USER MOD reduce.3.24.130724 H: found=0, std=0, add=383, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 381 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 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 SER OG : rot 180:sc= 0 USER MOD Single : A 6 MET CE :methyl 159:sc= -0.201 (180deg=-0.775) USER MOD Single : A 10 LYS NZ :NH3+ -105:sc= 0.0668 (180deg=-0.141) USER MOD Single : A 13 LYS NZ :NH3+ 169:sc=-0.00206 (180deg=-0.09) USER MOD Single : A 18 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 21 LYS NZ :NH3+ 157:sc= -0.0808 (180deg=-0.523) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 ASN : amide:sc= -0.398 X(o=-0.4,f=0) USER MOD Single : A 32 GLN : amide:sc= -0.856 X(o=-0.86,f=-0.6) USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 LYS NZ :NH3+ -134:sc= -0.387 (180deg=-1.43!) USER MOD Single : A 47 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 21.127 -7.789 -15.370 1.00 0.00 N ATOM 2 CA MET A 1 21.326 -8.168 -13.976 1.00 0.00 C ATOM 3 C MET A 1 20.459 -7.317 -13.052 1.00 0.00 C ATOM 4 O MET A 1 19.639 -7.840 -12.299 1.00 0.00 O ATOM 5 CB MET A 1 22.799 -8.021 -13.590 1.00 0.00 C ATOM 6 CG MET A 1 23.155 -8.708 -12.281 1.00 0.00 C ATOM 7 SD MET A 1 22.939 -7.631 -10.851 1.00 0.00 S ATOM 8 CE MET A 1 22.781 -8.839 -9.538 1.00 0.00 C ATOM 0 H1 MET A 1 21.727 -8.381 -15.980 1.00 0.00 H new ATOM 0 H2 MET A 1 20.129 -7.926 -15.628 1.00 0.00 H new ATOM 0 H3 MET A 1 21.383 -6.789 -15.498 1.00 0.00 H new ATOM 0 HA MET A 1 21.031 -9.211 -13.864 1.00 0.00 H new ATOM 0 HB2 MET A 1 23.418 -8.433 -14.387 1.00 0.00 H new ATOM 0 HB3 MET A 1 23.042 -6.961 -13.513 1.00 0.00 H new ATOM 0 HG2 MET A 1 22.534 -9.595 -12.160 1.00 0.00 H new ATOM 0 HG3 MET A 1 24.190 -9.047 -12.323 1.00 0.00 H new ATOM 0 HE1 MET A 1 22.641 -8.326 -8.587 1.00 0.00 H new ATOM 0 HE2 MET A 1 21.921 -9.480 -9.735 1.00 0.00 H new ATOM 0 HE3 MET A 1 23.684 -9.447 -9.493 1.00 0.00 H new ATOM 18 N GLY A 2 20.647 -6.002 -13.116 1.00 0.00 N ATOM 19 CA GLY A 2 19.875 -5.101 -12.280 1.00 0.00 C ATOM 20 C GLY A 2 18.525 -4.766 -12.882 1.00 0.00 C ATOM 21 O GLY A 2 17.596 -5.572 -12.828 1.00 0.00 O ATOM 0 H GLY A 2 21.320 -5.545 -13.732 1.00 0.00 H new ATOM 0 HA2 GLY A 2 19.730 -5.555 -11.300 1.00 0.00 H new ATOM 0 HA3 GLY A 2 20.439 -4.181 -12.125 1.00 0.00 H new ATOM 25 N VAL A 3 18.414 -3.572 -13.455 1.00 0.00 N ATOM 26 CA VAL A 3 17.167 -3.131 -14.069 1.00 0.00 C ATOM 27 C VAL A 3 16.065 -2.979 -13.026 1.00 0.00 C ATOM 28 O VAL A 3 14.983 -3.549 -13.164 1.00 0.00 O ATOM 29 CB VAL A 3 16.697 -4.116 -15.155 1.00 0.00 C ATOM 30 CG1 VAL A 3 15.578 -3.504 -15.984 1.00 0.00 C ATOM 31 CG2 VAL A 3 17.864 -4.528 -16.041 1.00 0.00 C ATOM 0 H VAL A 3 19.173 -2.892 -13.507 1.00 0.00 H new ATOM 0 HA VAL A 3 17.366 -2.163 -14.528 1.00 0.00 H new ATOM 0 HB VAL A 3 16.307 -5.009 -14.667 1.00 0.00 H new ATOM 0 HG11 VAL A 3 15.259 -4.215 -16.746 1.00 0.00 H new ATOM 0 HG12 VAL A 3 14.735 -3.264 -15.336 1.00 0.00 H new ATOM 0 HG13 VAL A 3 15.937 -2.594 -16.464 1.00 0.00 H new ATOM 0 HG21 VAL A 3 17.514 -5.224 -16.803 1.00 0.00 H new ATOM 0 HG22 VAL A 3 18.285 -3.645 -16.522 1.00 0.00 H new ATOM 0 HG23 VAL A 3 18.630 -5.010 -15.433 1.00 0.00 H new ATOM 41 N SER A 4 16.349 -2.205 -11.983 1.00 0.00 N ATOM 42 CA SER A 4 15.383 -1.980 -10.914 1.00 0.00 C ATOM 43 C SER A 4 14.893 -3.304 -10.336 1.00 0.00 C ATOM 44 O SER A 4 13.739 -3.688 -10.525 1.00 0.00 O ATOM 45 CB SER A 4 14.195 -1.167 -11.434 1.00 0.00 C ATOM 46 OG SER A 4 13.585 -0.430 -10.388 1.00 0.00 O ATOM 0 H SER A 4 17.239 -1.724 -11.856 1.00 0.00 H new ATOM 0 HA SER A 4 15.879 -1.419 -10.122 1.00 0.00 H new ATOM 0 HB2 SER A 4 14.531 -0.485 -12.216 1.00 0.00 H new ATOM 0 HB3 SER A 4 13.463 -1.836 -11.887 1.00 0.00 H new ATOM 0 HG SER A 4 12.830 0.082 -10.746 1.00 0.00 H new ATOM 52 N VAL A 5 15.780 -3.999 -9.630 1.00 0.00 N ATOM 53 CA VAL A 5 15.439 -5.280 -9.023 1.00 0.00 C ATOM 54 C VAL A 5 15.709 -5.266 -7.523 1.00 0.00 C ATOM 55 O VAL A 5 15.925 -6.312 -6.911 1.00 0.00 O ATOM 56 CB VAL A 5 16.233 -6.434 -9.665 1.00 0.00 C ATOM 57 CG1 VAL A 5 15.668 -6.772 -11.036 1.00 0.00 C ATOM 58 CG2 VAL A 5 17.708 -6.077 -9.761 1.00 0.00 C ATOM 0 H VAL A 5 16.740 -3.696 -9.465 1.00 0.00 H new ATOM 0 HA VAL A 5 14.375 -5.440 -9.197 1.00 0.00 H new ATOM 0 HB VAL A 5 16.137 -7.315 -9.031 1.00 0.00 H new ATOM 0 HG11 VAL A 5 16.241 -7.589 -11.474 1.00 0.00 H new ATOM 0 HG12 VAL A 5 14.625 -7.073 -10.936 1.00 0.00 H new ATOM 0 HG13 VAL A 5 15.732 -5.896 -11.682 1.00 0.00 H new ATOM 0 HG21 VAL A 5 18.253 -6.903 -10.217 1.00 0.00 H new ATOM 0 HG22 VAL A 5 17.827 -5.183 -10.373 1.00 0.00 H new ATOM 0 HG23 VAL A 5 18.103 -5.889 -8.762 1.00 0.00 H new ATOM 68 N MET A 6 15.694 -4.074 -6.936 1.00 0.00 N ATOM 69 CA MET A 6 15.935 -3.924 -5.505 1.00 0.00 C ATOM 70 C MET A 6 14.646 -4.119 -4.713 1.00 0.00 C ATOM 71 O MET A 6 14.680 -4.442 -3.526 1.00 0.00 O ATOM 72 CB MET A 6 16.526 -2.544 -5.208 1.00 0.00 C ATOM 73 CG MET A 6 15.539 -1.405 -5.406 1.00 0.00 C ATOM 74 SD MET A 6 16.253 0.206 -5.026 1.00 0.00 S ATOM 75 CE MET A 6 17.599 0.268 -6.205 1.00 0.00 C ATOM 0 H MET A 6 15.518 -3.198 -7.428 1.00 0.00 H new ATOM 0 HA MET A 6 16.647 -4.690 -5.199 1.00 0.00 H new ATOM 0 HB2 MET A 6 16.887 -2.526 -4.180 1.00 0.00 H new ATOM 0 HB3 MET A 6 17.390 -2.381 -5.852 1.00 0.00 H new ATOM 0 HG2 MET A 6 15.188 -1.408 -6.438 1.00 0.00 H new ATOM 0 HG3 MET A 6 14.667 -1.570 -4.773 1.00 0.00 H new ATOM 0 HE1 MET A 6 17.897 1.305 -6.363 1.00 0.00 H new ATOM 0 HE2 MET A 6 18.447 -0.298 -5.819 1.00 0.00 H new ATOM 0 HE3 MET A 6 17.274 -0.165 -7.151 1.00 0.00 H new ATOM 85 N GLU A 7 13.512 -3.921 -5.378 1.00 0.00 N ATOM 86 CA GLU A 7 12.213 -4.074 -4.734 1.00 0.00 C ATOM 87 C GLU A 7 11.494 -5.318 -5.249 1.00 0.00 C ATOM 88 O GLU A 7 10.654 -5.893 -4.558 1.00 0.00 O ATOM 89 CB GLU A 7 11.348 -2.835 -4.978 1.00 0.00 C ATOM 90 CG GLU A 7 9.907 -3.001 -4.527 1.00 0.00 C ATOM 91 CD GLU A 7 9.182 -1.676 -4.390 1.00 0.00 C ATOM 92 OE1 GLU A 7 9.570 -0.714 -5.086 1.00 0.00 O ATOM 93 OE2 GLU A 7 8.228 -1.600 -3.588 1.00 0.00 O ATOM 0 H GLU A 7 13.467 -3.655 -6.362 1.00 0.00 H new ATOM 0 HA GLU A 7 12.379 -4.187 -3.663 1.00 0.00 H new ATOM 0 HB2 GLU A 7 11.788 -1.986 -4.455 1.00 0.00 H new ATOM 0 HB3 GLU A 7 11.362 -2.596 -6.041 1.00 0.00 H new ATOM 0 HG2 GLU A 7 9.376 -3.629 -5.243 1.00 0.00 H new ATOM 0 HG3 GLU A 7 9.888 -3.522 -3.570 1.00 0.00 H new ATOM 100 N ALA A 8 11.831 -5.727 -6.468 1.00 0.00 N ATOM 101 CA ALA A 8 11.220 -6.903 -7.075 1.00 0.00 C ATOM 102 C ALA A 8 11.781 -8.187 -6.473 1.00 0.00 C ATOM 103 O ALA A 8 11.029 -9.079 -6.080 1.00 0.00 O ATOM 104 CB ALA A 8 11.432 -6.889 -8.582 1.00 0.00 C ATOM 0 H ALA A 8 12.524 -5.261 -7.054 1.00 0.00 H new ATOM 0 HA ALA A 8 10.150 -6.873 -6.868 1.00 0.00 H new ATOM 0 HB1 ALA A 8 10.971 -7.773 -9.023 1.00 0.00 H new ATOM 0 HB2 ALA A 8 10.977 -5.993 -9.005 1.00 0.00 H new ATOM 0 HB3 ALA A 8 12.500 -6.891 -8.799 1.00 0.00 H new ATOM 110 N ILE A 9 13.105 -8.273 -6.403 1.00 0.00 N ATOM 111 CA ILE A 9 13.766 -9.447 -5.847 1.00 0.00 C ATOM 112 C ILE A 9 13.687 -9.454 -4.325 1.00 0.00 C ATOM 113 O ILE A 9 13.304 -10.453 -3.716 1.00 0.00 O ATOM 114 CB ILE A 9 15.244 -9.516 -6.274 1.00 0.00 C ATOM 115 CG1 ILE A 9 15.357 -9.543 -7.800 1.00 0.00 C ATOM 116 CG2 ILE A 9 15.914 -10.739 -5.666 1.00 0.00 C ATOM 117 CD1 ILE A 9 14.715 -10.759 -8.431 1.00 0.00 C ATOM 0 H ILE A 9 13.741 -7.543 -6.724 1.00 0.00 H new ATOM 0 HA ILE A 9 13.242 -10.319 -6.239 1.00 0.00 H new ATOM 0 HB ILE A 9 15.755 -8.626 -5.907 1.00 0.00 H new ATOM 0 HG12 ILE A 9 14.893 -8.645 -8.207 1.00 0.00 H new ATOM 0 HG13 ILE A 9 16.410 -9.512 -8.079 1.00 0.00 H new ATOM 0 HG21 ILE A 9 16.958 -10.774 -5.977 1.00 0.00 H new ATOM 0 HG22 ILE A 9 15.861 -10.680 -4.579 1.00 0.00 H new ATOM 0 HG23 ILE A 9 15.404 -11.640 -6.006 1.00 0.00 H new ATOM 0 HD11 ILE A 9 14.833 -10.712 -9.514 1.00 0.00 H new ATOM 0 HD12 ILE A 9 15.195 -11.661 -8.052 1.00 0.00 H new ATOM 0 HD13 ILE A 9 13.654 -10.781 -8.182 1.00 0.00 H new ATOM 129 N LYS A 10 14.051 -8.331 -3.714 1.00 0.00 N ATOM 130 CA LYS A 10 14.019 -8.205 -2.262 1.00 0.00 C ATOM 131 C LYS A 10 12.597 -7.963 -1.768 1.00 0.00 C ATOM 132 O LYS A 10 12.237 -6.842 -1.408 1.00 0.00 O ATOM 133 CB LYS A 10 14.929 -7.060 -1.809 1.00 0.00 C ATOM 134 CG LYS A 10 15.407 -7.195 -0.374 1.00 0.00 C ATOM 135 CD LYS A 10 16.666 -6.381 -0.127 1.00 0.00 C ATOM 136 CE LYS A 10 16.335 -4.963 0.314 1.00 0.00 C ATOM 137 NZ LYS A 10 16.096 -4.062 -0.847 1.00 0.00 N ATOM 0 H LYS A 10 14.372 -7.495 -4.203 1.00 0.00 H new ATOM 0 HA LYS A 10 14.380 -9.140 -1.833 1.00 0.00 H new ATOM 0 HB2 LYS A 10 15.795 -7.013 -2.469 1.00 0.00 H new ATOM 0 HB3 LYS A 10 14.394 -6.117 -1.918 1.00 0.00 H new ATOM 0 HG2 LYS A 10 14.621 -6.866 0.305 1.00 0.00 H new ATOM 0 HG3 LYS A 10 15.601 -8.244 -0.151 1.00 0.00 H new ATOM 0 HD2 LYS A 10 17.272 -6.869 0.637 1.00 0.00 H new ATOM 0 HD3 LYS A 10 17.265 -6.350 -1.037 1.00 0.00 H new ATOM 0 HE2 LYS A 10 15.450 -4.978 0.950 1.00 0.00 H new ATOM 0 HE3 LYS A 10 17.154 -4.570 0.916 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 16.918 -3.438 -0.977 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 15.954 -4.632 -1.705 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 15.249 -3.486 -0.670 1.00 0.00 H new ATOM 151 N GLU A 11 11.792 -9.021 -1.752 1.00 0.00 N ATOM 152 CA GLU A 11 10.409 -8.922 -1.301 1.00 0.00 C ATOM 153 C GLU A 11 10.325 -9.010 0.220 1.00 0.00 C ATOM 154 O GLU A 11 9.448 -8.409 0.841 1.00 0.00 O ATOM 155 CB GLU A 11 9.563 -10.029 -1.934 1.00 0.00 C ATOM 156 CG GLU A 11 9.079 -9.698 -3.336 1.00 0.00 C ATOM 157 CD GLU A 11 7.870 -8.783 -3.336 1.00 0.00 C ATOM 158 OE1 GLU A 11 7.743 -7.969 -2.397 1.00 0.00 O ATOM 159 OE2 GLU A 11 7.051 -8.881 -4.273 1.00 0.00 O ATOM 0 H GLU A 11 12.074 -9.956 -2.046 1.00 0.00 H new ATOM 0 HA GLU A 11 10.020 -7.953 -1.614 1.00 0.00 H new ATOM 0 HB2 GLU A 11 10.149 -10.948 -1.968 1.00 0.00 H new ATOM 0 HB3 GLU A 11 8.700 -10.224 -1.297 1.00 0.00 H new ATOM 0 HG2 GLU A 11 9.888 -9.225 -3.893 1.00 0.00 H new ATOM 0 HG3 GLU A 11 8.830 -10.622 -3.858 1.00 0.00 H new ATOM 166 N VAL A 12 11.245 -9.764 0.815 1.00 0.00 N ATOM 167 CA VAL A 12 11.276 -9.931 2.263 1.00 0.00 C ATOM 168 C VAL A 12 11.608 -8.616 2.961 1.00 0.00 C ATOM 169 O VAL A 12 12.297 -7.761 2.404 1.00 0.00 O ATOM 170 CB VAL A 12 12.306 -10.996 2.683 1.00 0.00 C ATOM 171 CG1 VAL A 12 12.165 -11.322 4.163 1.00 0.00 C ATOM 172 CG2 VAL A 12 12.151 -12.250 1.836 1.00 0.00 C ATOM 0 H VAL A 12 11.978 -10.268 0.316 1.00 0.00 H new ATOM 0 HA VAL A 12 10.281 -10.259 2.565 1.00 0.00 H new ATOM 0 HB VAL A 12 13.306 -10.594 2.518 1.00 0.00 H new ATOM 0 HG11 VAL A 12 12.901 -12.076 4.441 1.00 0.00 H new ATOM 0 HG12 VAL A 12 12.330 -10.420 4.752 1.00 0.00 H new ATOM 0 HG13 VAL A 12 11.163 -11.704 4.358 1.00 0.00 H new ATOM 0 HG21 VAL A 12 12.887 -12.992 2.146 1.00 0.00 H new ATOM 0 HG22 VAL A 12 11.148 -12.656 1.968 1.00 0.00 H new ATOM 0 HG23 VAL A 12 12.307 -12.002 0.786 1.00 0.00 H new ATOM 182 N LYS A 13 11.113 -8.461 4.184 1.00 0.00 N ATOM 183 CA LYS A 13 11.357 -7.252 4.961 1.00 0.00 C ATOM 184 C LYS A 13 12.501 -7.461 5.949 1.00 0.00 C ATOM 185 O LYS A 13 12.521 -6.864 7.026 1.00 0.00 O ATOM 186 CB LYS A 13 10.090 -6.838 5.712 1.00 0.00 C ATOM 187 CG LYS A 13 9.096 -6.075 4.854 1.00 0.00 C ATOM 188 CD LYS A 13 7.751 -5.935 5.548 1.00 0.00 C ATOM 189 CE LYS A 13 6.837 -4.975 4.803 1.00 0.00 C ATOM 190 NZ LYS A 13 6.619 -5.399 3.392 1.00 0.00 N ATOM 0 H LYS A 13 10.540 -9.158 4.659 1.00 0.00 H new ATOM 0 HA LYS A 13 11.638 -6.457 4.270 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.605 -7.730 6.109 1.00 0.00 H new ATOM 0 HB3 LYS A 13 10.369 -6.221 6.566 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.494 -5.086 4.627 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.964 -6.591 3.903 1.00 0.00 H new ATOM 0 HD2 LYS A 13 7.274 -6.912 5.619 1.00 0.00 H new ATOM 0 HD3 LYS A 13 7.902 -5.579 6.567 1.00 0.00 H new ATOM 0 HE2 LYS A 13 5.877 -4.915 5.317 1.00 0.00 H new ATOM 0 HE3 LYS A 13 7.270 -3.975 4.819 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 5.853 -4.834 2.974 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 7.493 -5.254 2.847 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 6.359 -6.406 3.368 1.00 0.00 H new ATOM 204 N LEU A 14 13.451 -8.310 5.575 1.00 0.00 N ATOM 205 CA LEU A 14 14.600 -8.597 6.428 1.00 0.00 C ATOM 206 C LEU A 14 15.297 -7.309 6.853 1.00 0.00 C ATOM 207 O LEU A 14 15.189 -6.884 8.003 1.00 0.00 O ATOM 208 CB LEU A 14 15.588 -9.508 5.697 1.00 0.00 C ATOM 209 CG LEU A 14 15.276 -11.005 5.737 1.00 0.00 C ATOM 210 CD1 LEU A 14 15.790 -11.690 4.481 1.00 0.00 C ATOM 211 CD2 LEU A 14 15.881 -11.642 6.980 1.00 0.00 C ATOM 0 H LEU A 14 13.449 -8.812 4.687 1.00 0.00 H new ATOM 0 HA LEU A 14 14.240 -9.106 7.322 1.00 0.00 H new ATOM 0 HB2 LEU A 14 15.637 -9.195 4.654 1.00 0.00 H new ATOM 0 HB3 LEU A 14 16.579 -9.352 6.123 1.00 0.00 H new ATOM 0 HG LEU A 14 14.194 -11.131 5.778 1.00 0.00 H new ATOM 0 HD11 LEU A 14 15.559 -12.754 4.527 1.00 0.00 H new ATOM 0 HD12 LEU A 14 15.311 -11.252 3.606 1.00 0.00 H new ATOM 0 HD13 LEU A 14 16.869 -11.555 4.409 1.00 0.00 H new ATOM 0 HD21 LEU A 14 15.649 -12.707 6.992 1.00 0.00 H new ATOM 0 HD22 LEU A 14 16.962 -11.506 6.969 1.00 0.00 H new ATOM 0 HD23 LEU A 14 15.465 -11.170 7.870 1.00 0.00 H new ATOM 223 N ALA A 15 16.011 -6.692 5.917 1.00 0.00 N ATOM 224 CA ALA A 15 16.722 -5.450 6.194 1.00 0.00 C ATOM 225 C ALA A 15 17.678 -5.615 7.371 1.00 0.00 C ATOM 226 O ALA A 15 18.006 -4.647 8.056 1.00 0.00 O ATOM 227 CB ALA A 15 15.735 -4.325 6.468 1.00 0.00 C ATOM 0 H ALA A 15 16.112 -7.032 4.961 1.00 0.00 H new ATOM 0 HA ALA A 15 17.311 -5.195 5.313 1.00 0.00 H new ATOM 0 HB1 ALA A 15 16.281 -3.404 6.673 1.00 0.00 H new ATOM 0 HB2 ALA A 15 15.096 -4.182 5.597 1.00 0.00 H new ATOM 0 HB3 ALA A 15 15.120 -4.582 7.331 1.00 0.00 H new ATOM 233 N GLU A 16 18.120 -6.848 7.600 1.00 0.00 N ATOM 234 CA GLU A 16 19.037 -7.139 8.696 1.00 0.00 C ATOM 235 C GLU A 16 20.464 -6.744 8.330 1.00 0.00 C ATOM 236 O GLU A 16 21.272 -6.422 9.201 1.00 0.00 O ATOM 237 CB GLU A 16 18.983 -8.625 9.055 1.00 0.00 C ATOM 238 CG GLU A 16 17.641 -9.068 9.614 1.00 0.00 C ATOM 239 CD GLU A 16 17.765 -10.239 10.570 1.00 0.00 C ATOM 240 OE1 GLU A 16 18.748 -11.000 10.452 1.00 0.00 O ATOM 241 OE2 GLU A 16 16.878 -10.394 11.435 1.00 0.00 O ATOM 0 H GLU A 16 17.858 -7.660 7.042 1.00 0.00 H new ATOM 0 HA GLU A 16 18.727 -6.553 9.561 1.00 0.00 H new ATOM 0 HB2 GLU A 16 19.209 -9.213 8.166 1.00 0.00 H new ATOM 0 HB3 GLU A 16 19.761 -8.842 9.787 1.00 0.00 H new ATOM 0 HG2 GLU A 16 17.172 -8.230 10.130 1.00 0.00 H new ATOM 0 HG3 GLU A 16 16.982 -9.344 8.791 1.00 0.00 H new ATOM 248 N GLU A 17 20.767 -6.773 7.036 1.00 0.00 N ATOM 249 CA GLU A 17 22.098 -6.420 6.555 1.00 0.00 C ATOM 250 C GLU A 17 22.438 -4.975 6.908 1.00 0.00 C ATOM 251 O GLU A 17 23.596 -4.646 7.165 1.00 0.00 O ATOM 252 CB GLU A 17 22.187 -6.621 5.041 1.00 0.00 C ATOM 253 CG GLU A 17 23.599 -6.504 4.493 1.00 0.00 C ATOM 254 CD GLU A 17 23.663 -6.718 2.993 1.00 0.00 C ATOM 255 OE1 GLU A 17 23.444 -7.863 2.547 1.00 0.00 O ATOM 256 OE2 GLU A 17 23.933 -5.739 2.266 1.00 0.00 O ATOM 0 H GLU A 17 20.109 -7.037 6.302 1.00 0.00 H new ATOM 0 HA GLU A 17 22.819 -7.075 7.044 1.00 0.00 H new ATOM 0 HB2 GLU A 17 21.789 -7.604 4.790 1.00 0.00 H new ATOM 0 HB3 GLU A 17 21.553 -5.885 4.547 1.00 0.00 H new ATOM 0 HG2 GLU A 17 23.997 -5.518 4.733 1.00 0.00 H new ATOM 0 HG3 GLU A 17 24.238 -7.235 4.988 1.00 0.00 H new ATOM 263 N GLN A 18 21.421 -4.119 6.918 1.00 0.00 N ATOM 264 CA GLN A 18 21.613 -2.710 7.239 1.00 0.00 C ATOM 265 C GLN A 18 22.214 -2.545 8.631 1.00 0.00 C ATOM 266 O GLN A 18 22.951 -1.594 8.891 1.00 0.00 O ATOM 267 CB GLN A 18 20.283 -1.960 7.153 1.00 0.00 C ATOM 268 CG GLN A 18 20.440 -0.470 6.898 1.00 0.00 C ATOM 269 CD GLN A 18 19.190 0.157 6.310 1.00 0.00 C ATOM 270 OE1 GLN A 18 18.902 -0.001 5.123 1.00 0.00 O ATOM 271 NE2 GLN A 18 18.440 0.872 7.140 1.00 0.00 N ATOM 0 H GLN A 18 20.457 -4.377 6.708 1.00 0.00 H new ATOM 0 HA GLN A 18 22.307 -2.289 6.512 1.00 0.00 H new ATOM 0 HB2 GLN A 18 19.681 -2.395 6.355 1.00 0.00 H new ATOM 0 HB3 GLN A 18 19.733 -2.105 8.083 1.00 0.00 H new ATOM 0 HG2 GLN A 18 20.687 0.031 7.834 1.00 0.00 H new ATOM 0 HG3 GLN A 18 21.277 -0.308 6.219 1.00 0.00 H new ATOM 0 HE21 GLN A 18 18.717 0.976 8.116 1.00 0.00 H new ATOM 0 HE22 GLN A 18 17.587 1.317 6.802 1.00 0.00 H new ATOM 280 N ALA A 19 21.895 -3.477 9.522 1.00 0.00 N ATOM 281 CA ALA A 19 22.405 -3.436 10.887 1.00 0.00 C ATOM 282 C ALA A 19 23.897 -3.748 10.925 1.00 0.00 C ATOM 283 O ALA A 19 24.660 -3.096 11.638 1.00 0.00 O ATOM 284 CB ALA A 19 21.637 -4.411 11.767 1.00 0.00 C ATOM 0 H ALA A 19 21.285 -4.270 9.323 1.00 0.00 H new ATOM 0 HA ALA A 19 22.262 -2.426 11.272 1.00 0.00 H new ATOM 0 HB1 ALA A 19 22.029 -4.370 12.783 1.00 0.00 H new ATOM 0 HB2 ALA A 19 20.581 -4.141 11.774 1.00 0.00 H new ATOM 0 HB3 ALA A 19 21.751 -5.422 11.375 1.00 0.00 H new ATOM 290 N VAL A 20 24.307 -4.750 10.154 1.00 0.00 N ATOM 291 CA VAL A 20 25.709 -5.149 10.100 1.00 0.00 C ATOM 292 C VAL A 20 26.572 -4.042 9.504 1.00 0.00 C ATOM 293 O VAL A 20 27.715 -3.842 9.914 1.00 0.00 O ATOM 294 CB VAL A 20 25.895 -6.433 9.270 1.00 0.00 C ATOM 295 CG1 VAL A 20 27.349 -6.880 9.297 1.00 0.00 C ATOM 296 CG2 VAL A 20 24.980 -7.535 9.782 1.00 0.00 C ATOM 0 H VAL A 20 23.689 -5.300 9.558 1.00 0.00 H new ATOM 0 HA VAL A 20 26.024 -5.340 11.126 1.00 0.00 H new ATOM 0 HB VAL A 20 25.625 -6.219 8.236 1.00 0.00 H new ATOM 0 HG11 VAL A 20 27.461 -7.789 8.705 1.00 0.00 H new ATOM 0 HG12 VAL A 20 27.979 -6.095 8.879 1.00 0.00 H new ATOM 0 HG13 VAL A 20 27.650 -7.078 10.326 1.00 0.00 H new ATOM 0 HG21 VAL A 20 25.124 -8.435 9.184 1.00 0.00 H new ATOM 0 HG22 VAL A 20 25.217 -7.750 10.824 1.00 0.00 H new ATOM 0 HG23 VAL A 20 23.942 -7.211 9.705 1.00 0.00 H new ATOM 306 N LYS A 21 26.017 -3.325 8.532 1.00 0.00 N ATOM 307 CA LYS A 21 26.734 -2.236 7.879 1.00 0.00 C ATOM 308 C LYS A 21 26.806 -1.012 8.786 1.00 0.00 C ATOM 309 O LYS A 21 27.753 -0.230 8.713 1.00 0.00 O ATOM 310 CB LYS A 21 26.052 -1.868 6.560 1.00 0.00 C ATOM 311 CG LYS A 21 26.992 -1.242 5.544 1.00 0.00 C ATOM 312 CD LYS A 21 27.913 -2.278 4.923 1.00 0.00 C ATOM 313 CE LYS A 21 27.225 -3.032 3.796 1.00 0.00 C ATOM 314 NZ LYS A 21 26.901 -2.139 2.649 1.00 0.00 N ATOM 0 H LYS A 21 25.072 -3.479 8.179 1.00 0.00 H new ATOM 0 HA LYS A 21 27.750 -2.574 7.673 1.00 0.00 H new ATOM 0 HB2 LYS A 21 25.608 -2.765 6.128 1.00 0.00 H new ATOM 0 HB3 LYS A 21 25.236 -1.174 6.763 1.00 0.00 H new ATOM 0 HG2 LYS A 21 26.411 -0.755 4.761 1.00 0.00 H new ATOM 0 HG3 LYS A 21 27.588 -0.468 6.027 1.00 0.00 H new ATOM 0 HD2 LYS A 21 28.808 -1.788 4.541 1.00 0.00 H new ATOM 0 HD3 LYS A 21 28.238 -2.983 5.688 1.00 0.00 H new ATOM 0 HE2 LYS A 21 27.869 -3.842 3.455 1.00 0.00 H new ATOM 0 HE3 LYS A 21 26.309 -3.489 4.171 1.00 0.00 H new ATOM 0 HZ1 LYS A 21 26.805 -2.707 1.783 1.00 0.00 H new ATOM 0 HZ2 LYS A 21 26.007 -1.642 2.838 1.00 0.00 H new ATOM 0 HZ3 LYS A 21 27.664 -1.444 2.524 1.00 0.00 H new ATOM 328 N GLU A 22 25.799 -0.853 9.640 1.00 0.00 N ATOM 329 CA GLU A 22 25.750 0.277 10.560 1.00 0.00 C ATOM 330 C GLU A 22 26.689 0.057 11.743 1.00 0.00 C ATOM 331 O GLU A 22 27.503 0.920 12.072 1.00 0.00 O ATOM 332 CB GLU A 22 24.321 0.493 11.062 1.00 0.00 C ATOM 333 CG GLU A 22 24.098 1.856 11.695 1.00 0.00 C ATOM 334 CD GLU A 22 22.638 2.119 12.013 1.00 0.00 C ATOM 335 OE1 GLU A 22 21.769 1.525 11.341 1.00 0.00 O ATOM 336 OE2 GLU A 22 22.366 2.919 12.932 1.00 0.00 O ATOM 0 H GLU A 22 25.007 -1.492 9.713 1.00 0.00 H new ATOM 0 HA GLU A 22 26.076 1.166 10.020 1.00 0.00 H new ATOM 0 HB2 GLU A 22 23.630 0.372 10.228 1.00 0.00 H new ATOM 0 HB3 GLU A 22 24.080 -0.281 11.791 1.00 0.00 H new ATOM 0 HG2 GLU A 22 24.684 1.927 12.611 1.00 0.00 H new ATOM 0 HG3 GLU A 22 24.464 2.630 11.021 1.00 0.00 H new ATOM 343 N ILE A 23 26.568 -1.104 12.378 1.00 0.00 N ATOM 344 CA ILE A 23 27.406 -1.439 13.523 1.00 0.00 C ATOM 345 C ILE A 23 28.875 -1.521 13.124 1.00 0.00 C ATOM 346 O ILE A 23 29.761 -1.186 13.910 1.00 0.00 O ATOM 347 CB ILE A 23 26.982 -2.776 14.158 1.00 0.00 C ATOM 348 CG1 ILE A 23 27.138 -3.917 13.151 1.00 0.00 C ATOM 349 CG2 ILE A 23 25.547 -2.695 14.657 1.00 0.00 C ATOM 350 CD1 ILE A 23 28.457 -4.647 13.264 1.00 0.00 C ATOM 0 H ILE A 23 25.898 -1.828 12.119 1.00 0.00 H new ATOM 0 HA ILE A 23 27.275 -0.641 14.254 1.00 0.00 H new ATOM 0 HB ILE A 23 27.631 -2.978 15.010 1.00 0.00 H new ATOM 0 HG12 ILE A 23 26.325 -4.629 13.292 1.00 0.00 H new ATOM 0 HG13 ILE A 23 27.039 -3.516 12.142 1.00 0.00 H new ATOM 0 HG21 ILE A 23 25.263 -3.648 15.103 1.00 0.00 H new ATOM 0 HG22 ILE A 23 25.466 -1.906 15.404 1.00 0.00 H new ATOM 0 HG23 ILE A 23 24.883 -2.473 13.821 1.00 0.00 H new ATOM 0 HD11 ILE A 23 28.498 -5.442 12.520 1.00 0.00 H new ATOM 0 HD12 ILE A 23 29.276 -3.948 13.093 1.00 0.00 H new ATOM 0 HD13 ILE A 23 28.550 -5.078 14.261 1.00 0.00 H new ATOM 362 N GLU A 24 29.126 -1.967 11.897 1.00 0.00 N ATOM 363 CA GLU A 24 30.488 -2.092 11.394 1.00 0.00 C ATOM 364 C GLU A 24 31.116 -0.718 11.176 1.00 0.00 C ATOM 365 O GLU A 24 32.318 -0.537 11.366 1.00 0.00 O ATOM 366 CB GLU A 24 30.502 -2.884 10.085 1.00 0.00 C ATOM 367 CG GLU A 24 31.870 -2.952 9.428 1.00 0.00 C ATOM 368 CD GLU A 24 31.980 -4.081 8.422 1.00 0.00 C ATOM 369 OE1 GLU A 24 31.481 -5.188 8.717 1.00 0.00 O ATOM 370 OE2 GLU A 24 32.564 -3.860 7.341 1.00 0.00 O ATOM 0 H GLU A 24 28.404 -2.248 11.234 1.00 0.00 H new ATOM 0 HA GLU A 24 31.075 -2.627 12.140 1.00 0.00 H new ATOM 0 HB2 GLU A 24 30.151 -3.897 10.280 1.00 0.00 H new ATOM 0 HB3 GLU A 24 29.796 -2.431 9.389 1.00 0.00 H new ATOM 0 HG2 GLU A 24 32.077 -2.005 8.929 1.00 0.00 H new ATOM 0 HG3 GLU A 24 32.632 -3.080 10.197 1.00 0.00 H new ATOM 377 N GLU A 25 30.293 0.246 10.775 1.00 0.00 N ATOM 378 CA GLU A 25 30.767 1.602 10.530 1.00 0.00 C ATOM 379 C GLU A 25 31.103 2.307 11.842 1.00 0.00 C ATOM 380 O GLU A 25 32.056 3.081 11.917 1.00 0.00 O ATOM 381 CB GLU A 25 29.714 2.404 9.763 1.00 0.00 C ATOM 382 CG GLU A 25 30.280 3.612 9.035 1.00 0.00 C ATOM 383 CD GLU A 25 29.479 3.977 7.801 1.00 0.00 C ATOM 384 OE1 GLU A 25 28.499 4.740 7.935 1.00 0.00 O ATOM 385 OE2 GLU A 25 29.831 3.501 6.701 1.00 0.00 O ATOM 0 H GLU A 25 29.295 0.112 10.613 1.00 0.00 H new ATOM 0 HA GLU A 25 31.674 1.539 9.929 1.00 0.00 H new ATOM 0 HB2 GLU A 25 29.227 1.750 9.040 1.00 0.00 H new ATOM 0 HB3 GLU A 25 28.945 2.738 10.460 1.00 0.00 H new ATOM 0 HG2 GLU A 25 30.302 4.464 9.715 1.00 0.00 H new ATOM 0 HG3 GLU A 25 31.311 3.408 8.747 1.00 0.00 H new ATOM 392 N ALA A 26 30.311 2.032 12.873 1.00 0.00 N ATOM 393 CA ALA A 26 30.524 2.637 14.182 1.00 0.00 C ATOM 394 C ALA A 26 31.874 2.229 14.763 1.00 0.00 C ATOM 395 O ALA A 26 32.575 3.045 15.362 1.00 0.00 O ATOM 396 CB ALA A 26 29.400 2.249 15.132 1.00 0.00 C ATOM 0 H ALA A 26 29.516 1.394 12.827 1.00 0.00 H new ATOM 0 HA ALA A 26 30.523 3.720 14.058 1.00 0.00 H new ATOM 0 HB1 ALA A 26 29.572 2.708 16.106 1.00 0.00 H new ATOM 0 HB2 ALA A 26 28.448 2.596 14.730 1.00 0.00 H new ATOM 0 HB3 ALA A 26 29.374 1.165 15.241 1.00 0.00 H new ATOM 402 N LYS A 27 32.233 0.963 14.581 1.00 0.00 N ATOM 403 CA LYS A 27 33.499 0.446 15.086 1.00 0.00 C ATOM 404 C LYS A 27 34.678 1.138 14.409 1.00 0.00 C ATOM 405 O LYS A 27 35.737 1.311 15.010 1.00 0.00 O ATOM 406 CB LYS A 27 33.583 -1.065 14.861 1.00 0.00 C ATOM 407 CG LYS A 27 34.929 -1.662 15.235 1.00 0.00 C ATOM 408 CD LYS A 27 34.979 -3.152 14.940 1.00 0.00 C ATOM 409 CE LYS A 27 34.275 -3.958 16.020 1.00 0.00 C ATOM 410 NZ LYS A 27 35.154 -4.192 17.200 1.00 0.00 N ATOM 0 H LYS A 27 31.664 0.275 14.087 1.00 0.00 H new ATOM 0 HA LYS A 27 33.545 0.651 16.156 1.00 0.00 H new ATOM 0 HB2 LYS A 27 32.803 -1.555 15.444 1.00 0.00 H new ATOM 0 HB3 LYS A 27 33.379 -1.280 13.812 1.00 0.00 H new ATOM 0 HG2 LYS A 27 35.720 -1.154 14.683 1.00 0.00 H new ATOM 0 HG3 LYS A 27 35.121 -1.493 16.295 1.00 0.00 H new ATOM 0 HD2 LYS A 27 34.512 -3.349 13.975 1.00 0.00 H new ATOM 0 HD3 LYS A 27 36.017 -3.474 14.863 1.00 0.00 H new ATOM 0 HE2 LYS A 27 33.374 -3.432 16.337 1.00 0.00 H new ATOM 0 HE3 LYS A 27 33.957 -4.916 15.609 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 34.637 -4.745 17.914 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 36.002 -4.716 16.903 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 35.437 -3.278 17.608 1.00 0.00 H new ATOM 424 N ASN A 28 34.485 1.533 13.154 1.00 0.00 N ATOM 425 CA ASN A 28 35.532 2.207 12.396 1.00 0.00 C ATOM 426 C ASN A 28 35.837 3.578 12.990 1.00 0.00 C ATOM 427 O ASN A 28 36.992 4.004 13.035 1.00 0.00 O ATOM 428 CB ASN A 28 35.115 2.355 10.931 1.00 0.00 C ATOM 429 CG ASN A 28 35.521 1.159 10.091 1.00 0.00 C ATOM 430 OD1 ASN A 28 36.049 1.311 8.989 1.00 0.00 O ATOM 431 ND2 ASN A 28 35.275 -0.039 10.609 1.00 0.00 N ATOM 0 H ASN A 28 33.614 1.398 12.641 1.00 0.00 H new ATOM 0 HA ASN A 28 36.434 1.598 12.451 1.00 0.00 H new ATOM 0 HB2 ASN A 28 34.034 2.485 10.875 1.00 0.00 H new ATOM 0 HB3 ASN A 28 35.566 3.257 10.517 1.00 0.00 H new ATOM 0 HD21 ASN A 28 35.526 -0.880 10.090 1.00 0.00 H new ATOM 0 HD22 ASN A 28 34.836 -0.118 11.526 1.00 0.00 H new ATOM 438 N ARG A 29 34.795 4.265 13.446 1.00 0.00 N ATOM 439 CA ARG A 29 34.951 5.588 14.037 1.00 0.00 C ATOM 440 C ARG A 29 35.977 5.562 15.166 1.00 0.00 C ATOM 441 O ARG A 29 36.657 6.555 15.423 1.00 0.00 O ATOM 442 CB ARG A 29 33.608 6.096 14.566 1.00 0.00 C ATOM 443 CG ARG A 29 32.476 5.986 13.558 1.00 0.00 C ATOM 444 CD ARG A 29 31.418 7.054 13.790 1.00 0.00 C ATOM 445 NE ARG A 29 30.227 6.830 12.976 1.00 0.00 N ATOM 446 CZ ARG A 29 29.136 7.585 13.047 1.00 0.00 C ATOM 447 NH1 ARG A 29 29.087 8.607 13.890 1.00 0.00 N ATOM 448 NH2 ARG A 29 28.092 7.318 12.272 1.00 0.00 N ATOM 0 H ARG A 29 33.833 3.927 13.417 1.00 0.00 H new ATOM 0 HA ARG A 29 35.307 6.265 13.261 1.00 0.00 H new ATOM 0 HB2 ARG A 29 33.343 5.532 15.461 1.00 0.00 H new ATOM 0 HB3 ARG A 29 33.716 7.138 14.866 1.00 0.00 H new ATOM 0 HG2 ARG A 29 32.876 6.081 12.548 1.00 0.00 H new ATOM 0 HG3 ARG A 29 32.020 4.999 13.628 1.00 0.00 H new ATOM 0 HD2 ARG A 29 31.140 7.066 14.844 1.00 0.00 H new ATOM 0 HD3 ARG A 29 31.836 8.034 13.559 1.00 0.00 H new ATOM 0 HE ARG A 29 30.233 6.052 12.317 1.00 0.00 H new ATOM 0 HH11 ARG A 29 29.888 8.815 14.486 1.00 0.00 H new ATOM 0 HH12 ARG A 29 28.248 9.185 13.943 1.00 0.00 H new ATOM 0 HH21 ARG A 29 28.127 6.533 11.622 1.00 0.00 H new ATOM 0 HH22 ARG A 29 27.255 7.898 12.327 1.00 0.00 H new ATOM 462 N ALA A 30 36.083 4.419 15.836 1.00 0.00 N ATOM 463 CA ALA A 30 37.026 4.263 16.936 1.00 0.00 C ATOM 464 C ALA A 30 38.455 4.129 16.419 1.00 0.00 C ATOM 465 O ALA A 30 39.402 4.574 17.066 1.00 0.00 O ATOM 466 CB ALA A 30 36.655 3.055 17.783 1.00 0.00 C ATOM 0 H ALA A 30 35.527 3.588 15.636 1.00 0.00 H new ATOM 0 HA ALA A 30 36.973 5.158 17.556 1.00 0.00 H new ATOM 0 HB1 ALA A 30 37.368 2.951 18.601 1.00 0.00 H new ATOM 0 HB2 ALA A 30 35.653 3.190 18.190 1.00 0.00 H new ATOM 0 HB3 ALA A 30 36.678 2.157 17.166 1.00 0.00 H new ATOM 472 N GLU A 31 38.601 3.514 15.249 1.00 0.00 N ATOM 473 CA GLU A 31 39.915 3.322 14.647 1.00 0.00 C ATOM 474 C GLU A 31 40.530 4.659 14.245 1.00 0.00 C ATOM 475 O GLU A 31 41.751 4.797 14.180 1.00 0.00 O ATOM 476 CB GLU A 31 39.811 2.407 13.425 1.00 0.00 C ATOM 477 CG GLU A 31 41.145 1.828 12.983 1.00 0.00 C ATOM 478 CD GLU A 31 40.992 0.752 11.926 1.00 0.00 C ATOM 479 OE1 GLU A 31 39.902 0.662 11.324 1.00 0.00 O ATOM 480 OE2 GLU A 31 41.964 0.001 11.700 1.00 0.00 O ATOM 0 H GLU A 31 37.826 3.141 14.700 1.00 0.00 H new ATOM 0 HA GLU A 31 40.562 2.853 15.389 1.00 0.00 H new ATOM 0 HB2 GLU A 31 39.127 1.589 13.651 1.00 0.00 H new ATOM 0 HB3 GLU A 31 39.376 2.968 12.598 1.00 0.00 H new ATOM 0 HG2 GLU A 31 41.773 2.629 12.593 1.00 0.00 H new ATOM 0 HG3 GLU A 31 41.661 1.411 13.848 1.00 0.00 H new ATOM 487 N GLN A 32 39.675 5.640 13.975 1.00 0.00 N ATOM 488 CA GLN A 32 40.134 6.965 13.578 1.00 0.00 C ATOM 489 C GLN A 32 41.047 7.567 14.642 1.00 0.00 C ATOM 490 O GLN A 32 41.898 8.404 14.341 1.00 0.00 O ATOM 491 CB GLN A 32 38.941 7.889 13.331 1.00 0.00 C ATOM 492 CG GLN A 32 39.337 9.310 12.962 1.00 0.00 C ATOM 493 CD GLN A 32 40.463 9.357 11.949 1.00 0.00 C ATOM 494 OE1 GLN A 32 41.425 10.109 12.107 1.00 0.00 O ATOM 495 NE2 GLN A 32 40.349 8.551 10.899 1.00 0.00 N ATOM 0 H GLN A 32 38.661 5.542 14.024 1.00 0.00 H new ATOM 0 HA GLN A 32 40.702 6.862 12.654 1.00 0.00 H new ATOM 0 HB2 GLN A 32 38.329 7.472 12.531 1.00 0.00 H new ATOM 0 HB3 GLN A 32 38.321 7.915 14.227 1.00 0.00 H new ATOM 0 HG2 GLN A 32 38.469 9.832 12.559 1.00 0.00 H new ATOM 0 HG3 GLN A 32 39.641 9.844 13.862 1.00 0.00 H new ATOM 0 HE21 GLN A 32 39.534 7.944 10.808 1.00 0.00 H new ATOM 0 HE22 GLN A 32 41.076 8.539 10.184 1.00 0.00 H new ATOM 504 N ILE A 33 40.863 7.135 15.885 1.00 0.00 N ATOM 505 CA ILE A 33 41.671 7.630 16.992 1.00 0.00 C ATOM 506 C ILE A 33 42.914 6.770 17.194 1.00 0.00 C ATOM 507 O ILE A 33 44.030 7.283 17.284 1.00 0.00 O ATOM 508 CB ILE A 33 40.866 7.665 18.305 1.00 0.00 C ATOM 509 CG1 ILE A 33 39.611 8.525 18.136 1.00 0.00 C ATOM 510 CG2 ILE A 33 41.728 8.194 19.441 1.00 0.00 C ATOM 511 CD1 ILE A 33 38.405 7.746 17.661 1.00 0.00 C ATOM 0 H ILE A 33 40.162 6.444 16.150 1.00 0.00 H new ATOM 0 HA ILE A 33 41.973 8.645 16.733 1.00 0.00 H new ATOM 0 HB ILE A 33 40.557 6.649 18.552 1.00 0.00 H new ATOM 0 HG12 ILE A 33 39.375 9.000 19.088 1.00 0.00 H new ATOM 0 HG13 ILE A 33 39.821 9.324 17.425 1.00 0.00 H new ATOM 0 HG21 ILE A 33 41.145 8.213 20.362 1.00 0.00 H new ATOM 0 HG22 ILE A 33 42.594 7.545 19.573 1.00 0.00 H new ATOM 0 HG23 ILE A 33 42.063 9.204 19.203 1.00 0.00 H new ATOM 0 HD11 ILE A 33 37.553 8.419 17.563 1.00 0.00 H new ATOM 0 HD12 ILE A 33 38.622 7.293 16.694 1.00 0.00 H new ATOM 0 HD13 ILE A 33 38.169 6.964 18.383 1.00 0.00 H new ATOM 523 N LYS A 34 42.714 5.458 17.263 1.00 0.00 N ATOM 524 CA LYS A 34 43.818 4.525 17.451 1.00 0.00 C ATOM 525 C LYS A 34 44.813 4.619 16.298 1.00 0.00 C ATOM 526 O LYS A 34 45.995 4.318 16.460 1.00 0.00 O ATOM 527 CB LYS A 34 43.289 3.093 17.566 1.00 0.00 C ATOM 528 CG LYS A 34 42.386 2.874 18.768 1.00 0.00 C ATOM 529 CD LYS A 34 43.187 2.520 20.010 1.00 0.00 C ATOM 530 CE LYS A 34 42.328 1.807 21.043 1.00 0.00 C ATOM 531 NZ LYS A 34 41.540 2.765 21.866 1.00 0.00 N ATOM 0 H LYS A 34 41.797 5.017 17.191 1.00 0.00 H new ATOM 0 HA LYS A 34 44.332 4.792 18.374 1.00 0.00 H new ATOM 0 HB2 LYS A 34 42.739 2.844 16.659 1.00 0.00 H new ATOM 0 HB3 LYS A 34 44.133 2.406 17.626 1.00 0.00 H new ATOM 0 HG2 LYS A 34 41.803 3.776 18.955 1.00 0.00 H new ATOM 0 HG3 LYS A 34 41.677 2.075 18.551 1.00 0.00 H new ATOM 0 HD2 LYS A 34 44.028 1.884 19.733 1.00 0.00 H new ATOM 0 HD3 LYS A 34 43.604 3.428 20.446 1.00 0.00 H new ATOM 0 HE2 LYS A 34 41.650 1.119 20.539 1.00 0.00 H new ATOM 0 HE3 LYS A 34 42.965 1.208 21.694 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 40.968 2.240 22.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 42.187 3.406 22.368 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 40.913 3.319 21.248 1.00 0.00 H new ATOM 545 N ALA A 35 44.326 5.039 15.136 1.00 0.00 N ATOM 546 CA ALA A 35 45.173 5.176 13.957 1.00 0.00 C ATOM 547 C ALA A 35 46.380 6.062 14.249 1.00 0.00 C ATOM 548 O ALA A 35 47.470 5.831 13.727 1.00 0.00 O ATOM 549 CB ALA A 35 44.371 5.740 12.793 1.00 0.00 C ATOM 0 H ALA A 35 43.349 5.291 14.985 1.00 0.00 H new ATOM 0 HA ALA A 35 45.539 4.186 13.685 1.00 0.00 H new ATOM 0 HB1 ALA A 35 45.016 5.837 11.920 1.00 0.00 H new ATOM 0 HB2 ALA A 35 43.545 5.068 12.561 1.00 0.00 H new ATOM 0 HB3 ALA A 35 43.977 6.720 13.063 1.00 0.00 H new ATOM 555 N GLU A 36 46.176 7.076 15.084 1.00 0.00 N ATOM 556 CA GLU A 36 47.248 7.997 15.443 1.00 0.00 C ATOM 557 C GLU A 36 48.134 7.401 16.534 1.00 0.00 C ATOM 558 O GLU A 36 49.354 7.565 16.515 1.00 0.00 O ATOM 559 CB GLU A 36 46.668 9.332 15.914 1.00 0.00 C ATOM 560 CG GLU A 36 46.079 10.169 14.792 1.00 0.00 C ATOM 561 CD GLU A 36 45.801 11.599 15.215 1.00 0.00 C ATOM 562 OE1 GLU A 36 45.324 11.800 16.351 1.00 0.00 O ATOM 563 OE2 GLU A 36 46.062 12.517 14.409 1.00 0.00 O ATOM 0 H GLU A 36 45.279 7.280 15.524 1.00 0.00 H new ATOM 0 HA GLU A 36 47.858 8.168 14.556 1.00 0.00 H new ATOM 0 HB2 GLU A 36 45.894 9.140 16.658 1.00 0.00 H new ATOM 0 HB3 GLU A 36 47.452 9.904 16.410 1.00 0.00 H new ATOM 0 HG2 GLU A 36 46.766 10.171 13.946 1.00 0.00 H new ATOM 0 HG3 GLU A 36 45.152 9.709 14.448 1.00 0.00 H new ATOM 570 N ALA A 37 47.511 6.710 17.483 1.00 0.00 N ATOM 571 CA ALA A 37 48.242 6.090 18.580 1.00 0.00 C ATOM 572 C ALA A 37 49.389 5.230 18.060 1.00 0.00 C ATOM 573 O ALA A 37 50.448 5.149 18.683 1.00 0.00 O ATOM 574 CB ALA A 37 47.301 5.254 19.436 1.00 0.00 C ATOM 0 H ALA A 37 46.502 6.566 17.514 1.00 0.00 H new ATOM 0 HA ALA A 37 48.667 6.884 19.194 1.00 0.00 H new ATOM 0 HB1 ALA A 37 47.861 4.797 20.252 1.00 0.00 H new ATOM 0 HB2 ALA A 37 46.518 5.892 19.846 1.00 0.00 H new ATOM 0 HB3 ALA A 37 46.849 4.474 18.824 1.00 0.00 H new ATOM 580 N ILE A 38 49.171 4.591 16.915 1.00 0.00 N ATOM 581 CA ILE A 38 50.188 3.739 16.312 1.00 0.00 C ATOM 582 C ILE A 38 51.397 4.555 15.868 1.00 0.00 C ATOM 583 O ILE A 38 52.472 4.461 16.460 1.00 0.00 O ATOM 584 CB ILE A 38 49.630 2.969 15.100 1.00 0.00 C ATOM 585 CG1 ILE A 38 48.385 2.175 15.501 1.00 0.00 C ATOM 586 CG2 ILE A 38 50.692 2.044 14.525 1.00 0.00 C ATOM 587 CD1 ILE A 38 47.191 2.431 14.609 1.00 0.00 C ATOM 0 H ILE A 38 48.300 4.647 16.387 1.00 0.00 H new ATOM 0 HA ILE A 38 50.495 3.025 17.076 1.00 0.00 H new ATOM 0 HB ILE A 38 49.347 3.688 14.331 1.00 0.00 H new ATOM 0 HG12 ILE A 38 48.621 1.111 15.482 1.00 0.00 H new ATOM 0 HG13 ILE A 38 48.121 2.424 16.529 1.00 0.00 H new ATOM 0 HG21 ILE A 38 50.282 1.507 13.669 1.00 0.00 H new ATOM 0 HG22 ILE A 38 51.553 2.632 14.206 1.00 0.00 H new ATOM 0 HG23 ILE A 38 51.003 1.329 15.287 1.00 0.00 H new ATOM 0 HD11 ILE A 38 46.346 1.835 14.953 1.00 0.00 H new ATOM 0 HD12 ILE A 38 46.929 3.488 14.647 1.00 0.00 H new ATOM 0 HD13 ILE A 38 47.437 2.155 13.584 1.00 0.00 H new ATOM 599 N GLU A 39 51.213 5.357 14.824 1.00 0.00 N ATOM 600 CA GLU A 39 52.290 6.190 14.302 1.00 0.00 C ATOM 601 C GLU A 39 52.924 7.020 15.415 1.00 0.00 C ATOM 602 O GLU A 39 54.106 7.356 15.356 1.00 0.00 O ATOM 603 CB GLU A 39 51.762 7.113 13.201 1.00 0.00 C ATOM 604 CG GLU A 39 50.556 7.936 13.622 1.00 0.00 C ATOM 605 CD GLU A 39 50.218 9.027 12.625 1.00 0.00 C ATOM 606 OE1 GLU A 39 50.807 10.124 12.726 1.00 0.00 O ATOM 607 OE2 GLU A 39 49.366 8.785 11.746 1.00 0.00 O ATOM 0 H GLU A 39 50.329 5.447 14.323 1.00 0.00 H new ATOM 0 HA GLU A 39 53.052 5.533 13.882 1.00 0.00 H new ATOM 0 HB2 GLU A 39 52.560 7.787 12.890 1.00 0.00 H new ATOM 0 HB3 GLU A 39 51.495 6.512 12.332 1.00 0.00 H new ATOM 0 HG2 GLU A 39 49.695 7.278 13.741 1.00 0.00 H new ATOM 0 HG3 GLU A 39 50.750 8.386 14.596 1.00 0.00 H new ATOM 614 N GLU A 40 52.128 7.346 16.429 1.00 0.00 N ATOM 615 CA GLU A 40 52.611 8.137 17.555 1.00 0.00 C ATOM 616 C GLU A 40 53.458 7.284 18.495 1.00 0.00 C ATOM 617 O GLU A 40 54.455 7.751 19.045 1.00 0.00 O ATOM 618 CB GLU A 40 51.435 8.746 18.321 1.00 0.00 C ATOM 619 CG GLU A 40 51.854 9.761 19.371 1.00 0.00 C ATOM 620 CD GLU A 40 50.674 10.327 20.138 1.00 0.00 C ATOM 621 OE1 GLU A 40 49.523 10.093 19.715 1.00 0.00 O ATOM 622 OE2 GLU A 40 50.903 11.004 21.162 1.00 0.00 O ATOM 0 H GLU A 40 51.147 7.075 16.494 1.00 0.00 H new ATOM 0 HA GLU A 40 53.233 8.941 17.161 1.00 0.00 H new ATOM 0 HB2 GLU A 40 50.760 9.226 17.612 1.00 0.00 H new ATOM 0 HB3 GLU A 40 50.874 7.946 18.804 1.00 0.00 H new ATOM 0 HG2 GLU A 40 52.545 9.291 20.070 1.00 0.00 H new ATOM 0 HG3 GLU A 40 52.394 10.576 18.888 1.00 0.00 H new ATOM 629 N ALA A 41 53.053 6.031 18.674 1.00 0.00 N ATOM 630 CA ALA A 41 53.775 5.113 19.546 1.00 0.00 C ATOM 631 C ALA A 41 55.035 4.586 18.867 1.00 0.00 C ATOM 632 O ALA A 41 55.964 4.127 19.530 1.00 0.00 O ATOM 633 CB ALA A 41 52.873 3.958 19.958 1.00 0.00 C ATOM 0 H ALA A 41 52.229 5.629 18.227 1.00 0.00 H new ATOM 0 HA ALA A 41 54.077 5.661 20.438 1.00 0.00 H new ATOM 0 HB1 ALA A 41 53.425 3.280 20.609 1.00 0.00 H new ATOM 0 HB2 ALA A 41 52.005 4.346 20.491 1.00 0.00 H new ATOM 0 HB3 ALA A 41 52.543 3.420 19.070 1.00 0.00 H new ATOM 639 N LYS A 42 55.059 4.655 17.540 1.00 0.00 N ATOM 640 CA LYS A 42 56.204 4.186 16.770 1.00 0.00 C ATOM 641 C LYS A 42 57.500 4.795 17.296 1.00 0.00 C ATOM 642 O LYS A 42 58.465 4.083 17.573 1.00 0.00 O ATOM 643 CB LYS A 42 56.028 4.537 15.291 1.00 0.00 C ATOM 644 CG LYS A 42 56.968 3.778 14.370 1.00 0.00 C ATOM 645 CD LYS A 42 56.640 2.295 14.338 1.00 0.00 C ATOM 646 CE LYS A 42 57.142 1.640 13.060 1.00 0.00 C ATOM 647 NZ LYS A 42 58.629 1.637 12.985 1.00 0.00 N ATOM 0 H LYS A 42 54.297 5.032 16.976 1.00 0.00 H new ATOM 0 HA LYS A 42 56.262 3.103 16.876 1.00 0.00 H new ATOM 0 HB2 LYS A 42 54.999 4.330 14.997 1.00 0.00 H new ATOM 0 HB3 LYS A 42 56.188 5.607 15.158 1.00 0.00 H new ATOM 0 HG2 LYS A 42 56.901 4.188 13.362 1.00 0.00 H new ATOM 0 HG3 LYS A 42 57.996 3.917 14.703 1.00 0.00 H new ATOM 0 HD2 LYS A 42 57.089 1.803 15.201 1.00 0.00 H new ATOM 0 HD3 LYS A 42 55.562 2.158 14.419 1.00 0.00 H new ATOM 0 HE2 LYS A 42 56.774 0.615 13.008 1.00 0.00 H new ATOM 0 HE3 LYS A 42 56.736 2.168 12.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 58.931 1.182 12.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 58.980 2.616 13.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 59.016 1.111 13.794 1.00 0.00 H new ATOM 661 N LYS A 43 57.514 6.116 17.434 1.00 0.00 N ATOM 662 CA LYS A 43 58.690 6.822 17.931 1.00 0.00 C ATOM 663 C LYS A 43 59.017 6.397 19.359 1.00 0.00 C ATOM 664 O LYS A 43 60.165 6.486 19.797 1.00 0.00 O ATOM 665 CB LYS A 43 58.464 8.334 17.876 1.00 0.00 C ATOM 666 CG LYS A 43 57.438 8.832 18.879 1.00 0.00 C ATOM 667 CD LYS A 43 56.674 10.033 18.347 1.00 0.00 C ATOM 668 CE LYS A 43 55.765 9.648 17.190 1.00 0.00 C ATOM 669 NZ LYS A 43 56.344 10.039 15.875 1.00 0.00 N ATOM 0 H LYS A 43 56.724 6.720 17.209 1.00 0.00 H new ATOM 0 HA LYS A 43 59.535 6.564 17.292 1.00 0.00 H new ATOM 0 HB2 LYS A 43 59.412 8.841 18.056 1.00 0.00 H new ATOM 0 HB3 LYS A 43 58.141 8.608 16.872 1.00 0.00 H new ATOM 0 HG2 LYS A 43 56.738 8.030 19.114 1.00 0.00 H new ATOM 0 HG3 LYS A 43 57.938 9.101 19.809 1.00 0.00 H new ATOM 0 HD2 LYS A 43 56.079 10.471 19.148 1.00 0.00 H new ATOM 0 HD3 LYS A 43 57.378 10.797 18.019 1.00 0.00 H new ATOM 0 HE2 LYS A 43 55.594 8.572 17.206 1.00 0.00 H new ATOM 0 HE3 LYS A 43 54.794 10.127 17.316 1.00 0.00 H new ATOM 0 HZ1 LYS A 43 55.612 10.499 15.296 1.00 0.00 H new ATOM 0 HZ2 LYS A 43 57.132 10.700 16.026 1.00 0.00 H new ATOM 0 HZ3 LYS A 43 56.693 9.191 15.383 1.00 0.00 H new ATOM 683 N LEU A 44 58.002 5.934 20.080 1.00 0.00 N ATOM 684 CA LEU A 44 58.182 5.493 21.459 1.00 0.00 C ATOM 685 C LEU A 44 58.810 4.104 21.509 1.00 0.00 C ATOM 686 O LEU A 44 59.448 3.736 22.496 1.00 0.00 O ATOM 687 CB LEU A 44 56.839 5.485 22.192 1.00 0.00 C ATOM 688 CG LEU A 44 56.872 5.922 23.657 1.00 0.00 C ATOM 689 CD1 LEU A 44 57.718 4.964 24.481 1.00 0.00 C ATOM 690 CD2 LEU A 44 57.401 7.344 23.778 1.00 0.00 C ATOM 0 H LEU A 44 57.046 5.854 19.733 1.00 0.00 H new ATOM 0 HA LEU A 44 58.855 6.194 21.954 1.00 0.00 H new ATOM 0 HB2 LEU A 44 56.150 6.137 21.655 1.00 0.00 H new ATOM 0 HB3 LEU A 44 56.427 4.477 22.143 1.00 0.00 H new ATOM 0 HG LEU A 44 55.854 5.901 24.046 1.00 0.00 H new ATOM 0 HD11 LEU A 44 57.730 5.291 25.521 1.00 0.00 H new ATOM 0 HD12 LEU A 44 57.295 3.961 24.421 1.00 0.00 H new ATOM 0 HD13 LEU A 44 58.736 4.952 24.093 1.00 0.00 H new ATOM 0 HD21 LEU A 44 57.417 7.638 24.827 1.00 0.00 H new ATOM 0 HD22 LEU A 44 58.411 7.392 23.372 1.00 0.00 H new ATOM 0 HD23 LEU A 44 56.754 8.022 23.221 1.00 0.00 H new ATOM 702 N ILE A 45 58.626 3.338 20.439 1.00 0.00 N ATOM 703 CA ILE A 45 59.177 1.991 20.360 1.00 0.00 C ATOM 704 C ILE A 45 60.668 1.988 20.682 1.00 0.00 C ATOM 705 O ILE A 45 61.134 1.195 21.500 1.00 0.00 O ATOM 706 CB ILE A 45 58.964 1.376 18.965 1.00 0.00 C ATOM 707 CG1 ILE A 45 57.482 1.418 18.586 1.00 0.00 C ATOM 708 CG2 ILE A 45 59.485 -0.053 18.930 1.00 0.00 C ATOM 709 CD1 ILE A 45 56.585 0.711 19.578 1.00 0.00 C ATOM 0 H ILE A 45 58.099 3.627 19.615 1.00 0.00 H new ATOM 0 HA ILE A 45 58.646 1.389 21.098 1.00 0.00 H new ATOM 0 HB ILE A 45 59.523 1.963 18.236 1.00 0.00 H new ATOM 0 HG12 ILE A 45 57.167 2.458 18.500 1.00 0.00 H new ATOM 0 HG13 ILE A 45 57.353 0.963 17.604 1.00 0.00 H new ATOM 0 HG21 ILE A 45 59.327 -0.474 17.937 1.00 0.00 H new ATOM 0 HG22 ILE A 45 60.550 -0.058 19.161 1.00 0.00 H new ATOM 0 HG23 ILE A 45 58.951 -0.653 19.667 1.00 0.00 H new ATOM 0 HD11 ILE A 45 55.549 0.781 19.246 1.00 0.00 H new ATOM 0 HD12 ILE A 45 56.874 -0.338 19.647 1.00 0.00 H new ATOM 0 HD13 ILE A 45 56.684 1.180 20.557 1.00 0.00 H new ATOM 721 N ALA A 46 61.410 2.880 20.035 1.00 0.00 N ATOM 722 CA ALA A 46 62.847 2.982 20.255 1.00 0.00 C ATOM 723 C ALA A 46 63.169 4.063 21.282 1.00 0.00 C ATOM 724 O ALA A 46 62.360 4.957 21.532 1.00 0.00 O ATOM 725 CB ALA A 46 63.563 3.268 18.943 1.00 0.00 C ATOM 0 H ALA A 46 61.040 3.543 19.354 1.00 0.00 H new ATOM 0 HA ALA A 46 63.198 2.028 20.647 1.00 0.00 H new ATOM 0 HB1 ALA A 46 64.636 3.342 19.122 1.00 0.00 H new ATOM 0 HB2 ALA A 46 63.368 2.460 18.238 1.00 0.00 H new ATOM 0 HB3 ALA A 46 63.199 4.208 18.527 1.00 0.00 H new ATOM 731 N CYS A 47 64.355 3.974 21.875 1.00 0.00 N ATOM 732 CA CYS A 47 64.783 4.943 22.877 1.00 0.00 C ATOM 733 C CYS A 47 64.880 6.341 22.274 1.00 0.00 C ATOM 734 O CYS A 47 64.557 7.333 22.927 1.00 0.00 O ATOM 735 CB CYS A 47 66.133 4.534 23.468 1.00 0.00 C ATOM 736 SG CYS A 47 66.675 5.563 24.852 1.00 0.00 S ATOM 0 H CYS A 47 65.037 3.241 21.679 1.00 0.00 H new ATOM 0 HA CYS A 47 64.037 4.961 23.672 1.00 0.00 H new ATOM 0 HB2 CYS A 47 66.073 3.498 23.801 1.00 0.00 H new ATOM 0 HB3 CYS A 47 66.888 4.573 22.683 1.00 0.00 H new ATOM 0 HG CYS A 47 67.825 5.138 25.285 1.00 0.00 H new TER 742 CYS A 47