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+ -147: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 180:sc= -1.95 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= -0.693 USER MOD ----------------------------------------------------------------- ATOM 1 N ASP A 1 2.181 -7.574 4.889 1.00 0.00 N ATOM 2 CA ASP A 1 1.749 -7.098 3.580 1.00 0.00 C ATOM 3 C ASP A 1 2.620 -7.685 2.474 1.00 0.00 C ATOM 4 O ASP A 1 3.496 -8.511 2.733 1.00 0.00 O ATOM 5 CB ASP A 1 1.797 -5.570 3.528 1.00 0.00 C ATOM 6 CG ASP A 1 0.582 -4.976 2.841 1.00 0.00 C ATOM 7 OD1 ASP A 1 -0.547 -5.400 3.163 1.00 0.00 O ATOM 8 OD2 ASP A 1 0.761 -4.088 1.982 1.00 0.00 O ATOM 0 H1 ASP A 1 1.356 -7.662 5.516 1.00 0.00 H new ATOM 0 H2 ASP A 1 2.639 -8.502 4.787 1.00 0.00 H new ATOM 0 H3 ASP A 1 2.856 -6.898 5.299 1.00 0.00 H new ATOM 0 HA ASP A 1 0.722 -7.427 3.422 1.00 0.00 H new ATOM 0 HB2 ASP A 1 1.866 -5.177 4.542 1.00 0.00 H new ATOM 0 HB3 ASP A 1 2.698 -5.255 3.002 1.00 0.00 H new ATOM 13 N ILE A 2 2.374 -7.254 1.242 1.00 0.00 N ATOM 14 CA ILE A 2 3.136 -7.737 0.097 1.00 0.00 C ATOM 15 C ILE A 2 4.636 -7.619 0.346 1.00 0.00 C ATOM 16 O ILE A 2 5.396 -8.547 0.073 1.00 0.00 O ATOM 17 CB ILE A 2 2.777 -6.962 -1.185 1.00 0.00 C ATOM 18 CG1 ILE A 2 1.280 -7.078 -1.475 1.00 0.00 C ATOM 19 CG2 ILE A 2 3.592 -7.479 -2.361 1.00 0.00 C ATOM 20 CD1 ILE A 2 0.527 -5.778 -1.297 1.00 0.00 C ATOM 0 H ILE A 2 1.653 -6.571 1.011 1.00 0.00 H new ATOM 0 HA ILE A 2 2.874 -8.786 -0.037 1.00 0.00 H new ATOM 0 HB ILE A 2 3.018 -5.909 -1.036 1.00 0.00 H new ATOM 0 HG12 ILE A 2 1.143 -7.431 -2.497 1.00 0.00 H new ATOM 0 HG13 ILE A 2 0.848 -7.832 -0.817 1.00 0.00 H new ATOM 0 HG21 ILE A 2 3.328 -6.922 -3.260 1.00 0.00 H new ATOM 0 HG22 ILE A 2 4.654 -7.349 -2.153 1.00 0.00 H new ATOM 0 HG23 ILE A 2 3.379 -8.537 -2.514 1.00 0.00 H new ATOM 0 HD11 ILE A 2 -0.528 -5.935 -1.520 1.00 0.00 H new ATOM 0 HD12 ILE A 2 0.634 -5.434 -0.268 1.00 0.00 H new ATOM 0 HD13 ILE A 2 0.933 -5.027 -1.975 1.00 0.00 H new ATOM 32 N GLY A 3 5.055 -6.471 0.869 1.00 0.00 N ATOM 33 CA GLY A 3 6.462 -6.253 1.149 1.00 0.00 C ATOM 34 C GLY A 3 6.689 -5.137 2.149 1.00 0.00 C ATOM 35 O GLY A 3 7.188 -4.069 1.796 1.00 0.00 O ATOM 0 H GLY A 3 4.445 -5.688 1.104 1.00 0.00 H new ATOM 0 HA2 GLY A 3 6.900 -7.175 1.532 1.00 0.00 H new ATOM 0 HA3 GLY A 3 6.981 -6.016 0.221 1.00 0.00 H new ATOM 39 N MET A 4 6.321 -5.384 3.402 1.00 0.00 N ATOM 40 CA MET A 4 6.486 -4.391 4.457 1.00 0.00 C ATOM 41 C MET A 4 7.914 -4.401 4.993 1.00 0.00 C ATOM 42 O MET A 4 8.335 -3.472 5.682 1.00 0.00 O ATOM 43 CB MET A 4 5.500 -4.656 5.596 1.00 0.00 C ATOM 44 CG MET A 4 4.657 -3.445 5.964 1.00 0.00 C ATOM 45 SD MET A 4 3.595 -2.901 4.612 1.00 0.00 S ATOM 46 CE MET A 4 2.746 -1.525 5.382 1.00 0.00 C ATOM 0 H MET A 4 5.907 -6.263 3.711 1.00 0.00 H new ATOM 0 HA MET A 4 6.282 -3.408 4.032 1.00 0.00 H new ATOM 0 HB2 MET A 4 4.840 -5.475 5.311 1.00 0.00 H new ATOM 0 HB3 MET A 4 6.053 -4.984 6.476 1.00 0.00 H new ATOM 0 HG2 MET A 4 4.041 -3.686 6.830 1.00 0.00 H new ATOM 0 HG3 MET A 4 5.313 -2.626 6.257 1.00 0.00 H new ATOM 0 HE1 MET A 4 2.051 -1.081 4.669 1.00 0.00 H new ATOM 0 HE2 MET A 4 2.195 -1.879 6.254 1.00 0.00 H new ATOM 0 HE3 MET A 4 3.474 -0.776 5.693 1.00 0.00 H new ATOM 56 N GLY A 5 8.655 -5.458 4.673 1.00 0.00 N ATOM 57 CA GLY A 5 10.027 -5.568 5.132 1.00 0.00 C ATOM 58 C GLY A 5 10.973 -4.678 4.350 1.00 0.00 C ATOM 59 O GLY A 5 12.080 -4.388 4.803 1.00 0.00 O ATOM 0 H GLY A 5 8.329 -6.240 4.104 1.00 0.00 H new ATOM 0 HA2 GLY A 5 10.076 -5.305 6.189 1.00 0.00 H new ATOM 0 HA3 GLY A 5 10.354 -6.604 5.046 1.00 0.00 H new ATOM 63 N VAL A 6 10.538 -4.246 3.171 1.00 0.00 N ATOM 64 CA VAL A 6 11.354 -3.384 2.324 1.00 0.00 C ATOM 65 C VAL A 6 11.220 -1.922 2.736 1.00 0.00 C ATOM 66 O VAL A 6 12.159 -1.138 2.597 1.00 0.00 O ATOM 67 CB VAL A 6 10.965 -3.525 0.840 1.00 0.00 C ATOM 68 CG1 VAL A 6 9.681 -2.763 0.549 1.00 0.00 C ATOM 69 CG2 VAL A 6 12.096 -3.042 -0.054 1.00 0.00 C ATOM 0 H VAL A 6 9.625 -4.479 2.780 1.00 0.00 H new ATOM 0 HA VAL A 6 12.389 -3.701 2.453 1.00 0.00 H new ATOM 0 HB VAL A 6 10.789 -4.579 0.627 1.00 0.00 H new ATOM 0 HG11 VAL A 6 9.422 -2.874 -0.504 1.00 0.00 H new ATOM 0 HG12 VAL A 6 8.874 -3.161 1.165 1.00 0.00 H new ATOM 0 HG13 VAL A 6 9.825 -1.707 0.777 1.00 0.00 H new ATOM 0 HG21 VAL A 6 11.805 -3.149 -1.099 1.00 0.00 H new ATOM 0 HG22 VAL A 6 12.306 -1.994 0.159 1.00 0.00 H new ATOM 0 HG23 VAL A 6 12.989 -3.637 0.136 1.00 0.00 H new ATOM 79 N THR A 7 10.046 -1.561 3.245 1.00 0.00 N ATOM 80 CA THR A 7 9.788 -0.194 3.677 1.00 0.00 C ATOM 81 C THR A 7 10.391 0.071 5.052 1.00 0.00 C ATOM 82 O THR A 7 10.914 1.154 5.313 1.00 0.00 O ATOM 83 CB THR A 7 8.278 0.106 3.724 1.00 0.00 C ATOM 84 OG1 THR A 7 8.047 1.356 4.382 1.00 0.00 O ATOM 85 CG2 THR A 7 7.530 -1.001 4.451 1.00 0.00 C ATOM 0 H THR A 7 9.259 -2.198 3.368 1.00 0.00 H new ATOM 0 HA THR A 7 10.258 0.462 2.945 1.00 0.00 H new ATOM 0 HB THR A 7 7.909 0.162 2.700 1.00 0.00 H new ATOM 0 HG1 THR A 7 7.085 1.540 4.406 1.00 0.00 H new ATOM 0 HG21 THR A 7 6.465 -0.768 4.472 1.00 0.00 H new ATOM 0 HG22 THR A 7 7.684 -1.947 3.931 1.00 0.00 H new ATOM 0 HG23 THR A 7 7.904 -1.083 5.472 1.00 0.00 H new ATOM 93 N TYR A 8 10.314 -0.925 5.928 1.00 0.00 N ATOM 94 CA TYR A 8 10.850 -0.798 7.278 1.00 0.00 C ATOM 95 C TYR A 8 12.375 -0.799 7.260 1.00 0.00 C ATOM 96 O TYR A 8 13.020 -0.443 8.248 1.00 0.00 O ATOM 97 CB TYR A 8 10.339 -1.937 8.161 1.00 0.00 C ATOM 98 CG TYR A 8 10.635 -1.744 9.631 1.00 0.00 C ATOM 99 CD1 TYR A 8 11.836 -2.176 10.181 1.00 0.00 C ATOM 100 CD2 TYR A 8 9.714 -1.130 10.471 1.00 0.00 C ATOM 101 CE1 TYR A 8 12.111 -2.002 11.523 1.00 0.00 C ATOM 102 CE2 TYR A 8 9.981 -0.950 11.814 1.00 0.00 C ATOM 103 CZ TYR A 8 11.181 -1.388 12.336 1.00 0.00 C ATOM 104 OH TYR A 8 11.450 -1.212 13.674 1.00 0.00 O ATOM 0 H TYR A 8 9.886 -1.829 5.727 1.00 0.00 H new ATOM 0 HA TYR A 8 10.510 0.152 7.689 1.00 0.00 H new ATOM 0 HB2 TYR A 8 9.262 -2.035 8.026 1.00 0.00 H new ATOM 0 HB3 TYR A 8 10.788 -2.873 7.828 1.00 0.00 H new ATOM 0 HD1 TYR A 8 12.567 -2.656 9.548 1.00 0.00 H new ATOM 0 HD2 TYR A 8 8.773 -0.788 10.067 1.00 0.00 H new ATOM 0 HE1 TYR A 8 13.049 -2.345 11.934 1.00 0.00 H new ATOM 0 HE2 TYR A 8 9.255 -0.469 12.452 1.00 0.00 H new ATOM 0 HH TYR A 8 10.692 -0.763 14.104 1.00 0.00 H new ATOM 114 N LEU A 9 12.947 -1.200 6.130 1.00 0.00 N ATOM 115 CA LEU A 9 14.398 -1.247 5.981 1.00 0.00 C ATOM 116 C LEU A 9 14.882 -0.160 5.027 1.00 0.00 C ATOM 117 O LEU A 9 16.008 0.324 5.143 1.00 0.00 O ATOM 118 CB LEU A 9 14.833 -2.621 5.470 1.00 0.00 C ATOM 119 CG LEU A 9 15.455 -3.557 6.507 1.00 0.00 C ATOM 120 CD1 LEU A 9 15.806 -4.895 5.877 1.00 0.00 C ATOM 121 CD2 LEU A 9 16.689 -2.918 7.129 1.00 0.00 C ATOM 0 H LEU A 9 12.429 -1.497 5.303 1.00 0.00 H new ATOM 0 HA LEU A 9 14.846 -1.072 6.959 1.00 0.00 H new ATOM 0 HB2 LEU A 9 13.964 -3.117 5.037 1.00 0.00 H new ATOM 0 HB3 LEU A 9 15.552 -2.476 4.664 1.00 0.00 H new ATOM 0 HG LEU A 9 14.723 -3.732 7.296 1.00 0.00 H new ATOM 0 HD11 LEU A 9 16.247 -5.547 6.630 1.00 0.00 H new ATOM 0 HD12 LEU A 9 14.903 -5.358 5.480 1.00 0.00 H new ATOM 0 HD13 LEU A 9 16.520 -4.740 5.068 1.00 0.00 H new ATOM 0 HD21 LEU A 9 17.119 -3.598 7.865 1.00 0.00 H new ATOM 0 HD22 LEU A 9 17.424 -2.713 6.351 1.00 0.00 H new ATOM 0 HD23 LEU A 9 16.408 -1.985 7.618 1.00 0.00 H new ATOM 133 N ALA A 10 14.024 0.221 4.087 1.00 0.00 N ATOM 134 CA ALA A 10 14.363 1.254 3.116 1.00 0.00 C ATOM 135 C ALA A 10 13.725 2.588 3.488 1.00 0.00 C ATOM 136 O ALA A 10 14.418 3.589 3.672 1.00 0.00 O ATOM 137 CB ALA A 10 13.929 0.830 1.721 1.00 0.00 C ATOM 0 H ALA A 10 13.088 -0.170 3.977 1.00 0.00 H new ATOM 0 HA ALA A 10 15.445 1.384 3.124 1.00 0.00 H new ATOM 0 HB1 ALA A 10 14.188 1.611 1.006 1.00 0.00 H new ATOM 0 HB2 ALA A 10 14.436 -0.095 1.448 1.00 0.00 H new ATOM 0 HB3 ALA A 10 12.851 0.670 1.708 1.00 0.00 H new ATOM 143 N LEU A 11 12.401 2.595 3.597 1.00 0.00 N ATOM 144 CA LEU A 11 11.669 3.807 3.946 1.00 0.00 C ATOM 145 C LEU A 11 11.922 4.196 5.400 1.00 0.00 C ATOM 146 O LEU A 11 11.577 5.298 5.827 1.00 0.00 O ATOM 147 CB LEU A 11 10.170 3.606 3.714 1.00 0.00 C ATOM 148 CG LEU A 11 9.684 3.788 2.275 1.00 0.00 C ATOM 149 CD1 LEU A 11 8.199 3.475 2.170 1.00 0.00 C ATOM 150 CD2 LEU A 11 9.969 5.202 1.791 1.00 0.00 C ATOM 0 H LEU A 11 11.813 1.775 3.449 1.00 0.00 H new ATOM 0 HA LEU A 11 12.025 4.614 3.305 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.903 2.601 4.042 1.00 0.00 H new ATOM 0 HB3 LEU A 11 9.627 4.304 4.351 1.00 0.00 H new ATOM 0 HG LEU A 11 10.227 3.091 1.637 1.00 0.00 H new ATOM 0 HD11 LEU A 11 7.871 3.610 1.139 1.00 0.00 H new ATOM 0 HD12 LEU A 11 8.022 2.444 2.475 1.00 0.00 H new ATOM 0 HD13 LEU A 11 7.639 4.147 2.820 1.00 0.00 H new ATOM 0 HD21 LEU A 11 9.617 5.314 0.766 1.00 0.00 H new ATOM 0 HD22 LEU A 11 9.453 5.917 2.432 1.00 0.00 H new ATOM 0 HD23 LEU A 11 11.042 5.390 1.828 1.00 0.00 H new ATOM 162 N LEU A 12 12.527 3.285 6.153 1.00 0.00 N ATOM 163 CA LEU A 12 12.829 3.533 7.559 1.00 0.00 C ATOM 164 C LEU A 12 14.314 3.821 7.754 1.00 0.00 C ATOM 165 O LEU A 12 14.692 4.666 8.565 1.00 0.00 O ATOM 166 CB LEU A 12 12.414 2.332 8.410 1.00 0.00 C ATOM 167 CG LEU A 12 11.394 2.611 9.513 1.00 0.00 C ATOM 168 CD1 LEU A 12 9.978 2.415 8.994 1.00 0.00 C ATOM 169 CD2 LEU A 12 11.651 1.716 10.717 1.00 0.00 C ATOM 0 H LEU A 12 12.818 2.368 5.814 1.00 0.00 H new ATOM 0 HA LEU A 12 12.263 4.408 7.878 1.00 0.00 H new ATOM 0 HB2 LEU A 12 12.004 1.568 7.749 1.00 0.00 H new ATOM 0 HB3 LEU A 12 13.309 1.911 8.868 1.00 0.00 H new ATOM 0 HG LEU A 12 11.503 3.649 9.827 1.00 0.00 H new ATOM 0 HD11 LEU A 12 9.266 2.618 9.794 1.00 0.00 H new ATOM 0 HD12 LEU A 12 9.797 3.098 8.164 1.00 0.00 H new ATOM 0 HD13 LEU A 12 9.855 1.388 8.651 1.00 0.00 H new ATOM 0 HD21 LEU A 12 10.915 1.929 11.492 1.00 0.00 H new ATOM 0 HD22 LEU A 12 11.571 0.671 10.417 1.00 0.00 H new ATOM 0 HD23 LEU A 12 12.652 1.906 11.105 1.00 0.00 H new ATOM 181 N ALA A 13 15.153 3.112 7.005 1.00 0.00 N ATOM 182 CA ALA A 13 16.596 3.294 7.092 1.00 0.00 C ATOM 183 C ALA A 13 17.119 4.108 5.914 1.00 0.00 C ATOM 184 O ALA A 13 17.682 5.188 6.094 1.00 0.00 O ATOM 185 CB ALA A 13 17.295 1.945 7.156 1.00 0.00 C ATOM 0 H ALA A 13 14.857 2.406 6.331 1.00 0.00 H new ATOM 0 HA ALA A 13 16.813 3.847 8.006 1.00 0.00 H new ATOM 0 HB1 ALA A 13 18.373 2.096 7.221 1.00 0.00 H new ATOM 0 HB2 ALA A 13 16.952 1.399 8.035 1.00 0.00 H new ATOM 0 HB3 ALA A 13 17.062 1.372 6.259 1.00 0.00 H new ATOM 191 N ALA A 14 16.930 3.583 4.707 1.00 0.00 N ATOM 192 CA ALA A 14 17.382 4.262 3.499 1.00 0.00 C ATOM 193 C ALA A 14 16.836 5.685 3.432 1.00 0.00 C ATOM 194 O ALA A 14 17.396 6.544 2.750 1.00 0.00 O ATOM 195 CB ALA A 14 16.965 3.477 2.265 1.00 0.00 C ATOM 0 H ALA A 14 16.467 2.690 4.540 1.00 0.00 H new ATOM 0 HA ALA A 14 18.470 4.319 3.530 1.00 0.00 H new ATOM 0 HB1 ALA A 14 17.309 3.996 1.370 1.00 0.00 H new ATOM 0 HB2 ALA A 14 17.408 2.482 2.300 1.00 0.00 H new ATOM 0 HB3 ALA A 14 15.879 3.390 2.239 1.00 0.00 H new ATOM 201 N PHE A 15 15.741 5.927 4.144 1.00 0.00 N ATOM 202 CA PHE A 15 15.118 7.246 4.164 1.00 0.00 C ATOM 203 C PHE A 15 16.018 8.262 4.862 1.00 0.00 C ATOM 204 O PHE A 15 15.951 9.460 4.588 1.00 0.00 O ATOM 205 CB PHE A 15 13.761 7.182 4.866 1.00 0.00 C ATOM 206 CG PHE A 15 12.781 8.207 4.371 1.00 0.00 C ATOM 207 CD1 PHE A 15 12.199 8.081 3.119 1.00 0.00 C ATOM 208 CD2 PHE A 15 12.441 9.297 5.157 1.00 0.00 C ATOM 209 CE1 PHE A 15 11.297 9.022 2.661 1.00 0.00 C ATOM 210 CE2 PHE A 15 11.539 10.240 4.703 1.00 0.00 C ATOM 211 CZ PHE A 15 10.967 10.104 3.453 1.00 0.00 C ATOM 0 H PHE A 15 15.266 5.228 4.715 1.00 0.00 H new ATOM 0 HA PHE A 15 14.970 7.566 3.133 1.00 0.00 H new ATOM 0 HB2 PHE A 15 13.336 6.188 4.728 1.00 0.00 H new ATOM 0 HB3 PHE A 15 13.908 7.319 5.937 1.00 0.00 H new ATOM 0 HD1 PHE A 15 12.454 7.237 2.494 1.00 0.00 H new ATOM 0 HD2 PHE A 15 12.886 9.410 6.135 1.00 0.00 H new ATOM 0 HE1 PHE A 15 10.850 8.911 1.684 1.00 0.00 H new ATOM 0 HE2 PHE A 15 11.281 11.084 5.326 1.00 0.00 H new ATOM 0 HZ PHE A 15 10.264 10.842 3.096 1.00 0.00 H new ATOM 221 N LYS A 16 16.859 7.773 5.767 1.00 0.00 N ATOM 222 CA LYS A 16 17.774 8.636 6.506 1.00 0.00 C ATOM 223 C LYS A 16 18.924 9.098 5.617 1.00 0.00 C ATOM 224 O LYS A 16 20.054 8.630 5.754 1.00 0.00 O ATOM 225 CB LYS A 16 18.325 7.900 7.730 1.00 0.00 C ATOM 226 CG LYS A 16 17.337 7.808 8.880 1.00 0.00 C ATOM 227 CD LYS A 16 16.942 6.368 9.162 1.00 0.00 C ATOM 228 CE LYS A 16 17.847 5.737 10.209 1.00 0.00 C ATOM 229 NZ LYS A 16 17.158 4.646 10.953 1.00 0.00 N ATOM 0 H LYS A 16 16.926 6.784 6.007 1.00 0.00 H new ATOM 0 HA LYS A 16 17.219 9.514 6.837 1.00 0.00 H new ATOM 0 HB2 LYS A 16 18.621 6.893 7.435 1.00 0.00 H new ATOM 0 HB3 LYS A 16 19.225 8.409 8.075 1.00 0.00 H new ATOM 0 HG2 LYS A 16 17.777 8.247 9.775 1.00 0.00 H new ATOM 0 HG3 LYS A 16 16.447 8.391 8.644 1.00 0.00 H new ATOM 0 HD2 LYS A 16 15.908 6.334 9.505 1.00 0.00 H new ATOM 0 HD3 LYS A 16 16.991 5.789 8.240 1.00 0.00 H new ATOM 0 HE2 LYS A 16 18.739 5.340 9.726 1.00 0.00 H new ATOM 0 HE3 LYS A 16 18.179 6.502 10.911 1.00 0.00 H new ATOM 0 HZ1 LYS A 16 17.808 4.242 11.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 16 16.320 5.030 11.435 1.00 0.00 H new ATOM 0 HZ3 LYS A 16 16.864 3.904 10.287 1.00 0.00 H new ATOM 243 N VAL A 17 18.628 10.020 4.707 1.00 0.00 N ATOM 244 CA VAL A 17 19.638 10.548 3.797 1.00 0.00 C ATOM 245 C VAL A 17 19.819 12.050 3.988 1.00 0.00 C ATOM 246 O VAL A 17 20.818 12.625 3.555 1.00 0.00 O ATOM 247 CB VAL A 17 19.271 10.269 2.328 1.00 0.00 C ATOM 248 CG1 VAL A 17 20.255 9.290 1.707 1.00 0.00 C ATOM 249 CG2 VAL A 17 17.847 9.743 2.226 1.00 0.00 C ATOM 0 H VAL A 17 17.697 10.417 4.580 1.00 0.00 H new ATOM 0 HA VAL A 17 20.573 10.040 4.033 1.00 0.00 H new ATOM 0 HB VAL A 17 19.329 11.206 1.773 1.00 0.00 H new ATOM 0 HG11 VAL A 17 19.979 9.106 0.669 1.00 0.00 H new ATOM 0 HG12 VAL A 17 21.260 9.710 1.746 1.00 0.00 H new ATOM 0 HG13 VAL A 17 20.233 8.351 2.261 1.00 0.00 H new ATOM 0 HG21 VAL A 17 17.604 9.551 1.181 1.00 0.00 H new ATOM 0 HG22 VAL A 17 17.759 8.817 2.795 1.00 0.00 H new ATOM 0 HG23 VAL A 17 17.156 10.483 2.629 1.00 0.00 H new ATOM 259 N ARG A 18 18.847 12.679 4.640 1.00 0.00 N ATOM 260 CA ARG A 18 18.898 14.115 4.888 1.00 0.00 C ATOM 261 C ARG A 18 20.004 14.455 5.882 1.00 0.00 C ATOM 262 O ARG A 18 20.929 15.211 5.585 1.00 0.00 O ATOM 263 CB ARG A 18 17.551 14.611 5.417 1.00 0.00 C ATOM 264 CG ARG A 18 16.916 15.686 4.552 1.00 0.00 C ATOM 265 CD ARG A 18 17.469 17.064 4.879 1.00 0.00 C ATOM 266 NE ARG A 18 16.497 18.122 4.613 1.00 0.00 N ATOM 267 CZ ARG A 18 16.672 19.388 4.972 1.00 0.00 C ATOM 268 NH1 ARG A 18 17.777 19.754 5.609 1.00 0.00 N ATOM 269 NH2 ARG A 18 15.742 20.293 4.695 1.00 0.00 N ATOM 0 H ARG A 18 18.015 12.217 5.006 1.00 0.00 H new ATOM 0 HA ARG A 18 19.115 14.614 3.944 1.00 0.00 H new ATOM 0 HB2 ARG A 18 16.867 13.766 5.493 1.00 0.00 H new ATOM 0 HB3 ARG A 18 17.688 15.002 6.425 1.00 0.00 H new ATOM 0 HG2 ARG A 18 17.095 15.461 3.501 1.00 0.00 H new ATOM 0 HG3 ARG A 18 15.836 15.682 4.699 1.00 0.00 H new ATOM 0 HD2 ARG A 18 17.763 17.097 5.928 1.00 0.00 H new ATOM 0 HD3 ARG A 18 18.369 17.242 4.290 1.00 0.00 H new ATOM 0 HE ARG A 18 15.637 17.874 4.125 1.00 0.00 H new ATOM 0 HH11 ARG A 18 18.495 19.062 5.824 1.00 0.00 H new ATOM 0 HH12 ARG A 18 17.909 20.727 5.884 1.00 0.00 H new ATOM 0 HH21 ARG A 18 14.891 20.016 4.205 1.00 0.00 H new ATOM 0 HH22 ARG A 18 15.878 21.265 4.972 1.00 0.00 H new ATOM 283 N PRO A 19 19.908 13.885 7.093 1.00 0.00 N ATOM 284 CA PRO A 19 20.892 14.114 8.156 1.00 0.00 C ATOM 285 C PRO A 19 22.238 13.466 7.849 1.00 0.00 C ATOM 286 O PRO A 19 23.224 13.695 8.550 1.00 0.00 O ATOM 287 CB PRO A 19 20.249 13.458 9.380 1.00 0.00 C ATOM 288 CG PRO A 19 19.339 12.421 8.821 1.00 0.00 C ATOM 289 CD PRO A 19 18.833 12.974 7.517 1.00 0.00 C ATOM 0 HA PRO A 19 21.111 15.174 8.289 1.00 0.00 H new ATOM 0 HB2 PRO A 19 21.001 13.014 10.032 1.00 0.00 H new ATOM 0 HB3 PRO A 19 19.700 14.186 9.977 1.00 0.00 H new ATOM 0 HG2 PRO A 19 19.867 11.480 8.667 1.00 0.00 H new ATOM 0 HG3 PRO A 19 18.515 12.216 9.504 1.00 0.00 H new ATOM 0 HD2 PRO A 19 18.663 12.185 6.785 1.00 0.00 H new ATOM 0 HD3 PRO A 19 17.887 13.500 7.644 1.00 0.00 H new ATOM 297 N THR A 20 22.273 12.654 6.796 1.00 0.00 N ATOM 298 CA THR A 20 23.497 11.972 6.397 1.00 0.00 C ATOM 299 C THR A 20 24.559 12.969 5.945 1.00 0.00 C ATOM 300 O THR A 20 25.756 12.686 6.006 1.00 0.00 O ATOM 301 CB THR A 20 23.235 10.967 5.260 1.00 0.00 C ATOM 302 OG1 THR A 20 22.284 9.984 5.685 1.00 0.00 O ATOM 303 CG2 THR A 20 24.526 10.281 4.837 1.00 0.00 C ATOM 0 H THR A 20 21.467 12.453 6.204 1.00 0.00 H new ATOM 0 HA THR A 20 23.858 11.432 7.272 1.00 0.00 H new ATOM 0 HB THR A 20 22.835 11.514 4.406 1.00 0.00 H new ATOM 0 HG1 THR A 20 22.354 9.192 5.112 1.00 0.00 H new ATOM 0 HG21 THR A 20 24.317 9.576 4.033 1.00 0.00 H new ATOM 0 HG22 THR A 20 25.238 11.029 4.487 1.00 0.00 H new ATOM 0 HG23 THR A 20 24.950 9.747 5.687 1.00 0.00 H new ATOM 311 N PHE A 21 24.113 14.135 5.490 1.00 0.00 N ATOM 312 CA PHE A 21 25.026 15.174 5.027 1.00 0.00 C ATOM 313 C PHE A 21 25.732 15.842 6.203 1.00 0.00 C ATOM 314 O PHE A 21 26.954 15.983 6.208 1.00 0.00 O ATOM 315 CB PHE A 21 24.267 16.222 4.211 1.00 0.00 C ATOM 316 CG PHE A 21 24.939 16.575 2.915 1.00 0.00 C ATOM 317 CD1 PHE A 21 26.281 16.922 2.887 1.00 0.00 C ATOM 318 CD2 PHE A 21 24.231 16.559 1.724 1.00 0.00 C ATOM 319 CE1 PHE A 21 26.901 17.248 1.696 1.00 0.00 C ATOM 320 CE2 PHE A 21 24.846 16.884 0.530 1.00 0.00 C ATOM 321 CZ PHE A 21 26.184 17.228 0.516 1.00 0.00 C ATOM 0 H PHE A 21 23.126 14.384 5.432 1.00 0.00 H new ATOM 0 HA PHE A 21 25.779 14.705 4.393 1.00 0.00 H new ATOM 0 HB2 PHE A 21 23.264 15.851 4.001 1.00 0.00 H new ATOM 0 HB3 PHE A 21 24.154 17.125 4.810 1.00 0.00 H new ATOM 0 HD1 PHE A 21 26.848 16.938 3.806 1.00 0.00 H new ATOM 0 HD2 PHE A 21 23.185 16.289 1.729 1.00 0.00 H new ATOM 0 HE1 PHE A 21 27.947 17.518 1.688 1.00 0.00 H new ATOM 0 HE2 PHE A 21 24.282 16.869 -0.391 1.00 0.00 H new ATOM 0 HZ PHE A 21 26.668 17.481 -0.416 1.00 0.00 H new ATOM 331 N ALA A 22 24.952 16.253 7.198 1.00 0.00 N ATOM 332 CA ALA A 22 25.501 16.905 8.380 1.00 0.00 C ATOM 333 C ALA A 22 26.170 15.893 9.304 1.00 0.00 C ATOM 334 O ALA A 22 27.181 16.192 9.939 1.00 0.00 O ATOM 335 CB ALA A 22 24.408 17.659 9.123 1.00 0.00 C ATOM 0 H ALA A 22 23.938 16.146 7.208 1.00 0.00 H new ATOM 0 HA ALA A 22 26.259 17.616 8.053 1.00 0.00 H new ATOM 0 HB1 ALA A 22 24.833 18.141 10.004 1.00 0.00 H new ATOM 0 HB2 ALA A 22 23.978 18.416 8.467 1.00 0.00 H new ATOM 0 HB3 ALA A 22 23.630 16.961 9.431 1.00 0.00 H new ATOM 341 N ALA A 23 25.599 14.695 9.374 1.00 0.00 N ATOM 342 CA ALA A 23 26.142 13.639 10.220 1.00 0.00 C ATOM 343 C ALA A 23 27.571 13.292 9.817 1.00 0.00 C ATOM 344 O ALA A 23 28.442 13.120 10.668 1.00 0.00 O ATOM 345 CB ALA A 23 25.257 12.402 10.153 1.00 0.00 C ATOM 0 H ALA A 23 24.761 14.432 8.855 1.00 0.00 H new ATOM 0 HA ALA A 23 26.161 14.004 11.247 1.00 0.00 H new ATOM 0 HB1 ALA A 23 25.674 11.621 10.789 1.00 0.00 H new ATOM 0 HB2 ALA A 23 24.254 12.653 10.497 1.00 0.00 H new ATOM 0 HB3 ALA A 23 25.209 12.044 9.124 1.00 0.00 H new ATOM 351 N GLY A 24 27.805 13.190 8.512 1.00 0.00 N ATOM 352 CA GLY A 24 29.130 12.864 8.019 1.00 0.00 C ATOM 353 C GLY A 24 29.732 13.980 7.189 1.00 0.00 C ATOM 354 O GLY A 24 30.575 13.737 6.325 1.00 0.00 O ATOM 0 H GLY A 24 27.100 13.327 7.788 1.00 0.00 H new ATOM 0 HA2 GLY A 24 29.785 12.649 8.863 1.00 0.00 H new ATOM 0 HA3 GLY A 24 29.077 11.956 7.418 1.00 0.00 H new ATOM 358 N LEU A 25 29.297 15.208 7.449 1.00 0.00 N ATOM 359 CA LEU A 25 29.797 16.368 6.718 1.00 0.00 C ATOM 360 C LEU A 25 31.319 16.441 6.788 1.00 0.00 C ATOM 361 O LEU A 25 31.969 16.957 5.878 1.00 0.00 O ATOM 362 CB LEU A 25 29.187 17.653 7.282 1.00 0.00 C ATOM 363 CG LEU A 25 29.844 18.209 8.545 1.00 0.00 C ATOM 364 CD1 LEU A 25 30.951 19.187 8.185 1.00 0.00 C ATOM 365 CD2 LEU A 25 28.807 18.879 9.435 1.00 0.00 C ATOM 0 H LEU A 25 28.599 15.427 8.160 1.00 0.00 H new ATOM 0 HA LEU A 25 29.504 16.262 5.673 1.00 0.00 H new ATOM 0 HB2 LEU A 25 29.226 18.420 6.508 1.00 0.00 H new ATOM 0 HB3 LEU A 25 28.134 17.469 7.495 1.00 0.00 H new ATOM 0 HG LEU A 25 30.286 17.379 9.097 1.00 0.00 H new ATOM 0 HD11 LEU A 25 31.407 19.572 9.097 1.00 0.00 H new ATOM 0 HD12 LEU A 25 31.707 18.677 7.589 1.00 0.00 H new ATOM 0 HD13 LEU A 25 30.533 20.014 7.611 1.00 0.00 H new ATOM 0 HD21 LEU A 25 29.293 19.269 10.330 1.00 0.00 H new ATOM 0 HD22 LEU A 25 28.336 19.698 8.892 1.00 0.00 H new ATOM 0 HD23 LEU A 25 28.049 18.150 9.722 1.00 0.00 H new ATOM 377 N LEU A 26 31.881 15.919 7.872 1.00 0.00 N ATOM 378 CA LEU A 26 33.328 15.922 8.061 1.00 0.00 C ATOM 379 C LEU A 26 34.019 15.094 6.982 1.00 0.00 C ATOM 380 O LEU A 26 35.187 15.323 6.661 1.00 0.00 O ATOM 381 CB LEU A 26 33.683 15.376 9.445 1.00 0.00 C ATOM 382 CG LEU A 26 33.877 16.418 10.547 1.00 0.00 C ATOM 383 CD1 LEU A 26 32.605 17.226 10.748 1.00 0.00 C ATOM 384 CD2 LEU A 26 34.295 15.746 11.847 1.00 0.00 C ATOM 0 H LEU A 26 31.357 15.488 8.634 1.00 0.00 H new ATOM 0 HA LEU A 26 33.678 16.951 7.983 1.00 0.00 H new ATOM 0 HB2 LEU A 26 32.895 14.690 9.756 1.00 0.00 H new ATOM 0 HB3 LEU A 26 34.599 14.792 9.359 1.00 0.00 H new ATOM 0 HG LEU A 26 34.671 17.100 10.241 1.00 0.00 H new ATOM 0 HD11 LEU A 26 32.762 17.962 11.536 1.00 0.00 H new ATOM 0 HD12 LEU A 26 32.348 17.737 9.820 1.00 0.00 H new ATOM 0 HD13 LEU A 26 31.791 16.559 11.032 1.00 0.00 H new ATOM 0 HD21 LEU A 26 34.429 16.502 12.621 1.00 0.00 H new ATOM 0 HD22 LEU A 26 33.523 15.042 12.157 1.00 0.00 H new ATOM 0 HD23 LEU A 26 35.233 15.212 11.695 1.00 0.00 H new ATOM 396 N LEU A 27 33.292 14.133 6.424 1.00 0.00 N ATOM 397 CA LEU A 27 33.834 13.272 5.379 1.00 0.00 C ATOM 398 C LEU A 27 34.059 14.055 4.090 1.00 0.00 C ATOM 399 O LEU A 27 35.049 13.845 3.389 1.00 0.00 O ATOM 400 CB LEU A 27 32.889 12.098 5.117 1.00 0.00 C ATOM 401 CG LEU A 27 33.545 10.802 4.638 1.00 0.00 C ATOM 402 CD1 LEU A 27 32.568 9.640 4.739 1.00 0.00 C ATOM 403 CD2 LEU A 27 34.047 10.956 3.210 1.00 0.00 C ATOM 0 H LEU A 27 32.325 13.930 6.678 1.00 0.00 H new ATOM 0 HA LEU A 27 34.795 12.888 5.722 1.00 0.00 H new ATOM 0 HB2 LEU A 27 32.341 11.887 6.035 1.00 0.00 H new ATOM 0 HB3 LEU A 27 32.155 12.407 4.372 1.00 0.00 H new ATOM 0 HG LEU A 27 34.398 10.589 5.282 1.00 0.00 H new ATOM 0 HD11 LEU A 27 33.052 8.726 4.394 1.00 0.00 H new ATOM 0 HD12 LEU A 27 32.256 9.516 5.776 1.00 0.00 H new ATOM 0 HD13 LEU A 27 31.695 9.844 4.119 1.00 0.00 H new ATOM 0 HD21 LEU A 27 34.511 10.025 2.885 1.00 0.00 H new ATOM 0 HD22 LEU A 27 33.210 11.193 2.554 1.00 0.00 H new ATOM 0 HD23 LEU A 27 34.781 11.761 3.167 1.00 0.00 H new ATOM 415 N ARG A 28 33.135 14.961 3.785 1.00 0.00 N ATOM 416 CA ARG A 28 33.234 15.777 2.581 1.00 0.00 C ATOM 417 C ARG A 28 33.529 17.232 2.933 1.00 0.00 C ATOM 418 O ARG A 28 32.617 18.013 3.202 1.00 0.00 O ATOM 419 CB ARG A 28 31.938 15.689 1.773 1.00 0.00 C ATOM 420 CG ARG A 28 32.110 15.028 0.415 1.00 0.00 C ATOM 421 CD ARG A 28 31.102 15.555 -0.594 1.00 0.00 C ATOM 422 NE ARG A 28 31.508 15.278 -1.969 1.00 0.00 N ATOM 423 CZ ARG A 28 30.824 15.685 -3.033 1.00 0.00 C ATOM 424 NH1 ARG A 28 29.708 16.384 -2.880 1.00 0.00 N ATOM 425 NH2 ARG A 28 31.258 15.394 -4.253 1.00 0.00 N ATOM 0 H ARG A 28 32.310 15.148 4.355 1.00 0.00 H new ATOM 0 HA ARG A 28 34.057 15.393 1.978 1.00 0.00 H new ATOM 0 HB2 ARG A 28 31.199 15.131 2.348 1.00 0.00 H new ATOM 0 HB3 ARG A 28 31.540 16.694 1.631 1.00 0.00 H new ATOM 0 HG2 ARG A 28 33.121 15.206 0.048 1.00 0.00 H new ATOM 0 HG3 ARG A 28 31.994 13.949 0.517 1.00 0.00 H new ATOM 0 HD2 ARG A 28 30.129 15.102 -0.405 1.00 0.00 H new ATOM 0 HD3 ARG A 28 30.984 16.630 -0.461 1.00 0.00 H new ATOM 0 HE ARG A 28 32.363 14.743 -2.121 1.00 0.00 H new ATOM 0 HH11 ARG A 28 29.372 16.611 -1.944 1.00 0.00 H new ATOM 0 HH12 ARG A 28 29.185 16.695 -3.698 1.00 0.00 H new ATOM 0 HH21 ARG A 28 32.117 14.858 -4.374 1.00 0.00 H new ATOM 0 HH22 ARG A 28 30.732 15.707 -5.069 1.00 0.00 H new TER 439 ARG A 28