USER MOD reduce.3.24.130724 H: found=0, std=0, add=492, rem=0, adj=20 USER MOD reduce.3.24.130724 removed 485 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 13 CYS SG : rot -150:sc= -6.87! USER MOD Set 1.2: A 15 GLN : amide:sc= -0.462 K(o=-8.2,f=-11!) USER MOD Set 1.3: A 55 THR OG1 : rot 180:sc= -0.851 USER MOD Set 2.1: A 9 THR OG1 : rot -79:sc= -0.0682 USER MOD Set 2.2: A 57 CYS SG : rot 115:sc= -0.108 USER MOD Single : A 3 SER OG : rot 180:sc= -0.326 USER MOD Single : A 5 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 TYR OH : rot 37:sc= -0.796 USER MOD Single : A 10 CYS SG : rot 180:sc= 0 USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 16 CYS SG : rot -94:sc= -8.69! USER MOD Single : A 20 CYS SG : rot 100:sc= -3.8! USER MOD Single : A 27 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 33 CYS SG : rot 180:sc= 0 USER MOD Single : A 34 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 37 GLN : amide:sc= -1.75 K(o=-1.7,f=-3.6!) USER MOD Single : A 40 SER OG : rot 180:sc= -0.255 USER MOD Single : A 41 SER OG : rot 170:sc= -1.36 USER MOD Single : A 44 THR OG1 : rot 180:sc= 0 USER MOD Single : A 47 CYS SG : rot 180:sc= 0.0888 USER MOD Single : A 50 CYS SG : rot 180:sc= -1.18 USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 53 CYS SG : rot 102:sc= 0.722 USER MOD Single : A 59 THR OG1 : rot 180:sc= -0.854! USER MOD Single : A 63 SER OG : rot 180:sc= 0 USER MOD Single : A 67 TYR OH : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 29 N SER A 3 1.378 -5.912 8.699 1.00 1.87 N ATOM 30 CA SER A 3 2.014 -6.128 7.411 1.00 1.56 C ATOM 31 C SER A 3 1.499 -5.106 6.396 1.00 1.36 C ATOM 32 O SER A 3 0.479 -4.458 6.624 1.00 1.71 O ATOM 33 CB SER A 3 1.765 -7.550 6.905 1.00 1.88 C ATOM 34 OG SER A 3 1.719 -7.610 5.482 1.00 2.54 O ATOM 0 HA SER A 3 3.089 -5.999 7.534 1.00 1.56 H new ATOM 0 HB2 SER A 3 2.553 -8.208 7.270 1.00 1.88 H new ATOM 0 HB3 SER A 3 0.825 -7.921 7.314 1.00 1.88 H new ATOM 0 HG SER A 3 1.560 -8.535 5.199 1.00 2.54 H new ATOM 40 N VAL A 4 2.230 -4.992 5.296 1.00 1.29 N ATOM 41 CA VAL A 4 1.860 -4.060 4.245 1.00 1.15 C ATOM 42 C VAL A 4 2.718 -4.327 3.007 1.00 1.09 C ATOM 43 O VAL A 4 3.082 -3.398 2.287 1.00 1.61 O ATOM 44 CB VAL A 4 1.978 -2.622 4.755 1.00 1.25 C ATOM 45 CG1 VAL A 4 3.400 -2.326 5.236 1.00 2.14 C ATOM 46 CG2 VAL A 4 1.542 -1.622 3.683 1.00 1.98 C ATOM 0 H VAL A 4 3.077 -5.530 5.110 1.00 1.29 H new ATOM 0 HA VAL A 4 0.819 -4.204 3.956 1.00 1.15 H new ATOM 0 HB VAL A 4 1.307 -2.513 5.607 1.00 1.25 H new ATOM 0 HG11 VAL A 4 3.457 -1.298 5.593 1.00 2.14 H new ATOM 0 HG12 VAL A 4 3.659 -3.007 6.047 1.00 2.14 H new ATOM 0 HG13 VAL A 4 4.099 -2.462 4.411 1.00 2.14 H new ATOM 0 HG21 VAL A 4 1.636 -0.608 4.072 1.00 1.98 H new ATOM 0 HG22 VAL A 4 2.175 -1.733 2.803 1.00 1.98 H new ATOM 0 HG23 VAL A 4 0.504 -1.811 3.410 1.00 1.98 H new ATOM 56 N LYS A 5 3.018 -5.600 2.797 1.00 1.01 N ATOM 57 CA LYS A 5 3.827 -6.001 1.659 1.00 1.03 C ATOM 58 C LYS A 5 3.187 -5.474 0.373 1.00 0.99 C ATOM 59 O LYS A 5 2.199 -4.742 0.422 1.00 1.10 O ATOM 60 CB LYS A 5 4.043 -7.516 1.662 1.00 1.25 C ATOM 61 CG LYS A 5 5.369 -7.879 2.334 1.00 1.56 C ATOM 62 CD LYS A 5 6.489 -8.012 1.301 1.00 2.34 C ATOM 63 CE LYS A 5 6.308 -9.274 0.455 1.00 2.37 C ATOM 64 NZ LYS A 5 7.378 -9.374 -0.562 1.00 3.11 N ATOM 0 H LYS A 5 2.715 -6.368 3.396 1.00 1.01 H new ATOM 0 HA LYS A 5 4.822 -5.560 1.725 1.00 1.03 H new ATOM 0 HB2 LYS A 5 3.220 -8.003 2.186 1.00 1.25 H new ATOM 0 HB3 LYS A 5 4.035 -7.890 0.638 1.00 1.25 H new ATOM 0 HG2 LYS A 5 5.632 -7.114 3.064 1.00 1.56 H new ATOM 0 HG3 LYS A 5 5.260 -8.816 2.880 1.00 1.56 H new ATOM 0 HD2 LYS A 5 6.498 -7.135 0.654 1.00 2.34 H new ATOM 0 HD3 LYS A 5 7.454 -8.045 1.807 1.00 2.34 H new ATOM 0 HE2 LYS A 5 6.325 -10.155 1.097 1.00 2.37 H new ATOM 0 HE3 LYS A 5 5.334 -9.255 -0.034 1.00 2.37 H new ATOM 0 HZ1 LYS A 5 7.240 -10.236 -1.127 1.00 3.11 H new ATOM 0 HZ2 LYS A 5 7.344 -8.542 -1.185 1.00 3.11 H new ATOM 0 HZ3 LYS A 5 8.304 -9.414 -0.089 1.00 3.11 H new ATOM 78 N ILE A 6 3.775 -5.868 -0.747 1.00 1.15 N ATOM 79 CA ILE A 6 3.274 -5.444 -2.044 1.00 1.23 C ATOM 80 C ILE A 6 2.114 -6.352 -2.459 1.00 1.02 C ATOM 81 O ILE A 6 2.331 -7.476 -2.909 1.00 1.33 O ATOM 82 CB ILE A 6 4.411 -5.393 -3.067 1.00 1.65 C ATOM 83 CG1 ILE A 6 5.451 -4.340 -2.678 1.00 1.92 C ATOM 84 CG2 ILE A 6 3.868 -5.168 -4.479 1.00 2.21 C ATOM 85 CD1 ILE A 6 6.661 -4.988 -2.003 1.00 2.06 C ATOM 0 H ILE A 6 4.593 -6.476 -0.784 1.00 1.15 H new ATOM 0 HA ILE A 6 2.881 -4.429 -1.988 1.00 1.23 H new ATOM 0 HB ILE A 6 4.915 -6.359 -3.066 1.00 1.65 H new ATOM 0 HG12 ILE A 6 5.773 -3.797 -3.566 1.00 1.92 H new ATOM 0 HG13 ILE A 6 5.001 -3.611 -2.004 1.00 1.92 H new ATOM 0 HG21 ILE A 6 4.696 -5.136 -5.187 1.00 2.21 H new ATOM 0 HG22 ILE A 6 3.196 -5.984 -4.744 1.00 2.21 H new ATOM 0 HG23 ILE A 6 3.324 -4.224 -4.514 1.00 2.21 H new ATOM 0 HD11 ILE A 6 7.385 -4.218 -1.737 1.00 2.06 H new ATOM 0 HD12 ILE A 6 6.339 -5.510 -1.102 1.00 2.06 H new ATOM 0 HD13 ILE A 6 7.123 -5.698 -2.689 1.00 2.06 H new ATOM 97 N TYR A 7 0.908 -5.830 -2.292 1.00 0.80 N ATOM 98 CA TYR A 7 -0.287 -6.579 -2.644 1.00 0.67 C ATOM 99 C TYR A 7 -1.212 -5.748 -3.535 1.00 0.60 C ATOM 100 O TYR A 7 -1.193 -4.520 -3.481 1.00 0.66 O ATOM 101 CB TYR A 7 -1.001 -6.877 -1.324 1.00 0.72 C ATOM 102 CG TYR A 7 -0.176 -7.714 -0.345 1.00 1.01 C ATOM 103 CD1 TYR A 7 0.662 -8.703 -0.819 1.00 1.55 C ATOM 104 CD2 TYR A 7 -0.270 -7.481 1.012 1.00 2.49 C ATOM 105 CE1 TYR A 7 1.439 -9.491 0.103 1.00 1.72 C ATOM 106 CE2 TYR A 7 0.507 -8.269 1.934 1.00 2.86 C ATOM 107 CZ TYR A 7 1.323 -9.235 1.434 1.00 1.85 C ATOM 108 OH TYR A 7 2.057 -9.979 2.304 1.00 2.30 O ATOM 0 H TYR A 7 0.732 -4.898 -1.918 1.00 0.80 H new ATOM 0 HA TYR A 7 -0.026 -7.484 -3.192 1.00 0.67 H new ATOM 0 HB2 TYR A 7 -1.267 -5.934 -0.846 1.00 0.72 H new ATOM 0 HB3 TYR A 7 -1.933 -7.400 -1.537 1.00 0.72 H new ATOM 0 HD1 TYR A 7 0.735 -8.886 -1.881 1.00 1.55 H new ATOM 0 HD2 TYR A 7 -0.926 -6.708 1.383 1.00 2.49 H new ATOM 0 HE1 TYR A 7 2.099 -10.268 -0.254 1.00 1.72 H new ATOM 0 HE2 TYR A 7 0.443 -8.097 2.998 1.00 2.86 H new ATOM 0 HH TYR A 7 2.936 -10.167 1.913 1.00 2.30 H new ATOM 118 N ASP A 8 -2.001 -6.453 -4.333 1.00 0.54 N ATOM 119 CA ASP A 8 -2.932 -5.796 -5.235 1.00 0.54 C ATOM 120 C ASP A 8 -4.258 -5.561 -4.509 1.00 0.62 C ATOM 121 O ASP A 8 -5.328 -5.769 -5.080 1.00 0.73 O ATOM 122 CB ASP A 8 -3.213 -6.662 -6.464 1.00 0.54 C ATOM 123 CG ASP A 8 -3.535 -8.127 -6.163 1.00 0.72 C ATOM 124 OD1 ASP A 8 -2.577 -8.866 -5.851 1.00 1.93 O ATOM 125 OD2 ASP A 8 -4.733 -8.474 -6.252 1.00 1.70 O ATOM 0 H ASP A 8 -2.015 -7.472 -4.374 1.00 0.54 H new ATOM 0 HA ASP A 8 -2.485 -4.854 -5.553 1.00 0.54 H new ATOM 0 HB2 ASP A 8 -4.049 -6.227 -7.013 1.00 0.54 H new ATOM 0 HB3 ASP A 8 -2.345 -6.624 -7.122 1.00 0.54 H new ATOM 130 N THR A 9 -4.145 -5.131 -3.261 1.00 0.68 N ATOM 131 CA THR A 9 -5.322 -4.867 -2.451 1.00 0.78 C ATOM 132 C THR A 9 -5.645 -3.371 -2.453 1.00 0.65 C ATOM 133 O THR A 9 -5.098 -2.613 -1.654 1.00 0.60 O ATOM 134 CB THR A 9 -5.071 -5.432 -1.052 1.00 0.93 C ATOM 135 OG1 THR A 9 -6.283 -5.173 -0.349 1.00 1.11 O ATOM 136 CG2 THR A 9 -4.015 -4.637 -0.280 1.00 0.97 C ATOM 0 H THR A 9 -3.256 -4.959 -2.791 1.00 0.68 H new ATOM 0 HA THR A 9 -6.203 -5.359 -2.862 1.00 0.78 H new ATOM 0 HB THR A 9 -4.755 -6.472 -1.133 1.00 0.93 H new ATOM 0 HG1 THR A 9 -6.301 -4.236 -0.061 1.00 1.11 H new ATOM 0 HG21 THR A 9 -3.875 -5.080 0.706 1.00 0.97 H new ATOM 0 HG22 THR A 9 -3.072 -4.660 -0.825 1.00 0.97 H new ATOM 0 HG23 THR A 9 -4.345 -3.604 -0.170 1.00 0.97 H new ATOM 144 N CYS A 10 -6.533 -2.991 -3.360 1.00 0.65 N ATOM 145 CA CYS A 10 -6.936 -1.600 -3.476 1.00 0.57 C ATOM 146 C CYS A 10 -8.360 -1.557 -4.035 1.00 0.68 C ATOM 147 O CYS A 10 -8.735 -2.395 -4.853 1.00 0.83 O ATOM 148 CB CYS A 10 -5.960 -0.799 -4.340 1.00 0.52 C ATOM 149 SG CYS A 10 -6.135 1.018 -4.212 1.00 0.58 S ATOM 0 H CYS A 10 -6.985 -3.622 -4.022 1.00 0.65 H new ATOM 0 HA CYS A 10 -6.918 -1.131 -2.492 1.00 0.57 H new ATOM 0 HB2 CYS A 10 -4.942 -1.072 -4.062 1.00 0.52 H new ATOM 0 HB3 CYS A 10 -6.095 -1.090 -5.382 1.00 0.52 H new ATOM 0 HG CYS A 10 -5.260 1.594 -4.982 1.00 0.58 H new ATOM 154 N ILE A 11 -9.114 -0.572 -3.570 1.00 0.77 N ATOM 155 CA ILE A 11 -10.488 -0.409 -4.013 1.00 0.91 C ATOM 156 C ILE A 11 -10.724 1.052 -4.402 1.00 1.00 C ATOM 157 O ILE A 11 -11.310 1.333 -5.446 1.00 1.22 O ATOM 158 CB ILE A 11 -11.459 -0.926 -2.949 1.00 0.84 C ATOM 159 CG1 ILE A 11 -11.232 -0.222 -1.610 1.00 0.72 C ATOM 160 CG2 ILE A 11 -11.369 -2.448 -2.819 1.00 1.12 C ATOM 161 CD1 ILE A 11 -12.188 0.961 -1.444 1.00 1.32 C ATOM 0 H ILE A 11 -8.799 0.121 -2.891 1.00 0.77 H new ATOM 0 HA ILE A 11 -10.675 -1.011 -4.902 1.00 0.91 H new ATOM 0 HB ILE A 11 -12.474 -0.689 -3.269 1.00 0.84 H new ATOM 0 HG12 ILE A 11 -11.378 -0.929 -0.794 1.00 0.72 H new ATOM 0 HG13 ILE A 11 -10.201 0.127 -1.549 1.00 0.72 H new ATOM 0 HG21 ILE A 11 -12.069 -2.790 -2.057 1.00 1.12 H new ATOM 0 HG22 ILE A 11 -11.619 -2.910 -3.774 1.00 1.12 H new ATOM 0 HG23 ILE A 11 -10.355 -2.729 -2.534 1.00 1.12 H new ATOM 0 HD11 ILE A 11 -12.006 1.444 -0.484 1.00 1.32 H new ATOM 0 HD12 ILE A 11 -12.023 1.678 -2.248 1.00 1.32 H new ATOM 0 HD13 ILE A 11 -13.218 0.605 -1.481 1.00 1.32 H new ATOM 173 N GLY A 12 -10.255 1.943 -3.541 1.00 1.14 N ATOM 174 CA GLY A 12 -10.408 3.368 -3.781 1.00 1.41 C ATOM 175 C GLY A 12 -10.801 4.102 -2.498 1.00 1.49 C ATOM 176 O GLY A 12 -11.700 4.942 -2.509 1.00 1.84 O ATOM 0 H GLY A 12 -9.769 1.706 -2.676 1.00 1.14 H new ATOM 0 HA2 GLY A 12 -9.474 3.777 -4.167 1.00 1.41 H new ATOM 0 HA3 GLY A 12 -11.168 3.532 -4.545 1.00 1.41 H new ATOM 180 N CYS A 13 -10.107 3.759 -1.422 1.00 1.34 N ATOM 181 CA CYS A 13 -10.372 4.375 -0.133 1.00 1.50 C ATOM 182 C CYS A 13 -9.391 5.533 0.057 1.00 1.81 C ATOM 183 O CYS A 13 -9.691 6.496 0.761 1.00 3.94 O ATOM 184 CB CYS A 13 -10.284 3.359 1.008 1.00 1.24 C ATOM 185 SG CYS A 13 -8.617 3.165 1.736 1.00 0.84 S ATOM 0 H CYS A 13 -9.362 3.063 -1.417 1.00 1.34 H new ATOM 0 HA CYS A 13 -11.392 4.758 -0.113 1.00 1.50 H new ATOM 0 HB2 CYS A 13 -10.976 3.657 1.795 1.00 1.24 H new ATOM 0 HB3 CYS A 13 -10.619 2.390 0.639 1.00 1.24 H new ATOM 0 HG CYS A 13 -8.477 1.952 2.183 1.00 0.84 H new ATOM 190 N THR A 14 -8.238 5.401 -0.583 1.00 1.10 N ATOM 191 CA THR A 14 -7.211 6.424 -0.493 1.00 1.15 C ATOM 192 C THR A 14 -6.313 6.173 0.720 1.00 1.27 C ATOM 193 O THR A 14 -5.124 6.489 0.692 1.00 2.66 O ATOM 194 CB THR A 14 -7.904 7.788 -0.464 1.00 1.50 C ATOM 195 OG1 THR A 14 -7.026 8.639 -1.197 1.00 2.40 O ATOM 196 CG2 THR A 14 -7.932 8.401 0.938 1.00 2.79 C ATOM 0 H THR A 14 -7.993 4.601 -1.166 1.00 1.10 H new ATOM 0 HA THR A 14 -6.549 6.398 -1.359 1.00 1.15 H new ATOM 0 HB THR A 14 -8.923 7.685 -0.836 1.00 1.50 H new ATOM 0 HG1 THR A 14 -7.400 9.544 -1.229 1.00 2.40 H new ATOM 0 HG21 THR A 14 -8.435 9.368 0.903 1.00 2.79 H new ATOM 0 HG22 THR A 14 -8.470 7.737 1.615 1.00 2.79 H new ATOM 0 HG23 THR A 14 -6.912 8.536 1.297 1.00 2.79 H new ATOM 204 N GLN A 15 -6.915 5.607 1.755 1.00 0.71 N ATOM 205 CA GLN A 15 -6.184 5.310 2.975 1.00 0.61 C ATOM 206 C GLN A 15 -4.954 4.455 2.662 1.00 0.91 C ATOM 207 O GLN A 15 -4.965 3.667 1.718 1.00 2.27 O ATOM 208 CB GLN A 15 -7.086 4.618 4.000 1.00 0.58 C ATOM 209 CG GLN A 15 -6.729 3.136 4.133 1.00 0.63 C ATOM 210 CD GLN A 15 -7.879 2.350 4.765 1.00 0.67 C ATOM 211 OE1 GLN A 15 -8.958 2.866 5.008 1.00 0.78 O ATOM 212 NE2 GLN A 15 -7.590 1.076 5.016 1.00 0.72 N ATOM 0 H GLN A 15 -7.901 5.346 1.774 1.00 0.71 H new ATOM 0 HA GLN A 15 -5.847 6.250 3.412 1.00 0.61 H new ATOM 0 HB2 GLN A 15 -6.985 5.108 4.968 1.00 0.58 H new ATOM 0 HB3 GLN A 15 -8.129 4.719 3.699 1.00 0.58 H new ATOM 0 HG2 GLN A 15 -6.499 2.724 3.150 1.00 0.63 H new ATOM 0 HG3 GLN A 15 -5.832 3.028 4.742 1.00 0.63 H new ATOM 0 HE21 GLN A 15 -6.667 0.708 4.788 1.00 0.72 H new ATOM 0 HE22 GLN A 15 -8.292 0.467 5.437 1.00 0.72 H new ATOM 221 N CYS A 16 -3.923 4.640 3.473 1.00 0.68 N ATOM 222 CA CYS A 16 -2.687 3.896 3.295 1.00 0.51 C ATOM 223 C CYS A 16 -1.784 4.686 2.346 1.00 0.50 C ATOM 224 O CYS A 16 -0.580 4.793 2.575 1.00 0.75 O ATOM 225 CB CYS A 16 -2.950 2.478 2.785 1.00 0.56 C ATOM 226 SG CYS A 16 -2.691 2.248 0.988 1.00 0.59 S ATOM 0 H CYS A 16 -3.918 5.294 4.255 1.00 0.68 H new ATOM 0 HA CYS A 16 -2.187 3.779 4.257 1.00 0.51 H new ATOM 0 HB2 CYS A 16 -2.300 1.787 3.323 1.00 0.56 H new ATOM 0 HB3 CYS A 16 -3.977 2.204 3.028 1.00 0.56 H new ATOM 0 HG CYS A 16 -3.822 2.398 0.364 1.00 0.59 H new ATOM 231 N VAL A 17 -2.399 5.218 1.300 1.00 0.58 N ATOM 232 CA VAL A 17 -1.665 5.994 0.316 1.00 0.62 C ATOM 233 C VAL A 17 -1.657 7.466 0.735 1.00 0.68 C ATOM 234 O VAL A 17 -1.493 8.353 -0.101 1.00 0.95 O ATOM 235 CB VAL A 17 -2.262 5.773 -1.076 1.00 0.68 C ATOM 236 CG1 VAL A 17 -1.345 6.340 -2.162 1.00 0.83 C ATOM 237 CG2 VAL A 17 -2.549 4.290 -1.320 1.00 0.99 C ATOM 0 H VAL A 17 -3.398 5.127 1.113 1.00 0.58 H new ATOM 0 HA VAL A 17 -0.627 5.664 0.267 1.00 0.62 H new ATOM 0 HB VAL A 17 -3.209 6.310 -1.124 1.00 0.68 H new ATOM 0 HG11 VAL A 17 -1.792 6.170 -3.141 1.00 0.83 H new ATOM 0 HG12 VAL A 17 -1.213 7.410 -2.004 1.00 0.83 H new ATOM 0 HG13 VAL A 17 -0.375 5.844 -2.115 1.00 0.83 H new ATOM 0 HG21 VAL A 17 -2.973 4.160 -2.316 1.00 0.99 H new ATOM 0 HG22 VAL A 17 -1.622 3.723 -1.243 1.00 0.99 H new ATOM 0 HG23 VAL A 17 -3.258 3.929 -0.575 1.00 0.99 H new ATOM 247 N ARG A 18 -1.837 7.679 2.031 1.00 0.56 N ATOM 248 CA ARG A 18 -1.853 9.028 2.572 1.00 0.61 C ATOM 249 C ARG A 18 -0.973 9.109 3.821 1.00 0.55 C ATOM 250 O ARG A 18 -0.111 9.981 3.922 1.00 0.60 O ATOM 251 CB ARG A 18 -3.276 9.461 2.930 1.00 0.73 C ATOM 252 CG ARG A 18 -3.799 10.500 1.936 1.00 0.92 C ATOM 253 CD ARG A 18 -4.048 9.871 0.564 1.00 1.04 C ATOM 254 NE ARG A 18 -3.447 10.712 -0.495 1.00 1.18 N ATOM 255 CZ ARG A 18 -3.917 11.913 -0.857 1.00 1.56 C ATOM 256 NH1 ARG A 18 -4.996 12.422 -0.248 1.00 2.71 N ATOM 257 NH2 ARG A 18 -3.308 12.606 -1.829 1.00 1.65 N ATOM 0 H ARG A 18 -1.973 6.941 2.721 1.00 0.56 H new ATOM 0 HA ARG A 18 -1.464 9.698 1.805 1.00 0.61 H new ATOM 0 HB2 ARG A 18 -3.934 8.592 2.934 1.00 0.73 H new ATOM 0 HB3 ARG A 18 -3.291 9.877 3.938 1.00 0.73 H new ATOM 0 HG2 ARG A 18 -4.724 10.936 2.313 1.00 0.92 H new ATOM 0 HG3 ARG A 18 -3.079 11.313 1.842 1.00 0.92 H new ATOM 0 HD2 ARG A 18 -3.620 8.869 0.531 1.00 1.04 H new ATOM 0 HD3 ARG A 18 -5.119 9.766 0.392 1.00 1.04 H new ATOM 0 HE ARG A 18 -2.624 10.355 -0.979 1.00 1.18 H new ATOM 0 HH11 ARG A 18 -5.460 11.895 0.492 1.00 2.71 H new ATOM 0 HH12 ARG A 18 -5.353 13.337 -0.524 1.00 2.71 H new ATOM 0 HH21 ARG A 18 -2.486 12.219 -2.293 1.00 1.65 H new ATOM 0 HH22 ARG A 18 -3.666 13.520 -2.104 1.00 1.65 H new ATOM 271 N ALA A 19 -1.221 8.188 4.741 1.00 0.57 N ATOM 272 CA ALA A 19 -0.462 8.145 5.979 1.00 0.65 C ATOM 273 C ALA A 19 0.924 7.559 5.702 1.00 0.75 C ATOM 274 O ALA A 19 1.141 6.361 5.876 1.00 1.81 O ATOM 275 CB ALA A 19 -1.237 7.341 7.025 1.00 0.68 C ATOM 0 H ALA A 19 -1.936 7.466 4.654 1.00 0.57 H new ATOM 0 HA ALA A 19 -0.321 9.149 6.378 1.00 0.65 H new ATOM 0 HB1 ALA A 19 -0.668 7.309 7.954 1.00 0.68 H new ATOM 0 HB2 ALA A 19 -2.202 7.815 7.207 1.00 0.68 H new ATOM 0 HB3 ALA A 19 -1.394 6.326 6.660 1.00 0.68 H new ATOM 281 N CYS A 20 1.826 8.431 5.276 1.00 0.86 N ATOM 282 CA CYS A 20 3.185 8.015 4.974 1.00 0.72 C ATOM 283 C CYS A 20 3.979 9.247 4.537 1.00 0.90 C ATOM 284 O CYS A 20 3.971 9.612 3.363 1.00 1.13 O ATOM 285 CB CYS A 20 3.216 6.911 3.914 1.00 0.55 C ATOM 286 SG CYS A 20 4.832 6.074 3.726 1.00 0.61 S ATOM 0 H CYS A 20 1.642 9.424 5.133 1.00 0.86 H new ATOM 0 HA CYS A 20 3.643 7.586 5.865 1.00 0.72 H new ATOM 0 HB2 CYS A 20 2.463 6.164 4.165 1.00 0.55 H new ATOM 0 HB3 CYS A 20 2.931 7.341 2.954 1.00 0.55 H new ATOM 0 HG CYS A 20 4.811 4.942 4.365 1.00 0.61 H new ATOM 291 N PRO A 21 4.664 9.872 5.533 1.00 0.95 N ATOM 292 CA PRO A 21 5.461 11.056 5.264 1.00 1.16 C ATOM 293 C PRO A 21 6.764 10.689 4.551 1.00 1.09 C ATOM 294 O PRO A 21 7.492 11.567 4.089 1.00 1.53 O ATOM 295 CB PRO A 21 5.688 11.695 6.624 1.00 1.32 C ATOM 296 CG PRO A 21 5.410 10.607 7.648 1.00 1.22 C ATOM 297 CD PRO A 21 4.696 9.469 6.936 1.00 0.98 C ATOM 0 HA PRO A 21 4.964 11.753 4.589 1.00 1.16 H new ATOM 0 HB2 PRO A 21 6.709 12.066 6.716 1.00 1.32 H new ATOM 0 HB3 PRO A 21 5.025 12.548 6.770 1.00 1.32 H new ATOM 0 HG2 PRO A 21 6.341 10.255 8.093 1.00 1.22 H new ATOM 0 HG3 PRO A 21 4.795 10.995 8.460 1.00 1.22 H new ATOM 0 HD2 PRO A 21 5.227 8.526 7.065 1.00 0.98 H new ATOM 0 HD3 PRO A 21 3.690 9.325 7.330 1.00 0.98 H new ATOM 305 N LEU A 22 7.019 9.391 4.484 1.00 0.98 N ATOM 306 CA LEU A 22 8.222 8.897 3.835 1.00 1.06 C ATOM 307 C LEU A 22 7.905 8.551 2.379 1.00 1.25 C ATOM 308 O LEU A 22 8.804 8.494 1.541 1.00 2.06 O ATOM 309 CB LEU A 22 8.819 7.733 4.628 1.00 0.97 C ATOM 310 CG LEU A 22 9.237 8.045 6.066 1.00 0.93 C ATOM 311 CD1 LEU A 22 8.300 7.369 7.069 1.00 1.66 C ATOM 312 CD2 LEU A 22 10.700 7.669 6.306 1.00 1.28 C ATOM 0 H LEU A 22 6.413 8.666 4.868 1.00 0.98 H new ATOM 0 HA LEU A 22 8.991 9.669 3.819 1.00 1.06 H new ATOM 0 HB2 LEU A 22 8.090 6.923 4.650 1.00 0.97 H new ATOM 0 HB3 LEU A 22 9.691 7.362 4.090 1.00 0.97 H new ATOM 0 HG LEU A 22 9.152 9.121 6.220 1.00 0.93 H new ATOM 0 HD11 LEU A 22 8.620 7.607 8.083 1.00 1.66 H new ATOM 0 HD12 LEU A 22 7.282 7.728 6.916 1.00 1.66 H new ATOM 0 HD13 LEU A 22 8.329 6.289 6.924 1.00 1.66 H new ATOM 0 HD21 LEU A 22 10.971 7.901 7.336 1.00 1.28 H new ATOM 0 HD22 LEU A 22 10.836 6.602 6.127 1.00 1.28 H new ATOM 0 HD23 LEU A 22 11.337 8.235 5.627 1.00 1.28 H new ATOM 324 N ASP A 23 6.625 8.329 2.122 1.00 1.15 N ATOM 325 CA ASP A 23 6.178 7.989 0.781 1.00 1.29 C ATOM 326 C ASP A 23 6.606 6.558 0.453 1.00 1.24 C ATOM 327 O ASP A 23 7.542 6.347 -0.318 1.00 1.56 O ATOM 328 CB ASP A 23 6.803 8.921 -0.259 1.00 1.71 C ATOM 329 CG ASP A 23 6.848 10.397 0.138 1.00 2.29 C ATOM 330 OD1 ASP A 23 7.740 10.742 0.943 1.00 3.48 O ATOM 331 OD2 ASP A 23 5.989 11.149 -0.372 1.00 2.90 O ATOM 0 H ASP A 23 5.882 8.378 2.819 1.00 1.15 H new ATOM 0 HA ASP A 23 5.093 8.090 0.750 1.00 1.29 H new ATOM 0 HB2 ASP A 23 7.820 8.584 -0.462 1.00 1.71 H new ATOM 0 HB3 ASP A 23 6.244 8.828 -1.190 1.00 1.71 H new ATOM 336 N VAL A 24 5.902 5.611 1.054 1.00 1.04 N ATOM 337 CA VAL A 24 6.197 4.205 0.835 1.00 1.20 C ATOM 338 C VAL A 24 5.174 3.619 -0.140 1.00 1.18 C ATOM 339 O VAL A 24 5.529 3.204 -1.243 1.00 1.80 O ATOM 340 CB VAL A 24 6.240 3.464 2.173 1.00 1.35 C ATOM 341 CG1 VAL A 24 6.518 1.974 1.966 1.00 1.80 C ATOM 342 CG2 VAL A 24 7.272 4.089 3.113 1.00 1.78 C ATOM 0 H VAL A 24 5.127 5.789 1.693 1.00 1.04 H new ATOM 0 HA VAL A 24 7.182 4.088 0.382 1.00 1.20 H new ATOM 0 HB VAL A 24 5.260 3.560 2.640 1.00 1.35 H new ATOM 0 HG11 VAL A 24 6.543 1.471 2.933 1.00 1.80 H new ATOM 0 HG12 VAL A 24 5.730 1.539 1.351 1.00 1.80 H new ATOM 0 HG13 VAL A 24 7.479 1.849 1.467 1.00 1.80 H new ATOM 0 HG21 VAL A 24 7.282 3.543 4.057 1.00 1.78 H new ATOM 0 HG22 VAL A 24 8.259 4.039 2.654 1.00 1.78 H new ATOM 0 HG23 VAL A 24 7.011 5.131 3.299 1.00 1.78 H new ATOM 352 N LEU A 25 3.925 3.605 0.301 1.00 1.03 N ATOM 353 CA LEU A 25 2.848 3.077 -0.520 1.00 0.96 C ATOM 354 C LEU A 25 2.719 3.920 -1.789 1.00 0.87 C ATOM 355 O LEU A 25 2.010 4.925 -1.802 1.00 1.02 O ATOM 356 CB LEU A 25 1.553 2.984 0.291 1.00 1.08 C ATOM 357 CG LEU A 25 1.656 2.267 1.639 1.00 0.94 C ATOM 358 CD1 LEU A 25 1.926 3.261 2.770 1.00 0.91 C ATOM 359 CD2 LEU A 25 0.409 1.420 1.905 1.00 1.12 C ATOM 0 H LEU A 25 3.634 3.951 1.216 1.00 1.03 H new ATOM 0 HA LEU A 25 3.074 2.058 -0.836 1.00 0.96 H new ATOM 0 HB2 LEU A 25 1.184 3.995 0.467 1.00 1.08 H new ATOM 0 HB3 LEU A 25 0.805 2.472 -0.314 1.00 1.08 H new ATOM 0 HG LEU A 25 2.506 1.586 1.600 1.00 0.94 H new ATOM 0 HD11 LEU A 25 1.995 2.725 3.717 1.00 0.91 H new ATOM 0 HD12 LEU A 25 2.864 3.783 2.580 1.00 0.91 H new ATOM 0 HD13 LEU A 25 1.112 3.984 2.821 1.00 0.91 H new ATOM 0 HD21 LEU A 25 0.507 0.921 2.869 1.00 1.12 H new ATOM 0 HD22 LEU A 25 -0.471 2.062 1.917 1.00 1.12 H new ATOM 0 HD23 LEU A 25 0.302 0.673 1.119 1.00 1.12 H new ATOM 371 N GLU A 26 3.416 3.480 -2.827 1.00 0.72 N ATOM 372 CA GLU A 26 3.388 4.182 -4.099 1.00 0.71 C ATOM 373 C GLU A 26 2.553 3.403 -5.117 1.00 0.60 C ATOM 374 O GLU A 26 1.874 2.440 -4.762 1.00 0.55 O ATOM 375 CB GLU A 26 4.805 4.424 -4.622 1.00 0.91 C ATOM 376 CG GLU A 26 5.630 5.232 -3.618 1.00 0.97 C ATOM 377 CD GLU A 26 6.720 6.038 -4.326 1.00 1.75 C ATOM 378 OE1 GLU A 26 7.351 5.460 -5.238 1.00 3.31 O ATOM 379 OE2 GLU A 26 6.898 7.213 -3.940 1.00 1.84 O ATOM 0 H GLU A 26 4.003 2.646 -2.813 1.00 0.72 H new ATOM 0 HA GLU A 26 2.922 5.155 -3.945 1.00 0.71 H new ATOM 0 HB2 GLU A 26 5.294 3.469 -4.814 1.00 0.91 H new ATOM 0 HB3 GLU A 26 4.760 4.956 -5.572 1.00 0.91 H new ATOM 0 HG2 GLU A 26 4.977 5.906 -3.064 1.00 0.97 H new ATOM 0 HG3 GLU A 26 6.085 4.559 -2.891 1.00 0.97 H new ATOM 386 N MET A 27 2.631 3.848 -6.363 1.00 0.66 N ATOM 387 CA MET A 27 1.891 3.204 -7.435 1.00 0.60 C ATOM 388 C MET A 27 2.727 2.107 -8.097 1.00 0.61 C ATOM 389 O MET A 27 3.904 2.311 -8.391 1.00 0.69 O ATOM 390 CB MET A 27 1.498 4.248 -8.482 1.00 0.66 C ATOM 391 CG MET A 27 2.736 4.918 -9.081 1.00 1.34 C ATOM 392 SD MET A 27 2.764 4.681 -10.850 1.00 2.02 S ATOM 393 CE MET A 27 2.620 6.375 -11.392 1.00 2.61 C ATOM 0 H MET A 27 3.195 4.646 -6.654 1.00 0.66 H new ATOM 0 HA MET A 27 0.997 2.747 -7.011 1.00 0.60 H new ATOM 0 HB2 MET A 27 0.918 3.774 -9.274 1.00 0.66 H new ATOM 0 HB3 MET A 27 0.857 5.002 -8.026 1.00 0.66 H new ATOM 0 HG2 MET A 27 2.731 5.983 -8.849 1.00 1.34 H new ATOM 0 HG3 MET A 27 3.638 4.498 -8.635 1.00 1.34 H new ATOM 0 HE1 MET A 27 2.622 6.410 -12.481 1.00 2.61 H new ATOM 0 HE2 MET A 27 1.689 6.799 -11.017 1.00 2.61 H new ATOM 0 HE3 MET A 27 3.462 6.952 -11.009 1.00 2.61 H new ATOM 403 N VAL A 28 2.087 0.967 -8.311 1.00 0.55 N ATOM 404 CA VAL A 28 2.757 -0.162 -8.933 1.00 0.57 C ATOM 405 C VAL A 28 1.920 -0.659 -10.113 1.00 0.54 C ATOM 406 O VAL A 28 0.797 -0.203 -10.318 1.00 0.47 O ATOM 407 CB VAL A 28 3.025 -1.250 -7.890 1.00 0.59 C ATOM 408 CG1 VAL A 28 3.296 -0.636 -6.515 1.00 0.64 C ATOM 409 CG2 VAL A 28 1.866 -2.246 -7.827 1.00 0.61 C ATOM 0 H VAL A 28 1.111 0.801 -8.065 1.00 0.55 H new ATOM 0 HA VAL A 28 3.728 0.139 -9.327 1.00 0.57 H new ATOM 0 HB VAL A 28 3.918 -1.795 -8.196 1.00 0.59 H new ATOM 0 HG11 VAL A 28 3.483 -1.430 -5.792 1.00 0.64 H new ATOM 0 HG12 VAL A 28 4.168 0.015 -6.573 1.00 0.64 H new ATOM 0 HG13 VAL A 28 2.430 -0.055 -6.199 1.00 0.64 H new ATOM 0 HG21 VAL A 28 2.082 -3.008 -7.078 1.00 0.61 H new ATOM 0 HG22 VAL A 28 0.950 -1.721 -7.557 1.00 0.61 H new ATOM 0 HG23 VAL A 28 1.740 -2.719 -8.801 1.00 0.61 H new ATOM 419 N PRO A 29 2.516 -1.612 -10.879 1.00 0.62 N ATOM 420 CA PRO A 29 1.839 -2.176 -12.034 1.00 0.61 C ATOM 421 C PRO A 29 0.746 -3.156 -11.604 1.00 0.54 C ATOM 422 O PRO A 29 1.033 -4.181 -10.986 1.00 0.58 O ATOM 423 CB PRO A 29 2.938 -2.834 -12.853 1.00 0.75 C ATOM 424 CG PRO A 29 4.111 -3.018 -11.904 1.00 0.82 C ATOM 425 CD PRO A 29 3.846 -2.176 -10.667 1.00 0.74 C ATOM 0 HA PRO A 29 1.318 -1.423 -12.625 1.00 0.61 H new ATOM 0 HB2 PRO A 29 2.606 -3.792 -13.254 1.00 0.75 H new ATOM 0 HB3 PRO A 29 3.217 -2.212 -13.703 1.00 0.75 H new ATOM 0 HG2 PRO A 29 4.223 -4.068 -11.634 1.00 0.82 H new ATOM 0 HG3 PRO A 29 5.041 -2.711 -12.383 1.00 0.82 H new ATOM 0 HD2 PRO A 29 3.879 -2.782 -9.761 1.00 0.74 H new ATOM 0 HD3 PRO A 29 4.595 -1.392 -10.554 1.00 0.74 H new ATOM 433 N TRP A 30 -0.486 -2.808 -11.947 1.00 0.50 N ATOM 434 CA TRP A 30 -1.623 -3.644 -11.604 1.00 0.49 C ATOM 435 C TRP A 30 -2.570 -3.671 -12.806 1.00 0.56 C ATOM 436 O TRP A 30 -2.351 -2.964 -13.788 1.00 1.08 O ATOM 437 CB TRP A 30 -2.298 -3.153 -10.322 1.00 0.39 C ATOM 438 CG TRP A 30 -3.509 -3.987 -9.897 1.00 0.41 C ATOM 439 CD1 TRP A 30 -4.777 -3.582 -9.745 1.00 0.43 C ATOM 440 CD2 TRP A 30 -3.513 -5.393 -9.572 1.00 0.50 C ATOM 441 NE1 TRP A 30 -5.595 -4.621 -9.349 1.00 0.51 N ATOM 442 CE2 TRP A 30 -4.802 -5.757 -9.240 1.00 0.54 C ATOM 443 CE3 TRP A 30 -2.462 -6.327 -9.560 1.00 0.57 C ATOM 444 CZ2 TRP A 30 -5.160 -7.059 -8.872 1.00 0.65 C ATOM 445 CZ3 TRP A 30 -2.836 -7.624 -9.189 1.00 0.68 C ATOM 446 CH2 TRP A 30 -4.129 -8.006 -8.852 1.00 0.72 C ATOM 0 H TRP A 30 -0.721 -1.958 -12.459 1.00 0.50 H new ATOM 0 HA TRP A 30 -1.302 -4.664 -11.391 1.00 0.49 H new ATOM 0 HB2 TRP A 30 -1.566 -3.156 -9.514 1.00 0.39 H new ATOM 0 HB3 TRP A 30 -2.613 -2.119 -10.463 1.00 0.39 H new ATOM 0 HD1 TRP A 30 -5.116 -2.570 -9.911 1.00 0.43 H new ATOM 0 HE1 TRP A 30 -6.598 -4.565 -9.169 1.00 0.51 H new ATOM 0 HE3 TRP A 30 -1.446 -6.064 -9.817 1.00 0.57 H new ATOM 0 HZ2 TRP A 30 -6.177 -7.319 -8.617 1.00 0.65 H new ATOM 0 HZ3 TRP A 30 -2.066 -8.381 -9.163 1.00 0.68 H new ATOM 0 HH2 TRP A 30 -4.338 -9.029 -8.576 1.00 0.72 H new ATOM 457 N ASP A 31 -3.602 -4.494 -12.687 1.00 0.68 N ATOM 458 CA ASP A 31 -4.582 -4.622 -13.752 1.00 0.68 C ATOM 459 C ASP A 31 -5.978 -4.759 -13.140 1.00 0.80 C ATOM 460 O ASP A 31 -6.652 -5.768 -13.342 1.00 1.66 O ATOM 461 CB ASP A 31 -4.314 -5.866 -14.601 1.00 0.71 C ATOM 462 CG ASP A 31 -4.768 -5.764 -16.059 1.00 0.84 C ATOM 463 OD1 ASP A 31 -3.972 -5.235 -16.865 1.00 1.68 O ATOM 464 OD2 ASP A 31 -5.899 -6.217 -16.334 1.00 2.00 O ATOM 0 H ASP A 31 -3.780 -5.078 -11.870 1.00 0.68 H new ATOM 0 HA ASP A 31 -4.514 -3.735 -14.381 1.00 0.68 H new ATOM 0 HB2 ASP A 31 -3.245 -6.076 -14.583 1.00 0.71 H new ATOM 0 HB3 ASP A 31 -4.814 -6.717 -14.139 1.00 0.71 H new ATOM 469 N GLY A 32 -6.370 -3.730 -12.403 1.00 0.68 N ATOM 470 CA GLY A 32 -7.673 -3.723 -11.760 1.00 0.67 C ATOM 471 C GLY A 32 -8.144 -2.292 -11.492 1.00 0.68 C ATOM 472 O GLY A 32 -9.342 -2.013 -11.520 1.00 0.76 O ATOM 0 H GLY A 32 -5.808 -2.895 -12.237 1.00 0.68 H new ATOM 0 HA2 GLY A 32 -8.398 -4.236 -12.393 1.00 0.67 H new ATOM 0 HA3 GLY A 32 -7.622 -4.275 -10.821 1.00 0.67 H new ATOM 476 N CYS A 33 -7.177 -1.422 -11.237 1.00 0.64 N ATOM 477 CA CYS A 33 -7.478 -0.027 -10.964 1.00 0.67 C ATOM 478 C CYS A 33 -7.858 0.649 -12.282 1.00 0.70 C ATOM 479 O CYS A 33 -7.673 0.076 -13.355 1.00 0.71 O ATOM 480 CB CYS A 33 -6.308 0.679 -10.276 1.00 0.67 C ATOM 481 SG CYS A 33 -6.863 1.409 -8.692 1.00 0.93 S ATOM 0 H CYS A 33 -6.185 -1.657 -11.214 1.00 0.64 H new ATOM 0 HA CYS A 33 -8.315 0.038 -10.269 1.00 0.67 H new ATOM 0 HB2 CYS A 33 -5.500 -0.030 -10.096 1.00 0.67 H new ATOM 0 HB3 CYS A 33 -5.910 1.458 -10.926 1.00 0.67 H new ATOM 0 HG CYS A 33 -5.862 2.004 -8.114 1.00 0.93 H new ATOM 487 N LYS A 34 -8.382 1.860 -12.160 1.00 0.76 N ATOM 488 CA LYS A 34 -8.789 2.621 -13.328 1.00 0.83 C ATOM 489 C LYS A 34 -7.559 2.937 -14.181 1.00 0.78 C ATOM 490 O LYS A 34 -7.676 3.178 -15.381 1.00 0.85 O ATOM 491 CB LYS A 34 -9.582 3.861 -12.911 1.00 0.92 C ATOM 492 CG LYS A 34 -10.888 3.969 -13.701 1.00 1.17 C ATOM 493 CD LYS A 34 -12.044 3.313 -12.942 1.00 2.15 C ATOM 494 CE LYS A 34 -12.115 1.814 -13.240 1.00 3.49 C ATOM 495 NZ LYS A 34 -13.404 1.254 -12.775 1.00 5.04 N ATOM 0 H LYS A 34 -8.534 2.333 -11.269 1.00 0.76 H new ATOM 0 HA LYS A 34 -9.465 2.032 -13.948 1.00 0.83 H new ATOM 0 HB2 LYS A 34 -9.801 3.815 -11.844 1.00 0.92 H new ATOM 0 HB3 LYS A 34 -8.979 4.754 -13.074 1.00 0.92 H new ATOM 0 HG2 LYS A 34 -11.119 5.018 -13.887 1.00 1.17 H new ATOM 0 HG3 LYS A 34 -10.769 3.491 -14.674 1.00 1.17 H new ATOM 0 HD2 LYS A 34 -11.915 3.469 -11.871 1.00 2.15 H new ATOM 0 HD3 LYS A 34 -12.984 3.788 -13.223 1.00 2.15 H new ATOM 0 HE2 LYS A 34 -12.003 1.644 -14.311 1.00 3.49 H new ATOM 0 HE3 LYS A 34 -11.290 1.300 -12.748 1.00 3.49 H new ATOM 0 HZ1 LYS A 34 -13.436 0.236 -12.985 1.00 5.04 H new ATOM 0 HZ2 LYS A 34 -13.496 1.399 -11.749 1.00 5.04 H new ATOM 0 HZ3 LYS A 34 -14.187 1.733 -13.264 1.00 5.04 H new ATOM 509 N ALA A 35 -6.407 2.925 -13.527 1.00 0.67 N ATOM 510 CA ALA A 35 -5.155 3.207 -14.209 1.00 0.65 C ATOM 511 C ALA A 35 -4.258 1.969 -14.153 1.00 0.58 C ATOM 512 O ALA A 35 -3.037 2.077 -14.256 1.00 0.61 O ATOM 513 CB ALA A 35 -4.495 4.434 -13.579 1.00 0.66 C ATOM 0 H ALA A 35 -6.314 2.724 -12.531 1.00 0.67 H new ATOM 0 HA ALA A 35 -5.334 3.437 -15.259 1.00 0.65 H new ATOM 0 HB1 ALA A 35 -3.556 4.645 -14.091 1.00 0.66 H new ATOM 0 HB2 ALA A 35 -5.160 5.293 -13.672 1.00 0.66 H new ATOM 0 HB3 ALA A 35 -4.298 4.240 -12.525 1.00 0.66 H new ATOM 519 N GLY A 36 -4.898 0.820 -13.989 1.00 0.55 N ATOM 520 CA GLY A 36 -4.174 -0.437 -13.917 1.00 0.53 C ATOM 521 C GLY A 36 -2.914 -0.296 -13.059 1.00 0.46 C ATOM 522 O GLY A 36 -1.821 -0.660 -13.490 1.00 0.49 O ATOM 0 H GLY A 36 -5.911 0.734 -13.904 1.00 0.55 H new ATOM 0 HA2 GLY A 36 -4.819 -1.209 -13.498 1.00 0.53 H new ATOM 0 HA3 GLY A 36 -3.900 -0.761 -14.921 1.00 0.53 H new ATOM 526 N GLN A 37 -3.110 0.233 -11.860 1.00 0.43 N ATOM 527 CA GLN A 37 -2.004 0.427 -10.938 1.00 0.42 C ATOM 528 C GLN A 37 -2.499 0.356 -9.493 1.00 0.40 C ATOM 529 O GLN A 37 -3.371 1.125 -9.093 1.00 0.42 O ATOM 530 CB GLN A 37 -1.290 1.753 -11.209 1.00 0.48 C ATOM 531 CG GLN A 37 -2.272 2.925 -11.152 1.00 0.50 C ATOM 532 CD GLN A 37 -2.016 3.797 -9.921 1.00 0.58 C ATOM 533 OE1 GLN A 37 -1.046 4.533 -9.841 1.00 0.70 O ATOM 534 NE2 GLN A 37 -2.936 3.673 -8.969 1.00 0.54 N ATOM 0 H GLN A 37 -4.018 0.533 -11.506 1.00 0.43 H new ATOM 0 HA GLN A 37 -1.282 -0.375 -11.094 1.00 0.42 H new ATOM 0 HB2 GLN A 37 -0.498 1.901 -10.474 1.00 0.48 H new ATOM 0 HB3 GLN A 37 -0.814 1.720 -12.189 1.00 0.48 H new ATOM 0 HG2 GLN A 37 -2.177 3.528 -12.055 1.00 0.50 H new ATOM 0 HG3 GLN A 37 -3.294 2.547 -11.128 1.00 0.50 H new ATOM 0 HE21 GLN A 37 -3.724 3.038 -9.100 1.00 0.54 H new ATOM 0 HE22 GLN A 37 -2.854 4.213 -8.107 1.00 0.54 H new ATOM 543 N ILE A 38 -1.921 -0.575 -8.748 1.00 0.39 N ATOM 544 CA ILE A 38 -2.292 -0.757 -7.355 1.00 0.40 C ATOM 545 C ILE A 38 -1.285 -0.028 -6.464 1.00 0.42 C ATOM 546 O ILE A 38 -0.098 0.030 -6.781 1.00 0.42 O ATOM 547 CB ILE A 38 -2.438 -2.245 -7.029 1.00 0.43 C ATOM 548 CG1 ILE A 38 -3.539 -2.474 -5.992 1.00 0.55 C ATOM 549 CG2 ILE A 38 -1.101 -2.843 -6.587 1.00 0.48 C ATOM 550 CD1 ILE A 38 -4.701 -3.268 -6.593 1.00 0.58 C ATOM 0 H ILE A 38 -1.198 -1.212 -9.083 1.00 0.39 H new ATOM 0 HA ILE A 38 -3.269 -0.315 -7.160 1.00 0.40 H new ATOM 0 HB ILE A 38 -2.739 -2.766 -7.938 1.00 0.43 H new ATOM 0 HG12 ILE A 38 -3.131 -3.011 -5.136 1.00 0.55 H new ATOM 0 HG13 ILE A 38 -3.902 -1.515 -5.623 1.00 0.55 H new ATOM 0 HG21 ILE A 38 -1.233 -3.901 -6.361 1.00 0.48 H new ATOM 0 HG22 ILE A 38 -0.370 -2.731 -7.388 1.00 0.48 H new ATOM 0 HG23 ILE A 38 -0.747 -2.324 -5.697 1.00 0.48 H new ATOM 0 HD11 ILE A 38 -5.470 -3.417 -5.835 1.00 0.58 H new ATOM 0 HD12 ILE A 38 -5.122 -2.717 -7.434 1.00 0.58 H new ATOM 0 HD13 ILE A 38 -4.340 -4.237 -6.939 1.00 0.58 H new ATOM 562 N ALA A 39 -1.796 0.510 -5.366 1.00 0.51 N ATOM 563 CA ALA A 39 -0.956 1.233 -4.426 1.00 0.57 C ATOM 564 C ALA A 39 -0.258 0.235 -3.501 1.00 0.61 C ATOM 565 O ALA A 39 -0.888 -0.344 -2.618 1.00 0.64 O ATOM 566 CB ALA A 39 -1.806 2.246 -3.657 1.00 0.61 C ATOM 0 H ALA A 39 -2.781 0.460 -5.106 1.00 0.51 H new ATOM 0 HA ALA A 39 -0.182 1.791 -4.953 1.00 0.57 H new ATOM 0 HB1 ALA A 39 -1.176 2.788 -2.952 1.00 0.61 H new ATOM 0 HB2 ALA A 39 -2.256 2.950 -4.357 1.00 0.61 H new ATOM 0 HB3 ALA A 39 -2.592 1.723 -3.113 1.00 0.61 H new ATOM 572 N SER A 40 1.035 0.065 -3.734 1.00 0.63 N ATOM 573 CA SER A 40 1.826 -0.853 -2.933 1.00 0.70 C ATOM 574 C SER A 40 3.144 -0.190 -2.525 1.00 0.67 C ATOM 575 O SER A 40 3.397 0.962 -2.873 1.00 0.75 O ATOM 576 CB SER A 40 2.099 -2.152 -3.692 1.00 0.72 C ATOM 577 OG SER A 40 0.998 -3.054 -3.620 1.00 1.16 O ATOM 0 H SER A 40 1.555 0.548 -4.467 1.00 0.63 H new ATOM 0 HA SER A 40 1.258 -1.100 -2.036 1.00 0.70 H new ATOM 0 HB2 SER A 40 2.313 -1.924 -4.736 1.00 0.72 H new ATOM 0 HB3 SER A 40 2.988 -2.631 -3.282 1.00 0.72 H new ATOM 0 HG SER A 40 1.211 -3.871 -4.118 1.00 1.16 H new ATOM 583 N SER A 41 3.947 -0.946 -1.791 1.00 0.73 N ATOM 584 CA SER A 41 5.232 -0.446 -1.332 1.00 0.87 C ATOM 585 C SER A 41 6.364 -1.284 -1.930 1.00 1.23 C ATOM 586 O SER A 41 6.894 -2.177 -1.271 1.00 1.82 O ATOM 587 CB SER A 41 5.313 -0.457 0.196 1.00 1.21 C ATOM 588 OG SER A 41 4.168 0.142 0.796 1.00 2.28 O ATOM 0 H SER A 41 3.733 -1.901 -1.503 1.00 0.73 H new ATOM 0 HA SER A 41 5.337 0.586 -1.667 1.00 0.87 H new ATOM 0 HB2 SER A 41 5.410 -1.485 0.546 1.00 1.21 H new ATOM 0 HB3 SER A 41 6.209 0.075 0.515 1.00 1.21 H new ATOM 0 HG SER A 41 4.179 -0.026 1.761 1.00 2.28 H new ATOM 594 N PRO A 42 6.709 -0.958 -3.204 1.00 1.25 N ATOM 595 CA PRO A 42 7.768 -1.671 -3.898 1.00 1.63 C ATOM 596 C PRO A 42 9.145 -1.248 -3.380 1.00 1.31 C ATOM 597 O PRO A 42 9.895 -2.071 -2.857 1.00 1.96 O ATOM 598 CB PRO A 42 7.562 -1.347 -5.369 1.00 2.06 C ATOM 599 CG PRO A 42 6.689 -0.103 -5.404 1.00 2.05 C ATOM 600 CD PRO A 42 6.103 0.094 -4.015 1.00 1.50 C ATOM 0 HA PRO A 42 7.729 -2.748 -3.731 1.00 1.63 H new ATOM 0 HB2 PRO A 42 8.515 -1.169 -5.867 1.00 2.06 H new ATOM 0 HB3 PRO A 42 7.081 -2.176 -5.888 1.00 2.06 H new ATOM 0 HG2 PRO A 42 7.276 0.767 -5.698 1.00 2.05 H new ATOM 0 HG3 PRO A 42 5.894 -0.215 -6.141 1.00 2.05 H new ATOM 0 HD2 PRO A 42 6.340 1.083 -3.622 1.00 1.50 H new ATOM 0 HD3 PRO A 42 5.016 0.008 -4.028 1.00 1.50 H new ATOM 608 N ARG A 43 9.435 0.034 -3.544 1.00 0.81 N ATOM 609 CA ARG A 43 10.707 0.576 -3.099 1.00 1.19 C ATOM 610 C ARG A 43 10.593 1.088 -1.662 1.00 1.36 C ATOM 611 O ARG A 43 10.419 2.285 -1.437 1.00 2.50 O ATOM 612 CB ARG A 43 11.166 1.720 -4.006 1.00 1.63 C ATOM 613 CG ARG A 43 11.022 1.342 -5.481 1.00 1.58 C ATOM 614 CD ARG A 43 12.167 0.432 -5.928 1.00 1.57 C ATOM 615 NE ARG A 43 11.684 -0.961 -6.062 1.00 2.06 N ATOM 616 CZ ARG A 43 12.388 -1.949 -6.632 1.00 2.67 C ATOM 617 NH1 ARG A 43 13.611 -1.703 -7.123 1.00 3.13 N ATOM 618 NH2 ARG A 43 11.870 -3.182 -6.710 1.00 3.38 N ATOM 0 H ARG A 43 8.811 0.713 -3.979 1.00 0.81 H new ATOM 0 HA ARG A 43 11.443 -0.227 -3.145 1.00 1.19 H new ATOM 0 HB2 ARG A 43 10.577 2.613 -3.797 1.00 1.63 H new ATOM 0 HB3 ARG A 43 12.206 1.966 -3.790 1.00 1.63 H new ATOM 0 HG2 ARG A 43 10.069 0.838 -5.639 1.00 1.58 H new ATOM 0 HG3 ARG A 43 11.010 2.245 -6.092 1.00 1.58 H new ATOM 0 HD2 ARG A 43 12.568 0.780 -6.880 1.00 1.57 H new ATOM 0 HD3 ARG A 43 12.981 0.475 -5.204 1.00 1.57 H new ATOM 0 HE ARG A 43 10.757 -1.183 -5.698 1.00 2.06 H new ATOM 0 HH11 ARG A 43 14.005 -0.764 -7.063 1.00 3.13 H new ATOM 0 HH12 ARG A 43 14.147 -2.455 -7.557 1.00 3.13 H new ATOM 0 HH21 ARG A 43 10.940 -3.369 -6.336 1.00 3.38 H new ATOM 0 HH22 ARG A 43 12.406 -3.934 -7.144 1.00 3.38 H new ATOM 632 N THR A 44 10.696 0.156 -0.726 1.00 0.85 N ATOM 633 CA THR A 44 10.607 0.498 0.684 1.00 0.84 C ATOM 634 C THR A 44 11.980 0.906 1.222 1.00 0.97 C ATOM 635 O THR A 44 12.217 0.860 2.428 1.00 1.09 O ATOM 636 CB THR A 44 9.995 -0.695 1.422 1.00 0.98 C ATOM 637 OG1 THR A 44 8.739 -0.893 0.779 1.00 0.95 O ATOM 638 CG2 THR A 44 9.625 -0.361 2.868 1.00 1.12 C ATOM 0 H THR A 44 10.840 -0.836 -0.916 1.00 0.85 H new ATOM 0 HA THR A 44 9.962 1.362 0.841 1.00 0.84 H new ATOM 0 HB THR A 44 10.697 -1.529 1.410 1.00 0.98 H new ATOM 0 HG1 THR A 44 8.275 -1.650 1.194 1.00 0.95 H new ATOM 0 HG21 THR A 44 9.195 -1.241 3.346 1.00 1.12 H new ATOM 0 HG22 THR A 44 10.519 -0.053 3.411 1.00 1.12 H new ATOM 0 HG23 THR A 44 8.897 0.450 2.879 1.00 1.12 H new ATOM 646 N GLU A 45 12.848 1.297 0.301 1.00 1.05 N ATOM 647 CA GLU A 45 14.191 1.713 0.667 1.00 1.26 C ATOM 648 C GLU A 45 14.137 2.764 1.778 1.00 1.24 C ATOM 649 O GLU A 45 15.047 2.850 2.601 1.00 1.40 O ATOM 650 CB GLU A 45 14.953 2.241 -0.550 1.00 1.44 C ATOM 651 CG GLU A 45 14.436 3.620 -0.965 1.00 1.53 C ATOM 652 CD GLU A 45 15.375 4.276 -1.979 1.00 1.81 C ATOM 653 OE1 GLU A 45 16.436 4.765 -1.536 1.00 2.74 O ATOM 654 OE2 GLU A 45 15.010 4.273 -3.175 1.00 2.23 O ATOM 0 H GLU A 45 12.647 1.335 -0.698 1.00 1.05 H new ATOM 0 HA GLU A 45 14.730 0.843 1.042 1.00 1.26 H new ATOM 0 HB2 GLU A 45 16.017 2.302 -0.319 1.00 1.44 H new ATOM 0 HB3 GLU A 45 14.846 1.544 -1.381 1.00 1.44 H new ATOM 0 HG2 GLU A 45 13.440 3.524 -1.396 1.00 1.53 H new ATOM 0 HG3 GLU A 45 14.343 4.257 -0.085 1.00 1.53 H new ATOM 661 N ASP A 46 13.060 3.537 1.766 1.00 1.10 N ATOM 662 CA ASP A 46 12.875 4.578 2.762 1.00 1.16 C ATOM 663 C ASP A 46 11.655 4.244 3.622 1.00 1.05 C ATOM 664 O ASP A 46 10.520 4.325 3.154 1.00 1.88 O ATOM 665 CB ASP A 46 12.630 5.936 2.100 1.00 1.43 C ATOM 666 CG ASP A 46 13.892 6.665 1.634 1.00 1.86 C ATOM 667 OD1 ASP A 46 14.745 6.937 2.506 1.00 2.56 O ATOM 668 OD2 ASP A 46 13.974 6.933 0.416 1.00 2.80 O ATOM 0 H ASP A 46 12.307 3.463 1.082 1.00 1.10 H new ATOM 0 HA ASP A 46 13.780 4.630 3.368 1.00 1.16 H new ATOM 0 HB2 ASP A 46 11.974 5.792 1.242 1.00 1.43 H new ATOM 0 HB3 ASP A 46 12.098 6.576 2.804 1.00 1.43 H new ATOM 673 N CYS A 47 11.930 3.875 4.865 1.00 1.05 N ATOM 674 CA CYS A 47 10.868 3.528 5.794 1.00 0.86 C ATOM 675 C CYS A 47 11.496 2.823 6.998 1.00 1.19 C ATOM 676 O CYS A 47 12.000 1.708 6.875 1.00 1.50 O ATOM 677 CB CYS A 47 9.790 2.671 5.128 1.00 0.76 C ATOM 678 SG CYS A 47 8.731 1.732 6.288 1.00 0.95 S ATOM 0 H CYS A 47 12.872 3.809 5.250 1.00 1.05 H new ATOM 0 HA CYS A 47 10.362 4.434 6.127 1.00 0.86 H new ATOM 0 HB2 CYS A 47 9.156 3.317 4.521 1.00 0.76 H new ATOM 0 HB3 CYS A 47 10.273 1.968 4.449 1.00 0.76 H new ATOM 0 HG CYS A 47 7.855 1.045 5.617 1.00 0.95 H new ATOM 683 N VAL A 48 11.444 3.502 8.135 1.00 1.38 N ATOM 684 CA VAL A 48 12.001 2.955 9.360 1.00 1.80 C ATOM 685 C VAL A 48 10.862 2.472 10.261 1.00 1.52 C ATOM 686 O VAL A 48 10.869 2.726 11.465 1.00 1.96 O ATOM 687 CB VAL A 48 12.900 3.992 10.035 1.00 2.39 C ATOM 688 CG1 VAL A 48 12.085 5.194 10.516 1.00 3.17 C ATOM 689 CG2 VAL A 48 13.687 3.367 11.189 1.00 3.09 C ATOM 0 H VAL A 48 11.024 4.426 8.233 1.00 1.38 H new ATOM 0 HA VAL A 48 12.631 2.093 9.142 1.00 1.80 H new ATOM 0 HB VAL A 48 13.616 4.347 9.294 1.00 2.39 H new ATOM 0 HG11 VAL A 48 12.748 5.916 10.992 1.00 3.17 H new ATOM 0 HG12 VAL A 48 11.590 5.662 9.665 1.00 3.17 H new ATOM 0 HG13 VAL A 48 11.335 4.861 11.234 1.00 3.17 H new ATOM 0 HG21 VAL A 48 14.318 4.126 11.652 1.00 3.09 H new ATOM 0 HG22 VAL A 48 12.993 2.971 11.930 1.00 3.09 H new ATOM 0 HG23 VAL A 48 14.311 2.559 10.808 1.00 3.09 H new ATOM 699 N GLY A 49 9.912 1.786 9.645 1.00 1.22 N ATOM 700 CA GLY A 49 8.769 1.266 10.376 1.00 1.43 C ATOM 701 C GLY A 49 8.159 2.342 11.276 1.00 1.30 C ATOM 702 O GLY A 49 8.117 2.186 12.496 1.00 1.75 O ATOM 0 H GLY A 49 9.910 1.578 8.647 1.00 1.22 H new ATOM 0 HA2 GLY A 49 8.017 0.905 9.674 1.00 1.43 H new ATOM 0 HA3 GLY A 49 9.077 0.413 10.980 1.00 1.43 H new ATOM 706 N CYS A 50 7.700 3.410 10.640 1.00 0.98 N ATOM 707 CA CYS A 50 7.094 4.512 11.368 1.00 0.99 C ATOM 708 C CYS A 50 5.635 4.152 11.655 1.00 1.28 C ATOM 709 O CYS A 50 5.116 3.174 11.120 1.00 2.24 O ATOM 710 CB CYS A 50 7.216 5.831 10.603 1.00 0.96 C ATOM 711 SG CYS A 50 5.776 6.246 9.552 1.00 0.98 S ATOM 0 H CYS A 50 7.736 3.536 9.628 1.00 0.98 H new ATOM 0 HA CYS A 50 7.623 4.664 12.309 1.00 0.99 H new ATOM 0 HB2 CYS A 50 7.369 6.638 11.320 1.00 0.96 H new ATOM 0 HB3 CYS A 50 8.106 5.790 9.975 1.00 0.96 H new ATOM 0 HG CYS A 50 5.987 7.381 8.955 1.00 0.98 H new ATOM 716 N LYS A 51 5.014 4.963 12.500 1.00 1.73 N ATOM 717 CA LYS A 51 3.625 4.743 12.865 1.00 2.00 C ATOM 718 C LYS A 51 2.740 5.738 12.111 1.00 1.70 C ATOM 719 O LYS A 51 2.414 6.803 12.633 1.00 2.42 O ATOM 720 CB LYS A 51 3.455 4.797 14.385 1.00 2.76 C ATOM 721 CG LYS A 51 2.815 3.511 14.911 1.00 3.44 C ATOM 722 CD LYS A 51 1.831 3.812 16.043 1.00 4.39 C ATOM 723 CE LYS A 51 2.316 3.215 17.365 1.00 5.10 C ATOM 724 NZ LYS A 51 1.186 2.616 18.109 1.00 6.24 N ATOM 0 H LYS A 51 5.448 5.773 12.942 1.00 1.73 H new ATOM 0 HA LYS A 51 3.307 3.744 12.567 1.00 2.00 H new ATOM 0 HB2 LYS A 51 4.426 4.944 14.858 1.00 2.76 H new ATOM 0 HB3 LYS A 51 2.836 5.652 14.655 1.00 2.76 H new ATOM 0 HG2 LYS A 51 2.296 3.000 14.100 1.00 3.44 H new ATOM 0 HG3 LYS A 51 3.591 2.834 15.269 1.00 3.44 H new ATOM 0 HD2 LYS A 51 1.712 4.890 16.149 1.00 4.39 H new ATOM 0 HD3 LYS A 51 0.850 3.406 15.795 1.00 4.39 H new ATOM 0 HE2 LYS A 51 3.075 2.456 17.172 1.00 5.10 H new ATOM 0 HE3 LYS A 51 2.787 3.990 17.970 1.00 5.10 H new ATOM 0 HZ1 LYS A 51 1.533 2.215 19.004 1.00 6.24 H new ATOM 0 HZ2 LYS A 51 0.476 3.348 18.310 1.00 6.24 H new ATOM 0 HZ3 LYS A 51 0.754 1.863 17.537 1.00 6.24 H new ATOM 738 N ARG A 52 2.377 5.355 10.896 1.00 1.26 N ATOM 739 CA ARG A 52 1.536 6.201 10.066 1.00 1.62 C ATOM 740 C ARG A 52 0.524 5.350 9.296 1.00 1.48 C ATOM 741 O ARG A 52 -0.682 5.477 9.500 1.00 2.41 O ATOM 742 CB ARG A 52 2.376 7.006 9.072 1.00 2.26 C ATOM 743 CG ARG A 52 1.669 8.306 8.684 1.00 3.44 C ATOM 744 CD ARG A 52 2.108 9.460 9.589 1.00 3.73 C ATOM 745 NE ARG A 52 0.932 10.048 10.267 1.00 4.38 N ATOM 746 CZ ARG A 52 0.998 10.775 11.390 1.00 4.66 C ATOM 747 NH1 ARG A 52 2.184 11.008 11.969 1.00 4.81 N ATOM 748 NH2 ARG A 52 -0.122 11.269 11.936 1.00 5.45 N ATOM 0 H ARG A 52 2.649 4.471 10.466 1.00 1.26 H new ATOM 0 HA ARG A 52 1.009 6.893 10.723 1.00 1.62 H new ATOM 0 HB2 ARG A 52 3.347 7.233 9.511 1.00 2.26 H new ATOM 0 HB3 ARG A 52 2.562 6.408 8.180 1.00 2.26 H new ATOM 0 HG2 ARG A 52 1.891 8.549 7.645 1.00 3.44 H new ATOM 0 HG3 ARG A 52 0.590 8.173 8.756 1.00 3.44 H new ATOM 0 HD2 ARG A 52 2.823 9.101 10.329 1.00 3.73 H new ATOM 0 HD3 ARG A 52 2.617 10.222 8.999 1.00 3.73 H new ATOM 0 HE ARG A 52 0.013 9.890 9.853 1.00 4.38 H new ATOM 0 HH11 ARG A 52 3.037 10.632 11.554 1.00 4.81 H new ATOM 0 HH12 ARG A 52 2.234 11.562 12.824 1.00 4.81 H new ATOM 0 HH21 ARG A 52 -1.025 11.091 11.496 1.00 5.45 H new ATOM 0 HH22 ARG A 52 -0.071 11.823 12.791 1.00 5.45 H new ATOM 762 N CYS A 53 1.052 4.501 8.426 1.00 1.11 N ATOM 763 CA CYS A 53 0.210 3.629 7.625 1.00 0.80 C ATOM 764 C CYS A 53 -0.894 3.069 8.524 1.00 1.29 C ATOM 765 O CYS A 53 -1.981 3.639 8.609 1.00 2.85 O ATOM 766 CB CYS A 53 1.020 2.518 6.956 1.00 0.63 C ATOM 767 SG CYS A 53 2.332 1.788 8.002 1.00 0.96 S ATOM 0 H CYS A 53 2.053 4.399 8.258 1.00 1.11 H new ATOM 0 HA CYS A 53 -0.239 4.200 6.812 1.00 0.80 H new ATOM 0 HB2 CYS A 53 0.338 1.726 6.648 1.00 0.63 H new ATOM 0 HB3 CYS A 53 1.477 2.916 6.050 1.00 0.63 H new ATOM 0 HG CYS A 53 1.928 0.645 8.471 1.00 0.96 H new ATOM 772 N GLU A 54 -0.577 1.958 9.173 1.00 0.93 N ATOM 773 CA GLU A 54 -1.528 1.313 10.063 1.00 1.09 C ATOM 774 C GLU A 54 -2.948 1.445 9.507 1.00 1.18 C ATOM 775 O GLU A 54 -3.889 1.706 10.255 1.00 1.73 O ATOM 776 CB GLU A 54 -1.436 1.892 11.476 1.00 1.45 C ATOM 777 CG GLU A 54 -2.114 0.970 12.491 1.00 1.96 C ATOM 778 CD GLU A 54 -2.023 1.550 13.905 1.00 2.41 C ATOM 779 OE1 GLU A 54 -2.088 2.793 14.013 1.00 3.16 O ATOM 780 OE2 GLU A 54 -1.891 0.736 14.844 1.00 3.02 O ATOM 0 H GLU A 54 0.325 1.488 9.100 1.00 0.93 H new ATOM 0 HA GLU A 54 -1.279 0.253 10.124 1.00 1.09 H new ATOM 0 HB2 GLU A 54 -0.390 2.032 11.748 1.00 1.45 H new ATOM 0 HB3 GLU A 54 -1.906 2.875 11.501 1.00 1.45 H new ATOM 0 HG2 GLU A 54 -3.160 0.830 12.218 1.00 1.96 H new ATOM 0 HG3 GLU A 54 -1.643 -0.013 12.466 1.00 1.96 H new ATOM 787 N THR A 55 -3.057 1.259 8.200 1.00 0.79 N ATOM 788 CA THR A 55 -4.346 1.354 7.536 1.00 0.88 C ATOM 789 C THR A 55 -4.291 0.675 6.166 1.00 1.05 C ATOM 790 O THR A 55 -5.040 1.037 5.260 1.00 2.00 O ATOM 791 CB THR A 55 -4.734 2.833 7.466 1.00 1.04 C ATOM 792 OG1 THR A 55 -6.100 2.814 7.059 1.00 2.01 O ATOM 793 CG2 THR A 55 -4.018 3.573 6.335 1.00 1.17 C ATOM 0 H THR A 55 -2.274 1.043 7.583 1.00 0.79 H new ATOM 0 HA THR A 55 -5.119 0.826 8.095 1.00 0.88 H new ATOM 0 HB THR A 55 -4.504 3.314 8.417 1.00 1.04 H new ATOM 0 HG1 THR A 55 -6.433 3.733 6.990 1.00 2.01 H new ATOM 0 HG21 THR A 55 -4.329 4.618 6.330 1.00 1.17 H new ATOM 0 HG22 THR A 55 -2.940 3.516 6.488 1.00 1.17 H new ATOM 0 HG23 THR A 55 -4.274 3.114 5.380 1.00 1.17 H new ATOM 801 N ALA A 56 -3.398 -0.297 6.058 1.00 0.83 N ATOM 802 CA ALA A 56 -3.236 -1.030 4.814 1.00 0.87 C ATOM 803 C ALA A 56 -4.543 -1.750 4.478 1.00 1.04 C ATOM 804 O ALA A 56 -4.752 -2.890 4.890 1.00 2.73 O ATOM 805 CB ALA A 56 -2.055 -1.994 4.940 1.00 1.10 C ATOM 0 H ALA A 56 -2.779 -0.594 6.812 1.00 0.83 H new ATOM 0 HA ALA A 56 -3.014 -0.349 3.993 1.00 0.87 H new ATOM 0 HB1 ALA A 56 -1.933 -2.544 4.007 1.00 1.10 H new ATOM 0 HB2 ALA A 56 -1.146 -1.430 5.150 1.00 1.10 H new ATOM 0 HB3 ALA A 56 -2.243 -2.695 5.753 1.00 1.10 H new ATOM 811 N CYS A 57 -5.389 -1.055 3.732 1.00 1.20 N ATOM 812 CA CYS A 57 -6.670 -1.614 3.335 1.00 1.02 C ATOM 813 C CYS A 57 -7.392 -2.100 4.593 1.00 1.39 C ATOM 814 O CYS A 57 -6.843 -2.039 5.691 1.00 2.07 O ATOM 815 CB CYS A 57 -6.505 -2.732 2.303 1.00 0.57 C ATOM 816 SG CYS A 57 -7.269 -2.394 0.676 1.00 0.69 S ATOM 0 H CYS A 57 -5.212 -0.110 3.392 1.00 1.20 H new ATOM 0 HA CYS A 57 -7.269 -0.845 2.847 1.00 1.02 H new ATOM 0 HB2 CYS A 57 -5.441 -2.918 2.157 1.00 0.57 H new ATOM 0 HB3 CYS A 57 -6.936 -3.647 2.708 1.00 0.57 H new ATOM 0 HG CYS A 57 -6.341 -2.319 -0.232 1.00 0.69 H new ATOM 821 N PRO A 58 -8.646 -2.585 4.385 1.00 1.31 N ATOM 822 CA PRO A 58 -9.449 -3.081 5.489 1.00 1.66 C ATOM 823 C PRO A 58 -8.958 -4.455 5.950 1.00 1.66 C ATOM 824 O PRO A 58 -9.559 -5.071 6.829 1.00 2.55 O ATOM 825 CB PRO A 58 -10.874 -3.108 4.958 1.00 2.02 C ATOM 826 CG PRO A 58 -10.755 -3.070 3.443 1.00 2.13 C ATOM 827 CD PRO A 58 -9.329 -2.672 3.097 1.00 1.57 C ATOM 0 HA PRO A 58 -9.380 -2.451 6.376 1.00 1.66 H new ATOM 0 HB2 PRO A 58 -11.396 -4.007 5.286 1.00 2.02 H new ATOM 0 HB3 PRO A 58 -11.444 -2.255 5.326 1.00 2.02 H new ATOM 0 HG2 PRO A 58 -10.993 -4.045 3.017 1.00 2.13 H new ATOM 0 HG3 PRO A 58 -11.463 -2.356 3.022 1.00 2.13 H new ATOM 0 HD2 PRO A 58 -8.858 -3.410 2.448 1.00 1.57 H new ATOM 0 HD3 PRO A 58 -9.301 -1.719 2.569 1.00 1.57 H new ATOM 835 N THR A 59 -7.869 -4.895 5.337 1.00 2.11 N ATOM 836 CA THR A 59 -7.289 -6.184 5.674 1.00 2.52 C ATOM 837 C THR A 59 -8.009 -7.305 4.922 1.00 2.20 C ATOM 838 O THR A 59 -7.574 -8.455 4.949 1.00 3.05 O ATOM 839 CB THR A 59 -7.340 -6.342 7.195 1.00 3.44 C ATOM 840 OG1 THR A 59 -7.043 -5.040 7.690 1.00 4.12 O ATOM 841 CG2 THR A 59 -6.203 -7.213 7.731 1.00 4.49 C ATOM 0 H THR A 59 -7.373 -4.382 4.609 1.00 2.11 H new ATOM 0 HA THR A 59 -6.246 -6.243 5.362 1.00 2.52 H new ATOM 0 HB THR A 59 -8.297 -6.777 7.483 1.00 3.44 H new ATOM 0 HG1 THR A 59 -7.057 -5.052 8.670 1.00 4.12 H new ATOM 0 HG21 THR A 59 -6.286 -7.293 8.815 1.00 4.49 H new ATOM 0 HG22 THR A 59 -6.266 -8.207 7.288 1.00 4.49 H new ATOM 0 HG23 THR A 59 -5.245 -6.761 7.473 1.00 4.49 H new ATOM 849 N ASP A 60 -9.098 -6.931 4.267 1.00 1.86 N ATOM 850 CA ASP A 60 -9.883 -7.890 3.509 1.00 1.95 C ATOM 851 C ASP A 60 -8.942 -8.785 2.699 1.00 1.78 C ATOM 852 O ASP A 60 -9.279 -9.926 2.389 1.00 2.28 O ATOM 853 CB ASP A 60 -10.822 -7.183 2.530 1.00 1.82 C ATOM 854 CG ASP A 60 -12.312 -7.435 2.766 1.00 2.77 C ATOM 855 OD1 ASP A 60 -12.705 -7.446 3.953 1.00 4.20 O ATOM 856 OD2 ASP A 60 -13.025 -7.611 1.755 1.00 2.83 O ATOM 0 H ASP A 60 -9.456 -5.976 4.246 1.00 1.86 H new ATOM 0 HA ASP A 60 -10.473 -8.476 4.214 1.00 1.95 H new ATOM 0 HB2 ASP A 60 -10.638 -6.110 2.584 1.00 1.82 H new ATOM 0 HB3 ASP A 60 -10.571 -7.499 1.517 1.00 1.82 H new ATOM 861 N PHE A 61 -7.781 -8.232 2.379 1.00 1.26 N ATOM 862 CA PHE A 61 -6.789 -8.966 1.611 1.00 1.25 C ATOM 863 C PHE A 61 -5.482 -9.104 2.394 1.00 1.35 C ATOM 864 O PHE A 61 -5.357 -9.979 3.250 1.00 2.07 O ATOM 865 CB PHE A 61 -6.524 -8.160 0.338 1.00 1.05 C ATOM 866 CG PHE A 61 -7.663 -8.215 -0.682 1.00 1.48 C ATOM 867 CD1 PHE A 61 -7.718 -9.230 -1.586 1.00 2.21 C ATOM 868 CD2 PHE A 61 -8.621 -7.250 -0.685 1.00 2.48 C ATOM 869 CE1 PHE A 61 -8.775 -9.281 -2.533 1.00 2.71 C ATOM 870 CE2 PHE A 61 -9.678 -7.301 -1.631 1.00 3.16 C ATOM 871 CZ PHE A 61 -9.733 -8.315 -2.535 1.00 2.89 C ATOM 0 H PHE A 61 -7.505 -7.285 2.637 1.00 1.26 H new ATOM 0 HA PHE A 61 -7.156 -9.968 1.390 1.00 1.25 H new ATOM 0 HB2 PHE A 61 -6.343 -7.120 0.610 1.00 1.05 H new ATOM 0 HB3 PHE A 61 -5.612 -8.530 -0.131 1.00 1.05 H new ATOM 0 HD1 PHE A 61 -6.958 -9.997 -1.584 1.00 2.21 H new ATOM 0 HD2 PHE A 61 -8.578 -6.444 0.033 1.00 2.48 H new ATOM 0 HE1 PHE A 61 -8.818 -10.086 -3.251 1.00 2.71 H new ATOM 0 HE2 PHE A 61 -10.439 -6.534 -1.633 1.00 3.16 H new ATOM 0 HZ PHE A 61 -10.537 -8.354 -3.255 1.00 2.89 H new ATOM 881 N LEU A 62 -4.542 -8.228 2.074 1.00 1.21 N ATOM 882 CA LEU A 62 -3.249 -8.242 2.737 1.00 1.62 C ATOM 883 C LEU A 62 -2.820 -9.690 2.979 1.00 2.15 C ATOM 884 O LEU A 62 -3.114 -10.261 4.028 1.00 2.59 O ATOM 885 CB LEU A 62 -3.290 -7.392 4.008 1.00 1.68 C ATOM 886 CG LEU A 62 -2.466 -6.102 3.980 1.00 1.99 C ATOM 887 CD1 LEU A 62 -3.124 -5.052 3.083 1.00 3.02 C ATOM 888 CD2 LEU A 62 -2.223 -5.576 5.395 1.00 2.47 C ATOM 0 H LEU A 62 -4.650 -7.503 1.364 1.00 1.21 H new ATOM 0 HA LEU A 62 -2.490 -7.787 2.101 1.00 1.62 H new ATOM 0 HB2 LEU A 62 -4.328 -7.132 4.214 1.00 1.68 H new ATOM 0 HB3 LEU A 62 -2.943 -8.003 4.841 1.00 1.68 H new ATOM 0 HG LEU A 62 -1.491 -6.328 3.549 1.00 1.99 H new ATOM 0 HD11 LEU A 62 -2.519 -4.145 3.080 1.00 3.02 H new ATOM 0 HD12 LEU A 62 -3.202 -5.439 2.067 1.00 3.02 H new ATOM 0 HD13 LEU A 62 -4.120 -4.823 3.462 1.00 3.02 H new ATOM 0 HD21 LEU A 62 -1.635 -4.659 5.346 1.00 2.47 H new ATOM 0 HD22 LEU A 62 -3.179 -5.369 5.876 1.00 2.47 H new ATOM 0 HD23 LEU A 62 -1.681 -6.324 5.973 1.00 2.47 H new ATOM 900 N SER A 63 -2.132 -10.243 1.991 1.00 2.88 N ATOM 901 CA SER A 63 -1.659 -11.614 2.084 1.00 3.72 C ATOM 902 C SER A 63 -1.164 -11.902 3.502 1.00 2.76 C ATOM 903 O SER A 63 -0.454 -11.090 4.093 1.00 3.84 O ATOM 904 CB SER A 63 -0.547 -11.883 1.068 1.00 5.45 C ATOM 905 OG SER A 63 -0.894 -12.924 0.159 1.00 6.22 O ATOM 0 H SER A 63 -1.891 -9.767 1.122 1.00 2.88 H new ATOM 0 HA SER A 63 -2.492 -12.279 1.855 1.00 3.72 H new ATOM 0 HB2 SER A 63 -0.337 -10.970 0.511 1.00 5.45 H new ATOM 0 HB3 SER A 63 0.368 -12.152 1.595 1.00 5.45 H new ATOM 0 HG SER A 63 -0.159 -13.064 -0.474 1.00 6.22 H new ATOM 911 N ILE A 64 -1.559 -13.061 4.008 1.00 2.20 N ATOM 912 CA ILE A 64 -1.164 -13.467 5.347 1.00 2.39 C ATOM 913 C ILE A 64 0.355 -13.643 5.394 1.00 2.10 C ATOM 914 O ILE A 64 0.868 -14.722 5.103 1.00 2.70 O ATOM 915 CB ILE A 64 -1.941 -14.711 5.781 1.00 3.95 C ATOM 916 CG1 ILE A 64 -1.519 -15.160 7.181 1.00 5.01 C ATOM 917 CG2 ILE A 64 -1.798 -15.834 4.751 1.00 5.12 C ATOM 918 CD1 ILE A 64 -2.101 -14.236 8.252 1.00 5.94 C ATOM 0 H ILE A 64 -2.148 -13.732 3.515 1.00 2.20 H new ATOM 0 HA ILE A 64 -1.418 -12.693 6.071 1.00 2.39 H new ATOM 0 HB ILE A 64 -2.999 -14.453 5.831 1.00 3.95 H new ATOM 0 HG12 ILE A 64 -1.855 -16.182 7.356 1.00 5.01 H new ATOM 0 HG13 ILE A 64 -0.431 -15.166 7.253 1.00 5.01 H new ATOM 0 HG21 ILE A 64 -2.360 -16.707 5.084 1.00 5.12 H new ATOM 0 HG22 ILE A 64 -2.186 -15.498 3.790 1.00 5.12 H new ATOM 0 HG23 ILE A 64 -0.746 -16.099 4.645 1.00 5.12 H new ATOM 0 HD11 ILE A 64 -1.786 -14.578 9.238 1.00 5.94 H new ATOM 0 HD12 ILE A 64 -1.743 -13.219 8.089 1.00 5.94 H new ATOM 0 HD13 ILE A 64 -3.189 -14.252 8.194 1.00 5.94 H new ATOM 930 N ARG A 65 1.033 -12.566 5.763 1.00 1.64 N ATOM 931 CA ARG A 65 2.483 -12.588 5.853 1.00 1.54 C ATOM 932 C ARG A 65 2.941 -11.996 7.187 1.00 1.80 C ATOM 933 O ARG A 65 3.848 -12.527 7.827 1.00 3.25 O ATOM 934 CB ARG A 65 3.117 -11.797 4.707 1.00 1.37 C ATOM 935 CG ARG A 65 3.475 -12.717 3.538 1.00 1.82 C ATOM 936 CD ARG A 65 4.873 -13.311 3.716 1.00 2.18 C ATOM 937 NE ARG A 65 5.803 -12.724 2.725 1.00 2.91 N ATOM 938 CZ ARG A 65 7.137 -12.741 2.844 1.00 3.73 C ATOM 939 NH1 ARG A 65 7.707 -13.315 3.912 1.00 3.93 N ATOM 940 NH2 ARG A 65 7.902 -12.184 1.895 1.00 5.25 N ATOM 0 H ARG A 65 0.605 -11.672 6.003 1.00 1.64 H new ATOM 0 HA ARG A 65 2.804 -13.627 5.784 1.00 1.54 H new ATOM 0 HB2 ARG A 65 2.427 -11.024 4.368 1.00 1.37 H new ATOM 0 HB3 ARG A 65 4.014 -11.290 5.063 1.00 1.37 H new ATOM 0 HG2 ARG A 65 2.742 -13.520 3.465 1.00 1.82 H new ATOM 0 HG3 ARG A 65 3.430 -12.158 2.603 1.00 1.82 H new ATOM 0 HD2 ARG A 65 5.234 -13.116 4.726 1.00 2.18 H new ATOM 0 HD3 ARG A 65 4.835 -14.394 3.595 1.00 2.18 H new ATOM 0 HE ARG A 65 5.403 -12.278 1.899 1.00 2.91 H new ATOM 0 HH11 ARG A 65 7.125 -13.739 4.634 1.00 3.93 H new ATOM 0 HH12 ARG A 65 8.723 -13.328 4.003 1.00 3.93 H new ATOM 0 HH21 ARG A 65 7.468 -11.747 1.082 1.00 5.25 H new ATOM 0 HH22 ARG A 65 8.918 -12.197 1.986 1.00 5.25 H new ATOM 954 N VAL A 66 2.294 -10.904 7.568 1.00 1.45 N ATOM 955 CA VAL A 66 2.624 -10.235 8.814 1.00 1.64 C ATOM 956 C VAL A 66 4.042 -9.667 8.723 1.00 1.77 C ATOM 957 O VAL A 66 4.951 -10.332 8.229 1.00 2.47 O ATOM 958 CB VAL A 66 2.440 -11.197 9.990 1.00 2.22 C ATOM 959 CG1 VAL A 66 2.884 -10.550 11.303 1.00 2.92 C ATOM 960 CG2 VAL A 66 0.992 -11.683 10.079 1.00 3.00 C ATOM 0 H VAL A 66 1.543 -10.466 7.035 1.00 1.45 H new ATOM 0 HA VAL A 66 1.948 -9.397 8.988 1.00 1.64 H new ATOM 0 HB VAL A 66 3.074 -12.066 9.815 1.00 2.22 H new ATOM 0 HG11 VAL A 66 2.743 -11.255 12.122 1.00 2.92 H new ATOM 0 HG12 VAL A 66 3.937 -10.278 11.236 1.00 2.92 H new ATOM 0 HG13 VAL A 66 2.289 -9.656 11.487 1.00 2.92 H new ATOM 0 HG21 VAL A 66 0.888 -12.365 10.923 1.00 3.00 H new ATOM 0 HG22 VAL A 66 0.330 -10.829 10.219 1.00 3.00 H new ATOM 0 HG23 VAL A 66 0.725 -12.202 9.158 1.00 3.00 H new ATOM 970 N TYR A 67 4.186 -8.442 9.207 1.00 1.47 N ATOM 971 CA TYR A 67 5.478 -7.776 9.186 1.00 1.86 C ATOM 972 C TYR A 67 5.527 -6.643 10.213 1.00 1.86 C ATOM 973 O TYR A 67 6.313 -6.691 11.158 1.00 2.32 O ATOM 974 CB TYR A 67 5.624 -7.184 7.783 1.00 2.13 C ATOM 975 CG TYR A 67 6.658 -7.899 6.911 1.00 2.44 C ATOM 976 CD1 TYR A 67 7.997 -7.839 7.238 1.00 3.36 C ATOM 977 CD2 TYR A 67 6.251 -8.604 5.797 1.00 3.15 C ATOM 978 CE1 TYR A 67 8.970 -8.512 6.417 1.00 3.82 C ATOM 979 CE2 TYR A 67 7.223 -9.278 4.976 1.00 3.50 C ATOM 980 CZ TYR A 67 8.535 -9.198 5.326 1.00 3.37 C ATOM 981 OH TYR A 67 9.454 -9.834 4.551 1.00 3.92 O ATOM 0 H TYR A 67 3.430 -7.893 9.616 1.00 1.47 H new ATOM 0 HA TYR A 67 6.276 -8.478 9.429 1.00 1.86 H new ATOM 0 HB2 TYR A 67 4.656 -7.218 7.283 1.00 2.13 H new ATOM 0 HB3 TYR A 67 5.901 -6.133 7.870 1.00 2.13 H new ATOM 0 HD1 TYR A 67 8.316 -7.287 8.110 1.00 3.36 H new ATOM 0 HD2 TYR A 67 5.203 -8.650 5.541 1.00 3.15 H new ATOM 0 HE1 TYR A 67 10.021 -8.473 6.662 1.00 3.82 H new ATOM 0 HE2 TYR A 67 6.917 -9.834 4.102 1.00 3.50 H new ATOM 0 HH TYR A 67 9.000 -10.284 3.808 1.00 3.92 H new ATOM 991 N LEU A 68 4.677 -5.650 9.993 1.00 1.70 N ATOM 992 CA LEU A 68 4.614 -4.507 10.887 1.00 1.78 C ATOM 993 C LEU A 68 4.667 -4.995 12.336 1.00 2.09 C ATOM 994 O LEU A 68 3.849 -5.815 12.749 1.00 2.63 O ATOM 995 CB LEU A 68 3.389 -3.647 10.572 1.00 1.82 C ATOM 996 CG LEU A 68 3.376 -2.975 9.197 1.00 2.37 C ATOM 997 CD1 LEU A 68 1.945 -2.673 8.747 1.00 3.38 C ATOM 998 CD2 LEU A 68 4.255 -1.723 9.191 1.00 2.04 C ATOM 0 H LEU A 68 4.026 -5.614 9.208 1.00 1.70 H new ATOM 0 HA LEU A 68 5.477 -3.858 10.737 1.00 1.78 H new ATOM 0 HB2 LEU A 68 2.500 -4.272 10.657 1.00 1.82 H new ATOM 0 HB3 LEU A 68 3.308 -2.872 11.334 1.00 1.82 H new ATOM 0 HG LEU A 68 3.801 -3.670 8.473 1.00 2.37 H new ATOM 0 HD11 LEU A 68 1.965 -2.196 7.767 1.00 3.38 H new ATOM 0 HD12 LEU A 68 1.379 -3.602 8.687 1.00 3.38 H new ATOM 0 HD13 LEU A 68 1.471 -2.005 9.466 1.00 3.38 H new ATOM 0 HD21 LEU A 68 4.228 -1.264 8.202 1.00 2.04 H new ATOM 0 HD22 LEU A 68 3.883 -1.014 9.930 1.00 2.04 H new ATOM 0 HD23 LEU A 68 5.281 -1.998 9.436 1.00 2.04 H new