USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=12 USER MOD reduce.3.24.130724 removed 459 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 Single : A 3 LYS NZ :NH3+ -176:sc= 0 (180deg=-0.0232) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ 170:sc=-0.00221 (180deg=-0.0944) USER MOD Single : A 15 LYS NZ :NH3+ -174:sc= 0.983 (180deg=0.891) USER MOD Single : A 17 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0635) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 15:sc= -0.122 USER MOD Single : A 23 TYR OH : rot 180:sc= 0 USER MOD Single : A 24 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0.876 K(o=0.88,f=-6.2!) USER MOD Single : A 35 TYR OH : rot -27:sc= 0.396 USER MOD Single : A 36 SER OG : rot -78:sc= 1.01 USER MOD Single : A 41 ASN : amide:sc= -2.37 K(o=-2.4,f=-16!) USER MOD Single : A 43 ASN : amide:sc= 2.93 K(o=2.9,f=-6.7!) USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.472 USER MOD Single : A 54 THR OG1 : rot 74:sc= 1.15 USER MOD ----------------------------------------------------------------- ATOM 11 N ALA A 2 6.604 -7.875 7.125 1.00 0.54 N ATOM 12 CA ALA A 2 6.115 -8.883 6.191 1.00 0.55 C ATOM 13 C ALA A 2 6.914 -8.840 4.886 1.00 0.51 C ATOM 14 O ALA A 2 7.389 -7.783 4.479 1.00 0.57 O ATOM 15 CB ALA A 2 4.624 -8.664 5.924 1.00 0.64 C ATOM 0 HA ALA A 2 6.249 -9.870 6.634 1.00 0.55 H new ATOM 0 HB1 ALA A 2 4.265 -9.420 5.226 1.00 0.64 H new ATOM 0 HB2 ALA A 2 4.071 -8.743 6.860 1.00 0.64 H new ATOM 0 HB3 ALA A 2 4.473 -7.673 5.496 1.00 0.64 H new ATOM 21 N LYS A 3 7.049 -9.986 4.212 1.00 0.61 N ATOM 22 CA LYS A 3 7.868 -10.106 3.010 1.00 0.65 C ATOM 23 C LYS A 3 7.390 -9.141 1.918 1.00 0.55 C ATOM 24 O LYS A 3 8.182 -8.400 1.336 1.00 0.58 O ATOM 25 CB LYS A 3 7.864 -11.567 2.519 1.00 0.88 C ATOM 26 CG LYS A 3 9.267 -12.101 2.199 1.00 0.84 C ATOM 27 CD LYS A 3 9.952 -11.310 1.070 1.00 2.02 C ATOM 28 CE LYS A 3 11.253 -11.978 0.592 1.00 3.03 C ATOM 29 NZ LYS A 3 12.228 -12.187 1.684 1.00 3.71 N ATOM 0 H LYS A 3 6.592 -10.855 4.487 1.00 0.61 H new ATOM 0 HA LYS A 3 8.894 -9.829 3.253 1.00 0.65 H new ATOM 0 HB2 LYS A 3 7.407 -12.198 3.281 1.00 0.88 H new ATOM 0 HB3 LYS A 3 7.242 -11.642 1.627 1.00 0.88 H new ATOM 0 HG2 LYS A 3 9.884 -12.056 3.097 1.00 0.84 H new ATOM 0 HG3 LYS A 3 9.197 -13.150 1.913 1.00 0.84 H new ATOM 0 HD2 LYS A 3 9.266 -11.214 0.229 1.00 2.02 H new ATOM 0 HD3 LYS A 3 10.172 -10.301 1.419 1.00 2.02 H new ATOM 0 HE2 LYS A 3 11.015 -12.939 0.135 1.00 3.03 H new ATOM 0 HE3 LYS A 3 11.709 -11.361 -0.182 1.00 3.03 H new ATOM 0 HZ1 LYS A 3 13.109 -12.577 1.293 1.00 3.71 H new ATOM 0 HZ2 LYS A 3 12.428 -11.279 2.149 1.00 3.71 H new ATOM 0 HZ3 LYS A 3 11.833 -12.853 2.379 1.00 3.71 H new ATOM 43 N TYR A 4 6.080 -9.146 1.649 1.00 0.49 N ATOM 44 CA TYR A 4 5.471 -8.314 0.624 1.00 0.51 C ATOM 45 C TYR A 4 5.595 -6.820 0.906 1.00 0.42 C ATOM 46 O TYR A 4 5.421 -6.006 0.000 1.00 0.52 O ATOM 47 CB TYR A 4 4.003 -8.693 0.474 1.00 0.53 C ATOM 48 CG TYR A 4 3.177 -8.686 1.747 1.00 0.41 C ATOM 49 CD1 TYR A 4 2.714 -7.470 2.285 1.00 0.40 C ATOM 50 CD2 TYR A 4 2.781 -9.904 2.334 1.00 0.46 C ATOM 51 CE1 TYR A 4 1.887 -7.474 3.419 1.00 0.46 C ATOM 52 CE2 TYR A 4 1.925 -9.905 3.447 1.00 0.41 C ATOM 53 CZ TYR A 4 1.467 -8.690 3.982 1.00 0.39 C ATOM 54 OH TYR A 4 0.625 -8.682 5.051 1.00 0.54 O ATOM 0 H TYR A 4 5.412 -9.736 2.146 1.00 0.49 H new ATOM 0 HA TYR A 4 6.014 -8.499 -0.303 1.00 0.51 H new ATOM 0 HB2 TYR A 4 3.543 -8.007 -0.237 1.00 0.53 H new ATOM 0 HB3 TYR A 4 3.949 -9.690 0.036 1.00 0.53 H new ATOM 0 HD1 TYR A 4 2.995 -6.534 1.825 1.00 0.40 H new ATOM 0 HD2 TYR A 4 3.137 -10.839 1.927 1.00 0.46 H new ATOM 0 HE1 TYR A 4 1.573 -6.539 3.860 1.00 0.46 H new ATOM 0 HE2 TYR A 4 1.619 -10.840 3.892 1.00 0.41 H new ATOM 0 HH TYR A 4 0.429 -9.604 5.320 1.00 0.54 H new ATOM 64 N CYS A 5 5.895 -6.452 2.151 1.00 0.29 N ATOM 65 CA CYS A 5 6.024 -5.055 2.551 1.00 0.30 C ATOM 66 C CYS A 5 7.063 -4.313 1.707 1.00 0.30 C ATOM 67 O CYS A 5 7.045 -3.088 1.637 1.00 0.35 O ATOM 68 CB CYS A 5 6.331 -4.956 4.048 1.00 0.33 C ATOM 69 SG CYS A 5 5.593 -3.499 4.807 1.00 0.93 S ATOM 0 H CYS A 5 6.055 -7.115 2.909 1.00 0.29 H new ATOM 0 HA CYS A 5 5.069 -4.562 2.368 1.00 0.30 H new ATOM 0 HB2 CYS A 5 5.963 -5.850 4.551 1.00 0.33 H new ATOM 0 HB3 CYS A 5 7.411 -4.930 4.193 1.00 0.33 H new ATOM 74 N LYS A 6 7.962 -5.060 1.055 1.00 0.29 N ATOM 75 CA LYS A 6 8.962 -4.555 0.143 1.00 0.30 C ATOM 76 C LYS A 6 8.388 -3.998 -1.169 1.00 0.28 C ATOM 77 O LYS A 6 9.095 -3.282 -1.878 1.00 0.33 O ATOM 78 CB LYS A 6 9.989 -5.676 -0.081 1.00 0.36 C ATOM 79 CG LYS A 6 11.268 -5.105 -0.692 1.00 1.56 C ATOM 80 CD LYS A 6 12.507 -5.956 -0.378 1.00 1.94 C ATOM 81 CE LYS A 6 12.560 -7.284 -1.146 1.00 2.83 C ATOM 82 NZ LYS A 6 12.687 -7.090 -2.608 1.00 4.44 N ATOM 0 H LYS A 6 8.003 -6.074 1.162 1.00 0.29 H new ATOM 0 HA LYS A 6 9.444 -3.686 0.590 1.00 0.30 H new ATOM 0 HB2 LYS A 6 10.217 -6.165 0.866 1.00 0.36 H new ATOM 0 HB3 LYS A 6 9.570 -6.436 -0.740 1.00 0.36 H new ATOM 0 HG2 LYS A 6 11.148 -5.031 -1.773 1.00 1.56 H new ATOM 0 HG3 LYS A 6 11.424 -4.093 -0.319 1.00 1.56 H new ATOM 0 HD2 LYS A 6 13.401 -5.378 -0.610 1.00 1.94 H new ATOM 0 HD3 LYS A 6 12.531 -6.165 0.692 1.00 1.94 H new ATOM 0 HE2 LYS A 6 13.403 -7.874 -0.787 1.00 2.83 H new ATOM 0 HE3 LYS A 6 11.657 -7.857 -0.936 1.00 2.83 H new ATOM 0 HZ1 LYS A 6 12.888 -8.003 -3.063 1.00 4.44 H new ATOM 0 HZ2 LYS A 6 11.798 -6.703 -2.985 1.00 4.44 H new ATOM 0 HZ3 LYS A 6 13.464 -6.427 -2.804 1.00 4.44 H new ATOM 96 N LEU A 7 7.151 -4.347 -1.538 1.00 0.28 N ATOM 97 CA LEU A 7 6.583 -3.950 -2.824 1.00 0.31 C ATOM 98 C LEU A 7 6.389 -2.418 -2.915 1.00 0.32 C ATOM 99 O LEU A 7 5.969 -1.810 -1.931 1.00 0.33 O ATOM 100 CB LEU A 7 5.253 -4.679 -3.032 1.00 0.34 C ATOM 101 CG LEU A 7 5.422 -6.189 -3.283 1.00 0.42 C ATOM 102 CD1 LEU A 7 4.240 -7.021 -2.773 1.00 0.34 C ATOM 103 CD2 LEU A 7 5.561 -6.456 -4.787 1.00 0.77 C ATOM 0 H LEU A 7 6.524 -4.906 -0.959 1.00 0.28 H new ATOM 0 HA LEU A 7 7.280 -4.229 -3.614 1.00 0.31 H new ATOM 0 HB2 LEU A 7 4.624 -4.531 -2.154 1.00 0.34 H new ATOM 0 HB3 LEU A 7 4.730 -4.233 -3.878 1.00 0.34 H new ATOM 0 HG LEU A 7 6.316 -6.487 -2.735 1.00 0.42 H new ATOM 0 HD11 LEU A 7 4.421 -8.076 -2.980 1.00 0.34 H new ATOM 0 HD12 LEU A 7 4.130 -6.876 -1.698 1.00 0.34 H new ATOM 0 HD13 LEU A 7 3.327 -6.704 -3.277 1.00 0.34 H new ATOM 0 HD21 LEU A 7 5.680 -7.526 -4.957 1.00 0.77 H new ATOM 0 HD22 LEU A 7 4.668 -6.104 -5.303 1.00 0.77 H new ATOM 0 HD23 LEU A 7 6.434 -5.928 -5.171 1.00 0.77 H new ATOM 115 N PRO A 8 6.672 -1.791 -4.074 1.00 0.39 N ATOM 116 CA PRO A 8 6.683 -0.337 -4.263 1.00 0.45 C ATOM 117 C PRO A 8 5.275 0.261 -4.440 1.00 0.45 C ATOM 118 O PRO A 8 4.271 -0.438 -4.274 1.00 0.37 O ATOM 119 CB PRO A 8 7.546 -0.127 -5.514 1.00 0.55 C ATOM 120 CG PRO A 8 7.222 -1.363 -6.350 1.00 0.55 C ATOM 121 CD PRO A 8 7.130 -2.456 -5.285 1.00 0.44 C ATOM 0 HA PRO A 8 7.077 0.174 -3.385 1.00 0.45 H new ATOM 0 HB2 PRO A 8 7.288 0.795 -6.035 1.00 0.55 H new ATOM 0 HB3 PRO A 8 8.607 -0.069 -5.270 1.00 0.55 H new ATOM 0 HG2 PRO A 8 6.287 -1.250 -6.899 1.00 0.55 H new ATOM 0 HG3 PRO A 8 8.000 -1.574 -7.084 1.00 0.55 H new ATOM 0 HD2 PRO A 8 6.435 -3.240 -5.588 1.00 0.44 H new ATOM 0 HD3 PRO A 8 8.098 -2.932 -5.128 1.00 0.44 H new ATOM 129 N LEU A 9 5.203 1.563 -4.780 1.00 0.58 N ATOM 130 CA LEU A 9 3.930 2.276 -4.892 1.00 0.44 C ATOM 131 C LEU A 9 3.130 1.787 -6.094 1.00 0.49 C ATOM 132 O LEU A 9 3.154 2.368 -7.178 1.00 1.08 O ATOM 133 CB LEU A 9 4.132 3.793 -4.938 1.00 0.37 C ATOM 134 CG LEU A 9 2.795 4.551 -5.065 1.00 0.30 C ATOM 135 CD1 LEU A 9 1.708 4.069 -4.091 1.00 0.31 C ATOM 136 CD2 LEU A 9 3.044 6.047 -4.853 1.00 0.36 C ATOM 0 H LEU A 9 6.021 2.139 -4.981 1.00 0.58 H new ATOM 0 HA LEU A 9 3.353 2.055 -3.994 1.00 0.44 H new ATOM 0 HB2 LEU A 9 4.648 4.117 -4.034 1.00 0.37 H new ATOM 0 HB3 LEU A 9 4.774 4.048 -5.781 1.00 0.37 H new ATOM 0 HG LEU A 9 2.417 4.349 -6.067 1.00 0.30 H new ATOM 0 HD11 LEU A 9 0.799 4.651 -4.243 1.00 0.31 H new ATOM 0 HD12 LEU A 9 1.498 3.015 -4.273 1.00 0.31 H new ATOM 0 HD13 LEU A 9 2.055 4.199 -3.066 1.00 0.31 H new ATOM 0 HD21 LEU A 9 2.102 6.589 -4.942 1.00 0.36 H new ATOM 0 HD22 LEU A 9 3.464 6.209 -3.860 1.00 0.36 H new ATOM 0 HD23 LEU A 9 3.743 6.410 -5.606 1.00 0.36 H new ATOM 148 N ARG A 10 2.413 0.689 -5.895 1.00 0.42 N ATOM 149 CA ARG A 10 1.800 -0.032 -6.986 1.00 0.42 C ATOM 150 C ARG A 10 0.359 0.441 -7.086 1.00 0.40 C ATOM 151 O ARG A 10 -0.556 -0.235 -6.616 1.00 0.45 O ATOM 152 CB ARG A 10 1.950 -1.530 -6.706 1.00 0.51 C ATOM 153 CG ARG A 10 1.440 -2.459 -7.809 1.00 0.55 C ATOM 154 CD ARG A 10 2.220 -2.385 -9.124 1.00 0.77 C ATOM 155 NE ARG A 10 1.610 -3.316 -10.086 1.00 1.44 N ATOM 156 CZ ARG A 10 2.199 -4.274 -10.819 1.00 1.92 C ATOM 157 NH1 ARG A 10 3.520 -4.480 -10.758 1.00 2.52 N ATOM 158 NH2 ARG A 10 1.444 -5.034 -11.619 1.00 2.84 N ATOM 0 H ARG A 10 2.245 0.280 -4.976 1.00 0.42 H new ATOM 0 HA ARG A 10 2.271 0.154 -7.951 1.00 0.42 H new ATOM 0 HB2 ARG A 10 3.004 -1.746 -6.532 1.00 0.51 H new ATOM 0 HB3 ARG A 10 1.420 -1.765 -5.783 1.00 0.51 H new ATOM 0 HG2 ARG A 10 1.470 -3.485 -7.443 1.00 0.55 H new ATOM 0 HG3 ARG A 10 0.395 -2.222 -8.009 1.00 0.55 H new ATOM 0 HD2 ARG A 10 2.202 -1.369 -9.518 1.00 0.77 H new ATOM 0 HD3 ARG A 10 3.266 -2.644 -8.958 1.00 0.77 H new ATOM 0 HE ARG A 10 0.602 -3.221 -10.213 1.00 1.44 H new ATOM 0 HH11 ARG A 10 4.098 -3.904 -10.146 1.00 2.52 H new ATOM 0 HH12 ARG A 10 3.948 -5.213 -11.323 1.00 2.52 H new ATOM 0 HH21 ARG A 10 0.437 -4.881 -11.666 1.00 2.84 H new ATOM 0 HH22 ARG A 10 1.875 -5.766 -12.183 1.00 2.84 H new ATOM 172 N ILE A 11 0.168 1.628 -7.661 1.00 0.38 N ATOM 173 CA ILE A 11 -1.155 2.212 -7.851 1.00 0.37 C ATOM 174 C ILE A 11 -2.013 1.285 -8.713 1.00 0.32 C ATOM 175 O ILE A 11 -3.214 1.158 -8.474 1.00 0.37 O ATOM 176 CB ILE A 11 -1.055 3.628 -8.450 1.00 0.40 C ATOM 177 CG1 ILE A 11 -0.129 4.484 -7.566 1.00 0.57 C ATOM 178 CG2 ILE A 11 -2.462 4.235 -8.572 1.00 0.41 C ATOM 179 CD1 ILE A 11 -0.135 5.977 -7.901 1.00 1.50 C ATOM 0 H ILE A 11 0.929 2.211 -8.008 1.00 0.38 H new ATOM 0 HA ILE A 11 -1.640 2.315 -6.880 1.00 0.37 H new ATOM 0 HB ILE A 11 -0.626 3.592 -9.451 1.00 0.40 H new ATOM 0 HG12 ILE A 11 -0.423 4.357 -6.524 1.00 0.57 H new ATOM 0 HG13 ILE A 11 0.890 4.108 -7.658 1.00 0.57 H new ATOM 0 HG21 ILE A 11 -2.391 5.237 -8.996 1.00 0.41 H new ATOM 0 HG22 ILE A 11 -3.073 3.609 -9.222 1.00 0.41 H new ATOM 0 HG23 ILE A 11 -2.921 4.291 -7.585 1.00 0.41 H new ATOM 0 HD11 ILE A 11 0.544 6.503 -7.230 1.00 1.50 H new ATOM 0 HD12 ILE A 11 0.190 6.120 -8.932 1.00 1.50 H new ATOM 0 HD13 ILE A 11 -1.143 6.373 -7.780 1.00 1.50 H new ATOM 191 N GLY A 12 -1.388 0.633 -9.698 1.00 0.33 N ATOM 192 CA GLY A 12 -2.055 -0.201 -10.682 1.00 0.39 C ATOM 193 C GLY A 12 -2.641 0.691 -11.783 1.00 0.51 C ATOM 194 O GLY A 12 -3.147 1.770 -11.484 1.00 0.67 O ATOM 0 H GLY A 12 -0.378 0.677 -9.830 1.00 0.33 H new ATOM 0 HA2 GLY A 12 -1.350 -0.913 -11.111 1.00 0.39 H new ATOM 0 HA3 GLY A 12 -2.846 -0.782 -10.208 1.00 0.39 H new ATOM 198 N PRO A 13 -2.573 0.288 -13.059 1.00 0.79 N ATOM 199 CA PRO A 13 -2.938 1.144 -14.178 1.00 1.00 C ATOM 200 C PRO A 13 -4.448 1.097 -14.461 1.00 0.71 C ATOM 201 O PRO A 13 -4.852 1.166 -15.621 1.00 0.89 O ATOM 202 CB PRO A 13 -2.115 0.584 -15.344 1.00 1.52 C ATOM 203 CG PRO A 13 -2.117 -0.918 -15.054 1.00 1.57 C ATOM 204 CD PRO A 13 -2.003 -0.960 -13.528 1.00 1.13 C ATOM 0 HA PRO A 13 -2.729 2.197 -13.990 1.00 1.00 H new ATOM 0 HB2 PRO A 13 -2.569 0.812 -16.308 1.00 1.52 H new ATOM 0 HB3 PRO A 13 -1.105 0.993 -15.362 1.00 1.52 H new ATOM 0 HG2 PRO A 13 -3.030 -1.398 -15.406 1.00 1.57 H new ATOM 0 HG3 PRO A 13 -1.283 -1.426 -15.538 1.00 1.57 H new ATOM 0 HD2 PRO A 13 -2.541 -1.815 -13.118 1.00 1.13 H new ATOM 0 HD3 PRO A 13 -0.963 -1.058 -13.215 1.00 1.13 H new ATOM 212 N CYS A 14 -5.295 0.974 -13.433 1.00 0.58 N ATOM 213 CA CYS A 14 -6.740 0.990 -13.620 1.00 0.41 C ATOM 214 C CYS A 14 -7.265 2.423 -13.500 1.00 0.58 C ATOM 215 O CYS A 14 -6.571 3.313 -13.015 1.00 0.90 O ATOM 216 CB CYS A 14 -7.427 0.027 -12.643 1.00 0.44 C ATOM 217 SG CYS A 14 -8.057 -1.481 -13.406 1.00 0.82 S ATOM 0 H CYS A 14 -4.999 0.862 -12.463 1.00 0.58 H new ATOM 0 HA CYS A 14 -6.979 0.636 -14.623 1.00 0.41 H new ATOM 0 HB2 CYS A 14 -6.719 -0.244 -11.860 1.00 0.44 H new ATOM 0 HB3 CYS A 14 -8.253 0.548 -12.159 1.00 0.44 H new ATOM 222 N LYS A 15 -8.515 2.644 -13.910 1.00 0.72 N ATOM 223 CA LYS A 15 -9.118 3.960 -14.074 1.00 1.09 C ATOM 224 C LYS A 15 -10.067 4.214 -12.903 1.00 1.01 C ATOM 225 O LYS A 15 -11.229 4.588 -13.086 1.00 1.47 O ATOM 226 CB LYS A 15 -9.837 4.010 -15.430 1.00 1.55 C ATOM 227 CG LYS A 15 -10.124 5.457 -15.864 1.00 2.40 C ATOM 228 CD LYS A 15 -11.302 5.555 -16.842 1.00 3.35 C ATOM 229 CE LYS A 15 -12.647 5.789 -16.135 1.00 4.90 C ATOM 230 NZ LYS A 15 -12.972 4.740 -15.149 1.00 5.88 N ATOM 0 H LYS A 15 -9.154 1.884 -14.144 1.00 0.72 H new ATOM 0 HA LYS A 15 -8.364 4.747 -14.069 1.00 1.09 H new ATOM 0 HB2 LYS A 15 -9.225 3.517 -16.186 1.00 1.55 H new ATOM 0 HB3 LYS A 15 -10.773 3.456 -15.367 1.00 1.55 H new ATOM 0 HG2 LYS A 15 -10.337 6.062 -14.982 1.00 2.40 H new ATOM 0 HG3 LYS A 15 -9.233 5.876 -16.331 1.00 2.40 H new ATOM 0 HD2 LYS A 15 -11.119 6.369 -17.543 1.00 3.35 H new ATOM 0 HD3 LYS A 15 -11.359 4.637 -17.427 1.00 3.35 H new ATOM 0 HE2 LYS A 15 -12.624 6.756 -15.633 1.00 4.90 H new ATOM 0 HE3 LYS A 15 -13.440 5.836 -16.881 1.00 4.90 H new ATOM 0 HZ1 LYS A 15 -13.932 4.896 -14.780 1.00 5.88 H new ATOM 0 HZ2 LYS A 15 -12.924 3.807 -15.606 1.00 5.88 H new ATOM 0 HZ3 LYS A 15 -12.290 4.777 -14.365 1.00 5.88 H new ATOM 244 N ARG A 16 -9.557 3.946 -11.707 1.00 0.56 N ATOM 245 CA ARG A 16 -10.217 4.085 -10.418 1.00 0.47 C ATOM 246 C ARG A 16 -9.321 4.827 -9.420 1.00 0.43 C ATOM 247 O ARG A 16 -8.156 5.089 -9.710 1.00 0.53 O ATOM 248 CB ARG A 16 -10.577 2.685 -9.904 1.00 0.57 C ATOM 249 CG ARG A 16 -12.022 2.290 -10.228 1.00 0.82 C ATOM 250 CD ARG A 16 -12.895 2.399 -8.963 1.00 1.81 C ATOM 251 NE ARG A 16 -14.249 2.864 -9.274 1.00 2.50 N ATOM 252 CZ ARG A 16 -15.333 2.727 -8.491 1.00 3.70 C ATOM 253 NH1 ARG A 16 -15.256 2.046 -7.341 1.00 4.57 N ATOM 254 NH2 ARG A 16 -16.492 3.284 -8.860 1.00 4.80 N ATOM 0 H ARG A 16 -8.602 3.601 -11.607 1.00 0.56 H new ATOM 0 HA ARG A 16 -11.125 4.677 -10.531 1.00 0.47 H new ATOM 0 HB2 ARG A 16 -9.898 1.955 -10.344 1.00 0.57 H new ATOM 0 HB3 ARG A 16 -10.428 2.649 -8.825 1.00 0.57 H new ATOM 0 HG2 ARG A 16 -12.418 2.938 -11.010 1.00 0.82 H new ATOM 0 HG3 ARG A 16 -12.051 1.271 -10.613 1.00 0.82 H new ATOM 0 HD2 ARG A 16 -12.948 1.427 -8.473 1.00 1.81 H new ATOM 0 HD3 ARG A 16 -12.428 3.086 -8.257 1.00 1.81 H new ATOM 0 HE ARG A 16 -14.382 3.336 -10.168 1.00 2.50 H new ATOM 0 HH11 ARG A 16 -14.371 1.627 -7.054 1.00 4.57 H new ATOM 0 HH12 ARG A 16 -16.082 1.946 -6.751 1.00 4.57 H new ATOM 0 HH21 ARG A 16 -16.550 3.810 -9.732 1.00 4.80 H new ATOM 0 HH22 ARG A 16 -17.317 3.183 -8.269 1.00 4.80 H new ATOM 268 N LYS A 17 -9.888 5.157 -8.254 1.00 0.41 N ATOM 269 CA LYS A 17 -9.209 5.793 -7.132 1.00 0.50 C ATOM 270 C LYS A 17 -9.953 5.400 -5.844 1.00 0.39 C ATOM 271 O LYS A 17 -11.108 5.794 -5.670 1.00 0.53 O ATOM 272 CB LYS A 17 -9.113 7.313 -7.368 1.00 0.74 C ATOM 273 CG LYS A 17 -10.457 8.044 -7.474 1.00 1.84 C ATOM 274 CD LYS A 17 -10.232 9.486 -7.951 1.00 2.23 C ATOM 275 CE LYS A 17 -11.538 10.291 -7.996 1.00 3.88 C ATOM 276 NZ LYS A 17 -12.093 10.530 -6.645 1.00 4.96 N ATOM 0 H LYS A 17 -10.874 4.978 -8.064 1.00 0.41 H new ATOM 0 HA LYS A 17 -8.179 5.451 -7.032 1.00 0.50 H new ATOM 0 HB2 LYS A 17 -8.540 7.756 -6.553 1.00 0.74 H new ATOM 0 HB3 LYS A 17 -8.550 7.487 -8.285 1.00 0.74 H new ATOM 0 HG2 LYS A 17 -11.112 7.520 -8.170 1.00 1.84 H new ATOM 0 HG3 LYS A 17 -10.957 8.046 -6.505 1.00 1.84 H new ATOM 0 HD2 LYS A 17 -9.525 9.981 -7.286 1.00 2.23 H new ATOM 0 HD3 LYS A 17 -9.781 9.473 -8.943 1.00 2.23 H new ATOM 0 HE2 LYS A 17 -11.357 11.247 -8.487 1.00 3.88 H new ATOM 0 HE3 LYS A 17 -12.272 9.757 -8.599 1.00 3.88 H new ATOM 0 HZ1 LYS A 17 -12.906 11.175 -6.713 1.00 4.96 H new ATOM 0 HZ2 LYS A 17 -12.401 9.627 -6.231 1.00 4.96 H new ATOM 0 HZ3 LYS A 17 -11.363 10.957 -6.040 1.00 4.96 H new ATOM 290 N ILE A 18 -9.353 4.549 -5.008 1.00 0.32 N ATOM 291 CA ILE A 18 -9.843 4.175 -3.687 1.00 0.28 C ATOM 292 C ILE A 18 -8.755 4.480 -2.648 1.00 0.24 C ATOM 293 O ILE A 18 -7.695 3.854 -2.715 1.00 0.26 O ATOM 294 CB ILE A 18 -10.189 2.673 -3.668 1.00 0.45 C ATOM 295 CG1 ILE A 18 -11.333 2.355 -4.643 1.00 0.63 C ATOM 296 CG2 ILE A 18 -10.594 2.218 -2.260 1.00 0.59 C ATOM 297 CD1 ILE A 18 -10.818 1.767 -5.955 1.00 1.03 C ATOM 0 H ILE A 18 -8.477 4.085 -5.247 1.00 0.32 H new ATOM 0 HA ILE A 18 -10.742 4.744 -3.449 1.00 0.28 H new ATOM 0 HB ILE A 18 -9.293 2.135 -3.978 1.00 0.45 H new ATOM 0 HG12 ILE A 18 -12.023 1.652 -4.176 1.00 0.63 H new ATOM 0 HG13 ILE A 18 -11.897 3.265 -4.850 1.00 0.63 H new ATOM 0 HG21 ILE A 18 -10.833 1.155 -2.276 1.00 0.59 H new ATOM 0 HG22 ILE A 18 -9.769 2.395 -1.569 1.00 0.59 H new ATOM 0 HG23 ILE A 18 -11.468 2.781 -1.933 1.00 0.59 H new ATOM 0 HD11 ILE A 18 -11.660 1.557 -6.615 1.00 1.03 H new ATOM 0 HD12 ILE A 18 -10.149 2.481 -6.436 1.00 1.03 H new ATOM 0 HD13 ILE A 18 -10.277 0.843 -5.752 1.00 1.03 H new ATOM 309 N PRO A 19 -8.998 5.347 -1.648 1.00 0.26 N ATOM 310 CA PRO A 19 -7.996 5.646 -0.640 1.00 0.27 C ATOM 311 C PRO A 19 -7.618 4.372 0.121 1.00 0.25 C ATOM 312 O PRO A 19 -8.489 3.616 0.559 1.00 0.37 O ATOM 313 CB PRO A 19 -8.596 6.728 0.261 1.00 0.39 C ATOM 314 CG PRO A 19 -10.101 6.577 0.059 1.00 0.44 C ATOM 315 CD PRO A 19 -10.218 6.093 -1.387 1.00 0.37 C ATOM 0 HA PRO A 19 -7.067 6.014 -1.076 1.00 0.27 H new ATOM 0 HB2 PRO A 19 -8.316 6.581 1.304 1.00 0.39 H new ATOM 0 HB3 PRO A 19 -8.252 7.722 -0.024 1.00 0.39 H new ATOM 0 HG2 PRO A 19 -10.530 5.860 0.759 1.00 0.44 H new ATOM 0 HG3 PRO A 19 -10.623 7.522 0.210 1.00 0.44 H new ATOM 0 HD2 PRO A 19 -11.098 5.464 -1.520 1.00 0.37 H new ATOM 0 HD3 PRO A 19 -10.319 6.933 -2.075 1.00 0.37 H new ATOM 323 N SER A 20 -6.312 4.117 0.235 1.00 0.20 N ATOM 324 CA SER A 20 -5.726 3.035 1.008 1.00 0.20 C ATOM 325 C SER A 20 -4.410 3.551 1.591 1.00 0.16 C ATOM 326 O SER A 20 -3.978 4.660 1.279 1.00 0.15 O ATOM 327 CB SER A 20 -5.483 1.803 0.118 1.00 0.25 C ATOM 328 OG SER A 20 -6.646 1.480 -0.614 1.00 0.36 O ATOM 0 H SER A 20 -5.608 4.689 -0.233 1.00 0.20 H new ATOM 0 HA SER A 20 -6.400 2.726 1.807 1.00 0.20 H new ATOM 0 HB2 SER A 20 -4.659 2.000 -0.567 1.00 0.25 H new ATOM 0 HB3 SER A 20 -5.188 0.954 0.735 1.00 0.25 H new ATOM 0 HG SER A 20 -6.472 0.696 -1.175 1.00 0.36 H new ATOM 334 N PHE A 21 -3.762 2.719 2.401 1.00 0.22 N ATOM 335 CA PHE A 21 -2.425 2.934 2.925 1.00 0.20 C ATOM 336 C PHE A 21 -1.553 1.777 2.455 1.00 0.20 C ATOM 337 O PHE A 21 -2.037 0.646 2.382 1.00 0.28 O ATOM 338 CB PHE A 21 -2.437 3.031 4.458 1.00 0.26 C ATOM 339 CG PHE A 21 -3.273 4.168 5.009 1.00 0.21 C ATOM 340 CD1 PHE A 21 -4.660 4.002 5.180 1.00 0.25 C ATOM 341 CD2 PHE A 21 -2.663 5.376 5.395 1.00 0.26 C ATOM 342 CE1 PHE A 21 -5.427 5.026 5.760 1.00 0.34 C ATOM 343 CE2 PHE A 21 -3.431 6.404 5.967 1.00 0.29 C ATOM 344 CZ PHE A 21 -4.812 6.225 6.158 1.00 0.33 C ATOM 0 H PHE A 21 -4.174 1.842 2.721 1.00 0.22 H new ATOM 0 HA PHE A 21 -2.026 3.879 2.557 1.00 0.20 H new ATOM 0 HB2 PHE A 21 -2.810 2.092 4.866 1.00 0.26 H new ATOM 0 HB3 PHE A 21 -1.412 3.147 4.810 1.00 0.26 H new ATOM 0 HD1 PHE A 21 -5.136 3.085 4.865 1.00 0.25 H new ATOM 0 HD2 PHE A 21 -1.601 5.513 5.251 1.00 0.26 H new ATOM 0 HE1 PHE A 21 -6.489 4.892 5.900 1.00 0.34 H new ATOM 0 HE2 PHE A 21 -2.961 7.331 6.260 1.00 0.29 H new ATOM 0 HZ PHE A 21 -5.401 7.009 6.611 1.00 0.33 H new ATOM 354 N TYR A 22 -0.293 2.054 2.116 1.00 0.18 N ATOM 355 CA TYR A 22 0.708 1.059 1.787 1.00 0.19 C ATOM 356 C TYR A 22 1.981 1.416 2.542 1.00 0.18 C ATOM 357 O TYR A 22 2.086 2.516 3.086 1.00 0.21 O ATOM 358 CB TYR A 22 0.961 1.014 0.273 1.00 0.22 C ATOM 359 CG TYR A 22 2.013 1.955 -0.277 1.00 0.29 C ATOM 360 CD1 TYR A 22 1.878 3.346 -0.126 1.00 0.44 C ATOM 361 CD2 TYR A 22 3.163 1.426 -0.896 1.00 0.45 C ATOM 362 CE1 TYR A 22 2.900 4.201 -0.566 1.00 0.64 C ATOM 363 CE2 TYR A 22 4.174 2.283 -1.354 1.00 0.63 C ATOM 364 CZ TYR A 22 4.037 3.669 -1.199 1.00 0.70 C ATOM 365 OH TYR A 22 5.017 4.506 -1.639 1.00 0.94 O ATOM 0 H TYR A 22 0.062 3.009 2.064 1.00 0.18 H new ATOM 0 HA TYR A 22 0.363 0.067 2.079 1.00 0.19 H new ATOM 0 HB2 TYR A 22 1.245 -0.004 0.007 1.00 0.22 H new ATOM 0 HB3 TYR A 22 0.019 1.225 -0.234 1.00 0.22 H new ATOM 0 HD1 TYR A 22 0.988 3.756 0.328 1.00 0.44 H new ATOM 0 HD2 TYR A 22 3.266 0.358 -1.018 1.00 0.45 H new ATOM 0 HE1 TYR A 22 2.813 5.267 -0.418 1.00 0.64 H new ATOM 0 HE2 TYR A 22 5.056 1.876 -1.825 1.00 0.63 H new ATOM 0 HH TYR A 22 4.897 5.391 -1.236 1.00 0.94 H new ATOM 375 N TYR A 23 2.951 0.504 2.549 1.00 0.19 N ATOM 376 CA TYR A 23 4.248 0.737 3.152 1.00 0.19 C ATOM 377 C TYR A 23 5.240 1.131 2.066 1.00 0.22 C ATOM 378 O TYR A 23 5.581 0.310 1.214 1.00 0.28 O ATOM 379 CB TYR A 23 4.691 -0.520 3.888 1.00 0.21 C ATOM 380 CG TYR A 23 5.916 -0.310 4.752 1.00 0.23 C ATOM 381 CD1 TYR A 23 5.785 0.091 6.090 1.00 0.36 C ATOM 382 CD2 TYR A 23 7.188 -0.650 4.254 1.00 0.34 C ATOM 383 CE1 TYR A 23 6.894 0.077 6.950 1.00 0.39 C ATOM 384 CE2 TYR A 23 8.291 -0.712 5.124 1.00 0.44 C ATOM 385 CZ TYR A 23 8.134 -0.374 6.480 1.00 0.44 C ATOM 386 OH TYR A 23 9.180 -0.498 7.343 1.00 0.64 O ATOM 0 H TYR A 23 2.852 -0.421 2.132 1.00 0.19 H new ATOM 0 HA TYR A 23 4.195 1.551 3.875 1.00 0.19 H new ATOM 0 HB2 TYR A 23 3.871 -0.874 4.513 1.00 0.21 H new ATOM 0 HB3 TYR A 23 4.899 -1.304 3.160 1.00 0.21 H new ATOM 0 HD1 TYR A 23 4.823 0.413 6.461 1.00 0.36 H new ATOM 0 HD2 TYR A 23 7.317 -0.863 3.203 1.00 0.34 H new ATOM 0 HE1 TYR A 23 6.792 0.413 7.971 1.00 0.39 H new ATOM 0 HE2 TYR A 23 9.257 -1.019 4.751 1.00 0.44 H new ATOM 0 HH TYR A 23 9.967 -0.823 6.858 1.00 0.64 H new ATOM 396 N LYS A 24 5.727 2.372 2.088 1.00 0.23 N ATOM 397 CA LYS A 24 6.726 2.797 1.127 1.00 0.30 C ATOM 398 C LYS A 24 8.062 2.209 1.549 1.00 0.27 C ATOM 399 O LYS A 24 8.813 2.889 2.233 1.00 0.33 O ATOM 400 CB LYS A 24 6.768 4.332 1.075 1.00 0.42 C ATOM 401 CG LYS A 24 7.756 4.840 0.012 1.00 0.58 C ATOM 402 CD LYS A 24 7.682 6.365 -0.137 1.00 1.32 C ATOM 403 CE LYS A 24 8.712 6.846 -1.169 1.00 1.43 C ATOM 404 NZ LYS A 24 8.581 8.288 -1.464 1.00 2.39 N ATOM 0 H LYS A 24 5.445 3.089 2.756 1.00 0.23 H new ATOM 0 HA LYS A 24 6.485 2.444 0.124 1.00 0.30 H new ATOM 0 HB2 LYS A 24 5.771 4.716 0.858 1.00 0.42 H new ATOM 0 HB3 LYS A 24 7.054 4.721 2.052 1.00 0.42 H new ATOM 0 HG2 LYS A 24 8.770 4.548 0.286 1.00 0.58 H new ATOM 0 HG3 LYS A 24 7.537 4.368 -0.946 1.00 0.58 H new ATOM 0 HD2 LYS A 24 6.680 6.659 -0.448 1.00 1.32 H new ATOM 0 HD3 LYS A 24 7.870 6.842 0.825 1.00 1.32 H new ATOM 0 HE2 LYS A 24 9.717 6.643 -0.798 1.00 1.43 H new ATOM 0 HE3 LYS A 24 8.592 6.277 -2.091 1.00 1.43 H new ATOM 0 HZ1 LYS A 24 9.297 8.565 -2.165 1.00 2.39 H new ATOM 0 HZ2 LYS A 24 7.632 8.480 -1.844 1.00 2.39 H new ATOM 0 HZ3 LYS A 24 8.722 8.835 -0.591 1.00 2.39 H new ATOM 418 N TRP A 25 8.406 0.988 1.130 1.00 0.35 N ATOM 419 CA TRP A 25 9.683 0.366 1.489 1.00 0.38 C ATOM 420 C TRP A 25 10.878 1.262 1.153 1.00 0.41 C ATOM 421 O TRP A 25 11.901 1.226 1.830 1.00 0.49 O ATOM 422 CB TRP A 25 9.835 -0.992 0.803 1.00 0.49 C ATOM 423 CG TRP A 25 11.085 -1.739 1.171 1.00 0.60 C ATOM 424 CD1 TRP A 25 12.275 -1.634 0.538 1.00 0.76 C ATOM 425 CD2 TRP A 25 11.299 -2.697 2.254 1.00 0.69 C ATOM 426 NE1 TRP A 25 13.212 -2.430 1.165 1.00 0.90 N ATOM 427 CE2 TRP A 25 12.664 -3.110 2.233 1.00 0.89 C ATOM 428 CE3 TRP A 25 10.467 -3.294 3.222 1.00 0.73 C ATOM 429 CZ2 TRP A 25 13.184 -4.034 3.152 1.00 1.10 C ATOM 430 CZ3 TRP A 25 10.968 -4.233 4.140 1.00 0.98 C ATOM 431 CH2 TRP A 25 12.330 -4.586 4.122 1.00 1.14 C ATOM 0 H TRP A 25 7.813 0.407 0.537 1.00 0.35 H new ATOM 0 HA TRP A 25 9.673 0.222 2.569 1.00 0.38 H new ATOM 0 HB2 TRP A 25 8.972 -1.609 1.052 1.00 0.49 H new ATOM 0 HB3 TRP A 25 9.820 -0.843 -0.277 1.00 0.49 H new ATOM 0 HD1 TRP A 25 12.464 -1.019 -0.329 1.00 0.76 H new ATOM 0 HE1 TRP A 25 14.187 -2.506 0.875 1.00 0.90 H new ATOM 0 HE3 TRP A 25 9.422 -3.024 3.259 1.00 0.73 H new ATOM 0 HZ2 TRP A 25 14.226 -4.317 3.114 1.00 1.10 H new ATOM 0 HZ3 TRP A 25 10.305 -4.686 4.862 1.00 0.98 H new ATOM 0 HH2 TRP A 25 12.718 -5.280 4.853 1.00 1.14 H new ATOM 442 N LYS A 26 10.747 2.079 0.107 1.00 0.43 N ATOM 443 CA LYS A 26 11.782 3.007 -0.318 1.00 0.49 C ATOM 444 C LYS A 26 12.096 4.070 0.755 1.00 0.48 C ATOM 445 O LYS A 26 13.158 4.683 0.699 1.00 0.72 O ATOM 446 CB LYS A 26 11.349 3.625 -1.659 1.00 0.60 C ATOM 447 CG LYS A 26 12.516 4.003 -2.586 1.00 0.89 C ATOM 448 CD LYS A 26 13.264 2.754 -3.091 1.00 2.20 C ATOM 449 CE LYS A 26 14.099 3.006 -4.356 1.00 2.80 C ATOM 450 NZ LYS A 26 15.158 4.017 -4.154 1.00 3.39 N ATOM 0 H LYS A 26 9.908 2.111 -0.472 1.00 0.43 H new ATOM 0 HA LYS A 26 12.720 2.470 -0.456 1.00 0.49 H new ATOM 0 HB2 LYS A 26 10.701 2.919 -2.179 1.00 0.60 H new ATOM 0 HB3 LYS A 26 10.755 4.517 -1.460 1.00 0.60 H new ATOM 0 HG2 LYS A 26 12.137 4.570 -3.436 1.00 0.89 H new ATOM 0 HG3 LYS A 26 13.210 4.653 -2.053 1.00 0.89 H new ATOM 0 HD2 LYS A 26 13.919 2.389 -2.300 1.00 2.20 H new ATOM 0 HD3 LYS A 26 12.540 1.965 -3.295 1.00 2.20 H new ATOM 0 HE2 LYS A 26 14.554 2.069 -4.677 1.00 2.80 H new ATOM 0 HE3 LYS A 26 13.441 3.333 -5.161 1.00 2.80 H new ATOM 0 HZ1 LYS A 26 15.688 4.146 -5.039 1.00 3.39 H new ATOM 0 HZ2 LYS A 26 14.726 4.921 -3.874 1.00 3.39 H new ATOM 0 HZ3 LYS A 26 15.806 3.697 -3.406 1.00 3.39 H new ATOM 464 N ALA A 27 11.176 4.297 1.704 1.00 0.35 N ATOM 465 CA ALA A 27 11.308 5.208 2.843 1.00 0.40 C ATOM 466 C ALA A 27 11.294 4.457 4.185 1.00 0.39 C ATOM 467 O ALA A 27 11.909 4.900 5.149 1.00 0.67 O ATOM 468 CB ALA A 27 10.146 6.204 2.812 1.00 0.44 C ATOM 0 H ALA A 27 10.273 3.823 1.694 1.00 0.35 H new ATOM 0 HA ALA A 27 12.266 5.721 2.760 1.00 0.40 H new ATOM 0 HB1 ALA A 27 10.232 6.889 3.655 1.00 0.44 H new ATOM 0 HB2 ALA A 27 10.176 6.769 1.881 1.00 0.44 H new ATOM 0 HB3 ALA A 27 9.202 5.664 2.878 1.00 0.44 H new ATOM 474 N LYS A 28 10.567 3.339 4.232 1.00 0.29 N ATOM 475 CA LYS A 28 10.281 2.479 5.369 1.00 0.34 C ATOM 476 C LYS A 28 9.296 3.134 6.347 1.00 0.32 C ATOM 477 O LYS A 28 9.588 3.277 7.531 1.00 0.51 O ATOM 478 CB LYS A 28 11.570 1.925 5.999 1.00 0.53 C ATOM 479 CG LYS A 28 12.363 1.134 4.949 1.00 0.83 C ATOM 480 CD LYS A 28 13.723 0.669 5.477 1.00 1.17 C ATOM 481 CE LYS A 28 14.359 -0.306 4.473 1.00 2.40 C ATOM 482 NZ LYS A 28 15.786 -0.551 4.770 1.00 3.11 N ATOM 0 H LYS A 28 10.122 2.983 3.386 1.00 0.29 H new ATOM 0 HA LYS A 28 9.753 1.595 5.013 1.00 0.34 H new ATOM 0 HB2 LYS A 28 12.177 2.743 6.386 1.00 0.53 H new ATOM 0 HB3 LYS A 28 11.325 1.282 6.844 1.00 0.53 H new ATOM 0 HG2 LYS A 28 11.782 0.267 4.635 1.00 0.83 H new ATOM 0 HG3 LYS A 28 12.512 1.755 4.066 1.00 0.83 H new ATOM 0 HD2 LYS A 28 14.378 1.527 5.631 1.00 1.17 H new ATOM 0 HD3 LYS A 28 13.602 0.183 6.445 1.00 1.17 H new ATOM 0 HE2 LYS A 28 13.817 -1.251 4.492 1.00 2.40 H new ATOM 0 HE3 LYS A 28 14.262 0.097 3.465 1.00 2.40 H new ATOM 0 HZ1 LYS A 28 16.177 -1.213 4.070 1.00 3.11 H new ATOM 0 HZ2 LYS A 28 16.309 0.347 4.727 1.00 3.11 H new ATOM 0 HZ3 LYS A 28 15.877 -0.959 5.722 1.00 3.11 H new ATOM 496 N GLN A 29 8.096 3.477 5.853 1.00 0.29 N ATOM 497 CA GLN A 29 6.955 3.878 6.671 1.00 0.28 C ATOM 498 C GLN A 29 5.643 3.618 5.922 1.00 0.22 C ATOM 499 O GLN A 29 5.646 3.457 4.700 1.00 0.21 O ATOM 500 CB GLN A 29 7.046 5.361 7.079 1.00 0.36 C ATOM 501 CG GLN A 29 7.546 5.542 8.518 1.00 1.68 C ATOM 502 CD GLN A 29 7.097 6.882 9.090 1.00 1.82 C ATOM 503 OE1 GLN A 29 6.170 6.932 9.901 1.00 2.67 O ATOM 504 NE2 GLN A 29 7.720 7.972 8.653 1.00 1.53 N ATOM 0 H GLN A 29 7.894 3.481 4.853 1.00 0.29 H new ATOM 0 HA GLN A 29 6.973 3.277 7.580 1.00 0.28 H new ATOM 0 HB2 GLN A 29 7.717 5.882 6.396 1.00 0.36 H new ATOM 0 HB3 GLN A 29 6.064 5.824 6.977 1.00 0.36 H new ATOM 0 HG2 GLN A 29 7.169 4.732 9.142 1.00 1.68 H new ATOM 0 HG3 GLN A 29 8.634 5.480 8.539 1.00 1.68 H new ATOM 0 HE21 GLN A 29 8.483 7.889 7.981 1.00 1.53 H new ATOM 0 HE22 GLN A 29 7.435 8.892 8.989 1.00 1.53 H new ATOM 513 N CYS A 30 4.532 3.598 6.674 1.00 0.23 N ATOM 514 CA CYS A 30 3.178 3.449 6.148 1.00 0.22 C ATOM 515 C CYS A 30 2.635 4.817 5.743 1.00 0.27 C ATOM 516 O CYS A 30 2.766 5.759 6.524 1.00 0.33 O ATOM 517 CB CYS A 30 2.274 2.856 7.224 1.00 0.25 C ATOM 518 SG CYS A 30 2.687 1.198 7.782 1.00 0.28 S ATOM 0 H CYS A 30 4.557 3.688 7.690 1.00 0.23 H new ATOM 0 HA CYS A 30 3.201 2.789 5.281 1.00 0.22 H new ATOM 0 HB2 CYS A 30 2.287 3.521 8.087 1.00 0.25 H new ATOM 0 HB3 CYS A 30 1.252 2.845 6.845 1.00 0.25 H new ATOM 523 N LEU A 31 2.034 4.924 4.553 1.00 0.27 N ATOM 524 CA LEU A 31 1.622 6.180 3.926 1.00 0.26 C ATOM 525 C LEU A 31 0.283 5.970 3.218 1.00 0.22 C ATOM 526 O LEU A 31 0.058 4.868 2.712 1.00 0.24 O ATOM 527 CB LEU A 31 2.624 6.601 2.836 1.00 0.28 C ATOM 528 CG LEU A 31 4.088 6.799 3.253 1.00 0.29 C ATOM 529 CD1 LEU A 31 4.873 7.240 2.012 1.00 0.39 C ATOM 530 CD2 LEU A 31 4.265 7.878 4.325 1.00 0.29 C ATOM 0 H LEU A 31 1.814 4.108 3.982 1.00 0.27 H new ATOM 0 HA LEU A 31 1.562 6.939 4.706 1.00 0.26 H new ATOM 0 HB2 LEU A 31 2.598 5.849 2.048 1.00 0.28 H new ATOM 0 HB3 LEU A 31 2.271 7.534 2.398 1.00 0.28 H new ATOM 0 HG LEU A 31 4.444 5.856 3.669 1.00 0.29 H new ATOM 0 HD11 LEU A 31 5.920 7.389 2.277 1.00 0.39 H new ATOM 0 HD12 LEU A 31 4.800 6.471 1.243 1.00 0.39 H new ATOM 0 HD13 LEU A 31 4.459 8.174 1.632 1.00 0.39 H new ATOM 0 HD21 LEU A 31 5.321 7.971 4.577 1.00 0.29 H new ATOM 0 HD22 LEU A 31 3.898 8.832 3.946 1.00 0.29 H new ATOM 0 HD23 LEU A 31 3.702 7.601 5.216 1.00 0.29 H new ATOM 542 N PRO A 32 -0.579 7.002 3.142 1.00 0.20 N ATOM 543 CA PRO A 32 -1.806 6.970 2.361 1.00 0.18 C ATOM 544 C PRO A 32 -1.496 7.070 0.864 1.00 0.20 C ATOM 545 O PRO A 32 -0.429 7.547 0.481 1.00 0.27 O ATOM 546 CB PRO A 32 -2.597 8.201 2.809 1.00 0.23 C ATOM 547 CG PRO A 32 -1.493 9.202 3.142 1.00 0.32 C ATOM 548 CD PRO A 32 -0.404 8.316 3.747 1.00 0.24 C ATOM 0 HA PRO A 32 -2.356 6.042 2.515 1.00 0.18 H new ATOM 0 HB2 PRO A 32 -3.254 8.569 2.021 1.00 0.23 H new ATOM 0 HB3 PRO A 32 -3.225 7.987 3.674 1.00 0.23 H new ATOM 0 HG2 PRO A 32 -1.141 9.726 2.254 1.00 0.32 H new ATOM 0 HG3 PRO A 32 -1.834 9.961 3.846 1.00 0.32 H new ATOM 0 HD2 PRO A 32 0.588 8.715 3.534 1.00 0.24 H new ATOM 0 HD3 PRO A 32 -0.501 8.263 4.831 1.00 0.24 H new ATOM 556 N PHE A 33 -2.452 6.666 0.024 1.00 0.18 N ATOM 557 CA PHE A 33 -2.471 6.897 -1.416 1.00 0.20 C ATOM 558 C PHE A 33 -3.846 6.473 -1.943 1.00 0.17 C ATOM 559 O PHE A 33 -4.634 5.905 -1.187 1.00 0.22 O ATOM 560 CB PHE A 33 -1.343 6.133 -2.129 1.00 0.27 C ATOM 561 CG PHE A 33 -1.558 4.634 -2.215 1.00 0.26 C ATOM 562 CD1 PHE A 33 -1.646 3.866 -1.039 1.00 0.31 C ATOM 563 CD2 PHE A 33 -1.769 4.024 -3.466 1.00 0.37 C ATOM 564 CE1 PHE A 33 -1.994 2.512 -1.113 1.00 0.37 C ATOM 565 CE2 PHE A 33 -2.018 2.645 -3.541 1.00 0.44 C ATOM 566 CZ PHE A 33 -2.131 1.890 -2.361 1.00 0.44 C ATOM 0 H PHE A 33 -3.268 6.146 0.347 1.00 0.18 H new ATOM 0 HA PHE A 33 -2.300 7.954 -1.620 1.00 0.20 H new ATOM 0 HB2 PHE A 33 -1.233 6.530 -3.138 1.00 0.27 H new ATOM 0 HB3 PHE A 33 -0.405 6.324 -1.607 1.00 0.27 H new ATOM 0 HD1 PHE A 33 -1.445 4.321 -0.080 1.00 0.31 H new ATOM 0 HD2 PHE A 33 -1.739 4.617 -4.368 1.00 0.37 H new ATOM 0 HE1 PHE A 33 -2.157 1.946 -0.207 1.00 0.37 H new ATOM 0 HE2 PHE A 33 -2.123 2.165 -4.503 1.00 0.44 H new ATOM 0 HZ PHE A 33 -2.324 0.829 -2.416 1.00 0.44 H new ATOM 576 N ASP A 34 -4.128 6.723 -3.226 1.00 0.21 N ATOM 577 CA ASP A 34 -5.326 6.233 -3.897 1.00 0.23 C ATOM 578 C ASP A 34 -4.917 5.026 -4.739 1.00 0.27 C ATOM 579 O ASP A 34 -4.018 5.140 -5.570 1.00 0.35 O ATOM 580 CB ASP A 34 -5.946 7.338 -4.771 1.00 0.38 C ATOM 581 CG ASP A 34 -7.245 7.881 -4.189 1.00 0.75 C ATOM 582 OD1 ASP A 34 -8.176 7.065 -4.029 1.00 2.35 O ATOM 583 OD2 ASP A 34 -7.307 9.106 -3.957 1.00 1.31 O ATOM 0 H ASP A 34 -3.521 7.278 -3.830 1.00 0.21 H new ATOM 0 HA ASP A 34 -6.084 5.942 -3.170 1.00 0.23 H new ATOM 0 HB2 ASP A 34 -5.232 8.154 -4.881 1.00 0.38 H new ATOM 0 HB3 ASP A 34 -6.136 6.944 -5.769 1.00 0.38 H new ATOM 588 N TYR A 35 -5.549 3.871 -4.520 1.00 0.30 N ATOM 589 CA TYR A 35 -5.339 2.669 -5.313 1.00 0.26 C ATOM 590 C TYR A 35 -6.273 2.679 -6.517 1.00 0.27 C ATOM 591 O TYR A 35 -7.389 3.180 -6.408 1.00 0.34 O ATOM 592 CB TYR A 35 -5.625 1.426 -4.459 1.00 0.24 C ATOM 593 CG TYR A 35 -5.510 0.116 -5.224 1.00 0.25 C ATOM 594 CD1 TYR A 35 -4.382 -0.109 -6.026 1.00 0.32 C ATOM 595 CD2 TYR A 35 -6.561 -0.820 -5.245 1.00 0.40 C ATOM 596 CE1 TYR A 35 -4.296 -1.234 -6.855 1.00 0.44 C ATOM 597 CE2 TYR A 35 -6.436 -1.997 -6.007 1.00 0.58 C ATOM 598 CZ TYR A 35 -5.328 -2.178 -6.849 1.00 0.58 C ATOM 599 OH TYR A 35 -5.275 -3.220 -7.719 1.00 0.93 O ATOM 0 H TYR A 35 -6.232 3.748 -3.772 1.00 0.30 H new ATOM 0 HA TYR A 35 -4.304 2.644 -5.654 1.00 0.26 H new ATOM 0 HB2 TYR A 35 -4.932 1.407 -3.618 1.00 0.24 H new ATOM 0 HB3 TYR A 35 -6.629 1.506 -4.043 1.00 0.24 H new ATOM 0 HD1 TYR A 35 -3.566 0.598 -6.004 1.00 0.32 H new ATOM 0 HD2 TYR A 35 -7.461 -0.636 -4.678 1.00 0.40 H new ATOM 0 HE1 TYR A 35 -3.438 -1.372 -7.496 1.00 0.44 H new ATOM 0 HE2 TYR A 35 -7.195 -2.763 -5.943 1.00 0.58 H new ATOM 0 HH TYR A 35 -4.759 -2.959 -8.510 1.00 0.93 H new ATOM 609 N SER A 36 -5.852 2.084 -7.639 1.00 0.32 N ATOM 610 CA SER A 36 -6.735 1.925 -8.776 1.00 0.40 C ATOM 611 C SER A 36 -7.758 0.810 -8.523 1.00 0.52 C ATOM 612 O SER A 36 -8.863 1.077 -8.072 1.00 0.84 O ATOM 613 CB SER A 36 -5.921 1.756 -10.060 1.00 0.45 C ATOM 614 OG SER A 36 -5.264 0.503 -10.114 1.00 0.53 O ATOM 0 H SER A 36 -4.912 1.711 -7.774 1.00 0.32 H new ATOM 0 HA SER A 36 -7.326 2.830 -8.914 1.00 0.40 H new ATOM 0 HB2 SER A 36 -6.580 1.856 -10.922 1.00 0.45 H new ATOM 0 HB3 SER A 36 -5.183 2.555 -10.128 1.00 0.45 H new ATOM 0 HG SER A 36 -4.465 0.528 -9.547 1.00 0.53 H new ATOM 620 N GLY A 37 -7.433 -0.444 -8.828 1.00 0.81 N ATOM 621 CA GLY A 37 -8.414 -1.522 -8.752 1.00 0.89 C ATOM 622 C GLY A 37 -7.872 -2.846 -9.280 1.00 0.80 C ATOM 623 O GLY A 37 -8.104 -3.890 -8.678 1.00 0.96 O ATOM 0 H GLY A 37 -6.503 -0.737 -9.128 1.00 0.81 H new ATOM 0 HA2 GLY A 37 -8.729 -1.650 -7.716 1.00 0.89 H new ATOM 0 HA3 GLY A 37 -9.300 -1.243 -9.322 1.00 0.89 H new ATOM 627 N CYS A 38 -7.157 -2.796 -10.405 1.00 0.83 N ATOM 628 CA CYS A 38 -6.448 -3.933 -10.977 1.00 0.76 C ATOM 629 C CYS A 38 -4.950 -3.779 -10.724 1.00 0.64 C ATOM 630 O CYS A 38 -4.485 -2.713 -10.320 1.00 1.00 O ATOM 631 CB CYS A 38 -6.748 -4.104 -12.474 1.00 1.14 C ATOM 632 SG CYS A 38 -6.395 -2.729 -13.602 1.00 2.12 S ATOM 0 H CYS A 38 -7.055 -1.942 -10.954 1.00 0.83 H new ATOM 0 HA CYS A 38 -6.800 -4.840 -10.487 1.00 0.76 H new ATOM 0 HB2 CYS A 38 -6.188 -4.970 -12.825 1.00 1.14 H new ATOM 0 HB3 CYS A 38 -7.806 -4.347 -12.572 1.00 1.14 H new ATOM 637 N GLY A 39 -4.202 -4.870 -10.899 1.00 0.66 N ATOM 638 CA GLY A 39 -2.746 -4.900 -10.861 1.00 0.69 C ATOM 639 C GLY A 39 -2.101 -4.212 -9.655 1.00 0.78 C ATOM 640 O GLY A 39 -1.070 -3.560 -9.829 1.00 1.58 O ATOM 0 H GLY A 39 -4.612 -5.787 -11.077 1.00 0.66 H new ATOM 0 HA2 GLY A 39 -2.421 -5.940 -10.880 1.00 0.69 H new ATOM 0 HA3 GLY A 39 -2.367 -4.432 -11.769 1.00 0.69 H new ATOM 644 N GLY A 40 -2.661 -4.383 -8.451 1.00 0.43 N ATOM 645 CA GLY A 40 -2.038 -3.951 -7.203 1.00 0.36 C ATOM 646 C GLY A 40 -1.082 -5.028 -6.682 1.00 0.45 C ATOM 647 O GLY A 40 -0.405 -5.694 -7.462 1.00 0.98 O ATOM 0 H GLY A 40 -3.568 -4.830 -8.319 1.00 0.43 H new ATOM 0 HA2 GLY A 40 -1.494 -3.020 -7.364 1.00 0.36 H new ATOM 0 HA3 GLY A 40 -2.806 -3.746 -6.457 1.00 0.36 H new ATOM 651 N ASN A 41 -1.029 -5.190 -5.356 1.00 0.48 N ATOM 652 CA ASN A 41 -0.259 -6.190 -4.633 1.00 0.50 C ATOM 653 C ASN A 41 -0.755 -6.244 -3.180 1.00 0.48 C ATOM 654 O ASN A 41 -1.656 -5.481 -2.822 1.00 0.60 O ATOM 655 CB ASN A 41 1.234 -5.837 -4.686 1.00 0.49 C ATOM 656 CG ASN A 41 1.548 -4.517 -3.985 1.00 0.42 C ATOM 657 OD1 ASN A 41 0.951 -4.161 -2.980 1.00 0.49 O ATOM 658 ND2 ASN A 41 2.443 -3.723 -4.535 1.00 0.50 N ATOM 0 H ASN A 41 -1.557 -4.586 -4.726 1.00 0.48 H new ATOM 0 HA ASN A 41 -0.393 -7.169 -5.093 1.00 0.50 H new ATOM 0 HB2 ASN A 41 1.810 -6.637 -4.221 1.00 0.49 H new ATOM 0 HB3 ASN A 41 1.553 -5.777 -5.726 1.00 0.49 H new ATOM 0 HD21 ASN A 41 2.638 -2.811 -4.122 1.00 0.50 H new ATOM 0 HD22 ASN A 41 2.941 -4.020 -5.374 1.00 0.50 H new ATOM 665 N ALA A 42 -0.101 -7.074 -2.353 1.00 0.48 N ATOM 666 CA ALA A 42 -0.420 -7.299 -0.938 1.00 0.44 C ATOM 667 C ALA A 42 -0.112 -6.102 -0.032 1.00 0.39 C ATOM 668 O ALA A 42 -0.614 -6.029 1.086 1.00 0.56 O ATOM 669 CB ALA A 42 0.359 -8.527 -0.445 1.00 0.48 C ATOM 0 H ALA A 42 0.696 -7.628 -2.666 1.00 0.48 H new ATOM 0 HA ALA A 42 -1.497 -7.456 -0.878 1.00 0.44 H new ATOM 0 HB1 ALA A 42 0.131 -8.705 0.606 1.00 0.48 H new ATOM 0 HB2 ALA A 42 0.072 -9.400 -1.032 1.00 0.48 H new ATOM 0 HB3 ALA A 42 1.428 -8.349 -0.559 1.00 0.48 H new ATOM 675 N ASN A 43 0.715 -5.161 -0.490 1.00 0.33 N ATOM 676 CA ASN A 43 1.069 -3.965 0.259 1.00 0.29 C ATOM 677 C ASN A 43 -0.119 -2.994 0.255 1.00 0.33 C ATOM 678 O ASN A 43 -0.085 -1.980 -0.445 1.00 0.43 O ATOM 679 CB ASN A 43 2.331 -3.327 -0.366 1.00 0.32 C ATOM 680 CG ASN A 43 3.060 -2.420 0.616 1.00 0.28 C ATOM 681 OD1 ASN A 43 2.561 -2.137 1.700 1.00 0.27 O ATOM 682 ND2 ASN A 43 4.234 -1.919 0.243 1.00 0.32 N ATOM 0 H ASN A 43 1.162 -5.214 -1.406 1.00 0.33 H new ATOM 0 HA ASN A 43 1.295 -4.216 1.295 1.00 0.29 H new ATOM 0 HB2 ASN A 43 3.006 -4.114 -0.702 1.00 0.32 H new ATOM 0 HB3 ASN A 43 2.048 -2.752 -1.248 1.00 0.32 H new ATOM 0 HD21 ASN A 43 4.738 -1.286 0.863 1.00 0.32 H new ATOM 0 HD22 ASN A 43 4.630 -2.168 -0.663 1.00 0.32 H new ATOM 689 N ARG A 44 -1.207 -3.317 0.964 1.00 0.35 N ATOM 690 CA ARG A 44 -2.413 -2.488 0.933 1.00 0.34 C ATOM 691 C ARG A 44 -3.306 -2.698 2.154 1.00 0.33 C ATOM 692 O ARG A 44 -3.656 -3.830 2.480 1.00 0.42 O ATOM 693 CB ARG A 44 -3.183 -2.758 -0.367 1.00 0.48 C ATOM 694 CG ARG A 44 -3.594 -1.439 -1.037 1.00 0.39 C ATOM 695 CD ARG A 44 -3.954 -1.625 -2.514 1.00 0.37 C ATOM 696 NE ARG A 44 -2.882 -2.362 -3.207 1.00 1.24 N ATOM 697 CZ ARG A 44 -1.878 -1.811 -3.894 1.00 2.92 C ATOM 698 NH1 ARG A 44 -1.994 -0.596 -4.416 1.00 3.94 N ATOM 699 NH2 ARG A 44 -0.740 -2.471 -4.068 1.00 3.81 N ATOM 0 H ARG A 44 -1.275 -4.141 1.562 1.00 0.35 H new ATOM 0 HA ARG A 44 -2.101 -1.444 0.964 1.00 0.34 H new ATOM 0 HB2 ARG A 44 -2.563 -3.340 -1.049 1.00 0.48 H new ATOM 0 HB3 ARG A 44 -4.070 -3.355 -0.153 1.00 0.48 H new ATOM 0 HG2 ARG A 44 -4.448 -1.016 -0.508 1.00 0.39 H new ATOM 0 HG3 ARG A 44 -2.778 -0.721 -0.952 1.00 0.39 H new ATOM 0 HD2 ARG A 44 -4.895 -2.168 -2.602 1.00 0.37 H new ATOM 0 HD3 ARG A 44 -4.102 -0.653 -2.986 1.00 0.37 H new ATOM 0 HE ARG A 44 -2.909 -3.380 -3.158 1.00 1.24 H new ATOM 0 HH11 ARG A 44 -2.859 -0.069 -4.295 1.00 3.94 H new ATOM 0 HH12 ARG A 44 -1.218 -0.189 -4.938 1.00 3.94 H new ATOM 0 HH21 ARG A 44 -0.628 -3.406 -3.676 1.00 3.81 H new ATOM 0 HH22 ARG A 44 0.022 -2.043 -4.594 1.00 3.81 H new ATOM 713 N PHE A 45 -3.682 -1.594 2.805 1.00 0.30 N ATOM 714 CA PHE A 45 -4.396 -1.565 4.070 1.00 0.32 C ATOM 715 C PHE A 45 -5.426 -0.442 4.033 1.00 0.32 C ATOM 716 O PHE A 45 -5.169 0.608 3.452 1.00 0.29 O ATOM 717 CB PHE A 45 -3.374 -1.342 5.188 1.00 0.34 C ATOM 718 CG PHE A 45 -2.320 -2.430 5.265 1.00 0.43 C ATOM 719 CD1 PHE A 45 -2.580 -3.592 6.010 1.00 0.59 C ATOM 720 CD2 PHE A 45 -1.137 -2.342 4.503 1.00 0.46 C ATOM 721 CE1 PHE A 45 -1.631 -4.624 6.067 1.00 0.72 C ATOM 722 CE2 PHE A 45 -0.194 -3.384 4.542 1.00 0.63 C ATOM 723 CZ PHE A 45 -0.437 -4.518 5.336 1.00 0.75 C ATOM 0 H PHE A 45 -3.486 -0.660 2.444 1.00 0.30 H new ATOM 0 HA PHE A 45 -4.922 -2.503 4.249 1.00 0.32 H new ATOM 0 HB2 PHE A 45 -2.883 -0.381 5.035 1.00 0.34 H new ATOM 0 HB3 PHE A 45 -3.897 -1.285 6.143 1.00 0.34 H new ATOM 0 HD1 PHE A 45 -3.515 -3.692 6.542 1.00 0.59 H new ATOM 0 HD2 PHE A 45 -0.955 -1.473 3.888 1.00 0.46 H new ATOM 0 HE1 PHE A 45 -1.819 -5.499 6.672 1.00 0.72 H new ATOM 0 HE2 PHE A 45 0.715 -3.313 3.963 1.00 0.63 H new ATOM 0 HZ PHE A 45 0.296 -5.309 5.384 1.00 0.75 H new ATOM 733 N LYS A 46 -6.592 -0.650 4.648 1.00 0.39 N ATOM 734 CA LYS A 46 -7.595 0.400 4.796 1.00 0.43 C ATOM 735 C LYS A 46 -7.231 1.362 5.923 1.00 0.42 C ATOM 736 O LYS A 46 -7.701 2.496 5.923 1.00 0.47 O ATOM 737 CB LYS A 46 -8.979 -0.216 5.035 1.00 0.48 C ATOM 738 CG LYS A 46 -9.532 -0.942 3.801 1.00 1.47 C ATOM 739 CD LYS A 46 -9.759 0.042 2.643 1.00 2.90 C ATOM 740 CE LYS A 46 -10.549 -0.599 1.501 1.00 3.82 C ATOM 741 NZ LYS A 46 -10.768 0.371 0.411 1.00 5.06 N ATOM 0 H LYS A 46 -6.864 -1.545 5.054 1.00 0.39 H new ATOM 0 HA LYS A 46 -7.622 0.973 3.869 1.00 0.43 H new ATOM 0 HB2 LYS A 46 -8.920 -0.918 5.867 1.00 0.48 H new ATOM 0 HB3 LYS A 46 -9.675 0.570 5.330 1.00 0.48 H new ATOM 0 HG2 LYS A 46 -8.836 -1.721 3.490 1.00 1.47 H new ATOM 0 HG3 LYS A 46 -10.471 -1.435 4.054 1.00 1.47 H new ATOM 0 HD2 LYS A 46 -10.295 0.917 3.009 1.00 2.90 H new ATOM 0 HD3 LYS A 46 -8.797 0.391 2.268 1.00 2.90 H new ATOM 0 HE2 LYS A 46 -10.009 -1.466 1.120 1.00 3.82 H new ATOM 0 HE3 LYS A 46 -11.508 -0.959 1.873 1.00 3.82 H new ATOM 0 HZ1 LYS A 46 -11.306 -0.083 -0.355 1.00 5.06 H new ATOM 0 HZ2 LYS A 46 -11.303 1.186 0.774 1.00 5.06 H new ATOM 0 HZ3 LYS A 46 -9.850 0.695 0.045 1.00 5.06 H new ATOM 755 N THR A 47 -6.399 0.920 6.867 1.00 0.41 N ATOM 756 CA THR A 47 -5.910 1.762 7.947 1.00 0.39 C ATOM 757 C THR A 47 -4.392 1.844 7.836 1.00 0.25 C ATOM 758 O THR A 47 -3.752 0.901 7.366 1.00 0.32 O ATOM 759 CB THR A 47 -6.337 1.191 9.306 1.00 0.47 C ATOM 760 OG1 THR A 47 -5.807 -0.105 9.492 1.00 0.53 O ATOM 761 CG2 THR A 47 -7.861 1.157 9.452 1.00 0.66 C ATOM 0 H THR A 47 -6.047 -0.037 6.899 1.00 0.41 H new ATOM 0 HA THR A 47 -6.335 2.763 7.869 1.00 0.39 H new ATOM 0 HB THR A 47 -5.938 1.853 10.074 1.00 0.47 H new ATOM 0 HG1 THR A 47 -6.089 -0.452 10.364 1.00 0.53 H new ATOM 0 HG21 THR A 47 -8.124 0.747 10.427 1.00 0.66 H new ATOM 0 HG22 THR A 47 -8.257 2.169 9.365 1.00 0.66 H new ATOM 0 HG23 THR A 47 -8.288 0.532 8.668 1.00 0.66 H new ATOM 769 N ILE A 48 -3.805 2.953 8.286 1.00 0.22 N ATOM 770 CA ILE A 48 -2.374 2.977 8.517 1.00 0.27 C ATOM 771 C ILE A 48 -2.051 2.027 9.653 1.00 0.25 C ATOM 772 O ILE A 48 -1.027 1.367 9.599 1.00 0.37 O ATOM 773 CB ILE A 48 -1.861 4.404 8.768 1.00 0.49 C ATOM 774 CG1 ILE A 48 -0.336 4.381 8.615 1.00 0.84 C ATOM 775 CG2 ILE A 48 -2.324 4.984 10.108 1.00 0.53 C ATOM 776 CD1 ILE A 48 0.372 5.620 9.138 1.00 1.33 C ATOM 0 H ILE A 48 -4.292 3.825 8.492 1.00 0.22 H new ATOM 0 HA ILE A 48 -1.851 2.639 7.622 1.00 0.27 H new ATOM 0 HB ILE A 48 -2.292 5.083 8.033 1.00 0.49 H new ATOM 0 HG12 ILE A 48 0.055 3.508 9.137 1.00 0.84 H new ATOM 0 HG13 ILE A 48 -0.092 4.257 7.560 1.00 0.84 H new ATOM 0 HG21 ILE A 48 -1.928 5.993 10.224 1.00 0.53 H new ATOM 0 HG22 ILE A 48 -3.413 5.017 10.133 1.00 0.53 H new ATOM 0 HG23 ILE A 48 -1.961 4.356 10.921 1.00 0.53 H new ATOM 0 HD11 ILE A 48 1.447 5.515 8.988 1.00 1.33 H new ATOM 0 HD12 ILE A 48 0.014 6.498 8.600 1.00 1.33 H new ATOM 0 HD13 ILE A 48 0.164 5.736 10.202 1.00 1.33 H new ATOM 788 N GLU A 49 -2.900 1.929 10.669 1.00 0.25 N ATOM 789 CA GLU A 49 -2.613 1.142 11.844 1.00 0.30 C ATOM 790 C GLU A 49 -2.402 -0.327 11.488 1.00 0.32 C ATOM 791 O GLU A 49 -1.460 -0.933 11.995 1.00 0.37 O ATOM 792 CB GLU A 49 -3.733 1.338 12.879 1.00 0.36 C ATOM 793 CG GLU A 49 -3.826 2.766 13.454 1.00 1.85 C ATOM 794 CD GLU A 49 -4.404 3.829 12.522 1.00 3.17 C ATOM 795 OE1 GLU A 49 -4.927 3.451 11.450 1.00 3.85 O ATOM 796 OE2 GLU A 49 -4.275 5.018 12.878 1.00 4.42 O ATOM 0 H GLU A 49 -3.806 2.397 10.693 1.00 0.25 H new ATOM 0 HA GLU A 49 -1.678 1.485 12.287 1.00 0.30 H new ATOM 0 HB2 GLU A 49 -4.687 1.083 12.417 1.00 0.36 H new ATOM 0 HB3 GLU A 49 -3.579 0.638 13.700 1.00 0.36 H new ATOM 0 HG2 GLU A 49 -4.436 2.733 14.357 1.00 1.85 H new ATOM 0 HG3 GLU A 49 -2.827 3.080 13.755 1.00 1.85 H new ATOM 803 N GLU A 50 -3.225 -0.900 10.606 1.00 0.33 N ATOM 804 CA GLU A 50 -2.998 -2.274 10.167 1.00 0.40 C ATOM 805 C GLU A 50 -1.626 -2.389 9.482 1.00 0.36 C ATOM 806 O GLU A 50 -0.852 -3.304 9.781 1.00 0.42 O ATOM 807 CB GLU A 50 -4.169 -2.741 9.286 1.00 0.51 C ATOM 808 CG GLU A 50 -4.212 -4.262 9.070 1.00 1.42 C ATOM 809 CD GLU A 50 -4.837 -4.991 10.254 1.00 2.45 C ATOM 810 OE1 GLU A 50 -4.161 -5.074 11.301 1.00 3.75 O ATOM 811 OE2 GLU A 50 -5.994 -5.434 10.091 1.00 2.91 O ATOM 0 H GLU A 50 -4.037 -0.444 10.191 1.00 0.33 H new ATOM 0 HA GLU A 50 -2.969 -2.946 11.025 1.00 0.40 H new ATOM 0 HB2 GLU A 50 -5.106 -2.421 9.743 1.00 0.51 H new ATOM 0 HB3 GLU A 50 -4.102 -2.247 8.317 1.00 0.51 H new ATOM 0 HG2 GLU A 50 -4.781 -4.484 8.167 1.00 1.42 H new ATOM 0 HG3 GLU A 50 -3.200 -4.634 8.909 1.00 1.42 H new ATOM 818 N CYS A 51 -1.280 -1.435 8.606 1.00 0.31 N ATOM 819 CA CYS A 51 0.041 -1.418 7.980 1.00 0.28 C ATOM 820 C CYS A 51 1.138 -1.361 9.040 1.00 0.27 C ATOM 821 O CYS A 51 2.029 -2.216 9.056 1.00 0.29 O ATOM 822 CB CYS A 51 0.190 -0.279 6.962 1.00 0.27 C ATOM 823 SG CYS A 51 1.861 -0.045 6.331 1.00 0.31 S ATOM 0 H CYS A 51 -1.894 -0.673 8.319 1.00 0.31 H new ATOM 0 HA CYS A 51 0.148 -2.349 7.423 1.00 0.28 H new ATOM 0 HB2 CYS A 51 -0.477 -0.472 6.122 1.00 0.27 H new ATOM 0 HB3 CYS A 51 -0.142 0.650 7.426 1.00 0.27 H new ATOM 828 N ARG A 52 1.072 -0.362 9.931 1.00 0.27 N ATOM 829 CA ARG A 52 2.060 -0.201 10.983 1.00 0.31 C ATOM 830 C ARG A 52 2.196 -1.507 11.767 1.00 0.31 C ATOM 831 O ARG A 52 3.298 -2.026 11.892 1.00 0.33 O ATOM 832 CB ARG A 52 1.683 1.029 11.822 1.00 0.42 C ATOM 833 CG ARG A 52 2.863 1.538 12.661 1.00 0.58 C ATOM 834 CD ARG A 52 2.734 3.030 13.007 1.00 0.76 C ATOM 835 NE ARG A 52 2.922 3.876 11.808 1.00 1.49 N ATOM 836 CZ ARG A 52 3.706 4.966 11.702 1.00 2.99 C ATOM 837 NH1 ARG A 52 4.247 5.525 12.790 1.00 3.46 N ATOM 838 NH2 ARG A 52 3.953 5.497 10.499 1.00 4.32 N ATOM 0 H ARG A 52 0.337 0.345 9.936 1.00 0.27 H new ATOM 0 HA ARG A 52 3.056 -0.006 10.585 1.00 0.31 H new ATOM 0 HB2 ARG A 52 1.337 1.825 11.163 1.00 0.42 H new ATOM 0 HB3 ARG A 52 0.852 0.777 12.481 1.00 0.42 H new ATOM 0 HG2 ARG A 52 2.928 0.958 13.582 1.00 0.58 H new ATOM 0 HG3 ARG A 52 3.792 1.373 12.115 1.00 0.58 H new ATOM 0 HD2 ARG A 52 1.752 3.222 13.440 1.00 0.76 H new ATOM 0 HD3 ARG A 52 3.473 3.296 13.762 1.00 0.76 H new ATOM 0 HE ARG A 52 2.403 3.605 10.973 1.00 1.49 H new ATOM 0 HH11 ARG A 52 4.067 5.126 13.711 1.00 3.46 H new ATOM 0 HH12 ARG A 52 4.839 6.350 12.698 1.00 3.46 H new ATOM 0 HH21 ARG A 52 3.548 5.076 9.663 1.00 4.32 H new ATOM 0 HH22 ARG A 52 4.547 6.322 10.418 1.00 4.32 H new ATOM 852 N ARG A 53 1.082 -2.099 12.198 1.00 0.34 N ATOM 853 CA ARG A 53 1.120 -3.333 12.972 1.00 0.41 C ATOM 854 C ARG A 53 1.689 -4.507 12.168 1.00 0.40 C ATOM 855 O ARG A 53 2.333 -5.387 12.734 1.00 0.50 O ATOM 856 CB ARG A 53 -0.276 -3.656 13.507 1.00 0.56 C ATOM 857 CG ARG A 53 -0.216 -4.789 14.549 1.00 1.45 C ATOM 858 CD ARG A 53 -0.836 -4.341 15.870 1.00 1.96 C ATOM 859 NE ARG A 53 -0.039 -3.257 16.463 1.00 2.86 N ATOM 860 CZ ARG A 53 -0.449 -2.408 17.411 1.00 3.96 C ATOM 861 NH1 ARG A 53 -1.659 -2.555 17.969 1.00 4.25 N ATOM 862 NH2 ARG A 53 0.377 -1.430 17.783 1.00 5.55 N ATOM 0 H ARG A 53 0.143 -1.741 12.022 1.00 0.34 H new ATOM 0 HA ARG A 53 1.796 -3.178 13.813 1.00 0.41 H new ATOM 0 HB2 ARG A 53 -0.712 -2.765 13.958 1.00 0.56 H new ATOM 0 HB3 ARG A 53 -0.927 -3.948 12.683 1.00 0.56 H new ATOM 0 HG2 ARG A 53 -0.744 -5.665 14.172 1.00 1.45 H new ATOM 0 HG3 ARG A 53 0.820 -5.087 14.710 1.00 1.45 H new ATOM 0 HD2 ARG A 53 -1.858 -4.002 15.704 1.00 1.96 H new ATOM 0 HD3 ARG A 53 -0.888 -5.183 16.560 1.00 1.96 H new ATOM 0 HE ARG A 53 0.915 -3.142 16.120 1.00 2.86 H new ATOM 0 HH11 ARG A 53 -2.269 -3.316 17.671 1.00 4.25 H new ATOM 0 HH12 ARG A 53 -1.969 -1.906 18.692 1.00 4.25 H new ATOM 0 HH21 ARG A 53 1.295 -1.344 17.347 1.00 5.55 H new ATOM 0 HH22 ARG A 53 0.091 -0.767 18.504 1.00 5.55 H new ATOM 876 N THR A 54 1.434 -4.560 10.859 1.00 0.34 N ATOM 877 CA THR A 54 1.927 -5.653 10.038 1.00 0.37 C ATOM 878 C THR A 54 3.448 -5.584 9.893 1.00 0.36 C ATOM 879 O THR A 54 4.123 -6.611 9.966 1.00 0.44 O ATOM 880 CB THR A 54 1.227 -5.651 8.670 1.00 0.41 C ATOM 881 OG1 THR A 54 -0.167 -5.816 8.844 1.00 0.45 O ATOM 882 CG2 THR A 54 1.708 -6.819 7.805 1.00 0.55 C ATOM 0 H THR A 54 0.892 -3.860 10.353 1.00 0.34 H new ATOM 0 HA THR A 54 1.691 -6.595 10.533 1.00 0.37 H new ATOM 0 HB THR A 54 1.460 -4.702 8.187 1.00 0.41 H new ATOM 0 HG1 THR A 54 -0.555 -4.983 9.183 1.00 0.45 H new ATOM 0 HG21 THR A 54 1.197 -6.794 6.843 1.00 0.55 H new ATOM 0 HG22 THR A 54 2.783 -6.736 7.647 1.00 0.55 H new ATOM 0 HG23 THR A 54 1.487 -7.760 8.309 1.00 0.55 H new ATOM 890 N CYS A 55 3.987 -4.393 9.599 1.00 0.34 N ATOM 891 CA CYS A 55 5.393 -4.275 9.204 1.00 0.37 C ATOM 892 C CYS A 55 6.307 -3.857 10.356 1.00 0.41 C ATOM 893 O CYS A 55 7.470 -4.260 10.416 1.00 0.48 O ATOM 894 CB CYS A 55 5.541 -3.412 7.954 1.00 0.40 C ATOM 895 SG CYS A 55 4.742 -4.232 6.552 1.00 1.91 S ATOM 0 H CYS A 55 3.477 -3.510 9.627 1.00 0.34 H new ATOM 0 HA CYS A 55 5.741 -5.272 8.936 1.00 0.37 H new ATOM 0 HB2 CYS A 55 5.091 -2.433 8.120 1.00 0.40 H new ATOM 0 HB3 CYS A 55 6.596 -3.245 7.738 1.00 0.40 H new ATOM 900 N VAL A 56 5.764 -3.048 11.253 1.00 0.56 N ATOM 901 CA VAL A 56 6.330 -2.480 12.468 1.00 0.55 C ATOM 902 C VAL A 56 5.603 -3.175 13.642 1.00 0.55 C ATOM 903 O VAL A 56 5.007 -4.231 13.445 1.00 0.65 O ATOM 904 CB VAL A 56 6.159 -0.933 12.391 1.00 0.50 C ATOM 905 CG1 VAL A 56 7.158 -0.163 13.270 1.00 0.59 C ATOM 906 CG2 VAL A 56 6.363 -0.413 10.955 1.00 0.57 C ATOM 0 H VAL A 56 4.800 -2.737 11.132 1.00 0.56 H new ATOM 0 HA VAL A 56 7.398 -2.649 12.605 1.00 0.55 H new ATOM 0 HB VAL A 56 5.143 -0.757 12.745 1.00 0.50 H new ATOM 0 HG11 VAL A 56 6.982 0.908 13.168 1.00 0.59 H new ATOM 0 HG12 VAL A 56 7.026 -0.455 14.312 1.00 0.59 H new ATOM 0 HG13 VAL A 56 8.175 -0.395 12.954 1.00 0.59 H new ATOM 0 HG21 VAL A 56 6.236 0.669 10.939 1.00 0.57 H new ATOM 0 HG22 VAL A 56 7.367 -0.666 10.616 1.00 0.57 H new ATOM 0 HG23 VAL A 56 5.630 -0.874 10.293 1.00 0.57 H new ATOM 916 N GLY A 57 5.660 -2.631 14.859 1.00 0.68 N ATOM 917 CA GLY A 57 4.653 -2.906 15.887 1.00 1.09 C ATOM 918 C GLY A 57 3.469 -1.942 15.750 1.00 2.80 C ATOM 919 O GLY A 57 2.403 -2.215 16.311 1.00 3.84 O ATOM 0 H GLY A 57 6.398 -1.993 15.159 1.00 0.68 H new ATOM 0 HA2 GLY A 57 4.304 -3.935 15.797 1.00 1.09 H new ATOM 0 HA3 GLY A 57 5.098 -2.806 16.877 1.00 1.09 H new