USER MOD reduce.3.24.130724 H: found=0, std=0, add=231, rem=0, adj=4 USER MOD reduce.3.24.130724 removed 229 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 ASP N :NH3+ -146:sc= 0.0497 (180deg=0) USER MOD Single : A 4 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 7 THR OG1 : rot 171:sc= -2.43! USER MOD Single : A 8 TYR OH : rot 180:sc= 0 USER MOD Single : A 16 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 THR OG1 : rot -160:sc= -0.694 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.231 -7.599 4.681 1.00 0.00 N ATOM 2 CA ASP A 1 1.804 -7.091 3.382 1.00 0.00 C ATOM 3 C ASP A 1 2.677 -7.656 2.265 1.00 0.00 C ATOM 4 O ASP A 1 3.561 -8.477 2.510 1.00 0.00 O ATOM 5 CB ASP A 1 1.858 -5.563 3.365 1.00 0.00 C ATOM 6 CG ASP A 1 0.662 -4.950 2.663 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.476 -5.175 3.124 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.865 -4.246 1.651 1.00 0.00 O ATOM 0 H1 ASP A 1 1.402 -7.715 5.298 1.00 0.00 H new ATOM 0 H2 ASP A 1 2.701 -8.518 4.557 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.895 -6.927 5.116 1.00 0.00 H new ATOM 0 HA ASP A 1 0.776 -7.412 3.214 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.904 -5.192 4.389 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.773 -5.240 2.868 1.00 0.00 H new ATOM 13 N ILE A 2 2.421 -7.210 1.040 1.00 0.00 N ATOM 14 CA ILE A 2 3.183 -7.671 -0.114 1.00 0.00 C ATOM 15 C ILE A 2 4.683 -7.543 0.131 1.00 0.00 C ATOM 16 O ILE A 2 5.465 -8.397 -0.285 1.00 0.00 O ATOM 17 CB ILE A 2 2.813 -6.883 -1.384 1.00 0.00 C ATOM 18 CG1 ILE A 2 3.647 -7.366 -2.572 1.00 0.00 C ATOM 19 CG2 ILE A 2 3.014 -5.392 -1.160 1.00 0.00 C ATOM 20 CD1 ILE A 2 3.210 -6.779 -3.896 1.00 0.00 C ATOM 0 H ILE A 2 1.692 -6.531 0.821 1.00 0.00 H new ATOM 0 HA ILE A 2 2.929 -8.721 -0.261 1.00 0.00 H new ATOM 0 HB ILE A 2 1.761 -7.058 -1.608 1.00 0.00 H new ATOM 0 HG12 ILE A 2 4.693 -7.112 -2.399 1.00 0.00 H new ATOM 0 HG13 ILE A 2 3.588 -8.453 -2.629 1.00 0.00 H new ATOM 0 HG21 ILE A 2 2.748 -4.849 -2.067 1.00 0.00 H new ATOM 0 HG22 ILE A 2 2.380 -5.059 -0.338 1.00 0.00 H new ATOM 0 HG23 ILE A 2 4.058 -5.199 -0.914 1.00 0.00 H new ATOM 0 HD11 ILE A 2 3.845 -7.166 -4.693 1.00 0.00 H new ATOM 0 HD12 ILE A 2 2.174 -7.055 -4.092 1.00 0.00 H new ATOM 0 HD13 ILE A 2 3.295 -5.693 -3.858 1.00 0.00 H new ATOM 32 N GLY A 3 5.077 -6.471 0.811 1.00 0.00 N ATOM 33 CA GLY A 3 6.482 -6.251 1.101 1.00 0.00 C ATOM 34 C GLY A 3 6.699 -5.139 2.107 1.00 0.00 C ATOM 35 O GLY A 3 7.194 -4.067 1.760 1.00 0.00 O ATOM 0 H GLY A 3 4.448 -5.751 1.166 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.920 -7.173 1.483 1.00 0.00 H new ATOM 0 HA3 GLY A 3 7.007 -6.008 0.177 1.00 0.00 H new ATOM 39 N MET A 4 6.326 -5.393 3.357 1.00 0.00 N ATOM 40 CA MET A 4 6.483 -4.403 4.417 1.00 0.00 C ATOM 41 C MET A 4 7.908 -4.410 4.961 1.00 0.00 C ATOM 42 O MET A 4 8.324 -3.480 5.652 1.00 0.00 O ATOM 43 CB MET A 4 5.491 -4.676 5.550 1.00 0.00 C ATOM 44 CG MET A 4 4.652 -3.466 5.927 1.00 0.00 C ATOM 45 SD MET A 4 3.592 -2.908 4.580 1.00 0.00 S ATOM 46 CE MET A 4 2.853 -1.450 5.312 1.00 0.00 C ATOM 0 H MET A 4 5.913 -6.275 3.661 1.00 0.00 H new ATOM 0 HA MET A 4 6.279 -3.419 3.994 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.829 -5.489 5.254 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.040 -5.016 6.428 1.00 0.00 H new ATOM 0 HG2 MET A 4 4.035 -3.712 6.791 1.00 0.00 H new ATOM 0 HG3 MET A 4 5.311 -2.651 6.227 1.00 0.00 H new ATOM 0 HE1 MET A 4 2.169 -0.991 4.598 1.00 0.00 H new ATOM 0 HE2 MET A 4 2.304 -1.732 6.210 1.00 0.00 H new ATOM 0 HE3 MET A 4 3.636 -0.738 5.574 1.00 0.00 H new ATOM 56 N GLY A 5 8.653 -5.464 4.643 1.00 0.00 N ATOM 57 CA GLY A 5 10.024 -5.572 5.109 1.00 0.00 C ATOM 58 C GLY A 5 10.970 -4.674 4.337 1.00 0.00 C ATOM 59 O GLY A 5 12.068 -4.369 4.804 1.00 0.00 O ATOM 0 H GLY A 5 8.332 -6.245 4.071 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.066 -5.315 6.167 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.355 -6.607 5.019 1.00 0.00 H new ATOM 63 N VAL A 6 10.546 -4.250 3.151 1.00 0.00 N ATOM 64 CA VAL A 6 11.364 -3.382 2.312 1.00 0.00 C ATOM 65 C VAL A 6 11.227 -1.923 2.734 1.00 0.00 C ATOM 66 O VAL A 6 12.168 -1.138 2.608 1.00 0.00 O ATOM 67 CB VAL A 6 10.980 -3.513 0.826 1.00 0.00 C ATOM 68 CG1 VAL A 6 9.699 -2.747 0.535 1.00 0.00 C ATOM 69 CG2 VAL A 6 12.115 -3.027 -0.062 1.00 0.00 C ATOM 0 H VAL A 6 9.641 -4.493 2.749 1.00 0.00 H new ATOM 0 HA VAL A 6 12.399 -3.700 2.441 1.00 0.00 H new ATOM 0 HB VAL A 6 10.802 -4.566 0.606 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.444 -2.852 -0.520 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.889 -3.147 1.145 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.844 -1.693 0.770 1.00 0.00 H new ATOM 0 HG21 VAL A 6 11.827 -3.127 -1.108 1.00 0.00 H new ATOM 0 HG22 VAL A 6 12.327 -1.981 0.158 1.00 0.00 H new ATOM 0 HG23 VAL A 6 13.007 -3.625 0.127 1.00 0.00 H new ATOM 79 N THR A 7 10.049 -1.565 3.235 1.00 0.00 N ATOM 80 CA THR A 7 9.788 -0.200 3.675 1.00 0.00 C ATOM 81 C THR A 7 10.375 0.053 5.058 1.00 0.00 C ATOM 82 O THR A 7 10.895 1.135 5.335 1.00 0.00 O ATOM 83 CB THR A 7 8.278 0.101 3.707 1.00 0.00 C ATOM 84 OG1 THR A 7 8.041 1.348 4.369 1.00 0.00 O ATOM 85 CG2 THR A 7 7.520 -1.009 4.419 1.00 0.00 C ATOM 0 H THR A 7 9.260 -2.202 3.346 1.00 0.00 H new ATOM 0 HA THR A 7 10.267 0.462 2.954 1.00 0.00 H new ATOM 0 HB THR A 7 7.920 0.162 2.679 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.101 1.603 4.259 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.456 -0.774 4.429 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.679 -1.952 3.895 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.882 -1.098 5.443 1.00 0.00 H new ATOM 93 N TYR A 8 10.290 -0.950 5.925 1.00 0.00 N ATOM 94 CA TYR A 8 10.811 -0.835 7.282 1.00 0.00 C ATOM 95 C TYR A 8 12.337 -0.821 7.279 1.00 0.00 C ATOM 96 O TYR A 8 12.968 -0.462 8.275 1.00 0.00 O ATOM 97 CB TYR A 8 10.302 -1.990 8.146 1.00 0.00 C ATOM 98 CG TYR A 8 10.562 -1.801 9.623 1.00 0.00 C ATOM 99 CD1 TYR A 8 11.770 -2.190 10.191 1.00 0.00 C ATOM 100 CD2 TYR A 8 9.602 -1.235 10.452 1.00 0.00 C ATOM 101 CE1 TYR A 8 12.012 -2.020 11.540 1.00 0.00 C ATOM 102 CE2 TYR A 8 9.836 -1.060 11.802 1.00 0.00 C ATOM 103 CZ TYR A 8 11.042 -1.454 12.341 1.00 0.00 C ATOM 104 OH TYR A 8 11.279 -1.283 13.686 1.00 0.00 O ATOM 0 H TYR A 8 9.865 -1.852 5.712 1.00 0.00 H new ATOM 0 HA TYR A 8 10.457 0.107 7.702 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.230 -2.107 7.986 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.776 -2.915 7.818 1.00 0.00 H new ATOM 0 HD1 TYR A 8 12.532 -2.633 9.567 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.655 -0.926 10.033 1.00 0.00 H new ATOM 0 HE1 TYR A 8 12.956 -2.328 11.965 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.079 -0.617 12.432 1.00 0.00 H new ATOM 0 HH TYR A 8 10.496 -0.870 14.106 1.00 0.00 H new ATOM 114 N LEU A 9 12.924 -1.213 6.154 1.00 0.00 N ATOM 115 CA LEU A 9 14.376 -1.246 6.020 1.00 0.00 C ATOM 116 C LEU A 9 14.860 -0.151 5.075 1.00 0.00 C ATOM 117 O LEU A 9 15.974 0.354 5.213 1.00 0.00 O ATOM 118 CB LEU A 9 14.830 -2.614 5.508 1.00 0.00 C ATOM 119 CG LEU A 9 15.468 -3.540 6.544 1.00 0.00 C ATOM 120 CD1 LEU A 9 15.837 -4.874 5.913 1.00 0.00 C ATOM 121 CD2 LEU A 9 16.693 -2.884 7.163 1.00 0.00 C ATOM 0 H LEU A 9 12.417 -1.513 5.321 1.00 0.00 H new ATOM 0 HA LEU A 9 14.811 -1.071 7.004 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.968 -3.123 5.077 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.545 -2.458 4.700 1.00 0.00 H new ATOM 0 HG LEU A 9 14.741 -3.724 7.335 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.290 -5.520 6.666 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.940 -5.350 5.518 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.547 -4.709 5.102 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.134 -3.557 7.898 1.00 0.00 H new ATOM 0 HD22 LEU A 9 17.424 -2.669 6.383 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.400 -1.955 7.652 1.00 0.00 H new ATOM 133 N ALA A 10 14.015 0.213 4.116 1.00 0.00 N ATOM 134 CA ALA A 10 14.354 1.251 3.152 1.00 0.00 C ATOM 135 C ALA A 10 13.717 2.583 3.531 1.00 0.00 C ATOM 136 O ALA A 10 14.412 3.581 3.730 1.00 0.00 O ATOM 137 CB ALA A 10 13.920 0.836 1.754 1.00 0.00 C ATOM 0 H ALA A 10 13.090 -0.197 3.986 1.00 0.00 H new ATOM 0 HA ALA A 10 15.436 1.380 3.162 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.180 1.621 1.044 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.427 -0.088 1.475 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.842 0.677 1.740 1.00 0.00 H new ATOM 143 N LEU A 11 12.392 2.593 3.630 1.00 0.00 N ATOM 144 CA LEU A 11 11.661 3.804 3.986 1.00 0.00 C ATOM 145 C LEU A 11 11.931 4.198 5.434 1.00 0.00 C ATOM 146 O LEU A 11 11.590 5.301 5.863 1.00 0.00 O ATOM 147 CB LEU A 11 10.160 3.598 3.773 1.00 0.00 C ATOM 148 CG LEU A 11 9.651 3.799 2.345 1.00 0.00 C ATOM 149 CD1 LEU A 11 8.165 3.484 2.259 1.00 0.00 C ATOM 150 CD2 LEU A 11 9.925 5.220 1.876 1.00 0.00 C ATOM 0 H LEU A 11 11.802 1.776 3.469 1.00 0.00 H new ATOM 0 HA LEU A 11 12.007 4.611 3.339 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.904 2.587 4.090 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.623 4.283 4.429 1.00 0.00 H new ATOM 0 HG LEU A 11 10.186 3.112 1.689 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.820 3.633 1.236 1.00 0.00 H new ATOM 0 HD12 LEU A 11 7.995 2.448 2.552 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.614 4.145 2.927 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.556 5.345 0.858 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.418 5.925 2.535 1.00 0.00 H new ATOM 0 HD23 LEU A 11 10.998 5.410 1.899 1.00 0.00 H new ATOM 162 N LEU A 12 12.548 3.291 6.183 1.00 0.00 N ATOM 163 CA LEU A 12 12.867 3.544 7.584 1.00 0.00 C ATOM 164 C LEU A 12 14.351 3.852 7.758 1.00 0.00 C ATOM 165 O LEU A 12 14.726 4.730 8.534 1.00 0.00 O ATOM 166 CB LEU A 12 12.481 2.338 8.441 1.00 0.00 C ATOM 167 CG LEU A 12 11.532 2.619 9.607 1.00 0.00 C ATOM 168 CD1 LEU A 12 11.400 1.392 10.496 1.00 0.00 C ATOM 169 CD2 LEU A 12 12.018 3.814 10.414 1.00 0.00 C ATOM 0 H LEU A 12 12.837 2.374 5.844 1.00 0.00 H new ATOM 0 HA LEU A 12 12.294 4.412 7.910 1.00 0.00 H new ATOM 0 HB2 LEU A 12 12.019 1.591 7.795 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.393 1.894 8.840 1.00 0.00 H new ATOM 0 HG LEU A 12 10.549 2.855 9.201 1.00 0.00 H new ATOM 0 HD11 LEU A 12 10.721 1.611 11.320 1.00 0.00 H new ATOM 0 HD12 LEU A 12 11.006 0.560 9.912 1.00 0.00 H new ATOM 0 HD13 LEU A 12 12.379 1.124 10.894 1.00 0.00 H new ATOM 0 HD21 LEU A 12 11.331 3.999 11.239 1.00 0.00 H new ATOM 0 HD22 LEU A 12 13.012 3.606 10.809 1.00 0.00 H new ATOM 0 HD23 LEU A 12 12.060 4.694 9.772 1.00 0.00 H new ATOM 181 N ALA A 13 15.190 3.124 7.028 1.00 0.00 N ATOM 182 CA ALA A 13 16.632 3.321 7.098 1.00 0.00 C ATOM 183 C ALA A 13 17.134 4.129 5.906 1.00 0.00 C ATOM 184 O ALA A 13 17.690 5.214 6.069 1.00 0.00 O ATOM 185 CB ALA A 13 17.346 1.980 7.168 1.00 0.00 C ATOM 0 H ALA A 13 14.895 2.392 6.381 1.00 0.00 H new ATOM 0 HA ALA A 13 16.853 3.885 8.005 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.422 2.143 7.220 1.00 0.00 H new ATOM 0 HB2 ALA A 13 17.018 1.439 8.056 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.110 1.395 6.279 1.00 0.00 H new ATOM 191 N ALA A 14 16.936 3.591 4.707 1.00 0.00 N ATOM 192 CA ALA A 14 17.367 4.262 3.487 1.00 0.00 C ATOM 193 C ALA A 14 16.822 5.685 3.421 1.00 0.00 C ATOM 194 O ALA A 14 17.376 6.541 2.732 1.00 0.00 O ATOM 195 CB ALA A 14 16.928 3.469 2.265 1.00 0.00 C ATOM 0 H ALA A 14 16.479 2.692 4.555 1.00 0.00 H new ATOM 0 HA ALA A 14 18.455 4.318 3.498 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.257 3.982 1.361 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.371 2.474 2.299 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.841 3.383 2.258 1.00 0.00 H new ATOM 201 N PHE A 15 15.732 5.930 4.141 1.00 0.00 N ATOM 202 CA PHE A 15 15.111 7.249 4.163 1.00 0.00 C ATOM 203 C PHE A 15 16.024 8.269 4.836 1.00 0.00 C ATOM 204 O PHE A 15 15.963 9.463 4.542 1.00 0.00 O ATOM 205 CB PHE A 15 13.767 7.191 4.893 1.00 0.00 C ATOM 206 CG PHE A 15 12.785 8.226 4.424 1.00 0.00 C ATOM 207 CD1 PHE A 15 12.381 8.267 3.099 1.00 0.00 C ATOM 208 CD2 PHE A 15 12.266 9.158 5.307 1.00 0.00 C ATOM 209 CE1 PHE A 15 11.477 9.218 2.664 1.00 0.00 C ATOM 210 CE2 PHE A 15 11.361 10.111 4.878 1.00 0.00 C ATOM 211 CZ PHE A 15 10.968 10.142 3.555 1.00 0.00 C ATOM 0 H PHE A 15 15.261 5.232 4.717 1.00 0.00 H new ATOM 0 HA PHE A 15 14.944 7.562 3.132 1.00 0.00 H new ATOM 0 HB2 PHE A 15 13.332 6.201 4.758 1.00 0.00 H new ATOM 0 HB3 PHE A 15 13.937 7.321 5.962 1.00 0.00 H new ATOM 0 HD1 PHE A 15 12.777 7.547 2.398 1.00 0.00 H new ATOM 0 HD2 PHE A 15 12.572 9.140 6.343 1.00 0.00 H new ATOM 0 HE1 PHE A 15 11.169 9.238 1.629 1.00 0.00 H new ATOM 0 HE2 PHE A 15 10.962 10.831 5.577 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.264 10.888 3.217 1.00 0.00 H new ATOM 221 N LYS A 16 16.871 7.790 5.741 1.00 0.00 N ATOM 222 CA LYS A 16 17.798 8.658 6.456 1.00 0.00 C ATOM 223 C LYS A 16 18.939 9.103 5.547 1.00 0.00 C ATOM 224 O LYS A 16 20.066 8.622 5.666 1.00 0.00 O ATOM 225 CB LYS A 16 18.362 7.937 7.683 1.00 0.00 C ATOM 226 CG LYS A 16 17.383 7.852 8.841 1.00 0.00 C ATOM 227 CD LYS A 16 16.988 6.414 9.133 1.00 0.00 C ATOM 228 CE LYS A 16 17.899 5.787 10.179 1.00 0.00 C ATOM 229 NZ LYS A 16 17.227 4.673 10.903 1.00 0.00 N ATOM 0 H LYS A 16 16.934 6.805 5.996 1.00 0.00 H new ATOM 0 HA LYS A 16 17.250 9.542 6.781 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.661 6.929 7.396 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.262 8.454 8.016 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.831 8.295 9.731 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.492 8.435 8.609 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.956 6.383 9.482 1.00 0.00 H new ATOM 0 HD3 LYS A 16 17.031 5.830 8.214 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.803 5.414 9.697 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.210 6.549 10.893 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.880 4.272 11.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.378 5.034 11.384 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.953 3.934 10.225 1.00 0.00 H new ATOM 243 N VAL A 17 18.640 10.026 4.638 1.00 0.00 N ATOM 244 CA VAL A 17 19.641 10.538 3.709 1.00 0.00 C ATOM 245 C VAL A 17 19.843 12.038 3.892 1.00 0.00 C ATOM 246 O VAL A 17 20.840 12.600 3.436 1.00 0.00 O ATOM 247 CB VAL A 17 19.245 10.258 2.247 1.00 0.00 C ATOM 248 CG1 VAL A 17 20.214 9.273 1.611 1.00 0.00 C ATOM 249 CG2 VAL A 17 17.818 9.738 2.172 1.00 0.00 C ATOM 0 H VAL A 17 17.712 10.435 4.525 1.00 0.00 H new ATOM 0 HA VAL A 17 20.574 10.019 3.930 1.00 0.00 H new ATOM 0 HB VAL A 17 19.296 11.193 1.689 1.00 0.00 H new ATOM 0 HG11 VAL A 17 19.918 9.087 0.578 1.00 0.00 H new ATOM 0 HG12 VAL A 17 21.221 9.689 1.631 1.00 0.00 H new ATOM 0 HG13 VAL A 17 20.198 8.336 2.167 1.00 0.00 H new ATOM 0 HG21 VAL A 17 17.555 9.546 1.132 1.00 0.00 H new ATOM 0 HG22 VAL A 17 17.737 8.814 2.744 1.00 0.00 H new ATOM 0 HG23 VAL A 17 17.137 10.482 2.587 1.00 0.00 H new ATOM 259 N ARG A 18 18.892 12.681 4.561 1.00 0.00 N ATOM 260 CA ARG A 18 18.965 14.116 4.803 1.00 0.00 C ATOM 261 C ARG A 18 20.163 14.459 5.684 1.00 0.00 C ATOM 262 O ARG A 18 21.002 15.291 5.338 1.00 0.00 O ATOM 263 CB ARG A 18 17.677 14.611 5.462 1.00 0.00 C ATOM 264 CG ARG A 18 17.825 15.953 6.160 1.00 0.00 C ATOM 265 CD ARG A 18 17.943 15.787 7.667 1.00 0.00 C ATOM 266 NE ARG A 18 17.491 16.976 8.385 1.00 0.00 N ATOM 267 CZ ARG A 18 16.214 17.244 8.633 1.00 0.00 C ATOM 268 NH1 ARG A 18 15.267 16.411 8.223 1.00 0.00 N ATOM 269 NH2 ARG A 18 15.882 18.346 9.293 1.00 0.00 N ATOM 0 H ARG A 18 18.062 12.230 4.945 1.00 0.00 H new ATOM 0 HA ARG A 18 19.088 14.614 3.841 1.00 0.00 H new ATOM 0 HB2 ARG A 18 16.898 14.690 4.703 1.00 0.00 H new ATOM 0 HB3 ARG A 18 17.342 13.869 6.187 1.00 0.00 H new ATOM 0 HG2 ARG A 18 18.708 16.467 5.779 1.00 0.00 H new ATOM 0 HG3 ARG A 18 16.965 16.582 5.928 1.00 0.00 H new ATOM 0 HD2 ARG A 18 17.354 14.926 7.984 1.00 0.00 H new ATOM 0 HD3 ARG A 18 18.980 15.578 7.929 1.00 0.00 H new ATOM 0 HE ARG A 18 18.195 17.637 8.714 1.00 0.00 H new ATOM 0 HH11 ARG A 18 15.519 15.562 7.716 1.00 0.00 H new ATOM 0 HH12 ARG A 18 14.287 16.619 8.415 1.00 0.00 H new ATOM 0 HH21 ARG A 18 16.608 18.988 9.611 1.00 0.00 H new ATOM 0 HH22 ARG A 18 14.901 18.551 9.483 1.00 0.00 H new ATOM 283 N PRO A 19 20.247 13.802 6.851 1.00 0.00 N ATOM 284 CA PRO A 19 21.338 14.020 7.805 1.00 0.00 C ATOM 285 C PRO A 19 22.671 13.482 7.294 1.00 0.00 C ATOM 286 O PRO A 19 23.723 13.740 7.882 1.00 0.00 O ATOM 287 CB PRO A 19 20.887 13.241 9.043 1.00 0.00 C ATOM 288 CG PRO A 19 19.974 12.188 8.517 1.00 0.00 C ATOM 289 CD PRO A 19 19.284 12.796 7.327 1.00 0.00 C ATOM 0 HA PRO A 19 21.511 15.080 7.991 1.00 0.00 H new ATOM 0 HB2 PRO A 19 21.737 12.803 9.566 1.00 0.00 H new ATOM 0 HB3 PRO A 19 20.375 13.890 9.754 1.00 0.00 H new ATOM 0 HG2 PRO A 19 20.531 11.296 8.232 1.00 0.00 H new ATOM 0 HG3 PRO A 19 19.251 11.884 9.274 1.00 0.00 H new ATOM 0 HD2 PRO A 19 19.071 12.050 6.561 1.00 0.00 H new ATOM 0 HD3 PRO A 19 18.332 13.250 7.603 1.00 0.00 H new ATOM 297 N THR A 20 22.621 12.734 6.197 1.00 0.00 N ATOM 298 CA THR A 20 23.824 12.160 5.608 1.00 0.00 C ATOM 299 C THR A 20 24.755 13.249 5.086 1.00 0.00 C ATOM 300 O THR A 20 25.963 13.044 4.971 1.00 0.00 O ATOM 301 CB THR A 20 23.481 11.198 4.454 1.00 0.00 C ATOM 302 OG1 THR A 20 22.631 10.148 4.928 1.00 0.00 O ATOM 303 CG2 THR A 20 24.744 10.603 3.852 1.00 0.00 C ATOM 0 H THR A 20 21.760 12.511 5.698 1.00 0.00 H new ATOM 0 HA THR A 20 24.327 11.603 6.398 1.00 0.00 H new ATOM 0 HB THR A 20 22.961 11.764 3.681 1.00 0.00 H new ATOM 0 HG1 THR A 20 22.672 9.390 4.309 1.00 0.00 H new ATOM 0 HG21 THR A 20 24.476 9.927 3.040 1.00 0.00 H new ATOM 0 HG22 THR A 20 25.375 11.403 3.465 1.00 0.00 H new ATOM 0 HG23 THR A 20 25.287 10.051 4.619 1.00 0.00 H new ATOM 311 N PHE A 21 24.185 14.408 4.774 1.00 0.00 N ATOM 312 CA PHE A 21 24.964 15.530 4.264 1.00 0.00 C ATOM 313 C PHE A 21 25.771 16.184 5.382 1.00 0.00 C ATOM 314 O PHE A 21 26.972 16.413 5.242 1.00 0.00 O ATOM 315 CB PHE A 21 24.043 16.564 3.613 1.00 0.00 C ATOM 316 CG PHE A 21 24.519 17.026 2.265 1.00 0.00 C ATOM 317 CD1 PHE A 21 25.707 17.728 2.138 1.00 0.00 C ATOM 318 CD2 PHE A 21 23.778 16.758 1.125 1.00 0.00 C ATOM 319 CE1 PHE A 21 26.146 18.155 0.899 1.00 0.00 C ATOM 320 CE2 PHE A 21 24.213 17.182 -0.116 1.00 0.00 C ATOM 321 CZ PHE A 21 25.399 17.881 -0.229 1.00 0.00 C ATOM 0 H PHE A 21 23.186 14.595 4.865 1.00 0.00 H new ATOM 0 HA PHE A 21 25.657 15.148 3.514 1.00 0.00 H new ATOM 0 HB2 PHE A 21 23.045 16.137 3.510 1.00 0.00 H new ATOM 0 HB3 PHE A 21 23.954 17.427 4.273 1.00 0.00 H new ATOM 0 HD1 PHE A 21 26.296 17.944 3.017 1.00 0.00 H new ATOM 0 HD2 PHE A 21 22.850 16.212 1.208 1.00 0.00 H new ATOM 0 HE1 PHE A 21 27.073 18.703 0.813 1.00 0.00 H new ATOM 0 HE2 PHE A 21 23.626 16.967 -0.997 1.00 0.00 H new ATOM 0 HZ PHE A 21 25.741 18.213 -1.198 1.00 0.00 H new ATOM 331 N ALA A 22 25.102 16.481 6.491 1.00 0.00 N ATOM 332 CA ALA A 22 25.756 17.107 7.634 1.00 0.00 C ATOM 333 C ALA A 22 26.595 16.095 8.408 1.00 0.00 C ATOM 334 O ALA A 22 27.650 16.431 8.945 1.00 0.00 O ATOM 335 CB ALA A 22 24.723 17.748 8.548 1.00 0.00 C ATOM 0 H ALA A 22 24.107 16.298 6.622 1.00 0.00 H new ATOM 0 HA ALA A 22 26.424 17.883 7.259 1.00 0.00 H new ATOM 0 HB1 ALA A 22 25.226 18.211 9.397 1.00 0.00 H new ATOM 0 HB2 ALA A 22 24.170 18.507 7.995 1.00 0.00 H new ATOM 0 HB3 ALA A 22 24.032 16.985 8.908 1.00 0.00 H new ATOM 341 N ALA A 23 26.118 14.856 8.461 1.00 0.00 N ATOM 342 CA ALA A 23 26.825 13.795 9.169 1.00 0.00 C ATOM 343 C ALA A 23 28.226 13.596 8.601 1.00 0.00 C ATOM 344 O ALA A 23 29.200 13.498 9.346 1.00 0.00 O ATOM 345 CB ALA A 23 26.035 12.497 9.098 1.00 0.00 C ATOM 0 H ALA A 23 25.245 14.562 8.022 1.00 0.00 H new ATOM 0 HA ALA A 23 26.924 14.091 10.213 1.00 0.00 H new ATOM 0 HB1 ALA A 23 26.574 11.713 9.630 1.00 0.00 H new ATOM 0 HB2 ALA A 23 25.057 12.641 9.557 1.00 0.00 H new ATOM 0 HB3 ALA A 23 25.907 12.205 8.056 1.00 0.00 H new ATOM 351 N GLY A 24 28.320 13.536 7.276 1.00 0.00 N ATOM 352 CA GLY A 24 29.606 13.347 6.631 1.00 0.00 C ATOM 353 C GLY A 24 30.013 14.540 5.789 1.00 0.00 C ATOM 354 O GLY A 24 30.774 14.402 4.830 1.00 0.00 O ATOM 0 H GLY A 24 27.528 13.615 6.638 1.00 0.00 H new ATOM 0 HA2 GLY A 24 30.367 13.166 7.390 1.00 0.00 H new ATOM 0 HA3 GLY A 24 29.566 12.458 6.001 1.00 0.00 H new ATOM 358 N LEU A 25 29.504 15.714 6.144 1.00 0.00 N ATOM 359 CA LEU A 25 29.817 16.937 5.413 1.00 0.00 C ATOM 360 C LEU A 25 31.325 17.111 5.265 1.00 0.00 C ATOM 361 O LEU A 25 31.801 17.695 4.290 1.00 0.00 O ATOM 362 CB LEU A 25 29.220 18.150 6.128 1.00 0.00 C ATOM 363 CG LEU A 25 30.020 18.691 7.314 1.00 0.00 C ATOM 364 CD1 LEU A 25 30.994 19.765 6.854 1.00 0.00 C ATOM 365 CD2 LEU A 25 29.086 19.238 8.383 1.00 0.00 C ATOM 0 H LEU A 25 28.872 15.845 6.934 1.00 0.00 H new ATOM 0 HA LEU A 25 29.379 16.858 4.418 1.00 0.00 H new ATOM 0 HB2 LEU A 25 29.100 18.953 5.400 1.00 0.00 H new ATOM 0 HB3 LEU A 25 28.222 17.885 6.479 1.00 0.00 H new ATOM 0 HG LEU A 25 30.593 17.870 7.746 1.00 0.00 H new ATOM 0 HD11 LEU A 25 31.555 20.139 7.711 1.00 0.00 H new ATOM 0 HD12 LEU A 25 31.685 19.342 6.125 1.00 0.00 H new ATOM 0 HD13 LEU A 25 30.441 20.585 6.396 1.00 0.00 H new ATOM 0 HD21 LEU A 25 29.673 19.618 9.219 1.00 0.00 H new ATOM 0 HD22 LEU A 25 28.486 20.046 7.963 1.00 0.00 H new ATOM 0 HD23 LEU A 25 28.429 18.442 8.734 1.00 0.00 H new ATOM 377 N LEU A 26 32.073 16.599 6.236 1.00 0.00 N ATOM 378 CA LEU A 26 33.528 16.696 6.213 1.00 0.00 C ATOM 379 C LEU A 26 34.106 15.936 5.023 1.00 0.00 C ATOM 380 O LEU A 26 33.387 15.227 4.317 1.00 0.00 O ATOM 381 CB LEU A 26 34.116 16.150 7.515 1.00 0.00 C ATOM 382 CG LEU A 26 34.385 17.180 8.614 1.00 0.00 C ATOM 383 CD1 LEU A 26 33.096 17.880 9.015 1.00 0.00 C ATOM 384 CD2 LEU A 26 35.032 16.516 9.821 1.00 0.00 C ATOM 0 H LEU A 26 31.696 16.112 7.049 1.00 0.00 H new ATOM 0 HA LEU A 26 33.795 17.748 6.114 1.00 0.00 H new ATOM 0 HB2 LEU A 26 33.435 15.396 7.910 1.00 0.00 H new ATOM 0 HB3 LEU A 26 35.053 15.643 7.283 1.00 0.00 H new ATOM 0 HG LEU A 26 35.075 17.928 8.224 1.00 0.00 H new ATOM 0 HD11 LEU A 26 33.306 18.609 9.798 1.00 0.00 H new ATOM 0 HD12 LEU A 26 32.674 18.389 8.149 1.00 0.00 H new ATOM 0 HD13 LEU A 26 32.383 17.144 9.387 1.00 0.00 H new ATOM 0 HD21 LEU A 26 35.216 17.264 10.592 1.00 0.00 H new ATOM 0 HD22 LEU A 26 34.367 15.746 10.213 1.00 0.00 H new ATOM 0 HD23 LEU A 26 35.977 16.062 9.523 1.00 0.00 H new ATOM 396 N LEU A 27 35.408 16.085 4.808 1.00 0.00 N ATOM 397 CA LEU A 27 36.084 15.411 3.705 1.00 0.00 C ATOM 398 C LEU A 27 37.487 14.972 4.113 1.00 0.00 C ATOM 399 O LEU A 27 38.392 14.900 3.281 1.00 0.00 O ATOM 400 CB LEU A 27 36.160 16.333 2.487 1.00 0.00 C ATOM 401 CG LEU A 27 35.724 15.723 1.155 1.00 0.00 C ATOM 402 CD1 LEU A 27 36.653 14.585 0.759 1.00 0.00 C ATOM 403 CD2 LEU A 27 34.285 15.234 1.237 1.00 0.00 C ATOM 0 H LEU A 27 36.017 16.667 5.383 1.00 0.00 H new ATOM 0 HA LEU A 27 35.506 14.524 3.446 1.00 0.00 H new ATOM 0 HB2 LEU A 27 35.543 17.210 2.681 1.00 0.00 H new ATOM 0 HB3 LEU A 27 37.187 16.683 2.385 1.00 0.00 H new ATOM 0 HG LEU A 27 35.781 16.496 0.388 1.00 0.00 H new ATOM 0 HD11 LEU A 27 36.327 14.163 -0.192 1.00 0.00 H new ATOM 0 HD12 LEU A 27 37.670 14.964 0.658 1.00 0.00 H new ATOM 0 HD13 LEU A 27 36.629 13.812 1.527 1.00 0.00 H new ATOM 0 HD21 LEU A 27 33.992 14.803 0.280 1.00 0.00 H new ATOM 0 HD22 LEU A 27 34.202 14.477 2.017 1.00 0.00 H new ATOM 0 HD23 LEU A 27 33.629 16.072 1.474 1.00 0.00 H new ATOM 415 N ARG A 28 37.659 14.677 5.397 1.00 0.00 N ATOM 416 CA ARG A 28 38.951 14.244 5.915 1.00 0.00 C ATOM 417 C ARG A 28 39.086 12.725 5.840 1.00 0.00 C ATOM 418 O ARG A 28 40.187 12.197 5.692 1.00 0.00 O ATOM 419 CB ARG A 28 39.128 14.711 7.361 1.00 0.00 C ATOM 420 CG ARG A 28 39.928 15.997 7.492 1.00 0.00 C ATOM 421 CD ARG A 28 39.928 16.509 8.923 1.00 0.00 C ATOM 422 NE ARG A 28 41.106 17.322 9.214 1.00 0.00 N ATOM 423 CZ ARG A 28 41.196 18.140 10.256 1.00 0.00 C ATOM 424 NH1 ARG A 28 40.183 18.253 11.104 1.00 0.00 N ATOM 425 NH2 ARG A 28 42.302 18.847 10.453 1.00 0.00 N ATOM 0 H ARG A 28 36.920 14.730 6.098 1.00 0.00 H new ATOM 0 HA ARG A 28 39.730 14.692 5.298 1.00 0.00 H new ATOM 0 HB2 ARG A 28 38.145 14.857 7.810 1.00 0.00 H new ATOM 0 HB3 ARG A 28 39.624 13.925 7.930 1.00 0.00 H new ATOM 0 HG2 ARG A 28 40.954 15.824 7.166 1.00 0.00 H new ATOM 0 HG3 ARG A 28 39.508 16.757 6.833 1.00 0.00 H new ATOM 0 HD2 ARG A 28 39.028 17.099 9.097 1.00 0.00 H new ATOM 0 HD3 ARG A 28 39.892 15.664 9.610 1.00 0.00 H new ATOM 0 HE ARG A 28 41.904 17.258 8.582 1.00 0.00 H new ATOM 0 HH11 ARG A 28 39.332 17.711 10.957 1.00 0.00 H new ATOM 0 HH12 ARG A 28 40.255 18.882 11.904 1.00 0.00 H new ATOM 0 HH21 ARG A 28 43.084 18.762 9.804 1.00 0.00 H new ATOM 0 HH22 ARG A 28 42.370 19.475 11.254 1.00 0.00 H new TER 439 ARG A 28