USER MOD reduce.3.24.130724 H: found=0, std=0, add=186, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 187 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 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 8 SER OG : rot -110:sc= -1.14 USER MOD Single : A 12 THR OG1 : rot 180:sc= 0.132 USER MOD Single : A 13 ASN : amide:sc= 0 K(o=0,f=-0.73) USER MOD Single : A 20 TYR OH : rot 73:sc= 1.24 USER MOD Single : A 27 LYS NZ :NH3+ -175:sc= -0.376 (180deg=-0.494) USER MOD ----------------------------------------------------------------- ATOM 15 N ASP A 2 1.625 -7.422 9.178 1.00 1.00 N ATOM 16 CA ASP A 2 0.583 -7.428 8.162 1.00 1.00 C ATOM 17 C ASP A 2 0.820 -6.324 7.136 1.00 1.00 C ATOM 18 O ASP A 2 0.750 -6.565 5.931 1.00 1.00 O ATOM 19 CB ASP A 2 -0.789 -7.255 8.819 1.00 1.00 C ATOM 20 CG ASP A 2 -1.915 -7.151 7.808 1.00 1.00 C ATOM 21 OD1 ASP A 2 -1.771 -7.710 6.700 1.00 1.00 O ATOM 22 OD2 ASP A 2 -2.939 -6.509 8.123 1.00 1.00 O ATOM 0 HA ASP A 2 0.611 -8.386 7.644 1.00 1.00 H new ATOM 0 HB2 ASP A 2 -0.979 -8.099 9.482 1.00 1.00 H new ATOM 0 HB3 ASP A 2 -0.780 -6.359 9.439 1.00 1.00 H new ATOM 27 N CYS A 3 1.101 -5.116 7.631 1.00 1.00 N ATOM 28 CA CYS A 3 1.356 -3.943 6.786 1.00 1.00 C ATOM 29 C CYS A 3 0.359 -3.812 5.639 1.00 1.00 C ATOM 30 O CYS A 3 -0.391 -4.737 5.332 1.00 1.00 O ATOM 31 CB CYS A 3 2.779 -3.946 6.237 1.00 1.00 C ATOM 32 SG CYS A 3 3.377 -5.558 5.628 1.00 1.00 S ATOM 0 H CYS A 3 1.159 -4.922 8.631 1.00 1.00 H new ATOM 0 HA CYS A 3 1.228 -3.077 7.435 1.00 1.00 H new ATOM 0 HB2 CYS A 3 2.838 -3.224 5.423 1.00 1.00 H new ATOM 0 HB3 CYS A 3 3.453 -3.599 7.020 1.00 1.00 H new ATOM 37 N GLY A 4 0.339 -2.627 5.032 1.00 1.00 N ATOM 38 CA GLY A 4 -0.563 -2.344 3.952 1.00 1.00 C ATOM 39 C GLY A 4 -0.736 -3.491 2.977 1.00 1.00 C ATOM 40 O GLY A 4 0.032 -4.454 2.984 1.00 1.00 O ATOM 0 H GLY A 4 0.950 -1.850 5.284 1.00 1.00 H new ATOM 0 HA2 GLY A 4 -1.537 -2.082 4.365 1.00 1.00 H new ATOM 0 HA3 GLY A 4 -0.201 -1.471 3.409 1.00 1.00 H new ATOM 44 N LYS A 5 -1.745 -3.374 2.129 1.00 1.00 N ATOM 45 CA LYS A 5 -2.034 -4.391 1.126 1.00 1.00 C ATOM 46 C LYS A 5 -2.457 -3.747 -0.188 1.00 1.00 C ATOM 47 O LYS A 5 -2.611 -2.532 -0.273 1.00 1.00 O ATOM 48 CB LYS A 5 -3.131 -5.341 1.609 1.00 1.00 C ATOM 49 CG LYS A 5 -3.078 -5.652 3.086 1.00 1.00 C ATOM 50 CD LYS A 5 -4.442 -6.049 3.624 1.00 1.00 C ATOM 51 CE LYS A 5 -4.652 -7.553 3.555 1.00 1.00 C ATOM 52 NZ LYS A 5 -6.069 -7.929 3.813 1.00 1.00 N ATOM 0 H LYS A 5 -2.383 -2.579 2.114 1.00 1.00 H new ATOM 0 HA LYS A 5 -1.121 -4.964 0.964 1.00 1.00 H new ATOM 0 HB2 LYS A 5 -4.102 -4.904 1.376 1.00 1.00 H new ATOM 0 HB3 LYS A 5 -3.059 -6.274 1.050 1.00 1.00 H new ATOM 0 HG2 LYS A 5 -2.368 -6.459 3.263 1.00 1.00 H new ATOM 0 HG3 LYS A 5 -2.712 -4.781 3.629 1.00 1.00 H new ATOM 0 HD2 LYS A 5 -4.538 -5.714 4.657 1.00 1.00 H new ATOM 0 HD3 LYS A 5 -5.221 -5.545 3.052 1.00 1.00 H new ATOM 0 HE2 LYS A 5 -4.353 -7.916 2.572 1.00 1.00 H new ATOM 0 HE3 LYS A 5 -4.008 -8.043 4.285 1.00 1.00 H new ATOM 0 HZ1 LYS A 5 -6.170 -8.963 3.757 1.00 1.00 H new ATOM 0 HZ2 LYS A 5 -6.347 -7.605 4.761 1.00 1.00 H new ATOM 0 HZ3 LYS A 5 -6.682 -7.482 3.101 1.00 1.00 H new ATOM 66 N LEU A 6 -2.647 -4.571 -1.211 1.00 1.00 N ATOM 67 CA LEU A 6 -3.053 -4.083 -2.527 1.00 1.00 C ATOM 68 C LEU A 6 -4.199 -3.077 -2.423 1.00 1.00 C ATOM 69 O LEU A 6 -5.366 -3.463 -2.350 1.00 1.00 O ATOM 70 CB LEU A 6 -3.475 -5.255 -3.416 1.00 1.00 C ATOM 71 CG LEU A 6 -2.338 -5.935 -4.180 1.00 1.00 C ATOM 72 CD1 LEU A 6 -1.815 -5.024 -5.280 1.00 1.00 C ATOM 73 CD2 LEU A 6 -1.216 -6.326 -3.230 1.00 1.00 C ATOM 0 H LEU A 6 -2.527 -5.582 -1.156 1.00 1.00 H new ATOM 0 HA LEU A 6 -2.196 -3.577 -2.971 1.00 1.00 H new ATOM 0 HB2 LEU A 6 -3.971 -6.001 -2.795 1.00 1.00 H new ATOM 0 HB3 LEU A 6 -4.212 -4.898 -4.135 1.00 1.00 H new ATOM 0 HG LEU A 6 -2.728 -6.842 -4.642 1.00 1.00 H new ATOM 0 HD11 LEU A 6 -1.006 -5.524 -5.813 1.00 1.00 H new ATOM 0 HD12 LEU A 6 -2.621 -4.795 -5.977 1.00 1.00 H new ATOM 0 HD13 LEU A 6 -1.442 -4.099 -4.840 1.00 1.00 H new ATOM 0 HD21 LEU A 6 -0.416 -6.808 -3.791 1.00 1.00 H new ATOM 0 HD22 LEU A 6 -0.828 -5.434 -2.739 1.00 1.00 H new ATOM 0 HD23 LEU A 6 -1.599 -7.016 -2.479 1.00 1.00 H new ATOM 85 N PHE A 7 -3.863 -1.785 -2.424 1.00 1.00 N ATOM 86 CA PHE A 7 -4.880 -0.728 -2.337 1.00 1.00 C ATOM 87 C PHE A 7 -5.461 -0.609 -0.930 1.00 1.00 C ATOM 88 O PHE A 7 -6.383 0.174 -0.700 1.00 1.00 O ATOM 89 CB PHE A 7 -6.009 -0.987 -3.340 1.00 1.00 C ATOM 90 CG PHE A 7 -5.525 -1.439 -4.688 1.00 1.00 C ATOM 91 CD1 PHE A 7 -4.507 -0.759 -5.338 1.00 1.00 C ATOM 92 CD2 PHE A 7 -6.087 -2.545 -5.306 1.00 1.00 C ATOM 93 CE1 PHE A 7 -4.060 -1.172 -6.578 1.00 1.00 C ATOM 94 CE2 PHE A 7 -5.644 -2.963 -6.547 1.00 1.00 C ATOM 95 CZ PHE A 7 -4.628 -2.276 -7.183 1.00 1.00 C ATOM 0 H PHE A 7 -2.903 -1.445 -2.483 1.00 1.00 H new ATOM 0 HA PHE A 7 -4.386 0.213 -2.578 1.00 1.00 H new ATOM 0 HB2 PHE A 7 -6.680 -1.743 -2.932 1.00 1.00 H new ATOM 0 HB3 PHE A 7 -6.593 -0.075 -3.460 1.00 1.00 H new ATOM 0 HD1 PHE A 7 -4.058 0.104 -4.869 1.00 1.00 H new ATOM 0 HD2 PHE A 7 -6.880 -3.087 -4.812 1.00 1.00 H new ATOM 0 HE1 PHE A 7 -3.267 -0.632 -7.074 1.00 1.00 H new ATOM 0 HE2 PHE A 7 -6.091 -3.825 -7.019 1.00 1.00 H new ATOM 0 HZ PHE A 7 -4.279 -2.602 -8.152 1.00 1.00 H new ATOM 105 N SER A 8 -4.925 -1.381 0.009 1.00 1.00 N ATOM 106 CA SER A 8 -5.404 -1.343 1.384 1.00 1.00 C ATOM 107 C SER A 8 -5.011 -0.041 2.066 1.00 1.00 C ATOM 108 O SER A 8 -4.182 -0.026 2.976 1.00 1.00 O ATOM 109 CB SER A 8 -4.863 -2.540 2.163 1.00 1.00 C ATOM 110 OG SER A 8 -5.863 -3.529 2.340 1.00 1.00 O ATOM 0 H SER A 8 -4.162 -2.038 -0.157 1.00 1.00 H new ATOM 0 HA SER A 8 -6.493 -1.396 1.367 1.00 1.00 H new ATOM 0 HB2 SER A 8 -4.013 -2.969 1.632 1.00 1.00 H new ATOM 0 HB3 SER A 8 -4.498 -2.210 3.135 1.00 1.00 H new ATOM 0 HG SER A 8 -6.126 -3.563 3.283 1.00 1.00 H new ATOM 116 N GLY A 9 -5.627 1.046 1.616 1.00 1.00 N ATOM 117 CA GLY A 9 -5.362 2.367 2.176 1.00 1.00 C ATOM 118 C GLY A 9 -3.934 2.548 2.658 1.00 1.00 C ATOM 119 O GLY A 9 -3.001 1.974 2.098 1.00 1.00 O ATOM 0 H GLY A 9 -6.315 1.039 0.863 1.00 1.00 H new ATOM 0 HA2 GLY A 9 -5.580 3.123 1.421 1.00 1.00 H new ATOM 0 HA3 GLY A 9 -6.043 2.542 3.009 1.00 1.00 H new ATOM 123 N CYS A 10 -3.773 3.346 3.707 1.00 1.00 N ATOM 124 CA CYS A 10 -2.463 3.607 4.282 1.00 1.00 C ATOM 125 C CYS A 10 -2.587 3.982 5.758 1.00 1.00 C ATOM 126 O CYS A 10 -2.624 5.162 6.109 1.00 1.00 O ATOM 127 CB CYS A 10 -1.753 4.722 3.508 1.00 1.00 C ATOM 128 SG CYS A 10 -0.203 4.196 2.704 1.00 1.00 S ATOM 0 H CYS A 10 -4.540 3.825 4.178 1.00 1.00 H new ATOM 0 HA CYS A 10 -1.868 2.697 4.207 1.00 1.00 H new ATOM 0 HB2 CYS A 10 -2.431 5.111 2.748 1.00 1.00 H new ATOM 0 HB3 CYS A 10 -1.535 5.543 4.191 1.00 1.00 H new ATOM 133 N ASP A 11 -2.656 2.968 6.616 1.00 1.00 N ATOM 134 CA ASP A 11 -2.783 3.185 8.055 1.00 1.00 C ATOM 135 C ASP A 11 -1.496 3.754 8.646 1.00 1.00 C ATOM 136 O ASP A 11 -0.577 4.126 7.918 1.00 1.00 O ATOM 137 CB ASP A 11 -3.142 1.874 8.757 1.00 1.00 C ATOM 138 CG ASP A 11 -4.298 1.157 8.088 1.00 1.00 C ATOM 139 OD1 ASP A 11 -5.455 1.585 8.286 1.00 1.00 O ATOM 140 OD2 ASP A 11 -4.047 0.170 7.366 1.00 1.00 O ATOM 0 H ASP A 11 -2.626 1.987 6.340 1.00 1.00 H new ATOM 0 HA ASP A 11 -3.581 3.911 8.214 1.00 1.00 H new ATOM 0 HB2 ASP A 11 -2.270 1.220 8.768 1.00 1.00 H new ATOM 0 HB3 ASP A 11 -3.398 2.080 9.796 1.00 1.00 H new ATOM 145 N THR A 12 -1.444 3.822 9.974 1.00 1.00 N ATOM 146 CA THR A 12 -0.277 4.348 10.673 1.00 1.00 C ATOM 147 C THR A 12 0.911 3.398 10.558 1.00 1.00 C ATOM 148 O THR A 12 1.791 3.583 9.718 1.00 1.00 O ATOM 149 CB THR A 12 -0.609 4.609 12.147 1.00 1.00 C ATOM 150 OG1 THR A 12 -1.853 4.027 12.496 1.00 1.00 O ATOM 151 CG2 THR A 12 -0.677 6.082 12.491 1.00 1.00 C ATOM 0 H THR A 12 -2.200 3.518 10.588 1.00 1.00 H new ATOM 0 HA THR A 12 -0.001 5.291 10.201 1.00 1.00 H new ATOM 0 HB THR A 12 0.207 4.156 12.711 1.00 1.00 H new ATOM 0 HG1 THR A 12 -2.044 4.204 13.441 1.00 1.00 H new ATOM 0 HG21 THR A 12 -0.916 6.198 13.548 1.00 1.00 H new ATOM 0 HG22 THR A 12 0.286 6.549 12.283 1.00 1.00 H new ATOM 0 HG23 THR A 12 -1.450 6.561 11.890 1.00 1.00 H new ATOM 159 N ASN A 13 0.928 2.387 11.412 1.00 1.00 N ATOM 160 CA ASN A 13 2.006 1.402 11.419 1.00 1.00 C ATOM 161 C ASN A 13 1.999 0.582 10.133 1.00 1.00 C ATOM 162 O ASN A 13 2.926 0.664 9.328 1.00 1.00 O ATOM 163 CB ASN A 13 1.872 0.476 12.629 1.00 1.00 C ATOM 164 CG ASN A 13 3.212 -0.044 13.111 1.00 1.00 C ATOM 165 OD1 ASN A 13 4.120 -0.285 12.315 1.00 1.00 O ATOM 166 ND2 ASN A 13 3.343 -0.219 14.420 1.00 1.00 N ATOM 0 H ASN A 13 0.206 2.224 12.113 1.00 1.00 H new ATOM 0 HA ASN A 13 2.954 1.937 11.484 1.00 1.00 H new ATOM 0 HB2 ASN A 13 1.380 1.012 13.441 1.00 1.00 H new ATOM 0 HB3 ASN A 13 1.231 -0.366 12.369 1.00 1.00 H new ATOM 0 HD21 ASN A 13 4.223 -0.566 14.803 1.00 1.00 H new ATOM 0 HD22 ASN A 13 2.564 -0.006 15.043 1.00 1.00 H new ATOM 173 N ALA A 14 0.944 -0.204 9.947 1.00 1.00 N ATOM 174 CA ALA A 14 0.800 -1.041 8.760 1.00 1.00 C ATOM 175 C ALA A 14 0.516 -0.213 7.504 1.00 1.00 C ATOM 176 O ALA A 14 -0.029 -0.730 6.526 1.00 1.00 O ATOM 177 CB ALA A 14 -0.307 -2.061 8.977 1.00 1.00 C ATOM 0 H ALA A 14 0.171 -0.279 10.608 1.00 1.00 H new ATOM 0 HA ALA A 14 1.747 -1.557 8.602 1.00 1.00 H new ATOM 0 HB1 ALA A 14 -0.409 -2.682 8.087 1.00 1.00 H new ATOM 0 HB2 ALA A 14 -0.060 -2.690 9.832 1.00 1.00 H new ATOM 0 HB3 ALA A 14 -1.247 -1.543 9.167 1.00 1.00 H new ATOM 183 N ASP A 15 0.885 1.071 7.535 1.00 1.00 N ATOM 184 CA ASP A 15 0.659 1.980 6.411 1.00 1.00 C ATOM 185 C ASP A 15 0.891 1.292 5.071 1.00 1.00 C ATOM 186 O ASP A 15 0.027 1.318 4.195 1.00 1.00 O ATOM 187 CB ASP A 15 1.586 3.191 6.531 1.00 1.00 C ATOM 188 CG ASP A 15 1.220 4.303 5.569 1.00 1.00 C ATOM 189 OD1 ASP A 15 0.045 4.726 5.571 1.00 1.00 O ATOM 190 OD2 ASP A 15 2.109 4.751 4.816 1.00 1.00 O ATOM 0 H ASP A 15 1.345 1.506 8.335 1.00 1.00 H new ATOM 0 HA ASP A 15 -0.382 2.301 6.448 1.00 1.00 H new ATOM 0 HB2 ASP A 15 1.550 3.572 7.552 1.00 1.00 H new ATOM 0 HB3 ASP A 15 2.613 2.878 6.344 1.00 1.00 H new ATOM 195 N CYS A 16 2.053 0.674 4.915 1.00 1.00 N ATOM 196 CA CYS A 16 2.379 -0.023 3.678 1.00 1.00 C ATOM 197 C CYS A 16 3.778 -0.612 3.737 1.00 1.00 C ATOM 198 O CYS A 16 4.765 0.099 3.920 1.00 1.00 O ATOM 199 CB CYS A 16 2.257 0.920 2.486 1.00 1.00 C ATOM 200 SG CYS A 16 1.386 0.215 1.048 1.00 1.00 S ATOM 0 H CYS A 16 2.784 0.641 5.626 1.00 1.00 H new ATOM 0 HA CYS A 16 1.668 -0.840 3.556 1.00 1.00 H new ATOM 0 HB2 CYS A 16 1.734 1.822 2.805 1.00 1.00 H new ATOM 0 HB3 CYS A 16 3.257 1.224 2.176 1.00 1.00 H new ATOM 205 N CYS A 17 3.841 -1.921 3.584 1.00 1.00 N ATOM 206 CA CYS A 17 5.111 -2.643 3.622 1.00 1.00 C ATOM 207 C CYS A 17 6.084 -2.120 2.570 1.00 1.00 C ATOM 208 O CYS A 17 5.722 -1.314 1.712 1.00 1.00 O ATOM 209 CB CYS A 17 4.888 -4.142 3.419 1.00 1.00 C ATOM 210 SG CYS A 17 5.225 -5.147 4.899 1.00 1.00 S ATOM 0 H CYS A 17 3.026 -2.514 3.431 1.00 1.00 H new ATOM 0 HA CYS A 17 5.548 -2.477 4.606 1.00 1.00 H new ATOM 0 HB2 CYS A 17 3.856 -4.307 3.108 1.00 1.00 H new ATOM 0 HB3 CYS A 17 5.526 -4.487 2.605 1.00 1.00 H new ATOM 215 N GLU A 18 7.325 -2.584 2.658 1.00 1.00 N ATOM 216 CA GLU A 18 8.378 -2.176 1.735 1.00 1.00 C ATOM 217 C GLU A 18 8.171 -2.749 0.331 1.00 1.00 C ATOM 218 O GLU A 18 9.026 -3.472 -0.183 1.00 1.00 O ATOM 219 CB GLU A 18 9.742 -2.607 2.280 1.00 1.00 C ATOM 220 CG GLU A 18 9.938 -4.114 2.314 1.00 1.00 C ATOM 221 CD GLU A 18 10.719 -4.573 3.529 1.00 1.00 C ATOM 222 OE1 GLU A 18 11.658 -3.858 3.936 1.00 1.00 O ATOM 223 OE2 GLU A 18 10.392 -5.648 4.074 1.00 1.00 O ATOM 0 H GLU A 18 7.629 -3.251 3.368 1.00 1.00 H new ATOM 0 HA GLU A 18 8.339 -1.090 1.652 1.00 1.00 H new ATOM 0 HB2 GLU A 18 10.526 -2.161 1.667 1.00 1.00 H new ATOM 0 HB3 GLU A 18 9.862 -2.211 3.288 1.00 1.00 H new ATOM 0 HG2 GLU A 18 8.964 -4.604 2.306 1.00 1.00 H new ATOM 0 HG3 GLU A 18 10.460 -4.429 1.411 1.00 1.00 H new ATOM 230 N GLY A 19 7.046 -2.417 -0.293 1.00 1.00 N ATOM 231 CA GLY A 19 6.772 -2.902 -1.632 1.00 1.00 C ATOM 232 C GLY A 19 5.898 -1.939 -2.403 1.00 1.00 C ATOM 233 O GLY A 19 6.337 -1.324 -3.375 1.00 1.00 O ATOM 0 H GLY A 19 6.320 -1.821 0.105 1.00 1.00 H new ATOM 0 HA2 GLY A 19 7.711 -3.050 -2.166 1.00 1.00 H new ATOM 0 HA3 GLY A 19 6.282 -3.874 -1.575 1.00 1.00 H new ATOM 237 N TYR A 20 4.659 -1.807 -1.956 1.00 1.00 N ATOM 238 CA TYR A 20 3.705 -0.914 -2.583 1.00 1.00 C ATOM 239 C TYR A 20 3.865 0.509 -2.054 1.00 1.00 C ATOM 240 O TYR A 20 4.399 0.722 -0.966 1.00 1.00 O ATOM 241 CB TYR A 20 2.268 -1.403 -2.365 1.00 1.00 C ATOM 242 CG TYR A 20 2.093 -2.540 -1.374 1.00 1.00 C ATOM 243 CD1 TYR A 20 2.569 -2.454 -0.072 1.00 1.00 C ATOM 244 CD2 TYR A 20 1.437 -3.703 -1.755 1.00 1.00 C ATOM 245 CE1 TYR A 20 2.397 -3.495 0.820 1.00 1.00 C ATOM 246 CE2 TYR A 20 1.259 -4.747 -0.869 1.00 1.00 C ATOM 247 CZ TYR A 20 1.741 -4.638 0.417 1.00 1.00 C ATOM 248 OH TYR A 20 1.567 -5.676 1.304 1.00 1.00 O ATOM 0 H TYR A 20 4.290 -2.315 -1.152 1.00 1.00 H new ATOM 0 HA TYR A 20 3.907 -0.911 -3.654 1.00 1.00 H new ATOM 0 HB2 TYR A 20 1.666 -0.559 -2.029 1.00 1.00 H new ATOM 0 HB3 TYR A 20 1.864 -1.720 -3.326 1.00 1.00 H new ATOM 0 HD1 TYR A 20 3.082 -1.559 0.248 1.00 1.00 H new ATOM 0 HD2 TYR A 20 1.059 -3.793 -2.763 1.00 1.00 H new ATOM 0 HE1 TYR A 20 2.775 -3.413 1.828 1.00 1.00 H new ATOM 0 HE2 TYR A 20 0.745 -5.644 -1.182 1.00 1.00 H new ATOM 0 HH TYR A 20 0.890 -5.429 1.968 1.00 1.00 H new ATOM 258 N VAL A 21 3.402 1.481 -2.836 1.00 1.00 N ATOM 259 CA VAL A 21 3.497 2.885 -2.450 1.00 1.00 C ATOM 260 C VAL A 21 2.391 3.267 -1.472 1.00 1.00 C ATOM 261 O VAL A 21 1.569 2.432 -1.095 1.00 1.00 O ATOM 262 CB VAL A 21 3.420 3.811 -3.679 1.00 1.00 C ATOM 263 CG1 VAL A 21 4.627 3.604 -4.581 1.00 1.00 C ATOM 264 CG2 VAL A 21 2.126 3.575 -4.444 1.00 1.00 C ATOM 0 H VAL A 21 2.958 1.322 -3.740 1.00 1.00 H new ATOM 0 HA VAL A 21 4.465 3.012 -1.965 1.00 1.00 H new ATOM 0 HB VAL A 21 3.428 4.845 -3.334 1.00 1.00 H new ATOM 0 HG11 VAL A 21 4.555 4.267 -5.443 1.00 1.00 H new ATOM 0 HG12 VAL A 21 5.538 3.828 -4.027 1.00 1.00 H new ATOM 0 HG13 VAL A 21 4.654 2.569 -4.920 1.00 1.00 H new ATOM 0 HG21 VAL A 21 2.089 4.238 -5.309 1.00 1.00 H new ATOM 0 HG22 VAL A 21 2.085 2.539 -4.779 1.00 1.00 H new ATOM 0 HG23 VAL A 21 1.276 3.780 -3.793 1.00 1.00 H new ATOM 274 N CYS A 22 2.375 4.534 -1.064 1.00 1.00 N ATOM 275 CA CYS A 22 1.365 5.018 -0.129 1.00 1.00 C ATOM 276 C CYS A 22 0.502 6.102 -0.761 1.00 1.00 C ATOM 277 O CYS A 22 0.047 7.024 -0.084 1.00 1.00 O ATOM 278 CB CYS A 22 2.022 5.549 1.146 1.00 1.00 C ATOM 279 SG CYS A 22 0.844 5.922 2.486 1.00 1.00 S ATOM 0 H CYS A 22 3.047 5.240 -1.365 1.00 1.00 H new ATOM 0 HA CYS A 22 0.722 4.176 0.128 1.00 1.00 H new ATOM 0 HB2 CYS A 22 2.743 4.814 1.504 1.00 1.00 H new ATOM 0 HB3 CYS A 22 2.581 6.453 0.905 1.00 1.00 H new ATOM 284 N ARG A 23 0.266 5.973 -2.058 1.00 1.00 N ATOM 285 CA ARG A 23 -0.561 6.929 -2.782 1.00 1.00 C ATOM 286 C ARG A 23 -2.019 6.775 -2.348 1.00 1.00 C ATOM 287 O ARG A 23 -2.285 6.326 -1.233 1.00 1.00 O ATOM 288 CB ARG A 23 -0.408 6.716 -4.288 1.00 1.00 C ATOM 289 CG ARG A 23 0.959 7.123 -4.807 1.00 1.00 C ATOM 290 CD ARG A 23 1.024 7.034 -6.321 1.00 1.00 C ATOM 291 NE ARG A 23 2.244 7.638 -6.853 1.00 1.00 N ATOM 292 CZ ARG A 23 2.702 7.421 -8.084 1.00 1.00 C ATOM 293 NH1 ARG A 23 2.046 6.617 -8.912 1.00 1.00 N ATOM 294 NH2 ARG A 23 3.819 8.010 -8.488 1.00 1.00 N ATOM 0 H ARG A 23 0.636 5.215 -2.632 1.00 1.00 H new ATOM 0 HA ARG A 23 -0.237 7.944 -2.551 1.00 1.00 H new ATOM 0 HB2 ARG A 23 -0.581 5.665 -4.520 1.00 1.00 H new ATOM 0 HB3 ARG A 23 -1.174 7.288 -4.810 1.00 1.00 H new ATOM 0 HG2 ARG A 23 1.182 8.142 -4.491 1.00 1.00 H new ATOM 0 HG3 ARG A 23 1.723 6.480 -4.370 1.00 1.00 H new ATOM 0 HD2 ARG A 23 0.975 5.988 -6.625 1.00 1.00 H new ATOM 0 HD3 ARG A 23 0.155 7.532 -6.751 1.00 1.00 H new ATOM 0 HE ARG A 23 2.775 8.262 -6.246 1.00 1.00 H new ATOM 0 HH11 ARG A 23 1.186 6.162 -8.606 1.00 1.00 H new ATOM 0 HH12 ARG A 23 2.402 6.455 -9.854 1.00 1.00 H new ATOM 0 HH21 ARG A 23 4.327 8.629 -7.856 1.00 1.00 H new ATOM 0 HH22 ARG A 23 4.171 7.844 -9.431 1.00 1.00 H new ATOM 308 N LEU A 24 -2.967 7.126 -3.220 1.00 1.00 N ATOM 309 CA LEU A 24 -4.385 6.991 -2.889 1.00 1.00 C ATOM 310 C LEU A 24 -4.659 5.611 -2.292 1.00 1.00 C ATOM 311 O LEU A 24 -5.558 5.440 -1.469 1.00 1.00 O ATOM 312 CB LEU A 24 -5.247 7.207 -4.134 1.00 1.00 C ATOM 313 CG LEU A 24 -5.028 8.541 -4.850 1.00 1.00 C ATOM 314 CD1 LEU A 24 -5.234 8.384 -6.348 1.00 1.00 C ATOM 315 CD2 LEU A 24 -5.961 9.604 -4.290 1.00 1.00 C ATOM 0 H LEU A 24 -2.781 7.501 -4.150 1.00 1.00 H new ATOM 0 HA LEU A 24 -4.643 7.751 -2.151 1.00 1.00 H new ATOM 0 HB2 LEU A 24 -5.051 6.398 -4.838 1.00 1.00 H new ATOM 0 HB3 LEU A 24 -6.296 7.134 -3.848 1.00 1.00 H new ATOM 0 HG LEU A 24 -4.000 8.860 -4.678 1.00 1.00 H new ATOM 0 HD11 LEU A 24 -5.074 9.343 -6.840 1.00 1.00 H new ATOM 0 HD12 LEU A 24 -4.525 7.653 -6.738 1.00 1.00 H new ATOM 0 HD13 LEU A 24 -6.251 8.042 -6.542 1.00 1.00 H new ATOM 0 HD21 LEU A 24 -5.792 10.547 -4.810 1.00 1.00 H new ATOM 0 HD22 LEU A 24 -6.996 9.291 -4.432 1.00 1.00 H new ATOM 0 HD23 LEU A 24 -5.765 9.737 -3.226 1.00 1.00 H new ATOM 327 N TRP A 25 -3.853 4.636 -2.708 1.00 1.00 N ATOM 328 CA TRP A 25 -3.966 3.268 -2.219 1.00 1.00 C ATOM 329 C TRP A 25 -2.593 2.668 -2.012 1.00 1.00 C ATOM 330 O TRP A 25 -1.584 3.221 -2.450 1.00 1.00 O ATOM 331 CB TRP A 25 -4.711 2.365 -3.210 1.00 1.00 C ATOM 332 CG TRP A 25 -4.813 2.907 -4.604 1.00 1.00 C ATOM 333 CD1 TRP A 25 -4.038 2.540 -5.666 1.00 1.00 C ATOM 334 CD2 TRP A 25 -5.728 3.892 -5.095 1.00 1.00 C ATOM 335 NE1 TRP A 25 -4.408 3.235 -6.787 1.00 1.00 N ATOM 336 CE2 TRP A 25 -5.446 4.074 -6.465 1.00 1.00 C ATOM 337 CE3 TRP A 25 -6.757 4.639 -4.514 1.00 1.00 C ATOM 338 CZ2 TRP A 25 -6.156 4.971 -7.258 1.00 1.00 C ATOM 339 CZ3 TRP A 25 -7.461 5.528 -5.304 1.00 1.00 C ATOM 340 CH2 TRP A 25 -7.158 5.688 -6.662 1.00 1.00 C ATOM 0 H TRP A 25 -3.107 4.773 -3.390 1.00 1.00 H new ATOM 0 HA TRP A 25 -4.520 3.320 -1.282 1.00 1.00 H new ATOM 0 HB2 TRP A 25 -4.208 1.399 -3.247 1.00 1.00 H new ATOM 0 HB3 TRP A 25 -5.717 2.186 -2.831 1.00 1.00 H new ATOM 0 HD1 TRP A 25 -3.246 1.806 -5.628 1.00 1.00 H new ATOM 0 HE1 TRP A 25 -3.982 3.144 -7.709 1.00 1.00 H new ATOM 0 HE3 TRP A 25 -6.997 4.524 -3.467 1.00 1.00 H new ATOM 0 HZ2 TRP A 25 -5.925 5.097 -8.305 1.00 1.00 H new ATOM 0 HZ3 TRP A 25 -8.259 6.110 -4.866 1.00 1.00 H new ATOM 0 HH2 TRP A 25 -7.727 6.392 -7.251 1.00 1.00 H new ATOM 351 N CYS A 26 -2.571 1.498 -1.399 1.00 1.00 N ATOM 352 CA CYS A 26 -1.332 0.782 -1.202 1.00 1.00 C ATOM 353 C CYS A 26 -1.038 0.018 -2.484 1.00 1.00 C ATOM 354 O CYS A 26 -1.066 -1.214 -2.523 1.00 1.00 O ATOM 355 CB CYS A 26 -1.430 -0.162 -0.011 1.00 1.00 C ATOM 356 SG CYS A 26 -0.583 0.439 1.488 1.00 1.00 S ATOM 0 H CYS A 26 -3.398 1.027 -1.031 1.00 1.00 H new ATOM 0 HA CYS A 26 -0.522 1.478 -0.983 1.00 1.00 H new ATOM 0 HB2 CYS A 26 -2.482 -0.328 0.221 1.00 1.00 H new ATOM 0 HB3 CYS A 26 -1.009 -1.128 -0.291 1.00 1.00 H new ATOM 361 N LYS A 27 -0.823 0.791 -3.540 1.00 1.00 N ATOM 362 CA LYS A 27 -0.568 0.267 -4.877 1.00 1.00 C ATOM 363 C LYS A 27 0.804 -0.382 -4.996 1.00 1.00 C ATOM 364 O LYS A 27 1.805 0.160 -4.527 1.00 1.00 O ATOM 365 CB LYS A 27 -0.687 1.394 -5.902 1.00 1.00 C ATOM 366 CG LYS A 27 -1.197 0.936 -7.259 1.00 1.00 C ATOM 367 CD LYS A 27 -0.256 1.360 -8.377 1.00 1.00 C ATOM 368 CE LYS A 27 -0.856 1.124 -9.760 1.00 1.00 C ATOM 369 NZ LYS A 27 -2.211 0.505 -9.700 1.00 1.00 N ATOM 0 H LYS A 27 -0.820 1.810 -3.493 1.00 1.00 H new ATOM 0 HA LYS A 27 -1.314 -0.504 -5.070 1.00 1.00 H new ATOM 0 HB2 LYS A 27 -1.358 2.159 -5.511 1.00 1.00 H new ATOM 0 HB3 LYS A 27 0.289 1.861 -6.030 1.00 1.00 H new ATOM 0 HG2 LYS A 27 -1.303 -0.149 -7.262 1.00 1.00 H new ATOM 0 HG3 LYS A 27 -2.188 1.354 -7.437 1.00 1.00 H new ATOM 0 HD2 LYS A 27 -0.014 2.417 -8.264 1.00 1.00 H new ATOM 0 HD3 LYS A 27 0.680 0.808 -8.290 1.00 1.00 H new ATOM 0 HE2 LYS A 27 -0.918 2.073 -10.292 1.00 1.00 H new ATOM 0 HE3 LYS A 27 -0.191 0.479 -10.335 1.00 1.00 H new ATOM 0 HZ1 LYS A 27 -2.537 0.289 -10.664 1.00 1.00 H new ATOM 0 HZ2 LYS A 27 -2.167 -0.373 -9.144 1.00 1.00 H new ATOM 0 HZ3 LYS A 27 -2.875 1.167 -9.250 1.00 1.00 H new ATOM 383 N LEU A 28 0.842 -1.531 -5.660 1.00 1.00 N ATOM 384 CA LEU A 28 2.087 -2.249 -5.883 1.00 1.00 C ATOM 385 C LEU A 28 2.959 -1.497 -6.873 1.00 1.00 C ATOM 386 O LEU A 28 2.481 -0.646 -7.622 1.00 1.00 O ATOM 387 CB LEU A 28 1.802 -3.662 -6.398 1.00 1.00 C ATOM 388 CG LEU A 28 2.342 -4.790 -5.517 1.00 1.00 C ATOM 389 CD1 LEU A 28 1.222 -5.412 -4.698 1.00 1.00 C ATOM 390 CD2 LEU A 28 3.037 -5.846 -6.363 1.00 1.00 C ATOM 0 H LEU A 28 0.019 -1.986 -6.055 1.00 1.00 H new ATOM 0 HA LEU A 28 2.619 -2.324 -4.934 1.00 1.00 H new ATOM 0 HB2 LEU A 28 0.724 -3.785 -6.500 1.00 1.00 H new ATOM 0 HB3 LEU A 28 2.230 -3.763 -7.395 1.00 1.00 H new ATOM 0 HG LEU A 28 3.075 -4.366 -4.830 1.00 1.00 H new ATOM 0 HD11 LEU A 28 1.626 -6.212 -4.078 1.00 1.00 H new ATOM 0 HD12 LEU A 28 0.772 -4.651 -4.061 1.00 1.00 H new ATOM 0 HD13 LEU A 28 0.464 -5.819 -5.368 1.00 1.00 H new ATOM 0 HD21 LEU A 28 3.414 -6.639 -5.717 1.00 1.00 H new ATOM 0 HD22 LEU A 28 2.328 -6.265 -7.077 1.00 1.00 H new ATOM 0 HD23 LEU A 28 3.868 -5.391 -6.902 1.00 1.00 H new ATOM 402 N ASP A 29 4.238 -1.820 -6.856 1.00 1.00 N ATOM 403 CA ASP A 29 5.208 -1.189 -7.743 1.00 1.00 C ATOM 404 C ASP A 29 4.884 -1.493 -9.204 1.00 1.00 C ATOM 405 O ASP A 29 5.562 -2.291 -9.851 1.00 1.00 O ATOM 406 CB ASP A 29 6.624 -1.663 -7.403 1.00 1.00 C ATOM 407 CG ASP A 29 7.502 -0.539 -6.889 1.00 1.00 C ATOM 408 OD1 ASP A 29 7.493 0.549 -7.501 1.00 1.00 O ATOM 409 OD2 ASP A 29 8.200 -0.748 -5.874 1.00 1.00 O ATOM 0 H ASP A 29 4.636 -2.522 -6.233 1.00 1.00 H new ATOM 0 HA ASP A 29 5.154 -0.110 -7.598 1.00 1.00 H new ATOM 0 HB2 ASP A 29 6.570 -2.451 -6.652 1.00 1.00 H new ATOM 0 HB3 ASP A 29 7.081 -2.100 -8.291 1.00 1.00 H new