USER MOD reduce.3.24.130724 H: found=0, std=0, add=201, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 204 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 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 THR OG1 : rot 180:sc= 0 USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 24 SER OG : rot 180:sc= 0 USER MOD Single : A 29 SER OG : rot 178:sc= 0.86 USER MOD Single : A 31 SER OG : rot -48:sc= 0.532 USER MOD Single : A 33 HIS : no HE2:sc= 1.07 K(o=1.1,f=-4.5!) USER MOD Single : A 35 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 HIS : no HD1:sc= -0.375 X(o=-0.38,f=0.066) USER MOD Single : A 39 TYR OH : rot 180:sc= 0 USER MOD Single : A 40 THR OG1 : rot 49:sc= 0.207 USER MOD ----------------------------------------------------------------- ATOM 1 N CYS A 9 2.685 -8.119 -5.134 1.00 0.00 N ATOM 2 CA CYS A 9 1.848 -7.085 -4.493 1.00 0.00 C ATOM 3 C CYS A 9 2.109 -7.020 -2.997 1.00 0.00 C ATOM 4 O CYS A 9 2.913 -7.783 -2.460 1.00 0.00 O ATOM 5 CB CYS A 9 0.370 -7.346 -4.762 1.00 0.00 C ATOM 6 SG CYS A 9 -0.187 -6.820 -6.412 1.00 0.00 S ATOM 0 HA CYS A 9 2.116 -6.122 -4.927 1.00 0.00 H new ATOM 0 HB2 CYS A 9 0.173 -8.412 -4.646 1.00 0.00 H new ATOM 0 HB3 CYS A 9 -0.223 -6.828 -4.008 1.00 0.00 H new ATOM 13 N GLY A 10 1.411 -6.117 -2.329 1.00 0.00 N ATOM 14 CA GLY A 10 1.650 -5.862 -0.934 1.00 0.00 C ATOM 15 C GLY A 10 0.367 -5.554 -0.208 1.00 0.00 C ATOM 16 O GLY A 10 -0.444 -4.763 -0.689 1.00 0.00 O ATOM 0 H GLY A 10 0.671 -5.549 -2.741 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.128 -6.730 -0.480 1.00 0.00 H new ATOM 0 HA3 GLY A 10 2.341 -5.025 -0.828 1.00 0.00 H new ATOM 20 N GLY A 11 0.175 -6.193 0.929 1.00 0.00 N ATOM 21 CA GLY A 11 -1.007 -5.951 1.724 1.00 0.00 C ATOM 22 C GLY A 11 -0.841 -4.752 2.631 1.00 0.00 C ATOM 23 O GLY A 11 0.205 -4.099 2.626 1.00 0.00 O ATOM 0 H GLY A 11 0.820 -6.880 1.320 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.861 -5.793 1.066 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -1.227 -6.833 2.325 1.00 0.00 H new ATOM 27 N ALA A 12 -1.871 -4.450 3.403 1.00 0.00 N ATOM 28 CA ALA A 12 -1.797 -3.370 4.367 1.00 0.00 C ATOM 29 C ALA A 12 -0.726 -3.680 5.408 1.00 0.00 C ATOM 30 O ALA A 12 -0.797 -4.696 6.099 1.00 0.00 O ATOM 31 CB ALA A 12 -3.143 -3.162 5.036 1.00 0.00 C ATOM 0 H ALA A 12 -2.766 -4.938 3.380 1.00 0.00 H new ATOM 0 HA ALA A 12 -1.529 -2.450 3.847 1.00 0.00 H new ATOM 0 HB1 ALA A 12 -3.069 -2.348 5.757 1.00 0.00 H new ATOM 0 HB2 ALA A 12 -3.889 -2.913 4.282 1.00 0.00 H new ATOM 0 HB3 ALA A 12 -3.439 -4.076 5.551 1.00 0.00 H new ATOM 37 N GLY A 13 0.278 -2.825 5.493 1.00 0.00 N ATOM 38 CA GLY A 13 1.354 -3.037 6.434 1.00 0.00 C ATOM 39 C GLY A 13 2.631 -3.490 5.759 1.00 0.00 C ATOM 40 O GLY A 13 3.689 -3.536 6.388 1.00 0.00 O ATOM 0 H GLY A 13 0.367 -1.983 4.924 1.00 0.00 H new ATOM 0 HA2 GLY A 13 1.543 -2.113 6.980 1.00 0.00 H new ATOM 0 HA3 GLY A 13 1.050 -3.784 7.168 1.00 0.00 H new ATOM 44 N ALA A 14 2.542 -3.816 4.477 1.00 0.00 N ATOM 45 CA ALA A 14 3.705 -4.283 3.727 1.00 0.00 C ATOM 46 C ALA A 14 4.668 -3.137 3.458 1.00 0.00 C ATOM 47 O ALA A 14 4.246 -2.028 3.133 1.00 0.00 O ATOM 48 CB ALA A 14 3.271 -4.921 2.417 1.00 0.00 C ATOM 0 H ALA A 14 1.680 -3.767 3.934 1.00 0.00 H new ATOM 0 HA ALA A 14 4.219 -5.032 4.329 1.00 0.00 H new ATOM 0 HB1 ALA A 14 4.150 -5.264 1.870 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.619 -5.769 2.624 1.00 0.00 H new ATOM 0 HB3 ALA A 14 2.733 -4.188 1.816 1.00 0.00 H new ATOM 54 N LYS A 15 5.958 -3.404 3.614 1.00 0.00 N ATOM 55 CA LYS A 15 6.980 -2.401 3.348 1.00 0.00 C ATOM 56 C LYS A 15 7.078 -2.140 1.851 1.00 0.00 C ATOM 57 O LYS A 15 7.004 -3.066 1.040 1.00 0.00 O ATOM 58 CB LYS A 15 8.338 -2.840 3.903 1.00 0.00 C ATOM 59 CG LYS A 15 8.878 -4.122 3.285 1.00 0.00 C ATOM 60 CD LYS A 15 10.258 -4.450 3.825 1.00 0.00 C ATOM 61 CE LYS A 15 10.824 -5.709 3.191 1.00 0.00 C ATOM 62 NZ LYS A 15 12.208 -5.985 3.659 1.00 0.00 N1+ ATOM 0 H LYS A 15 6.321 -4.306 3.923 1.00 0.00 H new ATOM 0 HA LYS A 15 6.693 -1.478 3.851 1.00 0.00 H new ATOM 0 HB2 LYS A 15 9.060 -2.040 3.742 1.00 0.00 H new ATOM 0 HB3 LYS A 15 8.250 -2.978 4.981 1.00 0.00 H new ATOM 0 HG2 LYS A 15 8.196 -4.946 3.496 1.00 0.00 H new ATOM 0 HG3 LYS A 15 8.924 -4.016 2.201 1.00 0.00 H new ATOM 0 HD2 LYS A 15 10.931 -3.613 3.637 1.00 0.00 H new ATOM 0 HD3 LYS A 15 10.205 -4.579 4.906 1.00 0.00 H new ATOM 0 HE2 LYS A 15 10.183 -6.557 3.431 1.00 0.00 H new ATOM 0 HE3 LYS A 15 10.821 -5.603 2.106 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 12.562 -6.851 3.205 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 12.825 -5.186 3.408 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 12.207 -6.111 4.691 1.00 0.00 H new ATOM 76 N CYS A 16 7.234 -0.882 1.491 1.00 0.00 N ATOM 77 CA CYS A 16 7.236 -0.486 0.096 1.00 0.00 C ATOM 78 C CYS A 16 8.066 0.771 -0.111 1.00 0.00 C ATOM 79 O CYS A 16 8.057 1.677 0.720 1.00 0.00 O ATOM 80 CB CYS A 16 5.794 -0.242 -0.352 1.00 0.00 C ATOM 81 SG CYS A 16 4.841 0.790 0.815 1.00 0.00 S ATOM 0 H CYS A 16 7.362 -0.113 2.148 1.00 0.00 H new ATOM 0 HA CYS A 16 7.681 -1.283 -0.500 1.00 0.00 H new ATOM 0 HB2 CYS A 16 5.801 0.239 -1.330 1.00 0.00 H new ATOM 0 HB3 CYS A 16 5.291 -1.201 -0.473 1.00 0.00 H new ATOM 86 N SER A 17 8.812 0.804 -1.201 1.00 0.00 N ATOM 87 CA SER A 17 9.505 2.010 -1.612 1.00 0.00 C ATOM 88 C SER A 17 8.688 2.692 -2.696 1.00 0.00 C ATOM 89 O SER A 17 8.747 3.908 -2.877 1.00 0.00 O ATOM 90 CB SER A 17 10.909 1.675 -2.113 1.00 0.00 C ATOM 91 OG SER A 17 11.649 0.989 -1.117 1.00 0.00 O ATOM 0 H SER A 17 8.953 0.005 -1.819 1.00 0.00 H new ATOM 0 HA SER A 17 9.613 2.684 -0.763 1.00 0.00 H new ATOM 0 HB2 SER A 17 10.843 1.060 -3.011 1.00 0.00 H new ATOM 0 HB3 SER A 17 11.429 2.592 -2.392 1.00 0.00 H new ATOM 0 HG SER A 17 12.544 0.782 -1.459 1.00 0.00 H new ATOM 97 N THR A 18 7.896 1.883 -3.388 1.00 0.00 N ATOM 98 CA THR A 18 6.986 2.363 -4.410 1.00 0.00 C ATOM 99 C THR A 18 5.587 1.827 -4.145 1.00 0.00 C ATOM 100 O THR A 18 5.431 0.780 -3.520 1.00 0.00 O ATOM 101 CB THR A 18 7.433 1.920 -5.814 1.00 0.00 C ATOM 102 OG1 THR A 18 7.894 0.560 -5.780 1.00 0.00 O ATOM 103 CG2 THR A 18 8.529 2.824 -6.356 1.00 0.00 C ATOM 0 H THR A 18 7.870 0.872 -3.253 1.00 0.00 H new ATOM 0 HA THR A 18 6.988 3.452 -4.372 1.00 0.00 H new ATOM 0 HB THR A 18 6.572 1.994 -6.478 1.00 0.00 H new ATOM 0 HG1 THR A 18 8.175 0.287 -6.678 1.00 0.00 H new ATOM 0 HG21 THR A 18 8.823 2.484 -7.349 1.00 0.00 H new ATOM 0 HG22 THR A 18 8.159 3.848 -6.417 1.00 0.00 H new ATOM 0 HG23 THR A 18 9.392 2.789 -5.691 1.00 0.00 H new ATOM 111 N LYS A 19 4.572 2.539 -4.613 1.00 0.00 N ATOM 112 CA LYS A 19 3.198 2.110 -4.406 1.00 0.00 C ATOM 113 C LYS A 19 2.767 1.126 -5.487 1.00 0.00 C ATOM 114 O LYS A 19 1.764 0.431 -5.341 1.00 0.00 O ATOM 115 CB LYS A 19 2.245 3.303 -4.347 1.00 0.00 C ATOM 116 CG LYS A 19 2.184 4.133 -5.616 1.00 0.00 C ATOM 117 CD LYS A 19 1.185 5.271 -5.479 1.00 0.00 C ATOM 118 CE LYS A 19 1.164 6.146 -6.718 1.00 0.00 C ATOM 119 NZ LYS A 19 0.166 7.240 -6.608 1.00 0.00 N1+ ATOM 0 H LYS A 19 4.673 3.410 -5.135 1.00 0.00 H new ATOM 0 HA LYS A 19 3.153 1.601 -3.443 1.00 0.00 H new ATOM 0 HB2 LYS A 19 1.243 2.939 -4.120 1.00 0.00 H new ATOM 0 HB3 LYS A 19 2.544 3.949 -3.521 1.00 0.00 H new ATOM 0 HG2 LYS A 19 3.172 4.537 -5.838 1.00 0.00 H new ATOM 0 HG3 LYS A 19 1.903 3.498 -6.456 1.00 0.00 H new ATOM 0 HD2 LYS A 19 0.189 4.863 -5.304 1.00 0.00 H new ATOM 0 HD3 LYS A 19 1.439 5.877 -4.609 1.00 0.00 H new ATOM 0 HE2 LYS A 19 2.154 6.573 -6.877 1.00 0.00 H new ATOM 0 HE3 LYS A 19 0.937 5.534 -7.591 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 0.184 7.814 -7.475 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -0.783 6.833 -6.481 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 0.397 7.840 -5.791 1.00 0.00 H new ATOM 133 N SER A 20 3.537 1.068 -6.568 1.00 0.00 N ATOM 134 CA SER A 20 3.318 0.071 -7.609 1.00 0.00 C ATOM 135 C SER A 20 3.766 -1.308 -7.122 1.00 0.00 C ATOM 136 O SER A 20 3.572 -2.319 -7.801 1.00 0.00 O ATOM 137 CB SER A 20 4.080 0.461 -8.877 1.00 0.00 C ATOM 138 OG SER A 20 3.690 1.749 -9.326 1.00 0.00 O ATOM 0 H SER A 20 4.318 1.699 -6.746 1.00 0.00 H new ATOM 0 HA SER A 20 2.253 0.029 -7.839 1.00 0.00 H new ATOM 0 HB2 SER A 20 5.152 0.449 -8.680 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.892 -0.274 -9.660 1.00 0.00 H new ATOM 0 HG SER A 20 4.191 1.978 -10.136 1.00 0.00 H new ATOM 144 N ASP A 21 4.375 -1.331 -5.939 1.00 0.00 N ATOM 145 CA ASP A 21 4.806 -2.575 -5.314 1.00 0.00 C ATOM 146 C ASP A 21 3.592 -3.365 -4.850 1.00 0.00 C ATOM 147 O ASP A 21 3.519 -4.582 -5.015 1.00 0.00 O ATOM 148 CB ASP A 21 5.724 -2.277 -4.123 1.00 0.00 C ATOM 149 CG ASP A 21 6.388 -3.519 -3.561 1.00 0.00 C ATOM 150 OD1 ASP A 21 7.605 -3.693 -3.787 1.00 0.00 O ATOM 151 OD2 ASP A 21 5.709 -4.319 -2.889 1.00 0.00 O1- ATOM 0 H ASP A 21 4.581 -0.495 -5.392 1.00 0.00 H new ATOM 0 HA ASP A 21 5.359 -3.166 -6.044 1.00 0.00 H new ATOM 0 HB2 ASP A 21 6.493 -1.569 -4.432 1.00 0.00 H new ATOM 0 HB3 ASP A 21 5.144 -1.794 -3.336 1.00 0.00 H new ATOM 156 N CYS A 22 2.626 -2.655 -4.296 1.00 0.00 N ATOM 157 CA CYS A 22 1.411 -3.271 -3.798 1.00 0.00 C ATOM 158 C CYS A 22 0.327 -3.265 -4.876 1.00 0.00 C ATOM 159 O CYS A 22 0.478 -2.625 -5.917 1.00 0.00 O ATOM 160 CB CYS A 22 0.943 -2.546 -2.535 1.00 0.00 C ATOM 161 SG CYS A 22 2.142 -2.626 -1.165 1.00 0.00 S ATOM 0 H CYS A 22 2.661 -1.642 -4.179 1.00 0.00 H new ATOM 0 HA CYS A 22 1.615 -4.310 -3.541 1.00 0.00 H new ATOM 0 HB2 CYS A 22 0.748 -1.501 -2.776 1.00 0.00 H new ATOM 0 HB3 CYS A 22 -0.002 -2.979 -2.206 1.00 0.00 H new ATOM 166 N CYS A 23 -0.756 -3.994 -4.630 1.00 0.00 N ATOM 167 CA CYS A 23 -1.822 -4.141 -5.615 1.00 0.00 C ATOM 168 C CYS A 23 -2.712 -2.905 -5.648 1.00 0.00 C ATOM 169 O CYS A 23 -2.846 -2.198 -4.648 1.00 0.00 O ATOM 170 CB CYS A 23 -2.663 -5.382 -5.308 1.00 0.00 C ATOM 171 SG CYS A 23 -2.211 -6.870 -6.270 1.00 0.00 S ATOM 0 H CYS A 23 -0.919 -4.493 -3.756 1.00 0.00 H new ATOM 0 HA CYS A 23 -1.359 -4.257 -6.595 1.00 0.00 H new ATOM 0 HB2 CYS A 23 -2.573 -5.611 -4.246 1.00 0.00 H new ATOM 0 HB3 CYS A 23 -3.711 -5.149 -5.496 1.00 0.00 H new ATOM 176 N SER A 24 -3.312 -2.661 -6.809 1.00 0.00 N ATOM 177 CA SER A 24 -4.162 -1.498 -7.029 1.00 0.00 C ATOM 178 C SER A 24 -5.285 -1.437 -5.996 1.00 0.00 C ATOM 179 O SER A 24 -6.183 -2.280 -5.975 1.00 0.00 O ATOM 180 CB SER A 24 -4.742 -1.540 -8.446 1.00 0.00 C ATOM 181 OG SER A 24 -5.502 -0.377 -8.737 1.00 0.00 O ATOM 0 H SER A 24 -3.222 -3.266 -7.625 1.00 0.00 H new ATOM 0 HA SER A 24 -3.555 -0.600 -6.917 1.00 0.00 H new ATOM 0 HB2 SER A 24 -3.931 -1.635 -9.168 1.00 0.00 H new ATOM 0 HB3 SER A 24 -5.372 -2.423 -8.555 1.00 0.00 H new ATOM 0 HG SER A 24 -5.855 -0.437 -9.649 1.00 0.00 H new ATOM 187 N GLY A 25 -5.216 -0.430 -5.139 1.00 0.00 N ATOM 188 CA GLY A 25 -6.170 -0.292 -4.059 1.00 0.00 C ATOM 189 C GLY A 25 -5.458 -0.189 -2.732 1.00 0.00 C ATOM 190 O GLY A 25 -5.951 0.429 -1.786 1.00 0.00 O ATOM 0 H GLY A 25 -4.507 0.302 -5.174 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -6.783 0.595 -4.219 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -6.845 -1.148 -4.051 1.00 0.00 H new ATOM 194 N LEU A 26 -4.289 -0.800 -2.677 1.00 0.00 N ATOM 195 CA LEU A 26 -3.416 -0.707 -1.525 1.00 0.00 C ATOM 196 C LEU A 26 -2.198 0.112 -1.901 1.00 0.00 C ATOM 197 O LEU A 26 -1.368 -0.320 -2.700 1.00 0.00 O ATOM 198 CB LEU A 26 -2.993 -2.098 -1.066 1.00 0.00 C ATOM 199 CG LEU A 26 -4.138 -3.004 -0.612 1.00 0.00 C ATOM 200 CD1 LEU A 26 -3.710 -4.459 -0.651 1.00 0.00 C ATOM 201 CD2 LEU A 26 -4.591 -2.623 0.788 1.00 0.00 C ATOM 0 H LEU A 26 -3.919 -1.376 -3.433 1.00 0.00 H new ATOM 0 HA LEU A 26 -3.946 -0.225 -0.703 1.00 0.00 H new ATOM 0 HB2 LEU A 26 -2.463 -2.588 -1.883 1.00 0.00 H new ATOM 0 HB3 LEU A 26 -2.285 -1.993 -0.244 1.00 0.00 H new ATOM 0 HG LEU A 26 -4.976 -2.872 -1.296 1.00 0.00 H new ATOM 0 HD11 LEU A 26 -4.537 -5.090 -0.325 1.00 0.00 H new ATOM 0 HD12 LEU A 26 -3.428 -4.728 -1.669 1.00 0.00 H new ATOM 0 HD13 LEU A 26 -2.858 -4.606 0.013 1.00 0.00 H new ATOM 0 HD21 LEU A 26 -5.406 -3.277 1.097 1.00 0.00 H new ATOM 0 HD22 LEU A 26 -3.757 -2.730 1.482 1.00 0.00 H new ATOM 0 HD23 LEU A 26 -4.935 -1.589 0.790 1.00 0.00 H new ATOM 213 N TRP A 27 -2.096 1.297 -1.337 1.00 0.00 N ATOM 214 CA TRP A 27 -1.074 2.238 -1.758 1.00 0.00 C ATOM 215 C TRP A 27 -0.055 2.464 -0.654 1.00 0.00 C ATOM 216 O TRP A 27 -0.348 2.267 0.525 1.00 0.00 O ATOM 217 CB TRP A 27 -1.711 3.564 -2.183 1.00 0.00 C ATOM 218 CG TRP A 27 -2.687 3.422 -3.317 1.00 0.00 C ATOM 219 CD1 TRP A 27 -3.991 3.823 -3.329 1.00 0.00 C ATOM 220 CD2 TRP A 27 -2.442 2.827 -4.599 1.00 0.00 C ATOM 221 NE1 TRP A 27 -4.569 3.521 -4.536 1.00 0.00 N ATOM 222 CE2 TRP A 27 -3.640 2.909 -5.333 1.00 0.00 C ATOM 223 CE3 TRP A 27 -1.326 2.236 -5.200 1.00 0.00 C ATOM 224 CZ2 TRP A 27 -3.753 2.424 -6.632 1.00 0.00 C ATOM 225 CZ3 TRP A 27 -1.440 1.755 -6.489 1.00 0.00 C ATOM 226 CH2 TRP A 27 -2.646 1.851 -7.193 1.00 0.00 C ATOM 0 H TRP A 27 -2.704 1.632 -0.590 1.00 0.00 H new ATOM 0 HA TRP A 27 -0.553 1.813 -2.616 1.00 0.00 H new ATOM 0 HB2 TRP A 27 -2.222 4.004 -1.327 1.00 0.00 H new ATOM 0 HB3 TRP A 27 -0.924 4.259 -2.476 1.00 0.00 H new ATOM 0 HD1 TRP A 27 -4.496 4.308 -2.507 1.00 0.00 H new ATOM 0 HE1 TRP A 27 -5.535 3.720 -4.797 1.00 0.00 H new ATOM 0 HE3 TRP A 27 -0.391 2.157 -4.665 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 -4.682 2.498 -7.178 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 -0.584 1.297 -6.962 1.00 0.00 H new ATOM 0 HH2 TRP A 27 -2.703 1.465 -8.200 1.00 0.00 H new ATOM 237 N CYS A 28 1.138 2.873 -1.056 1.00 0.00 N ATOM 238 CA CYS A 28 2.255 3.049 -0.141 1.00 0.00 C ATOM 239 C CYS A 28 2.183 4.416 0.533 1.00 0.00 C ATOM 240 O CYS A 28 1.684 5.378 -0.052 1.00 0.00 O ATOM 241 CB CYS A 28 3.569 2.905 -0.914 1.00 0.00 C ATOM 242 SG CYS A 28 5.043 2.690 0.130 1.00 0.00 S ATOM 0 H CYS A 28 1.359 3.093 -2.027 1.00 0.00 H new ATOM 0 HA CYS A 28 2.207 2.285 0.635 1.00 0.00 H new ATOM 0 HB2 CYS A 28 3.488 2.050 -1.586 1.00 0.00 H new ATOM 0 HB3 CYS A 28 3.707 3.788 -1.537 1.00 0.00 H new ATOM 247 N SER A 29 2.685 4.497 1.760 1.00 0.00 N ATOM 248 CA SER A 29 2.651 5.734 2.529 1.00 0.00 C ATOM 249 C SER A 29 3.828 6.649 2.174 1.00 0.00 C ATOM 250 O SER A 29 4.419 7.288 3.050 1.00 0.00 O ATOM 251 CB SER A 29 2.667 5.402 4.023 1.00 0.00 C ATOM 252 OG SER A 29 3.767 4.563 4.346 1.00 0.00 O ATOM 0 H SER A 29 3.123 3.714 2.246 1.00 0.00 H new ATOM 0 HA SER A 29 1.735 6.270 2.281 1.00 0.00 H new ATOM 0 HB2 SER A 29 2.725 6.323 4.603 1.00 0.00 H new ATOM 0 HB3 SER A 29 1.735 4.909 4.300 1.00 0.00 H new ATOM 0 HG SER A 29 3.776 4.392 5.311 1.00 0.00 H new ATOM 258 N GLY A 30 4.153 6.722 0.889 1.00 0.00 N ATOM 259 CA GLY A 30 5.292 7.505 0.455 1.00 0.00 C ATOM 260 C GLY A 30 6.602 6.873 0.874 1.00 0.00 C ATOM 261 O GLY A 30 7.300 7.399 1.743 1.00 0.00 O ATOM 0 H GLY A 30 3.646 6.252 0.139 1.00 0.00 H new ATOM 0 HA2 GLY A 30 5.269 7.609 -0.630 1.00 0.00 H new ATOM 0 HA3 GLY A 30 5.223 8.509 0.873 1.00 0.00 H new ATOM 265 N SER A 31 6.921 5.736 0.256 1.00 0.00 N ATOM 266 CA SER A 31 8.114 4.965 0.593 1.00 0.00 C ATOM 267 C SER A 31 8.084 4.539 2.061 1.00 0.00 C ATOM 268 O SER A 31 8.967 4.891 2.847 1.00 0.00 O ATOM 269 CB SER A 31 9.382 5.769 0.286 1.00 0.00 C ATOM 270 OG SER A 31 9.407 6.183 -1.073 1.00 0.00 O ATOM 0 H SER A 31 6.360 5.325 -0.490 1.00 0.00 H new ATOM 0 HA SER A 31 8.125 4.065 -0.022 1.00 0.00 H new ATOM 0 HB2 SER A 31 9.429 6.642 0.937 1.00 0.00 H new ATOM 0 HB3 SER A 31 10.262 5.163 0.501 1.00 0.00 H new ATOM 0 HG SER A 31 9.189 5.422 -1.651 1.00 0.00 H new ATOM 276 N GLY A 32 7.059 3.783 2.423 1.00 0.00 N ATOM 277 CA GLY A 32 6.916 3.322 3.786 1.00 0.00 C ATOM 278 C GLY A 32 6.231 1.977 3.861 1.00 0.00 C ATOM 279 O GLY A 32 6.851 0.941 3.615 1.00 0.00 O ATOM 0 H GLY A 32 6.319 3.479 1.791 1.00 0.00 H new ATOM 0 HA2 GLY A 32 7.900 3.254 4.251 1.00 0.00 H new ATOM 0 HA3 GLY A 32 6.343 4.053 4.357 1.00 0.00 H new ATOM 283 N HIS A 33 4.953 1.991 4.202 1.00 0.00 N ATOM 284 CA HIS A 33 4.161 0.771 4.282 1.00 0.00 C ATOM 285 C HIS A 33 2.813 0.992 3.614 1.00 0.00 C ATOM 286 O HIS A 33 2.182 2.030 3.805 1.00 0.00 O ATOM 287 CB HIS A 33 3.947 0.343 5.741 1.00 0.00 C ATOM 288 CG HIS A 33 5.185 -0.133 6.438 1.00 0.00 C ATOM 289 ND1 HIS A 33 5.415 -1.456 6.750 1.00 0.00 N ATOM 290 CD2 HIS A 33 6.260 0.548 6.897 1.00 0.00 C ATOM 291 CE1 HIS A 33 6.575 -1.564 7.369 1.00 0.00 C ATOM 292 NE2 HIS A 33 7.107 -0.364 7.471 1.00 0.00 N ATOM 0 H HIS A 33 4.437 2.841 4.430 1.00 0.00 H new ATOM 0 HA HIS A 33 4.704 -0.022 3.768 1.00 0.00 H new ATOM 0 HB2 HIS A 33 3.534 1.185 6.296 1.00 0.00 H new ATOM 0 HB3 HIS A 33 3.202 -0.452 5.767 1.00 0.00 H new ATOM 0 HD1 HIS A 33 4.787 -2.230 6.536 1.00 0.00 H new ATOM 0 HD2 HIS A 33 6.421 1.613 6.825 1.00 0.00 H new ATOM 0 HE1 HIS A 33 7.014 -2.482 7.731 1.00 0.00 H new ATOM 301 N CYS A 34 2.386 0.026 2.817 1.00 0.00 N ATOM 302 CA CYS A 34 1.091 0.099 2.161 1.00 0.00 C ATOM 303 C CYS A 34 -0.026 0.011 3.186 1.00 0.00 C ATOM 304 O CYS A 34 0.162 -0.531 4.270 1.00 0.00 O ATOM 305 CB CYS A 34 0.955 -1.010 1.120 1.00 0.00 C ATOM 306 SG CYS A 34 2.048 -0.786 -0.322 1.00 0.00 S ATOM 0 H CYS A 34 2.918 -0.819 2.609 1.00 0.00 H new ATOM 0 HA CYS A 34 1.015 1.059 1.650 1.00 0.00 H new ATOM 0 HB2 CYS A 34 1.177 -1.968 1.590 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -0.079 -1.054 0.779 1.00 0.00 H new ATOM 311 N TYR A 35 -1.179 0.558 2.852 1.00 0.00 N ATOM 312 CA TYR A 35 -2.299 0.589 3.773 1.00 0.00 C ATOM 313 C TYR A 35 -3.609 0.456 3.015 1.00 0.00 C ATOM 314 O TYR A 35 -3.634 0.537 1.780 1.00 0.00 O ATOM 315 CB TYR A 35 -2.278 1.889 4.588 1.00 0.00 C ATOM 316 CG TYR A 35 -2.277 3.146 3.745 1.00 0.00 C ATOM 317 CD1 TYR A 35 -1.089 3.686 3.265 1.00 0.00 C ATOM 318 CD2 TYR A 35 -3.465 3.789 3.424 1.00 0.00 C ATOM 319 CE1 TYR A 35 -1.088 4.828 2.489 1.00 0.00 C ATOM 320 CE2 TYR A 35 -3.470 4.932 2.651 1.00 0.00 C ATOM 321 CZ TYR A 35 -2.280 5.445 2.185 1.00 0.00 C ATOM 322 OH TYR A 35 -2.284 6.578 1.406 1.00 0.00 O ATOM 0 H TYR A 35 -1.365 0.988 1.946 1.00 0.00 H new ATOM 0 HA TYR A 35 -2.212 -0.253 4.460 1.00 0.00 H new ATOM 0 HB2 TYR A 35 -3.146 1.907 5.247 1.00 0.00 H new ATOM 0 HB3 TYR A 35 -1.394 1.891 5.226 1.00 0.00 H new ATOM 0 HD1 TYR A 35 -0.152 3.204 3.503 1.00 0.00 H new ATOM 0 HD2 TYR A 35 -4.400 3.388 3.785 1.00 0.00 H new ATOM 0 HE1 TYR A 35 -0.157 5.235 2.123 1.00 0.00 H new ATOM 0 HE2 TYR A 35 -4.403 5.422 2.413 1.00 0.00 H new ATOM 0 HH TYR A 35 -3.206 6.888 1.284 1.00 0.00 H new ATOM 332 N HIS A 36 -4.689 0.244 3.759 1.00 0.00 N ATOM 333 CA HIS A 36 -6.016 0.095 3.176 1.00 0.00 C ATOM 334 C HIS A 36 -6.524 1.437 2.656 1.00 0.00 C ATOM 335 O HIS A 36 -7.306 2.112 3.325 1.00 0.00 O ATOM 336 CB HIS A 36 -7.014 -0.448 4.209 1.00 0.00 C ATOM 337 CG HIS A 36 -6.773 -1.866 4.639 1.00 0.00 C ATOM 338 ND1 HIS A 36 -6.571 -2.226 5.953 1.00 0.00 N ATOM 339 CD2 HIS A 36 -6.742 -3.018 3.930 1.00 0.00 C ATOM 340 CE1 HIS A 36 -6.427 -3.534 6.033 1.00 0.00 C ATOM 341 NE2 HIS A 36 -6.526 -4.039 4.820 1.00 0.00 N ATOM 0 H HIS A 36 -4.669 0.171 4.776 1.00 0.00 H new ATOM 0 HA HIS A 36 -5.935 -0.613 2.351 1.00 0.00 H new ATOM 0 HB2 HIS A 36 -6.986 0.193 5.090 1.00 0.00 H new ATOM 0 HB3 HIS A 36 -8.019 -0.376 3.794 1.00 0.00 H new ATOM 0 HD2 HIS A 36 -6.865 -3.115 2.861 1.00 0.00 H new ATOM 0 HE1 HIS A 36 -6.257 -4.096 6.939 1.00 0.00 H new ATOM 0 HE2 HIS A 36 -6.454 -5.028 4.582 1.00 0.00 H new ATOM 350 N ARG A 37 -6.069 1.830 1.475 1.00 0.00 N ATOM 351 CA ARG A 37 -6.454 3.117 0.909 1.00 0.00 C ATOM 352 C ARG A 37 -7.810 2.997 0.226 1.00 0.00 C ATOM 353 O ARG A 37 -8.771 3.655 0.615 1.00 0.00 O ATOM 354 CB ARG A 37 -5.387 3.593 -0.084 1.00 0.00 C ATOM 355 CG ARG A 37 -5.388 5.096 -0.358 1.00 0.00 C ATOM 356 CD ARG A 37 -6.580 5.545 -1.190 1.00 0.00 C ATOM 357 NE ARG A 37 -6.387 6.888 -1.739 1.00 0.00 N ATOM 358 CZ ARG A 37 -7.377 7.694 -2.120 1.00 0.00 C ATOM 359 NH1 ARG A 37 -8.644 7.337 -1.941 1.00 0.00 N1+ ATOM 360 NH2 ARG A 37 -7.095 8.865 -2.673 1.00 0.00 N ATOM 0 H ARG A 37 -5.437 1.281 0.892 1.00 0.00 H new ATOM 0 HA ARG A 37 -6.533 3.853 1.709 1.00 0.00 H new ATOM 0 HB2 ARG A 37 -4.406 3.308 0.295 1.00 0.00 H new ATOM 0 HB3 ARG A 37 -5.529 3.066 -1.028 1.00 0.00 H new ATOM 0 HG2 ARG A 37 -5.390 5.633 0.590 1.00 0.00 H new ATOM 0 HG3 ARG A 37 -4.468 5.367 -0.875 1.00 0.00 H new ATOM 0 HD2 ARG A 37 -6.740 4.839 -2.005 1.00 0.00 H new ATOM 0 HD3 ARG A 37 -7.479 5.530 -0.574 1.00 0.00 H new ATOM 0 HE ARG A 37 -5.431 7.230 -1.836 1.00 0.00 H new ATOM 0 HH11 ARG A 37 -8.865 6.440 -1.509 1.00 0.00 H new ATOM 0 HH12 ARG A 37 -9.396 7.960 -2.236 1.00 0.00 H new ATOM 0 HH21 ARG A 37 -6.123 9.146 -2.805 1.00 0.00 H new ATOM 0 HH22 ARG A 37 -7.850 9.485 -2.966 1.00 0.00 H new ATOM 374 N ARG A 38 -7.883 2.147 -0.786 1.00 0.00 N ATOM 375 CA ARG A 38 -9.137 1.906 -1.487 1.00 0.00 C ATOM 376 C ARG A 38 -9.663 0.514 -1.162 1.00 0.00 C ATOM 377 O ARG A 38 -10.869 0.306 -1.021 1.00 0.00 O ATOM 378 CB ARG A 38 -8.954 2.062 -2.997 1.00 0.00 C ATOM 379 CG ARG A 38 -10.256 1.998 -3.778 1.00 0.00 C ATOM 380 CD ARG A 38 -10.024 2.217 -5.263 1.00 0.00 C ATOM 381 NE ARG A 38 -11.276 2.240 -6.014 1.00 0.00 N ATOM 382 CZ ARG A 38 -11.375 2.612 -7.286 1.00 0.00 C ATOM 383 NH1 ARG A 38 -10.293 2.978 -7.961 1.00 0.00 N1+ ATOM 384 NH2 ARG A 38 -12.557 2.615 -7.885 1.00 0.00 N ATOM 0 H ARG A 38 -7.090 1.612 -1.141 1.00 0.00 H new ATOM 0 HA ARG A 38 -9.864 2.646 -1.152 1.00 0.00 H new ATOM 0 HB2 ARG A 38 -8.466 3.015 -3.199 1.00 0.00 H new ATOM 0 HB3 ARG A 38 -8.286 1.279 -3.356 1.00 0.00 H new ATOM 0 HG2 ARG A 38 -10.728 1.028 -3.621 1.00 0.00 H new ATOM 0 HG3 ARG A 38 -10.946 2.753 -3.401 1.00 0.00 H new ATOM 0 HD2 ARG A 38 -9.494 3.158 -5.412 1.00 0.00 H new ATOM 0 HD3 ARG A 38 -9.383 1.425 -5.651 1.00 0.00 H new ATOM 0 HE ARG A 38 -12.128 1.953 -5.532 1.00 0.00 H new ATOM 0 HH11 ARG A 38 -9.381 2.974 -7.504 1.00 0.00 H new ATOM 0 HH12 ARG A 38 -10.373 3.263 -8.937 1.00 0.00 H new ATOM 0 HH21 ARG A 38 -13.391 2.332 -7.370 1.00 0.00 H new ATOM 0 HH22 ARG A 38 -12.633 2.900 -8.861 1.00 0.00 H new ATOM 398 N TYR A 39 -8.754 -0.443 -1.049 1.00 0.00 N ATOM 399 CA TYR A 39 -9.127 -1.789 -0.652 1.00 0.00 C ATOM 400 C TYR A 39 -9.098 -1.893 0.862 1.00 0.00 C ATOM 401 O TYR A 39 -8.031 -1.860 1.475 1.00 0.00 O ATOM 402 CB TYR A 39 -8.191 -2.827 -1.278 1.00 0.00 C ATOM 403 CG TYR A 39 -8.542 -4.255 -0.910 1.00 0.00 C ATOM 404 CD1 TYR A 39 -9.684 -4.861 -1.419 1.00 0.00 C ATOM 405 CD2 TYR A 39 -7.736 -4.992 -0.051 1.00 0.00 C ATOM 406 CE1 TYR A 39 -10.013 -6.160 -1.082 1.00 0.00 C ATOM 407 CE2 TYR A 39 -8.058 -6.293 0.289 1.00 0.00 C ATOM 408 CZ TYR A 39 -9.197 -6.872 -0.230 1.00 0.00 C ATOM 409 OH TYR A 39 -9.525 -8.167 0.113 1.00 0.00 O ATOM 0 H TYR A 39 -7.758 -0.312 -1.226 1.00 0.00 H new ATOM 0 HA TYR A 39 -10.136 -1.994 -1.010 1.00 0.00 H new ATOM 0 HB2 TYR A 39 -8.218 -2.722 -2.363 1.00 0.00 H new ATOM 0 HB3 TYR A 39 -7.168 -2.620 -0.963 1.00 0.00 H new ATOM 0 HD1 TYR A 39 -10.325 -4.308 -2.089 1.00 0.00 H new ATOM 0 HD2 TYR A 39 -6.844 -4.541 0.358 1.00 0.00 H new ATOM 0 HE1 TYR A 39 -10.906 -6.615 -1.485 1.00 0.00 H new ATOM 0 HE2 TYR A 39 -7.421 -6.853 0.958 1.00 0.00 H new ATOM 0 HH TYR A 39 -8.845 -8.527 0.720 1.00 0.00 H new ATOM 419 N THR A 40 -10.271 -1.988 1.458 1.00 0.00 N ATOM 420 CA THR A 40 -10.388 -2.046 2.900 1.00 0.00 C ATOM 421 C THR A 40 -10.763 -3.451 3.357 1.00 0.00 C ATOM 422 O THR A 40 -11.963 -3.795 3.318 1.00 0.00 O ATOM 423 CB THR A 40 -11.423 -1.023 3.407 1.00 0.00 C ATOM 424 OG1 THR A 40 -12.615 -1.091 2.608 1.00 0.00 O ATOM 425 CG2 THR A 40 -10.856 0.387 3.355 1.00 0.00 C ATOM 426 OXT THR A 40 -9.852 -4.214 3.736 1.00 0.00 O ATOM 0 H THR A 40 -11.161 -2.027 0.961 1.00 0.00 H new ATOM 0 HA THR A 40 -9.417 -1.793 3.326 1.00 0.00 H new ATOM 0 HB THR A 40 -11.665 -1.266 4.442 1.00 0.00 H new ATOM 0 HG1 THR A 40 -12.901 -2.025 2.525 1.00 0.00 H new ATOM 0 HG21 THR A 40 -11.603 1.093 3.717 1.00 0.00 H new ATOM 0 HG22 THR A 40 -9.967 0.445 3.983 1.00 0.00 H new ATOM 0 HG23 THR A 40 -10.591 0.635 2.327 1.00 0.00 H new TER 434 THR A 40