USER MOD reduce.3.24.130724 H: found=0, std=0, add=272, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 270 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 16 ASN : amide:sc= -0.061 X(o=-0.061,f=0) USER MOD Set 1.2: A 18 MET CE :methyl -160:sc= 0 (180deg=0) USER MOD Set 2.1: A 6 GLN : amide:sc= 0 X(o=-1.3,f=-1.1) USER MOD Set 2.2: A 10 ASN : amide:sc= -1.27 K(o=-1.3,f=-3.1!) 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= 0.139 USER MOD Single : A 8 MET CE :methyl -143:sc= -1.21 (180deg=-3.57!) USER MOD Single : A 9 HIS : no HD1:sc= -0.566 X(o=-0.57,f=-0.15) USER MOD Single : A 13 LYS NZ :NH3+ 178:sc= 0.0685 (180deg=0.0672) USER MOD Single : A 14 HIS : no HE2:sc= -1.79 K(o=-1.8,f=-3.3) USER MOD Single : A 17 SER OG : rot 57:sc= 0.21 USER MOD Single : A 26 LYS NZ :NH3+ -155:sc= -0.18 (180deg=-0.482) USER MOD Single : A 27 LYS NZ :NH3+ 147:sc= 0.305 (180deg=0.0155) USER MOD Single : A 29 GLN : amide:sc= -0.0486 X(o=-0.049,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N SER A 1 -16.662 0.683 -2.070 1.00 0.00 N ATOM 2 CA SER A 1 -17.392 1.759 -1.319 1.00 0.00 C ATOM 3 C SER A 1 -17.009 1.717 0.177 1.00 0.00 C ATOM 4 O SER A 1 -17.742 1.196 1.007 1.00 0.00 O ATOM 5 CB SER A 1 -18.890 1.466 -1.525 1.00 0.00 C ATOM 6 OG SER A 1 -19.281 1.892 -2.826 1.00 0.00 O ATOM 0 H1 SER A 1 -16.927 0.720 -3.075 1.00 0.00 H new ATOM 0 H2 SER A 1 -15.637 0.829 -1.977 1.00 0.00 H new ATOM 0 H3 SER A 1 -16.916 -0.247 -1.679 1.00 0.00 H new ATOM 0 HA SER A 1 -17.137 2.757 -1.676 1.00 0.00 H new ATOM 0 HB2 SER A 1 -19.083 0.400 -1.406 1.00 0.00 H new ATOM 0 HB3 SER A 1 -19.480 1.983 -0.768 1.00 0.00 H new ATOM 0 HG SER A 1 -20.234 1.705 -2.959 1.00 0.00 H new ATOM 14 N VAL A 2 -15.850 2.259 0.514 1.00 0.00 N ATOM 15 CA VAL A 2 -15.367 2.270 1.930 1.00 0.00 C ATOM 16 C VAL A 2 -14.853 3.697 2.266 1.00 0.00 C ATOM 17 O VAL A 2 -15.496 4.674 1.911 1.00 0.00 O ATOM 18 CB VAL A 2 -14.249 1.184 1.988 1.00 0.00 C ATOM 19 CG1 VAL A 2 -14.842 -0.207 1.725 1.00 0.00 C ATOM 20 CG2 VAL A 2 -13.132 1.466 0.952 1.00 0.00 C ATOM 0 H VAL A 2 -15.214 2.700 -0.151 1.00 0.00 H new ATOM 0 HA VAL A 2 -16.137 2.042 2.667 1.00 0.00 H new ATOM 0 HB VAL A 2 -13.814 1.216 2.987 1.00 0.00 H new ATOM 0 HG11 VAL A 2 -14.050 -0.954 1.769 1.00 0.00 H new ATOM 0 HG12 VAL A 2 -15.594 -0.431 2.481 1.00 0.00 H new ATOM 0 HG13 VAL A 2 -15.304 -0.225 0.738 1.00 0.00 H new ATOM 0 HG21 VAL A 2 -12.369 0.690 1.019 1.00 0.00 H new ATOM 0 HG22 VAL A 2 -13.559 1.469 -0.051 1.00 0.00 H new ATOM 0 HG23 VAL A 2 -12.681 2.437 1.158 1.00 0.00 H new ATOM 30 N SER A 3 -13.706 3.829 2.913 1.00 0.00 N ATOM 31 CA SER A 3 -13.145 5.182 3.235 1.00 0.00 C ATOM 32 C SER A 3 -11.807 5.373 2.501 1.00 0.00 C ATOM 33 O SER A 3 -11.218 4.412 2.037 1.00 0.00 O ATOM 34 CB SER A 3 -12.953 5.205 4.762 1.00 0.00 C ATOM 35 OG SER A 3 -11.917 4.301 5.143 1.00 0.00 O ATOM 0 H SER A 3 -13.135 3.046 3.231 1.00 0.00 H new ATOM 0 HA SER A 3 -13.803 5.991 2.917 1.00 0.00 H new ATOM 0 HB2 SER A 3 -12.703 6.214 5.089 1.00 0.00 H new ATOM 0 HB3 SER A 3 -13.885 4.931 5.257 1.00 0.00 H new ATOM 0 HG SER A 3 -11.803 4.326 6.116 1.00 0.00 H new ATOM 41 N GLU A 4 -11.317 6.601 2.403 1.00 0.00 N ATOM 42 CA GLU A 4 -9.996 6.840 1.708 1.00 0.00 C ATOM 43 C GLU A 4 -8.861 6.108 2.453 1.00 0.00 C ATOM 44 O GLU A 4 -7.964 5.575 1.829 1.00 0.00 O ATOM 45 CB GLU A 4 -9.755 8.361 1.718 1.00 0.00 C ATOM 46 CG GLU A 4 -9.171 8.811 0.365 1.00 0.00 C ATOM 47 CD GLU A 4 -7.848 8.075 0.069 1.00 0.00 C ATOM 48 OE1 GLU A 4 -6.851 8.403 0.693 1.00 0.00 O ATOM 49 OE2 GLU A 4 -7.861 7.188 -0.772 1.00 0.00 O ATOM 0 H GLU A 4 -11.770 7.438 2.770 1.00 0.00 H new ATOM 0 HA GLU A 4 -10.016 6.458 0.687 1.00 0.00 H new ATOM 0 HB2 GLU A 4 -10.691 8.885 1.911 1.00 0.00 H new ATOM 0 HB3 GLU A 4 -9.070 8.624 2.524 1.00 0.00 H new ATOM 0 HG2 GLU A 4 -9.889 8.612 -0.431 1.00 0.00 H new ATOM 0 HG3 GLU A 4 -8.999 9.887 0.378 1.00 0.00 H new ATOM 56 N ILE A 5 -8.927 6.048 3.779 1.00 0.00 N ATOM 57 CA ILE A 5 -7.879 5.314 4.587 1.00 0.00 C ATOM 58 C ILE A 5 -7.908 3.829 4.188 1.00 0.00 C ATOM 59 O ILE A 5 -6.885 3.249 3.864 1.00 0.00 O ATOM 60 CB ILE A 5 -8.285 5.494 6.071 1.00 0.00 C ATOM 61 CG1 ILE A 5 -8.189 6.981 6.471 1.00 0.00 C ATOM 62 CG2 ILE A 5 -7.356 4.669 6.977 1.00 0.00 C ATOM 63 CD1 ILE A 5 -9.545 7.467 6.991 1.00 0.00 C ATOM 0 H ILE A 5 -9.666 6.479 4.335 1.00 0.00 H new ATOM 0 HA ILE A 5 -6.871 5.691 4.416 1.00 0.00 H new ATOM 0 HB ILE A 5 -9.312 5.150 6.192 1.00 0.00 H new ATOM 0 HG12 ILE A 5 -7.427 7.112 7.239 1.00 0.00 H new ATOM 0 HG13 ILE A 5 -7.883 7.579 5.613 1.00 0.00 H new ATOM 0 HG21 ILE A 5 -7.650 4.803 8.018 1.00 0.00 H new ATOM 0 HG22 ILE A 5 -7.431 3.615 6.711 1.00 0.00 H new ATOM 0 HG23 ILE A 5 -6.327 5.004 6.845 1.00 0.00 H new ATOM 0 HD11 ILE A 5 -9.472 8.518 7.272 1.00 0.00 H new ATOM 0 HD12 ILE A 5 -10.297 7.352 6.210 1.00 0.00 H new ATOM 0 HD13 ILE A 5 -9.833 6.878 7.862 1.00 0.00 H new ATOM 75 N GLN A 6 -9.096 3.243 4.174 1.00 0.00 N ATOM 76 CA GLN A 6 -9.270 1.816 3.760 1.00 0.00 C ATOM 77 C GLN A 6 -8.875 1.651 2.271 1.00 0.00 C ATOM 78 O GLN A 6 -8.301 0.648 1.902 1.00 0.00 O ATOM 79 CB GLN A 6 -10.768 1.543 4.009 1.00 0.00 C ATOM 80 CG GLN A 6 -11.228 0.259 3.324 1.00 0.00 C ATOM 81 CD GLN A 6 -10.652 -0.966 4.048 1.00 0.00 C ATOM 82 OE1 GLN A 6 -9.539 -1.376 3.781 1.00 0.00 O ATOM 83 NE2 GLN A 6 -11.366 -1.573 4.960 1.00 0.00 N ATOM 0 H GLN A 6 -9.963 3.711 4.439 1.00 0.00 H new ATOM 0 HA GLN A 6 -8.642 1.114 4.308 1.00 0.00 H new ATOM 0 HB2 GLN A 6 -10.952 1.470 5.081 1.00 0.00 H new ATOM 0 HB3 GLN A 6 -11.357 2.383 3.641 1.00 0.00 H new ATOM 0 HG2 GLN A 6 -12.317 0.210 3.322 1.00 0.00 H new ATOM 0 HG3 GLN A 6 -10.907 0.259 2.282 1.00 0.00 H new ATOM 0 HE21 GLN A 6 -12.300 -1.232 5.187 1.00 0.00 H new ATOM 0 HE22 GLN A 6 -10.989 -2.387 5.445 1.00 0.00 H new ATOM 92 N LEU A 7 -9.163 2.646 1.435 1.00 0.00 N ATOM 93 CA LEU A 7 -8.793 2.586 -0.028 1.00 0.00 C ATOM 94 C LEU A 7 -7.267 2.432 -0.193 1.00 0.00 C ATOM 95 O LEU A 7 -6.817 1.668 -1.032 1.00 0.00 O ATOM 96 CB LEU A 7 -9.275 3.917 -0.631 1.00 0.00 C ATOM 97 CG LEU A 7 -9.599 3.741 -2.121 1.00 0.00 C ATOM 98 CD1 LEU A 7 -10.722 4.706 -2.515 1.00 0.00 C ATOM 99 CD2 LEU A 7 -8.352 4.044 -2.964 1.00 0.00 C ATOM 0 H LEU A 7 -9.643 3.502 1.713 1.00 0.00 H new ATOM 0 HA LEU A 7 -9.250 1.732 -0.527 1.00 0.00 H new ATOM 0 HB2 LEU A 7 -10.160 4.266 -0.098 1.00 0.00 H new ATOM 0 HB3 LEU A 7 -8.506 4.680 -0.507 1.00 0.00 H new ATOM 0 HG LEU A 7 -9.916 2.714 -2.300 1.00 0.00 H new ATOM 0 HD11 LEU A 7 -10.953 4.582 -3.573 1.00 0.00 H new ATOM 0 HD12 LEU A 7 -11.611 4.492 -1.922 1.00 0.00 H new ATOM 0 HD13 LEU A 7 -10.402 5.732 -2.331 1.00 0.00 H new ATOM 0 HD21 LEU A 7 -8.588 3.918 -4.021 1.00 0.00 H new ATOM 0 HD22 LEU A 7 -8.032 5.070 -2.784 1.00 0.00 H new ATOM 0 HD23 LEU A 7 -7.550 3.360 -2.687 1.00 0.00 H new ATOM 111 N MET A 8 -6.475 3.118 0.630 1.00 0.00 N ATOM 112 CA MET A 8 -4.968 2.973 0.558 1.00 0.00 C ATOM 113 C MET A 8 -4.601 1.521 0.901 1.00 0.00 C ATOM 114 O MET A 8 -3.762 0.917 0.252 1.00 0.00 O ATOM 115 CB MET A 8 -4.371 3.926 1.611 1.00 0.00 C ATOM 116 CG MET A 8 -4.751 5.369 1.286 1.00 0.00 C ATOM 117 SD MET A 8 -3.711 6.507 2.237 1.00 0.00 S ATOM 118 CE MET A 8 -4.998 7.144 3.340 1.00 0.00 C ATOM 0 H MET A 8 -6.809 3.767 1.343 1.00 0.00 H new ATOM 0 HA MET A 8 -4.586 3.213 -0.434 1.00 0.00 H new ATOM 0 HB2 MET A 8 -4.736 3.660 2.603 1.00 0.00 H new ATOM 0 HB3 MET A 8 -3.286 3.823 1.633 1.00 0.00 H new ATOM 0 HG2 MET A 8 -4.628 5.555 0.219 1.00 0.00 H new ATOM 0 HG3 MET A 8 -5.802 5.540 1.521 1.00 0.00 H new ATOM 0 HE1 MET A 8 -4.827 8.204 3.525 1.00 0.00 H new ATOM 0 HE2 MET A 8 -5.975 7.010 2.875 1.00 0.00 H new ATOM 0 HE3 MET A 8 -4.968 6.602 4.285 1.00 0.00 H new ATOM 128 N HIS A 9 -5.267 0.959 1.905 1.00 0.00 N ATOM 129 CA HIS A 9 -5.021 -0.477 2.305 1.00 0.00 C ATOM 130 C HIS A 9 -5.453 -1.422 1.162 1.00 0.00 C ATOM 131 O HIS A 9 -4.795 -2.418 0.915 1.00 0.00 O ATOM 132 CB HIS A 9 -5.873 -0.748 3.568 1.00 0.00 C ATOM 133 CG HIS A 9 -5.521 0.211 4.687 1.00 0.00 C ATOM 134 ND1 HIS A 9 -4.223 0.643 4.931 1.00 0.00 N ATOM 135 CD2 HIS A 9 -6.302 0.835 5.626 1.00 0.00 C ATOM 136 CE1 HIS A 9 -4.267 1.489 5.975 1.00 0.00 C ATOM 137 NE2 HIS A 9 -5.510 1.641 6.437 1.00 0.00 N ATOM 0 H HIS A 9 -5.972 1.440 2.464 1.00 0.00 H new ATOM 0 HA HIS A 9 -3.964 -0.651 2.506 1.00 0.00 H new ATOM 0 HB2 HIS A 9 -6.931 -0.652 3.323 1.00 0.00 H new ATOM 0 HB3 HIS A 9 -5.715 -1.773 3.902 1.00 0.00 H new ATOM 0 HD2 HIS A 9 -7.371 0.718 5.721 1.00 0.00 H new ATOM 0 HE1 HIS A 9 -3.402 1.985 6.389 1.00 0.00 H new ATOM 0 HE2 HIS A 9 -5.814 2.223 7.217 1.00 0.00 H new ATOM 145 N ASN A 10 -6.541 -1.096 0.453 1.00 0.00 N ATOM 146 CA ASN A 10 -7.017 -1.954 -0.704 1.00 0.00 C ATOM 147 C ASN A 10 -5.916 -2.048 -1.777 1.00 0.00 C ATOM 148 O ASN A 10 -5.688 -3.104 -2.341 1.00 0.00 O ATOM 149 CB ASN A 10 -8.264 -1.263 -1.314 1.00 0.00 C ATOM 150 CG ASN A 10 -9.421 -1.090 -0.300 1.00 0.00 C ATOM 151 OD1 ASN A 10 -10.279 -0.256 -0.503 1.00 0.00 O ATOM 152 ND2 ASN A 10 -9.507 -1.832 0.775 1.00 0.00 N ATOM 0 H ASN A 10 -7.114 -0.271 0.632 1.00 0.00 H new ATOM 0 HA ASN A 10 -7.255 -2.960 -0.357 1.00 0.00 H new ATOM 0 HB2 ASN A 10 -7.977 -0.284 -1.699 1.00 0.00 H new ATOM 0 HB3 ASN A 10 -8.617 -1.849 -2.163 1.00 0.00 H new ATOM 0 HD21 ASN A 10 -10.284 -1.703 1.423 1.00 0.00 H new ATOM 0 HD22 ASN A 10 -8.797 -2.539 0.965 1.00 0.00 H new ATOM 159 N LEU A 11 -5.227 -0.946 -2.044 1.00 0.00 N ATOM 160 CA LEU A 11 -4.121 -0.952 -3.063 1.00 0.00 C ATOM 161 C LEU A 11 -2.733 -1.069 -2.382 1.00 0.00 C ATOM 162 O LEU A 11 -1.727 -0.693 -2.965 1.00 0.00 O ATOM 163 CB LEU A 11 -4.257 0.391 -3.802 1.00 0.00 C ATOM 164 CG LEU A 11 -5.437 0.331 -4.785 1.00 0.00 C ATOM 165 CD1 LEU A 11 -5.926 1.751 -5.087 1.00 0.00 C ATOM 166 CD2 LEU A 11 -4.989 -0.346 -6.088 1.00 0.00 C ATOM 0 H LEU A 11 -5.389 -0.044 -1.595 1.00 0.00 H new ATOM 0 HA LEU A 11 -4.197 -1.803 -3.739 1.00 0.00 H new ATOM 0 HB2 LEU A 11 -4.411 1.197 -3.084 1.00 0.00 H new ATOM 0 HB3 LEU A 11 -3.336 0.615 -4.340 1.00 0.00 H new ATOM 0 HG LEU A 11 -6.249 -0.244 -4.340 1.00 0.00 H new ATOM 0 HD11 LEU A 11 -6.763 1.707 -5.784 1.00 0.00 H new ATOM 0 HD12 LEU A 11 -6.249 2.229 -4.162 1.00 0.00 H new ATOM 0 HD13 LEU A 11 -5.115 2.329 -5.530 1.00 0.00 H new ATOM 0 HD21 LEU A 11 -5.827 -0.387 -6.783 1.00 0.00 H new ATOM 0 HD22 LEU A 11 -4.175 0.226 -6.534 1.00 0.00 H new ATOM 0 HD23 LEU A 11 -4.646 -1.358 -5.873 1.00 0.00 H new ATOM 178 N GLY A 12 -2.669 -1.599 -1.164 1.00 0.00 N ATOM 179 CA GLY A 12 -1.359 -1.748 -0.452 1.00 0.00 C ATOM 180 C GLY A 12 -1.190 -3.182 0.081 1.00 0.00 C ATOM 181 O GLY A 12 -0.681 -3.371 1.173 1.00 0.00 O ATOM 0 H GLY A 12 -3.478 -1.933 -0.640 1.00 0.00 H new ATOM 0 HA2 GLY A 12 -0.541 -1.508 -1.131 1.00 0.00 H new ATOM 0 HA3 GLY A 12 -1.306 -1.039 0.374 1.00 0.00 H new ATOM 185 N LYS A 13 -1.601 -4.190 -0.683 1.00 0.00 N ATOM 186 CA LYS A 13 -1.452 -5.627 -0.225 1.00 0.00 C ATOM 187 C LYS A 13 -1.469 -6.637 -1.411 1.00 0.00 C ATOM 188 O LYS A 13 -0.781 -7.641 -1.364 1.00 0.00 O ATOM 189 CB LYS A 13 -2.601 -5.862 0.798 1.00 0.00 C ATOM 190 CG LYS A 13 -3.826 -6.566 0.180 1.00 0.00 C ATOM 191 CD LYS A 13 -4.661 -5.565 -0.629 1.00 0.00 C ATOM 192 CE LYS A 13 -5.999 -5.319 0.077 1.00 0.00 C ATOM 193 NZ LYS A 13 -7.052 -5.430 -0.979 1.00 0.00 N ATOM 0 H LYS A 13 -2.032 -4.077 -1.601 1.00 0.00 H new ATOM 0 HA LYS A 13 -0.481 -5.798 0.240 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -2.225 -6.462 1.627 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -2.911 -4.903 1.213 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -3.499 -7.382 -0.464 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -4.437 -7.007 0.968 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -4.117 -4.626 -0.736 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -4.834 -5.950 -1.634 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -6.162 -6.050 0.868 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -6.018 -4.334 0.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -7.990 -5.305 -0.548 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -6.901 -4.695 -1.699 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -6.999 -6.368 -1.425 1.00 0.00 H new ATOM 207 N HIS A 14 -2.260 -6.383 -2.447 1.00 0.00 N ATOM 208 CA HIS A 14 -2.360 -7.318 -3.644 1.00 0.00 C ATOM 209 C HIS A 14 -0.981 -7.746 -4.197 1.00 0.00 C ATOM 210 O HIS A 14 -0.781 -8.902 -4.519 1.00 0.00 O ATOM 211 CB HIS A 14 -3.191 -6.572 -4.735 1.00 0.00 C ATOM 212 CG HIS A 14 -2.668 -5.164 -4.974 1.00 0.00 C ATOM 213 ND1 HIS A 14 -1.678 -4.881 -5.904 1.00 0.00 N ATOM 214 CD2 HIS A 14 -2.953 -3.967 -4.363 1.00 0.00 C ATOM 215 CE1 HIS A 14 -1.404 -3.567 -5.815 1.00 0.00 C ATOM 216 NE2 HIS A 14 -2.156 -2.964 -4.896 1.00 0.00 N ATOM 0 H HIS A 14 -2.851 -5.554 -2.516 1.00 0.00 H new ATOM 0 HA HIS A 14 -2.844 -8.245 -3.337 1.00 0.00 H new ATOM 0 HB2 HIS A 14 -3.158 -7.136 -5.667 1.00 0.00 H new ATOM 0 HB3 HIS A 14 -4.236 -6.525 -4.428 1.00 0.00 H new ATOM 0 HD1 HIS A 14 -1.238 -5.547 -6.539 1.00 0.00 H new ATOM 0 HD2 HIS A 14 -3.688 -3.827 -3.584 1.00 0.00 H new ATOM 0 HE1 HIS A 14 -0.663 -3.062 -6.417 1.00 0.00 H new ATOM 224 N LEU A 15 -0.080 -6.794 -4.303 1.00 0.00 N ATOM 225 CA LEU A 15 1.340 -6.973 -4.828 1.00 0.00 C ATOM 226 C LEU A 15 1.857 -8.433 -4.747 1.00 0.00 C ATOM 227 O LEU A 15 1.985 -9.088 -5.769 1.00 0.00 O ATOM 228 CB LEU A 15 2.251 -6.053 -3.963 1.00 0.00 C ATOM 229 CG LEU A 15 1.626 -4.663 -3.724 1.00 0.00 C ATOM 230 CD1 LEU A 15 0.818 -4.675 -2.422 1.00 0.00 C ATOM 231 CD2 LEU A 15 2.731 -3.613 -3.612 1.00 0.00 C ATOM 0 H LEU A 15 -0.278 -5.831 -4.030 1.00 0.00 H new ATOM 0 HA LEU A 15 1.355 -6.714 -5.887 1.00 0.00 H new ATOM 0 HB2 LEU A 15 2.440 -6.533 -3.003 1.00 0.00 H new ATOM 0 HB3 LEU A 15 3.216 -5.935 -4.456 1.00 0.00 H new ATOM 0 HG LEU A 15 0.971 -4.421 -4.561 1.00 0.00 H new ATOM 0 HD11 LEU A 15 0.379 -3.691 -2.257 1.00 0.00 H new ATOM 0 HD12 LEU A 15 0.025 -5.419 -2.493 1.00 0.00 H new ATOM 0 HD13 LEU A 15 1.475 -4.923 -1.588 1.00 0.00 H new ATOM 0 HD21 LEU A 15 2.286 -2.633 -3.443 1.00 0.00 H new ATOM 0 HD22 LEU A 15 3.387 -3.862 -2.778 1.00 0.00 H new ATOM 0 HD23 LEU A 15 3.310 -3.594 -4.535 1.00 0.00 H new ATOM 243 N ASN A 16 2.161 -8.937 -3.549 1.00 0.00 N ATOM 244 CA ASN A 16 2.683 -10.344 -3.400 1.00 0.00 C ATOM 245 C ASN A 16 2.685 -10.773 -1.912 1.00 0.00 C ATOM 246 O ASN A 16 1.891 -11.604 -1.507 1.00 0.00 O ATOM 247 CB ASN A 16 4.109 -10.303 -3.996 1.00 0.00 C ATOM 248 CG ASN A 16 4.827 -11.634 -3.761 1.00 0.00 C ATOM 249 OD1 ASN A 16 4.556 -12.614 -4.427 1.00 0.00 O ATOM 250 ND2 ASN A 16 5.737 -11.706 -2.835 1.00 0.00 N ATOM 0 H ASN A 16 2.066 -8.425 -2.672 1.00 0.00 H new ATOM 0 HA ASN A 16 2.062 -11.078 -3.913 1.00 0.00 H new ATOM 0 HB2 ASN A 16 4.057 -10.095 -5.065 1.00 0.00 H new ATOM 0 HB3 ASN A 16 4.677 -9.492 -3.541 1.00 0.00 H new ATOM 0 HD21 ASN A 16 6.225 -12.586 -2.667 1.00 0.00 H new ATOM 0 HD22 ASN A 16 5.963 -10.883 -2.277 1.00 0.00 H new ATOM 257 N SER A 17 3.578 -10.208 -1.118 1.00 0.00 N ATOM 258 CA SER A 17 3.693 -10.540 0.351 1.00 0.00 C ATOM 259 C SER A 17 4.697 -9.565 0.982 1.00 0.00 C ATOM 260 O SER A 17 4.369 -8.829 1.898 1.00 0.00 O ATOM 261 CB SER A 17 4.210 -11.990 0.434 1.00 0.00 C ATOM 262 OG SER A 17 3.151 -12.843 0.852 1.00 0.00 O ATOM 0 H SER A 17 4.251 -9.511 -1.437 1.00 0.00 H new ATOM 0 HA SER A 17 2.744 -10.451 0.879 1.00 0.00 H new ATOM 0 HB2 SER A 17 4.588 -12.310 -0.537 1.00 0.00 H new ATOM 0 HB3 SER A 17 5.041 -12.052 1.136 1.00 0.00 H new ATOM 0 HG SER A 17 2.394 -12.751 0.236 1.00 0.00 H new ATOM 268 N MET A 18 5.904 -9.529 0.441 1.00 0.00 N ATOM 269 CA MET A 18 6.954 -8.573 0.921 1.00 0.00 C ATOM 270 C MET A 18 6.870 -7.243 0.124 1.00 0.00 C ATOM 271 O MET A 18 7.390 -6.233 0.565 1.00 0.00 O ATOM 272 CB MET A 18 8.305 -9.292 0.693 1.00 0.00 C ATOM 273 CG MET A 18 8.702 -9.291 -0.796 1.00 0.00 C ATOM 274 SD MET A 18 9.937 -10.582 -1.094 1.00 0.00 S ATOM 275 CE MET A 18 8.784 -11.940 -1.416 1.00 0.00 C ATOM 0 H MET A 18 6.203 -10.134 -0.324 1.00 0.00 H new ATOM 0 HA MET A 18 6.827 -8.310 1.971 1.00 0.00 H new ATOM 0 HB2 MET A 18 9.083 -8.801 1.278 1.00 0.00 H new ATOM 0 HB3 MET A 18 8.237 -10.319 1.052 1.00 0.00 H new ATOM 0 HG2 MET A 18 7.823 -9.463 -1.418 1.00 0.00 H new ATOM 0 HG3 MET A 18 9.104 -8.317 -1.075 1.00 0.00 H new ATOM 0 HE1 MET A 18 9.295 -12.892 -1.276 1.00 0.00 H new ATOM 0 HE2 MET A 18 7.943 -11.875 -0.725 1.00 0.00 H new ATOM 0 HE3 MET A 18 8.418 -11.872 -2.441 1.00 0.00 H new ATOM 285 N GLU A 19 6.216 -7.242 -1.046 1.00 0.00 N ATOM 286 CA GLU A 19 6.092 -5.987 -1.874 1.00 0.00 C ATOM 287 C GLU A 19 5.315 -4.912 -1.104 1.00 0.00 C ATOM 288 O GLU A 19 5.784 -3.803 -0.977 1.00 0.00 O ATOM 289 CB GLU A 19 5.337 -6.393 -3.146 1.00 0.00 C ATOM 290 CG GLU A 19 6.233 -7.255 -4.047 1.00 0.00 C ATOM 291 CD GLU A 19 5.771 -7.125 -5.504 1.00 0.00 C ATOM 292 OE1 GLU A 19 4.831 -7.810 -5.875 1.00 0.00 O ATOM 293 OE2 GLU A 19 6.364 -6.337 -6.224 1.00 0.00 O ATOM 0 H GLU A 19 5.767 -8.063 -1.451 1.00 0.00 H new ATOM 0 HA GLU A 19 7.069 -5.565 -2.110 1.00 0.00 H new ATOM 0 HB2 GLU A 19 4.436 -6.947 -2.881 1.00 0.00 H new ATOM 0 HB3 GLU A 19 5.016 -5.502 -3.686 1.00 0.00 H new ATOM 0 HG2 GLU A 19 7.272 -6.938 -3.954 1.00 0.00 H new ATOM 0 HG3 GLU A 19 6.188 -8.297 -3.732 1.00 0.00 H new ATOM 300 N ARG A 20 4.147 -5.245 -0.570 1.00 0.00 N ATOM 301 CA ARG A 20 3.343 -4.237 0.232 1.00 0.00 C ATOM 302 C ARG A 20 4.152 -3.710 1.439 1.00 0.00 C ATOM 303 O ARG A 20 3.973 -2.573 1.836 1.00 0.00 O ATOM 304 CB ARG A 20 2.050 -4.934 0.724 1.00 0.00 C ATOM 305 CG ARG A 20 2.336 -6.300 1.374 1.00 0.00 C ATOM 306 CD ARG A 20 1.853 -7.415 0.438 1.00 0.00 C ATOM 307 NE ARG A 20 0.665 -8.018 1.117 1.00 0.00 N ATOM 308 CZ ARG A 20 0.574 -9.317 1.257 1.00 0.00 C ATOM 309 NH1 ARG A 20 0.085 -10.048 0.279 1.00 0.00 N ATOM 310 NH2 ARG A 20 0.973 -9.884 2.375 1.00 0.00 N ATOM 0 H ARG A 20 3.717 -6.166 -0.654 1.00 0.00 H new ATOM 0 HA ARG A 20 3.102 -3.382 -0.399 1.00 0.00 H new ATOM 0 HB2 ARG A 20 1.544 -4.290 1.443 1.00 0.00 H new ATOM 0 HB3 ARG A 20 1.370 -5.069 -0.117 1.00 0.00 H new ATOM 0 HG2 ARG A 20 3.403 -6.408 1.567 1.00 0.00 H new ATOM 0 HG3 ARG A 20 1.829 -6.372 2.336 1.00 0.00 H new ATOM 0 HD2 ARG A 20 1.586 -7.018 -0.541 1.00 0.00 H new ATOM 0 HD3 ARG A 20 2.633 -8.159 0.278 1.00 0.00 H new ATOM 0 HE ARG A 20 -0.077 -7.415 1.472 1.00 0.00 H new ATOM 0 HH11 ARG A 20 -0.222 -9.603 -0.586 1.00 0.00 H new ATOM 0 HH12 ARG A 20 0.013 -11.060 0.385 1.00 0.00 H new ATOM 0 HH21 ARG A 20 1.352 -9.312 3.130 1.00 0.00 H new ATOM 0 HH22 ARG A 20 0.903 -10.895 2.487 1.00 0.00 H new ATOM 324 N VAL A 21 5.045 -4.524 2.008 1.00 0.00 N ATOM 325 CA VAL A 21 5.880 -4.068 3.182 1.00 0.00 C ATOM 326 C VAL A 21 6.736 -2.852 2.772 1.00 0.00 C ATOM 327 O VAL A 21 6.706 -1.840 3.442 1.00 0.00 O ATOM 328 CB VAL A 21 6.774 -5.268 3.587 1.00 0.00 C ATOM 329 CG1 VAL A 21 7.732 -4.856 4.716 1.00 0.00 C ATOM 330 CG2 VAL A 21 5.900 -6.433 4.079 1.00 0.00 C ATOM 0 H VAL A 21 5.225 -5.481 1.704 1.00 0.00 H new ATOM 0 HA VAL A 21 5.258 -3.759 4.022 1.00 0.00 H new ATOM 0 HB VAL A 21 7.348 -5.581 2.715 1.00 0.00 H new ATOM 0 HG11 VAL A 21 8.355 -5.706 4.993 1.00 0.00 H new ATOM 0 HG12 VAL A 21 8.366 -4.037 4.375 1.00 0.00 H new ATOM 0 HG13 VAL A 21 7.155 -4.532 5.582 1.00 0.00 H new ATOM 0 HG21 VAL A 21 6.537 -7.272 4.361 1.00 0.00 H new ATOM 0 HG22 VAL A 21 5.318 -6.112 4.943 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.224 -6.743 3.282 1.00 0.00 H new ATOM 340 N GLU A 22 7.468 -2.936 1.668 1.00 0.00 N ATOM 341 CA GLU A 22 8.298 -1.758 1.215 1.00 0.00 C ATOM 342 C GLU A 22 7.422 -0.708 0.489 1.00 0.00 C ATOM 343 O GLU A 22 7.750 0.461 0.483 1.00 0.00 O ATOM 344 CB GLU A 22 9.408 -2.328 0.297 1.00 0.00 C ATOM 345 CG GLU A 22 8.855 -2.724 -1.086 1.00 0.00 C ATOM 346 CD GLU A 22 9.632 -3.924 -1.640 1.00 0.00 C ATOM 347 OE1 GLU A 22 9.287 -5.042 -1.294 1.00 0.00 O ATOM 348 OE2 GLU A 22 10.556 -3.704 -2.406 1.00 0.00 O ATOM 0 H GLU A 22 7.524 -3.760 1.070 1.00 0.00 H new ATOM 0 HA GLU A 22 8.742 -1.235 2.062 1.00 0.00 H new ATOM 0 HB2 GLU A 22 10.196 -1.585 0.175 1.00 0.00 H new ATOM 0 HB3 GLU A 22 9.861 -3.199 0.771 1.00 0.00 H new ATOM 0 HG2 GLU A 22 7.797 -2.972 -1.006 1.00 0.00 H new ATOM 0 HG3 GLU A 22 8.934 -1.881 -1.773 1.00 0.00 H new ATOM 355 N TRP A 23 6.317 -1.123 -0.116 1.00 0.00 N ATOM 356 CA TRP A 23 5.411 -0.191 -0.837 1.00 0.00 C ATOM 357 C TRP A 23 4.705 0.778 0.126 1.00 0.00 C ATOM 358 O TRP A 23 4.511 1.926 -0.219 1.00 0.00 O ATOM 359 CB TRP A 23 4.438 -1.149 -1.531 1.00 0.00 C ATOM 360 CG TRP A 23 3.569 -0.426 -2.471 1.00 0.00 C ATOM 361 CD1 TRP A 23 3.775 -0.323 -3.783 1.00 0.00 C ATOM 362 CD2 TRP A 23 2.359 0.271 -2.173 1.00 0.00 C ATOM 363 NE1 TRP A 23 2.736 0.415 -4.334 1.00 0.00 N ATOM 364 CE2 TRP A 23 1.829 0.804 -3.360 1.00 0.00 C ATOM 365 CE3 TRP A 23 1.693 0.477 -0.976 1.00 0.00 C ATOM 366 CZ2 TRP A 23 0.640 1.535 -3.353 1.00 0.00 C ATOM 367 CZ3 TRP A 23 0.499 1.208 -0.949 1.00 0.00 C ATOM 368 CH2 TRP A 23 -0.031 1.737 -2.139 1.00 0.00 C ATOM 0 H TRP A 23 6.012 -2.096 -0.131 1.00 0.00 H new ATOM 0 HA TRP A 23 5.925 0.469 -1.535 1.00 0.00 H new ATOM 0 HB2 TRP A 23 4.997 -1.918 -2.064 1.00 0.00 H new ATOM 0 HB3 TRP A 23 3.828 -1.658 -0.784 1.00 0.00 H new ATOM 0 HD1 TRP A 23 4.609 -0.742 -4.326 1.00 0.00 H new ATOM 0 HE1 TRP A 23 2.651 0.641 -5.325 1.00 0.00 H new ATOM 0 HE3 TRP A 23 2.096 0.072 -0.060 1.00 0.00 H new ATOM 0 HZ2 TRP A 23 0.242 1.940 -4.272 1.00 0.00 H new ATOM 0 HZ3 TRP A 23 -0.016 1.366 -0.013 1.00 0.00 H new ATOM 0 HH2 TRP A 23 -0.954 2.298 -2.118 1.00 0.00 H new ATOM 379 N LEU A 24 4.337 0.347 1.324 1.00 0.00 N ATOM 380 CA LEU A 24 3.660 1.289 2.293 1.00 0.00 C ATOM 381 C LEU A 24 4.642 2.366 2.834 1.00 0.00 C ATOM 382 O LEU A 24 4.203 3.340 3.423 1.00 0.00 O ATOM 383 CB LEU A 24 3.094 0.411 3.440 1.00 0.00 C ATOM 384 CG LEU A 24 4.221 -0.162 4.331 1.00 0.00 C ATOM 385 CD1 LEU A 24 4.467 0.759 5.535 1.00 0.00 C ATOM 386 CD2 LEU A 24 3.814 -1.552 4.840 1.00 0.00 C ATOM 0 H LEU A 24 4.474 -0.603 1.668 1.00 0.00 H new ATOM 0 HA LEU A 24 2.863 1.842 1.796 1.00 0.00 H new ATOM 0 HB2 LEU A 24 2.413 1.004 4.051 1.00 0.00 H new ATOM 0 HB3 LEU A 24 2.512 -0.408 3.018 1.00 0.00 H new ATOM 0 HG LEU A 24 5.134 -0.233 3.740 1.00 0.00 H new ATOM 0 HD11 LEU A 24 5.263 0.344 6.154 1.00 0.00 H new ATOM 0 HD12 LEU A 24 4.760 1.748 5.183 1.00 0.00 H new ATOM 0 HD13 LEU A 24 3.553 0.839 6.124 1.00 0.00 H new ATOM 0 HD21 LEU A 24 4.608 -1.956 5.468 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.896 -1.472 5.422 1.00 0.00 H new ATOM 0 HD23 LEU A 24 3.649 -2.216 3.992 1.00 0.00 H new ATOM 398 N ARG A 25 5.952 2.202 2.641 1.00 0.00 N ATOM 399 CA ARG A 25 6.942 3.222 3.150 1.00 0.00 C ATOM 400 C ARG A 25 7.683 3.932 2.003 1.00 0.00 C ATOM 401 O ARG A 25 7.782 5.148 2.003 1.00 0.00 O ATOM 402 CB ARG A 25 7.962 2.490 4.062 1.00 0.00 C ATOM 403 CG ARG A 25 8.399 1.116 3.520 1.00 0.00 C ATOM 404 CD ARG A 25 9.445 0.505 4.466 1.00 0.00 C ATOM 405 NE ARG A 25 8.909 -0.840 4.838 1.00 0.00 N ATOM 406 CZ ARG A 25 9.714 -1.873 4.959 1.00 0.00 C ATOM 407 NH1 ARG A 25 10.424 -2.287 3.928 1.00 0.00 N ATOM 408 NH2 ARG A 25 9.805 -2.494 6.114 1.00 0.00 N ATOM 0 H ARG A 25 6.368 1.408 2.155 1.00 0.00 H new ATOM 0 HA ARG A 25 6.401 3.990 3.704 1.00 0.00 H new ATOM 0 HB2 ARG A 25 8.843 3.119 4.186 1.00 0.00 H new ATOM 0 HB3 ARG A 25 7.523 2.358 5.051 1.00 0.00 H new ATOM 0 HG2 ARG A 25 7.537 0.454 3.437 1.00 0.00 H new ATOM 0 HG3 ARG A 25 8.816 1.223 2.519 1.00 0.00 H new ATOM 0 HD2 ARG A 25 10.415 0.419 3.976 1.00 0.00 H new ATOM 0 HD3 ARG A 25 9.588 1.128 5.349 1.00 0.00 H new ATOM 0 HE ARG A 25 7.909 -0.958 5.000 1.00 0.00 H new ATOM 0 HH11 ARG A 25 10.350 -1.806 3.032 1.00 0.00 H new ATOM 0 HH12 ARG A 25 11.047 -3.089 4.027 1.00 0.00 H new ATOM 0 HH21 ARG A 25 9.253 -2.174 6.910 1.00 0.00 H new ATOM 0 HH22 ARG A 25 10.427 -3.296 6.214 1.00 0.00 H new ATOM 422 N LYS A 26 8.217 3.193 1.041 1.00 0.00 N ATOM 423 CA LYS A 26 8.982 3.840 -0.087 1.00 0.00 C ATOM 424 C LYS A 26 8.066 4.653 -1.039 1.00 0.00 C ATOM 425 O LYS A 26 8.564 5.481 -1.773 1.00 0.00 O ATOM 426 CB LYS A 26 9.816 2.704 -0.766 1.00 0.00 C ATOM 427 CG LYS A 26 9.528 2.561 -2.265 1.00 0.00 C ATOM 428 CD LYS A 26 8.107 2.050 -2.427 1.00 0.00 C ATOM 429 CE LYS A 26 8.120 0.562 -2.824 1.00 0.00 C ATOM 430 NZ LYS A 26 7.033 0.398 -3.839 1.00 0.00 N ATOM 0 H LYS A 26 8.155 2.176 0.991 1.00 0.00 H new ATOM 0 HA LYS A 26 9.667 4.606 0.277 1.00 0.00 H new ATOM 0 HB2 LYS A 26 10.878 2.906 -0.624 1.00 0.00 H new ATOM 0 HB3 LYS A 26 9.602 1.758 -0.269 1.00 0.00 H new ATOM 0 HG2 LYS A 26 9.647 3.520 -2.768 1.00 0.00 H new ATOM 0 HG3 LYS A 26 10.235 1.870 -2.724 1.00 0.00 H new ATOM 0 HD2 LYS A 26 7.557 2.181 -1.495 1.00 0.00 H new ATOM 0 HD3 LYS A 26 7.588 2.633 -3.188 1.00 0.00 H new ATOM 0 HE2 LYS A 26 9.087 0.277 -3.238 1.00 0.00 H new ATOM 0 HE3 LYS A 26 7.944 -0.075 -1.957 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 6.703 -0.588 -3.838 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 6.240 1.029 -3.604 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 7.399 0.639 -4.782 1.00 0.00 H new ATOM 444 N LYS A 27 6.749 4.447 -1.025 1.00 0.00 N ATOM 445 CA LYS A 27 5.845 5.247 -1.921 1.00 0.00 C ATOM 446 C LYS A 27 5.802 6.710 -1.467 1.00 0.00 C ATOM 447 O LYS A 27 6.298 7.581 -2.156 1.00 0.00 O ATOM 448 CB LYS A 27 4.454 4.617 -1.794 1.00 0.00 C ATOM 449 CG LYS A 27 4.157 3.837 -3.061 1.00 0.00 C ATOM 450 CD LYS A 27 2.713 4.095 -3.518 1.00 0.00 C ATOM 451 CE LYS A 27 2.530 5.580 -3.903 1.00 0.00 C ATOM 452 NZ LYS A 27 2.928 5.688 -5.342 1.00 0.00 N ATOM 0 H LYS A 27 6.276 3.764 -0.434 1.00 0.00 H new ATOM 0 HA LYS A 27 6.199 5.235 -2.952 1.00 0.00 H new ATOM 0 HB2 LYS A 27 4.415 3.958 -0.927 1.00 0.00 H new ATOM 0 HB3 LYS A 27 3.701 5.390 -1.641 1.00 0.00 H new ATOM 0 HG2 LYS A 27 4.853 4.129 -3.848 1.00 0.00 H new ATOM 0 HG3 LYS A 27 4.305 2.772 -2.884 1.00 0.00 H new ATOM 0 HD2 LYS A 27 2.475 3.459 -4.371 1.00 0.00 H new ATOM 0 HD3 LYS A 27 2.019 3.831 -2.720 1.00 0.00 H new ATOM 0 HE2 LYS A 27 1.496 5.895 -3.760 1.00 0.00 H new ATOM 0 HE3 LYS A 27 3.149 6.224 -3.278 1.00 0.00 H new ATOM 0 HZ1 LYS A 27 2.352 6.418 -5.808 1.00 0.00 H new ATOM 0 HZ2 LYS A 27 3.933 5.947 -5.406 1.00 0.00 H new ATOM 0 HZ3 LYS A 27 2.775 4.774 -5.814 1.00 0.00 H new ATOM 466 N LEU A 28 5.210 6.977 -0.312 1.00 0.00 N ATOM 467 CA LEU A 28 5.120 8.390 0.206 1.00 0.00 C ATOM 468 C LEU A 28 6.519 9.049 0.329 1.00 0.00 C ATOM 469 O LEU A 28 6.647 10.248 0.151 1.00 0.00 O ATOM 470 CB LEU A 28 4.408 8.316 1.580 1.00 0.00 C ATOM 471 CG LEU A 28 5.208 7.460 2.590 1.00 0.00 C ATOM 472 CD1 LEU A 28 5.871 8.367 3.632 1.00 0.00 C ATOM 473 CD2 LEU A 28 4.262 6.483 3.296 1.00 0.00 C ATOM 0 H LEU A 28 4.786 6.273 0.292 1.00 0.00 H new ATOM 0 HA LEU A 28 4.560 9.015 -0.489 1.00 0.00 H new ATOM 0 HB2 LEU A 28 4.278 9.322 1.978 1.00 0.00 H new ATOM 0 HB3 LEU A 28 3.412 7.893 1.452 1.00 0.00 H new ATOM 0 HG LEU A 28 5.978 6.903 2.055 1.00 0.00 H new ATOM 0 HD11 LEU A 28 6.433 7.758 4.340 1.00 0.00 H new ATOM 0 HD12 LEU A 28 6.548 9.060 3.133 1.00 0.00 H new ATOM 0 HD13 LEU A 28 5.105 8.929 4.165 1.00 0.00 H new ATOM 0 HD21 LEU A 28 4.826 5.880 4.007 1.00 0.00 H new ATOM 0 HD22 LEU A 28 3.491 7.042 3.826 1.00 0.00 H new ATOM 0 HD23 LEU A 28 3.795 5.831 2.558 1.00 0.00 H new ATOM 485 N GLN A 29 7.559 8.269 0.604 1.00 0.00 N ATOM 486 CA GLN A 29 8.950 8.838 0.710 1.00 0.00 C ATOM 487 C GLN A 29 9.555 9.036 -0.695 1.00 0.00 C ATOM 488 O GLN A 29 10.259 10.003 -0.932 1.00 0.00 O ATOM 489 CB GLN A 29 9.770 7.801 1.497 1.00 0.00 C ATOM 490 CG GLN A 29 9.522 7.969 3.003 1.00 0.00 C ATOM 491 CD GLN A 29 9.951 6.696 3.750 1.00 0.00 C ATOM 492 OE1 GLN A 29 11.105 6.315 3.714 1.00 0.00 O ATOM 493 NE2 GLN A 29 9.066 6.017 4.434 1.00 0.00 N ATOM 0 H GLN A 29 7.497 7.263 0.759 1.00 0.00 H new ATOM 0 HA GLN A 29 8.948 9.810 1.204 1.00 0.00 H new ATOM 0 HB2 GLN A 29 9.494 6.794 1.185 1.00 0.00 H new ATOM 0 HB3 GLN A 29 10.831 7.923 1.279 1.00 0.00 H new ATOM 0 HG2 GLN A 29 10.080 8.827 3.379 1.00 0.00 H new ATOM 0 HG3 GLN A 29 8.467 8.170 3.186 1.00 0.00 H new ATOM 0 HE21 GLN A 29 8.096 6.332 4.468 1.00 0.00 H new ATOM 0 HE22 GLN A 29 9.346 5.173 4.933 1.00 0.00 H new ATOM 502 N ASP A 30 9.294 8.116 -1.617 1.00 0.00 N ATOM 503 CA ASP A 30 9.856 8.216 -3.011 1.00 0.00 C ATOM 504 C ASP A 30 8.764 7.858 -4.043 1.00 0.00 C ATOM 505 O ASP A 30 8.543 6.694 -4.339 1.00 0.00 O ATOM 506 CB ASP A 30 11.027 7.198 -3.094 1.00 0.00 C ATOM 507 CG ASP A 30 11.871 7.183 -1.803 1.00 0.00 C ATOM 508 OD1 ASP A 30 12.709 8.058 -1.652 1.00 0.00 O ATOM 509 OD2 ASP A 30 11.655 6.297 -0.989 1.00 0.00 O ATOM 0 H ASP A 30 8.710 7.296 -1.455 1.00 0.00 H new ATOM 0 HA ASP A 30 10.202 9.227 -3.227 1.00 0.00 H new ATOM 0 HB2 ASP A 30 10.628 6.200 -3.278 1.00 0.00 H new ATOM 0 HB3 ASP A 30 11.665 7.448 -3.942 1.00 0.00 H new ATOM 514 N VAL A 31 8.090 8.868 -4.584 1.00 0.00 N ATOM 515 CA VAL A 31 6.987 8.677 -5.618 1.00 0.00 C ATOM 516 C VAL A 31 5.799 7.858 -5.035 1.00 0.00 C ATOM 517 O VAL A 31 5.853 6.632 -5.029 1.00 0.00 O ATOM 518 CB VAL A 31 7.635 7.988 -6.856 1.00 0.00 C ATOM 519 CG1 VAL A 31 6.601 7.866 -7.985 1.00 0.00 C ATOM 520 CG2 VAL A 31 8.825 8.818 -7.366 1.00 0.00 C ATOM 521 OXT VAL A 31 4.847 8.483 -4.600 1.00 0.00 O ATOM 0 H VAL A 31 8.263 9.845 -4.346 1.00 0.00 H new ATOM 0 HA VAL A 31 6.559 9.635 -5.912 1.00 0.00 H new ATOM 0 HB VAL A 31 7.981 6.998 -6.558 1.00 0.00 H new ATOM 0 HG11 VAL A 31 7.060 7.384 -8.848 1.00 0.00 H new ATOM 0 HG12 VAL A 31 5.756 7.269 -7.642 1.00 0.00 H new ATOM 0 HG13 VAL A 31 6.252 8.859 -8.268 1.00 0.00 H new ATOM 0 HG21 VAL A 31 9.268 8.325 -8.231 1.00 0.00 H new ATOM 0 HG22 VAL A 31 8.480 9.812 -7.652 1.00 0.00 H new ATOM 0 HG23 VAL A 31 9.572 8.907 -6.577 1.00 0.00 H new TER 531 VAL A 31