USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=2 USER MOD reduce.3.24.130724 removed 199 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 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 3 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0334) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LYS A 2 3.325 16.900 7.107 1.00 0.00 N ATOM 26 CA LYS A 2 3.566 15.443 7.237 1.00 0.00 C ATOM 27 C LYS A 2 2.383 14.548 6.836 1.00 0.00 C ATOM 28 O LYS A 2 2.581 13.538 6.166 1.00 0.00 O ATOM 29 CB LYS A 2 4.059 15.109 8.663 1.00 0.00 C ATOM 30 CG LYS A 2 3.163 15.640 9.806 1.00 0.00 C ATOM 31 CD LYS A 2 3.114 14.708 11.026 1.00 0.00 C ATOM 32 CE LYS A 2 2.312 13.426 10.730 1.00 0.00 C ATOM 33 NZ LYS A 2 1.100 13.302 11.588 1.00 0.00 N ATOM 0 HA LYS A 2 4.343 15.210 6.509 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.140 14.026 8.759 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.062 15.516 8.789 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.528 16.618 10.120 1.00 0.00 H new ATOM 0 HG3 LYS A 2 2.151 15.784 9.427 1.00 0.00 H new ATOM 0 HD2 LYS A 2 4.129 14.442 11.322 1.00 0.00 H new ATOM 0 HD3 LYS A 2 2.663 15.233 11.868 1.00 0.00 H new ATOM 0 HE2 LYS A 2 2.013 13.422 9.682 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.952 12.557 10.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 0.595 12.424 11.351 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 1.384 13.279 12.588 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 0.474 14.116 11.425 1.00 0.00 H new ATOM 47 N LYS A 3 1.151 14.926 7.198 1.00 0.00 N ATOM 48 CA LYS A 3 -0.090 14.193 6.876 1.00 0.00 C ATOM 49 C LYS A 3 -0.305 14.004 5.365 1.00 0.00 C ATOM 50 O LYS A 3 -0.711 12.926 4.934 1.00 0.00 O ATOM 51 CB LYS A 3 -1.283 14.860 7.589 1.00 0.00 C ATOM 52 CG LYS A 3 -1.688 16.234 7.022 1.00 0.00 C ATOM 53 CD LYS A 3 -2.503 17.046 8.038 1.00 0.00 C ATOM 54 CE LYS A 3 -2.988 18.359 7.410 1.00 0.00 C ATOM 55 NZ LYS A 3 -3.769 19.173 8.380 1.00 0.00 N ATOM 0 H LYS A 3 0.980 15.774 7.739 1.00 0.00 H new ATOM 0 HA LYS A 3 0.003 13.176 7.257 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -2.142 14.192 7.532 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.039 14.976 8.645 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.794 16.791 6.743 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.273 16.095 6.113 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -3.358 16.461 8.378 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -1.893 17.259 8.916 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.131 18.934 7.059 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -3.604 18.140 6.538 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -4.081 20.053 7.922 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -4.600 18.633 8.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.172 19.402 9.200 1.00 0.00 H new ATOM 69 N LEU A 4 0.032 15.018 4.559 1.00 0.00 N ATOM 70 CA LEU A 4 -0.012 14.953 3.094 1.00 0.00 C ATOM 71 C LEU A 4 1.087 14.036 2.542 1.00 0.00 C ATOM 72 O LEU A 4 0.817 13.228 1.657 1.00 0.00 O ATOM 73 CB LEU A 4 0.100 16.369 2.480 1.00 0.00 C ATOM 74 CG LEU A 4 -1.209 16.967 1.929 1.00 0.00 C ATOM 75 CD1 LEU A 4 -1.812 16.120 0.804 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.254 17.182 3.024 1.00 0.00 C ATOM 0 H LEU A 4 0.348 15.921 4.913 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.975 14.528 2.810 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.494 17.044 3.240 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.831 16.337 1.672 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.933 17.938 1.517 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.732 16.585 0.451 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -1.102 16.051 -0.020 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.031 15.120 1.179 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.158 17.605 2.586 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.491 16.227 3.494 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.859 17.867 3.774 1.00 0.00 H new ATOM 88 N PHE A 5 2.308 14.110 3.085 1.00 0.00 N ATOM 89 CA PHE A 5 3.392 13.201 2.701 1.00 0.00 C ATOM 90 C PHE A 5 3.001 11.735 2.933 1.00 0.00 C ATOM 91 O PHE A 5 3.069 10.934 2.000 1.00 0.00 O ATOM 92 CB PHE A 5 4.692 13.565 3.431 1.00 0.00 C ATOM 93 CG PHE A 5 5.886 12.754 2.964 1.00 0.00 C ATOM 94 CD1 PHE A 5 6.525 13.083 1.753 1.00 0.00 C ATOM 95 CD2 PHE A 5 6.350 11.659 3.720 1.00 0.00 C ATOM 96 CE1 PHE A 5 7.631 12.337 1.310 1.00 0.00 C ATOM 97 CE2 PHE A 5 7.464 10.919 3.283 1.00 0.00 C ATOM 98 CZ PHE A 5 8.106 11.260 2.079 1.00 0.00 C ATOM 0 H PHE A 5 2.570 14.794 3.795 1.00 0.00 H new ATOM 0 HA PHE A 5 3.569 13.319 1.632 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.900 14.625 3.283 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.555 13.414 4.502 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.164 13.912 1.162 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.849 11.387 4.637 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.116 12.591 0.379 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.826 10.089 3.872 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.964 10.695 1.745 1.00 0.00 H new ATOM 108 N ILE A 6 2.523 11.399 4.140 1.00 0.00 N ATOM 109 CA ILE A 6 2.031 10.058 4.512 1.00 0.00 C ATOM 110 C ILE A 6 0.915 9.589 3.558 1.00 0.00 C ATOM 111 O ILE A 6 0.942 8.446 3.103 1.00 0.00 O ATOM 112 CB ILE A 6 1.615 10.012 6.002 1.00 0.00 C ATOM 113 CG1 ILE A 6 2.838 10.281 6.915 1.00 0.00 C ATOM 114 CG2 ILE A 6 1.016 8.637 6.363 1.00 0.00 C ATOM 115 CD1 ILE A 6 2.460 10.643 8.357 1.00 0.00 C ATOM 0 H ILE A 6 2.465 12.068 4.907 1.00 0.00 H new ATOM 0 HA ILE A 6 2.848 9.346 4.398 1.00 0.00 H new ATOM 0 HB ILE A 6 0.863 10.785 6.159 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.474 9.396 6.926 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.428 11.092 6.488 1.00 0.00 H new ATOM 0 HG21 ILE A 6 0.731 8.629 7.415 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.136 8.451 5.747 1.00 0.00 H new ATOM 0 HG23 ILE A 6 1.757 7.858 6.182 1.00 0.00 H new ATOM 0 HD11 ILE A 6 3.366 10.818 8.938 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.849 11.546 8.357 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.896 9.823 8.802 1.00 0.00 H new ATOM 127 N MET A 7 -0.036 10.463 3.201 1.00 0.00 N ATOM 128 CA MET A 7 -1.092 10.168 2.216 1.00 0.00 C ATOM 129 C MET A 7 -0.521 9.775 0.839 1.00 0.00 C ATOM 130 O MET A 7 -0.959 8.777 0.262 1.00 0.00 O ATOM 131 CB MET A 7 -2.041 11.373 2.081 1.00 0.00 C ATOM 132 CG MET A 7 -3.144 11.392 3.145 1.00 0.00 C ATOM 133 SD MET A 7 -4.740 10.763 2.548 1.00 0.00 S ATOM 134 CE MET A 7 -5.774 11.076 4.005 1.00 0.00 C ATOM 0 H MET A 7 -0.097 11.404 3.590 1.00 0.00 H new ATOM 0 HA MET A 7 -1.649 9.307 2.586 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.462 12.294 2.150 1.00 0.00 H new ATOM 0 HB3 MET A 7 -2.499 11.358 1.092 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.824 10.795 3.999 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.276 12.414 3.502 1.00 0.00 H new ATOM 0 HE1 MET A 7 -6.793 10.745 3.806 1.00 0.00 H new ATOM 0 HE2 MET A 7 -5.375 10.528 4.859 1.00 0.00 H new ATOM 0 HE3 MET A 7 -5.776 12.143 4.228 1.00 0.00 H new ATOM 144 N ILE A 8 0.460 10.520 0.312 1.00 0.00 N ATOM 145 CA ILE A 8 1.095 10.246 -0.993 1.00 0.00 C ATOM 146 C ILE A 8 1.902 8.940 -0.952 1.00 0.00 C ATOM 147 O ILE A 8 1.668 8.043 -1.767 1.00 0.00 O ATOM 148 CB ILE A 8 1.988 11.429 -1.444 1.00 0.00 C ATOM 149 CG1 ILE A 8 1.148 12.714 -1.621 1.00 0.00 C ATOM 150 CG2 ILE A 8 2.705 11.105 -2.771 1.00 0.00 C ATOM 151 CD1 ILE A 8 1.987 13.997 -1.683 1.00 0.00 C ATOM 0 H ILE A 8 0.842 11.340 0.782 1.00 0.00 H new ATOM 0 HA ILE A 8 0.298 10.129 -1.727 1.00 0.00 H new ATOM 0 HB ILE A 8 2.734 11.591 -0.666 1.00 0.00 H new ATOM 0 HG12 ILE A 8 0.561 12.630 -2.535 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.442 12.792 -0.795 1.00 0.00 H new ATOM 0 HG21 ILE A 8 3.325 11.952 -3.066 1.00 0.00 H new ATOM 0 HG22 ILE A 8 3.333 10.224 -2.640 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.964 10.911 -3.547 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.329 14.857 -1.808 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.554 14.106 -0.759 1.00 0.00 H new ATOM 0 HD13 ILE A 8 2.675 13.941 -2.527 1.00 0.00 H new ATOM 163 N VAL A 9 2.826 8.801 0.007 1.00 0.00 N ATOM 164 CA VAL A 9 3.671 7.591 0.132 1.00 0.00 C ATOM 165 C VAL A 9 2.855 6.338 0.458 1.00 0.00 C ATOM 166 O VAL A 9 3.264 5.238 0.097 1.00 0.00 O ATOM 167 CB VAL A 9 4.836 7.748 1.130 1.00 0.00 C ATOM 168 CG1 VAL A 9 5.728 8.938 0.761 1.00 0.00 C ATOM 169 CG2 VAL A 9 4.391 7.850 2.585 1.00 0.00 C ATOM 0 H VAL A 9 3.013 9.512 0.714 1.00 0.00 H new ATOM 0 HA VAL A 9 4.114 7.464 -0.856 1.00 0.00 H new ATOM 0 HB VAL A 9 5.414 6.827 1.048 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.540 9.022 1.483 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.143 8.786 -0.235 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.136 9.853 0.772 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.266 7.958 3.226 1.00 0.00 H new ATOM 0 HG22 VAL A 9 3.742 8.717 2.707 1.00 0.00 H new ATOM 0 HG23 VAL A 9 3.847 6.947 2.863 1.00 0.00 H new ATOM 179 N GLY A 10 1.672 6.496 1.060 1.00 0.00 N ATOM 180 CA GLY A 10 0.711 5.430 1.354 1.00 0.00 C ATOM 181 C GLY A 10 0.248 4.663 0.109 1.00 0.00 C ATOM 182 O GLY A 10 -0.170 3.511 0.227 1.00 0.00 O ATOM 0 H GLY A 10 1.344 7.411 1.369 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.162 4.729 2.056 1.00 0.00 H new ATOM 0 HA3 GLY A 10 -0.159 5.862 1.849 1.00 0.00 H new ATOM 186 N GLY A 11 0.344 5.265 -1.082 1.00 0.00 N ATOM 187 CA GLY A 11 0.038 4.610 -2.354 1.00 0.00 C ATOM 188 C GLY A 11 1.150 3.623 -2.727 1.00 0.00 C ATOM 189 O GLY A 11 0.903 2.427 -2.876 1.00 0.00 O ATOM 0 H GLY A 11 0.641 6.235 -1.188 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.914 4.084 -2.280 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.071 5.358 -3.139 1.00 0.00 H new ATOM 193 N LEU A 12 2.385 4.123 -2.839 1.00 0.00 N ATOM 194 CA LEU A 12 3.589 3.359 -3.191 1.00 0.00 C ATOM 195 C LEU A 12 3.987 2.310 -2.138 1.00 0.00 C ATOM 196 O LEU A 12 4.152 1.133 -2.456 1.00 0.00 O ATOM 197 CB LEU A 12 4.745 4.355 -3.455 1.00 0.00 C ATOM 198 CG LEU A 12 5.387 4.229 -4.843 1.00 0.00 C ATOM 199 CD1 LEU A 12 6.070 2.874 -5.023 1.00 0.00 C ATOM 200 CD2 LEU A 12 4.361 4.466 -5.954 1.00 0.00 C ATOM 0 H LEU A 12 2.582 5.111 -2.681 1.00 0.00 H new ATOM 0 HA LEU A 12 3.368 2.784 -4.090 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.368 5.370 -3.334 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.515 4.208 -2.697 1.00 0.00 H new ATOM 0 HG LEU A 12 6.151 5.003 -4.916 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.514 2.819 -6.017 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.850 2.757 -4.271 1.00 0.00 H new ATOM 0 HD13 LEU A 12 5.334 2.078 -4.910 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.847 4.370 -6.925 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.561 3.730 -5.874 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.943 5.468 -5.855 1.00 0.00 H new ATOM 278 N ILE A 17 1.500 -4.258 0.913 1.00 0.00 N ATOM 279 CA ILE A 17 0.398 -4.948 1.604 1.00 0.00 C ATOM 280 C ILE A 17 -0.604 -5.473 0.567 1.00 0.00 C ATOM 281 O ILE A 17 -0.966 -6.649 0.586 1.00 0.00 O ATOM 282 CB ILE A 17 -0.286 -4.014 2.633 1.00 0.00 C ATOM 283 CG1 ILE A 17 0.726 -3.497 3.685 1.00 0.00 C ATOM 284 CG2 ILE A 17 -1.438 -4.750 3.346 1.00 0.00 C ATOM 285 CD1 ILE A 17 0.224 -2.268 4.451 1.00 0.00 C ATOM 0 HA ILE A 17 0.799 -5.794 2.162 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.684 -3.159 2.086 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.943 -4.296 4.394 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.663 -3.249 3.187 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.908 -4.080 4.066 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.177 -5.068 2.611 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.045 -5.623 3.867 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.979 -1.955 5.172 1.00 0.00 H new ATOM 0 HD12 ILE A 17 0.033 -1.455 3.750 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.698 -2.518 4.976 1.00 0.00 H new ATOM 297 N VAL A 18 -1.023 -4.615 -0.372 1.00 0.00 N ATOM 298 CA VAL A 18 -1.962 -4.966 -1.455 1.00 0.00 C ATOM 299 C VAL A 18 -1.452 -6.146 -2.295 1.00 0.00 C ATOM 300 O VAL A 18 -2.231 -7.039 -2.618 1.00 0.00 O ATOM 301 CB VAL A 18 -2.273 -3.742 -2.345 1.00 0.00 C ATOM 302 CG1 VAL A 18 -3.264 -4.080 -3.465 1.00 0.00 C ATOM 303 CG2 VAL A 18 -2.892 -2.601 -1.525 1.00 0.00 C ATOM 0 H VAL A 18 -0.717 -3.642 -0.405 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.892 -5.283 -0.983 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.317 -3.438 -2.773 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.453 -3.190 -4.065 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.845 -4.862 -4.098 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.200 -4.429 -3.029 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.100 -1.754 -2.179 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.821 -2.943 -1.069 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.196 -2.295 -0.744 1.00 0.00 H new ATOM 313 N PHE A 19 -0.149 -6.206 -2.598 1.00 0.00 N ATOM 314 CA PHE A 19 0.478 -7.313 -3.333 1.00 0.00 C ATOM 315 C PHE A 19 0.326 -8.654 -2.596 1.00 0.00 C ATOM 316 O PHE A 19 -0.053 -9.655 -3.203 1.00 0.00 O ATOM 317 CB PHE A 19 1.965 -7.007 -3.609 1.00 0.00 C ATOM 318 CG PHE A 19 2.415 -7.251 -5.041 1.00 0.00 C ATOM 319 CD1 PHE A 19 2.144 -8.476 -5.686 1.00 0.00 C ATOM 320 CD2 PHE A 19 3.118 -6.246 -5.733 1.00 0.00 C ATOM 321 CE1 PHE A 19 2.554 -8.682 -7.016 1.00 0.00 C ATOM 322 CE2 PHE A 19 3.534 -6.455 -7.060 1.00 0.00 C ATOM 323 CZ PHE A 19 3.249 -7.671 -7.705 1.00 0.00 C ATOM 0 H PHE A 19 0.511 -5.474 -2.335 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.043 -7.408 -4.286 1.00 0.00 H new ATOM 0 HB2 PHE A 19 2.159 -5.965 -3.355 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.576 -7.616 -2.943 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.620 -9.258 -5.157 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.339 -5.310 -5.242 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.335 -9.618 -7.509 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.073 -5.680 -7.584 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.563 -7.829 -8.726 1.00 0.00 H new ATOM 333 N ALA A 20 0.572 -8.674 -1.281 1.00 0.00 N ATOM 334 CA ALA A 20 0.391 -9.856 -0.438 1.00 0.00 C ATOM 335 C ALA A 20 -1.065 -10.362 -0.458 1.00 0.00 C ATOM 336 O ALA A 20 -1.308 -11.560 -0.628 1.00 0.00 O ATOM 337 CB ALA A 20 0.863 -9.520 0.983 1.00 0.00 C ATOM 0 H ALA A 20 0.907 -7.858 -0.768 1.00 0.00 H new ATOM 0 HA ALA A 20 0.993 -10.675 -0.833 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.735 -10.392 1.625 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.916 -9.239 0.960 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.274 -8.691 1.375 1.00 0.00 H new ATOM 343 N VAL A 21 -2.037 -9.447 -0.345 1.00 0.00 N ATOM 344 CA VAL A 21 -3.476 -9.750 -0.452 1.00 0.00 C ATOM 345 C VAL A 21 -3.846 -10.262 -1.855 1.00 0.00 C ATOM 346 O VAL A 21 -4.595 -11.227 -1.979 1.00 0.00 O ATOM 347 CB VAL A 21 -4.339 -8.540 -0.032 1.00 0.00 C ATOM 348 CG1 VAL A 21 -5.841 -8.833 -0.145 1.00 0.00 C ATOM 349 CG2 VAL A 21 -4.069 -8.159 1.432 1.00 0.00 C ATOM 0 H VAL A 21 -1.846 -8.460 -0.174 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.694 -10.558 0.247 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.067 -7.730 -0.709 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.407 -7.953 0.161 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.087 -9.082 -1.177 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.098 -9.672 0.501 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.688 -7.304 1.706 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.310 -9.003 2.078 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.017 -7.899 1.552 1.00 0.00 H new ATOM 359 N LEU A 22 -3.299 -9.677 -2.926 1.00 0.00 N ATOM 360 CA LEU A 22 -3.496 -10.150 -4.305 1.00 0.00 C ATOM 361 C LEU A 22 -2.955 -11.575 -4.520 1.00 0.00 C ATOM 362 O LEU A 22 -3.616 -12.393 -5.163 1.00 0.00 O ATOM 363 CB LEU A 22 -2.856 -9.153 -5.297 1.00 0.00 C ATOM 364 CG LEU A 22 -3.868 -8.154 -5.888 1.00 0.00 C ATOM 365 CD1 LEU A 22 -3.159 -6.967 -6.560 1.00 0.00 C ATOM 366 CD2 LEU A 22 -4.769 -8.837 -6.925 1.00 0.00 C ATOM 0 H LEU A 22 -2.701 -8.853 -2.862 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.569 -10.199 -4.491 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.065 -8.602 -4.789 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.387 -9.708 -6.109 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.472 -7.788 -5.058 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.903 -6.282 -6.966 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.548 -6.445 -5.824 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.523 -7.332 -7.367 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.475 -8.111 -7.328 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.156 -9.235 -7.734 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.317 -9.651 -6.451 1.00 0.00 H new ATOM 378 N SER A 23 -1.784 -11.896 -3.962 1.00 0.00 N ATOM 379 CA SER A 23 -1.207 -13.247 -3.999 1.00 0.00 C ATOM 380 C SER A 23 -2.056 -14.266 -3.229 1.00 0.00 C ATOM 381 O SER A 23 -2.412 -15.303 -3.792 1.00 0.00 O ATOM 382 CB SER A 23 0.229 -13.236 -3.459 1.00 0.00 C ATOM 383 OG SER A 23 1.135 -12.789 -4.457 1.00 0.00 O ATOM 0 H SER A 23 -1.203 -11.220 -3.467 1.00 0.00 H new ATOM 0 HA SER A 23 -1.195 -13.558 -5.044 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.290 -12.585 -2.587 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.507 -14.237 -3.130 1.00 0.00 H new ATOM 0 HG SER A 23 2.046 -12.787 -4.095 1.00 0.00 H new ATOM 389 N ILE A 24 -2.419 -13.992 -1.966 1.00 0.00 N ATOM 390 CA ILE A 24 -3.227 -14.930 -1.161 1.00 0.00 C ATOM 391 C ILE A 24 -4.642 -15.135 -1.739 1.00 0.00 C ATOM 392 O ILE A 24 -5.165 -16.246 -1.682 1.00 0.00 O ATOM 393 CB ILE A 24 -3.237 -14.533 0.336 1.00 0.00 C ATOM 394 CG1 ILE A 24 -3.554 -15.752 1.227 1.00 0.00 C ATOM 395 CG2 ILE A 24 -4.224 -13.396 0.614 1.00 0.00 C ATOM 396 CD1 ILE A 24 -3.308 -15.503 2.722 1.00 0.00 C ATOM 0 H ILE A 24 -2.168 -13.132 -1.479 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.743 -15.905 -1.221 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.238 -14.173 0.582 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.596 -16.036 1.082 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.945 -16.596 0.903 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.202 -13.146 1.675 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.944 -12.520 0.029 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.230 -13.711 0.336 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.552 -16.403 3.286 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.260 -15.249 2.881 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -3.937 -14.680 3.062 1.00 0.00 H new ATOM 408 N LYS A 25 -5.240 -14.111 -2.375 1.00 0.00 N ATOM 409 CA LYS A 25 -6.542 -14.187 -3.069 1.00 0.00 C ATOM 410 C LYS A 25 -6.591 -15.283 -4.143 1.00 0.00 C ATOM 411 O LYS A 25 -7.649 -15.879 -4.352 1.00 0.00 O ATOM 412 CB LYS A 25 -6.876 -12.820 -3.701 1.00 0.00 C ATOM 413 CG LYS A 25 -7.650 -11.867 -2.776 1.00 0.00 C ATOM 414 CD LYS A 25 -9.161 -12.162 -2.789 1.00 0.00 C ATOM 415 CE LYS A 25 -9.983 -11.141 -1.987 1.00 0.00 C ATOM 416 NZ LYS A 25 -9.967 -9.785 -2.602 1.00 0.00 N ATOM 0 H LYS A 25 -4.821 -13.182 -2.423 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.286 -14.450 -2.317 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -5.947 -12.337 -4.006 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.461 -12.985 -4.606 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.270 -11.959 -1.759 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.478 -10.837 -3.088 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.514 -12.173 -3.820 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.334 -13.158 -2.382 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.013 -11.489 -1.910 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.590 -11.080 -0.972 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -10.628 -9.165 -2.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.007 -9.389 -2.545 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -10.255 -9.853 -3.599 1.00 0.00 H new ATOM 430 N LYS A 26 -5.463 -15.570 -4.809 1.00 0.00 N ATOM 431 CA LYS A 26 -5.348 -16.622 -5.838 1.00 0.00 C ATOM 432 C LYS A 26 -5.302 -18.060 -5.290 1.00 0.00 C ATOM 433 O LYS A 26 -5.448 -19.000 -6.076 1.00 0.00 O ATOM 434 CB LYS A 26 -4.112 -16.366 -6.730 1.00 0.00 C ATOM 435 CG LYS A 26 -4.487 -16.340 -8.224 1.00 0.00 C ATOM 436 CD LYS A 26 -3.408 -16.944 -9.134 1.00 0.00 C ATOM 437 CE LYS A 26 -3.686 -18.433 -9.398 1.00 0.00 C ATOM 438 NZ LYS A 26 -2.870 -18.956 -10.526 1.00 0.00 N ATOM 0 H LYS A 26 -4.588 -15.071 -4.647 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.267 -16.554 -6.420 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.653 -15.417 -6.453 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.368 -17.143 -6.554 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.419 -16.886 -8.367 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -4.672 -15.309 -8.527 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.378 -16.402 -10.079 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -2.429 -16.829 -8.670 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -3.472 -19.008 -8.497 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.744 -18.571 -9.620 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -3.086 -19.963 -10.673 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -3.093 -18.424 -11.391 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -1.860 -18.847 -10.303 1.00 0.00 H new