USER MOD reduce.3.24.130724 H: found=0, std=0, add=197, rem=0, adj=1 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 79:sc= 0.0297 USER MOD Single : A 25 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 25 N LYS A 2 2.952 18.062 6.905 1.00 0.00 N ATOM 26 CA LYS A 2 3.544 16.694 6.971 1.00 0.00 C ATOM 27 C LYS A 2 2.593 15.561 6.545 1.00 0.00 C ATOM 28 O LYS A 2 3.009 14.629 5.860 1.00 0.00 O ATOM 29 CB LYS A 2 4.089 16.434 8.394 1.00 0.00 C ATOM 30 CG LYS A 2 5.206 17.411 8.830 1.00 0.00 C ATOM 31 CD LYS A 2 5.101 17.868 10.298 1.00 0.00 C ATOM 32 CE LYS A 2 3.882 18.776 10.540 1.00 0.00 C ATOM 33 NZ LYS A 2 3.851 19.315 11.926 1.00 0.00 N ATOM 0 HA LYS A 2 4.352 16.679 6.239 1.00 0.00 H new ATOM 0 HB2 LYS A 2 3.265 16.500 9.105 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.472 15.415 8.444 1.00 0.00 H new ATOM 0 HG2 LYS A 2 6.173 16.932 8.678 1.00 0.00 H new ATOM 0 HG3 LYS A 2 5.179 18.289 8.184 1.00 0.00 H new ATOM 0 HD2 LYS A 2 5.034 16.993 10.945 1.00 0.00 H new ATOM 0 HD3 LYS A 2 6.010 18.401 10.576 1.00 0.00 H new ATOM 0 HE2 LYS A 2 3.900 19.603 9.830 1.00 0.00 H new ATOM 0 HE3 LYS A 2 2.968 18.213 10.350 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 3.014 19.921 12.044 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 3.807 18.527 12.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 4.710 19.874 12.100 1.00 0.00 H new ATOM 47 N LYS A 3 1.303 15.667 6.885 1.00 0.00 N ATOM 48 CA LYS A 3 0.216 14.747 6.486 1.00 0.00 C ATOM 49 C LYS A 3 0.149 14.487 4.969 1.00 0.00 C ATOM 50 O LYS A 3 -0.039 13.343 4.555 1.00 0.00 O ATOM 51 CB LYS A 3 -1.133 15.246 7.056 1.00 0.00 C ATOM 52 CG LYS A 3 -1.466 16.710 6.696 1.00 0.00 C ATOM 53 CD LYS A 3 -2.777 17.225 7.312 1.00 0.00 C ATOM 54 CE LYS A 3 -4.004 16.838 6.476 1.00 0.00 C ATOM 55 NZ LYS A 3 -5.233 17.508 6.977 1.00 0.00 N ATOM 0 H LYS A 3 0.967 16.430 7.473 1.00 0.00 H new ATOM 0 HA LYS A 3 0.442 13.773 6.921 1.00 0.00 H new ATOM 0 HB2 LYS A 3 -1.931 14.602 6.688 1.00 0.00 H new ATOM 0 HB3 LYS A 3 -1.117 15.145 8.141 1.00 0.00 H new ATOM 0 HG2 LYS A 3 -0.647 17.349 7.025 1.00 0.00 H new ATOM 0 HG3 LYS A 3 -1.526 16.802 5.612 1.00 0.00 H new ATOM 0 HD2 LYS A 3 -2.885 16.823 8.319 1.00 0.00 H new ATOM 0 HD3 LYS A 3 -2.731 18.310 7.405 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -3.837 17.111 5.434 1.00 0.00 H new ATOM 0 HE3 LYS A 3 -4.140 15.757 6.504 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -6.045 17.226 6.392 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 -5.404 17.227 7.964 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 -5.111 18.540 6.927 1.00 0.00 H new ATOM 69 N LEU A 4 0.364 15.513 4.136 1.00 0.00 N ATOM 70 CA LEU A 4 0.417 15.397 2.670 1.00 0.00 C ATOM 71 C LEU A 4 1.645 14.609 2.187 1.00 0.00 C ATOM 72 O LEU A 4 1.563 13.915 1.177 1.00 0.00 O ATOM 73 CB LEU A 4 0.385 16.798 2.010 1.00 0.00 C ATOM 74 CG LEU A 4 -1.000 17.314 1.577 1.00 0.00 C ATOM 75 CD1 LEU A 4 -1.616 16.453 0.471 1.00 0.00 C ATOM 76 CD2 LEU A 4 -1.988 17.420 2.739 1.00 0.00 C ATOM 0 H LEU A 4 0.509 16.467 4.467 1.00 0.00 H new ATOM 0 HA LEU A 4 -0.467 14.837 2.365 1.00 0.00 H new ATOM 0 HB2 LEU A 4 0.815 17.516 2.709 1.00 0.00 H new ATOM 0 HB3 LEU A 4 1.033 16.779 1.134 1.00 0.00 H new ATOM 0 HG LEU A 4 -0.819 18.317 1.191 1.00 0.00 H new ATOM 0 HD11 LEU A 4 -2.592 16.855 0.198 1.00 0.00 H new ATOM 0 HD12 LEU A 4 -0.963 16.460 -0.402 1.00 0.00 H new ATOM 0 HD13 LEU A 4 -1.732 15.430 0.828 1.00 0.00 H new ATOM 0 HD21 LEU A 4 -2.945 17.789 2.370 1.00 0.00 H new ATOM 0 HD22 LEU A 4 -2.127 16.437 3.189 1.00 0.00 H new ATOM 0 HD23 LEU A 4 -1.597 18.110 3.487 1.00 0.00 H new ATOM 88 N PHE A 5 2.770 14.675 2.904 1.00 0.00 N ATOM 89 CA PHE A 5 3.964 13.882 2.596 1.00 0.00 C ATOM 90 C PHE A 5 3.685 12.387 2.806 1.00 0.00 C ATOM 91 O PHE A 5 3.919 11.558 1.924 1.00 0.00 O ATOM 92 CB PHE A 5 5.142 14.359 3.465 1.00 0.00 C ATOM 93 CG PHE A 5 6.491 13.946 2.919 1.00 0.00 C ATOM 94 CD1 PHE A 5 6.920 12.609 3.015 1.00 0.00 C ATOM 95 CD2 PHE A 5 7.304 14.902 2.286 1.00 0.00 C ATOM 96 CE1 PHE A 5 8.146 12.224 2.440 1.00 0.00 C ATOM 97 CE2 PHE A 5 8.533 14.520 1.718 1.00 0.00 C ATOM 98 CZ PHE A 5 8.950 13.178 1.787 1.00 0.00 C ATOM 0 H PHE A 5 2.879 15.281 3.717 1.00 0.00 H new ATOM 0 HA PHE A 5 4.230 14.023 1.548 1.00 0.00 H new ATOM 0 HB2 PHE A 5 5.108 15.445 3.547 1.00 0.00 H new ATOM 0 HB3 PHE A 5 5.027 13.959 4.472 1.00 0.00 H new ATOM 0 HD1 PHE A 5 6.310 11.880 3.528 1.00 0.00 H new ATOM 0 HD2 PHE A 5 6.984 15.932 2.236 1.00 0.00 H new ATOM 0 HE1 PHE A 5 8.470 11.196 2.500 1.00 0.00 H new ATOM 0 HE2 PHE A 5 9.155 15.255 1.230 1.00 0.00 H new ATOM 0 HZ PHE A 5 9.886 12.880 1.339 1.00 0.00 H new ATOM 108 N ILE A 6 3.143 12.048 3.980 1.00 0.00 N ATOM 109 CA ILE A 6 2.803 10.680 4.403 1.00 0.00 C ATOM 110 C ILE A 6 1.738 10.067 3.473 1.00 0.00 C ATOM 111 O ILE A 6 1.818 8.885 3.133 1.00 0.00 O ATOM 112 CB ILE A 6 2.409 10.686 5.896 1.00 0.00 C ATOM 113 CG1 ILE A 6 3.609 11.163 6.758 1.00 0.00 C ATOM 114 CG2 ILE A 6 1.982 9.285 6.373 1.00 0.00 C ATOM 115 CD1 ILE A 6 3.171 11.835 8.061 1.00 0.00 C ATOM 0 H ILE A 6 2.919 12.744 4.691 1.00 0.00 H new ATOM 0 HA ILE A 6 3.672 10.029 4.311 1.00 0.00 H new ATOM 0 HB ILE A 6 1.566 11.367 6.011 1.00 0.00 H new ATOM 0 HG12 ILE A 6 4.246 10.309 6.991 1.00 0.00 H new ATOM 0 HG13 ILE A 6 4.212 11.862 6.179 1.00 0.00 H new ATOM 0 HG21 ILE A 6 1.712 9.327 7.428 1.00 0.00 H new ATOM 0 HG22 ILE A 6 1.124 8.949 5.791 1.00 0.00 H new ATOM 0 HG23 ILE A 6 2.808 8.587 6.237 1.00 0.00 H new ATOM 0 HD11 ILE A 6 4.051 12.148 8.623 1.00 0.00 H new ATOM 0 HD12 ILE A 6 2.558 12.707 7.833 1.00 0.00 H new ATOM 0 HD13 ILE A 6 2.592 11.130 8.657 1.00 0.00 H new ATOM 127 N MET A 7 0.786 10.874 2.985 1.00 0.00 N ATOM 128 CA MET A 7 -0.237 10.468 2.006 1.00 0.00 C ATOM 129 C MET A 7 0.378 9.892 0.713 1.00 0.00 C ATOM 130 O MET A 7 -0.137 8.909 0.175 1.00 0.00 O ATOM 131 CB MET A 7 -1.126 11.678 1.663 1.00 0.00 C ATOM 132 CG MET A 7 -2.328 11.843 2.597 1.00 0.00 C ATOM 133 SD MET A 7 -3.745 10.802 2.142 1.00 0.00 S ATOM 134 CE MET A 7 -5.053 11.619 3.097 1.00 0.00 C ATOM 0 H MET A 7 0.702 11.851 3.266 1.00 0.00 H new ATOM 0 HA MET A 7 -0.831 9.676 2.462 1.00 0.00 H new ATOM 0 HB2 MET A 7 -0.521 12.584 1.700 1.00 0.00 H new ATOM 0 HB3 MET A 7 -1.484 11.576 0.639 1.00 0.00 H new ATOM 0 HG2 MET A 7 -2.023 11.603 3.615 1.00 0.00 H new ATOM 0 HG3 MET A 7 -2.639 12.888 2.595 1.00 0.00 H new ATOM 0 HE1 MET A 7 -5.999 11.104 2.932 1.00 0.00 H new ATOM 0 HE2 MET A 7 -4.803 11.588 4.157 1.00 0.00 H new ATOM 0 HE3 MET A 7 -5.144 12.657 2.776 1.00 0.00 H new ATOM 144 N ILE A 8 1.482 10.471 0.216 1.00 0.00 N ATOM 145 CA ILE A 8 2.175 10.029 -1.010 1.00 0.00 C ATOM 146 C ILE A 8 2.842 8.663 -0.791 1.00 0.00 C ATOM 147 O ILE A 8 2.574 7.712 -1.530 1.00 0.00 O ATOM 148 CB ILE A 8 3.224 11.081 -1.461 1.00 0.00 C ATOM 149 CG1 ILE A 8 2.549 12.434 -1.780 1.00 0.00 C ATOM 150 CG2 ILE A 8 3.990 10.588 -2.706 1.00 0.00 C ATOM 151 CD1 ILE A 8 3.528 13.616 -1.800 1.00 0.00 C ATOM 0 H ILE A 8 1.928 11.273 0.661 1.00 0.00 H new ATOM 0 HA ILE A 8 1.433 9.927 -1.802 1.00 0.00 H new ATOM 0 HB ILE A 8 3.925 11.219 -0.638 1.00 0.00 H new ATOM 0 HG12 ILE A 8 2.055 12.365 -2.749 1.00 0.00 H new ATOM 0 HG13 ILE A 8 1.773 12.628 -1.040 1.00 0.00 H new ATOM 0 HG21 ILE A 8 4.720 11.340 -3.005 1.00 0.00 H new ATOM 0 HG22 ILE A 8 4.504 9.656 -2.471 1.00 0.00 H new ATOM 0 HG23 ILE A 8 3.288 10.419 -3.522 1.00 0.00 H new ATOM 0 HD11 ILE A 8 2.986 14.533 -2.030 1.00 0.00 H new ATOM 0 HD12 ILE A 8 4.004 13.711 -0.824 1.00 0.00 H new ATOM 0 HD13 ILE A 8 4.290 13.444 -2.560 1.00 0.00 H new ATOM 163 N VAL A 9 3.673 8.542 0.250 1.00 0.00 N ATOM 164 CA VAL A 9 4.428 7.305 0.550 1.00 0.00 C ATOM 165 C VAL A 9 3.518 6.141 0.966 1.00 0.00 C ATOM 166 O VAL A 9 3.811 4.984 0.662 1.00 0.00 O ATOM 167 CB VAL A 9 5.543 7.541 1.592 1.00 0.00 C ATOM 168 CG1 VAL A 9 6.584 8.537 1.064 1.00 0.00 C ATOM 169 CG2 VAL A 9 5.034 8.061 2.934 1.00 0.00 C ATOM 0 H VAL A 9 3.846 9.297 0.914 1.00 0.00 H new ATOM 0 HA VAL A 9 4.907 7.015 -0.385 1.00 0.00 H new ATOM 0 HB VAL A 9 5.986 6.559 1.756 1.00 0.00 H new ATOM 0 HG11 VAL A 9 7.359 8.687 1.816 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.034 8.144 0.152 1.00 0.00 H new ATOM 0 HG13 VAL A 9 6.100 9.489 0.848 1.00 0.00 H new ATOM 0 HG21 VAL A 9 5.875 8.202 3.612 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.524 9.013 2.786 1.00 0.00 H new ATOM 0 HG23 VAL A 9 4.338 7.340 3.363 1.00 0.00 H new ATOM 179 N GLY A 10 2.370 6.442 1.585 1.00 0.00 N ATOM 180 CA GLY A 10 1.348 5.467 1.974 1.00 0.00 C ATOM 181 C GLY A 10 0.706 4.724 0.798 1.00 0.00 C ATOM 182 O GLY A 10 0.251 3.594 0.974 1.00 0.00 O ATOM 0 H GLY A 10 2.121 7.399 1.836 1.00 0.00 H new ATOM 0 HA2 GLY A 10 1.796 4.737 2.648 1.00 0.00 H new ATOM 0 HA3 GLY A 10 0.567 5.981 2.534 1.00 0.00 H new ATOM 186 N GLY A 11 0.700 5.309 -0.406 1.00 0.00 N ATOM 187 CA GLY A 11 0.207 4.660 -1.626 1.00 0.00 C ATOM 188 C GLY A 11 1.086 3.474 -2.036 1.00 0.00 C ATOM 189 O GLY A 11 0.595 2.357 -2.205 1.00 0.00 O ATOM 0 H GLY A 11 1.041 6.257 -0.562 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -0.815 4.317 -1.467 1.00 0.00 H new ATOM 0 HA3 GLY A 11 0.177 5.387 -2.437 1.00 0.00 H new ATOM 193 N LEU A 12 2.400 3.708 -2.139 1.00 0.00 N ATOM 194 CA LEU A 12 3.424 2.700 -2.431 1.00 0.00 C ATOM 195 C LEU A 12 3.429 1.541 -1.419 1.00 0.00 C ATOM 196 O LEU A 12 3.342 0.371 -1.797 1.00 0.00 O ATOM 197 CB LEU A 12 4.805 3.400 -2.496 1.00 0.00 C ATOM 198 CG LEU A 12 5.578 3.178 -3.805 1.00 0.00 C ATOM 199 CD1 LEU A 12 5.831 1.693 -4.066 1.00 0.00 C ATOM 200 CD2 LEU A 12 4.847 3.813 -4.989 1.00 0.00 C ATOM 0 H LEU A 12 2.793 4.641 -2.016 1.00 0.00 H new ATOM 0 HA LEU A 12 3.192 2.244 -3.394 1.00 0.00 H new ATOM 0 HB2 LEU A 12 4.661 4.471 -2.352 1.00 0.00 H new ATOM 0 HB3 LEU A 12 5.416 3.046 -1.665 1.00 0.00 H new ATOM 0 HG LEU A 12 6.546 3.667 -3.695 1.00 0.00 H new ATOM 0 HD11 LEU A 12 6.380 1.576 -5.000 1.00 0.00 H new ATOM 0 HD12 LEU A 12 6.416 1.274 -3.247 1.00 0.00 H new ATOM 0 HD13 LEU A 12 4.878 1.169 -4.137 1.00 0.00 H new ATOM 0 HD21 LEU A 12 5.416 3.641 -5.903 1.00 0.00 H new ATOM 0 HD22 LEU A 12 3.858 3.366 -5.088 1.00 0.00 H new ATOM 0 HD23 LEU A 12 4.746 4.885 -4.821 1.00 0.00 H new ATOM 278 N ILE A 17 1.010 -4.307 0.603 1.00 0.00 N ATOM 279 CA ILE A 17 0.039 -4.983 1.479 1.00 0.00 C ATOM 280 C ILE A 17 -1.087 -5.591 0.629 1.00 0.00 C ATOM 281 O ILE A 17 -1.386 -6.782 0.737 1.00 0.00 O ATOM 282 CB ILE A 17 -0.504 -4.009 2.555 1.00 0.00 C ATOM 283 CG1 ILE A 17 0.639 -3.490 3.462 1.00 0.00 C ATOM 284 CG2 ILE A 17 -1.571 -4.714 3.413 1.00 0.00 C ATOM 285 CD1 ILE A 17 0.254 -2.255 4.284 1.00 0.00 C ATOM 0 HA ILE A 17 0.536 -5.794 2.011 1.00 0.00 H new ATOM 0 HB ILE A 17 -0.953 -3.156 2.046 1.00 0.00 H new ATOM 0 HG12 ILE A 17 0.945 -4.287 4.140 1.00 0.00 H new ATOM 0 HG13 ILE A 17 1.503 -3.250 2.843 1.00 0.00 H new ATOM 0 HG21 ILE A 17 -1.947 -4.022 4.167 1.00 0.00 H new ATOM 0 HG22 ILE A 17 -2.394 -5.039 2.776 1.00 0.00 H new ATOM 0 HG23 ILE A 17 -1.128 -5.580 3.904 1.00 0.00 H new ATOM 0 HD11 ILE A 17 1.102 -1.946 4.896 1.00 0.00 H new ATOM 0 HD12 ILE A 17 -0.024 -1.443 3.612 1.00 0.00 H new ATOM 0 HD13 ILE A 17 -0.590 -2.496 4.930 1.00 0.00 H new ATOM 297 N VAL A 18 -1.687 -4.786 -0.252 1.00 0.00 N ATOM 298 CA VAL A 18 -2.780 -5.197 -1.148 1.00 0.00 C ATOM 299 C VAL A 18 -2.351 -6.331 -2.091 1.00 0.00 C ATOM 300 O VAL A 18 -3.089 -7.299 -2.270 1.00 0.00 O ATOM 301 CB VAL A 18 -3.327 -3.976 -1.922 1.00 0.00 C ATOM 302 CG1 VAL A 18 -4.389 -4.353 -2.962 1.00 0.00 C ATOM 303 CG2 VAL A 18 -3.996 -2.978 -0.964 1.00 0.00 C ATOM 0 H VAL A 18 -1.423 -3.808 -0.368 1.00 0.00 H new ATOM 0 HA VAL A 18 -3.588 -5.597 -0.536 1.00 0.00 H new ATOM 0 HB VAL A 18 -2.460 -3.543 -2.421 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -4.734 -3.454 -3.472 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -3.958 -5.040 -3.690 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -5.231 -4.834 -2.464 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -4.373 -2.127 -1.531 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.823 -3.467 -0.449 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -3.267 -2.632 -0.232 1.00 0.00 H new ATOM 313 N PHE A 19 -1.141 -6.257 -2.654 1.00 0.00 N ATOM 314 CA PHE A 19 -0.537 -7.273 -3.521 1.00 0.00 C ATOM 315 C PHE A 19 -0.348 -8.621 -2.811 1.00 0.00 C ATOM 316 O PHE A 19 -0.679 -9.663 -3.381 1.00 0.00 O ATOM 317 CB PHE A 19 0.805 -6.753 -4.058 1.00 0.00 C ATOM 318 CG PHE A 19 1.580 -7.781 -4.860 1.00 0.00 C ATOM 319 CD1 PHE A 19 1.163 -8.119 -6.162 1.00 0.00 C ATOM 320 CD2 PHE A 19 2.688 -8.435 -4.288 1.00 0.00 C ATOM 321 CE1 PHE A 19 1.850 -9.109 -6.887 1.00 0.00 C ATOM 322 CE2 PHE A 19 3.376 -9.424 -5.015 1.00 0.00 C ATOM 323 CZ PHE A 19 2.957 -9.762 -6.313 1.00 0.00 C ATOM 0 H PHE A 19 -0.530 -5.453 -2.512 1.00 0.00 H new ATOM 0 HA PHE A 19 -1.224 -7.453 -4.348 1.00 0.00 H new ATOM 0 HB2 PHE A 19 0.622 -5.880 -4.684 1.00 0.00 H new ATOM 0 HB3 PHE A 19 1.418 -6.422 -3.220 1.00 0.00 H new ATOM 0 HD1 PHE A 19 0.315 -7.617 -6.604 1.00 0.00 H new ATOM 0 HD2 PHE A 19 3.010 -8.177 -3.290 1.00 0.00 H new ATOM 0 HE1 PHE A 19 1.528 -9.368 -7.885 1.00 0.00 H new ATOM 0 HE2 PHE A 19 4.227 -9.924 -4.575 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.484 -10.522 -6.870 1.00 0.00 H new ATOM 333 N ALA A 20 0.143 -8.619 -1.566 1.00 0.00 N ATOM 334 CA ALA A 20 0.284 -9.832 -0.760 1.00 0.00 C ATOM 335 C ALA A 20 -1.070 -10.546 -0.566 1.00 0.00 C ATOM 336 O ALA A 20 -1.173 -11.759 -0.770 1.00 0.00 O ATOM 337 CB ALA A 20 0.939 -9.458 0.575 1.00 0.00 C ATOM 0 H ALA A 20 0.454 -7.772 -1.090 1.00 0.00 H new ATOM 0 HA ALA A 20 0.923 -10.545 -1.281 1.00 0.00 H new ATOM 0 HB1 ALA A 20 1.051 -10.352 1.188 1.00 0.00 H new ATOM 0 HB2 ALA A 20 1.920 -9.020 0.389 1.00 0.00 H new ATOM 0 HB3 ALA A 20 0.312 -8.736 1.098 1.00 0.00 H new ATOM 343 N VAL A 21 -2.121 -9.785 -0.235 1.00 0.00 N ATOM 344 CA VAL A 21 -3.499 -10.285 -0.098 1.00 0.00 C ATOM 345 C VAL A 21 -4.065 -10.776 -1.442 1.00 0.00 C ATOM 346 O VAL A 21 -4.698 -11.828 -1.489 1.00 0.00 O ATOM 347 CB VAL A 21 -4.412 -9.221 0.554 1.00 0.00 C ATOM 348 CG1 VAL A 21 -5.868 -9.689 0.677 1.00 0.00 C ATOM 349 CG2 VAL A 21 -3.928 -8.895 1.976 1.00 0.00 C ATOM 0 H VAL A 21 -2.038 -8.785 -0.051 1.00 0.00 H new ATOM 0 HA VAL A 21 -3.472 -11.149 0.566 1.00 0.00 H new ATOM 0 HB VAL A 21 -4.363 -8.349 -0.098 1.00 0.00 H new ATOM 0 HG11 VAL A 21 -6.465 -8.904 1.141 1.00 0.00 H new ATOM 0 HG12 VAL A 21 -6.265 -9.908 -0.314 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -5.910 -10.588 1.292 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -4.582 -8.144 2.420 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -3.949 -9.800 2.584 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -2.909 -8.509 1.934 1.00 0.00 H new ATOM 359 N LEU A 22 -3.811 -10.083 -2.556 1.00 0.00 N ATOM 360 CA LEU A 22 -4.224 -10.531 -3.895 1.00 0.00 C ATOM 361 C LEU A 22 -3.568 -11.863 -4.298 1.00 0.00 C ATOM 362 O LEU A 22 -4.240 -12.759 -4.816 1.00 0.00 O ATOM 363 CB LEU A 22 -3.912 -9.428 -4.931 1.00 0.00 C ATOM 364 CG LEU A 22 -5.111 -8.505 -5.206 1.00 0.00 C ATOM 365 CD1 LEU A 22 -4.650 -7.239 -5.929 1.00 0.00 C ATOM 366 CD2 LEU A 22 -6.147 -9.201 -6.097 1.00 0.00 C ATOM 0 H LEU A 22 -3.312 -9.193 -2.558 1.00 0.00 H new ATOM 0 HA LEU A 22 -5.299 -10.711 -3.869 1.00 0.00 H new ATOM 0 HB2 LEU A 22 -3.074 -8.829 -4.575 1.00 0.00 H new ATOM 0 HB3 LEU A 22 -3.597 -9.893 -5.865 1.00 0.00 H new ATOM 0 HG LEU A 22 -5.557 -8.256 -4.243 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -5.509 -6.595 -6.118 1.00 0.00 H new ATOM 0 HD12 LEU A 22 -3.927 -6.709 -5.309 1.00 0.00 H new ATOM 0 HD13 LEU A 22 -4.185 -7.510 -6.877 1.00 0.00 H new ATOM 0 HD21 LEU A 22 -6.984 -8.527 -6.276 1.00 0.00 H new ATOM 0 HD22 LEU A 22 -5.687 -9.469 -7.048 1.00 0.00 H new ATOM 0 HD23 LEU A 22 -6.507 -10.102 -5.601 1.00 0.00 H new ATOM 378 N SER A 23 -2.268 -12.011 -4.033 1.00 0.00 N ATOM 379 CA SER A 23 -1.506 -13.233 -4.305 1.00 0.00 C ATOM 380 C SER A 23 -2.006 -14.422 -3.478 1.00 0.00 C ATOM 381 O SER A 23 -2.316 -15.471 -4.046 1.00 0.00 O ATOM 382 CB SER A 23 -0.011 -13.003 -4.070 1.00 0.00 C ATOM 383 OG SER A 23 0.517 -12.120 -5.046 1.00 0.00 O ATOM 0 H SER A 23 -1.704 -11.271 -3.615 1.00 0.00 H new ATOM 0 HA SER A 23 -1.662 -13.482 -5.355 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.147 -12.589 -3.074 1.00 0.00 H new ATOM 0 HB3 SER A 23 0.519 -13.955 -4.108 1.00 0.00 H new ATOM 0 HG SER A 23 0.285 -11.197 -4.812 1.00 0.00 H new ATOM 389 N ILE A 24 -2.142 -14.276 -2.150 1.00 0.00 N ATOM 390 CA ILE A 24 -2.673 -15.348 -1.288 1.00 0.00 C ATOM 391 C ILE A 24 -4.133 -15.702 -1.623 1.00 0.00 C ATOM 392 O ILE A 24 -4.506 -16.868 -1.516 1.00 0.00 O ATOM 393 CB ILE A 24 -2.466 -15.026 0.213 1.00 0.00 C ATOM 394 CG1 ILE A 24 -2.523 -16.311 1.068 1.00 0.00 C ATOM 395 CG2 ILE A 24 -3.486 -14.003 0.711 1.00 0.00 C ATOM 396 CD1 ILE A 24 -1.989 -16.123 2.493 1.00 0.00 C ATOM 0 H ILE A 24 -1.891 -13.424 -1.648 1.00 0.00 H new ATOM 0 HA ILE A 24 -2.093 -16.246 -1.500 1.00 0.00 H new ATOM 0 HB ILE A 24 -1.474 -14.587 0.319 1.00 0.00 H new ATOM 0 HG12 ILE A 24 -3.555 -16.659 1.118 1.00 0.00 H new ATOM 0 HG13 ILE A 24 -1.947 -17.093 0.573 1.00 0.00 H new ATOM 0 HG21 ILE A 24 -3.312 -13.800 1.768 1.00 0.00 H new ATOM 0 HG22 ILE A 24 -3.382 -13.079 0.142 1.00 0.00 H new ATOM 0 HG23 ILE A 24 -4.493 -14.399 0.579 1.00 0.00 H new ATOM 0 HD11 ILE A 24 -2.060 -17.066 3.035 1.00 0.00 H new ATOM 0 HD12 ILE A 24 -0.947 -15.805 2.452 1.00 0.00 H new ATOM 0 HD13 ILE A 24 -2.580 -15.364 3.006 1.00 0.00 H new ATOM 408 N LYS A 25 -4.955 -14.745 -2.088 1.00 0.00 N ATOM 409 CA LYS A 25 -6.337 -14.991 -2.541 1.00 0.00 C ATOM 410 C LYS A 25 -6.397 -15.895 -3.774 1.00 0.00 C ATOM 411 O LYS A 25 -7.260 -16.772 -3.838 1.00 0.00 O ATOM 412 CB LYS A 25 -7.048 -13.651 -2.820 1.00 0.00 C ATOM 413 CG LYS A 25 -7.694 -13.036 -1.564 1.00 0.00 C ATOM 414 CD LYS A 25 -9.191 -13.369 -1.431 1.00 0.00 C ATOM 415 CE LYS A 25 -9.471 -14.872 -1.292 1.00 0.00 C ATOM 416 NZ LYS A 25 -10.930 -15.157 -1.267 1.00 0.00 N ATOM 0 H LYS A 25 -4.676 -13.767 -2.161 1.00 0.00 H new ATOM 0 HA LYS A 25 -6.853 -15.517 -1.738 1.00 0.00 H new ATOM 0 HB2 LYS A 25 -6.329 -12.944 -3.234 1.00 0.00 H new ATOM 0 HB3 LYS A 25 -7.816 -13.805 -3.578 1.00 0.00 H new ATOM 0 HG2 LYS A 25 -7.168 -13.395 -0.679 1.00 0.00 H new ATOM 0 HG3 LYS A 25 -7.570 -11.953 -1.592 1.00 0.00 H new ATOM 0 HD2 LYS A 25 -9.595 -12.850 -0.562 1.00 0.00 H new ATOM 0 HD3 LYS A 25 -9.720 -12.988 -2.305 1.00 0.00 H new ATOM 0 HE2 LYS A 25 -9.009 -15.407 -2.122 1.00 0.00 H new ATOM 0 HE3 LYS A 25 -9.011 -15.245 -0.377 1.00 0.00 H new ATOM 0 HZ1 LYS A 25 -11.082 -16.181 -1.172 1.00 0.00 H new ATOM 0 HZ2 LYS A 25 -11.366 -14.666 -0.460 1.00 0.00 H new ATOM 0 HZ3 LYS A 25 -11.364 -14.823 -2.151 1.00 0.00 H new ATOM 430 N LYS A 26 -5.484 -15.708 -4.737 1.00 0.00 N ATOM 431 CA LYS A 26 -5.348 -16.561 -5.934 1.00 0.00 C ATOM 432 C LYS A 26 -4.703 -17.936 -5.669 1.00 0.00 C ATOM 433 O LYS A 26 -4.850 -18.820 -6.518 1.00 0.00 O ATOM 434 CB LYS A 26 -4.597 -15.807 -7.054 1.00 0.00 C ATOM 435 CG LYS A 26 -5.556 -15.266 -8.129 1.00 0.00 C ATOM 436 CD LYS A 26 -6.290 -13.980 -7.723 1.00 0.00 C ATOM 437 CE LYS A 26 -7.416 -13.705 -8.733 1.00 0.00 C ATOM 438 NZ LYS A 26 -7.786 -12.266 -8.787 1.00 0.00 N ATOM 0 H LYS A 26 -4.805 -14.947 -4.709 1.00 0.00 H new ATOM 0 HA LYS A 26 -6.366 -16.779 -6.257 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -4.035 -14.980 -6.620 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.872 -16.476 -7.518 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -4.992 -15.077 -9.042 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -6.293 -16.034 -8.363 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -6.702 -14.083 -6.719 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -5.594 -13.141 -7.698 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.101 -14.034 -9.723 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -8.293 -14.294 -8.465 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -8.548 -12.129 -9.481 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -8.112 -11.956 -7.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -6.957 -11.705 -9.068 1.00 0.00 H new