USER MOD reduce.3.24.130724 H: found=0, std=0, add=449, rem=0, adj=26 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 31 HIS : no HD1:sc= -5.01! C(o=-7.6!,f=-9.5!) USER MOD Set 1.2: A 38 SER OG : rot -170:sc= -2.62! USER MOD Set 2.1: A 32 CYS SG : rot 145:sc= -1.25! USER MOD Set 2.2: A 35 CYS SG : rot 53:sc= 0.313 USER MOD Set 2.3: A 48 HIS : no HE2:sc= -0.0494 X(o=-1.7,f=-1.9) USER MOD Set 2.4: A 49 MET CE :methyl 171:sc= -0.074 (180deg=-0.153) USER MOD Set 2.5: A 54 HIS : no HE2:sc= -0.598 K(o=-1.7,f=-4.3) USER MOD Set 3.1: A 4 CYS SG : rot -164:sc= 0.722 USER MOD Set 3.2: A 7 CYS SG : rot 132:sc= 0.729 USER MOD Set 3.3: A 20 HIS : no HE2:sc= -2.37! X(o=-0.92!,f=-1.4) USER MOD Set 3.4: A 24 HIS : no HE2:sc= 0 K(o=-0.92,f=-2.6) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.0111) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 15 SER OG : rot 180:sc= -0.797 USER MOD Single : A 16 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 19 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 THR OG1 : rot 180:sc= -0.307 USER MOD Single : A 25 THR OG1 : rot -103:sc= 0.013! USER MOD Single : A 30 TYR OH : rot 180:sc= 0 USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 34 TYR OH : rot 180:sc= 0 USER MOD Single : A 36 ASN : amide:sc= -3.07! C(o=-3.1!,f=-1.5!) USER MOD Single : A 40 LYS NZ :NH3+ 157:sc= -0.0334 (180deg=-0.924) USER MOD Single : A 41 THR OG1 : rot 180:sc= 0 USER MOD Single : A 42 LYS NZ :NH3+ 141:sc= -0.267 (180deg=-1.19!) USER MOD Single : A 44 ASN : amide:sc= -0.0746 K(o=-0.075,f=-1.8!) USER MOD Single : A 46 THR OG1 : rot 98:sc= 1.18 USER MOD Single : A 47 LYS NZ :NH3+ 159:sc= -1.64 (180deg=-2.18) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.36 USER MOD Single : A 52 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0407) USER MOD Single : A 55 SER OG : rot 112:sc= 1.26 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -10.124 -4.162 -7.248 1.00 0.00 N ATOM 26 CA TYR A 2 -11.116 -3.303 -6.554 1.00 0.00 C ATOM 27 C TYR A 2 -12.532 -3.826 -6.771 1.00 0.00 C ATOM 28 O TYR A 2 -13.395 -3.101 -7.230 1.00 0.00 O ATOM 29 CB TYR A 2 -11.032 -1.890 -7.133 1.00 0.00 C ATOM 30 CG TYR A 2 -9.643 -1.307 -6.876 1.00 0.00 C ATOM 31 CD1 TYR A 2 -9.334 -0.757 -5.650 1.00 0.00 C ATOM 32 CD2 TYR A 2 -8.689 -1.304 -7.871 1.00 0.00 C ATOM 33 CE1 TYR A 2 -8.088 -0.209 -5.423 1.00 0.00 C ATOM 34 CE2 TYR A 2 -7.441 -0.757 -7.644 1.00 0.00 C ATOM 35 CZ TYR A 2 -7.132 -0.205 -6.418 1.00 0.00 C ATOM 36 OH TYR A 2 -5.886 0.342 -6.191 1.00 0.00 O ATOM 0 HA TYR A 2 -10.894 -3.306 -5.487 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -11.234 -1.913 -8.204 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -11.793 -1.255 -6.679 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -10.072 -0.755 -4.862 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -8.919 -1.733 -8.835 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -7.859 0.220 -4.459 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -6.702 -0.762 -8.432 1.00 0.00 H new ATOM 0 HH TYR A 2 -5.339 0.258 -7.000 1.00 0.00 H new ATOM 46 N ILE A 3 -12.739 -5.074 -6.439 1.00 0.00 N ATOM 47 CA ILE A 3 -14.089 -5.677 -6.613 1.00 0.00 C ATOM 48 C ILE A 3 -14.574 -6.276 -5.301 1.00 0.00 C ATOM 49 O ILE A 3 -13.825 -6.937 -4.609 1.00 0.00 O ATOM 50 CB ILE A 3 -13.988 -6.793 -7.655 1.00 0.00 C ATOM 51 CG1 ILE A 3 -13.212 -6.297 -8.870 1.00 0.00 C ATOM 52 CG2 ILE A 3 -15.407 -7.176 -8.102 1.00 0.00 C ATOM 53 CD1 ILE A 3 -13.181 -7.398 -9.931 1.00 0.00 C ATOM 0 H ILE A 3 -12.030 -5.699 -6.055 1.00 0.00 H new ATOM 0 HA ILE A 3 -14.791 -4.907 -6.933 1.00 0.00 H new ATOM 0 HB ILE A 3 -13.476 -7.652 -7.221 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -13.680 -5.399 -9.274 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -12.197 -6.025 -8.582 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.352 -7.971 -8.846 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -15.978 -7.523 -7.241 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -15.899 -6.306 -8.537 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -12.627 -7.048 -10.802 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.694 -8.283 -9.523 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -14.200 -7.648 -10.226 1.00 0.00 H new ATOM 65 N CYS A 4 -15.817 -6.040 -4.973 1.00 0.00 N ATOM 66 CA CYS A 4 -16.332 -6.600 -3.707 1.00 0.00 C ATOM 67 C CYS A 4 -16.571 -8.090 -3.819 1.00 0.00 C ATOM 68 O CYS A 4 -17.494 -8.528 -4.476 1.00 0.00 O ATOM 69 CB CYS A 4 -17.654 -5.943 -3.346 1.00 0.00 C ATOM 70 SG CYS A 4 -18.365 -6.394 -1.745 1.00 0.00 S ATOM 0 H CYS A 4 -16.481 -5.493 -5.521 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.581 -6.409 -2.940 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.515 -4.862 -3.366 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.379 -6.185 -4.123 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.615 -6.037 -1.709 1.00 0.00 H new ATOM 75 N GLU A 5 -15.735 -8.844 -3.176 1.00 0.00 N ATOM 76 CA GLU A 5 -15.898 -10.309 -3.230 1.00 0.00 C ATOM 77 C GLU A 5 -17.281 -10.710 -2.727 1.00 0.00 C ATOM 78 O GLU A 5 -17.726 -11.820 -2.941 1.00 0.00 O ATOM 79 CB GLU A 5 -14.836 -10.950 -2.325 1.00 0.00 C ATOM 80 CG GLU A 5 -13.454 -10.436 -2.730 1.00 0.00 C ATOM 81 CD GLU A 5 -12.388 -11.428 -2.259 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.147 -12.359 -3.009 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.875 -11.199 -1.177 1.00 0.00 O ATOM 0 H GLU A 5 -14.950 -8.509 -2.618 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.785 -10.646 -4.260 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.036 -10.707 -1.281 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -14.873 -12.036 -2.413 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.401 -10.314 -3.812 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.275 -9.455 -2.290 1.00 0.00 H new ATOM 90 N GLU A 6 -17.939 -9.790 -2.067 1.00 0.00 N ATOM 91 CA GLU A 6 -19.285 -10.090 -1.543 1.00 0.00 C ATOM 92 C GLU A 6 -20.368 -9.694 -2.547 1.00 0.00 C ATOM 93 O GLU A 6 -21.034 -10.542 -3.108 1.00 0.00 O ATOM 94 CB GLU A 6 -19.485 -9.292 -0.242 1.00 0.00 C ATOM 95 CG GLU A 6 -20.562 -9.972 0.609 1.00 0.00 C ATOM 96 CD GLU A 6 -21.901 -9.925 -0.131 1.00 0.00 C ATOM 97 OE1 GLU A 6 -22.561 -8.909 0.009 1.00 0.00 O ATOM 98 OE2 GLU A 6 -22.187 -10.909 -0.794 1.00 0.00 O ATOM 0 H GLU A 6 -17.595 -8.850 -1.874 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.366 -11.162 -1.361 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -18.548 -9.237 0.312 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -19.780 -8.268 -0.472 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -20.282 -11.006 0.811 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.649 -9.471 1.573 1.00 0.00 H new ATOM 105 N CYS A 7 -20.526 -8.413 -2.757 1.00 0.00 N ATOM 106 CA CYS A 7 -21.563 -7.957 -3.723 1.00 0.00 C ATOM 107 C CYS A 7 -21.179 -8.331 -5.144 1.00 0.00 C ATOM 108 O CYS A 7 -21.924 -8.987 -5.844 1.00 0.00 O ATOM 109 CB CYS A 7 -21.658 -6.427 -3.665 1.00 0.00 C ATOM 110 SG CYS A 7 -22.026 -5.663 -2.095 1.00 0.00 S ATOM 0 H CYS A 7 -19.988 -7.673 -2.307 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.508 -8.431 -3.458 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -20.710 -6.021 -4.019 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -22.424 -6.114 -4.375 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.197 -4.684 -1.884 1.00 0.00 H new ATOM 115 N GLY A 8 -20.009 -7.896 -5.535 1.00 0.00 N ATOM 116 CA GLY A 8 -19.517 -8.192 -6.908 1.00 0.00 C ATOM 117 C GLY A 8 -19.365 -6.880 -7.678 1.00 0.00 C ATOM 118 O GLY A 8 -19.181 -6.873 -8.879 1.00 0.00 O ATOM 0 H GLY A 8 -19.373 -7.346 -4.958 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.561 -8.713 -6.861 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.215 -8.852 -7.423 1.00 0.00 H new ATOM 122 N ILE A 9 -19.449 -5.789 -6.955 1.00 0.00 N ATOM 123 CA ILE A 9 -19.319 -4.466 -7.604 1.00 0.00 C ATOM 124 C ILE A 9 -17.962 -4.327 -8.285 1.00 0.00 C ATOM 125 O ILE A 9 -16.963 -4.791 -7.772 1.00 0.00 O ATOM 126 CB ILE A 9 -19.444 -3.389 -6.525 1.00 0.00 C ATOM 127 CG1 ILE A 9 -19.680 -2.034 -7.178 1.00 0.00 C ATOM 128 CG2 ILE A 9 -18.129 -3.330 -5.737 1.00 0.00 C ATOM 129 CD1 ILE A 9 -21.185 -1.814 -7.339 1.00 0.00 C ATOM 0 H ILE A 9 -19.602 -5.767 -5.947 1.00 0.00 H new ATOM 0 HA ILE A 9 -20.098 -4.359 -8.358 1.00 0.00 H new ATOM 0 HB ILE A 9 -20.278 -3.628 -5.865 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -19.247 -1.241 -6.568 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -19.188 -1.993 -8.150 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -18.203 -2.566 -4.963 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -17.939 -4.298 -5.274 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -17.310 -3.084 -6.413 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -21.363 -0.845 -7.806 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -21.603 -2.602 -7.966 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -21.663 -1.838 -6.360 1.00 0.00 H new ATOM 141 N ARG A 10 -17.960 -3.688 -9.431 1.00 0.00 N ATOM 142 CA ARG A 10 -16.687 -3.498 -10.178 1.00 0.00 C ATOM 143 C ARG A 10 -16.290 -2.024 -10.235 1.00 0.00 C ATOM 144 O ARG A 10 -16.869 -1.256 -10.979 1.00 0.00 O ATOM 145 CB ARG A 10 -16.916 -3.993 -11.612 1.00 0.00 C ATOM 146 CG ARG A 10 -15.578 -4.058 -12.360 1.00 0.00 C ATOM 147 CD ARG A 10 -15.362 -5.481 -12.877 1.00 0.00 C ATOM 148 NE ARG A 10 -16.451 -5.815 -13.838 1.00 0.00 N ATOM 149 CZ ARG A 10 -16.401 -6.939 -14.498 1.00 0.00 C ATOM 150 NH1 ARG A 10 -15.431 -7.126 -15.351 1.00 0.00 N ATOM 151 NH2 ARG A 10 -17.322 -7.838 -14.284 1.00 0.00 N ATOM 0 H ARG A 10 -18.787 -3.292 -9.877 1.00 0.00 H new ATOM 0 HA ARG A 10 -15.891 -4.048 -9.676 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -17.382 -4.978 -11.596 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -17.602 -3.324 -12.132 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -15.577 -3.352 -13.190 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -14.762 -3.771 -11.697 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -14.391 -5.562 -13.365 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -15.361 -6.188 -12.047 1.00 0.00 H new ATOM 0 HE ARG A 10 -17.229 -5.170 -13.978 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -14.729 -6.400 -15.492 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -15.375 -7.998 -15.876 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -18.065 -7.656 -13.610 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -17.299 -8.723 -14.791 1.00 0.00 H new ATOM 178 N LYS A 12 -12.871 -0.222 -10.787 1.00 0.00 N ATOM 179 CA LYS A 12 -11.408 -0.165 -11.023 1.00 0.00 C ATOM 180 C LYS A 12 -10.743 0.960 -10.229 1.00 0.00 C ATOM 181 O LYS A 12 -9.545 0.942 -10.026 1.00 0.00 O ATOM 182 CB LYS A 12 -11.175 0.090 -12.519 1.00 0.00 C ATOM 183 CG LYS A 12 -11.950 -0.946 -13.335 1.00 0.00 C ATOM 184 CD LYS A 12 -11.544 -0.833 -14.807 1.00 0.00 C ATOM 185 CE LYS A 12 -10.545 -1.943 -15.140 1.00 0.00 C ATOM 186 NZ LYS A 12 -11.249 -3.245 -15.313 1.00 0.00 N ATOM 0 HA LYS A 12 -10.971 -1.109 -10.699 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -11.501 1.096 -12.783 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -10.111 0.029 -12.749 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -11.741 -1.949 -12.964 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.022 -0.783 -13.228 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -12.423 -0.915 -15.446 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -11.099 0.143 -15.000 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -10.004 -1.692 -16.052 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -9.806 -2.026 -14.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.577 -4.025 -15.167 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -12.020 -3.318 -14.619 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.642 -3.302 -16.274 1.00 0.00 H new ATOM 200 N LYS A 13 -11.525 1.917 -9.790 1.00 0.00 N ATOM 201 CA LYS A 13 -10.933 3.043 -9.012 1.00 0.00 C ATOM 202 C LYS A 13 -11.118 2.834 -7.483 1.00 0.00 C ATOM 203 O LYS A 13 -12.137 2.325 -7.059 1.00 0.00 O ATOM 204 CB LYS A 13 -11.666 4.330 -9.418 1.00 0.00 C ATOM 205 CG LYS A 13 -11.580 4.499 -10.936 1.00 0.00 C ATOM 206 CD LYS A 13 -12.340 5.763 -11.347 1.00 0.00 C ATOM 207 CE LYS A 13 -13.798 5.399 -11.636 1.00 0.00 C ATOM 208 NZ LYS A 13 -13.953 4.947 -13.047 1.00 0.00 N ATOM 0 H LYS A 13 -12.533 1.965 -9.935 1.00 0.00 H new ATOM 0 HA LYS A 13 -9.865 3.098 -9.224 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -12.709 4.284 -9.104 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -11.220 5.190 -8.918 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -10.538 4.570 -11.247 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -12.003 3.627 -11.435 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -12.289 6.508 -10.553 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -11.881 6.207 -12.230 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -14.123 4.610 -10.957 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.438 6.262 -11.452 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -14.948 4.704 -13.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -13.662 5.711 -13.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -13.357 4.110 -13.211 1.00 0.00 H new ATOM 222 N PRO A 14 -10.124 3.234 -6.672 1.00 0.00 N ATOM 223 CA PRO A 14 -10.219 3.075 -5.213 1.00 0.00 C ATOM 224 C PRO A 14 -11.369 3.895 -4.635 1.00 0.00 C ATOM 225 O PRO A 14 -12.347 3.344 -4.191 1.00 0.00 O ATOM 226 CB PRO A 14 -8.886 3.623 -4.664 1.00 0.00 C ATOM 227 CG PRO A 14 -8.108 4.235 -5.861 1.00 0.00 C ATOM 228 CD PRO A 14 -8.857 3.840 -7.139 1.00 0.00 C ATOM 0 HA PRO A 14 -10.401 2.034 -4.945 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -9.067 4.377 -3.898 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -8.307 2.827 -4.197 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -8.051 5.320 -5.768 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -7.084 3.863 -5.885 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -9.045 4.709 -7.770 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -8.278 3.133 -7.733 1.00 0.00 H new ATOM 236 N SER A 15 -11.213 5.204 -4.658 1.00 0.00 N ATOM 237 CA SER A 15 -12.277 6.110 -4.114 1.00 0.00 C ATOM 238 C SER A 15 -13.662 5.479 -4.203 1.00 0.00 C ATOM 239 O SER A 15 -14.407 5.476 -3.242 1.00 0.00 O ATOM 240 CB SER A 15 -12.273 7.405 -4.937 1.00 0.00 C ATOM 241 OG SER A 15 -12.866 7.033 -6.172 1.00 0.00 O ATOM 0 H SER A 15 -10.392 5.681 -5.031 1.00 0.00 H new ATOM 0 HA SER A 15 -12.061 6.301 -3.063 1.00 0.00 H new ATOM 0 HB2 SER A 15 -12.842 8.193 -4.443 1.00 0.00 H new ATOM 0 HB3 SER A 15 -11.261 7.784 -5.079 1.00 0.00 H new ATOM 0 HG SER A 15 -12.904 7.813 -6.764 1.00 0.00 H new ATOM 247 N MET A 16 -13.982 4.954 -5.351 1.00 0.00 N ATOM 248 CA MET A 16 -15.311 4.322 -5.509 1.00 0.00 C ATOM 249 C MET A 16 -15.403 3.063 -4.650 1.00 0.00 C ATOM 250 O MET A 16 -16.353 2.879 -3.916 1.00 0.00 O ATOM 251 CB MET A 16 -15.493 3.943 -6.983 1.00 0.00 C ATOM 252 CG MET A 16 -15.912 5.187 -7.770 1.00 0.00 C ATOM 253 SD MET A 16 -17.648 5.687 -7.672 1.00 0.00 S ATOM 254 CE MET A 16 -18.181 4.969 -9.245 1.00 0.00 C ATOM 0 H MET A 16 -13.384 4.937 -6.177 1.00 0.00 H new ATOM 0 HA MET A 16 -16.088 5.019 -5.193 1.00 0.00 H new ATOM 0 HB2 MET A 16 -14.564 3.538 -7.385 1.00 0.00 H new ATOM 0 HB3 MET A 16 -16.249 3.164 -7.081 1.00 0.00 H new ATOM 0 HG2 MET A 16 -15.301 6.023 -7.430 1.00 0.00 H new ATOM 0 HG3 MET A 16 -15.668 5.020 -8.819 1.00 0.00 H new ATOM 0 HE1 MET A 16 -19.244 5.163 -9.392 1.00 0.00 H new ATOM 0 HE2 MET A 16 -17.614 5.418 -10.061 1.00 0.00 H new ATOM 0 HE3 MET A 16 -18.007 3.893 -9.231 1.00 0.00 H new ATOM 264 N LEU A 17 -14.409 2.215 -4.756 1.00 0.00 N ATOM 265 CA LEU A 17 -14.428 0.971 -3.948 1.00 0.00 C ATOM 266 C LEU A 17 -14.240 1.330 -2.473 1.00 0.00 C ATOM 267 O LEU A 17 -15.055 0.993 -1.642 1.00 0.00 O ATOM 268 CB LEU A 17 -13.261 0.075 -4.416 1.00 0.00 C ATOM 269 CG LEU A 17 -13.466 -1.410 -3.985 1.00 0.00 C ATOM 270 CD1 LEU A 17 -13.633 -1.504 -2.464 1.00 0.00 C ATOM 271 CD2 LEU A 17 -14.701 -2.024 -4.683 1.00 0.00 C ATOM 0 H LEU A 17 -13.597 2.334 -5.362 1.00 0.00 H new ATOM 0 HA LEU A 17 -15.376 0.447 -4.072 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -13.172 0.130 -5.501 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -12.325 0.449 -4.000 1.00 0.00 H new ATOM 0 HG LEU A 17 -12.582 -1.972 -4.286 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -13.775 -2.546 -2.177 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -12.741 -1.112 -1.975 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -14.501 -0.921 -2.157 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -14.821 -3.060 -4.365 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -15.591 -1.456 -4.413 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -14.563 -1.990 -5.764 1.00 0.00 H new ATOM 283 N LYS A 18 -13.158 2.017 -2.184 1.00 0.00 N ATOM 284 CA LYS A 18 -12.883 2.421 -0.777 1.00 0.00 C ATOM 285 C LYS A 18 -14.178 2.757 -0.043 1.00 0.00 C ATOM 286 O LYS A 18 -14.426 2.284 1.047 1.00 0.00 O ATOM 287 CB LYS A 18 -11.997 3.676 -0.796 1.00 0.00 C ATOM 288 CG LYS A 18 -10.576 3.284 -1.210 1.00 0.00 C ATOM 289 CD LYS A 18 -9.698 4.543 -1.278 1.00 0.00 C ATOM 290 CE LYS A 18 -9.617 5.189 0.109 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.327 5.918 0.268 1.00 0.00 N ATOM 0 H LYS A 18 -12.458 2.312 -2.864 1.00 0.00 H new ATOM 0 HA LYS A 18 -12.391 1.595 -0.264 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.402 4.411 -1.492 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -11.986 4.143 0.189 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.160 2.575 -0.494 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -10.592 2.786 -2.179 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -8.699 4.283 -1.628 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.114 5.250 -1.996 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.451 5.878 0.246 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -9.707 4.423 0.880 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.287 6.350 1.213 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -7.536 5.252 0.158 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.257 6.661 -0.456 1.00 0.00 H new ATOM 305 N LYS A 19 -14.986 3.571 -0.656 1.00 0.00 N ATOM 306 CA LYS A 19 -16.257 3.941 -0.012 1.00 0.00 C ATOM 307 C LYS A 19 -17.202 2.744 0.017 1.00 0.00 C ATOM 308 O LYS A 19 -17.903 2.519 0.986 1.00 0.00 O ATOM 309 CB LYS A 19 -16.909 5.065 -0.831 1.00 0.00 C ATOM 310 CG LYS A 19 -16.418 6.417 -0.309 1.00 0.00 C ATOM 311 CD LYS A 19 -17.080 7.535 -1.115 1.00 0.00 C ATOM 312 CE LYS A 19 -16.410 8.867 -0.769 1.00 0.00 C ATOM 313 NZ LYS A 19 -17.415 9.967 -0.753 1.00 0.00 N ATOM 0 H LYS A 19 -14.817 3.991 -1.570 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.063 4.268 1.010 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -16.657 4.956 -1.886 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -17.995 5.004 -0.754 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.660 6.522 0.749 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -15.333 6.482 -0.396 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -16.988 7.334 -2.182 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -18.146 7.580 -0.890 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -15.925 8.795 0.205 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -15.630 9.089 -1.498 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -16.944 10.864 -0.517 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -17.859 10.045 -1.690 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -18.144 9.761 -0.041 1.00 0.00 H new ATOM 327 N HIS A 20 -17.184 1.981 -1.045 1.00 0.00 N ATOM 328 CA HIS A 20 -18.070 0.799 -1.104 1.00 0.00 C ATOM 329 C HIS A 20 -17.795 -0.146 0.055 1.00 0.00 C ATOM 330 O HIS A 20 -18.704 -0.561 0.746 1.00 0.00 O ATOM 331 CB HIS A 20 -17.802 0.042 -2.415 1.00 0.00 C ATOM 332 CG HIS A 20 -18.684 -1.182 -2.464 1.00 0.00 C ATOM 333 ND1 HIS A 20 -19.667 -1.365 -3.257 1.00 0.00 N ATOM 334 CD2 HIS A 20 -18.626 -2.310 -1.682 1.00 0.00 C ATOM 335 CE1 HIS A 20 -20.220 -2.493 -3.036 1.00 0.00 C ATOM 336 NE2 HIS A 20 -19.608 -3.120 -2.059 1.00 0.00 N ATOM 0 H HIS A 20 -16.596 2.130 -1.865 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.104 1.140 -1.049 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -18.005 0.687 -3.270 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -16.753 -0.247 -2.475 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -19.969 -0.701 -3.970 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -17.908 -2.504 -0.899 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -21.072 -2.878 -3.577 1.00 0.00 H new ATOM 344 N ILE A 21 -16.543 -0.474 0.254 1.00 0.00 N ATOM 345 CA ILE A 21 -16.217 -1.397 1.372 1.00 0.00 C ATOM 346 C ILE A 21 -16.627 -0.785 2.704 1.00 0.00 C ATOM 347 O ILE A 21 -16.963 -1.490 3.635 1.00 0.00 O ATOM 348 CB ILE A 21 -14.703 -1.701 1.366 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.467 -3.111 1.898 1.00 0.00 C ATOM 350 CG2 ILE A 21 -13.965 -0.724 2.300 1.00 0.00 C ATOM 351 CD1 ILE A 21 -14.748 -4.134 0.791 1.00 0.00 C ATOM 0 H ILE A 21 -15.750 -0.148 -0.299 1.00 0.00 H new ATOM 0 HA ILE A 21 -16.770 -2.327 1.238 1.00 0.00 H new ATOM 0 HB ILE A 21 -14.334 -1.602 0.345 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.439 -3.211 2.247 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.114 -3.300 2.754 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -12.898 -0.946 2.289 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.126 0.298 1.958 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.348 -0.832 3.315 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.579 -5.140 1.174 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -15.783 -4.040 0.463 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.082 -3.950 -0.052 1.00 0.00 H new ATOM 363 N ARG A 22 -16.603 0.517 2.772 1.00 0.00 N ATOM 364 CA ARG A 22 -16.992 1.178 4.038 1.00 0.00 C ATOM 365 C ARG A 22 -18.501 1.152 4.202 1.00 0.00 C ATOM 366 O ARG A 22 -19.007 1.358 5.274 1.00 0.00 O ATOM 367 CB ARG A 22 -16.526 2.640 3.988 1.00 0.00 C ATOM 368 CG ARG A 22 -15.034 2.702 4.322 1.00 0.00 C ATOM 369 CD ARG A 22 -14.544 4.143 4.164 1.00 0.00 C ATOM 370 NE ARG A 22 -13.868 4.565 5.423 1.00 0.00 N ATOM 371 CZ ARG A 22 -13.749 5.836 5.691 1.00 0.00 C ATOM 372 NH1 ARG A 22 -14.793 6.608 5.567 1.00 0.00 N ATOM 373 NH2 ARG A 22 -12.588 6.292 6.075 1.00 0.00 N ATOM 0 H ARG A 22 -16.333 1.142 2.012 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.533 0.653 4.876 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.707 3.059 2.998 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.095 3.241 4.697 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.862 2.356 5.341 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.473 2.040 3.662 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.854 4.216 3.323 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.383 4.804 3.947 1.00 0.00 H new ATOM 0 HE ARG A 22 -13.502 3.866 6.069 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -15.685 6.215 5.265 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -14.718 7.604 5.772 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -11.794 5.658 6.161 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.475 7.283 6.289 1.00 0.00 H new ATOM 387 N THR A 23 -19.199 0.893 3.138 1.00 0.00 N ATOM 388 CA THR A 23 -20.674 0.858 3.253 1.00 0.00 C ATOM 389 C THR A 23 -21.140 -0.460 3.872 1.00 0.00 C ATOM 390 O THR A 23 -22.311 -0.641 4.142 1.00 0.00 O ATOM 391 CB THR A 23 -21.279 1.000 1.856 1.00 0.00 C ATOM 392 OG1 THR A 23 -20.452 1.930 1.186 1.00 0.00 O ATOM 393 CG2 THR A 23 -22.642 1.704 1.935 1.00 0.00 C ATOM 0 H THR A 23 -18.819 0.707 2.210 1.00 0.00 H new ATOM 0 HA THR A 23 -20.999 1.676 3.896 1.00 0.00 H new ATOM 0 HB THR A 23 -21.368 0.021 1.386 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.786 2.067 0.275 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.061 1.798 0.933 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.318 1.119 2.558 1.00 0.00 H new ATOM 0 HG23 THR A 23 -22.515 2.695 2.370 1.00 0.00 H new ATOM 401 N HIS A 24 -20.213 -1.363 4.087 1.00 0.00 N ATOM 402 CA HIS A 24 -20.595 -2.671 4.690 1.00 0.00 C ATOM 403 C HIS A 24 -20.442 -2.617 6.205 1.00 0.00 C ATOM 404 O HIS A 24 -20.643 -3.604 6.885 1.00 0.00 O ATOM 405 CB HIS A 24 -19.654 -3.768 4.155 1.00 0.00 C ATOM 406 CG HIS A 24 -20.147 -4.266 2.793 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.248 -4.889 2.573 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.541 -4.162 1.553 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.368 -5.168 1.324 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.337 -4.737 0.661 1.00 0.00 N ATOM 0 H HIS A 24 -19.222 -1.250 3.873 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.631 -2.887 4.430 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.641 -3.376 4.063 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.612 -4.598 4.861 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.933 -5.129 3.290 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.589 -3.695 1.348 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.208 -5.688 0.887 1.00 0.00 H new ATOM 418 N THR A 25 -20.090 -1.462 6.710 1.00 0.00 N ATOM 419 CA THR A 25 -19.921 -1.335 8.176 1.00 0.00 C ATOM 420 C THR A 25 -21.246 -0.995 8.837 1.00 0.00 C ATOM 421 O THR A 25 -22.058 -1.858 9.101 1.00 0.00 O ATOM 422 CB THR A 25 -18.928 -0.197 8.439 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.202 0.766 7.459 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.488 -0.644 8.154 1.00 0.00 C ATOM 0 H THR A 25 -19.915 -0.613 6.172 1.00 0.00 H new ATOM 0 HA THR A 25 -19.559 -2.278 8.586 1.00 0.00 H new ATOM 0 HB THR A 25 -19.021 0.141 9.471 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.519 0.722 6.758 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.805 0.183 8.349 1.00 0.00 H new ATOM 0 HG22 THR A 25 -17.234 -1.485 8.799 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.401 -0.948 7.111 1.00 0.00 H new ATOM 432 N ASP A 26 -21.434 0.262 9.089 1.00 0.00 N ATOM 433 CA ASP A 26 -22.691 0.705 9.729 1.00 0.00 C ATOM 434 C ASP A 26 -22.913 2.168 9.423 1.00 0.00 C ATOM 435 O ASP A 26 -23.514 2.894 10.188 1.00 0.00 O ATOM 436 CB ASP A 26 -22.567 0.521 11.248 1.00 0.00 C ATOM 437 CG ASP A 26 -22.724 -0.962 11.592 1.00 0.00 C ATOM 438 OD1 ASP A 26 -21.709 -1.637 11.550 1.00 0.00 O ATOM 439 OD2 ASP A 26 -23.849 -1.334 11.879 1.00 0.00 O ATOM 0 H ASP A 26 -20.768 1.005 8.878 1.00 0.00 H new ATOM 0 HA ASP A 26 -23.529 0.119 9.351 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -21.599 0.886 11.592 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -23.329 1.108 11.760 1.00 0.00 H new ATOM 444 N VAL A 27 -22.415 2.563 8.293 1.00 0.00 N ATOM 445 CA VAL A 27 -22.559 3.972 7.871 1.00 0.00 C ATOM 446 C VAL A 27 -23.785 4.159 6.962 1.00 0.00 C ATOM 447 O VAL A 27 -23.714 4.783 5.928 1.00 0.00 O ATOM 448 CB VAL A 27 -21.268 4.344 7.123 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.013 3.315 6.026 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.395 5.740 6.508 1.00 0.00 C ATOM 0 H VAL A 27 -21.910 1.964 7.639 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.712 4.617 8.737 1.00 0.00 H new ATOM 0 HB VAL A 27 -20.433 4.349 7.824 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.099 3.572 5.491 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.906 2.326 6.472 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.852 3.310 5.330 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.474 5.991 5.981 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.229 5.754 5.807 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.572 6.471 7.297 1.00 0.00 H new ATOM 460 N ARG A 28 -24.885 3.598 7.386 1.00 0.00 N ATOM 461 CA ARG A 28 -26.151 3.705 6.601 1.00 0.00 C ATOM 462 C ARG A 28 -27.247 4.361 7.476 1.00 0.00 C ATOM 463 O ARG A 28 -28.065 3.674 8.049 1.00 0.00 O ATOM 464 CB ARG A 28 -26.607 2.277 6.257 1.00 0.00 C ATOM 465 CG ARG A 28 -25.726 1.718 5.136 1.00 0.00 C ATOM 466 CD ARG A 28 -25.555 0.211 5.336 1.00 0.00 C ATOM 467 NE ARG A 28 -24.858 -0.032 6.628 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.060 -1.153 7.264 1.00 0.00 C ATOM 469 NH1 ARG A 28 -24.854 -2.280 6.638 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.461 -1.110 8.505 1.00 0.00 N ATOM 0 H ARG A 28 -24.962 3.064 8.252 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.989 4.302 5.703 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.540 1.640 7.139 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.652 2.282 5.945 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.180 1.919 4.166 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.754 2.210 5.141 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.527 -0.281 5.335 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -24.981 -0.215 4.513 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.228 0.672 7.013 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -24.540 -2.274 5.667 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -25.007 -3.166 7.119 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.611 -0.210 8.962 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.624 -1.976 9.019 1.00 0.00 H new ATOM 484 N PRO A 29 -27.243 5.690 7.564 1.00 0.00 N ATOM 485 CA PRO A 29 -28.241 6.411 8.374 1.00 0.00 C ATOM 486 C PRO A 29 -29.684 6.170 7.923 1.00 0.00 C ATOM 487 O PRO A 29 -30.611 6.554 8.608 1.00 0.00 O ATOM 488 CB PRO A 29 -27.887 7.901 8.204 1.00 0.00 C ATOM 489 CG PRO A 29 -26.594 7.980 7.344 1.00 0.00 C ATOM 490 CD PRO A 29 -26.268 6.556 6.872 1.00 0.00 C ATOM 0 HA PRO A 29 -28.202 6.064 9.407 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.703 8.436 7.719 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -27.731 8.371 9.175 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.740 8.643 6.491 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.769 8.389 7.928 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.361 6.468 5.790 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -25.245 6.280 7.127 1.00 0.00 H new ATOM 498 N TYR A 30 -29.859 5.545 6.792 1.00 0.00 N ATOM 499 CA TYR A 30 -31.250 5.293 6.322 1.00 0.00 C ATOM 500 C TYR A 30 -31.763 3.944 6.830 1.00 0.00 C ATOM 501 O TYR A 30 -31.950 3.024 6.064 1.00 0.00 O ATOM 502 CB TYR A 30 -31.255 5.286 4.784 1.00 0.00 C ATOM 503 CG TYR A 30 -30.907 6.687 4.270 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.804 7.726 4.411 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.690 6.933 3.663 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.491 8.990 3.955 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.378 8.198 3.209 1.00 0.00 C ATOM 508 CZ TYR A 30 -30.276 9.236 3.350 1.00 0.00 C ATOM 509 OH TYR A 30 -29.963 10.500 2.895 1.00 0.00 O ATOM 0 H TYR A 30 -29.115 5.204 6.183 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.901 6.077 6.708 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.534 4.559 4.410 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.234 4.983 4.413 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.759 7.548 4.882 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.978 6.130 3.543 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -32.203 9.793 4.073 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.422 8.377 2.739 1.00 0.00 H new ATOM 0 HH TYR A 30 -29.067 10.492 2.497 1.00 0.00 H new ATOM 519 N HIS A 31 -31.987 3.862 8.119 1.00 0.00 N ATOM 520 CA HIS A 31 -32.489 2.584 8.703 1.00 0.00 C ATOM 521 C HIS A 31 -34.013 2.509 8.644 1.00 0.00 C ATOM 522 O HIS A 31 -34.691 3.437 9.035 1.00 0.00 O ATOM 523 CB HIS A 31 -32.068 2.527 10.183 1.00 0.00 C ATOM 524 CG HIS A 31 -30.540 2.501 10.291 1.00 0.00 C ATOM 525 ND1 HIS A 31 -29.855 1.480 10.534 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.629 3.532 10.171 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.615 1.756 10.581 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.376 3.046 10.361 1.00 0.00 N ATOM 0 H HIS A 31 -31.844 4.620 8.786 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.071 1.755 8.132 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.464 3.391 10.716 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.490 1.640 10.656 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.875 4.562 9.959 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -27.843 1.026 10.777 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.484 3.541 10.340 1.00 0.00 H new ATOM 536 N CYS A 32 -34.531 1.406 8.153 1.00 0.00 N ATOM 537 CA CYS A 32 -36.006 1.286 8.078 1.00 0.00 C ATOM 538 C CYS A 32 -36.612 1.423 9.472 1.00 0.00 C ATOM 539 O CYS A 32 -36.110 0.859 10.424 1.00 0.00 O ATOM 540 CB CYS A 32 -36.381 -0.102 7.526 1.00 0.00 C ATOM 541 SG CYS A 32 -38.058 -0.683 7.905 1.00 0.00 S ATOM 0 H CYS A 32 -34.002 0.604 7.810 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.388 2.072 7.426 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.260 -0.085 6.443 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.669 -0.830 7.915 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.512 -1.379 6.906 1.00 0.00 H new ATOM 546 N THR A 33 -37.678 2.166 9.572 1.00 0.00 N ATOM 547 CA THR A 33 -38.317 2.340 10.901 1.00 0.00 C ATOM 548 C THR A 33 -38.764 0.996 11.469 1.00 0.00 C ATOM 549 O THR A 33 -38.898 0.840 12.666 1.00 0.00 O ATOM 550 CB THR A 33 -39.548 3.236 10.731 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.059 4.442 10.178 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.121 3.642 12.097 1.00 0.00 C ATOM 0 H THR A 33 -38.129 2.655 8.799 1.00 0.00 H new ATOM 0 HA THR A 33 -37.597 2.787 11.586 1.00 0.00 H new ATOM 0 HB THR A 33 -40.303 2.718 10.139 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.803 5.065 10.041 1.00 0.00 H new ATOM 0 HG21 THR A 33 -40.994 4.278 11.951 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.411 2.749 12.650 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.365 4.188 12.661 1.00 0.00 H new ATOM 560 N TYR A 34 -38.981 0.050 10.593 1.00 0.00 N ATOM 561 CA TYR A 34 -39.420 -1.296 11.049 1.00 0.00 C ATOM 562 C TYR A 34 -38.253 -2.288 11.077 1.00 0.00 C ATOM 563 O TYR A 34 -37.742 -2.615 12.129 1.00 0.00 O ATOM 564 CB TYR A 34 -40.491 -1.812 10.071 1.00 0.00 C ATOM 565 CG TYR A 34 -41.568 -0.736 9.876 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.308 0.391 9.119 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.814 -0.882 10.449 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.280 1.354 8.940 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.786 0.084 10.268 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.525 1.208 9.513 1.00 0.00 C ATOM 571 OH TYR A 34 -44.496 2.171 9.333 1.00 0.00 O ATOM 0 H TYR A 34 -38.873 0.154 9.584 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.816 -1.211 12.061 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.034 -2.062 9.113 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -40.941 -2.726 10.458 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.337 0.519 8.664 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.032 -1.757 11.043 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.063 2.229 8.346 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.758 -0.043 10.722 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.312 1.905 9.806 1.00 0.00 H new ATOM 581 N CYS A 35 -37.853 -2.749 9.919 1.00 0.00 N ATOM 582 CA CYS A 35 -36.722 -3.722 9.867 1.00 0.00 C ATOM 583 C CYS A 35 -35.434 -3.112 10.394 1.00 0.00 C ATOM 584 O CYS A 35 -35.426 -2.024 10.935 1.00 0.00 O ATOM 585 CB CYS A 35 -36.470 -4.122 8.404 1.00 0.00 C ATOM 586 SG CYS A 35 -37.891 -4.447 7.359 1.00 0.00 S ATOM 0 H CYS A 35 -38.256 -2.497 9.017 1.00 0.00 H new ATOM 0 HA CYS A 35 -36.996 -4.579 10.483 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -35.888 -3.328 7.937 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.846 -5.016 8.406 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.704 -3.433 7.404 1.00 0.00 H new ATOM 591 N ASN A 36 -34.365 -3.844 10.214 1.00 0.00 N ATOM 592 CA ASN A 36 -33.041 -3.368 10.678 1.00 0.00 C ATOM 593 C ASN A 36 -32.145 -3.104 9.476 1.00 0.00 C ATOM 594 O ASN A 36 -31.014 -2.685 9.616 1.00 0.00 O ATOM 595 CB ASN A 36 -32.403 -4.468 11.540 1.00 0.00 C ATOM 596 CG ASN A 36 -30.952 -4.093 11.848 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.087 -4.942 11.945 1.00 0.00 O ATOM 598 ND2 ASN A 36 -30.642 -2.836 12.010 1.00 0.00 N ATOM 0 H ASN A 36 -34.359 -4.758 9.761 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.158 -2.450 11.254 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -32.963 -4.590 12.467 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.440 -5.423 11.017 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -29.679 -2.571 12.217 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -31.363 -2.119 11.930 1.00 0.00 H new ATOM 605 N PHE A 37 -32.679 -3.357 8.308 1.00 0.00 N ATOM 606 CA PHE A 37 -31.893 -3.133 7.077 1.00 0.00 C ATOM 607 C PHE A 37 -31.824 -1.651 6.764 1.00 0.00 C ATOM 608 O PHE A 37 -32.837 -0.979 6.746 1.00 0.00 O ATOM 609 CB PHE A 37 -32.598 -3.853 5.920 1.00 0.00 C ATOM 610 CG PHE A 37 -31.565 -4.263 4.872 1.00 0.00 C ATOM 611 CD1 PHE A 37 -30.609 -5.221 5.165 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.572 -3.683 3.619 1.00 0.00 C ATOM 613 CE1 PHE A 37 -29.677 -5.590 4.216 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.639 -4.054 2.672 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.693 -5.006 2.971 1.00 0.00 C ATOM 0 H PHE A 37 -33.625 -3.709 8.163 1.00 0.00 H new ATOM 0 HA PHE A 37 -30.881 -3.514 7.213 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.124 -4.732 6.291 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.346 -3.199 5.472 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -30.593 -5.682 6.142 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -32.312 -2.934 3.378 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -28.934 -6.338 4.451 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.652 -3.596 1.694 1.00 0.00 H new ATOM 0 HZ PHE A 37 -28.963 -5.295 2.229 1.00 0.00 H new ATOM 625 N SER A 38 -30.630 -1.167 6.524 1.00 0.00 N ATOM 626 CA SER A 38 -30.474 0.272 6.211 1.00 0.00 C ATOM 627 C SER A 38 -29.791 0.471 4.875 1.00 0.00 C ATOM 628 O SER A 38 -29.292 -0.466 4.282 1.00 0.00 O ATOM 629 CB SER A 38 -29.612 0.906 7.306 1.00 0.00 C ATOM 630 OG SER A 38 -29.713 2.301 7.061 1.00 0.00 O ATOM 0 H SER A 38 -29.766 -1.709 6.533 1.00 0.00 H new ATOM 0 HA SER A 38 -31.460 0.734 6.163 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.977 0.648 8.300 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.578 0.565 7.248 1.00 0.00 H new ATOM 0 HG SER A 38 -29.063 2.779 7.618 1.00 0.00 H new ATOM 636 N PHE A 39 -29.787 1.696 4.428 1.00 0.00 N ATOM 637 CA PHE A 39 -29.150 2.009 3.134 1.00 0.00 C ATOM 638 C PHE A 39 -28.232 3.217 3.265 1.00 0.00 C ATOM 639 O PHE A 39 -28.300 3.954 4.227 1.00 0.00 O ATOM 640 CB PHE A 39 -30.270 2.327 2.144 1.00 0.00 C ATOM 641 CG PHE A 39 -31.369 1.273 2.302 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.369 1.438 3.245 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.365 0.131 1.522 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.346 0.477 3.405 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.345 -0.829 1.683 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.333 -0.654 2.625 1.00 0.00 C ATOM 0 H PHE A 39 -30.202 2.493 4.911 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.549 1.164 2.797 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.670 3.323 2.332 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -29.886 2.325 1.124 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.384 2.326 3.860 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.591 -0.011 0.782 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -34.122 0.614 4.144 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.336 -1.718 1.069 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.098 -1.406 2.751 1.00 0.00 H new ATOM 656 N LYS A 40 -27.381 3.387 2.306 1.00 0.00 N ATOM 657 CA LYS A 40 -26.450 4.533 2.351 1.00 0.00 C ATOM 658 C LYS A 40 -27.050 5.738 1.638 1.00 0.00 C ATOM 659 O LYS A 40 -26.570 6.846 1.775 1.00 0.00 O ATOM 660 CB LYS A 40 -25.166 4.094 1.634 1.00 0.00 C ATOM 661 CG LYS A 40 -24.181 5.268 1.516 1.00 0.00 C ATOM 662 CD LYS A 40 -23.922 5.855 2.902 1.00 0.00 C ATOM 663 CE LYS A 40 -22.576 6.584 2.896 1.00 0.00 C ATOM 664 NZ LYS A 40 -22.375 7.294 1.601 1.00 0.00 N ATOM 0 H LYS A 40 -27.289 2.781 1.491 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.250 4.822 3.383 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.700 3.275 2.182 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.409 3.716 0.641 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.245 4.928 1.072 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.588 6.033 0.855 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.721 6.545 3.173 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.917 5.063 3.651 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.538 7.298 3.719 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -21.768 5.870 3.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -21.695 8.070 1.732 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -22.007 6.627 0.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -23.283 7.681 1.273 1.00 0.00 H new ATOM 678 N THR A 41 -28.102 5.498 0.900 1.00 0.00 N ATOM 679 CA THR A 41 -28.753 6.611 0.168 1.00 0.00 C ATOM 680 C THR A 41 -30.263 6.570 0.328 1.00 0.00 C ATOM 681 O THR A 41 -30.835 5.538 0.617 1.00 0.00 O ATOM 682 CB THR A 41 -28.414 6.463 -1.314 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.261 5.434 -1.790 1.00 0.00 O ATOM 684 CG2 THR A 41 -26.991 5.909 -1.490 1.00 0.00 C ATOM 0 H THR A 41 -28.533 4.582 0.776 1.00 0.00 H new ATOM 0 HA THR A 41 -28.392 7.558 0.570 1.00 0.00 H new ATOM 0 HB THR A 41 -28.516 7.424 -1.818 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.094 5.288 -2.745 1.00 0.00 H new ATOM 0 HG21 THR A 41 -26.768 5.811 -2.552 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.276 6.591 -1.031 1.00 0.00 H new ATOM 0 HG23 THR A 41 -26.919 4.932 -1.012 1.00 0.00 H new ATOM 692 N LYS A 42 -30.880 7.700 0.137 1.00 0.00 N ATOM 693 CA LYS A 42 -32.346 7.761 0.270 1.00 0.00 C ATOM 694 C LYS A 42 -33.022 7.030 -0.882 1.00 0.00 C ATOM 695 O LYS A 42 -34.202 6.746 -0.835 1.00 0.00 O ATOM 696 CB LYS A 42 -32.773 9.235 0.242 1.00 0.00 C ATOM 697 CG LYS A 42 -34.191 9.358 0.800 1.00 0.00 C ATOM 698 CD LYS A 42 -34.986 10.340 -0.062 1.00 0.00 C ATOM 699 CE LYS A 42 -36.273 10.720 0.673 1.00 0.00 C ATOM 700 NZ LYS A 42 -35.957 11.315 2.002 1.00 0.00 N ATOM 0 H LYS A 42 -30.426 8.581 -0.105 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.641 7.286 1.206 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -32.083 9.837 0.833 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.736 9.617 -0.778 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.678 8.383 0.806 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -34.160 9.705 1.833 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -34.391 11.231 -0.264 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -35.222 9.889 -1.026 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.844 11.431 0.076 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -36.899 9.837 0.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -36.608 12.103 2.193 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -36.064 10.591 2.741 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -34.978 11.667 2.001 1.00 0.00 H new ATOM 714 N GLY A 43 -32.258 6.736 -1.900 1.00 0.00 N ATOM 715 CA GLY A 43 -32.842 6.020 -3.068 1.00 0.00 C ATOM 716 C GLY A 43 -33.355 4.643 -2.645 1.00 0.00 C ATOM 717 O GLY A 43 -34.542 4.443 -2.479 1.00 0.00 O ATOM 0 H GLY A 43 -31.265 6.958 -1.973 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -33.658 6.605 -3.491 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.090 5.911 -3.849 1.00 0.00 H new ATOM 721 N ASN A 44 -32.447 3.721 -2.478 1.00 0.00 N ATOM 722 CA ASN A 44 -32.858 2.357 -2.068 1.00 0.00 C ATOM 723 C ASN A 44 -33.889 2.414 -0.946 1.00 0.00 C ATOM 724 O ASN A 44 -34.848 1.669 -0.943 1.00 0.00 O ATOM 725 CB ASN A 44 -31.617 1.613 -1.561 1.00 0.00 C ATOM 726 CG ASN A 44 -30.811 1.099 -2.757 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.352 0.806 -3.804 1.00 0.00 O ATOM 728 ND2 ASN A 44 -29.517 0.976 -2.642 1.00 0.00 N ATOM 0 H ASN A 44 -31.444 3.856 -2.608 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.302 1.846 -2.922 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.003 2.278 -0.953 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.913 0.781 -0.923 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -28.965 0.635 -3.429 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.057 1.221 -1.765 1.00 0.00 H new ATOM 735 N LEU A 45 -33.672 3.298 -0.012 1.00 0.00 N ATOM 736 CA LEU A 45 -34.629 3.418 1.116 1.00 0.00 C ATOM 737 C LEU A 45 -36.046 3.611 0.589 1.00 0.00 C ATOM 738 O LEU A 45 -36.964 2.926 0.996 1.00 0.00 O ATOM 739 CB LEU A 45 -34.215 4.647 1.960 1.00 0.00 C ATOM 740 CG LEU A 45 -35.227 4.918 3.112 1.00 0.00 C ATOM 741 CD1 LEU A 45 -36.519 5.585 2.571 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.574 3.599 3.831 1.00 0.00 C ATOM 0 H LEU A 45 -32.878 3.937 0.017 1.00 0.00 H new ATOM 0 HA LEU A 45 -34.610 2.511 1.721 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -33.222 4.484 2.378 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -34.150 5.525 1.318 1.00 0.00 H new ATOM 0 HG LEU A 45 -34.762 5.602 3.822 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.209 5.764 3.396 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -36.268 6.534 2.096 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -36.989 4.927 1.840 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.282 3.798 4.635 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -36.019 2.903 3.120 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.666 3.162 4.247 1.00 0.00 H new ATOM 754 N THR A 46 -36.198 4.540 -0.313 1.00 0.00 N ATOM 755 CA THR A 46 -37.544 4.794 -0.878 1.00 0.00 C ATOM 756 C THR A 46 -38.107 3.537 -1.528 1.00 0.00 C ATOM 757 O THR A 46 -39.298 3.296 -1.490 1.00 0.00 O ATOM 758 CB THR A 46 -37.420 5.886 -1.944 1.00 0.00 C ATOM 759 OG1 THR A 46 -36.757 6.959 -1.305 1.00 0.00 O ATOM 760 CG2 THR A 46 -38.800 6.449 -2.312 1.00 0.00 C ATOM 0 H THR A 46 -35.450 5.129 -0.679 1.00 0.00 H new ATOM 0 HA THR A 46 -38.215 5.101 -0.075 1.00 0.00 H new ATOM 0 HB THR A 46 -36.923 5.485 -2.827 1.00 0.00 H new ATOM 0 HG1 THR A 46 -35.803 6.932 -1.525 1.00 0.00 H new ATOM 0 HG21 THR A 46 -38.687 7.223 -3.071 1.00 0.00 H new ATOM 0 HG22 THR A 46 -39.428 5.648 -2.702 1.00 0.00 H new ATOM 0 HG23 THR A 46 -39.267 6.876 -1.425 1.00 0.00 H new ATOM 768 N LYS A 47 -37.243 2.755 -2.114 1.00 0.00 N ATOM 769 CA LYS A 47 -37.719 1.512 -2.770 1.00 0.00 C ATOM 770 C LYS A 47 -38.162 0.484 -1.732 1.00 0.00 C ATOM 771 O LYS A 47 -38.974 -0.374 -2.017 1.00 0.00 O ATOM 772 CB LYS A 47 -36.566 0.922 -3.596 1.00 0.00 C ATOM 773 CG LYS A 47 -36.265 1.863 -4.771 1.00 0.00 C ATOM 774 CD LYS A 47 -35.098 1.300 -5.600 1.00 0.00 C ATOM 775 CE LYS A 47 -35.472 -0.078 -6.170 1.00 0.00 C ATOM 776 NZ LYS A 47 -36.930 -0.150 -6.473 1.00 0.00 N ATOM 0 H LYS A 47 -36.238 2.923 -2.165 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.570 1.752 -3.407 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.680 0.801 -2.973 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -36.834 -0.068 -3.965 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -37.150 1.972 -5.398 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -36.014 2.856 -4.399 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.855 1.985 -6.413 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -34.207 1.215 -4.978 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -34.898 -0.269 -7.077 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -35.206 -0.856 -5.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -37.104 -0.910 -7.161 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -37.457 -0.347 -5.598 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -37.247 0.757 -6.871 1.00 0.00 H new ATOM 790 N HIS A 48 -37.624 0.587 -0.546 1.00 0.00 N ATOM 791 CA HIS A 48 -38.013 -0.381 0.512 1.00 0.00 C ATOM 792 C HIS A 48 -39.302 0.061 1.192 1.00 0.00 C ATOM 793 O HIS A 48 -40.008 -0.740 1.773 1.00 0.00 O ATOM 794 CB HIS A 48 -36.895 -0.441 1.567 1.00 0.00 C ATOM 795 CG HIS A 48 -37.335 -1.359 2.711 1.00 0.00 C ATOM 796 ND1 HIS A 48 -37.434 -2.630 2.629 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.711 -1.048 4.016 1.00 0.00 C ATOM 798 CE1 HIS A 48 -37.830 -3.133 3.735 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.017 -2.195 4.635 1.00 0.00 N ATOM 0 H HIS A 48 -36.940 1.292 -0.269 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.167 -1.359 0.057 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.974 -0.814 1.118 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.682 0.558 1.947 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -37.224 -3.172 1.791 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.749 -0.060 4.450 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -37.989 -4.187 3.906 1.00 0.00 H new ATOM 807 N MET A 49 -39.587 1.332 1.105 1.00 0.00 N ATOM 808 CA MET A 49 -40.824 1.849 1.738 1.00 0.00 C ATOM 809 C MET A 49 -41.967 1.894 0.730 1.00 0.00 C ATOM 810 O MET A 49 -43.122 1.789 1.090 1.00 0.00 O ATOM 811 CB MET A 49 -40.551 3.274 2.240 1.00 0.00 C ATOM 812 CG MET A 49 -39.605 3.210 3.441 1.00 0.00 C ATOM 813 SD MET A 49 -40.141 2.239 4.871 1.00 0.00 S ATOM 814 CE MET A 49 -39.029 2.989 6.086 1.00 0.00 C ATOM 0 H MET A 49 -39.017 2.028 0.625 1.00 0.00 H new ATOM 0 HA MET A 49 -41.107 1.191 2.560 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.109 3.874 1.445 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.486 3.758 2.523 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.652 2.807 3.098 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.418 4.230 3.777 1.00 0.00 H new ATOM 0 HE1 MET A 49 -39.299 2.648 7.086 1.00 0.00 H new ATOM 0 HE2 MET A 49 -38.002 2.697 5.868 1.00 0.00 H new ATOM 0 HE3 MET A 49 -39.115 4.074 6.037 1.00 0.00 H new ATOM 824 N LYS A 50 -41.620 2.052 -0.519 1.00 0.00 N ATOM 825 CA LYS A 50 -42.670 2.106 -1.567 1.00 0.00 C ATOM 826 C LYS A 50 -43.411 0.778 -1.659 1.00 0.00 C ATOM 827 O LYS A 50 -44.624 0.737 -1.606 1.00 0.00 O ATOM 828 CB LYS A 50 -41.990 2.386 -2.915 1.00 0.00 C ATOM 829 CG LYS A 50 -43.054 2.767 -3.947 1.00 0.00 C ATOM 830 CD LYS A 50 -42.645 2.221 -5.318 1.00 0.00 C ATOM 831 CE LYS A 50 -41.282 2.803 -5.703 1.00 0.00 C ATOM 832 NZ LYS A 50 -41.119 2.807 -7.184 1.00 0.00 N ATOM 0 H LYS A 50 -40.661 2.145 -0.854 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.386 2.889 -1.316 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.264 3.192 -2.809 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.442 1.505 -3.249 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -44.023 2.361 -3.655 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.163 3.851 -3.992 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -42.595 1.133 -5.289 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -43.392 2.486 -6.066 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -41.191 3.819 -5.318 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -40.486 2.216 -5.245 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -40.190 3.204 -7.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -41.185 1.833 -7.543 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -41.868 3.386 -7.614 1.00 0.00 H new ATOM 846 N SER A 51 -42.667 -0.285 -1.795 1.00 0.00 N ATOM 847 CA SER A 51 -43.311 -1.619 -1.893 1.00 0.00 C ATOM 848 C SER A 51 -44.412 -1.766 -0.849 1.00 0.00 C ATOM 849 O SER A 51 -44.528 -0.961 0.052 1.00 0.00 O ATOM 850 CB SER A 51 -42.242 -2.692 -1.638 1.00 0.00 C ATOM 851 OG SER A 51 -42.948 -3.918 -1.751 1.00 0.00 O ATOM 0 H SER A 51 -41.648 -0.285 -1.842 1.00 0.00 H new ATOM 0 HA SER A 51 -43.751 -1.731 -2.884 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.433 -2.629 -2.366 1.00 0.00 H new ATOM 0 HB3 SER A 51 -41.793 -2.580 -0.651 1.00 0.00 H new ATOM 0 HG SER A 51 -42.332 -4.665 -1.602 1.00 0.00 H new ATOM 857 N LYS A 52 -45.201 -2.796 -0.989 1.00 0.00 N ATOM 858 CA LYS A 52 -46.298 -3.011 -0.014 1.00 0.00 C ATOM 859 C LYS A 52 -45.749 -3.521 1.314 1.00 0.00 C ATOM 860 O LYS A 52 -46.471 -4.095 2.105 1.00 0.00 O ATOM 861 CB LYS A 52 -47.259 -4.062 -0.589 1.00 0.00 C ATOM 862 CG LYS A 52 -47.876 -3.524 -1.884 1.00 0.00 C ATOM 863 CD LYS A 52 -47.327 -4.319 -3.070 1.00 0.00 C ATOM 864 CE LYS A 52 -47.745 -3.631 -4.370 1.00 0.00 C ATOM 865 NZ LYS A 52 -46.873 -2.454 -4.641 1.00 0.00 N ATOM 0 H LYS A 52 -45.132 -3.491 -1.732 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.811 -2.065 0.160 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -46.725 -4.992 -0.785 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.042 -4.290 0.134 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -48.962 -3.608 -1.846 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -47.642 -2.466 -2.000 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -46.240 -4.381 -3.010 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -47.707 -5.340 -3.046 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -47.682 -4.337 -5.198 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -48.785 -3.312 -4.302 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -47.080 -2.080 -5.589 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -47.055 -1.716 -3.931 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -45.875 -2.743 -4.593 1.00 0.00 H new ATOM 879 N ALA A 53 -44.481 -3.305 1.532 1.00 0.00 N ATOM 880 CA ALA A 53 -43.871 -3.771 2.802 1.00 0.00 C ATOM 881 C ALA A 53 -44.636 -3.220 4.000 1.00 0.00 C ATOM 882 O ALA A 53 -45.719 -3.675 4.311 1.00 0.00 O ATOM 883 CB ALA A 53 -42.425 -3.261 2.860 1.00 0.00 C ATOM 0 H ALA A 53 -43.848 -2.829 0.889 1.00 0.00 H new ATOM 0 HA ALA A 53 -43.903 -4.860 2.837 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -41.959 -3.594 3.787 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -41.866 -3.655 2.011 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.422 -2.172 2.823 1.00 0.00 H new ATOM 889 N HIS A 54 -44.056 -2.249 4.654 1.00 0.00 N ATOM 890 CA HIS A 54 -44.735 -1.659 5.831 1.00 0.00 C ATOM 891 C HIS A 54 -44.442 -0.168 5.946 1.00 0.00 C ATOM 892 O HIS A 54 -43.551 0.238 6.666 1.00 0.00 O ATOM 893 CB HIS A 54 -44.214 -2.363 7.083 1.00 0.00 C ATOM 894 CG HIS A 54 -42.761 -2.793 6.868 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.372 -4.002 6.733 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.596 -2.029 6.819 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.102 -4.065 6.612 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.570 -2.872 6.657 1.00 0.00 N ATOM 0 H HIS A 54 -43.148 -1.845 4.422 1.00 0.00 H new ATOM 0 HA HIS A 54 -45.812 -1.789 5.722 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.282 -1.695 7.942 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.831 -3.233 7.306 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -42.994 -4.811 6.723 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.533 -0.954 6.897 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.543 -4.981 6.489 1.00 0.00 H new ATOM 906 N SER A 55 -45.199 0.620 5.236 1.00 0.00 N ATOM 907 CA SER A 55 -44.980 2.085 5.293 1.00 0.00 C ATOM 908 C SER A 55 -46.043 2.818 4.481 1.00 0.00 C ATOM 909 O SER A 55 -45.791 3.257 3.377 1.00 0.00 O ATOM 910 CB SER A 55 -43.600 2.391 4.693 1.00 0.00 C ATOM 911 OG SER A 55 -43.481 1.477 3.613 1.00 0.00 O ATOM 0 H SER A 55 -45.954 0.313 4.623 1.00 0.00 H new ATOM 0 HA SER A 55 -45.038 2.417 6.329 1.00 0.00 H new ATOM 0 HB2 SER A 55 -43.535 3.424 4.350 1.00 0.00 H new ATOM 0 HB3 SER A 55 -42.806 2.247 5.426 1.00 0.00 H new ATOM 0 HG SER A 55 -43.495 1.969 2.765 1.00 0.00 H new