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 32 CYS SG : rot 137:sc= -0.869! USER MOD Set 1.2: A 35 CYS SG : rot 50:sc= 0.134 USER MOD Set 1.3: A 48 HIS : no HE2:sc= 0.0431 X(o=-1.5,f=-1.6) USER MOD Set 1.4: A 54 HIS : no HE2:sc= -0.777 K(o=-1.5,f=-5.6) USER MOD Set 2.1: A 33 THR OG1 : rot 180:sc= 0 USER MOD Set 2.2: A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Set 3.1: A 31 HIS :FLIP no HE2:sc= -5.27! C(o=-11!,f=-8.8!) USER MOD Set 3.2: A 38 SER OG : rot 174:sc= -3.5! USER MOD Set 4.1: A 13 LYS NZ :NH3+ -138:sc= -0.309 (180deg=-2.16!) USER MOD Set 4.2: A 15 SER OG : rot -179:sc= -0.339 USER MOD Set 5.1: A 4 CYS SG : rot 141:sc= 0.301 USER MOD Set 5.2: A 7 CYS SG : rot 121:sc= 0.331 USER MOD Set 5.3: A 20 HIS : no HE2:sc= -2.98! X(o=-2.8!,f=-2.9) USER MOD Set 5.4: A 24 HIS : no HE2:sc= -0.404 K(o=-2.8,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 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 88:sc= 0.118 USER MOD Single : A 25 THR OG1 : rot -117:sc= -0.305 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 : amide:sc= -0.0727 K(o=-0.073,f=-2!) USER MOD Single : A 40 LYS NZ :NH3+ 159:sc= -0.306 (180deg=-1.36!) 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 :FLIP amide:sc= -0.0239 F(o=-0.97,f=-0.024) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.00185 USER MOD Single : A 47 LYS NZ :NH3+ -148:sc= -0.146 (180deg=-1.05) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 SER OG : rot 180:sc= -0.367 USER MOD Single : A 52 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00152) USER MOD Single : A 55 SER OG : rot 180:sc= -0.0256 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.451 -2.454 -9.703 1.00 0.00 N ATOM 26 CA TYR A 2 -12.461 -1.786 -8.844 1.00 0.00 C ATOM 27 C TYR A 2 -13.812 -2.480 -8.958 1.00 0.00 C ATOM 28 O TYR A 2 -14.837 -1.834 -9.079 1.00 0.00 O ATOM 29 CB TYR A 2 -12.615 -0.336 -9.310 1.00 0.00 C ATOM 30 CG TYR A 2 -11.267 0.377 -9.204 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.798 0.810 -7.982 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.503 0.599 -10.331 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.582 1.456 -7.887 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.287 1.245 -10.238 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.817 1.679 -9.015 1.00 0.00 C ATOM 36 OH TYR A 2 -7.602 2.325 -8.920 1.00 0.00 O ATOM 0 HA TYR A 2 -12.128 -1.831 -7.807 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.973 -0.309 -10.339 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.359 0.177 -8.700 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.387 0.642 -7.092 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.859 0.264 -11.294 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.226 1.790 -6.923 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.699 1.412 -11.128 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.199 2.396 -9.810 1.00 0.00 H new ATOM 46 N ILE A 3 -13.784 -3.786 -8.918 1.00 0.00 N ATOM 47 CA ILE A 3 -15.047 -4.562 -9.020 1.00 0.00 C ATOM 48 C ILE A 3 -15.399 -5.178 -7.674 1.00 0.00 C ATOM 49 O ILE A 3 -14.779 -6.136 -7.253 1.00 0.00 O ATOM 50 CB ILE A 3 -14.836 -5.685 -10.036 1.00 0.00 C ATOM 51 CG1 ILE A 3 -14.105 -5.143 -11.259 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.212 -6.208 -10.480 1.00 0.00 C ATOM 53 CD1 ILE A 3 -14.018 -6.242 -12.321 1.00 0.00 C ATOM 0 H ILE A 3 -12.938 -4.347 -8.819 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.857 -3.901 -9.329 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.247 -6.482 -9.582 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.632 -4.276 -11.658 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -13.105 -4.809 -10.982 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -16.079 -7.010 -11.206 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.754 -6.588 -9.614 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.780 -5.397 -10.936 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -13.496 -5.860 -13.198 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -13.473 -7.095 -11.918 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -15.023 -6.554 -12.604 1.00 0.00 H new ATOM 65 N CYS A 4 -16.386 -4.628 -7.011 1.00 0.00 N ATOM 66 CA CYS A 4 -16.758 -5.198 -5.696 1.00 0.00 C ATOM 67 C CYS A 4 -16.958 -6.700 -5.796 1.00 0.00 C ATOM 68 O CYS A 4 -17.763 -7.175 -6.568 1.00 0.00 O ATOM 69 CB CYS A 4 -18.062 -4.572 -5.206 1.00 0.00 C ATOM 70 SG CYS A 4 -18.917 -5.456 -3.888 1.00 0.00 S ATOM 0 H CYS A 4 -16.935 -3.826 -7.321 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.949 -4.984 -4.998 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.849 -3.561 -4.859 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.740 -4.481 -6.055 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.407 -4.602 -3.039 1.00 0.00 H new ATOM 75 N GLU A 5 -16.230 -7.414 -4.997 1.00 0.00 N ATOM 76 CA GLU A 5 -16.346 -8.891 -5.017 1.00 0.00 C ATOM 77 C GLU A 5 -17.723 -9.362 -4.544 1.00 0.00 C ATOM 78 O GLU A 5 -18.097 -10.497 -4.769 1.00 0.00 O ATOM 79 CB GLU A 5 -15.281 -9.464 -4.070 1.00 0.00 C ATOM 80 CG GLU A 5 -13.891 -9.095 -4.594 1.00 0.00 C ATOM 81 CD GLU A 5 -13.633 -7.609 -4.341 1.00 0.00 C ATOM 82 OE1 GLU A 5 -13.535 -7.268 -3.174 1.00 0.00 O ATOM 83 OE2 GLU A 5 -13.548 -6.899 -5.329 1.00 0.00 O ATOM 0 H GLU A 5 -15.557 -7.039 -4.328 1.00 0.00 H new ATOM 0 HA GLU A 5 -16.206 -9.236 -6.042 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.421 -9.068 -3.064 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -15.382 -10.547 -4.003 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.131 -9.698 -4.097 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.823 -9.311 -5.660 1.00 0.00 H new ATOM 90 N GLU A 6 -18.456 -8.489 -3.904 1.00 0.00 N ATOM 91 CA GLU A 6 -19.797 -8.885 -3.419 1.00 0.00 C ATOM 92 C GLU A 6 -20.885 -8.547 -4.436 1.00 0.00 C ATOM 93 O GLU A 6 -21.466 -9.427 -5.041 1.00 0.00 O ATOM 94 CB GLU A 6 -20.083 -8.125 -2.114 1.00 0.00 C ATOM 95 CG GLU A 6 -21.230 -8.817 -1.374 1.00 0.00 C ATOM 96 CD GLU A 6 -21.594 -8.000 -0.133 1.00 0.00 C ATOM 97 OE1 GLU A 6 -20.666 -7.648 0.575 1.00 0.00 O ATOM 98 OE2 GLU A 6 -22.781 -7.773 0.036 1.00 0.00 O ATOM 0 H GLU A 6 -18.181 -7.528 -3.701 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.805 -9.963 -3.260 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -19.191 -8.103 -1.488 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.346 -7.090 -2.331 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -22.096 -8.912 -2.029 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -20.936 -9.826 -1.086 1.00 0.00 H new ATOM 105 N CYS A 7 -21.144 -7.280 -4.605 1.00 0.00 N ATOM 106 CA CYS A 7 -22.192 -6.874 -5.576 1.00 0.00 C ATOM 107 C CYS A 7 -21.700 -6.992 -7.013 1.00 0.00 C ATOM 108 O CYS A 7 -22.413 -7.466 -7.876 1.00 0.00 O ATOM 109 CB CYS A 7 -22.558 -5.409 -5.324 1.00 0.00 C ATOM 110 SG CYS A 7 -22.644 -4.851 -3.625 1.00 0.00 S ATOM 0 H CYS A 7 -20.678 -6.515 -4.116 1.00 0.00 H new ATOM 0 HA CYS A 7 -23.050 -7.533 -5.440 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.829 -4.787 -5.844 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.526 -5.221 -5.788 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.795 -3.884 -3.442 1.00 0.00 H new ATOM 115 N GLY A 8 -20.486 -6.554 -7.246 1.00 0.00 N ATOM 116 CA GLY A 8 -19.928 -6.629 -8.626 1.00 0.00 C ATOM 117 C GLY A 8 -19.960 -5.244 -9.282 1.00 0.00 C ATOM 118 O GLY A 8 -19.814 -5.123 -10.481 1.00 0.00 O ATOM 0 H GLY A 8 -19.865 -6.152 -6.544 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.904 -7.001 -8.593 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.505 -7.336 -9.222 1.00 0.00 H new ATOM 122 N ILE A 9 -20.151 -4.224 -8.480 1.00 0.00 N ATOM 123 CA ILE A 9 -20.193 -2.859 -9.051 1.00 0.00 C ATOM 124 C ILE A 9 -18.898 -2.552 -9.799 1.00 0.00 C ATOM 125 O ILE A 9 -17.821 -2.695 -9.259 1.00 0.00 O ATOM 126 CB ILE A 9 -20.390 -1.842 -7.910 1.00 0.00 C ATOM 127 CG1 ILE A 9 -20.957 -0.546 -8.477 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.032 -1.532 -7.247 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.485 -0.575 -8.367 1.00 0.00 C ATOM 0 H ILE A 9 -20.277 -4.284 -7.470 1.00 0.00 H new ATOM 0 HA ILE A 9 -21.022 -2.791 -9.755 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.075 -2.264 -7.175 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.557 0.309 -7.932 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.657 -0.429 -9.518 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.176 -0.813 -6.441 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.607 -2.450 -6.842 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.352 -1.114 -7.989 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -22.897 0.350 -8.771 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.874 -1.422 -8.931 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.773 -0.673 -7.320 1.00 0.00 H new ATOM 141 N ARG A 10 -19.030 -2.144 -11.033 1.00 0.00 N ATOM 142 CA ARG A 10 -17.819 -1.825 -11.833 1.00 0.00 C ATOM 143 C ARG A 10 -17.554 -0.321 -11.870 1.00 0.00 C ATOM 144 O ARG A 10 -18.155 0.392 -12.649 1.00 0.00 O ATOM 145 CB ARG A 10 -18.058 -2.317 -13.268 1.00 0.00 C ATOM 146 CG ARG A 10 -16.785 -2.109 -14.097 1.00 0.00 C ATOM 147 CD ARG A 10 -16.714 -3.178 -15.190 1.00 0.00 C ATOM 148 NE ARG A 10 -15.862 -2.674 -16.303 1.00 0.00 N ATOM 149 CZ ARG A 10 -15.781 -3.359 -17.411 1.00 0.00 C ATOM 150 NH1 ARG A 10 -16.823 -4.029 -17.818 1.00 0.00 N ATOM 151 NH2 ARG A 10 -14.659 -3.348 -18.077 1.00 0.00 N ATOM 0 H ARG A 10 -19.919 -2.019 -11.517 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.956 -2.312 -11.378 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.332 -3.372 -13.261 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.890 -1.774 -13.716 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.786 -1.115 -14.544 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.906 -2.169 -13.456 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.300 -4.102 -14.787 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.714 -3.410 -15.556 1.00 0.00 H new ATOM 0 HE ARG A 10 -15.346 -1.800 -16.200 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.685 -4.013 -17.273 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -16.776 -4.569 -18.682 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -13.865 -2.810 -17.729 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -14.576 -3.877 -18.945 1.00 0.00 H new ATOM 178 N LYS A 12 -14.549 1.878 -12.563 1.00 0.00 N ATOM 179 CA LYS A 12 -13.140 2.078 -12.976 1.00 0.00 C ATOM 180 C LYS A 12 -12.422 3.120 -12.115 1.00 0.00 C ATOM 181 O LYS A 12 -11.208 3.121 -12.042 1.00 0.00 O ATOM 182 CB LYS A 12 -13.134 2.562 -14.432 1.00 0.00 C ATOM 183 CG LYS A 12 -13.326 1.360 -15.359 1.00 0.00 C ATOM 184 CD LYS A 12 -11.951 0.817 -15.771 1.00 0.00 C ATOM 185 CE LYS A 12 -11.283 1.784 -16.762 1.00 0.00 C ATOM 186 NZ LYS A 12 -11.035 1.103 -18.064 1.00 0.00 N ATOM 0 HA LYS A 12 -12.614 1.131 -12.858 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.930 3.290 -14.590 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.193 3.065 -14.658 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.900 0.584 -14.854 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -13.894 1.653 -16.242 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -11.321 0.692 -14.890 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.060 -0.167 -16.227 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -11.920 2.655 -16.915 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -10.342 2.146 -16.348 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -10.583 1.768 -18.723 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -10.410 0.286 -17.915 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -11.939 0.779 -18.464 1.00 0.00 H new ATOM 200 N LYS A 13 -13.175 3.981 -11.473 1.00 0.00 N ATOM 201 CA LYS A 13 -12.523 5.020 -10.620 1.00 0.00 C ATOM 202 C LYS A 13 -12.535 4.616 -9.120 1.00 0.00 C ATOM 203 O LYS A 13 -13.484 4.011 -8.661 1.00 0.00 O ATOM 204 CB LYS A 13 -13.321 6.323 -10.776 1.00 0.00 C ATOM 205 CG LYS A 13 -13.210 6.809 -12.223 1.00 0.00 C ATOM 206 CD LYS A 13 -14.300 7.850 -12.486 1.00 0.00 C ATOM 207 CE LYS A 13 -14.125 9.021 -11.517 1.00 0.00 C ATOM 208 NZ LYS A 13 -14.912 8.790 -10.273 1.00 0.00 N ATOM 0 H LYS A 13 -14.194 4.009 -11.502 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.486 5.135 -10.935 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.366 6.157 -10.514 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -12.938 7.082 -10.094 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.226 7.242 -12.400 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.317 5.970 -12.911 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.241 8.203 -13.516 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.285 7.402 -12.359 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.070 9.142 -11.270 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -14.449 9.946 -11.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -15.379 9.675 -9.988 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.631 8.059 -10.448 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.276 8.474 -9.513 1.00 0.00 H new ATOM 222 N PRO A 14 -11.473 4.962 -8.371 1.00 0.00 N ATOM 223 CA PRO A 14 -11.405 4.622 -6.940 1.00 0.00 C ATOM 224 C PRO A 14 -12.501 5.326 -6.154 1.00 0.00 C ATOM 225 O PRO A 14 -13.402 4.691 -5.659 1.00 0.00 O ATOM 226 CB PRO A 14 -10.035 5.150 -6.469 1.00 0.00 C ATOM 227 CG PRO A 14 -9.411 5.942 -7.650 1.00 0.00 C ATOM 228 CD PRO A 14 -10.290 5.691 -8.883 1.00 0.00 C ATOM 0 HA PRO A 14 -11.531 3.550 -6.785 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.151 5.792 -5.595 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.386 4.325 -6.175 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.368 7.006 -7.419 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.388 5.614 -7.834 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.580 6.628 -9.358 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -9.759 5.104 -9.633 1.00 0.00 H new ATOM 236 N SER A 15 -12.389 6.636 -6.063 1.00 0.00 N ATOM 237 CA SER A 15 -13.408 7.436 -5.314 1.00 0.00 C ATOM 238 C SER A 15 -14.776 6.769 -5.341 1.00 0.00 C ATOM 239 O SER A 15 -15.402 6.587 -4.318 1.00 0.00 O ATOM 240 CB SER A 15 -13.519 8.815 -5.981 1.00 0.00 C ATOM 241 OG SER A 15 -14.062 8.536 -7.264 1.00 0.00 O ATOM 0 H SER A 15 -11.633 7.182 -6.477 1.00 0.00 H new ATOM 0 HA SER A 15 -13.091 7.518 -4.274 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.165 9.483 -5.411 1.00 0.00 H new ATOM 0 HB3 SER A 15 -12.546 9.301 -6.057 1.00 0.00 H new ATOM 0 HG SER A 15 -14.154 9.371 -7.769 1.00 0.00 H new ATOM 247 N MET A 16 -15.211 6.403 -6.510 1.00 0.00 N ATOM 248 CA MET A 16 -16.532 5.746 -6.616 1.00 0.00 C ATOM 249 C MET A 16 -16.517 4.402 -5.890 1.00 0.00 C ATOM 250 O MET A 16 -17.403 4.106 -5.115 1.00 0.00 O ATOM 251 CB MET A 16 -16.835 5.517 -8.100 1.00 0.00 C ATOM 252 CG MET A 16 -17.366 6.815 -8.710 1.00 0.00 C ATOM 253 SD MET A 16 -17.746 6.807 -10.480 1.00 0.00 S ATOM 254 CE MET A 16 -18.885 8.214 -10.472 1.00 0.00 C ATOM 0 H MET A 16 -14.711 6.530 -7.390 1.00 0.00 H new ATOM 0 HA MET A 16 -17.294 6.378 -6.160 1.00 0.00 H new ATOM 0 HB2 MET A 16 -15.933 5.198 -8.623 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.569 4.720 -8.215 1.00 0.00 H new ATOM 0 HG2 MET A 16 -18.272 7.095 -8.172 1.00 0.00 H new ATOM 0 HG3 MET A 16 -16.631 7.599 -8.526 1.00 0.00 H new ATOM 0 HE1 MET A 16 -19.250 8.392 -11.483 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.727 7.997 -9.815 1.00 0.00 H new ATOM 0 HE3 MET A 16 -18.364 9.102 -10.113 1.00 0.00 H new ATOM 264 N LEU A 17 -15.507 3.611 -6.154 1.00 0.00 N ATOM 265 CA LEU A 17 -15.429 2.289 -5.482 1.00 0.00 C ATOM 266 C LEU A 17 -15.121 2.493 -4.002 1.00 0.00 C ATOM 267 O LEU A 17 -15.874 2.070 -3.147 1.00 0.00 O ATOM 268 CB LEU A 17 -14.286 1.480 -6.139 1.00 0.00 C ATOM 269 CG LEU A 17 -14.421 -0.053 -5.860 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.565 -0.318 -4.356 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.637 -0.644 -6.602 1.00 0.00 C ATOM 0 H LEU A 17 -14.745 3.824 -6.798 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.375 1.756 -5.581 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.290 1.655 -7.215 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.327 1.835 -5.762 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.515 -0.536 -6.225 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.658 -1.390 -4.183 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.686 0.059 -3.834 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.454 0.188 -3.981 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.708 -1.711 -6.391 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.546 -0.146 -6.265 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.517 -0.493 -7.675 1.00 0.00 H new ATOM 283 N LYS A 18 -14.008 3.142 -3.737 1.00 0.00 N ATOM 284 CA LYS A 18 -13.600 3.404 -2.328 1.00 0.00 C ATOM 285 C LYS A 18 -14.814 3.630 -1.428 1.00 0.00 C ATOM 286 O LYS A 18 -14.885 3.113 -0.328 1.00 0.00 O ATOM 287 CB LYS A 18 -12.736 4.668 -2.309 1.00 0.00 C ATOM 288 CG LYS A 18 -11.380 4.352 -2.943 1.00 0.00 C ATOM 289 CD LYS A 18 -10.485 5.595 -2.885 1.00 0.00 C ATOM 290 CE LYS A 18 -10.195 5.961 -1.423 1.00 0.00 C ATOM 291 NZ LYS A 18 -8.859 6.605 -1.305 1.00 0.00 N ATOM 0 H LYS A 18 -13.366 3.501 -4.444 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.053 2.538 -1.954 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -13.230 5.470 -2.857 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -12.601 5.017 -1.285 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -10.905 3.524 -2.417 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -11.515 4.036 -3.978 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -9.551 5.406 -3.414 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -10.973 6.430 -3.388 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -10.965 6.636 -1.051 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.230 5.065 -0.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.677 6.847 -0.310 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -8.126 5.948 -1.641 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.839 7.471 -1.881 1.00 0.00 H new ATOM 305 N LYS A 19 -15.744 4.406 -1.905 1.00 0.00 N ATOM 306 CA LYS A 19 -16.943 4.664 -1.090 1.00 0.00 C ATOM 307 C LYS A 19 -17.862 3.449 -1.123 1.00 0.00 C ATOM 308 O LYS A 19 -18.414 3.051 -0.113 1.00 0.00 O ATOM 309 CB LYS A 19 -17.692 5.876 -1.683 1.00 0.00 C ATOM 310 CG LYS A 19 -16.870 7.161 -1.451 1.00 0.00 C ATOM 311 CD LYS A 19 -17.811 8.314 -1.087 1.00 0.00 C ATOM 312 CE LYS A 19 -18.733 8.609 -2.271 1.00 0.00 C ATOM 313 NZ LYS A 19 -18.562 10.019 -2.721 1.00 0.00 N ATOM 0 H LYS A 19 -15.720 4.865 -2.815 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.649 4.865 -0.060 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.858 5.727 -2.750 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.673 5.972 -1.218 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -16.146 7.003 -0.651 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -16.304 7.410 -2.349 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -18.401 8.053 -0.208 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -17.234 9.202 -0.831 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.510 7.928 -3.093 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -19.770 8.435 -1.985 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -19.194 10.206 -3.526 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -18.797 10.664 -1.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -17.576 10.173 -3.013 1.00 0.00 H new ATOM 327 N HIS A 20 -17.991 2.862 -2.281 1.00 0.00 N ATOM 328 CA HIS A 20 -18.865 1.676 -2.394 1.00 0.00 C ATOM 329 C HIS A 20 -18.429 0.605 -1.415 1.00 0.00 C ATOM 330 O HIS A 20 -19.211 0.130 -0.615 1.00 0.00 O ATOM 331 CB HIS A 20 -18.737 1.101 -3.806 1.00 0.00 C ATOM 332 CG HIS A 20 -19.556 -0.169 -3.890 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.647 -0.311 -4.535 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.323 -1.386 -3.290 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.111 -1.491 -4.387 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.322 -2.202 -3.614 1.00 0.00 N ATOM 0 H HIS A 20 -17.531 3.154 -3.143 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.891 1.974 -2.181 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.087 1.825 -4.542 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.692 0.892 -4.036 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.089 0.419 -5.093 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.477 -1.634 -2.666 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.024 -1.854 -4.835 1.00 0.00 H new ATOM 344 N ILE A 21 -17.177 0.242 -1.495 1.00 0.00 N ATOM 345 CA ILE A 21 -16.671 -0.800 -0.575 1.00 0.00 C ATOM 346 C ILE A 21 -16.879 -0.368 0.878 1.00 0.00 C ATOM 347 O ILE A 21 -17.131 -1.189 1.739 1.00 0.00 O ATOM 348 CB ILE A 21 -15.172 -1.035 -0.866 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.594 -2.121 0.057 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.403 0.274 -0.643 1.00 0.00 C ATOM 351 CD1 ILE A 21 -14.400 -3.405 -0.747 1.00 0.00 C ATOM 0 H ILE A 21 -16.494 0.620 -2.152 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.219 -1.729 -0.730 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.069 -1.366 -1.899 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.643 -1.792 0.476 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.267 -2.300 0.895 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.344 0.113 -0.847 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.789 1.042 -1.313 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.528 0.598 0.390 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -13.990 -4.181 -0.100 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -15.360 -3.734 -1.145 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -13.711 -3.218 -1.571 1.00 0.00 H new ATOM 363 N ARG A 22 -16.789 0.913 1.130 1.00 0.00 N ATOM 364 CA ARG A 22 -16.982 1.381 2.526 1.00 0.00 C ATOM 365 C ARG A 22 -18.429 1.191 2.963 1.00 0.00 C ATOM 366 O ARG A 22 -18.721 1.171 4.132 1.00 0.00 O ATOM 367 CB ARG A 22 -16.629 2.872 2.600 1.00 0.00 C ATOM 368 CG ARG A 22 -15.109 3.020 2.688 1.00 0.00 C ATOM 369 CD ARG A 22 -14.735 4.493 2.513 1.00 0.00 C ATOM 370 NE ARG A 22 -13.319 4.684 2.933 1.00 0.00 N ATOM 371 CZ ARG A 22 -13.059 5.330 4.037 1.00 0.00 C ATOM 372 NH1 ARG A 22 -12.922 6.627 3.992 1.00 0.00 N ATOM 373 NH2 ARG A 22 -12.942 4.658 5.150 1.00 0.00 N ATOM 0 H ARG A 22 -16.594 1.639 0.441 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.338 0.800 3.186 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -17.008 3.393 1.720 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.103 3.328 3.469 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.751 2.654 3.650 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.628 2.417 1.918 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -14.864 4.794 1.473 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.394 5.123 3.111 1.00 0.00 H new ATOM 0 HE ARG A 22 -12.559 4.313 2.363 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -13.018 7.119 3.104 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -12.719 7.148 4.845 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -13.054 3.644 5.148 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -12.739 5.147 6.022 1.00 0.00 H new ATOM 387 N THR A 23 -19.309 1.051 2.016 1.00 0.00 N ATOM 388 CA THR A 23 -20.739 0.862 2.384 1.00 0.00 C ATOM 389 C THR A 23 -20.968 -0.507 3.017 1.00 0.00 C ATOM 390 O THR A 23 -21.861 -0.669 3.826 1.00 0.00 O ATOM 391 CB THR A 23 -21.585 0.969 1.118 1.00 0.00 C ATOM 392 OG1 THR A 23 -21.150 2.151 0.474 1.00 0.00 O ATOM 393 CG2 THR A 23 -23.051 1.240 1.475 1.00 0.00 C ATOM 0 H THR A 23 -19.107 1.059 1.016 1.00 0.00 H new ATOM 0 HA THR A 23 -21.019 1.628 3.107 1.00 0.00 H new ATOM 0 HB THR A 23 -21.493 0.056 0.530 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.393 1.944 -0.113 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.640 1.314 0.561 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.433 0.424 2.088 1.00 0.00 H new ATOM 0 HG23 THR A 23 -23.123 2.176 2.030 1.00 0.00 H new ATOM 401 N HIS A 24 -20.167 -1.470 2.646 1.00 0.00 N ATOM 402 CA HIS A 24 -20.351 -2.822 3.237 1.00 0.00 C ATOM 403 C HIS A 24 -19.875 -2.828 4.687 1.00 0.00 C ATOM 404 O HIS A 24 -19.687 -3.873 5.277 1.00 0.00 O ATOM 405 CB HIS A 24 -19.512 -3.837 2.440 1.00 0.00 C ATOM 406 CG HIS A 24 -20.172 -4.112 1.081 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.286 -4.725 0.899 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.726 -3.792 -0.189 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.557 -4.808 -0.355 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.621 -4.244 -1.063 1.00 0.00 N ATOM 0 H HIS A 24 -19.407 -1.380 1.972 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.408 -3.087 3.199 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.503 -3.451 2.292 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.419 -4.766 3.003 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.874 -5.095 1.646 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -18.813 -3.268 -0.428 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.438 -5.280 -0.764 1.00 0.00 H new ATOM 418 N THR A 25 -19.687 -1.652 5.235 1.00 0.00 N ATOM 419 CA THR A 25 -19.226 -1.562 6.638 1.00 0.00 C ATOM 420 C THR A 25 -20.407 -1.588 7.589 1.00 0.00 C ATOM 421 O THR A 25 -21.029 -2.611 7.795 1.00 0.00 O ATOM 422 CB THR A 25 -18.503 -0.225 6.805 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.385 0.737 6.288 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.263 -0.149 5.903 1.00 0.00 C ATOM 0 H THR A 25 -19.835 -0.758 4.766 1.00 0.00 H new ATOM 0 HA THR A 25 -18.572 -2.405 6.862 1.00 0.00 H new ATOM 0 HB THR A 25 -18.216 -0.088 7.848 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.977 1.170 5.509 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.769 0.813 6.043 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.574 -0.952 6.164 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.564 -0.254 4.861 1.00 0.00 H new ATOM 432 N ASP A 26 -20.692 -0.452 8.149 1.00 0.00 N ATOM 433 CA ASP A 26 -21.825 -0.360 9.093 1.00 0.00 C ATOM 434 C ASP A 26 -22.501 0.988 8.937 1.00 0.00 C ATOM 435 O ASP A 26 -23.123 1.497 9.849 1.00 0.00 O ATOM 436 CB ASP A 26 -21.289 -0.495 10.526 1.00 0.00 C ATOM 437 CG ASP A 26 -20.574 -1.839 10.676 1.00 0.00 C ATOM 438 OD1 ASP A 26 -21.284 -2.832 10.684 1.00 0.00 O ATOM 439 OD2 ASP A 26 -19.359 -1.798 10.775 1.00 0.00 O ATOM 0 H ASP A 26 -20.185 0.419 7.991 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.544 -1.153 8.888 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.602 0.322 10.748 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.109 -0.425 11.241 1.00 0.00 H new ATOM 444 N VAL A 27 -22.360 1.533 7.766 1.00 0.00 N ATOM 445 CA VAL A 27 -22.970 2.854 7.480 1.00 0.00 C ATOM 446 C VAL A 27 -24.320 2.695 6.770 1.00 0.00 C ATOM 447 O VAL A 27 -24.627 3.394 5.829 1.00 0.00 O ATOM 448 CB VAL A 27 -21.990 3.628 6.585 1.00 0.00 C ATOM 449 CG1 VAL A 27 -21.697 2.809 5.328 1.00 0.00 C ATOM 450 CG2 VAL A 27 -22.600 4.978 6.193 1.00 0.00 C ATOM 0 H VAL A 27 -21.845 1.117 6.990 1.00 0.00 H new ATOM 0 HA VAL A 27 -23.154 3.390 8.411 1.00 0.00 H new ATOM 0 HB VAL A 27 -21.062 3.802 7.130 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -21.002 3.356 4.691 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -21.255 1.854 5.611 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -22.625 2.632 4.784 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -21.901 5.523 5.558 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -23.530 4.813 5.650 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -22.803 5.560 7.092 1.00 0.00 H new ATOM 460 N ARG A 28 -25.083 1.762 7.252 1.00 0.00 N ATOM 461 CA ARG A 28 -26.425 1.487 6.671 1.00 0.00 C ATOM 462 C ARG A 28 -27.527 1.779 7.725 1.00 0.00 C ATOM 463 O ARG A 28 -27.920 0.895 8.454 1.00 0.00 O ATOM 464 CB ARG A 28 -26.476 -0.010 6.340 1.00 0.00 C ATOM 465 CG ARG A 28 -25.693 -0.282 5.056 1.00 0.00 C ATOM 466 CD ARG A 28 -25.151 -1.711 5.103 1.00 0.00 C ATOM 467 NE ARG A 28 -24.562 -2.054 3.780 1.00 0.00 N ATOM 468 CZ ARG A 28 -24.439 -3.308 3.442 1.00 0.00 C ATOM 469 NH1 ARG A 28 -23.492 -4.019 3.994 1.00 0.00 N ATOM 470 NH2 ARG A 28 -25.267 -3.812 2.569 1.00 0.00 N ATOM 0 H ARG A 28 -24.830 1.165 8.040 1.00 0.00 H new ATOM 0 HA ARG A 28 -26.589 2.109 5.791 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.056 -0.588 7.163 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.511 -0.331 6.221 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.337 -0.151 4.186 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.873 0.429 4.956 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -24.397 -1.801 5.885 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.951 -2.408 5.350 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.258 -1.317 3.144 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -22.865 -3.592 4.676 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -23.380 -5.001 3.743 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -25.997 -3.227 2.162 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -25.185 -4.791 2.294 1.00 0.00 H new ATOM 484 N PRO A 29 -28.000 3.020 7.798 1.00 0.00 N ATOM 485 CA PRO A 29 -29.045 3.383 8.770 1.00 0.00 C ATOM 486 C PRO A 29 -30.375 2.663 8.514 1.00 0.00 C ATOM 487 O PRO A 29 -31.113 2.388 9.437 1.00 0.00 O ATOM 488 CB PRO A 29 -29.237 4.903 8.595 1.00 0.00 C ATOM 489 CG PRO A 29 -28.231 5.381 7.507 1.00 0.00 C ATOM 490 CD PRO A 29 -27.523 4.132 6.958 1.00 0.00 C ATOM 0 HA PRO A 29 -28.743 3.094 9.777 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -30.261 5.128 8.296 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -29.059 5.423 9.536 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -28.751 5.910 6.708 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -27.508 6.077 7.932 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -27.770 3.968 5.909 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -26.440 4.235 7.018 1.00 0.00 H new ATOM 498 N TYR A 30 -30.660 2.375 7.276 1.00 0.00 N ATOM 499 CA TYR A 30 -31.940 1.676 6.970 1.00 0.00 C ATOM 500 C TYR A 30 -31.889 0.216 7.422 1.00 0.00 C ATOM 501 O TYR A 30 -31.081 -0.543 6.945 1.00 0.00 O ATOM 502 CB TYR A 30 -32.158 1.720 5.452 1.00 0.00 C ATOM 503 CG TYR A 30 -32.248 3.179 5.000 1.00 0.00 C ATOM 504 CD1 TYR A 30 -33.354 3.943 5.315 1.00 0.00 C ATOM 505 CD2 TYR A 30 -31.224 3.752 4.275 1.00 0.00 C ATOM 506 CE1 TYR A 30 -33.433 5.260 4.910 1.00 0.00 C ATOM 507 CE2 TYR A 30 -31.303 5.069 3.871 1.00 0.00 C ATOM 508 CZ TYR A 30 -32.408 5.833 4.186 1.00 0.00 C ATOM 509 OH TYR A 30 -32.488 7.149 3.779 1.00 0.00 O ATOM 0 H TYR A 30 -30.071 2.589 6.471 1.00 0.00 H new ATOM 0 HA TYR A 30 -32.754 2.172 7.500 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -31.337 1.218 4.940 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -33.072 1.188 5.188 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -34.163 3.507 5.882 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -30.353 3.165 4.022 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -34.304 5.847 5.162 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -30.494 5.505 3.304 1.00 0.00 H new ATOM 0 HH TYR A 30 -31.678 7.387 3.281 1.00 0.00 H new ATOM 519 N HIS A 31 -32.769 -0.143 8.337 1.00 0.00 N ATOM 520 CA HIS A 31 -32.790 -1.555 8.840 1.00 0.00 C ATOM 521 C HIS A 31 -34.184 -2.165 8.722 1.00 0.00 C ATOM 522 O HIS A 31 -35.174 -1.500 8.955 1.00 0.00 O ATOM 523 CB HIS A 31 -32.397 -1.545 10.325 1.00 0.00 C ATOM 524 CG HIS A 31 -31.000 -0.942 10.486 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.621 0.287 10.993 1.00 0.00 N flip ATOM 526 CD2 HIS A 31 -29.930 -1.517 10.176 1.00 0.00 C flip ATOM 527 CE1 HIS A 31 -29.268 0.387 10.956 1.00 0.00 C flip ATOM 528 NE2 HIS A 31 -28.922 -0.786 10.432 1.00 0.00 N flip ATOM 0 H HIS A 31 -33.465 0.477 8.751 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.096 -2.147 8.243 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -33.121 -0.967 10.899 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.413 -2.560 10.722 1.00 0.00 H new ATOM 0 HD1 HIS A 31 -31.257 1.005 11.340 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -29.872 -2.506 9.747 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -28.637 1.205 11.270 1.00 0.00 H new ATOM 536 N CYS A 32 -34.245 -3.428 8.362 1.00 0.00 N ATOM 537 CA CYS A 32 -35.579 -4.076 8.233 1.00 0.00 C ATOM 538 C CYS A 32 -36.260 -4.166 9.592 1.00 0.00 C ATOM 539 O CYS A 32 -35.604 -4.248 10.613 1.00 0.00 O ATOM 540 CB CYS A 32 -35.403 -5.506 7.690 1.00 0.00 C ATOM 541 SG CYS A 32 -36.807 -6.640 7.920 1.00 0.00 S ATOM 0 H CYS A 32 -33.442 -4.023 8.157 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.188 -3.478 7.555 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -35.187 -5.442 6.623 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -34.527 -5.946 8.166 1.00 0.00 H new ATOM 0 HG CYS A 32 -36.993 -7.327 6.832 1.00 0.00 H new ATOM 546 N THR A 33 -37.563 -4.149 9.585 1.00 0.00 N ATOM 547 CA THR A 33 -38.296 -4.235 10.871 1.00 0.00 C ATOM 548 C THR A 33 -38.323 -5.677 11.368 1.00 0.00 C ATOM 549 O THR A 33 -39.039 -6.009 12.291 1.00 0.00 O ATOM 550 CB THR A 33 -39.734 -3.756 10.641 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.611 -2.468 10.069 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.460 -3.516 11.975 1.00 0.00 C ATOM 0 H THR A 33 -38.145 -4.080 8.750 1.00 0.00 H new ATOM 0 HA THR A 33 -37.798 -3.615 11.617 1.00 0.00 H new ATOM 0 HB THR A 33 -40.273 -4.491 10.043 1.00 0.00 H new ATOM 0 HG1 THR A 33 -40.503 -2.101 9.894 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.477 -3.177 11.780 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.490 -4.445 12.545 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.928 -2.756 12.547 1.00 0.00 H new ATOM 560 N TYR A 34 -37.531 -6.507 10.740 1.00 0.00 N ATOM 561 CA TYR A 34 -37.482 -7.936 11.148 1.00 0.00 C ATOM 562 C TYR A 34 -36.057 -8.472 11.042 1.00 0.00 C ATOM 563 O TYR A 34 -35.430 -8.781 12.036 1.00 0.00 O ATOM 564 CB TYR A 34 -38.385 -8.748 10.203 1.00 0.00 C ATOM 565 CG TYR A 34 -39.821 -8.220 10.277 1.00 0.00 C ATOM 566 CD1 TYR A 34 -40.214 -7.149 9.500 1.00 0.00 C ATOM 567 CD2 TYR A 34 -40.746 -8.818 11.109 1.00 0.00 C ATOM 568 CE1 TYR A 34 -41.514 -6.685 9.552 1.00 0.00 C ATOM 569 CE2 TYR A 34 -42.045 -8.351 11.161 1.00 0.00 C ATOM 570 CZ TYR A 34 -42.438 -7.283 10.383 1.00 0.00 C ATOM 571 OH TYR A 34 -43.737 -6.820 10.433 1.00 0.00 O ATOM 0 H TYR A 34 -36.919 -6.255 9.964 1.00 0.00 H new ATOM 0 HA TYR A 34 -37.820 -8.025 12.180 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -38.014 -8.677 9.181 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -38.361 -9.802 10.479 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -39.500 -6.670 8.847 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -40.452 -9.656 11.723 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -41.809 -5.848 8.937 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -42.759 -8.827 11.817 1.00 0.00 H new ATOM 0 HH TYR A 34 -44.252 -7.358 11.070 1.00 0.00 H new ATOM 581 N CYS A 35 -35.573 -8.571 9.833 1.00 0.00 N ATOM 582 CA CYS A 35 -34.191 -9.085 9.632 1.00 0.00 C ATOM 583 C CYS A 35 -33.163 -8.158 10.253 1.00 0.00 C ATOM 584 O CYS A 35 -33.468 -7.044 10.630 1.00 0.00 O ATOM 585 CB CYS A 35 -33.893 -9.139 8.124 1.00 0.00 C ATOM 586 SG CYS A 35 -35.085 -9.943 7.051 1.00 0.00 S ATOM 0 H CYS A 35 -36.073 -8.319 8.981 1.00 0.00 H new ATOM 0 HA CYS A 35 -34.130 -10.069 10.098 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -33.767 -8.115 7.773 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -32.935 -9.641 7.992 1.00 0.00 H new ATOM 0 HG CYS A 35 -36.273 -9.475 7.295 1.00 0.00 H new ATOM 591 N ASN A 36 -31.956 -8.642 10.343 1.00 0.00 N ATOM 592 CA ASN A 36 -30.878 -7.818 10.928 1.00 0.00 C ATOM 593 C ASN A 36 -30.087 -7.177 9.798 1.00 0.00 C ATOM 594 O ASN A 36 -29.032 -6.612 10.005 1.00 0.00 O ATOM 595 CB ASN A 36 -29.945 -8.731 11.738 1.00 0.00 C ATOM 596 CG ASN A 36 -29.219 -7.900 12.799 1.00 0.00 C ATOM 597 OD1 ASN A 36 -29.326 -6.691 12.836 1.00 0.00 O ATOM 598 ND2 ASN A 36 -28.470 -8.510 13.677 1.00 0.00 N ATOM 0 H ASN A 36 -31.675 -9.573 10.035 1.00 0.00 H new ATOM 0 HA ASN A 36 -31.298 -7.047 11.574 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -30.519 -9.527 12.213 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -29.222 -9.210 11.077 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -27.978 -7.971 14.390 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -28.377 -9.525 13.650 1.00 0.00 H new ATOM 605 N PHE A 37 -30.631 -7.284 8.611 1.00 0.00 N ATOM 606 CA PHE A 37 -29.956 -6.701 7.429 1.00 0.00 C ATOM 607 C PHE A 37 -30.184 -5.201 7.365 1.00 0.00 C ATOM 608 O PHE A 37 -31.189 -4.702 7.849 1.00 0.00 O ATOM 609 CB PHE A 37 -30.553 -7.343 6.172 1.00 0.00 C ATOM 610 CG PHE A 37 -29.541 -7.259 5.031 1.00 0.00 C ATOM 611 CD1 PHE A 37 -28.483 -8.148 4.965 1.00 0.00 C ATOM 612 CD2 PHE A 37 -29.671 -6.295 4.048 1.00 0.00 C ATOM 613 CE1 PHE A 37 -27.572 -8.075 3.931 1.00 0.00 C ATOM 614 CE2 PHE A 37 -28.759 -6.223 3.015 1.00 0.00 C ATOM 615 CZ PHE A 37 -27.710 -7.112 2.958 1.00 0.00 C ATOM 0 H PHE A 37 -31.516 -7.753 8.417 1.00 0.00 H new ATOM 0 HA PHE A 37 -28.885 -6.889 7.498 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -30.810 -8.384 6.369 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -31.475 -6.834 5.893 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -28.369 -8.904 5.728 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -30.492 -5.594 4.089 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -26.750 -8.774 3.885 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -28.869 -5.468 2.250 1.00 0.00 H new ATOM 0 HZ PHE A 37 -26.996 -7.054 2.150 1.00 0.00 H new ATOM 625 N SER A 38 -29.251 -4.508 6.763 1.00 0.00 N ATOM 626 CA SER A 38 -29.389 -3.043 6.653 1.00 0.00 C ATOM 627 C SER A 38 -28.996 -2.559 5.267 1.00 0.00 C ATOM 628 O SER A 38 -28.139 -3.135 4.626 1.00 0.00 O ATOM 629 CB SER A 38 -28.466 -2.401 7.687 1.00 0.00 C ATOM 630 OG SER A 38 -28.979 -1.091 7.838 1.00 0.00 O ATOM 0 H SER A 38 -28.406 -4.900 6.347 1.00 0.00 H new ATOM 0 HA SER A 38 -30.429 -2.767 6.828 1.00 0.00 H new ATOM 0 HB2 SER A 38 -28.482 -2.947 8.630 1.00 0.00 H new ATOM 0 HB3 SER A 38 -27.431 -2.387 7.344 1.00 0.00 H new ATOM 0 HG SER A 38 -28.506 -0.636 8.566 1.00 0.00 H new ATOM 636 N PHE A 39 -29.640 -1.502 4.835 1.00 0.00 N ATOM 637 CA PHE A 39 -29.337 -0.944 3.494 1.00 0.00 C ATOM 638 C PHE A 39 -28.786 0.474 3.593 1.00 0.00 C ATOM 639 O PHE A 39 -28.977 1.155 4.582 1.00 0.00 O ATOM 640 CB PHE A 39 -30.644 -0.913 2.704 1.00 0.00 C ATOM 641 CG PHE A 39 -31.426 -2.198 2.994 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.168 -2.322 4.158 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.394 -3.255 2.103 1.00 0.00 C ATOM 644 CE1 PHE A 39 -32.864 -3.485 4.421 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.092 -4.415 2.368 1.00 0.00 C ATOM 646 CZ PHE A 39 -32.827 -4.530 3.526 1.00 0.00 C ATOM 0 H PHE A 39 -30.362 -1.006 5.358 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.584 -1.563 3.007 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -31.234 -0.041 2.985 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -30.438 -0.829 1.637 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.202 -1.505 4.863 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -30.818 -3.172 1.193 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -33.439 -3.575 5.331 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -32.062 -5.235 1.665 1.00 0.00 H new ATOM 0 HZ PHE A 39 -33.374 -5.438 3.732 1.00 0.00 H new ATOM 656 N LYS A 40 -28.108 0.885 2.559 1.00 0.00 N ATOM 657 CA LYS A 40 -27.524 2.247 2.548 1.00 0.00 C ATOM 658 C LYS A 40 -28.507 3.264 1.972 1.00 0.00 C ATOM 659 O LYS A 40 -28.354 4.453 2.175 1.00 0.00 O ATOM 660 CB LYS A 40 -26.271 2.193 1.656 1.00 0.00 C ATOM 661 CG LYS A 40 -25.668 3.598 1.484 1.00 0.00 C ATOM 662 CD LYS A 40 -25.377 4.194 2.858 1.00 0.00 C ATOM 663 CE LYS A 40 -24.265 5.237 2.729 1.00 0.00 C ATOM 664 NZ LYS A 40 -24.313 5.888 1.389 1.00 0.00 N ATOM 0 H LYS A 40 -27.934 0.332 1.720 1.00 0.00 H new ATOM 0 HA LYS A 40 -27.284 2.556 3.565 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -25.531 1.526 2.098 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -26.530 1.780 0.681 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -24.751 3.543 0.897 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -26.359 4.238 0.936 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -26.277 4.653 3.266 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -25.077 3.409 3.552 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -24.372 5.990 3.510 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -23.295 4.763 2.875 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -23.819 6.802 1.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -23.850 5.275 0.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -25.304 6.042 1.113 1.00 0.00 H new ATOM 678 N THR A 41 -29.499 2.778 1.263 1.00 0.00 N ATOM 679 CA THR A 41 -30.499 3.710 0.666 1.00 0.00 C ATOM 680 C THR A 41 -31.924 3.233 0.915 1.00 0.00 C ATOM 681 O THR A 41 -32.166 2.060 1.128 1.00 0.00 O ATOM 682 CB THR A 41 -30.262 3.765 -0.845 1.00 0.00 C ATOM 683 OG1 THR A 41 -30.589 2.475 -1.324 1.00 0.00 O ATOM 684 CG2 THR A 41 -28.766 3.924 -1.156 1.00 0.00 C ATOM 0 H THR A 41 -29.656 1.788 1.075 1.00 0.00 H new ATOM 0 HA THR A 41 -30.379 4.691 1.127 1.00 0.00 H new ATOM 0 HB THR A 41 -30.833 4.586 -1.279 1.00 0.00 H new ATOM 0 HG1 THR A 41 -30.459 2.444 -2.295 1.00 0.00 H new ATOM 0 HG21 THR A 41 -28.621 3.961 -2.236 1.00 0.00 H new ATOM 0 HG22 THR A 41 -28.397 4.847 -0.709 1.00 0.00 H new ATOM 0 HG23 THR A 41 -28.217 3.077 -0.745 1.00 0.00 H new ATOM 692 N LYS A 42 -32.842 4.160 0.883 1.00 0.00 N ATOM 693 CA LYS A 42 -34.255 3.802 1.114 1.00 0.00 C ATOM 694 C LYS A 42 -34.807 2.982 -0.047 1.00 0.00 C ATOM 695 O LYS A 42 -35.729 2.210 0.120 1.00 0.00 O ATOM 696 CB LYS A 42 -35.067 5.097 1.231 1.00 0.00 C ATOM 697 CG LYS A 42 -36.557 4.753 1.276 1.00 0.00 C ATOM 698 CD LYS A 42 -37.305 5.845 2.042 1.00 0.00 C ATOM 699 CE LYS A 42 -38.794 5.501 2.078 1.00 0.00 C ATOM 700 NZ LYS A 42 -39.573 6.630 2.658 1.00 0.00 N ATOM 0 H LYS A 42 -32.667 5.149 0.706 1.00 0.00 H new ATOM 0 HA LYS A 42 -34.326 3.207 2.025 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -34.780 5.641 2.131 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -34.857 5.750 0.384 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -36.953 4.667 0.264 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -36.705 3.787 1.760 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -36.914 5.928 3.056 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -37.154 6.812 1.562 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -39.149 5.286 1.070 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -38.951 4.600 2.670 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -40.583 6.382 2.676 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -39.245 6.816 3.627 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -39.436 7.481 2.076 1.00 0.00 H new ATOM 714 N GLY A 43 -34.236 3.169 -1.205 1.00 0.00 N ATOM 715 CA GLY A 43 -34.720 2.404 -2.387 1.00 0.00 C ATOM 716 C GLY A 43 -34.723 0.907 -2.079 1.00 0.00 C ATOM 717 O GLY A 43 -35.756 0.266 -2.101 1.00 0.00 O ATOM 0 H GLY A 43 -33.464 3.811 -1.383 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -35.725 2.730 -2.654 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -34.081 2.605 -3.247 1.00 0.00 H new ATOM 721 N ASN A 44 -33.564 0.381 -1.796 1.00 0.00 N ATOM 722 CA ASN A 44 -33.473 -1.060 -1.484 1.00 0.00 C ATOM 723 C ASN A 44 -34.432 -1.435 -0.357 1.00 0.00 C ATOM 724 O ASN A 44 -35.102 -2.446 -0.418 1.00 0.00 O ATOM 725 CB ASN A 44 -32.038 -1.364 -1.039 1.00 0.00 C ATOM 726 CG ASN A 44 -31.089 -1.216 -2.231 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.490 -1.594 -3.414 1.00 0.00 O flip ATOM 728 ND2 ASN A 44 -29.972 -0.756 -2.096 1.00 0.00 N flip ATOM 0 H ASN A 44 -32.681 0.891 -1.769 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.740 -1.636 -2.370 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.743 -0.685 -0.239 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -31.978 -2.375 -0.636 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.651 -0.458 -1.175 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.356 -0.668 -2.904 1.00 0.00 H new ATOM 735 N LEU A 45 -34.476 -0.617 0.657 1.00 0.00 N ATOM 736 CA LEU A 45 -35.385 -0.917 1.792 1.00 0.00 C ATOM 737 C LEU A 45 -36.793 -1.188 1.273 1.00 0.00 C ATOM 738 O LEU A 45 -37.383 -2.207 1.571 1.00 0.00 O ATOM 739 CB LEU A 45 -35.407 0.321 2.727 1.00 0.00 C ATOM 740 CG LEU A 45 -36.166 0.032 4.055 1.00 0.00 C ATOM 741 CD1 LEU A 45 -37.681 -0.145 3.789 1.00 0.00 C ATOM 742 CD2 LEU A 45 -35.582 -1.221 4.746 1.00 0.00 C ATOM 0 H LEU A 45 -33.927 0.238 0.747 1.00 0.00 H new ATOM 0 HA LEU A 45 -35.036 -1.798 2.330 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -34.384 0.624 2.952 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -35.881 1.156 2.212 1.00 0.00 H new ATOM 0 HG LEU A 45 -36.036 0.885 4.721 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -38.194 -0.346 4.729 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -38.081 0.766 3.345 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.835 -0.980 3.105 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -36.123 -1.410 5.673 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.683 -2.082 4.085 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -34.528 -1.056 4.968 1.00 0.00 H new ATOM 754 N THR A 46 -37.301 -0.270 0.498 1.00 0.00 N ATOM 755 CA THR A 46 -38.666 -0.451 -0.051 1.00 0.00 C ATOM 756 C THR A 46 -38.766 -1.743 -0.854 1.00 0.00 C ATOM 757 O THR A 46 -39.787 -2.400 -0.849 1.00 0.00 O ATOM 758 CB THR A 46 -38.970 0.729 -0.979 1.00 0.00 C ATOM 759 OG1 THR A 46 -38.762 1.886 -0.194 1.00 0.00 O ATOM 760 CG2 THR A 46 -40.461 0.770 -1.341 1.00 0.00 C ATOM 0 H THR A 46 -36.830 0.592 0.224 1.00 0.00 H new ATOM 0 HA THR A 46 -39.377 -0.500 0.774 1.00 0.00 H new ATOM 0 HB THR A 46 -38.361 0.656 -1.880 1.00 0.00 H new ATOM 0 HG1 THR A 46 -38.940 2.684 -0.734 1.00 0.00 H new ATOM 0 HG21 THR A 46 -40.652 1.616 -2.001 1.00 0.00 H new ATOM 0 HG22 THR A 46 -40.738 -0.155 -1.848 1.00 0.00 H new ATOM 0 HG23 THR A 46 -41.053 0.877 -0.432 1.00 0.00 H new ATOM 768 N LYS A 47 -37.702 -2.085 -1.529 1.00 0.00 N ATOM 769 CA LYS A 47 -37.723 -3.333 -2.336 1.00 0.00 C ATOM 770 C LYS A 47 -37.773 -4.566 -1.437 1.00 0.00 C ATOM 771 O LYS A 47 -38.426 -5.540 -1.755 1.00 0.00 O ATOM 772 CB LYS A 47 -36.444 -3.385 -3.186 1.00 0.00 C ATOM 773 CG LYS A 47 -36.475 -2.242 -4.206 1.00 0.00 C ATOM 774 CD LYS A 47 -35.201 -2.285 -5.058 1.00 0.00 C ATOM 775 CE LYS A 47 -34.766 -0.852 -5.383 1.00 0.00 C ATOM 776 NZ LYS A 47 -35.947 -0.013 -5.730 1.00 0.00 N ATOM 0 H LYS A 47 -36.829 -1.559 -1.555 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.611 -3.331 -2.968 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -35.564 -3.296 -2.548 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -36.371 -4.344 -3.698 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -37.355 -2.332 -4.843 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -36.550 -1.284 -3.692 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.408 -2.806 -4.522 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.383 -2.841 -5.978 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -34.245 -0.421 -4.528 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -34.061 -0.860 -6.214 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -35.669 0.707 -6.427 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -36.694 -0.614 -6.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -36.305 0.455 -4.873 1.00 0.00 H new ATOM 790 N HIS A 48 -37.082 -4.505 -0.329 1.00 0.00 N ATOM 791 CA HIS A 48 -37.087 -5.669 0.593 1.00 0.00 C ATOM 792 C HIS A 48 -38.445 -5.809 1.272 1.00 0.00 C ATOM 793 O HIS A 48 -38.876 -6.901 1.584 1.00 0.00 O ATOM 794 CB HIS A 48 -36.015 -5.448 1.671 1.00 0.00 C ATOM 795 CG HIS A 48 -36.087 -6.580 2.700 1.00 0.00 C ATOM 796 ND1 HIS A 48 -35.832 -7.809 2.457 1.00 0.00 N ATOM 797 CD2 HIS A 48 -36.406 -6.535 4.054 1.00 0.00 C ATOM 798 CE1 HIS A 48 -35.959 -8.522 3.512 1.00 0.00 C ATOM 799 NE2 HIS A 48 -36.315 -7.779 4.534 1.00 0.00 N ATOM 0 H HIS A 48 -36.522 -3.707 -0.028 1.00 0.00 H new ATOM 0 HA HIS A 48 -36.882 -6.575 0.023 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -35.025 -5.419 1.215 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -36.169 -4.486 2.161 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -35.563 -8.173 1.543 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -36.678 -5.654 4.616 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -35.796 -9.589 3.556 1.00 0.00 H new ATOM 807 N MET A 49 -39.095 -4.698 1.487 1.00 0.00 N ATOM 808 CA MET A 49 -40.424 -4.748 2.143 1.00 0.00 C ATOM 809 C MET A 49 -41.523 -4.993 1.116 1.00 0.00 C ATOM 810 O MET A 49 -42.592 -5.468 1.447 1.00 0.00 O ATOM 811 CB MET A 49 -40.679 -3.398 2.828 1.00 0.00 C ATOM 812 CG MET A 49 -39.769 -3.277 4.053 1.00 0.00 C ATOM 813 SD MET A 49 -40.018 -4.465 5.396 1.00 0.00 S ATOM 814 CE MET A 49 -40.591 -3.284 6.642 1.00 0.00 C ATOM 0 H MET A 49 -38.763 -3.766 1.238 1.00 0.00 H new ATOM 0 HA MET A 49 -40.434 -5.562 2.868 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.484 -2.581 2.133 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.724 -3.320 3.127 1.00 0.00 H new ATOM 0 HG2 MET A 49 -38.736 -3.362 3.715 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.888 -2.274 4.464 1.00 0.00 H new ATOM 0 HE1 MET A 49 -40.807 -3.812 7.571 1.00 0.00 H new ATOM 0 HE2 MET A 49 -39.816 -2.538 6.820 1.00 0.00 H new ATOM 0 HE3 MET A 49 -41.495 -2.790 6.286 1.00 0.00 H new ATOM 824 N LYS A 50 -41.240 -4.665 -0.117 1.00 0.00 N ATOM 825 CA LYS A 50 -42.258 -4.873 -1.177 1.00 0.00 C ATOM 826 C LYS A 50 -42.627 -6.347 -1.282 1.00 0.00 C ATOM 827 O LYS A 50 -43.783 -6.694 -1.419 1.00 0.00 O ATOM 828 CB LYS A 50 -41.663 -4.414 -2.518 1.00 0.00 C ATOM 829 CG LYS A 50 -42.777 -4.336 -3.564 1.00 0.00 C ATOM 830 CD LYS A 50 -42.155 -4.094 -4.941 1.00 0.00 C ATOM 831 CE LYS A 50 -43.225 -3.538 -5.885 1.00 0.00 C ATOM 832 NZ LYS A 50 -42.664 -3.341 -7.253 1.00 0.00 N ATOM 0 H LYS A 50 -40.355 -4.266 -0.430 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.154 -4.302 -0.932 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.187 -3.440 -2.404 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -40.890 -5.110 -2.844 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -43.353 -5.261 -3.569 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.469 -3.531 -3.317 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -41.324 -3.393 -4.860 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -41.749 -5.024 -5.339 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -44.072 -4.223 -5.928 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -43.601 -2.590 -5.500 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -43.403 -2.964 -7.880 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -41.871 -2.670 -7.210 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -42.327 -4.252 -7.624 1.00 0.00 H new ATOM 846 N SER A 51 -41.633 -7.192 -1.217 1.00 0.00 N ATOM 847 CA SER A 51 -41.905 -8.647 -1.311 1.00 0.00 C ATOM 848 C SER A 51 -42.772 -9.111 -0.146 1.00 0.00 C ATOM 849 O SER A 51 -42.958 -8.393 0.816 1.00 0.00 O ATOM 850 CB SER A 51 -40.564 -9.395 -1.258 1.00 0.00 C ATOM 851 OG SER A 51 -40.922 -10.760 -1.406 1.00 0.00 O ATOM 0 H SER A 51 -40.652 -6.936 -1.104 1.00 0.00 H new ATOM 0 HA SER A 51 -42.432 -8.852 -2.243 1.00 0.00 H new ATOM 0 HB2 SER A 51 -39.895 -9.070 -2.055 1.00 0.00 H new ATOM 0 HB3 SER A 51 -40.046 -9.219 -0.315 1.00 0.00 H new ATOM 0 HG SER A 51 -40.114 -11.314 -1.385 1.00 0.00 H new ATOM 857 N LYS A 52 -43.288 -10.304 -0.252 1.00 0.00 N ATOM 858 CA LYS A 52 -44.144 -10.827 0.841 1.00 0.00 C ATOM 859 C LYS A 52 -43.307 -11.535 1.900 1.00 0.00 C ATOM 860 O LYS A 52 -43.809 -12.355 2.642 1.00 0.00 O ATOM 861 CB LYS A 52 -45.137 -11.834 0.242 1.00 0.00 C ATOM 862 CG LYS A 52 -46.147 -11.087 -0.632 1.00 0.00 C ATOM 863 CD LYS A 52 -47.341 -10.664 0.227 1.00 0.00 C ATOM 864 CE LYS A 52 -48.337 -9.894 -0.644 1.00 0.00 C ATOM 865 NZ LYS A 52 -49.141 -10.834 -1.474 1.00 0.00 N ATOM 0 H LYS A 52 -43.154 -10.933 -1.043 1.00 0.00 H new ATOM 0 HA LYS A 52 -44.665 -9.993 1.310 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -44.605 -12.578 -0.351 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -45.654 -12.371 1.038 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -45.679 -10.211 -1.082 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -46.480 -11.726 -1.450 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -47.821 -11.541 0.662 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -47.006 -10.040 1.056 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -48.998 -9.301 -0.013 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -47.802 -9.197 -1.289 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -49.823 -10.296 -2.046 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -48.509 -11.370 -2.102 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -49.653 -11.493 -0.854 1.00 0.00 H new ATOM 879 N ALA A 53 -42.042 -11.207 1.951 1.00 0.00 N ATOM 880 CA ALA A 53 -41.162 -11.854 2.957 1.00 0.00 C ATOM 881 C ALA A 53 -41.851 -11.908 4.316 1.00 0.00 C ATOM 882 O ALA A 53 -42.381 -12.930 4.705 1.00 0.00 O ATOM 883 CB ALA A 53 -39.877 -11.022 3.084 1.00 0.00 C ATOM 0 H ALA A 53 -41.587 -10.525 1.344 1.00 0.00 H new ATOM 0 HA ALA A 53 -40.937 -12.871 2.637 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -39.217 -11.482 3.819 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -39.373 -10.982 2.119 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -40.128 -10.011 3.404 1.00 0.00 H new ATOM 889 N HIS A 54 -41.830 -10.806 5.016 1.00 0.00 N ATOM 890 CA HIS A 54 -42.478 -10.777 6.342 1.00 0.00 C ATOM 891 C HIS A 54 -43.057 -9.406 6.649 1.00 0.00 C ATOM 892 O HIS A 54 -42.394 -8.556 7.208 1.00 0.00 O ATOM 893 CB HIS A 54 -41.442 -11.135 7.410 1.00 0.00 C ATOM 894 CG HIS A 54 -40.037 -10.734 6.953 1.00 0.00 C ATOM 895 ND1 HIS A 54 -39.173 -11.551 6.489 1.00 0.00 N ATOM 896 CD2 HIS A 54 -39.376 -9.504 7.015 1.00 0.00 C ATOM 897 CE1 HIS A 54 -38.062 -10.969 6.268 1.00 0.00 C ATOM 898 NE2 HIS A 54 -38.128 -9.700 6.572 1.00 0.00 N ATOM 0 H HIS A 54 -41.392 -9.933 4.722 1.00 0.00 H new ATOM 0 HA HIS A 54 -43.295 -11.498 6.340 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -41.685 -10.629 8.344 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -41.473 -12.206 7.610 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -39.349 -12.541 6.318 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -39.794 -8.569 7.357 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -37.181 -11.460 5.880 1.00 0.00 H new ATOM 906 N SER A 55 -44.291 -9.226 6.269 1.00 0.00 N ATOM 907 CA SER A 55 -44.962 -7.926 6.517 1.00 0.00 C ATOM 908 C SER A 55 -46.398 -8.154 6.979 1.00 0.00 C ATOM 909 O SER A 55 -47.338 -7.843 6.275 1.00 0.00 O ATOM 910 CB SER A 55 -44.983 -7.133 5.204 1.00 0.00 C ATOM 911 OG SER A 55 -43.620 -7.084 4.807 1.00 0.00 O ATOM 0 H SER A 55 -44.863 -9.926 5.797 1.00 0.00 H new ATOM 0 HA SER A 55 -44.422 -7.380 7.290 1.00 0.00 H new ATOM 0 HB2 SER A 55 -45.600 -7.624 4.452 1.00 0.00 H new ATOM 0 HB3 SER A 55 -45.392 -6.133 5.349 1.00 0.00 H new ATOM 0 HG SER A 55 -43.542 -6.590 3.964 1.00 0.00 H new