USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=3 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 -168:sc= 0 (180deg=-0.0807) USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ -172:sc= 0 (180deg=-0.0394) USER MOD ----------------------------------------------------------------- ATOM 25 N LYS A 2 2.133 17.597 6.508 1.00 0.00 N ATOM 26 CA LYS A 2 2.602 16.272 6.985 1.00 0.00 C ATOM 27 C LYS A 2 1.630 15.136 6.636 1.00 0.00 C ATOM 28 O LYS A 2 2.052 14.118 6.092 1.00 0.00 O ATOM 29 CB LYS A 2 2.867 16.318 8.505 1.00 0.00 C ATOM 30 CG LYS A 2 4.043 17.230 8.909 1.00 0.00 C ATOM 31 CD LYS A 2 5.435 16.619 8.677 1.00 0.00 C ATOM 32 CE LYS A 2 5.756 15.539 9.722 1.00 0.00 C ATOM 33 NZ LYS A 2 7.158 15.057 9.604 1.00 0.00 N ATOM 0 HA LYS A 2 3.533 16.053 6.463 1.00 0.00 H new ATOM 0 HB2 LYS A 2 1.964 16.661 9.011 1.00 0.00 H new ATOM 0 HB3 LYS A 2 3.066 15.307 8.860 1.00 0.00 H new ATOM 0 HG2 LYS A 2 3.972 18.162 8.349 1.00 0.00 H new ATOM 0 HG3 LYS A 2 3.943 17.484 9.964 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.482 16.186 7.678 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.190 17.404 8.719 1.00 0.00 H new ATOM 0 HE2 LYS A 2 5.592 15.941 10.722 1.00 0.00 H new ATOM 0 HE3 LYS A 2 5.071 14.700 9.600 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 7.337 14.329 10.325 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.307 14.651 8.658 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.812 15.853 9.746 1.00 0.00 H new ATOM 47 N LYS A 3 0.331 15.321 6.893 1.00 0.00 N ATOM 48 CA LYS A 3 -0.734 14.336 6.618 1.00 0.00 C ATOM 49 C LYS A 3 -0.767 13.912 5.141 1.00 0.00 C ATOM 50 O LYS A 3 -0.798 12.721 4.836 1.00 0.00 O ATOM 51 CB LYS A 3 -2.074 14.901 7.131 1.00 0.00 C ATOM 52 CG LYS A 3 -3.118 13.807 7.435 1.00 0.00 C ATOM 53 CD LYS A 3 -3.986 14.176 8.650 1.00 0.00 C ATOM 54 CE LYS A 3 -3.185 14.038 9.959 1.00 0.00 C ATOM 55 NZ LYS A 3 -3.858 14.715 11.101 1.00 0.00 N ATOM 0 H LYS A 3 -0.024 16.182 7.309 1.00 0.00 H new ATOM 0 HA LYS A 3 -0.528 13.412 7.157 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.893 15.483 8.035 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -2.481 15.586 6.387 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -3.755 13.659 6.563 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -2.610 12.861 7.623 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -4.348 15.199 8.546 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -4.863 13.530 8.685 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.051 12.982 10.192 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -2.190 14.462 9.821 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.285 14.597 11.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -3.963 15.728 10.891 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -4.797 14.293 11.250 1.00 0.00 H new ATOM 69 N LEU A 4 -0.684 14.885 4.228 1.00 0.00 N ATOM 70 CA LEU A 4 -0.597 14.668 2.776 1.00 0.00 C ATOM 71 C LEU A 4 0.693 13.929 2.392 1.00 0.00 C ATOM 72 O LEU A 4 0.646 12.996 1.595 1.00 0.00 O ATOM 73 CB LEU A 4 -0.687 16.018 2.031 1.00 0.00 C ATOM 74 CG LEU A 4 -2.099 16.384 1.539 1.00 0.00 C ATOM 75 CD1 LEU A 4 -3.102 16.577 2.677 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.037 17.684 0.736 1.00 0.00 C ATOM 0 H LEU A 4 -0.675 15.873 4.483 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.437 14.040 2.480 1.00 0.00 H new ATOM 0 HB2 LEU A 4 -0.331 16.808 2.692 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.013 15.991 1.175 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.441 15.548 0.929 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -4.077 16.833 2.263 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -3.183 15.654 3.251 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -2.762 17.382 3.329 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.036 17.944 0.387 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.654 18.485 1.369 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.377 17.551 -0.121 1.00 0.00 H new ATOM 88 N PHE A 5 1.840 14.300 2.968 1.00 0.00 N ATOM 89 CA PHE A 5 3.112 13.601 2.734 1.00 0.00 C ATOM 90 C PHE A 5 3.019 12.111 3.098 1.00 0.00 C ATOM 91 O PHE A 5 3.357 11.252 2.281 1.00 0.00 O ATOM 92 CB PHE A 5 4.251 14.295 3.496 1.00 0.00 C ATOM 93 CG PHE A 5 5.616 13.726 3.159 1.00 0.00 C ATOM 94 CD1 PHE A 5 6.339 14.248 2.071 1.00 0.00 C ATOM 95 CD2 PHE A 5 6.146 12.656 3.905 1.00 0.00 C ATOM 96 CE1 PHE A 5 7.592 13.706 1.733 1.00 0.00 C ATOM 97 CE2 PHE A 5 7.401 12.117 3.568 1.00 0.00 C ATOM 98 CZ PHE A 5 8.124 12.642 2.482 1.00 0.00 C ATOM 0 H PHE A 5 1.916 15.091 3.608 1.00 0.00 H new ATOM 0 HA PHE A 5 3.332 13.652 1.668 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.240 15.360 3.266 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.077 14.199 4.568 1.00 0.00 H new ATOM 0 HD1 PHE A 5 5.932 15.066 1.495 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.589 12.249 4.736 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.146 14.108 0.897 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.809 11.300 4.144 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.087 12.228 2.224 1.00 0.00 H new ATOM 108 N ILE A 6 2.509 11.802 4.297 1.00 0.00 N ATOM 109 CA ILE A 6 2.302 10.432 4.797 1.00 0.00 C ATOM 110 C ILE A 6 1.374 9.635 3.860 1.00 0.00 C ATOM 111 O ILE A 6 1.641 8.465 3.591 1.00 0.00 O ATOM 112 CB ILE A 6 1.789 10.449 6.256 1.00 0.00 C ATOM 113 CG1 ILE A 6 2.802 11.134 7.209 1.00 0.00 C ATOM 114 CG2 ILE A 6 1.531 9.019 6.770 1.00 0.00 C ATOM 115 CD1 ILE A 6 2.138 11.702 8.472 1.00 0.00 C ATOM 0 H ILE A 6 2.220 12.516 4.966 1.00 0.00 H new ATOM 0 HA ILE A 6 3.263 9.918 4.802 1.00 0.00 H new ATOM 0 HB ILE A 6 0.858 11.015 6.250 1.00 0.00 H new ATOM 0 HG12 ILE A 6 3.567 10.413 7.499 1.00 0.00 H new ATOM 0 HG13 ILE A 6 3.308 11.939 6.676 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.171 9.061 7.798 1.00 0.00 H new ATOM 0 HG22 ILE A 6 0.781 8.537 6.143 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.458 8.446 6.733 1.00 0.00 H new ATOM 0 HD11 ILE A 6 2.895 12.170 9.102 1.00 0.00 H new ATOM 0 HD12 ILE A 6 1.392 12.445 8.188 1.00 0.00 H new ATOM 0 HD13 ILE A 6 1.655 10.895 9.023 1.00 0.00 H new ATOM 127 N MET A 7 0.324 10.256 3.310 1.00 0.00 N ATOM 128 CA MET A 7 -0.569 9.629 2.319 1.00 0.00 C ATOM 129 C MET A 7 0.178 9.223 1.033 1.00 0.00 C ATOM 130 O MET A 7 -0.028 8.113 0.537 1.00 0.00 O ATOM 131 CB MET A 7 -1.743 10.564 1.984 1.00 0.00 C ATOM 132 CG MET A 7 -2.736 10.720 3.144 1.00 0.00 C ATOM 133 SD MET A 7 -4.170 9.605 3.099 1.00 0.00 S ATOM 134 CE MET A 7 -5.098 10.346 1.722 1.00 0.00 C ATOM 0 H MET A 7 0.065 11.216 3.540 1.00 0.00 H new ATOM 0 HA MET A 7 -0.957 8.715 2.769 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.353 11.545 1.713 1.00 0.00 H new ATOM 0 HB3 MET A 7 -2.270 10.178 1.111 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.202 10.560 4.081 1.00 0.00 H new ATOM 0 HG3 MET A 7 -3.097 11.748 3.155 1.00 0.00 H new ATOM 0 HE1 MET A 7 -6.102 9.924 1.691 1.00 0.00 H new ATOM 0 HE2 MET A 7 -5.162 11.425 1.865 1.00 0.00 H new ATOM 0 HE3 MET A 7 -4.587 10.134 0.783 1.00 0.00 H new ATOM 144 N ILE A 8 1.062 10.080 0.501 1.00 0.00 N ATOM 145 CA ILE A 8 1.849 9.798 -0.716 1.00 0.00 C ATOM 146 C ILE A 8 2.819 8.627 -0.488 1.00 0.00 C ATOM 147 O ILE A 8 2.790 7.641 -1.232 1.00 0.00 O ATOM 148 CB ILE A 8 2.618 11.060 -1.191 1.00 0.00 C ATOM 149 CG1 ILE A 8 1.643 12.204 -1.548 1.00 0.00 C ATOM 150 CG2 ILE A 8 3.501 10.729 -2.412 1.00 0.00 C ATOM 151 CD1 ILE A 8 2.306 13.588 -1.569 1.00 0.00 C ATOM 0 H ILE A 8 1.255 10.997 0.904 1.00 0.00 H new ATOM 0 HA ILE A 8 1.150 9.512 -1.502 1.00 0.00 H new ATOM 0 HB ILE A 8 3.254 11.389 -0.369 1.00 0.00 H new ATOM 0 HG12 ILE A 8 1.204 12.005 -2.526 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.825 12.212 -0.827 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.032 11.626 -2.731 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.222 9.957 -2.141 1.00 0.00 H new ATOM 0 HG23 ILE A 8 2.874 10.370 -3.228 1.00 0.00 H new ATOM 0 HD11 ILE A 8 1.564 14.343 -1.827 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.721 13.808 -0.585 1.00 0.00 H new ATOM 0 HD13 ILE A 8 3.105 13.597 -2.310 1.00 0.00 H new ATOM 163 N VAL A 9 3.650 8.705 0.558 1.00 0.00 N ATOM 164 CA VAL A 9 4.647 7.659 0.874 1.00 0.00 C ATOM 165 C VAL A 9 3.989 6.339 1.299 1.00 0.00 C ATOM 166 O VAL A 9 4.429 5.261 0.889 1.00 0.00 O ATOM 167 CB VAL A 9 5.691 8.126 1.913 1.00 0.00 C ATOM 168 CG1 VAL A 9 6.438 9.369 1.415 1.00 0.00 C ATOM 169 CG2 VAL A 9 5.119 8.416 3.299 1.00 0.00 C ATOM 0 H VAL A 9 3.656 9.489 1.211 1.00 0.00 H new ATOM 0 HA VAL A 9 5.186 7.470 -0.054 1.00 0.00 H new ATOM 0 HB VAL A 9 6.372 7.282 2.021 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.168 9.679 2.163 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.952 9.136 0.482 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.727 10.177 1.245 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.921 8.737 3.964 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.370 9.205 3.226 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.657 7.513 3.698 1.00 0.00 H new ATOM 179 N GLY A 10 2.892 6.415 2.060 1.00 0.00 N ATOM 180 CA GLY A 10 2.092 5.276 2.511 1.00 0.00 C ATOM 181 C GLY A 10 1.383 4.555 1.364 1.00 0.00 C ATOM 182 O GLY A 10 1.294 3.329 1.382 1.00 0.00 O ATOM 0 H GLY A 10 2.525 7.307 2.390 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.737 4.570 3.034 1.00 0.00 H new ATOM 0 HA3 GLY A 10 1.349 5.622 3.230 1.00 0.00 H new ATOM 186 N GLY A 11 0.914 5.290 0.350 1.00 0.00 N ATOM 187 CA GLY A 11 0.295 4.722 -0.852 1.00 0.00 C ATOM 188 C GLY A 11 1.280 3.857 -1.647 1.00 0.00 C ATOM 189 O GLY A 11 0.964 2.721 -2.004 1.00 0.00 O ATOM 0 H GLY A 11 0.954 6.309 0.341 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.568 4.121 -0.566 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.074 5.528 -1.486 1.00 0.00 H new ATOM 193 N LEU A 12 2.493 4.372 -1.890 1.00 0.00 N ATOM 194 CA LEU A 12 3.569 3.661 -2.592 1.00 0.00 C ATOM 195 C LEU A 12 3.987 2.356 -1.892 1.00 0.00 C ATOM 196 O LEU A 12 3.941 1.283 -2.495 1.00 0.00 O ATOM 197 CB LEU A 12 4.778 4.608 -2.800 1.00 0.00 C ATOM 198 CG LEU A 12 5.212 4.767 -4.267 1.00 0.00 C ATOM 199 CD1 LEU A 12 5.434 3.420 -4.961 1.00 0.00 C ATOM 200 CD2 LEU A 12 4.193 5.605 -5.041 1.00 0.00 C ATOM 0 H LEU A 12 2.758 5.313 -1.598 1.00 0.00 H new ATOM 0 HA LEU A 12 3.180 3.360 -3.565 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.529 5.590 -2.399 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.622 4.232 -2.222 1.00 0.00 H new ATOM 0 HG LEU A 12 6.170 5.286 -4.261 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.739 3.589 -5.994 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.214 2.866 -4.438 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.508 2.846 -4.945 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.517 5.707 -6.077 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.220 5.114 -5.012 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.114 6.593 -4.587 1.00 0.00 H new ATOM 278 N ILE A 17 1.902 -4.452 0.227 1.00 0.00 N ATOM 279 CA ILE A 17 0.941 -5.117 1.118 1.00 0.00 C ATOM 280 C ILE A 17 -0.296 -5.559 0.325 1.00 0.00 C ATOM 281 O ILE A 17 -0.687 -6.725 0.378 1.00 0.00 O ATOM 282 CB ILE A 17 0.556 -4.211 2.311 1.00 0.00 C ATOM 283 CG1 ILE A 17 1.775 -3.582 3.027 1.00 0.00 C ATOM 284 CG2 ILE A 17 -0.311 -4.984 3.320 1.00 0.00 C ATOM 285 CD1 ILE A 17 2.888 -4.555 3.447 1.00 0.00 C ATOM 0 HA ILE A 17 1.416 -6.005 1.535 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.017 -3.385 1.890 1.00 0.00 H new ATOM 0 HG12 ILE A 17 2.208 -2.828 2.369 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.420 -3.062 3.917 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -0.572 -4.330 4.152 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -1.222 -5.327 2.829 1.00 0.00 H new ATOM 0 HG23 ILE A 17 0.245 -5.843 3.695 1.00 0.00 H new ATOM 0 HD11 ILE A 17 3.689 -4.002 3.938 1.00 0.00 H new ATOM 0 HD12 ILE A 17 2.483 -5.296 4.136 1.00 0.00 H new ATOM 0 HD13 ILE A 17 3.283 -5.058 2.565 1.00 0.00 H new ATOM 297 N VAL A 18 -0.893 -4.652 -0.458 1.00 0.00 N ATOM 298 CA VAL A 18 -2.074 -4.931 -1.296 1.00 0.00 C ATOM 299 C VAL A 18 -1.806 -6.057 -2.304 1.00 0.00 C ATOM 300 O VAL A 18 -2.636 -6.953 -2.459 1.00 0.00 O ATOM 301 CB VAL A 18 -2.574 -3.653 -2.005 1.00 0.00 C ATOM 302 CG1 VAL A 18 -3.761 -3.928 -2.937 1.00 0.00 C ATOM 303 CG2 VAL A 18 -3.048 -2.603 -0.990 1.00 0.00 C ATOM 0 H VAL A 18 -0.567 -3.688 -0.531 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.866 -5.275 -0.631 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.722 -3.291 -2.580 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.075 -2.998 -3.411 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.464 -4.643 -3.704 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.589 -4.338 -2.360 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.394 -1.715 -1.519 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -3.865 -3.013 -0.397 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.222 -2.334 -0.332 1.00 0.00 H new ATOM 313 N PHE A 19 -0.639 -6.062 -2.957 1.00 0.00 N ATOM 314 CA PHE A 19 -0.234 -7.113 -3.898 1.00 0.00 C ATOM 315 C PHE A 19 -0.141 -8.494 -3.226 1.00 0.00 C ATOM 316 O PHE A 19 -0.597 -9.488 -3.795 1.00 0.00 O ATOM 317 CB PHE A 19 1.079 -6.718 -4.586 1.00 0.00 C ATOM 318 CG PHE A 19 1.521 -7.677 -5.680 1.00 0.00 C ATOM 319 CD1 PHE A 19 0.653 -7.981 -6.750 1.00 0.00 C ATOM 320 CD2 PHE A 19 2.800 -8.266 -5.638 1.00 0.00 C ATOM 321 CE1 PHE A 19 1.054 -8.876 -7.757 1.00 0.00 C ATOM 322 CE2 PHE A 19 3.204 -9.155 -6.651 1.00 0.00 C ATOM 323 CZ PHE A 19 2.330 -9.463 -7.708 1.00 0.00 C ATOM 0 H PHE A 19 0.060 -5.327 -2.846 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.009 -7.205 -4.659 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.967 -5.722 -5.015 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.866 -6.654 -3.834 1.00 0.00 H new ATOM 0 HD1 PHE A 19 -0.324 -7.524 -6.796 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.473 -8.034 -4.825 1.00 0.00 H new ATOM 0 HE1 PHE A 19 0.382 -9.113 -8.568 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.187 -9.601 -6.616 1.00 0.00 H new ATOM 0 HZ PHE A 19 2.639 -10.150 -8.482 1.00 0.00 H new ATOM 333 N ALA A 20 0.395 -8.566 -2.003 1.00 0.00 N ATOM 334 CA ALA A 20 0.445 -9.805 -1.225 1.00 0.00 C ATOM 335 C ALA A 20 -0.975 -10.343 -0.938 1.00 0.00 C ATOM 336 O ALA A 20 -1.230 -11.535 -1.135 1.00 0.00 O ATOM 337 CB ALA A 20 1.244 -9.563 0.061 1.00 0.00 C ATOM 0 H ALA A 20 0.807 -7.764 -1.525 1.00 0.00 H new ATOM 0 HA ALA A 20 0.953 -10.576 -1.804 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.284 -10.484 0.643 1.00 0.00 H new ATOM 0 HB2 ALA A 20 2.257 -9.251 -0.193 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.760 -8.783 0.648 1.00 0.00 H new ATOM 343 N VAL A 21 -1.918 -9.472 -0.540 1.00 0.00 N ATOM 344 CA VAL A 21 -3.335 -9.841 -0.332 1.00 0.00 C ATOM 345 C VAL A 21 -4.013 -10.297 -1.635 1.00 0.00 C ATOM 346 O VAL A 21 -4.765 -11.272 -1.634 1.00 0.00 O ATOM 347 CB VAL A 21 -4.147 -8.707 0.334 1.00 0.00 C ATOM 348 CG1 VAL A 21 -5.580 -9.167 0.640 1.00 0.00 C ATOM 349 CG2 VAL A 21 -3.499 -8.240 1.648 1.00 0.00 C ATOM 0 H VAL A 21 -1.722 -8.489 -0.352 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.325 -10.688 0.355 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.163 -7.878 -0.374 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.132 -8.352 1.108 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.076 -9.455 -0.287 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.551 -10.021 1.316 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.099 -7.442 2.086 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.444 -9.077 2.344 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.494 -7.869 1.446 1.00 0.00 H new ATOM 359 N LEU A 22 -3.741 -9.641 -2.765 1.00 0.00 N ATOM 360 CA LEU A 22 -4.252 -10.060 -4.077 1.00 0.00 C ATOM 361 C LEU A 22 -3.738 -11.452 -4.483 1.00 0.00 C ATOM 362 O LEU A 22 -4.508 -12.272 -4.987 1.00 0.00 O ATOM 363 CB LEU A 22 -3.875 -9.003 -5.135 1.00 0.00 C ATOM 364 CG LEU A 22 -4.882 -7.843 -5.211 1.00 0.00 C ATOM 365 CD1 LEU A 22 -4.246 -6.634 -5.896 1.00 0.00 C ATOM 366 CD2 LEU A 22 -6.118 -8.246 -6.021 1.00 0.00 C ATOM 0 H LEU A 22 -3.160 -8.803 -2.799 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.337 -10.137 -4.010 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -2.887 -8.604 -4.906 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.807 -9.483 -6.112 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.172 -7.594 -4.190 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -4.970 -5.820 -5.943 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.373 -6.311 -5.328 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -3.941 -6.907 -6.906 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.816 -7.409 -6.061 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.817 -8.516 -7.033 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.602 -9.100 -5.546 1.00 0.00 H new ATOM 378 N SER A 23 -2.454 -11.739 -4.245 1.00 0.00 N ATOM 379 CA SER A 23 -1.845 -13.041 -4.541 1.00 0.00 C ATOM 380 C SER A 23 -2.403 -14.163 -3.653 1.00 0.00 C ATOM 381 O SER A 23 -2.860 -15.183 -4.172 1.00 0.00 O ATOM 382 CB SER A 23 -0.320 -12.953 -4.433 1.00 0.00 C ATOM 383 OG SER A 23 0.267 -14.106 -5.015 1.00 0.00 O ATOM 0 H SER A 23 -1.802 -11.068 -3.838 1.00 0.00 H new ATOM 0 HA SER A 23 -2.107 -13.299 -5.567 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.039 -12.056 -4.938 1.00 0.00 H new ATOM 0 HB3 SER A 23 -0.024 -12.871 -3.387 1.00 0.00 H new ATOM 0 HG SER A 23 1.243 -14.046 -4.946 1.00 0.00 H new ATOM 389 N ILE A 24 -2.441 -13.985 -2.323 1.00 0.00 N ATOM 390 CA ILE A 24 -2.986 -14.997 -1.394 1.00 0.00 C ATOM 391 C ILE A 24 -4.479 -15.293 -1.651 1.00 0.00 C ATOM 392 O ILE A 24 -4.902 -16.443 -1.525 1.00 0.00 O ATOM 393 CB ILE A 24 -2.708 -14.621 0.082 1.00 0.00 C ATOM 394 CG1 ILE A 24 -2.872 -15.845 1.009 1.00 0.00 C ATOM 395 CG2 ILE A 24 -3.600 -13.473 0.550 1.00 0.00 C ATOM 396 CD1 ILE A 24 -2.385 -15.602 2.443 1.00 0.00 C ATOM 0 H ILE A 24 -2.098 -13.143 -1.860 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.456 -15.928 -1.594 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.673 -14.283 0.137 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.923 -16.131 1.035 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -2.323 -16.686 0.586 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.375 -13.238 1.590 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.416 -12.594 -0.068 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.646 -13.766 0.462 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.532 -16.505 3.035 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -1.326 -15.346 2.429 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.951 -14.782 2.885 1.00 0.00 H new ATOM 408 N LYS A 25 -5.276 -14.298 -2.083 1.00 0.00 N ATOM 409 CA LYS A 25 -6.701 -14.459 -2.445 1.00 0.00 C ATOM 410 C LYS A 25 -6.942 -15.481 -3.560 1.00 0.00 C ATOM 411 O LYS A 25 -7.956 -16.181 -3.538 1.00 0.00 O ATOM 412 CB LYS A 25 -7.308 -13.091 -2.829 1.00 0.00 C ATOM 413 CG LYS A 25 -8.033 -12.431 -1.648 1.00 0.00 C ATOM 414 CD LYS A 25 -9.417 -13.066 -1.423 1.00 0.00 C ATOM 415 CE LYS A 25 -10.088 -12.499 -0.165 1.00 0.00 C ATOM 416 NZ LYS A 25 -11.453 -11.978 -0.447 1.00 0.00 N ATOM 0 H LYS A 25 -4.943 -13.340 -2.193 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.201 -14.854 -1.560 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.517 -12.430 -3.184 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -8.007 -13.224 -3.655 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.431 -12.533 -0.745 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -8.146 -11.363 -1.837 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -10.050 -12.882 -2.291 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.313 -14.147 -1.328 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -10.147 -13.277 0.596 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.472 -11.698 0.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.870 -11.605 0.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.395 -11.218 -1.154 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -12.049 -12.747 -0.814 1.00 0.00 H new ATOM 430 N LYS A 26 -6.015 -15.585 -4.517 1.00 0.00 N ATOM 431 CA LYS A 26 -6.025 -16.578 -5.609 1.00 0.00 C ATOM 432 C LYS A 26 -5.656 -18.004 -5.153 1.00 0.00 C ATOM 433 O LYS A 26 -5.891 -18.953 -5.908 1.00 0.00 O ATOM 434 CB LYS A 26 -5.050 -16.129 -6.707 1.00 0.00 C ATOM 435 CG LYS A 26 -5.488 -14.852 -7.442 1.00 0.00 C ATOM 436 CD LYS A 26 -4.292 -14.268 -8.212 1.00 0.00 C ATOM 437 CE LYS A 26 -4.686 -13.356 -9.382 1.00 0.00 C ATOM 438 NZ LYS A 26 -5.290 -14.121 -10.507 1.00 0.00 N ATOM 0 H LYS A 26 -5.208 -14.962 -4.559 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.048 -16.625 -5.981 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.069 -15.963 -6.263 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -4.939 -16.935 -7.433 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.303 -15.077 -8.130 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.867 -14.121 -6.728 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -3.668 -13.703 -7.519 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.683 -15.088 -8.593 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.394 -12.605 -9.033 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -3.805 -12.822 -9.738 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -5.417 -13.492 -11.326 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -4.662 -14.908 -10.768 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.214 -14.498 -10.214 1.00 0.00 H new