USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=4 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+ -153:sc= 0 (180deg=-0.00619) USER MOD Single : A 3 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.00327) USER MOD Single : A 7 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 23 SER OG : rot -19:sc= 0.0609 USER MOD Single : A 25 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0388) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LYS A 2 3.685 18.222 5.724 1.00 0.00 N ATOM 26 CA LYS A 2 4.187 16.910 6.209 1.00 0.00 C ATOM 27 C LYS A 2 3.101 15.820 6.256 1.00 0.00 C ATOM 28 O LYS A 2 3.298 14.731 5.725 1.00 0.00 O ATOM 29 CB LYS A 2 4.824 17.078 7.605 1.00 0.00 C ATOM 30 CG LYS A 2 6.085 17.962 7.679 1.00 0.00 C ATOM 31 CD LYS A 2 7.374 17.287 7.170 1.00 0.00 C ATOM 32 CE LYS A 2 7.820 17.716 5.762 1.00 0.00 C ATOM 33 NZ LYS A 2 8.312 19.121 5.729 1.00 0.00 N ATOM 0 HA LYS A 2 4.933 16.574 5.489 1.00 0.00 H new ATOM 0 HB2 LYS A 2 4.073 17.496 8.275 1.00 0.00 H new ATOM 0 HB3 LYS A 2 5.077 16.089 7.987 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.912 18.868 7.099 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.236 18.270 8.714 1.00 0.00 H new ATOM 0 HD2 LYS A 2 8.180 17.502 7.871 1.00 0.00 H new ATOM 0 HD3 LYS A 2 7.227 16.207 7.175 1.00 0.00 H new ATOM 0 HE2 LYS A 2 8.609 17.049 5.414 1.00 0.00 H new ATOM 0 HE3 LYS A 2 6.984 17.610 5.070 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.170 19.516 4.778 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 7.786 19.690 6.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 9.325 19.140 5.963 1.00 0.00 H new ATOM 47 N LYS A 3 1.936 16.124 6.845 1.00 0.00 N ATOM 48 CA LYS A 3 0.781 15.209 6.973 1.00 0.00 C ATOM 49 C LYS A 3 0.314 14.647 5.621 1.00 0.00 C ATOM 50 O LYS A 3 0.193 13.434 5.464 1.00 0.00 O ATOM 51 CB LYS A 3 -0.353 15.936 7.728 1.00 0.00 C ATOM 52 CG LYS A 3 -1.477 15.013 8.229 1.00 0.00 C ATOM 53 CD LYS A 3 -1.029 14.135 9.413 1.00 0.00 C ATOM 54 CE LYS A 3 -2.150 13.240 9.959 1.00 0.00 C ATOM 55 NZ LYS A 3 -3.238 14.016 10.614 1.00 0.00 N ATOM 0 H LYS A 3 1.761 17.039 7.260 1.00 0.00 H new ATOM 0 HA LYS A 3 1.091 14.337 7.548 1.00 0.00 H new ATOM 0 HB2 LYS A 3 0.075 16.463 8.581 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -0.785 16.691 7.071 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -2.333 15.617 8.531 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.811 14.374 7.412 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -0.194 13.509 9.098 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -0.662 14.776 10.214 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -2.570 12.652 9.143 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -1.730 12.535 10.676 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -3.951 13.361 10.994 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -2.841 14.584 11.390 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -3.683 14.646 9.917 1.00 0.00 H new ATOM 69 N LEU A 4 0.105 15.522 4.635 1.00 0.00 N ATOM 70 CA LEU A 4 -0.255 15.164 3.256 1.00 0.00 C ATOM 71 C LEU A 4 0.842 14.317 2.594 1.00 0.00 C ATOM 72 O LEU A 4 0.531 13.304 1.972 1.00 0.00 O ATOM 73 CB LEU A 4 -0.529 16.439 2.429 1.00 0.00 C ATOM 74 CG LEU A 4 -1.951 17.022 2.563 1.00 0.00 C ATOM 75 CD1 LEU A 4 -2.315 17.456 3.986 1.00 0.00 C ATOM 76 CD2 LEU A 4 -2.078 18.252 1.662 1.00 0.00 C ATOM 0 H LEU A 4 0.183 16.529 4.775 1.00 0.00 H new ATOM 0 HA LEU A 4 -1.163 14.562 3.289 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.188 17.204 2.725 1.00 0.00 H new ATOM 0 HB3 LEU A 4 -0.343 16.217 1.378 1.00 0.00 H new ATOM 0 HG LEU A 4 -2.631 16.220 2.276 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -3.329 17.855 3.997 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -2.255 16.597 4.655 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.619 18.226 4.321 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -3.081 18.668 1.753 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -1.346 19.001 1.964 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.897 17.965 0.626 1.00 0.00 H new ATOM 88 N PHE A 5 2.121 14.675 2.763 1.00 0.00 N ATOM 89 CA PHE A 5 3.248 13.888 2.249 1.00 0.00 C ATOM 90 C PHE A 5 3.219 12.440 2.765 1.00 0.00 C ATOM 91 O PHE A 5 3.310 11.504 1.970 1.00 0.00 O ATOM 92 CB PHE A 5 4.575 14.583 2.584 1.00 0.00 C ATOM 93 CG PHE A 5 5.774 13.950 1.903 1.00 0.00 C ATOM 94 CD1 PHE A 5 6.454 12.874 2.508 1.00 0.00 C ATOM 95 CD2 PHE A 5 6.198 14.429 0.650 1.00 0.00 C ATOM 96 CE1 PHE A 5 7.561 12.291 1.867 1.00 0.00 C ATOM 97 CE2 PHE A 5 7.304 13.843 0.008 1.00 0.00 C ATOM 98 CZ PHE A 5 7.987 12.775 0.618 1.00 0.00 C ATOM 0 H PHE A 5 2.403 15.519 3.261 1.00 0.00 H new ATOM 0 HA PHE A 5 3.155 13.831 1.164 1.00 0.00 H new ATOM 0 HB2 PHE A 5 4.512 15.631 2.292 1.00 0.00 H new ATOM 0 HB3 PHE A 5 4.726 14.561 3.663 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.124 12.497 3.465 1.00 0.00 H new ATOM 0 HD2 PHE A 5 5.674 15.248 0.180 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.085 11.470 2.335 1.00 0.00 H new ATOM 0 HE2 PHE A 5 7.629 14.213 -0.953 1.00 0.00 H new ATOM 0 HZ PHE A 5 8.838 12.327 0.127 1.00 0.00 H new ATOM 108 N ILE A 6 3.023 12.253 4.077 1.00 0.00 N ATOM 109 CA ILE A 6 2.874 10.938 4.727 1.00 0.00 C ATOM 110 C ILE A 6 1.708 10.136 4.110 1.00 0.00 C ATOM 111 O ILE A 6 1.847 8.935 3.867 1.00 0.00 O ATOM 112 CB ILE A 6 2.746 11.097 6.263 1.00 0.00 C ATOM 113 CG1 ILE A 6 4.040 11.698 6.868 1.00 0.00 C ATOM 114 CG2 ILE A 6 2.462 9.743 6.945 1.00 0.00 C ATOM 115 CD1 ILE A 6 3.824 12.342 8.246 1.00 0.00 C ATOM 0 H ILE A 6 2.962 13.030 4.735 1.00 0.00 H new ATOM 0 HA ILE A 6 3.777 10.356 4.542 1.00 0.00 H new ATOM 0 HB ILE A 6 1.910 11.773 6.444 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.791 10.913 6.955 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.439 12.446 6.183 1.00 0.00 H new ATOM 0 HG21 ILE A 6 2.378 9.889 8.022 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.529 9.331 6.561 1.00 0.00 H new ATOM 0 HG23 ILE A 6 3.278 9.052 6.735 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.769 12.743 8.612 1.00 0.00 H new ATOM 0 HD12 ILE A 6 3.096 13.149 8.160 1.00 0.00 H new ATOM 0 HD13 ILE A 6 3.453 11.592 8.944 1.00 0.00 H new ATOM 127 N MET A 7 0.579 10.782 3.795 1.00 0.00 N ATOM 128 CA MET A 7 -0.548 10.130 3.106 1.00 0.00 C ATOM 129 C MET A 7 -0.200 9.667 1.677 1.00 0.00 C ATOM 130 O MET A 7 -0.572 8.554 1.294 1.00 0.00 O ATOM 131 CB MET A 7 -1.793 11.035 3.100 1.00 0.00 C ATOM 132 CG MET A 7 -2.308 11.327 4.518 1.00 0.00 C ATOM 133 SD MET A 7 -4.114 11.302 4.711 1.00 0.00 S ATOM 134 CE MET A 7 -4.428 9.513 4.617 1.00 0.00 C ATOM 0 H MET A 7 0.418 11.766 4.008 1.00 0.00 H new ATOM 0 HA MET A 7 -0.772 9.229 3.677 1.00 0.00 H new ATOM 0 HB2 MET A 7 -1.554 11.975 2.602 1.00 0.00 H new ATOM 0 HB3 MET A 7 -2.583 10.558 2.520 1.00 0.00 H new ATOM 0 HG2 MET A 7 -1.876 10.595 5.201 1.00 0.00 H new ATOM 0 HG3 MET A 7 -1.940 12.306 4.826 1.00 0.00 H new ATOM 0 HE1 MET A 7 -5.497 9.325 4.719 1.00 0.00 H new ATOM 0 HE2 MET A 7 -4.083 9.133 3.655 1.00 0.00 H new ATOM 0 HE3 MET A 7 -3.893 9.007 5.420 1.00 0.00 H new ATOM 144 N ILE A 8 0.541 10.467 0.897 1.00 0.00 N ATOM 145 CA ILE A 8 0.995 10.113 -0.466 1.00 0.00 C ATOM 146 C ILE A 8 1.911 8.881 -0.432 1.00 0.00 C ATOM 147 O ILE A 8 1.648 7.892 -1.121 1.00 0.00 O ATOM 148 CB ILE A 8 1.692 11.307 -1.169 1.00 0.00 C ATOM 149 CG1 ILE A 8 0.726 12.503 -1.324 1.00 0.00 C ATOM 150 CG2 ILE A 8 2.212 10.899 -2.561 1.00 0.00 C ATOM 151 CD1 ILE A 8 1.423 13.825 -1.674 1.00 0.00 C ATOM 0 H ILE A 8 0.849 11.393 1.195 1.00 0.00 H new ATOM 0 HA ILE A 8 0.110 9.865 -1.053 1.00 0.00 H new ATOM 0 HB ILE A 8 2.532 11.604 -0.542 1.00 0.00 H new ATOM 0 HG12 ILE A 8 -0.002 12.271 -2.101 1.00 0.00 H new ATOM 0 HG13 ILE A 8 0.171 12.631 -0.395 1.00 0.00 H new ATOM 0 HG21 ILE A 8 2.696 11.754 -3.033 1.00 0.00 H new ATOM 0 HG22 ILE A 8 2.931 10.086 -2.457 1.00 0.00 H new ATOM 0 HG23 ILE A 8 1.377 10.568 -3.179 1.00 0.00 H new ATOM 0 HD11 ILE A 8 0.678 14.616 -1.766 1.00 0.00 H new ATOM 0 HD12 ILE A 8 2.131 14.083 -0.886 1.00 0.00 H new ATOM 0 HD13 ILE A 8 1.955 13.717 -2.619 1.00 0.00 H new ATOM 163 N VAL A 9 2.973 8.914 0.386 1.00 0.00 N ATOM 164 CA VAL A 9 3.918 7.780 0.520 1.00 0.00 C ATOM 165 C VAL A 9 3.247 6.515 1.073 1.00 0.00 C ATOM 166 O VAL A 9 3.630 5.406 0.700 1.00 0.00 O ATOM 167 CB VAL A 9 5.182 8.136 1.330 1.00 0.00 C ATOM 168 CG1 VAL A 9 5.952 9.286 0.670 1.00 0.00 C ATOM 169 CG2 VAL A 9 4.907 8.492 2.787 1.00 0.00 C ATOM 0 H VAL A 9 3.206 9.716 0.971 1.00 0.00 H new ATOM 0 HA VAL A 9 4.245 7.560 -0.496 1.00 0.00 H new ATOM 0 HB VAL A 9 5.783 7.227 1.330 1.00 0.00 H new ATOM 0 HG11 VAL A 9 6.838 9.517 1.261 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.253 8.992 -0.336 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.313 10.167 0.615 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.846 8.729 3.287 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.244 9.356 2.832 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.434 7.646 3.285 1.00 0.00 H new ATOM 179 N GLY A 10 2.205 6.666 1.900 1.00 0.00 N ATOM 180 CA GLY A 10 1.394 5.566 2.429 1.00 0.00 C ATOM 181 C GLY A 10 0.708 4.747 1.328 1.00 0.00 C ATOM 182 O GLY A 10 0.648 3.520 1.425 1.00 0.00 O ATOM 0 H GLY A 10 1.896 7.581 2.227 1.00 0.00 H new ATOM 0 HA2 GLY A 10 2.027 4.908 3.023 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.636 5.970 3.100 1.00 0.00 H new ATOM 186 N GLY A 11 0.236 5.399 0.260 1.00 0.00 N ATOM 187 CA GLY A 11 -0.348 4.740 -0.914 1.00 0.00 C ATOM 188 C GLY A 11 0.683 3.897 -1.677 1.00 0.00 C ATOM 189 O GLY A 11 0.417 2.742 -2.014 1.00 0.00 O ATOM 0 H GLY A 11 0.249 6.416 0.186 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -1.174 4.103 -0.598 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -0.765 5.494 -1.582 1.00 0.00 H new ATOM 193 N LEU A 12 1.877 4.457 -1.905 1.00 0.00 N ATOM 194 CA LEU A 12 3.024 3.785 -2.522 1.00 0.00 C ATOM 195 C LEU A 12 3.457 2.521 -1.761 1.00 0.00 C ATOM 196 O LEU A 12 3.510 1.435 -2.341 1.00 0.00 O ATOM 197 CB LEU A 12 4.192 4.792 -2.658 1.00 0.00 C ATOM 198 CG LEU A 12 4.758 4.929 -4.079 1.00 0.00 C ATOM 199 CD1 LEU A 12 5.293 3.603 -4.622 1.00 0.00 C ATOM 200 CD2 LEU A 12 3.706 5.506 -5.028 1.00 0.00 C ATOM 0 H LEU A 12 2.077 5.426 -1.655 1.00 0.00 H new ATOM 0 HA LEU A 12 2.721 3.442 -3.511 1.00 0.00 H new ATOM 0 HB2 LEU A 12 3.851 5.771 -2.321 1.00 0.00 H new ATOM 0 HB3 LEU A 12 4.997 4.487 -1.989 1.00 0.00 H new ATOM 0 HG LEU A 12 5.600 5.619 -4.019 1.00 0.00 H new ATOM 0 HD11 LEU A 12 5.682 3.753 -5.629 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.092 3.240 -3.975 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.487 2.870 -4.650 1.00 0.00 H new ATOM 0 HD21 LEU A 12 4.128 5.594 -6.029 1.00 0.00 H new ATOM 0 HD22 LEU A 12 2.840 4.845 -5.057 1.00 0.00 H new ATOM 0 HD23 LEU A 12 3.399 6.491 -4.675 1.00 0.00 H new ATOM 278 N ILE A 17 1.014 -4.570 0.821 1.00 0.00 N ATOM 279 CA ILE A 17 -0.158 -5.165 1.481 1.00 0.00 C ATOM 280 C ILE A 17 -1.103 -5.734 0.414 1.00 0.00 C ATOM 281 O ILE A 17 -1.488 -6.900 0.480 1.00 0.00 O ATOM 282 CB ILE A 17 -0.876 -4.137 2.393 1.00 0.00 C ATOM 283 CG1 ILE A 17 0.100 -3.541 3.438 1.00 0.00 C ATOM 284 CG2 ILE A 17 -2.071 -4.804 3.102 1.00 0.00 C ATOM 285 CD1 ILE A 17 -0.465 -2.342 4.207 1.00 0.00 C ATOM 0 HA ILE A 17 0.171 -5.977 2.129 1.00 0.00 H new ATOM 0 HB ILE A 17 -1.240 -3.322 1.767 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.374 -4.320 4.150 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.016 -3.236 2.932 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -2.569 -4.074 3.740 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.775 -5.175 2.357 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.715 -5.635 3.711 1.00 0.00 H new ATOM 0 HD11 ILE A 17 0.279 -1.983 4.919 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.712 -1.544 3.507 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -1.364 -2.645 4.744 1.00 0.00 H new ATOM 297 N VAL A 18 -1.435 -4.930 -0.604 1.00 0.00 N ATOM 298 CA VAL A 18 -2.302 -5.340 -1.724 1.00 0.00 C ATOM 299 C VAL A 18 -1.733 -6.559 -2.463 1.00 0.00 C ATOM 300 O VAL A 18 -2.480 -7.492 -2.753 1.00 0.00 O ATOM 301 CB VAL A 18 -2.566 -4.168 -2.695 1.00 0.00 C ATOM 302 CG1 VAL A 18 -3.554 -4.563 -3.800 1.00 0.00 C ATOM 303 CG2 VAL A 18 -3.175 -2.959 -1.970 1.00 0.00 C ATOM 0 H VAL A 18 -1.108 -3.967 -0.677 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.261 -5.635 -1.297 1.00 0.00 H new ATOM 0 HB VAL A 18 -1.595 -3.912 -3.120 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.716 -3.714 -4.464 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.147 -5.398 -4.371 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -4.502 -4.858 -3.351 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -3.347 -2.155 -2.685 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.122 -3.247 -1.514 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -2.489 -2.616 -1.196 1.00 0.00 H new ATOM 313 N PHE A 19 -0.419 -6.611 -2.713 1.00 0.00 N ATOM 314 CA PHE A 19 0.250 -7.748 -3.361 1.00 0.00 C ATOM 315 C PHE A 19 0.074 -9.054 -2.572 1.00 0.00 C ATOM 316 O PHE A 19 -0.248 -10.088 -3.159 1.00 0.00 O ATOM 317 CB PHE A 19 1.746 -7.449 -3.588 1.00 0.00 C ATOM 318 CG PHE A 19 2.226 -7.708 -5.006 1.00 0.00 C ATOM 319 CD1 PHE A 19 2.021 -8.961 -5.618 1.00 0.00 C ATOM 320 CD2 PHE A 19 2.879 -6.687 -5.723 1.00 0.00 C ATOM 321 CE1 PHE A 19 2.442 -9.179 -6.943 1.00 0.00 C ATOM 322 CE2 PHE A 19 3.302 -6.905 -7.047 1.00 0.00 C ATOM 323 CZ PHE A 19 3.079 -8.150 -7.659 1.00 0.00 C ATOM 0 H PHE A 19 0.219 -5.854 -2.468 1.00 0.00 H new ATOM 0 HA PHE A 19 -0.230 -7.889 -4.329 1.00 0.00 H new ATOM 0 HB2 PHE A 19 1.939 -6.406 -3.336 1.00 0.00 H new ATOM 0 HB3 PHE A 19 2.335 -8.057 -2.901 1.00 0.00 H new ATOM 0 HD1 PHE A 19 1.539 -9.756 -5.068 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.056 -5.731 -5.254 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.276 -10.138 -7.411 1.00 0.00 H new ATOM 0 HE2 PHE A 19 3.798 -6.116 -7.593 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.396 -8.316 -8.678 1.00 0.00 H new ATOM 333 N ALA A 20 0.243 -9.007 -1.246 1.00 0.00 N ATOM 334 CA ALA A 20 0.051 -10.155 -0.358 1.00 0.00 C ATOM 335 C ALA A 20 -1.393 -10.700 -0.393 1.00 0.00 C ATOM 336 O ALA A 20 -1.606 -11.914 -0.332 1.00 0.00 O ATOM 337 CB ALA A 20 0.471 -9.743 1.058 1.00 0.00 C ATOM 0 H ALA A 20 0.521 -8.158 -0.754 1.00 0.00 H new ATOM 0 HA ALA A 20 0.675 -10.979 -0.704 1.00 0.00 H new ATOM 0 HB1 ALA A 20 0.336 -10.585 1.737 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.519 -9.445 1.054 1.00 0.00 H new ATOM 0 HB3 ALA A 20 -0.143 -8.906 1.391 1.00 0.00 H new ATOM 343 N VAL A 21 -2.394 -9.818 -0.515 1.00 0.00 N ATOM 344 CA VAL A 21 -3.806 -10.217 -0.667 1.00 0.00 C ATOM 345 C VAL A 21 -4.080 -10.756 -2.080 1.00 0.00 C ATOM 346 O VAL A 21 -4.777 -11.758 -2.232 1.00 0.00 O ATOM 347 CB VAL A 21 -4.767 -9.064 -0.314 1.00 0.00 C ATOM 348 CG1 VAL A 21 -6.236 -9.488 -0.451 1.00 0.00 C ATOM 349 CG2 VAL A 21 -4.567 -8.606 1.139 1.00 0.00 C ATOM 0 H VAL A 21 -2.252 -8.808 -0.512 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.994 -11.023 0.042 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.541 -8.257 -1.011 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.882 -8.649 -0.194 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.432 -9.795 -1.478 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -6.438 -10.321 0.222 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -5.257 -7.792 1.362 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -4.760 -9.440 1.813 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -3.542 -8.260 1.274 1.00 0.00 H new ATOM 359 N LEU A 22 -3.511 -10.152 -3.126 1.00 0.00 N ATOM 360 CA LEU A 22 -3.629 -10.641 -4.506 1.00 0.00 C ATOM 361 C LEU A 22 -3.057 -12.061 -4.677 1.00 0.00 C ATOM 362 O LEU A 22 -3.708 -12.909 -5.294 1.00 0.00 O ATOM 363 CB LEU A 22 -2.960 -9.646 -5.474 1.00 0.00 C ATOM 364 CG LEU A 22 -3.796 -8.381 -5.753 1.00 0.00 C ATOM 365 CD1 LEU A 22 -2.939 -7.350 -6.487 1.00 0.00 C ATOM 366 CD2 LEU A 22 -5.016 -8.679 -6.631 1.00 0.00 C ATOM 0 H LEU A 22 -2.951 -9.304 -3.041 1.00 0.00 H new ATOM 0 HA LEU A 22 -4.690 -10.709 -4.746 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -1.996 -9.348 -5.063 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -2.761 -10.152 -6.418 1.00 0.00 H new ATOM 0 HG LEU A 22 -4.135 -8.004 -4.788 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -3.532 -6.457 -6.683 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -2.079 -7.087 -5.871 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -2.593 -7.770 -7.431 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -5.575 -7.759 -6.801 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -4.686 -9.085 -7.587 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -5.656 -9.405 -6.130 1.00 0.00 H new ATOM 378 N SER A 23 -1.877 -12.351 -4.119 1.00 0.00 N ATOM 379 CA SER A 23 -1.270 -13.686 -4.177 1.00 0.00 C ATOM 380 C SER A 23 -2.073 -14.740 -3.400 1.00 0.00 C ATOM 381 O SER A 23 -2.370 -15.801 -3.957 1.00 0.00 O ATOM 382 CB SER A 23 0.194 -13.641 -3.727 1.00 0.00 C ATOM 383 OG SER A 23 0.328 -13.254 -2.371 1.00 0.00 O ATOM 0 H SER A 23 -1.315 -11.666 -3.614 1.00 0.00 H new ATOM 0 HA SER A 23 -1.294 -14.000 -5.220 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.646 -14.623 -3.869 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.744 -12.943 -4.358 1.00 0.00 H new ATOM 0 HG SER A 23 -0.495 -12.812 -2.074 1.00 0.00 H new ATOM 389 N ILE A 24 -2.488 -14.464 -2.153 1.00 0.00 N ATOM 390 CA ILE A 24 -3.305 -15.409 -1.366 1.00 0.00 C ATOM 391 C ILE A 24 -4.688 -15.658 -1.997 1.00 0.00 C ATOM 392 O ILE A 24 -5.191 -16.778 -1.927 1.00 0.00 O ATOM 393 CB ILE A 24 -3.389 -15.003 0.125 1.00 0.00 C ATOM 394 CG1 ILE A 24 -3.725 -16.230 1.003 1.00 0.00 C ATOM 395 CG2 ILE A 24 -4.412 -13.890 0.358 1.00 0.00 C ATOM 396 CD1 ILE A 24 -3.444 -16.011 2.495 1.00 0.00 C ATOM 0 H ILE A 24 -2.272 -13.594 -1.666 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.789 -16.368 -1.393 1.00 0.00 H new ATOM 0 HB ILE A 24 -2.411 -14.617 0.411 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -4.777 -16.482 0.873 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -3.147 -17.086 0.654 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -4.438 -13.636 1.418 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -4.130 -13.010 -0.219 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -5.398 -14.230 0.042 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -3.703 -16.913 3.050 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -2.386 -15.788 2.637 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -4.043 -15.176 2.859 1.00 0.00 H new ATOM 408 N LYS A 25 -5.294 -14.660 -2.663 1.00 0.00 N ATOM 409 CA LYS A 25 -6.565 -14.810 -3.396 1.00 0.00 C ATOM 410 C LYS A 25 -6.444 -15.812 -4.548 1.00 0.00 C ATOM 411 O LYS A 25 -7.368 -16.594 -4.783 1.00 0.00 O ATOM 412 CB LYS A 25 -7.028 -13.446 -3.941 1.00 0.00 C ATOM 413 CG LYS A 25 -7.858 -12.613 -2.953 1.00 0.00 C ATOM 414 CD LYS A 25 -9.243 -13.232 -2.690 1.00 0.00 C ATOM 415 CE LYS A 25 -10.263 -12.202 -2.181 1.00 0.00 C ATOM 416 NZ LYS A 25 -10.711 -11.279 -3.261 1.00 0.00 N ATOM 0 H LYS A 25 -4.911 -13.716 -2.709 1.00 0.00 H new ATOM 0 HA LYS A 25 -7.304 -15.195 -2.693 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.151 -12.870 -4.235 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.618 -13.611 -4.843 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.317 -12.524 -2.011 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.982 -11.604 -3.346 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.616 -13.683 -3.609 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.146 -14.034 -1.958 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -11.127 -12.722 -1.767 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.820 -11.623 -1.370 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.494 -10.691 -2.912 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -9.919 -10.668 -3.546 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.033 -11.833 -4.080 1.00 0.00 H new ATOM 430 N LYS A 26 -5.307 -15.803 -5.258 1.00 0.00 N ATOM 431 CA LYS A 26 -5.001 -16.727 -6.363 1.00 0.00 C ATOM 432 C LYS A 26 -4.645 -18.151 -5.883 1.00 0.00 C ATOM 433 O LYS A 26 -4.777 -19.094 -6.667 1.00 0.00 O ATOM 434 CB LYS A 26 -3.916 -16.090 -7.268 1.00 0.00 C ATOM 435 CG LYS A 26 -4.173 -16.288 -8.776 1.00 0.00 C ATOM 436 CD LYS A 26 -3.528 -17.548 -9.375 1.00 0.00 C ATOM 437 CE LYS A 26 -4.277 -17.976 -10.644 1.00 0.00 C ATOM 438 NZ LYS A 26 -3.751 -19.257 -11.184 1.00 0.00 N ATOM 0 H LYS A 26 -4.556 -15.138 -5.077 1.00 0.00 H new ATOM 0 HA LYS A 26 -5.902 -16.872 -6.958 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -3.859 -15.023 -7.055 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -2.946 -16.518 -7.014 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -5.249 -16.331 -8.945 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -3.801 -15.415 -9.312 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.482 -17.353 -9.610 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -3.545 -18.356 -8.644 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -5.339 -18.083 -10.422 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -4.186 -17.197 -11.401 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -4.280 -19.516 -12.041 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -2.744 -19.147 -11.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -3.860 -20.006 -10.470 1.00 0.00 H new