USER MOD reduce.3.24.130724 H: found=0, std=0, add=458, rem=0, adj=15 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+ 167:sc= 0 (180deg=-0.0543) USER MOD Single : A 4 TYR OH : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -113:sc= 0.407 (180deg=-0.212) USER MOD Single : A 15 LYS NZ :NH3+ -173:sc= 0 (180deg=-0.011) USER MOD Single : A 17 LYS NZ :NH3+ -165:sc= 0.988 (180deg=-0.673!) USER MOD Single : A 20 SER OG : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 30:sc= -0.0715 USER MOD Single : A 23 TYR OH : rot 104:sc= 0.731 USER MOD Single : A 24 LYS NZ :NH3+ -156:sc= 0 (180deg=-0.0772) USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 28 LYS NZ :NH3+ -141:sc= 0.126 (180deg=0) USER MOD Single : A 29 GLN : amide:sc= 0.592 K(o=0.59,f=-4.2!) USER MOD Single : A 35 TYR OH : rot -106:sc= 0.42 USER MOD Single : A 36 SER OG : rot -89:sc= 1.22 USER MOD Single : A 41 ASN : amide:sc= -2.24 K(o=-2.2,f=-8.7!) USER MOD Single : A 43 ASN : amide:sc= 2.83 K(o=2.8,f=-6.7!) USER MOD Single : A 46 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0587) USER MOD Single : A 47 THR OG1 : rot -50:sc= 0.654 USER MOD Single : A 54 THR OG1 : rot 75:sc= 1.2 USER MOD ----------------------------------------------------------------- ATOM 11 N ALA A 2 6.838 -8.076 6.479 1.00 0.59 N ATOM 12 CA ALA A 2 6.381 -9.086 5.536 1.00 0.57 C ATOM 13 C ALA A 2 7.269 -9.018 4.296 1.00 0.57 C ATOM 14 O ALA A 2 8.091 -8.107 4.169 1.00 0.79 O ATOM 15 CB ALA A 2 4.910 -8.838 5.188 1.00 0.72 C ATOM 0 HA ALA A 2 6.453 -10.083 5.970 1.00 0.57 H new ATOM 0 HB1 ALA A 2 4.570 -9.596 4.482 1.00 0.72 H new ATOM 0 HB2 ALA A 2 4.308 -8.891 6.095 1.00 0.72 H new ATOM 0 HB3 ALA A 2 4.804 -7.850 4.739 1.00 0.72 H new ATOM 21 N LYS A 3 7.130 -9.980 3.377 1.00 0.60 N ATOM 22 CA LYS A 3 7.781 -9.879 2.078 1.00 0.65 C ATOM 23 C LYS A 3 7.192 -8.682 1.342 1.00 0.51 C ATOM 24 O LYS A 3 7.906 -7.744 0.992 1.00 0.52 O ATOM 25 CB LYS A 3 7.604 -11.172 1.259 1.00 0.88 C ATOM 26 CG LYS A 3 8.886 -11.973 0.980 1.00 0.89 C ATOM 27 CD LYS A 3 9.174 -13.126 1.963 1.00 1.61 C ATOM 28 CE LYS A 3 10.279 -12.835 2.988 1.00 2.46 C ATOM 29 NZ LYS A 3 9.811 -11.988 4.100 1.00 3.99 N ATOM 0 H LYS A 3 6.577 -10.827 3.512 1.00 0.60 H new ATOM 0 HA LYS A 3 8.853 -9.740 2.217 1.00 0.65 H new ATOM 0 HB2 LYS A 3 6.902 -11.819 1.785 1.00 0.88 H new ATOM 0 HB3 LYS A 3 7.145 -10.914 0.304 1.00 0.88 H new ATOM 0 HG2 LYS A 3 8.825 -12.384 -0.028 1.00 0.89 H new ATOM 0 HG3 LYS A 3 9.733 -11.287 0.993 1.00 0.89 H new ATOM 0 HD2 LYS A 3 8.255 -13.367 2.498 1.00 1.61 H new ATOM 0 HD3 LYS A 3 9.452 -14.012 1.391 1.00 1.61 H new ATOM 0 HE2 LYS A 3 10.657 -13.776 3.387 1.00 2.46 H new ATOM 0 HE3 LYS A 3 11.113 -12.343 2.488 1.00 2.46 H new ATOM 0 HZ1 LYS A 3 10.514 -12.001 4.866 1.00 3.99 H new ATOM 0 HZ2 LYS A 3 9.684 -11.012 3.763 1.00 3.99 H new ATOM 0 HZ3 LYS A 3 8.904 -12.352 4.456 1.00 3.99 H new ATOM 43 N TYR A 4 5.871 -8.711 1.157 1.00 0.47 N ATOM 44 CA TYR A 4 5.174 -7.738 0.332 1.00 0.47 C ATOM 45 C TYR A 4 5.354 -6.307 0.830 1.00 0.38 C ATOM 46 O TYR A 4 5.189 -5.370 0.060 1.00 0.43 O ATOM 47 CB TYR A 4 3.700 -8.118 0.217 1.00 0.48 C ATOM 48 CG TYR A 4 2.979 -8.333 1.528 1.00 0.36 C ATOM 49 CD1 TYR A 4 2.644 -7.229 2.327 1.00 0.33 C ATOM 50 CD2 TYR A 4 2.657 -9.634 1.958 1.00 0.49 C ATOM 51 CE1 TYR A 4 2.069 -7.431 3.589 1.00 0.49 C ATOM 52 CE2 TYR A 4 2.034 -9.828 3.202 1.00 0.43 C ATOM 53 CZ TYR A 4 1.732 -8.725 4.015 1.00 0.45 C ATOM 54 OH TYR A 4 1.186 -8.932 5.246 1.00 0.71 O ATOM 0 H TYR A 4 5.260 -9.411 1.577 1.00 0.47 H new ATOM 0 HA TYR A 4 5.621 -7.762 -0.662 1.00 0.47 H new ATOM 0 HB2 TYR A 4 3.183 -7.335 -0.338 1.00 0.48 H new ATOM 0 HB3 TYR A 4 3.623 -9.031 -0.374 1.00 0.48 H new ATOM 0 HD1 TYR A 4 2.829 -6.226 1.970 1.00 0.33 H new ATOM 0 HD2 TYR A 4 2.889 -10.483 1.332 1.00 0.49 H new ATOM 0 HE1 TYR A 4 1.884 -6.587 4.237 1.00 0.49 H new ATOM 0 HE2 TYR A 4 1.787 -10.826 3.533 1.00 0.43 H new ATOM 0 HH TYR A 4 1.016 -9.889 5.372 1.00 0.71 H new ATOM 64 N CYS A 5 5.726 -6.140 2.101 1.00 0.30 N ATOM 65 CA CYS A 5 6.001 -4.823 2.673 1.00 0.27 C ATOM 66 C CYS A 5 7.026 -4.048 1.835 1.00 0.32 C ATOM 67 O CYS A 5 6.994 -2.824 1.776 1.00 0.38 O ATOM 68 CB CYS A 5 6.474 -4.959 4.123 1.00 0.24 C ATOM 69 SG CYS A 5 6.660 -3.343 4.922 1.00 0.60 S ATOM 0 H CYS A 5 5.844 -6.911 2.759 1.00 0.30 H new ATOM 0 HA CYS A 5 5.072 -4.253 2.662 1.00 0.27 H new ATOM 0 HB2 CYS A 5 5.760 -5.562 4.684 1.00 0.24 H new ATOM 0 HB3 CYS A 5 7.426 -5.489 4.147 1.00 0.24 H new ATOM 74 N LYS A 6 7.934 -4.781 1.182 1.00 0.32 N ATOM 75 CA LYS A 6 8.921 -4.223 0.259 1.00 0.37 C ATOM 76 C LYS A 6 8.336 -3.627 -1.024 1.00 0.42 C ATOM 77 O LYS A 6 8.988 -2.789 -1.644 1.00 0.52 O ATOM 78 CB LYS A 6 9.991 -5.270 -0.075 1.00 0.44 C ATOM 79 CG LYS A 6 11.089 -5.176 0.984 1.00 1.17 C ATOM 80 CD LYS A 6 12.102 -6.315 0.913 1.00 1.32 C ATOM 81 CE LYS A 6 11.607 -7.575 1.633 1.00 2.67 C ATOM 82 NZ LYS A 6 11.594 -7.391 3.099 1.00 4.04 N ATOM 0 H LYS A 6 8.003 -5.794 1.283 1.00 0.32 H new ATOM 0 HA LYS A 6 9.369 -3.382 0.788 1.00 0.37 H new ATOM 0 HB2 LYS A 6 9.556 -6.269 -0.086 1.00 0.44 H new ATOM 0 HB3 LYS A 6 10.403 -5.091 -1.068 1.00 0.44 H new ATOM 0 HG2 LYS A 6 11.613 -4.227 0.870 1.00 1.17 H new ATOM 0 HG3 LYS A 6 10.630 -5.170 1.973 1.00 1.17 H new ATOM 0 HD2 LYS A 6 12.307 -6.552 -0.131 1.00 1.32 H new ATOM 0 HD3 LYS A 6 13.043 -5.991 1.357 1.00 1.32 H new ATOM 0 HE2 LYS A 6 10.603 -7.822 1.287 1.00 2.67 H new ATOM 0 HE3 LYS A 6 12.249 -8.418 1.377 1.00 2.67 H new ATOM 0 HZ1 LYS A 6 12.307 -8.011 3.533 1.00 4.04 H new ATOM 0 HZ2 LYS A 6 11.813 -6.400 3.326 1.00 4.04 H new ATOM 0 HZ3 LYS A 6 10.653 -7.632 3.471 1.00 4.04 H new ATOM 96 N LEU A 7 7.163 -4.076 -1.474 1.00 0.37 N ATOM 97 CA LEU A 7 6.652 -3.682 -2.778 1.00 0.38 C ATOM 98 C LEU A 7 6.389 -2.168 -2.805 1.00 0.39 C ATOM 99 O LEU A 7 5.889 -1.629 -1.821 1.00 0.39 O ATOM 100 CB LEU A 7 5.369 -4.455 -3.081 1.00 0.40 C ATOM 101 CG LEU A 7 5.569 -5.979 -3.149 1.00 0.41 C ATOM 102 CD1 LEU A 7 4.249 -6.708 -2.920 1.00 0.46 C ATOM 103 CD2 LEU A 7 6.040 -6.417 -4.536 1.00 0.47 C ATOM 0 H LEU A 7 6.555 -4.709 -0.954 1.00 0.37 H new ATOM 0 HA LEU A 7 7.393 -3.916 -3.542 1.00 0.38 H new ATOM 0 HB2 LEU A 7 4.628 -4.228 -2.314 1.00 0.40 H new ATOM 0 HB3 LEU A 7 4.961 -4.108 -4.030 1.00 0.40 H new ATOM 0 HG LEU A 7 6.307 -6.222 -2.384 1.00 0.41 H new ATOM 0 HD11 LEU A 7 4.414 -7.784 -2.972 1.00 0.46 H new ATOM 0 HD12 LEU A 7 3.856 -6.449 -1.937 1.00 0.46 H new ATOM 0 HD13 LEU A 7 3.533 -6.413 -3.687 1.00 0.46 H new ATOM 0 HD21 LEU A 7 6.172 -7.499 -4.551 1.00 0.47 H new ATOM 0 HD22 LEU A 7 5.296 -6.132 -5.280 1.00 0.47 H new ATOM 0 HD23 LEU A 7 6.989 -5.933 -4.768 1.00 0.47 H new ATOM 115 N PRO A 8 6.716 -1.468 -3.903 1.00 0.41 N ATOM 116 CA PRO A 8 6.616 -0.018 -3.985 1.00 0.43 C ATOM 117 C PRO A 8 5.163 0.452 -4.145 1.00 0.40 C ATOM 118 O PRO A 8 4.220 -0.335 -4.046 1.00 0.38 O ATOM 119 CB PRO A 8 7.495 0.359 -5.185 1.00 0.49 C ATOM 120 CG PRO A 8 7.363 -0.854 -6.106 1.00 0.49 C ATOM 121 CD PRO A 8 7.289 -2.020 -5.120 1.00 0.44 C ATOM 0 HA PRO A 8 6.952 0.471 -3.071 1.00 0.43 H new ATOM 0 HB2 PRO A 8 7.147 1.272 -5.668 1.00 0.49 H new ATOM 0 HB3 PRO A 8 8.530 0.530 -4.889 1.00 0.49 H new ATOM 0 HG2 PRO A 8 6.471 -0.794 -6.729 1.00 0.49 H new ATOM 0 HG3 PRO A 8 8.216 -0.946 -6.779 1.00 0.49 H new ATOM 0 HD2 PRO A 8 6.671 -2.827 -5.513 1.00 0.44 H new ATOM 0 HD3 PRO A 8 8.278 -2.438 -4.933 1.00 0.44 H new ATOM 129 N LEU A 9 4.995 1.756 -4.405 1.00 0.44 N ATOM 130 CA LEU A 9 3.708 2.396 -4.643 1.00 0.41 C ATOM 131 C LEU A 9 3.013 1.782 -5.853 1.00 0.47 C ATOM 132 O LEU A 9 3.211 2.205 -6.990 1.00 0.94 O ATOM 133 CB LEU A 9 3.901 3.907 -4.820 1.00 0.39 C ATOM 134 CG LEU A 9 2.594 4.661 -5.119 1.00 0.39 C ATOM 135 CD1 LEU A 9 1.433 4.221 -4.218 1.00 0.41 C ATOM 136 CD2 LEU A 9 2.822 6.166 -4.948 1.00 0.43 C ATOM 0 H LEU A 9 5.778 2.408 -4.455 1.00 0.44 H new ATOM 0 HA LEU A 9 3.066 2.230 -3.778 1.00 0.41 H new ATOM 0 HB2 LEU A 9 4.349 4.317 -3.915 1.00 0.39 H new ATOM 0 HB3 LEU A 9 4.607 4.083 -5.632 1.00 0.39 H new ATOM 0 HG LEU A 9 2.316 4.425 -6.146 1.00 0.39 H new ATOM 0 HD11 LEU A 9 0.538 4.787 -4.475 1.00 0.41 H new ATOM 0 HD12 LEU A 9 1.243 3.157 -4.362 1.00 0.41 H new ATOM 0 HD13 LEU A 9 1.692 4.405 -3.175 1.00 0.41 H new ATOM 0 HD21 LEU A 9 1.896 6.701 -5.160 1.00 0.43 H new ATOM 0 HD22 LEU A 9 3.134 6.373 -3.924 1.00 0.43 H new ATOM 0 HD23 LEU A 9 3.598 6.497 -5.638 1.00 0.43 H new ATOM 148 N ARG A 10 2.188 0.774 -5.593 1.00 0.36 N ATOM 149 CA ARG A 10 1.542 -0.022 -6.611 1.00 0.37 C ATOM 150 C ARG A 10 0.063 0.352 -6.683 1.00 0.39 C ATOM 151 O ARG A 10 -0.809 -0.375 -6.212 1.00 0.42 O ATOM 152 CB ARG A 10 1.776 -1.483 -6.251 1.00 0.40 C ATOM 153 CG ARG A 10 1.447 -2.445 -7.397 1.00 0.45 C ATOM 154 CD ARG A 10 2.535 -2.505 -8.480 1.00 0.91 C ATOM 155 NE ARG A 10 1.998 -2.354 -9.842 1.00 1.41 N ATOM 156 CZ ARG A 10 1.396 -3.309 -10.573 1.00 1.75 C ATOM 157 NH1 ARG A 10 0.963 -4.446 -10.015 1.00 2.91 N ATOM 158 NH2 ARG A 10 1.220 -3.113 -11.885 1.00 2.75 N ATOM 0 H ARG A 10 1.949 0.487 -4.644 1.00 0.36 H new ATOM 0 HA ARG A 10 1.951 0.160 -7.605 1.00 0.37 H new ATOM 0 HB2 ARG A 10 2.818 -1.617 -5.960 1.00 0.40 H new ATOM 0 HB3 ARG A 10 1.168 -1.739 -5.384 1.00 0.40 H new ATOM 0 HG2 ARG A 10 1.296 -3.445 -6.989 1.00 0.45 H new ATOM 0 HG3 ARG A 10 0.506 -2.142 -7.856 1.00 0.45 H new ATOM 0 HD2 ARG A 10 3.268 -1.720 -8.295 1.00 0.91 H new ATOM 0 HD3 ARG A 10 3.062 -3.456 -8.406 1.00 0.91 H new ATOM 0 HE ARG A 10 2.092 -1.435 -10.274 1.00 1.41 H new ATOM 0 HH11 ARG A 10 1.087 -4.603 -9.015 1.00 2.91 H new ATOM 0 HH12 ARG A 10 0.509 -5.156 -10.590 1.00 2.91 H new ATOM 0 HH21 ARG A 10 1.541 -2.248 -12.319 1.00 2.75 H new ATOM 0 HH22 ARG A 10 0.765 -3.829 -12.451 1.00 2.75 H new ATOM 172 N ILE A 11 -0.212 1.487 -7.327 1.00 0.44 N ATOM 173 CA ILE A 11 -1.564 1.943 -7.641 1.00 0.42 C ATOM 174 C ILE A 11 -2.320 0.855 -8.416 1.00 0.50 C ATOM 175 O ILE A 11 -3.538 0.709 -8.285 1.00 0.42 O ATOM 176 CB ILE A 11 -1.485 3.280 -8.402 1.00 0.45 C ATOM 177 CG1 ILE A 11 -0.782 4.336 -7.525 1.00 0.58 C ATOM 178 CG2 ILE A 11 -2.897 3.761 -8.766 1.00 0.53 C ATOM 179 CD1 ILE A 11 -0.272 5.531 -8.330 1.00 1.60 C ATOM 0 H ILE A 11 0.514 2.126 -7.651 1.00 0.44 H new ATOM 0 HA ILE A 11 -2.129 2.122 -6.726 1.00 0.42 H new ATOM 0 HB ILE A 11 -0.913 3.136 -9.319 1.00 0.45 H new ATOM 0 HG12 ILE A 11 -1.476 4.688 -6.762 1.00 0.58 H new ATOM 0 HG13 ILE A 11 0.055 3.870 -7.005 1.00 0.58 H new ATOM 0 HG21 ILE A 11 -2.832 4.707 -9.304 1.00 0.53 H new ATOM 0 HG22 ILE A 11 -3.383 3.017 -9.397 1.00 0.53 H new ATOM 0 HG23 ILE A 11 -3.480 3.901 -7.856 1.00 0.53 H new ATOM 0 HD11 ILE A 11 0.213 6.241 -7.660 1.00 1.60 H new ATOM 0 HD12 ILE A 11 0.445 5.188 -9.076 1.00 1.60 H new ATOM 0 HD13 ILE A 11 -1.110 6.018 -8.829 1.00 1.60 H new ATOM 191 N GLY A 12 -1.576 0.078 -9.209 1.00 0.75 N ATOM 192 CA GLY A 12 -2.097 -0.906 -10.129 1.00 0.80 C ATOM 193 C GLY A 12 -2.296 -0.234 -11.484 1.00 0.86 C ATOM 194 O GLY A 12 -2.116 0.975 -11.617 1.00 1.09 O ATOM 0 H GLY A 12 -0.557 0.128 -9.219 1.00 0.75 H new ATOM 0 HA2 GLY A 12 -1.407 -1.745 -10.219 1.00 0.80 H new ATOM 0 HA3 GLY A 12 -3.041 -1.307 -9.761 1.00 0.80 H new ATOM 198 N PRO A 13 -2.624 -1.024 -12.507 1.00 0.99 N ATOM 199 CA PRO A 13 -2.761 -0.531 -13.859 1.00 1.14 C ATOM 200 C PRO A 13 -3.976 0.394 -14.005 1.00 0.91 C ATOM 201 O PRO A 13 -3.979 1.227 -14.910 1.00 1.39 O ATOM 202 CB PRO A 13 -2.839 -1.785 -14.739 1.00 1.49 C ATOM 203 CG PRO A 13 -3.380 -2.864 -13.798 1.00 1.53 C ATOM 204 CD PRO A 13 -2.809 -2.460 -12.439 1.00 1.25 C ATOM 0 HA PRO A 13 -1.920 0.094 -14.159 1.00 1.14 H new ATOM 0 HB2 PRO A 13 -3.499 -1.633 -15.593 1.00 1.49 H new ATOM 0 HB3 PRO A 13 -1.861 -2.056 -15.136 1.00 1.49 H new ATOM 0 HG2 PRO A 13 -4.470 -2.880 -13.788 1.00 1.53 H new ATOM 0 HG3 PRO A 13 -3.049 -3.859 -14.094 1.00 1.53 H new ATOM 0 HD2 PRO A 13 -3.490 -2.730 -11.632 1.00 1.25 H new ATOM 0 HD3 PRO A 13 -1.865 -2.968 -12.243 1.00 1.25 H new ATOM 212 N CYS A 14 -5.019 0.263 -13.168 1.00 0.67 N ATOM 213 CA CYS A 14 -6.274 0.925 -13.467 1.00 0.67 C ATOM 214 C CYS A 14 -6.180 2.386 -13.043 1.00 1.09 C ATOM 215 O CYS A 14 -5.300 2.774 -12.278 1.00 1.41 O ATOM 216 CB CYS A 14 -7.426 0.182 -12.791 1.00 0.49 C ATOM 217 SG CYS A 14 -8.271 -1.079 -13.763 1.00 0.89 S ATOM 0 H CYS A 14 -5.009 -0.282 -12.306 1.00 0.67 H new ATOM 0 HA CYS A 14 -6.475 0.907 -14.538 1.00 0.67 H new ATOM 0 HB2 CYS A 14 -7.041 -0.289 -11.887 1.00 0.49 H new ATOM 0 HB3 CYS A 14 -8.165 0.918 -12.476 1.00 0.49 H new ATOM 222 N LYS A 15 -7.102 3.202 -13.544 1.00 1.38 N ATOM 223 CA LYS A 15 -7.084 4.652 -13.412 1.00 1.82 C ATOM 224 C LYS A 15 -8.334 5.043 -12.624 1.00 1.57 C ATOM 225 O LYS A 15 -9.142 5.865 -13.042 1.00 1.88 O ATOM 226 CB LYS A 15 -6.959 5.302 -14.807 1.00 2.50 C ATOM 227 CG LYS A 15 -5.517 5.714 -15.158 1.00 4.39 C ATOM 228 CD LYS A 15 -4.529 4.544 -15.324 1.00 5.68 C ATOM 229 CE LYS A 15 -3.392 4.549 -14.287 1.00 7.43 C ATOM 230 NZ LYS A 15 -2.483 5.706 -14.445 1.00 8.57 N ATOM 0 H LYS A 15 -7.907 2.860 -14.069 1.00 1.38 H new ATOM 0 HA LYS A 15 -6.219 5.020 -12.860 1.00 1.82 H new ATOM 0 HB2 LYS A 15 -7.324 4.603 -15.560 1.00 2.50 H new ATOM 0 HB3 LYS A 15 -7.602 6.181 -14.850 1.00 2.50 H new ATOM 0 HG2 LYS A 15 -5.534 6.289 -16.084 1.00 4.39 H new ATOM 0 HG3 LYS A 15 -5.144 6.377 -14.377 1.00 4.39 H new ATOM 0 HD2 LYS A 15 -5.075 3.604 -15.248 1.00 5.68 H new ATOM 0 HD3 LYS A 15 -4.098 4.582 -16.324 1.00 5.68 H new ATOM 0 HE2 LYS A 15 -3.820 4.562 -13.284 1.00 7.43 H new ATOM 0 HE3 LYS A 15 -2.819 3.626 -14.377 1.00 7.43 H new ATOM 0 HZ1 LYS A 15 -1.672 5.600 -13.803 1.00 8.57 H new ATOM 0 HZ2 LYS A 15 -2.144 5.750 -15.427 1.00 8.57 H new ATOM 0 HZ3 LYS A 15 -2.994 6.583 -14.216 1.00 8.57 H new ATOM 244 N ARG A 16 -8.468 4.401 -11.464 1.00 1.13 N ATOM 245 CA ARG A 16 -9.459 4.683 -10.439 1.00 0.94 C ATOM 246 C ARG A 16 -8.771 5.202 -9.173 1.00 0.74 C ATOM 247 O ARG A 16 -7.544 5.220 -9.095 1.00 0.94 O ATOM 248 CB ARG A 16 -10.273 3.417 -10.153 1.00 0.86 C ATOM 249 CG ARG A 16 -11.552 3.332 -10.989 1.00 1.29 C ATOM 250 CD ARG A 16 -12.612 2.509 -10.252 1.00 1.54 C ATOM 251 NE ARG A 16 -12.147 1.155 -9.905 1.00 2.30 N ATOM 252 CZ ARG A 16 -12.983 0.172 -9.533 1.00 3.14 C ATOM 253 NH1 ARG A 16 -14.262 0.463 -9.258 1.00 3.45 N ATOM 254 NH2 ARG A 16 -12.549 -1.089 -9.445 1.00 4.74 N ATOM 0 H ARG A 16 -7.853 3.630 -11.205 1.00 1.13 H new ATOM 0 HA ARG A 16 -10.141 5.458 -10.789 1.00 0.94 H new ATOM 0 HB2 ARG A 16 -9.656 2.541 -10.352 1.00 0.86 H new ATOM 0 HB3 ARG A 16 -10.534 3.390 -9.095 1.00 0.86 H new ATOM 0 HG2 ARG A 16 -11.932 4.334 -11.188 1.00 1.29 H new ATOM 0 HG3 ARG A 16 -11.334 2.876 -11.955 1.00 1.29 H new ATOM 0 HD2 ARG A 16 -12.903 3.032 -9.341 1.00 1.54 H new ATOM 0 HD3 ARG A 16 -13.504 2.433 -10.874 1.00 1.54 H new ATOM 0 HE ARG A 16 -11.148 0.956 -9.949 1.00 2.30 H new ATOM 0 HH11 ARG A 16 -14.593 1.425 -9.332 1.00 3.45 H new ATOM 0 HH12 ARG A 16 -14.904 -0.277 -8.975 1.00 3.45 H new ATOM 0 HH21 ARG A 16 -11.577 -1.310 -9.661 1.00 4.74 H new ATOM 0 HH22 ARG A 16 -13.190 -1.830 -9.162 1.00 4.74 H new ATOM 268 N LYS A 17 -9.585 5.649 -8.212 1.00 0.60 N ATOM 269 CA LYS A 17 -9.179 6.501 -7.104 1.00 0.68 C ATOM 270 C LYS A 17 -9.855 6.002 -5.817 1.00 0.61 C ATOM 271 O LYS A 17 -10.857 6.568 -5.386 1.00 0.94 O ATOM 272 CB LYS A 17 -9.566 7.940 -7.511 1.00 0.82 C ATOM 273 CG LYS A 17 -8.956 9.094 -6.701 1.00 1.85 C ATOM 274 CD LYS A 17 -9.701 9.357 -5.383 1.00 3.05 C ATOM 275 CE LYS A 17 -9.280 10.668 -4.703 1.00 3.93 C ATOM 276 NZ LYS A 17 -7.960 10.555 -4.052 1.00 4.84 N ATOM 0 H LYS A 17 -10.578 5.416 -8.189 1.00 0.60 H new ATOM 0 HA LYS A 17 -8.109 6.477 -6.897 1.00 0.68 H new ATOM 0 HB2 LYS A 17 -9.290 8.080 -8.556 1.00 0.82 H new ATOM 0 HB3 LYS A 17 -10.651 8.026 -7.454 1.00 0.82 H new ATOM 0 HG2 LYS A 17 -7.912 8.867 -6.484 1.00 1.85 H new ATOM 0 HG3 LYS A 17 -8.966 10.001 -7.306 1.00 1.85 H new ATOM 0 HD2 LYS A 17 -10.773 9.384 -5.578 1.00 3.05 H new ATOM 0 HD3 LYS A 17 -9.522 8.527 -4.700 1.00 3.05 H new ATOM 0 HE2 LYS A 17 -9.252 11.467 -5.443 1.00 3.93 H new ATOM 0 HE3 LYS A 17 -10.028 10.947 -3.961 1.00 3.93 H new ATOM 0 HZ1 LYS A 17 -7.825 11.354 -3.401 1.00 4.84 H new ATOM 0 HZ2 LYS A 17 -7.911 9.663 -3.520 1.00 4.84 H new ATOM 0 HZ3 LYS A 17 -7.214 10.568 -4.776 1.00 4.84 H new ATOM 290 N ILE A 18 -9.339 4.916 -5.228 1.00 0.37 N ATOM 291 CA ILE A 18 -9.858 4.303 -4.003 1.00 0.33 C ATOM 292 C ILE A 18 -8.829 4.522 -2.885 1.00 0.28 C ATOM 293 O ILE A 18 -7.768 3.903 -2.929 1.00 0.28 O ATOM 294 CB ILE A 18 -10.094 2.797 -4.230 1.00 0.40 C ATOM 295 CG1 ILE A 18 -11.131 2.543 -5.340 1.00 0.45 C ATOM 296 CG2 ILE A 18 -10.552 2.097 -2.941 1.00 0.47 C ATOM 297 CD1 ILE A 18 -10.775 1.267 -6.101 1.00 0.86 C ATOM 0 H ILE A 18 -8.526 4.427 -5.603 1.00 0.37 H new ATOM 0 HA ILE A 18 -10.809 4.757 -3.724 1.00 0.33 H new ATOM 0 HB ILE A 18 -9.136 2.379 -4.541 1.00 0.40 H new ATOM 0 HG12 ILE A 18 -12.127 2.452 -4.906 1.00 0.45 H new ATOM 0 HG13 ILE A 18 -11.158 3.390 -6.025 1.00 0.45 H new ATOM 0 HG21 ILE A 18 -10.709 1.037 -3.139 1.00 0.47 H new ATOM 0 HG22 ILE A 18 -9.788 2.214 -2.172 1.00 0.47 H new ATOM 0 HG23 ILE A 18 -11.485 2.543 -2.596 1.00 0.47 H new ATOM 0 HD11 ILE A 18 -11.512 1.093 -6.885 1.00 0.86 H new ATOM 0 HD12 ILE A 18 -9.787 1.374 -6.549 1.00 0.86 H new ATOM 0 HD13 ILE A 18 -10.771 0.422 -5.413 1.00 0.86 H new ATOM 309 N PRO A 19 -9.095 5.372 -1.882 1.00 0.29 N ATOM 310 CA PRO A 19 -8.101 5.695 -0.868 1.00 0.29 C ATOM 311 C PRO A 19 -7.683 4.435 -0.097 1.00 0.28 C ATOM 312 O PRO A 19 -8.539 3.734 0.440 1.00 0.40 O ATOM 313 CB PRO A 19 -8.759 6.750 0.031 1.00 0.39 C ATOM 314 CG PRO A 19 -10.260 6.549 -0.183 1.00 0.43 C ATOM 315 CD PRO A 19 -10.354 6.047 -1.623 1.00 0.37 C ATOM 0 HA PRO A 19 -7.179 6.085 -1.299 1.00 0.29 H new ATOM 0 HB2 PRO A 19 -8.484 6.609 1.076 1.00 0.39 H new ATOM 0 HB3 PRO A 19 -8.449 7.758 -0.247 1.00 0.39 H new ATOM 0 HG2 PRO A 19 -10.672 5.826 0.521 1.00 0.43 H new ATOM 0 HG3 PRO A 19 -10.813 7.478 -0.046 1.00 0.43 H new ATOM 0 HD2 PRO A 19 -11.197 5.367 -1.747 1.00 0.37 H new ATOM 0 HD3 PRO A 19 -10.506 6.873 -2.317 1.00 0.37 H new ATOM 323 N SER A 20 -6.377 4.142 -0.048 1.00 0.27 N ATOM 324 CA SER A 20 -5.805 3.077 0.773 1.00 0.23 C ATOM 325 C SER A 20 -4.488 3.567 1.381 1.00 0.22 C ATOM 326 O SER A 20 -4.066 4.695 1.132 1.00 0.23 O ATOM 327 CB SER A 20 -5.553 1.801 -0.055 1.00 0.23 C ATOM 328 OG SER A 20 -6.647 1.460 -0.880 1.00 0.30 O ATOM 0 H SER A 20 -5.678 4.651 -0.590 1.00 0.27 H new ATOM 0 HA SER A 20 -6.515 2.828 1.561 1.00 0.23 H new ATOM 0 HB2 SER A 20 -4.667 1.944 -0.674 1.00 0.23 H new ATOM 0 HB3 SER A 20 -5.340 0.972 0.619 1.00 0.23 H new ATOM 0 HG SER A 20 -6.436 0.646 -1.384 1.00 0.30 H new ATOM 334 N PHE A 21 -3.823 2.693 2.139 1.00 0.23 N ATOM 335 CA PHE A 21 -2.492 2.898 2.697 1.00 0.22 C ATOM 336 C PHE A 21 -1.589 1.763 2.230 1.00 0.22 C ATOM 337 O PHE A 21 -2.070 0.639 2.104 1.00 0.22 O ATOM 338 CB PHE A 21 -2.563 2.911 4.228 1.00 0.24 C ATOM 339 CG PHE A 21 -3.371 4.052 4.805 1.00 0.23 C ATOM 340 CD1 PHE A 21 -4.765 3.933 4.938 1.00 0.25 C ATOM 341 CD2 PHE A 21 -2.729 5.239 5.200 1.00 0.28 C ATOM 342 CE1 PHE A 21 -5.513 4.992 5.480 1.00 0.32 C ATOM 343 CE2 PHE A 21 -3.471 6.284 5.776 1.00 0.30 C ATOM 344 CZ PHE A 21 -4.864 6.165 5.903 1.00 0.34 C ATOM 0 H PHE A 21 -4.217 1.786 2.389 1.00 0.23 H new ATOM 0 HA PHE A 21 -2.092 3.854 2.359 1.00 0.22 H new ATOM 0 HB2 PHE A 21 -2.993 1.969 4.568 1.00 0.24 H new ATOM 0 HB3 PHE A 21 -1.550 2.961 4.626 1.00 0.24 H new ATOM 0 HD1 PHE A 21 -5.262 3.027 4.623 1.00 0.25 H new ATOM 0 HD2 PHE A 21 -1.664 5.348 5.060 1.00 0.28 H new ATOM 0 HE1 PHE A 21 -6.586 4.905 5.571 1.00 0.32 H new ATOM 0 HE2 PHE A 21 -2.971 7.177 6.120 1.00 0.30 H new ATOM 0 HZ PHE A 21 -5.438 6.976 6.326 1.00 0.34 H new ATOM 354 N TYR A 22 -0.309 2.041 1.971 1.00 0.24 N ATOM 355 CA TYR A 22 0.701 1.051 1.624 1.00 0.26 C ATOM 356 C TYR A 22 1.968 1.365 2.412 1.00 0.23 C ATOM 357 O TYR A 22 2.110 2.480 2.914 1.00 0.27 O ATOM 358 CB TYR A 22 1.003 1.086 0.120 1.00 0.29 C ATOM 359 CG TYR A 22 1.922 2.191 -0.349 1.00 0.30 C ATOM 360 CD1 TYR A 22 1.523 3.536 -0.256 1.00 0.37 C ATOM 361 CD2 TYR A 22 3.202 1.869 -0.838 1.00 0.35 C ATOM 362 CE1 TYR A 22 2.403 4.555 -0.642 1.00 0.44 C ATOM 363 CE2 TYR A 22 4.065 2.888 -1.267 1.00 0.43 C ATOM 364 CZ TYR A 22 3.652 4.227 -1.191 1.00 0.46 C ATOM 365 OH TYR A 22 4.482 5.223 -1.602 1.00 0.57 O ATOM 0 H TYR A 22 0.059 2.992 1.999 1.00 0.24 H new ATOM 0 HA TYR A 22 0.334 0.055 1.871 1.00 0.26 H new ATOM 0 HB2 TYR A 22 1.443 0.130 -0.164 1.00 0.29 H new ATOM 0 HB3 TYR A 22 0.059 1.174 -0.417 1.00 0.29 H new ATOM 0 HD1 TYR A 22 0.539 3.783 0.113 1.00 0.37 H new ATOM 0 HD2 TYR A 22 3.519 0.838 -0.883 1.00 0.35 H new ATOM 0 HE1 TYR A 22 2.121 5.590 -0.517 1.00 0.44 H new ATOM 0 HE2 TYR A 22 5.043 2.643 -1.654 1.00 0.43 H new ATOM 0 HH TYR A 22 4.328 6.023 -1.057 1.00 0.57 H new ATOM 375 N TYR A 23 2.897 0.412 2.494 1.00 0.20 N ATOM 376 CA TYR A 23 4.190 0.649 3.112 1.00 0.20 C ATOM 377 C TYR A 23 5.205 1.071 2.058 1.00 0.21 C ATOM 378 O TYR A 23 5.649 0.233 1.274 1.00 0.23 O ATOM 379 CB TYR A 23 4.657 -0.590 3.875 1.00 0.22 C ATOM 380 CG TYR A 23 5.770 -0.262 4.846 1.00 0.23 C ATOM 381 CD1 TYR A 23 7.117 -0.323 4.439 1.00 0.26 C ATOM 382 CD2 TYR A 23 5.466 -0.008 6.190 1.00 0.38 C ATOM 383 CE1 TYR A 23 8.134 -0.324 5.411 1.00 0.37 C ATOM 384 CE2 TYR A 23 6.492 0.198 7.122 1.00 0.47 C ATOM 385 CZ TYR A 23 7.817 -0.059 6.755 1.00 0.46 C ATOM 386 OH TYR A 23 8.787 -0.050 7.706 1.00 0.65 O ATOM 0 H TYR A 23 2.771 -0.535 2.136 1.00 0.20 H new ATOM 0 HA TYR A 23 4.095 1.461 3.833 1.00 0.20 H new ATOM 0 HB2 TYR A 23 3.816 -1.022 4.418 1.00 0.22 H new ATOM 0 HB3 TYR A 23 5.001 -1.345 3.168 1.00 0.22 H new ATOM 0 HD1 TYR A 23 7.367 -0.369 3.389 1.00 0.26 H new ATOM 0 HD2 TYR A 23 4.435 0.029 6.509 1.00 0.38 H new ATOM 0 HE1 TYR A 23 9.155 -0.528 5.126 1.00 0.37 H new ATOM 0 HE2 TYR A 23 6.261 0.552 8.116 1.00 0.47 H new ATOM 0 HH TYR A 23 8.997 0.876 7.950 1.00 0.65 H new ATOM 396 N LYS A 24 5.613 2.343 2.038 1.00 0.26 N ATOM 397 CA LYS A 24 6.700 2.736 1.163 1.00 0.29 C ATOM 398 C LYS A 24 8.014 2.276 1.793 1.00 0.34 C ATOM 399 O LYS A 24 8.652 3.035 2.519 1.00 0.39 O ATOM 400 CB LYS A 24 6.654 4.248 0.894 1.00 0.36 C ATOM 401 CG LYS A 24 7.492 4.598 -0.347 1.00 0.52 C ATOM 402 CD LYS A 24 7.343 6.073 -0.763 1.00 1.07 C ATOM 403 CE LYS A 24 8.449 6.959 -0.175 1.00 1.87 C ATOM 404 NZ LYS A 24 7.977 8.323 0.143 1.00 3.07 N ATOM 0 H LYS A 24 5.215 3.093 2.603 1.00 0.26 H new ATOM 0 HA LYS A 24 6.607 2.258 0.188 1.00 0.29 H new ATOM 0 HB2 LYS A 24 5.622 4.566 0.745 1.00 0.36 H new ATOM 0 HB3 LYS A 24 7.033 4.790 1.761 1.00 0.36 H new ATOM 0 HG2 LYS A 24 8.542 4.385 -0.144 1.00 0.52 H new ATOM 0 HG3 LYS A 24 7.192 3.958 -1.177 1.00 0.52 H new ATOM 0 HD2 LYS A 24 7.363 6.145 -1.850 1.00 1.07 H new ATOM 0 HD3 LYS A 24 6.371 6.444 -0.436 1.00 1.07 H new ATOM 0 HE2 LYS A 24 8.839 6.494 0.730 1.00 1.87 H new ATOM 0 HE3 LYS A 24 9.275 7.021 -0.883 1.00 1.87 H new ATOM 0 HZ1 LYS A 24 8.784 8.979 0.142 1.00 3.07 H new ATOM 0 HZ2 LYS A 24 7.284 8.626 -0.571 1.00 3.07 H new ATOM 0 HZ3 LYS A 24 7.530 8.326 1.082 1.00 3.07 H new ATOM 418 N TRP A 25 8.454 1.052 1.486 1.00 0.43 N ATOM 419 CA TRP A 25 9.737 0.524 1.952 1.00 0.45 C ATOM 420 C TRP A 25 10.903 1.456 1.608 1.00 0.42 C ATOM 421 O TRP A 25 11.885 1.508 2.342 1.00 0.41 O ATOM 422 CB TRP A 25 9.959 -0.890 1.409 1.00 0.55 C ATOM 423 CG TRP A 25 11.183 -1.607 1.907 1.00 0.54 C ATOM 424 CD1 TRP A 25 12.430 -1.459 1.405 1.00 0.67 C ATOM 425 CD2 TRP A 25 11.308 -2.609 2.965 1.00 0.49 C ATOM 426 NE1 TRP A 25 13.317 -2.250 2.106 1.00 0.64 N ATOM 427 CE2 TRP A 25 12.679 -2.988 3.078 1.00 0.55 C ATOM 428 CE3 TRP A 25 10.395 -3.291 3.798 1.00 0.56 C ATOM 429 CZ2 TRP A 25 13.123 -3.951 3.999 1.00 0.66 C ATOM 430 CZ3 TRP A 25 10.826 -4.250 4.734 1.00 0.74 C ATOM 431 CH2 TRP A 25 12.190 -4.571 4.847 1.00 0.77 C ATOM 0 H TRP A 25 7.928 0.399 0.906 1.00 0.43 H new ATOM 0 HA TRP A 25 9.701 0.469 3.040 1.00 0.45 H new ATOM 0 HB2 TRP A 25 9.085 -1.493 1.655 1.00 0.55 H new ATOM 0 HB3 TRP A 25 10.013 -0.835 0.322 1.00 0.55 H new ATOM 0 HD1 TRP A 25 12.693 -0.817 0.578 1.00 0.67 H new ATOM 0 HE1 TRP A 25 14.321 -2.284 1.927 1.00 0.64 H new ATOM 0 HE3 TRP A 25 9.341 -3.072 3.715 1.00 0.56 H new ATOM 0 HZ2 TRP A 25 14.170 -4.212 4.055 1.00 0.66 H new ATOM 0 HZ3 TRP A 25 10.104 -4.742 5.369 1.00 0.74 H new ATOM 0 HH2 TRP A 25 12.519 -5.291 5.582 1.00 0.77 H new ATOM 442 N LYS A 26 10.774 2.233 0.528 1.00 0.48 N ATOM 443 CA LYS A 26 11.758 3.233 0.128 1.00 0.52 C ATOM 444 C LYS A 26 11.919 4.325 1.202 1.00 0.53 C ATOM 445 O LYS A 26 12.997 4.899 1.322 1.00 0.67 O ATOM 446 CB LYS A 26 11.358 3.788 -1.249 1.00 0.61 C ATOM 447 CG LYS A 26 12.492 4.530 -1.969 1.00 0.85 C ATOM 448 CD LYS A 26 12.024 4.949 -3.373 1.00 1.71 C ATOM 449 CE LYS A 26 13.139 5.686 -4.132 1.00 2.35 C ATOM 450 NZ LYS A 26 12.728 6.082 -5.497 1.00 3.55 N ATOM 0 H LYS A 26 9.971 2.181 -0.099 1.00 0.48 H new ATOM 0 HA LYS A 26 12.744 2.776 0.038 1.00 0.52 H new ATOM 0 HB2 LYS A 26 11.018 2.965 -1.878 1.00 0.61 H new ATOM 0 HB3 LYS A 26 10.513 4.466 -1.126 1.00 0.61 H new ATOM 0 HG2 LYS A 26 12.787 5.409 -1.396 1.00 0.85 H new ATOM 0 HG3 LYS A 26 13.370 3.889 -2.044 1.00 0.85 H new ATOM 0 HD2 LYS A 26 11.718 4.067 -3.936 1.00 1.71 H new ATOM 0 HD3 LYS A 26 11.149 5.593 -3.291 1.00 1.71 H new ATOM 0 HE2 LYS A 26 13.430 6.574 -3.571 1.00 2.35 H new ATOM 0 HE3 LYS A 26 14.018 5.045 -4.192 1.00 2.35 H new ATOM 0 HZ1 LYS A 26 13.514 6.575 -5.967 1.00 3.55 H new ATOM 0 HZ2 LYS A 26 12.475 5.234 -6.043 1.00 3.55 H new ATOM 0 HZ3 LYS A 26 11.905 6.716 -5.442 1.00 3.55 H new ATOM 464 N ALA A 27 10.861 4.614 1.973 1.00 0.48 N ATOM 465 CA ALA A 27 10.920 5.430 3.190 1.00 0.47 C ATOM 466 C ALA A 27 10.964 4.569 4.450 1.00 0.42 C ATOM 467 O ALA A 27 11.231 5.091 5.529 1.00 0.72 O ATOM 468 CB ALA A 27 9.696 6.342 3.287 1.00 0.60 C ATOM 0 H ALA A 27 9.921 4.279 1.762 1.00 0.48 H new ATOM 0 HA ALA A 27 11.834 6.020 3.124 1.00 0.47 H new ATOM 0 HB1 ALA A 27 9.758 6.939 4.197 1.00 0.60 H new ATOM 0 HB2 ALA A 27 9.665 7.003 2.421 1.00 0.60 H new ATOM 0 HB3 ALA A 27 8.791 5.735 3.313 1.00 0.60 H new ATOM 474 N LYS A 28 10.652 3.276 4.338 1.00 0.29 N ATOM 475 CA LYS A 28 10.546 2.385 5.475 1.00 0.34 C ATOM 476 C LYS A 28 9.350 2.782 6.363 1.00 0.36 C ATOM 477 O LYS A 28 9.390 2.556 7.574 1.00 0.66 O ATOM 478 CB LYS A 28 11.919 2.289 6.192 1.00 0.49 C ATOM 479 CG LYS A 28 12.630 0.950 5.940 1.00 0.95 C ATOM 480 CD LYS A 28 12.110 -0.056 6.977 1.00 2.61 C ATOM 481 CE LYS A 28 12.395 -1.521 6.642 1.00 3.77 C ATOM 482 NZ LYS A 28 13.837 -1.832 6.648 1.00 4.10 N ATOM 0 H LYS A 28 10.466 2.823 3.444 1.00 0.29 H new ATOM 0 HA LYS A 28 10.318 1.368 5.158 1.00 0.34 H new ATOM 0 HB2 LYS A 28 12.558 3.104 5.853 1.00 0.49 H new ATOM 0 HB3 LYS A 28 11.774 2.422 7.264 1.00 0.49 H new ATOM 0 HG2 LYS A 28 12.430 0.595 4.929 1.00 0.95 H new ATOM 0 HG3 LYS A 28 13.710 1.068 6.029 1.00 0.95 H new ATOM 0 HD2 LYS A 28 12.557 0.175 7.944 1.00 2.61 H new ATOM 0 HD3 LYS A 28 11.033 0.076 7.084 1.00 2.61 H new ATOM 0 HE2 LYS A 28 11.886 -2.161 7.363 1.00 3.77 H new ATOM 0 HE3 LYS A 28 11.981 -1.753 5.661 1.00 3.77 H new ATOM 0 HZ1 LYS A 28 14.055 -2.485 5.868 1.00 4.10 H new ATOM 0 HZ2 LYS A 28 14.382 -0.954 6.527 1.00 4.10 H new ATOM 0 HZ3 LYS A 28 14.093 -2.276 7.553 1.00 4.10 H new ATOM 496 N GLN A 29 8.247 3.293 5.782 1.00 0.27 N ATOM 497 CA GLN A 29 7.056 3.629 6.560 1.00 0.29 C ATOM 498 C GLN A 29 5.763 3.543 5.740 1.00 0.23 C ATOM 499 O GLN A 29 5.797 3.445 4.516 1.00 0.24 O ATOM 500 CB GLN A 29 7.204 5.025 7.195 1.00 0.42 C ATOM 501 CG GLN A 29 6.810 5.023 8.683 1.00 1.95 C ATOM 502 CD GLN A 29 5.893 6.177 9.069 1.00 2.48 C ATOM 503 OE1 GLN A 29 4.820 5.959 9.632 1.00 3.56 O ATOM 504 NE2 GLN A 29 6.311 7.406 8.776 1.00 2.19 N ATOM 0 H GLN A 29 8.164 3.478 4.782 1.00 0.27 H new ATOM 0 HA GLN A 29 6.974 2.882 7.349 1.00 0.29 H new ATOM 0 HB2 GLN A 29 8.235 5.363 7.093 1.00 0.42 H new ATOM 0 HB3 GLN A 29 6.580 5.737 6.655 1.00 0.42 H new ATOM 0 HG2 GLN A 29 6.315 4.081 8.919 1.00 1.95 H new ATOM 0 HG3 GLN A 29 7.714 5.068 9.290 1.00 1.95 H new ATOM 0 HE21 GLN A 29 7.207 7.542 8.309 1.00 2.19 H new ATOM 0 HE22 GLN A 29 5.735 8.212 9.019 1.00 2.19 H new ATOM 513 N CYS A 30 4.627 3.599 6.442 1.00 0.27 N ATOM 514 CA CYS A 30 3.270 3.522 5.903 1.00 0.30 C ATOM 515 C CYS A 30 2.816 4.885 5.418 1.00 0.37 C ATOM 516 O CYS A 30 3.005 5.855 6.146 1.00 0.41 O ATOM 517 CB CYS A 30 2.311 3.090 7.007 1.00 0.36 C ATOM 518 SG CYS A 30 2.578 1.430 7.623 1.00 0.35 S ATOM 0 H CYS A 30 4.632 3.705 7.456 1.00 0.27 H new ATOM 0 HA CYS A 30 3.270 2.809 5.079 1.00 0.30 H new ATOM 0 HB2 CYS A 30 2.397 3.790 7.838 1.00 0.36 H new ATOM 0 HB3 CYS A 30 1.290 3.164 6.632 1.00 0.36 H new ATOM 523 N LEU A 31 2.188 4.962 4.239 1.00 0.37 N ATOM 524 CA LEU A 31 1.704 6.214 3.684 1.00 0.31 C ATOM 525 C LEU A 31 0.372 5.978 2.962 1.00 0.31 C ATOM 526 O LEU A 31 0.157 4.878 2.446 1.00 0.34 O ATOM 527 CB LEU A 31 2.757 6.778 2.713 1.00 0.34 C ATOM 528 CG LEU A 31 4.191 6.934 3.267 1.00 0.34 C ATOM 529 CD1 LEU A 31 5.117 7.399 2.141 1.00 0.47 C ATOM 530 CD2 LEU A 31 4.329 7.912 4.432 1.00 0.31 C ATOM 0 H LEU A 31 2.005 4.151 3.648 1.00 0.37 H new ATOM 0 HA LEU A 31 1.539 6.936 4.484 1.00 0.31 H new ATOM 0 HB2 LEU A 31 2.798 6.128 1.839 1.00 0.34 H new ATOM 0 HB3 LEU A 31 2.416 7.754 2.369 1.00 0.34 H new ATOM 0 HG LEU A 31 4.462 5.951 3.653 1.00 0.34 H new ATOM 0 HD11 LEU A 31 6.131 7.511 2.526 1.00 0.47 H new ATOM 0 HD12 LEU A 31 5.113 6.661 1.339 1.00 0.47 H new ATOM 0 HD13 LEU A 31 4.768 8.357 1.755 1.00 0.47 H new ATOM 0 HD21 LEU A 31 5.370 7.953 4.751 1.00 0.31 H new ATOM 0 HD22 LEU A 31 4.007 8.904 4.114 1.00 0.31 H new ATOM 0 HD23 LEU A 31 3.708 7.578 5.263 1.00 0.31 H new ATOM 542 N PRO A 32 -0.530 6.978 2.943 1.00 0.28 N ATOM 543 CA PRO A 32 -1.772 6.925 2.188 1.00 0.28 C ATOM 544 C PRO A 32 -1.484 7.025 0.688 1.00 0.30 C ATOM 545 O PRO A 32 -0.432 7.527 0.291 1.00 0.35 O ATOM 546 CB PRO A 32 -2.592 8.127 2.664 1.00 0.32 C ATOM 547 CG PRO A 32 -1.518 9.145 3.041 1.00 0.38 C ATOM 548 CD PRO A 32 -0.403 8.267 3.611 1.00 0.29 C ATOM 0 HA PRO A 32 -2.307 5.989 2.346 1.00 0.28 H new ATOM 0 HB2 PRO A 32 -3.249 8.504 1.880 1.00 0.32 H new ATOM 0 HB3 PRO A 32 -3.224 7.873 3.515 1.00 0.32 H new ATOM 0 HG2 PRO A 32 -1.181 9.716 2.176 1.00 0.38 H new ATOM 0 HG3 PRO A 32 -1.882 9.864 3.775 1.00 0.38 H new ATOM 0 HD2 PRO A 32 0.576 8.709 3.425 1.00 0.29 H new ATOM 0 HD3 PRO A 32 -0.504 8.159 4.691 1.00 0.29 H new ATOM 556 N PHE A 33 -2.424 6.570 -0.144 1.00 0.29 N ATOM 557 CA PHE A 33 -2.379 6.716 -1.591 1.00 0.34 C ATOM 558 C PHE A 33 -3.755 6.377 -2.169 1.00 0.32 C ATOM 559 O PHE A 33 -4.657 5.986 -1.427 1.00 0.32 O ATOM 560 CB PHE A 33 -1.292 5.822 -2.204 1.00 0.36 C ATOM 561 CG PHE A 33 -1.652 4.350 -2.319 1.00 0.34 C ATOM 562 CD1 PHE A 33 -1.891 3.582 -1.167 1.00 0.35 C ATOM 563 CD2 PHE A 33 -1.706 3.735 -3.584 1.00 0.49 C ATOM 564 CE1 PHE A 33 -2.081 2.195 -1.277 1.00 0.39 C ATOM 565 CE2 PHE A 33 -1.801 2.339 -3.682 1.00 0.56 C ATOM 566 CZ PHE A 33 -1.949 1.566 -2.524 1.00 0.48 C ATOM 0 H PHE A 33 -3.256 6.079 0.183 1.00 0.29 H new ATOM 0 HA PHE A 33 -2.126 7.747 -1.839 1.00 0.34 H new ATOM 0 HB2 PHE A 33 -1.052 6.199 -3.198 1.00 0.36 H new ATOM 0 HB3 PHE A 33 -0.388 5.912 -1.602 1.00 0.36 H new ATOM 0 HD1 PHE A 33 -1.929 4.058 -0.198 1.00 0.35 H new ATOM 0 HD2 PHE A 33 -1.674 4.338 -4.479 1.00 0.49 H new ATOM 0 HE1 PHE A 33 -2.329 1.613 -0.402 1.00 0.39 H new ATOM 0 HE2 PHE A 33 -1.760 1.861 -4.650 1.00 0.56 H new ATOM 0 HZ PHE A 33 -1.962 0.488 -2.591 1.00 0.48 H new ATOM 576 N ASP A 34 -3.896 6.497 -3.492 1.00 0.38 N ATOM 577 CA ASP A 34 -5.087 6.100 -4.213 1.00 0.38 C ATOM 578 C ASP A 34 -4.780 4.783 -4.903 1.00 0.34 C ATOM 579 O ASP A 34 -3.832 4.708 -5.681 1.00 0.51 O ATOM 580 CB ASP A 34 -5.433 7.166 -5.253 1.00 0.59 C ATOM 581 CG ASP A 34 -6.146 8.355 -4.641 1.00 0.94 C ATOM 582 OD1 ASP A 34 -7.070 8.157 -3.819 1.00 1.19 O ATOM 583 OD2 ASP A 34 -5.859 9.498 -5.060 1.00 2.39 O ATOM 0 H ASP A 34 -3.167 6.881 -4.094 1.00 0.38 H new ATOM 0 HA ASP A 34 -5.935 5.990 -3.537 1.00 0.38 H new ATOM 0 HB2 ASP A 34 -4.519 7.505 -5.741 1.00 0.59 H new ATOM 0 HB3 ASP A 34 -6.063 6.726 -6.026 1.00 0.59 H new ATOM 588 N TYR A 35 -5.576 3.754 -4.620 1.00 0.35 N ATOM 589 CA TYR A 35 -5.504 2.465 -5.274 1.00 0.35 C ATOM 590 C TYR A 35 -6.549 2.390 -6.384 1.00 0.49 C ATOM 591 O TYR A 35 -7.584 3.050 -6.324 1.00 0.49 O ATOM 592 CB TYR A 35 -5.725 1.356 -4.245 1.00 0.29 C ATOM 593 CG TYR A 35 -5.619 -0.025 -4.850 1.00 0.34 C ATOM 594 CD1 TYR A 35 -4.460 -0.364 -5.566 1.00 0.43 C ATOM 595 CD2 TYR A 35 -6.663 -0.962 -4.729 1.00 0.35 C ATOM 596 CE1 TYR A 35 -4.378 -1.598 -6.218 1.00 0.52 C ATOM 597 CE2 TYR A 35 -6.483 -2.257 -5.246 1.00 0.45 C ATOM 598 CZ TYR A 35 -5.350 -2.583 -5.986 1.00 0.58 C ATOM 599 OH TYR A 35 -5.045 -3.904 -6.065 1.00 1.21 O ATOM 0 H TYR A 35 -6.306 3.803 -3.909 1.00 0.35 H new ATOM 0 HA TYR A 35 -4.518 2.335 -5.720 1.00 0.35 H new ATOM 0 HB2 TYR A 35 -4.991 1.456 -3.445 1.00 0.29 H new ATOM 0 HB3 TYR A 35 -6.709 1.476 -3.792 1.00 0.29 H new ATOM 0 HD1 TYR A 35 -3.632 0.328 -5.613 1.00 0.43 H new ATOM 0 HD2 TYR A 35 -7.590 -0.690 -4.246 1.00 0.35 H new ATOM 0 HE1 TYR A 35 -3.565 -1.793 -6.902 1.00 0.52 H new ATOM 0 HE2 TYR A 35 -7.235 -3.011 -5.066 1.00 0.45 H new ATOM 0 HH TYR A 35 -5.422 -4.278 -6.889 1.00 1.21 H new ATOM 609 N SER A 36 -6.267 1.604 -7.423 1.00 0.61 N ATOM 610 CA SER A 36 -7.121 1.541 -8.595 1.00 0.61 C ATOM 611 C SER A 36 -8.267 0.527 -8.455 1.00 0.69 C ATOM 612 O SER A 36 -9.325 0.659 -9.080 1.00 1.33 O ATOM 613 CB SER A 36 -6.237 1.209 -9.787 1.00 0.59 C ATOM 614 OG SER A 36 -5.723 -0.112 -9.698 1.00 0.63 O ATOM 0 H SER A 36 -5.446 1.000 -7.470 1.00 0.61 H new ATOM 0 HA SER A 36 -7.611 2.506 -8.728 1.00 0.61 H new ATOM 0 HB2 SER A 36 -6.810 1.317 -10.708 1.00 0.59 H new ATOM 0 HB3 SER A 36 -5.412 1.919 -9.839 1.00 0.59 H new ATOM 0 HG SER A 36 -4.878 -0.101 -9.202 1.00 0.63 H new ATOM 620 N GLY A 37 -8.031 -0.537 -7.684 1.00 0.85 N ATOM 621 CA GLY A 37 -8.941 -1.661 -7.557 1.00 0.88 C ATOM 622 C GLY A 37 -8.460 -2.884 -8.336 1.00 0.81 C ATOM 623 O GLY A 37 -8.887 -3.994 -8.032 1.00 1.09 O ATOM 0 H GLY A 37 -7.185 -0.636 -7.123 1.00 0.85 H new ATOM 0 HA2 GLY A 37 -9.048 -1.922 -6.504 1.00 0.88 H new ATOM 0 HA3 GLY A 37 -9.928 -1.369 -7.915 1.00 0.88 H new ATOM 627 N CYS A 38 -7.615 -2.686 -9.354 1.00 0.71 N ATOM 628 CA CYS A 38 -7.223 -3.747 -10.279 1.00 0.74 C ATOM 629 C CYS A 38 -5.927 -4.384 -9.764 1.00 1.28 C ATOM 630 O CYS A 38 -5.814 -4.606 -8.562 1.00 2.84 O ATOM 631 CB CYS A 38 -7.177 -3.179 -11.709 1.00 0.89 C ATOM 632 SG CYS A 38 -8.754 -2.419 -12.234 1.00 1.38 S ATOM 0 H CYS A 38 -7.185 -1.784 -9.557 1.00 0.71 H new ATOM 0 HA CYS A 38 -7.948 -4.559 -10.327 1.00 0.74 H new ATOM 0 HB2 CYS A 38 -6.384 -2.434 -11.772 1.00 0.89 H new ATOM 0 HB3 CYS A 38 -6.918 -3.979 -12.403 1.00 0.89 H new ATOM 637 N GLY A 39 -4.951 -4.668 -10.634 1.00 0.64 N ATOM 638 CA GLY A 39 -3.737 -5.432 -10.341 1.00 1.00 C ATOM 639 C GLY A 39 -3.178 -5.257 -8.926 1.00 1.43 C ATOM 640 O GLY A 39 -3.199 -6.183 -8.120 1.00 3.36 O ATOM 0 H GLY A 39 -4.989 -4.357 -11.605 1.00 0.64 H new ATOM 0 HA2 GLY A 39 -3.945 -6.490 -10.503 1.00 1.00 H new ATOM 0 HA3 GLY A 39 -2.966 -5.146 -11.056 1.00 1.00 H new ATOM 644 N GLY A 40 -2.657 -4.063 -8.642 1.00 0.56 N ATOM 645 CA GLY A 40 -2.071 -3.741 -7.349 1.00 0.45 C ATOM 646 C GLY A 40 -0.999 -4.734 -6.924 1.00 0.60 C ATOM 647 O GLY A 40 -0.217 -5.214 -7.750 1.00 1.26 O ATOM 0 H GLY A 40 -2.632 -3.291 -9.308 1.00 0.56 H new ATOM 0 HA2 GLY A 40 -1.638 -2.741 -7.390 1.00 0.45 H new ATOM 0 HA3 GLY A 40 -2.857 -3.717 -6.595 1.00 0.45 H new ATOM 651 N ASN A 41 -0.948 -4.990 -5.617 1.00 0.42 N ATOM 652 CA ASN A 41 -0.190 -6.039 -4.974 1.00 0.42 C ATOM 653 C ASN A 41 -0.798 -6.293 -3.585 1.00 0.45 C ATOM 654 O ASN A 41 -1.943 -5.892 -3.342 1.00 0.60 O ATOM 655 CB ASN A 41 1.267 -5.601 -4.892 1.00 0.40 C ATOM 656 CG ASN A 41 1.466 -4.340 -4.045 1.00 0.38 C ATOM 657 OD1 ASN A 41 0.687 -4.017 -3.158 1.00 0.42 O ATOM 658 ND2 ASN A 41 2.516 -3.597 -4.337 1.00 0.41 N ATOM 0 H ASN A 41 -1.472 -4.429 -4.945 1.00 0.42 H new ATOM 0 HA ASN A 41 -0.230 -6.971 -5.537 1.00 0.42 H new ATOM 0 HB2 ASN A 41 1.861 -6.412 -4.471 1.00 0.40 H new ATOM 0 HB3 ASN A 41 1.643 -5.419 -5.899 1.00 0.40 H new ATOM 0 HD21 ASN A 41 2.691 -2.735 -3.820 1.00 0.41 H new ATOM 0 HD22 ASN A 41 3.153 -3.884 -5.080 1.00 0.41 H new ATOM 665 N ALA A 42 -0.018 -6.909 -2.681 1.00 0.39 N ATOM 666 CA ALA A 42 -0.452 -7.229 -1.319 1.00 0.38 C ATOM 667 C ALA A 42 -0.118 -6.129 -0.301 1.00 0.33 C ATOM 668 O ALA A 42 -0.611 -6.159 0.824 1.00 0.50 O ATOM 669 CB ALA A 42 0.174 -8.565 -0.897 1.00 0.42 C ATOM 0 H ALA A 42 0.939 -7.200 -2.881 1.00 0.39 H new ATOM 0 HA ALA A 42 -1.539 -7.305 -1.329 1.00 0.38 H new ATOM 0 HB1 ALA A 42 -0.143 -8.812 0.116 1.00 0.42 H new ATOM 0 HB2 ALA A 42 -0.150 -9.350 -1.580 1.00 0.42 H new ATOM 0 HB3 ALA A 42 1.261 -8.483 -0.927 1.00 0.42 H new ATOM 675 N ASN A 43 0.715 -5.154 -0.669 1.00 0.28 N ATOM 676 CA ASN A 43 1.135 -4.075 0.214 1.00 0.28 C ATOM 677 C ASN A 43 0.041 -3.010 0.278 1.00 0.34 C ATOM 678 O ASN A 43 0.230 -1.902 -0.216 1.00 0.50 O ATOM 679 CB ASN A 43 2.452 -3.477 -0.309 1.00 0.30 C ATOM 680 CG ASN A 43 3.129 -2.561 0.708 1.00 0.26 C ATOM 681 OD1 ASN A 43 2.619 -2.330 1.800 1.00 0.29 O ATOM 682 ND2 ASN A 43 4.284 -2.009 0.359 1.00 0.25 N ATOM 0 H ASN A 43 1.120 -5.095 -1.603 1.00 0.28 H new ATOM 0 HA ASN A 43 1.300 -4.459 1.221 1.00 0.28 H new ATOM 0 HB2 ASN A 43 3.133 -4.286 -0.574 1.00 0.30 H new ATOM 0 HB3 ASN A 43 2.254 -2.916 -1.222 1.00 0.30 H new ATOM 0 HD21 ASN A 43 4.764 -1.380 1.003 1.00 0.25 H new ATOM 0 HD22 ASN A 43 4.692 -2.213 -0.553 1.00 0.25 H new ATOM 689 N ARG A 44 -1.129 -3.344 0.828 1.00 0.29 N ATOM 690 CA ARG A 44 -2.271 -2.440 0.778 1.00 0.29 C ATOM 691 C ARG A 44 -3.236 -2.703 1.932 1.00 0.24 C ATOM 692 O ARG A 44 -3.619 -3.845 2.176 1.00 0.35 O ATOM 693 CB ARG A 44 -2.948 -2.599 -0.579 1.00 0.49 C ATOM 694 CG ARG A 44 -4.028 -1.536 -0.819 1.00 0.40 C ATOM 695 CD ARG A 44 -4.408 -1.508 -2.302 1.00 0.47 C ATOM 696 NE ARG A 44 -4.330 -2.833 -2.945 1.00 1.09 N ATOM 697 CZ ARG A 44 -5.130 -3.877 -2.689 1.00 2.95 C ATOM 698 NH1 ARG A 44 -6.186 -3.702 -1.888 1.00 4.38 N ATOM 699 NH2 ARG A 44 -4.856 -5.079 -3.207 1.00 3.59 N ATOM 0 H ARG A 44 -1.306 -4.226 1.308 1.00 0.29 H new ATOM 0 HA ARG A 44 -1.935 -1.409 0.893 1.00 0.29 H new ATOM 0 HB2 ARG A 44 -2.197 -2.535 -1.367 1.00 0.49 H new ATOM 0 HB3 ARG A 44 -3.396 -3.590 -0.645 1.00 0.49 H new ATOM 0 HG2 ARG A 44 -4.907 -1.755 -0.213 1.00 0.40 H new ATOM 0 HG3 ARG A 44 -3.663 -0.557 -0.509 1.00 0.40 H new ATOM 0 HD2 ARG A 44 -5.422 -1.121 -2.404 1.00 0.47 H new ATOM 0 HD3 ARG A 44 -3.748 -0.817 -2.827 1.00 0.47 H new ATOM 0 HE ARG A 44 -3.602 -2.967 -3.647 1.00 1.09 H new ATOM 0 HH11 ARG A 44 -6.372 -2.785 -1.483 1.00 4.38 H new ATOM 0 HH12 ARG A 44 -6.806 -4.486 -1.682 1.00 4.38 H new ATOM 0 HH21 ARG A 44 -4.035 -5.204 -3.800 1.00 3.59 H new ATOM 0 HH22 ARG A 44 -5.468 -5.871 -3.009 1.00 3.59 H new ATOM 713 N PHE A 45 -3.629 -1.627 2.613 1.00 0.22 N ATOM 714 CA PHE A 45 -4.357 -1.626 3.870 1.00 0.26 C ATOM 715 C PHE A 45 -5.416 -0.543 3.807 1.00 0.25 C ATOM 716 O PHE A 45 -5.212 0.480 3.151 1.00 0.28 O ATOM 717 CB PHE A 45 -3.368 -1.351 4.997 1.00 0.29 C ATOM 718 CG PHE A 45 -2.190 -2.304 4.999 1.00 0.33 C ATOM 719 CD1 PHE A 45 -2.335 -3.589 5.548 1.00 0.43 C ATOM 720 CD2 PHE A 45 -1.027 -1.983 4.275 1.00 0.38 C ATOM 721 CE1 PHE A 45 -1.276 -4.507 5.478 1.00 0.57 C ATOM 722 CE2 PHE A 45 0.022 -2.908 4.179 1.00 0.50 C ATOM 723 CZ PHE A 45 -0.099 -4.163 4.795 1.00 0.61 C ATOM 0 H PHE A 45 -3.434 -0.683 2.279 1.00 0.22 H new ATOM 0 HA PHE A 45 -4.842 -2.586 4.050 1.00 0.26 H new ATOM 0 HB2 PHE A 45 -3.001 -0.329 4.909 1.00 0.29 H new ATOM 0 HB3 PHE A 45 -3.887 -1.422 5.953 1.00 0.29 H new ATOM 0 HD1 PHE A 45 -3.262 -3.871 6.024 1.00 0.43 H new ATOM 0 HD2 PHE A 45 -0.942 -1.021 3.792 1.00 0.38 H new ATOM 0 HE1 PHE A 45 -1.366 -5.475 5.948 1.00 0.57 H new ATOM 0 HE2 PHE A 45 0.919 -2.656 3.633 1.00 0.50 H new ATOM 0 HZ PHE A 45 0.718 -4.868 4.743 1.00 0.61 H new ATOM 733 N LYS A 46 -6.546 -0.768 4.477 1.00 0.29 N ATOM 734 CA LYS A 46 -7.574 0.249 4.598 1.00 0.30 C ATOM 735 C LYS A 46 -7.193 1.218 5.713 1.00 0.28 C ATOM 736 O LYS A 46 -7.631 2.364 5.694 1.00 0.34 O ATOM 737 CB LYS A 46 -8.940 -0.405 4.833 1.00 0.37 C ATOM 738 CG LYS A 46 -9.364 -1.198 3.589 1.00 1.57 C ATOM 739 CD LYS A 46 -10.717 -1.879 3.828 1.00 2.08 C ATOM 740 CE LYS A 46 -11.212 -2.643 2.591 1.00 3.24 C ATOM 741 NZ LYS A 46 -10.291 -3.731 2.200 1.00 4.47 N ATOM 0 H LYS A 46 -6.767 -1.648 4.942 1.00 0.29 H new ATOM 0 HA LYS A 46 -7.651 0.818 3.672 1.00 0.30 H new ATOM 0 HB2 LYS A 46 -8.891 -1.067 5.697 1.00 0.37 H new ATOM 0 HB3 LYS A 46 -9.684 0.359 5.058 1.00 0.37 H new ATOM 0 HG2 LYS A 46 -9.432 -0.531 2.730 1.00 1.57 H new ATOM 0 HG3 LYS A 46 -8.609 -1.947 3.352 1.00 1.57 H new ATOM 0 HD2 LYS A 46 -10.631 -2.569 4.668 1.00 2.08 H new ATOM 0 HD3 LYS A 46 -11.455 -1.127 4.107 1.00 2.08 H new ATOM 0 HE2 LYS A 46 -12.198 -3.060 2.794 1.00 3.24 H new ATOM 0 HE3 LYS A 46 -11.325 -1.949 1.759 1.00 3.24 H new ATOM 0 HZ1 LYS A 46 -10.721 -4.292 1.437 1.00 4.47 H new ATOM 0 HZ2 LYS A 46 -9.394 -3.324 1.867 1.00 4.47 H new ATOM 0 HZ3 LYS A 46 -10.109 -4.344 3.021 1.00 4.47 H new ATOM 755 N THR A 47 -6.361 0.773 6.660 1.00 0.30 N ATOM 756 CA THR A 47 -5.930 1.586 7.780 1.00 0.33 C ATOM 757 C THR A 47 -4.409 1.715 7.795 1.00 0.27 C ATOM 758 O THR A 47 -3.671 0.837 7.341 1.00 0.30 O ATOM 759 CB THR A 47 -6.432 0.985 9.096 1.00 0.46 C ATOM 760 OG1 THR A 47 -5.718 -0.197 9.335 1.00 0.58 O ATOM 761 CG2 THR A 47 -7.932 0.671 9.111 1.00 0.73 C ATOM 0 H THR A 47 -5.970 -0.169 6.662 1.00 0.30 H new ATOM 0 HA THR A 47 -6.356 2.583 7.669 1.00 0.33 H new ATOM 0 HB THR A 47 -6.270 1.734 9.871 1.00 0.46 H new ATOM 0 HG1 THR A 47 -5.743 -0.762 8.534 1.00 0.58 H new ATOM 0 HG21 THR A 47 -8.206 0.249 10.078 1.00 0.73 H new ATOM 0 HG22 THR A 47 -8.497 1.588 8.942 1.00 0.73 H new ATOM 0 HG23 THR A 47 -8.161 -0.047 8.324 1.00 0.73 H new ATOM 769 N ILE A 48 -3.945 2.811 8.392 1.00 0.32 N ATOM 770 CA ILE A 48 -2.549 2.976 8.748 1.00 0.31 C ATOM 771 C ILE A 48 -2.165 1.969 9.829 1.00 0.30 C ATOM 772 O ILE A 48 -1.032 1.500 9.827 1.00 0.29 O ATOM 773 CB ILE A 48 -2.259 4.431 9.174 1.00 0.37 C ATOM 774 CG1 ILE A 48 -0.765 4.781 9.066 1.00 0.55 C ATOM 775 CG2 ILE A 48 -2.705 4.707 10.615 1.00 0.42 C ATOM 776 CD1 ILE A 48 -0.379 5.149 7.635 1.00 1.27 C ATOM 0 H ILE A 48 -4.532 3.607 8.640 1.00 0.32 H new ATOM 0 HA ILE A 48 -1.930 2.776 7.874 1.00 0.31 H new ATOM 0 HB ILE A 48 -2.831 5.052 8.485 1.00 0.37 H new ATOM 0 HG12 ILE A 48 -0.536 5.614 9.731 1.00 0.55 H new ATOM 0 HG13 ILE A 48 -0.166 3.933 9.399 1.00 0.55 H new ATOM 0 HG21 ILE A 48 -2.482 5.742 10.873 1.00 0.42 H new ATOM 0 HG22 ILE A 48 -3.778 4.534 10.703 1.00 0.42 H new ATOM 0 HG23 ILE A 48 -2.173 4.041 11.294 1.00 0.42 H new ATOM 0 HD11 ILE A 48 0.683 5.391 7.595 1.00 1.27 H new ATOM 0 HD12 ILE A 48 -0.584 4.307 6.975 1.00 1.27 H new ATOM 0 HD13 ILE A 48 -0.960 6.013 7.312 1.00 1.27 H new ATOM 788 N GLU A 49 -3.066 1.639 10.762 1.00 0.36 N ATOM 789 CA GLU A 49 -2.706 0.741 11.844 1.00 0.41 C ATOM 790 C GLU A 49 -2.472 -0.677 11.336 1.00 0.39 C ATOM 791 O GLU A 49 -1.530 -1.314 11.796 1.00 0.40 O ATOM 792 CB GLU A 49 -3.693 0.800 13.016 1.00 0.56 C ATOM 793 CG GLU A 49 -5.146 0.465 12.655 1.00 2.27 C ATOM 794 CD GLU A 49 -5.974 0.217 13.911 1.00 3.45 C ATOM 795 OE1 GLU A 49 -5.540 -0.640 14.713 1.00 4.34 O ATOM 796 OE2 GLU A 49 -7.010 0.901 14.051 1.00 4.21 O ATOM 0 H GLU A 49 -4.028 1.977 10.784 1.00 0.36 H new ATOM 0 HA GLU A 49 -1.757 1.092 12.248 1.00 0.41 H new ATOM 0 HB2 GLU A 49 -3.358 0.109 13.789 1.00 0.56 H new ATOM 0 HB3 GLU A 49 -3.663 1.801 13.447 1.00 0.56 H new ATOM 0 HG2 GLU A 49 -5.581 1.285 12.083 1.00 2.27 H new ATOM 0 HG3 GLU A 49 -5.172 -0.418 12.017 1.00 2.27 H new ATOM 803 N GLU A 50 -3.258 -1.168 10.370 1.00 0.39 N ATOM 804 CA GLU A 50 -2.976 -2.476 9.787 1.00 0.42 C ATOM 805 C GLU A 50 -1.565 -2.457 9.192 1.00 0.34 C ATOM 806 O GLU A 50 -0.763 -3.352 9.453 1.00 0.43 O ATOM 807 CB GLU A 50 -3.965 -2.809 8.666 1.00 0.62 C ATOM 808 CG GLU A 50 -5.416 -3.137 9.049 1.00 1.30 C ATOM 809 CD GLU A 50 -6.336 -2.929 7.842 1.00 2.57 C ATOM 810 OE1 GLU A 50 -6.237 -1.831 7.239 1.00 3.98 O ATOM 811 OE2 GLU A 50 -7.099 -3.858 7.512 1.00 3.20 O ATOM 0 H GLU A 50 -4.073 -0.690 9.986 1.00 0.39 H new ATOM 0 HA GLU A 50 -3.066 -3.228 10.571 1.00 0.42 H new ATOM 0 HB2 GLU A 50 -3.986 -1.963 7.979 1.00 0.62 H new ATOM 0 HB3 GLU A 50 -3.567 -3.660 8.113 1.00 0.62 H new ATOM 0 HG2 GLU A 50 -5.485 -4.168 9.396 1.00 1.30 H new ATOM 0 HG3 GLU A 50 -5.736 -2.501 9.874 1.00 1.30 H new ATOM 818 N CYS A 51 -1.267 -1.434 8.384 1.00 0.24 N ATOM 819 CA CYS A 51 0.035 -1.304 7.742 1.00 0.22 C ATOM 820 C CYS A 51 1.151 -1.270 8.783 1.00 0.25 C ATOM 821 O CYS A 51 2.095 -2.063 8.729 1.00 0.32 O ATOM 822 CB CYS A 51 0.075 -0.058 6.852 1.00 0.20 C ATOM 823 SG CYS A 51 1.702 0.257 6.149 1.00 0.30 S ATOM 0 H CYS A 51 -1.919 -0.682 8.161 1.00 0.24 H new ATOM 0 HA CYS A 51 0.194 -2.177 7.109 1.00 0.22 H new ATOM 0 HB2 CYS A 51 -0.647 -0.173 6.044 1.00 0.20 H new ATOM 0 HB3 CYS A 51 -0.236 0.808 7.436 1.00 0.20 H new ATOM 828 N ARG A 52 1.035 -0.345 9.742 1.00 0.23 N ATOM 829 CA ARG A 52 2.014 -0.172 10.790 1.00 0.26 C ATOM 830 C ARG A 52 2.189 -1.504 11.518 1.00 0.31 C ATOM 831 O ARG A 52 3.310 -1.971 11.642 1.00 0.37 O ATOM 832 CB ARG A 52 1.599 1.004 11.687 1.00 0.37 C ATOM 833 CG ARG A 52 2.720 1.441 12.637 1.00 0.55 C ATOM 834 CD ARG A 52 2.427 2.809 13.271 1.00 0.80 C ATOM 835 NE ARG A 52 2.623 3.916 12.313 1.00 1.07 N ATOM 836 CZ ARG A 52 2.777 5.206 12.657 1.00 2.09 C ATOM 837 NH1 ARG A 52 2.520 5.585 13.914 1.00 2.34 N ATOM 838 NH2 ARG A 52 3.189 6.113 11.763 1.00 3.33 N ATOM 0 H ARG A 52 0.249 0.303 9.802 1.00 0.23 H new ATOM 0 HA ARG A 52 2.995 0.094 10.396 1.00 0.26 H new ATOM 0 HB2 ARG A 52 1.307 1.848 11.062 1.00 0.37 H new ATOM 0 HB3 ARG A 52 0.723 0.721 12.270 1.00 0.37 H new ATOM 0 HG2 ARG A 52 2.843 0.695 13.422 1.00 0.55 H new ATOM 0 HG3 ARG A 52 3.662 1.487 12.091 1.00 0.55 H new ATOM 0 HD2 ARG A 52 1.401 2.826 13.639 1.00 0.80 H new ATOM 0 HD3 ARG A 52 3.078 2.956 14.133 1.00 0.80 H new ATOM 0 HE ARG A 52 2.643 3.685 11.320 1.00 1.07 H new ATOM 0 HH11 ARG A 52 2.210 4.897 14.601 1.00 2.34 H new ATOM 0 HH12 ARG A 52 2.634 6.562 14.186 1.00 2.34 H new ATOM 0 HH21 ARG A 52 3.391 5.829 10.804 1.00 3.33 H new ATOM 0 HH22 ARG A 52 3.301 7.088 12.040 1.00 3.33 H new ATOM 852 N ARG A 53 1.098 -2.168 11.901 1.00 0.36 N ATOM 853 CA ARG A 53 1.166 -3.415 12.650 1.00 0.49 C ATOM 854 C ARG A 53 1.775 -4.541 11.815 1.00 0.54 C ATOM 855 O ARG A 53 2.457 -5.417 12.341 1.00 0.69 O ATOM 856 CB ARG A 53 -0.240 -3.802 13.132 1.00 0.67 C ATOM 857 CG ARG A 53 -0.205 -4.880 14.222 1.00 1.47 C ATOM 858 CD ARG A 53 0.176 -4.263 15.571 1.00 2.19 C ATOM 859 NE ARG A 53 -0.940 -3.506 16.153 1.00 2.45 N ATOM 860 CZ ARG A 53 -0.878 -2.852 17.324 1.00 3.63 C ATOM 861 NH1 ARG A 53 0.294 -2.678 17.939 1.00 4.62 N ATOM 862 NH2 ARG A 53 -1.999 -2.388 17.886 1.00 4.60 N ATOM 0 H ARG A 53 0.148 -1.855 11.700 1.00 0.36 H new ATOM 0 HA ARG A 53 1.816 -3.262 13.511 1.00 0.49 H new ATOM 0 HB2 ARG A 53 -0.747 -2.917 13.516 1.00 0.67 H new ATOM 0 HB3 ARG A 53 -0.825 -4.163 12.286 1.00 0.67 H new ATOM 0 HG2 ARG A 53 -1.180 -5.362 14.298 1.00 1.47 H new ATOM 0 HG3 ARG A 53 0.513 -5.655 13.953 1.00 1.47 H new ATOM 0 HD2 ARG A 53 0.480 -5.051 16.260 1.00 2.19 H new ATOM 0 HD3 ARG A 53 1.035 -3.604 15.441 1.00 2.19 H new ATOM 0 HE ARG A 53 -1.818 -3.475 15.635 1.00 2.45 H new ATOM 0 HH11 ARG A 53 1.149 -3.043 17.519 1.00 4.62 H new ATOM 0 HH12 ARG A 53 0.334 -2.180 18.828 1.00 4.62 H new ATOM 0 HH21 ARG A 53 -2.898 -2.531 17.425 1.00 4.60 H new ATOM 0 HH22 ARG A 53 -1.956 -1.891 18.776 1.00 4.60 H new ATOM 876 N THR A 54 1.495 -4.557 10.512 1.00 0.46 N ATOM 877 CA THR A 54 2.052 -5.563 9.632 1.00 0.53 C ATOM 878 C THR A 54 3.569 -5.428 9.608 1.00 0.45 C ATOM 879 O THR A 54 4.290 -6.426 9.701 1.00 0.55 O ATOM 880 CB THR A 54 1.462 -5.413 8.224 1.00 0.66 C ATOM 881 OG1 THR A 54 0.078 -5.683 8.267 1.00 0.76 O ATOM 882 CG2 THR A 54 2.113 -6.389 7.251 1.00 0.86 C ATOM 0 H THR A 54 0.885 -3.882 10.050 1.00 0.46 H new ATOM 0 HA THR A 54 1.796 -6.557 10.000 1.00 0.53 H new ATOM 0 HB THR A 54 1.648 -4.394 7.884 1.00 0.66 H new ATOM 0 HG1 THR A 54 -0.390 -4.926 8.678 1.00 0.76 H new ATOM 0 HG21 THR A 54 1.676 -6.261 6.261 1.00 0.86 H new ATOM 0 HG22 THR A 54 3.184 -6.195 7.203 1.00 0.86 H new ATOM 0 HG23 THR A 54 1.945 -7.410 7.593 1.00 0.86 H new ATOM 890 N CYS A 55 4.061 -4.202 9.403 1.00 0.35 N ATOM 891 CA CYS A 55 5.477 -4.003 9.126 1.00 0.39 C ATOM 892 C CYS A 55 6.278 -3.642 10.379 1.00 0.36 C ATOM 893 O CYS A 55 7.233 -4.358 10.699 1.00 0.49 O ATOM 894 CB CYS A 55 5.685 -3.130 7.890 1.00 0.46 C ATOM 895 SG CYS A 55 7.169 -3.582 6.936 1.00 1.62 S ATOM 0 H CYS A 55 3.505 -3.347 9.424 1.00 0.35 H new ATOM 0 HA CYS A 55 5.922 -4.957 8.842 1.00 0.39 H new ATOM 0 HB2 CYS A 55 4.809 -3.208 7.246 1.00 0.46 H new ATOM 0 HB3 CYS A 55 5.762 -2.087 8.198 1.00 0.46 H new ATOM 900 N VAL A 56 5.840 -2.596 11.085 1.00 0.39 N ATOM 901 CA VAL A 56 6.280 -2.132 12.402 1.00 0.40 C ATOM 902 C VAL A 56 5.539 -2.964 13.474 1.00 0.44 C ATOM 903 O VAL A 56 4.960 -4.000 13.148 1.00 0.49 O ATOM 904 CB VAL A 56 5.999 -0.602 12.489 1.00 0.41 C ATOM 905 CG1 VAL A 56 6.688 0.133 13.655 1.00 0.62 C ATOM 906 CG2 VAL A 56 6.415 0.115 11.193 1.00 0.51 C ATOM 0 H VAL A 56 5.101 -1.999 10.715 1.00 0.39 H new ATOM 0 HA VAL A 56 7.348 -2.273 12.569 1.00 0.40 H new ATOM 0 HB VAL A 56 4.923 -0.555 12.659 1.00 0.41 H new ATOM 0 HG11 VAL A 56 6.427 1.191 13.624 1.00 0.62 H new ATOM 0 HG12 VAL A 56 6.357 -0.295 14.601 1.00 0.62 H new ATOM 0 HG13 VAL A 56 7.769 0.024 13.566 1.00 0.62 H new ATOM 0 HG21 VAL A 56 6.207 1.181 11.284 1.00 0.51 H new ATOM 0 HG22 VAL A 56 7.481 -0.033 11.021 1.00 0.51 H new ATOM 0 HG23 VAL A 56 5.852 -0.294 10.354 1.00 0.51 H new ATOM 916 N GLY A 57 5.581 -2.546 14.742 1.00 0.68 N ATOM 917 CA GLY A 57 4.790 -3.121 15.821 1.00 0.98 C ATOM 918 C GLY A 57 3.470 -2.372 16.006 1.00 2.67 C ATOM 919 O GLY A 57 3.210 -1.419 15.274 1.00 3.66 O ATOM 0 H GLY A 57 6.181 -1.781 15.049 1.00 0.68 H new ATOM 0 HA2 GLY A 57 4.588 -4.170 15.606 1.00 0.98 H new ATOM 0 HA3 GLY A 57 5.361 -3.090 16.749 1.00 0.98 H new