USER MOD reduce.3.24.130724 H: found=0, std=0, add=327, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 324 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 24 LYS NZ :NH3+ 169:sc= 0.636 (180deg=0) USER MOD Set 1.2: A 30 TYR OH : rot 180:sc= -0.189 USER MOD Single : A 1 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 1 MET N :NH3+ 141:sc= 0.0465 (180deg=0) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 6 ASN : amide:sc= -0.874 X(o=-0.87,f=-1.1) USER MOD Single : A 8 THR OG1 : rot 180:sc= -1.01 USER MOD Single : A 10 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 101:sc= 1.3 USER MOD Single : A 17 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 18 TYR OH : rot 180:sc= 0 USER MOD Single : A 25 ASN : amide:sc= 0 X(o=0,f=-0.0019) USER MOD Single : A 26 LYS NZ :NH3+ -151:sc= 0.105 (180deg=0.0181) USER MOD Single : A 27 HIS : no HD1:sc= -1.03 K(o=-1,f=-3.8) USER MOD Single : A 29 TYR OH : rot 180:sc= 0 USER MOD Single : A 37 CYS SG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N MET A 1 6.319 -1.139 -0.414 1.00 0.22 N ATOM 2 CA MET A 1 5.118 -0.312 -0.382 1.00 71.31 C ATOM 3 C MET A 1 5.313 0.962 -1.197 1.00 42.04 C ATOM 4 O MET A 1 6.425 1.480 -1.303 1.00 22.22 O ATOM 5 CB MET A 1 4.755 0.042 1.061 1.00 11.22 C ATOM 6 CG MET A 1 3.379 0.671 1.205 1.00 54.44 C ATOM 7 SD MET A 1 2.746 0.582 2.891 1.00 45.31 S ATOM 8 CE MET A 1 2.086 -1.082 2.917 1.00 31.44 C ATOM 0 H1 MET A 1 6.473 -1.563 0.523 1.00 0.22 H new ATOM 0 H2 MET A 1 6.203 -1.893 -1.121 1.00 0.22 H new ATOM 0 H3 MET A 1 7.139 -0.551 -0.667 1.00 0.22 H new ATOM 0 HA MET A 1 4.302 -0.883 -0.824 1.00 71.31 H new ATOM 0 HB2 MET A 1 4.798 -0.861 1.670 1.00 11.22 H new ATOM 0 HB3 MET A 1 5.503 0.729 1.457 1.00 11.22 H new ATOM 0 HG2 MET A 1 3.427 1.715 0.894 1.00 54.44 H new ATOM 0 HG3 MET A 1 2.683 0.170 0.533 1.00 54.44 H new ATOM 0 HE1 MET A 1 1.657 -1.288 3.898 1.00 31.44 H new ATOM 0 HE2 MET A 1 1.312 -1.178 2.155 1.00 31.44 H new ATOM 0 HE3 MET A 1 2.886 -1.794 2.714 1.00 31.44 H new ATOM 18 N LYS A 2 4.226 1.463 -1.773 1.00 54.20 N ATOM 19 CA LYS A 2 4.276 2.678 -2.578 1.00 62.34 C ATOM 20 C LYS A 2 5.304 2.546 -3.698 1.00 74.51 C ATOM 21 O LYS A 2 6.361 3.176 -3.662 1.00 33.43 O ATOM 22 CB LYS A 2 4.616 3.883 -1.699 1.00 43.34 C ATOM 23 CG LYS A 2 3.660 4.076 -0.535 1.00 41.42 C ATOM 24 CD LYS A 2 2.957 5.421 -0.609 1.00 14.25 C ATOM 25 CE LYS A 2 1.669 5.422 0.202 1.00 64.23 C ATOM 26 NZ LYS A 2 1.683 6.465 1.265 1.00 65.34 N ATOM 0 H LYS A 2 3.298 1.046 -1.697 1.00 54.20 H new ATOM 0 HA LYS A 2 3.294 2.828 -3.026 1.00 62.34 H new ATOM 0 HB2 LYS A 2 5.628 3.765 -1.311 1.00 43.34 H new ATOM 0 HB3 LYS A 2 4.613 4.783 -2.314 1.00 43.34 H new ATOM 0 HG2 LYS A 2 2.919 3.277 -0.535 1.00 41.42 H new ATOM 0 HG3 LYS A 2 4.209 4.002 0.404 1.00 41.42 H new ATOM 0 HD2 LYS A 2 3.622 6.201 -0.239 1.00 14.25 H new ATOM 0 HD3 LYS A 2 2.734 5.659 -1.649 1.00 14.25 H new ATOM 0 HE2 LYS A 2 0.822 5.592 -0.462 1.00 64.23 H new ATOM 0 HE3 LYS A 2 1.526 4.442 0.657 1.00 64.23 H new ATOM 0 HZ1 LYS A 2 0.789 6.433 1.795 1.00 65.34 H new ATOM 0 HZ2 LYS A 2 2.476 6.289 1.914 1.00 65.34 H new ATOM 0 HZ3 LYS A 2 1.794 7.403 0.830 1.00 65.34 H new ATOM 40 N PHE A 3 4.985 1.724 -4.693 1.00 25.22 N ATOM 41 CA PHE A 3 5.881 1.510 -5.824 1.00 20.33 C ATOM 42 C PHE A 3 5.879 2.718 -6.755 1.00 41.23 C ATOM 43 O PHE A 3 5.079 3.640 -6.594 1.00 73.13 O ATOM 44 CB PHE A 3 5.470 0.255 -6.597 1.00 32.03 C ATOM 45 CG PHE A 3 6.016 -1.016 -6.012 1.00 4.35 C ATOM 46 CD1 PHE A 3 5.824 -1.316 -4.673 1.00 20.42 C ATOM 47 CD2 PHE A 3 6.723 -1.909 -6.800 1.00 63.22 C ATOM 48 CE1 PHE A 3 6.325 -2.485 -4.131 1.00 64.12 C ATOM 49 CE2 PHE A 3 7.227 -3.079 -6.264 1.00 74.52 C ATOM 50 CZ PHE A 3 7.029 -3.367 -4.928 1.00 35.21 C ATOM 0 H PHE A 3 4.114 1.196 -4.739 1.00 25.22 H new ATOM 0 HA PHE A 3 6.890 1.375 -5.436 1.00 20.33 H new ATOM 0 HB2 PHE A 3 4.382 0.195 -6.624 1.00 32.03 H new ATOM 0 HB3 PHE A 3 5.810 0.346 -7.629 1.00 32.03 H new ATOM 0 HD1 PHE A 3 5.277 -0.629 -4.045 1.00 20.42 H new ATOM 0 HD2 PHE A 3 6.882 -1.689 -7.845 1.00 63.22 H new ATOM 0 HE1 PHE A 3 6.166 -2.708 -3.086 1.00 64.12 H new ATOM 0 HE2 PHE A 3 7.775 -3.768 -6.890 1.00 74.52 H new ATOM 0 HZ PHE A 3 7.424 -4.280 -4.507 1.00 35.21 H new ATOM 60 N LYS A 4 6.782 2.707 -7.730 1.00 54.44 N ATOM 61 CA LYS A 4 6.886 3.801 -8.690 1.00 34.45 C ATOM 62 C LYS A 4 6.570 3.317 -10.102 1.00 0.55 C ATOM 63 O LYS A 4 6.061 4.075 -10.928 1.00 64.23 O ATOM 64 CB LYS A 4 8.289 4.410 -8.649 1.00 52.03 C ATOM 65 CG LYS A 4 8.781 4.711 -7.244 1.00 62.32 C ATOM 66 CD LYS A 4 9.665 3.595 -6.712 1.00 60.14 C ATOM 67 CE LYS A 4 10.056 3.836 -5.262 1.00 54.44 C ATOM 68 NZ LYS A 4 11.532 3.802 -5.073 1.00 2.24 N ATOM 0 H LYS A 4 7.453 1.953 -7.877 1.00 54.44 H new ATOM 0 HA LYS A 4 6.158 4.564 -8.415 1.00 34.45 H new ATOM 0 HB2 LYS A 4 8.987 3.725 -9.130 1.00 52.03 H new ATOM 0 HB3 LYS A 4 8.293 5.331 -9.231 1.00 52.03 H new ATOM 0 HG2 LYS A 4 9.338 5.648 -7.245 1.00 62.32 H new ATOM 0 HG3 LYS A 4 7.927 4.848 -6.580 1.00 62.32 H new ATOM 0 HD2 LYS A 4 9.140 2.643 -6.795 1.00 60.14 H new ATOM 0 HD3 LYS A 4 10.564 3.518 -7.324 1.00 60.14 H new ATOM 0 HE2 LYS A 4 9.671 4.803 -4.938 1.00 54.44 H new ATOM 0 HE3 LYS A 4 9.591 3.079 -4.630 1.00 54.44 H new ATOM 0 HZ1 LYS A 4 11.758 3.970 -4.072 1.00 2.24 H new ATOM 0 HZ2 LYS A 4 11.897 2.871 -5.358 1.00 2.24 H new ATOM 0 HZ3 LYS A 4 11.974 4.541 -5.657 1.00 2.24 H new ATOM 82 N PHE A 5 6.874 2.052 -10.371 1.00 14.03 N ATOM 83 CA PHE A 5 6.622 1.468 -11.683 1.00 33.11 C ATOM 84 C PHE A 5 5.211 0.891 -11.760 1.00 1.23 C ATOM 85 O PHE A 5 4.577 0.913 -12.814 1.00 20.33 O ATOM 86 CB PHE A 5 7.649 0.374 -11.984 1.00 11.54 C ATOM 87 CG PHE A 5 9.064 0.877 -12.028 1.00 54.05 C ATOM 88 CD1 PHE A 5 9.986 0.476 -11.076 1.00 30.24 C ATOM 89 CD2 PHE A 5 9.471 1.751 -13.023 1.00 50.14 C ATOM 90 CE1 PHE A 5 11.289 0.936 -11.114 1.00 53.12 C ATOM 91 CE2 PHE A 5 10.772 2.214 -13.067 1.00 44.44 C ATOM 92 CZ PHE A 5 11.682 1.807 -12.111 1.00 0.40 C ATOM 0 H PHE A 5 7.295 1.412 -9.698 1.00 14.03 H new ATOM 0 HA PHE A 5 6.714 2.258 -12.428 1.00 33.11 H new ATOM 0 HB2 PHE A 5 7.572 -0.405 -11.225 1.00 11.54 H new ATOM 0 HB3 PHE A 5 7.406 -0.088 -12.941 1.00 11.54 H new ATOM 0 HD1 PHE A 5 9.683 -0.205 -10.294 1.00 30.24 H new ATOM 0 HD2 PHE A 5 8.764 2.074 -13.772 1.00 50.14 H new ATOM 0 HE1 PHE A 5 11.998 0.615 -10.365 1.00 53.12 H new ATOM 0 HE2 PHE A 5 11.077 2.894 -13.849 1.00 44.44 H new ATOM 0 HZ PHE A 5 12.699 2.169 -12.143 1.00 0.40 H new ATOM 102 N ASN A 6 4.727 0.375 -10.634 1.00 50.55 N ATOM 103 CA ASN A 6 3.392 -0.209 -10.574 1.00 10.53 C ATOM 104 C ASN A 6 2.347 0.765 -11.111 1.00 4.10 C ATOM 105 O ASN A 6 2.573 1.972 -11.195 1.00 0.52 O ATOM 106 CB ASN A 6 3.049 -0.600 -9.135 1.00 13.51 C ATOM 107 CG ASN A 6 3.268 -2.076 -8.869 1.00 62.31 C ATOM 108 OD1 ASN A 6 2.315 -2.835 -8.692 1.00 52.03 O ATOM 109 ND2 ASN A 6 4.529 -2.491 -8.839 1.00 44.04 N ATOM 0 H ASN A 6 5.239 0.350 -9.752 1.00 50.55 H new ATOM 0 HA ASN A 6 3.385 -1.102 -11.198 1.00 10.53 H new ATOM 0 HB2 ASN A 6 3.660 -0.015 -8.447 1.00 13.51 H new ATOM 0 HB3 ASN A 6 2.008 -0.347 -8.931 1.00 13.51 H new ATOM 0 HD21 ASN A 6 4.738 -3.474 -8.664 1.00 44.04 H new ATOM 0 HD22 ASN A 6 5.288 -1.827 -8.991 1.00 44.04 H new ATOM 116 N PRO A 7 1.175 0.229 -11.483 1.00 45.34 N ATOM 117 CA PRO A 7 0.072 1.033 -12.018 1.00 20.12 C ATOM 118 C PRO A 7 -0.562 1.926 -10.957 1.00 22.24 C ATOM 119 O PRO A 7 -1.025 3.028 -11.253 1.00 21.12 O ATOM 120 CB PRO A 7 -0.931 -0.018 -12.501 1.00 23.24 C ATOM 121 CG PRO A 7 -0.643 -1.224 -11.674 1.00 51.12 C ATOM 122 CD PRO A 7 0.837 -1.202 -11.411 1.00 42.00 C ATOM 0 HA PRO A 7 0.406 1.714 -12.800 1.00 20.12 H new ATOM 0 HB2 PRO A 7 -1.958 0.321 -12.362 1.00 23.24 H new ATOM 0 HB3 PRO A 7 -0.805 -0.227 -13.563 1.00 23.24 H new ATOM 0 HG2 PRO A 7 -1.206 -1.201 -10.741 1.00 51.12 H new ATOM 0 HG3 PRO A 7 -0.933 -2.135 -12.198 1.00 51.12 H new ATOM 0 HD2 PRO A 7 1.078 -1.623 -10.435 1.00 42.00 H new ATOM 0 HD3 PRO A 7 1.386 -1.782 -12.153 1.00 42.00 H new ATOM 130 N THR A 8 -0.579 1.444 -9.718 1.00 13.04 N ATOM 131 CA THR A 8 -1.157 2.198 -8.612 1.00 42.24 C ATOM 132 C THR A 8 -0.463 3.545 -8.444 1.00 23.14 C ATOM 133 O THR A 8 -1.006 4.461 -7.828 1.00 42.43 O ATOM 134 CB THR A 8 -1.063 1.416 -7.289 1.00 32.22 C ATOM 135 OG1 THR A 8 -1.955 1.981 -6.321 1.00 45.43 O ATOM 136 CG2 THR A 8 0.359 1.435 -6.748 1.00 54.03 C ATOM 0 H THR A 8 -0.199 0.535 -9.455 1.00 13.04 H new ATOM 0 HA THR A 8 -2.207 2.361 -8.855 1.00 42.24 H new ATOM 0 HB THR A 8 -1.347 0.382 -7.484 1.00 32.22 H new ATOM 0 HG1 THR A 8 -1.890 1.477 -5.483 1.00 45.43 H new ATOM 0 HG21 THR A 8 0.400 0.876 -5.813 1.00 54.03 H new ATOM 0 HG22 THR A 8 1.031 0.977 -7.474 1.00 54.03 H new ATOM 0 HG23 THR A 8 0.666 2.465 -6.569 1.00 54.03 H new ATOM 144 N GLY A 9 0.742 3.658 -8.995 1.00 51.02 N ATOM 145 CA GLY A 9 1.490 4.897 -8.895 1.00 3.33 C ATOM 146 C GLY A 9 0.681 6.101 -9.336 1.00 31.24 C ATOM 147 O GLY A 9 0.735 7.159 -8.708 1.00 54.11 O ATOM 0 H GLY A 9 1.213 2.913 -9.509 1.00 51.02 H new ATOM 0 HA2 GLY A 9 1.815 5.039 -7.864 1.00 3.33 H new ATOM 0 HA3 GLY A 9 2.390 4.825 -9.506 1.00 3.33 H new ATOM 151 N THR A 10 -0.071 5.941 -10.420 1.00 54.21 N ATOM 152 CA THR A 10 -0.893 7.024 -10.946 1.00 71.33 C ATOM 153 C THR A 10 -2.142 7.230 -10.096 1.00 65.52 C ATOM 154 O THR A 10 -2.439 8.348 -9.675 1.00 34.40 O ATOM 155 CB THR A 10 -1.316 6.751 -12.402 1.00 54.01 C ATOM 156 OG1 THR A 10 -0.159 6.526 -13.215 1.00 11.22 O ATOM 157 CG2 THR A 10 -2.116 7.918 -12.961 1.00 3.51 C ATOM 0 H THR A 10 -0.128 5.072 -10.951 1.00 54.21 H new ATOM 0 HA THR A 10 -0.283 7.927 -10.915 1.00 71.33 H new ATOM 0 HB THR A 10 -1.945 5.861 -12.413 1.00 54.01 H new ATOM 0 HG1 THR A 10 -0.437 6.352 -14.138 1.00 11.22 H new ATOM 0 HG21 THR A 10 -2.404 7.702 -13.990 1.00 3.51 H new ATOM 0 HG22 THR A 10 -3.011 8.067 -12.358 1.00 3.51 H new ATOM 0 HG23 THR A 10 -1.507 8.822 -12.936 1.00 3.51 H new ATOM 165 N ILE A 11 -2.867 6.145 -9.847 1.00 74.11 N ATOM 166 CA ILE A 11 -4.083 6.207 -9.045 1.00 40.41 C ATOM 167 C ILE A 11 -3.814 6.851 -7.689 1.00 32.52 C ATOM 168 O ILE A 11 -4.465 7.825 -7.312 1.00 33.14 O ATOM 169 CB ILE A 11 -4.686 4.807 -8.826 1.00 43.23 C ATOM 170 CG1 ILE A 11 -5.049 4.169 -10.169 1.00 15.24 C ATOM 171 CG2 ILE A 11 -5.909 4.892 -7.925 1.00 63.23 C ATOM 172 CD1 ILE A 11 -4.059 3.122 -10.628 1.00 34.22 C ATOM 0 H ILE A 11 -2.634 5.213 -10.189 1.00 74.11 H new ATOM 0 HA ILE A 11 -4.796 6.817 -9.600 1.00 40.41 H new ATOM 0 HB ILE A 11 -3.942 4.179 -8.336 1.00 43.23 H new ATOM 0 HG12 ILE A 11 -6.036 3.714 -10.091 1.00 15.24 H new ATOM 0 HG13 ILE A 11 -5.117 4.950 -10.926 1.00 15.24 H new ATOM 0 HG21 ILE A 11 -6.324 3.895 -7.780 1.00 63.23 H new ATOM 0 HG22 ILE A 11 -5.622 5.310 -6.960 1.00 63.23 H new ATOM 0 HG23 ILE A 11 -6.659 5.533 -8.389 1.00 63.23 H new ATOM 0 HD11 ILE A 11 -4.380 2.713 -11.586 1.00 34.22 H new ATOM 0 HD12 ILE A 11 -3.074 3.576 -10.739 1.00 34.22 H new ATOM 0 HD13 ILE A 11 -4.008 2.321 -9.890 1.00 34.22 H new ATOM 184 N VAL A 12 -2.849 6.300 -6.960 1.00 30.55 N ATOM 185 CA VAL A 12 -2.491 6.821 -5.646 1.00 32.12 C ATOM 186 C VAL A 12 -2.174 8.311 -5.713 1.00 71.54 C ATOM 187 O VAL A 12 -2.400 9.049 -4.754 1.00 43.04 O ATOM 188 CB VAL A 12 -1.279 6.075 -5.057 1.00 43.33 C ATOM 189 CG1 VAL A 12 -0.846 6.711 -3.745 1.00 34.13 C ATOM 190 CG2 VAL A 12 -1.602 4.601 -4.864 1.00 53.54 C ATOM 0 H VAL A 12 -2.301 5.493 -7.257 1.00 30.55 H new ATOM 0 HA VAL A 12 -3.354 6.665 -4.998 1.00 32.12 H new ATOM 0 HB VAL A 12 -0.450 6.152 -5.761 1.00 43.33 H new ATOM 0 HG11 VAL A 12 0.011 6.170 -3.344 1.00 34.13 H new ATOM 0 HG12 VAL A 12 -0.570 7.751 -3.918 1.00 34.13 H new ATOM 0 HG13 VAL A 12 -1.668 6.668 -3.031 1.00 34.13 H new ATOM 0 HG21 VAL A 12 -0.734 4.090 -4.447 1.00 53.54 H new ATOM 0 HG22 VAL A 12 -2.445 4.500 -4.181 1.00 53.54 H new ATOM 0 HG23 VAL A 12 -1.858 4.156 -5.825 1.00 53.54 H new ATOM 200 N LYS A 13 -1.650 8.747 -6.853 1.00 63.05 N ATOM 201 CA LYS A 13 -1.302 10.150 -7.049 1.00 74.51 C ATOM 202 C LYS A 13 -2.550 10.988 -7.310 1.00 62.42 C ATOM 203 O LYS A 13 -2.627 12.148 -6.905 1.00 33.42 O ATOM 204 CB LYS A 13 -0.323 10.296 -8.216 1.00 72.20 C ATOM 205 CG LYS A 13 -0.904 11.037 -9.408 1.00 4.53 C ATOM 206 CD LYS A 13 0.104 11.150 -10.539 1.00 62.03 C ATOM 207 CE LYS A 13 0.764 12.520 -10.564 1.00 0.22 C ATOM 208 NZ LYS A 13 1.360 12.825 -11.894 1.00 23.11 N ATOM 0 H LYS A 13 -1.457 8.149 -7.656 1.00 63.05 H new ATOM 0 HA LYS A 13 -0.827 10.512 -6.137 1.00 74.51 H new ATOM 0 HB2 LYS A 13 0.566 10.823 -7.870 1.00 72.20 H new ATOM 0 HB3 LYS A 13 -0.002 9.305 -8.536 1.00 72.20 H new ATOM 0 HG2 LYS A 13 -1.794 10.517 -9.763 1.00 4.53 H new ATOM 0 HG3 LYS A 13 -1.220 12.034 -9.100 1.00 4.53 H new ATOM 0 HD2 LYS A 13 0.867 10.380 -10.426 1.00 62.03 H new ATOM 0 HD3 LYS A 13 -0.394 10.968 -11.491 1.00 62.03 H new ATOM 0 HE2 LYS A 13 0.027 13.283 -10.313 1.00 0.22 H new ATOM 0 HE3 LYS A 13 1.540 12.563 -9.800 1.00 0.22 H new ATOM 0 HZ1 LYS A 13 1.800 13.767 -11.870 1.00 23.11 H new ATOM 0 HZ2 LYS A 13 2.082 12.112 -12.123 1.00 23.11 H new ATOM 0 HZ3 LYS A 13 0.615 12.809 -12.620 1.00 23.11 H new ATOM 222 N LYS A 14 -3.525 10.393 -7.989 1.00 33.14 N ATOM 223 CA LYS A 14 -4.771 11.083 -8.302 1.00 20.22 C ATOM 224 C LYS A 14 -5.683 11.140 -7.081 1.00 34.42 C ATOM 225 O LYS A 14 -6.206 12.199 -6.732 1.00 51.13 O ATOM 226 CB LYS A 14 -5.490 10.382 -9.457 1.00 22.23 C ATOM 227 CG LYS A 14 -4.731 10.442 -10.771 1.00 55.23 C ATOM 228 CD LYS A 14 -4.403 11.874 -11.160 1.00 63.22 C ATOM 229 CE LYS A 14 -3.738 11.942 -12.526 1.00 64.54 C ATOM 230 NZ LYS A 14 -4.697 12.345 -13.591 1.00 74.12 N ATOM 0 H LYS A 14 -3.476 9.434 -8.333 1.00 33.14 H new ATOM 0 HA LYS A 14 -4.528 12.103 -8.599 1.00 20.22 H new ATOM 0 HB2 LYS A 14 -5.656 9.338 -9.190 1.00 22.23 H new ATOM 0 HB3 LYS A 14 -6.471 10.837 -9.593 1.00 22.23 H new ATOM 0 HG2 LYS A 14 -3.809 9.867 -10.686 1.00 55.23 H new ATOM 0 HG3 LYS A 14 -5.326 9.977 -11.557 1.00 55.23 H new ATOM 0 HD2 LYS A 14 -5.317 12.468 -11.169 1.00 63.22 H new ATOM 0 HD3 LYS A 14 -3.744 12.314 -10.411 1.00 63.22 H new ATOM 0 HE2 LYS A 14 -2.913 12.653 -12.493 1.00 64.54 H new ATOM 0 HE3 LYS A 14 -3.311 10.969 -12.771 1.00 64.54 H new ATOM 0 HZ1 LYS A 14 -4.205 12.380 -14.506 1.00 74.12 H new ATOM 0 HZ2 LYS A 14 -5.472 11.653 -13.640 1.00 74.12 H new ATOM 0 HZ3 LYS A 14 -5.085 13.284 -13.371 1.00 74.12 H new ATOM 244 N LEU A 15 -5.870 9.995 -6.434 1.00 23.44 N ATOM 245 CA LEU A 15 -6.718 9.914 -5.250 1.00 12.35 C ATOM 246 C LEU A 15 -6.246 10.887 -4.174 1.00 4.10 C ATOM 247 O LEU A 15 -7.048 11.418 -3.405 1.00 41.44 O ATOM 248 CB LEU A 15 -6.722 8.488 -4.697 1.00 35.11 C ATOM 249 CG LEU A 15 -7.715 7.521 -5.343 1.00 61.32 C ATOM 250 CD1 LEU A 15 -9.112 7.734 -4.781 1.00 24.03 C ATOM 251 CD2 LEU A 15 -7.716 7.689 -6.856 1.00 24.14 C ATOM 0 H LEU A 15 -5.446 9.109 -6.710 1.00 23.44 H new ATOM 0 HA LEU A 15 -7.732 10.187 -5.541 1.00 12.35 H new ATOM 0 HB2 LEU A 15 -5.719 8.074 -4.806 1.00 35.11 H new ATOM 0 HB3 LEU A 15 -6.933 8.534 -3.629 1.00 35.11 H new ATOM 0 HG LEU A 15 -7.404 6.503 -5.110 1.00 61.32 H new ATOM 0 HD11 LEU A 15 -9.804 7.037 -5.253 1.00 24.03 H new ATOM 0 HD12 LEU A 15 -9.101 7.562 -3.705 1.00 24.03 H new ATOM 0 HD13 LEU A 15 -9.433 8.756 -4.982 1.00 24.03 H new ATOM 0 HD21 LEU A 15 -8.428 6.993 -7.299 1.00 24.14 H new ATOM 0 HD22 LEU A 15 -8.002 8.710 -7.109 1.00 24.14 H new ATOM 0 HD23 LEU A 15 -6.719 7.484 -7.245 1.00 24.14 H new ATOM 263 N THR A 16 -4.937 11.119 -4.126 1.00 32.50 N ATOM 264 CA THR A 16 -4.357 12.028 -3.146 1.00 14.10 C ATOM 265 C THR A 16 -4.638 13.481 -3.511 1.00 51.31 C ATOM 266 O THR A 16 -4.731 14.343 -2.637 1.00 64.13 O ATOM 267 CB THR A 16 -2.835 11.826 -3.024 1.00 13.23 C ATOM 268 OG1 THR A 16 -2.551 10.487 -2.603 1.00 0.31 O ATOM 269 CG2 THR A 16 -2.236 12.813 -2.032 1.00 74.45 C ATOM 0 H THR A 16 -4.259 10.689 -4.755 1.00 32.50 H new ATOM 0 HA THR A 16 -4.824 11.800 -2.188 1.00 14.10 H new ATOM 0 HB THR A 16 -2.387 12.002 -4.002 1.00 13.23 H new ATOM 0 HG1 THR A 16 -2.283 9.950 -3.378 1.00 0.31 H new ATOM 0 HG21 THR A 16 -1.160 12.651 -1.962 1.00 74.45 H new ATOM 0 HG22 THR A 16 -2.429 13.831 -2.370 1.00 74.45 H new ATOM 0 HG23 THR A 16 -2.689 12.664 -1.052 1.00 74.45 H new ATOM 277 N GLN A 17 -4.773 13.746 -4.807 1.00 31.44 N ATOM 278 CA GLN A 17 -5.043 15.096 -5.286 1.00 74.11 C ATOM 279 C GLN A 17 -6.288 15.672 -4.618 1.00 62.34 C ATOM 280 O GLN A 17 -6.433 16.888 -4.498 1.00 11.40 O ATOM 281 CB GLN A 17 -5.220 15.094 -6.806 1.00 1.44 C ATOM 282 CG GLN A 17 -4.791 16.393 -7.469 1.00 54.21 C ATOM 283 CD GLN A 17 -4.028 16.165 -8.759 1.00 10.51 C ATOM 284 OE1 GLN A 17 -4.575 16.313 -9.852 1.00 52.11 O ATOM 285 NE2 GLN A 17 -2.756 15.804 -8.638 1.00 70.23 N ATOM 0 H GLN A 17 -4.700 13.044 -5.543 1.00 31.44 H new ATOM 0 HA GLN A 17 -4.191 15.724 -5.027 1.00 74.11 H new ATOM 0 HB2 GLN A 17 -4.644 14.272 -7.230 1.00 1.44 H new ATOM 0 HB3 GLN A 17 -6.267 14.904 -7.041 1.00 1.44 H new ATOM 0 HG2 GLN A 17 -5.673 17.000 -7.675 1.00 54.21 H new ATOM 0 HG3 GLN A 17 -4.168 16.961 -6.778 1.00 54.21 H new ATOM 0 HE21 GLN A 17 -2.343 15.693 -7.712 1.00 70.23 H new ATOM 0 HE22 GLN A 17 -2.192 15.638 -9.471 1.00 70.23 H new ATOM 294 N TYR A 18 -7.183 14.790 -4.186 1.00 43.34 N ATOM 295 CA TYR A 18 -8.416 15.211 -3.533 1.00 54.22 C ATOM 296 C TYR A 18 -8.264 15.189 -2.015 1.00 51.13 C ATOM 297 O TYR A 18 -8.925 15.945 -1.304 1.00 21.12 O ATOM 298 CB TYR A 18 -9.575 14.306 -3.954 1.00 34.12 C ATOM 299 CG TYR A 18 -9.855 14.331 -5.440 1.00 10.25 C ATOM 300 CD1 TYR A 18 -9.022 13.670 -6.334 1.00 51.42 C ATOM 301 CD2 TYR A 18 -10.951 15.016 -5.949 1.00 12.33 C ATOM 302 CE1 TYR A 18 -9.273 13.691 -7.693 1.00 11.24 C ATOM 303 CE2 TYR A 18 -11.211 15.041 -7.305 1.00 43.23 C ATOM 304 CZ TYR A 18 -10.369 14.377 -8.173 1.00 42.51 C ATOM 305 OH TYR A 18 -10.623 14.401 -9.525 1.00 51.13 O ATOM 0 H TYR A 18 -7.077 13.780 -4.276 1.00 43.34 H new ATOM 0 HA TYR A 18 -8.631 16.234 -3.843 1.00 54.22 H new ATOM 0 HB2 TYR A 18 -9.354 13.282 -3.652 1.00 34.12 H new ATOM 0 HB3 TYR A 18 -10.475 14.609 -3.418 1.00 34.12 H new ATOM 0 HD1 TYR A 18 -8.164 13.131 -5.961 1.00 51.42 H new ATOM 0 HD2 TYR A 18 -11.611 15.538 -5.272 1.00 12.33 H new ATOM 0 HE1 TYR A 18 -8.615 13.173 -8.375 1.00 11.24 H new ATOM 0 HE2 TYR A 18 -12.069 15.577 -7.684 1.00 43.23 H new ATOM 0 HH TYR A 18 -11.432 14.926 -9.697 1.00 51.13 H new ATOM 315 N GLU A 19 -7.387 14.317 -1.528 1.00 35.24 N ATOM 316 CA GLU A 19 -7.148 14.196 -0.094 1.00 60.44 C ATOM 317 C GLU A 19 -6.353 15.389 0.427 1.00 0.22 C ATOM 318 O GLU A 19 -6.592 15.871 1.535 1.00 50.22 O ATOM 319 CB GLU A 19 -6.399 12.897 0.212 1.00 31.11 C ATOM 320 CG GLU A 19 -7.157 11.646 -0.198 1.00 74.22 C ATOM 321 CD GLU A 19 -8.309 11.329 0.736 1.00 54.23 C ATOM 322 OE1 GLU A 19 -9.378 10.914 0.239 1.00 24.04 O ATOM 323 OE2 GLU A 19 -8.143 11.497 1.962 1.00 72.32 O ATOM 0 H GLU A 19 -6.831 13.685 -2.104 1.00 35.24 H new ATOM 0 HA GLU A 19 -8.114 14.177 0.410 1.00 60.44 H new ATOM 0 HB2 GLU A 19 -5.437 12.913 -0.300 1.00 31.11 H new ATOM 0 HB3 GLU A 19 -6.190 12.851 1.281 1.00 31.11 H new ATOM 0 HG2 GLU A 19 -7.540 11.773 -1.211 1.00 74.22 H new ATOM 0 HG3 GLU A 19 -6.470 10.800 -0.221 1.00 74.22 H new ATOM 330 N ILE A 20 -5.407 15.860 -0.378 1.00 60.04 N ATOM 331 CA ILE A 20 -4.577 16.997 0.001 1.00 33.30 C ATOM 332 C ILE A 20 -5.434 18.191 0.408 1.00 62.10 C ATOM 333 O ILE A 20 -5.048 18.980 1.270 1.00 24.51 O ATOM 334 CB ILE A 20 -3.641 17.418 -1.147 1.00 1.22 C ATOM 335 CG1 ILE A 20 -2.746 16.248 -1.560 1.00 5.15 C ATOM 336 CG2 ILE A 20 -2.799 18.615 -0.731 1.00 52.41 C ATOM 337 CD1 ILE A 20 -2.519 16.158 -3.052 1.00 43.14 C ATOM 0 H ILE A 20 -5.196 15.472 -1.297 1.00 60.04 H new ATOM 0 HA ILE A 20 -3.974 16.679 0.852 1.00 33.30 H new ATOM 0 HB ILE A 20 -4.249 17.706 -2.005 1.00 1.22 H new ATOM 0 HG12 ILE A 20 -1.783 16.344 -1.059 1.00 5.15 H new ATOM 0 HG13 ILE A 20 -3.195 15.318 -1.212 1.00 5.15 H new ATOM 0 HG21 ILE A 20 -2.142 18.901 -1.553 1.00 52.41 H new ATOM 0 HG22 ILE A 20 -3.453 19.451 -0.481 1.00 52.41 H new ATOM 0 HG23 ILE A 20 -2.198 18.352 0.139 1.00 52.41 H new ATOM 0 HD11 ILE A 20 -1.876 15.306 -3.271 1.00 43.14 H new ATOM 0 HD12 ILE A 20 -3.476 16.031 -3.559 1.00 43.14 H new ATOM 0 HD13 ILE A 20 -2.042 17.073 -3.403 1.00 43.14 H new ATOM 349 N ALA A 21 -6.600 18.316 -0.218 1.00 4.55 N ATOM 350 CA ALA A 21 -7.513 19.412 0.082 1.00 12.11 C ATOM 351 C ALA A 21 -7.771 19.518 1.581 1.00 21.54 C ATOM 352 O ALA A 21 -7.747 20.609 2.149 1.00 1.43 O ATOM 353 CB ALA A 21 -8.823 19.227 -0.669 1.00 14.11 C ATOM 0 H ALA A 21 -6.934 17.672 -0.935 1.00 4.55 H new ATOM 0 HA ALA A 21 -7.046 20.341 -0.246 1.00 12.11 H new ATOM 0 HB1 ALA A 21 -9.496 20.052 -0.436 1.00 14.11 H new ATOM 0 HB2 ALA A 21 -8.628 19.209 -1.741 1.00 14.11 H new ATOM 0 HB3 ALA A 21 -9.285 18.287 -0.369 1.00 14.11 H new ATOM 359 N TRP A 22 -8.018 18.377 2.216 1.00 44.31 N ATOM 360 CA TRP A 22 -8.281 18.342 3.650 1.00 3.41 C ATOM 361 C TRP A 22 -7.188 19.073 4.422 1.00 4.10 C ATOM 362 O TRP A 22 -7.471 19.845 5.338 1.00 12.12 O ATOM 363 CB TRP A 22 -8.385 16.896 4.135 1.00 23.43 C ATOM 364 CG TRP A 22 -8.573 16.778 5.618 1.00 44.24 C ATOM 365 CD1 TRP A 22 -7.596 16.805 6.572 1.00 13.32 C ATOM 366 CD2 TRP A 22 -9.813 16.613 6.314 1.00 43.22 C ATOM 367 NE1 TRP A 22 -8.155 16.667 7.820 1.00 41.10 N ATOM 368 CE2 TRP A 22 -9.513 16.548 7.689 1.00 52.53 C ATOM 369 CE3 TRP A 22 -11.147 16.516 5.910 1.00 0.10 C ATOM 370 CZ2 TRP A 22 -10.500 16.390 8.658 1.00 24.25 C ATOM 371 CZ3 TRP A 22 -12.125 16.358 6.874 1.00 42.33 C ATOM 372 CH2 TRP A 22 -11.797 16.297 8.235 1.00 54.22 C ATOM 0 H TRP A 22 -8.042 17.465 1.760 1.00 44.31 H new ATOM 0 HA TRP A 22 -9.229 18.848 3.833 1.00 3.41 H new ATOM 0 HB2 TRP A 22 -9.220 16.410 3.630 1.00 23.43 H new ATOM 0 HB3 TRP A 22 -7.482 16.358 3.847 1.00 23.43 H new ATOM 0 HD1 TRP A 22 -6.540 16.918 6.375 1.00 13.32 H new ATOM 0 HE1 TRP A 22 -7.641 16.655 8.701 1.00 41.10 H new ATOM 0 HE3 TRP A 22 -11.409 16.564 4.863 1.00 0.10 H new ATOM 0 HZ2 TRP A 22 -10.250 16.343 9.708 1.00 24.25 H new ATOM 0 HZ3 TRP A 22 -13.159 16.280 6.573 1.00 42.33 H new ATOM 0 HH2 TRP A 22 -12.584 16.174 8.964 1.00 54.22 H new ATOM 383 N PHE A 23 -5.937 18.825 4.046 1.00 12.14 N ATOM 384 CA PHE A 23 -4.801 19.460 4.705 1.00 71.43 C ATOM 385 C PHE A 23 -4.652 20.910 4.254 1.00 64.32 C ATOM 386 O PHE A 23 -4.169 21.759 5.004 1.00 73.24 O ATOM 387 CB PHE A 23 -3.515 18.686 4.407 1.00 20.02 C ATOM 388 CG PHE A 23 -2.266 19.484 4.650 1.00 62.13 C ATOM 389 CD1 PHE A 23 -1.596 20.084 3.596 1.00 43.01 C ATOM 390 CD2 PHE A 23 -1.761 19.633 5.932 1.00 54.45 C ATOM 391 CE1 PHE A 23 -0.446 20.819 3.816 1.00 50.34 C ATOM 392 CE2 PHE A 23 -0.613 20.368 6.157 1.00 24.24 C ATOM 393 CZ PHE A 23 0.047 20.960 5.098 1.00 14.41 C ATOM 0 H PHE A 23 -5.685 18.189 3.289 1.00 12.14 H new ATOM 0 HA PHE A 23 -4.983 19.449 5.780 1.00 71.43 H new ATOM 0 HB2 PHE A 23 -3.489 17.788 5.025 1.00 20.02 H new ATOM 0 HB3 PHE A 23 -3.530 18.358 3.368 1.00 20.02 H new ATOM 0 HD1 PHE A 23 -1.977 19.976 2.591 1.00 43.01 H new ATOM 0 HD2 PHE A 23 -2.270 19.170 6.764 1.00 54.45 H new ATOM 0 HE1 PHE A 23 0.066 21.282 2.986 1.00 50.34 H new ATOM 0 HE2 PHE A 23 -0.232 20.480 7.161 1.00 24.24 H new ATOM 0 HZ PHE A 23 0.946 21.532 5.272 1.00 14.41 H new ATOM 403 N LYS A 24 -5.068 21.186 3.023 1.00 52.13 N ATOM 404 CA LYS A 24 -4.982 22.532 2.470 1.00 54.43 C ATOM 405 C LYS A 24 -5.820 23.511 3.287 1.00 74.34 C ATOM 406 O LYS A 24 -5.503 24.697 3.368 1.00 74.53 O ATOM 407 CB LYS A 24 -5.449 22.538 1.012 1.00 31.02 C ATOM 408 CG LYS A 24 -5.375 23.905 0.355 1.00 44.21 C ATOM 409 CD LYS A 24 -4.035 24.124 -0.327 1.00 65.54 C ATOM 410 CE LYS A 24 -3.815 25.589 -0.668 1.00 40.55 C ATOM 411 NZ LYS A 24 -4.687 26.035 -1.790 1.00 73.43 N ATOM 0 H LYS A 24 -5.468 20.495 2.389 1.00 52.13 H new ATOM 0 HA LYS A 24 -3.940 22.849 2.513 1.00 54.43 H new ATOM 0 HB2 LYS A 24 -4.840 21.837 0.441 1.00 31.02 H new ATOM 0 HB3 LYS A 24 -6.477 22.178 0.967 1.00 31.02 H new ATOM 0 HG2 LYS A 24 -6.177 24.002 -0.377 1.00 44.21 H new ATOM 0 HG3 LYS A 24 -5.533 24.679 1.106 1.00 44.21 H new ATOM 0 HD2 LYS A 24 -3.233 23.777 0.325 1.00 65.54 H new ATOM 0 HD3 LYS A 24 -3.987 23.526 -1.237 1.00 65.54 H new ATOM 0 HE2 LYS A 24 -4.014 26.200 0.212 1.00 40.55 H new ATOM 0 HE3 LYS A 24 -2.770 25.747 -0.935 1.00 40.55 H new ATOM 0 HZ1 LYS A 24 -4.647 27.071 -1.870 1.00 73.43 H new ATOM 0 HZ2 LYS A 24 -4.357 25.606 -2.678 1.00 73.43 H new ATOM 0 HZ3 LYS A 24 -5.667 25.740 -1.606 1.00 73.43 H new ATOM 425 N ASN A 25 -6.890 23.005 3.891 1.00 34.24 N ATOM 426 CA ASN A 25 -7.773 23.834 4.703 1.00 13.51 C ATOM 427 C ASN A 25 -7.177 24.071 6.087 1.00 30.24 C ATOM 428 O ASN A 25 -7.659 24.910 6.849 1.00 74.43 O ATOM 429 CB ASN A 25 -9.148 23.177 4.833 1.00 35.54 C ATOM 430 CG ASN A 25 -9.902 23.147 3.518 1.00 53.21 C ATOM 431 OD1 ASN A 25 -10.172 24.189 2.921 1.00 52.51 O ATOM 432 ND2 ASN A 25 -10.246 21.949 3.060 1.00 52.11 N ATOM 0 H ASN A 25 -7.167 22.025 3.834 1.00 34.24 H new ATOM 0 HA ASN A 25 -7.884 24.797 4.205 1.00 13.51 H new ATOM 0 HB2 ASN A 25 -9.027 22.159 5.203 1.00 35.54 H new ATOM 0 HB3 ASN A 25 -9.737 23.717 5.574 1.00 35.54 H new ATOM 0 HD21 ASN A 25 -10.755 21.866 2.180 1.00 52.11 H new ATOM 0 HD22 ASN A 25 -10.001 21.111 3.588 1.00 52.11 H new ATOM 439 N LYS A 26 -6.124 23.326 6.407 1.00 33.11 N ATOM 440 CA LYS A 26 -5.459 23.454 7.698 1.00 14.24 C ATOM 441 C LYS A 26 -4.289 24.428 7.613 1.00 1.52 C ATOM 442 O LYS A 26 -3.961 25.107 8.587 1.00 10.30 O ATOM 443 CB LYS A 26 -4.965 22.088 8.179 1.00 74.32 C ATOM 444 CG LYS A 26 -5.986 20.977 8.006 1.00 74.42 C ATOM 445 CD LYS A 26 -7.203 21.195 8.889 1.00 33.11 C ATOM 446 CE LYS A 26 -8.301 20.188 8.584 1.00 34.41 C ATOM 447 NZ LYS A 26 -8.613 19.333 9.763 1.00 61.42 N ATOM 0 H LYS A 26 -5.713 22.627 5.789 1.00 33.11 H new ATOM 0 HA LYS A 26 -6.183 23.844 8.414 1.00 14.24 H new ATOM 0 HB2 LYS A 26 -4.059 21.826 7.633 1.00 74.32 H new ATOM 0 HB3 LYS A 26 -4.693 22.159 9.232 1.00 74.32 H new ATOM 0 HG2 LYS A 26 -6.297 20.927 6.962 1.00 74.42 H new ATOM 0 HG3 LYS A 26 -5.527 20.019 8.248 1.00 74.42 H new ATOM 0 HD2 LYS A 26 -6.913 21.113 9.937 1.00 33.11 H new ATOM 0 HD3 LYS A 26 -7.584 22.206 8.742 1.00 33.11 H new ATOM 0 HE2 LYS A 26 -9.201 20.716 8.270 1.00 34.41 H new ATOM 0 HE3 LYS A 26 -7.994 19.558 7.749 1.00 34.41 H new ATOM 0 HZ1 LYS A 26 -8.953 18.405 9.439 1.00 61.42 H new ATOM 0 HZ2 LYS A 26 -7.755 19.206 10.337 1.00 61.42 H new ATOM 0 HZ3 LYS A 26 -9.349 19.790 10.338 1.00 61.42 H new ATOM 461 N HIS A 27 -3.663 24.494 6.442 1.00 21.44 N ATOM 462 CA HIS A 27 -2.530 25.387 6.230 1.00 42.11 C ATOM 463 C HIS A 27 -2.599 26.034 4.850 1.00 71.33 C ATOM 464 O HIS A 27 -2.418 27.242 4.710 1.00 44.43 O ATOM 465 CB HIS A 27 -1.215 24.622 6.382 1.00 4.42 C ATOM 466 CG HIS A 27 -1.091 23.898 7.687 1.00 22.31 C ATOM 467 ND1 HIS A 27 -1.662 22.665 7.920 1.00 33.34 N ATOM 468 CD2 HIS A 27 -0.454 24.239 8.832 1.00 35.41 C ATOM 469 CE1 HIS A 27 -1.384 22.279 9.153 1.00 14.30 C ATOM 470 NE2 HIS A 27 -0.652 23.216 9.728 1.00 52.44 N ATOM 0 H HIS A 27 -3.921 23.940 5.626 1.00 21.44 H new ATOM 0 HA HIS A 27 -2.573 26.174 6.983 1.00 42.11 H new ATOM 0 HB2 HIS A 27 -1.126 23.903 5.567 1.00 4.42 H new ATOM 0 HB3 HIS A 27 -0.384 25.321 6.283 1.00 4.42 H new ATOM 0 HD2 HIS A 27 0.105 25.146 9.008 1.00 35.41 H new ATOM 0 HE1 HIS A 27 -1.701 21.355 9.612 1.00 14.30 H new ATOM 0 HE2 HIS A 27 -0.292 23.185 10.682 1.00 52.44 H new ATOM 478 N GLY A 28 -2.862 25.219 3.832 1.00 13.22 N ATOM 479 CA GLY A 28 -2.950 25.730 2.477 1.00 62.14 C ATOM 480 C GLY A 28 -1.674 25.507 1.689 1.00 23.35 C ATOM 481 O GLY A 28 -1.362 26.265 0.771 1.00 1.11 O ATOM 0 H GLY A 28 -3.015 24.215 3.922 1.00 13.22 H new ATOM 0 HA2 GLY A 28 -3.780 25.246 1.963 1.00 62.14 H new ATOM 0 HA3 GLY A 28 -3.173 26.797 2.508 1.00 62.14 H new ATOM 485 N TYR A 29 -0.933 24.465 2.050 1.00 60.30 N ATOM 486 CA TYR A 29 0.319 24.146 1.373 1.00 12.35 C ATOM 487 C TYR A 29 0.318 22.704 0.876 1.00 32.14 C ATOM 488 O TYR A 29 -0.698 22.011 0.948 1.00 44.33 O ATOM 489 CB TYR A 29 1.503 24.372 2.315 1.00 43.45 C ATOM 490 CG TYR A 29 1.868 25.829 2.490 1.00 14.32 C ATOM 491 CD1 TYR A 29 3.050 26.338 1.966 1.00 32.03 C ATOM 492 CD2 TYR A 29 1.030 26.697 3.181 1.00 65.23 C ATOM 493 CE1 TYR A 29 3.387 27.668 2.125 1.00 42.21 C ATOM 494 CE2 TYR A 29 1.359 28.029 3.343 1.00 61.32 C ATOM 495 CZ TYR A 29 2.538 28.510 2.813 1.00 24.44 C ATOM 496 OH TYR A 29 2.870 29.835 2.974 1.00 41.40 O ATOM 0 H TYR A 29 -1.177 23.827 2.807 1.00 60.30 H new ATOM 0 HA TYR A 29 0.416 24.807 0.512 1.00 12.35 H new ATOM 0 HB2 TYR A 29 1.267 23.946 3.290 1.00 43.45 H new ATOM 0 HB3 TYR A 29 2.369 23.833 1.932 1.00 43.45 H new ATOM 0 HD1 TYR A 29 3.717 25.683 1.425 1.00 32.03 H new ATOM 0 HD2 TYR A 29 0.106 26.324 3.598 1.00 65.23 H new ATOM 0 HE1 TYR A 29 4.311 28.047 1.713 1.00 42.21 H new ATOM 0 HE2 TYR A 29 0.696 28.690 3.882 1.00 61.32 H new ATOM 0 HH TYR A 29 2.165 30.290 3.481 1.00 41.40 H new ATOM 506 N TYR A 30 1.463 22.258 0.373 1.00 25.14 N ATOM 507 CA TYR A 30 1.596 20.899 -0.138 1.00 22.34 C ATOM 508 C TYR A 30 3.004 20.362 0.102 1.00 32.53 C ATOM 509 O TYR A 30 3.202 19.339 0.758 1.00 24.41 O ATOM 510 CB TYR A 30 1.271 20.859 -1.632 1.00 10.23 C ATOM 511 CG TYR A 30 0.165 21.808 -2.036 1.00 20.30 C ATOM 512 CD1 TYR A 30 -1.143 21.361 -2.175 1.00 54.03 C ATOM 513 CD2 TYR A 30 0.428 23.150 -2.280 1.00 23.14 C ATOM 514 CE1 TYR A 30 -2.157 22.224 -2.545 1.00 71.31 C ATOM 515 CE2 TYR A 30 -0.579 24.020 -2.648 1.00 53.03 C ATOM 516 CZ TYR A 30 -1.870 23.552 -2.780 1.00 52.20 C ATOM 517 OH TYR A 30 -2.876 24.415 -3.149 1.00 14.54 O ATOM 0 H TYR A 30 2.313 22.818 0.308 1.00 25.14 H new ATOM 0 HA TYR A 30 0.889 20.266 0.398 1.00 22.34 H new ATOM 0 HB2 TYR A 30 2.171 21.101 -2.198 1.00 10.23 H new ATOM 0 HB3 TYR A 30 0.985 19.843 -1.906 1.00 10.23 H new ATOM 0 HD1 TYR A 30 -1.371 20.322 -1.991 1.00 54.03 H new ATOM 0 HD2 TYR A 30 1.438 23.519 -2.180 1.00 23.14 H new ATOM 0 HE1 TYR A 30 -3.169 21.860 -2.649 1.00 71.31 H new ATOM 0 HE2 TYR A 30 -0.357 25.061 -2.831 1.00 53.03 H new ATOM 0 HH TYR A 30 -2.506 25.314 -3.275 1.00 14.54 H new ATOM 527 N PRO A 31 4.006 21.068 -0.441 1.00 61.12 N ATOM 528 CA PRO A 31 5.413 20.683 -0.300 1.00 5.03 C ATOM 529 C PRO A 31 5.925 20.868 1.125 1.00 53.42 C ATOM 530 O PRO A 31 5.143 21.074 2.053 1.00 74.20 O ATOM 531 CB PRO A 31 6.139 21.633 -1.256 1.00 71.11 C ATOM 532 CG PRO A 31 5.247 22.821 -1.359 1.00 14.54 C ATOM 533 CD PRO A 31 3.843 22.297 -1.235 1.00 53.23 C ATOM 0 HA PRO A 31 5.571 19.628 -0.524 1.00 5.03 H new ATOM 0 HB2 PRO A 31 7.121 21.908 -0.871 1.00 71.11 H new ATOM 0 HB3 PRO A 31 6.296 21.170 -2.230 1.00 71.11 H new ATOM 0 HG2 PRO A 31 5.465 23.542 -0.571 1.00 14.54 H new ATOM 0 HG3 PRO A 31 5.389 23.335 -2.310 1.00 14.54 H new ATOM 0 HD2 PRO A 31 3.189 23.013 -0.737 1.00 53.23 H new ATOM 0 HD3 PRO A 31 3.404 22.090 -2.211 1.00 53.23 H new ATOM 541 N TRP A 32 7.240 20.795 1.290 1.00 4.12 N ATOM 542 CA TRP A 32 7.856 20.955 2.603 1.00 54.51 C ATOM 543 C TRP A 32 8.016 22.431 2.952 1.00 24.11 C ATOM 544 O TRP A 32 8.578 22.773 3.992 1.00 41.41 O ATOM 545 CB TRP A 32 9.217 20.259 2.639 1.00 33.35 C ATOM 546 CG TRP A 32 10.325 21.090 2.069 1.00 43.43 C ATOM 547 CD1 TRP A 32 11.206 21.870 2.763 1.00 62.31 C ATOM 548 CD2 TRP A 32 10.669 21.227 0.686 1.00 65.23 C ATOM 549 NE1 TRP A 32 12.077 22.482 1.895 1.00 43.44 N ATOM 550 CE2 TRP A 32 11.770 22.104 0.615 1.00 73.43 C ATOM 551 CE3 TRP A 32 10.157 20.692 -0.499 1.00 51.13 C ATOM 552 CZ2 TRP A 32 12.363 22.457 -0.594 1.00 72.24 C ATOM 553 CZ3 TRP A 32 10.747 21.044 -1.699 1.00 34.25 C ATOM 554 CH2 TRP A 32 11.840 21.919 -1.739 1.00 65.40 C ATOM 0 H TRP A 32 7.901 20.626 0.532 1.00 4.12 H new ATOM 0 HA TRP A 32 7.201 20.494 3.343 1.00 54.51 H new ATOM 0 HB2 TRP A 32 9.459 20.003 3.671 1.00 33.35 H new ATOM 0 HB3 TRP A 32 9.153 19.323 2.085 1.00 33.35 H new ATOM 0 HD1 TRP A 32 11.216 21.988 3.836 1.00 62.31 H new ATOM 0 HE1 TRP A 32 12.831 23.116 2.161 1.00 43.44 H new ATOM 0 HE3 TRP A 32 9.315 20.016 -0.478 1.00 51.13 H new ATOM 0 HZ2 TRP A 32 13.206 23.131 -0.627 1.00 72.24 H new ATOM 0 HZ3 TRP A 32 10.358 20.637 -2.621 1.00 34.25 H new ATOM 0 HH2 TRP A 32 12.279 22.174 -2.692 1.00 65.40 H new ATOM 565 N GLU A 33 7.520 23.299 2.077 1.00 54.52 N ATOM 566 CA GLU A 33 7.610 24.738 2.294 1.00 12.55 C ATOM 567 C GLU A 33 6.433 25.237 3.129 1.00 44.43 C ATOM 568 O GLU A 33 5.802 26.239 2.793 1.00 55.53 O ATOM 569 CB GLU A 33 7.649 25.478 0.955 1.00 25.24 C ATOM 570 CG GLU A 33 8.621 24.874 -0.045 1.00 33.32 C ATOM 571 CD GLU A 33 8.523 25.517 -1.414 1.00 44.33 C ATOM 572 OE1 GLU A 33 9.435 26.293 -1.771 1.00 1.13 O ATOM 573 OE2 GLU A 33 7.536 25.246 -2.129 1.00 44.03 O ATOM 0 H GLU A 33 7.052 23.031 1.211 1.00 54.52 H new ATOM 0 HA GLU A 33 8.532 24.940 2.839 1.00 12.55 H new ATOM 0 HB2 GLU A 33 6.649 25.480 0.521 1.00 25.24 H new ATOM 0 HB3 GLU A 33 7.922 26.518 1.132 1.00 25.24 H new ATOM 0 HG2 GLU A 33 9.638 24.983 0.331 1.00 33.32 H new ATOM 0 HG3 GLU A 33 8.427 23.805 -0.135 1.00 33.32 H new ATOM 580 N ILE A 34 6.146 24.531 4.217 1.00 75.14 N ATOM 581 CA ILE A 34 5.046 24.902 5.099 1.00 61.22 C ATOM 582 C ILE A 34 5.542 25.740 6.272 1.00 13.12 C ATOM 583 O ILE A 34 6.535 25.415 6.924 1.00 54.42 O ATOM 584 CB ILE A 34 4.317 23.659 5.642 1.00 14.03 C ATOM 585 CG1 ILE A 34 3.798 22.800 4.488 1.00 72.34 C ATOM 586 CG2 ILE A 34 3.173 24.073 6.557 1.00 44.54 C ATOM 587 CD1 ILE A 34 3.757 21.321 4.805 1.00 11.35 C ATOM 0 H ILE A 34 6.659 23.699 4.509 1.00 75.14 H new ATOM 0 HA ILE A 34 4.348 25.491 4.504 1.00 61.22 H new ATOM 0 HB ILE A 34 5.024 23.066 6.222 1.00 14.03 H new ATOM 0 HG12 ILE A 34 2.796 23.134 4.220 1.00 72.34 H new ATOM 0 HG13 ILE A 34 4.431 22.959 3.615 1.00 72.34 H new ATOM 0 HG21 ILE A 34 2.667 23.183 6.933 1.00 44.54 H new ATOM 0 HG22 ILE A 34 3.567 24.648 7.395 1.00 44.54 H new ATOM 0 HG23 ILE A 34 2.464 24.685 5.999 1.00 44.54 H new ATOM 0 HD11 ILE A 34 3.379 20.774 3.941 1.00 11.35 H new ATOM 0 HD12 ILE A 34 4.762 20.972 5.044 1.00 11.35 H new ATOM 0 HD13 ILE A 34 3.101 21.150 5.658 1.00 11.35 H new ATOM 599 N PRO A 35 4.834 26.845 6.551 1.00 71.12 N ATOM 600 CA PRO A 35 5.182 27.752 7.649 1.00 74.13 C ATOM 601 C PRO A 35 4.931 27.128 9.017 1.00 5.04 C ATOM 602 O PRO A 35 4.640 25.937 9.123 1.00 73.31 O ATOM 603 CB PRO A 35 4.252 28.948 7.428 1.00 2.14 C ATOM 604 CG PRO A 35 3.089 28.391 6.683 1.00 54.51 C ATOM 605 CD PRO A 35 3.639 27.293 5.816 1.00 43.32 C ATOM 0 HA PRO A 35 6.241 28.011 7.645 1.00 74.13 H new ATOM 0 HB2 PRO A 35 3.941 29.388 8.376 1.00 2.14 H new ATOM 0 HB3 PRO A 35 4.747 29.734 6.858 1.00 2.14 H new ATOM 0 HG2 PRO A 35 2.335 28.006 7.369 1.00 54.51 H new ATOM 0 HG3 PRO A 35 2.608 29.160 6.079 1.00 54.51 H new ATOM 0 HD2 PRO A 35 2.920 26.484 5.687 1.00 43.32 H new ATOM 0 HD3 PRO A 35 3.892 27.656 4.820 1.00 43.32 H new ATOM 613 N ARG A 36 5.047 27.940 10.063 1.00 42.31 N ATOM 614 CA ARG A 36 4.834 27.467 11.425 1.00 22.03 C ATOM 615 C ARG A 36 3.360 27.158 11.669 1.00 11.13 C ATOM 616 O ARG A 36 2.487 27.637 10.944 1.00 30.22 O ATOM 617 CB ARG A 36 5.321 28.511 12.432 1.00 21.54 C ATOM 618 CG ARG A 36 6.753 28.964 12.196 1.00 34.51 C ATOM 619 CD ARG A 36 6.802 30.298 11.468 1.00 33.22 C ATOM 620 NE ARG A 36 7.178 31.393 12.358 1.00 44.13 N ATOM 621 CZ ARG A 36 7.510 32.606 11.930 1.00 12.32 C ATOM 622 NH1 ARG A 36 7.511 32.878 10.633 1.00 55.25 N ATOM 623 NH2 ARG A 36 7.841 33.551 12.802 1.00 71.35 N ATOM 0 H ARG A 36 5.287 28.929 9.993 1.00 42.31 H new ATOM 0 HA ARG A 36 5.407 26.549 11.558 1.00 22.03 H new ATOM 0 HB2 ARG A 36 4.663 29.379 12.390 1.00 21.54 H new ATOM 0 HB3 ARG A 36 5.240 28.099 13.438 1.00 21.54 H new ATOM 0 HG2 ARG A 36 7.271 29.050 13.151 1.00 34.51 H new ATOM 0 HG3 ARG A 36 7.283 28.210 11.613 1.00 34.51 H new ATOM 0 HD2 ARG A 36 7.516 30.237 10.647 1.00 33.22 H new ATOM 0 HD3 ARG A 36 5.827 30.507 11.028 1.00 33.22 H new ATOM 0 HE ARG A 36 7.186 31.217 13.363 1.00 44.13 H new ATOM 0 HH11 ARG A 36 7.256 32.155 9.960 1.00 55.25 H new ATOM 0 HH12 ARG A 36 7.766 33.810 10.308 1.00 55.25 H new ATOM 0 HH21 ARG A 36 7.840 33.346 13.801 1.00 71.35 H new ATOM 0 HH22 ARG A 36 8.096 34.482 12.473 1.00 71.35 H new ATOM 637 N CYS A 37 3.091 26.356 12.693 1.00 34.12 N ATOM 638 CA CYS A 37 1.722 25.982 13.032 1.00 21.11 C ATOM 639 C CYS A 37 0.915 27.203 13.461 1.00 22.13 C ATOM 640 O CYS A 37 1.403 28.331 13.408 1.00 11.31 O ATOM 641 CB CYS A 37 1.719 24.935 14.147 1.00 13.44 C ATOM 642 SG CYS A 37 2.538 23.385 13.707 1.00 22.14 S ATOM 0 H CYS A 37 3.802 25.952 13.303 1.00 34.12 H new ATOM 0 HA CYS A 37 1.257 25.556 12.143 1.00 21.11 H new ATOM 0 HB2 CYS A 37 2.208 25.355 15.026 1.00 13.44 H new ATOM 0 HB3 CYS A 37 0.688 24.721 14.427 1.00 13.44 H new ATOM 0 HG CYS A 37 2.485 22.565 14.715 1.00 22.14 H new TER 648 CYS A 37