USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=28 USER MOD reduce.3.24.130724 removed 442 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 32 CYS SG : rot 142:sc= -0.559! USER MOD Set 1.2: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 1.3: A 35 CYS SG : rot 57:sc= 0.0912 USER MOD Set 1.4: A 48 HIS : no HE2:sc= -0.27 K(o=-2.5,f=-3) USER MOD Set 1.5: A 49 MET CE :methyl -166:sc= -1.18 (180deg=-1.54!) USER MOD Set 1.6: A 54 HIS : no HE2:sc= -0.562 K(o=-2.5,f=-5.9) USER MOD Set 2.1: A 19 LYS NZ :NH3+ -145:sc= -0.222 (180deg=-1.15) USER MOD Set 2.2: A 40 LYS NZ :NH3+ -148:sc= -0.0839 (180deg=-0.833) USER MOD Set 3.1: A 31 HIS : no HD1:sc= -2.86 K(o=-4.9,f=-6.1!) USER MOD Set 3.2: A 38 SER OG : rot -170:sc= -2.09! USER MOD Set 4.1: A 4 CYS SG : rot -155:sc= 0.523 USER MOD Set 4.2: A 7 CYS SG : rot 128:sc= 0.506 USER MOD Set 4.3: A 20 HIS : no HE2:sc= -3.07! X(o=-2.2!,f=-2.2) USER MOD Set 4.4: A 24 HIS : no HE2:sc= -0.109 K(o=-2.2,f=-4.3) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 13 LYS NZ :NH3+ 165:sc= -0.0322 (180deg=-0.413) USER MOD Single : A 15 SER OG : rot 180:sc= -0.204 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ -151:sc= -0.0386 (180deg=-0.726) USER MOD Single : A 23 THR OG1 : rot 180:sc= 0 USER MOD Single : A 25 THR OG1 : rot -96:sc= -0.254! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN :FLIP amide:sc= -1.1! C(o=-1.8!,f=-1.1!) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc=-0.00883 X(o=-0.0088,f=-0.47) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -165:sc= -1.37 (180deg=-1.88) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0446) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -12.196 -3.323 -10.256 1.00 0.00 N ATOM 26 CA TYR A 2 -13.209 -2.729 -9.346 1.00 0.00 C ATOM 27 C TYR A 2 -14.542 -3.457 -9.462 1.00 0.00 C ATOM 28 O TYR A 2 -15.447 -2.997 -10.132 1.00 0.00 O ATOM 29 CB TYR A 2 -13.420 -1.267 -9.742 1.00 0.00 C ATOM 30 CG TYR A 2 -12.077 -0.537 -9.722 1.00 0.00 C ATOM 31 CD1 TYR A 2 -11.546 -0.088 -8.533 1.00 0.00 C ATOM 32 CD2 TYR A 2 -11.383 -0.313 -10.893 1.00 0.00 C ATOM 33 CE1 TYR A 2 -10.337 0.578 -8.513 1.00 0.00 C ATOM 34 CE2 TYR A 2 -10.174 0.352 -10.874 1.00 0.00 C ATOM 35 CZ TYR A 2 -9.642 0.802 -9.683 1.00 0.00 C ATOM 36 OH TYR A 2 -8.433 1.467 -9.663 1.00 0.00 O ATOM 0 HA TYR A 2 -12.850 -2.814 -8.320 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -13.864 -1.208 -10.736 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -14.117 -0.789 -9.053 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -12.079 -0.258 -7.610 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -11.789 -0.661 -11.832 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.932 0.926 -7.574 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -9.641 0.521 -11.798 1.00 0.00 H new ATOM 0 HH TYR A 2 -8.082 1.536 -10.576 1.00 0.00 H new ATOM 46 N ILE A 3 -14.638 -4.581 -8.809 1.00 0.00 N ATOM 47 CA ILE A 3 -15.900 -5.357 -8.865 1.00 0.00 C ATOM 48 C ILE A 3 -16.176 -6.011 -7.521 1.00 0.00 C ATOM 49 O ILE A 3 -15.511 -6.957 -7.148 1.00 0.00 O ATOM 50 CB ILE A 3 -15.749 -6.451 -9.922 1.00 0.00 C ATOM 51 CG1 ILE A 3 -15.148 -5.864 -11.192 1.00 0.00 C ATOM 52 CG2 ILE A 3 -17.144 -7.007 -10.254 1.00 0.00 C ATOM 53 CD1 ILE A 3 -15.131 -6.938 -12.281 1.00 0.00 C ATOM 0 H ILE A 3 -13.897 -4.992 -8.241 1.00 0.00 H new ATOM 0 HA ILE A 3 -16.725 -4.689 -9.112 1.00 0.00 H new ATOM 0 HB ILE A 3 -15.099 -7.238 -9.541 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -15.731 -5.004 -11.521 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -14.136 -5.508 -10.999 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -17.054 -7.789 -11.008 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -17.594 -7.422 -9.352 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -17.774 -6.204 -10.638 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -14.702 -6.524 -13.193 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -14.530 -7.784 -11.948 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -16.150 -7.272 -12.478 1.00 0.00 H new ATOM 65 N CYS A 4 -17.150 -5.505 -6.803 1.00 0.00 N ATOM 66 CA CYS A 4 -17.442 -6.121 -5.488 1.00 0.00 C ATOM 67 C CYS A 4 -17.797 -7.587 -5.650 1.00 0.00 C ATOM 68 O CYS A 4 -18.876 -7.927 -6.095 1.00 0.00 O ATOM 69 CB CYS A 4 -18.618 -5.408 -4.813 1.00 0.00 C ATOM 70 SG CYS A 4 -19.235 -6.152 -3.285 1.00 0.00 S ATOM 0 H CYS A 4 -17.737 -4.714 -7.068 1.00 0.00 H new ATOM 0 HA CYS A 4 -16.548 -6.026 -4.872 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -18.318 -4.382 -4.598 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -19.441 -5.356 -5.525 1.00 0.00 H new ATOM 0 HG CYS A 4 -20.479 -5.816 -3.110 1.00 0.00 H new ATOM 75 N GLU A 5 -16.879 -8.428 -5.287 1.00 0.00 N ATOM 76 CA GLU A 5 -17.127 -9.883 -5.406 1.00 0.00 C ATOM 77 C GLU A 5 -18.414 -10.290 -4.692 1.00 0.00 C ATOM 78 O GLU A 5 -18.988 -11.320 -4.988 1.00 0.00 O ATOM 79 CB GLU A 5 -15.951 -10.628 -4.758 1.00 0.00 C ATOM 80 CG GLU A 5 -14.767 -10.655 -5.729 1.00 0.00 C ATOM 81 CD GLU A 5 -13.657 -11.531 -5.146 1.00 0.00 C ATOM 82 OE1 GLU A 5 -13.185 -11.168 -4.081 1.00 0.00 O ATOM 83 OE2 GLU A 5 -13.344 -12.513 -5.797 1.00 0.00 O ATOM 0 H GLU A 5 -15.966 -8.170 -4.912 1.00 0.00 H new ATOM 0 HA GLU A 5 -17.226 -10.134 -6.462 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.662 -10.136 -3.829 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -16.248 -11.645 -4.501 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -15.084 -11.045 -6.696 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -14.397 -9.644 -5.898 1.00 0.00 H new ATOM 90 N GLU A 6 -18.850 -9.480 -3.762 1.00 0.00 N ATOM 91 CA GLU A 6 -20.087 -9.817 -3.035 1.00 0.00 C ATOM 92 C GLU A 6 -21.319 -9.437 -3.849 1.00 0.00 C ATOM 93 O GLU A 6 -22.078 -10.292 -4.260 1.00 0.00 O ATOM 94 CB GLU A 6 -20.097 -9.037 -1.714 1.00 0.00 C ATOM 95 CG GLU A 6 -20.958 -9.787 -0.696 1.00 0.00 C ATOM 96 CD GLU A 6 -20.926 -9.044 0.640 1.00 0.00 C ATOM 97 OE1 GLU A 6 -19.846 -8.592 0.982 1.00 0.00 O ATOM 98 OE2 GLU A 6 -21.983 -8.973 1.246 1.00 0.00 O ATOM 0 H GLU A 6 -18.400 -8.608 -3.483 1.00 0.00 H new ATOM 0 HA GLU A 6 -20.114 -10.892 -2.854 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -19.081 -8.924 -1.336 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.491 -8.033 -1.873 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -21.983 -9.865 -1.057 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.587 -10.804 -0.568 1.00 0.00 H new ATOM 105 N CYS A 7 -21.500 -8.162 -4.069 1.00 0.00 N ATOM 106 CA CYS A 7 -22.683 -7.726 -4.857 1.00 0.00 C ATOM 107 C CYS A 7 -22.420 -7.897 -6.341 1.00 0.00 C ATOM 108 O CYS A 7 -23.199 -8.502 -7.052 1.00 0.00 O ATOM 109 CB CYS A 7 -22.940 -6.236 -4.606 1.00 0.00 C ATOM 110 SG CYS A 7 -22.967 -5.660 -2.911 1.00 0.00 S ATOM 0 H CYS A 7 -20.888 -7.415 -3.741 1.00 0.00 H new ATOM 0 HA CYS A 7 -23.538 -8.330 -4.553 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -22.175 -5.671 -5.138 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.898 -5.981 -5.060 1.00 0.00 H new ATOM 0 HG CYS A 7 -22.163 -4.646 -2.784 1.00 0.00 H new ATOM 115 N GLY A 8 -21.315 -7.350 -6.774 1.00 0.00 N ATOM 116 CA GLY A 8 -20.945 -7.446 -8.211 1.00 0.00 C ATOM 117 C GLY A 8 -20.994 -6.055 -8.843 1.00 0.00 C ATOM 118 O GLY A 8 -20.991 -5.918 -10.050 1.00 0.00 O ATOM 0 H GLY A 8 -20.652 -6.840 -6.190 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -19.945 -7.869 -8.313 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -21.629 -8.117 -8.730 1.00 0.00 H new ATOM 122 N ILE A 9 -21.037 -5.047 -8.007 1.00 0.00 N ATOM 123 CA ILE A 9 -21.087 -3.669 -8.539 1.00 0.00 C ATOM 124 C ILE A 9 -19.882 -3.394 -9.426 1.00 0.00 C ATOM 125 O ILE A 9 -18.755 -3.608 -9.028 1.00 0.00 O ATOM 126 CB ILE A 9 -21.093 -2.680 -7.360 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.617 -1.330 -7.830 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.656 -2.487 -6.836 1.00 0.00 C ATOM 129 CD1 ILE A 9 -23.124 -1.262 -7.580 1.00 0.00 C ATOM 0 H ILE A 9 -21.039 -5.126 -6.990 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.991 -3.549 -9.136 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.730 -3.077 -6.569 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -21.111 -0.525 -7.298 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -21.405 -1.193 -8.891 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.664 -1.786 -6.001 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -19.259 -3.445 -6.501 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -19.027 -2.093 -7.635 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -23.505 -0.297 -7.915 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -23.621 -2.060 -8.132 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -23.322 -1.381 -6.515 1.00 0.00 H new ATOM 141 N ARG A 10 -20.145 -2.935 -10.623 1.00 0.00 N ATOM 142 CA ARG A 10 -19.033 -2.638 -11.558 1.00 0.00 C ATOM 143 C ARG A 10 -18.743 -1.143 -11.612 1.00 0.00 C ATOM 144 O ARG A 10 -19.501 -0.384 -12.183 1.00 0.00 O ATOM 145 CB ARG A 10 -19.457 -3.103 -12.957 1.00 0.00 C ATOM 146 CG ARG A 10 -18.311 -2.853 -13.943 1.00 0.00 C ATOM 147 CD ARG A 10 -18.241 -4.013 -14.941 1.00 0.00 C ATOM 148 NE ARG A 10 -17.514 -3.557 -16.159 1.00 0.00 N ATOM 149 CZ ARG A 10 -16.559 -4.297 -16.651 1.00 0.00 C ATOM 150 NH1 ARG A 10 -15.484 -4.494 -15.936 1.00 0.00 N ATOM 151 NH2 ARG A 10 -16.709 -4.815 -17.840 1.00 0.00 N ATOM 0 H ARG A 10 -21.081 -2.755 -10.987 1.00 0.00 H new ATOM 0 HA ARG A 10 -18.134 -3.152 -11.217 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -19.712 -4.163 -12.939 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -20.350 -2.566 -13.276 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -18.469 -1.913 -14.471 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -17.367 -2.762 -13.406 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -17.730 -4.865 -14.493 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -19.245 -4.346 -15.204 1.00 0.00 H new ATOM 0 HE ARG A 10 -17.761 -2.673 -16.605 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -15.403 -4.072 -15.011 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -14.726 -5.070 -16.303 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -17.563 -4.639 -18.369 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -15.972 -5.396 -18.240 1.00 0.00 H new ATOM 178 N LYS A 12 -15.572 0.979 -12.673 1.00 0.00 N ATOM 179 CA LYS A 12 -14.176 1.144 -13.144 1.00 0.00 C ATOM 180 C LYS A 12 -13.452 2.268 -12.401 1.00 0.00 C ATOM 181 O LYS A 12 -12.249 2.402 -12.516 1.00 0.00 O ATOM 182 CB LYS A 12 -14.215 1.490 -14.640 1.00 0.00 C ATOM 183 CG LYS A 12 -14.974 0.393 -15.388 1.00 0.00 C ATOM 184 CD LYS A 12 -15.098 0.784 -16.862 1.00 0.00 C ATOM 185 CE LYS A 12 -16.397 1.566 -17.068 1.00 0.00 C ATOM 186 NZ LYS A 12 -16.475 2.093 -18.459 1.00 0.00 N ATOM 0 HA LYS A 12 -13.636 0.216 -12.958 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -14.702 2.454 -14.790 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -13.202 1.580 -15.032 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -14.449 -0.558 -15.294 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -15.963 0.256 -14.951 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -14.243 1.390 -17.163 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -15.093 -0.108 -17.489 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -17.252 0.920 -16.869 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -16.448 2.391 -16.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -17.363 2.621 -18.581 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -15.669 2.726 -18.636 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -16.448 1.301 -19.132 1.00 0.00 H new ATOM 200 N LYS A 13 -14.190 3.049 -11.650 1.00 0.00 N ATOM 201 CA LYS A 13 -13.547 4.166 -10.898 1.00 0.00 C ATOM 202 C LYS A 13 -13.357 3.799 -9.399 1.00 0.00 C ATOM 203 O LYS A 13 -14.225 3.187 -8.812 1.00 0.00 O ATOM 204 CB LYS A 13 -14.482 5.381 -10.983 1.00 0.00 C ATOM 205 CG LYS A 13 -14.574 5.845 -12.437 1.00 0.00 C ATOM 206 CD LYS A 13 -13.481 6.882 -12.702 1.00 0.00 C ATOM 207 CE LYS A 13 -13.459 7.221 -14.193 1.00 0.00 C ATOM 208 NZ LYS A 13 -14.792 7.718 -14.635 1.00 0.00 N ATOM 0 H LYS A 13 -15.199 2.961 -11.527 1.00 0.00 H new ATOM 0 HA LYS A 13 -12.568 4.372 -11.330 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -15.472 5.120 -10.609 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -14.107 6.188 -10.354 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -14.458 4.996 -13.111 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -15.556 6.275 -12.633 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -13.667 7.782 -12.115 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -12.511 6.493 -12.391 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -12.699 7.978 -14.389 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -13.185 6.337 -14.769 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.701 8.177 -15.564 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.454 6.919 -14.707 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -15.153 8.405 -13.943 1.00 0.00 H new ATOM 222 N PRO A 14 -12.217 4.180 -8.794 1.00 0.00 N ATOM 223 CA PRO A 14 -11.969 3.871 -7.378 1.00 0.00 C ATOM 224 C PRO A 14 -12.973 4.567 -6.465 1.00 0.00 C ATOM 225 O PRO A 14 -13.801 3.925 -5.864 1.00 0.00 O ATOM 226 CB PRO A 14 -10.561 4.429 -7.087 1.00 0.00 C ATOM 227 CG PRO A 14 -10.097 5.201 -8.354 1.00 0.00 C ATOM 228 CD PRO A 14 -11.117 4.911 -9.463 1.00 0.00 C ATOM 0 HA PRO A 14 -12.059 2.800 -7.195 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.581 5.090 -6.221 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.868 3.620 -6.855 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -10.041 6.271 -8.153 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -9.100 4.881 -8.656 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -11.477 5.833 -9.919 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.674 4.313 -10.260 1.00 0.00 H new ATOM 236 N SER A 15 -12.871 5.874 -6.387 1.00 0.00 N ATOM 237 CA SER A 15 -13.807 6.654 -5.518 1.00 0.00 C ATOM 238 C SER A 15 -15.190 6.009 -5.450 1.00 0.00 C ATOM 239 O SER A 15 -15.834 6.024 -4.418 1.00 0.00 O ATOM 240 CB SER A 15 -13.951 8.063 -6.109 1.00 0.00 C ATOM 241 OG SER A 15 -14.520 7.845 -7.392 1.00 0.00 O ATOM 0 H SER A 15 -12.180 6.433 -6.888 1.00 0.00 H new ATOM 0 HA SER A 15 -13.397 6.682 -4.508 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.592 8.691 -5.490 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.986 8.565 -6.181 1.00 0.00 H new ATOM 0 HG SER A 15 -14.649 8.705 -7.843 1.00 0.00 H new ATOM 247 N MET A 16 -15.620 5.447 -6.548 1.00 0.00 N ATOM 248 CA MET A 16 -16.953 4.802 -6.551 1.00 0.00 C ATOM 249 C MET A 16 -16.886 3.469 -5.819 1.00 0.00 C ATOM 250 O MET A 16 -17.548 3.276 -4.820 1.00 0.00 O ATOM 251 CB MET A 16 -17.374 4.564 -8.001 1.00 0.00 C ATOM 252 CG MET A 16 -17.891 5.876 -8.592 1.00 0.00 C ATOM 253 SD MET A 16 -19.358 6.612 -7.828 1.00 0.00 S ATOM 254 CE MET A 16 -20.249 6.975 -9.362 1.00 0.00 C ATOM 0 H MET A 16 -15.109 5.409 -7.430 1.00 0.00 H new ATOM 0 HA MET A 16 -17.675 5.445 -6.048 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.529 4.196 -8.583 1.00 0.00 H new ATOM 0 HB3 MET A 16 -18.149 3.799 -8.047 1.00 0.00 H new ATOM 0 HG2 MET A 16 -17.084 6.607 -8.546 1.00 0.00 H new ATOM 0 HG3 MET A 16 -18.109 5.708 -9.647 1.00 0.00 H new ATOM 0 HE1 MET A 16 -21.204 7.443 -9.126 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.655 7.652 -9.976 1.00 0.00 H new ATOM 0 HE3 MET A 16 -20.425 6.049 -9.909 1.00 0.00 H new ATOM 264 N LEU A 17 -16.085 2.564 -6.329 1.00 0.00 N ATOM 265 CA LEU A 17 -15.976 1.250 -5.660 1.00 0.00 C ATOM 266 C LEU A 17 -15.550 1.492 -4.222 1.00 0.00 C ATOM 267 O LEU A 17 -16.177 1.043 -3.290 1.00 0.00 O ATOM 268 CB LEU A 17 -14.890 0.435 -6.386 1.00 0.00 C ATOM 269 CG LEU A 17 -15.041 -1.084 -6.101 1.00 0.00 C ATOM 270 CD1 LEU A 17 -15.012 -1.344 -4.590 1.00 0.00 C ATOM 271 CD2 LEU A 17 -16.360 -1.624 -6.699 1.00 0.00 C ATOM 0 H LEU A 17 -15.515 2.684 -7.166 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.923 0.711 -5.683 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.954 0.614 -7.459 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.904 0.771 -6.065 1.00 0.00 H new ATOM 0 HG LEU A 17 -14.206 -1.604 -6.571 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -15.119 -2.412 -4.403 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -14.064 -0.996 -4.179 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.833 -0.808 -4.113 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -16.446 -2.690 -6.488 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -17.204 -1.097 -6.254 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -16.362 -1.467 -7.778 1.00 0.00 H new ATOM 283 N LYS A 18 -14.479 2.222 -4.086 1.00 0.00 N ATOM 284 CA LYS A 18 -13.955 2.540 -2.739 1.00 0.00 C ATOM 285 C LYS A 18 -15.101 2.801 -1.761 1.00 0.00 C ATOM 286 O LYS A 18 -15.193 2.182 -0.724 1.00 0.00 O ATOM 287 CB LYS A 18 -13.106 3.819 -2.871 1.00 0.00 C ATOM 288 CG LYS A 18 -12.260 4.023 -1.604 1.00 0.00 C ATOM 289 CD LYS A 18 -13.153 4.429 -0.419 1.00 0.00 C ATOM 290 CE LYS A 18 -12.359 5.345 0.511 1.00 0.00 C ATOM 291 NZ LYS A 18 -10.994 4.795 0.742 1.00 0.00 N ATOM 0 H LYS A 18 -13.943 2.613 -4.860 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.367 1.704 -2.360 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.457 3.746 -3.744 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.754 4.681 -3.028 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.725 3.104 -1.365 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.509 4.793 -1.781 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -14.046 4.940 -0.778 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -13.488 3.543 0.121 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -12.287 6.342 0.076 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -12.881 5.449 1.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -10.654 5.091 1.679 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -11.026 3.756 0.698 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -10.347 5.153 0.010 1.00 0.00 H new ATOM 305 N LYS A 19 -15.958 3.714 -2.108 1.00 0.00 N ATOM 306 CA LYS A 19 -17.088 4.014 -1.209 1.00 0.00 C ATOM 307 C LYS A 19 -18.034 2.819 -1.109 1.00 0.00 C ATOM 308 O LYS A 19 -18.534 2.503 -0.043 1.00 0.00 O ATOM 309 CB LYS A 19 -17.863 5.208 -1.785 1.00 0.00 C ATOM 310 CG LYS A 19 -18.983 5.592 -0.816 1.00 0.00 C ATOM 311 CD LYS A 19 -19.456 7.012 -1.130 1.00 0.00 C ATOM 312 CE LYS A 19 -18.648 8.007 -0.293 1.00 0.00 C ATOM 313 NZ LYS A 19 -18.897 7.788 1.160 1.00 0.00 N ATOM 0 H LYS A 19 -15.922 4.259 -2.969 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.701 4.239 -0.215 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.192 6.053 -1.938 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.280 4.951 -2.759 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -19.813 4.891 -0.905 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -18.626 5.534 0.212 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -19.329 7.224 -2.192 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -20.519 7.111 -0.910 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -17.585 7.893 -0.507 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -18.921 9.027 -0.565 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -18.881 8.702 1.657 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -19.827 7.340 1.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.157 7.169 1.550 1.00 0.00 H new ATOM 327 N HIS A 20 -18.246 2.161 -2.218 1.00 0.00 N ATOM 328 CA HIS A 20 -19.154 0.991 -2.202 1.00 0.00 C ATOM 329 C HIS A 20 -18.674 -0.065 -1.218 1.00 0.00 C ATOM 330 O HIS A 20 -19.444 -0.565 -0.422 1.00 0.00 O ATOM 331 CB HIS A 20 -19.183 0.359 -3.600 1.00 0.00 C ATOM 332 CG HIS A 20 -20.008 -0.913 -3.545 1.00 0.00 C ATOM 333 ND1 HIS A 20 -21.164 -1.076 -4.057 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.706 -2.108 -2.931 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.605 -2.252 -3.817 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.733 -2.935 -3.113 1.00 0.00 N ATOM 0 H HIS A 20 -17.832 2.384 -3.123 1.00 0.00 H new ATOM 0 HA HIS A 20 -20.144 1.335 -1.903 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.612 1.056 -4.320 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -18.170 0.137 -3.935 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.669 -0.365 -4.586 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.796 -2.334 -2.396 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.561 -2.630 -4.147 1.00 0.00 H new ATOM 344 N ILE A 21 -17.408 -0.393 -1.283 1.00 0.00 N ATOM 345 CA ILE A 21 -16.893 -1.422 -0.346 1.00 0.00 C ATOM 346 C ILE A 21 -17.096 -0.976 1.100 1.00 0.00 C ATOM 347 O ILE A 21 -17.314 -1.789 1.977 1.00 0.00 O ATOM 348 CB ILE A 21 -15.386 -1.671 -0.621 1.00 0.00 C ATOM 349 CG1 ILE A 21 -15.040 -3.128 -0.309 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.523 -0.794 0.307 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.731 -4.062 -1.311 1.00 0.00 C ATOM 0 H ILE A 21 -16.726 0.000 -1.931 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.445 -2.349 -0.502 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.189 -1.434 -1.667 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.960 -3.271 -0.353 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.353 -3.375 0.705 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.468 -0.978 0.104 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.749 0.257 0.128 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.741 -1.040 1.346 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -15.477 -5.096 -1.079 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.811 -3.930 -1.246 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -15.396 -3.824 -2.321 1.00 0.00 H new ATOM 363 N ARG A 22 -17.038 0.313 1.323 1.00 0.00 N ATOM 364 CA ARG A 22 -17.225 0.817 2.707 1.00 0.00 C ATOM 365 C ARG A 22 -18.683 0.717 3.123 1.00 0.00 C ATOM 366 O ARG A 22 -18.989 0.736 4.290 1.00 0.00 O ATOM 367 CB ARG A 22 -16.797 2.293 2.754 1.00 0.00 C ATOM 368 CG ARG A 22 -15.272 2.387 2.639 1.00 0.00 C ATOM 369 CD ARG A 22 -14.823 3.786 3.066 1.00 0.00 C ATOM 370 NE ARG A 22 -15.208 4.002 4.488 1.00 0.00 N ATOM 371 CZ ARG A 22 -15.908 5.055 4.809 1.00 0.00 C ATOM 372 NH1 ARG A 22 -15.300 6.204 4.928 1.00 0.00 N ATOM 373 NH2 ARG A 22 -17.192 4.924 4.999 1.00 0.00 N ATOM 0 H ARG A 22 -16.871 1.026 0.613 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.623 0.215 3.388 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.268 2.845 1.941 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.131 2.750 3.686 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.800 1.632 3.268 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.959 2.188 1.614 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.744 3.888 2.948 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.286 4.541 2.431 1.00 0.00 H new ATOM 0 HE ARG A 22 -14.927 3.333 5.205 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -14.294 6.267 4.771 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -15.831 7.038 5.178 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -17.632 4.010 4.896 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -17.756 5.736 5.251 1.00 0.00 H new ATOM 387 N THR A 23 -19.561 0.616 2.167 1.00 0.00 N ATOM 388 CA THR A 23 -20.998 0.515 2.527 1.00 0.00 C ATOM 389 C THR A 23 -21.300 -0.814 3.220 1.00 0.00 C ATOM 390 O THR A 23 -22.296 -0.943 3.904 1.00 0.00 O ATOM 391 CB THR A 23 -21.837 0.612 1.247 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.473 1.844 0.654 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.335 0.768 1.578 1.00 0.00 C ATOM 0 H THR A 23 -19.351 0.599 1.169 1.00 0.00 H new ATOM 0 HA THR A 23 -21.243 1.326 3.213 1.00 0.00 H new ATOM 0 HB THR A 23 -21.674 -0.274 0.633 1.00 0.00 H new ATOM 0 HG1 THR A 23 -21.977 1.968 -0.177 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.907 0.835 0.653 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.673 -0.095 2.152 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.486 1.675 2.164 1.00 0.00 H new ATOM 401 N HIS A 24 -20.438 -1.783 3.034 1.00 0.00 N ATOM 402 CA HIS A 24 -20.680 -3.100 3.685 1.00 0.00 C ATOM 403 C HIS A 24 -20.286 -3.042 5.154 1.00 0.00 C ATOM 404 O HIS A 24 -20.154 -4.060 5.805 1.00 0.00 O ATOM 405 CB HIS A 24 -19.814 -4.168 2.995 1.00 0.00 C ATOM 406 CG HIS A 24 -20.453 -4.571 1.666 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.508 -5.287 1.534 1.00 0.00 N ATOM 408 CD2 HIS A 24 -20.051 -4.280 0.373 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.787 -5.459 0.296 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.913 -4.855 -0.460 1.00 0.00 N ATOM 0 H HIS A 24 -19.592 -1.719 2.469 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.739 -3.346 3.600 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.810 -3.780 2.824 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.713 -5.041 3.640 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -22.051 -5.668 2.309 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -19.191 -3.691 0.092 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.630 -6.026 -0.071 1.00 0.00 H new ATOM 418 N THR A 25 -20.108 -1.848 5.648 1.00 0.00 N ATOM 419 CA THR A 25 -19.723 -1.690 7.063 1.00 0.00 C ATOM 420 C THR A 25 -20.944 -1.383 7.912 1.00 0.00 C ATOM 421 O THR A 25 -21.771 -2.238 8.159 1.00 0.00 O ATOM 422 CB THR A 25 -18.759 -0.504 7.142 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.441 0.567 6.542 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.533 -0.734 6.248 1.00 0.00 C ATOM 0 H THR A 25 -20.215 -0.978 5.126 1.00 0.00 H new ATOM 0 HA THR A 25 -19.264 -2.608 7.431 1.00 0.00 H new ATOM 0 HB THR A 25 -18.451 -0.346 8.175 1.00 0.00 H new ATOM 0 HG1 THR A 25 -19.171 0.642 5.603 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.863 0.123 6.322 1.00 0.00 H new ATOM 0 HG22 THR A 25 -17.009 -1.633 6.573 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.855 -0.855 5.214 1.00 0.00 H new ATOM 432 N ASP A 26 -21.031 -0.163 8.338 1.00 0.00 N ATOM 433 CA ASP A 26 -22.178 0.248 9.170 1.00 0.00 C ATOM 434 C ASP A 26 -22.408 1.732 8.993 1.00 0.00 C ATOM 435 O ASP A 26 -22.868 2.415 9.886 1.00 0.00 O ATOM 436 CB ASP A 26 -21.853 -0.045 10.642 1.00 0.00 C ATOM 437 CG ASP A 26 -21.977 -1.549 10.898 1.00 0.00 C ATOM 438 OD1 ASP A 26 -22.981 -2.090 10.467 1.00 0.00 O ATOM 439 OD2 ASP A 26 -21.058 -2.070 11.509 1.00 0.00 O ATOM 0 H ASP A 26 -20.351 0.572 8.143 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.073 -0.299 8.873 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.844 0.294 10.878 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.534 0.504 11.293 1.00 0.00 H new ATOM 444 N VAL A 27 -22.077 2.193 7.824 1.00 0.00 N ATOM 445 CA VAL A 27 -22.248 3.631 7.515 1.00 0.00 C ATOM 446 C VAL A 27 -23.536 3.882 6.724 1.00 0.00 C ATOM 447 O VAL A 27 -23.538 4.586 5.737 1.00 0.00 O ATOM 448 CB VAL A 27 -21.031 4.067 6.683 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.929 3.195 5.424 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.179 5.540 6.286 1.00 0.00 C ATOM 0 H VAL A 27 -21.693 1.630 7.065 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.321 4.202 8.441 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.125 3.946 7.276 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.066 3.505 4.835 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.814 2.150 5.713 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.835 3.309 4.828 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.315 5.846 5.696 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.086 5.668 5.695 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.242 6.154 7.184 1.00 0.00 H new ATOM 460 N ARG A 28 -24.604 3.293 7.189 1.00 0.00 N ATOM 461 CA ARG A 28 -25.921 3.460 6.510 1.00 0.00 C ATOM 462 C ARG A 28 -26.929 4.165 7.454 1.00 0.00 C ATOM 463 O ARG A 28 -27.688 3.509 8.137 1.00 0.00 O ATOM 464 CB ARG A 28 -26.459 2.054 6.205 1.00 0.00 C ATOM 465 CG ARG A 28 -25.688 1.453 5.028 1.00 0.00 C ATOM 466 CD ARG A 28 -26.086 -0.014 4.867 1.00 0.00 C ATOM 467 NE ARG A 28 -24.997 -0.873 5.411 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.089 -2.169 5.302 1.00 0.00 C ATOM 469 NH1 ARG A 28 -25.843 -2.670 4.363 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.425 -2.921 6.136 1.00 0.00 N ATOM 0 H ARG A 28 -24.621 2.698 8.017 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.799 4.058 5.607 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.357 1.416 7.083 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.522 2.104 5.969 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -25.907 2.005 4.114 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.615 1.535 5.200 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -27.020 -0.211 5.394 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -26.258 -0.245 3.816 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.187 -0.451 5.865 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -26.348 -2.050 3.730 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.927 -3.681 4.262 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -23.846 -2.493 6.858 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -24.485 -3.937 6.066 1.00 0.00 H new ATOM 484 N PRO A 29 -26.919 5.500 7.478 1.00 0.00 N ATOM 485 CA PRO A 29 -27.837 6.257 8.345 1.00 0.00 C ATOM 486 C PRO A 29 -29.309 6.072 7.960 1.00 0.00 C ATOM 487 O PRO A 29 -30.187 6.318 8.761 1.00 0.00 O ATOM 488 CB PRO A 29 -27.437 7.733 8.152 1.00 0.00 C ATOM 489 CG PRO A 29 -26.248 7.769 7.151 1.00 0.00 C ATOM 490 CD PRO A 29 -25.998 6.329 6.682 1.00 0.00 C ATOM 0 HA PRO A 29 -27.754 5.912 9.376 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.278 8.311 7.769 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.150 8.180 9.104 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.480 8.414 6.303 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.357 8.177 7.628 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.194 6.222 5.615 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.961 6.035 6.847 1.00 0.00 H new ATOM 498 N TYR A 30 -29.561 5.654 6.752 1.00 0.00 N ATOM 499 CA TYR A 30 -30.980 5.463 6.340 1.00 0.00 C ATOM 500 C TYR A 30 -31.512 4.122 6.849 1.00 0.00 C ATOM 501 O TYR A 30 -31.372 3.115 6.194 1.00 0.00 O ATOM 502 CB TYR A 30 -31.053 5.474 4.801 1.00 0.00 C ATOM 503 CG TYR A 30 -30.738 6.880 4.280 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.633 7.913 4.469 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.560 7.130 3.602 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.357 9.176 3.987 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.285 8.395 3.121 1.00 0.00 C ATOM 508 CZ TYR A 30 -30.181 9.427 3.311 1.00 0.00 C ATOM 509 OH TYR A 30 -29.906 10.690 2.828 1.00 0.00 O ATOM 0 H TYR A 30 -28.860 5.439 6.042 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.584 6.266 6.762 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.345 4.756 4.388 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.046 5.168 4.472 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.557 7.732 4.998 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.850 6.331 3.447 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -32.068 9.975 4.140 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.361 8.578 2.592 1.00 0.00 H new ATOM 0 HH TYR A 30 -29.035 10.686 2.380 1.00 0.00 H new ATOM 519 N HIS A 31 -32.118 4.142 8.015 1.00 0.00 N ATOM 520 CA HIS A 31 -32.668 2.873 8.587 1.00 0.00 C ATOM 521 C HIS A 31 -34.187 2.804 8.430 1.00 0.00 C ATOM 522 O HIS A 31 -34.872 3.792 8.602 1.00 0.00 O ATOM 523 CB HIS A 31 -32.351 2.839 10.093 1.00 0.00 C ATOM 524 CG HIS A 31 -30.850 3.037 10.316 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.991 2.127 10.262 1.00 0.00 N ATOM 526 CD2 HIS A 31 -30.145 4.186 10.623 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.826 2.576 10.499 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.828 3.884 10.740 1.00 0.00 N ATOM 0 H HIS A 31 -32.254 4.974 8.589 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.217 2.034 8.057 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.910 3.620 10.608 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.668 1.887 10.518 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.575 5.169 10.750 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.936 1.965 10.504 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -28.044 4.499 10.956 1.00 0.00 H new ATOM 536 N CYS A 32 -34.691 1.635 8.105 1.00 0.00 N ATOM 537 CA CYS A 32 -36.160 1.505 7.941 1.00 0.00 C ATOM 538 C CYS A 32 -36.857 1.749 9.274 1.00 0.00 C ATOM 539 O CYS A 32 -36.282 1.530 10.323 1.00 0.00 O ATOM 540 CB CYS A 32 -36.490 0.073 7.477 1.00 0.00 C ATOM 541 SG CYS A 32 -38.196 -0.499 7.748 1.00 0.00 S ATOM 0 H CYS A 32 -34.152 0.783 7.950 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.501 2.236 7.208 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.272 0.002 6.411 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.815 -0.614 7.987 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.580 -1.214 6.733 1.00 0.00 H new ATOM 546 N THR A 33 -38.080 2.196 9.218 1.00 0.00 N ATOM 547 CA THR A 33 -38.810 2.452 10.484 1.00 0.00 C ATOM 548 C THR A 33 -39.410 1.160 11.033 1.00 0.00 C ATOM 549 O THR A 33 -40.267 1.186 11.894 1.00 0.00 O ATOM 550 CB THR A 33 -39.939 3.448 10.204 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.362 4.448 9.388 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.344 4.185 11.488 1.00 0.00 C ATOM 0 H THR A 33 -38.598 2.392 8.361 1.00 0.00 H new ATOM 0 HA THR A 33 -38.115 2.853 11.221 1.00 0.00 H new ATOM 0 HB THR A 33 -40.795 2.927 9.775 1.00 0.00 H new ATOM 0 HG1 THR A 33 -40.039 5.122 9.169 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.147 4.888 11.266 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.687 3.463 12.229 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.485 4.728 11.882 1.00 0.00 H new ATOM 560 N TYR A 34 -38.945 0.051 10.519 1.00 0.00 N ATOM 561 CA TYR A 34 -39.469 -1.257 10.993 1.00 0.00 C ATOM 562 C TYR A 34 -38.349 -2.291 11.050 1.00 0.00 C ATOM 563 O TYR A 34 -38.040 -2.824 12.097 1.00 0.00 O ATOM 564 CB TYR A 34 -40.538 -1.749 10.003 1.00 0.00 C ATOM 565 CG TYR A 34 -41.653 -0.706 9.877 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.528 0.350 8.997 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.808 -0.820 10.621 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.544 1.275 8.863 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.825 0.106 10.486 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.699 1.160 9.607 1.00 0.00 C ATOM 571 OH TYR A 34 -44.716 2.082 9.471 1.00 0.00 O ATOM 0 H TYR A 34 -38.228 -0.002 9.795 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.891 -1.130 11.990 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.086 -1.931 9.028 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -40.953 -2.698 10.344 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.628 0.453 8.409 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -42.919 -1.640 11.315 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.433 2.096 8.170 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.725 0.003 11.074 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.454 1.846 10.071 1.00 0.00 H new ATOM 581 N CYS A 35 -37.763 -2.554 9.915 1.00 0.00 N ATOM 582 CA CYS A 35 -36.660 -3.545 9.863 1.00 0.00 C ATOM 583 C CYS A 35 -35.373 -2.975 10.433 1.00 0.00 C ATOM 584 O CYS A 35 -35.274 -1.793 10.698 1.00 0.00 O ATOM 585 CB CYS A 35 -36.395 -3.899 8.392 1.00 0.00 C ATOM 586 SG CYS A 35 -37.807 -4.296 7.359 1.00 0.00 S ATOM 0 H CYS A 35 -38.003 -2.123 9.022 1.00 0.00 H new ATOM 0 HA CYS A 35 -36.956 -4.415 10.449 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.871 -3.060 7.935 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.714 -4.750 8.370 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.650 -3.307 7.377 1.00 0.00 H new ATOM 591 N ASN A 36 -34.407 -3.835 10.609 1.00 0.00 N ATOM 592 CA ASN A 36 -33.110 -3.381 11.155 1.00 0.00 C ATOM 593 C ASN A 36 -32.131 -3.162 10.012 1.00 0.00 C ATOM 594 O ASN A 36 -30.947 -2.988 10.220 1.00 0.00 O ATOM 595 CB ASN A 36 -32.560 -4.475 12.084 1.00 0.00 C ATOM 596 CG ASN A 36 -31.470 -3.878 12.980 1.00 0.00 C ATOM 597 OD1 ASN A 36 -31.351 -4.310 14.205 1.00 0.00 O flip ATOM 598 ND2 ASN A 36 -30.720 -3.014 12.572 1.00 0.00 N flip ATOM 0 H ASN A 36 -34.466 -4.831 10.396 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.243 -2.449 11.705 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.363 -4.887 12.695 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.153 -5.297 11.495 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.808 -2.672 11.615 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -30.002 -2.630 13.186 1.00 0.00 H new ATOM 605 N PHE A 37 -32.655 -3.178 8.813 1.00 0.00 N ATOM 606 CA PHE A 37 -31.790 -2.976 7.631 1.00 0.00 C ATOM 607 C PHE A 37 -31.605 -1.495 7.361 1.00 0.00 C ATOM 608 O PHE A 37 -32.403 -0.683 7.788 1.00 0.00 O ATOM 609 CB PHE A 37 -32.475 -3.615 6.417 1.00 0.00 C ATOM 610 CG PHE A 37 -31.410 -4.046 5.412 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.694 -5.213 5.605 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.152 -3.276 4.295 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.736 -5.603 4.692 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.194 -3.667 3.383 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.486 -4.829 3.582 1.00 0.00 C ATOM 0 H PHE A 37 -33.644 -3.323 8.610 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.816 -3.429 7.813 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.067 -4.475 6.729 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.162 -2.905 5.956 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.886 -5.823 6.476 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -31.704 -2.362 4.135 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.182 -6.517 4.849 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.000 -3.060 2.511 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.735 -5.134 2.868 1.00 0.00 H new ATOM 625 N SER A 38 -30.559 -1.163 6.661 1.00 0.00 N ATOM 626 CA SER A 38 -30.322 0.261 6.365 1.00 0.00 C ATOM 627 C SER A 38 -29.641 0.424 5.015 1.00 0.00 C ATOM 628 O SER A 38 -29.143 -0.531 4.452 1.00 0.00 O ATOM 629 CB SER A 38 -29.416 0.825 7.457 1.00 0.00 C ATOM 630 OG SER A 38 -29.460 2.228 7.256 1.00 0.00 O ATOM 0 H SER A 38 -29.868 -1.814 6.287 1.00 0.00 H new ATOM 0 HA SER A 38 -31.274 0.791 6.334 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.773 0.554 8.450 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.399 0.442 7.368 1.00 0.00 H new ATOM 0 HG SER A 38 -28.777 2.659 7.810 1.00 0.00 H new ATOM 636 N PHE A 39 -29.637 1.635 4.525 1.00 0.00 N ATOM 637 CA PHE A 39 -29.001 1.898 3.214 1.00 0.00 C ATOM 638 C PHE A 39 -28.093 3.125 3.284 1.00 0.00 C ATOM 639 O PHE A 39 -28.189 3.923 4.192 1.00 0.00 O ATOM 640 CB PHE A 39 -30.126 2.156 2.217 1.00 0.00 C ATOM 641 CG PHE A 39 -31.252 1.149 2.478 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.142 1.356 3.512 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.391 0.021 1.688 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.158 0.456 3.755 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.409 -0.881 1.933 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.291 -0.661 2.967 1.00 0.00 C ATOM 0 H PHE A 39 -30.048 2.450 4.980 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.388 1.047 2.917 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.498 3.175 2.322 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.757 2.055 1.196 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.042 2.231 4.137 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.701 -0.155 0.876 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.850 0.630 4.566 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.513 -1.759 1.313 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.087 -1.366 3.158 1.00 0.00 H new ATOM 656 N LYS A 40 -27.217 3.241 2.326 1.00 0.00 N ATOM 657 CA LYS A 40 -26.293 4.399 2.310 1.00 0.00 C ATOM 658 C LYS A 40 -26.912 5.573 1.555 1.00 0.00 C ATOM 659 O LYS A 40 -26.443 6.689 1.651 1.00 0.00 O ATOM 660 CB LYS A 40 -25.003 3.940 1.595 1.00 0.00 C ATOM 661 CG LYS A 40 -24.055 5.127 1.344 1.00 0.00 C ATOM 662 CD LYS A 40 -23.735 5.816 2.671 1.00 0.00 C ATOM 663 CE LYS A 40 -22.329 6.415 2.599 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.304 5.335 2.540 1.00 0.00 N ATOM 0 H LYS A 40 -27.104 2.582 1.555 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.085 4.732 3.327 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.496 3.188 2.200 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.258 3.467 0.646 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.136 4.778 0.873 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.517 5.836 0.657 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.467 6.598 2.875 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.797 5.100 3.491 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.244 7.054 1.720 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.151 7.046 3.470 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -20.436 5.654 3.016 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.668 4.485 3.016 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -21.092 5.111 1.547 1.00 0.00 H new ATOM 678 N THR A 41 -27.969 5.299 0.828 1.00 0.00 N ATOM 679 CA THR A 41 -28.634 6.385 0.058 1.00 0.00 C ATOM 680 C THR A 41 -30.129 6.431 0.328 1.00 0.00 C ATOM 681 O THR A 41 -30.727 5.451 0.725 1.00 0.00 O ATOM 682 CB THR A 41 -28.420 6.110 -1.429 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.351 5.097 -1.759 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.045 5.466 -1.670 1.00 0.00 C ATOM 0 H THR A 41 -28.394 4.376 0.738 1.00 0.00 H new ATOM 0 HA THR A 41 -28.203 7.340 0.360 1.00 0.00 H new ATOM 0 HB THR A 41 -28.513 7.037 -1.995 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.267 4.872 -2.709 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.913 5.278 -2.736 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.262 6.139 -1.320 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.984 4.524 -1.125 1.00 0.00 H new ATOM 692 N LYS A 42 -30.702 7.581 0.104 1.00 0.00 N ATOM 693 CA LYS A 42 -32.149 7.733 0.333 1.00 0.00 C ATOM 694 C LYS A 42 -32.940 7.045 -0.770 1.00 0.00 C ATOM 695 O LYS A 42 -34.103 6.736 -0.605 1.00 0.00 O ATOM 696 CB LYS A 42 -32.483 9.231 0.322 1.00 0.00 C ATOM 697 CG LYS A 42 -34.002 9.410 0.338 1.00 0.00 C ATOM 698 CD LYS A 42 -34.332 10.849 0.739 1.00 0.00 C ATOM 699 CE LYS A 42 -35.774 11.164 0.335 1.00 0.00 C ATOM 700 NZ LYS A 42 -36.142 12.546 0.752 1.00 0.00 N ATOM 0 H LYS A 42 -30.222 8.418 -0.228 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.413 7.280 1.289 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -32.038 9.721 1.188 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.059 9.703 -0.564 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.417 9.189 -0.645 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.456 8.710 1.040 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.206 10.978 1.814 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -33.645 11.542 0.252 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -35.886 11.061 -0.744 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -36.452 10.446 0.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -37.123 12.744 0.470 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -36.054 12.632 1.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -35.506 13.228 0.292 1.00 0.00 H new ATOM 714 N GLY A 43 -32.292 6.816 -1.880 1.00 0.00 N ATOM 715 CA GLY A 43 -32.995 6.146 -3.009 1.00 0.00 C ATOM 716 C GLY A 43 -33.507 4.775 -2.569 1.00 0.00 C ATOM 717 O GLY A 43 -34.695 4.523 -2.567 1.00 0.00 O ATOM 0 H GLY A 43 -31.317 7.061 -2.052 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.828 6.763 -3.346 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.317 6.035 -3.855 1.00 0.00 H new ATOM 721 N ASN A 44 -32.596 3.915 -2.203 1.00 0.00 N ATOM 722 CA ASN A 44 -33.005 2.564 -1.763 1.00 0.00 C ATOM 723 C ASN A 44 -34.082 2.649 -0.686 1.00 0.00 C ATOM 724 O ASN A 44 -34.961 1.813 -0.618 1.00 0.00 O ATOM 725 CB ASN A 44 -31.775 1.857 -1.180 1.00 0.00 C ATOM 726 CG ASN A 44 -30.869 1.391 -2.321 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.319 0.815 -3.291 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.586 1.619 -2.244 1.00 0.00 N ATOM 0 H ASN A 44 -31.592 4.094 -2.192 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.407 2.015 -2.614 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.231 2.534 -0.522 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -32.084 1.005 -0.575 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -28.968 1.314 -2.996 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.202 2.102 -1.432 1.00 0.00 H new ATOM 735 N LEU A 45 -33.993 3.655 0.139 1.00 0.00 N ATOM 736 CA LEU A 45 -35.004 3.805 1.210 1.00 0.00 C ATOM 737 C LEU A 45 -36.391 3.908 0.591 1.00 0.00 C ATOM 738 O LEU A 45 -37.263 3.110 0.869 1.00 0.00 O ATOM 739 CB LEU A 45 -34.686 5.105 1.977 1.00 0.00 C ATOM 740 CG LEU A 45 -35.350 5.105 3.376 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.878 4.952 3.242 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.767 3.964 4.234 1.00 0.00 C ATOM 0 H LEU A 45 -33.268 4.372 0.115 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.981 2.947 1.881 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.607 5.213 2.084 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -35.037 5.964 1.405 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.141 6.055 3.867 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.332 4.954 4.233 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.277 5.782 2.659 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.107 4.012 2.739 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.239 3.970 5.217 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -34.957 3.008 3.746 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.692 4.106 4.347 1.00 0.00 H new ATOM 754 N THR A 46 -36.566 4.887 -0.249 1.00 0.00 N ATOM 755 CA THR A 46 -37.884 5.060 -0.896 1.00 0.00 C ATOM 756 C THR A 46 -38.326 3.765 -1.561 1.00 0.00 C ATOM 757 O THR A 46 -39.498 3.457 -1.608 1.00 0.00 O ATOM 758 CB THR A 46 -37.751 6.142 -1.970 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.435 7.329 -1.268 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.109 6.429 -2.626 1.00 0.00 C ATOM 0 H THR A 46 -35.855 5.569 -0.512 1.00 0.00 H new ATOM 0 HA THR A 46 -38.622 5.340 -0.144 1.00 0.00 H new ATOM 0 HB THR A 46 -37.023 5.832 -2.720 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.334 8.068 -1.904 1.00 0.00 H new ATOM 0 HG21 THR A 46 -38.990 7.201 -3.386 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.489 5.519 -3.090 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.814 6.771 -1.868 1.00 0.00 H new ATOM 768 N LYS A 47 -37.375 3.024 -2.061 1.00 0.00 N ATOM 769 CA LYS A 47 -37.723 1.745 -2.728 1.00 0.00 C ATOM 770 C LYS A 47 -38.169 0.693 -1.714 1.00 0.00 C ATOM 771 O LYS A 47 -39.102 -0.047 -1.957 1.00 0.00 O ATOM 772 CB LYS A 47 -36.478 1.227 -3.461 1.00 0.00 C ATOM 773 CG LYS A 47 -36.768 -0.169 -4.016 1.00 0.00 C ATOM 774 CD LYS A 47 -35.783 -0.474 -5.146 1.00 0.00 C ATOM 775 CE LYS A 47 -35.813 -1.974 -5.445 1.00 0.00 C ATOM 776 NZ LYS A 47 -34.894 -2.300 -6.571 1.00 0.00 N ATOM 0 H LYS A 47 -36.381 3.249 -2.035 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.545 1.924 -3.421 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -36.209 1.905 -4.271 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -35.628 1.192 -2.780 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -36.676 -0.914 -3.226 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.792 -0.221 -4.386 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -36.048 0.093 -6.039 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -34.777 -0.168 -4.861 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -35.522 -2.534 -4.556 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -36.828 -2.281 -5.696 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -34.927 -3.322 -6.761 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -35.190 -1.780 -7.422 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -33.923 -2.026 -6.317 1.00 0.00 H new ATOM 790 N HIS A 48 -37.499 0.644 -0.593 1.00 0.00 N ATOM 791 CA HIS A 48 -37.884 -0.359 0.435 1.00 0.00 C ATOM 792 C HIS A 48 -39.181 0.040 1.131 1.00 0.00 C ATOM 793 O HIS A 48 -39.803 -0.770 1.791 1.00 0.00 O ATOM 794 CB HIS A 48 -36.765 -0.444 1.485 1.00 0.00 C ATOM 795 CG HIS A 48 -37.227 -1.344 2.632 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.330 -2.616 2.568 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.628 -1.010 3.922 1.00 0.00 C ATOM 798 CE1 HIS A 48 -37.751 -3.099 3.674 1.00 0.00 C ATOM 799 NE2 HIS A 48 -37.953 -2.145 4.552 1.00 0.00 N ATOM 0 H HIS A 48 -36.713 1.247 -0.349 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.033 -1.321 -0.055 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.856 -0.844 1.035 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.524 0.551 1.860 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.106 -3.173 1.743 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.669 -0.015 4.339 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -37.918 -4.150 3.861 1.00 0.00 H new ATOM 807 N MET A 49 -39.568 1.278 0.969 1.00 0.00 N ATOM 808 CA MET A 49 -40.824 1.746 1.617 1.00 0.00 C ATOM 809 C MET A 49 -41.985 1.739 0.627 1.00 0.00 C ATOM 810 O MET A 49 -43.096 1.393 0.974 1.00 0.00 O ATOM 811 CB MET A 49 -40.604 3.183 2.112 1.00 0.00 C ATOM 812 CG MET A 49 -39.812 3.144 3.422 1.00 0.00 C ATOM 813 SD MET A 49 -40.697 2.622 4.913 1.00 0.00 S ATOM 814 CE MET A 49 -39.258 2.489 6.005 1.00 0.00 C ATOM 0 H MET A 49 -39.071 1.979 0.420 1.00 0.00 H new ATOM 0 HA MET A 49 -41.069 1.078 2.442 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.063 3.761 1.362 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.562 3.679 2.266 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.963 2.475 3.283 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.408 4.140 3.601 1.00 0.00 H new ATOM 0 HE1 MET A 49 -39.535 1.944 6.907 1.00 0.00 H new ATOM 0 HE2 MET A 49 -38.459 1.956 5.490 1.00 0.00 H new ATOM 0 HE3 MET A 49 -38.913 3.487 6.275 1.00 0.00 H new ATOM 824 N LYS A 50 -41.707 2.124 -0.590 1.00 0.00 N ATOM 825 CA LYS A 50 -42.787 2.144 -1.610 1.00 0.00 C ATOM 826 C LYS A 50 -43.460 0.781 -1.721 1.00 0.00 C ATOM 827 O LYS A 50 -44.668 0.677 -1.662 1.00 0.00 O ATOM 828 CB LYS A 50 -42.167 2.497 -2.969 1.00 0.00 C ATOM 829 CG LYS A 50 -43.282 2.887 -3.940 1.00 0.00 C ATOM 830 CD LYS A 50 -42.765 2.762 -5.374 1.00 0.00 C ATOM 831 CE LYS A 50 -43.204 1.414 -5.949 1.00 0.00 C ATOM 832 NZ LYS A 50 -42.816 0.305 -5.033 1.00 0.00 N ATOM 0 H LYS A 50 -40.788 2.422 -0.917 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.535 2.880 -1.315 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.460 3.319 -2.858 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.608 1.647 -3.360 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -44.149 2.242 -3.795 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.609 3.909 -3.746 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -43.153 3.576 -5.986 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.678 2.842 -5.390 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -44.284 1.410 -6.098 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -42.747 1.263 -6.927 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -42.885 -0.602 -5.537 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -41.838 0.448 -4.710 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -43.454 0.294 -4.212 1.00 0.00 H new ATOM 846 N SER A 51 -42.662 -0.242 -1.882 1.00 0.00 N ATOM 847 CA SER A 51 -43.239 -1.604 -1.998 1.00 0.00 C ATOM 848 C SER A 51 -44.331 -1.819 -0.956 1.00 0.00 C ATOM 849 O SER A 51 -44.442 -1.067 -0.008 1.00 0.00 O ATOM 850 CB SER A 51 -42.119 -2.628 -1.758 1.00 0.00 C ATOM 851 OG SER A 51 -42.615 -3.828 -2.331 1.00 0.00 O ATOM 0 H SER A 51 -41.645 -0.190 -1.937 1.00 0.00 H new ATOM 0 HA SER A 51 -43.673 -1.723 -2.991 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.187 -2.317 -2.230 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.912 -2.750 -0.695 1.00 0.00 H new ATOM 0 HG SER A 51 -41.952 -4.541 -2.221 1.00 0.00 H new ATOM 857 N LYS A 52 -45.117 -2.842 -1.147 1.00 0.00 N ATOM 858 CA LYS A 52 -46.204 -3.115 -0.174 1.00 0.00 C ATOM 859 C LYS A 52 -45.640 -3.678 1.128 1.00 0.00 C ATOM 860 O LYS A 52 -46.340 -4.322 1.882 1.00 0.00 O ATOM 861 CB LYS A 52 -47.157 -4.150 -0.789 1.00 0.00 C ATOM 862 CG LYS A 52 -46.340 -5.222 -1.511 1.00 0.00 C ATOM 863 CD LYS A 52 -47.181 -6.494 -1.635 1.00 0.00 C ATOM 864 CE LYS A 52 -46.422 -7.518 -2.482 1.00 0.00 C ATOM 865 NZ LYS A 52 -45.271 -8.074 -1.717 1.00 0.00 N ATOM 0 H LYS A 52 -45.053 -3.494 -1.929 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.726 -2.184 0.046 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.769 -4.606 -0.011 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -47.839 -3.664 -1.487 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -46.045 -4.868 -2.499 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -45.423 -5.430 -0.960 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -47.389 -6.904 -0.647 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -48.143 -6.265 -2.094 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -47.094 -8.324 -2.778 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -46.065 -7.048 -3.398 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -44.838 -8.850 -2.257 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -44.566 -7.326 -1.559 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -45.605 -8.434 -0.800 1.00 0.00 H new ATOM 879 N ALA A 53 -44.382 -3.423 1.368 1.00 0.00 N ATOM 880 CA ALA A 53 -43.759 -3.934 2.612 1.00 0.00 C ATOM 881 C ALA A 53 -44.558 -3.502 3.836 1.00 0.00 C ATOM 882 O ALA A 53 -45.600 -4.054 4.124 1.00 0.00 O ATOM 883 CB ALA A 53 -42.341 -3.355 2.718 1.00 0.00 C ATOM 0 H ALA A 53 -43.766 -2.886 0.758 1.00 0.00 H new ATOM 0 HA ALA A 53 -43.736 -5.023 2.577 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -41.866 -3.720 3.628 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.755 -3.666 1.853 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.394 -2.267 2.748 1.00 0.00 H new ATOM 889 N HIS A 54 -44.052 -2.520 4.535 1.00 0.00 N ATOM 890 CA HIS A 54 -44.768 -2.042 5.739 1.00 0.00 C ATOM 891 C HIS A 54 -44.595 -0.540 5.926 1.00 0.00 C ATOM 892 O HIS A 54 -43.716 -0.096 6.635 1.00 0.00 O ATOM 893 CB HIS A 54 -44.182 -2.758 6.957 1.00 0.00 C ATOM 894 CG HIS A 54 -42.699 -3.054 6.719 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.212 -4.218 6.510 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.598 -2.198 6.727 1.00 0.00 C ATOM 897 CE1 HIS A 54 -40.943 -4.170 6.395 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.508 -2.943 6.519 1.00 0.00 N ATOM 0 H HIS A 54 -43.180 -2.036 4.321 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.831 -2.253 5.624 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.301 -2.139 7.846 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.723 -3.686 7.140 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.766 -5.072 6.444 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.622 -1.128 6.874 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.312 -5.028 6.219 1.00 0.00 H new ATOM 906 N SER A 55 -45.441 0.216 5.288 1.00 0.00 N ATOM 907 CA SER A 55 -45.340 1.690 5.419 1.00 0.00 C ATOM 908 C SER A 55 -46.709 2.342 5.264 1.00 0.00 C ATOM 909 O SER A 55 -47.074 3.213 6.028 1.00 0.00 O ATOM 910 CB SER A 55 -44.413 2.213 4.312 1.00 0.00 C ATOM 911 OG SER A 55 -44.519 3.625 4.408 1.00 0.00 O ATOM 0 H SER A 55 -46.192 -0.121 4.686 1.00 0.00 H new ATOM 0 HA SER A 55 -44.947 1.934 6.406 1.00 0.00 H new ATOM 0 HB2 SER A 55 -43.386 1.880 4.462 1.00 0.00 H new ATOM 0 HB3 SER A 55 -44.724 1.856 3.330 1.00 0.00 H new ATOM 0 HG SER A 55 -43.950 4.043 3.728 1.00 0.00 H new