USER MOD reduce.3.24.130724 H: found=0, std=0, add=241, rem=0, adj=8 USER MOD reduce.3.24.130724 removed 241 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 13 SER OG : rot -46:sc= 1.06 USER MOD Set 1.2: A 14 ASN : amide:sc= -2.81 K(o=-1.7,f=-10!) USER MOD Single : A 1 LYS N :NH3+ 143:sc= 0.0776 (180deg=0) USER MOD Single : A 1 LYS NZ :NH3+ -135:sc= 0 (180deg=-0.114) USER MOD Single : A 3 TYR OH : rot 40:sc= 0.161 USER MOD Single : A 4 THR OG1 : rot 180:sc= -0.681 USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -48:sc= 0.475 USER MOD Single : A 26 THR OG1 : rot 180:sc= -1.84 USER MOD ----------------------------------------------------------------- ATOM 1 N LYS A 1 12.227 -9.997 -5.441 1.00 0.00 N ATOM 2 CA LYS A 1 12.460 -9.277 -4.156 1.00 0.00 C ATOM 3 C LYS A 1 11.119 -8.978 -3.465 1.00 0.00 C ATOM 4 O LYS A 1 10.077 -9.114 -4.073 1.00 0.00 O ATOM 5 CB LYS A 1 13.163 -7.978 -4.553 1.00 0.00 C ATOM 6 CG LYS A 1 14.679 -8.186 -4.520 1.00 0.00 C ATOM 7 CD LYS A 1 15.333 -7.366 -5.634 1.00 0.00 C ATOM 8 CE LYS A 1 16.841 -7.632 -5.644 1.00 0.00 C ATOM 9 NZ LYS A 1 17.000 -8.914 -6.384 1.00 0.00 N ATOM 0 H1 LYS A 1 12.914 -9.672 -6.151 1.00 0.00 H new ATOM 0 H2 LYS A 1 12.342 -11.020 -5.292 1.00 0.00 H new ATOM 0 H3 LYS A 1 11.263 -9.802 -5.778 1.00 0.00 H new ATOM 0 HA LYS A 1 13.054 -9.863 -3.454 1.00 0.00 H new ATOM 0 HB2 LYS A 1 12.849 -7.673 -5.551 1.00 0.00 H new ATOM 0 HB3 LYS A 1 12.881 -7.176 -3.871 1.00 0.00 H new ATOM 0 HG2 LYS A 1 15.077 -7.884 -3.551 1.00 0.00 H new ATOM 0 HG3 LYS A 1 14.914 -9.243 -4.646 1.00 0.00 H new ATOM 0 HD2 LYS A 1 14.899 -7.631 -6.598 1.00 0.00 H new ATOM 0 HD3 LYS A 1 15.141 -6.304 -5.480 1.00 0.00 H new ATOM 0 HE2 LYS A 1 17.381 -6.823 -6.135 1.00 0.00 H new ATOM 0 HE3 LYS A 1 17.235 -7.709 -4.631 1.00 0.00 H new ATOM 0 HZ1 LYS A 1 17.666 -9.529 -5.874 1.00 0.00 H new ATOM 0 HZ2 LYS A 1 16.078 -9.389 -6.458 1.00 0.00 H new ATOM 0 HZ3 LYS A 1 17.368 -8.721 -7.338 1.00 0.00 H new ATOM 25 N PRO A 2 11.182 -8.579 -2.212 1.00 0.00 N ATOM 26 CA PRO A 2 9.939 -8.269 -1.462 1.00 0.00 C ATOM 27 C PRO A 2 9.331 -6.953 -1.955 1.00 0.00 C ATOM 28 O PRO A 2 10.003 -6.133 -2.552 1.00 0.00 O ATOM 29 CB PRO A 2 10.411 -8.143 -0.016 1.00 0.00 C ATOM 30 CG PRO A 2 11.857 -7.778 -0.108 1.00 0.00 C ATOM 31 CD PRO A 2 12.386 -8.380 -1.385 1.00 0.00 C ATOM 0 HA PRO A 2 9.165 -9.026 -1.586 1.00 0.00 H new ATOM 0 HB2 PRO A 2 9.845 -7.380 0.518 1.00 0.00 H new ATOM 0 HB3 PRO A 2 10.274 -9.079 0.526 1.00 0.00 H new ATOM 0 HG2 PRO A 2 11.981 -6.695 -0.112 1.00 0.00 H new ATOM 0 HG3 PRO A 2 12.406 -8.158 0.753 1.00 0.00 H new ATOM 0 HD2 PRO A 2 13.100 -7.717 -1.873 1.00 0.00 H new ATOM 0 HD3 PRO A 2 12.902 -9.322 -1.198 1.00 0.00 H new ATOM 39 N TYR A 3 8.062 -6.749 -1.708 1.00 0.00 N ATOM 40 CA TYR A 3 7.396 -5.495 -2.156 1.00 0.00 C ATOM 41 C TYR A 3 7.874 -4.319 -1.293 1.00 0.00 C ATOM 42 O TYR A 3 8.668 -4.503 -0.389 1.00 0.00 O ATOM 43 CB TYR A 3 5.901 -5.764 -1.963 1.00 0.00 C ATOM 44 CG TYR A 3 5.087 -5.143 -3.075 1.00 0.00 C ATOM 45 CD1 TYR A 3 5.474 -5.280 -4.416 1.00 0.00 C ATOM 46 CD2 TYR A 3 3.926 -4.437 -2.755 1.00 0.00 C ATOM 47 CE1 TYR A 3 4.698 -4.707 -5.430 1.00 0.00 C ATOM 48 CE2 TYR A 3 3.152 -3.865 -3.766 1.00 0.00 C ATOM 49 CZ TYR A 3 3.535 -3.999 -5.106 1.00 0.00 C ATOM 50 OH TYR A 3 2.769 -3.433 -6.103 1.00 0.00 O ATOM 0 H TYR A 3 7.457 -7.403 -1.212 1.00 0.00 H new ATOM 0 HA TYR A 3 7.623 -5.232 -3.189 1.00 0.00 H new ATOM 0 HB2 TYR A 3 5.723 -6.839 -1.935 1.00 0.00 H new ATOM 0 HB3 TYR A 3 5.577 -5.362 -1.003 1.00 0.00 H new ATOM 0 HD1 TYR A 3 6.371 -5.828 -4.666 1.00 0.00 H new ATOM 0 HD2 TYR A 3 3.626 -4.333 -1.723 1.00 0.00 H new ATOM 0 HE1 TYR A 3 4.997 -4.811 -6.463 1.00 0.00 H new ATOM 0 HE2 TYR A 3 2.256 -3.318 -3.514 1.00 0.00 H new ATOM 0 HH TYR A 3 2.723 -4.044 -6.868 1.00 0.00 H new ATOM 60 N THR A 4 7.414 -3.115 -1.559 1.00 0.00 N ATOM 61 CA THR A 4 7.873 -1.943 -0.732 1.00 0.00 C ATOM 62 C THR A 4 7.070 -0.666 -1.040 1.00 0.00 C ATOM 63 O THR A 4 6.880 0.167 -0.175 1.00 0.00 O ATOM 64 CB THR A 4 9.365 -1.718 -1.080 1.00 0.00 C ATOM 65 OG1 THR A 4 9.772 -2.566 -2.150 1.00 0.00 O ATOM 66 CG2 THR A 4 10.231 -2.003 0.150 1.00 0.00 C ATOM 0 H THR A 4 6.750 -2.893 -2.301 1.00 0.00 H new ATOM 0 HA THR A 4 7.724 -2.157 0.326 1.00 0.00 H new ATOM 0 HB THR A 4 9.491 -0.681 -1.390 1.00 0.00 H new ATOM 0 HG1 THR A 4 10.717 -2.405 -2.353 1.00 0.00 H new ATOM 0 HG21 THR A 4 11.280 -1.844 -0.099 1.00 0.00 H new ATOM 0 HG22 THR A 4 9.944 -1.332 0.960 1.00 0.00 H new ATOM 0 HG23 THR A 4 10.086 -3.036 0.466 1.00 0.00 H new ATOM 74 N ALA A 5 6.623 -0.482 -2.265 1.00 0.00 N ATOM 75 CA ALA A 5 5.860 0.768 -2.632 1.00 0.00 C ATOM 76 C ALA A 5 6.764 1.986 -2.489 1.00 0.00 C ATOM 77 O ALA A 5 7.628 2.025 -1.632 1.00 0.00 O ATOM 78 CB ALA A 5 4.688 0.903 -1.643 1.00 0.00 C ATOM 0 H ALA A 5 6.753 -1.144 -3.030 1.00 0.00 H new ATOM 0 HA ALA A 5 5.506 0.706 -3.661 1.00 0.00 H new ATOM 0 HB1 ALA A 5 4.114 1.799 -1.880 1.00 0.00 H new ATOM 0 HB2 ALA A 5 4.044 0.027 -1.721 1.00 0.00 H new ATOM 0 HB3 ALA A 5 5.076 0.979 -0.627 1.00 0.00 H new ATOM 84 N ARG A 6 6.559 2.996 -3.294 1.00 0.00 N ATOM 85 CA ARG A 6 7.386 4.221 -3.175 1.00 0.00 C ATOM 86 C ARG A 6 6.893 5.048 -1.978 1.00 0.00 C ATOM 87 O ARG A 6 6.504 6.192 -2.119 1.00 0.00 O ATOM 88 CB ARG A 6 7.182 4.971 -4.497 1.00 0.00 C ATOM 89 CG ARG A 6 5.700 5.333 -4.686 1.00 0.00 C ATOM 90 CD ARG A 6 5.572 6.804 -5.087 1.00 0.00 C ATOM 91 NE ARG A 6 5.716 6.806 -6.575 1.00 0.00 N ATOM 92 CZ ARG A 6 4.714 6.477 -7.366 1.00 0.00 C ATOM 93 NH1 ARG A 6 3.546 6.117 -6.885 1.00 0.00 N ATOM 94 NH2 ARG A 6 4.889 6.503 -8.659 1.00 0.00 N ATOM 0 H ARG A 6 5.852 3.020 -4.028 1.00 0.00 H new ATOM 0 HA ARG A 6 8.442 4.011 -3.005 1.00 0.00 H new ATOM 0 HB2 ARG A 6 7.788 5.877 -4.505 1.00 0.00 H new ATOM 0 HB3 ARG A 6 7.521 4.353 -5.329 1.00 0.00 H new ATOM 0 HG2 ARG A 6 5.256 4.698 -5.453 1.00 0.00 H new ATOM 0 HG3 ARG A 6 5.151 5.149 -3.763 1.00 0.00 H new ATOM 0 HD2 ARG A 6 4.610 7.215 -4.782 1.00 0.00 H new ATOM 0 HD3 ARG A 6 6.343 7.412 -4.614 1.00 0.00 H new ATOM 0 HE ARG A 6 6.611 7.068 -6.988 1.00 0.00 H new ATOM 0 HH11 ARG A 6 3.397 6.087 -5.876 1.00 0.00 H new ATOM 0 HH12 ARG A 6 2.788 5.867 -7.520 1.00 0.00 H new ATOM 0 HH21 ARG A 6 5.793 6.775 -9.046 1.00 0.00 H new ATOM 0 HH22 ARG A 6 4.122 6.251 -9.283 1.00 0.00 H new ATOM 108 N ILE A 7 6.893 4.461 -0.803 1.00 0.00 N ATOM 109 CA ILE A 7 6.412 5.181 0.406 1.00 0.00 C ATOM 110 C ILE A 7 7.370 4.898 1.586 1.00 0.00 C ATOM 111 O ILE A 7 8.557 4.717 1.399 1.00 0.00 O ATOM 112 CB ILE A 7 4.973 4.630 0.613 1.00 0.00 C ATOM 113 CG1 ILE A 7 4.104 5.684 1.336 1.00 0.00 C ATOM 114 CG2 ILE A 7 4.975 3.295 1.387 1.00 0.00 C ATOM 115 CD1 ILE A 7 2.695 5.132 1.581 1.00 0.00 C ATOM 0 H ILE A 7 7.210 3.506 -0.636 1.00 0.00 H new ATOM 0 HA ILE A 7 6.393 6.267 0.317 1.00 0.00 H new ATOM 0 HB ILE A 7 4.545 4.429 -0.369 1.00 0.00 H new ATOM 0 HG12 ILE A 7 4.565 5.957 2.285 1.00 0.00 H new ATOM 0 HG13 ILE A 7 4.047 6.592 0.736 1.00 0.00 H new ATOM 0 HG21 ILE A 7 3.950 2.944 1.510 1.00 0.00 H new ATOM 0 HG22 ILE A 7 5.548 2.553 0.831 1.00 0.00 H new ATOM 0 HG23 ILE A 7 5.428 3.443 2.367 1.00 0.00 H new ATOM 0 HD11 ILE A 7 2.093 5.884 2.091 1.00 0.00 H new ATOM 0 HD12 ILE A 7 2.231 4.882 0.627 1.00 0.00 H new ATOM 0 HD13 ILE A 7 2.757 4.237 2.200 1.00 0.00 H new ATOM 127 N LYS A 8 6.856 4.855 2.788 1.00 0.00 N ATOM 128 CA LYS A 8 7.686 4.577 4.005 1.00 0.00 C ATOM 129 C LYS A 8 8.684 3.432 3.785 1.00 0.00 C ATOM 130 O LYS A 8 9.712 3.364 4.434 1.00 0.00 O ATOM 131 CB LYS A 8 6.649 4.139 5.042 1.00 0.00 C ATOM 132 CG LYS A 8 7.325 3.905 6.396 1.00 0.00 C ATOM 133 CD LYS A 8 6.417 3.046 7.279 1.00 0.00 C ATOM 134 CE LYS A 8 7.082 2.832 8.640 1.00 0.00 C ATOM 135 NZ LYS A 8 6.765 1.422 9.006 1.00 0.00 N ATOM 0 H LYS A 8 5.866 5.005 2.984 1.00 0.00 H new ATOM 0 HA LYS A 8 8.281 5.445 4.289 1.00 0.00 H new ATOM 0 HB2 LYS A 8 5.876 4.902 5.140 1.00 0.00 H new ATOM 0 HB3 LYS A 8 6.155 3.225 4.711 1.00 0.00 H new ATOM 0 HG2 LYS A 8 8.286 3.410 6.254 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.527 4.859 6.883 1.00 0.00 H new ATOM 0 HD2 LYS A 8 5.450 3.533 7.407 1.00 0.00 H new ATOM 0 HD3 LYS A 8 6.229 2.085 6.799 1.00 0.00 H new ATOM 0 HE2 LYS A 8 8.159 2.993 8.583 1.00 0.00 H new ATOM 0 HE3 LYS A 8 6.695 3.529 9.383 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 7.188 1.200 9.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 5.733 1.301 9.059 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 7.152 0.781 8.285 1.00 0.00 H new ATOM 149 N GLY A 9 8.361 2.513 2.917 1.00 0.00 N ATOM 150 CA GLY A 9 9.256 1.344 2.697 1.00 0.00 C ATOM 151 C GLY A 9 8.830 0.259 3.685 1.00 0.00 C ATOM 152 O GLY A 9 9.639 -0.465 4.230 1.00 0.00 O ATOM 0 H GLY A 9 7.513 2.522 2.350 1.00 0.00 H new ATOM 0 HA2 GLY A 9 9.174 0.984 1.671 1.00 0.00 H new ATOM 0 HA3 GLY A 9 10.298 1.622 2.856 1.00 0.00 H new ATOM 156 N ARG A 10 7.543 0.162 3.920 1.00 0.00 N ATOM 157 CA ARG A 10 7.010 -0.852 4.878 1.00 0.00 C ATOM 158 C ARG A 10 7.341 -2.283 4.394 1.00 0.00 C ATOM 159 O ARG A 10 7.222 -3.227 5.150 1.00 0.00 O ATOM 160 CB ARG A 10 5.474 -0.554 4.941 1.00 0.00 C ATOM 161 CG ARG A 10 4.620 -1.835 4.878 1.00 0.00 C ATOM 162 CD ARG A 10 3.218 -1.542 5.416 1.00 0.00 C ATOM 163 NE ARG A 10 3.406 -1.303 6.880 1.00 0.00 N ATOM 164 CZ ARG A 10 3.603 -2.299 7.720 1.00 0.00 C ATOM 165 NH1 ARG A 10 3.652 -3.546 7.310 1.00 0.00 N ATOM 166 NH2 ARG A 10 3.756 -2.040 8.990 1.00 0.00 N ATOM 0 H ARG A 10 6.833 0.750 3.483 1.00 0.00 H new ATOM 0 HA ARG A 10 7.455 -0.791 5.871 1.00 0.00 H new ATOM 0 HB2 ARG A 10 5.249 -0.017 5.862 1.00 0.00 H new ATOM 0 HB3 ARG A 10 5.200 0.102 4.115 1.00 0.00 H new ATOM 0 HG2 ARG A 10 4.559 -2.194 3.851 1.00 0.00 H new ATOM 0 HG3 ARG A 10 5.088 -2.626 5.464 1.00 0.00 H new ATOM 0 HD2 ARG A 10 2.782 -0.671 4.927 1.00 0.00 H new ATOM 0 HD3 ARG A 10 2.544 -2.379 5.236 1.00 0.00 H new ATOM 0 HE ARG A 10 3.381 -0.348 7.236 1.00 0.00 H new ATOM 0 HH11 ARG A 10 3.536 -3.762 6.320 1.00 0.00 H new ATOM 0 HH12 ARG A 10 3.806 -4.298 7.982 1.00 0.00 H new ATOM 0 HH21 ARG A 10 3.722 -1.076 9.322 1.00 0.00 H new ATOM 0 HH22 ARG A 10 3.909 -2.802 9.651 1.00 0.00 H new ATOM 180 N THR A 11 7.722 -2.444 3.134 1.00 0.00 N ATOM 181 CA THR A 11 8.046 -3.798 2.531 1.00 0.00 C ATOM 182 C THR A 11 6.757 -4.491 2.050 1.00 0.00 C ATOM 183 O THR A 11 6.742 -5.161 1.040 1.00 0.00 O ATOM 184 CB THR A 11 8.851 -4.624 3.583 1.00 0.00 C ATOM 185 OG1 THR A 11 9.949 -5.249 2.938 1.00 0.00 O ATOM 186 CG2 THR A 11 7.986 -5.704 4.253 1.00 0.00 C ATOM 0 H THR A 11 7.825 -1.669 2.479 1.00 0.00 H new ATOM 0 HA THR A 11 8.671 -3.697 1.644 1.00 0.00 H new ATOM 0 HB THR A 11 9.191 -3.937 4.358 1.00 0.00 H new ATOM 0 HG1 THR A 11 10.461 -5.768 3.593 1.00 0.00 H new ATOM 0 HG21 THR A 11 8.587 -6.254 4.977 1.00 0.00 H new ATOM 0 HG22 THR A 11 7.145 -5.233 4.762 1.00 0.00 H new ATOM 0 HG23 THR A 11 7.612 -6.392 3.495 1.00 0.00 H new ATOM 194 N PHE A 12 5.677 -4.282 2.749 1.00 0.00 N ATOM 195 CA PHE A 12 4.357 -4.851 2.357 1.00 0.00 C ATOM 196 C PHE A 12 4.421 -6.363 2.153 1.00 0.00 C ATOM 197 O PHE A 12 4.997 -6.858 1.203 1.00 0.00 O ATOM 198 CB PHE A 12 4.014 -4.116 1.068 1.00 0.00 C ATOM 199 CG PHE A 12 3.893 -2.650 1.385 1.00 0.00 C ATOM 200 CD1 PHE A 12 5.042 -1.850 1.421 1.00 0.00 C ATOM 201 CD2 PHE A 12 2.648 -2.105 1.674 1.00 0.00 C ATOM 202 CE1 PHE A 12 4.937 -0.495 1.744 1.00 0.00 C ATOM 203 CE2 PHE A 12 2.540 -0.754 1.994 1.00 0.00 C ATOM 204 CZ PHE A 12 3.690 0.053 2.029 1.00 0.00 C ATOM 0 H PHE A 12 5.654 -3.723 3.602 1.00 0.00 H new ATOM 0 HA PHE A 12 3.600 -4.716 3.129 1.00 0.00 H new ATOM 0 HB2 PHE A 12 4.788 -4.281 0.318 1.00 0.00 H new ATOM 0 HB3 PHE A 12 3.080 -4.494 0.651 1.00 0.00 H new ATOM 0 HD1 PHE A 12 6.008 -2.280 1.199 1.00 0.00 H new ATOM 0 HD2 PHE A 12 1.766 -2.728 1.651 1.00 0.00 H new ATOM 0 HE1 PHE A 12 5.821 0.125 1.772 1.00 0.00 H new ATOM 0 HE2 PHE A 12 1.573 -0.327 2.215 1.00 0.00 H new ATOM 0 HZ PHE A 12 3.606 1.101 2.278 1.00 0.00 H new ATOM 214 N SER A 13 3.805 -7.099 3.042 1.00 0.00 N ATOM 215 CA SER A 13 3.794 -8.591 2.921 1.00 0.00 C ATOM 216 C SER A 13 3.260 -9.005 1.546 1.00 0.00 C ATOM 217 O SER A 13 3.569 -10.069 1.044 1.00 0.00 O ATOM 218 CB SER A 13 2.858 -9.079 4.028 1.00 0.00 C ATOM 219 OG SER A 13 1.513 -8.802 3.661 1.00 0.00 O ATOM 0 H SER A 13 3.306 -6.730 3.851 1.00 0.00 H new ATOM 0 HA SER A 13 4.792 -9.018 3.018 1.00 0.00 H new ATOM 0 HB2 SER A 13 2.991 -10.149 4.187 1.00 0.00 H new ATOM 0 HB3 SER A 13 3.100 -8.585 4.969 1.00 0.00 H new ATOM 0 HG SER A 13 1.447 -7.881 3.331 1.00 0.00 H new ATOM 225 N ASN A 14 2.466 -8.160 0.932 1.00 0.00 N ATOM 226 CA ASN A 14 1.919 -8.489 -0.414 1.00 0.00 C ATOM 227 C ASN A 14 1.319 -7.243 -1.069 1.00 0.00 C ATOM 228 O ASN A 14 0.983 -6.282 -0.405 1.00 0.00 O ATOM 229 CB ASN A 14 0.843 -9.553 -0.171 1.00 0.00 C ATOM 230 CG ASN A 14 -0.221 -9.014 0.790 1.00 0.00 C ATOM 231 OD1 ASN A 14 -0.741 -7.933 0.598 1.00 0.00 O ATOM 232 ND2 ASN A 14 -0.570 -9.729 1.825 1.00 0.00 N ATOM 0 H ASN A 14 2.176 -7.258 1.308 1.00 0.00 H new ATOM 0 HA ASN A 14 2.694 -8.852 -1.090 1.00 0.00 H new ATOM 0 HB2 ASN A 14 0.380 -9.836 -1.116 1.00 0.00 H new ATOM 0 HB3 ASN A 14 1.297 -10.453 0.244 1.00 0.00 H new ATOM 0 HD21 ASN A 14 -1.278 -9.380 2.471 1.00 0.00 H new ATOM 0 HD22 ASN A 14 -0.135 -10.637 1.988 1.00 0.00 H new ATOM 239 N GLU A 15 1.190 -7.256 -2.375 1.00 0.00 N ATOM 240 CA GLU A 15 0.618 -6.073 -3.091 1.00 0.00 C ATOM 241 C GLU A 15 -0.777 -5.754 -2.560 1.00 0.00 C ATOM 242 O GLU A 15 -1.206 -4.616 -2.557 1.00 0.00 O ATOM 243 CB GLU A 15 0.571 -6.473 -4.567 1.00 0.00 C ATOM 244 CG GLU A 15 0.029 -5.309 -5.401 1.00 0.00 C ATOM 245 CD GLU A 15 0.390 -5.521 -6.872 1.00 0.00 C ATOM 246 OE1 GLU A 15 1.532 -5.856 -7.139 1.00 0.00 O ATOM 247 OE2 GLU A 15 -0.483 -5.346 -7.707 1.00 0.00 O ATOM 0 H GLU A 15 1.457 -8.036 -2.976 1.00 0.00 H new ATOM 0 HA GLU A 15 1.217 -5.175 -2.944 1.00 0.00 H new ATOM 0 HB2 GLU A 15 1.568 -6.746 -4.911 1.00 0.00 H new ATOM 0 HB3 GLU A 15 -0.062 -7.351 -4.696 1.00 0.00 H new ATOM 0 HG2 GLU A 15 -1.053 -5.240 -5.288 1.00 0.00 H new ATOM 0 HG3 GLU A 15 0.447 -4.367 -5.045 1.00 0.00 H new ATOM 254 N LYS A 16 -1.474 -6.752 -2.094 1.00 0.00 N ATOM 255 CA LYS A 16 -2.838 -6.523 -1.535 1.00 0.00 C ATOM 256 C LYS A 16 -2.757 -5.541 -0.359 1.00 0.00 C ATOM 257 O LYS A 16 -3.718 -4.872 -0.029 1.00 0.00 O ATOM 258 CB LYS A 16 -3.320 -7.894 -1.060 1.00 0.00 C ATOM 259 CG LYS A 16 -4.841 -7.868 -0.877 1.00 0.00 C ATOM 260 CD LYS A 16 -5.519 -8.436 -2.127 1.00 0.00 C ATOM 261 CE LYS A 16 -7.024 -8.598 -1.873 1.00 0.00 C ATOM 262 NZ LYS A 16 -7.340 -9.992 -2.293 1.00 0.00 N ATOM 0 H LYS A 16 -1.157 -7.721 -2.076 1.00 0.00 H new ATOM 0 HA LYS A 16 -3.520 -6.094 -2.270 1.00 0.00 H new ATOM 0 HB2 LYS A 16 -3.044 -8.659 -1.785 1.00 0.00 H new ATOM 0 HB3 LYS A 16 -2.835 -8.156 -0.120 1.00 0.00 H new ATOM 0 HG2 LYS A 16 -5.122 -8.453 -0.001 1.00 0.00 H new ATOM 0 HG3 LYS A 16 -5.179 -6.847 -0.700 1.00 0.00 H new ATOM 0 HD2 LYS A 16 -5.353 -7.772 -2.975 1.00 0.00 H new ATOM 0 HD3 LYS A 16 -5.079 -9.399 -2.385 1.00 0.00 H new ATOM 0 HE2 LYS A 16 -7.266 -8.438 -0.822 1.00 0.00 H new ATOM 0 HE3 LYS A 16 -7.601 -7.873 -2.447 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 -8.353 -10.177 -2.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 -7.106 -10.113 -3.299 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 -6.782 -10.661 -1.725 1.00 0.00 H new ATOM 276 N GLU A 17 -1.607 -5.449 0.267 1.00 0.00 N ATOM 277 CA GLU A 17 -1.440 -4.511 1.412 1.00 0.00 C ATOM 278 C GLU A 17 -1.277 -3.087 0.898 1.00 0.00 C ATOM 279 O GLU A 17 -1.781 -2.145 1.481 1.00 0.00 O ATOM 280 CB GLU A 17 -0.149 -4.951 2.110 1.00 0.00 C ATOM 281 CG GLU A 17 -0.304 -4.782 3.623 1.00 0.00 C ATOM 282 CD GLU A 17 0.428 -5.915 4.343 1.00 0.00 C ATOM 283 OE1 GLU A 17 1.538 -6.225 3.943 1.00 0.00 O ATOM 284 OE2 GLU A 17 -0.133 -6.452 5.284 1.00 0.00 O ATOM 0 H GLU A 17 -0.775 -5.989 0.029 1.00 0.00 H new ATOM 0 HA GLU A 17 -2.301 -4.530 2.081 1.00 0.00 H new ATOM 0 HB2 GLU A 17 0.070 -5.991 1.870 1.00 0.00 H new ATOM 0 HB3 GLU A 17 0.692 -4.357 1.751 1.00 0.00 H new ATOM 0 HG2 GLU A 17 0.100 -3.819 3.935 1.00 0.00 H new ATOM 0 HG3 GLU A 17 -1.360 -4.788 3.894 1.00 0.00 H new ATOM 291 N LEU A 18 -0.554 -2.920 -0.182 1.00 0.00 N ATOM 292 CA LEU A 18 -0.337 -1.552 -0.721 1.00 0.00 C ATOM 293 C LEU A 18 -1.666 -0.923 -1.128 1.00 0.00 C ATOM 294 O LEU A 18 -1.936 0.197 -0.785 1.00 0.00 O ATOM 295 CB LEU A 18 0.588 -1.699 -1.940 1.00 0.00 C ATOM 296 CG LEU A 18 1.925 -0.957 -1.710 1.00 0.00 C ATOM 297 CD1 LEU A 18 2.736 -0.957 -3.018 1.00 0.00 C ATOM 298 CD2 LEU A 18 1.681 0.503 -1.263 1.00 0.00 C ATOM 0 H LEU A 18 -0.108 -3.672 -0.708 1.00 0.00 H new ATOM 0 HA LEU A 18 0.111 -0.901 0.030 1.00 0.00 H new ATOM 0 HB2 LEU A 18 0.781 -2.755 -2.130 1.00 0.00 H new ATOM 0 HB3 LEU A 18 0.094 -1.301 -2.826 1.00 0.00 H new ATOM 0 HG LEU A 18 2.475 -1.472 -0.923 1.00 0.00 H new ATOM 0 HD11 LEU A 18 3.680 -0.435 -2.861 1.00 0.00 H new ATOM 0 HD12 LEU A 18 2.936 -1.984 -3.322 1.00 0.00 H new ATOM 0 HD13 LEU A 18 2.167 -0.452 -3.799 1.00 0.00 H new ATOM 0 HD21 LEU A 18 2.638 1.001 -1.108 1.00 0.00 H new ATOM 0 HD22 LEU A 18 1.118 1.030 -2.033 1.00 0.00 H new ATOM 0 HD23 LEU A 18 1.115 0.509 -0.332 1.00 0.00 H new ATOM 310 N ARG A 19 -2.497 -1.630 -1.859 1.00 0.00 N ATOM 311 CA ARG A 19 -3.813 -1.048 -2.284 1.00 0.00 C ATOM 312 C ARG A 19 -4.565 -0.457 -1.079 1.00 0.00 C ATOM 313 O ARG A 19 -5.274 0.524 -1.198 1.00 0.00 O ATOM 314 CB ARG A 19 -4.585 -2.216 -2.884 1.00 0.00 C ATOM 315 CG ARG A 19 -4.141 -2.407 -4.331 1.00 0.00 C ATOM 316 CD ARG A 19 -2.923 -3.325 -4.377 1.00 0.00 C ATOM 317 NE ARG A 19 -2.826 -3.771 -5.802 1.00 0.00 N ATOM 318 CZ ARG A 19 -3.662 -4.659 -6.303 1.00 0.00 C ATOM 319 NH1 ARG A 19 -4.619 -5.190 -5.577 1.00 0.00 N ATOM 320 NH2 ARG A 19 -3.537 -5.018 -7.552 1.00 0.00 N ATOM 0 H ARG A 19 -2.322 -2.582 -2.179 1.00 0.00 H new ATOM 0 HA ARG A 19 -3.688 -0.232 -2.996 1.00 0.00 H new ATOM 0 HB2 ARG A 19 -4.402 -3.124 -2.310 1.00 0.00 H new ATOM 0 HB3 ARG A 19 -5.657 -2.022 -2.840 1.00 0.00 H new ATOM 0 HG2 ARG A 19 -4.954 -2.835 -4.918 1.00 0.00 H new ATOM 0 HG3 ARG A 19 -3.899 -1.443 -4.778 1.00 0.00 H new ATOM 0 HD2 ARG A 19 -2.021 -2.799 -4.066 1.00 0.00 H new ATOM 0 HD3 ARG A 19 -3.044 -4.175 -3.705 1.00 0.00 H new ATOM 0 HE ARG A 19 -2.097 -3.380 -6.399 1.00 0.00 H new ATOM 0 HH11 ARG A 19 -4.729 -4.917 -4.600 1.00 0.00 H new ATOM 0 HH12 ARG A 19 -5.252 -5.875 -5.990 1.00 0.00 H new ATOM 0 HH21 ARG A 19 -2.799 -4.612 -8.128 1.00 0.00 H new ATOM 0 HH22 ARG A 19 -4.177 -5.704 -7.952 1.00 0.00 H new ATOM 334 N ASP A 20 -4.386 -1.040 0.081 1.00 0.00 N ATOM 335 CA ASP A 20 -5.056 -0.509 1.307 1.00 0.00 C ATOM 336 C ASP A 20 -4.189 0.591 1.905 1.00 0.00 C ATOM 337 O ASP A 20 -4.682 1.580 2.412 1.00 0.00 O ATOM 338 CB ASP A 20 -5.158 -1.703 2.256 1.00 0.00 C ATOM 339 CG ASP A 20 -6.316 -2.603 1.821 1.00 0.00 C ATOM 340 OD1 ASP A 20 -6.223 -3.177 0.748 1.00 0.00 O ATOM 341 OD2 ASP A 20 -7.276 -2.703 2.568 1.00 0.00 O ATOM 0 H ASP A 20 -3.803 -1.863 0.231 1.00 0.00 H new ATOM 0 HA ASP A 20 -6.038 -0.081 1.107 1.00 0.00 H new ATOM 0 HB2 ASP A 20 -4.224 -2.266 2.251 1.00 0.00 H new ATOM 0 HB3 ASP A 20 -5.316 -1.357 3.277 1.00 0.00 H new ATOM 346 N PHE A 21 -2.899 0.433 1.816 1.00 0.00 N ATOM 347 CA PHE A 21 -1.978 1.479 2.339 1.00 0.00 C ATOM 348 C PHE A 21 -2.027 2.695 1.408 1.00 0.00 C ATOM 349 O PHE A 21 -1.855 3.824 1.824 1.00 0.00 O ATOM 350 CB PHE A 21 -0.591 0.835 2.311 1.00 0.00 C ATOM 351 CG PHE A 21 0.283 1.488 3.356 1.00 0.00 C ATOM 352 CD1 PHE A 21 -0.146 1.570 4.687 1.00 0.00 C ATOM 353 CD2 PHE A 21 1.520 2.020 2.988 1.00 0.00 C ATOM 354 CE1 PHE A 21 0.666 2.182 5.649 1.00 0.00 C ATOM 355 CE2 PHE A 21 2.333 2.634 3.949 1.00 0.00 C ATOM 356 CZ PHE A 21 1.906 2.715 5.279 1.00 0.00 C ATOM 0 H PHE A 21 -2.441 -0.379 1.402 1.00 0.00 H new ATOM 0 HA PHE A 21 -2.241 1.818 3.341 1.00 0.00 H new ATOM 0 HB2 PHE A 21 -0.670 -0.235 2.503 1.00 0.00 H new ATOM 0 HB3 PHE A 21 -0.144 0.949 1.323 1.00 0.00 H new ATOM 0 HD1 PHE A 21 -1.104 1.161 4.971 1.00 0.00 H new ATOM 0 HD2 PHE A 21 1.850 1.958 1.962 1.00 0.00 H new ATOM 0 HE1 PHE A 21 0.336 2.243 6.676 1.00 0.00 H new ATOM 0 HE2 PHE A 21 3.290 3.045 3.663 1.00 0.00 H new ATOM 0 HZ PHE A 21 2.533 3.189 6.020 1.00 0.00 H new ATOM 366 N LEU A 22 -2.274 2.455 0.148 1.00 0.00 N ATOM 367 CA LEU A 22 -2.356 3.560 -0.848 1.00 0.00 C ATOM 368 C LEU A 22 -3.501 4.500 -0.470 1.00 0.00 C ATOM 369 O LEU A 22 -3.443 5.690 -0.717 1.00 0.00 O ATOM 370 CB LEU A 22 -2.607 2.870 -2.199 1.00 0.00 C ATOM 371 CG LEU A 22 -1.397 3.059 -3.136 1.00 0.00 C ATOM 372 CD1 LEU A 22 -0.098 2.549 -2.473 1.00 0.00 C ATOM 373 CD2 LEU A 22 -1.653 2.268 -4.423 1.00 0.00 C ATOM 0 H LEU A 22 -2.425 1.523 -0.238 1.00 0.00 H new ATOM 0 HA LEU A 22 -1.452 4.167 -0.887 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.790 1.807 -2.042 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.502 3.283 -2.664 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.275 4.121 -3.352 1.00 0.00 H new ATOM 0 HD11 LEU A 22 0.740 2.694 -3.155 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.083 3.104 -1.553 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -0.199 1.488 -2.243 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -0.807 2.390 -5.099 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -1.777 1.212 -4.183 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -2.558 2.639 -4.904 1.00 0.00 H new ATOM 385 N GLU A 23 -4.527 3.980 0.170 1.00 0.00 N ATOM 386 CA GLU A 23 -5.655 4.858 0.609 1.00 0.00 C ATOM 387 C GLU A 23 -5.105 5.853 1.628 1.00 0.00 C ATOM 388 O GLU A 23 -5.441 7.022 1.626 1.00 0.00 O ATOM 389 CB GLU A 23 -6.678 3.927 1.256 1.00 0.00 C ATOM 390 CG GLU A 23 -7.700 3.481 0.207 1.00 0.00 C ATOM 391 CD GLU A 23 -8.744 2.577 0.863 1.00 0.00 C ATOM 392 OE1 GLU A 23 -9.741 3.099 1.332 1.00 0.00 O ATOM 393 OE2 GLU A 23 -8.530 1.376 0.884 1.00 0.00 O ATOM 0 H GLU A 23 -4.628 2.992 0.404 1.00 0.00 H new ATOM 0 HA GLU A 23 -6.111 5.417 -0.208 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -6.176 3.058 1.682 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -7.182 4.438 2.076 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -8.184 4.351 -0.237 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -7.199 2.948 -0.601 1.00 0.00 H new ATOM 400 N THR A 24 -4.218 5.388 2.471 1.00 0.00 N ATOM 401 CA THR A 24 -3.577 6.292 3.476 1.00 0.00 C ATOM 402 C THR A 24 -2.213 6.735 2.929 1.00 0.00 C ATOM 403 O THR A 24 -1.200 6.677 3.599 1.00 0.00 O ATOM 404 CB THR A 24 -3.429 5.457 4.757 1.00 0.00 C ATOM 405 OG1 THR A 24 -2.824 6.253 5.766 1.00 0.00 O ATOM 406 CG2 THR A 24 -2.558 4.223 4.495 1.00 0.00 C ATOM 0 H THR A 24 -3.908 4.417 2.507 1.00 0.00 H new ATOM 0 HA THR A 24 -4.159 7.191 3.679 1.00 0.00 H new ATOM 0 HB THR A 24 -4.416 5.128 5.081 1.00 0.00 H new ATOM 0 HG1 THR A 24 -2.033 6.700 5.399 1.00 0.00 H new ATOM 0 HG21 THR A 24 -2.464 3.643 5.413 1.00 0.00 H new ATOM 0 HG22 THR A 24 -3.021 3.608 3.723 1.00 0.00 H new ATOM 0 HG23 THR A 24 -1.569 4.539 4.162 1.00 0.00 H new ATOM 414 N PHE A 25 -2.201 7.152 1.694 1.00 0.00 N ATOM 415 CA PHE A 25 -0.941 7.588 1.020 1.00 0.00 C ATOM 416 C PHE A 25 -1.125 8.999 0.467 1.00 0.00 C ATOM 417 O PHE A 25 -0.297 9.871 0.657 1.00 0.00 O ATOM 418 CB PHE A 25 -0.792 6.561 -0.106 1.00 0.00 C ATOM 419 CG PHE A 25 0.635 6.433 -0.598 1.00 0.00 C ATOM 420 CD1 PHE A 25 1.468 7.550 -0.707 1.00 0.00 C ATOM 421 CD2 PHE A 25 1.104 5.176 -0.997 1.00 0.00 C ATOM 422 CE1 PHE A 25 2.765 7.409 -1.220 1.00 0.00 C ATOM 423 CE2 PHE A 25 2.392 5.028 -1.498 1.00 0.00 C ATOM 424 CZ PHE A 25 3.227 6.146 -1.618 1.00 0.00 C ATOM 0 H PHE A 25 -3.033 7.211 1.107 1.00 0.00 H new ATOM 0 HA PHE A 25 -0.068 7.627 1.671 1.00 0.00 H new ATOM 0 HB2 PHE A 25 -1.139 5.589 0.246 1.00 0.00 H new ATOM 0 HB3 PHE A 25 -1.435 6.846 -0.939 1.00 0.00 H new ATOM 0 HD1 PHE A 25 1.113 8.521 -0.396 1.00 0.00 H new ATOM 0 HD2 PHE A 25 0.459 4.313 -0.915 1.00 0.00 H new ATOM 0 HE1 PHE A 25 3.408 8.272 -1.309 1.00 0.00 H new ATOM 0 HE2 PHE A 25 2.748 4.052 -1.794 1.00 0.00 H new ATOM 0 HZ PHE A 25 4.225 6.036 -2.016 1.00 0.00 H new ATOM 434 N THR A 26 -2.211 9.219 -0.207 1.00 0.00 N ATOM 435 CA THR A 26 -2.489 10.567 -0.787 1.00 0.00 C ATOM 436 C THR A 26 -3.927 10.993 -0.477 1.00 0.00 C ATOM 437 O THR A 26 -4.578 11.640 -1.277 1.00 0.00 O ATOM 438 CB THR A 26 -2.291 10.402 -2.295 1.00 0.00 C ATOM 439 OG1 THR A 26 -3.016 9.264 -2.745 1.00 0.00 O ATOM 440 CG2 THR A 26 -0.804 10.218 -2.599 1.00 0.00 C ATOM 0 H THR A 26 -2.930 8.518 -0.386 1.00 0.00 H new ATOM 0 HA THR A 26 -1.835 11.335 -0.373 1.00 0.00 H new ATOM 0 HB THR A 26 -2.656 11.291 -2.810 1.00 0.00 H new ATOM 0 HG1 THR A 26 -2.892 9.158 -3.711 1.00 0.00 H new ATOM 0 HG21 THR A 26 -0.664 10.101 -3.674 1.00 0.00 H new ATOM 0 HG22 THR A 26 -0.251 11.092 -2.255 1.00 0.00 H new ATOM 0 HG23 THR A 26 -0.435 9.330 -2.086 1.00 0.00 H new ATOM 448 N GLY A 27 -4.424 10.635 0.680 1.00 0.00 N ATOM 449 CA GLY A 27 -5.819 11.016 1.054 1.00 0.00 C ATOM 450 C GLY A 27 -6.808 10.381 0.074 1.00 0.00 C ATOM 451 O GLY A 27 -7.868 10.918 -0.185 1.00 0.00 O ATOM 0 H GLY A 27 -3.922 10.094 1.383 1.00 0.00 H new ATOM 0 HA2 GLY A 27 -6.036 10.686 2.070 1.00 0.00 H new ATOM 0 HA3 GLY A 27 -5.926 12.101 1.042 1.00 0.00 H new ATOM 455 N ARG A 28 -6.466 9.240 -0.472 1.00 0.00 N ATOM 456 CA ARG A 28 -7.383 8.563 -1.439 1.00 0.00 C ATOM 457 C ARG A 28 -8.532 7.883 -0.689 1.00 0.00 C ATOM 458 O ARG A 28 -8.995 6.857 -1.159 1.00 0.00 O ATOM 459 CB ARG A 28 -6.519 7.521 -2.150 1.00 0.00 C ATOM 460 CG ARG A 28 -5.563 8.223 -3.117 1.00 0.00 C ATOM 461 CD ARG A 28 -6.199 8.288 -4.507 1.00 0.00 C ATOM 462 NE ARG A 28 -5.046 8.283 -5.459 1.00 0.00 N ATOM 463 CZ ARG A 28 -4.369 7.180 -5.715 1.00 0.00 C ATOM 464 NH1 ARG A 28 -4.674 6.038 -5.143 1.00 0.00 N ATOM 465 NH2 ARG A 28 -3.372 7.225 -6.555 1.00 0.00 N ATOM 466 OXT ARG A 28 -8.929 8.403 0.342 1.00 0.00 O ATOM 0 H ARG A 28 -5.591 8.749 -0.289 1.00 0.00 H new ATOM 0 HA ARG A 28 -7.831 9.266 -2.141 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -5.954 6.942 -1.419 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -7.151 6.818 -2.693 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -5.341 9.229 -2.760 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -4.616 7.685 -3.164 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -6.858 7.437 -4.680 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -6.803 9.188 -4.623 1.00 0.00 H new ATOM 0 HE ARG A 28 -4.777 9.152 -5.921 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -5.450 5.989 -4.483 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -4.134 5.200 -5.358 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -3.124 8.106 -7.005 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -2.841 6.379 -6.762 1.00 0.00 H new TER 480 ARG A 28