USER MOD reduce.3.24.130724 H: found=0, std=0, add=420, rem=0, adj=15 USER MOD reduce.3.24.130724 removed 418 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 37 THR OG1 : rot 180:sc= 0.00708 USER MOD Set 1.2: A 41 ASN : amide:sc= -3.05 K(o=-3,f=-3.9) USER MOD Set 2.1: A 33 ASN : amide:sc= -1.5 K(o=-1.5,f=-2.4!) USER MOD Set 2.2: A 34 LYS NZ :NH3+ -136:sc= 0.0168 (180deg=0) USER MOD Set 3.1: A 18 ASN : amide:sc= 0.346 X(o=1.3,f=1.5) USER MOD Set 3.2: A 24 THR OG1 : rot -154:sc= 0.999 USER MOD Single : A 1 ALA N :NH3+ 170:sc= -0.0352 (180deg=-0.255) USER MOD Single : A 2 LYS NZ :NH3+ -141:sc= 0 (180deg=-0.528) USER MOD Single : A 3 TYR OH : rot 180:sc= -0.0877 USER MOD Single : A 4 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 LYS NZ :NH3+ -135:sc= -0.335 (180deg=-1.3!) USER MOD Single : A 8 THR OG1 : rot 180:sc= 0 USER MOD Single : A 9 LYS NZ :NH3+ -167:sc= -0.08 (180deg=-0.448) USER MOD Single : A 10 SER OG : rot 180:sc= 0 USER MOD Single : A 11 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.0398 X(o=-0.04,f=0) USER MOD Single : A 15 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 TYR OH : rot 180:sc= 0 USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 22 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 30 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 35 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 ASN : amide:sc= 1.11 K(o=1.1,f=-0.055) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 THR OG1 : rot 180:sc= -0.804 USER MOD Single : A 47 THR OG1 : rot 180:sc= 0.0576 USER MOD Single : A 48 TYR OH : rot 180:sc= 0 USER MOD Single : A 49 ASN : amide:sc= -0.0282 K(o=-0.028,f=-0.68) USER MOD Single : A 50 ASN : amide:sc= -0.189 X(o=-0.19,f=-0.17) USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.329 0.000 0.000 1.00 0.00 N ATOM 2 CA ALA A 1 2.093 -0.001 -1.241 1.00 71.14 C ATOM 3 C ALA A 1 2.014 -1.358 -1.933 1.00 43.22 C ATOM 4 O ALA A 1 2.905 -1.729 -2.697 1.00 62.44 O ATOM 5 CB ALA A 1 3.543 0.372 -0.969 1.00 72.52 C ATOM 0 H1 ALA A 1 1.534 0.869 0.533 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.313 -0.041 -0.218 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.594 -0.827 0.572 1.00 0.00 H new ATOM 0 HA ALA A 1 1.657 0.743 -1.908 1.00 71.14 H new ATOM 0 HB1 ALA A 1 4.102 0.367 -1.905 1.00 72.52 H new ATOM 0 HB2 ALA A 1 3.586 1.367 -0.526 1.00 72.52 H new ATOM 0 HB3 ALA A 1 3.982 -0.351 -0.281 1.00 72.52 H new ATOM 11 N LYS A 2 0.943 -2.095 -1.660 1.00 10.20 N ATOM 12 CA LYS A 2 0.747 -3.411 -2.256 1.00 52.11 C ATOM 13 C LYS A 2 -0.450 -3.407 -3.202 1.00 12.14 C ATOM 14 O LYS A 2 -1.588 -3.201 -2.778 1.00 4.13 O ATOM 15 CB LYS A 2 0.544 -4.463 -1.164 1.00 32.23 C ATOM 16 CG LYS A 2 1.775 -5.314 -0.903 1.00 35.14 C ATOM 17 CD LYS A 2 1.828 -6.516 -1.830 1.00 65.24 C ATOM 18 CE LYS A 2 0.905 -7.628 -1.357 1.00 13.23 C ATOM 19 NZ LYS A 2 1.514 -8.973 -1.546 1.00 32.51 N ATOM 0 H LYS A 2 0.197 -1.803 -1.029 1.00 10.20 H new ATOM 0 HA LYS A 2 1.640 -3.659 -2.829 1.00 52.11 H new ATOM 0 HB2 LYS A 2 0.255 -3.964 -0.239 1.00 32.23 H new ATOM 0 HB3 LYS A 2 -0.284 -5.113 -1.447 1.00 32.23 H new ATOM 0 HG2 LYS A 2 2.672 -4.709 -1.038 1.00 35.14 H new ATOM 0 HG3 LYS A 2 1.772 -5.652 0.133 1.00 35.14 H new ATOM 0 HD2 LYS A 2 1.546 -6.212 -2.838 1.00 65.24 H new ATOM 0 HD3 LYS A 2 2.851 -6.889 -1.885 1.00 65.24 H new ATOM 0 HE2 LYS A 2 0.670 -7.481 -0.303 1.00 13.23 H new ATOM 0 HE3 LYS A 2 -0.036 -7.576 -1.904 1.00 13.23 H new ATOM 0 HZ1 LYS A 2 0.784 -9.644 -1.860 1.00 32.51 H new ATOM 0 HZ2 LYS A 2 2.264 -8.917 -2.264 1.00 32.51 H new ATOM 0 HZ3 LYS A 2 1.921 -9.300 -0.646 1.00 32.51 H new ATOM 33 N TYR A 3 -0.187 -3.637 -4.483 1.00 63.10 N ATOM 34 CA TYR A 3 -1.242 -3.659 -5.488 1.00 74.14 C ATOM 35 C TYR A 3 -1.407 -5.058 -6.075 1.00 42.33 C ATOM 36 O TYR A 3 -0.428 -5.711 -6.439 1.00 54.05 O ATOM 37 CB TYR A 3 -0.934 -2.659 -6.604 1.00 11.11 C ATOM 38 CG TYR A 3 -0.994 -1.216 -6.157 1.00 3.33 C ATOM 39 CD1 TYR A 3 -2.187 -0.650 -5.725 1.00 21.11 C ATOM 40 CD2 TYR A 3 0.144 -0.418 -6.165 1.00 61.11 C ATOM 41 CE1 TYR A 3 -2.246 0.668 -5.316 1.00 42.12 C ATOM 42 CE2 TYR A 3 0.095 0.901 -5.757 1.00 32.22 C ATOM 43 CZ TYR A 3 -1.102 1.439 -5.334 1.00 14.43 C ATOM 44 OH TYR A 3 -1.157 2.753 -4.926 1.00 63.51 O ATOM 0 H TYR A 3 0.749 -3.811 -4.850 1.00 63.10 H new ATOM 0 HA TYR A 3 -2.176 -3.376 -5.003 1.00 74.14 H new ATOM 0 HB2 TYR A 3 0.059 -2.866 -7.002 1.00 11.11 H new ATOM 0 HB3 TYR A 3 -1.642 -2.808 -7.419 1.00 11.11 H new ATOM 0 HD1 TYR A 3 -3.084 -1.251 -5.709 1.00 21.11 H new ATOM 0 HD2 TYR A 3 1.083 -0.836 -6.496 1.00 61.11 H new ATOM 0 HE1 TYR A 3 -3.182 1.092 -4.984 1.00 42.12 H new ATOM 0 HE2 TYR A 3 0.989 1.507 -5.769 1.00 32.22 H new ATOM 0 HH TYR A 3 -0.266 3.156 -4.998 1.00 63.51 H new ATOM 54 N THR A 4 -2.653 -5.512 -6.165 1.00 30.12 N ATOM 55 CA THR A 4 -2.948 -6.833 -6.706 1.00 50.44 C ATOM 56 C THR A 4 -3.493 -6.735 -8.127 1.00 21.12 C ATOM 57 O THR A 4 -4.419 -5.971 -8.396 1.00 20.33 O ATOM 58 CB THR A 4 -3.966 -7.585 -5.829 1.00 22.32 C ATOM 59 OG1 THR A 4 -4.252 -8.867 -6.400 1.00 53.41 O ATOM 60 CG2 THR A 4 -5.254 -6.788 -5.688 1.00 45.44 C ATOM 0 H THR A 4 -3.474 -4.984 -5.870 1.00 30.12 H new ATOM 0 HA THR A 4 -2.010 -7.387 -6.716 1.00 50.44 H new ATOM 0 HB THR A 4 -3.530 -7.718 -4.839 1.00 22.32 H new ATOM 0 HG1 THR A 4 -4.899 -9.340 -5.835 1.00 53.41 H new ATOM 0 HG21 THR A 4 -5.957 -7.340 -5.064 1.00 45.44 H new ATOM 0 HG22 THR A 4 -5.037 -5.825 -5.226 1.00 45.44 H new ATOM 0 HG23 THR A 4 -5.692 -6.627 -6.673 1.00 45.44 H new ATOM 68 N GLY A 5 -2.912 -7.515 -9.034 1.00 20.14 N ATOM 69 CA GLY A 5 -3.354 -7.501 -10.416 1.00 24.51 C ATOM 70 C GLY A 5 -3.410 -8.890 -11.020 1.00 73.51 C ATOM 71 O GLY A 5 -2.788 -9.823 -10.512 1.00 21.23 O ATOM 0 H GLY A 5 -2.144 -8.156 -8.836 1.00 20.14 H new ATOM 0 HA2 GLY A 5 -4.341 -7.043 -10.474 1.00 24.51 H new ATOM 0 HA3 GLY A 5 -2.679 -6.879 -11.004 1.00 24.51 H new ATOM 75 N LYS A 6 -4.160 -9.031 -12.108 1.00 52.50 N ATOM 76 CA LYS A 6 -4.297 -10.316 -12.783 1.00 54.41 C ATOM 77 C LYS A 6 -3.722 -10.253 -14.194 1.00 41.03 C ATOM 78 O LYS A 6 -3.861 -9.245 -14.888 1.00 72.45 O ATOM 79 CB LYS A 6 -5.769 -10.731 -12.839 1.00 52.01 C ATOM 80 CG LYS A 6 -6.437 -10.788 -11.476 1.00 73.12 C ATOM 81 CD LYS A 6 -7.543 -9.754 -11.354 1.00 14.54 C ATOM 82 CE LYS A 6 -8.702 -10.063 -12.289 1.00 51.22 C ATOM 83 NZ LYS A 6 -8.701 -9.176 -13.486 1.00 22.14 N ATOM 0 H LYS A 6 -4.683 -8.270 -12.541 1.00 52.50 H new ATOM 0 HA LYS A 6 -3.737 -11.059 -12.214 1.00 54.41 H new ATOM 0 HB2 LYS A 6 -6.312 -10.029 -13.471 1.00 52.01 H new ATOM 0 HB3 LYS A 6 -5.844 -11.710 -13.312 1.00 52.01 H new ATOM 0 HG2 LYS A 6 -6.849 -11.784 -11.313 1.00 73.12 H new ATOM 0 HG3 LYS A 6 -5.693 -10.620 -10.698 1.00 73.12 H new ATOM 0 HD2 LYS A 6 -7.902 -9.724 -10.325 1.00 14.54 H new ATOM 0 HD3 LYS A 6 -7.145 -8.765 -11.581 1.00 14.54 H new ATOM 0 HE2 LYS A 6 -8.644 -11.104 -12.608 1.00 51.22 H new ATOM 0 HE3 LYS A 6 -9.643 -9.947 -11.752 1.00 51.22 H new ATOM 0 HZ1 LYS A 6 -9.666 -8.829 -13.662 1.00 22.14 H new ATOM 0 HZ2 LYS A 6 -8.068 -8.368 -13.319 1.00 22.14 H new ATOM 0 HZ3 LYS A 6 -8.369 -9.711 -14.314 1.00 22.14 H new ATOM 97 N CYS A 7 -3.076 -11.336 -14.614 1.00 12.03 N ATOM 98 CA CYS A 7 -2.480 -11.405 -15.942 1.00 74.14 C ATOM 99 C CYS A 7 -2.994 -12.623 -16.706 1.00 44.40 C ATOM 100 O CYS A 7 -3.586 -13.531 -16.123 1.00 71.41 O ATOM 101 CB CYS A 7 -0.955 -11.461 -15.838 1.00 50.30 C ATOM 102 SG CYS A 7 -0.293 -13.124 -15.503 1.00 22.41 S ATOM 0 H CYS A 7 -2.952 -12.179 -14.053 1.00 12.03 H new ATOM 0 HA CYS A 7 -2.767 -10.507 -16.489 1.00 74.14 H new ATOM 0 HB2 CYS A 7 -0.524 -11.091 -16.768 1.00 50.30 H new ATOM 0 HB3 CYS A 7 -0.631 -10.786 -15.046 1.00 50.30 H new ATOM 107 N THR A 8 -2.762 -12.634 -18.015 1.00 62.21 N ATOM 108 CA THR A 8 -3.201 -13.738 -18.859 1.00 63.22 C ATOM 109 C THR A 8 -2.011 -14.464 -19.478 1.00 53.41 C ATOM 110 O THR A 8 -0.957 -13.869 -19.704 1.00 30.21 O ATOM 111 CB THR A 8 -4.132 -13.249 -19.985 1.00 24.22 C ATOM 112 OG1 THR A 8 -4.133 -11.818 -20.032 1.00 71.12 O ATOM 113 CG2 THR A 8 -5.550 -13.756 -19.772 1.00 71.13 C ATOM 0 H THR A 8 -2.273 -11.891 -18.513 1.00 62.21 H new ATOM 0 HA THR A 8 -3.750 -14.427 -18.217 1.00 63.22 H new ATOM 0 HB THR A 8 -3.761 -13.643 -20.931 1.00 24.22 H new ATOM 0 HG1 THR A 8 -4.726 -11.515 -20.751 1.00 71.12 H new ATOM 0 HG21 THR A 8 -6.189 -13.398 -20.579 1.00 71.13 H new ATOM 0 HG22 THR A 8 -5.550 -14.846 -19.765 1.00 71.13 H new ATOM 0 HG23 THR A 8 -5.929 -13.388 -18.819 1.00 71.13 H new ATOM 121 N LYS A 9 -2.187 -15.752 -19.752 1.00 11.14 N ATOM 122 CA LYS A 9 -1.129 -16.559 -20.347 1.00 20.51 C ATOM 123 C LYS A 9 -0.995 -16.268 -21.838 1.00 54.41 C ATOM 124 O LYS A 9 0.062 -16.485 -22.430 1.00 55.45 O ATOM 125 CB LYS A 9 -1.412 -18.048 -20.131 1.00 55.21 C ATOM 126 CG LYS A 9 -2.509 -18.594 -21.028 1.00 73.45 C ATOM 127 CD LYS A 9 -2.648 -20.101 -20.885 1.00 42.24 C ATOM 128 CE LYS A 9 -1.391 -20.822 -21.347 1.00 70.43 C ATOM 129 NZ LYS A 9 -1.016 -20.448 -22.739 1.00 11.21 N ATOM 0 H LYS A 9 -3.053 -16.260 -19.571 1.00 11.14 H new ATOM 0 HA LYS A 9 -0.190 -16.299 -19.858 1.00 20.51 H new ATOM 0 HB2 LYS A 9 -0.496 -18.613 -20.306 1.00 55.21 H new ATOM 0 HB3 LYS A 9 -1.692 -18.209 -19.090 1.00 55.21 H new ATOM 0 HG2 LYS A 9 -3.456 -18.115 -20.779 1.00 73.45 H new ATOM 0 HG3 LYS A 9 -2.289 -18.345 -22.066 1.00 73.45 H new ATOM 0 HD2 LYS A 9 -2.851 -20.352 -19.844 1.00 42.24 H new ATOM 0 HD3 LYS A 9 -3.502 -20.446 -21.468 1.00 42.24 H new ATOM 0 HE2 LYS A 9 -0.568 -20.585 -20.673 1.00 70.43 H new ATOM 0 HE3 LYS A 9 -1.549 -21.899 -21.290 1.00 70.43 H new ATOM 0 HZ1 LYS A 9 -0.298 -21.111 -23.095 1.00 11.21 H new ATOM 0 HZ2 LYS A 9 -1.858 -20.489 -23.348 1.00 11.21 H new ATOM 0 HZ3 LYS A 9 -0.630 -19.482 -22.747 1.00 11.21 H new ATOM 143 N SER A 10 -2.073 -15.773 -22.439 1.00 32.14 N ATOM 144 CA SER A 10 -2.077 -15.454 -23.861 1.00 44.54 C ATOM 145 C SER A 10 -1.456 -14.082 -24.112 1.00 34.34 C ATOM 146 O SER A 10 -0.617 -13.919 -24.997 1.00 61.43 O ATOM 147 CB SER A 10 -3.504 -15.488 -24.410 1.00 14.10 C ATOM 148 OG SER A 10 -3.702 -16.615 -25.246 1.00 54.21 O ATOM 0 H SER A 10 -2.955 -15.584 -21.962 1.00 32.14 H new ATOM 0 HA SER A 10 -1.479 -16.205 -24.378 1.00 44.54 H new ATOM 0 HB2 SER A 10 -4.214 -15.515 -23.584 1.00 14.10 H new ATOM 0 HB3 SER A 10 -3.703 -14.575 -24.972 1.00 14.10 H new ATOM 0 HG SER A 10 -4.622 -16.615 -25.583 1.00 54.21 H new ATOM 154 N LYS A 11 -1.876 -13.098 -23.325 1.00 13.45 N ATOM 155 CA LYS A 11 -1.363 -11.739 -23.458 1.00 30.35 C ATOM 156 C LYS A 11 -0.113 -11.544 -22.606 1.00 21.24 C ATOM 157 O LYS A 11 0.628 -10.579 -22.787 1.00 22.25 O ATOM 158 CB LYS A 11 -2.434 -10.725 -23.050 1.00 72.20 C ATOM 159 CG LYS A 11 -3.775 -10.951 -23.728 1.00 3.14 C ATOM 160 CD LYS A 11 -4.745 -9.819 -23.434 1.00 74.42 C ATOM 161 CE LYS A 11 -5.871 -9.772 -24.456 1.00 40.52 C ATOM 162 NZ LYS A 11 -7.183 -10.138 -23.854 1.00 63.31 N ATOM 0 H LYS A 11 -2.571 -13.216 -22.588 1.00 13.45 H new ATOM 0 HA LYS A 11 -1.098 -11.578 -24.503 1.00 30.35 H new ATOM 0 HB2 LYS A 11 -2.571 -10.768 -21.969 1.00 72.20 H new ATOM 0 HB3 LYS A 11 -2.081 -9.721 -23.287 1.00 72.20 H new ATOM 0 HG2 LYS A 11 -3.630 -11.037 -24.805 1.00 3.14 H new ATOM 0 HG3 LYS A 11 -4.201 -11.895 -23.388 1.00 3.14 H new ATOM 0 HD2 LYS A 11 -5.163 -9.947 -22.436 1.00 74.42 H new ATOM 0 HD3 LYS A 11 -4.210 -8.869 -23.436 1.00 74.42 H new ATOM 0 HE2 LYS A 11 -5.934 -8.770 -24.881 1.00 40.52 H new ATOM 0 HE3 LYS A 11 -5.645 -10.453 -25.276 1.00 40.52 H new ATOM 0 HZ1 LYS A 11 -7.924 -10.094 -24.583 1.00 63.31 H new ATOM 0 HZ2 LYS A 11 -7.132 -11.103 -23.470 1.00 63.31 H new ATOM 0 HZ3 LYS A 11 -7.411 -9.473 -23.088 1.00 63.31 H new ATOM 176 N ASN A 12 0.115 -12.468 -21.677 1.00 43.25 N ATOM 177 CA ASN A 12 1.277 -12.397 -20.798 1.00 73.23 C ATOM 178 C ASN A 12 1.417 -11.004 -20.193 1.00 41.43 C ATOM 179 O ASN A 12 2.527 -10.527 -19.960 1.00 43.01 O ATOM 180 CB ASN A 12 2.548 -12.762 -21.568 1.00 11.32 C ATOM 181 CG ASN A 12 3.341 -13.860 -20.886 1.00 44.25 C ATOM 182 OD1 ASN A 12 2.943 -15.025 -20.894 1.00 44.22 O ATOM 183 ND2 ASN A 12 4.471 -13.492 -20.292 1.00 54.13 N ATOM 0 H ASN A 12 -0.489 -13.274 -21.514 1.00 43.25 H new ATOM 0 HA ASN A 12 1.133 -13.112 -19.988 1.00 73.23 H new ATOM 0 HB2 ASN A 12 2.280 -13.082 -22.575 1.00 11.32 H new ATOM 0 HB3 ASN A 12 3.174 -11.876 -21.671 1.00 11.32 H new ATOM 0 HD21 ASN A 12 5.047 -14.187 -19.817 1.00 54.13 H new ATOM 0 HD22 ASN A 12 4.762 -12.515 -20.311 1.00 54.13 H new ATOM 190 N GLU A 13 0.283 -10.357 -19.941 1.00 43.34 N ATOM 191 CA GLU A 13 0.281 -9.018 -19.364 1.00 13.22 C ATOM 192 C GLU A 13 -0.632 -8.954 -18.142 1.00 62.13 C ATOM 193 O GLU A 13 -1.741 -9.488 -18.153 1.00 73.14 O ATOM 194 CB GLU A 13 -0.169 -7.990 -20.404 1.00 73.23 C ATOM 195 CG GLU A 13 -0.046 -6.551 -19.932 1.00 34.44 C ATOM 196 CD GLU A 13 -0.967 -5.610 -20.684 1.00 3.35 C ATOM 197 OE1 GLU A 13 -2.189 -5.865 -20.702 1.00 51.02 O ATOM 198 OE2 GLU A 13 -0.465 -4.618 -21.253 1.00 71.22 O ATOM 0 H GLU A 13 -0.645 -10.738 -20.127 1.00 43.34 H new ATOM 0 HA GLU A 13 1.298 -8.784 -19.050 1.00 13.22 H new ATOM 0 HB2 GLU A 13 0.424 -8.118 -21.309 1.00 73.23 H new ATOM 0 HB3 GLU A 13 -1.207 -8.188 -20.672 1.00 73.23 H new ATOM 0 HG2 GLU A 13 -0.273 -6.501 -18.867 1.00 34.44 H new ATOM 0 HG3 GLU A 13 0.985 -6.219 -20.054 1.00 34.44 H new ATOM 205 N CYS A 14 -0.156 -8.298 -17.089 1.00 51.34 N ATOM 206 CA CYS A 14 -0.927 -8.164 -15.859 1.00 45.10 C ATOM 207 C CYS A 14 -1.667 -6.830 -15.823 1.00 73.24 C ATOM 208 O CYS A 14 -1.353 -5.912 -16.581 1.00 3.24 O ATOM 209 CB CYS A 14 -0.007 -8.282 -14.642 1.00 13.13 C ATOM 210 SG CYS A 14 -0.848 -8.848 -13.128 1.00 4.44 S ATOM 0 H CYS A 14 0.760 -7.851 -17.063 1.00 51.34 H new ATOM 0 HA CYS A 14 -1.663 -8.968 -15.831 1.00 45.10 H new ATOM 0 HB2 CYS A 14 0.801 -8.974 -14.877 1.00 13.13 H new ATOM 0 HB3 CYS A 14 0.450 -7.311 -14.450 1.00 13.13 H new ATOM 215 N LYS A 15 -2.653 -6.731 -14.938 1.00 72.02 N ATOM 216 CA LYS A 15 -3.439 -5.510 -14.801 1.00 30.50 C ATOM 217 C LYS A 15 -3.833 -5.278 -13.346 1.00 12.21 C ATOM 218 O LYS A 15 -4.469 -6.128 -12.721 1.00 44.34 O ATOM 219 CB LYS A 15 -4.693 -5.586 -15.674 1.00 74.14 C ATOM 220 CG LYS A 15 -5.567 -4.346 -15.593 1.00 61.20 C ATOM 221 CD LYS A 15 -6.691 -4.521 -14.586 1.00 21.25 C ATOM 222 CE LYS A 15 -7.707 -5.551 -15.057 1.00 5.42 C ATOM 223 NZ LYS A 15 -9.094 -5.010 -15.037 1.00 31.21 N ATOM 0 H LYS A 15 -2.927 -7.482 -14.304 1.00 72.02 H new ATOM 0 HA LYS A 15 -2.824 -4.672 -15.131 1.00 30.50 H new ATOM 0 HB2 LYS A 15 -4.395 -5.743 -16.711 1.00 74.14 H new ATOM 0 HB3 LYS A 15 -5.281 -6.454 -15.376 1.00 74.14 H new ATOM 0 HG2 LYS A 15 -4.957 -3.487 -15.313 1.00 61.20 H new ATOM 0 HG3 LYS A 15 -5.988 -4.131 -16.575 1.00 61.20 H new ATOM 0 HD2 LYS A 15 -6.276 -4.830 -13.626 1.00 21.25 H new ATOM 0 HD3 LYS A 15 -7.189 -3.565 -14.425 1.00 21.25 H new ATOM 0 HE2 LYS A 15 -7.457 -5.872 -16.068 1.00 5.42 H new ATOM 0 HE3 LYS A 15 -7.652 -6.433 -14.420 1.00 5.42 H new ATOM 0 HZ1 LYS A 15 -9.757 -5.742 -15.365 1.00 31.21 H new ATOM 0 HZ2 LYS A 15 -9.342 -4.727 -14.068 1.00 31.21 H new ATOM 0 HZ3 LYS A 15 -9.153 -4.183 -15.665 1.00 31.21 H new ATOM 237 N TYR A 16 -3.454 -4.122 -12.813 1.00 2.03 N ATOM 238 CA TYR A 16 -3.767 -3.778 -11.431 1.00 30.32 C ATOM 239 C TYR A 16 -4.220 -2.326 -11.320 1.00 11.21 C ATOM 240 O TYR A 16 -4.011 -1.526 -12.232 1.00 41.21 O ATOM 241 CB TYR A 16 -2.549 -4.014 -10.536 1.00 31.11 C ATOM 242 CG TYR A 16 -1.443 -3.003 -10.740 1.00 31.41 C ATOM 243 CD1 TYR A 16 -0.525 -3.148 -11.773 1.00 30.21 C ATOM 244 CD2 TYR A 16 -1.315 -1.904 -9.900 1.00 35.55 C ATOM 245 CE1 TYR A 16 0.488 -2.228 -11.963 1.00 14.22 C ATOM 246 CE2 TYR A 16 -0.307 -0.978 -10.083 1.00 31.31 C ATOM 247 CZ TYR A 16 0.592 -1.144 -11.116 1.00 20.44 C ATOM 248 OH TYR A 16 1.599 -0.225 -11.301 1.00 11.13 O ATOM 0 H TYR A 16 -2.929 -3.407 -13.317 1.00 2.03 H new ATOM 0 HA TYR A 16 -4.583 -4.420 -11.100 1.00 30.32 H new ATOM 0 HB2 TYR A 16 -2.865 -3.989 -9.493 1.00 31.11 H new ATOM 0 HB3 TYR A 16 -2.157 -5.013 -10.727 1.00 31.11 H new ATOM 0 HD1 TYR A 16 -0.605 -3.995 -12.439 1.00 30.21 H new ATOM 0 HD2 TYR A 16 -2.016 -1.771 -9.089 1.00 35.55 H new ATOM 0 HE1 TYR A 16 1.194 -2.357 -12.770 1.00 14.22 H new ATOM 0 HE2 TYR A 16 -0.223 -0.129 -9.421 1.00 31.31 H new ATOM 0 HH TYR A 16 1.530 0.477 -10.621 1.00 11.13 H new ATOM 258 N LYS A 17 -4.842 -1.991 -10.194 1.00 72.34 N ATOM 259 CA LYS A 17 -5.324 -0.635 -9.960 1.00 74.40 C ATOM 260 C LYS A 17 -4.412 0.106 -8.988 1.00 35.13 C ATOM 261 O LYS A 17 -4.051 -0.421 -7.937 1.00 22.42 O ATOM 262 CB LYS A 17 -6.753 -0.668 -9.412 1.00 40.21 C ATOM 263 CG LYS A 17 -7.820 -0.645 -10.493 1.00 63.52 C ATOM 264 CD LYS A 17 -9.204 -0.884 -9.915 1.00 75.52 C ATOM 265 CE LYS A 17 -10.295 -0.531 -10.915 1.00 45.13 C ATOM 266 NZ LYS A 17 -11.560 -0.133 -10.239 1.00 32.52 N ATOM 0 H LYS A 17 -5.024 -2.641 -9.429 1.00 72.34 H new ATOM 0 HA LYS A 17 -5.318 -0.104 -10.912 1.00 74.40 H new ATOM 0 HB2 LYS A 17 -6.880 -1.565 -8.807 1.00 40.21 H new ATOM 0 HB3 LYS A 17 -6.899 0.186 -8.751 1.00 40.21 H new ATOM 0 HG2 LYS A 17 -7.800 0.317 -11.005 1.00 63.52 H new ATOM 0 HG3 LYS A 17 -7.600 -1.408 -11.239 1.00 63.52 H new ATOM 0 HD2 LYS A 17 -9.302 -1.929 -9.623 1.00 75.52 H new ATOM 0 HD3 LYS A 17 -9.330 -0.287 -9.012 1.00 75.52 H new ATOM 0 HE2 LYS A 17 -9.953 0.284 -11.553 1.00 45.13 H new ATOM 0 HE3 LYS A 17 -10.484 -1.386 -11.564 1.00 45.13 H new ATOM 0 HZ1 LYS A 17 -12.278 0.100 -10.955 1.00 32.52 H new ATOM 0 HZ2 LYS A 17 -11.901 -0.919 -9.650 1.00 32.52 H new ATOM 0 HZ3 LYS A 17 -11.386 0.699 -9.640 1.00 32.52 H new ATOM 280 N ASN A 18 -4.046 1.332 -9.345 1.00 43.35 N ATOM 281 CA ASN A 18 -3.177 2.146 -8.504 1.00 4.45 C ATOM 282 C ASN A 18 -3.997 3.062 -7.600 1.00 42.42 C ATOM 283 O ASN A 18 -5.222 2.954 -7.537 1.00 5.21 O ATOM 284 CB ASN A 18 -2.229 2.980 -9.368 1.00 61.14 C ATOM 285 CG ASN A 18 -2.135 2.460 -10.790 1.00 30.42 C ATOM 286 OD1 ASN A 18 -1.381 1.529 -11.073 1.00 61.24 O ATOM 287 ND2 ASN A 18 -2.903 3.060 -11.691 1.00 41.44 N ATOM 0 H ASN A 18 -4.338 1.784 -10.212 1.00 43.35 H new ATOM 0 HA ASN A 18 -2.590 1.475 -7.877 1.00 4.45 H new ATOM 0 HB2 ASN A 18 -2.572 4.015 -9.384 1.00 61.14 H new ATOM 0 HB3 ASN A 18 -1.236 2.980 -8.918 1.00 61.14 H new ATOM 0 HD21 ASN A 18 -2.883 2.753 -12.664 1.00 41.44 H new ATOM 0 HD22 ASN A 18 -3.513 3.828 -11.411 1.00 41.44 H new ATOM 294 N ASP A 19 -3.313 3.964 -6.904 1.00 33.21 N ATOM 295 CA ASP A 19 -3.978 4.900 -6.005 1.00 41.31 C ATOM 296 C ASP A 19 -4.871 5.861 -6.785 1.00 22.24 C ATOM 297 O ASP A 19 -5.719 6.542 -6.208 1.00 64.54 O ATOM 298 CB ASP A 19 -2.944 5.687 -5.198 1.00 21.20 C ATOM 299 CG ASP A 19 -3.521 6.256 -3.917 1.00 3.13 C ATOM 300 OD1 ASP A 19 -4.708 5.993 -3.633 1.00 2.12 O ATOM 301 OD2 ASP A 19 -2.785 6.965 -3.198 1.00 53.32 O ATOM 0 H ASP A 19 -2.299 4.067 -6.945 1.00 33.21 H new ATOM 0 HA ASP A 19 -4.602 4.326 -5.320 1.00 41.31 H new ATOM 0 HB2 ASP A 19 -2.104 5.036 -4.957 1.00 21.20 H new ATOM 0 HB3 ASP A 19 -2.552 6.500 -5.809 1.00 21.20 H new ATOM 306 N ALA A 20 -4.673 5.911 -8.098 1.00 20.32 N ATOM 307 CA ALA A 20 -5.460 6.787 -8.956 1.00 75.22 C ATOM 308 C ALA A 20 -6.862 6.227 -9.174 1.00 70.21 C ATOM 309 O ALA A 20 -7.768 6.942 -9.601 1.00 5.25 O ATOM 310 CB ALA A 20 -4.758 6.989 -10.290 1.00 43.44 C ATOM 0 H ALA A 20 -3.974 5.355 -8.591 1.00 20.32 H new ATOM 0 HA ALA A 20 -5.555 7.752 -8.458 1.00 75.22 H new ATOM 0 HB1 ALA A 20 -5.357 7.645 -10.921 1.00 43.44 H new ATOM 0 HB2 ALA A 20 -3.780 7.441 -10.122 1.00 43.44 H new ATOM 0 HB3 ALA A 20 -4.633 6.026 -10.785 1.00 43.44 H new ATOM 316 N GLY A 21 -7.034 4.942 -8.879 1.00 24.30 N ATOM 317 CA GLY A 21 -8.328 4.308 -9.050 1.00 63.42 C ATOM 318 C GLY A 21 -8.519 3.749 -10.446 1.00 74.12 C ATOM 319 O GLY A 21 -9.464 3.001 -10.700 1.00 23.33 O ATOM 0 H GLY A 21 -6.300 4.329 -8.525 1.00 24.30 H new ATOM 0 HA2 GLY A 21 -8.434 3.504 -8.322 1.00 63.42 H new ATOM 0 HA3 GLY A 21 -9.115 5.033 -8.841 1.00 63.42 H new ATOM 323 N LYS A 22 -7.622 4.114 -11.356 1.00 33.50 N ATOM 324 CA LYS A 22 -7.696 3.645 -12.735 1.00 31.33 C ATOM 325 C LYS A 22 -7.026 2.282 -12.883 1.00 14.24 C ATOM 326 O LYS A 22 -6.149 1.923 -12.097 1.00 71.33 O ATOM 327 CB LYS A 22 -7.034 4.655 -13.675 1.00 32.14 C ATOM 328 CG LYS A 22 -8.025 5.541 -14.410 1.00 63.34 C ATOM 329 CD LYS A 22 -7.361 6.288 -15.555 1.00 11.43 C ATOM 330 CE LYS A 22 -6.401 7.351 -15.043 1.00 41.53 C ATOM 331 NZ LYS A 22 -5.214 7.500 -15.930 1.00 71.14 N ATOM 0 H LYS A 22 -6.835 4.733 -11.163 1.00 33.50 H new ATOM 0 HA LYS A 22 -8.748 3.544 -13.002 1.00 31.33 H new ATOM 0 HB2 LYS A 22 -6.355 5.284 -13.099 1.00 32.14 H new ATOM 0 HB3 LYS A 22 -6.429 4.117 -14.405 1.00 32.14 H new ATOM 0 HG2 LYS A 22 -8.842 4.932 -14.797 1.00 63.34 H new ATOM 0 HG3 LYS A 22 -8.462 6.256 -13.713 1.00 63.34 H new ATOM 0 HD2 LYS A 22 -6.821 5.583 -16.187 1.00 11.43 H new ATOM 0 HD3 LYS A 22 -8.124 6.755 -16.178 1.00 11.43 H new ATOM 0 HE2 LYS A 22 -6.922 8.306 -14.970 1.00 41.53 H new ATOM 0 HE3 LYS A 22 -6.072 7.089 -14.037 1.00 41.53 H new ATOM 0 HZ1 LYS A 22 -4.584 8.234 -15.547 1.00 71.14 H new ATOM 0 HZ2 LYS A 22 -4.702 6.596 -15.980 1.00 71.14 H new ATOM 0 HZ3 LYS A 22 -5.525 7.775 -16.884 1.00 71.14 H new ATOM 345 N ASP A 23 -7.445 1.529 -13.894 1.00 45.41 N ATOM 346 CA ASP A 23 -6.883 0.207 -14.146 1.00 51.44 C ATOM 347 C ASP A 23 -5.659 0.301 -15.052 1.00 21.42 C ATOM 348 O ASP A 23 -5.753 0.739 -16.199 1.00 20.21 O ATOM 349 CB ASP A 23 -7.935 -0.704 -14.782 1.00 5.14 C ATOM 350 CG ASP A 23 -8.637 -0.048 -15.954 1.00 14.43 C ATOM 351 OD1 ASP A 23 -9.615 0.693 -15.720 1.00 2.25 O ATOM 352 OD2 ASP A 23 -8.211 -0.276 -17.105 1.00 44.42 O ATOM 0 H ASP A 23 -8.171 1.811 -14.552 1.00 45.41 H new ATOM 0 HA ASP A 23 -6.574 -0.218 -13.191 1.00 51.44 H new ATOM 0 HB2 ASP A 23 -7.459 -1.625 -15.117 1.00 5.14 H new ATOM 0 HB3 ASP A 23 -8.673 -0.982 -14.030 1.00 5.14 H new ATOM 357 N THR A 24 -4.509 -0.113 -14.529 1.00 30.55 N ATOM 358 CA THR A 24 -3.266 -0.075 -15.288 1.00 2.30 C ATOM 359 C THR A 24 -2.811 -1.479 -15.670 1.00 2.40 C ATOM 360 O THR A 24 -2.796 -2.385 -14.837 1.00 73.43 O ATOM 361 CB THR A 24 -2.143 0.618 -14.493 1.00 30.13 C ATOM 362 OG1 THR A 24 -2.512 1.970 -14.200 1.00 53.11 O ATOM 363 CG2 THR A 24 -0.837 0.601 -15.273 1.00 74.02 C ATOM 0 H THR A 24 -4.413 -0.479 -13.582 1.00 30.55 H new ATOM 0 HA THR A 24 -3.467 0.498 -16.194 1.00 2.30 H new ATOM 0 HB THR A 24 -1.998 0.072 -13.561 1.00 30.13 H new ATOM 0 HG1 THR A 24 -1.704 2.512 -14.084 1.00 53.11 H new ATOM 0 HG21 THR A 24 -0.059 1.096 -14.691 1.00 74.02 H new ATOM 0 HG22 THR A 24 -0.543 -0.430 -15.468 1.00 74.02 H new ATOM 0 HG23 THR A 24 -0.971 1.125 -16.219 1.00 74.02 H new ATOM 371 N PHE A 25 -2.439 -1.652 -16.934 1.00 51.30 N ATOM 372 CA PHE A 25 -1.983 -2.946 -17.426 1.00 74.45 C ATOM 373 C PHE A 25 -0.514 -2.887 -17.832 1.00 63.33 C ATOM 374 O PHE A 25 -0.103 -2.009 -18.591 1.00 53.14 O ATOM 375 CB PHE A 25 -2.835 -3.392 -18.617 1.00 14.31 C ATOM 376 CG PHE A 25 -3.111 -2.292 -19.602 1.00 4.31 C ATOM 377 CD1 PHE A 25 -2.194 -1.988 -20.596 1.00 20.24 C ATOM 378 CD2 PHE A 25 -4.286 -1.561 -19.534 1.00 3.23 C ATOM 379 CE1 PHE A 25 -2.444 -0.977 -21.504 1.00 13.22 C ATOM 380 CE2 PHE A 25 -4.542 -0.549 -20.439 1.00 43.33 C ATOM 381 CZ PHE A 25 -3.619 -0.255 -21.425 1.00 33.42 C ATOM 0 H PHE A 25 -2.445 -0.912 -17.636 1.00 51.30 H new ATOM 0 HA PHE A 25 -2.090 -3.671 -16.619 1.00 74.45 H new ATOM 0 HB2 PHE A 25 -2.328 -4.210 -19.130 1.00 14.31 H new ATOM 0 HB3 PHE A 25 -3.783 -3.785 -18.249 1.00 14.31 H new ATOM 0 HD1 PHE A 25 -1.273 -2.548 -20.662 1.00 20.24 H new ATOM 0 HD2 PHE A 25 -5.010 -1.785 -18.765 1.00 3.23 H new ATOM 0 HE1 PHE A 25 -1.722 -0.752 -22.275 1.00 13.22 H new ATOM 0 HE2 PHE A 25 -5.463 0.012 -20.376 1.00 43.33 H new ATOM 0 HZ PHE A 25 -3.816 0.537 -22.132 1.00 33.42 H new ATOM 391 N ILE A 26 0.273 -3.828 -17.321 1.00 4.34 N ATOM 392 CA ILE A 26 1.697 -3.883 -17.630 1.00 33.33 C ATOM 393 C ILE A 26 2.111 -5.286 -18.060 1.00 64.15 C ATOM 394 O ILE A 26 1.592 -6.282 -17.555 1.00 45.23 O ATOM 395 CB ILE A 26 2.552 -3.455 -16.423 1.00 21.34 C ATOM 396 CG1 ILE A 26 4.006 -3.242 -16.850 1.00 13.31 C ATOM 397 CG2 ILE A 26 2.467 -4.497 -15.317 1.00 71.01 C ATOM 398 CD1 ILE A 26 4.715 -2.163 -16.062 1.00 53.51 C ATOM 0 H ILE A 26 -0.051 -4.562 -16.692 1.00 4.34 H new ATOM 0 HA ILE A 26 1.869 -3.187 -18.451 1.00 33.33 H new ATOM 0 HB ILE A 26 2.164 -2.512 -16.038 1.00 21.34 H new ATOM 0 HG12 ILE A 26 4.550 -4.180 -16.738 1.00 13.31 H new ATOM 0 HG13 ILE A 26 4.031 -2.984 -17.909 1.00 13.31 H new ATOM 0 HG21 ILE A 26 3.077 -4.180 -14.471 1.00 71.01 H new ATOM 0 HG22 ILE A 26 1.430 -4.605 -14.997 1.00 71.01 H new ATOM 0 HG23 ILE A 26 2.833 -5.454 -15.690 1.00 71.01 H new ATOM 0 HD11 ILE A 26 5.741 -2.067 -16.418 1.00 53.51 H new ATOM 0 HD12 ILE A 26 4.194 -1.214 -16.194 1.00 53.51 H new ATOM 0 HD13 ILE A 26 4.722 -2.429 -15.005 1.00 53.51 H new ATOM 410 N LYS A 27 3.052 -5.358 -18.997 1.00 14.24 N ATOM 411 CA LYS A 27 3.540 -6.638 -19.495 1.00 20.25 C ATOM 412 C LYS A 27 4.283 -7.400 -18.401 1.00 50.44 C ATOM 413 O LYS A 27 4.910 -6.799 -17.529 1.00 5.42 O ATOM 414 CB LYS A 27 4.461 -6.423 -20.697 1.00 65.13 C ATOM 415 CG LYS A 27 3.915 -5.434 -21.713 1.00 23.52 C ATOM 416 CD LYS A 27 4.603 -4.084 -21.602 1.00 12.11 C ATOM 417 CE LYS A 27 3.698 -2.957 -22.076 1.00 33.20 C ATOM 418 NZ LYS A 27 4.343 -2.136 -23.137 1.00 65.35 N ATOM 0 H LYS A 27 3.491 -4.544 -19.426 1.00 14.24 H new ATOM 0 HA LYS A 27 2.680 -7.231 -19.806 1.00 20.25 H new ATOM 0 HB2 LYS A 27 5.430 -6.070 -20.343 1.00 65.13 H new ATOM 0 HB3 LYS A 27 4.631 -7.380 -21.190 1.00 65.13 H new ATOM 0 HG2 LYS A 27 4.052 -5.831 -22.719 1.00 23.52 H new ATOM 0 HG3 LYS A 27 2.843 -5.310 -21.562 1.00 23.52 H new ATOM 0 HD2 LYS A 27 4.895 -3.907 -20.567 1.00 12.11 H new ATOM 0 HD3 LYS A 27 5.518 -4.091 -22.194 1.00 12.11 H new ATOM 0 HE2 LYS A 27 2.766 -3.375 -22.457 1.00 33.20 H new ATOM 0 HE3 LYS A 27 3.439 -2.319 -21.231 1.00 33.20 H new ATOM 0 HZ1 LYS A 27 3.694 -1.379 -23.433 1.00 65.35 H new ATOM 0 HZ2 LYS A 27 5.219 -1.716 -22.766 1.00 65.35 H new ATOM 0 HZ3 LYS A 27 4.567 -2.739 -23.954 1.00 65.35 H new ATOM 432 N CYS A 28 4.209 -8.725 -18.455 1.00 62.23 N ATOM 433 CA CYS A 28 4.875 -9.569 -17.471 1.00 23.42 C ATOM 434 C CYS A 28 6.183 -10.125 -18.027 1.00 5.35 C ATOM 435 O CYS A 28 6.414 -10.146 -19.236 1.00 33.42 O ATOM 436 CB CYS A 28 3.958 -10.719 -17.050 1.00 60.42 C ATOM 437 SG CYS A 28 3.160 -10.480 -15.430 1.00 44.00 S ATOM 0 H CYS A 28 3.694 -9.238 -19.171 1.00 62.23 H new ATOM 0 HA CYS A 28 5.102 -8.956 -16.599 1.00 23.42 H new ATOM 0 HB2 CYS A 28 3.185 -10.849 -17.808 1.00 60.42 H new ATOM 0 HB3 CYS A 28 4.538 -11.641 -17.025 1.00 60.42 H new ATOM 442 N PRO A 29 7.062 -10.585 -17.123 1.00 73.14 N ATOM 443 CA PRO A 29 8.361 -11.150 -17.499 1.00 42.23 C ATOM 444 C PRO A 29 8.227 -12.497 -18.200 1.00 72.24 C ATOM 445 O PRO A 29 7.461 -13.359 -17.770 1.00 34.42 O ATOM 446 CB PRO A 29 9.078 -11.315 -16.157 1.00 1.31 C ATOM 447 CG PRO A 29 7.982 -11.443 -15.156 1.00 4.14 C ATOM 448 CD PRO A 29 6.854 -10.590 -15.666 1.00 34.44 C ATOM 0 HA PRO A 29 8.892 -10.513 -18.207 1.00 42.23 H new ATOM 0 HB2 PRO A 29 9.720 -12.196 -16.157 1.00 1.31 H new ATOM 0 HB3 PRO A 29 9.714 -10.457 -15.940 1.00 1.31 H new ATOM 0 HG2 PRO A 29 7.669 -12.482 -15.051 1.00 4.14 H new ATOM 0 HG3 PRO A 29 8.311 -11.108 -14.172 1.00 4.14 H new ATOM 0 HD2 PRO A 29 5.883 -11.007 -15.400 1.00 34.44 H new ATOM 0 HD3 PRO A 29 6.893 -9.583 -15.251 1.00 34.44 H new ATOM 456 N LYS A 30 8.977 -12.673 -19.283 1.00 52.01 N ATOM 457 CA LYS A 30 8.943 -13.916 -20.044 1.00 24.30 C ATOM 458 C LYS A 30 9.965 -14.912 -19.504 1.00 71.21 C ATOM 459 O LYS A 30 10.214 -15.953 -20.113 1.00 50.20 O ATOM 460 CB LYS A 30 9.218 -13.640 -21.524 1.00 74.10 C ATOM 461 CG LYS A 30 8.548 -14.630 -22.462 1.00 3.03 C ATOM 462 CD LYS A 30 7.098 -14.258 -22.723 1.00 24.02 C ATOM 463 CE LYS A 30 6.990 -13.039 -23.626 1.00 74.21 C ATOM 464 NZ LYS A 30 6.334 -11.894 -22.936 1.00 30.01 N ATOM 0 H LYS A 30 9.616 -11.970 -19.653 1.00 52.01 H new ATOM 0 HA LYS A 30 7.948 -14.349 -19.940 1.00 24.30 H new ATOM 0 HB2 LYS A 30 8.876 -12.634 -21.767 1.00 74.10 H new ATOM 0 HB3 LYS A 30 10.294 -13.661 -21.695 1.00 74.10 H new ATOM 0 HG2 LYS A 30 9.092 -14.663 -23.406 1.00 3.03 H new ATOM 0 HG3 LYS A 30 8.596 -15.630 -22.031 1.00 3.03 H new ATOM 0 HD2 LYS A 30 6.582 -15.100 -23.184 1.00 24.02 H new ATOM 0 HD3 LYS A 30 6.597 -14.057 -21.776 1.00 24.02 H new ATOM 0 HE2 LYS A 30 7.986 -12.742 -23.956 1.00 74.21 H new ATOM 0 HE3 LYS A 30 6.422 -13.298 -24.520 1.00 74.21 H new ATOM 0 HZ1 LYS A 30 6.279 -11.083 -23.585 1.00 30.01 H new ATOM 0 HZ2 LYS A 30 5.375 -12.169 -22.643 1.00 30.01 H new ATOM 0 HZ3 LYS A 30 6.889 -11.630 -22.097 1.00 30.01 H new ATOM 478 N PHE A 31 10.552 -14.587 -18.357 1.00 65.13 N ATOM 479 CA PHE A 31 11.547 -15.454 -17.735 1.00 53.32 C ATOM 480 C PHE A 31 10.878 -16.631 -17.031 1.00 51.22 C ATOM 481 O PHE A 31 9.787 -16.498 -16.476 1.00 41.32 O ATOM 482 CB PHE A 31 12.392 -14.661 -16.736 1.00 53.31 C ATOM 483 CG PHE A 31 13.619 -14.044 -17.345 1.00 74.30 C ATOM 484 CD1 PHE A 31 14.745 -14.811 -17.593 1.00 24.53 C ATOM 485 CD2 PHE A 31 13.645 -12.697 -17.669 1.00 62.42 C ATOM 486 CE1 PHE A 31 15.876 -14.248 -18.153 1.00 40.53 C ATOM 487 CE2 PHE A 31 14.773 -12.128 -18.230 1.00 74.14 C ATOM 488 CZ PHE A 31 15.890 -12.904 -18.472 1.00 12.34 C ATOM 0 H PHE A 31 10.356 -13.730 -17.839 1.00 65.13 H new ATOM 0 HA PHE A 31 12.195 -15.843 -18.520 1.00 53.32 H new ATOM 0 HB2 PHE A 31 11.779 -13.874 -16.298 1.00 53.31 H new ATOM 0 HB3 PHE A 31 12.693 -15.321 -15.922 1.00 53.31 H new ATOM 0 HD1 PHE A 31 14.739 -15.862 -17.346 1.00 24.53 H new ATOM 0 HD2 PHE A 31 12.775 -12.085 -17.481 1.00 62.42 H new ATOM 0 HE1 PHE A 31 16.747 -14.858 -18.341 1.00 40.53 H new ATOM 0 HE2 PHE A 31 14.781 -11.077 -18.479 1.00 74.14 H new ATOM 0 HZ PHE A 31 16.772 -12.461 -18.910 1.00 12.34 H new ATOM 498 N ASP A 32 11.540 -17.782 -17.059 1.00 75.43 N ATOM 499 CA ASP A 32 11.011 -18.984 -16.424 1.00 14.21 C ATOM 500 C ASP A 32 10.810 -18.764 -14.928 1.00 12.22 C ATOM 501 O ASP A 32 10.065 -19.496 -14.277 1.00 42.24 O ATOM 502 CB ASP A 32 11.952 -20.166 -16.656 1.00 64.23 C ATOM 503 CG ASP A 32 11.595 -20.955 -17.900 1.00 72.44 C ATOM 504 OD1 ASP A 32 12.059 -20.578 -18.997 1.00 10.12 O ATOM 505 OD2 ASP A 32 10.852 -21.951 -17.777 1.00 75.15 O ATOM 0 H ASP A 32 12.444 -17.909 -17.514 1.00 75.43 H new ATOM 0 HA ASP A 32 10.044 -19.207 -16.874 1.00 14.21 H new ATOM 0 HB2 ASP A 32 12.975 -19.800 -16.742 1.00 64.23 H new ATOM 0 HB3 ASP A 32 11.922 -20.826 -15.789 1.00 64.23 H new ATOM 510 N ASN A 33 11.480 -17.751 -14.389 1.00 3.25 N ATOM 511 CA ASN A 33 11.377 -17.435 -12.968 1.00 72.44 C ATOM 512 C ASN A 33 10.000 -16.867 -12.636 1.00 63.43 C ATOM 513 O ASN A 33 9.482 -17.068 -11.538 1.00 32.32 O ATOM 514 CB ASN A 33 12.464 -16.437 -12.566 1.00 13.31 C ATOM 515 CG ASN A 33 12.453 -16.139 -11.079 1.00 41.30 C ATOM 516 OD1 ASN A 33 12.528 -14.981 -10.666 1.00 62.40 O ATOM 517 ND2 ASN A 33 12.360 -17.185 -10.267 1.00 31.13 N ATOM 0 H ASN A 33 12.100 -17.135 -14.914 1.00 3.25 H new ATOM 0 HA ASN A 33 11.515 -18.358 -12.405 1.00 72.44 H new ATOM 0 HB2 ASN A 33 13.440 -16.833 -12.847 1.00 13.31 H new ATOM 0 HB3 ASN A 33 12.325 -15.509 -13.121 1.00 13.31 H new ATOM 0 HD21 ASN A 33 12.348 -17.047 -9.256 1.00 31.13 H new ATOM 0 HD22 ASN A 33 12.300 -18.127 -10.654 1.00 31.13 H new ATOM 524 N LYS A 34 9.413 -16.157 -13.593 1.00 73.34 N ATOM 525 CA LYS A 34 8.096 -15.561 -13.405 1.00 74.02 C ATOM 526 C LYS A 34 7.408 -15.325 -14.746 1.00 64.34 C ATOM 527 O LYS A 34 7.956 -14.663 -15.629 1.00 32.45 O ATOM 528 CB LYS A 34 8.215 -14.240 -12.642 1.00 45.34 C ATOM 529 CG LYS A 34 7.874 -14.356 -11.167 1.00 21.00 C ATOM 530 CD LYS A 34 8.567 -13.281 -10.348 1.00 5.53 C ATOM 531 CE LYS A 34 10.072 -13.500 -10.300 1.00 11.45 C ATOM 532 NZ LYS A 34 10.653 -13.072 -8.997 1.00 22.32 N ATOM 0 H LYS A 34 9.829 -15.980 -14.507 1.00 73.34 H new ATOM 0 HA LYS A 34 7.491 -16.256 -12.824 1.00 74.02 H new ATOM 0 HB2 LYS A 34 9.233 -13.863 -12.742 1.00 45.34 H new ATOM 0 HB3 LYS A 34 7.555 -13.504 -13.102 1.00 45.34 H new ATOM 0 HG2 LYS A 34 6.795 -14.276 -11.035 1.00 21.00 H new ATOM 0 HG3 LYS A 34 8.168 -15.340 -10.801 1.00 21.00 H new ATOM 0 HD2 LYS A 34 8.354 -12.302 -10.777 1.00 5.53 H new ATOM 0 HD3 LYS A 34 8.166 -13.279 -9.334 1.00 5.53 H new ATOM 0 HE2 LYS A 34 10.291 -14.555 -10.467 1.00 11.45 H new ATOM 0 HE3 LYS A 34 10.546 -12.944 -11.109 1.00 11.45 H new ATOM 0 HZ1 LYS A 34 11.529 -12.537 -9.166 1.00 22.32 H new ATOM 0 HZ2 LYS A 34 9.971 -12.469 -8.494 1.00 22.32 H new ATOM 0 HZ3 LYS A 34 10.866 -13.910 -8.420 1.00 22.32 H new ATOM 546 N LYS A 35 6.205 -15.870 -14.893 1.00 43.24 N ATOM 547 CA LYS A 35 5.441 -15.717 -16.126 1.00 1.03 C ATOM 548 C LYS A 35 3.990 -16.141 -15.922 1.00 40.22 C ATOM 549 O LYS A 35 3.617 -16.620 -14.851 1.00 11.31 O ATOM 550 CB LYS A 35 6.073 -16.544 -17.248 1.00 34.34 C ATOM 551 CG LYS A 35 5.936 -18.044 -17.049 1.00 15.14 C ATOM 552 CD LYS A 35 6.078 -18.796 -18.361 1.00 53.13 C ATOM 553 CE LYS A 35 7.266 -19.745 -18.334 1.00 33.31 C ATOM 554 NZ LYS A 35 6.971 -21.023 -19.041 1.00 3.44 N ATOM 0 H LYS A 35 5.738 -16.422 -14.173 1.00 43.24 H new ATOM 0 HA LYS A 35 5.458 -14.664 -16.407 1.00 1.03 H new ATOM 0 HB2 LYS A 35 5.611 -16.268 -18.196 1.00 34.34 H new ATOM 0 HB3 LYS A 35 7.131 -16.291 -17.323 1.00 34.34 H new ATOM 0 HG2 LYS A 35 6.695 -18.389 -16.347 1.00 15.14 H new ATOM 0 HG3 LYS A 35 4.966 -18.266 -16.605 1.00 15.14 H new ATOM 0 HD2 LYS A 35 5.166 -19.359 -18.559 1.00 53.13 H new ATOM 0 HD3 LYS A 35 6.198 -18.085 -19.178 1.00 53.13 H new ATOM 0 HE2 LYS A 35 8.126 -19.263 -18.798 1.00 33.31 H new ATOM 0 HE3 LYS A 35 7.539 -19.956 -17.300 1.00 33.31 H new ATOM 0 HZ1 LYS A 35 7.805 -21.643 -19.000 1.00 3.44 H new ATOM 0 HZ2 LYS A 35 6.166 -21.496 -18.582 1.00 3.44 H new ATOM 0 HZ3 LYS A 35 6.736 -20.824 -20.034 1.00 3.44 H new ATOM 568 N CYS A 36 3.176 -15.963 -16.957 1.00 52.01 N ATOM 569 CA CYS A 36 1.766 -16.328 -16.893 1.00 13.32 C ATOM 570 C CYS A 36 1.524 -17.684 -17.549 1.00 23.21 C ATOM 571 O CYS A 36 1.759 -17.859 -18.745 1.00 63.21 O ATOM 572 CB CYS A 36 0.909 -15.259 -17.575 1.00 64.23 C ATOM 573 SG CYS A 36 1.070 -13.599 -16.843 1.00 53.35 S ATOM 0 H CYS A 36 3.469 -15.568 -17.851 1.00 52.01 H new ATOM 0 HA CYS A 36 1.482 -16.397 -15.843 1.00 13.32 H new ATOM 0 HB2 CYS A 36 1.182 -15.208 -18.629 1.00 64.23 H new ATOM 0 HB3 CYS A 36 -0.137 -15.564 -17.531 1.00 64.23 H new ATOM 578 N THR A 37 1.053 -18.643 -16.757 1.00 51.33 N ATOM 579 CA THR A 37 0.780 -19.983 -17.260 1.00 22.44 C ATOM 580 C THR A 37 -0.703 -20.167 -17.559 1.00 71.05 C ATOM 581 O THR A 37 -1.076 -20.907 -18.470 1.00 53.11 O ATOM 582 CB THR A 37 1.226 -21.062 -16.254 1.00 3.51 C ATOM 583 OG1 THR A 37 0.845 -20.681 -14.927 1.00 61.50 O ATOM 584 CG2 THR A 37 2.732 -21.268 -16.315 1.00 22.42 C ATOM 0 H THR A 37 0.853 -18.516 -15.765 1.00 51.33 H new ATOM 0 HA THR A 37 1.351 -20.097 -18.182 1.00 22.44 H new ATOM 0 HB THR A 37 0.736 -21.999 -16.518 1.00 3.51 H new ATOM 0 HG1 THR A 37 1.130 -21.372 -14.294 1.00 61.50 H new ATOM 0 HG21 THR A 37 3.024 -22.034 -15.596 1.00 22.42 H new ATOM 0 HG22 THR A 37 3.016 -21.585 -17.319 1.00 22.42 H new ATOM 0 HG23 THR A 37 3.237 -20.333 -16.074 1.00 22.42 H new ATOM 592 N LYS A 38 -1.546 -19.489 -16.789 1.00 12.35 N ATOM 593 CA LYS A 38 -2.990 -19.575 -16.972 1.00 51.23 C ATOM 594 C LYS A 38 -3.613 -18.184 -17.045 1.00 71.43 C ATOM 595 O LYS A 38 -3.023 -17.205 -16.590 1.00 44.43 O ATOM 596 CB LYS A 38 -3.624 -20.370 -15.829 1.00 1.13 C ATOM 597 CG LYS A 38 -4.644 -21.395 -16.293 1.00 23.31 C ATOM 598 CD LYS A 38 -4.126 -22.814 -16.123 1.00 45.41 C ATOM 599 CE LYS A 38 -5.264 -23.803 -15.926 1.00 62.12 C ATOM 600 NZ LYS A 38 -4.829 -25.004 -15.161 1.00 65.33 N ATOM 0 H LYS A 38 -1.254 -18.873 -16.031 1.00 12.35 H new ATOM 0 HA LYS A 38 -3.181 -20.090 -17.914 1.00 51.23 H new ATOM 0 HB2 LYS A 38 -2.838 -20.879 -15.272 1.00 1.13 H new ATOM 0 HB3 LYS A 38 -4.106 -19.677 -15.139 1.00 1.13 H new ATOM 0 HG2 LYS A 38 -5.567 -21.273 -15.726 1.00 23.31 H new ATOM 0 HG3 LYS A 38 -4.888 -21.219 -17.341 1.00 23.31 H new ATOM 0 HD2 LYS A 38 -3.544 -23.097 -17.000 1.00 45.41 H new ATOM 0 HD3 LYS A 38 -3.453 -22.857 -15.267 1.00 45.41 H new ATOM 0 HE2 LYS A 38 -6.083 -23.314 -15.399 1.00 62.12 H new ATOM 0 HE3 LYS A 38 -5.649 -24.111 -16.898 1.00 62.12 H new ATOM 0 HZ1 LYS A 38 -5.633 -25.654 -15.048 1.00 65.33 H new ATOM 0 HZ2 LYS A 38 -4.065 -25.486 -15.676 1.00 65.33 H new ATOM 0 HZ3 LYS A 38 -4.485 -24.713 -14.224 1.00 65.33 H new ATOM 614 N ASP A 39 -4.809 -18.106 -17.619 1.00 21.44 N ATOM 615 CA ASP A 39 -5.513 -16.836 -17.748 1.00 72.14 C ATOM 616 C ASP A 39 -6.114 -16.409 -16.413 1.00 10.21 C ATOM 617 O ASP A 39 -6.374 -17.240 -15.544 1.00 52.01 O ATOM 618 CB ASP A 39 -6.613 -16.944 -18.805 1.00 74.24 C ATOM 619 CG ASP A 39 -7.629 -18.021 -18.476 1.00 42.22 C ATOM 620 OD1 ASP A 39 -8.414 -17.825 -17.525 1.00 45.41 O ATOM 621 OD2 ASP A 39 -7.638 -19.060 -19.169 1.00 51.02 O ATOM 0 H ASP A 39 -5.311 -18.907 -18.002 1.00 21.44 H new ATOM 0 HA ASP A 39 -4.793 -16.080 -18.060 1.00 72.14 H new ATOM 0 HB2 ASP A 39 -7.122 -15.984 -18.895 1.00 74.24 H new ATOM 0 HB3 ASP A 39 -6.162 -17.158 -19.774 1.00 74.24 H new ATOM 626 N ASN A 40 -6.331 -15.107 -16.257 1.00 4.23 N ATOM 627 CA ASN A 40 -6.899 -14.569 -15.026 1.00 52.22 C ATOM 628 C ASN A 40 -5.970 -14.820 -13.842 1.00 41.44 C ATOM 629 O ASN A 40 -6.399 -14.803 -12.690 1.00 24.15 O ATOM 630 CB ASN A 40 -8.268 -15.196 -14.756 1.00 14.33 C ATOM 631 CG ASN A 40 -9.236 -14.218 -14.116 1.00 63.34 C ATOM 632 OD1 ASN A 40 -10.262 -13.871 -14.702 1.00 4.45 O ATOM 633 ND2 ASN A 40 -8.912 -13.770 -12.909 1.00 40.11 N ATOM 0 H ASN A 40 -6.122 -14.405 -16.967 1.00 4.23 H new ATOM 0 HA ASN A 40 -7.017 -13.493 -15.150 1.00 52.22 H new ATOM 0 HB2 ASN A 40 -8.689 -15.559 -15.693 1.00 14.33 H new ATOM 0 HB3 ASN A 40 -8.146 -16.061 -14.105 1.00 14.33 H new ATOM 0 HD21 ASN A 40 -9.524 -13.110 -12.429 1.00 40.11 H new ATOM 0 HD22 ASN A 40 -8.051 -14.086 -12.462 1.00 40.11 H new ATOM 640 N ASN A 41 -4.695 -15.051 -14.137 1.00 3.01 N ATOM 641 CA ASN A 41 -3.704 -15.305 -13.097 1.00 71.12 C ATOM 642 C ASN A 41 -3.615 -14.127 -12.131 1.00 62.54 C ATOM 643 O ASN A 41 -4.429 -13.205 -12.182 1.00 44.04 O ATOM 644 CB ASN A 41 -2.334 -15.571 -13.723 1.00 45.34 C ATOM 645 CG ASN A 41 -1.783 -16.934 -13.353 1.00 31.31 C ATOM 646 OD1 ASN A 41 -2.033 -17.440 -12.259 1.00 25.43 O ATOM 647 ND2 ASN A 41 -1.029 -17.536 -14.266 1.00 14.11 N ATOM 0 H ASN A 41 -4.324 -15.068 -15.087 1.00 3.01 H new ATOM 0 HA ASN A 41 -4.018 -16.187 -12.538 1.00 71.12 H new ATOM 0 HB2 ASN A 41 -2.413 -15.496 -14.808 1.00 45.34 H new ATOM 0 HB3 ASN A 41 -1.634 -14.800 -13.400 1.00 45.34 H new ATOM 0 HD21 ASN A 41 -0.631 -18.455 -14.073 1.00 14.11 H new ATOM 0 HD22 ASN A 41 -0.848 -17.079 -15.160 1.00 14.11 H new ATOM 654 N LYS A 42 -2.620 -14.165 -11.252 1.00 21.25 N ATOM 655 CA LYS A 42 -2.421 -13.101 -10.274 1.00 72.34 C ATOM 656 C LYS A 42 -0.948 -12.718 -10.179 1.00 62.13 C ATOM 657 O LYS A 42 -0.066 -13.569 -10.298 1.00 44.10 O ATOM 658 CB LYS A 42 -2.935 -13.540 -8.901 1.00 42.41 C ATOM 659 CG LYS A 42 -3.876 -12.537 -8.255 1.00 63.33 C ATOM 660 CD LYS A 42 -5.279 -12.640 -8.829 1.00 41.33 C ATOM 661 CE LYS A 42 -5.942 -13.955 -8.450 1.00 23.12 C ATOM 662 NZ LYS A 42 -7.192 -13.741 -7.669 1.00 61.34 N ATOM 0 H LYS A 42 -1.938 -14.921 -11.196 1.00 21.25 H new ATOM 0 HA LYS A 42 -2.984 -12.228 -10.604 1.00 72.34 H new ATOM 0 HB2 LYS A 42 -3.450 -14.495 -9.003 1.00 42.41 H new ATOM 0 HB3 LYS A 42 -2.084 -13.706 -8.240 1.00 42.41 H new ATOM 0 HG2 LYS A 42 -3.909 -12.708 -7.179 1.00 63.33 H new ATOM 0 HG3 LYS A 42 -3.493 -11.528 -8.406 1.00 63.33 H new ATOM 0 HD2 LYS A 42 -5.884 -11.809 -8.466 1.00 41.33 H new ATOM 0 HD3 LYS A 42 -5.236 -12.553 -9.915 1.00 41.33 H new ATOM 0 HE2 LYS A 42 -6.171 -14.520 -9.354 1.00 23.12 H new ATOM 0 HE3 LYS A 42 -5.247 -14.557 -7.865 1.00 23.12 H new ATOM 0 HZ1 LYS A 42 -7.614 -14.661 -7.430 1.00 61.34 H new ATOM 0 HZ2 LYS A 42 -6.971 -13.224 -6.794 1.00 61.34 H new ATOM 0 HZ3 LYS A 42 -7.866 -13.188 -8.237 1.00 61.34 H new ATOM 676 N CYS A 43 -0.688 -11.433 -9.963 1.00 52.01 N ATOM 677 CA CYS A 43 0.678 -10.937 -9.851 1.00 10.33 C ATOM 678 C CYS A 43 0.790 -9.898 -8.739 1.00 15.43 C ATOM 679 O CYS A 43 -0.203 -9.544 -8.101 1.00 72.13 O ATOM 680 CB CYS A 43 1.133 -10.329 -11.179 1.00 50.00 C ATOM 681 SG CYS A 43 0.362 -8.724 -11.565 1.00 70.34 S ATOM 0 H CYS A 43 -1.406 -10.716 -9.862 1.00 52.01 H new ATOM 0 HA CYS A 43 1.324 -11.779 -9.604 1.00 10.33 H new ATOM 0 HB2 CYS A 43 2.216 -10.204 -11.157 1.00 50.00 H new ATOM 0 HB3 CYS A 43 0.909 -11.030 -11.983 1.00 50.00 H new ATOM 686 N THR A 44 2.006 -9.411 -8.511 1.00 14.03 N ATOM 687 CA THR A 44 2.248 -8.414 -7.476 1.00 41.41 C ATOM 688 C THR A 44 3.170 -7.310 -7.982 1.00 12.23 C ATOM 689 O THR A 44 4.084 -7.562 -8.767 1.00 11.51 O ATOM 690 CB THR A 44 2.869 -9.049 -6.218 1.00 20.12 C ATOM 691 OG1 THR A 44 3.505 -10.286 -6.557 1.00 31.52 O ATOM 692 CG2 THR A 44 1.808 -9.293 -5.155 1.00 3.31 C ATOM 0 H THR A 44 2.838 -9.691 -9.030 1.00 14.03 H new ATOM 0 HA THR A 44 1.280 -7.986 -7.217 1.00 41.41 H new ATOM 0 HB THR A 44 3.610 -8.358 -5.817 1.00 20.12 H new ATOM 0 HG1 THR A 44 3.899 -10.683 -5.752 1.00 31.52 H new ATOM 0 HG21 THR A 44 2.270 -9.742 -4.276 1.00 3.31 H new ATOM 0 HG22 THR A 44 1.346 -8.345 -4.878 1.00 3.31 H new ATOM 0 HG23 THR A 44 1.047 -9.967 -5.549 1.00 3.31 H new ATOM 700 N VAL A 45 2.924 -6.085 -7.526 1.00 64.32 N ATOM 701 CA VAL A 45 3.734 -4.942 -7.931 1.00 60.43 C ATOM 702 C VAL A 45 3.844 -3.920 -6.806 1.00 32.13 C ATOM 703 O VAL A 45 2.835 -3.453 -6.277 1.00 52.21 O ATOM 704 CB VAL A 45 3.150 -4.255 -9.179 1.00 55.34 C ATOM 705 CG1 VAL A 45 4.038 -3.101 -9.619 1.00 64.44 C ATOM 706 CG2 VAL A 45 2.970 -5.260 -10.307 1.00 22.44 C ATOM 0 H VAL A 45 2.171 -5.859 -6.876 1.00 64.32 H new ATOM 0 HA VAL A 45 4.727 -5.325 -8.167 1.00 60.43 H new ATOM 0 HB VAL A 45 2.170 -3.851 -8.924 1.00 55.34 H new ATOM 0 HG11 VAL A 45 3.609 -2.628 -10.502 1.00 64.44 H new ATOM 0 HG12 VAL A 45 4.109 -2.369 -8.814 1.00 64.44 H new ATOM 0 HG13 VAL A 45 5.033 -3.478 -9.856 1.00 64.44 H new ATOM 0 HG21 VAL A 45 2.556 -4.756 -11.181 1.00 22.44 H new ATOM 0 HG22 VAL A 45 3.935 -5.696 -10.563 1.00 22.44 H new ATOM 0 HG23 VAL A 45 2.289 -6.049 -9.987 1.00 22.44 H new ATOM 716 N ASP A 46 5.075 -3.577 -6.444 1.00 50.30 N ATOM 717 CA ASP A 46 5.318 -2.608 -5.382 1.00 15.35 C ATOM 718 C ASP A 46 6.068 -1.392 -5.916 1.00 11.31 C ATOM 719 O ASP A 46 7.063 -1.526 -6.629 1.00 23.14 O ATOM 720 CB ASP A 46 6.111 -3.253 -4.245 1.00 23.42 C ATOM 721 CG ASP A 46 5.313 -3.344 -2.959 1.00 54.43 C ATOM 722 OD1 ASP A 46 4.444 -4.235 -2.862 1.00 35.43 O ATOM 723 OD2 ASP A 46 5.557 -2.523 -2.051 1.00 2.04 O ATOM 0 H ASP A 46 5.921 -3.956 -6.871 1.00 50.30 H new ATOM 0 HA ASP A 46 4.353 -2.277 -4.999 1.00 15.35 H new ATOM 0 HB2 ASP A 46 6.424 -4.253 -4.546 1.00 23.42 H new ATOM 0 HB3 ASP A 46 7.018 -2.676 -4.066 1.00 23.42 H new ATOM 728 N THR A 47 5.583 -0.204 -5.568 1.00 5.41 N ATOM 729 CA THR A 47 6.206 1.036 -6.014 1.00 3.20 C ATOM 730 C THR A 47 7.357 1.434 -5.097 1.00 45.03 C ATOM 731 O THR A 47 8.235 2.205 -5.486 1.00 1.22 O ATOM 732 CB THR A 47 5.186 2.189 -6.068 1.00 45.35 C ATOM 733 OG1 THR A 47 3.895 1.721 -5.663 1.00 63.05 O ATOM 734 CG2 THR A 47 5.103 2.772 -7.471 1.00 41.12 C ATOM 0 H THR A 47 4.761 -0.075 -4.979 1.00 5.41 H new ATOM 0 HA THR A 47 6.591 0.853 -7.017 1.00 3.20 H new ATOM 0 HB THR A 47 5.518 2.971 -5.385 1.00 45.35 H new ATOM 0 HG1 THR A 47 3.253 2.461 -5.699 1.00 63.05 H new ATOM 0 HG21 THR A 47 4.377 3.585 -7.485 1.00 41.12 H new ATOM 0 HG22 THR A 47 6.081 3.154 -7.765 1.00 41.12 H new ATOM 0 HG23 THR A 47 4.792 1.995 -8.170 1.00 41.12 H new ATOM 742 N TYR A 48 7.349 0.903 -3.880 1.00 15.02 N ATOM 743 CA TYR A 48 8.392 1.204 -2.907 1.00 12.42 C ATOM 744 C TYR A 48 9.665 0.421 -3.213 1.00 12.23 C ATOM 745 O TYR A 48 10.769 0.958 -3.141 1.00 24.13 O ATOM 746 CB TYR A 48 7.908 0.881 -1.492 1.00 60.33 C ATOM 747 CG TYR A 48 8.590 1.696 -0.417 1.00 44.45 C ATOM 748 CD1 TYR A 48 8.193 3.001 -0.150 1.00 21.52 C ATOM 749 CD2 TYR A 48 9.632 1.162 0.331 1.00 0.22 C ATOM 750 CE1 TYR A 48 8.814 3.749 0.831 1.00 43.53 C ATOM 751 CE2 TYR A 48 10.258 1.903 1.315 1.00 41.43 C ATOM 752 CZ TYR A 48 9.846 3.197 1.560 1.00 30.43 C ATOM 753 OH TYR A 48 10.466 3.939 2.539 1.00 64.11 O ATOM 0 H TYR A 48 6.631 0.261 -3.543 1.00 15.02 H new ATOM 0 HA TYR A 48 8.618 2.268 -2.972 1.00 12.42 H new ATOM 0 HB2 TYR A 48 6.833 1.051 -1.437 1.00 60.33 H new ATOM 0 HB3 TYR A 48 8.074 -0.178 -1.293 1.00 60.33 H new ATOM 0 HD1 TYR A 48 7.385 3.437 -0.719 1.00 21.52 H new ATOM 0 HD2 TYR A 48 9.958 0.150 0.140 1.00 0.22 H new ATOM 0 HE1 TYR A 48 8.493 4.761 1.026 1.00 43.53 H new ATOM 0 HE2 TYR A 48 11.065 1.472 1.889 1.00 41.43 H new ATOM 0 HH TYR A 48 11.171 3.403 2.959 1.00 64.11 H new ATOM 763 N ASN A 49 9.500 -0.852 -3.555 1.00 61.43 N ATOM 764 CA ASN A 49 10.635 -1.711 -3.873 1.00 22.42 C ATOM 765 C ASN A 49 10.772 -1.897 -5.381 1.00 35.30 C ATOM 766 O ASN A 49 11.724 -2.513 -5.857 1.00 4.21 O ATOM 767 CB ASN A 49 10.478 -3.072 -3.192 1.00 74.50 C ATOM 768 CG ASN A 49 10.074 -2.947 -1.736 1.00 35.23 C ATOM 769 OD1 ASN A 49 10.382 -1.954 -1.078 1.00 1.53 O ATOM 770 ND2 ASN A 49 9.379 -3.958 -1.225 1.00 45.24 N ATOM 0 H ASN A 49 8.592 -1.312 -3.619 1.00 61.43 H new ATOM 0 HA ASN A 49 11.539 -1.228 -3.501 1.00 22.42 H new ATOM 0 HB2 ASN A 49 9.729 -3.658 -3.725 1.00 74.50 H new ATOM 0 HB3 ASN A 49 11.418 -3.620 -3.260 1.00 74.50 H new ATOM 0 HD21 ASN A 49 9.079 -3.930 -0.251 1.00 45.24 H new ATOM 0 HD22 ASN A 49 9.145 -4.762 -1.807 1.00 45.24 H new ATOM 777 N ASN A 50 9.812 -1.360 -6.127 1.00 72.01 N ATOM 778 CA ASN A 50 9.824 -1.467 -7.582 1.00 4.55 C ATOM 779 C ASN A 50 9.984 -2.919 -8.019 1.00 75.33 C ATOM 780 O ASN A 50 10.534 -3.201 -9.083 1.00 42.11 O ATOM 781 CB ASN A 50 10.957 -0.619 -8.166 1.00 35.21 C ATOM 782 CG ASN A 50 10.771 -0.349 -9.647 1.00 24.04 C ATOM 783 OD1 ASN A 50 11.554 -0.812 -10.476 1.00 64.21 O ATOM 784 ND2 ASN A 50 9.732 0.404 -9.985 1.00 14.51 N ATOM 0 H ASN A 50 9.016 -0.847 -5.748 1.00 72.01 H new ATOM 0 HA ASN A 50 8.870 -1.096 -7.957 1.00 4.55 H new ATOM 0 HB2 ASN A 50 11.011 0.329 -7.630 1.00 35.21 H new ATOM 0 HB3 ASN A 50 11.907 -1.129 -8.009 1.00 35.21 H new ATOM 0 HD21 ASN A 50 9.557 0.620 -10.966 1.00 14.51 H new ATOM 0 HD22 ASN A 50 9.109 0.767 -9.264 1.00 14.51 H new ATOM 791 N ALA A 51 9.497 -3.838 -7.191 1.00 52.21 N ATOM 792 CA ALA A 51 9.582 -5.261 -7.493 1.00 63.15 C ATOM 793 C ALA A 51 8.264 -5.783 -8.056 1.00 23.15 C ATOM 794 O ALA A 51 7.189 -5.317 -7.678 1.00 60.15 O ATOM 795 CB ALA A 51 9.974 -6.043 -6.248 1.00 53.41 C ATOM 0 H ALA A 51 9.039 -3.622 -6.305 1.00 52.21 H new ATOM 0 HA ALA A 51 10.351 -5.400 -8.253 1.00 63.15 H new ATOM 0 HB1 ALA A 51 10.034 -7.104 -6.489 1.00 53.41 H new ATOM 0 HB2 ALA A 51 10.944 -5.697 -5.891 1.00 53.41 H new ATOM 0 HB3 ALA A 51 9.226 -5.889 -5.471 1.00 53.41 H new ATOM 801 N VAL A 52 8.355 -6.753 -8.960 1.00 52.11 N ATOM 802 CA VAL A 52 7.169 -7.339 -9.574 1.00 41.41 C ATOM 803 C VAL A 52 7.242 -8.861 -9.568 1.00 65.42 C ATOM 804 O VAL A 52 8.316 -9.442 -9.731 1.00 72.01 O ATOM 805 CB VAL A 52 6.988 -6.850 -11.024 1.00 1.05 C ATOM 806 CG1 VAL A 52 5.765 -7.496 -11.656 1.00 60.12 C ATOM 807 CG2 VAL A 52 6.881 -5.333 -11.064 1.00 62.15 C ATOM 0 H VAL A 52 9.237 -7.150 -9.283 1.00 52.11 H new ATOM 0 HA VAL A 52 6.313 -7.017 -8.980 1.00 41.41 H new ATOM 0 HB VAL A 52 7.864 -7.145 -11.602 1.00 1.05 H new ATOM 0 HG11 VAL A 52 5.653 -7.139 -12.680 1.00 60.12 H new ATOM 0 HG12 VAL A 52 5.887 -8.579 -11.661 1.00 60.12 H new ATOM 0 HG13 VAL A 52 4.877 -7.234 -11.081 1.00 60.12 H new ATOM 0 HG21 VAL A 52 6.754 -5.004 -12.095 1.00 62.15 H new ATOM 0 HG22 VAL A 52 6.023 -5.013 -10.473 1.00 62.15 H new ATOM 0 HG23 VAL A 52 7.790 -4.893 -10.653 1.00 62.15 H new ATOM 817 N ASP A 53 6.094 -9.503 -9.380 1.00 5.42 N ATOM 818 CA ASP A 53 6.028 -10.959 -9.354 1.00 75.22 C ATOM 819 C ASP A 53 4.811 -11.461 -10.126 1.00 43.13 C ATOM 820 O ASP A 53 3.670 -11.175 -9.762 1.00 62.51 O ATOM 821 CB ASP A 53 5.974 -11.463 -7.911 1.00 65.31 C ATOM 822 CG ASP A 53 7.320 -11.962 -7.422 1.00 42.41 C ATOM 823 OD1 ASP A 53 8.299 -11.188 -7.487 1.00 60.42 O ATOM 824 OD2 ASP A 53 7.394 -13.124 -6.974 1.00 25.54 O ATOM 0 H ASP A 53 5.197 -9.038 -9.243 1.00 5.42 H new ATOM 0 HA ASP A 53 6.927 -11.347 -9.833 1.00 75.22 H new ATOM 0 HB2 ASP A 53 5.630 -10.659 -7.261 1.00 65.31 H new ATOM 0 HB3 ASP A 53 5.243 -12.268 -7.837 1.00 65.31 H new ATOM 829 N CYS A 54 5.063 -12.209 -11.195 1.00 71.22 N ATOM 830 CA CYS A 54 3.990 -12.750 -12.021 1.00 13.24 C ATOM 831 C CYS A 54 3.747 -14.222 -11.701 1.00 60.24 C ATOM 832 O CYS A 54 4.690 -14.998 -11.546 1.00 2.01 O ATOM 833 CB CYS A 54 4.327 -12.587 -13.504 1.00 25.20 C ATOM 834 SG CYS A 54 2.870 -12.436 -14.586 1.00 51.12 S ATOM 0 H CYS A 54 6.002 -12.454 -11.510 1.00 71.22 H new ATOM 0 HA CYS A 54 3.079 -12.193 -11.800 1.00 13.24 H new ATOM 0 HB2 CYS A 54 4.952 -11.702 -13.628 1.00 25.20 H new ATOM 0 HB3 CYS A 54 4.919 -13.443 -13.827 1.00 25.20 H new ATOM 839 N ASP A 55 2.477 -14.599 -11.606 1.00 31.34 N ATOM 840 CA ASP A 55 2.109 -15.978 -11.306 1.00 63.44 C ATOM 841 C ASP A 55 2.857 -16.949 -12.215 1.00 22.44 C ATOM 842 O ASP A 55 2.579 -18.149 -12.220 1.00 22.54 O ATOM 843 CB ASP A 55 0.600 -16.172 -11.464 1.00 64.23 C ATOM 844 CG ASP A 55 -0.075 -16.545 -10.159 1.00 72.03 C ATOM 845 OD1 ASP A 55 0.572 -17.213 -9.326 1.00 32.24 O ATOM 846 OD2 ASP A 55 -1.251 -16.168 -9.971 1.00 44.13 O ATOM 0 H ASP A 55 1.685 -13.969 -11.732 1.00 31.34 H new ATOM 0 HA ASP A 55 2.388 -16.186 -10.273 1.00 63.44 H new ATOM 0 HB2 ASP A 55 0.157 -15.254 -11.849 1.00 64.23 H new ATOM 0 HB3 ASP A 55 0.412 -16.951 -12.203 1.00 64.23 H new TER 851 ASP A 55