USER MOD reduce.3.24.130724 H: found=0, std=0, add=295, rem=0, adj=7 USER MOD reduce.3.24.130724 removed 292 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 Set 1.1: A 9 HIS :FLIP no HD1:sc= -0.538 F(o=-2.1!,f=-0.46) USER MOD Set 1.2: A 10 ASN : amide:sc= -0.279 K(o=-0.46,f=-2.7) USER MOD Set 1.3: A 13 LYS NZ :NH3+ -172:sc= 0.36 (180deg=0.193) USER MOD Single : A 1 SER N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 1 SER OG : rot 180:sc= 0 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 6 GLN : amide:sc=-0.00123 K(o=-0.0012,f=-2.5!) USER MOD Single : A 8 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 14 HIS :FLIP no HD1:sc= -0.197 F(o=-1.3,f=-0.2) USER MOD Single : A 16 ASN : amide:sc= -0.314 K(o=-0.31,f=-8.4!) USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 18 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 161:sc= 0.422 (180deg=0.416) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 32 HIS : no HD1:sc= -0.057 K(o=-0.057,f=-0.64) USER MOD Single : A 33 ASN : amide:sc= -0.222 K(o=-0.22,f=-0.82) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 29.231 1.429 -2.718 1.00 0.00 N ATOM 2 CA SER A 1 28.354 2.638 -2.857 1.00 0.00 C ATOM 3 C SER A 1 27.650 2.935 -1.521 1.00 0.00 C ATOM 4 O SER A 1 27.056 2.048 -0.932 1.00 0.00 O ATOM 5 CB SER A 1 27.300 2.396 -3.946 1.00 0.00 C ATOM 6 OG SER A 1 27.939 2.346 -5.216 1.00 0.00 O ATOM 0 H1 SER A 1 29.702 1.236 -3.625 1.00 0.00 H new ATOM 0 H2 SER A 1 29.948 1.603 -1.985 1.00 0.00 H new ATOM 0 H3 SER A 1 28.651 0.609 -2.448 1.00 0.00 H new ATOM 0 HA SER A 1 28.973 3.491 -3.135 1.00 0.00 H new ATOM 0 HB2 SER A 1 26.771 1.462 -3.755 1.00 0.00 H new ATOM 0 HB3 SER A 1 26.556 3.192 -3.932 1.00 0.00 H new ATOM 0 HG SER A 1 27.269 2.190 -5.914 1.00 0.00 H new ATOM 14 N VAL A 2 27.729 4.186 -1.060 1.00 0.00 N ATOM 15 CA VAL A 2 27.088 4.645 0.245 1.00 0.00 C ATOM 16 C VAL A 2 27.386 3.659 1.418 1.00 0.00 C ATOM 17 O VAL A 2 28.353 2.911 1.370 1.00 0.00 O ATOM 18 CB VAL A 2 25.555 4.890 0.053 1.00 0.00 C ATOM 19 CG1 VAL A 2 25.319 5.815 -1.149 1.00 0.00 C ATOM 20 CG2 VAL A 2 24.783 3.577 -0.171 1.00 0.00 C ATOM 0 H VAL A 2 28.227 4.928 -1.552 1.00 0.00 H new ATOM 0 HA VAL A 2 27.540 5.597 0.524 1.00 0.00 H new ATOM 0 HB VAL A 2 25.186 5.352 0.969 1.00 0.00 H new ATOM 0 HG11 VAL A 2 24.249 5.981 -1.276 1.00 0.00 H new ATOM 0 HG12 VAL A 2 25.816 6.770 -0.977 1.00 0.00 H new ATOM 0 HG13 VAL A 2 25.724 5.352 -2.049 1.00 0.00 H new ATOM 0 HG21 VAL A 2 23.723 3.796 -0.299 1.00 0.00 H new ATOM 0 HG22 VAL A 2 25.162 3.080 -1.064 1.00 0.00 H new ATOM 0 HG23 VAL A 2 24.917 2.924 0.692 1.00 0.00 H new ATOM 30 N SER A 3 26.577 3.665 2.472 1.00 0.00 N ATOM 31 CA SER A 3 26.814 2.740 3.637 1.00 0.00 C ATOM 32 C SER A 3 25.460 2.349 4.242 1.00 0.00 C ATOM 33 O SER A 3 25.182 1.180 4.450 1.00 0.00 O ATOM 34 CB SER A 3 27.679 3.443 4.692 1.00 0.00 C ATOM 35 OG SER A 3 28.340 2.465 5.487 1.00 0.00 O ATOM 0 H SER A 3 25.764 4.274 2.569 1.00 0.00 H new ATOM 0 HA SER A 3 27.336 1.845 3.299 1.00 0.00 H new ATOM 0 HB2 SER A 3 28.411 4.089 4.207 1.00 0.00 H new ATOM 0 HB3 SER A 3 27.058 4.081 5.321 1.00 0.00 H new ATOM 0 HG SER A 3 28.895 2.911 6.161 1.00 0.00 H new ATOM 41 N GLU A 4 24.614 3.332 4.497 1.00 0.00 N ATOM 42 CA GLU A 4 23.263 3.078 5.055 1.00 0.00 C ATOM 43 C GLU A 4 22.329 2.663 3.900 1.00 0.00 C ATOM 44 O GLU A 4 21.773 3.492 3.191 1.00 0.00 O ATOM 45 CB GLU A 4 22.746 4.366 5.699 1.00 0.00 C ATOM 46 CG GLU A 4 21.728 4.090 6.840 1.00 0.00 C ATOM 47 CD GLU A 4 20.775 2.925 6.504 1.00 0.00 C ATOM 48 OE1 GLU A 4 19.788 3.158 5.826 1.00 0.00 O ATOM 49 OE2 GLU A 4 21.055 1.818 6.933 1.00 0.00 O ATOM 0 H GLU A 4 24.822 4.317 4.333 1.00 0.00 H new ATOM 0 HA GLU A 4 23.298 2.287 5.804 1.00 0.00 H new ATOM 0 HB2 GLU A 4 23.588 4.934 6.096 1.00 0.00 H new ATOM 0 HB3 GLU A 4 22.274 4.986 4.937 1.00 0.00 H new ATOM 0 HG2 GLU A 4 22.268 3.861 7.759 1.00 0.00 H new ATOM 0 HG3 GLU A 4 21.144 4.991 7.029 1.00 0.00 H new ATOM 56 N ILE A 5 22.170 1.382 3.720 1.00 0.00 N ATOM 57 CA ILE A 5 21.281 0.838 2.628 1.00 0.00 C ATOM 58 C ILE A 5 20.007 0.172 3.240 1.00 0.00 C ATOM 59 O ILE A 5 19.185 -0.370 2.514 1.00 0.00 O ATOM 60 CB ILE A 5 22.084 -0.184 1.776 1.00 0.00 C ATOM 61 CG1 ILE A 5 23.410 0.448 1.295 1.00 0.00 C ATOM 62 CG2 ILE A 5 21.270 -0.605 0.542 1.00 0.00 C ATOM 63 CD1 ILE A 5 24.593 -0.414 1.748 1.00 0.00 C ATOM 0 H ILE A 5 22.623 0.667 4.289 1.00 0.00 H new ATOM 0 HA ILE A 5 20.953 1.656 1.987 1.00 0.00 H new ATOM 0 HB ILE A 5 22.291 -1.055 2.398 1.00 0.00 H new ATOM 0 HG12 ILE A 5 23.408 0.536 0.209 1.00 0.00 H new ATOM 0 HG13 ILE A 5 23.509 1.457 1.696 1.00 0.00 H new ATOM 0 HG21 ILE A 5 21.844 -1.321 -0.046 1.00 0.00 H new ATOM 0 HG22 ILE A 5 20.335 -1.065 0.862 1.00 0.00 H new ATOM 0 HG23 ILE A 5 21.052 0.272 -0.067 1.00 0.00 H new ATOM 0 HD11 ILE A 5 25.524 0.037 1.406 1.00 0.00 H new ATOM 0 HD12 ILE A 5 24.600 -0.479 2.836 1.00 0.00 H new ATOM 0 HD13 ILE A 5 24.497 -1.414 1.325 1.00 0.00 H new ATOM 75 N GLN A 6 19.822 0.224 4.561 1.00 0.00 N ATOM 76 CA GLN A 6 18.607 -0.387 5.204 1.00 0.00 C ATOM 77 C GLN A 6 17.332 0.346 4.736 1.00 0.00 C ATOM 78 O GLN A 6 16.351 -0.293 4.411 1.00 0.00 O ATOM 79 CB GLN A 6 18.732 -0.294 6.736 1.00 0.00 C ATOM 80 CG GLN A 6 17.528 -0.965 7.420 1.00 0.00 C ATOM 81 CD GLN A 6 16.669 0.094 8.126 1.00 0.00 C ATOM 82 OE1 GLN A 6 16.019 0.895 7.484 1.00 0.00 O ATOM 83 NE2 GLN A 6 16.637 0.137 9.431 1.00 0.00 N ATOM 0 H GLN A 6 20.469 0.667 5.213 1.00 0.00 H new ATOM 0 HA GLN A 6 18.537 -1.434 4.910 1.00 0.00 H new ATOM 0 HB2 GLN A 6 19.655 -0.774 7.061 1.00 0.00 H new ATOM 0 HB3 GLN A 6 18.793 0.751 7.038 1.00 0.00 H new ATOM 0 HG2 GLN A 6 16.929 -1.497 6.681 1.00 0.00 H new ATOM 0 HG3 GLN A 6 17.875 -1.704 8.142 1.00 0.00 H new ATOM 0 HE21 GLN A 6 17.180 -0.532 9.977 1.00 0.00 H new ATOM 0 HE22 GLN A 6 16.069 0.840 9.904 1.00 0.00 H new ATOM 92 N LEU A 7 17.345 1.672 4.692 1.00 0.00 N ATOM 93 CA LEU A 7 16.132 2.452 4.230 1.00 0.00 C ATOM 94 C LEU A 7 15.683 1.990 2.817 1.00 0.00 C ATOM 95 O LEU A 7 14.500 1.985 2.519 1.00 0.00 O ATOM 96 CB LEU A 7 16.437 3.972 4.224 1.00 0.00 C ATOM 97 CG LEU A 7 17.631 4.311 3.301 1.00 0.00 C ATOM 98 CD1 LEU A 7 17.122 4.837 1.954 1.00 0.00 C ATOM 99 CD2 LEU A 7 18.501 5.386 3.961 1.00 0.00 C ATOM 0 H LEU A 7 18.145 2.247 4.957 1.00 0.00 H new ATOM 0 HA LEU A 7 15.318 2.259 4.929 1.00 0.00 H new ATOM 0 HB2 LEU A 7 15.554 4.519 3.893 1.00 0.00 H new ATOM 0 HB3 LEU A 7 16.656 4.304 5.239 1.00 0.00 H new ATOM 0 HG LEU A 7 18.218 3.407 3.138 1.00 0.00 H new ATOM 0 HD11 LEU A 7 17.970 5.073 1.311 1.00 0.00 H new ATOM 0 HD12 LEU A 7 16.505 4.076 1.476 1.00 0.00 H new ATOM 0 HD13 LEU A 7 16.528 5.737 2.116 1.00 0.00 H new ATOM 0 HD21 LEU A 7 19.342 5.624 3.310 1.00 0.00 H new ATOM 0 HD22 LEU A 7 17.906 6.284 4.128 1.00 0.00 H new ATOM 0 HD23 LEU A 7 18.875 5.016 4.916 1.00 0.00 H new ATOM 111 N MET A 8 16.624 1.593 1.964 1.00 0.00 N ATOM 112 CA MET A 8 16.288 1.117 0.575 1.00 0.00 C ATOM 113 C MET A 8 15.495 -0.206 0.629 1.00 0.00 C ATOM 114 O MET A 8 14.489 -0.349 -0.042 1.00 0.00 O ATOM 115 CB MET A 8 17.592 0.882 -0.206 1.00 0.00 C ATOM 116 CG MET A 8 18.098 2.201 -0.803 1.00 0.00 C ATOM 117 SD MET A 8 17.320 2.476 -2.414 1.00 0.00 S ATOM 118 CE MET A 8 18.516 3.679 -3.044 1.00 0.00 C ATOM 0 H MET A 8 17.620 1.582 2.182 1.00 0.00 H new ATOM 0 HA MET A 8 15.679 1.876 0.084 1.00 0.00 H new ATOM 0 HB2 MET A 8 18.349 0.460 0.455 1.00 0.00 H new ATOM 0 HB3 MET A 8 17.422 0.156 -1.001 1.00 0.00 H new ATOM 0 HG2 MET A 8 17.868 3.028 -0.131 1.00 0.00 H new ATOM 0 HG3 MET A 8 19.182 2.170 -0.912 1.00 0.00 H new ATOM 0 HE1 MET A 8 18.224 3.991 -4.047 1.00 0.00 H new ATOM 0 HE2 MET A 8 18.539 4.548 -2.386 1.00 0.00 H new ATOM 0 HE3 MET A 8 19.506 3.224 -3.079 1.00 0.00 H new ATOM 128 N HIS A 9 15.949 -1.169 1.416 1.00 0.00 N ATOM 129 CA HIS A 9 15.234 -2.491 1.515 1.00 0.00 C ATOM 130 C HIS A 9 13.979 -2.366 2.421 1.00 0.00 C ATOM 131 O HIS A 9 12.982 -3.029 2.190 1.00 0.00 O ATOM 132 CB HIS A 9 16.238 -3.566 2.024 1.00 0.00 C ATOM 133 CG HIS A 9 16.094 -3.878 3.495 1.00 0.00 C ATOM 134 ND1 HIS A 9 16.627 -3.288 4.599 1.00 0.00 N flip ATOM 135 CD2 HIS A 9 15.330 -4.936 3.959 1.00 0.00 C flip ATOM 136 CE1 HIS A 9 16.212 -3.960 5.743 1.00 0.00 C flip ATOM 137 NE2 HIS A 9 15.431 -4.946 5.301 1.00 0.00 N flip ATOM 0 H HIS A 9 16.786 -1.092 1.994 1.00 0.00 H new ATOM 0 HA HIS A 9 14.872 -2.801 0.535 1.00 0.00 H new ATOM 0 HB2 HIS A 9 16.098 -4.483 1.451 1.00 0.00 H new ATOM 0 HB3 HIS A 9 17.254 -3.222 1.832 1.00 0.00 H new ATOM 0 HD2 HIS A 9 14.759 -5.626 3.355 1.00 0.00 H new ATOM 0 HE1 HIS A 9 16.467 -3.733 6.768 1.00 0.00 H new ATOM 0 HE2 HIS A 9 14.967 -5.624 5.905 1.00 0.00 H new ATOM 145 N ASN A 10 14.048 -1.534 3.449 1.00 0.00 N ATOM 146 CA ASN A 10 12.897 -1.338 4.408 1.00 0.00 C ATOM 147 C ASN A 10 11.614 -0.897 3.674 1.00 0.00 C ATOM 148 O ASN A 10 10.538 -1.377 3.998 1.00 0.00 O ATOM 149 CB ASN A 10 13.275 -0.272 5.455 1.00 0.00 C ATOM 150 CG ASN A 10 13.642 -0.949 6.784 1.00 0.00 C ATOM 151 OD1 ASN A 10 14.424 -1.877 6.813 1.00 0.00 O ATOM 152 ND2 ASN A 10 13.112 -0.518 7.896 1.00 0.00 N ATOM 0 H ASN A 10 14.871 -0.972 3.666 1.00 0.00 H new ATOM 0 HA ASN A 10 12.699 -2.293 4.894 1.00 0.00 H new ATOM 0 HB2 ASN A 10 14.116 0.321 5.095 1.00 0.00 H new ATOM 0 HB3 ASN A 10 12.442 0.414 5.605 1.00 0.00 H new ATOM 0 HD21 ASN A 10 13.356 -0.960 8.782 1.00 0.00 H new ATOM 0 HD22 ASN A 10 12.454 0.261 7.879 1.00 0.00 H new ATOM 159 N LEU A 11 11.710 0.005 2.698 1.00 0.00 N ATOM 160 CA LEU A 11 10.480 0.467 1.952 1.00 0.00 C ATOM 161 C LEU A 11 9.849 -0.712 1.168 1.00 0.00 C ATOM 162 O LEU A 11 10.465 -1.754 0.986 1.00 0.00 O ATOM 163 CB LEU A 11 10.824 1.645 1.010 1.00 0.00 C ATOM 164 CG LEU A 11 11.653 1.179 -0.201 1.00 0.00 C ATOM 165 CD1 LEU A 11 10.759 1.091 -1.443 1.00 0.00 C ATOM 166 CD2 LEU A 11 12.776 2.186 -0.464 1.00 0.00 C ATOM 0 H LEU A 11 12.583 0.434 2.393 1.00 0.00 H new ATOM 0 HA LEU A 11 9.746 0.822 2.676 1.00 0.00 H new ATOM 0 HB2 LEU A 11 9.904 2.115 0.663 1.00 0.00 H new ATOM 0 HB3 LEU A 11 11.380 2.403 1.562 1.00 0.00 H new ATOM 0 HG LEU A 11 12.075 0.197 0.012 1.00 0.00 H new ATOM 0 HD11 LEU A 11 11.352 0.761 -2.296 1.00 0.00 H new ATOM 0 HD12 LEU A 11 9.955 0.378 -1.263 1.00 0.00 H new ATOM 0 HD13 LEU A 11 10.333 2.072 -1.655 1.00 0.00 H new ATOM 0 HD21 LEU A 11 13.365 1.859 -1.321 1.00 0.00 H new ATOM 0 HD22 LEU A 11 12.345 3.165 -0.672 1.00 0.00 H new ATOM 0 HD23 LEU A 11 13.419 2.252 0.414 1.00 0.00 H new ATOM 178 N GLY A 12 8.614 -0.552 0.733 1.00 0.00 N ATOM 179 CA GLY A 12 7.894 -1.647 -0.004 1.00 0.00 C ATOM 180 C GLY A 12 7.258 -2.576 1.033 1.00 0.00 C ATOM 181 O GLY A 12 6.050 -2.583 1.196 1.00 0.00 O ATOM 0 H GLY A 12 8.070 0.301 0.860 1.00 0.00 H new ATOM 0 HA2 GLY A 12 7.130 -1.227 -0.659 1.00 0.00 H new ATOM 0 HA3 GLY A 12 8.588 -2.200 -0.637 1.00 0.00 H new ATOM 185 N LYS A 13 8.078 -3.321 1.769 1.00 0.00 N ATOM 186 CA LYS A 13 7.549 -4.222 2.858 1.00 0.00 C ATOM 187 C LYS A 13 6.906 -3.320 3.924 1.00 0.00 C ATOM 188 O LYS A 13 5.754 -3.496 4.280 1.00 0.00 O ATOM 189 CB LYS A 13 8.692 -5.034 3.496 1.00 0.00 C ATOM 190 CG LYS A 13 9.375 -5.928 2.446 1.00 0.00 C ATOM 191 CD LYS A 13 10.795 -5.410 2.159 1.00 0.00 C ATOM 192 CE LYS A 13 11.787 -5.983 3.185 1.00 0.00 C ATOM 193 NZ LYS A 13 12.077 -4.965 4.242 1.00 0.00 N ATOM 0 H LYS A 13 9.092 -3.339 1.657 1.00 0.00 H new ATOM 0 HA LYS A 13 6.826 -4.926 2.444 1.00 0.00 H new ATOM 0 HB2 LYS A 13 9.424 -4.357 3.936 1.00 0.00 H new ATOM 0 HB3 LYS A 13 8.300 -5.650 4.306 1.00 0.00 H new ATOM 0 HG2 LYS A 13 9.420 -6.956 2.805 1.00 0.00 H new ATOM 0 HG3 LYS A 13 8.789 -5.936 1.527 1.00 0.00 H new ATOM 0 HD2 LYS A 13 11.097 -5.695 1.151 1.00 0.00 H new ATOM 0 HD3 LYS A 13 10.808 -4.321 2.199 1.00 0.00 H new ATOM 0 HE2 LYS A 13 11.373 -6.883 3.640 1.00 0.00 H new ATOM 0 HE3 LYS A 13 12.711 -6.274 2.686 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 12.846 -5.308 4.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 12.362 -4.071 3.794 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 11.224 -4.808 4.816 1.00 0.00 H new ATOM 207 N HIS A 14 7.641 -2.311 4.377 1.00 0.00 N ATOM 208 CA HIS A 14 7.091 -1.324 5.360 1.00 0.00 C ATOM 209 C HIS A 14 6.217 -0.319 4.581 1.00 0.00 C ATOM 210 O HIS A 14 5.160 0.053 5.057 1.00 0.00 O ATOM 211 CB HIS A 14 8.246 -0.572 6.059 1.00 0.00 C ATOM 212 CG HIS A 14 7.714 0.394 7.100 1.00 0.00 C ATOM 213 ND1 HIS A 14 6.841 1.461 7.016 1.00 0.00 N flip ATOM 214 CD2 HIS A 14 8.098 0.329 8.430 1.00 0.00 C flip ATOM 215 CE1 HIS A 14 6.694 2.043 8.269 1.00 0.00 C flip ATOM 216 NE2 HIS A 14 7.470 1.325 9.085 1.00 0.00 N flip ATOM 0 H HIS A 14 8.607 -2.137 4.098 1.00 0.00 H new ATOM 0 HA HIS A 14 6.503 -1.838 6.120 1.00 0.00 H new ATOM 0 HB2 HIS A 14 8.918 -1.288 6.532 1.00 0.00 H new ATOM 0 HB3 HIS A 14 8.831 -0.028 5.318 1.00 0.00 H new ATOM 0 HD2 HIS A 14 8.778 -0.390 8.863 1.00 0.00 H new ATOM 0 HE1 HIS A 14 6.082 2.895 8.528 1.00 0.00 H new ATOM 0 HE2 HIS A 14 7.575 1.508 10.083 1.00 0.00 H new ATOM 224 N LEU A 15 6.685 0.117 3.394 1.00 0.00 N ATOM 225 CA LEU A 15 5.952 1.114 2.524 1.00 0.00 C ATOM 226 C LEU A 15 6.345 2.543 2.983 1.00 0.00 C ATOM 227 O LEU A 15 6.208 2.885 4.146 1.00 0.00 O ATOM 228 CB LEU A 15 4.428 0.865 2.593 1.00 0.00 C ATOM 229 CG LEU A 15 3.691 1.637 1.509 1.00 0.00 C ATOM 230 CD1 LEU A 15 2.294 1.041 1.319 1.00 0.00 C ATOM 231 CD2 LEU A 15 3.558 3.092 1.936 1.00 0.00 C ATOM 0 H LEU A 15 7.571 -0.196 2.997 1.00 0.00 H new ATOM 0 HA LEU A 15 6.235 0.999 1.478 1.00 0.00 H new ATOM 0 HB2 LEU A 15 4.226 -0.201 2.484 1.00 0.00 H new ATOM 0 HB3 LEU A 15 4.053 1.162 3.572 1.00 0.00 H new ATOM 0 HG LEU A 15 4.246 1.573 0.573 1.00 0.00 H new ATOM 0 HD11 LEU A 15 1.765 1.594 0.542 1.00 0.00 H new ATOM 0 HD12 LEU A 15 2.382 -0.005 1.024 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.739 1.109 2.255 1.00 0.00 H new ATOM 0 HD21 LEU A 15 3.031 3.651 1.163 1.00 0.00 H new ATOM 0 HD22 LEU A 15 2.999 3.147 2.870 1.00 0.00 H new ATOM 0 HD23 LEU A 15 4.550 3.521 2.081 1.00 0.00 H new ATOM 243 N ASN A 16 6.877 3.359 2.076 1.00 0.00 N ATOM 244 CA ASN A 16 7.345 4.747 2.443 1.00 0.00 C ATOM 245 C ASN A 16 6.206 5.810 2.293 1.00 0.00 C ATOM 246 O ASN A 16 5.083 5.558 2.689 1.00 0.00 O ATOM 247 CB ASN A 16 8.617 5.084 1.605 1.00 0.00 C ATOM 248 CG ASN A 16 8.358 5.019 0.080 1.00 0.00 C ATOM 249 OD1 ASN A 16 7.357 5.498 -0.415 1.00 0.00 O ATOM 250 ND2 ASN A 16 9.239 4.446 -0.695 1.00 0.00 N ATOM 0 H ASN A 16 7.005 3.115 1.094 1.00 0.00 H new ATOM 0 HA ASN A 16 7.613 4.776 3.499 1.00 0.00 H new ATOM 0 HB2 ASN A 16 8.967 6.082 1.868 1.00 0.00 H new ATOM 0 HB3 ASN A 16 9.414 4.387 1.865 1.00 0.00 H new ATOM 0 HD21 ASN A 16 9.082 4.405 -1.702 1.00 0.00 H new ATOM 0 HD22 ASN A 16 10.084 4.040 -0.293 1.00 0.00 H new ATOM 257 N SER A 17 6.495 7.003 1.769 1.00 0.00 N ATOM 258 CA SER A 17 5.452 8.084 1.638 1.00 0.00 C ATOM 259 C SER A 17 4.690 7.965 0.308 1.00 0.00 C ATOM 260 O SER A 17 3.475 7.856 0.317 1.00 0.00 O ATOM 261 CB SER A 17 6.123 9.462 1.723 1.00 0.00 C ATOM 262 OG SER A 17 6.596 9.677 3.047 1.00 0.00 O ATOM 0 H SER A 17 7.419 7.266 1.427 1.00 0.00 H new ATOM 0 HA SER A 17 4.738 7.967 2.453 1.00 0.00 H new ATOM 0 HB2 SER A 17 6.950 9.520 1.016 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.413 10.242 1.448 1.00 0.00 H new ATOM 0 HG SER A 17 7.026 10.556 3.102 1.00 0.00 H new ATOM 268 N MET A 18 5.379 7.986 -0.834 1.00 0.00 N ATOM 269 CA MET A 18 4.661 7.869 -2.159 1.00 0.00 C ATOM 270 C MET A 18 4.019 6.479 -2.284 1.00 0.00 C ATOM 271 O MET A 18 2.922 6.362 -2.797 1.00 0.00 O ATOM 272 CB MET A 18 5.609 8.112 -3.335 1.00 0.00 C ATOM 273 CG MET A 18 4.771 8.496 -4.561 1.00 0.00 C ATOM 274 SD MET A 18 5.829 8.569 -6.027 1.00 0.00 S ATOM 275 CE MET A 18 4.820 7.504 -7.090 1.00 0.00 C ATOM 0 H MET A 18 6.393 8.078 -0.898 1.00 0.00 H new ATOM 0 HA MET A 18 3.886 8.635 -2.189 1.00 0.00 H new ATOM 0 HB2 MET A 18 6.316 8.906 -3.095 1.00 0.00 H new ATOM 0 HB3 MET A 18 6.195 7.216 -3.541 1.00 0.00 H new ATOM 0 HG2 MET A 18 3.975 7.767 -4.712 1.00 0.00 H new ATOM 0 HG3 MET A 18 4.292 9.462 -4.398 1.00 0.00 H new ATOM 0 HE1 MET A 18 5.296 7.409 -8.066 1.00 0.00 H new ATOM 0 HE2 MET A 18 4.727 6.518 -6.634 1.00 0.00 H new ATOM 0 HE3 MET A 18 3.830 7.943 -7.210 1.00 0.00 H new ATOM 285 N GLU A 19 4.659 5.437 -1.768 1.00 0.00 N ATOM 286 CA GLU A 19 4.032 4.067 -1.800 1.00 0.00 C ATOM 287 C GLU A 19 2.709 4.105 -0.984 1.00 0.00 C ATOM 288 O GLU A 19 1.804 3.326 -1.232 1.00 0.00 O ATOM 289 CB GLU A 19 4.988 3.037 -1.187 1.00 0.00 C ATOM 290 CG GLU A 19 6.241 2.897 -2.056 1.00 0.00 C ATOM 291 CD GLU A 19 7.132 1.776 -1.506 1.00 0.00 C ATOM 292 OE1 GLU A 19 7.649 1.934 -0.412 1.00 0.00 O ATOM 293 OE2 GLU A 19 7.284 0.779 -2.188 1.00 0.00 O ATOM 0 H GLU A 19 5.580 5.480 -1.331 1.00 0.00 H new ATOM 0 HA GLU A 19 3.826 3.782 -2.832 1.00 0.00 H new ATOM 0 HB2 GLU A 19 5.268 3.344 -0.179 1.00 0.00 H new ATOM 0 HB3 GLU A 19 4.488 2.073 -1.099 1.00 0.00 H new ATOM 0 HG2 GLU A 19 5.958 2.677 -3.085 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.792 3.838 -2.071 1.00 0.00 H new ATOM 300 N ARG A 20 2.586 5.052 -0.043 1.00 0.00 N ATOM 301 CA ARG A 20 1.331 5.215 0.774 1.00 0.00 C ATOM 302 C ARG A 20 0.342 6.197 0.062 1.00 0.00 C ATOM 303 O ARG A 20 -0.506 6.815 0.693 1.00 0.00 O ATOM 304 CB ARG A 20 1.705 5.784 2.142 1.00 0.00 C ATOM 305 CG ARG A 20 1.071 4.946 3.265 1.00 0.00 C ATOM 306 CD ARG A 20 1.730 5.287 4.610 1.00 0.00 C ATOM 307 NE ARG A 20 3.109 4.701 4.666 1.00 0.00 N ATOM 308 CZ ARG A 20 3.379 3.694 5.461 1.00 0.00 C ATOM 309 NH1 ARG A 20 2.852 2.515 5.230 1.00 0.00 N ATOM 310 NH2 ARG A 20 4.187 3.867 6.478 1.00 0.00 N ATOM 0 H ARG A 20 3.322 5.721 0.185 1.00 0.00 H new ATOM 0 HA ARG A 20 0.846 4.245 0.885 1.00 0.00 H new ATOM 0 HB2 ARG A 20 2.789 5.793 2.255 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.368 6.818 2.217 1.00 0.00 H new ATOM 0 HG2 ARG A 20 -0.000 5.141 3.315 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.192 3.884 3.050 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.780 6.368 4.737 1.00 0.00 H new ATOM 0 HD3 ARG A 20 1.126 4.897 5.430 1.00 0.00 H new ATOM 0 HE ARG A 20 3.846 5.091 4.078 1.00 0.00 H new ATOM 0 HH11 ARG A 20 2.232 2.381 4.431 1.00 0.00 H new ATOM 0 HH12 ARG A 20 3.063 1.732 5.849 1.00 0.00 H new ATOM 0 HH21 ARG A 20 4.603 4.782 6.649 1.00 0.00 H new ATOM 0 HH22 ARG A 20 4.400 3.086 7.099 1.00 0.00 H new ATOM 324 N VAL A 21 0.415 6.273 -1.246 1.00 0.00 N ATOM 325 CA VAL A 21 -0.530 7.106 -2.063 1.00 0.00 C ATOM 326 C VAL A 21 -1.210 6.185 -3.119 1.00 0.00 C ATOM 327 O VAL A 21 -2.383 6.325 -3.388 1.00 0.00 O ATOM 328 CB VAL A 21 0.222 8.306 -2.715 1.00 0.00 C ATOM 329 CG1 VAL A 21 0.794 7.963 -4.100 1.00 0.00 C ATOM 330 CG2 VAL A 21 -0.752 9.476 -2.860 1.00 0.00 C ATOM 0 H VAL A 21 1.113 5.776 -1.800 1.00 0.00 H new ATOM 0 HA VAL A 21 -1.305 7.538 -1.429 1.00 0.00 H new ATOM 0 HB VAL A 21 1.060 8.562 -2.067 1.00 0.00 H new ATOM 0 HG11 VAL A 21 1.307 8.834 -4.508 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.499 7.137 -4.008 1.00 0.00 H new ATOM 0 HG13 VAL A 21 -0.018 7.675 -4.768 1.00 0.00 H new ATOM 0 HG21 VAL A 21 -0.238 10.323 -3.315 1.00 0.00 H new ATOM 0 HG22 VAL A 21 -1.589 9.177 -3.492 1.00 0.00 H new ATOM 0 HG23 VAL A 21 -1.124 9.763 -1.877 1.00 0.00 H new ATOM 340 N GLU A 22 -0.474 5.236 -3.686 1.00 0.00 N ATOM 341 CA GLU A 22 -1.033 4.267 -4.690 1.00 0.00 C ATOM 342 C GLU A 22 -1.746 3.116 -3.962 1.00 0.00 C ATOM 343 O GLU A 22 -2.795 2.667 -4.386 1.00 0.00 O ATOM 344 CB GLU A 22 0.133 3.690 -5.489 1.00 0.00 C ATOM 345 CG GLU A 22 0.180 4.305 -6.897 1.00 0.00 C ATOM 346 CD GLU A 22 0.484 5.809 -6.809 1.00 0.00 C ATOM 347 OE1 GLU A 22 1.643 6.153 -6.629 1.00 0.00 O ATOM 348 OE2 GLU A 22 -0.450 6.588 -6.917 1.00 0.00 O ATOM 0 H GLU A 22 0.516 5.097 -3.483 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.742 4.776 -5.343 1.00 0.00 H new ATOM 0 HB2 GLU A 22 1.070 3.887 -4.969 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.030 2.607 -5.562 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.943 3.807 -7.494 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.773 4.148 -7.402 1.00 0.00 H new ATOM 355 N TRP A 23 -1.171 2.658 -2.860 1.00 0.00 N ATOM 356 CA TRP A 23 -1.768 1.551 -2.020 1.00 0.00 C ATOM 357 C TRP A 23 -3.253 1.840 -1.710 1.00 0.00 C ATOM 358 O TRP A 23 -4.077 0.946 -1.650 1.00 0.00 O ATOM 359 CB TRP A 23 -0.947 1.505 -0.686 1.00 0.00 C ATOM 360 CG TRP A 23 -1.438 2.537 0.301 1.00 0.00 C ATOM 361 CD1 TRP A 23 -1.246 3.834 0.197 1.00 0.00 C ATOM 362 CD2 TRP A 23 -2.243 2.357 1.481 1.00 0.00 C ATOM 363 NE1 TRP A 23 -1.860 4.472 1.272 1.00 0.00 N ATOM 364 CE2 TRP A 23 -2.457 3.585 2.108 1.00 0.00 C ATOM 365 CE3 TRP A 23 -2.760 1.247 2.046 1.00 0.00 C ATOM 366 CZ2 TRP A 23 -3.171 3.691 3.300 1.00 0.00 C ATOM 367 CZ3 TRP A 23 -3.490 1.301 3.241 1.00 0.00 C ATOM 368 CH2 TRP A 23 -3.684 2.531 3.883 1.00 0.00 C ATOM 0 H TRP A 23 -0.287 3.017 -2.499 1.00 0.00 H new ATOM 0 HA TRP A 23 -1.722 0.600 -2.551 1.00 0.00 H new ATOM 0 HB2 TRP A 23 -1.024 0.512 -0.244 1.00 0.00 H new ATOM 0 HB3 TRP A 23 0.108 1.678 -0.900 1.00 0.00 H new ATOM 0 HD1 TRP A 23 -0.700 4.325 -0.595 1.00 0.00 H new ATOM 0 HE1 TRP A 23 -1.861 5.482 1.414 1.00 0.00 H new ATOM 0 HE3 TRP A 23 -2.608 0.292 1.565 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 -3.325 4.654 3.765 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -3.902 0.397 3.666 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -4.224 2.581 4.817 1.00 0.00 H new ATOM 379 N LEU A 24 -3.542 3.098 -1.466 1.00 0.00 N ATOM 380 CA LEU A 24 -4.881 3.545 -1.096 1.00 0.00 C ATOM 381 C LEU A 24 -5.779 3.709 -2.326 1.00 0.00 C ATOM 382 O LEU A 24 -6.986 3.573 -2.209 1.00 0.00 O ATOM 383 CB LEU A 24 -4.747 4.828 -0.264 1.00 0.00 C ATOM 384 CG LEU A 24 -4.577 6.074 -1.157 1.00 0.00 C ATOM 385 CD1 LEU A 24 -5.948 6.625 -1.585 1.00 0.00 C ATOM 386 CD2 LEU A 24 -3.816 7.149 -0.386 1.00 0.00 C ATOM 0 H LEU A 24 -2.856 3.851 -1.517 1.00 0.00 H new ATOM 0 HA LEU A 24 -5.377 2.790 -0.486 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -5.630 4.948 0.364 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -3.890 4.740 0.404 1.00 0.00 H new ATOM 0 HG LEU A 24 -4.020 5.792 -2.050 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.807 7.504 -2.214 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -6.489 5.861 -2.144 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -6.522 6.901 -0.700 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -3.695 8.031 -1.015 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -4.374 7.417 0.511 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -2.835 6.768 -0.102 1.00 0.00 H new ATOM 398 N ARG A 25 -5.202 3.935 -3.511 1.00 0.00 N ATOM 399 CA ARG A 25 -6.034 4.018 -4.758 1.00 0.00 C ATOM 400 C ARG A 25 -6.834 2.690 -4.892 1.00 0.00 C ATOM 401 O ARG A 25 -7.903 2.671 -5.478 1.00 0.00 O ATOM 402 CB ARG A 25 -5.143 4.213 -6.001 1.00 0.00 C ATOM 403 CG ARG A 25 -5.185 5.678 -6.458 1.00 0.00 C ATOM 404 CD ARG A 25 -4.046 6.454 -5.792 1.00 0.00 C ATOM 405 NE ARG A 25 -3.927 7.815 -6.398 1.00 0.00 N ATOM 406 CZ ARG A 25 -3.282 8.759 -5.763 1.00 0.00 C ATOM 407 NH1 ARG A 25 -3.909 9.494 -4.876 1.00 0.00 N ATOM 408 NH2 ARG A 25 -2.012 8.961 -6.011 1.00 0.00 N ATOM 0 H ARG A 25 -4.200 4.062 -3.652 1.00 0.00 H new ATOM 0 HA ARG A 25 -6.708 4.872 -4.691 1.00 0.00 H new ATOM 0 HB2 ARG A 25 -4.117 3.925 -5.771 1.00 0.00 H new ATOM 0 HB3 ARG A 25 -5.483 3.563 -6.807 1.00 0.00 H new ATOM 0 HG2 ARG A 25 -5.092 5.734 -7.543 1.00 0.00 H new ATOM 0 HG3 ARG A 25 -6.145 6.124 -6.197 1.00 0.00 H new ATOM 0 HD2 ARG A 25 -4.231 6.539 -4.721 1.00 0.00 H new ATOM 0 HD3 ARG A 25 -3.108 5.911 -5.911 1.00 0.00 H new ATOM 0 HE ARG A 25 -4.349 8.008 -7.307 1.00 0.00 H new ATOM 0 HH11 ARG A 25 -4.897 9.329 -4.683 1.00 0.00 H new ATOM 0 HH12 ARG A 25 -3.409 10.231 -4.379 1.00 0.00 H new ATOM 0 HH21 ARG A 25 -1.528 8.383 -6.698 1.00 0.00 H new ATOM 0 HH22 ARG A 25 -1.507 9.697 -5.517 1.00 0.00 H new ATOM 422 N LYS A 26 -6.338 1.595 -4.293 1.00 0.00 N ATOM 423 CA LYS A 26 -7.085 0.299 -4.309 1.00 0.00 C ATOM 424 C LYS A 26 -7.724 0.083 -2.914 1.00 0.00 C ATOM 425 O LYS A 26 -8.780 -0.514 -2.808 1.00 0.00 O ATOM 426 CB LYS A 26 -6.120 -0.861 -4.618 1.00 0.00 C ATOM 427 CG LYS A 26 -6.644 -1.695 -5.807 1.00 0.00 C ATOM 428 CD LYS A 26 -8.046 -2.269 -5.515 1.00 0.00 C ATOM 429 CE LYS A 26 -7.966 -3.377 -4.454 1.00 0.00 C ATOM 430 NZ LYS A 26 -9.212 -3.376 -3.629 1.00 0.00 N ATOM 0 H LYS A 26 -5.446 1.566 -3.799 1.00 0.00 H new ATOM 0 HA LYS A 26 -7.857 0.327 -5.078 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -5.130 -0.467 -4.850 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -6.012 -1.497 -3.739 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -6.682 -1.073 -6.701 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -5.951 -2.510 -6.015 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -8.706 -1.473 -5.169 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -8.480 -2.667 -6.432 1.00 0.00 H new ATOM 0 HE2 LYS A 26 -7.838 -4.346 -4.936 1.00 0.00 H new ATOM 0 HE3 LYS A 26 -7.096 -3.221 -3.816 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 -9.308 -4.291 -3.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -9.160 -2.614 -2.923 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -10.036 -3.222 -4.245 1.00 0.00 H new ATOM 444 N LYS A 27 -7.072 0.567 -1.851 1.00 0.00 N ATOM 445 CA LYS A 27 -7.581 0.415 -0.444 1.00 0.00 C ATOM 446 C LYS A 27 -9.016 0.964 -0.286 1.00 0.00 C ATOM 447 O LYS A 27 -9.832 0.331 0.356 1.00 0.00 O ATOM 448 CB LYS A 27 -6.572 1.090 0.528 1.00 0.00 C ATOM 449 CG LYS A 27 -6.979 2.522 0.971 1.00 0.00 C ATOM 450 CD LYS A 27 -6.101 2.961 2.133 1.00 0.00 C ATOM 451 CE LYS A 27 -6.932 3.748 3.154 1.00 0.00 C ATOM 452 NZ LYS A 27 -7.690 2.802 4.032 1.00 0.00 N ATOM 0 H LYS A 27 -6.188 1.071 -1.917 1.00 0.00 H new ATOM 0 HA LYS A 27 -7.650 -0.644 -0.196 1.00 0.00 H new ATOM 0 HB2 LYS A 27 -6.463 0.464 1.414 1.00 0.00 H new ATOM 0 HB3 LYS A 27 -5.595 1.134 0.047 1.00 0.00 H new ATOM 0 HG2 LYS A 27 -6.872 3.216 0.138 1.00 0.00 H new ATOM 0 HG3 LYS A 27 -8.028 2.539 1.267 1.00 0.00 H new ATOM 0 HD2 LYS A 27 -5.654 2.089 2.611 1.00 0.00 H new ATOM 0 HD3 LYS A 27 -5.281 3.579 1.766 1.00 0.00 H new ATOM 0 HE2 LYS A 27 -6.279 4.376 3.760 1.00 0.00 H new ATOM 0 HE3 LYS A 27 -7.625 4.412 2.637 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 -8.251 3.342 4.721 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 -8.325 2.220 3.449 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 -7.022 2.185 4.537 1.00 0.00 H new ATOM 466 N LEU A 28 -9.337 2.115 -0.871 1.00 0.00 N ATOM 467 CA LEU A 28 -10.737 2.671 -0.749 1.00 0.00 C ATOM 468 C LEU A 28 -11.766 1.729 -1.437 1.00 0.00 C ATOM 469 O LEU A 28 -12.934 1.741 -1.092 1.00 0.00 O ATOM 470 CB LEU A 28 -10.796 4.114 -1.328 1.00 0.00 C ATOM 471 CG LEU A 28 -11.070 4.142 -2.848 1.00 0.00 C ATOM 472 CD1 LEU A 28 -11.686 5.490 -3.227 1.00 0.00 C ATOM 473 CD2 LEU A 28 -9.762 3.957 -3.615 1.00 0.00 C ATOM 0 H LEU A 28 -8.694 2.684 -1.421 1.00 0.00 H new ATOM 0 HA LEU A 28 -11.004 2.725 0.306 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -11.576 4.675 -0.813 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -9.852 4.620 -1.125 1.00 0.00 H new ATOM 0 HG LEU A 28 -11.757 3.335 -3.103 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -11.880 5.513 -4.299 1.00 0.00 H new ATOM 0 HD12 LEU A 28 -12.622 5.627 -2.686 1.00 0.00 H new ATOM 0 HD13 LEU A 28 -10.995 6.292 -2.967 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -9.962 3.978 -4.686 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -9.073 4.762 -3.359 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -9.316 2.999 -3.348 1.00 0.00 H new ATOM 485 N GLN A 29 -11.330 0.915 -2.396 1.00 0.00 N ATOM 486 CA GLN A 29 -12.258 -0.034 -3.106 1.00 0.00 C ATOM 487 C GLN A 29 -12.606 -1.223 -2.186 1.00 0.00 C ATOM 488 O GLN A 29 -13.767 -1.566 -2.048 1.00 0.00 O ATOM 489 CB GLN A 29 -11.591 -0.565 -4.390 1.00 0.00 C ATOM 490 CG GLN A 29 -11.157 0.604 -5.293 1.00 0.00 C ATOM 491 CD GLN A 29 -11.635 0.360 -6.728 1.00 0.00 C ATOM 492 OE1 GLN A 29 -10.949 -0.271 -7.506 1.00 0.00 O ATOM 493 NE2 GLN A 29 -12.789 0.835 -7.116 1.00 0.00 N ATOM 0 H GLN A 29 -10.361 0.874 -2.713 1.00 0.00 H new ATOM 0 HA GLN A 29 -13.170 0.503 -3.366 1.00 0.00 H new ATOM 0 HB2 GLN A 29 -10.725 -1.174 -4.132 1.00 0.00 H new ATOM 0 HB3 GLN A 29 -12.286 -1.210 -4.928 1.00 0.00 H new ATOM 0 HG2 GLN A 29 -11.572 1.539 -4.916 1.00 0.00 H new ATOM 0 HG3 GLN A 29 -10.072 0.706 -5.274 1.00 0.00 H new ATOM 0 HE21 GLN A 29 -13.367 1.365 -6.464 1.00 0.00 H new ATOM 0 HE22 GLN A 29 -13.111 0.675 -8.070 1.00 0.00 H new ATOM 502 N ASP A 30 -11.612 -1.848 -1.555 1.00 0.00 N ATOM 503 CA ASP A 30 -11.895 -3.021 -0.638 1.00 0.00 C ATOM 504 C ASP A 30 -12.608 -2.544 0.646 1.00 0.00 C ATOM 505 O ASP A 30 -13.536 -3.191 1.104 1.00 0.00 O ATOM 506 CB ASP A 30 -10.604 -3.804 -0.277 1.00 0.00 C ATOM 507 CG ASP A 30 -9.430 -2.872 0.061 1.00 0.00 C ATOM 508 OD1 ASP A 30 -9.341 -2.442 1.198 1.00 0.00 O ATOM 509 OD2 ASP A 30 -8.634 -2.621 -0.824 1.00 0.00 O ATOM 0 H ASP A 30 -10.627 -1.596 -1.637 1.00 0.00 H new ATOM 0 HA ASP A 30 -12.551 -3.703 -1.179 1.00 0.00 H new ATOM 0 HB2 ASP A 30 -10.803 -4.456 0.573 1.00 0.00 H new ATOM 0 HB3 ASP A 30 -10.326 -4.446 -1.113 1.00 0.00 H new ATOM 514 N VAL A 31 -12.205 -1.413 1.212 1.00 0.00 N ATOM 515 CA VAL A 31 -12.890 -0.883 2.458 1.00 0.00 C ATOM 516 C VAL A 31 -14.277 -0.272 2.116 1.00 0.00 C ATOM 517 O VAL A 31 -15.072 -0.055 3.013 1.00 0.00 O ATOM 518 CB VAL A 31 -12.029 0.197 3.154 1.00 0.00 C ATOM 519 CG1 VAL A 31 -10.657 -0.375 3.531 1.00 0.00 C ATOM 520 CG2 VAL A 31 -11.845 1.427 2.247 1.00 0.00 C ATOM 0 H VAL A 31 -11.436 -0.838 0.868 1.00 0.00 H new ATOM 0 HA VAL A 31 -13.022 -1.729 3.132 1.00 0.00 H new ATOM 0 HB VAL A 31 -12.551 0.508 4.059 1.00 0.00 H new ATOM 0 HG11 VAL A 31 -10.063 0.397 4.020 1.00 0.00 H new ATOM 0 HG12 VAL A 31 -10.788 -1.217 4.211 1.00 0.00 H new ATOM 0 HG13 VAL A 31 -10.144 -0.712 2.631 1.00 0.00 H new ATOM 0 HG21 VAL A 31 -11.236 2.170 2.761 1.00 0.00 H new ATOM 0 HG22 VAL A 31 -11.349 1.127 1.324 1.00 0.00 H new ATOM 0 HG23 VAL A 31 -12.820 1.855 2.013 1.00 0.00 H new ATOM 530 N HIS A 32 -14.534 0.030 0.834 1.00 0.00 N ATOM 531 CA HIS A 32 -15.829 0.657 0.346 1.00 0.00 C ATOM 532 C HIS A 32 -15.679 2.187 0.324 1.00 0.00 C ATOM 533 O HIS A 32 -15.967 2.807 -0.685 1.00 0.00 O ATOM 534 CB HIS A 32 -17.050 0.256 1.206 1.00 0.00 C ATOM 535 CG HIS A 32 -18.330 0.519 0.454 1.00 0.00 C ATOM 536 ND1 HIS A 32 -18.824 1.801 0.252 1.00 0.00 N ATOM 537 CD2 HIS A 32 -19.234 -0.327 -0.138 1.00 0.00 C ATOM 538 CE1 HIS A 32 -19.975 1.688 -0.435 1.00 0.00 C ATOM 539 NE2 HIS A 32 -20.270 0.412 -0.698 1.00 0.00 N ATOM 0 H HIS A 32 -13.865 -0.144 0.084 1.00 0.00 H new ATOM 0 HA HIS A 32 -16.016 0.280 -0.660 1.00 0.00 H new ATOM 0 HB2 HIS A 32 -16.986 -0.800 1.470 1.00 0.00 H new ATOM 0 HB3 HIS A 32 -17.046 0.819 2.139 1.00 0.00 H new ATOM 0 HD2 HIS A 32 -19.153 -1.404 -0.165 1.00 0.00 H new ATOM 0 HE1 HIS A 32 -20.586 2.526 -0.737 1.00 0.00 H new ATOM 0 HE2 HIS A 32 -21.082 0.056 -1.202 1.00 0.00 H new ATOM 547 N ASN A 33 -15.235 2.791 1.428 1.00 0.00 N ATOM 548 CA ASN A 33 -15.056 4.286 1.521 1.00 0.00 C ATOM 549 C ASN A 33 -16.433 4.974 1.574 1.00 0.00 C ATOM 550 O ASN A 33 -17.201 4.936 0.624 1.00 0.00 O ATOM 551 CB ASN A 33 -14.227 4.819 0.331 1.00 0.00 C ATOM 552 CG ASN A 33 -13.428 6.050 0.769 1.00 0.00 C ATOM 553 OD1 ASN A 33 -12.278 5.938 1.143 1.00 0.00 O ATOM 554 ND2 ASN A 33 -13.988 7.231 0.744 1.00 0.00 N ATOM 0 H ASN A 33 -14.987 2.291 2.281 1.00 0.00 H new ATOM 0 HA ASN A 33 -14.510 4.515 2.436 1.00 0.00 H new ATOM 0 HB2 ASN A 33 -13.551 4.044 -0.030 1.00 0.00 H new ATOM 0 HB3 ASN A 33 -14.887 5.077 -0.497 1.00 0.00 H new ATOM 0 HD21 ASN A 33 -13.459 8.052 1.038 1.00 0.00 H new ATOM 0 HD22 ASN A 33 -14.954 7.331 0.431 1.00 0.00 H new ATOM 561 N PHE A 34 -16.748 5.586 2.698 1.00 0.00 N ATOM 562 CA PHE A 34 -18.080 6.276 2.868 1.00 0.00 C ATOM 563 C PHE A 34 -17.931 7.500 3.796 1.00 0.00 C ATOM 564 O PHE A 34 -17.282 7.385 4.830 1.00 0.00 O ATOM 565 CB PHE A 34 -19.148 5.298 3.448 1.00 0.00 C ATOM 566 CG PHE A 34 -18.516 4.179 4.269 1.00 0.00 C ATOM 567 CD1 PHE A 34 -18.150 4.403 5.603 1.00 0.00 C ATOM 568 CD2 PHE A 34 -18.291 2.924 3.686 1.00 0.00 C ATOM 569 CE1 PHE A 34 -17.564 3.376 6.350 1.00 0.00 C ATOM 570 CE2 PHE A 34 -17.705 1.898 4.434 1.00 0.00 C ATOM 571 CZ PHE A 34 -17.341 2.124 5.766 1.00 0.00 C ATOM 572 OXT PHE A 34 -18.470 8.538 3.453 1.00 0.00 O ATOM 0 H PHE A 34 -16.136 5.638 3.512 1.00 0.00 H new ATOM 0 HA PHE A 34 -18.416 6.608 1.886 1.00 0.00 H new ATOM 0 HB2 PHE A 34 -19.847 5.854 4.072 1.00 0.00 H new ATOM 0 HB3 PHE A 34 -19.725 4.866 2.630 1.00 0.00 H new ATOM 0 HD1 PHE A 34 -18.321 5.369 6.055 1.00 0.00 H new ATOM 0 HD2 PHE A 34 -18.571 2.749 2.658 1.00 0.00 H new ATOM 0 HE1 PHE A 34 -17.283 3.549 7.378 1.00 0.00 H new ATOM 0 HE2 PHE A 34 -17.533 0.931 3.984 1.00 0.00 H new ATOM 0 HZ PHE A 34 -16.888 1.332 6.344 1.00 0.00 H new TER 582 PHE A 34