USER MOD reduce.3.24.130724 H: found=0, std=0, add=522, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 519 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 MET CE :methyl 160:sc= -0.0535 (180deg=-0.456) USER MOD Single : A 1 MET N :NH3+ -158:sc= 0.045 (180deg=-0.703) USER MOD Single : A 3 LYS NZ :NH3+ 167:sc= 1.17 (180deg=1.03) USER MOD Single : A 5 LYS NZ :NH3+ -171:sc= 0 (180deg=-0.0758) USER MOD Single : A 9 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 10 THR OG1 : rot -43:sc= 0.209 USER MOD Single : A 11 CYS SG : rot 180:sc= 0 USER MOD Single : A 12 ASN : amide:sc= 0 X(o=0,f=-0.018) USER MOD Single : A 13 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 14 CYS SG : rot -16:sc= -0.254 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 19 THR OG1 : rot 180:sc= 0 USER MOD Single : A 20 LYS NZ :NH3+ -173:sc= -0.0237 (180deg=-0.0962) USER MOD Single : A 23 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0614) USER MOD Single : A 30 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0104) USER MOD Single : A 34 SER OG : rot 180:sc= 0 USER MOD Single : A 37 LYS NZ :NH3+ -161:sc= 1.16 (180deg=1.01) USER MOD Single : A 45 THR OG1 : rot -46:sc= 0.868 USER MOD Single : A 49 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 GLN : amide:sc= -0.0123 X(o=-0.012,f=-0.017) USER MOD Single : A 60 TYR OH : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 9.490 7.920 2.395 1.00 0.00 N ATOM 2 CA MET A 1 10.291 7.769 1.179 1.00 0.00 C ATOM 3 C MET A 1 9.381 7.746 -0.030 1.00 0.00 C ATOM 4 O MET A 1 9.483 8.632 -0.869 1.00 0.00 O ATOM 5 CB MET A 1 11.208 6.540 1.198 1.00 0.00 C ATOM 6 CG MET A 1 12.332 6.652 2.226 1.00 0.00 C ATOM 7 SD MET A 1 13.592 5.361 2.082 1.00 0.00 S ATOM 8 CE MET A 1 14.372 5.883 0.527 1.00 0.00 C ATOM 0 H1 MET A 1 10.085 8.302 3.157 1.00 0.00 H new ATOM 0 H2 MET A 1 8.701 8.572 2.212 1.00 0.00 H new ATOM 0 H3 MET A 1 9.114 6.993 2.681 1.00 0.00 H new ATOM 0 HA MET A 1 10.956 8.631 1.126 1.00 0.00 H new ATOM 0 HB2 MET A 1 10.613 5.652 1.413 1.00 0.00 H new ATOM 0 HB3 MET A 1 11.641 6.401 0.207 1.00 0.00 H new ATOM 0 HG2 MET A 1 12.811 7.626 2.121 1.00 0.00 H new ATOM 0 HG3 MET A 1 11.901 6.615 3.226 1.00 0.00 H new ATOM 0 HE1 MET A 1 15.367 5.444 0.454 1.00 0.00 H new ATOM 0 HE2 MET A 1 13.765 5.549 -0.315 1.00 0.00 H new ATOM 0 HE3 MET A 1 14.453 6.970 0.507 1.00 0.00 H new ATOM 18 N LEU A 2 8.519 6.738 -0.143 1.00 0.00 N ATOM 19 CA LEU A 2 7.583 6.546 -1.242 1.00 0.00 C ATOM 20 C LEU A 2 6.159 6.665 -0.673 1.00 0.00 C ATOM 21 O LEU A 2 5.991 6.707 0.557 1.00 0.00 O ATOM 22 CB LEU A 2 7.865 5.167 -1.877 1.00 0.00 C ATOM 23 CG LEU A 2 9.143 4.999 -2.738 1.00 0.00 C ATOM 24 CD1 LEU A 2 9.126 5.893 -3.971 1.00 0.00 C ATOM 25 CD2 LEU A 2 10.489 5.245 -2.045 1.00 0.00 C ATOM 0 H LEU A 2 8.453 6.002 0.561 1.00 0.00 H new ATOM 0 HA LEU A 2 7.693 7.296 -2.025 1.00 0.00 H new ATOM 0 HB2 LEU A 2 7.908 4.433 -1.072 1.00 0.00 H new ATOM 0 HB3 LEU A 2 7.009 4.907 -2.499 1.00 0.00 H new ATOM 0 HG LEU A 2 9.091 3.938 -2.983 1.00 0.00 H new ATOM 0 HD11 LEU A 2 10.041 5.741 -4.543 1.00 0.00 H new ATOM 0 HD12 LEU A 2 8.265 5.642 -4.590 1.00 0.00 H new ATOM 0 HD13 LEU A 2 9.060 6.936 -3.663 1.00 0.00 H new ATOM 0 HD21 LEU A 2 11.299 5.094 -2.759 1.00 0.00 H new ATOM 0 HD22 LEU A 2 10.523 6.267 -1.669 1.00 0.00 H new ATOM 0 HD23 LEU A 2 10.603 4.549 -1.214 1.00 0.00 H new ATOM 37 N LYS A 3 5.135 6.809 -1.522 1.00 0.00 N ATOM 38 CA LYS A 3 3.746 6.913 -1.072 1.00 0.00 C ATOM 39 C LYS A 3 2.833 6.342 -2.154 1.00 0.00 C ATOM 40 O LYS A 3 2.578 6.987 -3.174 1.00 0.00 O ATOM 41 CB LYS A 3 3.405 8.375 -0.753 1.00 0.00 C ATOM 42 CG LYS A 3 2.001 8.518 -0.156 1.00 0.00 C ATOM 43 CD LYS A 3 1.737 9.989 0.166 1.00 0.00 C ATOM 44 CE LYS A 3 0.333 10.136 0.745 1.00 0.00 C ATOM 45 NZ LYS A 3 0.041 11.520 1.162 1.00 0.00 N ATOM 0 H LYS A 3 5.247 6.856 -2.535 1.00 0.00 H new ATOM 0 HA LYS A 3 3.600 6.339 -0.157 1.00 0.00 H new ATOM 0 HB2 LYS A 3 4.139 8.775 -0.053 1.00 0.00 H new ATOM 0 HB3 LYS A 3 3.475 8.971 -1.663 1.00 0.00 H new ATOM 0 HG2 LYS A 3 1.255 8.148 -0.859 1.00 0.00 H new ATOM 0 HG3 LYS A 3 1.914 7.915 0.748 1.00 0.00 H new ATOM 0 HD2 LYS A 3 2.476 10.355 0.878 1.00 0.00 H new ATOM 0 HD3 LYS A 3 1.836 10.594 -0.736 1.00 0.00 H new ATOM 0 HE2 LYS A 3 -0.399 9.821 0.001 1.00 0.00 H new ATOM 0 HE3 LYS A 3 0.224 9.470 1.601 1.00 0.00 H new ATOM 0 HZ1 LYS A 3 -0.979 11.621 1.340 1.00 0.00 H new ATOM 0 HZ2 LYS A 3 0.567 11.739 2.032 1.00 0.00 H new ATOM 0 HZ3 LYS A 3 0.328 12.177 0.409 1.00 0.00 H new ATOM 59 N LEU A 4 2.332 5.134 -1.916 1.00 0.00 N ATOM 60 CA LEU A 4 1.451 4.428 -2.833 1.00 0.00 C ATOM 61 C LEU A 4 0.038 4.990 -2.688 1.00 0.00 C ATOM 62 O LEU A 4 -0.360 5.404 -1.594 1.00 0.00 O ATOM 63 CB LEU A 4 1.502 2.920 -2.533 1.00 0.00 C ATOM 64 CG LEU A 4 1.269 2.032 -3.770 1.00 0.00 C ATOM 65 CD1 LEU A 4 2.505 1.990 -4.681 1.00 0.00 C ATOM 66 CD2 LEU A 4 0.957 0.607 -3.316 1.00 0.00 C ATOM 0 H LEU A 4 2.532 4.611 -1.064 1.00 0.00 H new ATOM 0 HA LEU A 4 1.772 4.570 -3.865 1.00 0.00 H new ATOM 0 HB2 LEU A 4 2.473 2.678 -2.101 1.00 0.00 H new ATOM 0 HB3 LEU A 4 0.750 2.683 -1.780 1.00 0.00 H new ATOM 0 HG LEU A 4 0.437 2.457 -4.331 1.00 0.00 H new ATOM 0 HD11 LEU A 4 2.301 1.354 -5.542 1.00 0.00 H new ATOM 0 HD12 LEU A 4 2.740 2.998 -5.022 1.00 0.00 H new ATOM 0 HD13 LEU A 4 3.353 1.588 -4.126 1.00 0.00 H new ATOM 0 HD21 LEU A 4 0.791 -0.025 -4.189 1.00 0.00 H new ATOM 0 HD22 LEU A 4 1.796 0.217 -2.739 1.00 0.00 H new ATOM 0 HD23 LEU A 4 0.061 0.611 -2.696 1.00 0.00 H new ATOM 78 N LYS A 5 -0.731 5.002 -3.774 1.00 0.00 N ATOM 79 CA LYS A 5 -2.095 5.515 -3.806 1.00 0.00 C ATOM 80 C LYS A 5 -3.018 4.468 -4.418 1.00 0.00 C ATOM 81 O LYS A 5 -2.925 4.192 -5.616 1.00 0.00 O ATOM 82 CB LYS A 5 -2.052 6.852 -4.544 1.00 0.00 C ATOM 83 CG LYS A 5 -3.347 7.645 -4.396 1.00 0.00 C ATOM 84 CD LYS A 5 -3.100 9.073 -4.895 1.00 0.00 C ATOM 85 CE LYS A 5 -4.372 9.918 -4.868 1.00 0.00 C ATOM 86 NZ LYS A 5 -5.391 9.439 -5.815 1.00 0.00 N ATOM 0 H LYS A 5 -0.414 4.647 -4.676 1.00 0.00 H new ATOM 0 HA LYS A 5 -2.507 5.703 -2.814 1.00 0.00 H new ATOM 0 HB2 LYS A 5 -1.221 7.446 -4.164 1.00 0.00 H new ATOM 0 HB3 LYS A 5 -1.859 6.673 -5.602 1.00 0.00 H new ATOM 0 HG2 LYS A 5 -4.146 7.176 -4.969 1.00 0.00 H new ATOM 0 HG3 LYS A 5 -3.667 7.657 -3.354 1.00 0.00 H new ATOM 0 HD2 LYS A 5 -2.338 9.546 -4.276 1.00 0.00 H new ATOM 0 HD3 LYS A 5 -2.709 9.039 -5.912 1.00 0.00 H new ATOM 0 HE2 LYS A 5 -4.787 9.911 -3.860 1.00 0.00 H new ATOM 0 HE3 LYS A 5 -4.121 10.953 -5.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 5 -6.167 10.129 -5.868 1.00 0.00 H new ATOM 0 HZ2 LYS A 5 -4.964 9.325 -6.756 1.00 0.00 H new ATOM 0 HZ3 LYS A 5 -5.764 8.524 -5.491 1.00 0.00 H new ATOM 100 N VAL A 6 -3.836 3.837 -3.583 1.00 0.00 N ATOM 101 CA VAL A 6 -4.788 2.794 -3.938 1.00 0.00 C ATOM 102 C VAL A 6 -6.002 3.410 -4.650 1.00 0.00 C ATOM 103 O VAL A 6 -6.348 4.580 -4.431 1.00 0.00 O ATOM 104 CB VAL A 6 -5.181 2.004 -2.663 1.00 0.00 C ATOM 105 CG1 VAL A 6 -5.951 0.714 -2.984 1.00 0.00 C ATOM 106 CG2 VAL A 6 -3.940 1.588 -1.851 1.00 0.00 C ATOM 0 H VAL A 6 -3.853 4.052 -2.586 1.00 0.00 H new ATOM 0 HA VAL A 6 -4.336 2.090 -4.636 1.00 0.00 H new ATOM 0 HB VAL A 6 -5.813 2.684 -2.092 1.00 0.00 H new ATOM 0 HG11 VAL A 6 -6.202 0.200 -2.056 1.00 0.00 H new ATOM 0 HG12 VAL A 6 -6.867 0.961 -3.521 1.00 0.00 H new ATOM 0 HG13 VAL A 6 -5.331 0.065 -3.603 1.00 0.00 H new ATOM 0 HG21 VAL A 6 -4.253 1.036 -0.965 1.00 0.00 H new ATOM 0 HG22 VAL A 6 -3.299 0.955 -2.465 1.00 0.00 H new ATOM 0 HG23 VAL A 6 -3.388 2.478 -1.548 1.00 0.00 H new ATOM 116 N GLU A 7 -6.672 2.633 -5.503 1.00 0.00 N ATOM 117 CA GLU A 7 -7.837 3.075 -6.252 1.00 0.00 C ATOM 118 C GLU A 7 -8.775 1.905 -6.595 1.00 0.00 C ATOM 119 O GLU A 7 -8.400 0.723 -6.555 1.00 0.00 O ATOM 120 CB GLU A 7 -7.317 3.798 -7.516 1.00 0.00 C ATOM 121 CG GLU A 7 -8.378 4.515 -8.356 1.00 0.00 C ATOM 122 CD GLU A 7 -9.194 5.493 -7.515 1.00 0.00 C ATOM 123 OE1 GLU A 7 -8.772 6.660 -7.354 1.00 0.00 O ATOM 124 OE2 GLU A 7 -10.260 5.112 -6.982 1.00 0.00 O ATOM 0 H GLU A 7 -6.412 1.665 -5.692 1.00 0.00 H new ATOM 0 HA GLU A 7 -8.440 3.757 -5.652 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -6.567 4.528 -7.212 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -6.813 3.067 -8.148 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -7.895 5.052 -9.173 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -9.044 3.779 -8.808 1.00 0.00 H new ATOM 131 N GLY A 8 -10.016 2.252 -6.939 1.00 0.00 N ATOM 132 CA GLY A 8 -11.091 1.365 -7.335 1.00 0.00 C ATOM 133 C GLY A 8 -12.057 1.044 -6.205 1.00 0.00 C ATOM 134 O GLY A 8 -13.228 1.423 -6.283 1.00 0.00 O ATOM 0 H GLY A 8 -10.308 3.229 -6.946 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -11.643 1.820 -8.157 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -10.665 0.436 -7.713 1.00 0.00 H new ATOM 138 N MET A 9 -11.609 0.300 -5.194 1.00 0.00 N ATOM 139 CA MET A 9 -12.457 -0.077 -4.067 1.00 0.00 C ATOM 140 C MET A 9 -12.513 1.006 -2.986 1.00 0.00 C ATOM 141 O MET A 9 -11.658 1.890 -2.919 1.00 0.00 O ATOM 142 CB MET A 9 -11.961 -1.399 -3.457 1.00 0.00 C ATOM 143 CG MET A 9 -12.234 -2.621 -4.336 1.00 0.00 C ATOM 144 SD MET A 9 -13.987 -2.855 -4.744 1.00 0.00 S ATOM 145 CE MET A 9 -14.066 -4.658 -4.799 1.00 0.00 C ATOM 0 H MET A 9 -10.655 -0.055 -5.134 1.00 0.00 H new ATOM 0 HA MET A 9 -13.469 -0.201 -4.453 1.00 0.00 H new ATOM 0 HB2 MET A 9 -10.889 -1.325 -3.275 1.00 0.00 H new ATOM 0 HB3 MET A 9 -12.440 -1.545 -2.489 1.00 0.00 H new ATOM 0 HG2 MET A 9 -11.665 -2.526 -5.261 1.00 0.00 H new ATOM 0 HG3 MET A 9 -11.867 -3.512 -3.827 1.00 0.00 H new ATOM 0 HE1 MET A 9 -15.082 -4.971 -5.039 1.00 0.00 H new ATOM 0 HE2 MET A 9 -13.382 -5.029 -5.563 1.00 0.00 H new ATOM 0 HE3 MET A 9 -13.781 -5.064 -3.829 1.00 0.00 H new ATOM 155 N THR A 10 -13.528 0.881 -2.130 1.00 0.00 N ATOM 156 CA THR A 10 -13.851 1.721 -0.983 1.00 0.00 C ATOM 157 C THR A 10 -14.319 0.770 0.151 1.00 0.00 C ATOM 158 O THR A 10 -15.300 1.011 0.859 1.00 0.00 O ATOM 159 CB THR A 10 -14.812 2.853 -1.431 1.00 0.00 C ATOM 160 OG1 THR A 10 -15.276 3.653 -0.366 1.00 0.00 O ATOM 161 CG2 THR A 10 -16.057 2.358 -2.179 1.00 0.00 C ATOM 0 H THR A 10 -14.202 0.122 -2.233 1.00 0.00 H new ATOM 0 HA THR A 10 -13.008 2.274 -0.567 1.00 0.00 H new ATOM 0 HB THR A 10 -14.184 3.438 -2.102 1.00 0.00 H new ATOM 0 HG1 THR A 10 -15.513 3.081 0.393 1.00 0.00 H new ATOM 0 HG21 THR A 10 -16.677 3.210 -2.458 1.00 0.00 H new ATOM 0 HG22 THR A 10 -15.752 1.822 -3.078 1.00 0.00 H new ATOM 0 HG23 THR A 10 -16.627 1.690 -1.534 1.00 0.00 H new ATOM 169 N CYS A 11 -13.700 -0.418 0.245 1.00 0.00 N ATOM 170 CA CYS A 11 -13.988 -1.436 1.256 1.00 0.00 C ATOM 171 C CYS A 11 -13.479 -0.957 2.627 1.00 0.00 C ATOM 172 O CYS A 11 -12.893 0.120 2.725 1.00 0.00 O ATOM 173 CB CYS A 11 -13.342 -2.771 0.843 1.00 0.00 C ATOM 174 SG CYS A 11 -14.054 -3.379 -0.714 1.00 0.00 S ATOM 0 H CYS A 11 -12.964 -0.700 -0.402 1.00 0.00 H new ATOM 0 HA CYS A 11 -15.064 -1.595 1.333 1.00 0.00 H new ATOM 0 HB2 CYS A 11 -12.266 -2.639 0.729 1.00 0.00 H new ATOM 0 HB3 CYS A 11 -13.491 -3.511 1.629 1.00 0.00 H new ATOM 0 HG CYS A 11 -13.490 -4.504 -1.039 1.00 0.00 H new ATOM 180 N ASN A 12 -13.667 -1.760 3.680 1.00 0.00 N ATOM 181 CA ASN A 12 -13.242 -1.419 5.038 1.00 0.00 C ATOM 182 C ASN A 12 -12.108 -2.333 5.473 1.00 0.00 C ATOM 183 O ASN A 12 -10.998 -1.876 5.730 1.00 0.00 O ATOM 184 CB ASN A 12 -14.394 -1.530 6.049 1.00 0.00 C ATOM 185 CG ASN A 12 -15.563 -0.618 5.748 1.00 0.00 C ATOM 186 OD1 ASN A 12 -16.355 -0.910 4.858 1.00 0.00 O ATOM 187 ND2 ASN A 12 -15.712 0.467 6.478 1.00 0.00 N ATOM 0 H ASN A 12 -14.122 -2.670 3.611 1.00 0.00 H new ATOM 0 HA ASN A 12 -12.906 -0.382 5.020 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -14.747 -2.561 6.072 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -14.014 -1.301 7.045 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -16.502 1.090 6.310 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -15.038 0.685 7.212 1.00 0.00 H new ATOM 194 N HIS A 13 -12.380 -3.643 5.523 1.00 0.00 N ATOM 195 CA HIS A 13 -11.432 -4.681 5.931 1.00 0.00 C ATOM 196 C HIS A 13 -10.142 -4.703 5.112 1.00 0.00 C ATOM 197 O HIS A 13 -9.154 -5.310 5.534 1.00 0.00 O ATOM 198 CB HIS A 13 -12.129 -6.044 5.919 1.00 0.00 C ATOM 199 CG HIS A 13 -13.038 -6.223 7.106 1.00 0.00 C ATOM 200 ND1 HIS A 13 -14.412 -6.163 7.117 1.00 0.00 N ATOM 201 CD2 HIS A 13 -12.620 -6.454 8.387 1.00 0.00 C ATOM 202 CE1 HIS A 13 -14.814 -6.365 8.381 1.00 0.00 C ATOM 203 NE2 HIS A 13 -13.758 -6.546 9.197 1.00 0.00 N ATOM 0 H HIS A 13 -13.295 -4.019 5.272 1.00 0.00 H new ATOM 0 HA HIS A 13 -11.113 -4.440 6.945 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -12.707 -6.148 5.001 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -11.379 -6.835 5.914 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -11.595 -6.549 8.715 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -15.845 -6.380 8.701 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -13.782 -6.716 10.202 1.00 0.00 H new ATOM 211 N CYS A 14 -10.144 -4.054 3.946 1.00 0.00 N ATOM 212 CA CYS A 14 -8.989 -3.963 3.082 1.00 0.00 C ATOM 213 C CYS A 14 -7.832 -3.284 3.822 1.00 0.00 C ATOM 214 O CYS A 14 -6.693 -3.610 3.522 1.00 0.00 O ATOM 215 CB CYS A 14 -9.363 -3.210 1.801 1.00 0.00 C ATOM 216 SG CYS A 14 -10.124 -1.613 2.205 1.00 0.00 S ATOM 0 H CYS A 14 -10.966 -3.573 3.579 1.00 0.00 H new ATOM 0 HA CYS A 14 -8.659 -4.963 2.801 1.00 0.00 H new ATOM 0 HB2 CYS A 14 -8.473 -3.052 1.191 1.00 0.00 H new ATOM 0 HB3 CYS A 14 -10.054 -3.809 1.208 1.00 0.00 H new ATOM 0 HG CYS A 14 -10.497 -1.613 3.450 1.00 0.00 H new ATOM 222 N VAL A 15 -8.075 -2.393 4.796 1.00 0.00 N ATOM 223 CA VAL A 15 -6.998 -1.727 5.529 1.00 0.00 C ATOM 224 C VAL A 15 -6.076 -2.758 6.198 1.00 0.00 C ATOM 225 O VAL A 15 -4.856 -2.676 6.053 1.00 0.00 O ATOM 226 CB VAL A 15 -7.578 -0.667 6.494 1.00 0.00 C ATOM 227 CG1 VAL A 15 -8.313 -1.237 7.718 1.00 0.00 C ATOM 228 CG2 VAL A 15 -6.495 0.318 6.949 1.00 0.00 C ATOM 0 H VAL A 15 -9.012 -2.120 5.091 1.00 0.00 H new ATOM 0 HA VAL A 15 -6.362 -1.179 4.834 1.00 0.00 H new ATOM 0 HB VAL A 15 -8.335 -0.148 5.906 1.00 0.00 H new ATOM 0 HG11 VAL A 15 -8.683 -0.418 8.334 1.00 0.00 H new ATOM 0 HG12 VAL A 15 -9.152 -1.849 7.386 1.00 0.00 H new ATOM 0 HG13 VAL A 15 -7.626 -1.849 8.303 1.00 0.00 H new ATOM 0 HG21 VAL A 15 -6.932 1.052 7.627 1.00 0.00 H new ATOM 0 HG22 VAL A 15 -5.703 -0.225 7.464 1.00 0.00 H new ATOM 0 HG23 VAL A 15 -6.079 0.829 6.080 1.00 0.00 H new ATOM 238 N MET A 16 -6.654 -3.761 6.871 1.00 0.00 N ATOM 239 CA MET A 16 -5.913 -4.813 7.560 1.00 0.00 C ATOM 240 C MET A 16 -5.123 -5.648 6.558 1.00 0.00 C ATOM 241 O MET A 16 -3.934 -5.923 6.746 1.00 0.00 O ATOM 242 CB MET A 16 -6.885 -5.750 8.295 1.00 0.00 C ATOM 243 CG MET A 16 -7.674 -5.108 9.435 1.00 0.00 C ATOM 244 SD MET A 16 -8.954 -6.232 10.063 1.00 0.00 S ATOM 245 CE MET A 16 -9.378 -5.374 11.599 1.00 0.00 C ATOM 0 H MET A 16 -7.666 -3.862 6.950 1.00 0.00 H new ATOM 0 HA MET A 16 -5.235 -4.338 8.269 1.00 0.00 H new ATOM 0 HB2 MET A 16 -7.591 -6.156 7.570 1.00 0.00 H new ATOM 0 HB3 MET A 16 -6.320 -6.592 8.695 1.00 0.00 H new ATOM 0 HG2 MET A 16 -6.995 -4.838 10.244 1.00 0.00 H new ATOM 0 HG3 MET A 16 -8.137 -4.185 9.086 1.00 0.00 H new ATOM 0 HE1 MET A 16 -10.157 -5.928 12.122 1.00 0.00 H new ATOM 0 HE2 MET A 16 -8.494 -5.305 12.233 1.00 0.00 H new ATOM 0 HE3 MET A 16 -9.738 -4.371 11.368 1.00 0.00 H new ATOM 255 N ALA A 17 -5.819 -6.087 5.510 1.00 0.00 N ATOM 256 CA ALA A 17 -5.260 -6.911 4.460 1.00 0.00 C ATOM 257 C ALA A 17 -4.078 -6.207 3.787 1.00 0.00 C ATOM 258 O ALA A 17 -2.980 -6.755 3.758 1.00 0.00 O ATOM 259 CB ALA A 17 -6.391 -7.285 3.496 1.00 0.00 C ATOM 0 H ALA A 17 -6.806 -5.871 5.372 1.00 0.00 H new ATOM 0 HA ALA A 17 -4.845 -7.835 4.863 1.00 0.00 H new ATOM 0 HB1 ALA A 17 -5.994 -7.907 2.694 1.00 0.00 H new ATOM 0 HB2 ALA A 17 -7.162 -7.836 4.035 1.00 0.00 H new ATOM 0 HB3 ALA A 17 -6.823 -6.378 3.072 1.00 0.00 H new ATOM 265 N VAL A 18 -4.267 -4.968 3.339 1.00 0.00 N ATOM 266 CA VAL A 18 -3.266 -4.156 2.665 1.00 0.00 C ATOM 267 C VAL A 18 -2.097 -3.834 3.595 1.00 0.00 C ATOM 268 O VAL A 18 -0.957 -4.090 3.211 1.00 0.00 O ATOM 269 CB VAL A 18 -3.950 -2.912 2.061 1.00 0.00 C ATOM 270 CG1 VAL A 18 -2.951 -1.871 1.549 1.00 0.00 C ATOM 271 CG2 VAL A 18 -4.864 -3.339 0.895 1.00 0.00 C ATOM 0 H VAL A 18 -5.160 -4.486 3.442 1.00 0.00 H new ATOM 0 HA VAL A 18 -2.821 -4.712 1.840 1.00 0.00 H new ATOM 0 HB VAL A 18 -4.527 -2.450 2.862 1.00 0.00 H new ATOM 0 HG11 VAL A 18 -3.492 -1.020 1.136 1.00 0.00 H new ATOM 0 HG12 VAL A 18 -2.321 -1.535 2.373 1.00 0.00 H new ATOM 0 HG13 VAL A 18 -2.328 -2.316 0.773 1.00 0.00 H new ATOM 0 HG21 VAL A 18 -5.346 -2.459 0.470 1.00 0.00 H new ATOM 0 HG22 VAL A 18 -4.268 -3.833 0.127 1.00 0.00 H new ATOM 0 HG23 VAL A 18 -5.625 -4.028 1.262 1.00 0.00 H new ATOM 281 N THR A 19 -2.325 -3.302 4.807 1.00 0.00 N ATOM 282 CA THR A 19 -1.217 -2.981 5.712 1.00 0.00 C ATOM 283 C THR A 19 -0.358 -4.242 5.910 1.00 0.00 C ATOM 284 O THR A 19 0.867 -4.188 5.797 1.00 0.00 O ATOM 285 CB THR A 19 -1.733 -2.299 7.005 1.00 0.00 C ATOM 286 OG1 THR A 19 -0.728 -1.503 7.607 1.00 0.00 O ATOM 287 CG2 THR A 19 -2.269 -3.244 8.079 1.00 0.00 C ATOM 0 H THR A 19 -3.252 -3.089 5.176 1.00 0.00 H new ATOM 0 HA THR A 19 -0.554 -2.232 5.280 1.00 0.00 H new ATOM 0 HB THR A 19 -2.570 -1.698 6.649 1.00 0.00 H new ATOM 0 HG1 THR A 19 -1.084 -1.085 8.419 1.00 0.00 H new ATOM 0 HG21 THR A 19 -2.603 -2.665 8.939 1.00 0.00 H new ATOM 0 HG22 THR A 19 -3.107 -3.814 7.677 1.00 0.00 H new ATOM 0 HG23 THR A 19 -1.479 -3.929 8.388 1.00 0.00 H new ATOM 295 N LYS A 20 -0.994 -5.403 6.116 1.00 0.00 N ATOM 296 CA LYS A 20 -0.302 -6.672 6.302 1.00 0.00 C ATOM 297 C LYS A 20 0.472 -7.073 5.046 1.00 0.00 C ATOM 298 O LYS A 20 1.657 -7.386 5.134 1.00 0.00 O ATOM 299 CB LYS A 20 -1.365 -7.695 6.703 1.00 0.00 C ATOM 300 CG LYS A 20 -0.829 -9.090 7.035 1.00 0.00 C ATOM 301 CD LYS A 20 -1.924 -9.919 7.732 1.00 0.00 C ATOM 302 CE LYS A 20 -2.421 -9.304 9.051 1.00 0.00 C ATOM 303 NZ LYS A 20 -1.316 -8.912 9.949 1.00 0.00 N ATOM 0 H LYS A 20 -2.010 -5.482 6.157 1.00 0.00 H new ATOM 0 HA LYS A 20 0.454 -6.603 7.084 1.00 0.00 H new ATOM 0 HB2 LYS A 20 -1.905 -7.314 7.570 1.00 0.00 H new ATOM 0 HB3 LYS A 20 -2.087 -7.783 5.891 1.00 0.00 H new ATOM 0 HG2 LYS A 20 -0.506 -9.592 6.123 1.00 0.00 H new ATOM 0 HG3 LYS A 20 0.045 -9.009 7.681 1.00 0.00 H new ATOM 0 HD2 LYS A 20 -2.769 -10.032 7.053 1.00 0.00 H new ATOM 0 HD3 LYS A 20 -1.539 -10.919 7.930 1.00 0.00 H new ATOM 0 HE2 LYS A 20 -3.033 -8.429 8.831 1.00 0.00 H new ATOM 0 HE3 LYS A 20 -3.062 -10.021 9.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 -1.704 -8.615 10.867 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 -0.678 -9.721 10.088 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 -0.787 -8.123 9.525 1.00 0.00 H new ATOM 317 N ALA A 21 -0.179 -7.060 3.882 1.00 0.00 N ATOM 318 CA ALA A 21 0.390 -7.421 2.590 1.00 0.00 C ATOM 319 C ALA A 21 1.634 -6.596 2.258 1.00 0.00 C ATOM 320 O ALA A 21 2.651 -7.146 1.830 1.00 0.00 O ATOM 321 CB ALA A 21 -0.673 -7.239 1.509 1.00 0.00 C ATOM 0 H ALA A 21 -1.159 -6.785 3.815 1.00 0.00 H new ATOM 0 HA ALA A 21 0.704 -8.464 2.634 1.00 0.00 H new ATOM 0 HB1 ALA A 21 -0.255 -7.507 0.539 1.00 0.00 H new ATOM 0 HB2 ALA A 21 -1.527 -7.881 1.726 1.00 0.00 H new ATOM 0 HB3 ALA A 21 -0.997 -6.199 1.489 1.00 0.00 H new ATOM 327 N LEU A 22 1.571 -5.283 2.472 1.00 0.00 N ATOM 328 CA LEU A 22 2.671 -4.361 2.217 1.00 0.00 C ATOM 329 C LEU A 22 3.818 -4.612 3.201 1.00 0.00 C ATOM 330 O LEU A 22 4.993 -4.526 2.849 1.00 0.00 O ATOM 331 CB LEU A 22 2.175 -2.920 2.416 1.00 0.00 C ATOM 332 CG LEU A 22 1.141 -2.397 1.402 1.00 0.00 C ATOM 333 CD1 LEU A 22 0.540 -1.102 1.966 1.00 0.00 C ATOM 334 CD2 LEU A 22 1.771 -2.127 0.035 1.00 0.00 C ATOM 0 H LEU A 22 0.736 -4.823 2.835 1.00 0.00 H new ATOM 0 HA LEU A 22 3.025 -4.513 1.197 1.00 0.00 H new ATOM 0 HB2 LEU A 22 1.742 -2.844 3.413 1.00 0.00 H new ATOM 0 HB3 LEU A 22 3.040 -2.257 2.393 1.00 0.00 H new ATOM 0 HG LEU A 22 0.371 -3.154 1.255 1.00 0.00 H new ATOM 0 HD11 LEU A 22 -0.198 -0.708 1.267 1.00 0.00 H new ATOM 0 HD12 LEU A 22 0.059 -1.310 2.922 1.00 0.00 H new ATOM 0 HD13 LEU A 22 1.331 -0.367 2.111 1.00 0.00 H new ATOM 0 HD21 LEU A 22 1.008 -1.760 -0.651 1.00 0.00 H new ATOM 0 HD22 LEU A 22 2.557 -1.379 0.138 1.00 0.00 H new ATOM 0 HD23 LEU A 22 2.198 -3.050 -0.358 1.00 0.00 H new ATOM 346 N LYS A 23 3.496 -4.919 4.457 1.00 0.00 N ATOM 347 CA LYS A 23 4.458 -5.167 5.526 1.00 0.00 C ATOM 348 C LYS A 23 5.173 -6.520 5.431 1.00 0.00 C ATOM 349 O LYS A 23 6.164 -6.695 6.139 1.00 0.00 O ATOM 350 CB LYS A 23 3.675 -4.994 6.843 1.00 0.00 C ATOM 351 CG LYS A 23 4.457 -5.154 8.151 1.00 0.00 C ATOM 352 CD LYS A 23 4.296 -6.546 8.782 1.00 0.00 C ATOM 353 CE LYS A 23 4.996 -6.573 10.143 1.00 0.00 C ATOM 354 NZ LYS A 23 4.801 -7.849 10.851 1.00 0.00 N ATOM 0 H LYS A 23 2.528 -5.004 4.767 1.00 0.00 H new ATOM 0 HA LYS A 23 5.284 -4.459 5.456 1.00 0.00 H new ATOM 0 HB2 LYS A 23 3.223 -4.002 6.839 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.859 -5.716 6.847 1.00 0.00 H new ATOM 0 HG2 LYS A 23 5.514 -4.968 7.961 1.00 0.00 H new ATOM 0 HG3 LYS A 23 4.123 -4.398 8.862 1.00 0.00 H new ATOM 0 HD2 LYS A 23 3.239 -6.784 8.900 1.00 0.00 H new ATOM 0 HD3 LYS A 23 4.722 -7.306 8.127 1.00 0.00 H new ATOM 0 HE2 LYS A 23 6.063 -6.398 10.003 1.00 0.00 H new ATOM 0 HE3 LYS A 23 4.617 -5.758 10.759 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 5.294 -7.817 11.766 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.785 -8.006 11.010 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 5.186 -8.627 10.278 1.00 0.00 H new ATOM 368 N LYS A 24 4.761 -7.453 4.564 1.00 0.00 N ATOM 369 CA LYS A 24 5.376 -8.783 4.449 1.00 0.00 C ATOM 370 C LYS A 24 6.906 -8.816 4.395 1.00 0.00 C ATOM 371 O LYS A 24 7.498 -9.506 5.227 1.00 0.00 O ATOM 372 CB LYS A 24 4.754 -9.604 3.305 1.00 0.00 C ATOM 373 CG LYS A 24 3.277 -9.924 3.591 1.00 0.00 C ATOM 374 CD LYS A 24 2.658 -10.960 2.642 1.00 0.00 C ATOM 375 CE LYS A 24 3.138 -12.393 2.914 1.00 0.00 C ATOM 376 NZ LYS A 24 2.660 -12.928 4.207 1.00 0.00 N ATOM 0 H LYS A 24 3.986 -7.306 3.917 1.00 0.00 H new ATOM 0 HA LYS A 24 5.136 -9.258 5.400 1.00 0.00 H new ATOM 0 HB2 LYS A 24 4.834 -9.049 2.370 1.00 0.00 H new ATOM 0 HB3 LYS A 24 5.311 -10.532 3.174 1.00 0.00 H new ATOM 0 HG2 LYS A 24 3.188 -10.288 4.615 1.00 0.00 H new ATOM 0 HG3 LYS A 24 2.699 -9.002 3.529 1.00 0.00 H new ATOM 0 HD2 LYS A 24 1.572 -10.924 2.733 1.00 0.00 H new ATOM 0 HD3 LYS A 24 2.900 -10.692 1.614 1.00 0.00 H new ATOM 0 HE2 LYS A 24 2.796 -13.044 2.109 1.00 0.00 H new ATOM 0 HE3 LYS A 24 4.228 -12.414 2.899 1.00 0.00 H new ATOM 0 HZ1 LYS A 24 2.885 -13.942 4.268 1.00 0.00 H new ATOM 0 HZ2 LYS A 24 3.128 -12.423 4.986 1.00 0.00 H new ATOM 0 HZ3 LYS A 24 1.631 -12.797 4.278 1.00 0.00 H new ATOM 390 N VAL A 25 7.567 -8.143 3.449 1.00 0.00 N ATOM 391 CA VAL A 25 9.033 -8.186 3.378 1.00 0.00 C ATOM 392 C VAL A 25 9.684 -7.502 4.597 1.00 0.00 C ATOM 393 O VAL A 25 9.454 -6.308 4.823 1.00 0.00 O ATOM 394 CB VAL A 25 9.568 -7.636 2.040 1.00 0.00 C ATOM 395 CG1 VAL A 25 9.252 -8.626 0.913 1.00 0.00 C ATOM 396 CG2 VAL A 25 9.026 -6.256 1.658 1.00 0.00 C ATOM 0 H VAL A 25 7.121 -7.571 2.732 1.00 0.00 H new ATOM 0 HA VAL A 25 9.323 -9.236 3.414 1.00 0.00 H new ATOM 0 HB VAL A 25 10.642 -7.516 2.179 1.00 0.00 H new ATOM 0 HG11 VAL A 25 9.631 -8.235 -0.031 1.00 0.00 H new ATOM 0 HG12 VAL A 25 9.727 -9.584 1.126 1.00 0.00 H new ATOM 0 HG13 VAL A 25 8.173 -8.764 0.842 1.00 0.00 H new ATOM 0 HG21 VAL A 25 9.455 -5.948 0.704 1.00 0.00 H new ATOM 0 HG22 VAL A 25 7.941 -6.303 1.569 1.00 0.00 H new ATOM 0 HG23 VAL A 25 9.296 -5.533 2.428 1.00 0.00 H new ATOM 406 N PRO A 26 10.473 -8.219 5.422 1.00 0.00 N ATOM 407 CA PRO A 26 11.131 -7.638 6.582 1.00 0.00 C ATOM 408 C PRO A 26 12.339 -6.823 6.100 1.00 0.00 C ATOM 409 O PRO A 26 13.439 -7.354 5.938 1.00 0.00 O ATOM 410 CB PRO A 26 11.511 -8.827 7.469 1.00 0.00 C ATOM 411 CG PRO A 26 11.777 -9.945 6.462 1.00 0.00 C ATOM 412 CD PRO A 26 10.832 -9.629 5.302 1.00 0.00 C ATOM 0 HA PRO A 26 10.508 -6.948 7.151 1.00 0.00 H new ATOM 0 HB2 PRO A 26 12.392 -8.612 8.074 1.00 0.00 H new ATOM 0 HB3 PRO A 26 10.707 -9.088 8.158 1.00 0.00 H new ATOM 0 HG2 PRO A 26 12.818 -9.952 6.139 1.00 0.00 H new ATOM 0 HG3 PRO A 26 11.570 -10.926 6.890 1.00 0.00 H new ATOM 0 HD2 PRO A 26 11.316 -9.825 4.345 1.00 0.00 H new ATOM 0 HD3 PRO A 26 9.944 -10.259 5.345 1.00 0.00 H new ATOM 420 N GLY A 27 12.133 -5.547 5.792 1.00 0.00 N ATOM 421 CA GLY A 27 13.180 -4.643 5.324 1.00 0.00 C ATOM 422 C GLY A 27 12.721 -3.191 5.366 1.00 0.00 C ATOM 423 O GLY A 27 13.525 -2.298 5.633 1.00 0.00 O ATOM 0 H GLY A 27 11.217 -5.103 5.862 1.00 0.00 H new ATOM 0 HA2 GLY A 27 14.069 -4.763 5.943 1.00 0.00 H new ATOM 0 HA3 GLY A 27 13.462 -4.908 4.305 1.00 0.00 H new ATOM 427 N VAL A 28 11.432 -2.945 5.119 1.00 0.00 N ATOM 428 CA VAL A 28 10.856 -1.609 5.144 1.00 0.00 C ATOM 429 C VAL A 28 10.485 -1.239 6.583 1.00 0.00 C ATOM 430 O VAL A 28 10.892 -0.187 7.065 1.00 0.00 O ATOM 431 CB VAL A 28 9.702 -1.522 4.123 1.00 0.00 C ATOM 432 CG1 VAL A 28 8.585 -2.565 4.303 1.00 0.00 C ATOM 433 CG2 VAL A 28 9.075 -0.125 4.075 1.00 0.00 C ATOM 0 H VAL A 28 10.758 -3.677 4.895 1.00 0.00 H new ATOM 0 HA VAL A 28 11.578 -0.856 4.827 1.00 0.00 H new ATOM 0 HB VAL A 28 10.193 -1.747 3.176 1.00 0.00 H new ATOM 0 HG11 VAL A 28 7.824 -2.418 3.537 1.00 0.00 H new ATOM 0 HG12 VAL A 28 9.004 -3.567 4.211 1.00 0.00 H new ATOM 0 HG13 VAL A 28 8.135 -2.449 5.289 1.00 0.00 H new ATOM 0 HG21 VAL A 28 8.268 -0.113 3.342 1.00 0.00 H new ATOM 0 HG22 VAL A 28 8.677 0.129 5.057 1.00 0.00 H new ATOM 0 HG23 VAL A 28 9.833 0.605 3.791 1.00 0.00 H new ATOM 443 N GLU A 29 9.758 -2.118 7.285 1.00 0.00 N ATOM 444 CA GLU A 29 9.281 -1.976 8.660 1.00 0.00 C ATOM 445 C GLU A 29 8.219 -0.870 8.808 1.00 0.00 C ATOM 446 O GLU A 29 7.175 -1.142 9.401 1.00 0.00 O ATOM 447 CB GLU A 29 10.464 -1.848 9.645 1.00 0.00 C ATOM 448 CG GLU A 29 10.140 -2.074 11.131 1.00 0.00 C ATOM 449 CD GLU A 29 9.641 -3.487 11.459 1.00 0.00 C ATOM 450 OE1 GLU A 29 10.443 -4.447 11.581 1.00 0.00 O ATOM 451 OE2 GLU A 29 8.408 -3.640 11.627 1.00 0.00 O ATOM 0 H GLU A 29 9.470 -3.007 6.876 1.00 0.00 H new ATOM 0 HA GLU A 29 8.756 -2.893 8.929 1.00 0.00 H new ATOM 0 HB2 GLU A 29 11.234 -2.561 9.350 1.00 0.00 H new ATOM 0 HB3 GLU A 29 10.894 -0.852 9.536 1.00 0.00 H new ATOM 0 HG2 GLU A 29 11.034 -1.871 11.721 1.00 0.00 H new ATOM 0 HG3 GLU A 29 9.383 -1.353 11.440 1.00 0.00 H new ATOM 458 N LYS A 30 8.407 0.332 8.250 1.00 0.00 N ATOM 459 CA LYS A 30 7.439 1.424 8.374 1.00 0.00 C ATOM 460 C LYS A 30 6.584 1.594 7.129 1.00 0.00 C ATOM 461 O LYS A 30 7.049 2.028 6.072 1.00 0.00 O ATOM 462 CB LYS A 30 8.126 2.733 8.771 1.00 0.00 C ATOM 463 CG LYS A 30 8.613 2.628 10.223 1.00 0.00 C ATOM 464 CD LYS A 30 9.196 3.942 10.748 1.00 0.00 C ATOM 465 CE LYS A 30 8.196 4.771 11.563 1.00 0.00 C ATOM 466 NZ LYS A 30 7.095 5.352 10.776 1.00 0.00 N ATOM 0 H LYS A 30 9.233 0.573 7.702 1.00 0.00 H new ATOM 0 HA LYS A 30 6.757 1.148 9.178 1.00 0.00 H new ATOM 0 HB2 LYS A 30 8.967 2.932 8.107 1.00 0.00 H new ATOM 0 HB3 LYS A 30 7.433 3.568 8.667 1.00 0.00 H new ATOM 0 HG2 LYS A 30 7.782 2.324 10.859 1.00 0.00 H new ATOM 0 HG3 LYS A 30 9.370 1.846 10.292 1.00 0.00 H new ATOM 0 HD2 LYS A 30 10.065 3.723 11.368 1.00 0.00 H new ATOM 0 HD3 LYS A 30 9.548 4.537 9.905 1.00 0.00 H new ATOM 0 HE2 LYS A 30 7.773 4.140 12.344 1.00 0.00 H new ATOM 0 HE3 LYS A 30 8.734 5.578 12.061 1.00 0.00 H new ATOM 0 HZ1 LYS A 30 6.487 5.923 11.398 1.00 0.00 H new ATOM 0 HZ2 LYS A 30 7.486 5.956 10.025 1.00 0.00 H new ATOM 0 HZ3 LYS A 30 6.533 4.588 10.349 1.00 0.00 H new ATOM 480 N VAL A 31 5.315 1.241 7.288 1.00 0.00 N ATOM 481 CA VAL A 31 4.262 1.318 6.294 1.00 0.00 C ATOM 482 C VAL A 31 3.073 1.905 7.055 1.00 0.00 C ATOM 483 O VAL A 31 2.749 1.433 8.151 1.00 0.00 O ATOM 484 CB VAL A 31 3.958 -0.069 5.698 1.00 0.00 C ATOM 485 CG1 VAL A 31 2.905 0.057 4.591 1.00 0.00 C ATOM 486 CG2 VAL A 31 5.205 -0.761 5.117 1.00 0.00 C ATOM 0 H VAL A 31 4.976 0.869 8.175 1.00 0.00 H new ATOM 0 HA VAL A 31 4.531 1.933 5.435 1.00 0.00 H new ATOM 0 HB VAL A 31 3.589 -0.684 6.519 1.00 0.00 H new ATOM 0 HG11 VAL A 31 2.695 -0.928 4.174 1.00 0.00 H new ATOM 0 HG12 VAL A 31 1.989 0.478 5.006 1.00 0.00 H new ATOM 0 HG13 VAL A 31 3.281 0.711 3.804 1.00 0.00 H new ATOM 0 HG21 VAL A 31 4.926 -1.734 4.712 1.00 0.00 H new ATOM 0 HG22 VAL A 31 5.626 -0.145 4.323 1.00 0.00 H new ATOM 0 HG23 VAL A 31 5.947 -0.895 5.904 1.00 0.00 H new ATOM 496 N GLU A 32 2.433 2.934 6.518 1.00 0.00 N ATOM 497 CA GLU A 32 1.292 3.617 7.117 1.00 0.00 C ATOM 498 C GLU A 32 0.215 3.725 6.052 1.00 0.00 C ATOM 499 O GLU A 32 0.557 3.978 4.905 1.00 0.00 O ATOM 500 CB GLU A 32 1.782 4.980 7.635 1.00 0.00 C ATOM 501 CG GLU A 32 0.757 6.128 7.576 1.00 0.00 C ATOM 502 CD GLU A 32 1.334 7.446 8.094 1.00 0.00 C ATOM 503 OE1 GLU A 32 2.550 7.523 8.375 1.00 0.00 O ATOM 504 OE2 GLU A 32 0.573 8.434 8.235 1.00 0.00 O ATOM 0 H GLU A 32 2.704 3.332 5.619 1.00 0.00 H new ATOM 0 HA GLU A 32 0.864 3.082 7.965 1.00 0.00 H new ATOM 0 HB2 GLU A 32 2.105 4.860 8.669 1.00 0.00 H new ATOM 0 HB3 GLU A 32 2.660 5.272 7.059 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.421 6.260 6.548 1.00 0.00 H new ATOM 0 HG3 GLU A 32 -0.120 5.861 8.166 1.00 0.00 H new ATOM 511 N VAL A 33 -1.056 3.482 6.381 1.00 0.00 N ATOM 512 CA VAL A 33 -2.156 3.573 5.422 1.00 0.00 C ATOM 513 C VAL A 33 -3.358 4.264 6.068 1.00 0.00 C ATOM 514 O VAL A 33 -3.679 3.978 7.226 1.00 0.00 O ATOM 515 CB VAL A 33 -2.455 2.174 4.827 1.00 0.00 C ATOM 516 CG1 VAL A 33 -2.757 1.097 5.882 1.00 0.00 C ATOM 517 CG2 VAL A 33 -3.603 2.208 3.806 1.00 0.00 C ATOM 0 H VAL A 33 -1.350 3.217 7.321 1.00 0.00 H new ATOM 0 HA VAL A 33 -1.879 4.200 4.574 1.00 0.00 H new ATOM 0 HB VAL A 33 -1.528 1.896 4.326 1.00 0.00 H new ATOM 0 HG11 VAL A 33 -2.956 0.147 5.386 1.00 0.00 H new ATOM 0 HG12 VAL A 33 -1.899 0.987 6.546 1.00 0.00 H new ATOM 0 HG13 VAL A 33 -3.630 1.392 6.464 1.00 0.00 H new ATOM 0 HG21 VAL A 33 -3.774 1.204 3.418 1.00 0.00 H new ATOM 0 HG22 VAL A 33 -4.510 2.570 4.290 1.00 0.00 H new ATOM 0 HG23 VAL A 33 -3.340 2.875 2.985 1.00 0.00 H new ATOM 527 N SER A 34 -4.034 5.162 5.343 1.00 0.00 N ATOM 528 CA SER A 34 -5.214 5.858 5.842 1.00 0.00 C ATOM 529 C SER A 34 -6.399 5.375 5.016 1.00 0.00 C ATOM 530 O SER A 34 -6.436 5.561 3.797 1.00 0.00 O ATOM 531 CB SER A 34 -5.066 7.386 5.794 1.00 0.00 C ATOM 532 OG SER A 34 -6.215 7.942 6.417 1.00 0.00 O ATOM 0 H SER A 34 -3.774 5.424 4.392 1.00 0.00 H new ATOM 0 HA SER A 34 -5.361 5.627 6.897 1.00 0.00 H new ATOM 0 HB2 SER A 34 -4.159 7.701 6.310 1.00 0.00 H new ATOM 0 HB3 SER A 34 -4.982 7.732 4.764 1.00 0.00 H new ATOM 0 HG SER A 34 -6.152 8.920 6.405 1.00 0.00 H new ATOM 538 N LEU A 35 -7.376 4.753 5.675 1.00 0.00 N ATOM 539 CA LEU A 35 -8.579 4.236 5.029 1.00 0.00 C ATOM 540 C LEU A 35 -9.459 5.365 4.472 1.00 0.00 C ATOM 541 O LEU A 35 -10.192 5.163 3.506 1.00 0.00 O ATOM 542 CB LEU A 35 -9.325 3.372 6.054 1.00 0.00 C ATOM 543 CG LEU A 35 -10.539 2.606 5.505 1.00 0.00 C ATOM 544 CD1 LEU A 35 -10.180 1.760 4.279 1.00 0.00 C ATOM 545 CD2 LEU A 35 -11.057 1.686 6.614 1.00 0.00 C ATOM 0 H LEU A 35 -7.353 4.593 6.682 1.00 0.00 H new ATOM 0 HA LEU A 35 -8.307 3.629 4.166 1.00 0.00 H new ATOM 0 HB2 LEU A 35 -8.624 2.653 6.478 1.00 0.00 H new ATOM 0 HB3 LEU A 35 -9.659 4.012 6.871 1.00 0.00 H new ATOM 0 HG LEU A 35 -11.295 3.327 5.195 1.00 0.00 H new ATOM 0 HD11 LEU A 35 -11.068 1.237 3.925 1.00 0.00 H new ATOM 0 HD12 LEU A 35 -9.801 2.408 3.488 1.00 0.00 H new ATOM 0 HD13 LEU A 35 -9.414 1.033 4.550 1.00 0.00 H new ATOM 0 HD21 LEU A 35 -11.921 1.129 6.251 1.00 0.00 H new ATOM 0 HD22 LEU A 35 -10.271 0.989 6.905 1.00 0.00 H new ATOM 0 HD23 LEU A 35 -11.348 2.285 7.477 1.00 0.00 H new ATOM 557 N GLU A 36 -9.330 6.565 5.040 1.00 0.00 N ATOM 558 CA GLU A 36 -10.060 7.772 4.660 1.00 0.00 C ATOM 559 C GLU A 36 -9.562 8.339 3.321 1.00 0.00 C ATOM 560 O GLU A 36 -10.211 9.202 2.725 1.00 0.00 O ATOM 561 CB GLU A 36 -9.797 8.855 5.728 1.00 0.00 C ATOM 562 CG GLU A 36 -10.198 8.502 7.169 1.00 0.00 C ATOM 563 CD GLU A 36 -11.702 8.604 7.413 1.00 0.00 C ATOM 564 OE1 GLU A 36 -12.492 7.876 6.778 1.00 0.00 O ATOM 565 OE2 GLU A 36 -12.126 9.402 8.282 1.00 0.00 O ATOM 0 H GLU A 36 -8.684 6.728 5.812 1.00 0.00 H new ATOM 0 HA GLU A 36 -11.115 7.513 4.574 1.00 0.00 H new ATOM 0 HB2 GLU A 36 -8.734 9.094 5.718 1.00 0.00 H new ATOM 0 HB3 GLU A 36 -10.330 9.760 5.436 1.00 0.00 H new ATOM 0 HG2 GLU A 36 -9.867 7.488 7.394 1.00 0.00 H new ATOM 0 HG3 GLU A 36 -9.678 9.167 7.858 1.00 0.00 H new ATOM 572 N LYS A 37 -8.406 7.884 2.823 1.00 0.00 N ATOM 573 CA LYS A 37 -7.812 8.384 1.580 1.00 0.00 C ATOM 574 C LYS A 37 -7.278 7.307 0.649 1.00 0.00 C ATOM 575 O LYS A 37 -7.052 7.605 -0.522 1.00 0.00 O ATOM 576 CB LYS A 37 -6.636 9.289 1.983 1.00 0.00 C ATOM 577 CG LYS A 37 -7.043 10.661 2.545 1.00 0.00 C ATOM 578 CD LYS A 37 -7.081 11.765 1.473 1.00 0.00 C ATOM 579 CE LYS A 37 -6.467 13.055 2.028 1.00 0.00 C ATOM 580 NZ LYS A 37 -4.994 12.973 2.155 1.00 0.00 N ATOM 0 H LYS A 37 -7.854 7.155 3.275 1.00 0.00 H new ATOM 0 HA LYS A 37 -8.600 8.895 1.028 1.00 0.00 H new ATOM 0 HB2 LYS A 37 -6.035 8.770 2.730 1.00 0.00 H new ATOM 0 HB3 LYS A 37 -5.999 9.443 1.112 1.00 0.00 H new ATOM 0 HG2 LYS A 37 -8.026 10.580 3.009 1.00 0.00 H new ATOM 0 HG3 LYS A 37 -6.343 10.948 3.329 1.00 0.00 H new ATOM 0 HD2 LYS A 37 -6.533 11.443 0.588 1.00 0.00 H new ATOM 0 HD3 LYS A 37 -8.110 11.946 1.162 1.00 0.00 H new ATOM 0 HE2 LYS A 37 -6.726 13.888 1.374 1.00 0.00 H new ATOM 0 HE3 LYS A 37 -6.901 13.269 3.004 1.00 0.00 H new ATOM 0 HZ1 LYS A 37 -4.661 13.707 2.812 1.00 0.00 H new ATOM 0 HZ2 LYS A 37 -4.729 12.036 2.519 1.00 0.00 H new ATOM 0 HZ3 LYS A 37 -4.557 13.119 1.223 1.00 0.00 H new ATOM 594 N GLY A 38 -7.082 6.073 1.109 1.00 0.00 N ATOM 595 CA GLY A 38 -6.534 5.024 0.260 1.00 0.00 C ATOM 596 C GLY A 38 -5.064 5.322 -0.061 1.00 0.00 C ATOM 597 O GLY A 38 -4.537 4.828 -1.053 1.00 0.00 O ATOM 0 H GLY A 38 -7.294 5.778 2.062 1.00 0.00 H new ATOM 0 HA2 GLY A 38 -6.617 4.059 0.761 1.00 0.00 H new ATOM 0 HA3 GLY A 38 -7.109 4.954 -0.663 1.00 0.00 H new ATOM 601 N GLU A 39 -4.406 6.188 0.713 1.00 0.00 N ATOM 602 CA GLU A 39 -3.009 6.557 0.534 1.00 0.00 C ATOM 603 C GLU A 39 -2.200 5.754 1.549 1.00 0.00 C ATOM 604 O GLU A 39 -2.689 5.517 2.663 1.00 0.00 O ATOM 605 CB GLU A 39 -2.842 8.080 0.692 1.00 0.00 C ATOM 606 CG GLU A 39 -2.990 8.606 2.134 1.00 0.00 C ATOM 607 CD GLU A 39 -3.172 10.129 2.212 1.00 0.00 C ATOM 608 OE1 GLU A 39 -2.618 10.870 1.367 1.00 0.00 O ATOM 609 OE2 GLU A 39 -3.879 10.612 3.122 1.00 0.00 O ATOM 0 H GLU A 39 -4.846 6.662 1.501 1.00 0.00 H new ATOM 0 HA GLU A 39 -2.648 6.322 -0.467 1.00 0.00 H new ATOM 0 HB2 GLU A 39 -1.858 8.363 0.317 1.00 0.00 H new ATOM 0 HB3 GLU A 39 -3.579 8.578 0.062 1.00 0.00 H new ATOM 0 HG2 GLU A 39 -3.846 8.121 2.604 1.00 0.00 H new ATOM 0 HG3 GLU A 39 -2.108 8.323 2.708 1.00 0.00 H new ATOM 616 N ALA A 40 -0.979 5.354 1.182 1.00 0.00 N ATOM 617 CA ALA A 40 -0.112 4.581 2.046 1.00 0.00 C ATOM 618 C ALA A 40 1.341 5.050 1.950 1.00 0.00 C ATOM 619 O ALA A 40 1.952 4.969 0.885 1.00 0.00 O ATOM 620 CB ALA A 40 -0.247 3.094 1.702 1.00 0.00 C ATOM 0 H ALA A 40 -0.572 5.563 0.271 1.00 0.00 H new ATOM 0 HA ALA A 40 -0.420 4.733 3.081 1.00 0.00 H new ATOM 0 HB1 ALA A 40 0.405 2.510 2.351 1.00 0.00 H new ATOM 0 HB2 ALA A 40 -1.280 2.779 1.847 1.00 0.00 H new ATOM 0 HB3 ALA A 40 0.038 2.934 0.662 1.00 0.00 H new ATOM 626 N LEU A 41 1.870 5.594 3.047 1.00 0.00 N ATOM 627 CA LEU A 41 3.235 6.092 3.184 1.00 0.00 C ATOM 628 C LEU A 41 4.153 4.887 3.362 1.00 0.00 C ATOM 629 O LEU A 41 3.787 3.919 4.034 1.00 0.00 O ATOM 630 CB LEU A 41 3.376 7.037 4.390 1.00 0.00 C ATOM 631 CG LEU A 41 2.895 8.476 4.128 1.00 0.00 C ATOM 632 CD1 LEU A 41 1.367 8.603 4.038 1.00 0.00 C ATOM 633 CD2 LEU A 41 3.395 9.391 5.250 1.00 0.00 C ATOM 0 H LEU A 41 1.329 5.704 3.905 1.00 0.00 H new ATOM 0 HA LEU A 41 3.502 6.662 2.294 1.00 0.00 H new ATOM 0 HB2 LEU A 41 2.813 6.625 5.227 1.00 0.00 H new ATOM 0 HB3 LEU A 41 4.422 7.066 4.693 1.00 0.00 H new ATOM 0 HG LEU A 41 3.303 8.768 3.160 1.00 0.00 H new ATOM 0 HD11 LEU A 41 1.099 9.643 3.852 1.00 0.00 H new ATOM 0 HD12 LEU A 41 0.998 7.982 3.222 1.00 0.00 H new ATOM 0 HD13 LEU A 41 0.919 8.275 4.976 1.00 0.00 H new ATOM 0 HD21 LEU A 41 3.056 10.410 5.067 1.00 0.00 H new ATOM 0 HD22 LEU A 41 3.001 9.044 6.205 1.00 0.00 H new ATOM 0 HD23 LEU A 41 4.484 9.371 5.278 1.00 0.00 H new ATOM 645 N VAL A 42 5.361 4.968 2.804 1.00 0.00 N ATOM 646 CA VAL A 42 6.345 3.902 2.851 1.00 0.00 C ATOM 647 C VAL A 42 7.724 4.499 3.142 1.00 0.00 C ATOM 648 O VAL A 42 8.217 5.353 2.392 1.00 0.00 O ATOM 649 CB VAL A 42 6.321 3.147 1.499 1.00 0.00 C ATOM 650 CG1 VAL A 42 6.980 1.777 1.653 1.00 0.00 C ATOM 651 CG2 VAL A 42 4.917 2.934 0.904 1.00 0.00 C ATOM 0 H VAL A 42 5.683 5.794 2.299 1.00 0.00 H new ATOM 0 HA VAL A 42 6.114 3.194 3.647 1.00 0.00 H new ATOM 0 HB VAL A 42 6.867 3.790 0.809 1.00 0.00 H new ATOM 0 HG11 VAL A 42 6.958 1.253 0.697 1.00 0.00 H new ATOM 0 HG12 VAL A 42 8.014 1.905 1.974 1.00 0.00 H new ATOM 0 HG13 VAL A 42 6.438 1.194 2.398 1.00 0.00 H new ATOM 0 HG21 VAL A 42 5.000 2.398 -0.041 1.00 0.00 H new ATOM 0 HG22 VAL A 42 4.312 2.352 1.599 1.00 0.00 H new ATOM 0 HG23 VAL A 42 4.444 3.901 0.732 1.00 0.00 H new ATOM 661 N GLU A 43 8.367 4.065 4.228 1.00 0.00 N ATOM 662 CA GLU A 43 9.689 4.529 4.623 1.00 0.00 C ATOM 663 C GLU A 43 10.596 3.305 4.749 1.00 0.00 C ATOM 664 O GLU A 43 10.521 2.567 5.730 1.00 0.00 O ATOM 665 CB GLU A 43 9.618 5.346 5.928 1.00 0.00 C ATOM 666 CG GLU A 43 9.479 6.863 5.708 1.00 0.00 C ATOM 667 CD GLU A 43 8.042 7.355 5.502 1.00 0.00 C ATOM 668 OE1 GLU A 43 7.368 7.575 6.530 1.00 0.00 O ATOM 669 OE2 GLU A 43 7.652 7.614 4.337 1.00 0.00 O ATOM 0 H GLU A 43 7.974 3.371 4.864 1.00 0.00 H new ATOM 0 HA GLU A 43 10.101 5.202 3.872 1.00 0.00 H new ATOM 0 HB2 GLU A 43 8.772 4.996 6.519 1.00 0.00 H new ATOM 0 HB3 GLU A 43 10.517 5.155 6.514 1.00 0.00 H new ATOM 0 HG2 GLU A 43 9.905 7.381 6.567 1.00 0.00 H new ATOM 0 HG3 GLU A 43 10.073 7.145 4.839 1.00 0.00 H new ATOM 676 N GLY A 44 11.484 3.106 3.773 1.00 0.00 N ATOM 677 CA GLY A 44 12.432 2.004 3.699 1.00 0.00 C ATOM 678 C GLY A 44 12.657 1.610 2.239 1.00 0.00 C ATOM 679 O GLY A 44 11.988 2.134 1.342 1.00 0.00 O ATOM 0 H GLY A 44 11.561 3.741 2.978 1.00 0.00 H new ATOM 0 HA2 GLY A 44 13.378 2.295 4.156 1.00 0.00 H new ATOM 0 HA3 GLY A 44 12.055 1.150 4.262 1.00 0.00 H new ATOM 683 N THR A 45 13.544 0.642 1.997 1.00 0.00 N ATOM 684 CA THR A 45 13.907 0.130 0.671 1.00 0.00 C ATOM 685 C THR A 45 12.796 -0.706 -0.006 1.00 0.00 C ATOM 686 O THR A 45 13.100 -1.630 -0.764 1.00 0.00 O ATOM 687 CB THR A 45 15.286 -0.566 0.742 1.00 0.00 C ATOM 688 OG1 THR A 45 15.700 -0.988 -0.545 1.00 0.00 O ATOM 689 CG2 THR A 45 15.332 -1.757 1.708 1.00 0.00 C ATOM 0 H THR A 45 14.050 0.174 2.749 1.00 0.00 H new ATOM 0 HA THR A 45 14.005 0.979 -0.006 1.00 0.00 H new ATOM 0 HB THR A 45 15.972 0.186 1.133 1.00 0.00 H new ATOM 0 HG1 THR A 45 14.955 -1.434 -0.998 1.00 0.00 H new ATOM 0 HG21 THR A 45 16.331 -2.192 1.702 1.00 0.00 H new ATOM 0 HG22 THR A 45 15.090 -1.418 2.715 1.00 0.00 H new ATOM 0 HG23 THR A 45 14.608 -2.508 1.394 1.00 0.00 H new ATOM 697 N ALA A 46 11.525 -0.474 0.332 1.00 0.00 N ATOM 698 CA ALA A 46 10.384 -1.157 -0.256 1.00 0.00 C ATOM 699 C ALA A 46 10.373 -0.733 -1.725 1.00 0.00 C ATOM 700 O ALA A 46 10.046 0.418 -2.034 1.00 0.00 O ATOM 701 CB ALA A 46 9.108 -0.721 0.461 1.00 0.00 C ATOM 0 H ALA A 46 11.261 0.212 1.040 1.00 0.00 H new ATOM 0 HA ALA A 46 10.445 -2.241 -0.165 1.00 0.00 H new ATOM 0 HB1 ALA A 46 8.251 -1.232 0.022 1.00 0.00 H new ATOM 0 HB2 ALA A 46 9.180 -0.976 1.518 1.00 0.00 H new ATOM 0 HB3 ALA A 46 8.981 0.356 0.355 1.00 0.00 H new ATOM 707 N ASP A 47 10.768 -1.642 -2.611 1.00 0.00 N ATOM 708 CA ASP A 47 10.847 -1.383 -4.042 1.00 0.00 C ATOM 709 C ASP A 47 9.470 -1.114 -4.656 1.00 0.00 C ATOM 710 O ASP A 47 8.501 -1.788 -4.301 1.00 0.00 O ATOM 711 CB ASP A 47 11.589 -2.530 -4.750 1.00 0.00 C ATOM 712 CG ASP A 47 12.880 -1.998 -5.361 1.00 0.00 C ATOM 713 OD1 ASP A 47 13.824 -1.689 -4.593 1.00 0.00 O ATOM 714 OD2 ASP A 47 12.897 -1.788 -6.594 1.00 0.00 O ATOM 0 H ASP A 47 11.045 -2.589 -2.351 1.00 0.00 H new ATOM 0 HA ASP A 47 11.423 -0.469 -4.190 1.00 0.00 H new ATOM 0 HB2 ASP A 47 11.811 -3.327 -4.040 1.00 0.00 H new ATOM 0 HB3 ASP A 47 10.957 -2.962 -5.526 1.00 0.00 H new ATOM 719 N PRO A 48 9.345 -0.182 -5.620 1.00 0.00 N ATOM 720 CA PRO A 48 8.063 0.138 -6.238 1.00 0.00 C ATOM 721 C PRO A 48 7.438 -1.071 -6.931 1.00 0.00 C ATOM 722 O PRO A 48 6.274 -1.373 -6.673 1.00 0.00 O ATOM 723 CB PRO A 48 8.338 1.299 -7.194 1.00 0.00 C ATOM 724 CG PRO A 48 9.834 1.201 -7.479 1.00 0.00 C ATOM 725 CD PRO A 48 10.386 0.681 -6.156 1.00 0.00 C ATOM 0 HA PRO A 48 7.323 0.425 -5.491 1.00 0.00 H new ATOM 0 HB2 PRO A 48 7.751 1.210 -8.108 1.00 0.00 H new ATOM 0 HB3 PRO A 48 8.080 2.257 -6.742 1.00 0.00 H new ATOM 0 HG2 PRO A 48 10.047 0.520 -8.303 1.00 0.00 H new ATOM 0 HG3 PRO A 48 10.261 2.168 -7.745 1.00 0.00 H new ATOM 0 HD2 PRO A 48 11.315 0.131 -6.306 1.00 0.00 H new ATOM 0 HD3 PRO A 48 10.608 1.501 -5.473 1.00 0.00 H new ATOM 733 N LYS A 49 8.204 -1.803 -7.751 1.00 0.00 N ATOM 734 CA LYS A 49 7.692 -2.980 -8.452 1.00 0.00 C ATOM 735 C LYS A 49 7.112 -3.998 -7.481 1.00 0.00 C ATOM 736 O LYS A 49 6.136 -4.661 -7.829 1.00 0.00 O ATOM 737 CB LYS A 49 8.787 -3.666 -9.280 1.00 0.00 C ATOM 738 CG LYS A 49 9.331 -2.791 -10.416 1.00 0.00 C ATOM 739 CD LYS A 49 10.269 -3.582 -11.340 1.00 0.00 C ATOM 740 CE LYS A 49 9.460 -4.502 -12.262 1.00 0.00 C ATOM 741 NZ LYS A 49 10.315 -5.364 -13.098 1.00 0.00 N ATOM 0 H LYS A 49 9.184 -1.596 -7.943 1.00 0.00 H new ATOM 0 HA LYS A 49 6.906 -2.622 -9.117 1.00 0.00 H new ATOM 0 HB2 LYS A 49 9.609 -3.945 -8.621 1.00 0.00 H new ATOM 0 HB3 LYS A 49 8.389 -4.589 -9.701 1.00 0.00 H new ATOM 0 HG2 LYS A 49 8.500 -2.390 -10.997 1.00 0.00 H new ATOM 0 HG3 LYS A 49 9.866 -1.940 -9.996 1.00 0.00 H new ATOM 0 HD2 LYS A 49 10.868 -2.894 -11.937 1.00 0.00 H new ATOM 0 HD3 LYS A 49 10.963 -4.174 -10.744 1.00 0.00 H new ATOM 0 HE2 LYS A 49 8.801 -5.126 -11.658 1.00 0.00 H new ATOM 0 HE3 LYS A 49 8.823 -3.895 -12.906 1.00 0.00 H new ATOM 0 HZ1 LYS A 49 9.718 -5.965 -13.701 1.00 0.00 H new ATOM 0 HZ2 LYS A 49 10.926 -4.772 -13.696 1.00 0.00 H new ATOM 0 HZ3 LYS A 49 10.905 -5.964 -12.487 1.00 0.00 H new ATOM 755 N ALA A 50 7.735 -4.155 -6.309 1.00 0.00 N ATOM 756 CA ALA A 50 7.296 -5.092 -5.293 1.00 0.00 C ATOM 757 C ALA A 50 5.890 -4.730 -4.832 1.00 0.00 C ATOM 758 O ALA A 50 5.008 -5.585 -4.854 1.00 0.00 O ATOM 759 CB ALA A 50 8.274 -5.096 -4.114 1.00 0.00 C ATOM 0 H ALA A 50 8.566 -3.626 -6.045 1.00 0.00 H new ATOM 0 HA ALA A 50 7.275 -6.096 -5.717 1.00 0.00 H new ATOM 0 HB1 ALA A 50 7.931 -5.804 -3.359 1.00 0.00 H new ATOM 0 HB2 ALA A 50 9.264 -5.389 -4.463 1.00 0.00 H new ATOM 0 HB3 ALA A 50 8.324 -4.098 -3.679 1.00 0.00 H new ATOM 765 N LEU A 51 5.688 -3.470 -4.436 1.00 0.00 N ATOM 766 CA LEU A 51 4.410 -2.954 -3.955 1.00 0.00 C ATOM 767 C LEU A 51 3.339 -3.041 -5.031 1.00 0.00 C ATOM 768 O LEU A 51 2.250 -3.543 -4.763 1.00 0.00 O ATOM 769 CB LEU A 51 4.561 -1.500 -3.478 1.00 0.00 C ATOM 770 CG LEU A 51 4.902 -1.419 -1.986 1.00 0.00 C ATOM 771 CD1 LEU A 51 6.235 -2.078 -1.640 1.00 0.00 C ATOM 772 CD2 LEU A 51 4.940 0.039 -1.530 1.00 0.00 C ATOM 0 H LEU A 51 6.427 -2.767 -4.442 1.00 0.00 H new ATOM 0 HA LEU A 51 4.098 -3.573 -3.114 1.00 0.00 H new ATOM 0 HB2 LEU A 51 5.343 -1.008 -4.056 1.00 0.00 H new ATOM 0 HB3 LEU A 51 3.635 -0.958 -3.668 1.00 0.00 H new ATOM 0 HG LEU A 51 4.116 -1.965 -1.464 1.00 0.00 H new ATOM 0 HD11 LEU A 51 6.419 -1.987 -0.569 1.00 0.00 H new ATOM 0 HD12 LEU A 51 6.202 -3.132 -1.914 1.00 0.00 H new ATOM 0 HD13 LEU A 51 7.038 -1.586 -2.189 1.00 0.00 H new ATOM 0 HD21 LEU A 51 5.183 0.082 -0.468 1.00 0.00 H new ATOM 0 HD22 LEU A 51 5.698 0.578 -2.098 1.00 0.00 H new ATOM 0 HD23 LEU A 51 3.966 0.498 -1.698 1.00 0.00 H new ATOM 784 N VAL A 52 3.643 -2.550 -6.233 1.00 0.00 N ATOM 785 CA VAL A 52 2.708 -2.570 -7.347 1.00 0.00 C ATOM 786 C VAL A 52 2.231 -4.010 -7.565 1.00 0.00 C ATOM 787 O VAL A 52 1.023 -4.236 -7.610 1.00 0.00 O ATOM 788 CB VAL A 52 3.356 -1.905 -8.580 1.00 0.00 C ATOM 789 CG1 VAL A 52 2.504 -2.060 -9.844 1.00 0.00 C ATOM 790 CG2 VAL A 52 3.553 -0.396 -8.337 1.00 0.00 C ATOM 0 H VAL A 52 4.545 -2.129 -6.457 1.00 0.00 H new ATOM 0 HA VAL A 52 1.815 -1.981 -7.139 1.00 0.00 H new ATOM 0 HB VAL A 52 4.311 -2.409 -8.728 1.00 0.00 H new ATOM 0 HG11 VAL A 52 3.005 -1.575 -10.682 1.00 0.00 H new ATOM 0 HG12 VAL A 52 2.370 -3.119 -10.065 1.00 0.00 H new ATOM 0 HG13 VAL A 52 1.530 -1.597 -9.685 1.00 0.00 H new ATOM 0 HG21 VAL A 52 4.011 0.057 -9.216 1.00 0.00 H new ATOM 0 HG22 VAL A 52 2.586 0.072 -8.149 1.00 0.00 H new ATOM 0 HG23 VAL A 52 4.201 -0.248 -7.473 1.00 0.00 H new ATOM 800 N GLN A 53 3.143 -4.987 -7.647 1.00 0.00 N ATOM 801 CA GLN A 53 2.747 -6.375 -7.852 1.00 0.00 C ATOM 802 C GLN A 53 1.963 -6.917 -6.654 1.00 0.00 C ATOM 803 O GLN A 53 0.964 -7.607 -6.853 1.00 0.00 O ATOM 804 CB GLN A 53 3.974 -7.264 -8.120 1.00 0.00 C ATOM 805 CG GLN A 53 3.657 -8.334 -9.170 1.00 0.00 C ATOM 806 CD GLN A 53 3.734 -7.764 -10.582 1.00 0.00 C ATOM 807 OE1 GLN A 53 4.796 -7.349 -11.029 1.00 0.00 O ATOM 808 NE2 GLN A 53 2.654 -7.738 -11.344 1.00 0.00 N ATOM 0 H GLN A 53 4.150 -4.839 -7.575 1.00 0.00 H new ATOM 0 HA GLN A 53 2.097 -6.399 -8.726 1.00 0.00 H new ATOM 0 HB2 GLN A 53 4.806 -6.648 -8.462 1.00 0.00 H new ATOM 0 HB3 GLN A 53 4.291 -7.742 -7.193 1.00 0.00 H new ATOM 0 HG2 GLN A 53 4.358 -9.163 -9.071 1.00 0.00 H new ATOM 0 HG3 GLN A 53 2.660 -8.737 -8.992 1.00 0.00 H new ATOM 0 HE21 GLN A 53 1.765 -8.081 -10.981 1.00 0.00 H new ATOM 0 HE22 GLN A 53 2.710 -7.375 -12.295 1.00 0.00 H new ATOM 817 N ALA A 54 2.405 -6.599 -5.430 1.00 0.00 N ATOM 818 CA ALA A 54 1.789 -7.040 -4.187 1.00 0.00 C ATOM 819 C ALA A 54 0.350 -6.555 -4.043 1.00 0.00 C ATOM 820 O ALA A 54 -0.434 -7.231 -3.370 1.00 0.00 O ATOM 821 CB ALA A 54 2.620 -6.587 -2.981 1.00 0.00 C ATOM 0 H ALA A 54 3.225 -6.011 -5.281 1.00 0.00 H new ATOM 0 HA ALA A 54 1.763 -8.129 -4.219 1.00 0.00 H new ATOM 0 HB1 ALA A 54 2.143 -6.927 -2.062 1.00 0.00 H new ATOM 0 HB2 ALA A 54 3.621 -7.013 -3.048 1.00 0.00 H new ATOM 0 HB3 ALA A 54 2.688 -5.499 -2.974 1.00 0.00 H new ATOM 827 N VAL A 55 0.010 -5.387 -4.593 1.00 0.00 N ATOM 828 CA VAL A 55 -1.344 -4.848 -4.540 1.00 0.00 C ATOM 829 C VAL A 55 -2.159 -5.362 -5.735 1.00 0.00 C ATOM 830 O VAL A 55 -3.316 -5.750 -5.561 1.00 0.00 O ATOM 831 CB VAL A 55 -1.309 -3.311 -4.446 1.00 0.00 C ATOM 832 CG1 VAL A 55 -2.741 -2.767 -4.436 1.00 0.00 C ATOM 833 CG2 VAL A 55 -0.627 -2.831 -3.154 1.00 0.00 C ATOM 0 H VAL A 55 0.671 -4.789 -5.089 1.00 0.00 H new ATOM 0 HA VAL A 55 -1.847 -5.199 -3.639 1.00 0.00 H new ATOM 0 HB VAL A 55 -0.746 -2.949 -5.306 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -2.717 -1.679 -4.369 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.249 -3.063 -5.354 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.278 -3.171 -3.578 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -0.624 -1.741 -3.128 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -1.172 -3.213 -2.291 1.00 0.00 H new ATOM 0 HG23 VAL A 55 0.399 -3.198 -3.126 1.00 0.00 H new ATOM 843 N GLU A 56 -1.566 -5.407 -6.933 1.00 0.00 N ATOM 844 CA GLU A 56 -2.228 -5.861 -8.150 1.00 0.00 C ATOM 845 C GLU A 56 -2.754 -7.288 -7.987 1.00 0.00 C ATOM 846 O GLU A 56 -3.889 -7.591 -8.369 1.00 0.00 O ATOM 847 CB GLU A 56 -1.244 -5.746 -9.328 1.00 0.00 C ATOM 848 CG GLU A 56 -1.898 -5.996 -10.691 1.00 0.00 C ATOM 849 CD GLU A 56 -2.991 -4.966 -10.970 1.00 0.00 C ATOM 850 OE1 GLU A 56 -2.665 -3.782 -11.228 1.00 0.00 O ATOM 851 OE2 GLU A 56 -4.190 -5.315 -10.908 1.00 0.00 O ATOM 0 H GLU A 56 -0.597 -5.124 -7.081 1.00 0.00 H new ATOM 0 HA GLU A 56 -3.093 -5.230 -8.353 1.00 0.00 H new ATOM 0 HB2 GLU A 56 -0.798 -4.751 -9.324 1.00 0.00 H new ATOM 0 HB3 GLU A 56 -0.433 -6.460 -9.186 1.00 0.00 H new ATOM 0 HG2 GLU A 56 -1.142 -5.951 -11.475 1.00 0.00 H new ATOM 0 HG3 GLU A 56 -2.324 -6.999 -10.716 1.00 0.00 H new ATOM 858 N GLU A 57 -1.958 -8.166 -7.373 1.00 0.00 N ATOM 859 CA GLU A 57 -2.349 -9.550 -7.151 1.00 0.00 C ATOM 860 C GLU A 57 -3.550 -9.664 -6.200 1.00 0.00 C ATOM 861 O GLU A 57 -4.148 -10.733 -6.129 1.00 0.00 O ATOM 862 CB GLU A 57 -1.158 -10.379 -6.641 1.00 0.00 C ATOM 863 CG GLU A 57 -0.727 -9.991 -5.221 1.00 0.00 C ATOM 864 CD GLU A 57 0.249 -10.991 -4.622 1.00 0.00 C ATOM 865 OE1 GLU A 57 -0.230 -11.993 -4.043 1.00 0.00 O ATOM 866 OE2 GLU A 57 1.480 -10.765 -4.660 1.00 0.00 O ATOM 0 H GLU A 57 -1.030 -7.934 -7.019 1.00 0.00 H new ATOM 0 HA GLU A 57 -2.664 -9.957 -8.112 1.00 0.00 H new ATOM 0 HB2 GLU A 57 -1.423 -11.436 -6.659 1.00 0.00 H new ATOM 0 HB3 GLU A 57 -0.315 -10.250 -7.319 1.00 0.00 H new ATOM 0 HG2 GLU A 57 -0.266 -9.003 -5.240 1.00 0.00 H new ATOM 0 HG3 GLU A 57 -1.608 -9.919 -4.583 1.00 0.00 H new ATOM 873 N GLU A 58 -3.943 -8.604 -5.491 1.00 0.00 N ATOM 874 CA GLU A 58 -5.063 -8.624 -4.553 1.00 0.00 C ATOM 875 C GLU A 58 -6.359 -8.084 -5.148 1.00 0.00 C ATOM 876 O GLU A 58 -7.415 -8.254 -4.534 1.00 0.00 O ATOM 877 CB GLU A 58 -4.683 -7.890 -3.263 1.00 0.00 C ATOM 878 CG GLU A 58 -3.511 -8.619 -2.600 1.00 0.00 C ATOM 879 CD GLU A 58 -3.131 -8.058 -1.240 1.00 0.00 C ATOM 880 OE1 GLU A 58 -3.190 -6.827 -1.028 1.00 0.00 O ATOM 881 OE2 GLU A 58 -2.668 -8.871 -0.407 1.00 0.00 O ATOM 0 H GLU A 58 -3.484 -7.695 -5.555 1.00 0.00 H new ATOM 0 HA GLU A 58 -5.266 -9.669 -4.318 1.00 0.00 H new ATOM 0 HB2 GLU A 58 -4.408 -6.859 -3.484 1.00 0.00 H new ATOM 0 HB3 GLU A 58 -5.536 -7.854 -2.585 1.00 0.00 H new ATOM 0 HG2 GLU A 58 -3.766 -9.673 -2.490 1.00 0.00 H new ATOM 0 HG3 GLU A 58 -2.644 -8.568 -3.259 1.00 0.00 H new ATOM 888 N GLY A 59 -6.318 -7.475 -6.333 1.00 0.00 N ATOM 889 CA GLY A 59 -7.512 -6.945 -6.971 1.00 0.00 C ATOM 890 C GLY A 59 -7.787 -5.478 -6.679 1.00 0.00 C ATOM 891 O GLY A 59 -8.888 -5.016 -6.994 1.00 0.00 O ATOM 0 H GLY A 59 -5.462 -7.338 -6.870 1.00 0.00 H new ATOM 0 HA2 GLY A 59 -7.421 -7.077 -8.049 1.00 0.00 H new ATOM 0 HA3 GLY A 59 -8.371 -7.533 -6.650 1.00 0.00 H new ATOM 895 N TYR A 60 -6.856 -4.760 -6.048 1.00 0.00 N ATOM 896 CA TYR A 60 -6.980 -3.336 -5.749 1.00 0.00 C ATOM 897 C TYR A 60 -6.050 -2.624 -6.742 1.00 0.00 C ATOM 898 O TYR A 60 -5.046 -3.219 -7.150 1.00 0.00 O ATOM 899 CB TYR A 60 -6.569 -3.037 -4.301 1.00 0.00 C ATOM 900 CG TYR A 60 -7.302 -3.824 -3.227 1.00 0.00 C ATOM 901 CD1 TYR A 60 -8.657 -3.562 -2.949 1.00 0.00 C ATOM 902 CD2 TYR A 60 -6.620 -4.811 -2.489 1.00 0.00 C ATOM 903 CE1 TYR A 60 -9.335 -4.290 -1.950 1.00 0.00 C ATOM 904 CE2 TYR A 60 -7.291 -5.547 -1.499 1.00 0.00 C ATOM 905 CZ TYR A 60 -8.654 -5.299 -1.229 1.00 0.00 C ATOM 906 OH TYR A 60 -9.310 -6.034 -0.286 1.00 0.00 O ATOM 0 H TYR A 60 -5.977 -5.163 -5.725 1.00 0.00 H new ATOM 0 HA TYR A 60 -8.011 -2.996 -5.848 1.00 0.00 H new ATOM 0 HB2 TYR A 60 -5.501 -3.229 -4.200 1.00 0.00 H new ATOM 0 HB3 TYR A 60 -6.721 -1.974 -4.113 1.00 0.00 H new ATOM 0 HD1 TYR A 60 -9.181 -2.798 -3.505 1.00 0.00 H new ATOM 0 HD2 TYR A 60 -5.575 -5.003 -2.686 1.00 0.00 H new ATOM 0 HE1 TYR A 60 -10.372 -4.078 -1.736 1.00 0.00 H new ATOM 0 HE2 TYR A 60 -6.762 -6.306 -0.942 1.00 0.00 H new ATOM 0 HH TYR A 60 -8.692 -6.683 0.111 1.00 0.00 H new ATOM 916 N LYS A 61 -6.385 -1.423 -7.225 1.00 0.00 N ATOM 917 CA LYS A 61 -5.488 -0.728 -8.156 1.00 0.00 C ATOM 918 C LYS A 61 -4.531 0.075 -7.293 1.00 0.00 C ATOM 919 O LYS A 61 -4.909 0.472 -6.189 1.00 0.00 O ATOM 920 CB LYS A 61 -6.231 0.204 -9.125 1.00 0.00 C ATOM 921 CG LYS A 61 -7.315 -0.509 -9.936 1.00 0.00 C ATOM 922 CD LYS A 61 -7.863 0.352 -11.075 1.00 0.00 C ATOM 923 CE LYS A 61 -9.088 -0.351 -11.672 1.00 0.00 C ATOM 924 NZ LYS A 61 -9.729 0.464 -12.722 1.00 0.00 N ATOM 0 H LYS A 61 -7.244 -0.923 -6.996 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.977 -1.457 -8.785 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.686 1.018 -8.560 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -5.512 0.654 -9.809 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -6.907 -1.432 -10.348 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.133 -0.790 -9.273 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -8.137 1.340 -10.705 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -7.100 0.498 -11.840 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -8.788 -1.312 -12.090 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -9.809 -0.558 -10.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -10.553 -0.044 -13.101 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -10.038 1.371 -12.317 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -9.048 0.641 -13.488 1.00 0.00 H new ATOM 938 N ALA A 62 -3.319 0.339 -7.766 1.00 0.00 N ATOM 939 CA ALA A 62 -2.343 1.113 -7.019 1.00 0.00 C ATOM 940 C ALA A 62 -1.453 1.870 -7.978 1.00 0.00 C ATOM 941 O ALA A 62 -1.123 1.369 -9.053 1.00 0.00 O ATOM 942 CB ALA A 62 -1.475 0.200 -6.153 1.00 0.00 C ATOM 0 H ALA A 62 -2.988 0.022 -8.677 1.00 0.00 H new ATOM 0 HA ALA A 62 -2.879 1.810 -6.375 1.00 0.00 H new ATOM 0 HB1 ALA A 62 -0.751 0.801 -5.603 1.00 0.00 H new ATOM 0 HB2 ALA A 62 -2.107 -0.342 -5.449 1.00 0.00 H new ATOM 0 HB3 ALA A 62 -0.947 -0.511 -6.789 1.00 0.00 H new ATOM 948 N GLU A 63 -1.019 3.046 -7.543 1.00 0.00 N ATOM 949 CA GLU A 63 -0.144 3.918 -8.293 1.00 0.00 C ATOM 950 C GLU A 63 0.948 4.421 -7.355 1.00 0.00 C ATOM 951 O GLU A 63 0.770 4.440 -6.133 1.00 0.00 O ATOM 952 CB GLU A 63 -0.962 5.078 -8.889 1.00 0.00 C ATOM 953 CG GLU A 63 -0.229 5.773 -10.043 1.00 0.00 C ATOM 954 CD GLU A 63 0.126 4.781 -11.154 1.00 0.00 C ATOM 955 OE1 GLU A 63 -0.804 4.216 -11.777 1.00 0.00 O ATOM 956 OE2 GLU A 63 1.343 4.534 -11.360 1.00 0.00 O ATOM 0 H GLU A 63 -1.277 3.424 -6.632 1.00 0.00 H new ATOM 0 HA GLU A 63 0.323 3.386 -9.122 1.00 0.00 H new ATOM 0 HB2 GLU A 63 -1.920 4.699 -9.245 1.00 0.00 H new ATOM 0 HB3 GLU A 63 -1.178 5.806 -8.108 1.00 0.00 H new ATOM 0 HG2 GLU A 63 -0.855 6.568 -10.448 1.00 0.00 H new ATOM 0 HG3 GLU A 63 0.680 6.243 -9.668 1.00 0.00 H new ATOM 963 N VAL A 64 2.100 4.759 -7.925 1.00 0.00 N ATOM 964 CA VAL A 64 3.246 5.284 -7.196 1.00 0.00 C ATOM 965 C VAL A 64 3.033 6.791 -6.980 1.00 0.00 C ATOM 966 O VAL A 64 2.048 7.355 -7.469 1.00 0.00 O ATOM 967 CB VAL A 64 4.544 4.948 -7.966 1.00 0.00 C ATOM 968 CG1 VAL A 64 4.765 3.426 -8.025 1.00 0.00 C ATOM 969 CG2 VAL A 64 4.574 5.516 -9.396 1.00 0.00 C ATOM 0 H VAL A 64 2.265 4.673 -8.928 1.00 0.00 H new ATOM 0 HA VAL A 64 3.345 4.823 -6.213 1.00 0.00 H new ATOM 0 HB VAL A 64 5.348 5.427 -7.408 1.00 0.00 H new ATOM 0 HG11 VAL A 64 5.684 3.213 -8.571 1.00 0.00 H new ATOM 0 HG12 VAL A 64 4.845 3.030 -7.012 1.00 0.00 H new ATOM 0 HG13 VAL A 64 3.923 2.956 -8.533 1.00 0.00 H new ATOM 0 HG21 VAL A 64 5.513 5.242 -9.877 1.00 0.00 H new ATOM 0 HG22 VAL A 64 3.741 5.107 -9.967 1.00 0.00 H new ATOM 0 HG23 VAL A 64 4.489 6.602 -9.358 1.00 0.00 H new ATOM 979 N LEU A 65 3.911 7.452 -6.222 1.00 0.00 N ATOM 980 CA LEU A 65 3.821 8.885 -5.971 1.00 0.00 C ATOM 981 C LEU A 65 4.328 9.576 -7.237 1.00 0.00 C ATOM 982 O LEU A 65 5.514 9.887 -7.341 1.00 0.00 O ATOM 983 CB LEU A 65 4.612 9.274 -4.707 1.00 0.00 C ATOM 984 CG LEU A 65 4.203 10.605 -4.047 1.00 0.00 C ATOM 985 CD1 LEU A 65 5.212 10.954 -2.943 1.00 0.00 C ATOM 986 CD2 LEU A 65 4.134 11.795 -5.009 1.00 0.00 C ATOM 0 H LEU A 65 4.705 7.004 -5.765 1.00 0.00 H new ATOM 0 HA LEU A 65 2.797 9.200 -5.768 1.00 0.00 H new ATOM 0 HB2 LEU A 65 4.502 8.476 -3.972 1.00 0.00 H new ATOM 0 HB3 LEU A 65 5.670 9.327 -4.965 1.00 0.00 H new ATOM 0 HG LEU A 65 3.197 10.444 -3.660 1.00 0.00 H new ATOM 0 HD11 LEU A 65 4.926 11.895 -2.473 1.00 0.00 H new ATOM 0 HD12 LEU A 65 5.220 10.162 -2.194 1.00 0.00 H new ATOM 0 HD13 LEU A 65 6.207 11.052 -3.377 1.00 0.00 H new ATOM 0 HD21 LEU A 65 3.839 12.690 -4.461 1.00 0.00 H new ATOM 0 HD22 LEU A 65 5.112 11.953 -5.462 1.00 0.00 H new ATOM 0 HD23 LEU A 65 3.401 11.590 -5.790 1.00 0.00 H new ATOM 998 N ALA A 66 3.443 9.775 -8.217 1.00 0.00 N ATOM 999 CA ALA A 66 3.784 10.422 -9.471 1.00 0.00 C ATOM 1000 C ALA A 66 4.354 11.790 -9.147 1.00 0.00 C ATOM 1001 O ALA A 66 5.481 12.084 -9.601 1.00 0.00 O ATOM 1002 CB ALA A 66 2.567 10.503 -10.402 1.00 0.00 C ATOM 0 H ALA A 66 2.466 9.488 -8.155 1.00 0.00 H new ATOM 0 HA ALA A 66 4.531 9.839 -10.010 1.00 0.00 H new ATOM 0 HB1 ALA A 66 2.853 10.992 -11.333 1.00 0.00 H new ATOM 0 HB2 ALA A 66 2.206 9.497 -10.617 1.00 0.00 H new ATOM 0 HB3 ALA A 66 1.777 11.077 -9.918 1.00 0.00 H new