USER MOD reduce.3.24.130724 H: found=0, std=0, add=313, rem=0, adj=13 USER MOD reduce.3.24.130724 removed 312 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 21 HIS : no HD1:sc= 0 X(o=0,f=-0.18) USER MOD Set 1.2: A 48 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Set 2.1: A 23 THR OG1 : rot 129:sc= 0.0582 USER MOD Set 2.2: A 46 ASN :FLIP amide:sc= -12.1! C(o=-13!,f=-12!) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 5 GLN :FLIP amide:sc= -0.102 F(o=-1.3!,f=-0.1) USER MOD Single : A 6 HIS : no HD1:sc= -0.351 K(o=-0.35,f=-1.2) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 THR OG1 : rot 180:sc= 0 USER MOD Single : A 13 HIS : no HD1:sc= -0.402 K(o=-0.4,f=-1.5) USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 TYR OH : rot 180:sc=-0.00669 USER MOD Single : A 22 ASN : amide:sc= -1.38 X(o=-1.4,f=-1.2) USER MOD Single : A 35 GLN : amide:sc= -8.01! C(o=-8!,f=-11!) USER MOD Single : A 38 SER OG : rot 180:sc= 0.0405 USER MOD Single : A 39 SER OG : rot 180:sc= -0.482 USER MOD Single : A 40 SER OG : rot -71:sc= 0.655 USER MOD Single : A 42 SER OG : rot 180:sc= 0 USER MOD Single : A 44 THR OG1 : rot 65:sc= 0.0327 USER MOD Single : A 47 ASN : amide:sc= -4.22! C(o=-4.2!,f=-5.4!) USER MOD Single : A 51 SER OG : rot 21:sc= 0.754 USER MOD Single : A 52 THR OG1 : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 22 N LYS A 2 3.418 -5.398 -7.685 1.00 0.00 N ATOM 23 CA LYS A 2 3.569 -5.853 -6.307 1.00 0.00 C ATOM 24 C LYS A 2 3.712 -4.666 -5.361 1.00 0.00 C ATOM 25 O LYS A 2 3.642 -3.512 -5.782 1.00 0.00 O ATOM 26 CB LYS A 2 4.799 -6.754 -6.184 1.00 0.00 C ATOM 27 CG LYS A 2 5.998 -6.086 -6.863 1.00 0.00 C ATOM 28 CD LYS A 2 6.469 -6.948 -8.037 1.00 0.00 C ATOM 29 CE LYS A 2 7.852 -6.482 -8.491 1.00 0.00 C ATOM 30 NZ LYS A 2 8.295 -7.308 -9.650 1.00 0.00 N ATOM 0 HA LYS A 2 2.677 -6.416 -6.033 1.00 0.00 H new ATOM 0 HB2 LYS A 2 5.021 -6.941 -5.133 1.00 0.00 H new ATOM 0 HB3 LYS A 2 4.600 -7.722 -6.645 1.00 0.00 H new ATOM 0 HG2 LYS A 2 5.722 -5.092 -7.216 1.00 0.00 H new ATOM 0 HG3 LYS A 2 6.809 -5.956 -6.146 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.506 -7.996 -7.740 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.760 -6.876 -8.862 1.00 0.00 H new ATOM 0 HE2 LYS A 2 7.820 -5.429 -8.771 1.00 0.00 H new ATOM 0 HE3 LYS A 2 8.566 -6.572 -7.672 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 9.236 -6.993 -9.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.341 -8.308 -9.367 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.618 -7.200 -10.432 1.00 0.00 H new ATOM 44 N CYS A 3 3.911 -4.960 -4.079 1.00 0.00 N ATOM 45 CA CYS A 3 4.062 -3.909 -3.080 1.00 0.00 C ATOM 46 C CYS A 3 4.447 -4.502 -1.728 1.00 0.00 C ATOM 47 O CYS A 3 4.448 -5.720 -1.552 1.00 0.00 O ATOM 48 CB CYS A 3 2.756 -3.128 -2.945 1.00 0.00 C ATOM 49 SG CYS A 3 3.125 -1.368 -2.740 1.00 0.00 S ATOM 0 H CYS A 3 3.971 -5.909 -3.711 1.00 0.00 H new ATOM 0 HA CYS A 3 4.856 -3.236 -3.405 1.00 0.00 H new ATOM 0 HB2 CYS A 3 2.136 -3.280 -3.828 1.00 0.00 H new ATOM 0 HB3 CYS A 3 2.188 -3.494 -2.090 1.00 0.00 H new ATOM 54 N TYR A 4 4.774 -3.632 -0.778 1.00 0.00 N ATOM 55 CA TYR A 4 5.164 -4.076 0.554 1.00 0.00 C ATOM 56 C TYR A 4 3.939 -4.441 1.381 1.00 0.00 C ATOM 57 O TYR A 4 3.370 -3.600 2.078 1.00 0.00 O ATOM 58 CB TYR A 4 5.952 -2.976 1.263 1.00 0.00 C ATOM 59 CG TYR A 4 7.338 -2.904 0.675 1.00 0.00 C ATOM 60 CD1 TYR A 4 8.183 -4.018 0.743 1.00 0.00 C ATOM 61 CD2 TYR A 4 7.776 -1.729 0.056 1.00 0.00 C ATOM 62 CE1 TYR A 4 9.467 -3.955 0.193 1.00 0.00 C ATOM 63 CE2 TYR A 4 9.061 -1.665 -0.495 1.00 0.00 C ATOM 64 CZ TYR A 4 9.907 -2.779 -0.427 1.00 0.00 C ATOM 65 OH TYR A 4 11.173 -2.718 -0.970 1.00 0.00 O ATOM 0 H TYR A 4 4.777 -2.620 -0.905 1.00 0.00 H new ATOM 0 HA TYR A 4 5.791 -4.961 0.449 1.00 0.00 H new ATOM 0 HB2 TYR A 4 5.445 -2.018 1.149 1.00 0.00 H new ATOM 0 HB3 TYR A 4 6.007 -3.183 2.332 1.00 0.00 H new ATOM 0 HD1 TYR A 4 7.843 -4.926 1.220 1.00 0.00 H new ATOM 0 HD2 TYR A 4 7.123 -0.871 0.003 1.00 0.00 H new ATOM 0 HE1 TYR A 4 10.120 -4.814 0.246 1.00 0.00 H new ATOM 0 HE2 TYR A 4 9.400 -0.757 -0.972 1.00 0.00 H new ATOM 0 HH TYR A 4 11.318 -1.832 -1.362 1.00 0.00 H new ATOM 75 N GLN A 5 3.546 -5.701 1.296 1.00 0.00 N ATOM 76 CA GLN A 5 2.389 -6.186 2.039 1.00 0.00 C ATOM 77 C GLN A 5 2.830 -6.856 3.336 1.00 0.00 C ATOM 78 O GLN A 5 2.090 -6.874 4.320 1.00 0.00 O ATOM 79 CB GLN A 5 1.603 -7.186 1.189 1.00 0.00 C ATOM 80 CG GLN A 5 0.150 -7.229 1.665 1.00 0.00 C ATOM 81 CD GLN A 5 -0.635 -8.246 0.845 1.00 0.00 C ATOM 82 OE1 GLN A 5 -0.011 -8.987 -0.029 1.00 0.00 O flip ATOM 83 NE2 GLN A 5 -1.850 -8.370 1.006 1.00 0.00 N flip ATOM 0 H GLN A 5 4.008 -6.407 0.722 1.00 0.00 H new ATOM 0 HA GLN A 5 1.752 -5.335 2.279 1.00 0.00 H new ATOM 0 HB2 GLN A 5 1.644 -6.898 0.139 1.00 0.00 H new ATOM 0 HB3 GLN A 5 2.052 -8.176 1.266 1.00 0.00 H new ATOM 0 HG2 GLN A 5 0.112 -7.494 2.722 1.00 0.00 H new ATOM 0 HG3 GLN A 5 -0.303 -6.242 1.567 1.00 0.00 H new ATOM 0 HE21 GLN A 5 -2.336 -7.790 1.690 1.00 0.00 H new ATOM 0 HE22 GLN A 5 -2.370 -9.053 0.455 1.00 0.00 H new ATOM 92 N HIS A 6 4.041 -7.404 3.332 1.00 0.00 N ATOM 93 CA HIS A 6 4.572 -8.072 4.514 1.00 0.00 C ATOM 94 C HIS A 6 6.044 -7.725 4.708 1.00 0.00 C ATOM 95 O HIS A 6 6.867 -8.598 4.986 1.00 0.00 O ATOM 96 CB HIS A 6 4.419 -9.587 4.371 1.00 0.00 C ATOM 97 CG HIS A 6 2.958 -9.942 4.347 1.00 0.00 C ATOM 98 ND1 HIS A 6 2.075 -9.502 5.320 1.00 0.00 N ATOM 99 CD2 HIS A 6 2.210 -10.691 3.473 1.00 0.00 C ATOM 100 CE1 HIS A 6 0.858 -9.987 5.011 1.00 0.00 C ATOM 101 NE2 HIS A 6 0.885 -10.719 3.895 1.00 0.00 N ATOM 0 H HIS A 6 4.669 -7.399 2.529 1.00 0.00 H new ATOM 0 HA HIS A 6 4.011 -7.731 5.384 1.00 0.00 H new ATOM 0 HB2 HIS A 6 4.902 -9.927 3.455 1.00 0.00 H new ATOM 0 HB3 HIS A 6 4.914 -10.093 5.200 1.00 0.00 H new ATOM 0 HD2 HIS A 6 2.592 -11.184 2.591 1.00 0.00 H new ATOM 0 HE1 HIS A 6 -0.032 -9.806 5.595 1.00 0.00 H new ATOM 0 HE2 HIS A 6 0.102 -11.196 3.448 1.00 0.00 H new ATOM 109 N GLY A 7 6.370 -6.445 4.557 1.00 0.00 N ATOM 110 CA GLY A 7 7.748 -5.996 4.716 1.00 0.00 C ATOM 111 C GLY A 7 8.583 -6.379 3.500 1.00 0.00 C ATOM 112 O GLY A 7 9.790 -6.137 3.461 1.00 0.00 O ATOM 0 H GLY A 7 5.705 -5.707 4.327 1.00 0.00 H new ATOM 0 HA2 GLY A 7 7.770 -4.915 4.853 1.00 0.00 H new ATOM 0 HA3 GLY A 7 8.179 -6.439 5.614 1.00 0.00 H new ATOM 116 N LYS A 8 7.932 -6.979 2.510 1.00 0.00 N ATOM 117 CA LYS A 8 8.621 -7.395 1.293 1.00 0.00 C ATOM 118 C LYS A 8 7.719 -7.210 0.077 1.00 0.00 C ATOM 119 O LYS A 8 6.592 -7.705 0.047 1.00 0.00 O ATOM 120 CB LYS A 8 9.035 -8.863 1.408 1.00 0.00 C ATOM 121 CG LYS A 8 8.703 -9.379 2.810 1.00 0.00 C ATOM 122 CD LYS A 8 8.991 -10.879 2.885 1.00 0.00 C ATOM 123 CE LYS A 8 7.777 -11.661 2.380 1.00 0.00 C ATOM 124 NZ LYS A 8 7.072 -12.285 3.536 1.00 0.00 N ATOM 0 H LYS A 8 6.934 -7.188 2.525 1.00 0.00 H new ATOM 0 HA LYS A 8 9.509 -6.775 1.168 1.00 0.00 H new ATOM 0 HB2 LYS A 8 8.515 -9.458 0.657 1.00 0.00 H new ATOM 0 HB3 LYS A 8 10.103 -8.967 1.214 1.00 0.00 H new ATOM 0 HG2 LYS A 8 9.295 -8.847 3.554 1.00 0.00 H new ATOM 0 HG3 LYS A 8 7.655 -9.187 3.040 1.00 0.00 H new ATOM 0 HD2 LYS A 8 9.868 -11.122 2.285 1.00 0.00 H new ATOM 0 HD3 LYS A 8 9.219 -11.165 3.912 1.00 0.00 H new ATOM 0 HE2 LYS A 8 7.100 -10.996 1.843 1.00 0.00 H new ATOM 0 HE3 LYS A 8 8.094 -12.430 1.675 1.00 0.00 H new ATOM 0 HZ1 LYS A 8 6.247 -12.817 3.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 8 7.720 -12.932 4.030 1.00 0.00 H new ATOM 0 HZ3 LYS A 8 6.757 -11.542 4.193 1.00 0.00 H new ATOM 138 N VAL A 9 8.222 -6.499 -0.926 1.00 0.00 N ATOM 139 CA VAL A 9 7.454 -6.261 -2.139 1.00 0.00 C ATOM 140 C VAL A 9 6.925 -7.578 -2.700 1.00 0.00 C ATOM 141 O VAL A 9 7.627 -8.282 -3.423 1.00 0.00 O ATOM 142 CB VAL A 9 8.334 -5.571 -3.183 1.00 0.00 C ATOM 143 CG1 VAL A 9 8.482 -4.088 -2.831 1.00 0.00 C ATOM 144 CG2 VAL A 9 9.715 -6.231 -3.203 1.00 0.00 C ATOM 0 H VAL A 9 9.152 -6.080 -0.922 1.00 0.00 H new ATOM 0 HA VAL A 9 6.608 -5.617 -1.897 1.00 0.00 H new ATOM 0 HB VAL A 9 7.871 -5.665 -4.165 1.00 0.00 H new ATOM 0 HG11 VAL A 9 9.109 -3.598 -3.576 1.00 0.00 H new ATOM 0 HG12 VAL A 9 7.499 -3.617 -2.818 1.00 0.00 H new ATOM 0 HG13 VAL A 9 8.943 -3.992 -1.848 1.00 0.00 H new ATOM 0 HG21 VAL A 9 10.342 -5.740 -3.947 1.00 0.00 H new ATOM 0 HG22 VAL A 9 10.177 -6.138 -2.220 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.610 -7.286 -3.456 1.00 0.00 H new ATOM 154 N VAL A 10 5.682 -7.903 -2.356 1.00 0.00 N ATOM 155 CA VAL A 10 5.071 -9.141 -2.829 1.00 0.00 C ATOM 156 C VAL A 10 3.923 -8.842 -3.790 1.00 0.00 C ATOM 157 O VAL A 10 3.314 -7.774 -3.729 1.00 0.00 O ATOM 158 CB VAL A 10 4.553 -9.952 -1.640 1.00 0.00 C ATOM 159 CG1 VAL A 10 5.715 -10.272 -0.698 1.00 0.00 C ATOM 160 CG2 VAL A 10 3.499 -9.136 -0.889 1.00 0.00 C ATOM 0 H VAL A 10 5.084 -7.333 -1.758 1.00 0.00 H new ATOM 0 HA VAL A 10 5.827 -9.719 -3.360 1.00 0.00 H new ATOM 0 HB VAL A 10 4.108 -10.880 -1.998 1.00 0.00 H new ATOM 0 HG11 VAL A 10 5.347 -10.850 0.150 1.00 0.00 H new ATOM 0 HG12 VAL A 10 6.468 -10.851 -1.233 1.00 0.00 H new ATOM 0 HG13 VAL A 10 6.159 -9.343 -0.339 1.00 0.00 H new ATOM 0 HG21 VAL A 10 3.129 -9.712 -0.041 1.00 0.00 H new ATOM 0 HG22 VAL A 10 3.945 -8.208 -0.530 1.00 0.00 H new ATOM 0 HG23 VAL A 10 2.672 -8.905 -1.560 1.00 0.00 H new ATOM 170 N THR A 11 3.640 -9.787 -4.681 1.00 0.00 N ATOM 171 CA THR A 11 2.569 -9.610 -5.654 1.00 0.00 C ATOM 172 C THR A 11 1.202 -9.790 -5.000 1.00 0.00 C ATOM 173 O THR A 11 0.636 -10.881 -5.018 1.00 0.00 O ATOM 174 CB THR A 11 2.724 -10.621 -6.792 1.00 0.00 C ATOM 175 OG1 THR A 11 3.794 -10.220 -7.637 1.00 0.00 O ATOM 176 CG2 THR A 11 1.427 -10.681 -7.602 1.00 0.00 C ATOM 0 H THR A 11 4.134 -10.677 -4.749 1.00 0.00 H new ATOM 0 HA THR A 11 2.636 -8.597 -6.050 1.00 0.00 H new ATOM 0 HB THR A 11 2.938 -11.606 -6.378 1.00 0.00 H new ATOM 0 HG1 THR A 11 3.896 -10.867 -8.366 1.00 0.00 H new ATOM 0 HG21 THR A 11 1.537 -11.401 -8.413 1.00 0.00 H new ATOM 0 HG22 THR A 11 0.607 -10.988 -6.953 1.00 0.00 H new ATOM 0 HG23 THR A 11 1.212 -9.697 -8.018 1.00 0.00 H new ATOM 184 N CYS A 12 0.673 -8.710 -4.430 1.00 0.00 N ATOM 185 CA CYS A 12 -0.634 -8.767 -3.785 1.00 0.00 C ATOM 186 C CYS A 12 -1.608 -9.569 -4.645 1.00 0.00 C ATOM 187 O CYS A 12 -1.295 -9.924 -5.781 1.00 0.00 O ATOM 188 CB CYS A 12 -1.173 -7.350 -3.566 1.00 0.00 C ATOM 189 SG CYS A 12 0.110 -6.329 -2.798 1.00 0.00 S ATOM 0 H CYS A 12 1.124 -7.795 -4.402 1.00 0.00 H new ATOM 0 HA CYS A 12 -0.529 -9.259 -2.818 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -1.479 -6.914 -4.517 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -2.058 -7.380 -2.930 1.00 0.00 H new ATOM 194 N HIS A 13 -2.784 -9.862 -4.099 1.00 0.00 N ATOM 195 CA HIS A 13 -3.781 -10.634 -4.837 1.00 0.00 C ATOM 196 C HIS A 13 -4.215 -9.901 -6.102 1.00 0.00 C ATOM 197 O HIS A 13 -3.941 -8.713 -6.270 1.00 0.00 O ATOM 198 CB HIS A 13 -5.006 -10.898 -3.960 1.00 0.00 C ATOM 199 CG HIS A 13 -5.696 -12.146 -4.435 1.00 0.00 C ATOM 200 ND1 HIS A 13 -6.941 -12.119 -5.046 1.00 0.00 N ATOM 201 CD2 HIS A 13 -5.322 -13.467 -4.406 1.00 0.00 C ATOM 202 CE1 HIS A 13 -7.268 -13.387 -5.357 1.00 0.00 C ATOM 203 NE2 HIS A 13 -6.315 -14.248 -4.989 1.00 0.00 N ATOM 0 H HIS A 13 -3.069 -9.582 -3.161 1.00 0.00 H new ATOM 0 HA HIS A 13 -3.324 -11.582 -5.119 1.00 0.00 H new ATOM 0 HB2 HIS A 13 -4.705 -11.009 -2.918 1.00 0.00 H new ATOM 0 HB3 HIS A 13 -5.690 -10.050 -4.006 1.00 0.00 H new ATOM 0 HD2 HIS A 13 -4.397 -13.843 -3.993 1.00 0.00 H new ATOM 0 HE1 HIS A 13 -8.188 -13.673 -5.844 1.00 0.00 H new ATOM 0 HE2 HIS A 13 -6.315 -15.261 -5.110 1.00 0.00 H new ATOM 211 N ARG A 14 -4.898 -10.620 -6.989 1.00 0.00 N ATOM 212 CA ARG A 14 -5.371 -10.033 -8.236 1.00 0.00 C ATOM 213 C ARG A 14 -6.409 -8.952 -7.949 1.00 0.00 C ATOM 214 O ARG A 14 -6.552 -7.997 -8.711 1.00 0.00 O ATOM 215 CB ARG A 14 -5.986 -11.118 -9.124 1.00 0.00 C ATOM 216 CG ARG A 14 -5.246 -11.167 -10.463 1.00 0.00 C ATOM 217 CD ARG A 14 -6.080 -11.943 -11.484 1.00 0.00 C ATOM 218 NE ARG A 14 -5.328 -13.090 -11.981 1.00 0.00 N ATOM 219 CZ ARG A 14 -5.848 -13.912 -12.886 1.00 0.00 C ATOM 220 NH1 ARG A 14 -7.053 -13.703 -13.339 1.00 0.00 N ATOM 221 NH2 ARG A 14 -5.155 -14.929 -13.319 1.00 0.00 N ATOM 0 H ARG A 14 -5.135 -11.605 -6.867 1.00 0.00 H new ATOM 0 HA ARG A 14 -4.525 -9.583 -8.754 1.00 0.00 H new ATOM 0 HB2 ARG A 14 -5.924 -12.086 -8.627 1.00 0.00 H new ATOM 0 HB3 ARG A 14 -7.043 -10.911 -9.289 1.00 0.00 H new ATOM 0 HG2 ARG A 14 -5.060 -10.156 -10.824 1.00 0.00 H new ATOM 0 HG3 ARG A 14 -4.274 -11.644 -10.335 1.00 0.00 H new ATOM 0 HD2 ARG A 14 -7.009 -12.280 -11.025 1.00 0.00 H new ATOM 0 HD3 ARG A 14 -6.352 -11.290 -12.313 1.00 0.00 H new ATOM 0 HE ARG A 14 -4.387 -13.264 -11.628 1.00 0.00 H new ATOM 0 HH11 ARG A 14 -7.595 -12.909 -12.998 1.00 0.00 H new ATOM 0 HH12 ARG A 14 -7.453 -14.333 -14.034 1.00 0.00 H new ATOM 0 HH21 ARG A 14 -4.213 -15.093 -12.963 1.00 0.00 H new ATOM 0 HH22 ARG A 14 -5.555 -15.560 -14.014 1.00 0.00 H new ATOM 235 N ASP A 15 -7.128 -9.114 -6.843 1.00 0.00 N ATOM 236 CA ASP A 15 -8.148 -8.147 -6.459 1.00 0.00 C ATOM 237 C ASP A 15 -7.512 -6.789 -6.174 1.00 0.00 C ATOM 238 O ASP A 15 -8.056 -5.750 -6.546 1.00 0.00 O ATOM 239 CB ASP A 15 -8.893 -8.642 -5.214 1.00 0.00 C ATOM 240 CG ASP A 15 -10.367 -8.862 -5.538 1.00 0.00 C ATOM 241 OD1 ASP A 15 -10.704 -9.958 -5.954 1.00 0.00 O ATOM 242 OD2 ASP A 15 -11.138 -7.932 -5.365 1.00 0.00 O ATOM 0 H ASP A 15 -7.024 -9.900 -6.201 1.00 0.00 H new ATOM 0 HA ASP A 15 -8.854 -8.039 -7.282 1.00 0.00 H new ATOM 0 HB2 ASP A 15 -8.448 -9.572 -4.860 1.00 0.00 H new ATOM 0 HB3 ASP A 15 -8.794 -7.914 -4.408 1.00 0.00 H new ATOM 247 N MET A 16 -6.357 -6.805 -5.514 1.00 0.00 N ATOM 248 CA MET A 16 -5.656 -5.572 -5.186 1.00 0.00 C ATOM 249 C MET A 16 -4.984 -4.985 -6.423 1.00 0.00 C ATOM 250 O MET A 16 -4.044 -5.566 -6.965 1.00 0.00 O ATOM 251 CB MET A 16 -4.594 -5.848 -4.123 1.00 0.00 C ATOM 252 CG MET A 16 -5.266 -6.117 -2.777 1.00 0.00 C ATOM 253 SD MET A 16 -4.443 -7.506 -1.960 1.00 0.00 S ATOM 254 CE MET A 16 -5.879 -8.112 -1.044 1.00 0.00 C ATOM 0 H MET A 16 -5.890 -7.655 -5.198 1.00 0.00 H new ATOM 0 HA MET A 16 -6.385 -4.856 -4.807 1.00 0.00 H new ATOM 0 HB2 MET A 16 -3.988 -6.706 -4.415 1.00 0.00 H new ATOM 0 HB3 MET A 16 -3.920 -4.995 -4.039 1.00 0.00 H new ATOM 0 HG2 MET A 16 -5.214 -5.228 -2.148 1.00 0.00 H new ATOM 0 HG3 MET A 16 -6.322 -6.342 -2.924 1.00 0.00 H new ATOM 0 HE1 MET A 16 -5.594 -8.986 -0.458 1.00 0.00 H new ATOM 0 HE2 MET A 16 -6.242 -7.330 -0.377 1.00 0.00 H new ATOM 0 HE3 MET A 16 -6.668 -8.387 -1.744 1.00 0.00 H new ATOM 264 N LYS A 17 -5.463 -3.824 -6.858 1.00 0.00 N ATOM 265 CA LYS A 17 -4.887 -3.163 -8.024 1.00 0.00 C ATOM 266 C LYS A 17 -4.369 -1.782 -7.638 1.00 0.00 C ATOM 267 O LYS A 17 -4.141 -0.928 -8.495 1.00 0.00 O ATOM 268 CB LYS A 17 -5.934 -3.035 -9.135 1.00 0.00 C ATOM 269 CG LYS A 17 -5.631 -4.053 -10.239 1.00 0.00 C ATOM 270 CD LYS A 17 -6.496 -3.754 -11.466 1.00 0.00 C ATOM 271 CE LYS A 17 -6.013 -4.594 -12.652 1.00 0.00 C ATOM 272 NZ LYS A 17 -7.144 -5.414 -13.170 1.00 0.00 N ATOM 0 H LYS A 17 -6.241 -3.325 -6.426 1.00 0.00 H new ATOM 0 HA LYS A 17 -4.057 -3.766 -8.392 1.00 0.00 H new ATOM 0 HB2 LYS A 17 -6.932 -3.206 -8.731 1.00 0.00 H new ATOM 0 HB3 LYS A 17 -5.925 -2.025 -9.544 1.00 0.00 H new ATOM 0 HG2 LYS A 17 -4.575 -4.010 -10.507 1.00 0.00 H new ATOM 0 HG3 LYS A 17 -5.828 -5.063 -9.880 1.00 0.00 H new ATOM 0 HD2 LYS A 17 -7.541 -3.978 -11.250 1.00 0.00 H new ATOM 0 HD3 LYS A 17 -6.442 -2.694 -11.712 1.00 0.00 H new ATOM 0 HE2 LYS A 17 -5.629 -3.945 -13.439 1.00 0.00 H new ATOM 0 HE3 LYS A 17 -5.192 -5.241 -12.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 -6.818 -5.985 -13.976 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 -7.490 -6.043 -12.417 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 -7.914 -4.787 -13.479 1.00 0.00 H new ATOM 286 N PHE A 18 -4.184 -1.577 -6.337 1.00 0.00 N ATOM 287 CA PHE A 18 -3.688 -0.304 -5.829 1.00 0.00 C ATOM 288 C PHE A 18 -2.953 -0.512 -4.513 1.00 0.00 C ATOM 289 O PHE A 18 -3.433 -1.217 -3.626 1.00 0.00 O ATOM 290 CB PHE A 18 -4.853 0.663 -5.614 1.00 0.00 C ATOM 291 CG PHE A 18 -5.693 0.725 -6.866 1.00 0.00 C ATOM 292 CD1 PHE A 18 -5.382 1.645 -7.874 1.00 0.00 C ATOM 293 CD2 PHE A 18 -6.780 -0.143 -7.020 1.00 0.00 C ATOM 294 CE1 PHE A 18 -6.161 1.698 -9.037 1.00 0.00 C ATOM 295 CE2 PHE A 18 -7.558 -0.089 -8.182 1.00 0.00 C ATOM 296 CZ PHE A 18 -7.249 0.831 -9.191 1.00 0.00 C ATOM 0 H PHE A 18 -4.370 -2.275 -5.617 1.00 0.00 H new ATOM 0 HA PHE A 18 -2.998 0.117 -6.561 1.00 0.00 H new ATOM 0 HB2 PHE A 18 -5.461 0.335 -4.771 1.00 0.00 H new ATOM 0 HB3 PHE A 18 -4.475 1.655 -5.367 1.00 0.00 H new ATOM 0 HD1 PHE A 18 -4.542 2.313 -7.755 1.00 0.00 H new ATOM 0 HD2 PHE A 18 -7.018 -0.854 -6.243 1.00 0.00 H new ATOM 0 HE1 PHE A 18 -5.922 2.408 -9.815 1.00 0.00 H new ATOM 0 HE2 PHE A 18 -8.398 -0.758 -8.301 1.00 0.00 H new ATOM 0 HZ PHE A 18 -7.850 0.872 -10.088 1.00 0.00 H new ATOM 306 N CYS A 19 -1.790 0.112 -4.389 1.00 0.00 N ATOM 307 CA CYS A 19 -1.001 -0.001 -3.174 1.00 0.00 C ATOM 308 C CYS A 19 -1.225 1.225 -2.312 1.00 0.00 C ATOM 309 O CYS A 19 -1.547 2.295 -2.821 1.00 0.00 O ATOM 310 CB CYS A 19 0.483 -0.124 -3.515 1.00 0.00 C ATOM 311 SG CYS A 19 1.406 -0.584 -2.028 1.00 0.00 S ATOM 0 H CYS A 19 -1.375 0.699 -5.112 1.00 0.00 H new ATOM 0 HA CYS A 19 -1.312 -0.894 -2.631 1.00 0.00 H new ATOM 0 HB2 CYS A 19 0.628 -0.874 -4.293 1.00 0.00 H new ATOM 0 HB3 CYS A 19 0.856 0.821 -3.910 1.00 0.00 H new ATOM 316 N TYR A 20 -1.063 1.077 -1.008 1.00 0.00 N ATOM 317 CA TYR A 20 -1.268 2.212 -0.124 1.00 0.00 C ATOM 318 C TYR A 20 -0.253 2.239 1.010 1.00 0.00 C ATOM 319 O TYR A 20 0.166 1.199 1.518 1.00 0.00 O ATOM 320 CB TYR A 20 -2.684 2.183 0.448 1.00 0.00 C ATOM 321 CG TYR A 20 -2.814 1.067 1.457 1.00 0.00 C ATOM 322 CD1 TYR A 20 -3.194 -0.215 1.040 1.00 0.00 C ATOM 323 CD2 TYR A 20 -2.568 1.317 2.813 1.00 0.00 C ATOM 324 CE1 TYR A 20 -3.327 -1.245 1.980 1.00 0.00 C ATOM 325 CE2 TYR A 20 -2.698 0.287 3.750 1.00 0.00 C ATOM 326 CZ TYR A 20 -3.079 -0.994 3.334 1.00 0.00 C ATOM 327 OH TYR A 20 -3.213 -2.008 4.260 1.00 0.00 O ATOM 0 H TYR A 20 -0.797 0.207 -0.547 1.00 0.00 H new ATOM 0 HA TYR A 20 -1.130 3.117 -0.715 1.00 0.00 H new ATOM 0 HB2 TYR A 20 -2.914 3.139 0.920 1.00 0.00 H new ATOM 0 HB3 TYR A 20 -3.406 2.043 -0.356 1.00 0.00 H new ATOM 0 HD1 TYR A 20 -3.384 -0.409 -0.005 1.00 0.00 H new ATOM 0 HD2 TYR A 20 -2.278 2.306 3.135 1.00 0.00 H new ATOM 0 HE1 TYR A 20 -3.621 -2.233 1.659 1.00 0.00 H new ATOM 0 HE2 TYR A 20 -2.504 0.480 4.795 1.00 0.00 H new ATOM 0 HH TYR A 20 -3.003 -1.665 5.154 1.00 0.00 H new ATOM 337 N HIS A 21 0.123 3.450 1.403 1.00 0.00 N ATOM 338 CA HIS A 21 1.081 3.642 2.484 1.00 0.00 C ATOM 339 C HIS A 21 0.401 4.322 3.664 1.00 0.00 C ATOM 340 O HIS A 21 0.305 5.550 3.713 1.00 0.00 O ATOM 341 CB HIS A 21 2.249 4.502 2.002 1.00 0.00 C ATOM 342 CG HIS A 21 3.230 4.689 3.127 1.00 0.00 C ATOM 343 ND1 HIS A 21 3.285 5.856 3.874 1.00 0.00 N ATOM 344 CD2 HIS A 21 4.197 3.865 3.648 1.00 0.00 C ATOM 345 CE1 HIS A 21 4.255 5.704 4.794 1.00 0.00 C ATOM 346 NE2 HIS A 21 4.843 4.508 4.700 1.00 0.00 N ATOM 0 H HIS A 21 -0.222 4.315 0.988 1.00 0.00 H new ATOM 0 HA HIS A 21 1.458 2.668 2.797 1.00 0.00 H new ATOM 0 HB2 HIS A 21 2.739 4.026 1.153 1.00 0.00 H new ATOM 0 HB3 HIS A 21 1.885 5.470 1.658 1.00 0.00 H new ATOM 0 HD2 HIS A 21 4.422 2.869 3.295 1.00 0.00 H new ATOM 0 HE1 HIS A 21 4.525 6.457 5.520 1.00 0.00 H new ATOM 0 HE2 HIS A 21 5.602 4.144 5.276 1.00 0.00 H new ATOM 354 N ASN A 22 -0.079 3.522 4.607 1.00 0.00 N ATOM 355 CA ASN A 22 -0.760 4.066 5.773 1.00 0.00 C ATOM 356 C ASN A 22 0.222 4.340 6.905 1.00 0.00 C ATOM 357 O ASN A 22 1.032 3.485 7.262 1.00 0.00 O ATOM 358 CB ASN A 22 -1.836 3.092 6.253 1.00 0.00 C ATOM 359 CG ASN A 22 -2.501 3.630 7.515 1.00 0.00 C ATOM 360 OD1 ASN A 22 -2.766 4.829 7.615 1.00 0.00 O ATOM 361 ND2 ASN A 22 -2.787 2.812 8.491 1.00 0.00 N ATOM 0 H ASN A 22 -0.010 2.504 4.588 1.00 0.00 H new ATOM 0 HA ASN A 22 -1.223 5.009 5.482 1.00 0.00 H new ATOM 0 HB2 ASN A 22 -2.582 2.948 5.472 1.00 0.00 H new ATOM 0 HB3 ASN A 22 -1.392 2.117 6.453 1.00 0.00 H new ATOM 0 HD21 ASN A 22 -3.231 3.165 9.339 1.00 0.00 H new ATOM 0 HD22 ASN A 22 -2.567 1.820 8.406 1.00 0.00 H new ATOM 368 N THR A 23 0.136 5.541 7.470 1.00 0.00 N ATOM 369 CA THR A 23 1.013 5.925 8.568 1.00 0.00 C ATOM 370 C THR A 23 0.325 5.676 9.906 1.00 0.00 C ATOM 371 O THR A 23 0.978 5.374 10.904 1.00 0.00 O ATOM 372 CB THR A 23 1.381 7.406 8.449 1.00 0.00 C ATOM 373 OG1 THR A 23 0.313 8.106 7.825 1.00 0.00 O ATOM 374 CG2 THR A 23 2.651 7.554 7.610 1.00 0.00 C ATOM 0 H THR A 23 -0.529 6.261 7.186 1.00 0.00 H new ATOM 0 HA THR A 23 1.920 5.322 8.517 1.00 0.00 H new ATOM 0 HB THR A 23 1.557 7.819 9.442 1.00 0.00 H new ATOM 0 HG1 THR A 23 0.070 8.884 8.369 1.00 0.00 H new ATOM 0 HG21 THR A 23 2.911 8.609 7.527 1.00 0.00 H new ATOM 0 HG22 THR A 23 3.469 7.016 8.089 1.00 0.00 H new ATOM 0 HG23 THR A 23 2.480 7.143 6.615 1.00 0.00 H new ATOM 382 N GLY A 24 -0.998 5.804 9.915 1.00 0.00 N ATOM 383 CA GLY A 24 -1.768 5.589 11.135 1.00 0.00 C ATOM 384 C GLY A 24 -1.350 6.572 12.223 1.00 0.00 C ATOM 385 O GLY A 24 -0.207 7.026 12.256 1.00 0.00 O ATOM 0 H GLY A 24 -1.556 6.054 9.098 1.00 0.00 H new ATOM 0 HA2 GLY A 24 -2.831 5.705 10.924 1.00 0.00 H new ATOM 0 HA3 GLY A 24 -1.622 4.568 11.487 1.00 0.00 H new ATOM 557 N LEU A 34 1.711 0.905 8.321 1.00 0.00 N ATOM 558 CA LEU A 34 0.661 -0.045 7.976 1.00 0.00 C ATOM 559 C LEU A 34 0.529 -0.162 6.464 1.00 0.00 C ATOM 560 O LEU A 34 -0.562 -0.021 5.912 1.00 0.00 O ATOM 561 CB LEU A 34 -0.671 0.404 8.584 1.00 0.00 C ATOM 562 CG LEU A 34 -0.881 -0.300 9.926 1.00 0.00 C ATOM 563 CD1 LEU A 34 0.099 0.266 10.955 1.00 0.00 C ATOM 564 CD2 LEU A 34 -2.316 -0.069 10.408 1.00 0.00 C ATOM 0 HA LEU A 34 0.927 -1.022 8.381 1.00 0.00 H new ATOM 0 HB2 LEU A 34 -0.673 1.485 8.724 1.00 0.00 H new ATOM 0 HB3 LEU A 34 -1.491 0.169 7.905 1.00 0.00 H new ATOM 0 HG LEU A 34 -0.708 -1.369 9.806 1.00 0.00 H new ATOM 0 HD11 LEU A 34 -0.049 -0.234 11.912 1.00 0.00 H new ATOM 0 HD12 LEU A 34 1.121 0.101 10.613 1.00 0.00 H new ATOM 0 HD13 LEU A 34 -0.076 1.335 11.074 1.00 0.00 H new ATOM 0 HD21 LEU A 34 -2.464 -0.571 11.364 1.00 0.00 H new ATOM 0 HD22 LEU A 34 -2.492 1.000 10.529 1.00 0.00 H new ATOM 0 HD23 LEU A 34 -3.015 -0.471 9.675 1.00 0.00 H new ATOM 576 N GLN A 35 1.651 -0.420 5.798 1.00 0.00 N ATOM 577 CA GLN A 35 1.647 -0.553 4.348 1.00 0.00 C ATOM 578 C GLN A 35 0.943 -1.837 3.923 1.00 0.00 C ATOM 579 O GLN A 35 1.090 -2.881 4.558 1.00 0.00 O ATOM 580 CB GLN A 35 3.081 -0.552 3.813 1.00 0.00 C ATOM 581 CG GLN A 35 4.031 -1.112 4.873 1.00 0.00 C ATOM 582 CD GLN A 35 3.361 -2.256 5.626 1.00 0.00 C ATOM 583 OE1 GLN A 35 2.939 -2.084 6.770 1.00 0.00 O ATOM 584 NE2 GLN A 35 3.238 -3.421 5.051 1.00 0.00 N ATOM 0 H GLN A 35 2.565 -0.540 6.235 1.00 0.00 H new ATOM 0 HA GLN A 35 1.106 0.297 3.932 1.00 0.00 H new ATOM 0 HB2 GLN A 35 3.140 -1.152 2.905 1.00 0.00 H new ATOM 0 HB3 GLN A 35 3.378 0.462 3.545 1.00 0.00 H new ATOM 0 HG2 GLN A 35 4.948 -1.465 4.401 1.00 0.00 H new ATOM 0 HG3 GLN A 35 4.315 -0.324 5.571 1.00 0.00 H new ATOM 0 HE21 GLN A 35 3.588 -3.562 4.103 1.00 0.00 H new ATOM 0 HE22 GLN A 35 2.792 -4.191 5.549 1.00 0.00 H new ATOM 593 N GLY A 36 0.177 -1.748 2.842 1.00 0.00 N ATOM 594 CA GLY A 36 -0.552 -2.903 2.328 1.00 0.00 C ATOM 595 C GLY A 36 -1.194 -2.579 0.981 1.00 0.00 C ATOM 596 O GLY A 36 -1.114 -1.446 0.505 1.00 0.00 O ATOM 0 H GLY A 36 0.044 -0.891 2.305 1.00 0.00 H new ATOM 0 HA2 GLY A 36 0.127 -3.749 2.219 1.00 0.00 H new ATOM 0 HA3 GLY A 36 -1.321 -3.201 3.041 1.00 0.00 H new ATOM 600 N CYS A 37 -1.831 -3.575 0.370 1.00 0.00 N ATOM 601 CA CYS A 37 -2.480 -3.367 -0.921 1.00 0.00 C ATOM 602 C CYS A 37 -3.994 -3.311 -0.760 1.00 0.00 C ATOM 603 O CYS A 37 -4.534 -3.707 0.273 1.00 0.00 O ATOM 604 CB CYS A 37 -2.119 -4.499 -1.889 1.00 0.00 C ATOM 605 SG CYS A 37 -0.790 -5.508 -1.186 1.00 0.00 S ATOM 0 H CYS A 37 -1.911 -4.521 0.742 1.00 0.00 H new ATOM 0 HA CYS A 37 -2.127 -2.418 -1.324 1.00 0.00 H new ATOM 0 HB2 CYS A 37 -2.995 -5.118 -2.081 1.00 0.00 H new ATOM 0 HB3 CYS A 37 -1.805 -4.084 -2.847 1.00 0.00 H new ATOM 610 N SER A 38 -4.674 -2.814 -1.790 1.00 0.00 N ATOM 611 CA SER A 38 -6.127 -2.712 -1.752 1.00 0.00 C ATOM 612 C SER A 38 -6.682 -2.401 -3.139 1.00 0.00 C ATOM 613 O SER A 38 -6.098 -1.622 -3.893 1.00 0.00 O ATOM 614 CB SER A 38 -6.544 -1.615 -0.774 1.00 0.00 C ATOM 615 OG SER A 38 -7.962 -1.574 -0.692 1.00 0.00 O ATOM 0 H SER A 38 -4.246 -2.479 -2.653 1.00 0.00 H new ATOM 0 HA SER A 38 -6.532 -3.668 -1.421 1.00 0.00 H new ATOM 0 HB2 SER A 38 -6.117 -1.807 0.210 1.00 0.00 H new ATOM 0 HB3 SER A 38 -6.159 -0.651 -1.106 1.00 0.00 H new ATOM 0 HG SER A 38 -8.233 -0.872 -0.064 1.00 0.00 H new ATOM 621 N SER A 39 -7.814 -3.015 -3.467 1.00 0.00 N ATOM 622 CA SER A 39 -8.445 -2.798 -4.762 1.00 0.00 C ATOM 623 C SER A 39 -9.147 -1.445 -4.793 1.00 0.00 C ATOM 624 O SER A 39 -9.573 -0.977 -5.850 1.00 0.00 O ATOM 625 CB SER A 39 -9.460 -3.907 -5.035 1.00 0.00 C ATOM 626 OG SER A 39 -9.093 -5.071 -4.304 1.00 0.00 O ATOM 0 H SER A 39 -8.311 -3.664 -2.857 1.00 0.00 H new ATOM 0 HA SER A 39 -7.673 -2.812 -5.532 1.00 0.00 H new ATOM 0 HB2 SER A 39 -10.459 -3.581 -4.745 1.00 0.00 H new ATOM 0 HB3 SER A 39 -9.495 -4.129 -6.102 1.00 0.00 H new ATOM 0 HG SER A 39 -9.743 -5.784 -4.476 1.00 0.00 H new ATOM 632 N SER A 40 -9.261 -0.821 -3.626 1.00 0.00 N ATOM 633 CA SER A 40 -9.911 0.479 -3.524 1.00 0.00 C ATOM 634 C SER A 40 -9.345 1.264 -2.346 1.00 0.00 C ATOM 635 O SER A 40 -10.082 1.685 -1.454 1.00 0.00 O ATOM 636 CB SER A 40 -11.417 0.294 -3.344 1.00 0.00 C ATOM 637 OG SER A 40 -11.947 1.409 -2.640 1.00 0.00 O ATOM 0 H SER A 40 -8.914 -1.192 -2.742 1.00 0.00 H new ATOM 0 HA SER A 40 -9.723 1.036 -4.442 1.00 0.00 H new ATOM 0 HB2 SER A 40 -11.902 0.199 -4.316 1.00 0.00 H new ATOM 0 HB3 SER A 40 -11.619 -0.626 -2.796 1.00 0.00 H new ATOM 0 HG SER A 40 -11.649 1.378 -1.707 1.00 0.00 H new ATOM 643 N CYS A 41 -8.030 1.456 -2.351 1.00 0.00 N ATOM 644 CA CYS A 41 -7.369 2.189 -1.279 1.00 0.00 C ATOM 645 C CYS A 41 -8.064 3.522 -1.027 1.00 0.00 C ATOM 646 O CYS A 41 -8.678 4.094 -1.929 1.00 0.00 O ATOM 647 CB CYS A 41 -5.904 2.434 -1.646 1.00 0.00 C ATOM 648 SG CYS A 41 -5.245 3.785 -0.636 1.00 0.00 S ATOM 0 H CYS A 41 -7.404 1.116 -3.081 1.00 0.00 H new ATOM 0 HA CYS A 41 -7.423 1.592 -0.369 1.00 0.00 H new ATOM 0 HB2 CYS A 41 -5.321 1.527 -1.484 1.00 0.00 H new ATOM 0 HB3 CYS A 41 -5.820 2.682 -2.704 1.00 0.00 H new ATOM 653 N SER A 42 -7.960 4.011 0.204 1.00 0.00 N ATOM 654 CA SER A 42 -8.582 5.278 0.569 1.00 0.00 C ATOM 655 C SER A 42 -7.536 6.387 0.625 1.00 0.00 C ATOM 656 O SER A 42 -6.959 6.657 1.679 1.00 0.00 O ATOM 657 CB SER A 42 -9.265 5.150 1.930 1.00 0.00 C ATOM 658 OG SER A 42 -10.665 5.008 1.742 1.00 0.00 O ATOM 0 H SER A 42 -7.454 3.552 0.962 1.00 0.00 H new ATOM 0 HA SER A 42 -9.325 5.530 -0.187 1.00 0.00 H new ATOM 0 HB2 SER A 42 -8.870 4.289 2.468 1.00 0.00 H new ATOM 0 HB3 SER A 42 -9.056 6.030 2.539 1.00 0.00 H new ATOM 0 HG SER A 42 -11.105 4.924 2.614 1.00 0.00 H new ATOM 664 N GLU A 43 -7.295 7.025 -0.515 1.00 0.00 N ATOM 665 CA GLU A 43 -6.315 8.102 -0.585 1.00 0.00 C ATOM 666 C GLU A 43 -6.693 9.237 0.362 1.00 0.00 C ATOM 667 O GLU A 43 -7.776 9.813 0.254 1.00 0.00 O ATOM 668 CB GLU A 43 -6.230 8.638 -2.016 1.00 0.00 C ATOM 669 CG GLU A 43 -5.281 9.836 -2.057 1.00 0.00 C ATOM 670 CD GLU A 43 -5.088 10.299 -3.496 1.00 0.00 C ATOM 671 OE1 GLU A 43 -4.458 9.575 -4.251 1.00 0.00 O ATOM 672 OE2 GLU A 43 -5.574 11.369 -3.825 1.00 0.00 O ATOM 0 H GLU A 43 -7.761 6.817 -1.398 1.00 0.00 H new ATOM 0 HA GLU A 43 -5.345 7.703 -0.286 1.00 0.00 H new ATOM 0 HB2 GLU A 43 -5.875 7.856 -2.688 1.00 0.00 H new ATOM 0 HB3 GLU A 43 -7.220 8.933 -2.365 1.00 0.00 H new ATOM 0 HG2 GLU A 43 -5.684 10.651 -1.455 1.00 0.00 H new ATOM 0 HG3 GLU A 43 -4.319 9.564 -1.622 1.00 0.00 H new ATOM 679 N THR A 44 -5.792 9.556 1.286 1.00 0.00 N ATOM 680 CA THR A 44 -6.041 10.628 2.244 1.00 0.00 C ATOM 681 C THR A 44 -4.727 11.269 2.683 1.00 0.00 C ATOM 682 O THR A 44 -3.780 11.363 1.901 1.00 0.00 O ATOM 683 CB THR A 44 -6.780 10.080 3.466 1.00 0.00 C ATOM 684 OG1 THR A 44 -7.398 8.845 3.129 1.00 0.00 O ATOM 685 CG2 THR A 44 -7.847 11.081 3.910 1.00 0.00 C ATOM 0 H THR A 44 -4.890 9.092 1.392 1.00 0.00 H new ATOM 0 HA THR A 44 -6.658 11.385 1.760 1.00 0.00 H new ATOM 0 HB THR A 44 -6.072 9.923 4.279 1.00 0.00 H new ATOM 0 HG1 THR A 44 -6.709 8.182 2.915 1.00 0.00 H new ATOM 0 HG21 THR A 44 -8.373 10.690 4.781 1.00 0.00 H new ATOM 0 HG22 THR A 44 -7.373 12.028 4.168 1.00 0.00 H new ATOM 0 HG23 THR A 44 -8.557 11.240 3.098 1.00 0.00 H new ATOM 693 N GLU A 45 -4.675 11.712 3.936 1.00 0.00 N ATOM 694 CA GLU A 45 -3.470 12.345 4.462 1.00 0.00 C ATOM 695 C GLU A 45 -2.585 11.321 5.165 1.00 0.00 C ATOM 696 O GLU A 45 -1.361 11.358 5.042 1.00 0.00 O ATOM 697 CB GLU A 45 -3.849 13.456 5.443 1.00 0.00 C ATOM 698 CG GLU A 45 -4.981 12.972 6.352 1.00 0.00 C ATOM 699 CD GLU A 45 -5.116 13.900 7.555 1.00 0.00 C ATOM 700 OE1 GLU A 45 -4.404 14.890 7.596 1.00 0.00 O ATOM 701 OE2 GLU A 45 -5.930 13.607 8.415 1.00 0.00 O ATOM 0 H GLU A 45 -5.446 11.645 4.601 1.00 0.00 H new ATOM 0 HA GLU A 45 -2.915 12.772 3.627 1.00 0.00 H new ATOM 0 HB2 GLU A 45 -2.983 13.738 6.042 1.00 0.00 H new ATOM 0 HB3 GLU A 45 -4.162 14.346 4.897 1.00 0.00 H new ATOM 0 HG2 GLU A 45 -5.918 12.945 5.796 1.00 0.00 H new ATOM 0 HG3 GLU A 45 -4.779 11.955 6.688 1.00 0.00 H new ATOM 708 N ASN A 46 -3.210 10.408 5.901 1.00 0.00 N ATOM 709 CA ASN A 46 -2.467 9.378 6.616 1.00 0.00 C ATOM 710 C ASN A 46 -2.332 8.129 5.754 1.00 0.00 C ATOM 711 O ASN A 46 -1.355 7.390 5.863 1.00 0.00 O ATOM 712 CB ASN A 46 -3.182 9.027 7.921 1.00 0.00 C ATOM 713 CG ASN A 46 -2.160 8.753 9.018 1.00 0.00 C ATOM 714 OD1 ASN A 46 -1.082 9.486 9.089 1.00 0.00 O flip ATOM 715 ND2 ASN A 46 -2.347 7.849 9.831 1.00 0.00 N flip ATOM 0 H ASN A 46 -4.222 10.360 6.017 1.00 0.00 H new ATOM 0 HA ASN A 46 -1.472 9.761 6.843 1.00 0.00 H new ATOM 0 HB2 ASN A 46 -3.836 9.846 8.219 1.00 0.00 H new ATOM 0 HB3 ASN A 46 -3.814 8.151 7.775 1.00 0.00 H new ATOM 0 HD21 ASN A 46 -3.190 7.278 9.773 1.00 0.00 H new ATOM 0 HD22 ASN A 46 -1.659 7.671 10.563 1.00 0.00 H new ATOM 722 N ASN A 47 -3.321 7.905 4.894 1.00 0.00 N ATOM 723 CA ASN A 47 -3.303 6.745 4.014 1.00 0.00 C ATOM 724 C ASN A 47 -3.363 7.180 2.557 1.00 0.00 C ATOM 725 O ASN A 47 -4.375 7.708 2.096 1.00 0.00 O ATOM 726 CB ASN A 47 -4.484 5.826 4.327 1.00 0.00 C ATOM 727 CG ASN A 47 -4.746 4.897 3.146 1.00 0.00 C ATOM 728 OD1 ASN A 47 -3.813 4.313 2.596 1.00 0.00 O ATOM 729 ND2 ASN A 47 -5.967 4.724 2.720 1.00 0.00 N ATOM 0 H ASN A 47 -4.138 8.507 4.789 1.00 0.00 H new ATOM 0 HA ASN A 47 -2.373 6.202 4.181 1.00 0.00 H new ATOM 0 HB2 ASN A 47 -4.273 5.240 5.222 1.00 0.00 H new ATOM 0 HB3 ASN A 47 -5.373 6.421 4.537 1.00 0.00 H new ATOM 0 HD21 ASN A 47 -6.149 4.104 1.931 1.00 0.00 H new ATOM 0 HD22 ASN A 47 -6.740 5.208 3.176 1.00 0.00 H new ATOM 736 N LYS A 48 -2.270 6.953 1.839 1.00 0.00 N ATOM 737 CA LYS A 48 -2.208 7.328 0.430 1.00 0.00 C ATOM 738 C LYS A 48 -2.358 6.101 -0.461 1.00 0.00 C ATOM 739 O LYS A 48 -2.111 4.975 -0.031 1.00 0.00 O ATOM 740 CB LYS A 48 -0.879 8.022 0.129 1.00 0.00 C ATOM 741 CG LYS A 48 -0.570 9.037 1.234 1.00 0.00 C ATOM 742 CD LYS A 48 0.661 8.581 2.018 1.00 0.00 C ATOM 743 CE LYS A 48 1.162 9.730 2.894 1.00 0.00 C ATOM 744 NZ LYS A 48 2.583 9.486 3.268 1.00 0.00 N ATOM 0 H LYS A 48 -1.423 6.516 2.203 1.00 0.00 H new ATOM 0 HA LYS A 48 -3.029 8.014 0.223 1.00 0.00 H new ATOM 0 HB2 LYS A 48 -0.079 7.285 0.063 1.00 0.00 H new ATOM 0 HB3 LYS A 48 -0.930 8.524 -0.837 1.00 0.00 H new ATOM 0 HG2 LYS A 48 -0.393 10.021 0.799 1.00 0.00 H new ATOM 0 HG3 LYS A 48 -1.425 9.133 1.903 1.00 0.00 H new ATOM 0 HD2 LYS A 48 0.412 7.719 2.637 1.00 0.00 H new ATOM 0 HD3 LYS A 48 1.446 8.264 1.331 1.00 0.00 H new ATOM 0 HE2 LYS A 48 1.073 10.675 2.359 1.00 0.00 H new ATOM 0 HE3 LYS A 48 0.548 9.812 3.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 48 2.924 10.267 3.864 1.00 0.00 H new ATOM 0 HZ2 LYS A 48 2.655 8.592 3.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 48 3.164 9.428 2.407 1.00 0.00 H new ATOM 758 N CYS A 49 -2.766 6.329 -1.705 1.00 0.00 N ATOM 759 CA CYS A 49 -2.949 5.239 -2.656 1.00 0.00 C ATOM 760 C CYS A 49 -2.001 5.400 -3.838 1.00 0.00 C ATOM 761 O CYS A 49 -1.817 6.502 -4.354 1.00 0.00 O ATOM 762 CB CYS A 49 -4.393 5.220 -3.161 1.00 0.00 C ATOM 763 SG CYS A 49 -5.526 5.436 -1.766 1.00 0.00 S ATOM 0 H CYS A 49 -2.976 7.255 -2.077 1.00 0.00 H new ATOM 0 HA CYS A 49 -2.730 4.299 -2.149 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -4.544 6.015 -3.892 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -4.599 4.277 -3.668 1.00 0.00 H new ATOM 768 N CYS A 50 -1.402 4.293 -4.261 1.00 0.00 N ATOM 769 CA CYS A 50 -0.475 4.316 -5.383 1.00 0.00 C ATOM 770 C CYS A 50 -0.987 3.427 -6.511 1.00 0.00 C ATOM 771 O CYS A 50 -2.104 2.912 -6.447 1.00 0.00 O ATOM 772 CB CYS A 50 0.906 3.832 -4.932 1.00 0.00 C ATOM 773 SG CYS A 50 2.108 5.173 -5.115 1.00 0.00 S ATOM 0 H CYS A 50 -1.542 3.372 -3.845 1.00 0.00 H new ATOM 0 HA CYS A 50 -0.396 5.340 -5.747 1.00 0.00 H new ATOM 0 HB2 CYS A 50 0.866 3.505 -3.893 1.00 0.00 H new ATOM 0 HB3 CYS A 50 1.213 2.971 -5.526 1.00 0.00 H new ATOM 778 N SER A 51 -0.167 3.250 -7.538 1.00 0.00 N ATOM 779 CA SER A 51 -0.548 2.419 -8.673 1.00 0.00 C ATOM 780 C SER A 51 0.694 1.909 -9.394 1.00 0.00 C ATOM 781 O SER A 51 0.658 1.623 -10.592 1.00 0.00 O ATOM 782 CB SER A 51 -1.411 3.224 -9.644 1.00 0.00 C ATOM 783 OG SER A 51 -2.730 3.330 -9.121 1.00 0.00 O ATOM 0 H SER A 51 0.761 3.668 -7.609 1.00 0.00 H new ATOM 0 HA SER A 51 -1.120 1.567 -8.305 1.00 0.00 H new ATOM 0 HB2 SER A 51 -0.985 4.216 -9.791 1.00 0.00 H new ATOM 0 HB3 SER A 51 -1.432 2.738 -10.619 1.00 0.00 H new ATOM 0 HG SER A 51 -2.712 3.172 -8.154 1.00 0.00 H new ATOM 789 N THR A 52 1.793 1.797 -8.656 1.00 0.00 N ATOM 790 CA THR A 52 3.045 1.319 -9.230 1.00 0.00 C ATOM 791 C THR A 52 3.712 0.314 -8.299 1.00 0.00 C ATOM 792 O THR A 52 3.373 0.226 -7.119 1.00 0.00 O ATOM 793 CB THR A 52 3.990 2.498 -9.471 1.00 0.00 C ATOM 794 OG1 THR A 52 3.344 3.462 -10.291 1.00 0.00 O ATOM 795 CG2 THR A 52 5.259 2.003 -10.165 1.00 0.00 C ATOM 0 H THR A 52 1.842 2.029 -7.664 1.00 0.00 H new ATOM 0 HA THR A 52 2.825 0.828 -10.178 1.00 0.00 H new ATOM 0 HB THR A 52 4.255 2.953 -8.516 1.00 0.00 H new ATOM 0 HG1 THR A 52 3.948 4.218 -10.445 1.00 0.00 H new ATOM 0 HG21 THR A 52 5.932 2.844 -10.336 1.00 0.00 H new ATOM 0 HG22 THR A 52 5.754 1.265 -9.534 1.00 0.00 H new ATOM 0 HG23 THR A 52 4.997 1.547 -11.120 1.00 0.00 H new ATOM 803 N ASP A 53 4.663 -0.441 -8.837 1.00 0.00 N ATOM 804 CA ASP A 53 5.375 -1.435 -8.043 1.00 0.00 C ATOM 805 C ASP A 53 6.389 -0.756 -7.130 1.00 0.00 C ATOM 806 O ASP A 53 7.111 0.147 -7.554 1.00 0.00 O ATOM 807 CB ASP A 53 6.093 -2.424 -8.963 1.00 0.00 C ATOM 808 CG ASP A 53 6.346 -1.781 -10.323 1.00 0.00 C ATOM 809 OD1 ASP A 53 5.441 -1.796 -11.140 1.00 0.00 O ATOM 810 OD2 ASP A 53 7.441 -1.283 -10.525 1.00 0.00 O ATOM 0 H ASP A 53 4.957 -0.385 -9.812 1.00 0.00 H new ATOM 0 HA ASP A 53 4.651 -1.973 -7.431 1.00 0.00 H new ATOM 0 HB2 ASP A 53 7.038 -2.730 -8.515 1.00 0.00 H new ATOM 0 HB3 ASP A 53 5.491 -3.325 -9.084 1.00 0.00 H new ATOM 815 N ARG A 54 6.434 -1.191 -5.876 1.00 0.00 N ATOM 816 CA ARG A 54 7.362 -0.612 -4.912 1.00 0.00 C ATOM 817 C ARG A 54 6.999 0.842 -4.629 1.00 0.00 C ATOM 818 O ARG A 54 7.874 1.679 -4.409 1.00 0.00 O ATOM 819 CB ARG A 54 8.793 -0.689 -5.449 1.00 0.00 C ATOM 820 CG ARG A 54 9.778 -0.307 -4.342 1.00 0.00 C ATOM 821 CD ARG A 54 11.068 -1.112 -4.502 1.00 0.00 C ATOM 822 NE ARG A 54 11.668 -0.851 -5.805 1.00 0.00 N ATOM 823 CZ ARG A 54 12.362 0.260 -6.032 1.00 0.00 C ATOM 824 NH1 ARG A 54 12.521 1.137 -5.079 1.00 0.00 N ATOM 825 NH2 ARG A 54 12.886 0.472 -7.209 1.00 0.00 N ATOM 0 H ARG A 54 5.844 -1.936 -5.505 1.00 0.00 H new ATOM 0 HA ARG A 54 7.294 -1.180 -3.984 1.00 0.00 H new ATOM 0 HB2 ARG A 54 9.004 -1.697 -5.806 1.00 0.00 H new ATOM 0 HB3 ARG A 54 8.909 -0.018 -6.300 1.00 0.00 H new ATOM 0 HG2 ARG A 54 9.996 0.760 -4.387 1.00 0.00 H new ATOM 0 HG3 ARG A 54 9.335 -0.501 -3.365 1.00 0.00 H new ATOM 0 HD2 ARG A 54 11.770 -0.848 -3.711 1.00 0.00 H new ATOM 0 HD3 ARG A 54 10.856 -2.176 -4.398 1.00 0.00 H new ATOM 0 HE ARG A 54 11.553 -1.532 -6.555 1.00 0.00 H new ATOM 0 HH11 ARG A 54 12.113 0.970 -4.159 1.00 0.00 H new ATOM 0 HH12 ARG A 54 13.054 1.989 -5.254 1.00 0.00 H new ATOM 0 HH21 ARG A 54 12.763 -0.214 -7.953 1.00 0.00 H new ATOM 0 HH22 ARG A 54 13.419 1.324 -7.384 1.00 0.00 H new ATOM 839 N CYS A 55 5.701 1.137 -4.637 1.00 0.00 N ATOM 840 CA CYS A 55 5.236 2.495 -4.377 1.00 0.00 C ATOM 841 C CYS A 55 5.210 2.768 -2.878 1.00 0.00 C ATOM 842 O CYS A 55 5.669 3.814 -2.419 1.00 0.00 O ATOM 843 CB CYS A 55 3.834 2.690 -4.957 1.00 0.00 C ATOM 844 SG CYS A 55 3.759 4.266 -5.845 1.00 0.00 S ATOM 0 H CYS A 55 4.960 0.460 -4.819 1.00 0.00 H new ATOM 0 HA CYS A 55 5.924 3.193 -4.854 1.00 0.00 H new ATOM 0 HB2 CYS A 55 3.591 1.869 -5.631 1.00 0.00 H new ATOM 0 HB3 CYS A 55 3.093 2.676 -4.157 1.00 0.00 H new