070 -0.938 1.00 0.00 O ATOM 451 CB PRO A 34 3.011 -8.015 -3.684 1.00 0.00 C ATOM 452 CG PRO A 34 3.191 -9.477 -3.468 1.00 0.00 C ATOM 453 CD PRO A 34 4.359 -9.617 -2.531 1.00 0.00 C ATOM 0 HA PRO A 34 3.889 -6.392 -2.469 1.00 0.00 H new ATOM 0 HB2 PRO A 34 1.978 -7.776 -3.936 1.00 0.00 H new ATOM 0 HB3 PRO A 34 3.630 -7.657 -4.507 1.00 0.00 H new ATOM 0 HG2 PRO A 34 2.292 -9.922 -3.040 1.00 0.00 H new ATOM 0 HG3 PRO A 34 3.383 -9.990 -4.410 1.00 0.00 H new ATOM 0 HD2 PRO A 34 4.246 -10.480 -1.874 1.00 0.00 H new ATOM 0 HD3 PRO A 34 5.295 -9.749 -3.073 1.00 0.00 H new ATOM 461 N LYS A 35 1.815 -5.866 -1.342 1.00 0.00 N ATOM 462 CA LYS A 35 0.660 -5.501 -0.531 1.00 0.00 C ATOM 463 C LYS A 35 -0.569 -6.306 -0.942 1.00 0.00 C ATOM 464 O LYS A 35 -0.822 -6.537 -2.124 1.00 0.00 O ATOM 465 CB LYS A 35 0.371 -4.005 -0.663 1.00 0.00 C ATOM 466 CG LYS A 35 -0.276 -3.399 0.571 1.00 0.00 C ATOM 467 CD LYS A 35 -0.265 -1.880 0.518 1.00 0.00 C ATOM 468 CE LYS A 35 -0.976 -1.276 1.719 1.00 0.00 C ATOM 469 NZ LYS A 35 -1.328 0.154 1.494 1.00 0.00 N ATOM 0 H LYS A 35 2.287 -5.076 -1.783 1.00 0.00 H new ATOM 0 HA LYS A 35 0.891 -5.729 0.510 1.00 0.00 H new ATOM 0 HB2 LYS A 35 1.304 -3.480 -0.869 1.00 0.00 H new ATOM 0 HB3 LYS A 35 -0.281 -3.844 -1.521 1.00 0.00 H new ATOM 0 HG2 LYS A 35 -1.303 -3.754 0.656 1.00 0.00 H new ATOM 0 HG3 LYS A 35 0.252 -3.737 1.463 1.00 0.00 H new ATOM 0 HD2 LYS A 35 0.764 -1.523 0.486 1.00 0.00 H new ATOM 0 HD3 LYS A 35 -0.748 -1.543 -0.399 1.00 0.00 H new ATOM 0 HE2 LYS A 35 -1.882 -1.844 1.928 1.00 0.00 H new ATOM 0 HE3 LYS A 35 -0.338 -1.359 2.599 1.00 0.00 H new ATOM 0 HZ1 LYS A 35 -1.811 0.529 2.335 1.00 0.00 H new ATOM 0 HZ2 LYS A 35 -0.461 0.702 1.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 35 -1.958 0.231 0.670 1.00 0.00 H new ATOM 483 N PRO A 36 -1.354 -6.741 0.056 1.00 0.00 N ATOM 484 CA PRO A 36 -2.571 -7.523 -0.178 1.00 0.00 C ATOM 485 C PRO A 36 -3.679 -6.695 -0.819 1.00 0.00 C ATOM 486 O PRO A 36 -3.544 -5.484 -0.986 1.00 0.00 O ATOM 487 CB PRO A 36 -2.981 -7.969 1.228 1.00 0.00 C ATOM 488 CG PRO A 36 -2.396 -6.944 2.136 1.00 0.00 C ATOM 489 CD PRO A 36 -1.113 -6.501 1.489 1.00 0.00 C ATOM 0 HA PRO A 36 -2.399 -8.348 -0.869 1.00 0.00 H new ATOM 0 HB2 PRO A 36 -4.065 -8.014 1.328 1.00 0.00 H new ATOM 0 HB3 PRO A 36 -2.598 -8.964 1.455 1.00 0.00 H new ATOM 0 HG2 PRO A 36 -3.078 -6.104 2.266 1.00 0.00 H new ATOM 0 HG3 PRO A 36 -2.210 -7.360 3.126 1.00 0.00 H new ATOM 0 HD2 PRO A 36 -0.903 -5.451 1.691 1.00 0.00 H new ATOM 0 HD3 PRO A 36 -0.260 -7.073 1.855 1.00 0.00 H new ATOM 497 N GLY A 37 -4.775 -7.357 -1.176 1.00 0.00 N ATOM 498 CA GLY A 37 -5.891 -6.664 -1.795 1.00 0.00 C ATOM 499 C GLY A 37 -6.230 -7.219 -3.164 1.00 0.00 C ATOM 500 O GLY A 37 -6.467 -6.463 -4.107 1.00 0.00 O ATOM 0 H GLY A 37 -4.911 -8.360 -1.048 1.00 0.00 H new ATOM 0 HA2 GLY A 37 -6.765 -6.740 -1.149 1.00 0.00 H new ATOM 0 HA3 GLY A 37 -5.652 -5.604 -1.885 1.00 0.00 H new ATOM 504 N THR A 38 -6.251 -8.543 -3.277 1.00 0.00 N ATOM 505 CA THR A 38 -6.560 -9.198 -4.541 1.00 0.00 C ATOM 506 C THR A 38 -7.711 -8.500 -5.255 1.00 0.00 C ATOM 507 O THR A 38 -7.668 -8.294 -6.469 1.00 0.00 O ATOM 508 CB THR A 38 -6.924 -10.680 -4.332 1.00 0.00 C ATOM 509 OG1 THR A 38 -5.863 -11.353 -3.644 1.00 0.00 O ATOM 510 CG2 THR A 38 -7.186 -11.366 -5.664 1.00 0.00 C ATOM 0 H THR A 38 -6.057 -9.183 -2.507 1.00 0.00 H new ATOM 0 HA THR A 38 -5.663 -9.135 -5.157 1.00 0.00 H new ATOM 0 HB THR A 38 -7.833 -10.727 -3.732 1.00 0.00 H new ATOM 0 HG1 THR A 38 -6.103 -12.294 -3.514 1.00 0.00 H new ATOM 0 HG21 THR A 38 -7.441 -12.411 -5.491 1.00 0.00 H new ATOM 0 HG22 THR A 38 -8.013 -10.870 -6.172 1.00 0.00 H new ATOM 0 HG23 THR A 38 -6.292 -11.309 -6.285 1.00 0.00 H new ATOM 518 N CYS A 39 -8.739 -8.137 -4.496 1.00 0.00 N ATOM 519 CA CYS A 39 -9.903 -7.461 -5.057 1.00 0.00 C ATOM 520 C CYS A 39 -9.781 -5.949 -4.903 1.00 0.00 C ATOM 521 O CYS A 39 -8.845 -5.452 -4.277 1.00 0.00 O ATOM 522 CB CYS A 39 -11.182 -7.953 -4.377 1.00 0.00 C ATOM 523 SG CYS A 39 -11.229 -7.659 -2.593 1.00 0.00 S ATOM 0 H CYS A 39 -8.790 -8.300 -3.490 1.00 0.00 H new ATOM 0 HA CYS A 39 -9.951 -7.697 -6.120 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -12.038 -7.461 -4.838 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -11.291 -9.022 -4.561 1.00 0.00 H new ATOM 0 HG CYS A 39 -12.234 -6.885 -2.307 1.00 0.00 H new ATOM 529 N VAL A 40 -10.732 -5.221 -5.480 1.00 0.00 N ATOM 530 CA VAL A 40 -10.730 -3.765 -5.408 1.00 0.00 C ATOM 531 C VAL A 40 -10.853 -3.286 -3.966 1.00 0.00 C ATOM 532 O VAL A 40 -10.179 -2.341 -3.554 1.00 0.00 O ATOM 533 CB VAL A 40 -11.878 -3.161 -6.237 1.00 0.00 C ATOM 534 CG1 VAL A 40 -11.695 -3.477 -7.714 1.00 0.00 C ATOM 535 CG2 VAL A 40 -13.222 -3.670 -5.737 1.00 0.00 C ATOM 0 H VAL A 40 -11.514 -5.616 -6.003 1.00 0.00 H new ATOM 0 HA VAL A 40 -9.778 -3.429 -5.820 1.00 0.00 H new ATOM 0 HB VAL A 40 -11.858 -2.078 -6.117 1.00 0.00 H new ATOM 0 HG11 VAL A 40 -12.516 -3.042 -8.284 1.00 0.00 H new ATOM 0 HG12 VAL A 40 -10.750 -3.058 -8.061 1.00 0.00 H new ATOM 0 HG13 VAL A 40 -11.687 -4.558 -7.857 1.00 0.00 H new ATOM 0 HG21 VAL A 40 -14.022 -3.233 -6.335 1.00 0.00 H new ATOM 0 HG22 VAL A 40 -13.255 -4.756 -5.825 1.00 0.00 H new ATOM 0 HG23 VAL A 40 -13.353 -3.387 -4.693 1.00 0.00 H new ATOM 545 N LYS A 41 -11.716 -3.945 -3.201 1.00 0.00 N ATOM 546 CA LYS A 41 -11.928 -3.589 -1.803 1.00 0.00 C ATOM 547 C LYS A 41 -12.604 -4.729 -1.048 1.00 0.00 C ATOM 548 O LYS A 41 -13.222 -5.606 -1.652 1.00 0.00 O ATOM 549 CB LYS A 41 -12.777 -2.321 -1.701 1.00 0.00 C ATOM 550 CG LYS A 41 -12.840 -1.743 -0.298 1.00 0.00 C ATOM 551 CD LYS A 41 -13.496 -0.372 -0.288 1.00 0.00 C ATOM 552 CE LYS A 41 -12.489 0.729 -0.583 1.00 0.00 C ATOM 553 NZ LYS A 41 -13.107 2.082 -0.503 1.00 0.00 N ATOM 0 H LYS A 41 -12.281 -4.730 -3.526 1.00 0.00 H new ATOM 0 HA LYS A 41 -10.954 -3.404 -1.350 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -12.373 -1.568 -2.377 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -13.789 -2.543 -2.039 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -13.398 -2.419 0.350 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -11.832 -1.668 0.111 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -14.295 -0.344 -1.029 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -13.956 -0.195 0.684 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -11.663 0.665 0.125 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -12.069 0.580 -1.578 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -12.388 2.805 -0.710 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -13.879 2.153 -1.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -13.486 2.235 0.454 1.00 0.00 H new ATOM 567 N ARG A 42 -12.485 -4.709 0.276 1.00 0.00 N ATOM 568 CA ARG A 42 -13.086 -5.740 1.113 1.00 0.00 C ATOM 569 C ARG A 42 -14.425 -5.273 1.674 1.00 0.00 C ATOM 570 O ARG A 42 -15.369 -6.055 1.786 1.00 0.00 O ATOM 571 CB ARG A 42 -12.142 -6.111 2.258 1.00 0.00 C ATOM 572 CG ARG A 42 -12.661 -7.240 3.134 1.00 0.00 C ATOM 573 CD ARG A 42 -13.498 -6.711 4.287 1.00 0.00 C ATOM 574 NE ARG A 42 -12.675 -6.088 5.320 1.00 0.00 N ATOM 575 CZ ARG A 42 -11.882 -6.770 6.139 1.00 0.00 C ATOM 576 NH1 ARG A 42 -11.805 -8.091 6.045 1.00 0.00 N ATOM 577 NH2 ARG A 42 -11.163 -6.132 7.054 1.00 0.00 N ATOM 0 H ARG A 42 -11.978 -3.990 0.792 1.00 0.00 H new ATOM 0 HA ARG A 42 -13.259 -6.620 0.494 1.00 0.00 H new ATOM 0 HB2 ARG A 42 -11.176 -6.399 1.843 1.00 0.00 H new ATOM 0 HB3 ARG A 42 -11.972 -5.230 2.878 1.00 0.00 H new ATOM 0 HG2 ARG A 42 -13.260 -7.923 2.532 1.00 0.00 H new ATOM 0 HG3 ARG A 42 -11.821 -7.813 3.526 1.00 0.00 H new ATOM 0 HD2 ARG A 42 -14.217 -5.984 3.909 1.00 0.00 H new ATOM 0 HD3 ARG A 42 -14.071 -7.529 4.724 1.00 0.00 H new ATOM 0 HE ARG A 42 -12.711 -5.073 5.418 1.00 0.00 H new ATOM 0 HH11 ARG A 42 -12.355 -8.585 5.343 1.00 0.00 H new ATOM 0 HH12 ARG A 42 -11.195 -8.612 6.675 1.00 0.00 H new ATOM 0 HH21 ARG A 42 -11.219 -5.116 7.129 1.00 0.00 H new ATOM 0 HH22 ARG A 42 -10.555 -6.657 7.682 1.00 0.00 H new ATOM 591 N ALA A 43 -14.500 -3.994 2.026 1.00 0.00 N ATOM 592 CA ALA A 43 -15.723 -3.422 2.574 1.00 0.00 C ATOM 593 C ALA A 43 -16.742 -3.147 1.473 1.00 0.00 C ATOM 594 O ALA A 43 -17.927 -3.451 1.620 1.00 0.00 O ATOM 595 CB ALA A 43 -15.412 -2.144 3.339 1.00 0.00 C ATOM 0 H ALA A 43 -13.727 -3.334 1.941 1.00 0.00 H new ATOM 0 HA ALA A 43 -16.157 -4.147 3.262 1.00 0.00 H new ATOM 0 HB1 ALA A 43 -16.335 -1.728 3.743 1.00 0.00 H new ATOM 0 HB2 ALA A 43 -14.726 -2.367 4.157 1.00 0.00 H new ATOM 0 HB3 ALA A 43 -14.951 -1.420 2.666 1.00 0.00 H new ATOM 601 N LEU A 44 -16.275 -2.571 0.371 1.00 0.00 N ATOM 602 CA LEU A 44 -17.146 -2.255 -0.755 1.00 0.00 C ATOM 603 C LEU A 44 -18.238 -1.274 -0.340 1.00 0.00 C ATOM 604 O LEU A 44 -19.409 -1.453 -0.677 1.00 0.00 O ATOM 605 CB LEU A 44 -17.776 -3.533 -1.312 1.00 0.00 C ATOM 606 CG LEU A 44 -16.805 -4.569 -1.878 1.00 0.00 C ATOM 607 CD1 LEU A 44 -16.369 -5.541 -0.792 1.00 0.00 C ATOM 608 CD2 LEU A 44 -17.440 -5.317 -3.041 1.00 0.00 C ATOM 0 H LEU A 44 -15.298 -2.313 0.233 1.00 0.00 H new ATOM 0 HA LEU A 44 -16.540 -1.788 -1.532 1.00 0.00 H new ATOM 0 HB2 LEU A 44 -18.356 -4.004 -0.518 1.00 0.00 H new ATOM 0 HB3 LEU A 44 -18.478 -3.255 -2.098 1.00 0.00 H new ATOM 0 HG LEU A 44 -15.922 -4.047 -2.247 1.00 0.00 H new ATOM 0 HD11 LEU A 44 -15.678 -6.271 -1.213 1.00 0.00 H new ATOM 0 HD12 LEU A 44 -15.874 -4.993 0.009 1.00 0.00 H new ATOM 0 HD13 LEU A 44 -17.243 -6.056 -0.393 1.00 0.00 H new ATOM 0 HD21 LEU A 44 -16.734 -6.050 -3.431 1.00 0.00 H new ATOM 0 HD22 LEU A 44 -18.340 -5.827 -2.698 1.00 0.00 H new ATOM 0 HD23 LEU A 44 -17.701 -4.610 -3.829 1.00 0.00 H new ATOM 620 N THR A 45 -17.847 -0.236 0.392 1.00 0.00 N ATOM 621 CA THR A 45 -18.792 0.774 0.852 1.00 0.00 C ATOM 622 C THR A 45 -18.298 2.178 0.526 1.00 0.00 C ATOM 623 O THR A 45 -17.147 2.366 0.128 1.00 0.00 O ATOM 624 CB THR A 45 -19.034 0.667 2.369 1.00 0.00 C ATOM 625 OG1 THR A 45 -17.789 0.754 3.072 1.00 0.00 O ATOM 626 CG2 THR A 45 -19.727 -0.643 2.716 1.00 0.00 C ATOM 0 H THR A 45 -16.882 -0.073 0.679 1.00 0.00 H new ATOM 0 HA THR A 45 -19.730 0.591 0.328 1.00 0.00 H new ATOM 0 HB THR A 45 -19.679 1.492 2.670 1.00 0.00 H new ATOM 0 HG1 THR A 45 -17.952 0.687 4.036 1.00 0.00 H new ATOM 0 HG21 THR A 45 -19.887 -0.696 3.793 1.00 0.00 H new ATOM 0 HG22 THR A 45 -20.688 -0.693 2.203 1.00 0.00 H new ATOM 0 HG23 THR A 45 -19.103 -1.479 2.401 1.00 0.00 H new ATOM 634 N LEU A 46 -19.173 3.163 0.696 1.00 0.00 N ATOM 635 CA LEU A 46 -18.825 4.552 0.420 1.00 0.00 C ATOM 636 C LEU A 46 -18.669 5.342 1.716 1.00 0.00 C ATOM 637 O LEU A 46 -19.655 5.694 2.364 1.00 0.00 O ATOM 638 CB LEU A 46 -19.894 5.201 -0.461 1.00 0.00 C ATOM 639 CG LEU A 46 -19.707 5.044 -1.970 1.00 0.00 C ATOM 640 CD1 LEU A 46 -19.878 3.589 -2.380 1.00 0.00 C ATOM 641 CD2 LEU A 46 -20.686 5.931 -2.724 1.00 0.00 C ATOM 0 H LEU A 46 -20.129 3.025 1.024 1.00 0.00 H new ATOM 0 HA LEU A 46 -17.872 4.564 -0.108 1.00 0.00 H new ATOM 0 HB2 LEU A 46 -20.863 4.782 -0.190 1.00 0.00 H new ATOM 0 HB3 LEU A 46 -19.931 6.265 -0.229 1.00 0.00 H new ATOM 0 HG LEU A 46 -18.694 5.356 -2.226 1.00 0.00 H new ATOM 0 HD11 LEU A 46 -19.741 3.496 -3.457 1.00 0.00 H new ATOM 0 HD12 LEU A 46 -19.137 2.977 -1.866 1.00 0.00 H new ATOM 0 HD13 LEU A 46 -20.878 3.250 -2.111 1.00 0.00 H new ATOM 0 HD21 LEU A 46 -20.538 5.806 -3.797 1.00 0.00 H new ATOM 0 HD22 LEU A 46 -21.706 5.650 -2.463 1.00 0.00 H new ATOM 0 HD23 LEU A 46 -20.516 6.973 -2.453 1.00 0.00 H new ATOM 653 N THR A 47 -17.423 5.620 2.087 1.00 0.00 N ATOM 654 CA THR A 47 -17.137 6.369 3.304 1.00 0.00 C ATOM 655 C THR A 47 -17.669 7.795 3.210 1.00 0.00 C ATOM 656 O THR A 47 -17.096 8.604 2.481 1.00 0.00 O ATOM 657 CB THR A 47 -15.625 6.416 3.593 1.00 0.00 C ATOM 658 OG1 THR A 47 -15.075 5.095 3.539 1.00 0.00 O ATOM 659 CG2 THR A 47 -15.354 7.028 4.959 1.00 0.00 C ATOM 0 H THR A 47 -16.596 5.337 1.562 1.00 0.00 H new ATOM 0 HA THR A 47 -17.639 5.849 4.120 1.00 0.00 H new ATOM 0 HB THR A 47 -15.151 7.038 2.833 1.00 0.00 H new ATOM 0 HG1 THR A 47 -14.113 5.133 3.722 1.00 0.00 H new ATOM 0 HG21 THR A 47 -14.280 7.051 5.141 1.00 0.00 H new ATOM 0 HG22 THR A 47 -15.748 8.044 4.987 1.00 0.00 H new ATOM 0 HG23 THR A 47 -15.840 6.429 5.729 1.00 0.00 H new TER 667 THR A 47 HETATM 668 ZN ZN A 201 6.701 -7.905 5.083 1.00 0.00 ZN