USER MOD reduce.3.24.130724 H: found=0, std=0, add=256, rem=0, adj=5 USER MOD reduce.3.24.130724 removed 254 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 1 GLY N :NH3+ -118:sc= 0.156 (180deg=0) USER MOD Set 1.2: A 4 SER OG : rot -31:sc= 0.0633 USER MOD Single : A 5 SER OG : rot 83:sc= 0.174 USER MOD Single : A 7 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot -22:sc= 0.173 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 12.564 -10.412 11.481 1.00 0.00 N ATOM 2 CA GLY A 1 13.508 -10.404 10.376 1.00 0.00 C ATOM 3 C GLY A 1 13.170 -9.316 9.387 1.00 0.00 C ATOM 4 O GLY A 1 12.136 -8.683 9.533 1.00 0.00 O ATOM 0 H1 GLY A 1 13.068 -10.216 12.369 1.00 0.00 H new ATOM 0 H2 GLY A 1 11.840 -9.682 11.325 1.00 0.00 H new ATOM 0 H3 GLY A 1 12.107 -11.344 11.541 1.00 0.00 H new ATOM 0 HA2 GLY A 1 14.518 -10.254 10.757 1.00 0.00 H new ATOM 0 HA3 GLY A 1 13.496 -11.372 9.876 1.00 0.00 H new ATOM 8 N ILE A 2 14.035 -9.098 8.370 1.00 0.00 N ATOM 9 CA ILE A 2 13.764 -8.057 7.380 1.00 0.00 C ATOM 10 C ILE A 2 12.785 -8.609 6.370 1.00 0.00 C ATOM 11 O ILE A 2 11.809 -7.935 6.085 1.00 0.00 O ATOM 12 CB ILE A 2 15.064 -7.539 6.691 1.00 0.00 C ATOM 13 CG1 ILE A 2 16.015 -6.926 7.767 1.00 0.00 C ATOM 14 CG2 ILE A 2 14.716 -6.507 5.579 1.00 0.00 C ATOM 15 CD1 ILE A 2 17.392 -6.473 7.211 1.00 0.00 C ATOM 0 H ILE A 2 14.900 -9.618 8.224 1.00 0.00 H new ATOM 0 HA ILE A 2 13.333 -7.191 7.883 1.00 0.00 H new ATOM 0 HB ILE A 2 15.579 -8.371 6.212 1.00 0.00 H new ATOM 0 HG12 ILE A 2 15.522 -6.070 8.227 1.00 0.00 H new ATOM 0 HG13 ILE A 2 16.177 -7.662 8.555 1.00 0.00 H new ATOM 0 HG21 ILE A 2 15.634 -6.156 5.108 1.00 0.00 H new ATOM 0 HG22 ILE A 2 14.082 -6.980 4.829 1.00 0.00 H new ATOM 0 HG23 ILE A 2 14.188 -5.662 6.020 1.00 0.00 H new ATOM 0 HD11 ILE A 2 17.993 -6.059 8.021 1.00 0.00 H new ATOM 0 HD12 ILE A 2 17.909 -7.329 6.777 1.00 0.00 H new ATOM 0 HD13 ILE A 2 17.243 -5.713 6.445 1.00 0.00 H new ATOM 27 N LEU A 3 13.009 -9.819 5.806 1.00 0.00 N ATOM 28 CA LEU A 3 12.086 -10.312 4.785 1.00 0.00 C ATOM 29 C LEU A 3 10.716 -10.434 5.412 1.00 0.00 C ATOM 30 O LEU A 3 9.770 -9.929 4.831 1.00 0.00 O ATOM 31 CB LEU A 3 12.476 -11.669 4.134 1.00 0.00 C ATOM 32 CG LEU A 3 13.557 -11.549 3.015 1.00 0.00 C ATOM 33 CD1 LEU A 3 14.913 -11.013 3.551 1.00 0.00 C ATOM 34 CD2 LEU A 3 13.763 -12.928 2.326 1.00 0.00 C ATOM 0 H LEU A 3 13.786 -10.439 6.034 1.00 0.00 H new ATOM 0 HA LEU A 3 12.114 -9.589 3.970 1.00 0.00 H new ATOM 0 HB2 LEU A 3 12.844 -12.340 4.910 1.00 0.00 H new ATOM 0 HB3 LEU A 3 11.582 -12.129 3.713 1.00 0.00 H new ATOM 0 HG LEU A 3 13.190 -10.823 2.289 1.00 0.00 H new ATOM 0 HD11 LEU A 3 15.629 -10.949 2.731 1.00 0.00 H new ATOM 0 HD12 LEU A 3 14.768 -10.023 3.984 1.00 0.00 H new ATOM 0 HD13 LEU A 3 15.296 -11.690 4.315 1.00 0.00 H new ATOM 0 HD21 LEU A 3 14.519 -12.836 1.546 1.00 0.00 H new ATOM 0 HD22 LEU A 3 14.091 -13.659 3.065 1.00 0.00 H new ATOM 0 HD23 LEU A 3 12.823 -13.257 1.883 1.00 0.00 H new ATOM 46 N SER A 4 10.586 -11.089 6.589 1.00 0.00 N ATOM 47 CA SER A 4 9.266 -11.214 7.208 1.00 0.00 C ATOM 48 C SER A 4 8.552 -9.880 7.219 1.00 0.00 C ATOM 49 O SER A 4 7.365 -9.840 6.935 1.00 0.00 O ATOM 50 CB SER A 4 9.320 -11.751 8.664 1.00 0.00 C ATOM 51 OG SER A 4 9.935 -10.816 9.563 1.00 0.00 O ATOM 0 H SER A 4 11.353 -11.521 7.105 1.00 0.00 H new ATOM 0 HA SER A 4 8.724 -11.938 6.600 1.00 0.00 H new ATOM 0 HB2 SER A 4 8.309 -11.971 9.006 1.00 0.00 H new ATOM 0 HB3 SER A 4 9.874 -12.690 8.683 1.00 0.00 H new ATOM 0 HG SER A 4 10.610 -10.294 9.081 1.00 0.00 H new ATOM 57 N SER A 5 9.269 -8.776 7.537 1.00 0.00 N ATOM 58 CA SER A 5 8.627 -7.464 7.548 1.00 0.00 C ATOM 59 C SER A 5 8.285 -7.049 6.135 1.00 0.00 C ATOM 60 O SER A 5 7.164 -6.623 5.905 1.00 0.00 O ATOM 61 CB SER A 5 9.524 -6.371 8.192 1.00 0.00 C ATOM 62 OG SER A 5 9.756 -6.630 9.587 1.00 0.00 O ATOM 0 H SER A 5 10.260 -8.776 7.780 1.00 0.00 H new ATOM 0 HA SER A 5 7.724 -7.555 8.151 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.478 -6.326 7.666 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.050 -5.396 8.076 1.00 0.00 H new ATOM 0 HG SER A 5 10.491 -7.271 9.683 1.00 0.00 H new ATOM 68 N PHE A 6 9.234 -7.156 5.175 1.00 0.00 N ATOM 69 CA PHE A 6 8.947 -6.713 3.812 1.00 0.00 C ATOM 70 C PHE A 6 7.852 -7.580 3.240 1.00 0.00 C ATOM 71 O PHE A 6 6.793 -7.046 2.959 1.00 0.00 O ATOM 72 CB PHE A 6 10.177 -6.698 2.858 1.00 0.00 C ATOM 73 CG PHE A 6 10.914 -5.349 2.929 1.00 0.00 C ATOM 74 CD1 PHE A 6 11.586 -4.971 4.097 1.00 0.00 C ATOM 75 CD2 PHE A 6 10.915 -4.479 1.831 1.00 0.00 C ATOM 76 CE1 PHE A 6 12.247 -3.741 4.170 1.00 0.00 C ATOM 77 CE2 PHE A 6 11.578 -3.251 1.899 1.00 0.00 C ATOM 78 CZ PHE A 6 12.243 -2.879 3.071 1.00 0.00 C ATOM 0 H PHE A 6 10.170 -7.533 5.321 1.00 0.00 H new ATOM 0 HA PHE A 6 8.634 -5.671 3.883 1.00 0.00 H new ATOM 0 HB2 PHE A 6 10.860 -7.504 3.127 1.00 0.00 H new ATOM 0 HB3 PHE A 6 9.850 -6.885 1.835 1.00 0.00 H new ATOM 0 HD1 PHE A 6 11.594 -5.635 4.949 1.00 0.00 H new ATOM 0 HD2 PHE A 6 10.399 -4.760 0.925 1.00 0.00 H new ATOM 0 HE1 PHE A 6 12.761 -3.457 5.077 1.00 0.00 H new ATOM 0 HE2 PHE A 6 11.577 -2.589 1.046 1.00 0.00 H new ATOM 0 HZ PHE A 6 12.752 -1.928 3.126 1.00 0.00 H new ATOM 88 N LYS A 7 8.047 -8.903 3.046 1.00 0.00 N ATOM 89 CA LYS A 7 6.969 -9.691 2.449 1.00 0.00 C ATOM 90 C LYS A 7 5.692 -9.438 3.217 1.00 0.00 C ATOM 91 O LYS A 7 4.652 -9.319 2.592 1.00 0.00 O ATOM 92 CB LYS A 7 7.305 -11.205 2.284 1.00 0.00 C ATOM 93 CG LYS A 7 7.291 -12.032 3.602 1.00 0.00 C ATOM 94 CD LYS A 7 5.885 -12.599 3.953 1.00 0.00 C ATOM 95 CE LYS A 7 5.883 -13.308 5.335 1.00 0.00 C ATOM 96 NZ LYS A 7 4.552 -13.880 5.645 1.00 0.00 N ATOM 0 H LYS A 7 8.896 -9.417 3.282 1.00 0.00 H new ATOM 0 HA LYS A 7 6.833 -9.355 1.421 1.00 0.00 H new ATOM 0 HB2 LYS A 7 6.590 -11.646 1.589 1.00 0.00 H new ATOM 0 HB3 LYS A 7 8.291 -11.295 1.827 1.00 0.00 H new ATOM 0 HG2 LYS A 7 7.997 -12.858 3.513 1.00 0.00 H new ATOM 0 HG3 LYS A 7 7.637 -11.403 4.422 1.00 0.00 H new ATOM 0 HD2 LYS A 7 5.156 -11.789 3.958 1.00 0.00 H new ATOM 0 HD3 LYS A 7 5.573 -13.303 3.182 1.00 0.00 H new ATOM 0 HE2 LYS A 7 6.632 -14.100 5.341 1.00 0.00 H new ATOM 0 HE3 LYS A 7 6.165 -12.597 6.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 7 4.582 -14.347 6.574 1.00 0.00 H new ATOM 0 HZ2 LYS A 7 3.843 -13.119 5.663 1.00 0.00 H new ATOM 0 HZ3 LYS A 7 4.295 -14.576 4.916 1.00 0.00 H new ATOM 110 N GLY A 8 5.729 -9.321 4.564 1.00 0.00 N ATOM 111 CA GLY A 8 4.493 -9.076 5.303 1.00 0.00 C ATOM 112 C GLY A 8 3.803 -7.826 4.809 1.00 0.00 C ATOM 113 O GLY A 8 2.612 -7.872 4.545 1.00 0.00 O ATOM 0 H GLY A 8 6.572 -9.391 5.134 1.00 0.00 H new ATOM 0 HA2 GLY A 8 3.825 -9.931 5.195 1.00 0.00 H new ATOM 0 HA3 GLY A 8 4.714 -8.977 6.366 1.00 0.00 H new ATOM 117 N VAL A 9 4.547 -6.701 4.699 1.00 0.00 N ATOM 118 CA VAL A 9 3.940 -5.422 4.327 1.00 0.00 C ATOM 119 C VAL A 9 4.073 -5.193 2.836 1.00 0.00 C ATOM 120 O VAL A 9 3.070 -5.031 2.159 1.00 0.00 O ATOM 121 CB VAL A 9 4.598 -4.265 5.143 1.00 0.00 C ATOM 122 CG1 VAL A 9 4.040 -2.879 4.714 1.00 0.00 C ATOM 123 CG2 VAL A 9 4.383 -4.485 6.667 1.00 0.00 C ATOM 0 H VAL A 9 5.553 -6.662 4.862 1.00 0.00 H new ATOM 0 HA VAL A 9 2.877 -5.443 4.566 1.00 0.00 H new ATOM 0 HB VAL A 9 5.667 -4.276 4.932 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.519 -2.096 5.302 1.00 0.00 H new ATOM 0 HG12 VAL A 9 4.245 -2.716 3.656 1.00 0.00 H new ATOM 0 HG13 VAL A 9 2.964 -2.852 4.883 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.848 -3.670 7.221 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.315 -4.509 6.884 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.835 -5.431 6.965 1.00 0.00 H new ATOM 133 N ALA A 10 5.317 -5.154 2.311 1.00 0.00 N ATOM 134 CA ALA A 10 5.534 -4.791 0.914 1.00 0.00 C ATOM 135 C ALA A 10 4.864 -5.701 -0.094 1.00 0.00 C ATOM 136 O ALA A 10 4.722 -5.256 -1.222 1.00 0.00 O ATOM 137 CB ALA A 10 7.050 -4.748 0.577 1.00 0.00 C ATOM 0 H ALA A 10 6.167 -5.368 2.833 1.00 0.00 H new ATOM 0 HA ALA A 10 5.074 -3.807 0.825 1.00 0.00 H new ATOM 0 HB1 ALA A 10 7.182 -4.475 -0.470 1.00 0.00 H new ATOM 0 HB2 ALA A 10 7.543 -4.010 1.210 1.00 0.00 H new ATOM 0 HB3 ALA A 10 7.490 -5.729 0.755 1.00 0.00 H new ATOM 143 N LYS A 11 4.465 -6.955 0.233 1.00 0.00 N ATOM 144 CA LYS A 11 3.923 -7.836 -0.807 1.00 0.00 C ATOM 145 C LYS A 11 2.885 -7.160 -1.681 1.00 0.00 C ATOM 146 O LYS A 11 2.892 -7.421 -2.874 1.00 0.00 O ATOM 147 CB LYS A 11 3.350 -9.186 -0.281 1.00 0.00 C ATOM 148 CG LYS A 11 2.120 -9.024 0.659 1.00 0.00 C ATOM 149 CD LYS A 11 1.485 -10.380 1.088 1.00 0.00 C ATOM 150 CE LYS A 11 2.354 -11.212 2.072 1.00 0.00 C ATOM 151 NZ LYS A 11 1.686 -12.479 2.450 1.00 0.00 N ATOM 0 H LYS A 11 4.508 -7.358 1.169 1.00 0.00 H new ATOM 0 HA LYS A 11 4.800 -8.067 -1.411 1.00 0.00 H new ATOM 0 HB2 LYS A 11 3.066 -9.805 -1.132 1.00 0.00 H new ATOM 0 HB3 LYS A 11 4.136 -9.720 0.253 1.00 0.00 H new ATOM 0 HG2 LYS A 11 2.424 -8.475 1.551 1.00 0.00 H new ATOM 0 HG3 LYS A 11 1.364 -8.421 0.155 1.00 0.00 H new ATOM 0 HD2 LYS A 11 0.518 -10.184 1.552 1.00 0.00 H new ATOM 0 HD3 LYS A 11 1.295 -10.977 0.196 1.00 0.00 H new ATOM 0 HE2 LYS A 11 3.318 -11.431 1.612 1.00 0.00 H new ATOM 0 HE3 LYS A 11 2.555 -10.624 2.968 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 2.293 -13.009 3.107 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 0.778 -12.269 2.911 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 1.517 -13.050 1.597 1.00 0.00 H new ATOM 165 N GLY A 12 1.998 -6.299 -1.124 1.00 0.00 N ATOM 166 CA GLY A 12 0.969 -5.645 -1.937 1.00 0.00 C ATOM 167 C GLY A 12 1.231 -4.161 -2.031 1.00 0.00 C ATOM 168 O GLY A 12 0.288 -3.386 -1.991 1.00 0.00 O ATOM 0 H GLY A 12 1.981 -6.051 -0.135 1.00 0.00 H new ATOM 0 HA2 GLY A 12 0.955 -6.081 -2.936 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -0.014 -5.819 -1.499 1.00 0.00 H new ATOM 172 N VAL A 13 2.512 -3.747 -2.166 1.00 0.00 N ATOM 173 CA VAL A 13 2.818 -2.318 -2.219 1.00 0.00 C ATOM 174 C VAL A 13 2.295 -1.713 -3.500 1.00 0.00 C ATOM 175 O VAL A 13 1.854 -0.577 -3.457 1.00 0.00 O ATOM 176 CB VAL A 13 4.341 -2.025 -2.037 1.00 0.00 C ATOM 177 CG1 VAL A 13 5.193 -2.427 -3.274 1.00 0.00 C ATOM 178 CG2 VAL A 13 4.602 -0.536 -1.682 1.00 0.00 C ATOM 0 H VAL A 13 3.319 -4.367 -2.237 1.00 0.00 H new ATOM 0 HA VAL A 13 2.310 -1.847 -1.377 1.00 0.00 H new ATOM 0 HB VAL A 13 4.658 -2.651 -1.203 1.00 0.00 H new ATOM 0 HG11 VAL A 13 6.241 -2.198 -3.084 1.00 0.00 H new ATOM 0 HG12 VAL A 13 5.083 -3.495 -3.460 1.00 0.00 H new ATOM 0 HG13 VAL A 13 4.853 -1.870 -4.147 1.00 0.00 H new ATOM 0 HG21 VAL A 13 5.673 -0.373 -1.564 1.00 0.00 H new ATOM 0 HG22 VAL A 13 4.224 0.100 -2.482 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.092 -0.289 -0.751 1.00 0.00 H new ATOM 188 N ALA A 14 2.334 -2.430 -4.647 1.00 0.00 N ATOM 189 CA ALA A 14 1.937 -1.819 -5.917 1.00 0.00 C ATOM 190 C ALA A 14 0.665 -1.012 -5.775 1.00 0.00 C ATOM 191 O ALA A 14 0.654 0.148 -6.159 1.00 0.00 O ATOM 192 CB ALA A 14 1.733 -2.884 -7.027 1.00 0.00 C ATOM 0 H ALA A 14 2.629 -3.404 -4.711 1.00 0.00 H new ATOM 0 HA ALA A 14 2.753 -1.155 -6.203 1.00 0.00 H new ATOM 0 HB1 ALA A 14 1.439 -2.392 -7.954 1.00 0.00 H new ATOM 0 HB2 ALA A 14 2.664 -3.428 -7.185 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.952 -3.581 -6.723 1.00 0.00 H new ATOM 198 N LYS A 15 -0.414 -1.609 -5.221 1.00 0.00 N ATOM 199 CA LYS A 15 -1.664 -0.868 -5.055 1.00 0.00 C ATOM 200 C LYS A 15 -1.628 -0.053 -3.782 1.00 0.00 C ATOM 201 O LYS A 15 -2.001 1.109 -3.802 1.00 0.00 O ATOM 202 CB LYS A 15 -2.894 -1.815 -4.957 1.00 0.00 C ATOM 203 CG LYS A 15 -3.069 -2.705 -6.219 1.00 0.00 C ATOM 204 CD LYS A 15 -4.345 -3.584 -6.098 1.00 0.00 C ATOM 205 CE LYS A 15 -4.585 -4.499 -7.332 1.00 0.00 C ATOM 206 NZ LYS A 15 -3.574 -5.574 -7.476 1.00 0.00 N ATOM 0 H LYS A 15 -0.438 -2.574 -4.893 1.00 0.00 H new ATOM 0 HA LYS A 15 -1.761 -0.229 -5.933 1.00 0.00 H new ATOM 0 HB2 LYS A 15 -2.787 -2.453 -4.080 1.00 0.00 H new ATOM 0 HB3 LYS A 15 -3.795 -1.219 -4.810 1.00 0.00 H new ATOM 0 HG2 LYS A 15 -3.137 -2.076 -7.107 1.00 0.00 H new ATOM 0 HG3 LYS A 15 -2.193 -3.342 -6.346 1.00 0.00 H new ATOM 0 HD2 LYS A 15 -4.266 -4.204 -5.205 1.00 0.00 H new ATOM 0 HD3 LYS A 15 -5.211 -2.937 -5.961 1.00 0.00 H new ATOM 0 HE2 LYS A 15 -5.574 -4.950 -7.253 1.00 0.00 H new ATOM 0 HE3 LYS A 15 -4.584 -3.887 -8.234 1.00 0.00 H new ATOM 0 HZ1 LYS A 15 -3.793 -6.146 -8.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 15 -2.630 -5.151 -7.581 1.00 0.00 H new ATOM 0 HZ3 LYS A 15 -3.589 -6.180 -6.631 1.00 0.00 H new ATOM 220 N ASP A 16 -1.212 -0.667 -2.651 1.00 0.00 N ATOM 221 CA ASP A 16 -1.402 -0.020 -1.353 1.00 0.00 C ATOM 222 C ASP A 16 -0.585 1.248 -1.223 1.00 0.00 C ATOM 223 O ASP A 16 -1.015 2.131 -0.498 1.00 0.00 O ATOM 224 CB ASP A 16 -1.095 -1.011 -0.195 1.00 0.00 C ATOM 225 CG ASP A 16 -1.706 -0.630 1.130 1.00 0.00 C ATOM 226 OD1 ASP A 16 -2.367 0.438 1.226 1.00 0.00 O ATOM 227 OD2 ASP A 16 -1.538 -1.422 2.097 1.00 0.00 O ATOM 0 H ASP A 16 -0.758 -1.580 -2.618 1.00 0.00 H new ATOM 0 HA ASP A 16 -2.450 0.273 -1.284 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -1.454 -2.001 -0.476 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -0.014 -1.086 -0.075 1.00 0.00 H new ATOM 232 N LEU A 17 0.576 1.376 -1.910 1.00 0.00 N ATOM 233 CA LEU A 17 1.364 2.611 -1.811 1.00 0.00 C ATOM 234 C LEU A 17 0.443 3.774 -2.100 1.00 0.00 C ATOM 235 O LEU A 17 0.360 4.701 -1.308 1.00 0.00 O ATOM 236 CB LEU A 17 2.571 2.701 -2.804 1.00 0.00 C ATOM 237 CG LEU A 17 3.879 3.265 -2.171 1.00 0.00 C ATOM 238 CD1 LEU A 17 5.036 3.246 -3.211 1.00 0.00 C ATOM 239 CD2 LEU A 17 3.681 4.711 -1.640 1.00 0.00 C ATOM 0 H LEU A 17 0.972 0.659 -2.518 1.00 0.00 H new ATOM 0 HA LEU A 17 1.786 2.627 -0.806 1.00 0.00 H new ATOM 0 HB2 LEU A 17 2.773 1.707 -3.203 1.00 0.00 H new ATOM 0 HB3 LEU A 17 2.287 3.331 -3.647 1.00 0.00 H new ATOM 0 HG LEU A 17 4.136 2.624 -1.328 1.00 0.00 H new ATOM 0 HD11 LEU A 17 5.943 3.643 -2.754 1.00 0.00 H new ATOM 0 HD12 LEU A 17 5.213 2.222 -3.539 1.00 0.00 H new ATOM 0 HD13 LEU A 17 4.764 3.860 -4.069 1.00 0.00 H new ATOM 0 HD21 LEU A 17 4.614 5.070 -1.206 1.00 0.00 H new ATOM 0 HD22 LEU A 17 3.388 5.364 -2.462 1.00 0.00 H new ATOM 0 HD23 LEU A 17 2.901 4.715 -0.878 1.00 0.00 H new ATOM 251 N ALA A 18 -0.266 3.715 -3.251 1.00 0.00 N ATOM 252 CA ALA A 18 -1.197 4.786 -3.590 1.00 0.00 C ATOM 253 C ALA A 18 -2.282 4.840 -2.539 1.00 0.00 C ATOM 254 O ALA A 18 -2.680 5.927 -2.157 1.00 0.00 O ATOM 255 CB ALA A 18 -1.821 4.567 -4.990 1.00 0.00 C ATOM 0 H ALA A 18 -0.207 2.959 -3.933 1.00 0.00 H new ATOM 0 HA ALA A 18 -0.654 5.731 -3.616 1.00 0.00 H new ATOM 0 HB1 ALA A 18 -2.510 5.382 -5.213 1.00 0.00 H new ATOM 0 HB2 ALA A 18 -1.031 4.544 -5.741 1.00 0.00 H new ATOM 0 HB3 ALA A 18 -2.362 3.621 -5.003 1.00 0.00 H new ATOM 261 N GLY A 19 -2.765 3.678 -2.044 1.00 0.00 N ATOM 262 CA GLY A 19 -3.735 3.701 -0.952 1.00 0.00 C ATOM 263 C GLY A 19 -3.299 4.606 0.179 1.00 0.00 C ATOM 264 O GLY A 19 -4.165 5.234 0.768 1.00 0.00 O ATOM 0 H GLY A 19 -2.504 2.749 -2.376 1.00 0.00 H new ATOM 0 HA2 GLY A 19 -4.700 4.036 -1.332 1.00 0.00 H new ATOM 0 HA3 GLY A 19 -3.876 2.689 -0.572 1.00 0.00 H new ATOM 268 N LYS A 20 -1.988 4.692 0.514 1.00 0.00 N ATOM 269 CA LYS A 20 -1.558 5.597 1.584 1.00 0.00 C ATOM 270 C LYS A 20 -1.428 7.006 1.045 1.00 0.00 C ATOM 271 O LYS A 20 -2.089 7.899 1.553 1.00 0.00 O ATOM 272 CB LYS A 20 -0.192 5.232 2.240 1.00 0.00 C ATOM 273 CG LYS A 20 -0.266 4.065 3.265 1.00 0.00 C ATOM 274 CD LYS A 20 -0.511 2.684 2.602 1.00 0.00 C ATOM 275 CE LYS A 20 -0.514 1.528 3.643 1.00 0.00 C ATOM 276 NZ LYS A 20 -1.809 1.401 4.353 1.00 0.00 N ATOM 0 H LYS A 20 -1.239 4.161 0.070 1.00 0.00 H new ATOM 0 HA LYS A 20 -2.328 5.506 2.350 1.00 0.00 H new ATOM 0 HB2 LYS A 20 0.515 4.966 1.455 1.00 0.00 H new ATOM 0 HB3 LYS A 20 0.205 6.115 2.741 1.00 0.00 H new ATOM 0 HG2 LYS A 20 0.664 4.029 3.832 1.00 0.00 H new ATOM 0 HG3 LYS A 20 -1.066 4.266 3.977 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -1.465 2.699 2.075 1.00 0.00 H new ATOM 0 HD3 LYS A 20 0.262 2.498 1.856 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -0.288 0.589 3.138 1.00 0.00 H new ATOM 0 HE3 LYS A 20 0.280 1.698 4.371 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.756 0.617 5.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -2.016 2.286 4.859 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -2.565 1.211 3.665 1.00 0.00 H new ATOM 290 N LEU A 21 -0.555 7.240 0.038 1.00 0.00 N ATOM 291 CA LEU A 21 -0.273 8.616 -0.371 1.00 0.00 C ATOM 292 C LEU A 21 -1.542 9.256 -0.880 1.00 0.00 C ATOM 293 O LEU A 21 -1.836 10.379 -0.502 1.00 0.00 O ATOM 294 CB LEU A 21 0.820 8.731 -1.473 1.00 0.00 C ATOM 295 CG LEU A 21 2.219 8.166 -1.076 1.00 0.00 C ATOM 296 CD1 LEU A 21 3.215 8.370 -2.253 1.00 0.00 C ATOM 297 CD2 LEU A 21 2.793 8.809 0.218 1.00 0.00 C ATOM 0 H LEU A 21 -0.056 6.519 -0.483 1.00 0.00 H new ATOM 0 HA LEU A 21 0.109 9.127 0.513 1.00 0.00 H new ATOM 0 HB2 LEU A 21 0.473 8.207 -2.364 1.00 0.00 H new ATOM 0 HB3 LEU A 21 0.932 9.781 -1.744 1.00 0.00 H new ATOM 0 HG LEU A 21 2.087 7.105 -0.867 1.00 0.00 H new ATOM 0 HD11 LEU A 21 4.192 7.975 -1.975 1.00 0.00 H new ATOM 0 HD12 LEU A 21 2.849 7.845 -3.135 1.00 0.00 H new ATOM 0 HD13 LEU A 21 3.303 9.434 -2.475 1.00 0.00 H new ATOM 0 HD21 LEU A 21 3.767 8.373 0.440 1.00 0.00 H new ATOM 0 HD22 LEU A 21 2.901 9.884 0.073 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.114 8.621 1.050 1.00 0.00 H new ATOM 309 N LEU A 22 -2.304 8.536 -1.732 1.00 0.00 N ATOM 310 CA LEU A 22 -3.562 9.059 -2.254 1.00 0.00 C ATOM 311 C LEU A 22 -4.706 8.471 -1.459 1.00 0.00 C ATOM 312 O LEU A 22 -5.674 8.020 -2.050 1.00 0.00 O ATOM 313 CB LEU A 22 -3.660 8.730 -3.771 1.00 0.00 C ATOM 314 CG LEU A 22 -2.404 9.143 -4.597 1.00 0.00 C ATOM 315 CD1 LEU A 22 -2.632 8.813 -6.099 1.00 0.00 C ATOM 316 CD2 LEU A 22 -2.062 10.650 -4.431 1.00 0.00 C ATOM 0 H LEU A 22 -2.064 7.602 -2.064 1.00 0.00 H new ATOM 0 HA LEU A 22 -3.610 10.143 -2.150 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.823 7.659 -3.889 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -4.534 9.233 -4.185 1.00 0.00 H new ATOM 0 HG LEU A 22 -1.557 8.573 -4.216 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -1.752 9.103 -6.673 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.804 7.743 -6.214 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.500 9.361 -6.464 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -1.180 10.891 -5.025 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -2.904 11.254 -4.770 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -1.862 10.864 -3.381 1.00 0.00 H new ATOM 328 N GLU A 23 -4.630 8.474 -0.107 1.00 0.00 N ATOM 329 CA GLU A 23 -5.750 7.965 0.681 1.00 0.00 C ATOM 330 C GLU A 23 -6.941 8.857 0.426 1.00 0.00 C ATOM 331 O GLU A 23 -8.017 8.351 0.154 1.00 0.00 O ATOM 332 CB GLU A 23 -5.429 7.910 2.202 1.00 0.00 C ATOM 333 CG GLU A 23 -6.571 7.250 3.018 1.00 0.00 C ATOM 334 CD GLU A 23 -6.221 7.241 4.484 1.00 0.00 C ATOM 335 OE1 GLU A 23 -5.331 6.437 4.876 1.00 0.00 O ATOM 336 OE2 GLU A 23 -6.827 8.034 5.255 1.00 0.00 O ATOM 0 H GLU A 23 -3.833 8.811 0.433 1.00 0.00 H new ATOM 0 HA GLU A 23 -5.959 6.940 0.375 1.00 0.00 H new ATOM 0 HB2 GLU A 23 -4.505 7.353 2.357 1.00 0.00 H new ATOM 0 HB3 GLU A 23 -5.257 8.921 2.572 1.00 0.00 H new ATOM 0 HG2 GLU A 23 -7.502 7.795 2.862 1.00 0.00 H new ATOM 0 HG3 GLU A 23 -6.736 6.231 2.669 1.00 0.00 H new ATOM 343 N THR A 24 -6.745 10.193 0.503 1.00 0.00 N ATOM 344 CA THR A 24 -7.850 11.131 0.300 1.00 0.00 C ATOM 345 C THR A 24 -8.715 10.833 -0.906 1.00 0.00 C ATOM 346 O THR A 24 -9.874 11.216 -0.859 1.00 0.00 O ATOM 347 CB THR A 24 -7.339 12.596 0.186 1.00 0.00 C ATOM 348 OG1 THR A 24 -8.483 13.470 0.158 1.00 0.00 O ATOM 349 CG2 THR A 24 -6.469 12.813 -1.083 1.00 0.00 C ATOM 0 H THR A 24 -5.845 10.631 0.701 1.00 0.00 H new ATOM 0 HA THR A 24 -8.471 11.005 1.187 1.00 0.00 H new ATOM 0 HB THR A 24 -6.705 12.816 1.045 1.00 0.00 H new ATOM 0 HG1 THR A 24 -9.271 12.968 -0.138 1.00 0.00 H new ATOM 0 HG21 THR A 24 -6.134 13.850 -1.122 1.00 0.00 H new ATOM 0 HG22 THR A 24 -5.602 12.153 -1.047 1.00 0.00 H new ATOM 0 HG23 THR A 24 -7.059 12.589 -1.972 1.00 0.00 H new ATOM 357 N LEU A 25 -8.194 10.184 -1.980 1.00 0.00 N ATOM 358 CA LEU A 25 -9.001 9.941 -3.184 1.00 0.00 C ATOM 359 C LEU A 25 -8.956 8.496 -3.648 1.00 0.00 C ATOM 360 O LEU A 25 -10.020 7.955 -3.906 1.00 0.00 O ATOM 361 CB LEU A 25 -8.685 11.007 -4.278 1.00 0.00 C ATOM 362 CG LEU A 25 -7.260 10.949 -4.910 1.00 0.00 C ATOM 363 CD1 LEU A 25 -7.208 9.999 -6.143 1.00 0.00 C ATOM 364 CD2 LEU A 25 -6.789 12.363 -5.357 1.00 0.00 C ATOM 0 H LEU A 25 -7.239 9.830 -2.029 1.00 0.00 H new ATOM 0 HA LEU A 25 -10.052 10.080 -2.931 1.00 0.00 H new ATOM 0 HB2 LEU A 25 -9.418 10.904 -5.078 1.00 0.00 H new ATOM 0 HB3 LEU A 25 -8.826 11.996 -3.842 1.00 0.00 H new ATOM 0 HG LEU A 25 -6.597 10.563 -4.136 1.00 0.00 H new ATOM 0 HD11 LEU A 25 -6.198 9.989 -6.552 1.00 0.00 H new ATOM 0 HD12 LEU A 25 -7.486 8.990 -5.837 1.00 0.00 H new ATOM 0 HD13 LEU A 25 -7.904 10.352 -6.904 1.00 0.00 H new ATOM 0 HD21 LEU A 25 -5.793 12.293 -5.794 1.00 0.00 H new ATOM 0 HD22 LEU A 25 -7.483 12.760 -6.097 1.00 0.00 H new ATOM 0 HD23 LEU A 25 -6.761 13.027 -4.493 1.00 0.00 H new ATOM 376 N LYS A 26 -7.793 7.812 -3.775 1.00 0.00 N ATOM 377 CA LYS A 26 -7.833 6.423 -4.232 1.00 0.00 C ATOM 378 C LYS A 26 -8.551 5.592 -3.198 1.00 0.00 C ATOM 379 O LYS A 26 -9.504 4.920 -3.557 1.00 0.00 O ATOM 380 CB LYS A 26 -6.448 5.769 -4.485 1.00 0.00 C ATOM 381 CG LYS A 26 -5.716 6.299 -5.750 1.00 0.00 C ATOM 382 CD LYS A 26 -6.440 5.958 -7.085 1.00 0.00 C ATOM 383 CE LYS A 26 -5.515 6.110 -8.328 1.00 0.00 C ATOM 384 NZ LYS A 26 -4.530 5.010 -8.472 1.00 0.00 N ATOM 0 H LYS A 26 -6.865 8.185 -3.576 1.00 0.00 H new ATOM 0 HA LYS A 26 -8.344 6.449 -5.194 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.814 5.938 -3.614 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.579 4.691 -4.579 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.611 7.381 -5.671 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.709 5.882 -5.777 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.814 4.935 -7.039 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -7.306 6.610 -7.200 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -6.131 6.155 -9.226 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.981 7.058 -8.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.948 5.174 -9.318 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.918 4.979 -7.631 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -5.032 4.104 -8.568 1.00 0.00 H new ATOM 398 N CYS A 27 -8.114 5.610 -1.919 1.00 0.00 N ATOM 399 CA CYS A 27 -8.739 4.722 -0.942 1.00 0.00 C ATOM 400 C CYS A 27 -10.239 4.906 -0.938 1.00 0.00 C ATOM 401 O CYS A 27 -10.945 3.925 -0.776 1.00 0.00 O ATOM 402 CB CYS A 27 -8.205 4.907 0.498 1.00 0.00 C ATOM 403 SG CYS A 27 -8.954 3.650 1.587 1.00 0.00 S ATOM 0 H CYS A 27 -7.366 6.203 -1.561 1.00 0.00 H new ATOM 0 HA CYS A 27 -8.478 3.712 -1.257 1.00 0.00 H new ATOM 0 HB2 CYS A 27 -7.119 4.814 0.510 1.00 0.00 H new ATOM 0 HB3 CYS A 27 -8.443 5.907 0.861 1.00 0.00 H new ATOM 408 N LYS A 28 -10.749 6.144 -1.124 1.00 0.00 N ATOM 409 CA LYS A 28 -12.198 6.327 -1.194 1.00 0.00 C ATOM 410 C LYS A 28 -12.708 5.638 -2.442 1.00 0.00 C ATOM 411 O LYS A 28 -13.685 4.910 -2.358 1.00 0.00 O ATOM 412 CB LYS A 28 -12.628 7.823 -1.235 1.00 0.00 C ATOM 413 CG LYS A 28 -12.614 8.515 0.160 1.00 0.00 C ATOM 414 CD LYS A 28 -11.218 8.506 0.840 1.00 0.00 C ATOM 415 CE LYS A 28 -11.149 9.392 2.115 1.00 0.00 C ATOM 416 NZ LYS A 28 -12.102 8.975 3.171 1.00 0.00 N ATOM 0 H LYS A 28 -10.196 6.995 -1.224 1.00 0.00 H new ATOM 0 HA LYS A 28 -12.625 5.897 -0.288 1.00 0.00 H new ATOM 0 HB2 LYS A 28 -11.963 8.365 -1.907 1.00 0.00 H new ATOM 0 HB3 LYS A 28 -13.631 7.892 -1.656 1.00 0.00 H new ATOM 0 HG2 LYS A 28 -12.949 9.546 0.049 1.00 0.00 H new ATOM 0 HG3 LYS A 28 -13.331 8.016 0.812 1.00 0.00 H new ATOM 0 HD2 LYS A 28 -10.957 7.481 1.104 1.00 0.00 H new ATOM 0 HD3 LYS A 28 -10.471 8.851 0.125 1.00 0.00 H new ATOM 0 HE2 LYS A 28 -10.136 9.361 2.516 1.00 0.00 H new ATOM 0 HE3 LYS A 28 -11.351 10.427 1.841 1.00 0.00 H new ATOM 0 HZ1 LYS A 28 -12.006 9.605 3.993 1.00 0.00 H new ATOM 0 HZ2 LYS A 28 -13.073 9.030 2.804 1.00 0.00 H new ATOM 0 HZ3 LYS A 28 -11.896 7.997 3.458 1.00 0.00 H new ATOM 430 N ILE A 29 -12.064 5.860 -3.610 1.00 0.00 N ATOM 431 CA ILE A 29 -12.572 5.280 -4.853 1.00 0.00 C ATOM 432 C ILE A 29 -12.490 3.770 -4.768 1.00 0.00 C ATOM 433 O ILE A 29 -13.528 3.126 -4.765 1.00 0.00 O ATOM 434 CB ILE A 29 -11.848 5.853 -6.114 1.00 0.00 C ATOM 435 CG1 ILE A 29 -12.188 7.367 -6.293 1.00 0.00 C ATOM 436 CG2 ILE A 29 -12.223 5.037 -7.385 1.00 0.00 C ATOM 437 CD1 ILE A 29 -11.181 8.123 -7.205 1.00 0.00 C ATOM 0 H ILE A 29 -11.218 6.421 -3.709 1.00 0.00 H new ATOM 0 HA ILE A 29 -13.618 5.563 -4.973 1.00 0.00 H new ATOM 0 HB ILE A 29 -10.772 5.762 -5.969 1.00 0.00 H new ATOM 0 HG12 ILE A 29 -13.189 7.459 -6.715 1.00 0.00 H new ATOM 0 HG13 ILE A 29 -12.209 7.845 -5.314 1.00 0.00 H new ATOM 0 HG21 ILE A 29 -11.707 5.454 -8.250 1.00 0.00 H new ATOM 0 HG22 ILE A 29 -11.925 3.997 -7.251 1.00 0.00 H new ATOM 0 HG23 ILE A 29 -13.300 5.088 -7.545 1.00 0.00 H new ATOM 0 HD11 ILE A 29 -11.477 9.169 -7.286 1.00 0.00 H new ATOM 0 HD12 ILE A 29 -10.182 8.061 -6.773 1.00 0.00 H new ATOM 0 HD13 ILE A 29 -11.177 7.670 -8.196 1.00 0.00 H new ATOM 449 N THR A 30 -11.276 3.174 -4.708 1.00 0.00 N ATOM 450 CA THR A 30 -11.182 1.713 -4.689 1.00 0.00 C ATOM 451 C THR A 30 -11.808 1.124 -3.445 1.00 0.00 C ATOM 452 O THR A 30 -12.204 -0.030 -3.496 1.00 0.00 O ATOM 453 CB THR A 30 -9.725 1.188 -4.854 1.00 0.00 C ATOM 454 OG1 THR A 30 -9.730 -0.212 -5.184 1.00 0.00 O ATOM 455 CG2 THR A 30 -8.833 1.425 -3.605 1.00 0.00 C ATOM 0 H THR A 30 -10.384 3.668 -4.673 1.00 0.00 H new ATOM 0 HA THR A 30 -11.747 1.378 -5.559 1.00 0.00 H new ATOM 0 HB THR A 30 -9.289 1.767 -5.668 1.00 0.00 H new ATOM 0 HG1 THR A 30 -8.808 -0.527 -5.286 1.00 0.00 H new ATOM 0 HG21 THR A 30 -7.833 1.034 -3.793 1.00 0.00 H new ATOM 0 HG22 THR A 30 -8.772 2.494 -3.399 1.00 0.00 H new ATOM 0 HG23 THR A 30 -9.267 0.914 -2.746 1.00 0.00 H new ATOM 463 N GLY A 31 -11.901 1.872 -2.321 1.00 0.00 N ATOM 464 CA GLY A 31 -12.431 1.286 -1.092 1.00 0.00 C ATOM 465 C GLY A 31 -11.340 0.463 -0.452 1.00 0.00 C ATOM 466 O GLY A 31 -11.538 -0.721 -0.227 1.00 0.00 O ATOM 0 H GLY A 31 -11.623 2.851 -2.250 1.00 0.00 H new ATOM 0 HA2 GLY A 31 -12.765 2.069 -0.411 1.00 0.00 H new ATOM 0 HA3 GLY A 31 -13.298 0.663 -1.311 1.00 0.00 H new ATOM 470 N CYS A 32 -10.172 1.083 -0.159 1.00 0.00 N ATOM 471 CA CYS A 32 -9.061 0.330 0.420 1.00 0.00 C ATOM 472 C CYS A 32 -9.394 -0.114 1.817 1.00 0.00 C ATOM 473 O CYS A 32 -10.288 0.429 2.447 1.00 0.00 O ATOM 474 CB CYS A 32 -7.703 1.091 0.419 1.00 0.00 C ATOM 475 SG CYS A 32 -7.485 2.262 1.806 1.00 0.00 S ATOM 0 H CYS A 32 -9.988 2.074 -0.313 1.00 0.00 H new ATOM 0 HA CYS A 32 -8.928 -0.535 -0.230 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -6.893 0.362 0.446 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -7.609 1.638 -0.519 1.00 0.00 H new