USER MOD reduce.3.24.130724 H: found=0, std=0, add=514, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 515 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 17 THR OG1 : rot 170:sc= -0.0476 USER MOD Single : A 18 GLN :FLIP amide:sc= -0.0014 F(o=-0.67,f=-0.0014) USER MOD Single : A 22 MET CE :methyl 154:sc= -0.37 (180deg=-1.57) USER MOD Single : A 23 LYS NZ :NH3+ -133:sc= 0 (180deg=-0.409) USER MOD Single : A 26 LYS NZ :NH3+ -113:sc= -0.521 (180deg=-4.2!) USER MOD Single : A 31 ASN : amide:sc= 0.401 K(o=0.4,f=-0.21) USER MOD Single : A 34 LYS NZ :NH3+ 128:sc= -1.52! (180deg=-1.71) USER MOD Single : A 36 LYS NZ :NH3+ -158:sc=-0.00853 (180deg=-0.134) USER MOD Single : A 38 TYR OH : rot 120:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= -0.184 USER MOD Single : A 41 GLN : amide:sc= -10.9! C(o=-11!,f=-12!) USER MOD Single : A 45 ASN : amide:sc= 0 K(o=0,f=-0.6) USER MOD Single : A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ 152:sc= -0.144 (180deg=-0.967) USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 58 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -169:sc= 0 (180deg=-0.126) USER MOD Single : A 62 TYR OH : rot 180:sc= 0 USER MOD Single : A 65 MET CE :methyl -155:sc= -0.125 (180deg=-0.881) USER MOD Single : A 70 SER OG : rot -113:sc= -4.05! USER MOD Single : A 71 SER OG : rot -83:sc= 0.679 USER MOD ----------------------------------------------------------------- ATOM 38 N LEU A 16 -0.079 3.877 -11.951 1.00 0.00 N ATOM 39 CA LEU A 16 1.333 4.214 -11.987 1.00 0.00 C ATOM 40 C LEU A 16 2.107 3.232 -12.858 1.00 0.00 C ATOM 41 O LEU A 16 1.546 2.264 -13.375 1.00 0.00 O ATOM 42 CB LEU A 16 1.907 4.198 -10.574 1.00 0.00 C ATOM 43 CG LEU A 16 1.653 5.539 -9.883 1.00 0.00 C ATOM 44 CD1 LEU A 16 2.198 5.478 -8.466 1.00 0.00 C ATOM 45 CD2 LEU A 16 2.377 6.672 -10.615 1.00 0.00 C ATOM 0 HA LEU A 16 1.432 5.212 -12.414 1.00 0.00 H new ATOM 0 HB2 LEU A 16 1.452 3.392 -9.998 1.00 0.00 H new ATOM 0 HB3 LEU A 16 2.978 3.997 -10.611 1.00 0.00 H new ATOM 0 HG LEU A 16 0.580 5.729 -9.886 1.00 0.00 H new ATOM 0 HD11 LEU A 16 2.021 6.431 -7.967 1.00 0.00 H new ATOM 0 HD12 LEU A 16 1.696 4.681 -7.917 1.00 0.00 H new ATOM 0 HD13 LEU A 16 3.269 5.278 -8.496 1.00 0.00 H new ATOM 0 HD21 LEU A 16 2.183 7.616 -10.107 1.00 0.00 H new ATOM 0 HD22 LEU A 16 3.449 6.476 -10.619 1.00 0.00 H new ATOM 0 HD23 LEU A 16 2.015 6.731 -11.642 1.00 0.00 H new ATOM 57 N THR A 17 3.400 3.495 -13.019 1.00 0.00 N ATOM 58 CA THR A 17 4.252 2.637 -13.832 1.00 0.00 C ATOM 59 C THR A 17 4.369 1.253 -13.208 1.00 0.00 C ATOM 60 O THR A 17 3.549 0.863 -12.377 1.00 0.00 O ATOM 61 CB THR A 17 5.645 3.259 -13.970 1.00 0.00 C ATOM 62 OG1 THR A 17 6.227 3.404 -12.681 1.00 0.00 O ATOM 63 CG2 THR A 17 5.529 4.629 -14.638 1.00 0.00 C ATOM 0 H THR A 17 3.878 4.292 -12.599 1.00 0.00 H new ATOM 0 HA THR A 17 3.800 2.540 -14.819 1.00 0.00 H new ATOM 0 HB THR A 17 6.274 2.612 -14.581 1.00 0.00 H new ATOM 0 HG1 THR A 17 7.172 3.648 -12.774 1.00 0.00 H new ATOM 0 HG21 THR A 17 6.520 5.071 -14.736 1.00 0.00 H new ATOM 0 HG22 THR A 17 5.083 4.515 -15.626 1.00 0.00 H new ATOM 0 HG23 THR A 17 4.901 5.279 -14.029 1.00 0.00 H new ATOM 71 N GLN A 18 5.395 0.515 -13.612 1.00 0.00 N ATOM 72 CA GLN A 18 5.607 -0.823 -13.084 1.00 0.00 C ATOM 73 C GLN A 18 5.741 -0.769 -11.566 1.00 0.00 C ATOM 74 O GLN A 18 5.372 -1.715 -10.870 1.00 0.00 O ATOM 75 CB GLN A 18 6.869 -1.435 -13.691 1.00 0.00 C ATOM 76 CG GLN A 18 8.066 -0.526 -13.406 1.00 0.00 C ATOM 77 CD GLN A 18 9.343 -1.161 -13.946 1.00 0.00 C ATOM 78 OE1 GLN A 18 9.525 -2.447 -13.818 1.00 0.00 O flip ATOM 79 NE2 GLN A 18 10.198 -0.466 -14.496 1.00 0.00 N flip ATOM 0 H GLN A 18 6.087 0.818 -14.297 1.00 0.00 H new ATOM 0 HA GLN A 18 4.750 -1.443 -13.347 1.00 0.00 H new ATOM 0 HB2 GLN A 18 7.043 -2.426 -13.271 1.00 0.00 H new ATOM 0 HB3 GLN A 18 6.743 -1.562 -14.766 1.00 0.00 H new ATOM 0 HG2 GLN A 18 7.911 0.449 -13.868 1.00 0.00 H new ATOM 0 HG3 GLN A 18 8.159 -0.359 -12.333 1.00 0.00 H new ATOM 0 HE21 GLN A 18 10.053 0.539 -14.594 1.00 0.00 H new ATOM 0 HE22 GLN A 18 11.052 -0.895 -14.853 1.00 0.00 H new ATOM 88 N GLY A 19 6.268 0.343 -11.057 1.00 0.00 N ATOM 89 CA GLY A 19 6.437 0.502 -9.623 1.00 0.00 C ATOM 90 C GLY A 19 6.909 1.910 -9.282 1.00 0.00 C ATOM 91 O GLY A 19 7.913 2.082 -8.606 1.00 0.00 O ATOM 0 H GLY A 19 6.581 1.138 -11.614 1.00 0.00 H new ATOM 0 HA2 GLY A 19 5.493 0.298 -9.117 1.00 0.00 H new ATOM 0 HA3 GLY A 19 7.159 -0.227 -9.255 1.00 0.00 H new ATOM 95 N GLU A 20 6.179 2.911 -9.757 1.00 0.00 N ATOM 96 CA GLU A 20 6.533 4.295 -9.499 1.00 0.00 C ATOM 97 C GLU A 20 6.463 4.602 -8.009 1.00 0.00 C ATOM 98 O GLU A 20 7.211 5.436 -7.504 1.00 0.00 O ATOM 99 CB GLU A 20 5.596 5.217 -10.275 1.00 0.00 C ATOM 100 CG GLU A 20 6.417 6.179 -11.122 1.00 0.00 C ATOM 101 CD GLU A 20 5.495 7.057 -11.957 1.00 0.00 C ATOM 102 OE1 GLU A 20 5.483 8.255 -11.730 1.00 0.00 O ATOM 103 OE2 GLU A 20 4.812 6.519 -12.814 1.00 0.00 O ATOM 0 H GLU A 20 5.339 2.787 -10.322 1.00 0.00 H new ATOM 0 HA GLU A 20 7.558 4.463 -9.830 1.00 0.00 H new ATOM 0 HB2 GLU A 20 4.935 4.629 -10.911 1.00 0.00 H new ATOM 0 HB3 GLU A 20 4.962 5.774 -9.585 1.00 0.00 H new ATOM 0 HG2 GLU A 20 7.041 6.801 -10.479 1.00 0.00 H new ATOM 0 HG3 GLU A 20 7.089 5.620 -11.774 1.00 0.00 H new ATOM 110 N LEU A 21 5.565 3.925 -7.310 1.00 0.00 N ATOM 111 CA LEU A 21 5.419 4.134 -5.877 1.00 0.00 C ATOM 112 C LEU A 21 6.107 3.015 -5.083 1.00 0.00 C ATOM 113 O LEU A 21 6.437 3.190 -3.907 1.00 0.00 O ATOM 114 CB LEU A 21 3.933 4.205 -5.508 1.00 0.00 C ATOM 115 CG LEU A 21 3.292 2.817 -5.630 1.00 0.00 C ATOM 116 CD1 LEU A 21 3.007 2.240 -4.240 1.00 0.00 C ATOM 117 CD2 LEU A 21 1.971 2.932 -6.384 1.00 0.00 C ATOM 0 H LEU A 21 4.931 3.232 -7.707 1.00 0.00 H new ATOM 0 HA LEU A 21 5.900 5.078 -5.618 1.00 0.00 H new ATOM 0 HB2 LEU A 21 3.821 4.578 -4.490 1.00 0.00 H new ATOM 0 HB3 LEU A 21 3.421 4.909 -6.164 1.00 0.00 H new ATOM 0 HG LEU A 21 3.980 2.162 -6.165 1.00 0.00 H new ATOM 0 HD11 LEU A 21 2.552 1.255 -4.341 1.00 0.00 H new ATOM 0 HD12 LEU A 21 3.940 2.153 -3.684 1.00 0.00 H new ATOM 0 HD13 LEU A 21 2.325 2.901 -3.704 1.00 0.00 H new ATOM 0 HD21 LEU A 21 1.515 1.946 -6.471 1.00 0.00 H new ATOM 0 HD22 LEU A 21 1.299 3.596 -5.841 1.00 0.00 H new ATOM 0 HD23 LEU A 21 2.154 3.336 -7.380 1.00 0.00 H new ATOM 129 N MET A 22 6.314 1.867 -5.734 1.00 0.00 N ATOM 130 CA MET A 22 6.946 0.717 -5.083 1.00 0.00 C ATOM 131 C MET A 22 8.384 0.982 -4.713 1.00 0.00 C ATOM 132 O MET A 22 8.790 0.730 -3.585 1.00 0.00 O ATOM 133 CB MET A 22 6.876 -0.508 -6.014 1.00 0.00 C ATOM 134 CG MET A 22 8.118 -1.389 -5.843 1.00 0.00 C ATOM 135 SD MET A 22 7.765 -3.059 -6.449 1.00 0.00 S ATOM 136 CE MET A 22 7.678 -2.658 -8.208 1.00 0.00 C ATOM 0 H MET A 22 6.054 1.710 -6.708 1.00 0.00 H new ATOM 0 HA MET A 22 6.399 0.527 -4.160 1.00 0.00 H new ATOM 0 HB2 MET A 22 5.980 -1.088 -5.794 1.00 0.00 H new ATOM 0 HB3 MET A 22 6.797 -0.180 -7.050 1.00 0.00 H new ATOM 0 HG2 MET A 22 8.958 -0.962 -6.391 1.00 0.00 H new ATOM 0 HG3 MET A 22 8.409 -1.426 -4.793 1.00 0.00 H new ATOM 0 HE1 MET A 22 7.926 -3.542 -8.795 1.00 0.00 H new ATOM 0 HE2 MET A 22 6.669 -2.329 -8.457 1.00 0.00 H new ATOM 0 HE3 MET A 22 8.386 -1.861 -8.435 1.00 0.00 H new ATOM 146 N LYS A 23 9.151 1.463 -5.664 1.00 0.00 N ATOM 147 CA LYS A 23 10.560 1.725 -5.418 1.00 0.00 C ATOM 148 C LYS A 23 10.770 3.156 -4.946 1.00 0.00 C ATOM 149 O LYS A 23 11.880 3.690 -5.018 1.00 0.00 O ATOM 150 CB LYS A 23 11.364 1.449 -6.690 1.00 0.00 C ATOM 151 CG LYS A 23 10.767 2.232 -7.860 1.00 0.00 C ATOM 152 CD LYS A 23 10.654 1.328 -9.088 1.00 0.00 C ATOM 153 CE LYS A 23 10.535 2.189 -10.344 1.00 0.00 C ATOM 154 NZ LYS A 23 10.248 1.316 -11.516 1.00 0.00 N ATOM 0 H LYS A 23 8.832 1.681 -6.608 1.00 0.00 H new ATOM 0 HA LYS A 23 10.910 1.061 -4.628 1.00 0.00 H new ATOM 0 HB2 LYS A 23 12.405 1.735 -6.542 1.00 0.00 H new ATOM 0 HB3 LYS A 23 11.355 0.382 -6.912 1.00 0.00 H new ATOM 0 HG2 LYS A 23 9.783 2.615 -7.588 1.00 0.00 H new ATOM 0 HG3 LYS A 23 11.393 3.094 -8.089 1.00 0.00 H new ATOM 0 HD2 LYS A 23 11.529 0.681 -9.159 1.00 0.00 H new ATOM 0 HD3 LYS A 23 9.784 0.678 -8.996 1.00 0.00 H new ATOM 0 HE2 LYS A 23 9.740 2.924 -10.221 1.00 0.00 H new ATOM 0 HE3 LYS A 23 11.459 2.744 -10.507 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 10.875 1.576 -12.304 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 10.411 0.322 -11.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 9.257 1.439 -11.806 1.00 0.00 H new ATOM 168 N LEU A 24 9.694 3.776 -4.472 1.00 0.00 N ATOM 169 CA LEU A 24 9.766 5.149 -3.996 1.00 0.00 C ATOM 170 C LEU A 24 9.387 5.247 -2.530 1.00 0.00 C ATOM 171 O LEU A 24 9.908 6.096 -1.806 1.00 0.00 O ATOM 172 CB LEU A 24 8.800 6.026 -4.778 1.00 0.00 C ATOM 173 CG LEU A 24 9.381 6.394 -6.147 1.00 0.00 C ATOM 174 CD1 LEU A 24 10.684 7.173 -5.970 1.00 0.00 C ATOM 175 CD2 LEU A 24 9.653 5.122 -6.941 1.00 0.00 C ATOM 0 H LEU A 24 8.769 3.351 -4.408 1.00 0.00 H new ATOM 0 HA LEU A 24 10.795 5.482 -4.134 1.00 0.00 H new ATOM 0 HB2 LEU A 24 7.853 5.503 -4.909 1.00 0.00 H new ATOM 0 HB3 LEU A 24 8.588 6.933 -4.213 1.00 0.00 H new ATOM 0 HG LEU A 24 8.664 7.015 -6.684 1.00 0.00 H new ATOM 0 HD11 LEU A 24 11.090 7.430 -6.948 1.00 0.00 H new ATOM 0 HD12 LEU A 24 10.489 8.086 -5.407 1.00 0.00 H new ATOM 0 HD13 LEU A 24 11.404 6.559 -5.429 1.00 0.00 H new ATOM 0 HD21 LEU A 24 10.066 5.383 -7.915 1.00 0.00 H new ATOM 0 HD22 LEU A 24 10.366 4.500 -6.399 1.00 0.00 H new ATOM 0 HD23 LEU A 24 8.722 4.572 -7.077 1.00 0.00 H new ATOM 187 N ILE A 25 8.456 4.402 -2.097 1.00 0.00 N ATOM 188 CA ILE A 25 8.018 4.462 -0.711 1.00 0.00 C ATOM 189 C ILE A 25 9.212 4.358 0.236 1.00 0.00 C ATOM 190 O ILE A 25 9.353 5.153 1.174 1.00 0.00 O ATOM 191 CB ILE A 25 7.017 3.337 -0.415 1.00 0.00 C ATOM 192 CG1 ILE A 25 7.419 2.067 -1.170 1.00 0.00 C ATOM 193 CG2 ILE A 25 5.619 3.758 -0.871 1.00 0.00 C ATOM 194 CD1 ILE A 25 7.289 0.851 -0.248 1.00 0.00 C ATOM 0 H ILE A 25 8.003 3.688 -2.668 1.00 0.00 H new ATOM 0 HA ILE A 25 7.527 5.422 -0.552 1.00 0.00 H new ATOM 0 HB ILE A 25 7.016 3.142 0.657 1.00 0.00 H new ATOM 0 HG12 ILE A 25 6.785 1.939 -2.047 1.00 0.00 H new ATOM 0 HG13 ILE A 25 8.445 2.155 -1.528 1.00 0.00 H new ATOM 0 HG21 ILE A 25 4.911 2.957 -0.659 1.00 0.00 H new ATOM 0 HG22 ILE A 25 5.318 4.659 -0.337 1.00 0.00 H new ATOM 0 HG23 ILE A 25 5.631 3.958 -1.942 1.00 0.00 H new ATOM 0 HD11 ILE A 25 7.576 -0.050 -0.791 1.00 0.00 H new ATOM 0 HD12 ILE A 25 7.942 0.978 0.616 1.00 0.00 H new ATOM 0 HD13 ILE A 25 6.256 0.758 0.088 1.00 0.00 H new ATOM 206 N LYS A 26 10.072 3.380 -0.016 1.00 0.00 N ATOM 207 CA LYS A 26 11.246 3.174 0.825 1.00 0.00 C ATOM 208 C LYS A 26 12.384 4.123 0.455 1.00 0.00 C ATOM 209 O LYS A 26 13.269 4.383 1.261 1.00 0.00 O ATOM 210 CB LYS A 26 11.736 1.726 0.705 1.00 0.00 C ATOM 211 CG LYS A 26 10.981 0.991 -0.404 1.00 0.00 C ATOM 212 CD LYS A 26 11.345 1.599 -1.762 1.00 0.00 C ATOM 213 CE LYS A 26 12.519 0.835 -2.376 1.00 0.00 C ATOM 214 NZ LYS A 26 13.102 1.639 -3.486 1.00 0.00 N ATOM 0 H LYS A 26 9.981 2.721 -0.789 1.00 0.00 H new ATOM 0 HA LYS A 26 10.948 3.382 1.853 1.00 0.00 H new ATOM 0 HB2 LYS A 26 12.805 1.715 0.493 1.00 0.00 H new ATOM 0 HB3 LYS A 26 11.593 1.209 1.654 1.00 0.00 H new ATOM 0 HG2 LYS A 26 11.234 -0.069 -0.389 1.00 0.00 H new ATOM 0 HG3 LYS A 26 9.906 1.065 -0.237 1.00 0.00 H new ATOM 0 HD2 LYS A 26 10.485 1.560 -2.430 1.00 0.00 H new ATOM 0 HD3 LYS A 26 11.607 2.650 -1.641 1.00 0.00 H new ATOM 0 HE2 LYS A 26 13.276 0.638 -1.617 1.00 0.00 H new ATOM 0 HE3 LYS A 26 12.183 -0.132 -2.750 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 12.934 1.155 -4.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 12.654 2.578 -3.507 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 14.125 1.747 -3.336 1.00 0.00 H new ATOM 228 N GLU A 27 12.361 4.621 -0.767 1.00 0.00 N ATOM 229 CA GLU A 27 13.400 5.520 -1.246 1.00 0.00 C ATOM 230 C GLU A 27 13.321 6.855 -0.532 1.00 0.00 C ATOM 231 O GLU A 27 14.342 7.441 -0.186 1.00 0.00 O ATOM 232 CB GLU A 27 13.232 5.748 -2.743 1.00 0.00 C ATOM 233 CG GLU A 27 14.460 6.468 -3.297 1.00 0.00 C ATOM 234 CD GLU A 27 14.309 6.654 -4.803 1.00 0.00 C ATOM 235 OE1 GLU A 27 14.899 5.878 -5.537 1.00 0.00 O ATOM 236 OE2 GLU A 27 13.607 7.569 -5.201 1.00 0.00 O ATOM 0 H GLU A 27 11.632 4.418 -1.451 1.00 0.00 H new ATOM 0 HA GLU A 27 14.369 5.064 -1.044 1.00 0.00 H new ATOM 0 HB2 GLU A 27 13.098 4.794 -3.253 1.00 0.00 H new ATOM 0 HB3 GLU A 27 12.336 6.339 -2.932 1.00 0.00 H new ATOM 0 HG2 GLU A 27 14.576 7.437 -2.811 1.00 0.00 H new ATOM 0 HG3 GLU A 27 15.360 5.893 -3.080 1.00 0.00 H new ATOM 243 N ILE A 28 12.100 7.334 -0.326 1.00 0.00 N ATOM 244 CA ILE A 28 11.895 8.610 0.341 1.00 0.00 C ATOM 245 C ILE A 28 11.759 8.407 1.843 1.00 0.00 C ATOM 246 O ILE A 28 12.261 9.206 2.631 1.00 0.00 O ATOM 247 CB ILE A 28 10.648 9.308 -0.208 1.00 0.00 C ATOM 248 CG1 ILE A 28 9.422 8.413 -0.011 1.00 0.00 C ATOM 249 CG2 ILE A 28 10.834 9.589 -1.700 1.00 0.00 C ATOM 250 CD1 ILE A 28 8.526 9.018 1.068 1.00 0.00 C ATOM 0 H ILE A 28 11.243 6.860 -0.610 1.00 0.00 H new ATOM 0 HA ILE A 28 12.763 9.241 0.148 1.00 0.00 H new ATOM 0 HB ILE A 28 10.500 10.246 0.326 1.00 0.00 H new ATOM 0 HG12 ILE A 28 8.871 8.319 -0.947 1.00 0.00 H new ATOM 0 HG13 ILE A 28 9.733 7.409 0.278 1.00 0.00 H new ATOM 0 HG21 ILE A 28 9.946 10.086 -2.090 1.00 0.00 H new ATOM 0 HG22 ILE A 28 11.702 10.232 -1.844 1.00 0.00 H new ATOM 0 HG23 ILE A 28 10.987 8.649 -2.231 1.00 0.00 H new ATOM 0 HD11 ILE A 28 7.651 8.384 1.212 1.00 0.00 H new ATOM 0 HD12 ILE A 28 9.081 9.089 2.004 1.00 0.00 H new ATOM 0 HD13 ILE A 28 8.206 10.013 0.759 1.00 0.00 H new ATOM 262 N VAL A 29 11.088 7.332 2.236 1.00 0.00 N ATOM 263 CA VAL A 29 10.907 7.044 3.650 1.00 0.00 C ATOM 264 C VAL A 29 12.253 6.783 4.313 1.00 0.00 C ATOM 265 O VAL A 29 12.472 7.178 5.459 1.00 0.00 O ATOM 266 CB VAL A 29 10.003 5.826 3.829 1.00 0.00 C ATOM 267 CG1 VAL A 29 9.990 5.415 5.301 1.00 0.00 C ATOM 268 CG2 VAL A 29 8.582 6.174 3.383 1.00 0.00 C ATOM 0 H VAL A 29 10.665 6.653 1.603 1.00 0.00 H new ATOM 0 HA VAL A 29 10.440 7.909 4.121 1.00 0.00 H new ATOM 0 HB VAL A 29 10.380 5.001 3.224 1.00 0.00 H new ATOM 0 HG11 VAL A 29 9.345 4.546 5.430 1.00 0.00 H new ATOM 0 HG12 VAL A 29 11.003 5.166 5.618 1.00 0.00 H new ATOM 0 HG13 VAL A 29 9.613 6.240 5.906 1.00 0.00 H new ATOM 0 HG21 VAL A 29 7.937 5.304 3.511 1.00 0.00 H new ATOM 0 HG22 VAL A 29 8.203 6.999 3.987 1.00 0.00 H new ATOM 0 HG23 VAL A 29 8.592 6.467 2.333 1.00 0.00 H new ATOM 278 N GLU A 30 13.147 6.103 3.602 1.00 0.00 N ATOM 279 CA GLU A 30 14.458 5.792 4.166 1.00 0.00 C ATOM 280 C GLU A 30 15.397 6.979 4.032 1.00 0.00 C ATOM 281 O GLU A 30 16.520 6.956 4.534 1.00 0.00 O ATOM 282 CB GLU A 30 15.058 4.572 3.467 1.00 0.00 C ATOM 283 CG GLU A 30 14.149 3.364 3.698 1.00 0.00 C ATOM 284 CD GLU A 30 14.154 2.983 5.174 1.00 0.00 C ATOM 285 OE1 GLU A 30 13.234 2.300 5.593 1.00 0.00 O ATOM 286 OE2 GLU A 30 15.081 3.375 5.865 1.00 0.00 O ATOM 0 H GLU A 30 12.994 5.762 2.653 1.00 0.00 H new ATOM 0 HA GLU A 30 14.330 5.569 5.225 1.00 0.00 H new ATOM 0 HB2 GLU A 30 15.163 4.765 2.399 1.00 0.00 H new ATOM 0 HB3 GLU A 30 16.057 4.370 3.854 1.00 0.00 H new ATOM 0 HG2 GLU A 30 13.133 3.596 3.377 1.00 0.00 H new ATOM 0 HG3 GLU A 30 14.489 2.522 3.095 1.00 0.00 H new ATOM 293 N ASN A 31 14.932 8.014 3.346 1.00 0.00 N ATOM 294 CA ASN A 31 15.740 9.205 3.144 1.00 0.00 C ATOM 295 C ASN A 31 15.305 10.334 4.068 1.00 0.00 C ATOM 296 O ASN A 31 16.017 11.327 4.227 1.00 0.00 O ATOM 297 CB ASN A 31 15.623 9.652 1.693 1.00 0.00 C ATOM 298 CG ASN A 31 16.939 9.412 0.960 1.00 0.00 C ATOM 299 OD1 ASN A 31 17.999 9.813 1.443 1.00 0.00 O ATOM 300 ND2 ASN A 31 16.939 8.788 -0.185 1.00 0.00 N ATOM 0 H ASN A 31 14.005 8.052 2.923 1.00 0.00 H new ATOM 0 HA ASN A 31 16.777 8.962 3.377 1.00 0.00 H new ATOM 0 HB2 ASN A 31 14.819 9.105 1.200 1.00 0.00 H new ATOM 0 HB3 ASN A 31 15.362 10.710 1.651 1.00 0.00 H new ATOM 0 HD21 ASN A 31 17.817 8.632 -0.681 1.00 0.00 H new ATOM 0 HD22 ASN A 31 16.061 8.456 -0.585 1.00 0.00 H new ATOM 307 N GLU A 32 14.134 10.181 4.671 1.00 0.00 N ATOM 308 CA GLU A 32 13.617 11.199 5.573 1.00 0.00 C ATOM 309 C GLU A 32 14.055 10.937 6.999 1.00 0.00 C ATOM 310 O GLU A 32 15.213 11.159 7.353 1.00 0.00 O ATOM 311 CB GLU A 32 12.096 11.219 5.497 1.00 0.00 C ATOM 312 CG GLU A 32 11.643 11.848 4.180 1.00 0.00 C ATOM 313 CD GLU A 32 12.009 13.328 4.152 1.00 0.00 C ATOM 314 OE1 GLU A 32 12.094 13.879 3.067 1.00 0.00 O ATOM 315 OE2 GLU A 32 12.191 13.892 5.218 1.00 0.00 O ATOM 0 H GLU A 32 13.529 9.368 4.553 1.00 0.00 H new ATOM 0 HA GLU A 32 14.016 12.166 5.267 1.00 0.00 H new ATOM 0 HB2 GLU A 32 11.707 10.204 5.577 1.00 0.00 H new ATOM 0 HB3 GLU A 32 11.690 11.783 6.337 1.00 0.00 H new ATOM 0 HG2 GLU A 32 12.113 11.333 3.342 1.00 0.00 H new ATOM 0 HG3 GLU A 32 10.566 11.730 4.063 1.00 0.00 H new ATOM 322 N ASP A 33 13.124 10.466 7.818 1.00 0.00 N ATOM 323 CA ASP A 33 13.437 10.183 9.205 1.00 0.00 C ATOM 324 C ASP A 33 13.236 8.708 9.502 1.00 0.00 C ATOM 325 O ASP A 33 12.116 8.248 9.711 1.00 0.00 O ATOM 326 CB ASP A 33 12.548 11.018 10.129 1.00 0.00 C ATOM 327 CG ASP A 33 12.945 12.488 10.041 1.00 0.00 C ATOM 328 OD1 ASP A 33 14.002 12.764 9.501 1.00 0.00 O ATOM 329 OD2 ASP A 33 12.184 13.317 10.514 1.00 0.00 O ATOM 0 H ASP A 33 12.159 10.275 7.547 1.00 0.00 H new ATOM 0 HA ASP A 33 14.481 10.442 9.382 1.00 0.00 H new ATOM 0 HB2 ASP A 33 11.502 10.897 9.848 1.00 0.00 H new ATOM 0 HB3 ASP A 33 12.645 10.667 11.156 1.00 0.00 H new ATOM 334 N LYS A 34 14.336 7.974 9.518 1.00 0.00 N ATOM 335 CA LYS A 34 14.283 6.541 9.795 1.00 0.00 C ATOM 336 C LYS A 34 13.729 6.286 11.195 1.00 0.00 C ATOM 337 O LYS A 34 12.973 5.342 11.407 1.00 0.00 O ATOM 338 CB LYS A 34 15.679 5.932 9.683 1.00 0.00 C ATOM 339 CG LYS A 34 16.148 5.980 8.227 1.00 0.00 C ATOM 340 CD LYS A 34 17.545 5.366 8.122 1.00 0.00 C ATOM 341 CE LYS A 34 18.052 5.495 6.684 1.00 0.00 C ATOM 342 NZ LYS A 34 17.323 4.533 5.813 1.00 0.00 N ATOM 0 H LYS A 34 15.272 8.340 9.344 1.00 0.00 H new ATOM 0 HA LYS A 34 13.624 6.075 9.062 1.00 0.00 H new ATOM 0 HB2 LYS A 34 16.376 6.478 10.318 1.00 0.00 H new ATOM 0 HB3 LYS A 34 15.666 4.901 10.037 1.00 0.00 H new ATOM 0 HG2 LYS A 34 15.451 5.435 7.591 1.00 0.00 H new ATOM 0 HG3 LYS A 34 16.164 7.011 7.873 1.00 0.00 H new ATOM 0 HD2 LYS A 34 18.228 5.870 8.806 1.00 0.00 H new ATOM 0 HD3 LYS A 34 17.516 4.317 8.416 1.00 0.00 H new ATOM 0 HE2 LYS A 34 17.903 6.513 6.324 1.00 0.00 H new ATOM 0 HE3 LYS A 34 19.123 5.297 6.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 16.931 5.036 4.991 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 17.979 3.795 5.486 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 16.549 4.095 6.352 1.00 0.00 H new ATOM 356 N ARG A 35 14.121 7.139 12.138 1.00 0.00 N ATOM 357 CA ARG A 35 13.683 7.030 13.532 1.00 0.00 C ATOM 358 C ARG A 35 12.168 7.179 13.642 1.00 0.00 C ATOM 359 O ARG A 35 11.527 6.596 14.516 1.00 0.00 O ATOM 360 CB ARG A 35 14.343 8.140 14.333 1.00 0.00 C ATOM 361 CG ARG A 35 15.838 7.875 14.414 1.00 0.00 C ATOM 362 CD ARG A 35 16.500 9.061 15.095 1.00 0.00 C ATOM 363 NE ARG A 35 17.946 8.862 15.164 1.00 0.00 N ATOM 364 CZ ARG A 35 18.768 9.821 15.587 1.00 0.00 C ATOM 365 NH1 ARG A 35 18.295 10.972 15.985 1.00 0.00 N ATOM 366 NH2 ARG A 35 20.055 9.607 15.612 1.00 0.00 N ATOM 0 H ARG A 35 14.749 7.923 11.961 1.00 0.00 H new ATOM 0 HA ARG A 35 13.965 6.049 13.915 1.00 0.00 H new ATOM 0 HB2 ARG A 35 14.157 9.105 13.862 1.00 0.00 H new ATOM 0 HB3 ARG A 35 13.915 8.187 15.334 1.00 0.00 H new ATOM 0 HG2 ARG A 35 16.031 6.960 14.974 1.00 0.00 H new ATOM 0 HG3 ARG A 35 16.252 7.731 13.416 1.00 0.00 H new ATOM 0 HD2 ARG A 35 16.277 9.976 14.546 1.00 0.00 H new ATOM 0 HD3 ARG A 35 16.095 9.186 16.099 1.00 0.00 H new ATOM 0 HE ARG A 35 18.337 7.964 14.880 1.00 0.00 H new ATOM 0 HH11 ARG A 35 17.289 11.142 15.973 1.00 0.00 H new ATOM 0 HH12 ARG A 35 18.931 11.701 16.307 1.00 0.00 H new ATOM 0 HH21 ARG A 35 20.428 8.708 15.308 1.00 0.00 H new ATOM 0 HH22 ARG A 35 20.688 10.339 15.935 1.00 0.00 H new ATOM 380 N LYS A 36 11.621 7.980 12.747 1.00 0.00 N ATOM 381 CA LYS A 36 10.186 8.245 12.714 1.00 0.00 C ATOM 382 C LYS A 36 9.615 7.863 11.355 1.00 0.00 C ATOM 383 O LYS A 36 9.434 8.719 10.488 1.00 0.00 O ATOM 384 CB LYS A 36 9.918 9.727 12.967 1.00 0.00 C ATOM 385 CG LYS A 36 10.738 10.193 14.169 1.00 0.00 C ATOM 386 CD LYS A 36 10.508 11.688 14.397 1.00 0.00 C ATOM 387 CE LYS A 36 11.839 12.430 14.268 1.00 0.00 C ATOM 388 NZ LYS A 36 12.722 12.058 15.409 1.00 0.00 N ATOM 0 H LYS A 36 12.152 8.465 12.024 1.00 0.00 H new ATOM 0 HA LYS A 36 9.708 7.650 13.492 1.00 0.00 H new ATOM 0 HB2 LYS A 36 10.181 10.311 12.085 1.00 0.00 H new ATOM 0 HB3 LYS A 36 8.856 9.889 13.152 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.451 9.631 15.058 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.797 9.999 13.997 1.00 0.00 H new ATOM 0 HD2 LYS A 36 9.792 12.072 13.670 1.00 0.00 H new ATOM 0 HD3 LYS A 36 10.080 11.855 15.385 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.320 12.176 13.323 1.00 0.00 H new ATOM 0 HE3 LYS A 36 11.669 13.507 14.260 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 13.441 12.797 15.547 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 12.151 11.965 16.273 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 13.191 11.152 15.204 1.00 0.00 H new ATOM 402 N PRO A 37 9.346 6.602 11.148 1.00 0.00 N ATOM 403 CA PRO A 37 8.801 6.096 9.854 1.00 0.00 C ATOM 404 C PRO A 37 7.346 6.507 9.623 1.00 0.00 C ATOM 405 O PRO A 37 6.625 6.838 10.562 1.00 0.00 O ATOM 406 CB PRO A 37 8.951 4.586 9.979 1.00 0.00 C ATOM 407 CG PRO A 37 8.865 4.319 11.440 1.00 0.00 C ATOM 408 CD PRO A 37 9.525 5.507 12.121 1.00 0.00 C ATOM 0 HA PRO A 37 9.327 6.510 8.994 1.00 0.00 H new ATOM 0 HB2 PRO A 37 8.165 4.063 9.434 1.00 0.00 H new ATOM 0 HB3 PRO A 37 9.903 4.247 9.570 1.00 0.00 H new ATOM 0 HG2 PRO A 37 7.828 4.214 11.757 1.00 0.00 H new ATOM 0 HG3 PRO A 37 9.373 3.390 11.698 1.00 0.00 H new ATOM 0 HD2 PRO A 37 9.052 5.737 13.076 1.00 0.00 H new ATOM 0 HD3 PRO A 37 10.579 5.319 12.325 1.00 0.00 H new ATOM 416 N TYR A 38 6.934 6.495 8.357 1.00 0.00 N ATOM 417 CA TYR A 38 5.574 6.879 7.990 1.00 0.00 C ATOM 418 C TYR A 38 4.650 5.663 8.005 1.00 0.00 C ATOM 419 O TYR A 38 5.107 4.523 8.106 1.00 0.00 O ATOM 420 CB TYR A 38 5.573 7.496 6.590 1.00 0.00 C ATOM 421 CG TYR A 38 6.485 8.697 6.570 1.00 0.00 C ATOM 422 CD1 TYR A 38 5.965 9.987 6.736 1.00 0.00 C ATOM 423 CD2 TYR A 38 7.859 8.513 6.394 1.00 0.00 C ATOM 424 CE1 TYR A 38 6.828 11.093 6.724 1.00 0.00 C ATOM 425 CE2 TYR A 38 8.719 9.612 6.381 1.00 0.00 C ATOM 426 CZ TYR A 38 8.205 10.905 6.543 1.00 0.00 C ATOM 427 OH TYR A 38 9.056 11.992 6.533 1.00 0.00 O ATOM 0 H TYR A 38 7.522 6.224 7.569 1.00 0.00 H new ATOM 0 HA TYR A 38 5.212 7.607 8.716 1.00 0.00 H new ATOM 0 HB2 TYR A 38 5.905 6.761 5.857 1.00 0.00 H new ATOM 0 HB3 TYR A 38 4.561 7.790 6.311 1.00 0.00 H new ATOM 0 HD1 TYR A 38 4.903 10.130 6.873 1.00 0.00 H new ATOM 0 HD2 TYR A 38 8.257 7.517 6.268 1.00 0.00 H new ATOM 0 HE1 TYR A 38 6.431 12.089 6.854 1.00 0.00 H new ATOM 0 HE2 TYR A 38 9.781 9.466 6.246 1.00 0.00 H new ATOM 0 HH TYR A 38 9.711 11.901 7.256 1.00 0.00 H new ATOM 437 N SER A 39 3.349 5.919 7.895 1.00 0.00 N ATOM 438 CA SER A 39 2.358 4.849 7.885 1.00 0.00 C ATOM 439 C SER A 39 1.624 4.838 6.561 1.00 0.00 C ATOM 440 O SER A 39 1.278 5.898 6.044 1.00 0.00 O ATOM 441 CB SER A 39 1.362 5.039 9.021 1.00 0.00 C ATOM 442 OG SER A 39 0.934 6.392 9.053 1.00 0.00 O ATOM 0 H SER A 39 2.958 6.857 7.812 1.00 0.00 H new ATOM 0 HA SER A 39 2.872 3.897 8.021 1.00 0.00 H new ATOM 0 HB2 SER A 39 0.506 4.379 8.883 1.00 0.00 H new ATOM 0 HB3 SER A 39 1.822 4.769 9.972 1.00 0.00 H new ATOM 0 HG SER A 39 0.292 6.515 9.783 1.00 0.00 H new ATOM 448 N ASP A 40 1.403 3.633 6.021 1.00 0.00 N ATOM 449 CA ASP A 40 0.723 3.466 4.736 1.00 0.00 C ATOM 450 C ASP A 40 -0.065 4.710 4.364 1.00 0.00 C ATOM 451 O ASP A 40 0.049 5.222 3.256 1.00 0.00 O ATOM 452 CB ASP A 40 -0.215 2.264 4.791 1.00 0.00 C ATOM 453 CG ASP A 40 -1.198 2.409 5.949 1.00 0.00 C ATOM 454 OD1 ASP A 40 -0.895 3.147 6.873 1.00 0.00 O ATOM 455 OD2 ASP A 40 -2.241 1.778 5.895 1.00 0.00 O ATOM 0 H ASP A 40 1.688 2.757 6.459 1.00 0.00 H new ATOM 0 HA ASP A 40 1.485 3.301 3.974 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -0.760 2.177 3.851 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.364 1.348 4.910 1.00 0.00 H new ATOM 460 N GLN A 41 -0.845 5.212 5.305 1.00 0.00 N ATOM 461 CA GLN A 41 -1.628 6.397 5.070 1.00 0.00 C ATOM 462 C GLN A 41 -0.723 7.575 4.802 1.00 0.00 C ATOM 463 O GLN A 41 -0.693 8.115 3.702 1.00 0.00 O ATOM 464 CB GLN A 41 -2.447 6.662 6.314 1.00 0.00 C ATOM 465 CG GLN A 41 -3.132 8.014 6.221 1.00 0.00 C ATOM 466 CD GLN A 41 -2.179 9.159 6.541 1.00 0.00 C ATOM 467 OE1 GLN A 41 -1.650 9.234 7.648 1.00 0.00 O ATOM 468 NE2 GLN A 41 -1.943 10.070 5.636 1.00 0.00 N ATOM 0 H GLN A 41 -0.948 4.812 6.238 1.00 0.00 H new ATOM 0 HA GLN A 41 -2.274 6.255 4.203 1.00 0.00 H new ATOM 0 HB2 GLN A 41 -3.193 5.877 6.439 1.00 0.00 H new ATOM 0 HB3 GLN A 41 -1.803 6.633 7.193 1.00 0.00 H new ATOM 0 HG2 GLN A 41 -3.536 8.148 5.217 1.00 0.00 H new ATOM 0 HG3 GLN A 41 -3.976 8.041 6.910 1.00 0.00 H new ATOM 0 HE21 GLN A 41 -2.384 10.004 4.719 1.00 0.00 H new ATOM 0 HE22 GLN A 41 -1.318 10.848 5.846 1.00 0.00 H new ATOM 477 N GLU A 42 0.006 7.969 5.830 1.00 0.00 N ATOM 478 CA GLU A 42 0.910 9.103 5.723 1.00 0.00 C ATOM 479 C GLU A 42 1.720 9.045 4.433 1.00 0.00 C ATOM 480 O GLU A 42 1.809 10.032 3.702 1.00 0.00 O ATOM 481 CB GLU A 42 1.882 9.114 6.900 1.00 0.00 C ATOM 482 CG GLU A 42 1.150 9.395 8.213 1.00 0.00 C ATOM 483 CD GLU A 42 2.143 9.361 9.371 1.00 0.00 C ATOM 484 OE1 GLU A 42 3.302 9.071 9.122 1.00 0.00 O ATOM 485 OE2 GLU A 42 1.733 9.632 10.488 1.00 0.00 O ATOM 0 H GLU A 42 -0.009 7.523 6.747 1.00 0.00 H new ATOM 0 HA GLU A 42 0.301 10.007 5.725 1.00 0.00 H new ATOM 0 HB2 GLU A 42 2.393 8.153 6.963 1.00 0.00 H new ATOM 0 HB3 GLU A 42 2.648 9.872 6.737 1.00 0.00 H new ATOM 0 HG2 GLU A 42 0.662 10.369 8.168 1.00 0.00 H new ATOM 0 HG3 GLU A 42 0.367 8.653 8.370 1.00 0.00 H new ATOM 492 N ILE A 43 2.304 7.885 4.164 1.00 0.00 N ATOM 493 CA ILE A 43 3.117 7.709 2.963 1.00 0.00 C ATOM 494 C ILE A 43 2.266 7.983 1.752 1.00 0.00 C ATOM 495 O ILE A 43 2.712 8.582 0.783 1.00 0.00 O ATOM 496 CB ILE A 43 3.677 6.283 2.867 1.00 0.00 C ATOM 497 CG1 ILE A 43 3.460 5.561 4.189 1.00 0.00 C ATOM 498 CG2 ILE A 43 5.176 6.339 2.562 1.00 0.00 C ATOM 499 CD1 ILE A 43 4.367 4.333 4.283 1.00 0.00 C ATOM 0 H ILE A 43 2.232 7.056 4.755 1.00 0.00 H new ATOM 0 HA ILE A 43 3.956 8.403 3.013 1.00 0.00 H new ATOM 0 HB ILE A 43 3.163 5.748 2.069 1.00 0.00 H new ATOM 0 HG12 ILE A 43 3.667 6.238 5.018 1.00 0.00 H new ATOM 0 HG13 ILE A 43 2.417 5.258 4.278 1.00 0.00 H new ATOM 0 HG21 ILE A 43 5.572 5.326 2.494 1.00 0.00 H new ATOM 0 HG22 ILE A 43 5.336 6.855 1.615 1.00 0.00 H new ATOM 0 HG23 ILE A 43 5.690 6.876 3.359 1.00 0.00 H new ATOM 0 HD11 ILE A 43 4.199 3.829 5.235 1.00 0.00 H new ATOM 0 HD12 ILE A 43 4.140 3.650 3.465 1.00 0.00 H new ATOM 0 HD13 ILE A 43 5.409 4.645 4.217 1.00 0.00 H new ATOM 511 N ALA A 44 1.030 7.543 1.823 1.00 0.00 N ATOM 512 CA ALA A 44 0.103 7.753 0.714 1.00 0.00 C ATOM 513 C ALA A 44 -0.167 9.241 0.521 1.00 0.00 C ATOM 514 O ALA A 44 -0.385 9.701 -0.601 1.00 0.00 O ATOM 515 CB ALA A 44 -1.217 7.015 0.957 1.00 0.00 C ATOM 0 H ALA A 44 0.639 7.043 2.622 1.00 0.00 H new ATOM 0 HA ALA A 44 0.564 7.353 -0.189 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -1.890 7.187 0.117 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -1.024 5.947 1.054 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -1.678 7.385 1.873 1.00 0.00 H new ATOM 521 N ASN A 45 -0.173 9.985 1.622 1.00 0.00 N ATOM 522 CA ASN A 45 -0.440 11.421 1.562 1.00 0.00 C ATOM 523 C ASN A 45 0.713 12.186 0.927 1.00 0.00 C ATOM 524 O ASN A 45 0.515 12.981 0.013 1.00 0.00 O ATOM 525 CB ASN A 45 -0.688 11.960 2.968 1.00 0.00 C ATOM 526 CG ASN A 45 -0.945 13.462 2.914 1.00 0.00 C ATOM 527 OD1 ASN A 45 -1.635 13.941 2.013 1.00 0.00 O ATOM 528 ND2 ASN A 45 -0.429 14.239 3.827 1.00 0.00 N ATOM 0 H ASN A 45 0.002 9.623 2.560 1.00 0.00 H new ATOM 0 HA ASN A 45 -1.325 11.565 0.942 1.00 0.00 H new ATOM 0 HB2 ASN A 45 -1.543 11.453 3.415 1.00 0.00 H new ATOM 0 HB3 ASN A 45 0.174 11.753 3.603 1.00 0.00 H new ATOM 0 HD21 ASN A 45 -0.597 15.245 3.795 1.00 0.00 H new ATOM 0 HD22 ASN A 45 0.142 13.841 4.572 1.00 0.00 H new ATOM 535 N ILE A 46 1.915 11.942 1.417 1.00 0.00 N ATOM 536 CA ILE A 46 3.096 12.618 0.890 1.00 0.00 C ATOM 537 C ILE A 46 3.323 12.224 -0.564 1.00 0.00 C ATOM 538 O ILE A 46 3.725 13.045 -1.388 1.00 0.00 O ATOM 539 CB ILE A 46 4.316 12.260 1.730 1.00 0.00 C ATOM 540 CG1 ILE A 46 4.022 12.557 3.200 1.00 0.00 C ATOM 541 CG2 ILE A 46 5.508 13.102 1.283 1.00 0.00 C ATOM 542 CD1 ILE A 46 4.462 11.368 4.042 1.00 0.00 C ATOM 0 H ILE A 46 2.103 11.285 2.175 1.00 0.00 H new ATOM 0 HA ILE A 46 2.938 13.695 0.937 1.00 0.00 H new ATOM 0 HB ILE A 46 4.545 11.202 1.603 1.00 0.00 H new ATOM 0 HG12 ILE A 46 4.549 13.457 3.515 1.00 0.00 H new ATOM 0 HG13 ILE A 46 2.958 12.745 3.341 1.00 0.00 H new ATOM 0 HG21 ILE A 46 6.380 12.846 1.884 1.00 0.00 H new ATOM 0 HG22 ILE A 46 5.720 12.904 0.232 1.00 0.00 H new ATOM 0 HG23 ILE A 46 5.276 14.159 1.413 1.00 0.00 H new ATOM 0 HD11 ILE A 46 4.256 11.570 5.093 1.00 0.00 H new ATOM 0 HD12 ILE A 46 3.915 10.479 3.730 1.00 0.00 H new ATOM 0 HD13 ILE A 46 5.531 11.202 3.907 1.00 0.00 H new ATOM 554 N LEU A 47 3.063 10.961 -0.865 1.00 0.00 N ATOM 555 CA LEU A 47 3.234 10.445 -2.212 1.00 0.00 C ATOM 556 C LEU A 47 2.326 11.174 -3.189 1.00 0.00 C ATOM 557 O LEU A 47 2.614 11.242 -4.383 1.00 0.00 O ATOM 558 CB LEU A 47 2.938 8.948 -2.236 1.00 0.00 C ATOM 559 CG LEU A 47 4.240 8.146 -2.078 1.00 0.00 C ATOM 560 CD1 LEU A 47 5.140 8.762 -1.000 1.00 0.00 C ATOM 561 CD2 LEU A 47 3.903 6.709 -1.688 1.00 0.00 C ATOM 0 H LEU A 47 2.731 10.272 -0.190 1.00 0.00 H new ATOM 0 HA LEU A 47 4.267 10.611 -2.518 1.00 0.00 H new ATOM 0 HB2 LEU A 47 2.246 8.694 -1.433 1.00 0.00 H new ATOM 0 HB3 LEU A 47 2.450 8.682 -3.173 1.00 0.00 H new ATOM 0 HG LEU A 47 4.774 8.166 -3.028 1.00 0.00 H new ATOM 0 HD11 LEU A 47 6.054 8.175 -0.910 1.00 0.00 H new ATOM 0 HD12 LEU A 47 5.393 9.785 -1.278 1.00 0.00 H new ATOM 0 HD13 LEU A 47 4.614 8.765 -0.045 1.00 0.00 H new ATOM 0 HD21 LEU A 47 4.824 6.137 -1.575 1.00 0.00 H new ATOM 0 HD22 LEU A 47 3.356 6.707 -0.745 1.00 0.00 H new ATOM 0 HD23 LEU A 47 3.288 6.256 -2.465 1.00 0.00 H new ATOM 573 N LYS A 48 1.234 11.719 -2.679 1.00 0.00 N ATOM 574 CA LYS A 48 0.297 12.447 -3.527 1.00 0.00 C ATOM 575 C LYS A 48 0.770 13.885 -3.734 1.00 0.00 C ATOM 576 O LYS A 48 0.201 14.625 -4.538 1.00 0.00 O ATOM 577 CB LYS A 48 -1.092 12.431 -2.879 1.00 0.00 C ATOM 578 CG LYS A 48 -1.395 13.794 -2.251 1.00 0.00 C ATOM 579 CD LYS A 48 -2.657 13.684 -1.402 1.00 0.00 C ATOM 580 CE LYS A 48 -2.965 15.044 -0.773 1.00 0.00 C ATOM 581 NZ LYS A 48 -4.174 14.934 0.094 1.00 0.00 N ATOM 0 H LYS A 48 0.974 11.674 -1.694 1.00 0.00 H new ATOM 0 HA LYS A 48 0.246 11.963 -4.502 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -1.848 12.190 -3.627 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -1.138 11.653 -2.117 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.556 14.120 -1.636 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.530 14.545 -3.030 1.00 0.00 H new ATOM 0 HD2 LYS A 48 -3.495 13.357 -2.017 1.00 0.00 H new ATOM 0 HD3 LYS A 48 -2.521 12.933 -0.624 1.00 0.00 H new ATOM 0 HE2 LYS A 48 -2.113 15.385 -0.184 1.00 0.00 H new ATOM 0 HE3 LYS A 48 -3.131 15.787 -1.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 -4.381 15.860 0.520 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 -4.986 14.628 -0.479 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 -3.999 14.238 0.847 1.00 0.00 H new ATOM 595 N GLU A 49 1.803 14.283 -2.992 1.00 0.00 N ATOM 596 CA GLU A 49 2.323 15.640 -3.099 1.00 0.00 C ATOM 597 C GLU A 49 3.454 15.716 -4.119 1.00 0.00 C ATOM 598 O GLU A 49 3.879 16.805 -4.506 1.00 0.00 O ATOM 599 CB GLU A 49 2.834 16.102 -1.733 1.00 0.00 C ATOM 600 CG GLU A 49 1.664 16.155 -0.749 1.00 0.00 C ATOM 601 CD GLU A 49 2.160 16.553 0.635 1.00 0.00 C ATOM 602 OE1 GLU A 49 3.330 16.878 0.754 1.00 0.00 O ATOM 603 OE2 GLU A 49 1.363 16.521 1.558 1.00 0.00 O ATOM 0 H GLU A 49 2.289 13.691 -2.319 1.00 0.00 H new ATOM 0 HA GLU A 49 1.515 16.291 -3.433 1.00 0.00 H new ATOM 0 HB2 GLU A 49 3.601 15.418 -1.368 1.00 0.00 H new ATOM 0 HB3 GLU A 49 3.298 17.085 -1.818 1.00 0.00 H new ATOM 0 HG2 GLU A 49 0.919 16.871 -1.096 1.00 0.00 H new ATOM 0 HG3 GLU A 49 1.174 15.182 -0.702 1.00 0.00 H new ATOM 610 N LYS A 50 3.961 14.558 -4.529 1.00 0.00 N ATOM 611 CA LYS A 50 5.067 14.522 -5.482 1.00 0.00 C ATOM 612 C LYS A 50 4.554 14.273 -6.885 1.00 0.00 C ATOM 613 O LYS A 50 4.734 15.097 -7.782 1.00 0.00 O ATOM 614 CB LYS A 50 6.047 13.410 -5.103 1.00 0.00 C ATOM 615 CG LYS A 50 5.923 13.132 -3.610 1.00 0.00 C ATOM 616 CD LYS A 50 7.267 12.711 -3.029 1.00 0.00 C ATOM 617 CE LYS A 50 7.107 12.518 -1.526 1.00 0.00 C ATOM 618 NZ LYS A 50 8.420 12.138 -0.932 1.00 0.00 N ATOM 0 H LYS A 50 3.630 13.643 -4.222 1.00 0.00 H new ATOM 0 HA LYS A 50 5.574 15.486 -5.453 1.00 0.00 H new ATOM 0 HB2 LYS A 50 5.832 12.507 -5.674 1.00 0.00 H new ATOM 0 HB3 LYS A 50 7.067 13.706 -5.348 1.00 0.00 H new ATOM 0 HG2 LYS A 50 5.563 14.024 -3.097 1.00 0.00 H new ATOM 0 HG3 LYS A 50 5.186 12.347 -3.441 1.00 0.00 H new ATOM 0 HD2 LYS A 50 7.608 11.787 -3.495 1.00 0.00 H new ATOM 0 HD3 LYS A 50 8.023 13.469 -3.235 1.00 0.00 H new ATOM 0 HE2 LYS A 50 6.740 13.436 -1.068 1.00 0.00 H new ATOM 0 HE3 LYS A 50 6.367 11.744 -1.325 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 8.458 12.456 0.058 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 8.531 11.105 -0.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 9.188 12.588 -1.470 1.00 0.00 H new ATOM 632 N GLY A 51 3.916 13.127 -7.071 1.00 0.00 N ATOM 633 CA GLY A 51 3.384 12.788 -8.385 1.00 0.00 C ATOM 634 C GLY A 51 3.011 11.315 -8.481 1.00 0.00 C ATOM 635 O GLY A 51 3.115 10.711 -9.549 1.00 0.00 O ATOM 0 H GLY A 51 3.755 12.428 -6.346 1.00 0.00 H new ATOM 0 HA2 GLY A 51 2.505 13.400 -8.590 1.00 0.00 H new ATOM 0 HA3 GLY A 51 4.124 13.026 -9.149 1.00 0.00 H new ATOM 639 N PHE A 52 2.569 10.741 -7.368 1.00 0.00 N ATOM 640 CA PHE A 52 2.179 9.337 -7.361 1.00 0.00 C ATOM 641 C PHE A 52 0.675 9.205 -7.152 1.00 0.00 C ATOM 642 O PHE A 52 0.084 8.180 -7.490 1.00 0.00 O ATOM 643 CB PHE A 52 2.912 8.595 -6.248 1.00 0.00 C ATOM 644 CG PHE A 52 4.400 8.757 -6.429 1.00 0.00 C ATOM 645 CD1 PHE A 52 5.047 8.138 -7.508 1.00 0.00 C ATOM 646 CD2 PHE A 52 5.136 9.527 -5.520 1.00 0.00 C ATOM 647 CE1 PHE A 52 6.425 8.293 -7.678 1.00 0.00 C ATOM 648 CE2 PHE A 52 6.517 9.677 -5.693 1.00 0.00 C ATOM 649 CZ PHE A 52 7.160 9.063 -6.771 1.00 0.00 C ATOM 0 H PHE A 52 2.473 11.218 -6.471 1.00 0.00 H new ATOM 0 HA PHE A 52 2.445 8.901 -8.324 1.00 0.00 H new ATOM 0 HB2 PHE A 52 2.609 8.985 -5.276 1.00 0.00 H new ATOM 0 HB3 PHE A 52 2.646 7.538 -6.265 1.00 0.00 H new ATOM 0 HD1 PHE A 52 4.480 7.542 -8.208 1.00 0.00 H new ATOM 0 HD2 PHE A 52 4.640 10.004 -4.688 1.00 0.00 H new ATOM 0 HE1 PHE A 52 6.923 7.818 -8.510 1.00 0.00 H new ATOM 0 HE2 PHE A 52 7.087 10.269 -4.992 1.00 0.00 H new ATOM 0 HZ PHE A 52 8.225 9.183 -6.904 1.00 0.00 H new ATOM 659 N LYS A 53 0.070 10.255 -6.595 1.00 0.00 N ATOM 660 CA LYS A 53 -1.367 10.269 -6.336 1.00 0.00 C ATOM 661 C LYS A 53 -1.884 8.856 -6.079 1.00 0.00 C ATOM 662 O LYS A 53 -2.943 8.467 -6.572 1.00 0.00 O ATOM 663 CB LYS A 53 -2.108 10.886 -7.520 1.00 0.00 C ATOM 664 CG LYS A 53 -1.382 10.523 -8.816 1.00 0.00 C ATOM 665 CD LYS A 53 -2.226 10.963 -10.011 1.00 0.00 C ATOM 666 CE LYS A 53 -3.250 9.873 -10.328 1.00 0.00 C ATOM 667 NZ LYS A 53 -4.464 10.494 -10.929 1.00 0.00 N ATOM 0 H LYS A 53 0.555 11.107 -6.315 1.00 0.00 H new ATOM 0 HA LYS A 53 -1.549 10.872 -5.446 1.00 0.00 H new ATOM 0 HB2 LYS A 53 -3.135 10.522 -7.551 1.00 0.00 H new ATOM 0 HB3 LYS A 53 -2.157 11.969 -7.408 1.00 0.00 H new ATOM 0 HG2 LYS A 53 -0.406 11.008 -8.847 1.00 0.00 H new ATOM 0 HG3 LYS A 53 -1.205 9.448 -8.858 1.00 0.00 H new ATOM 0 HD2 LYS A 53 -2.733 11.902 -9.788 1.00 0.00 H new ATOM 0 HD3 LYS A 53 -1.588 11.143 -10.876 1.00 0.00 H new ATOM 0 HE2 LYS A 53 -2.821 9.145 -11.017 1.00 0.00 H new ATOM 0 HE3 LYS A 53 -3.516 9.333 -9.419 1.00 0.00 H new ATOM 0 HZ1 LYS A 53 -5.162 9.754 -11.145 1.00 0.00 H new ATOM 0 HZ2 LYS A 53 -4.876 11.172 -10.257 1.00 0.00 H new ATOM 0 HZ3 LYS A 53 -4.203 10.990 -11.805 1.00 0.00 H new ATOM 681 N VAL A 54 -1.123 8.089 -5.309 1.00 0.00 N ATOM 682 CA VAL A 54 -1.508 6.718 -5.000 1.00 0.00 C ATOM 683 C VAL A 54 -2.381 6.670 -3.748 1.00 0.00 C ATOM 684 O VAL A 54 -2.304 7.548 -2.888 1.00 0.00 O ATOM 685 CB VAL A 54 -0.258 5.855 -4.801 1.00 0.00 C ATOM 686 CG1 VAL A 54 0.663 6.506 -3.767 1.00 0.00 C ATOM 687 CG2 VAL A 54 -0.676 4.462 -4.321 1.00 0.00 C ATOM 0 H VAL A 54 -0.243 8.389 -4.890 1.00 0.00 H new ATOM 0 HA VAL A 54 -2.085 6.325 -5.837 1.00 0.00 H new ATOM 0 HB VAL A 54 0.278 5.768 -5.746 1.00 0.00 H new ATOM 0 HG11 VAL A 54 1.550 5.888 -3.630 1.00 0.00 H new ATOM 0 HG12 VAL A 54 0.960 7.495 -4.116 1.00 0.00 H new ATOM 0 HG13 VAL A 54 0.136 6.600 -2.818 1.00 0.00 H new ATOM 0 HG21 VAL A 54 0.211 3.845 -4.178 1.00 0.00 H new ATOM 0 HG22 VAL A 54 -1.213 4.549 -3.377 1.00 0.00 H new ATOM 0 HG23 VAL A 54 -1.324 4.000 -5.066 1.00 0.00 H new ATOM 697 N ALA A 55 -3.214 5.635 -3.659 1.00 0.00 N ATOM 698 CA ALA A 55 -4.107 5.469 -2.517 1.00 0.00 C ATOM 699 C ALA A 55 -3.446 4.623 -1.432 1.00 0.00 C ATOM 700 O ALA A 55 -2.536 3.833 -1.701 1.00 0.00 O ATOM 701 CB ALA A 55 -5.414 4.804 -2.965 1.00 0.00 C ATOM 0 H ALA A 55 -3.288 4.901 -4.363 1.00 0.00 H new ATOM 0 HA ALA A 55 -4.324 6.455 -2.106 1.00 0.00 H new ATOM 0 HB1 ALA A 55 -6.074 4.684 -2.106 1.00 0.00 H new ATOM 0 HB2 ALA A 55 -5.902 5.428 -3.713 1.00 0.00 H new ATOM 0 HB3 ALA A 55 -5.196 3.826 -3.394 1.00 0.00 H new ATOM 707 N ARG A 56 -3.910 4.798 -0.200 1.00 0.00 N ATOM 708 CA ARG A 56 -3.359 4.054 0.922 1.00 0.00 C ATOM 709 C ARG A 56 -3.568 2.556 0.732 1.00 0.00 C ATOM 710 O ARG A 56 -2.835 1.741 1.285 1.00 0.00 O ATOM 711 CB ARG A 56 -4.033 4.496 2.223 1.00 0.00 C ATOM 712 CG ARG A 56 -3.541 3.621 3.378 1.00 0.00 C ATOM 713 CD ARG A 56 -4.619 2.598 3.732 1.00 0.00 C ATOM 714 NE ARG A 56 -5.833 3.280 4.162 1.00 0.00 N ATOM 715 CZ ARG A 56 -6.010 3.636 5.429 1.00 0.00 C ATOM 716 NH1 ARG A 56 -5.104 3.347 6.323 1.00 0.00 N ATOM 717 NH2 ARG A 56 -7.093 4.271 5.780 1.00 0.00 N ATOM 0 H ARG A 56 -4.661 5.444 0.044 1.00 0.00 H new ATOM 0 HA ARG A 56 -2.289 4.258 0.973 1.00 0.00 H new ATOM 0 HB2 ARG A 56 -3.807 5.543 2.424 1.00 0.00 H new ATOM 0 HB3 ARG A 56 -5.116 4.417 2.129 1.00 0.00 H new ATOM 0 HG2 ARG A 56 -2.619 3.112 3.097 1.00 0.00 H new ATOM 0 HG3 ARG A 56 -3.312 4.240 4.246 1.00 0.00 H new ATOM 0 HD2 ARG A 56 -4.832 1.969 2.868 1.00 0.00 H new ATOM 0 HD3 ARG A 56 -4.262 1.941 4.524 1.00 0.00 H new ATOM 0 HE ARG A 56 -6.560 3.488 3.477 1.00 0.00 H new ATOM 0 HH11 ARG A 56 -4.258 2.847 6.049 1.00 0.00 H new ATOM 0 HH12 ARG A 56 -5.242 3.621 7.296 1.00 0.00 H new ATOM 0 HH21 ARG A 56 -7.803 4.494 5.082 1.00 0.00 H new ATOM 0 HH22 ARG A 56 -7.231 4.545 6.753 1.00 0.00 H new ATOM 731 N ARG A 57 -4.580 2.202 -0.043 1.00 0.00 N ATOM 732 CA ARG A 57 -4.885 0.804 -0.289 1.00 0.00 C ATOM 733 C ARG A 57 -3.785 0.136 -1.104 1.00 0.00 C ATOM 734 O ARG A 57 -3.480 -1.040 -0.899 1.00 0.00 O ATOM 735 CB ARG A 57 -6.221 0.688 -1.026 1.00 0.00 C ATOM 736 CG ARG A 57 -7.360 0.604 -0.008 1.00 0.00 C ATOM 737 CD ARG A 57 -7.442 1.913 0.781 1.00 0.00 C ATOM 738 NE ARG A 57 -7.667 3.036 -0.122 1.00 0.00 N ATOM 739 CZ ARG A 57 -8.891 3.367 -0.516 1.00 0.00 C ATOM 740 NH1 ARG A 57 -9.916 2.663 -0.123 1.00 0.00 N ATOM 741 NH2 ARG A 57 -9.068 4.394 -1.302 1.00 0.00 N ATOM 0 H ARG A 57 -5.202 2.862 -0.511 1.00 0.00 H new ATOM 0 HA ARG A 57 -4.952 0.295 0.672 1.00 0.00 H new ATOM 0 HB2 ARG A 57 -6.365 1.550 -1.678 1.00 0.00 H new ATOM 0 HB3 ARG A 57 -6.222 -0.197 -1.662 1.00 0.00 H new ATOM 0 HG2 ARG A 57 -8.304 0.416 -0.519 1.00 0.00 H new ATOM 0 HG3 ARG A 57 -7.193 -0.232 0.671 1.00 0.00 H new ATOM 0 HD2 ARG A 57 -8.251 1.856 1.510 1.00 0.00 H new ATOM 0 HD3 ARG A 57 -6.519 2.067 1.340 1.00 0.00 H new ATOM 0 HE ARG A 57 -6.870 3.577 -0.457 1.00 0.00 H new ATOM 0 HH11 ARG A 57 -9.778 1.858 0.487 1.00 0.00 H new ATOM 0 HH12 ARG A 57 -10.856 2.918 -0.426 1.00 0.00 H new ATOM 0 HH21 ARG A 57 -8.266 4.942 -1.613 1.00 0.00 H new ATOM 0 HH22 ARG A 57 -10.008 4.648 -1.605 1.00 0.00 H new ATOM 755 N THR A 58 -3.206 0.881 -2.043 1.00 0.00 N ATOM 756 CA THR A 58 -2.171 0.347 -2.882 1.00 0.00 C ATOM 757 C THR A 58 -0.834 0.417 -2.182 1.00 0.00 C ATOM 758 O THR A 58 -0.032 -0.514 -2.241 1.00 0.00 O ATOM 759 CB THR A 58 -2.103 1.157 -4.163 1.00 0.00 C ATOM 760 OG1 THR A 58 -3.420 1.494 -4.574 1.00 0.00 O ATOM 761 CG2 THR A 58 -1.426 0.330 -5.246 1.00 0.00 C ATOM 0 H THR A 58 -3.446 1.854 -2.231 1.00 0.00 H new ATOM 0 HA THR A 58 -2.399 -0.695 -3.105 1.00 0.00 H new ATOM 0 HB THR A 58 -1.531 2.069 -3.993 1.00 0.00 H new ATOM 0 HG1 THR A 58 -3.380 2.019 -5.401 1.00 0.00 H new ATOM 0 HG21 THR A 58 -1.376 0.909 -6.168 1.00 0.00 H new ATOM 0 HG22 THR A 58 -0.417 0.068 -4.927 1.00 0.00 H new ATOM 0 HG23 THR A 58 -1.999 -0.580 -5.420 1.00 0.00 H new ATOM 769 N VAL A 59 -0.594 1.552 -1.544 1.00 0.00 N ATOM 770 CA VAL A 59 0.659 1.764 -0.859 1.00 0.00 C ATOM 771 C VAL A 59 0.813 0.791 0.306 1.00 0.00 C ATOM 772 O VAL A 59 1.924 0.376 0.636 1.00 0.00 O ATOM 773 CB VAL A 59 0.744 3.209 -0.365 1.00 0.00 C ATOM 774 CG1 VAL A 59 0.177 3.318 1.048 1.00 0.00 C ATOM 775 CG2 VAL A 59 2.205 3.668 -0.354 1.00 0.00 C ATOM 0 H VAL A 59 -1.249 2.332 -1.490 1.00 0.00 H new ATOM 0 HA VAL A 59 1.473 1.581 -1.560 1.00 0.00 H new ATOM 0 HB VAL A 59 0.163 3.841 -1.037 1.00 0.00 H new ATOM 0 HG11 VAL A 59 0.243 4.351 1.388 1.00 0.00 H new ATOM 0 HG12 VAL A 59 -0.866 3.003 1.047 1.00 0.00 H new ATOM 0 HG13 VAL A 59 0.749 2.678 1.720 1.00 0.00 H new ATOM 0 HG21 VAL A 59 2.260 4.698 -0.001 1.00 0.00 H new ATOM 0 HG22 VAL A 59 2.783 3.026 0.310 1.00 0.00 H new ATOM 0 HG23 VAL A 59 2.613 3.608 -1.363 1.00 0.00 H new ATOM 785 N ALA A 60 -0.309 0.438 0.926 1.00 0.00 N ATOM 786 CA ALA A 60 -0.298 -0.476 2.057 1.00 0.00 C ATOM 787 C ALA A 60 0.113 -1.876 1.619 1.00 0.00 C ATOM 788 O ALA A 60 0.844 -2.577 2.321 1.00 0.00 O ATOM 789 CB ALA A 60 -1.687 -0.527 2.694 1.00 0.00 C ATOM 0 H ALA A 60 -1.236 0.772 0.662 1.00 0.00 H new ATOM 0 HA ALA A 60 0.427 -0.113 2.785 1.00 0.00 H new ATOM 0 HB1 ALA A 60 -1.674 -1.213 3.541 1.00 0.00 H new ATOM 0 HB2 ALA A 60 -1.966 0.469 3.038 1.00 0.00 H new ATOM 0 HB3 ALA A 60 -2.412 -0.873 1.958 1.00 0.00 H new ATOM 795 N LYS A 61 -0.371 -2.273 0.455 1.00 0.00 N ATOM 796 CA LYS A 61 -0.062 -3.577 -0.090 1.00 0.00 C ATOM 797 C LYS A 61 1.384 -3.641 -0.567 1.00 0.00 C ATOM 798 O LYS A 61 2.049 -4.670 -0.443 1.00 0.00 O ATOM 799 CB LYS A 61 -1.031 -3.877 -1.232 1.00 0.00 C ATOM 800 CG LYS A 61 -2.409 -4.202 -0.647 1.00 0.00 C ATOM 801 CD LYS A 61 -3.388 -4.520 -1.778 1.00 0.00 C ATOM 802 CE LYS A 61 -4.789 -4.736 -1.200 1.00 0.00 C ATOM 803 NZ LYS A 61 -4.823 -6.013 -0.429 1.00 0.00 N ATOM 0 H LYS A 61 -0.983 -1.705 -0.131 1.00 0.00 H new ATOM 0 HA LYS A 61 -0.177 -4.331 0.688 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -1.099 -3.020 -1.902 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -0.666 -4.716 -1.824 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -2.335 -5.051 0.032 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -2.775 -3.358 -0.063 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -3.403 -3.703 -2.499 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -3.063 -5.412 -2.313 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -5.058 -3.902 -0.552 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -5.524 -4.766 -2.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -5.808 -6.252 -0.197 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -4.408 -6.775 -1.002 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -4.277 -5.903 0.449 1.00 0.00 H new ATOM 817 N TYR A 62 1.852 -2.537 -1.135 1.00 0.00 N ATOM 818 CA TYR A 62 3.215 -2.468 -1.660 1.00 0.00 C ATOM 819 C TYR A 62 4.264 -2.511 -0.556 1.00 0.00 C ATOM 820 O TYR A 62 5.203 -3.302 -0.617 1.00 0.00 O ATOM 821 CB TYR A 62 3.382 -1.190 -2.482 1.00 0.00 C ATOM 822 CG TYR A 62 2.946 -1.448 -3.905 1.00 0.00 C ATOM 823 CD1 TYR A 62 1.932 -2.376 -4.187 1.00 0.00 C ATOM 824 CD2 TYR A 62 3.581 -0.769 -4.948 1.00 0.00 C ATOM 825 CE1 TYR A 62 1.564 -2.622 -5.515 1.00 0.00 C ATOM 826 CE2 TYR A 62 3.206 -1.009 -6.275 1.00 0.00 C ATOM 827 CZ TYR A 62 2.201 -1.939 -6.559 1.00 0.00 C ATOM 828 OH TYR A 62 1.837 -2.184 -7.868 1.00 0.00 O ATOM 0 H TYR A 62 1.312 -1.678 -1.245 1.00 0.00 H new ATOM 0 HA TYR A 62 3.370 -3.345 -2.289 1.00 0.00 H new ATOM 0 HB2 TYR A 62 2.788 -0.385 -2.048 1.00 0.00 H new ATOM 0 HB3 TYR A 62 4.422 -0.865 -2.462 1.00 0.00 H new ATOM 0 HD1 TYR A 62 1.437 -2.899 -3.382 1.00 0.00 H new ATOM 0 HD2 TYR A 62 4.363 -0.057 -4.730 1.00 0.00 H new ATOM 0 HE1 TYR A 62 0.788 -3.340 -5.735 1.00 0.00 H new ATOM 0 HE2 TYR A 62 3.692 -0.476 -7.079 1.00 0.00 H new ATOM 0 HH TYR A 62 2.376 -1.626 -8.467 1.00 0.00 H new ATOM 838 N ARG A 63 4.104 -1.665 0.449 1.00 0.00 N ATOM 839 CA ARG A 63 5.060 -1.628 1.548 1.00 0.00 C ATOM 840 C ARG A 63 5.329 -3.034 2.062 1.00 0.00 C ATOM 841 O ARG A 63 6.331 -3.283 2.726 1.00 0.00 O ATOM 842 CB ARG A 63 4.519 -0.756 2.684 1.00 0.00 C ATOM 843 CG ARG A 63 3.150 -1.282 3.107 1.00 0.00 C ATOM 844 CD ARG A 63 2.788 -0.744 4.492 1.00 0.00 C ATOM 845 NE ARG A 63 3.076 -1.748 5.505 1.00 0.00 N ATOM 846 CZ ARG A 63 2.439 -2.916 5.512 1.00 0.00 C ATOM 847 NH1 ARG A 63 1.548 -3.181 4.598 1.00 0.00 N ATOM 848 NH2 ARG A 63 2.704 -3.800 6.433 1.00 0.00 N ATOM 0 H ARG A 63 3.333 -1.002 0.528 1.00 0.00 H new ATOM 0 HA ARG A 63 5.994 -1.201 1.183 1.00 0.00 H new ATOM 0 HB2 ARG A 63 5.206 -0.772 3.530 1.00 0.00 H new ATOM 0 HB3 ARG A 63 4.439 0.281 2.357 1.00 0.00 H new ATOM 0 HG2 ARG A 63 2.395 -0.979 2.381 1.00 0.00 H new ATOM 0 HG3 ARG A 63 3.159 -2.372 3.122 1.00 0.00 H new ATOM 0 HD2 ARG A 63 3.353 0.165 4.698 1.00 0.00 H new ATOM 0 HD3 ARG A 63 1.732 -0.476 4.523 1.00 0.00 H new ATOM 0 HE ARG A 63 3.777 -1.553 6.220 1.00 0.00 H new ATOM 0 HH11 ARG A 63 1.338 -2.492 3.876 1.00 0.00 H new ATOM 0 HH12 ARG A 63 1.061 -4.077 4.605 1.00 0.00 H new ATOM 0 HH21 ARG A 63 3.401 -3.597 7.150 1.00 0.00 H new ATOM 0 HH22 ARG A 63 2.215 -4.695 6.437 1.00 0.00 H new ATOM 862 N GLU A 64 4.426 -3.952 1.753 1.00 0.00 N ATOM 863 CA GLU A 64 4.585 -5.331 2.189 1.00 0.00 C ATOM 864 C GLU A 64 5.086 -6.208 1.048 1.00 0.00 C ATOM 865 O GLU A 64 5.657 -7.273 1.279 1.00 0.00 O ATOM 866 CB GLU A 64 3.260 -5.879 2.711 1.00 0.00 C ATOM 867 CG GLU A 64 3.495 -6.537 4.070 1.00 0.00 C ATOM 868 CD GLU A 64 4.538 -7.639 3.942 1.00 0.00 C ATOM 869 OE1 GLU A 64 5.394 -7.721 4.807 1.00 0.00 O ATOM 870 OE2 GLU A 64 4.464 -8.389 2.984 1.00 0.00 O ATOM 0 H GLU A 64 3.583 -3.770 1.208 1.00 0.00 H new ATOM 0 HA GLU A 64 5.322 -5.346 2.992 1.00 0.00 H new ATOM 0 HB2 GLU A 64 2.530 -5.075 2.803 1.00 0.00 H new ATOM 0 HB3 GLU A 64 2.849 -6.603 2.008 1.00 0.00 H new ATOM 0 HG2 GLU A 64 3.829 -5.791 4.791 1.00 0.00 H new ATOM 0 HG3 GLU A 64 2.561 -6.951 4.449 1.00 0.00 H new ATOM 877 N MET A 65 4.866 -5.758 -0.182 1.00 0.00 N ATOM 878 CA MET A 65 5.301 -6.515 -1.342 1.00 0.00 C ATOM 879 C MET A 65 6.805 -6.394 -1.531 1.00 0.00 C ATOM 880 O MET A 65 7.474 -7.362 -1.897 1.00 0.00 O ATOM 881 CB MET A 65 4.559 -6.024 -2.589 1.00 0.00 C ATOM 882 CG MET A 65 5.399 -4.986 -3.333 1.00 0.00 C ATOM 883 SD MET A 65 4.418 -4.283 -4.680 1.00 0.00 S ATOM 884 CE MET A 65 4.398 -5.756 -5.732 1.00 0.00 C ATOM 0 H MET A 65 4.393 -4.880 -0.397 1.00 0.00 H new ATOM 0 HA MET A 65 5.067 -7.568 -1.183 1.00 0.00 H new ATOM 0 HB2 MET A 65 4.343 -6.866 -3.247 1.00 0.00 H new ATOM 0 HB3 MET A 65 3.601 -5.589 -2.303 1.00 0.00 H new ATOM 0 HG2 MET A 65 5.716 -4.199 -2.649 1.00 0.00 H new ATOM 0 HG3 MET A 65 6.304 -5.448 -3.728 1.00 0.00 H new ATOM 0 HE1 MET A 65 4.250 -5.459 -6.770 1.00 0.00 H new ATOM 0 HE2 MET A 65 5.347 -6.284 -5.637 1.00 0.00 H new ATOM 0 HE3 MET A 65 3.585 -6.413 -5.423 1.00 0.00 H new ATOM 894 N LEU A 66 7.334 -5.197 -1.295 1.00 0.00 N ATOM 895 CA LEU A 66 8.760 -4.968 -1.460 1.00 0.00 C ATOM 896 C LEU A 66 9.566 -5.834 -0.500 1.00 0.00 C ATOM 897 O LEU A 66 10.313 -6.716 -0.923 1.00 0.00 O ATOM 898 CB LEU A 66 9.093 -3.495 -1.194 1.00 0.00 C ATOM 899 CG LEU A 66 8.929 -2.649 -2.480 1.00 0.00 C ATOM 900 CD1 LEU A 66 7.497 -2.080 -2.586 1.00 0.00 C ATOM 901 CD2 LEU A 66 9.943 -1.493 -2.456 1.00 0.00 C ATOM 0 H LEU A 66 6.802 -4.381 -0.993 1.00 0.00 H new ATOM 0 HA LEU A 66 9.022 -5.230 -2.485 1.00 0.00 H new ATOM 0 HB2 LEU A 66 8.440 -3.106 -0.413 1.00 0.00 H new ATOM 0 HB3 LEU A 66 10.116 -3.410 -0.826 1.00 0.00 H new ATOM 0 HG LEU A 66 9.109 -3.287 -3.345 1.00 0.00 H new ATOM 0 HD11 LEU A 66 7.407 -1.489 -3.498 1.00 0.00 H new ATOM 0 HD12 LEU A 66 6.780 -2.901 -2.613 1.00 0.00 H new ATOM 0 HD13 LEU A 66 7.292 -1.448 -1.722 1.00 0.00 H new ATOM 0 HD21 LEU A 66 9.832 -0.893 -3.359 1.00 0.00 H new ATOM 0 HD22 LEU A 66 9.762 -0.868 -1.581 1.00 0.00 H new ATOM 0 HD23 LEU A 66 10.954 -1.897 -2.410 1.00 0.00 H new ATOM 913 N GLY A 67 9.417 -5.571 0.791 1.00 0.00 N ATOM 914 CA GLY A 67 10.148 -6.332 1.796 1.00 0.00 C ATOM 915 C GLY A 67 10.189 -5.589 3.123 1.00 0.00 C ATOM 916 O GLY A 67 11.173 -5.674 3.864 1.00 0.00 O ATOM 0 H GLY A 67 8.805 -4.846 1.164 1.00 0.00 H new ATOM 0 HA2 GLY A 67 9.676 -7.305 1.935 1.00 0.00 H new ATOM 0 HA3 GLY A 67 11.164 -6.518 1.448 1.00 0.00 H new ATOM 920 N ILE A 68 9.120 -4.861 3.424 1.00 0.00 N ATOM 921 CA ILE A 68 9.055 -4.115 4.669 1.00 0.00 C ATOM 922 C ILE A 68 7.837 -4.559 5.491 1.00 0.00 C ATOM 923 O ILE A 68 6.701 -4.431 5.032 1.00 0.00 O ATOM 924 CB ILE A 68 8.969 -2.612 4.381 1.00 0.00 C ATOM 925 CG1 ILE A 68 10.340 -2.088 3.931 1.00 0.00 C ATOM 926 CG2 ILE A 68 8.542 -1.875 5.648 1.00 0.00 C ATOM 927 CD1 ILE A 68 10.246 -1.647 2.476 1.00 0.00 C ATOM 0 H ILE A 68 8.296 -4.773 2.829 1.00 0.00 H new ATOM 0 HA ILE A 68 9.960 -4.315 5.242 1.00 0.00 H new ATOM 0 HB ILE A 68 8.238 -2.441 3.590 1.00 0.00 H new ATOM 0 HG12 ILE A 68 10.649 -1.252 4.559 1.00 0.00 H new ATOM 0 HG13 ILE A 68 11.096 -2.866 4.041 1.00 0.00 H new ATOM 0 HG21 ILE A 68 8.481 -0.806 5.444 1.00 0.00 H new ATOM 0 HG22 ILE A 68 7.566 -2.240 5.970 1.00 0.00 H new ATOM 0 HG23 ILE A 68 9.274 -2.052 6.436 1.00 0.00 H new ATOM 0 HD11 ILE A 68 11.215 -1.273 2.146 1.00 0.00 H new ATOM 0 HD12 ILE A 68 9.955 -2.495 1.857 1.00 0.00 H new ATOM 0 HD13 ILE A 68 9.501 -0.857 2.383 1.00 0.00 H new ATOM 939 N PRO A 69 8.041 -5.071 6.690 1.00 0.00 N ATOM 940 CA PRO A 69 6.927 -5.530 7.570 1.00 0.00 C ATOM 941 C PRO A 69 5.820 -4.493 7.674 1.00 0.00 C ATOM 942 O PRO A 69 4.693 -4.728 7.238 1.00 0.00 O ATOM 943 CB PRO A 69 7.599 -5.704 8.932 1.00 0.00 C ATOM 944 CG PRO A 69 9.031 -5.977 8.640 1.00 0.00 C ATOM 945 CD PRO A 69 9.349 -5.259 7.331 1.00 0.00 C ATOM 0 HA PRO A 69 6.454 -6.435 7.188 1.00 0.00 H new ATOM 0 HB2 PRO A 69 7.487 -4.807 9.541 1.00 0.00 H new ATOM 0 HB3 PRO A 69 7.149 -6.526 9.489 1.00 0.00 H new ATOM 0 HG2 PRO A 69 9.668 -5.614 9.447 1.00 0.00 H new ATOM 0 HG3 PRO A 69 9.211 -7.048 8.549 1.00 0.00 H new ATOM 0 HD2 PRO A 69 9.844 -4.305 7.511 1.00 0.00 H new ATOM 0 HD3 PRO A 69 10.017 -5.851 6.705 1.00 0.00 H new ATOM 953 N SER A 70 6.155 -3.340 8.242 1.00 0.00 N ATOM 954 CA SER A 70 5.180 -2.263 8.385 1.00 0.00 C ATOM 955 C SER A 70 5.852 -0.900 8.447 1.00 0.00 C ATOM 956 O SER A 70 5.188 0.120 8.621 1.00 0.00 O ATOM 957 CB SER A 70 4.348 -2.466 9.640 1.00 0.00 C ATOM 958 OG SER A 70 5.202 -2.499 10.771 1.00 0.00 O ATOM 0 H SER A 70 7.083 -3.127 8.608 1.00 0.00 H new ATOM 0 HA SER A 70 4.537 -2.291 7.505 1.00 0.00 H new ATOM 0 HB2 SER A 70 3.622 -1.660 9.742 1.00 0.00 H new ATOM 0 HB3 SER A 70 3.784 -3.396 9.569 1.00 0.00 H new ATOM 0 HG SER A 70 5.190 -3.397 11.164 1.00 0.00 H new ATOM 964 N SER A 71 7.164 -0.889 8.311 1.00 0.00 N ATOM 965 CA SER A 71 7.915 0.355 8.356 1.00 0.00 C ATOM 966 C SER A 71 8.205 0.770 9.789 1.00 0.00 C ATOM 967 O SER A 71 9.162 1.501 10.043 1.00 0.00 O ATOM 968 CB SER A 71 7.132 1.470 7.661 1.00 0.00 C ATOM 969 OG SER A 71 6.321 2.142 8.619 1.00 0.00 O ATOM 0 H SER A 71 7.732 -1.724 8.169 1.00 0.00 H new ATOM 0 HA SER A 71 8.861 0.190 7.840 1.00 0.00 H new ATOM 0 HB2 SER A 71 7.819 2.174 7.191 1.00 0.00 H new ATOM 0 HB3 SER A 71 6.510 1.054 6.869 1.00 0.00 H new ATOM 0 HG SER A 71 5.491 1.639 8.756 1.00 0.00 H new ATOM 975 N ARG A 72 7.394 0.302 10.731 1.00 0.00 N ATOM 976 CA ARG A 72 7.627 0.652 12.122 1.00 0.00 C ATOM 977 C ARG A 72 8.595 -0.340 12.752 1.00 0.00 C ATOM 978 O ARG A 72 9.332 -0.001 13.677 1.00 0.00 O ATOM 979 CB ARG A 72 6.315 0.656 12.909 1.00 0.00 C ATOM 980 CG ARG A 72 5.561 -0.638 12.622 1.00 0.00 C ATOM 981 CD ARG A 72 4.596 -0.950 13.763 1.00 0.00 C ATOM 982 NE ARG A 72 3.997 -2.267 13.560 1.00 0.00 N ATOM 983 CZ ARG A 72 3.337 -2.877 14.536 1.00 0.00 C ATOM 984 NH1 ARG A 72 3.210 -2.294 15.694 1.00 0.00 N ATOM 985 NH2 ARG A 72 2.817 -4.059 14.339 1.00 0.00 N ATOM 0 H ARG A 72 6.591 -0.304 10.562 1.00 0.00 H new ATOM 0 HA ARG A 72 8.057 1.653 12.155 1.00 0.00 H new ATOM 0 HB2 ARG A 72 6.516 0.746 13.976 1.00 0.00 H new ATOM 0 HB3 ARG A 72 5.708 1.516 12.626 1.00 0.00 H new ATOM 0 HG2 ARG A 72 5.011 -0.547 11.685 1.00 0.00 H new ATOM 0 HG3 ARG A 72 6.267 -1.459 12.498 1.00 0.00 H new ATOM 0 HD2 ARG A 72 5.125 -0.924 14.716 1.00 0.00 H new ATOM 0 HD3 ARG A 72 3.817 -0.189 13.810 1.00 0.00 H new ATOM 0 HE ARG A 72 4.088 -2.725 12.653 1.00 0.00 H new ATOM 0 HH11 ARG A 72 3.617 -1.372 15.848 1.00 0.00 H new ATOM 0 HH12 ARG A 72 2.703 -2.760 16.447 1.00 0.00 H new ATOM 0 HH21 ARG A 72 2.918 -4.516 13.433 1.00 0.00 H new ATOM 0 HH22 ARG A 72 2.310 -4.525 15.092 1.00 0.00 H new ATOM 999 N GLU A 73 8.587 -1.568 12.244 1.00 0.00 N ATOM 1000 CA GLU A 73 9.475 -2.599 12.776 1.00 0.00 C ATOM 1001 C GLU A 73 10.916 -2.331 12.364 1.00 0.00 C ATOM 1002 O GLU A 73 11.854 -2.586 13.118 1.00 0.00 O ATOM 1003 CB GLU A 73 9.052 -3.977 12.281 1.00 0.00 C ATOM 1004 CG GLU A 73 7.532 -4.037 12.273 1.00 0.00 C ATOM 1005 CD GLU A 73 7.058 -5.433 11.883 1.00 0.00 C ATOM 1006 OE1 GLU A 73 5.856 -5.633 11.822 1.00 0.00 O ATOM 1007 OE2 GLU A 73 7.904 -6.281 11.650 1.00 0.00 O ATOM 0 H GLU A 73 7.987 -1.872 11.477 1.00 0.00 H new ATOM 0 HA GLU A 73 9.406 -2.574 13.863 1.00 0.00 H new ATOM 0 HB2 GLU A 73 9.444 -4.158 11.280 1.00 0.00 H new ATOM 0 HB3 GLU A 73 9.459 -4.754 12.928 1.00 0.00 H new ATOM 0 HG2 GLU A 73 7.146 -3.777 13.259 1.00 0.00 H new ATOM 0 HG3 GLU A 73 7.136 -3.302 11.572 1.00 0.00 H new ATOM 1014 N ARG A 74 11.084 -1.828 11.153 1.00 0.00 N ATOM 1015 CA ARG A 74 12.411 -1.540 10.636 1.00 0.00 C ATOM 1016 C ARG A 74 13.087 -0.448 11.461 1.00 0.00 C ATOM 1017 O ARG A 74 14.294 -0.505 11.709 1.00 0.00 O ATOM 1018 CB ARG A 74 12.304 -1.093 9.178 1.00 0.00 C ATOM 1019 CG ARG A 74 11.900 -2.286 8.309 1.00 0.00 C ATOM 1020 CD ARG A 74 11.647 -1.813 6.877 1.00 0.00 C ATOM 1021 NE ARG A 74 12.872 -1.290 6.283 1.00 0.00 N ATOM 1022 CZ ARG A 74 13.707 -2.080 5.616 1.00 0.00 C ATOM 1023 NH1 ARG A 74 13.447 -3.354 5.495 1.00 0.00 N ATOM 1024 NH2 ARG A 74 14.787 -1.582 5.078 1.00 0.00 N ATOM 0 H ARG A 74 10.321 -1.611 10.511 1.00 0.00 H new ATOM 0 HA ARG A 74 13.015 -2.445 10.700 1.00 0.00 H new ATOM 0 HB2 ARG A 74 11.568 -0.295 9.084 1.00 0.00 H new ATOM 0 HB3 ARG A 74 13.258 -0.689 8.839 1.00 0.00 H new ATOM 0 HG2 ARG A 74 12.687 -3.040 8.320 1.00 0.00 H new ATOM 0 HG3 ARG A 74 11.003 -2.755 8.712 1.00 0.00 H new ATOM 0 HD2 ARG A 74 11.270 -2.641 6.276 1.00 0.00 H new ATOM 0 HD3 ARG A 74 10.877 -1.041 6.874 1.00 0.00 H new ATOM 0 HE ARG A 74 13.092 -0.299 6.381 1.00 0.00 H new ATOM 0 HH11 ARG A 74 12.602 -3.744 5.913 1.00 0.00 H new ATOM 0 HH12 ARG A 74 14.089 -3.959 4.983 1.00 0.00 H new ATOM 0 HH21 ARG A 74 14.990 -0.587 5.170 1.00 0.00 H new ATOM 0 HH22 ARG A 74 15.428 -2.188 4.566 1.00 0.00 H new