USER MOD reduce.3.24.130724 H: found=0, std=0, add=400, rem=0, adj=14 USER MOD reduce.3.24.130724 removed 399 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 42 SER OG : rot -160:sc= 1.29 USER MOD Set 1.2: A 44 ASN : amide:sc= 1.05 K(o=2.3,f=-2.3) USER MOD Set 2.1: A 27 GLN : amide:sc= 0.146 K(o=1.2,f=-0.25) USER MOD Set 2.2: A 36 THR OG1 : rot -170:sc= 1.06 USER MOD Single : A 1 VAL N :NH3+ -171:sc= -0.0105 (180deg=-0.0886) USER MOD Single : A 2 THR OG1 : rot 180:sc= 0.0862 USER MOD Single : A 3 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.0111) USER MOD Single : A 4 LYS NZ :NH3+ 172:sc= 1.22 (180deg=0.981) USER MOD Single : A 6 SER OG : rot 180:sc= 0.476 USER MOD Single : A 7 HIS : no HD1:sc= -1.2! C(o=-1.2!,f=-1.9!) USER MOD Single : A 8 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 TYR OH : rot 161:sc= 1.21 USER MOD Single : A 13 GLN : amide:sc= -0.385 X(o=-0.38,f=-0.35) USER MOD Single : A 15 SER OG : rot -103:sc= 1.18 USER MOD Single : A 17 ASN : amide:sc= 0.93 K(o=0.93,f=-1) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.509 USER MOD Single : A 32 SER OG : rot 180:sc= 0 USER MOD Single : A 33 SER OG : rot 180:sc= 0 USER MOD Single : A 39 SER OG : rot 180:sc= 0 USER MOD Single : A 50 TYR OH : rot 180:sc= 0 USER MOD Single : A 53 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD ----------------------------------------------------------------- ATOM 1 N VAL A 1 -7.421 9.188 -15.489 1.00 5.63 N ATOM 2 CA VAL A 1 -8.587 8.819 -16.333 1.00 5.46 C ATOM 3 C VAL A 1 -9.175 7.447 -16.000 1.00 5.28 C ATOM 4 O VAL A 1 -10.401 7.309 -15.995 1.00 5.61 O ATOM 5 CB VAL A 1 -8.321 8.949 -17.845 1.00 5.44 C ATOM 6 CG1 VAL A 1 -8.145 10.420 -18.234 1.00 6.00 C ATOM 7 CG2 VAL A 1 -7.106 8.162 -18.352 1.00 5.60 C ATOM 0 H1 VAL A 1 -7.169 10.182 -15.661 1.00 5.63 H new ATOM 0 H2 VAL A 1 -7.664 9.061 -14.486 1.00 5.63 H new ATOM 0 H3 VAL A 1 -6.612 8.580 -15.729 1.00 5.63 H new ATOM 0 HA VAL A 1 -9.341 9.562 -16.075 1.00 5.46 H new ATOM 0 HB VAL A 1 -9.200 8.514 -18.320 1.00 5.44 H new ATOM 0 HG11 VAL A 1 -7.958 10.493 -19.305 1.00 6.00 H new ATOM 0 HG12 VAL A 1 -9.051 10.973 -17.985 1.00 6.00 H new ATOM 0 HG13 VAL A 1 -7.301 10.842 -17.689 1.00 6.00 H new ATOM 0 HG21 VAL A 1 -6.997 8.313 -19.426 1.00 5.60 H new ATOM 0 HG22 VAL A 1 -6.208 8.512 -17.843 1.00 5.60 H new ATOM 0 HG23 VAL A 1 -7.249 7.101 -18.148 1.00 5.60 H new ATOM 19 N THR A 2 -8.356 6.421 -15.740 1.00 5.02 N ATOM 20 CA THR A 2 -8.801 5.055 -15.393 1.00 5.03 C ATOM 21 C THR A 2 -8.229 4.593 -14.043 1.00 4.21 C ATOM 22 O THR A 2 -7.510 5.345 -13.377 1.00 4.17 O ATOM 23 CB THR A 2 -8.511 4.094 -16.560 1.00 5.61 C ATOM 24 OG1 THR A 2 -9.253 2.909 -16.404 1.00 6.70 O ATOM 25 CG2 THR A 2 -7.044 3.707 -16.719 1.00 4.94 C ATOM 0 H THR A 2 -7.341 6.514 -15.764 1.00 5.02 H new ATOM 0 HA THR A 2 -9.881 5.056 -15.249 1.00 5.03 H new ATOM 0 HB THR A 2 -8.799 4.646 -17.455 1.00 5.61 H new ATOM 0 HG1 THR A 2 -9.064 2.304 -17.151 1.00 6.70 H new ATOM 0 HG21 THR A 2 -6.936 3.029 -17.565 1.00 4.94 H new ATOM 0 HG22 THR A 2 -6.448 4.603 -16.894 1.00 4.94 H new ATOM 0 HG23 THR A 2 -6.698 3.213 -15.811 1.00 4.94 H new ATOM 33 N LYS A 3 -8.589 3.388 -13.592 1.00 3.79 N ATOM 34 CA LYS A 3 -8.341 2.880 -12.231 1.00 3.26 C ATOM 35 C LYS A 3 -7.023 2.094 -12.113 1.00 2.62 C ATOM 36 O LYS A 3 -6.567 1.453 -13.065 1.00 2.54 O ATOM 37 CB LYS A 3 -9.573 2.061 -11.796 1.00 3.52 C ATOM 38 CG LYS A 3 -9.832 2.034 -10.280 1.00 3.56 C ATOM 39 CD LYS A 3 -11.154 1.292 -10.010 1.00 4.30 C ATOM 40 CE LYS A 3 -11.620 1.311 -8.548 1.00 4.61 C ATOM 41 NZ LYS A 3 -11.927 2.678 -8.066 1.00 4.40 N ATOM 0 H LYS A 3 -9.078 2.713 -14.181 1.00 3.79 H new ATOM 0 HA LYS A 3 -8.207 3.721 -11.550 1.00 3.26 H new ATOM 0 HB2 LYS A 3 -10.454 2.466 -12.293 1.00 3.52 H new ATOM 0 HB3 LYS A 3 -9.452 1.036 -12.147 1.00 3.52 H new ATOM 0 HG2 LYS A 3 -9.009 1.536 -9.766 1.00 3.56 H new ATOM 0 HG3 LYS A 3 -9.884 3.050 -9.889 1.00 3.56 H new ATOM 0 HD2 LYS A 3 -11.934 1.733 -10.630 1.00 4.30 H new ATOM 0 HD3 LYS A 3 -11.043 0.255 -10.327 1.00 4.30 H new ATOM 0 HE2 LYS A 3 -12.507 0.686 -8.445 1.00 4.61 H new ATOM 0 HE3 LYS A 3 -10.846 0.873 -7.918 1.00 4.61 H new ATOM 0 HZ1 LYS A 3 -12.269 2.632 -7.085 1.00 4.40 H new ATOM 0 HZ2 LYS A 3 -11.067 3.261 -8.105 1.00 4.40 H new ATOM 0 HZ3 LYS A 3 -12.661 3.102 -8.669 1.00 4.40 H new ATOM 55 N LYS A 4 -6.413 2.126 -10.925 1.00 2.30 N ATOM 56 CA LYS A 4 -5.246 1.305 -10.552 1.00 1.84 C ATOM 57 C LYS A 4 -5.616 -0.166 -10.364 1.00 1.56 C ATOM 58 O LYS A 4 -6.776 -0.565 -10.502 1.00 1.64 O ATOM 59 CB LYS A 4 -4.565 1.920 -9.307 1.00 1.74 C ATOM 60 CG LYS A 4 -3.711 3.136 -9.700 1.00 2.02 C ATOM 61 CD LYS A 4 -2.191 2.932 -9.759 1.00 2.16 C ATOM 62 CE LYS A 4 -1.800 1.744 -10.642 1.00 2.82 C ATOM 63 NZ LYS A 4 -0.420 1.842 -11.176 1.00 3.09 N ATOM 0 H LYS A 4 -6.722 2.740 -10.171 1.00 2.30 H new ATOM 0 HA LYS A 4 -4.527 1.315 -11.371 1.00 1.84 H new ATOM 0 HB2 LYS A 4 -5.323 2.220 -8.583 1.00 1.74 H new ATOM 0 HB3 LYS A 4 -3.939 1.171 -8.822 1.00 1.74 H new ATOM 0 HG2 LYS A 4 -4.044 3.482 -10.679 1.00 2.02 H new ATOM 0 HG3 LYS A 4 -3.918 3.938 -8.991 1.00 2.02 H new ATOM 0 HD2 LYS A 4 -1.719 3.837 -10.141 1.00 2.16 H new ATOM 0 HD3 LYS A 4 -1.808 2.775 -8.751 1.00 2.16 H new ATOM 0 HE2 LYS A 4 -1.895 0.824 -10.065 1.00 2.82 H new ATOM 0 HE3 LYS A 4 -2.500 1.672 -11.474 1.00 2.82 H new ATOM 0 HZ1 LYS A 4 -0.167 0.952 -11.651 1.00 3.09 H new ATOM 0 HZ2 LYS A 4 -0.366 2.625 -11.858 1.00 3.09 H new ATOM 0 HZ3 LYS A 4 0.243 2.018 -10.394 1.00 3.09 H new ATOM 77 N ALA A 5 -4.606 -0.975 -10.073 1.00 1.31 N ATOM 78 CA ALA A 5 -4.807 -2.359 -9.650 1.00 1.05 C ATOM 79 C ALA A 5 -5.528 -2.390 -8.291 1.00 0.97 C ATOM 80 O ALA A 5 -5.352 -1.481 -7.471 1.00 1.04 O ATOM 81 CB ALA A 5 -3.454 -3.081 -9.594 1.00 0.96 C ATOM 0 H ALA A 5 -3.627 -0.694 -10.122 1.00 1.31 H new ATOM 0 HA ALA A 5 -5.437 -2.881 -10.371 1.00 1.05 H new ATOM 0 HB1 ALA A 5 -3.605 -4.113 -9.278 1.00 0.96 H new ATOM 0 HB2 ALA A 5 -2.993 -3.067 -10.582 1.00 0.96 H new ATOM 0 HB3 ALA A 5 -2.801 -2.576 -8.882 1.00 0.96 H new ATOM 87 N SER A 6 -6.332 -3.423 -8.027 1.00 0.93 N ATOM 88 CA SER A 6 -6.892 -3.579 -6.686 1.00 0.98 C ATOM 89 C SER A 6 -5.789 -3.852 -5.662 1.00 0.74 C ATOM 90 O SER A 6 -4.726 -4.398 -5.962 1.00 0.49 O ATOM 91 CB SER A 6 -8.035 -4.601 -6.618 1.00 1.17 C ATOM 92 OG SER A 6 -7.578 -5.905 -6.328 1.00 1.39 O ATOM 0 H SER A 6 -6.602 -4.141 -8.700 1.00 0.93 H new ATOM 0 HA SER A 6 -7.355 -2.628 -6.423 1.00 0.98 H new ATOM 0 HB2 SER A 6 -8.749 -4.292 -5.855 1.00 1.17 H new ATOM 0 HB3 SER A 6 -8.568 -4.609 -7.569 1.00 1.17 H new ATOM 0 HG SER A 6 -8.341 -6.519 -6.294 1.00 1.39 H new ATOM 98 N HIS A 7 -6.078 -3.473 -4.425 1.00 0.89 N ATOM 99 CA HIS A 7 -5.316 -3.806 -3.216 1.00 0.81 C ATOM 100 C HIS A 7 -4.941 -5.295 -3.207 1.00 0.83 C ATOM 101 O HIS A 7 -3.764 -5.643 -3.204 1.00 0.96 O ATOM 102 CB HIS A 7 -6.166 -3.397 -1.986 1.00 1.27 C ATOM 103 CG HIS A 7 -7.653 -3.422 -2.253 1.00 1.69 C ATOM 104 ND1 HIS A 7 -8.427 -4.581 -2.338 1.00 2.14 N ATOM 105 CD2 HIS A 7 -8.370 -2.380 -2.767 1.00 1.92 C ATOM 106 CE1 HIS A 7 -9.591 -4.214 -2.898 1.00 2.58 C ATOM 107 NE2 HIS A 7 -9.580 -2.899 -3.168 1.00 2.41 N ATOM 0 H HIS A 7 -6.892 -2.894 -4.220 1.00 0.89 H new ATOM 0 HA HIS A 7 -4.374 -3.258 -3.188 1.00 0.81 H new ATOM 0 HB2 HIS A 7 -5.941 -4.069 -1.158 1.00 1.27 H new ATOM 0 HB3 HIS A 7 -5.877 -2.394 -1.670 1.00 1.27 H new ATOM 0 HD2 HIS A 7 -8.051 -1.351 -2.844 1.00 1.92 H new ATOM 0 HE1 HIS A 7 -10.416 -4.880 -3.102 1.00 2.58 H new ATOM 0 HE2 HIS A 7 -10.341 -2.373 -3.598 1.00 2.41 H new ATOM 115 N LYS A 8 -5.941 -6.167 -3.297 1.00 1.18 N ATOM 116 CA LYS A 8 -5.803 -7.630 -3.410 1.00 1.41 C ATOM 117 C LYS A 8 -4.903 -8.063 -4.571 1.00 1.14 C ATOM 118 O LYS A 8 -3.971 -8.834 -4.363 1.00 1.29 O ATOM 119 CB LYS A 8 -7.195 -8.255 -3.539 1.00 1.83 C ATOM 120 CG LYS A 8 -7.143 -9.775 -3.737 1.00 2.91 C ATOM 121 CD LYS A 8 -6.508 -10.529 -2.556 1.00 3.71 C ATOM 122 CE LYS A 8 -6.570 -12.045 -2.764 1.00 4.96 C ATOM 123 NZ LYS A 8 -5.903 -12.774 -1.660 1.00 5.89 N ATOM 0 H LYS A 8 -6.916 -5.868 -3.294 1.00 1.18 H new ATOM 0 HA LYS A 8 -5.312 -7.987 -2.505 1.00 1.41 H new ATOM 0 HB2 LYS A 8 -7.775 -8.028 -2.644 1.00 1.83 H new ATOM 0 HB3 LYS A 8 -7.717 -7.800 -4.381 1.00 1.83 H new ATOM 0 HG2 LYS A 8 -8.155 -10.147 -3.893 1.00 2.91 H new ATOM 0 HG3 LYS A 8 -6.579 -9.996 -4.643 1.00 2.91 H new ATOM 0 HD2 LYS A 8 -5.470 -10.218 -2.440 1.00 3.71 H new ATOM 0 HD3 LYS A 8 -7.025 -10.265 -1.633 1.00 3.71 H new ATOM 0 HE2 LYS A 8 -7.611 -12.361 -2.833 1.00 4.96 H new ATOM 0 HE3 LYS A 8 -6.095 -12.303 -3.711 1.00 4.96 H new ATOM 0 HZ1 LYS A 8 -5.964 -13.798 -1.833 1.00 5.89 H new ATOM 0 HZ2 LYS A 8 -4.904 -12.490 -1.610 1.00 5.89 H new ATOM 0 HZ3 LYS A 8 -6.373 -12.547 -0.760 1.00 5.89 H new ATOM 137 N ASP A 9 -5.166 -7.565 -5.773 1.00 0.88 N ATOM 138 CA ASP A 9 -4.384 -7.837 -6.996 1.00 0.69 C ATOM 139 C ASP A 9 -2.894 -7.461 -6.856 1.00 0.70 C ATOM 140 O ASP A 9 -2.011 -8.136 -7.384 1.00 1.02 O ATOM 141 CB ASP A 9 -5.020 -7.047 -8.147 1.00 0.65 C ATOM 142 CG ASP A 9 -4.781 -7.595 -9.553 1.00 1.09 C ATOM 143 OD1 ASP A 9 -5.297 -6.978 -10.513 1.00 2.12 O ATOM 144 OD2 ASP A 9 -4.151 -8.661 -9.738 1.00 2.26 O ATOM 0 H ASP A 9 -5.954 -6.939 -5.940 1.00 0.88 H new ATOM 0 HA ASP A 9 -4.409 -8.910 -7.188 1.00 0.69 H new ATOM 0 HB2 ASP A 9 -6.095 -6.998 -7.976 1.00 0.65 H new ATOM 0 HB3 ASP A 9 -4.645 -6.024 -8.109 1.00 0.65 H new ATOM 149 N ALA A 10 -2.614 -6.407 -6.090 1.00 0.57 N ATOM 150 CA ALA A 10 -1.270 -5.984 -5.686 1.00 0.70 C ATOM 151 C ALA A 10 -0.705 -6.725 -4.452 1.00 0.94 C ATOM 152 O ALA A 10 0.458 -6.534 -4.101 1.00 1.13 O ATOM 153 CB ALA A 10 -1.316 -4.475 -5.438 1.00 0.57 C ATOM 0 H ALA A 10 -3.344 -5.800 -5.719 1.00 0.57 H new ATOM 0 HA ALA A 10 -0.584 -6.242 -6.493 1.00 0.70 H new ATOM 0 HB1 ALA A 10 -0.329 -4.126 -5.135 1.00 0.57 H new ATOM 0 HB2 ALA A 10 -1.616 -3.965 -6.353 1.00 0.57 H new ATOM 0 HB3 ALA A 10 -2.036 -4.258 -4.649 1.00 0.57 H new ATOM 159 N GLY A 11 -1.496 -7.554 -3.767 1.00 1.05 N ATOM 160 CA GLY A 11 -1.107 -8.287 -2.556 1.00 1.32 C ATOM 161 C GLY A 11 -1.217 -7.499 -1.241 1.00 1.07 C ATOM 162 O GLY A 11 -0.608 -7.909 -0.252 1.00 1.02 O ATOM 0 H GLY A 11 -2.458 -7.741 -4.048 1.00 1.05 H new ATOM 0 HA2 GLY A 11 -1.728 -9.179 -2.477 1.00 1.32 H new ATOM 0 HA3 GLY A 11 -0.077 -8.625 -2.672 1.00 1.32 H new ATOM 166 N TYR A 12 -1.952 -6.380 -1.214 1.00 0.98 N ATOM 167 CA TYR A 12 -2.182 -5.540 -0.028 1.00 0.77 C ATOM 168 C TYR A 12 -2.996 -6.254 1.062 1.00 0.79 C ATOM 169 O TYR A 12 -3.862 -7.092 0.783 1.00 1.04 O ATOM 170 CB TYR A 12 -2.825 -4.198 -0.426 1.00 0.76 C ATOM 171 CG TYR A 12 -3.236 -3.267 0.707 1.00 1.64 C ATOM 172 CD1 TYR A 12 -4.495 -3.414 1.329 1.00 3.50 C ATOM 173 CD2 TYR A 12 -2.376 -2.233 1.121 1.00 1.86 C ATOM 174 CE1 TYR A 12 -4.879 -2.553 2.378 1.00 4.52 C ATOM 175 CE2 TYR A 12 -2.769 -1.356 2.150 1.00 2.74 C ATOM 176 CZ TYR A 12 -4.005 -1.531 2.803 1.00 3.88 C ATOM 177 OH TYR A 12 -4.338 -0.727 3.849 1.00 5.02 O ATOM 0 H TYR A 12 -2.420 -6.021 -2.046 1.00 0.98 H new ATOM 0 HA TYR A 12 -1.205 -5.337 0.410 1.00 0.77 H new ATOM 0 HB2 TYR A 12 -2.124 -3.663 -1.067 1.00 0.76 H new ATOM 0 HB3 TYR A 12 -3.709 -4.411 -1.028 1.00 0.76 H new ATOM 0 HD1 TYR A 12 -5.169 -4.191 0.999 1.00 3.50 H new ATOM 0 HD2 TYR A 12 -1.412 -2.112 0.648 1.00 1.86 H new ATOM 0 HE1 TYR A 12 -5.840 -2.676 2.855 1.00 4.52 H new ATOM 0 HE2 TYR A 12 -2.119 -0.544 2.441 1.00 2.74 H new ATOM 0 HH TYR A 12 -3.530 -0.301 4.205 1.00 5.02 H new ATOM 187 N GLN A 13 -2.726 -5.882 2.312 1.00 0.67 N ATOM 188 CA GLN A 13 -3.280 -6.458 3.538 1.00 0.77 C ATOM 189 C GLN A 13 -3.630 -5.387 4.571 1.00 0.74 C ATOM 190 O GLN A 13 -3.099 -4.280 4.556 1.00 0.74 O ATOM 191 CB GLN A 13 -2.287 -7.459 4.153 1.00 0.81 C ATOM 192 CG GLN A 13 -0.843 -6.939 4.182 1.00 0.64 C ATOM 193 CD GLN A 13 0.149 -7.918 4.750 1.00 0.73 C ATOM 194 OE1 GLN A 13 -0.073 -9.120 4.872 1.00 0.81 O ATOM 195 NE2 GLN A 13 1.280 -7.391 5.134 1.00 0.82 N ATOM 0 H GLN A 13 -2.074 -5.123 2.509 1.00 0.67 H new ATOM 0 HA GLN A 13 -4.201 -6.972 3.262 1.00 0.77 H new ATOM 0 HB2 GLN A 13 -2.602 -7.695 5.170 1.00 0.81 H new ATOM 0 HB3 GLN A 13 -2.320 -8.389 3.585 1.00 0.81 H new ATOM 0 HG2 GLN A 13 -0.541 -6.679 3.168 1.00 0.64 H new ATOM 0 HG3 GLN A 13 -0.810 -6.022 4.770 1.00 0.64 H new ATOM 0 HE21 GLN A 13 1.440 -6.390 5.022 1.00 0.82 H new ATOM 0 HE22 GLN A 13 2.003 -7.980 5.546 1.00 0.82 H new ATOM 204 N GLU A 14 -4.472 -5.756 5.534 1.00 0.96 N ATOM 205 CA GLU A 14 -4.902 -4.880 6.630 1.00 1.10 C ATOM 206 C GLU A 14 -3.780 -4.294 7.506 1.00 0.99 C ATOM 207 O GLU A 14 -3.999 -3.278 8.176 1.00 1.02 O ATOM 208 CB GLU A 14 -5.873 -5.659 7.539 1.00 1.46 C ATOM 209 CG GLU A 14 -5.267 -6.981 8.051 1.00 1.86 C ATOM 210 CD GLU A 14 -5.643 -7.282 9.500 1.00 2.09 C ATOM 211 OE1 GLU A 14 -4.818 -6.992 10.404 1.00 3.23 O ATOM 212 OE2 GLU A 14 -6.737 -7.852 9.745 1.00 2.54 O ATOM 0 H GLU A 14 -4.884 -6.688 5.578 1.00 0.96 H new ATOM 0 HA GLU A 14 -5.367 -4.024 6.141 1.00 1.10 H new ATOM 0 HB2 GLU A 14 -6.149 -5.036 8.390 1.00 1.46 H new ATOM 0 HB3 GLU A 14 -6.790 -5.872 6.989 1.00 1.46 H new ATOM 0 HG2 GLU A 14 -5.604 -7.800 7.415 1.00 1.86 H new ATOM 0 HG3 GLU A 14 -4.181 -6.936 7.964 1.00 1.86 H new ATOM 219 N SER A 15 -2.605 -4.926 7.561 1.00 0.92 N ATOM 220 CA SER A 15 -1.529 -4.511 8.470 1.00 0.80 C ATOM 221 C SER A 15 -0.106 -4.852 7.986 1.00 0.93 C ATOM 222 O SER A 15 0.064 -5.874 7.323 1.00 1.37 O ATOM 223 CB SER A 15 -1.749 -5.061 9.887 1.00 0.85 C ATOM 224 OG SER A 15 -2.154 -6.423 9.947 1.00 1.11 O ATOM 0 H SER A 15 -2.372 -5.733 6.983 1.00 0.92 H new ATOM 0 HA SER A 15 -1.589 -3.423 8.483 1.00 0.80 H new ATOM 0 HB2 SER A 15 -0.824 -4.947 10.452 1.00 0.85 H new ATOM 0 HB3 SER A 15 -2.503 -4.451 10.384 1.00 0.85 H new ATOM 0 HG SER A 15 -3.115 -6.471 10.131 1.00 1.11 H new ATOM 230 N PRO A 16 0.911 -4.036 8.347 1.00 0.70 N ATOM 231 CA PRO A 16 2.292 -4.115 7.843 1.00 0.59 C ATOM 232 C PRO A 16 2.989 -5.485 7.903 1.00 0.47 C ATOM 233 O PRO A 16 2.758 -6.286 8.819 1.00 0.57 O ATOM 234 CB PRO A 16 3.088 -3.113 8.676 1.00 0.57 C ATOM 235 CG PRO A 16 2.071 -2.099 9.174 1.00 0.70 C ATOM 236 CD PRO A 16 0.759 -2.866 9.212 1.00 0.70 C ATOM 0 HA PRO A 16 2.250 -3.907 6.774 1.00 0.59 H new ATOM 0 HB2 PRO A 16 3.590 -3.606 9.508 1.00 0.57 H new ATOM 0 HB3 PRO A 16 3.861 -2.632 8.077 1.00 0.57 H new ATOM 0 HG2 PRO A 16 2.338 -1.720 10.160 1.00 0.70 H new ATOM 0 HG3 PRO A 16 2.009 -1.238 8.508 1.00 0.70 H new ATOM 0 HD2 PRO A 16 0.522 -3.171 10.231 1.00 0.70 H new ATOM 0 HD3 PRO A 16 -0.063 -2.238 8.868 1.00 0.70 H new ATOM 244 N ASN A 17 3.942 -5.687 6.984 1.00 0.39 N ATOM 245 CA ASN A 17 4.823 -6.855 6.894 1.00 0.41 C ATOM 246 C ASN A 17 6.221 -6.519 7.440 1.00 0.41 C ATOM 247 O ASN A 17 7.018 -5.890 6.742 1.00 0.56 O ATOM 248 CB ASN A 17 4.885 -7.305 5.418 1.00 0.52 C ATOM 249 CG ASN A 17 5.802 -8.494 5.170 1.00 0.70 C ATOM 250 OD1 ASN A 17 6.256 -9.181 6.081 1.00 0.78 O ATOM 251 ND2 ASN A 17 6.087 -8.788 3.925 1.00 0.86 N ATOM 0 H ASN A 17 4.127 -5.006 6.248 1.00 0.39 H new ATOM 0 HA ASN A 17 4.431 -7.671 7.502 1.00 0.41 H new ATOM 0 HB2 ASN A 17 3.879 -7.560 5.084 1.00 0.52 H new ATOM 0 HB3 ASN A 17 5.221 -6.467 4.807 1.00 0.52 H new ATOM 0 HD21 ASN A 17 6.685 -9.587 3.714 1.00 0.86 H new ATOM 0 HD22 ASN A 17 5.711 -8.218 3.167 1.00 0.86 H new ATOM 258 N GLY A 18 6.530 -6.942 8.672 1.00 0.57 N ATOM 259 CA GLY A 18 7.859 -6.803 9.279 1.00 0.70 C ATOM 260 C GLY A 18 8.385 -5.363 9.272 1.00 0.64 C ATOM 261 O GLY A 18 7.947 -4.528 10.071 1.00 0.88 O ATOM 0 H GLY A 18 5.853 -7.397 9.284 1.00 0.57 H new ATOM 0 HA2 GLY A 18 7.820 -7.162 10.307 1.00 0.70 H new ATOM 0 HA3 GLY A 18 8.563 -7.441 8.745 1.00 0.70 H new ATOM 265 N ALA A 19 9.314 -5.075 8.358 1.00 0.60 N ATOM 266 CA ALA A 19 9.953 -3.770 8.196 1.00 0.70 C ATOM 267 C ALA A 19 9.244 -2.811 7.209 1.00 0.69 C ATOM 268 O ALA A 19 9.658 -1.649 7.108 1.00 0.93 O ATOM 269 CB ALA A 19 11.413 -4.022 7.800 1.00 0.89 C ATOM 0 H ALA A 19 9.652 -5.767 7.689 1.00 0.60 H new ATOM 0 HA ALA A 19 9.884 -3.240 9.146 1.00 0.70 H new ATOM 0 HB1 ALA A 19 11.924 -3.068 7.670 1.00 0.89 H new ATOM 0 HB2 ALA A 19 11.909 -4.595 8.583 1.00 0.89 H new ATOM 0 HB3 ALA A 19 11.445 -4.582 6.865 1.00 0.89 H new ATOM 275 N LYS A 20 8.202 -3.244 6.478 1.00 0.57 N ATOM 276 CA LYS A 20 7.513 -2.448 5.440 1.00 0.70 C ATOM 277 C LYS A 20 6.023 -2.221 5.728 1.00 0.56 C ATOM 278 O LYS A 20 5.290 -3.152 6.068 1.00 0.38 O ATOM 279 CB LYS A 20 7.661 -3.100 4.051 1.00 0.84 C ATOM 280 CG LYS A 20 9.085 -3.538 3.667 1.00 0.98 C ATOM 281 CD LYS A 20 9.274 -5.053 3.821 1.00 0.96 C ATOM 282 CE LYS A 20 10.745 -5.442 3.624 1.00 1.20 C ATOM 283 NZ LYS A 20 10.946 -6.899 3.792 1.00 1.50 N ATOM 0 H LYS A 20 7.805 -4.176 6.593 1.00 0.57 H new ATOM 0 HA LYS A 20 8.003 -1.474 5.453 1.00 0.70 H new ATOM 0 HB2 LYS A 20 7.009 -3.972 4.008 1.00 0.84 H new ATOM 0 HB3 LYS A 20 7.302 -2.396 3.300 1.00 0.84 H new ATOM 0 HG2 LYS A 20 9.289 -3.249 2.636 1.00 0.98 H new ATOM 0 HG3 LYS A 20 9.808 -3.016 4.294 1.00 0.98 H new ATOM 0 HD2 LYS A 20 8.940 -5.367 4.810 1.00 0.96 H new ATOM 0 HD3 LYS A 20 8.654 -5.577 3.094 1.00 0.96 H new ATOM 0 HE2 LYS A 20 11.072 -5.140 2.629 1.00 1.20 H new ATOM 0 HE3 LYS A 20 11.365 -4.903 4.341 1.00 1.20 H new ATOM 0 HZ1 LYS A 20 11.951 -7.129 3.653 1.00 1.50 H new ATOM 0 HZ2 LYS A 20 10.656 -7.181 4.750 1.00 1.50 H new ATOM 0 HZ3 LYS A 20 10.373 -7.412 3.092 1.00 1.50 H new ATOM 297 N ARG A 21 5.555 -0.998 5.462 1.00 0.67 N ATOM 298 CA ARG A 21 4.142 -0.621 5.256 1.00 0.53 C ATOM 299 C ARG A 21 4.036 0.305 4.041 1.00 0.51 C ATOM 300 O ARG A 21 5.056 0.788 3.572 1.00 0.74 O ATOM 301 CB ARG A 21 3.564 0.007 6.537 1.00 0.78 C ATOM 302 CG ARG A 21 3.841 1.505 6.714 1.00 0.65 C ATOM 303 CD ARG A 21 3.155 2.032 7.976 1.00 0.99 C ATOM 304 NE ARG A 21 3.213 3.500 8.023 1.00 0.72 N ATOM 305 CZ ARG A 21 4.113 4.221 8.674 1.00 1.06 C ATOM 306 NH1 ARG A 21 5.154 3.689 9.247 1.00 1.55 N ATOM 307 NH2 ARG A 21 3.988 5.509 8.752 1.00 1.29 N ATOM 0 H ARG A 21 6.181 -0.197 5.379 1.00 0.67 H new ATOM 0 HA ARG A 21 3.543 -1.507 5.047 1.00 0.53 H new ATOM 0 HB2 ARG A 21 2.485 -0.150 6.544 1.00 0.78 H new ATOM 0 HB3 ARG A 21 3.969 -0.525 7.398 1.00 0.78 H new ATOM 0 HG2 ARG A 21 4.915 1.677 6.778 1.00 0.65 H new ATOM 0 HG3 ARG A 21 3.482 2.053 5.842 1.00 0.65 H new ATOM 0 HD2 ARG A 21 2.116 1.703 7.996 1.00 0.99 H new ATOM 0 HD3 ARG A 21 3.638 1.615 8.860 1.00 0.99 H new ATOM 0 HE ARG A 21 2.495 4.009 7.508 1.00 0.72 H new ATOM 0 HH11 ARG A 21 5.300 2.680 9.204 1.00 1.55 H new ATOM 0 HH12 ARG A 21 5.824 4.281 9.739 1.00 1.55 H new ATOM 0 HH21 ARG A 21 3.193 5.972 8.311 1.00 1.29 H new ATOM 0 HH22 ARG A 21 4.684 6.059 9.255 1.00 1.29 H new ATOM 321 N CYS A 22 2.828 0.643 3.593 1.00 0.41 N ATOM 322 CA CYS A 22 2.580 1.640 2.545 1.00 0.45 C ATOM 323 C CYS A 22 3.380 2.949 2.721 1.00 0.63 C ATOM 324 O CYS A 22 4.232 3.292 1.906 1.00 1.18 O ATOM 325 CB CYS A 22 1.068 1.876 2.562 1.00 0.42 C ATOM 326 SG CYS A 22 0.257 0.353 2.012 1.00 0.41 S ATOM 0 H CYS A 22 1.972 0.223 3.955 1.00 0.41 H new ATOM 0 HA CYS A 22 2.926 1.269 1.580 1.00 0.45 H new ATOM 0 HB2 CYS A 22 0.735 2.144 3.565 1.00 0.42 H new ATOM 0 HB3 CYS A 22 0.805 2.706 1.906 1.00 0.42 H new ATOM 331 N GLY A 23 3.220 3.629 3.855 1.00 0.72 N ATOM 332 CA GLY A 23 3.995 4.808 4.262 1.00 0.86 C ATOM 333 C GLY A 23 5.523 4.641 4.356 1.00 1.52 C ATOM 334 O GLY A 23 6.203 5.618 4.661 1.00 2.24 O ATOM 0 H GLY A 23 2.518 3.365 4.547 1.00 0.72 H new ATOM 0 HA2 GLY A 23 3.785 5.612 3.557 1.00 0.86 H new ATOM 0 HA3 GLY A 23 3.629 5.134 5.236 1.00 0.86 H new ATOM 338 N THR A 24 6.081 3.453 4.097 1.00 1.68 N ATOM 339 CA THR A 24 7.528 3.180 3.976 1.00 2.45 C ATOM 340 C THR A 24 7.889 2.327 2.742 1.00 2.32 C ATOM 341 O THR A 24 9.031 1.879 2.609 1.00 3.41 O ATOM 342 CB THR A 24 8.087 2.550 5.267 1.00 3.21 C ATOM 343 OG1 THR A 24 7.403 1.361 5.606 1.00 3.85 O ATOM 344 CG2 THR A 24 7.953 3.500 6.459 1.00 3.54 C ATOM 0 H THR A 24 5.516 2.615 3.959 1.00 1.68 H new ATOM 0 HA THR A 24 8.005 4.149 3.827 1.00 2.45 H new ATOM 0 HB THR A 24 9.137 2.339 5.063 1.00 3.21 H new ATOM 0 HG1 THR A 24 7.784 0.988 6.428 1.00 3.85 H new ATOM 0 HG21 THR A 24 8.357 3.023 7.352 1.00 3.54 H new ATOM 0 HG22 THR A 24 8.505 4.418 6.257 1.00 3.54 H new ATOM 0 HG23 THR A 24 6.901 3.737 6.619 1.00 3.54 H new ATOM 352 N CYS A 25 6.949 2.100 1.814 1.00 1.25 N ATOM 353 CA CYS A 25 7.099 1.229 0.643 1.00 1.08 C ATOM 354 C CYS A 25 7.716 1.915 -0.587 1.00 1.03 C ATOM 355 O CYS A 25 8.077 1.231 -1.541 1.00 2.45 O ATOM 356 CB CYS A 25 5.717 0.668 0.288 1.00 1.17 C ATOM 357 SG CYS A 25 4.897 1.812 -0.833 1.00 1.35 S ATOM 0 H CYS A 25 6.028 2.536 1.862 1.00 1.25 H new ATOM 0 HA CYS A 25 7.802 0.442 0.915 1.00 1.08 H new ATOM 0 HB2 CYS A 25 5.816 -0.312 -0.179 1.00 1.17 H new ATOM 0 HB3 CYS A 25 5.122 0.532 1.191 1.00 1.17 H new ATOM 362 N ARG A 26 7.840 3.252 -0.576 1.00 1.32 N ATOM 363 CA ARG A 26 8.307 4.114 -1.687 1.00 1.56 C ATOM 364 C ARG A 26 7.364 4.170 -2.900 1.00 1.05 C ATOM 365 O ARG A 26 7.777 4.600 -3.982 1.00 1.48 O ATOM 366 CB ARG A 26 9.764 3.803 -2.081 1.00 2.35 C ATOM 367 CG ARG A 26 10.704 3.426 -0.931 1.00 3.07 C ATOM 368 CD ARG A 26 10.879 4.576 0.056 1.00 4.40 C ATOM 369 NE ARG A 26 11.765 4.193 1.165 1.00 5.47 N ATOM 370 CZ ARG A 26 11.942 4.839 2.298 1.00 6.74 C ATOM 371 NH1 ARG A 26 11.374 5.980 2.543 1.00 7.41 N ATOM 372 NH2 ARG A 26 12.709 4.311 3.201 1.00 7.84 N ATOM 0 H ARG A 26 7.605 3.797 0.254 1.00 1.32 H new ATOM 0 HA ARG A 26 8.284 5.128 -1.287 1.00 1.56 H new ATOM 0 HB2 ARG A 26 9.758 2.986 -2.802 1.00 2.35 H new ATOM 0 HB3 ARG A 26 10.176 4.674 -2.590 1.00 2.35 H new ATOM 0 HG2 ARG A 26 10.308 2.555 -0.408 1.00 3.07 H new ATOM 0 HG3 ARG A 26 11.676 3.141 -1.334 1.00 3.07 H new ATOM 0 HD2 ARG A 26 11.292 5.443 -0.460 1.00 4.40 H new ATOM 0 HD3 ARG A 26 9.907 4.873 0.449 1.00 4.40 H new ATOM 0 HE ARG A 26 12.301 3.334 1.043 1.00 5.47 H new ATOM 0 HH11 ARG A 26 10.765 6.407 1.845 1.00 7.41 H new ATOM 0 HH12 ARG A 26 11.536 6.450 3.434 1.00 7.41 H new ATOM 0 HH21 ARG A 26 13.160 3.413 3.025 1.00 7.84 H new ATOM 0 HH22 ARG A 26 12.861 4.794 4.087 1.00 7.84 H new ATOM 386 N GLN A 27 6.117 3.735 -2.731 1.00 0.69 N ATOM 387 CA GLN A 27 5.070 3.676 -3.759 1.00 1.03 C ATOM 388 C GLN A 27 3.727 4.276 -3.277 1.00 1.15 C ATOM 389 O GLN A 27 2.882 4.621 -4.101 1.00 2.05 O ATOM 390 CB GLN A 27 4.977 2.209 -4.214 1.00 1.70 C ATOM 391 CG GLN A 27 4.233 1.931 -5.528 1.00 2.30 C ATOM 392 CD GLN A 27 4.983 2.347 -6.793 1.00 2.36 C ATOM 393 OE1 GLN A 27 5.983 3.060 -6.785 1.00 2.28 O ATOM 394 NE2 GLN A 27 4.524 1.910 -7.942 1.00 3.36 N ATOM 0 H GLN A 27 5.789 3.395 -1.827 1.00 0.69 H new ATOM 0 HA GLN A 27 5.327 4.303 -4.613 1.00 1.03 H new ATOM 0 HB2 GLN A 27 5.991 1.820 -4.310 1.00 1.70 H new ATOM 0 HB3 GLN A 27 4.490 1.639 -3.422 1.00 1.70 H new ATOM 0 HG2 GLN A 27 4.015 0.865 -5.587 1.00 2.30 H new ATOM 0 HG3 GLN A 27 3.275 2.451 -5.503 1.00 2.30 H new ATOM 0 HE21 GLN A 27 3.695 1.317 -7.967 1.00 3.36 H new ATOM 0 HE22 GLN A 27 4.997 2.163 -8.810 1.00 3.36 H new ATOM 403 N PHE A 28 3.554 4.521 -1.970 1.00 0.69 N ATOM 404 CA PHE A 28 2.459 5.333 -1.413 1.00 0.57 C ATOM 405 C PHE A 28 2.414 6.761 -1.987 1.00 0.62 C ATOM 406 O PHE A 28 3.448 7.338 -2.356 1.00 0.87 O ATOM 407 CB PHE A 28 2.596 5.379 0.116 1.00 0.54 C ATOM 408 CG PHE A 28 1.505 6.108 0.881 1.00 0.49 C ATOM 409 CD1 PHE A 28 0.178 5.638 0.837 1.00 2.04 C ATOM 410 CD2 PHE A 28 1.818 7.229 1.675 1.00 1.95 C ATOM 411 CE1 PHE A 28 -0.831 6.302 1.558 1.00 2.19 C ATOM 412 CE2 PHE A 28 0.810 7.882 2.410 1.00 1.86 C ATOM 413 CZ PHE A 28 -0.517 7.424 2.343 1.00 0.74 C ATOM 0 H PHE A 28 4.183 4.154 -1.256 1.00 0.69 H new ATOM 0 HA PHE A 28 1.520 4.859 -1.699 1.00 0.57 H new ATOM 0 HB2 PHE A 28 2.641 4.354 0.484 1.00 0.54 H new ATOM 0 HB3 PHE A 28 3.550 5.847 0.357 1.00 0.54 H new ATOM 0 HD1 PHE A 28 -0.065 4.766 0.248 1.00 2.04 H new ATOM 0 HD2 PHE A 28 2.835 7.589 1.720 1.00 1.95 H new ATOM 0 HE1 PHE A 28 -1.850 5.948 1.508 1.00 2.19 H new ATOM 0 HE2 PHE A 28 1.057 8.735 3.025 1.00 1.86 H new ATOM 0 HZ PHE A 28 -1.294 7.934 2.894 1.00 0.74 H new ATOM 423 N ARG A 29 1.213 7.353 -2.020 1.00 0.57 N ATOM 424 CA ARG A 29 0.919 8.676 -2.586 1.00 0.69 C ATOM 425 C ARG A 29 0.083 9.516 -1.588 1.00 0.78 C ATOM 426 O ARG A 29 -1.147 9.427 -1.586 1.00 0.86 O ATOM 427 CB ARG A 29 0.240 8.453 -3.955 1.00 0.68 C ATOM 428 CG ARG A 29 0.123 9.729 -4.790 1.00 0.98 C ATOM 429 CD ARG A 29 1.469 10.103 -5.427 1.00 1.51 C ATOM 430 NE ARG A 29 1.540 11.522 -5.816 1.00 1.67 N ATOM 431 CZ ARG A 29 2.563 12.339 -5.625 1.00 2.16 C ATOM 432 NH1 ARG A 29 3.670 12.002 -5.026 1.00 2.55 N ATOM 433 NH2 ARG A 29 2.526 13.566 -6.039 1.00 2.59 N ATOM 0 H ARG A 29 0.383 6.902 -1.636 1.00 0.57 H new ATOM 0 HA ARG A 29 1.824 9.260 -2.752 1.00 0.69 H new ATOM 0 HB2 ARG A 29 0.807 7.711 -4.517 1.00 0.68 H new ATOM 0 HB3 ARG A 29 -0.756 8.040 -3.795 1.00 0.68 H new ATOM 0 HG2 ARG A 29 -0.625 9.588 -5.571 1.00 0.98 H new ATOM 0 HG3 ARG A 29 -0.224 10.548 -4.160 1.00 0.98 H new ATOM 0 HD2 ARG A 29 2.272 9.883 -4.724 1.00 1.51 H new ATOM 0 HD3 ARG A 29 1.635 9.481 -6.306 1.00 1.51 H new ATOM 0 HE ARG A 29 0.719 11.913 -6.278 1.00 1.67 H new ATOM 0 HH11 ARG A 29 3.788 11.054 -4.669 1.00 2.55 H new ATOM 0 HH12 ARG A 29 4.418 12.686 -4.914 1.00 2.55 H new ATOM 0 HH21 ARG A 29 1.698 13.917 -6.521 1.00 2.59 H new ATOM 0 HH22 ARG A 29 3.324 14.181 -5.883 1.00 2.59 H new ATOM 447 N PRO A 30 0.722 10.318 -0.712 1.00 0.93 N ATOM 448 CA PRO A 30 0.035 11.027 0.375 1.00 1.06 C ATOM 449 C PRO A 30 -1.026 12.041 -0.102 1.00 1.20 C ATOM 450 O PRO A 30 -0.797 12.726 -1.105 1.00 1.31 O ATOM 451 CB PRO A 30 1.137 11.738 1.173 1.00 1.29 C ATOM 452 CG PRO A 30 2.401 10.945 0.855 1.00 1.51 C ATOM 453 CD PRO A 30 2.165 10.465 -0.572 1.00 1.10 C ATOM 0 HA PRO A 30 -0.527 10.308 0.972 1.00 1.06 H new ATOM 0 HB2 PRO A 30 1.236 12.781 0.873 1.00 1.29 H new ATOM 0 HB3 PRO A 30 0.922 11.732 2.241 1.00 1.29 H new ATOM 0 HG2 PRO A 30 3.294 11.566 0.928 1.00 1.51 H new ATOM 0 HG3 PRO A 30 2.536 10.110 1.543 1.00 1.51 H new ATOM 0 HD2 PRO A 30 2.556 11.181 -1.294 1.00 1.10 H new ATOM 0 HD3 PRO A 30 2.673 9.518 -0.754 1.00 1.10 H new ATOM 461 N PRO A 31 -2.145 12.231 0.629 1.00 1.27 N ATOM 462 CA PRO A 31 -2.447 11.667 1.952 1.00 1.24 C ATOM 463 C PRO A 31 -3.260 10.358 1.940 1.00 1.05 C ATOM 464 O PRO A 31 -3.431 9.750 3.000 1.00 1.00 O ATOM 465 CB PRO A 31 -3.241 12.779 2.645 1.00 1.61 C ATOM 466 CG PRO A 31 -4.067 13.365 1.504 1.00 1.70 C ATOM 467 CD PRO A 31 -3.100 13.296 0.323 1.00 1.51 C ATOM 0 HA PRO A 31 -1.522 11.381 2.453 1.00 1.24 H new ATOM 0 HB2 PRO A 31 -3.873 12.388 3.443 1.00 1.61 H new ATOM 0 HB3 PRO A 31 -2.585 13.525 3.094 1.00 1.61 H new ATOM 0 HG2 PRO A 31 -4.973 12.787 1.321 1.00 1.70 H new ATOM 0 HG3 PRO A 31 -4.379 14.388 1.713 1.00 1.70 H new ATOM 0 HD2 PRO A 31 -3.634 13.084 -0.603 1.00 1.51 H new ATOM 0 HD3 PRO A 31 -2.588 14.248 0.185 1.00 1.51 H new ATOM 475 N SER A 32 -3.816 9.941 0.796 1.00 1.15 N ATOM 476 CA SER A 32 -4.837 8.875 0.738 1.00 1.27 C ATOM 477 C SER A 32 -4.818 8.007 -0.529 1.00 1.09 C ATOM 478 O SER A 32 -5.798 7.317 -0.803 1.00 1.11 O ATOM 479 CB SER A 32 -6.238 9.478 0.960 1.00 1.88 C ATOM 480 OG SER A 32 -6.533 10.489 0.007 1.00 2.79 O ATOM 0 H SER A 32 -3.575 10.329 -0.116 1.00 1.15 H new ATOM 0 HA SER A 32 -4.579 8.187 1.543 1.00 1.27 H new ATOM 0 HB2 SER A 32 -6.988 8.689 0.897 1.00 1.88 H new ATOM 0 HB3 SER A 32 -6.299 9.896 1.965 1.00 1.88 H new ATOM 0 HG SER A 32 -7.429 10.847 0.177 1.00 2.79 H new ATOM 486 N SER A 33 -3.730 8.007 -1.300 1.00 0.93 N ATOM 487 CA SER A 33 -3.608 7.256 -2.560 1.00 0.77 C ATOM 488 C SER A 33 -2.352 6.377 -2.594 1.00 0.57 C ATOM 489 O SER A 33 -1.490 6.434 -1.717 1.00 0.54 O ATOM 490 CB SER A 33 -3.620 8.219 -3.754 1.00 0.82 C ATOM 491 OG SER A 33 -4.806 8.991 -3.787 1.00 1.02 O ATOM 0 H SER A 33 -2.891 8.537 -1.066 1.00 0.93 H new ATOM 0 HA SER A 33 -4.468 6.589 -2.626 1.00 0.77 H new ATOM 0 HB2 SER A 33 -2.756 8.881 -3.698 1.00 0.82 H new ATOM 0 HB3 SER A 33 -3.528 7.652 -4.681 1.00 0.82 H new ATOM 0 HG SER A 33 -4.782 9.595 -4.558 1.00 1.02 H new ATOM 497 N CYS A 34 -2.228 5.561 -3.638 1.00 0.48 N ATOM 498 CA CYS A 34 -1.051 4.743 -3.940 1.00 0.37 C ATOM 499 C CYS A 34 -0.665 4.856 -5.430 1.00 0.47 C ATOM 500 O CYS A 34 -1.485 5.260 -6.262 1.00 0.65 O ATOM 501 CB CYS A 34 -1.374 3.320 -3.470 1.00 0.48 C ATOM 502 SG CYS A 34 -0.105 2.146 -3.896 1.00 0.74 S ATOM 0 H CYS A 34 -2.973 5.445 -4.325 1.00 0.48 H new ATOM 0 HA CYS A 34 -0.162 5.088 -3.413 1.00 0.37 H new ATOM 0 HB2 CYS A 34 -1.512 3.322 -2.389 1.00 0.48 H new ATOM 0 HB3 CYS A 34 -2.319 3.003 -3.911 1.00 0.48 H new ATOM 507 N ILE A 35 0.583 4.543 -5.783 1.00 0.47 N ATOM 508 CA ILE A 35 1.059 4.485 -7.182 1.00 0.64 C ATOM 509 C ILE A 35 0.871 3.068 -7.760 1.00 0.76 C ATOM 510 O ILE A 35 0.860 2.909 -8.978 1.00 0.90 O ATOM 511 CB ILE A 35 2.495 5.064 -7.319 1.00 0.98 C ATOM 512 CG1 ILE A 35 2.521 6.539 -6.847 1.00 1.10 C ATOM 513 CG2 ILE A 35 3.015 5.004 -8.769 1.00 1.32 C ATOM 514 CD1 ILE A 35 3.916 7.150 -6.673 1.00 1.81 C ATOM 0 H ILE A 35 1.308 4.318 -5.102 1.00 0.47 H new ATOM 0 HA ILE A 35 0.443 5.136 -7.802 1.00 0.64 H new ATOM 0 HB ILE A 35 3.143 4.448 -6.696 1.00 0.98 H new ATOM 0 HG12 ILE A 35 1.966 7.142 -7.565 1.00 1.10 H new ATOM 0 HG13 ILE A 35 1.992 6.608 -5.897 1.00 1.10 H new ATOM 0 HG21 ILE A 35 4.022 5.420 -8.812 1.00 1.32 H new ATOM 0 HG22 ILE A 35 3.036 3.967 -9.105 1.00 1.32 H new ATOM 0 HG23 ILE A 35 2.355 5.582 -9.416 1.00 1.32 H new ATOM 0 HD11 ILE A 35 3.822 8.184 -6.340 1.00 1.81 H new ATOM 0 HD12 ILE A 35 4.473 6.579 -5.930 1.00 1.81 H new ATOM 0 HD13 ILE A 35 4.447 7.122 -7.625 1.00 1.81 H new ATOM 526 N THR A 36 0.596 2.052 -6.932 1.00 0.95 N ATOM 527 CA THR A 36 0.196 0.703 -7.381 1.00 1.25 C ATOM 528 C THR A 36 -1.289 0.407 -7.141 1.00 1.29 C ATOM 529 O THR A 36 -1.934 -0.160 -8.023 1.00 1.64 O ATOM 530 CB THR A 36 1.117 -0.358 -6.755 1.00 1.40 C ATOM 531 OG1 THR A 36 2.393 -0.294 -7.371 1.00 1.96 O ATOM 532 CG2 THR A 36 0.647 -1.794 -6.964 1.00 2.65 C ATOM 0 H THR A 36 0.644 2.140 -5.917 1.00 0.95 H new ATOM 0 HA THR A 36 0.320 0.665 -8.463 1.00 1.25 H new ATOM 0 HB THR A 36 1.125 -0.133 -5.689 1.00 1.40 H new ATOM 0 HG1 THR A 36 2.930 -1.065 -7.093 1.00 1.96 H new ATOM 0 HG21 THR A 36 1.351 -2.480 -6.492 1.00 2.65 H new ATOM 0 HG22 THR A 36 -0.339 -1.923 -6.518 1.00 2.65 H new ATOM 0 HG23 THR A 36 0.593 -2.007 -8.032 1.00 2.65 H new ATOM 540 N VAL A 37 -1.854 0.805 -5.997 1.00 1.10 N ATOM 541 CA VAL A 37 -3.195 0.384 -5.541 1.00 1.20 C ATOM 542 C VAL A 37 -4.276 1.460 -5.740 1.00 1.10 C ATOM 543 O VAL A 37 -3.983 2.654 -5.781 1.00 1.04 O ATOM 544 CB VAL A 37 -3.085 -0.108 -4.075 1.00 1.26 C ATOM 545 CG1 VAL A 37 -4.416 -0.359 -3.358 1.00 2.66 C ATOM 546 CG2 VAL A 37 -2.315 -1.433 -4.054 1.00 1.57 C ATOM 0 H VAL A 37 -1.390 1.439 -5.347 1.00 1.10 H new ATOM 0 HA VAL A 37 -3.536 -0.440 -6.168 1.00 1.20 H new ATOM 0 HB VAL A 37 -2.586 0.704 -3.545 1.00 1.26 H new ATOM 0 HG11 VAL A 37 -4.223 -0.700 -2.341 1.00 2.66 H new ATOM 0 HG12 VAL A 37 -4.993 0.565 -3.328 1.00 2.66 H new ATOM 0 HG13 VAL A 37 -4.980 -1.122 -3.895 1.00 2.66 H new ATOM 0 HG21 VAL A 37 -2.231 -1.789 -3.027 1.00 1.57 H new ATOM 0 HG22 VAL A 37 -2.847 -2.173 -4.652 1.00 1.57 H new ATOM 0 HG23 VAL A 37 -1.318 -1.281 -4.468 1.00 1.57 H new ATOM 556 N GLU A 38 -5.542 1.036 -5.847 1.00 1.15 N ATOM 557 CA GLU A 38 -6.758 1.870 -5.759 1.00 1.14 C ATOM 558 C GLU A 38 -6.716 2.934 -4.647 1.00 0.98 C ATOM 559 O GLU A 38 -6.167 2.716 -3.566 1.00 1.14 O ATOM 560 CB GLU A 38 -7.965 0.983 -5.398 1.00 1.45 C ATOM 561 CG GLU A 38 -8.523 0.116 -6.523 1.00 1.93 C ATOM 562 CD GLU A 38 -9.618 -0.846 -6.018 1.00 3.39 C ATOM 563 OE1 GLU A 38 -10.287 -0.553 -4.996 1.00 4.58 O ATOM 564 OE2 GLU A 38 -9.865 -1.891 -6.662 1.00 4.19 O ATOM 0 H GLU A 38 -5.762 0.053 -6.005 1.00 1.15 H new ATOM 0 HA GLU A 38 -6.831 2.357 -6.731 1.00 1.14 H new ATOM 0 HB2 GLU A 38 -7.677 0.331 -4.573 1.00 1.45 H new ATOM 0 HB3 GLU A 38 -8.765 1.626 -5.031 1.00 1.45 H new ATOM 0 HG2 GLU A 38 -8.934 0.755 -7.305 1.00 1.93 H new ATOM 0 HG3 GLU A 38 -7.714 -0.459 -6.974 1.00 1.93 H new ATOM 571 N SER A 39 -7.440 4.033 -4.857 1.00 0.90 N ATOM 572 CA SER A 39 -7.713 5.059 -3.833 1.00 1.00 C ATOM 573 C SER A 39 -9.214 5.122 -3.467 1.00 1.41 C ATOM 574 O SER A 39 -10.056 4.869 -4.339 1.00 1.61 O ATOM 575 CB SER A 39 -7.211 6.436 -4.284 1.00 0.96 C ATOM 576 OG SER A 39 -7.897 6.866 -5.444 1.00 1.73 O ATOM 0 H SER A 39 -7.865 4.246 -5.760 1.00 0.90 H new ATOM 0 HA SER A 39 -7.166 4.769 -2.936 1.00 1.00 H new ATOM 0 HB2 SER A 39 -7.354 7.160 -3.482 1.00 0.96 H new ATOM 0 HB3 SER A 39 -6.141 6.390 -4.485 1.00 0.96 H new ATOM 0 HG SER A 39 -7.563 7.747 -5.714 1.00 1.73 H new ATOM 582 N PRO A 40 -9.588 5.493 -2.224 1.00 1.61 N ATOM 583 CA PRO A 40 -8.704 5.842 -1.111 1.00 1.50 C ATOM 584 C PRO A 40 -8.021 4.616 -0.484 1.00 1.40 C ATOM 585 O PRO A 40 -8.554 3.504 -0.521 1.00 1.59 O ATOM 586 CB PRO A 40 -9.592 6.575 -0.102 1.00 1.82 C ATOM 587 CG PRO A 40 -10.960 5.929 -0.312 1.00 2.06 C ATOM 588 CD PRO A 40 -10.978 5.651 -1.816 1.00 1.99 C ATOM 0 HA PRO A 40 -7.878 6.465 -1.453 1.00 1.50 H new ATOM 0 HB2 PRO A 40 -9.236 6.442 0.920 1.00 1.82 H new ATOM 0 HB3 PRO A 40 -9.619 7.648 -0.293 1.00 1.82 H new ATOM 0 HG2 PRO A 40 -11.068 5.013 0.270 1.00 2.06 H new ATOM 0 HG3 PRO A 40 -11.771 6.594 -0.014 1.00 2.06 H new ATOM 0 HD2 PRO A 40 -11.552 4.751 -2.037 1.00 1.99 H new ATOM 0 HD3 PRO A 40 -11.450 6.471 -2.357 1.00 1.99 H new ATOM 596 N ILE A 41 -6.839 4.821 0.093 1.00 1.18 N ATOM 597 CA ILE A 41 -6.032 3.807 0.789 1.00 1.13 C ATOM 598 C ILE A 41 -5.423 4.395 2.073 1.00 1.09 C ATOM 599 O ILE A 41 -5.356 5.617 2.252 1.00 1.15 O ATOM 600 CB ILE A 41 -4.972 3.226 -0.183 1.00 0.97 C ATOM 601 CG1 ILE A 41 -4.378 1.851 0.198 1.00 1.22 C ATOM 602 CG2 ILE A 41 -3.813 4.206 -0.397 1.00 1.51 C ATOM 603 CD1 ILE A 41 -5.408 0.716 0.225 1.00 2.23 C ATOM 0 H ILE A 41 -6.393 5.738 0.091 1.00 1.18 H new ATOM 0 HA ILE A 41 -6.664 2.977 1.104 1.00 1.13 H new ATOM 0 HB ILE A 41 -5.543 3.071 -1.099 1.00 0.97 H new ATOM 0 HG12 ILE A 41 -3.590 1.597 -0.512 1.00 1.22 H new ATOM 0 HG13 ILE A 41 -3.910 1.928 1.180 1.00 1.22 H new ATOM 0 HG21 ILE A 41 -3.088 3.768 -1.083 1.00 1.51 H new ATOM 0 HG22 ILE A 41 -4.196 5.136 -0.818 1.00 1.51 H new ATOM 0 HG23 ILE A 41 -3.330 4.412 0.558 1.00 1.51 H new ATOM 0 HD11 ILE A 41 -4.915 -0.216 0.500 1.00 2.23 H new ATOM 0 HD12 ILE A 41 -6.184 0.946 0.956 1.00 2.23 H new ATOM 0 HD13 ILE A 41 -5.859 0.610 -0.762 1.00 2.23 H new ATOM 615 N SER A 42 -4.983 3.522 2.976 1.00 1.10 N ATOM 616 CA SER A 42 -4.302 3.883 4.223 1.00 1.06 C ATOM 617 C SER A 42 -2.794 4.103 4.033 1.00 0.98 C ATOM 618 O SER A 42 -2.198 3.568 3.103 1.00 1.20 O ATOM 619 CB SER A 42 -4.532 2.763 5.234 1.00 1.11 C ATOM 620 OG SER A 42 -4.289 3.233 6.545 1.00 1.34 O ATOM 0 H SER A 42 -5.092 2.515 2.860 1.00 1.10 H new ATOM 0 HA SER A 42 -4.716 4.828 4.575 1.00 1.06 H new ATOM 0 HB2 SER A 42 -5.555 2.396 5.155 1.00 1.11 H new ATOM 0 HB3 SER A 42 -3.874 1.923 5.013 1.00 1.11 H new ATOM 0 HG SER A 42 -4.119 2.472 7.139 1.00 1.34 H new ATOM 626 N GLU A 43 -2.133 4.797 4.966 1.00 0.77 N ATOM 627 CA GLU A 43 -0.663 4.826 5.038 1.00 0.61 C ATOM 628 C GLU A 43 -0.045 3.553 5.650 1.00 0.60 C ATOM 629 O GLU A 43 1.175 3.444 5.782 1.00 0.64 O ATOM 630 CB GLU A 43 -0.172 6.086 5.756 1.00 0.68 C ATOM 631 CG GLU A 43 -0.438 6.148 7.262 1.00 0.78 C ATOM 632 CD GLU A 43 0.471 7.190 7.927 1.00 1.23 C ATOM 633 OE1 GLU A 43 0.064 8.372 8.045 1.00 2.07 O ATOM 634 OE2 GLU A 43 1.605 6.836 8.334 1.00 2.13 O ATOM 0 H GLU A 43 -2.594 5.351 5.688 1.00 0.77 H new ATOM 0 HA GLU A 43 -0.313 4.854 4.006 1.00 0.61 H new ATOM 0 HB2 GLU A 43 0.902 6.178 5.593 1.00 0.68 H new ATOM 0 HB3 GLU A 43 -0.640 6.952 5.289 1.00 0.68 H new ATOM 0 HG2 GLU A 43 -1.483 6.401 7.442 1.00 0.78 H new ATOM 0 HG3 GLU A 43 -0.265 5.169 7.708 1.00 0.78 H new ATOM 641 N ASN A 44 -0.873 2.581 6.032 1.00 0.75 N ATOM 642 CA ASN A 44 -0.478 1.280 6.561 1.00 0.91 C ATOM 643 C ASN A 44 -1.077 0.112 5.755 1.00 1.21 C ATOM 644 O ASN A 44 -2.134 0.241 5.139 1.00 3.26 O ATOM 645 CB ASN A 44 -0.770 1.240 8.072 1.00 0.93 C ATOM 646 CG ASN A 44 -2.191 1.554 8.485 1.00 1.44 C ATOM 647 OD1 ASN A 44 -3.167 1.191 7.845 1.00 2.18 O ATOM 648 ND2 ASN A 44 -2.335 2.279 9.561 1.00 1.62 N ATOM 0 H ASN A 44 -1.886 2.687 5.977 1.00 0.75 H new ATOM 0 HA ASN A 44 0.597 1.144 6.440 1.00 0.91 H new ATOM 0 HB2 ASN A 44 -0.516 0.247 8.444 1.00 0.93 H new ATOM 0 HB3 ASN A 44 -0.105 1.946 8.569 1.00 0.93 H new ATOM 0 HD21 ASN A 44 -3.268 2.547 9.874 1.00 1.62 H new ATOM 0 HD22 ASN A 44 -1.515 2.577 10.089 1.00 1.62 H new ATOM 655 N GLY A 45 -0.375 -1.025 5.754 1.00 1.21 N ATOM 656 CA GLY A 45 -0.735 -2.211 4.969 1.00 1.27 C ATOM 657 C GLY A 45 0.463 -2.981 4.424 1.00 1.67 C ATOM 658 O GLY A 45 0.769 -4.054 4.938 1.00 3.33 O ATOM 0 H GLY A 45 0.473 -1.150 6.307 1.00 1.21 H new ATOM 0 HA2 GLY A 45 -1.331 -2.879 5.591 1.00 1.27 H new ATOM 0 HA3 GLY A 45 -1.367 -1.904 4.135 1.00 1.27 H new ATOM 662 N TRP A 46 1.192 -2.380 3.476 1.00 0.83 N ATOM 663 CA TRP A 46 2.114 -3.068 2.550 1.00 0.77 C ATOM 664 C TRP A 46 1.386 -3.931 1.511 1.00 0.68 C ATOM 665 O TRP A 46 0.420 -4.620 1.839 1.00 0.61 O ATOM 666 CB TRP A 46 3.215 -3.886 3.248 1.00 0.85 C ATOM 667 CG TRP A 46 4.284 -4.421 2.346 1.00 0.89 C ATOM 668 CD1 TRP A 46 5.238 -3.698 1.716 1.00 0.90 C ATOM 669 CD2 TRP A 46 4.473 -5.800 1.901 1.00 0.98 C ATOM 670 NE1 TRP A 46 6.038 -4.540 0.965 1.00 0.98 N ATOM 671 CE2 TRP A 46 5.623 -5.850 1.059 1.00 1.02 C ATOM 672 CE3 TRP A 46 3.766 -7.008 2.099 1.00 1.07 C ATOM 673 CZ2 TRP A 46 6.074 -7.047 0.481 1.00 1.13 C ATOM 674 CZ3 TRP A 46 4.192 -8.206 1.495 1.00 1.19 C ATOM 675 CH2 TRP A 46 5.351 -8.230 0.699 1.00 1.20 C ATOM 0 H TRP A 46 1.159 -1.372 3.324 1.00 0.83 H new ATOM 0 HA TRP A 46 2.612 -2.252 2.026 1.00 0.77 H new ATOM 0 HB2 TRP A 46 3.683 -3.260 4.008 1.00 0.85 H new ATOM 0 HB3 TRP A 46 2.749 -4.723 3.768 1.00 0.85 H new ATOM 0 HD1 TRP A 46 5.357 -2.627 1.788 1.00 0.90 H new ATOM 0 HE1 TRP A 46 6.836 -4.230 0.411 1.00 0.98 H new ATOM 0 HE3 TRP A 46 2.885 -7.012 2.724 1.00 1.07 H new ATOM 0 HZ2 TRP A 46 6.968 -7.058 -0.125 1.00 1.13 H new ATOM 0 HZ3 TRP A 46 3.625 -9.113 1.644 1.00 1.19 H new ATOM 0 HH2 TRP A 46 5.684 -9.157 0.256 1.00 1.20 H new ATOM 686 N CYS A 47 1.891 -3.935 0.277 1.00 0.74 N ATOM 687 CA CYS A 47 1.510 -4.827 -0.811 1.00 0.69 C ATOM 688 C CYS A 47 2.754 -5.443 -1.464 1.00 0.73 C ATOM 689 O CYS A 47 3.875 -4.956 -1.315 1.00 0.75 O ATOM 690 CB CYS A 47 0.687 -4.035 -1.832 1.00 0.62 C ATOM 691 SG CYS A 47 1.732 -3.029 -2.889 1.00 0.57 S ATOM 0 H CYS A 47 2.618 -3.277 -0.003 1.00 0.74 H new ATOM 0 HA CYS A 47 0.907 -5.647 -0.421 1.00 0.69 H new ATOM 0 HB2 CYS A 47 0.106 -4.724 -2.445 1.00 0.62 H new ATOM 0 HB3 CYS A 47 -0.024 -3.396 -1.309 1.00 0.62 H new ATOM 696 N ARG A 48 2.561 -6.513 -2.234 1.00 0.82 N ATOM 697 CA ARG A 48 3.646 -7.221 -2.927 1.00 0.98 C ATOM 698 C ARG A 48 4.123 -6.496 -4.191 1.00 0.95 C ATOM 699 O ARG A 48 5.249 -6.737 -4.623 1.00 1.25 O ATOM 700 CB ARG A 48 3.201 -8.657 -3.243 1.00 1.15 C ATOM 701 CG ARG A 48 2.968 -9.494 -1.973 1.00 1.17 C ATOM 702 CD ARG A 48 2.506 -10.921 -2.303 1.00 1.68 C ATOM 703 NE ARG A 48 3.480 -11.651 -3.140 1.00 2.25 N ATOM 704 CZ ARG A 48 4.629 -12.182 -2.758 1.00 3.12 C ATOM 705 NH1 ARG A 48 5.037 -12.225 -1.528 1.00 4.18 N ATOM 706 NH2 ARG A 48 5.446 -12.702 -3.615 1.00 3.90 N ATOM 0 H ARG A 48 1.640 -6.920 -2.398 1.00 0.82 H new ATOM 0 HA ARG A 48 4.506 -7.245 -2.257 1.00 0.98 H new ATOM 0 HB2 ARG A 48 2.283 -8.629 -3.829 1.00 1.15 H new ATOM 0 HB3 ARG A 48 3.958 -9.141 -3.860 1.00 1.15 H new ATOM 0 HG2 ARG A 48 3.889 -9.536 -1.392 1.00 1.17 H new ATOM 0 HG3 ARG A 48 2.220 -9.006 -1.349 1.00 1.17 H new ATOM 0 HD2 ARG A 48 2.344 -11.471 -1.376 1.00 1.68 H new ATOM 0 HD3 ARG A 48 1.547 -10.879 -2.820 1.00 1.68 H new ATOM 0 HE ARG A 48 3.239 -11.758 -4.125 1.00 2.25 H new ATOM 0 HH11 ARG A 48 4.459 -11.833 -0.785 1.00 4.18 H new ATOM 0 HH12 ARG A 48 5.936 -12.651 -1.304 1.00 4.18 H new ATOM 0 HH21 ARG A 48 5.209 -12.708 -4.607 1.00 3.90 H new ATOM 0 HH22 ARG A 48 6.327 -13.106 -3.299 1.00 3.90 H new ATOM 720 N LEU A 49 3.318 -5.599 -4.769 1.00 0.77 N ATOM 721 CA LEU A 49 3.635 -4.835 -5.992 1.00 0.85 C ATOM 722 C LEU A 49 4.082 -3.380 -5.696 1.00 1.06 C ATOM 723 O LEU A 49 4.038 -2.503 -6.569 1.00 1.67 O ATOM 724 CB LEU A 49 2.489 -4.979 -7.021 1.00 1.07 C ATOM 725 CG LEU A 49 2.460 -6.265 -7.877 1.00 1.61 C ATOM 726 CD1 LEU A 49 3.676 -6.376 -8.798 1.00 2.29 C ATOM 727 CD2 LEU A 49 2.352 -7.564 -7.078 1.00 2.93 C ATOM 0 H LEU A 49 2.398 -5.373 -4.391 1.00 0.77 H new ATOM 0 HA LEU A 49 4.518 -5.269 -6.461 1.00 0.85 H new ATOM 0 HB2 LEU A 49 1.543 -4.911 -6.484 1.00 1.07 H new ATOM 0 HB3 LEU A 49 2.534 -4.125 -7.697 1.00 1.07 H new ATOM 0 HG LEU A 49 1.546 -6.154 -8.460 1.00 1.61 H new ATOM 0 HD11 LEU A 49 3.610 -7.296 -9.379 1.00 2.29 H new ATOM 0 HD12 LEU A 49 3.700 -5.521 -9.474 1.00 2.29 H new ATOM 0 HD13 LEU A 49 4.586 -6.390 -8.199 1.00 2.29 H new ATOM 0 HD21 LEU A 49 2.339 -8.412 -7.763 1.00 2.93 H new ATOM 0 HD22 LEU A 49 3.208 -7.652 -6.409 1.00 2.93 H new ATOM 0 HD23 LEU A 49 1.433 -7.556 -6.493 1.00 2.93 H new ATOM 739 N TYR A 50 4.574 -3.148 -4.477 1.00 0.91 N ATOM 740 CA TYR A 50 5.287 -1.945 -4.043 1.00 1.15 C ATOM 741 C TYR A 50 6.604 -1.685 -4.810 1.00 1.43 C ATOM 742 O TYR A 50 6.970 -2.425 -5.736 1.00 2.08 O ATOM 743 CB TYR A 50 5.525 -2.038 -2.525 1.00 1.34 C ATOM 744 CG TYR A 50 6.734 -2.853 -2.080 1.00 1.31 C ATOM 745 CD1 TYR A 50 6.815 -4.237 -2.335 1.00 2.46 C ATOM 746 CD2 TYR A 50 7.796 -2.219 -1.404 1.00 2.37 C ATOM 747 CE1 TYR A 50 7.949 -4.972 -1.941 1.00 2.83 C ATOM 748 CE2 TYR A 50 8.922 -2.952 -0.988 1.00 3.06 C ATOM 749 CZ TYR A 50 9.006 -4.331 -1.262 1.00 2.72 C ATOM 750 OH TYR A 50 10.088 -5.042 -0.848 1.00 3.57 O ATOM 0 H TYR A 50 4.480 -3.832 -3.726 1.00 0.91 H new ATOM 0 HA TYR A 50 4.661 -1.084 -4.277 1.00 1.15 H new ATOM 0 HB2 TYR A 50 5.631 -1.027 -2.133 1.00 1.34 H new ATOM 0 HB3 TYR A 50 4.635 -2.467 -2.065 1.00 1.34 H new ATOM 0 HD1 TYR A 50 6.000 -4.738 -2.837 1.00 2.46 H new ATOM 0 HD2 TYR A 50 7.745 -1.159 -1.203 1.00 2.37 H new ATOM 0 HE1 TYR A 50 8.010 -6.028 -2.159 1.00 2.83 H new ATOM 0 HE2 TYR A 50 9.723 -2.457 -0.458 1.00 3.06 H new ATOM 0 HH TYR A 50 10.720 -4.443 -0.399 1.00 3.57 H new ATOM 760 N ALA A 51 7.321 -0.614 -4.443 1.00 1.46 N ATOM 761 CA ALA A 51 8.508 -0.137 -5.155 1.00 2.05 C ATOM 762 C ALA A 51 9.616 -1.193 -5.314 1.00 2.14 C ATOM 763 O ALA A 51 9.746 -2.124 -4.518 1.00 2.42 O ATOM 764 CB ALA A 51 9.078 1.091 -4.445 1.00 2.73 C ATOM 0 H ALA A 51 7.086 -0.047 -3.628 1.00 1.46 H new ATOM 0 HA ALA A 51 8.173 0.111 -6.162 1.00 2.05 H new ATOM 0 HB1 ALA A 51 9.961 1.442 -4.978 1.00 2.73 H new ATOM 0 HB2 ALA A 51 8.327 1.881 -4.426 1.00 2.73 H new ATOM 0 HB3 ALA A 51 9.352 0.826 -3.424 1.00 2.73 H new ATOM 770 N GLY A 52 10.478 -1.002 -6.315 1.00 3.07 N ATOM 771 CA GLY A 52 11.521 -1.954 -6.709 1.00 3.92 C ATOM 772 C GLY A 52 12.676 -2.196 -5.727 1.00 4.09 C ATOM 773 O GLY A 52 13.604 -2.942 -6.050 1.00 4.89 O ATOM 0 H GLY A 52 10.470 -0.159 -6.889 1.00 3.07 H new ATOM 0 HA2 GLY A 52 11.042 -2.913 -6.906 1.00 3.92 H new ATOM 0 HA3 GLY A 52 11.949 -1.612 -7.651 1.00 3.92 H new ATOM 777 N LYS A 53 12.637 -1.577 -4.545 1.00 3.98 N ATOM 778 CA LYS A 53 13.544 -1.753 -3.408 1.00 4.73 C ATOM 779 C LYS A 53 13.872 -3.229 -3.151 1.00 5.78 C ATOM 780 O LYS A 53 12.974 -4.041 -2.903 1.00 6.33 O ATOM 781 CB LYS A 53 12.933 -1.127 -2.137 1.00 4.78 C ATOM 782 CG LYS A 53 12.903 0.412 -2.144 1.00 4.56 C ATOM 783 CD LYS A 53 14.307 1.034 -2.142 1.00 5.33 C ATOM 784 CE LYS A 53 14.251 2.553 -1.934 1.00 5.89 C ATOM 785 NZ LYS A 53 15.565 3.196 -2.162 1.00 7.23 N ATOM 0 H LYS A 53 11.915 -0.886 -4.342 1.00 3.98 H new ATOM 0 HA LYS A 53 14.476 -1.245 -3.658 1.00 4.73 H new ATOM 0 HB2 LYS A 53 11.916 -1.499 -2.016 1.00 4.78 H new ATOM 0 HB3 LYS A 53 13.501 -1.464 -1.270 1.00 4.78 H new ATOM 0 HG2 LYS A 53 12.359 0.756 -3.024 1.00 4.56 H new ATOM 0 HG3 LYS A 53 12.353 0.764 -1.271 1.00 4.56 H new ATOM 0 HD2 LYS A 53 14.906 0.580 -1.352 1.00 5.33 H new ATOM 0 HD3 LYS A 53 14.805 0.814 -3.086 1.00 5.33 H new ATOM 0 HE2 LYS A 53 13.515 2.984 -2.612 1.00 5.89 H new ATOM 0 HE3 LYS A 53 13.914 2.767 -0.920 1.00 5.89 H new ATOM 0 HZ1 LYS A 53 15.481 4.221 -2.011 1.00 7.23 H new ATOM 0 HZ2 LYS A 53 16.263 2.804 -1.498 1.00 7.23 H new ATOM 0 HZ3 LYS A 53 15.876 3.015 -3.138 1.00 7.23 H new ATOM 799 N ALA A 54 15.180 -3.486 -3.184 1.00 6.48 N ATOM 800 CA ALA A 54 15.928 -4.725 -2.895 1.00 7.69 C ATOM 801 C ALA A 54 15.609 -5.972 -3.744 1.00 9.04 C ATOM 802 O ALA A 54 14.430 -6.342 -3.943 1.00 9.59 O ATOM 803 CB ALA A 54 15.909 -4.973 -1.381 1.00 8.46 C ATOM 0 H ALA A 54 15.826 -2.742 -3.446 1.00 6.48 H new ATOM 0 HA ALA A 54 16.948 -4.541 -3.233 1.00 7.69 H new ATOM 0 HB1 ALA A 54 16.459 -5.887 -1.155 1.00 8.46 H new ATOM 0 HB2 ALA A 54 16.376 -4.132 -0.869 1.00 8.46 H new ATOM 0 HB3 ALA A 54 14.878 -5.077 -1.042 1.00 8.46 H new TER 809 ALA A 54 HETATM 810 FE1 SF4 A 101 0.578 1.178 -2.113 1.00 0.49 FE HETATM 811 FE2 SF4 A 101 3.089 0.677 -1.352 1.00 0.55 FE HETATM 812 FE3 SF4 A 101 0.980 0.065 0.065 1.00 0.39 FE HETATM 813 FE4 SF4 A 101 1.579 -1.186 -1.823 1.00 0.35 FE HETATM 814 S1 SF4 A 101 2.887 -1.121 -0.065 1.00 0.37 S HETATM 815 S2 SF4 A 101 -0.506 -0.648 -1.291 1.00 0.42 S HETATM 816 S3 SF4 A 101 2.310 0.279 -3.343 1.00 0.50 S HETATM 817 S4 SF4 A 101 1.578 2.195 -0.507 1.00 0.72 S