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 138:sc= -1 USER MOD Set 1.2: A 35 CYS SG : rot 51:sc= 0.456 USER MOD Set 1.3: A 48 HIS : no HE2:sc= 0.0478 X(o=-2.8,f=-3.1) USER MOD Set 1.4: A 54 HIS : no HE2:sc= -2.3 K(o=-2.8,f=-6.8) USER MOD Set 2.1: A 31 HIS : no HD1:sc= -6.68! C(o=-12!,f=-11!) USER MOD Set 2.2: A 38 SER OG : rot 74:sc= -5.08! USER MOD Set 3.1: A 13 LYS NZ :NH3+ -130:sc= -1.72 (180deg=-3.59!) USER MOD Set 3.2: A 15 SER OG : rot 178:sc= -0.0666 USER MOD Set 4.1: A 4 CYS SG : rot 136:sc= -0.619! USER MOD Set 4.2: A 7 CYS SG : rot 118:sc= 0.387 USER MOD Set 4.3: A 20 HIS : no HE2:sc= -2.87! C(o=-5.1!,f=-5.5!) USER MOD Set 4.4: A 24 HIS : no HE2:sc= -2.05 K(o=-5.1,f=-7) USER MOD Single : A 2 TYR OH : rot 180:sc= 0 USER MOD Single : A 12 LYS NZ :NH3+ 158:sc= -0.035 (180deg=-0.368) 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 81:sc= -0.295 USER MOD Single : A 25 THR OG1 : rot -111:sc= -0.0789! 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 92:sc= 1.25 USER MOD Single : A 36 ASN : amide:sc= -0.268 X(o=-0.27,f=-0.25) USER MOD Single : A 40 LYS NZ :NH3+ -150:sc= -0.154 (180deg=-0.79) USER MOD Single : A 41 THR OG1 : rot 180:sc=0.000134 USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 ASN : amide:sc= -0.08 K(o=-0.08,f=-1.9!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0.00672 USER MOD Single : A 47 LYS NZ :NH3+ 171:sc= -1.03 (180deg=-1.38!) USER MOD Single : A 49 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -128:sc= -0.234 (180deg=-1.09) USER MOD Single : A 51 SER OG : rot 180:sc= 0 USER MOD Single : A 52 LYS NZ :NH3+ 157:sc= -0.17 (180deg=-0.939) USER MOD Single : A 55 SER OG : rot -161:sc= 0.229 USER MOD ----------------------------------------------------------------- ATOM 25 N TYR A 2 -11.416 -2.388 -9.674 1.00 0.00 N ATOM 26 CA TYR A 2 -12.473 -1.755 -8.851 1.00 0.00 C ATOM 27 C TYR A 2 -13.792 -2.505 -8.985 1.00 0.00 C ATOM 28 O TYR A 2 -14.839 -1.901 -9.119 1.00 0.00 O ATOM 29 CB TYR A 2 -12.676 -0.321 -9.346 1.00 0.00 C ATOM 30 CG TYR A 2 -11.367 0.460 -9.204 1.00 0.00 C ATOM 31 CD1 TYR A 2 -10.973 0.954 -7.976 1.00 0.00 C ATOM 32 CD2 TYR A 2 -10.565 0.686 -10.303 1.00 0.00 C ATOM 33 CE1 TYR A 2 -9.795 1.663 -7.851 1.00 0.00 C ATOM 34 CE2 TYR A 2 -9.387 1.395 -10.177 1.00 0.00 C ATOM 35 CZ TYR A 2 -8.993 1.889 -8.951 1.00 0.00 C ATOM 36 OH TYR A 2 -7.816 2.597 -8.826 1.00 0.00 O ATOM 0 HA TYR A 2 -12.165 -1.774 -7.806 1.00 0.00 H new ATOM 0 HB2 TYR A 2 -12.997 -0.327 -10.388 1.00 0.00 H new ATOM 0 HB3 TYR A 2 -13.465 0.165 -8.772 1.00 0.00 H new ATOM 0 HD1 TYR A 2 -11.591 0.784 -7.107 1.00 0.00 H new ATOM 0 HD2 TYR A 2 -10.861 0.305 -11.270 1.00 0.00 H new ATOM 0 HE1 TYR A 2 -9.499 2.044 -6.885 1.00 0.00 H new ATOM 0 HE2 TYR A 2 -8.769 1.564 -11.046 1.00 0.00 H new ATOM 0 HH TYR A 2 -7.378 2.660 -9.700 1.00 0.00 H new ATOM 46 N ILE A 3 -13.713 -3.810 -8.948 1.00 0.00 N ATOM 47 CA ILE A 3 -14.946 -4.632 -9.072 1.00 0.00 C ATOM 48 C ILE A 3 -15.306 -5.257 -7.728 1.00 0.00 C ATOM 49 O ILE A 3 -14.712 -6.237 -7.324 1.00 0.00 O ATOM 50 CB ILE A 3 -14.678 -5.753 -10.077 1.00 0.00 C ATOM 51 CG1 ILE A 3 -13.922 -5.198 -11.279 1.00 0.00 C ATOM 52 CG2 ILE A 3 -16.027 -6.307 -10.562 1.00 0.00 C ATOM 53 CD1 ILE A 3 -12.432 -5.508 -11.125 1.00 0.00 C ATOM 0 H ILE A 3 -12.848 -4.338 -8.837 1.00 0.00 H new ATOM 0 HA ILE A 3 -15.770 -3.999 -9.402 1.00 0.00 H new ATOM 0 HB ILE A 3 -14.086 -6.536 -9.602 1.00 0.00 H new ATOM 0 HG12 ILE A 3 -14.304 -5.640 -12.199 1.00 0.00 H new ATOM 0 HG13 ILE A 3 -14.076 -4.122 -11.355 1.00 0.00 H new ATOM 0 HG21 ILE A 3 -15.854 -7.108 -11.280 1.00 0.00 H new ATOM 0 HG22 ILE A 3 -16.587 -6.696 -9.712 1.00 0.00 H new ATOM 0 HG23 ILE A 3 -16.598 -5.510 -11.038 1.00 0.00 H new ATOM 0 HD11 ILE A 3 -11.888 -5.113 -11.983 1.00 0.00 H new ATOM 0 HD12 ILE A 3 -12.057 -5.045 -10.212 1.00 0.00 H new ATOM 0 HD13 ILE A 3 -12.289 -6.587 -11.070 1.00 0.00 H new ATOM 65 N CYS A 4 -16.272 -4.683 -7.051 1.00 0.00 N ATOM 66 CA CYS A 4 -16.659 -5.252 -5.737 1.00 0.00 C ATOM 67 C CYS A 4 -16.792 -6.764 -5.819 1.00 0.00 C ATOM 68 O CYS A 4 -17.515 -7.284 -6.640 1.00 0.00 O ATOM 69 CB CYS A 4 -18.006 -4.678 -5.304 1.00 0.00 C ATOM 70 SG CYS A 4 -18.927 -5.647 -4.096 1.00 0.00 S ATOM 0 H CYS A 4 -16.796 -3.861 -7.350 1.00 0.00 H new ATOM 0 HA CYS A 4 -15.882 -4.994 -5.017 1.00 0.00 H new ATOM 0 HB2 CYS A 4 -17.839 -3.683 -4.891 1.00 0.00 H new ATOM 0 HB3 CYS A 4 -18.628 -4.554 -6.191 1.00 0.00 H new ATOM 0 HG CYS A 4 -19.418 -4.856 -3.188 1.00 0.00 H new ATOM 75 N GLU A 5 -16.107 -7.436 -4.948 1.00 0.00 N ATOM 76 CA GLU A 5 -16.168 -8.916 -4.948 1.00 0.00 C ATOM 77 C GLU A 5 -17.545 -9.436 -4.531 1.00 0.00 C ATOM 78 O GLU A 5 -17.852 -10.593 -4.737 1.00 0.00 O ATOM 79 CB GLU A 5 -15.125 -9.440 -3.950 1.00 0.00 C ATOM 80 CG GLU A 5 -13.815 -8.676 -4.147 1.00 0.00 C ATOM 81 CD GLU A 5 -12.660 -9.491 -3.562 1.00 0.00 C ATOM 82 OE1 GLU A 5 -12.543 -9.467 -2.348 1.00 0.00 O ATOM 83 OE2 GLU A 5 -11.961 -10.089 -4.362 1.00 0.00 O ATOM 0 H GLU A 5 -15.506 -7.024 -4.234 1.00 0.00 H new ATOM 0 HA GLU A 5 -15.971 -9.265 -5.961 1.00 0.00 H new ATOM 0 HB2 GLU A 5 -15.485 -9.313 -2.929 1.00 0.00 H new ATOM 0 HB3 GLU A 5 -14.964 -10.507 -4.100 1.00 0.00 H new ATOM 0 HG2 GLU A 5 -13.644 -8.492 -5.208 1.00 0.00 H new ATOM 0 HG3 GLU A 5 -13.872 -7.703 -3.660 1.00 0.00 H new ATOM 90 N GLU A 6 -18.349 -8.578 -3.957 1.00 0.00 N ATOM 91 CA GLU A 6 -19.695 -9.023 -3.529 1.00 0.00 C ATOM 92 C GLU A 6 -20.750 -8.734 -4.596 1.00 0.00 C ATOM 93 O GLU A 6 -21.246 -9.635 -5.241 1.00 0.00 O ATOM 94 CB GLU A 6 -20.067 -8.269 -2.242 1.00 0.00 C ATOM 95 CG GLU A 6 -21.245 -8.977 -1.569 1.00 0.00 C ATOM 96 CD GLU A 6 -21.540 -8.304 -0.226 1.00 0.00 C ATOM 97 OE1 GLU A 6 -20.598 -7.758 0.324 1.00 0.00 O ATOM 98 OE2 GLU A 6 -22.691 -8.376 0.173 1.00 0.00 O ATOM 0 H GLU A 6 -18.129 -7.600 -3.771 1.00 0.00 H new ATOM 0 HA GLU A 6 -19.669 -10.100 -3.364 1.00 0.00 H new ATOM 0 HB2 GLU A 6 -19.213 -8.235 -1.566 1.00 0.00 H new ATOM 0 HB3 GLU A 6 -20.331 -7.237 -2.474 1.00 0.00 H new ATOM 0 HG2 GLU A 6 -22.125 -8.934 -2.211 1.00 0.00 H new ATOM 0 HG3 GLU A 6 -21.012 -10.031 -1.417 1.00 0.00 H new ATOM 105 N CYS A 7 -21.073 -7.481 -4.759 1.00 0.00 N ATOM 106 CA CYS A 7 -22.095 -7.118 -5.777 1.00 0.00 C ATOM 107 C CYS A 7 -21.533 -7.189 -7.196 1.00 0.00 C ATOM 108 O CYS A 7 -22.215 -7.610 -8.109 1.00 0.00 O ATOM 109 CB CYS A 7 -22.554 -5.676 -5.527 1.00 0.00 C ATOM 110 SG CYS A 7 -22.667 -5.114 -3.831 1.00 0.00 S ATOM 0 H CYS A 7 -20.677 -6.700 -4.236 1.00 0.00 H new ATOM 0 HA CYS A 7 -22.919 -7.826 -5.688 1.00 0.00 H new ATOM 0 HB2 CYS A 7 -21.870 -5.011 -6.054 1.00 0.00 H new ATOM 0 HB3 CYS A 7 -23.535 -5.553 -5.986 1.00 0.00 H new ATOM 0 HG CYS A 7 -21.845 -4.124 -3.646 1.00 0.00 H new ATOM 115 N GLY A 8 -20.301 -6.771 -7.357 1.00 0.00 N ATOM 116 CA GLY A 8 -19.691 -6.809 -8.719 1.00 0.00 C ATOM 117 C GLY A 8 -19.757 -5.422 -9.367 1.00 0.00 C ATOM 118 O GLY A 8 -19.575 -5.287 -10.561 1.00 0.00 O ATOM 0 H GLY A 8 -19.701 -6.411 -6.615 1.00 0.00 H new ATOM 0 HA2 GLY A 8 -18.654 -7.138 -8.652 1.00 0.00 H new ATOM 0 HA3 GLY A 8 -20.216 -7.534 -9.341 1.00 0.00 H new ATOM 122 N ILE A 9 -20.017 -4.416 -8.568 1.00 0.00 N ATOM 123 CA ILE A 9 -20.095 -3.047 -9.131 1.00 0.00 C ATOM 124 C ILE A 9 -18.792 -2.685 -9.839 1.00 0.00 C ATOM 125 O ILE A 9 -17.728 -2.796 -9.269 1.00 0.00 O ATOM 126 CB ILE A 9 -20.369 -2.050 -7.987 1.00 0.00 C ATOM 127 CG1 ILE A 9 -21.058 -0.813 -8.547 1.00 0.00 C ATOM 128 CG2 ILE A 9 -19.041 -1.607 -7.332 1.00 0.00 C ATOM 129 CD1 ILE A 9 -22.569 -1.049 -8.564 1.00 0.00 C ATOM 0 H ILE A 9 -20.176 -4.489 -7.563 1.00 0.00 H new ATOM 0 HA ILE A 9 -20.903 -3.003 -9.861 1.00 0.00 H new ATOM 0 HB ILE A 9 -21.001 -2.539 -7.246 1.00 0.00 H new ATOM 0 HG12 ILE A 9 -20.820 0.059 -7.938 1.00 0.00 H new ATOM 0 HG13 ILE A 9 -20.698 -0.605 -9.555 1.00 0.00 H new ATOM 0 HG21 ILE A 9 -19.250 -0.903 -6.526 1.00 0.00 H new ATOM 0 HG22 ILE A 9 -18.526 -2.479 -6.928 1.00 0.00 H new ATOM 0 HG23 ILE A 9 -18.409 -1.126 -8.079 1.00 0.00 H new ATOM 0 HD11 ILE A 9 -23.070 -0.168 -8.964 1.00 0.00 H new ATOM 0 HD12 ILE A 9 -22.796 -1.911 -9.191 1.00 0.00 H new ATOM 0 HD13 ILE A 9 -22.919 -1.237 -7.549 1.00 0.00 H new ATOM 141 N ARG A 10 -18.901 -2.258 -11.070 1.00 0.00 N ATOM 142 CA ARG A 10 -17.676 -1.886 -11.828 1.00 0.00 C ATOM 143 C ARG A 10 -17.488 -0.372 -11.871 1.00 0.00 C ATOM 144 O ARG A 10 -18.144 0.313 -12.632 1.00 0.00 O ATOM 145 CB ARG A 10 -17.827 -2.404 -13.267 1.00 0.00 C ATOM 146 CG ARG A 10 -16.483 -2.283 -13.995 1.00 0.00 C ATOM 147 CD ARG A 10 -16.526 -3.129 -15.268 1.00 0.00 C ATOM 148 NE ARG A 10 -15.853 -2.383 -16.368 1.00 0.00 N ATOM 149 CZ ARG A 10 -16.113 -2.699 -17.608 1.00 0.00 C ATOM 150 NH1 ARG A 10 -17.257 -2.341 -18.123 1.00 0.00 N ATOM 151 NH2 ARG A 10 -15.219 -3.361 -18.291 1.00 0.00 N ATOM 0 H ARG A 10 -19.779 -2.152 -11.578 1.00 0.00 H new ATOM 0 HA ARG A 10 -16.809 -2.325 -11.334 1.00 0.00 H new ATOM 0 HB2 ARG A 10 -18.156 -3.443 -13.259 1.00 0.00 H new ATOM 0 HB3 ARG A 10 -18.591 -1.832 -13.793 1.00 0.00 H new ATOM 0 HG2 ARG A 10 -16.282 -1.241 -14.243 1.00 0.00 H new ATOM 0 HG3 ARG A 10 -15.673 -2.619 -13.347 1.00 0.00 H new ATOM 0 HD2 ARG A 10 -16.029 -4.085 -15.102 1.00 0.00 H new ATOM 0 HD3 ARG A 10 -17.558 -3.349 -15.539 1.00 0.00 H new ATOM 0 HE ARG A 10 -15.196 -1.633 -16.155 1.00 0.00 H new ATOM 0 HH11 ARG A 10 -17.931 -1.823 -17.559 1.00 0.00 H new ATOM 0 HH12 ARG A 10 -17.478 -2.579 -19.090 1.00 0.00 H new ATOM 0 HH21 ARG A 10 -14.335 -3.623 -17.855 1.00 0.00 H new ATOM 0 HH22 ARG A 10 -15.405 -3.617 -19.261 1.00 0.00 H new ATOM 178 N LYS A 12 -14.558 2.199 -12.515 1.00 0.00 N ATOM 179 CA LYS A 12 -13.149 2.482 -12.877 1.00 0.00 C ATOM 180 C LYS A 12 -12.533 3.569 -11.995 1.00 0.00 C ATOM 181 O LYS A 12 -11.332 3.755 -12.002 1.00 0.00 O ATOM 182 CB LYS A 12 -13.118 2.963 -14.334 1.00 0.00 C ATOM 183 CG LYS A 12 -13.715 1.880 -15.234 1.00 0.00 C ATOM 184 CD LYS A 12 -13.241 2.105 -16.671 1.00 0.00 C ATOM 185 CE LYS A 12 -14.142 1.320 -17.626 1.00 0.00 C ATOM 186 NZ LYS A 12 -15.490 1.951 -17.707 1.00 0.00 N ATOM 0 HA LYS A 12 -12.571 1.569 -12.736 1.00 0.00 H new ATOM 0 HB2 LYS A 12 -13.683 3.889 -14.436 1.00 0.00 H new ATOM 0 HB3 LYS A 12 -12.093 3.180 -14.636 1.00 0.00 H new ATOM 0 HG2 LYS A 12 -13.409 0.893 -14.888 1.00 0.00 H new ATOM 0 HG3 LYS A 12 -14.804 1.911 -15.188 1.00 0.00 H new ATOM 0 HD2 LYS A 12 -13.271 3.167 -16.914 1.00 0.00 H new ATOM 0 HD3 LYS A 12 -12.206 1.782 -16.780 1.00 0.00 H new ATOM 0 HE2 LYS A 12 -13.690 1.286 -18.617 1.00 0.00 H new ATOM 0 HE3 LYS A 12 -14.236 0.290 -17.283 1.00 0.00 H new ATOM 0 HZ1 LYS A 12 -15.954 1.665 -18.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 12 -16.067 1.642 -16.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 12 -15.391 2.986 -17.686 1.00 0.00 H new ATOM 200 N LYS A 13 -13.360 4.265 -11.249 1.00 0.00 N ATOM 201 CA LYS A 13 -12.821 5.344 -10.366 1.00 0.00 C ATOM 202 C LYS A 13 -12.778 4.891 -8.879 1.00 0.00 C ATOM 203 O LYS A 13 -13.676 4.210 -8.427 1.00 0.00 O ATOM 204 CB LYS A 13 -13.764 6.551 -10.476 1.00 0.00 C ATOM 205 CG LYS A 13 -13.765 7.055 -11.921 1.00 0.00 C ATOM 206 CD LYS A 13 -14.896 8.069 -12.101 1.00 0.00 C ATOM 207 CE LYS A 13 -14.691 9.231 -11.127 1.00 0.00 C ATOM 208 NZ LYS A 13 -15.326 8.929 -9.814 1.00 0.00 N ATOM 0 H LYS A 13 -14.371 4.134 -11.214 1.00 0.00 H new ATOM 0 HA LYS A 13 -11.806 5.587 -10.681 1.00 0.00 H new ATOM 0 HB2 LYS A 13 -14.773 6.269 -10.175 1.00 0.00 H new ATOM 0 HB3 LYS A 13 -13.441 7.344 -9.801 1.00 0.00 H new ATOM 0 HG2 LYS A 13 -12.806 7.516 -12.158 1.00 0.00 H new ATOM 0 HG3 LYS A 13 -13.896 6.220 -12.610 1.00 0.00 H new ATOM 0 HD2 LYS A 13 -14.910 8.437 -13.127 1.00 0.00 H new ATOM 0 HD3 LYS A 13 -15.860 7.593 -11.920 1.00 0.00 H new ATOM 0 HE2 LYS A 13 -13.625 9.414 -10.989 1.00 0.00 H new ATOM 0 HE3 LYS A 13 -15.119 10.143 -11.544 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 -15.924 9.730 -9.525 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 -15.911 8.073 -9.900 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 -14.587 8.773 -9.099 1.00 0.00 H new ATOM 222 N PRO A 14 -11.727 5.277 -8.134 1.00 0.00 N ATOM 223 CA PRO A 14 -11.616 4.891 -6.719 1.00 0.00 C ATOM 224 C PRO A 14 -12.750 5.483 -5.891 1.00 0.00 C ATOM 225 O PRO A 14 -13.591 4.765 -5.399 1.00 0.00 O ATOM 226 CB PRO A 14 -10.282 5.497 -6.241 1.00 0.00 C ATOM 227 CG PRO A 14 -9.724 6.365 -7.404 1.00 0.00 C ATOM 228 CD PRO A 14 -10.598 6.092 -8.635 1.00 0.00 C ATOM 0 HA PRO A 14 -11.664 3.808 -6.606 1.00 0.00 H new ATOM 0 HB2 PRO A 14 -10.434 6.103 -5.348 1.00 0.00 H new ATOM 0 HB3 PRO A 14 -9.576 4.710 -5.976 1.00 0.00 H new ATOM 0 HG2 PRO A 14 -9.750 7.423 -7.141 1.00 0.00 H new ATOM 0 HG3 PRO A 14 -8.683 6.112 -7.607 1.00 0.00 H new ATOM 0 HD2 PRO A 14 -10.951 7.022 -9.082 1.00 0.00 H new ATOM 0 HD3 PRO A 14 -10.039 5.560 -9.405 1.00 0.00 H new ATOM 236 N SER A 15 -12.742 6.792 -5.756 1.00 0.00 N ATOM 237 CA SER A 15 -13.810 7.473 -4.963 1.00 0.00 C ATOM 238 C SER A 15 -15.143 6.744 -5.084 1.00 0.00 C ATOM 239 O SER A 15 -15.855 6.578 -4.111 1.00 0.00 O ATOM 240 CB SER A 15 -13.979 8.901 -5.503 1.00 0.00 C ATOM 241 OG SER A 15 -14.231 8.722 -6.889 1.00 0.00 O ATOM 0 H SER A 15 -12.042 7.413 -6.161 1.00 0.00 H new ATOM 0 HA SER A 15 -13.515 7.478 -3.914 1.00 0.00 H new ATOM 0 HB2 SER A 15 -14.804 9.417 -5.012 1.00 0.00 H new ATOM 0 HB3 SER A 15 -13.083 9.499 -5.335 1.00 0.00 H new ATOM 0 HG SER A 15 -14.386 9.594 -7.309 1.00 0.00 H new ATOM 247 N MET A 16 -15.456 6.316 -6.275 1.00 0.00 N ATOM 248 CA MET A 16 -16.735 5.597 -6.470 1.00 0.00 C ATOM 249 C MET A 16 -16.678 4.235 -5.790 1.00 0.00 C ATOM 250 O MET A 16 -17.533 3.903 -4.993 1.00 0.00 O ATOM 251 CB MET A 16 -16.959 5.396 -7.972 1.00 0.00 C ATOM 252 CG MET A 16 -17.505 6.687 -8.579 1.00 0.00 C ATOM 253 SD MET A 16 -17.856 6.685 -10.354 1.00 0.00 S ATOM 254 CE MET A 16 -19.154 7.948 -10.331 1.00 0.00 C ATOM 0 H MET A 16 -14.885 6.434 -7.112 1.00 0.00 H new ATOM 0 HA MET A 16 -17.549 6.178 -6.036 1.00 0.00 H new ATOM 0 HB2 MET A 16 -16.023 5.120 -8.457 1.00 0.00 H new ATOM 0 HB3 MET A 16 -17.659 4.577 -8.141 1.00 0.00 H new ATOM 0 HG2 MET A 16 -18.425 6.944 -8.053 1.00 0.00 H new ATOM 0 HG3 MET A 16 -16.789 7.484 -8.378 1.00 0.00 H new ATOM 0 HE1 MET A 16 -19.522 8.110 -11.344 1.00 0.00 H new ATOM 0 HE2 MET A 16 -19.975 7.615 -9.695 1.00 0.00 H new ATOM 0 HE3 MET A 16 -18.747 8.881 -9.940 1.00 0.00 H new ATOM 264 N LEU A 17 -15.668 3.464 -6.114 1.00 0.00 N ATOM 265 CA LEU A 17 -15.554 2.129 -5.486 1.00 0.00 C ATOM 266 C LEU A 17 -15.248 2.308 -4.004 1.00 0.00 C ATOM 267 O LEU A 17 -15.981 1.849 -3.155 1.00 0.00 O ATOM 268 CB LEU A 17 -14.394 1.366 -6.158 1.00 0.00 C ATOM 269 CG LEU A 17 -14.520 -0.172 -5.933 1.00 0.00 C ATOM 270 CD1 LEU A 17 -14.631 -0.486 -4.437 1.00 0.00 C ATOM 271 CD2 LEU A 17 -15.753 -0.737 -6.672 1.00 0.00 C ATOM 0 H LEU A 17 -14.932 3.705 -6.778 1.00 0.00 H new ATOM 0 HA LEU A 17 -16.483 1.572 -5.605 1.00 0.00 H new ATOM 0 HB2 LEU A 17 -14.387 1.580 -7.227 1.00 0.00 H new ATOM 0 HB3 LEU A 17 -13.444 1.718 -5.756 1.00 0.00 H new ATOM 0 HG LEU A 17 -13.623 -0.644 -6.334 1.00 0.00 H new ATOM 0 HD11 LEU A 17 -14.718 -1.563 -4.297 1.00 0.00 H new ATOM 0 HD12 LEU A 17 -13.741 -0.124 -3.922 1.00 0.00 H new ATOM 0 HD13 LEU A 17 -15.513 0.006 -4.026 1.00 0.00 H new ATOM 0 HD21 LEU A 17 -15.820 -1.811 -6.500 1.00 0.00 H new ATOM 0 HD22 LEU A 17 -16.655 -0.253 -6.298 1.00 0.00 H new ATOM 0 HD23 LEU A 17 -15.656 -0.546 -7.741 1.00 0.00 H new ATOM 283 N LYS A 18 -14.151 2.983 -3.735 1.00 0.00 N ATOM 284 CA LYS A 18 -13.744 3.228 -2.323 1.00 0.00 C ATOM 285 C LYS A 18 -14.966 3.429 -1.432 1.00 0.00 C ATOM 286 O LYS A 18 -15.054 2.877 -0.356 1.00 0.00 O ATOM 287 CB LYS A 18 -12.893 4.509 -2.289 1.00 0.00 C ATOM 288 CG LYS A 18 -12.295 4.696 -0.886 1.00 0.00 C ATOM 289 CD LYS A 18 -11.303 3.564 -0.587 1.00 0.00 C ATOM 290 CE LYS A 18 -10.076 4.152 0.111 1.00 0.00 C ATOM 291 NZ LYS A 18 -9.244 3.068 0.708 1.00 0.00 N ATOM 0 H LYS A 18 -13.524 3.373 -4.438 1.00 0.00 H new ATOM 0 HA LYS A 18 -13.184 2.368 -1.956 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -12.096 4.447 -3.030 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -13.506 5.371 -2.552 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -11.791 5.660 -0.822 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -13.090 4.702 -0.140 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -11.771 2.810 0.046 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -11.009 3.067 -1.511 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -9.482 4.722 -0.604 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -10.391 4.847 0.889 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -8.415 3.485 1.178 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -9.808 2.541 1.405 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -8.927 2.421 -0.042 1.00 0.00 H new ATOM 305 N LYS A 19 -15.886 4.224 -1.891 1.00 0.00 N ATOM 306 CA LYS A 19 -17.091 4.457 -1.082 1.00 0.00 C ATOM 307 C LYS A 19 -17.982 3.222 -1.109 1.00 0.00 C ATOM 308 O LYS A 19 -18.518 2.810 -0.097 1.00 0.00 O ATOM 309 CB LYS A 19 -17.863 5.642 -1.685 1.00 0.00 C ATOM 310 CG LYS A 19 -18.873 6.158 -0.656 1.00 0.00 C ATOM 311 CD LYS A 19 -20.029 6.848 -1.385 1.00 0.00 C ATOM 312 CE LYS A 19 -19.483 8.027 -2.196 1.00 0.00 C ATOM 313 NZ LYS A 19 -20.547 9.048 -2.414 1.00 0.00 N ATOM 0 H LYS A 19 -15.850 4.715 -2.784 1.00 0.00 H new ATOM 0 HA LYS A 19 -16.804 4.670 -0.052 1.00 0.00 H new ATOM 0 HB2 LYS A 19 -17.172 6.437 -1.965 1.00 0.00 H new ATOM 0 HB3 LYS A 19 -18.378 5.332 -2.594 1.00 0.00 H new ATOM 0 HG2 LYS A 19 -19.250 5.332 -0.053 1.00 0.00 H new ATOM 0 HG3 LYS A 19 -18.389 6.857 0.027 1.00 0.00 H new ATOM 0 HD2 LYS A 19 -20.533 6.141 -2.044 1.00 0.00 H new ATOM 0 HD3 LYS A 19 -20.770 7.198 -0.667 1.00 0.00 H new ATOM 0 HE2 LYS A 19 -18.640 8.478 -1.672 1.00 0.00 H new ATOM 0 HE3 LYS A 19 -19.108 7.673 -3.156 1.00 0.00 H new ATOM 0 HZ1 LYS A 19 -20.160 9.840 -2.965 1.00 0.00 H new ATOM 0 HZ2 LYS A 19 -21.339 8.619 -2.934 1.00 0.00 H new ATOM 0 HZ3 LYS A 19 -20.885 9.398 -1.495 1.00 0.00 H new ATOM 327 N HIS A 20 -18.099 2.634 -2.271 1.00 0.00 N ATOM 328 CA HIS A 20 -18.944 1.427 -2.398 1.00 0.00 C ATOM 329 C HIS A 20 -18.483 0.341 -1.443 1.00 0.00 C ATOM 330 O HIS A 20 -19.266 -0.194 -0.683 1.00 0.00 O ATOM 331 CB HIS A 20 -18.815 0.884 -3.822 1.00 0.00 C ATOM 332 CG HIS A 20 -19.634 -0.384 -3.939 1.00 0.00 C ATOM 333 ND1 HIS A 20 -20.716 -0.516 -4.605 1.00 0.00 N ATOM 334 CD2 HIS A 20 -19.397 -1.614 -3.371 1.00 0.00 C ATOM 335 CE1 HIS A 20 -21.169 -1.707 -4.498 1.00 0.00 C ATOM 336 NE2 HIS A 20 -20.383 -2.431 -3.736 1.00 0.00 N ATOM 0 H HIS A 20 -17.645 2.942 -3.131 1.00 0.00 H new ATOM 0 HA HIS A 20 -19.974 1.700 -2.166 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -19.163 1.625 -4.541 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -17.770 0.681 -4.055 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -21.158 0.226 -5.147 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -18.559 -1.872 -2.740 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -22.072 -2.067 -4.969 1.00 0.00 H new ATOM 344 N ILE A 21 -17.214 0.031 -1.496 1.00 0.00 N ATOM 345 CA ILE A 21 -16.700 -1.026 -0.591 1.00 0.00 C ATOM 346 C ILE A 21 -16.905 -0.638 0.870 1.00 0.00 C ATOM 347 O ILE A 21 -17.109 -1.490 1.714 1.00 0.00 O ATOM 348 CB ILE A 21 -15.204 -1.262 -0.869 1.00 0.00 C ATOM 349 CG1 ILE A 21 -14.853 -2.705 -0.531 1.00 0.00 C ATOM 350 CG2 ILE A 21 -14.354 -0.345 0.025 1.00 0.00 C ATOM 351 CD1 ILE A 21 -15.180 -3.598 -1.729 1.00 0.00 C ATOM 0 H ILE A 21 -16.526 0.458 -2.116 1.00 0.00 H new ATOM 0 HA ILE A 21 -17.254 -1.945 -0.780 1.00 0.00 H new ATOM 0 HB ILE A 21 -15.003 -1.051 -1.919 1.00 0.00 H new ATOM 0 HG12 ILE A 21 -13.795 -2.785 -0.281 1.00 0.00 H new ATOM 0 HG13 ILE A 21 -15.413 -3.032 0.345 1.00 0.00 H new ATOM 0 HG21 ILE A 21 -13.297 -0.518 -0.177 1.00 0.00 H new ATOM 0 HG22 ILE A 21 -14.598 0.696 -0.185 1.00 0.00 H new ATOM 0 HG23 ILE A 21 -14.563 -0.562 1.072 1.00 0.00 H new ATOM 0 HD11 ILE A 21 -14.930 -4.632 -1.491 1.00 0.00 H new ATOM 0 HD12 ILE A 21 -16.243 -3.525 -1.958 1.00 0.00 H new ATOM 0 HD13 ILE A 21 -14.600 -3.274 -2.593 1.00 0.00 H new ATOM 363 N ARG A 22 -16.863 0.639 1.148 1.00 0.00 N ATOM 364 CA ARG A 22 -17.055 1.075 2.551 1.00 0.00 C ATOM 365 C ARG A 22 -18.515 0.951 2.948 1.00 0.00 C ATOM 366 O ARG A 22 -18.841 0.949 4.110 1.00 0.00 O ATOM 367 CB ARG A 22 -16.632 2.549 2.670 1.00 0.00 C ATOM 368 CG ARG A 22 -15.108 2.629 2.783 1.00 0.00 C ATOM 369 CD ARG A 22 -14.697 4.091 2.982 1.00 0.00 C ATOM 370 NE ARG A 22 -15.207 4.564 4.301 1.00 0.00 N ATOM 371 CZ ARG A 22 -14.915 5.770 4.707 1.00 0.00 C ATOM 372 NH1 ARG A 22 -13.682 6.046 5.034 1.00 0.00 N ATOM 373 NH2 ARG A 22 -15.867 6.662 4.773 1.00 0.00 N ATOM 0 H ARG A 22 -16.706 1.385 0.471 1.00 0.00 H new ATOM 0 HA ARG A 22 -16.453 0.446 3.207 1.00 0.00 H new ATOM 0 HB2 ARG A 22 -16.974 3.109 1.800 1.00 0.00 H new ATOM 0 HB3 ARG A 22 -17.098 3.004 3.544 1.00 0.00 H new ATOM 0 HG2 ARG A 22 -14.761 2.023 3.620 1.00 0.00 H new ATOM 0 HG3 ARG A 22 -14.642 2.226 1.883 1.00 0.00 H new ATOM 0 HD2 ARG A 22 -13.612 4.186 2.942 1.00 0.00 H new ATOM 0 HD3 ARG A 22 -15.101 4.708 2.179 1.00 0.00 H new ATOM 0 HE ARG A 22 -15.779 3.950 4.881 1.00 0.00 H new ATOM 0 HH11 ARG A 22 -12.964 5.325 4.970 1.00 0.00 H new ATOM 0 HH12 ARG A 22 -13.437 6.983 5.353 1.00 0.00 H new ATOM 0 HH21 ARG A 22 -16.820 6.411 4.510 1.00 0.00 H new ATOM 0 HH22 ARG A 22 -15.657 7.609 5.088 1.00 0.00 H new ATOM 387 N THR A 23 -19.373 0.841 1.975 1.00 0.00 N ATOM 388 CA THR A 23 -20.809 0.718 2.307 1.00 0.00 C ATOM 389 C THR A 23 -21.129 -0.683 2.824 1.00 0.00 C ATOM 390 O THR A 23 -22.139 -0.889 3.470 1.00 0.00 O ATOM 391 CB THR A 23 -21.633 0.991 1.044 1.00 0.00 C ATOM 392 OG1 THR A 23 -20.960 2.043 0.381 1.00 0.00 O ATOM 393 CG2 THR A 23 -22.999 1.590 1.411 1.00 0.00 C ATOM 0 H THR A 23 -19.144 0.831 0.981 1.00 0.00 H new ATOM 0 HA THR A 23 -21.055 1.439 3.087 1.00 0.00 H new ATOM 0 HB THR A 23 -21.753 0.071 0.472 1.00 0.00 H new ATOM 0 HG1 THR A 23 -20.205 1.679 -0.128 1.00 0.00 H new ATOM 0 HG21 THR A 23 -23.570 1.777 0.502 1.00 0.00 H new ATOM 0 HG22 THR A 23 -23.544 0.891 2.045 1.00 0.00 H new ATOM 0 HG23 THR A 23 -22.853 2.528 1.947 1.00 0.00 H new ATOM 401 N HIS A 24 -20.267 -1.626 2.535 1.00 0.00 N ATOM 402 CA HIS A 24 -20.526 -3.011 3.014 1.00 0.00 C ATOM 403 C HIS A 24 -20.191 -3.113 4.496 1.00 0.00 C ATOM 404 O HIS A 24 -20.191 -4.187 5.064 1.00 0.00 O ATOM 405 CB HIS A 24 -19.615 -3.988 2.249 1.00 0.00 C ATOM 406 CG HIS A 24 -20.235 -4.341 0.893 1.00 0.00 C ATOM 407 ND1 HIS A 24 -21.230 -5.131 0.703 1.00 0.00 N ATOM 408 CD2 HIS A 24 -19.852 -3.939 -0.370 1.00 0.00 C ATOM 409 CE1 HIS A 24 -21.481 -5.245 -0.553 1.00 0.00 C ATOM 410 NE2 HIS A 24 -20.651 -4.524 -1.249 1.00 0.00 N ATOM 0 H HIS A 24 -19.410 -1.497 1.997 1.00 0.00 H new ATOM 0 HA HIS A 24 -21.576 -3.255 2.850 1.00 0.00 H new ATOM 0 HB2 HIS A 24 -18.632 -3.540 2.102 1.00 0.00 H new ATOM 0 HB3 HIS A 24 -19.468 -4.894 2.836 1.00 0.00 H new ATOM 0 HD1 HIS A 24 -21.748 -5.602 1.445 1.00 0.00 H new ATOM 0 HD2 HIS A 24 -19.041 -3.264 -0.602 1.00 0.00 H new ATOM 0 HE1 HIS A 24 -22.269 -5.853 -0.971 1.00 0.00 H new ATOM 418 N THR A 25 -19.911 -1.985 5.097 1.00 0.00 N ATOM 419 CA THR A 25 -19.573 -1.986 6.532 1.00 0.00 C ATOM 420 C THR A 25 -20.824 -1.801 7.369 1.00 0.00 C ATOM 421 O THR A 25 -21.652 -2.683 7.472 1.00 0.00 O ATOM 422 CB THR A 25 -18.638 -0.800 6.780 1.00 0.00 C ATOM 423 OG1 THR A 25 -19.323 0.316 6.273 1.00 0.00 O ATOM 424 CG2 THR A 25 -17.373 -0.907 5.917 1.00 0.00 C ATOM 0 H THR A 25 -19.905 -1.069 4.648 1.00 0.00 H new ATOM 0 HA THR A 25 -19.106 -2.932 6.805 1.00 0.00 H new ATOM 0 HB THR A 25 -18.371 -0.751 7.836 1.00 0.00 H new ATOM 0 HG1 THR A 25 -18.867 0.642 5.469 1.00 0.00 H new ATOM 0 HG21 THR A 25 -16.726 -0.052 6.112 1.00 0.00 H new ATOM 0 HG22 THR A 25 -16.842 -1.827 6.162 1.00 0.00 H new ATOM 0 HG23 THR A 25 -17.651 -0.918 4.863 1.00 0.00 H new ATOM 432 N ASP A 26 -20.929 -0.651 7.950 1.00 0.00 N ATOM 433 CA ASP A 26 -22.103 -0.350 8.789 1.00 0.00 C ATOM 434 C ASP A 26 -22.331 1.144 8.781 1.00 0.00 C ATOM 435 O ASP A 26 -22.841 1.716 9.723 1.00 0.00 O ATOM 436 CB ASP A 26 -21.823 -0.814 10.226 1.00 0.00 C ATOM 437 CG ASP A 26 -21.966 -2.335 10.302 1.00 0.00 C ATOM 438 OD1 ASP A 26 -20.965 -2.987 10.057 1.00 0.00 O ATOM 439 OD2 ASP A 26 -23.070 -2.760 10.602 1.00 0.00 O ATOM 0 H ASP A 26 -20.244 0.101 7.878 1.00 0.00 H new ATOM 0 HA ASP A 26 -22.984 -0.863 8.404 1.00 0.00 H new ATOM 0 HB2 ASP A 26 -20.819 -0.516 10.528 1.00 0.00 H new ATOM 0 HB3 ASP A 26 -22.518 -0.337 10.917 1.00 0.00 H new ATOM 444 N VAL A 27 -21.940 1.740 7.696 1.00 0.00 N ATOM 445 CA VAL A 27 -22.102 3.206 7.555 1.00 0.00 C ATOM 446 C VAL A 27 -23.427 3.560 6.871 1.00 0.00 C ATOM 447 O VAL A 27 -23.476 4.384 5.983 1.00 0.00 O ATOM 448 CB VAL A 27 -20.920 3.719 6.712 1.00 0.00 C ATOM 449 CG1 VAL A 27 -20.894 2.987 5.368 1.00 0.00 C ATOM 450 CG2 VAL A 27 -21.068 5.225 6.478 1.00 0.00 C ATOM 0 H VAL A 27 -21.513 1.272 6.897 1.00 0.00 H new ATOM 0 HA VAL A 27 -22.116 3.672 8.540 1.00 0.00 H new ATOM 0 HB VAL A 27 -19.988 3.530 7.244 1.00 0.00 H new ATOM 0 HG11 VAL A 27 -20.057 3.351 4.772 1.00 0.00 H new ATOM 0 HG12 VAL A 27 -20.780 1.917 5.539 1.00 0.00 H new ATOM 0 HG13 VAL A 27 -21.827 3.172 4.835 1.00 0.00 H new ATOM 0 HG21 VAL A 27 -20.230 5.585 5.881 1.00 0.00 H new ATOM 0 HG22 VAL A 27 -22.001 5.421 5.949 1.00 0.00 H new ATOM 0 HG23 VAL A 27 -21.079 5.743 7.437 1.00 0.00 H new ATOM 460 N ARG A 28 -24.474 2.917 7.315 1.00 0.00 N ATOM 461 CA ARG A 28 -25.823 3.170 6.738 1.00 0.00 C ATOM 462 C ARG A 28 -26.768 3.724 7.830 1.00 0.00 C ATOM 463 O ARG A 28 -27.470 2.970 8.469 1.00 0.00 O ATOM 464 CB ARG A 28 -26.390 1.822 6.272 1.00 0.00 C ATOM 465 CG ARG A 28 -25.727 1.406 4.957 1.00 0.00 C ATOM 466 CD ARG A 28 -25.673 -0.122 4.882 1.00 0.00 C ATOM 467 NE ARG A 28 -24.837 -0.632 6.004 1.00 0.00 N ATOM 468 CZ ARG A 28 -25.098 -1.804 6.516 1.00 0.00 C ATOM 469 NH1 ARG A 28 -26.338 -2.116 6.777 1.00 0.00 N ATOM 470 NH2 ARG A 28 -24.111 -2.625 6.747 1.00 0.00 N ATOM 0 H ARG A 28 -24.450 2.221 8.060 1.00 0.00 H new ATOM 0 HA ARG A 28 -25.746 3.885 5.919 1.00 0.00 H new ATOM 0 HB2 ARG A 28 -26.217 1.062 7.034 1.00 0.00 H new ATOM 0 HB3 ARG A 28 -27.469 1.898 6.137 1.00 0.00 H new ATOM 0 HG2 ARG A 28 -26.288 1.804 4.111 1.00 0.00 H new ATOM 0 HG3 ARG A 28 -24.721 1.821 4.896 1.00 0.00 H new ATOM 0 HD2 ARG A 28 -26.679 -0.538 4.942 1.00 0.00 H new ATOM 0 HD3 ARG A 28 -25.254 -0.438 3.926 1.00 0.00 H new ATOM 0 HE ARG A 28 -24.068 -0.071 6.369 1.00 0.00 H new ATOM 0 HH11 ARG A 28 -27.084 -1.449 6.581 1.00 0.00 H new ATOM 0 HH12 ARG A 28 -26.561 -3.027 7.177 1.00 0.00 H new ATOM 0 HH21 ARG A 28 -23.154 -2.347 6.528 1.00 0.00 H new ATOM 0 HH22 ARG A 28 -24.296 -3.545 7.147 1.00 0.00 H new ATOM 484 N PRO A 29 -26.763 5.036 8.041 1.00 0.00 N ATOM 485 CA PRO A 29 -27.628 5.644 9.062 1.00 0.00 C ATOM 486 C PRO A 29 -29.117 5.445 8.762 1.00 0.00 C ATOM 487 O PRO A 29 -29.909 5.262 9.662 1.00 0.00 O ATOM 488 CB PRO A 29 -27.284 7.147 9.028 1.00 0.00 C ATOM 489 CG PRO A 29 -26.137 7.340 7.994 1.00 0.00 C ATOM 490 CD PRO A 29 -25.904 5.984 7.309 1.00 0.00 C ATOM 0 HA PRO A 29 -27.457 5.184 10.035 1.00 0.00 H new ATOM 0 HB2 PRO A 29 -28.158 7.734 8.746 1.00 0.00 H new ATOM 0 HB3 PRO A 29 -26.973 7.492 10.014 1.00 0.00 H new ATOM 0 HG2 PRO A 29 -26.406 8.100 7.260 1.00 0.00 H new ATOM 0 HG3 PRO A 29 -25.228 7.682 8.488 1.00 0.00 H new ATOM 0 HD2 PRO A 29 -26.171 6.024 6.253 1.00 0.00 H new ATOM 0 HD3 PRO A 29 -24.856 5.690 7.362 1.00 0.00 H new ATOM 498 N TYR A 30 -29.473 5.485 7.507 1.00 0.00 N ATOM 499 CA TYR A 30 -30.908 5.298 7.154 1.00 0.00 C ATOM 500 C TYR A 30 -31.374 3.881 7.492 1.00 0.00 C ATOM 501 O TYR A 30 -30.973 2.933 6.853 1.00 0.00 O ATOM 502 CB TYR A 30 -31.064 5.525 5.641 1.00 0.00 C ATOM 503 CG TYR A 30 -30.701 6.975 5.306 1.00 0.00 C ATOM 504 CD1 TYR A 30 -31.507 8.014 5.727 1.00 0.00 C ATOM 505 CD2 TYR A 30 -29.566 7.263 4.575 1.00 0.00 C ATOM 506 CE1 TYR A 30 -31.183 9.320 5.422 1.00 0.00 C ATOM 507 CE2 TYR A 30 -29.243 8.569 4.271 1.00 0.00 C ATOM 508 CZ TYR A 30 -30.049 9.607 4.691 1.00 0.00 C ATOM 509 OH TYR A 30 -29.726 10.914 4.385 1.00 0.00 O ATOM 0 H TYR A 30 -28.842 5.637 6.720 1.00 0.00 H new ATOM 0 HA TYR A 30 -31.511 6.005 7.723 1.00 0.00 H new ATOM 0 HB2 TYR A 30 -30.419 4.840 5.091 1.00 0.00 H new ATOM 0 HB3 TYR A 30 -32.088 5.314 5.334 1.00 0.00 H new ATOM 0 HD1 TYR A 30 -32.398 7.803 6.300 1.00 0.00 H new ATOM 0 HD2 TYR A 30 -28.927 6.460 4.239 1.00 0.00 H new ATOM 0 HE1 TYR A 30 -31.822 10.123 5.758 1.00 0.00 H new ATOM 0 HE2 TYR A 30 -28.352 8.781 3.699 1.00 0.00 H new ATOM 0 HH TYR A 30 -28.895 10.933 3.866 1.00 0.00 H new ATOM 519 N HIS A 31 -32.217 3.771 8.497 1.00 0.00 N ATOM 520 CA HIS A 31 -32.729 2.423 8.903 1.00 0.00 C ATOM 521 C HIS A 31 -34.251 2.364 8.812 1.00 0.00 C ATOM 522 O HIS A 31 -34.930 3.280 9.231 1.00 0.00 O ATOM 523 CB HIS A 31 -32.328 2.177 10.366 1.00 0.00 C ATOM 524 CG HIS A 31 -30.804 2.141 10.483 1.00 0.00 C ATOM 525 ND1 HIS A 31 -30.071 1.232 10.031 1.00 0.00 N ATOM 526 CD2 HIS A 31 -29.942 3.041 11.082 1.00 0.00 C ATOM 527 CE1 HIS A 31 -28.846 1.460 10.279 1.00 0.00 C ATOM 528 NE2 HIS A 31 -28.668 2.596 10.947 1.00 0.00 N ATOM 0 H HIS A 31 -32.569 4.553 9.049 1.00 0.00 H new ATOM 0 HA HIS A 31 -32.306 1.671 8.237 1.00 0.00 H new ATOM 0 HB2 HIS A 31 -32.733 2.965 11.002 1.00 0.00 H new ATOM 0 HB3 HIS A 31 -32.752 1.236 10.716 1.00 0.00 H new ATOM 0 HD2 HIS A 31 -30.237 3.954 11.579 1.00 0.00 H new ATOM 0 HE1 HIS A 31 -28.040 0.805 9.981 1.00 0.00 H new ATOM 0 HE2 HIS A 31 -27.800 3.021 11.273 1.00 0.00 H new ATOM 536 N CYS A 32 -34.770 1.286 8.268 1.00 0.00 N ATOM 537 CA CYS A 32 -36.247 1.184 8.161 1.00 0.00 C ATOM 538 C CYS A 32 -36.879 1.274 9.548 1.00 0.00 C ATOM 539 O CYS A 32 -36.308 0.818 10.520 1.00 0.00 O ATOM 540 CB CYS A 32 -36.625 -0.175 7.537 1.00 0.00 C ATOM 541 SG CYS A 32 -38.333 -0.734 7.803 1.00 0.00 S ATOM 0 H CYS A 32 -34.242 0.493 7.903 1.00 0.00 H new ATOM 0 HA CYS A 32 -36.611 2.000 7.537 1.00 0.00 H new ATOM 0 HB2 CYS A 32 -36.446 -0.120 6.463 1.00 0.00 H new ATOM 0 HB3 CYS A 32 -35.951 -0.934 7.934 1.00 0.00 H new ATOM 0 HG CYS A 32 -38.798 -1.248 6.703 1.00 0.00 H new ATOM 546 N THR A 33 -38.043 1.859 9.621 1.00 0.00 N ATOM 547 CA THR A 33 -38.710 1.978 10.942 1.00 0.00 C ATOM 548 C THR A 33 -39.349 0.651 11.351 1.00 0.00 C ATOM 549 O THR A 33 -40.121 0.591 12.286 1.00 0.00 O ATOM 550 CB THR A 33 -39.800 3.053 10.840 1.00 0.00 C ATOM 551 OG1 THR A 33 -39.152 4.190 10.303 1.00 0.00 O ATOM 552 CG2 THR A 33 -40.270 3.502 12.234 1.00 0.00 C ATOM 0 H THR A 33 -38.554 2.255 8.832 1.00 0.00 H new ATOM 0 HA THR A 33 -37.969 2.248 11.694 1.00 0.00 H new ATOM 0 HB THR A 33 -40.640 2.668 10.262 1.00 0.00 H new ATOM 0 HG1 THR A 33 -39.798 4.921 10.209 1.00 0.00 H new ATOM 0 HG21 THR A 33 -41.042 4.264 12.130 1.00 0.00 H new ATOM 0 HG22 THR A 33 -40.675 2.646 12.774 1.00 0.00 H new ATOM 0 HG23 THR A 33 -39.426 3.914 12.787 1.00 0.00 H new ATOM 560 N TYR A 34 -39.007 -0.390 10.634 1.00 0.00 N ATOM 561 CA TYR A 34 -39.573 -1.731 10.954 1.00 0.00 C ATOM 562 C TYR A 34 -38.489 -2.799 10.844 1.00 0.00 C ATOM 563 O TYR A 34 -38.059 -3.358 11.835 1.00 0.00 O ATOM 564 CB TYR A 34 -40.688 -2.067 9.943 1.00 0.00 C ATOM 565 CG TYR A 34 -41.746 -0.957 9.932 1.00 0.00 C ATOM 566 CD1 TYR A 34 -41.512 0.235 9.274 1.00 0.00 C ATOM 567 CD2 TYR A 34 -42.967 -1.150 10.547 1.00 0.00 C ATOM 568 CE1 TYR A 34 -42.485 1.214 9.231 1.00 0.00 C ATOM 569 CE2 TYR A 34 -43.938 -0.170 10.503 1.00 0.00 C ATOM 570 CZ TYR A 34 -43.704 1.019 9.845 1.00 0.00 C ATOM 571 OH TYR A 34 -44.674 1.999 9.802 1.00 0.00 O ATOM 0 H TYR A 34 -38.362 -0.367 9.844 1.00 0.00 H new ATOM 0 HA TYR A 34 -39.969 -1.712 11.969 1.00 0.00 H new ATOM 0 HB2 TYR A 34 -40.262 -2.183 8.946 1.00 0.00 H new ATOM 0 HB3 TYR A 34 -41.151 -3.018 10.205 1.00 0.00 H new ATOM 0 HD1 TYR A 34 -40.561 0.402 8.790 1.00 0.00 H new ATOM 0 HD2 TYR A 34 -43.164 -2.076 11.067 1.00 0.00 H new ATOM 0 HE1 TYR A 34 -42.289 2.141 8.712 1.00 0.00 H new ATOM 0 HE2 TYR A 34 -44.889 -0.336 10.988 1.00 0.00 H new ATOM 0 HH TYR A 34 -45.254 1.851 9.026 1.00 0.00 H new ATOM 581 N CYS A 35 -38.068 -3.061 9.636 1.00 0.00 N ATOM 582 CA CYS A 35 -37.011 -4.088 9.429 1.00 0.00 C ATOM 583 C CYS A 35 -35.729 -3.708 10.147 1.00 0.00 C ATOM 584 O CYS A 35 -35.715 -2.837 10.995 1.00 0.00 O ATOM 585 CB CYS A 35 -36.677 -4.162 7.929 1.00 0.00 C ATOM 586 SG CYS A 35 -38.022 -4.403 6.768 1.00 0.00 S ATOM 0 H CYS A 35 -38.410 -2.609 8.788 1.00 0.00 H new ATOM 0 HA CYS A 35 -37.385 -5.037 9.815 1.00 0.00 H new ATOM 0 HB2 CYS A 35 -36.165 -3.239 7.657 1.00 0.00 H new ATOM 0 HB3 CYS A 35 -35.966 -4.976 7.787 1.00 0.00 H new ATOM 0 HG CYS A 35 -38.956 -3.528 6.998 1.00 0.00 H new ATOM 591 N ASN A 36 -34.675 -4.387 9.781 1.00 0.00 N ATOM 592 CA ASN A 36 -33.356 -4.119 10.395 1.00 0.00 C ATOM 593 C ASN A 36 -32.373 -3.740 9.300 1.00 0.00 C ATOM 594 O ASN A 36 -31.196 -3.561 9.542 1.00 0.00 O ATOM 595 CB ASN A 36 -32.865 -5.400 11.083 1.00 0.00 C ATOM 596 CG ASN A 36 -31.628 -5.079 11.925 1.00 0.00 C ATOM 597 OD1 ASN A 36 -30.550 -5.587 11.684 1.00 0.00 O ATOM 598 ND2 ASN A 36 -31.738 -4.241 12.920 1.00 0.00 N ATOM 0 H ASN A 36 -34.679 -5.123 9.074 1.00 0.00 H new ATOM 0 HA ASN A 36 -33.435 -3.310 11.121 1.00 0.00 H new ATOM 0 HB2 ASN A 36 -33.652 -5.812 11.714 1.00 0.00 H new ATOM 0 HB3 ASN A 36 -32.625 -6.158 10.337 1.00 0.00 H new ATOM 0 HD21 ASN A 36 -30.922 -4.016 13.490 1.00 0.00 H new ATOM 0 HD22 ASN A 36 -32.639 -3.811 13.128 1.00 0.00 H new ATOM 605 N PHE A 37 -32.892 -3.627 8.100 1.00 0.00 N ATOM 606 CA PHE A 37 -32.029 -3.263 6.956 1.00 0.00 C ATOM 607 C PHE A 37 -31.711 -1.781 6.990 1.00 0.00 C ATOM 608 O PHE A 37 -32.442 -1.000 7.577 1.00 0.00 O ATOM 609 CB PHE A 37 -32.788 -3.580 5.659 1.00 0.00 C ATOM 610 CG PHE A 37 -31.782 -3.836 4.535 1.00 0.00 C ATOM 611 CD1 PHE A 37 -31.114 -5.046 4.450 1.00 0.00 C ATOM 612 CD2 PHE A 37 -31.529 -2.862 3.588 1.00 0.00 C ATOM 613 CE1 PHE A 37 -30.207 -5.273 3.433 1.00 0.00 C ATOM 614 CE2 PHE A 37 -30.623 -3.092 2.572 1.00 0.00 C ATOM 615 CZ PHE A 37 -29.964 -4.296 2.496 1.00 0.00 C ATOM 0 H PHE A 37 -33.876 -3.773 7.874 1.00 0.00 H new ATOM 0 HA PHE A 37 -31.097 -3.826 7.008 1.00 0.00 H new ATOM 0 HB2 PHE A 37 -33.423 -4.454 5.800 1.00 0.00 H new ATOM 0 HB3 PHE A 37 -33.443 -2.750 5.395 1.00 0.00 H new ATOM 0 HD1 PHE A 37 -31.303 -5.816 5.183 1.00 0.00 H new ATOM 0 HD2 PHE A 37 -32.044 -1.914 3.643 1.00 0.00 H new ATOM 0 HE1 PHE A 37 -29.688 -6.218 3.374 1.00 0.00 H new ATOM 0 HE2 PHE A 37 -30.432 -2.325 1.836 1.00 0.00 H new ATOM 0 HZ PHE A 37 -29.256 -4.475 1.701 1.00 0.00 H new ATOM 625 N SER A 38 -30.627 -1.413 6.358 1.00 0.00 N ATOM 626 CA SER A 38 -30.248 0.010 6.346 1.00 0.00 C ATOM 627 C SER A 38 -29.704 0.422 4.988 1.00 0.00 C ATOM 628 O SER A 38 -29.212 -0.401 4.239 1.00 0.00 O ATOM 629 CB SER A 38 -29.164 0.212 7.403 1.00 0.00 C ATOM 630 OG SER A 38 -29.192 1.605 7.665 1.00 0.00 O ATOM 0 H SER A 38 -29.998 -2.040 5.856 1.00 0.00 H new ATOM 0 HA SER A 38 -31.126 0.620 6.556 1.00 0.00 H new ATOM 0 HB2 SER A 38 -29.372 -0.367 8.303 1.00 0.00 H new ATOM 0 HB3 SER A 38 -28.187 -0.105 7.038 1.00 0.00 H new ATOM 0 HG SER A 38 -29.983 1.821 8.201 1.00 0.00 H new ATOM 636 N PHE A 39 -29.809 1.694 4.701 1.00 0.00 N ATOM 637 CA PHE A 39 -29.313 2.208 3.403 1.00 0.00 C ATOM 638 C PHE A 39 -28.328 3.352 3.614 1.00 0.00 C ATOM 639 O PHE A 39 -28.283 3.955 4.667 1.00 0.00 O ATOM 640 CB PHE A 39 -30.520 2.732 2.620 1.00 0.00 C ATOM 641 CG PHE A 39 -31.675 1.736 2.759 1.00 0.00 C ATOM 642 CD1 PHE A 39 -32.502 1.771 3.869 1.00 0.00 C ATOM 643 CD2 PHE A 39 -31.908 0.788 1.777 1.00 0.00 C ATOM 644 CE1 PHE A 39 -33.543 0.873 3.993 1.00 0.00 C ATOM 645 CE2 PHE A 39 -32.952 -0.108 1.904 1.00 0.00 C ATOM 646 CZ PHE A 39 -33.768 -0.064 3.012 1.00 0.00 C ATOM 0 H PHE A 39 -30.219 2.396 5.316 1.00 0.00 H new ATOM 0 HA PHE A 39 -28.803 1.410 2.864 1.00 0.00 H new ATOM 0 HB2 PHE A 39 -30.818 3.710 2.998 1.00 0.00 H new ATOM 0 HB3 PHE A 39 -30.260 2.862 1.570 1.00 0.00 H new ATOM 0 HD1 PHE A 39 -32.332 2.505 4.642 1.00 0.00 H new ATOM 0 HD2 PHE A 39 -31.270 0.749 0.907 1.00 0.00 H new ATOM 0 HE1 PHE A 39 -34.182 0.906 4.863 1.00 0.00 H new ATOM 0 HE2 PHE A 39 -33.128 -0.844 1.133 1.00 0.00 H new ATOM 0 HZ PHE A 39 -34.584 -0.765 3.111 1.00 0.00 H new ATOM 656 N LYS A 40 -27.553 3.619 2.607 1.00 0.00 N ATOM 657 CA LYS A 40 -26.559 4.711 2.708 1.00 0.00 C ATOM 658 C LYS A 40 -27.148 6.022 2.203 1.00 0.00 C ATOM 659 O LYS A 40 -26.606 7.081 2.449 1.00 0.00 O ATOM 660 CB LYS A 40 -25.370 4.313 1.820 1.00 0.00 C ATOM 661 CG LYS A 40 -24.341 5.454 1.728 1.00 0.00 C ATOM 662 CD LYS A 40 -23.895 5.856 3.133 1.00 0.00 C ATOM 663 CE LYS A 40 -22.561 6.602 3.041 1.00 0.00 C ATOM 664 NZ LYS A 40 -21.481 5.685 2.582 1.00 0.00 N ATOM 0 H LYS A 40 -27.566 3.125 1.715 1.00 0.00 H new ATOM 0 HA LYS A 40 -26.257 4.856 3.745 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -24.893 3.420 2.224 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -25.727 4.059 0.822 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -23.481 5.135 1.140 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -24.778 6.311 1.215 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -24.649 6.490 3.600 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -23.789 4.972 3.761 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -22.653 7.440 2.350 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -22.303 7.019 4.014 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -20.572 5.991 2.984 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -21.691 4.716 2.897 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -21.425 5.707 1.544 1.00 0.00 H new ATOM 678 N THR A 41 -28.257 5.922 1.516 1.00 0.00 N ATOM 679 CA THR A 41 -28.906 7.147 0.980 1.00 0.00 C ATOM 680 C THR A 41 -30.379 7.212 1.351 1.00 0.00 C ATOM 681 O THR A 41 -30.999 6.209 1.645 1.00 0.00 O ATOM 682 CB THR A 41 -28.785 7.107 -0.541 1.00 0.00 C ATOM 683 OG1 THR A 41 -29.809 6.232 -0.975 1.00 0.00 O ATOM 684 CG2 THR A 41 -27.476 6.413 -0.959 1.00 0.00 C ATOM 0 H THR A 41 -28.737 5.047 1.306 1.00 0.00 H new ATOM 0 HA THR A 41 -28.415 8.023 1.405 1.00 0.00 H new ATOM 0 HB THR A 41 -28.831 8.118 -0.946 1.00 0.00 H new ATOM 0 HG1 THR A 41 -29.788 6.163 -1.952 1.00 0.00 H new ATOM 0 HG21 THR A 41 -27.406 6.393 -2.047 1.00 0.00 H new ATOM 0 HG22 THR A 41 -26.627 6.961 -0.551 1.00 0.00 H new ATOM 0 HG23 THR A 41 -27.467 5.392 -0.576 1.00 0.00 H new ATOM 692 N LYS A 42 -30.909 8.403 1.330 1.00 0.00 N ATOM 693 CA LYS A 42 -32.332 8.580 1.672 1.00 0.00 C ATOM 694 C LYS A 42 -33.219 8.160 0.510 1.00 0.00 C ATOM 695 O LYS A 42 -34.404 7.947 0.675 1.00 0.00 O ATOM 696 CB LYS A 42 -32.569 10.068 1.967 1.00 0.00 C ATOM 697 CG LYS A 42 -33.851 10.227 2.787 1.00 0.00 C ATOM 698 CD LYS A 42 -34.024 11.701 3.157 1.00 0.00 C ATOM 699 CE LYS A 42 -35.310 11.871 3.966 1.00 0.00 C ATOM 700 NZ LYS A 42 -35.056 12.704 5.176 1.00 0.00 N ATOM 0 H LYS A 42 -30.410 9.259 1.089 1.00 0.00 H new ATOM 0 HA LYS A 42 -32.577 7.964 2.537 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -31.721 10.481 2.514 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -32.649 10.626 1.034 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -34.710 9.879 2.214 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -33.800 9.616 3.688 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -33.168 12.045 3.737 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -34.065 12.312 2.255 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -36.076 12.339 3.349 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -35.692 10.894 4.263 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -35.939 12.811 5.716 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -34.340 12.242 5.772 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -34.712 13.642 4.886 1.00 0.00 H new ATOM 714 N GLY A 43 -32.628 8.049 -0.649 1.00 0.00 N ATOM 715 CA GLY A 43 -33.426 7.642 -1.839 1.00 0.00 C ATOM 716 C GLY A 43 -33.930 6.207 -1.675 1.00 0.00 C ATOM 717 O GLY A 43 -35.120 5.957 -1.697 1.00 0.00 O ATOM 0 H GLY A 43 -31.638 8.221 -0.822 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -34.271 8.319 -1.968 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -32.815 7.720 -2.739 1.00 0.00 H new ATOM 721 N ASN A 44 -33.014 5.293 -1.514 1.00 0.00 N ATOM 722 CA ASN A 44 -33.416 3.880 -1.349 1.00 0.00 C ATOM 723 C ASN A 44 -34.463 3.736 -0.253 1.00 0.00 C ATOM 724 O ASN A 44 -35.292 2.848 -0.296 1.00 0.00 O ATOM 725 CB ASN A 44 -32.178 3.068 -0.954 1.00 0.00 C ATOM 726 CG ASN A 44 -31.343 2.777 -2.200 1.00 0.00 C ATOM 727 OD1 ASN A 44 -31.850 2.714 -3.302 1.00 0.00 O ATOM 728 ND2 ASN A 44 -30.057 2.594 -2.070 1.00 0.00 N ATOM 0 H ASN A 44 -32.009 5.468 -1.490 1.00 0.00 H new ATOM 0 HA ASN A 44 -33.841 3.521 -2.287 1.00 0.00 H new ATOM 0 HB2 ASN A 44 -31.584 3.621 -0.226 1.00 0.00 H new ATOM 0 HB3 ASN A 44 -32.478 2.135 -0.478 1.00 0.00 H new ATOM 0 HD21 ASN A 44 -29.484 2.399 -2.891 1.00 0.00 H new ATOM 0 HD22 ASN A 44 -29.625 2.646 -1.147 1.00 0.00 H new ATOM 735 N LEU A 45 -34.410 4.610 0.714 1.00 0.00 N ATOM 736 CA LEU A 45 -35.394 4.533 1.814 1.00 0.00 C ATOM 737 C LEU A 45 -36.804 4.648 1.245 1.00 0.00 C ATOM 738 O LEU A 45 -37.611 3.750 1.389 1.00 0.00 O ATOM 739 CB LEU A 45 -35.125 5.709 2.771 1.00 0.00 C ATOM 740 CG LEU A 45 -35.714 5.423 4.174 1.00 0.00 C ATOM 741 CD1 LEU A 45 -37.221 5.120 4.067 1.00 0.00 C ATOM 742 CD2 LEU A 45 -34.973 4.232 4.824 1.00 0.00 C ATOM 0 H LEU A 45 -33.730 5.367 0.785 1.00 0.00 H new ATOM 0 HA LEU A 45 -35.304 3.584 2.342 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -34.052 5.881 2.851 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -35.564 6.621 2.366 1.00 0.00 H new ATOM 0 HG LEU A 45 -35.581 6.305 4.800 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -37.623 4.921 5.060 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -37.735 5.978 3.633 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -37.372 4.247 3.432 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -35.393 4.037 5.811 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -35.089 3.347 4.199 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -33.914 4.472 4.921 1.00 0.00 H new ATOM 754 N THR A 46 -37.077 5.750 0.600 1.00 0.00 N ATOM 755 CA THR A 46 -38.428 5.930 0.019 1.00 0.00 C ATOM 756 C THR A 46 -38.778 4.740 -0.861 1.00 0.00 C ATOM 757 O THR A 46 -39.926 4.356 -0.968 1.00 0.00 O ATOM 758 CB THR A 46 -38.418 7.193 -0.846 1.00 0.00 C ATOM 759 OG1 THR A 46 -37.893 8.212 -0.017 1.00 0.00 O ATOM 760 CG2 THR A 46 -39.849 7.649 -1.163 1.00 0.00 C ATOM 0 H THR A 46 -36.428 6.523 0.454 1.00 0.00 H new ATOM 0 HA THR A 46 -39.162 6.014 0.820 1.00 0.00 H new ATOM 0 HB THR A 46 -37.865 7.006 -1.766 1.00 0.00 H new ATOM 0 HG1 THR A 46 -37.858 9.054 -0.516 1.00 0.00 H new ATOM 0 HG21 THR A 46 -39.816 8.548 -1.779 1.00 0.00 H new ATOM 0 HG22 THR A 46 -40.372 6.859 -1.702 1.00 0.00 H new ATOM 0 HG23 THR A 46 -40.376 7.864 -0.234 1.00 0.00 H new ATOM 768 N LYS A 47 -37.773 4.177 -1.476 1.00 0.00 N ATOM 769 CA LYS A 47 -38.014 3.009 -2.356 1.00 0.00 C ATOM 770 C LYS A 47 -38.483 1.805 -1.545 1.00 0.00 C ATOM 771 O LYS A 47 -39.336 1.057 -1.978 1.00 0.00 O ATOM 772 CB LYS A 47 -36.691 2.650 -3.050 1.00 0.00 C ATOM 773 CG LYS A 47 -36.988 1.833 -4.309 1.00 0.00 C ATOM 774 CD LYS A 47 -35.676 1.561 -5.048 1.00 0.00 C ATOM 775 CE LYS A 47 -35.599 2.467 -6.278 1.00 0.00 C ATOM 776 NZ LYS A 47 -36.005 3.857 -5.927 1.00 0.00 N ATOM 0 H LYS A 47 -36.801 4.477 -1.405 1.00 0.00 H new ATOM 0 HA LYS A 47 -38.786 3.262 -3.082 1.00 0.00 H new ATOM 0 HB2 LYS A 47 -36.146 3.557 -3.311 1.00 0.00 H new ATOM 0 HB3 LYS A 47 -36.055 2.079 -2.373 1.00 0.00 H new ATOM 0 HG2 LYS A 47 -37.472 0.893 -4.042 1.00 0.00 H new ATOM 0 HG3 LYS A 47 -37.679 2.375 -4.955 1.00 0.00 H new ATOM 0 HD2 LYS A 47 -34.828 1.748 -4.390 1.00 0.00 H new ATOM 0 HD3 LYS A 47 -35.623 0.514 -5.348 1.00 0.00 H new ATOM 0 HE2 LYS A 47 -34.583 2.467 -6.674 1.00 0.00 H new ATOM 0 HE3 LYS A 47 -36.248 2.080 -7.064 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 -35.804 4.490 -6.727 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 -37.023 3.879 -5.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 -35.472 4.174 -5.092 1.00 0.00 H new ATOM 790 N HIS A 48 -37.915 1.637 -0.380 1.00 0.00 N ATOM 791 CA HIS A 48 -38.321 0.487 0.464 1.00 0.00 C ATOM 792 C HIS A 48 -39.673 0.747 1.120 1.00 0.00 C ATOM 793 O HIS A 48 -40.576 -0.060 1.027 1.00 0.00 O ATOM 794 CB HIS A 48 -37.270 0.288 1.565 1.00 0.00 C ATOM 795 CG HIS A 48 -37.779 -0.754 2.563 1.00 0.00 C ATOM 796 ND1 HIS A 48 -38.125 -1.947 2.261 1.00 0.00 N ATOM 797 CD2 HIS A 48 -37.968 -0.656 3.937 1.00 0.00 C ATOM 798 CE1 HIS A 48 -38.504 -2.591 3.298 1.00 0.00 C ATOM 799 NE2 HIS A 48 -38.427 -1.836 4.369 1.00 0.00 N ATOM 0 H HIS A 48 -37.196 2.242 0.016 1.00 0.00 H new ATOM 0 HA HIS A 48 -38.399 -0.400 -0.165 1.00 0.00 H new ATOM 0 HB2 HIS A 48 -36.326 -0.039 1.129 1.00 0.00 H new ATOM 0 HB3 HIS A 48 -37.076 1.232 2.074 1.00 0.00 H new ATOM 0 HD1 HIS A 48 -38.102 -2.334 1.317 1.00 0.00 H new ATOM 0 HD2 HIS A 48 -37.778 0.216 4.546 1.00 0.00 H new ATOM 0 HE1 HIS A 48 -38.842 -3.617 3.294 1.00 0.00 H new ATOM 807 N MET A 49 -39.787 1.871 1.773 1.00 0.00 N ATOM 808 CA MET A 49 -41.073 2.196 2.438 1.00 0.00 C ATOM 809 C MET A 49 -42.218 2.183 1.434 1.00 0.00 C ATOM 810 O MET A 49 -43.361 1.975 1.792 1.00 0.00 O ATOM 811 CB MET A 49 -40.961 3.599 3.050 1.00 0.00 C ATOM 812 CG MET A 49 -40.209 3.508 4.380 1.00 0.00 C ATOM 813 SD MET A 49 -41.102 2.815 5.793 1.00 0.00 S ATOM 814 CE MET A 49 -41.426 4.378 6.645 1.00 0.00 C ATOM 0 H MET A 49 -39.051 2.570 1.873 1.00 0.00 H new ATOM 0 HA MET A 49 -41.277 1.451 3.207 1.00 0.00 H new ATOM 0 HB2 MET A 49 -40.436 4.266 2.366 1.00 0.00 H new ATOM 0 HB3 MET A 49 -41.954 4.021 3.208 1.00 0.00 H new ATOM 0 HG2 MET A 49 -39.313 2.908 4.220 1.00 0.00 H new ATOM 0 HG3 MET A 49 -39.878 4.511 4.649 1.00 0.00 H new ATOM 0 HE1 MET A 49 -41.979 4.184 7.564 1.00 0.00 H new ATOM 0 HE2 MET A 49 -40.480 4.864 6.886 1.00 0.00 H new ATOM 0 HE3 MET A 49 -42.014 5.030 5.999 1.00 0.00 H new ATOM 824 N LYS A 50 -41.892 2.405 0.189 1.00 0.00 N ATOM 825 CA LYS A 50 -42.950 2.410 -0.852 1.00 0.00 C ATOM 826 C LYS A 50 -43.649 1.055 -0.903 1.00 0.00 C ATOM 827 O LYS A 50 -44.861 0.976 -0.853 1.00 0.00 O ATOM 828 CB LYS A 50 -42.281 2.688 -2.214 1.00 0.00 C ATOM 829 CG LYS A 50 -43.298 2.502 -3.352 1.00 0.00 C ATOM 830 CD LYS A 50 -44.562 3.309 -3.046 1.00 0.00 C ATOM 831 CE LYS A 50 -45.325 3.559 -4.348 1.00 0.00 C ATOM 832 NZ LYS A 50 -44.507 4.378 -5.285 1.00 0.00 N ATOM 0 H LYS A 50 -40.945 2.581 -0.147 1.00 0.00 H new ATOM 0 HA LYS A 50 -43.691 3.176 -0.621 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -41.885 3.703 -2.233 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -41.437 2.014 -2.357 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -42.865 2.829 -4.297 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -43.546 1.446 -3.463 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -45.191 2.768 -2.339 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -44.298 4.257 -2.577 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -45.580 2.608 -4.815 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -46.263 4.070 -4.134 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -45.064 5.194 -5.609 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -43.652 4.714 -4.797 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -44.233 3.799 -6.104 1.00 0.00 H new ATOM 846 N SER A 51 -42.871 0.013 -1.002 1.00 0.00 N ATOM 847 CA SER A 51 -43.469 -1.344 -1.058 1.00 0.00 C ATOM 848 C SER A 51 -44.564 -1.497 -0.010 1.00 0.00 C ATOM 849 O SER A 51 -44.509 -0.894 1.044 1.00 0.00 O ATOM 850 CB SER A 51 -42.365 -2.370 -0.770 1.00 0.00 C ATOM 851 OG SER A 51 -42.928 -3.610 -1.172 1.00 0.00 O ATOM 0 H SER A 51 -41.852 0.045 -1.046 1.00 0.00 H new ATOM 0 HA SER A 51 -43.905 -1.501 -2.045 1.00 0.00 H new ATOM 0 HB2 SER A 51 -41.457 -2.145 -1.329 1.00 0.00 H new ATOM 0 HB3 SER A 51 -42.095 -2.379 0.286 1.00 0.00 H new ATOM 0 HG SER A 51 -42.279 -4.328 -1.021 1.00 0.00 H new ATOM 857 N LYS A 52 -45.543 -2.304 -0.317 1.00 0.00 N ATOM 858 CA LYS A 52 -46.648 -2.508 0.651 1.00 0.00 C ATOM 859 C LYS A 52 -46.203 -3.404 1.800 1.00 0.00 C ATOM 860 O LYS A 52 -47.014 -4.023 2.458 1.00 0.00 O ATOM 861 CB LYS A 52 -47.814 -3.187 -0.083 1.00 0.00 C ATOM 862 CG LYS A 52 -48.051 -2.474 -1.415 1.00 0.00 C ATOM 863 CD LYS A 52 -49.356 -2.979 -2.030 1.00 0.00 C ATOM 864 CE LYS A 52 -49.512 -2.386 -3.432 1.00 0.00 C ATOM 865 NZ LYS A 52 -48.361 -2.774 -4.294 1.00 0.00 N ATOM 0 H LYS A 52 -45.622 -2.825 -1.190 1.00 0.00 H new ATOM 0 HA LYS A 52 -46.949 -1.543 1.058 1.00 0.00 H new ATOM 0 HB2 LYS A 52 -47.588 -4.239 -0.255 1.00 0.00 H new ATOM 0 HB3 LYS A 52 -48.716 -3.150 0.529 1.00 0.00 H new ATOM 0 HG2 LYS A 52 -48.101 -1.396 -1.260 1.00 0.00 H new ATOM 0 HG3 LYS A 52 -47.219 -2.660 -2.094 1.00 0.00 H new ATOM 0 HD2 LYS A 52 -49.351 -4.068 -2.081 1.00 0.00 H new ATOM 0 HD3 LYS A 52 -50.202 -2.693 -1.405 1.00 0.00 H new ATOM 0 HE2 LYS A 52 -50.443 -2.735 -3.879 1.00 0.00 H new ATOM 0 HE3 LYS A 52 -49.576 -1.300 -3.369 1.00 0.00 H new ATOM 0 HZ1 LYS A 52 -48.641 -2.717 -5.294 1.00 0.00 H new ATOM 0 HZ2 LYS A 52 -47.564 -2.129 -4.120 1.00 0.00 H new ATOM 0 HZ3 LYS A 52 -48.073 -3.748 -4.071 1.00 0.00 H new ATOM 879 N ALA A 53 -44.917 -3.459 2.019 1.00 0.00 N ATOM 880 CA ALA A 53 -44.402 -4.309 3.119 1.00 0.00 C ATOM 881 C ALA A 53 -44.980 -3.868 4.458 1.00 0.00 C ATOM 882 O ALA A 53 -45.713 -4.601 5.092 1.00 0.00 O ATOM 883 CB ALA A 53 -42.875 -4.165 3.170 1.00 0.00 C ATOM 0 H ALA A 53 -44.209 -2.954 1.486 1.00 0.00 H new ATOM 0 HA ALA A 53 -44.692 -5.343 2.935 1.00 0.00 H new ATOM 0 HB1 ALA A 53 -42.478 -4.784 3.974 1.00 0.00 H new ATOM 0 HB2 ALA A 53 -42.447 -4.486 2.220 1.00 0.00 H new ATOM 0 HB3 ALA A 53 -42.614 -3.122 3.352 1.00 0.00 H new ATOM 889 N HIS A 54 -44.640 -2.675 4.867 1.00 0.00 N ATOM 890 CA HIS A 54 -45.159 -2.176 6.155 1.00 0.00 C ATOM 891 C HIS A 54 -44.964 -0.672 6.283 1.00 0.00 C ATOM 892 O HIS A 54 -43.900 -0.212 6.649 1.00 0.00 O ATOM 893 CB HIS A 54 -44.389 -2.867 7.275 1.00 0.00 C ATOM 894 CG HIS A 54 -42.941 -3.111 6.838 1.00 0.00 C ATOM 895 ND1 HIS A 54 -42.490 -4.227 6.412 1.00 0.00 N ATOM 896 CD2 HIS A 54 -41.838 -2.257 6.860 1.00 0.00 C ATOM 897 CE1 HIS A 54 -41.238 -4.155 6.178 1.00 0.00 C ATOM 898 NE2 HIS A 54 -40.781 -2.957 6.437 1.00 0.00 N ATOM 0 H HIS A 54 -44.028 -2.034 4.362 1.00 0.00 H new ATOM 0 HA HIS A 54 -46.226 -2.389 6.214 1.00 0.00 H new ATOM 0 HB2 HIS A 54 -44.408 -2.252 8.175 1.00 0.00 H new ATOM 0 HB3 HIS A 54 -44.867 -3.814 7.526 1.00 0.00 H new ATOM 0 HD1 HIS A 54 -43.056 -5.065 6.277 1.00 0.00 H new ATOM 0 HD2 HIS A 54 -41.838 -1.220 7.163 1.00 0.00 H new ATOM 0 HE1 HIS A 54 -40.635 -4.974 5.814 1.00 0.00 H new ATOM 906 N SER A 55 -46.003 0.064 5.978 1.00 0.00 N ATOM 907 CA SER A 55 -45.920 1.548 6.071 1.00 0.00 C ATOM 908 C SER A 55 -46.966 2.088 7.037 1.00 0.00 C ATOM 909 O SER A 55 -46.650 2.460 8.150 1.00 0.00 O ATOM 910 CB SER A 55 -46.189 2.133 4.677 1.00 0.00 C ATOM 911 OG SER A 55 -45.050 1.756 3.916 1.00 0.00 O ATOM 0 H SER A 55 -46.904 -0.301 5.669 1.00 0.00 H new ATOM 0 HA SER A 55 -44.931 1.829 6.433 1.00 0.00 H new ATOM 0 HB2 SER A 55 -47.106 1.731 4.247 1.00 0.00 H new ATOM 0 HB3 SER A 55 -46.302 3.216 4.715 1.00 0.00 H new ATOM 0 HG SER A 55 -44.987 2.323 3.119 1.00 0.00 H new