USER MOD reduce.3.24.130724 H: found=0, std=0, add=340, rem=0, adj=16 USER MOD reduce.3.24.130724 removed 338 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 NoAdj-H: A 31 HIS HE2 : A 31 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD NoAdj-H: A 35 HIS HE2 : A 35 HIS NE2 : A 201 ZNZN :(H bumps) USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot -45:sc= 0.787 USER MOD Single : A 3 SER OG : rot 180:sc= 0 USER MOD Single : A 5 SER OG : rot 180:sc= 0 USER MOD Single : A 6 SER OG : rot -13:sc= 1.01 USER MOD Single : A 8 GLN : amide:sc= -3.35! C(o=-3.3!,f=-3.3!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 11 LYS NZ :NH3+ -115:sc= 0.242 (180deg=-0.0101) USER MOD Single : A 12 CYS SG : rot 16:sc= 0.336 USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 ASN : amide:sc= -0.0119 K(o=-0.012,f=-0.83) USER MOD Single : A 17 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 21 THR OG1 : rot 180:sc= 0.00379 USER MOD Single : A 23 SER OG : rot 180:sc= 0 USER MOD Single : A 24 CYS SG : rot 180:sc= 0 USER MOD Single : A 25 SER OG : rot 64:sc= 1.63 USER MOD Single : A 26 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 27 TYR OH : rot 180:sc= 0 USER MOD Single : A 29 THR OG1 : rot 180:sc= 0 USER MOD Single : A 30 GLN : amide:sc= 0 X(o=0,f=0) USER MOD Single : A 36 THR OG1 : rot 44:sc= 0.326 USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 SER OG : rot 180:sc= 0 USER MOD Single : A 44 SER OG : rot 180:sc= 0 USER MOD Single : A 45 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 -30.932 -5.432 -20.385 1.00 0.00 N ATOM 2 CA GLY A 1 -30.879 -6.713 -19.705 1.00 0.00 C ATOM 3 C GLY A 1 -29.459 -7.200 -19.497 1.00 0.00 C ATOM 4 O GLY A 1 -29.137 -8.347 -19.808 1.00 0.00 O ATOM 0 H1 GLY A 1 -31.924 -5.143 -20.503 1.00 0.00 H new ATOM 0 H2 GLY A 1 -30.428 -4.718 -19.821 1.00 0.00 H new ATOM 0 H3 GLY A 1 -30.482 -5.516 -21.319 1.00 0.00 H new ATOM 0 HA2 GLY A 1 -31.376 -6.629 -18.739 1.00 0.00 H new ATOM 0 HA3 GLY A 1 -31.432 -7.452 -20.285 1.00 0.00 H new ATOM 8 N SER A 2 -28.607 -6.327 -18.970 1.00 0.00 N ATOM 9 CA SER A 2 -27.211 -6.673 -18.726 1.00 0.00 C ATOM 10 C SER A 2 -26.940 -6.811 -17.231 1.00 0.00 C ATOM 11 O SER A 2 -25.913 -6.352 -16.730 1.00 0.00 O ATOM 12 CB SER A 2 -26.288 -5.611 -19.327 1.00 0.00 C ATOM 13 OG SER A 2 -24.926 -5.954 -19.138 1.00 0.00 O ATOM 0 H SER A 2 -28.858 -5.375 -18.704 1.00 0.00 H new ATOM 0 HA SER A 2 -27.010 -7.632 -19.205 1.00 0.00 H new ATOM 0 HB2 SER A 2 -26.495 -5.505 -20.392 1.00 0.00 H new ATOM 0 HB3 SER A 2 -26.491 -4.645 -18.865 1.00 0.00 H new ATOM 0 HG SER A 2 -24.789 -6.251 -18.214 1.00 0.00 H new ATOM 19 N SER A 3 -27.868 -7.448 -16.524 1.00 0.00 N ATOM 20 CA SER A 3 -27.732 -7.645 -15.086 1.00 0.00 C ATOM 21 C SER A 3 -27.446 -9.108 -14.762 1.00 0.00 C ATOM 22 O SER A 3 -27.862 -10.009 -15.489 1.00 0.00 O ATOM 23 CB SER A 3 -29.002 -7.190 -14.365 1.00 0.00 C ATOM 24 OG SER A 3 -30.154 -7.788 -14.935 1.00 0.00 O ATOM 0 H SER A 3 -28.722 -7.836 -16.924 1.00 0.00 H new ATOM 0 HA SER A 3 -26.891 -7.044 -14.740 1.00 0.00 H new ATOM 0 HB2 SER A 3 -28.938 -7.451 -13.309 1.00 0.00 H new ATOM 0 HB3 SER A 3 -29.087 -6.105 -14.420 1.00 0.00 H new ATOM 0 HG SER A 3 -30.952 -7.483 -14.456 1.00 0.00 H new ATOM 30 N GLY A 4 -26.731 -9.336 -13.664 1.00 0.00 N ATOM 31 CA GLY A 4 -26.400 -10.691 -13.262 1.00 0.00 C ATOM 32 C GLY A 4 -25.064 -10.775 -12.552 1.00 0.00 C ATOM 33 O GLY A 4 -24.861 -10.137 -11.520 1.00 0.00 O ATOM 0 H GLY A 4 -26.375 -8.607 -13.046 1.00 0.00 H new ATOM 0 HA2 GLY A 4 -27.182 -11.073 -12.605 1.00 0.00 H new ATOM 0 HA3 GLY A 4 -26.381 -11.333 -14.142 1.00 0.00 H new ATOM 37 N SER A 5 -24.151 -11.568 -13.105 1.00 0.00 N ATOM 38 CA SER A 5 -22.828 -11.738 -12.514 1.00 0.00 C ATOM 39 C SER A 5 -22.267 -10.400 -12.044 1.00 0.00 C ATOM 40 O SER A 5 -21.947 -9.529 -12.853 1.00 0.00 O ATOM 41 CB SER A 5 -21.874 -12.377 -13.524 1.00 0.00 C ATOM 42 OG SER A 5 -22.365 -13.631 -13.967 1.00 0.00 O ATOM 0 H SER A 5 -24.303 -12.102 -13.960 1.00 0.00 H new ATOM 0 HA SER A 5 -22.925 -12.395 -11.650 1.00 0.00 H new ATOM 0 HB2 SER A 5 -21.744 -11.712 -14.378 1.00 0.00 H new ATOM 0 HB3 SER A 5 -20.892 -12.507 -13.069 1.00 0.00 H new ATOM 0 HG SER A 5 -21.738 -14.018 -14.613 1.00 0.00 H new ATOM 48 N SER A 6 -22.151 -10.243 -10.729 1.00 0.00 N ATOM 49 CA SER A 6 -21.632 -9.010 -10.149 1.00 0.00 C ATOM 50 C SER A 6 -21.144 -9.244 -8.722 1.00 0.00 C ATOM 51 O SER A 6 -21.868 -9.784 -7.887 1.00 0.00 O ATOM 52 CB SER A 6 -22.709 -7.924 -10.159 1.00 0.00 C ATOM 53 OG SER A 6 -23.101 -7.607 -11.484 1.00 0.00 O ATOM 0 H SER A 6 -22.410 -10.954 -10.045 1.00 0.00 H new ATOM 0 HA SER A 6 -20.788 -8.680 -10.754 1.00 0.00 H new ATOM 0 HB2 SER A 6 -23.576 -8.262 -9.591 1.00 0.00 H new ATOM 0 HB3 SER A 6 -22.332 -7.029 -9.664 1.00 0.00 H new ATOM 0 HG SER A 6 -22.457 -7.989 -12.116 1.00 0.00 H new ATOM 59 N GLY A 7 -19.908 -8.833 -8.451 1.00 0.00 N ATOM 60 CA GLY A 7 -19.343 -9.007 -7.126 1.00 0.00 C ATOM 61 C GLY A 7 -17.911 -8.517 -7.038 1.00 0.00 C ATOM 62 O GLY A 7 -17.058 -8.930 -7.822 1.00 0.00 O ATOM 0 H GLY A 7 -19.289 -8.383 -9.125 1.00 0.00 H new ATOM 0 HA2 GLY A 7 -19.953 -8.469 -6.401 1.00 0.00 H new ATOM 0 HA3 GLY A 7 -19.380 -10.062 -6.854 1.00 0.00 H new ATOM 66 N GLN A 8 -17.648 -7.632 -6.082 1.00 0.00 N ATOM 67 CA GLN A 8 -16.310 -7.083 -5.896 1.00 0.00 C ATOM 68 C GLN A 8 -15.435 -8.042 -5.096 1.00 0.00 C ATOM 69 O GLN A 8 -14.695 -7.627 -4.203 1.00 0.00 O ATOM 70 CB GLN A 8 -16.384 -5.730 -5.188 1.00 0.00 C ATOM 71 CG GLN A 8 -17.053 -5.793 -3.824 1.00 0.00 C ATOM 72 CD GLN A 8 -16.072 -6.089 -2.706 1.00 0.00 C ATOM 73 OE1 GLN A 8 -16.220 -7.072 -1.980 1.00 0.00 O ATOM 74 NE2 GLN A 8 -15.063 -5.239 -2.563 1.00 0.00 N ATOM 0 H GLN A 8 -18.344 -7.280 -5.424 1.00 0.00 H new ATOM 0 HA GLN A 8 -15.861 -6.945 -6.880 1.00 0.00 H new ATOM 0 HB2 GLN A 8 -15.375 -5.335 -5.071 1.00 0.00 H new ATOM 0 HB3 GLN A 8 -16.930 -5.028 -5.819 1.00 0.00 H new ATOM 0 HG2 GLN A 8 -17.551 -4.844 -3.624 1.00 0.00 H new ATOM 0 HG3 GLN A 8 -17.825 -6.562 -3.838 1.00 0.00 H new ATOM 0 HE21 GLN A 8 -14.979 -4.437 -3.188 1.00 0.00 H new ATOM 0 HE22 GLN A 8 -14.371 -5.388 -1.828 1.00 0.00 H new ATOM 83 N LYS A 9 -15.524 -9.327 -5.420 1.00 0.00 N ATOM 84 CA LYS A 9 -14.740 -10.347 -4.732 1.00 0.00 C ATOM 85 C LYS A 9 -13.246 -10.112 -4.933 1.00 0.00 C ATOM 86 O LYS A 9 -12.503 -9.927 -3.970 1.00 0.00 O ATOM 87 CB LYS A 9 -15.121 -11.740 -5.238 1.00 0.00 C ATOM 88 CG LYS A 9 -16.467 -12.225 -4.729 1.00 0.00 C ATOM 89 CD LYS A 9 -16.334 -12.942 -3.396 1.00 0.00 C ATOM 90 CE LYS A 9 -17.694 -13.295 -2.814 1.00 0.00 C ATOM 91 NZ LYS A 9 -17.573 -14.138 -1.592 1.00 0.00 N ATOM 0 H LYS A 9 -16.132 -9.688 -6.155 1.00 0.00 H new ATOM 0 HA LYS A 9 -14.960 -10.282 -3.666 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -15.136 -11.730 -6.328 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -14.351 -12.450 -4.937 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -17.143 -11.377 -4.621 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -16.913 -12.897 -5.462 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -15.747 -13.851 -3.528 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -15.790 -12.310 -2.694 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -18.234 -12.380 -2.572 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -18.283 -13.824 -3.563 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -18.522 -14.357 -1.226 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -17.080 -15.023 -1.828 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -17.033 -13.624 -0.868 1.00 0.00 H new ATOM 105 N GLU A 10 -12.815 -10.120 -6.191 1.00 0.00 N ATOM 106 CA GLU A 10 -11.409 -9.907 -6.516 1.00 0.00 C ATOM 107 C GLU A 10 -11.003 -8.459 -6.253 1.00 0.00 C ATOM 108 O GLU A 10 -11.628 -7.526 -6.756 1.00 0.00 O ATOM 109 CB GLU A 10 -11.142 -10.265 -7.980 1.00 0.00 C ATOM 110 CG GLU A 10 -10.800 -11.729 -8.195 1.00 0.00 C ATOM 111 CD GLU A 10 -10.717 -12.100 -9.663 1.00 0.00 C ATOM 112 OE1 GLU A 10 -11.779 -12.338 -10.276 1.00 0.00 O ATOM 113 OE2 GLU A 10 -9.591 -12.150 -10.200 1.00 0.00 O ATOM 0 H GLU A 10 -13.418 -10.271 -7.000 1.00 0.00 H new ATOM 0 HA GLU A 10 -10.812 -10.556 -5.875 1.00 0.00 H new ATOM 0 HB2 GLU A 10 -12.022 -10.015 -8.573 1.00 0.00 H new ATOM 0 HB3 GLU A 10 -10.322 -9.651 -8.352 1.00 0.00 H new ATOM 0 HG2 GLU A 10 -9.847 -11.950 -7.714 1.00 0.00 H new ATOM 0 HG3 GLU A 10 -11.553 -12.349 -7.710 1.00 0.00 H new ATOM 120 N LYS A 11 -9.952 -8.281 -5.461 1.00 0.00 N ATOM 121 CA LYS A 11 -9.460 -6.949 -5.130 1.00 0.00 C ATOM 122 C LYS A 11 -7.952 -6.858 -5.340 1.00 0.00 C ATOM 123 O LYS A 11 -7.223 -7.823 -5.105 1.00 0.00 O ATOM 124 CB LYS A 11 -9.805 -6.601 -3.680 1.00 0.00 C ATOM 125 CG LYS A 11 -9.257 -7.594 -2.669 1.00 0.00 C ATOM 126 CD LYS A 11 -10.083 -7.604 -1.394 1.00 0.00 C ATOM 127 CE LYS A 11 -9.563 -6.592 -0.385 1.00 0.00 C ATOM 128 NZ LYS A 11 -8.389 -7.114 0.369 1.00 0.00 N ATOM 0 H LYS A 11 -9.424 -9.043 -5.036 1.00 0.00 H new ATOM 0 HA LYS A 11 -9.946 -6.234 -5.795 1.00 0.00 H new ATOM 0 HB2 LYS A 11 -9.415 -5.609 -3.451 1.00 0.00 H new ATOM 0 HB3 LYS A 11 -10.889 -6.550 -3.576 1.00 0.00 H new ATOM 0 HG2 LYS A 11 -9.249 -8.593 -3.106 1.00 0.00 H new ATOM 0 HG3 LYS A 11 -8.224 -7.341 -2.432 1.00 0.00 H new ATOM 0 HD2 LYS A 11 -11.123 -7.381 -1.631 1.00 0.00 H new ATOM 0 HD3 LYS A 11 -10.063 -8.601 -0.954 1.00 0.00 H new ATOM 0 HE2 LYS A 11 -9.284 -5.674 -0.902 1.00 0.00 H new ATOM 0 HE3 LYS A 11 -10.359 -6.334 0.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 11 -8.639 -7.215 1.373 1.00 0.00 H new ATOM 0 HZ2 LYS A 11 -8.114 -8.041 -0.015 1.00 0.00 H new ATOM 0 HZ3 LYS A 11 -7.593 -6.451 0.275 1.00 0.00 H new ATOM 142 N CYS A 12 -7.490 -5.694 -5.782 1.00 0.00 N ATOM 143 CA CYS A 12 -6.068 -5.477 -6.024 1.00 0.00 C ATOM 144 C CYS A 12 -5.674 -4.040 -5.698 1.00 0.00 C ATOM 145 O CYS A 12 -6.252 -3.091 -6.229 1.00 0.00 O ATOM 146 CB CYS A 12 -5.722 -5.797 -7.479 1.00 0.00 C ATOM 147 SG CYS A 12 -5.693 -7.564 -7.860 1.00 0.00 S ATOM 0 H CYS A 12 -8.079 -4.886 -5.980 1.00 0.00 H new ATOM 0 HA CYS A 12 -5.507 -6.145 -5.370 1.00 0.00 H new ATOM 0 HB2 CYS A 12 -6.447 -5.308 -8.130 1.00 0.00 H new ATOM 0 HB3 CYS A 12 -4.746 -5.370 -7.711 1.00 0.00 H new ATOM 0 HG CYS A 12 -6.297 -8.222 -6.915 1.00 0.00 H new ATOM 153 N PHE A 13 -4.687 -3.887 -4.821 1.00 0.00 N ATOM 154 CA PHE A 13 -4.217 -2.566 -4.422 1.00 0.00 C ATOM 155 C PHE A 13 -2.955 -2.183 -5.189 1.00 0.00 C ATOM 156 O PHE A 13 -1.856 -2.630 -4.862 1.00 0.00 O ATOM 157 CB PHE A 13 -3.943 -2.532 -2.917 1.00 0.00 C ATOM 158 CG PHE A 13 -5.084 -3.047 -2.087 1.00 0.00 C ATOM 159 CD1 PHE A 13 -5.375 -4.401 -2.050 1.00 0.00 C ATOM 160 CD2 PHE A 13 -5.867 -2.177 -1.345 1.00 0.00 C ATOM 161 CE1 PHE A 13 -6.425 -4.878 -1.288 1.00 0.00 C ATOM 162 CE2 PHE A 13 -6.918 -2.648 -0.581 1.00 0.00 C ATOM 163 CZ PHE A 13 -7.197 -4.000 -0.552 1.00 0.00 C ATOM 0 H PHE A 13 -4.197 -4.662 -4.373 1.00 0.00 H new ATOM 0 HA PHE A 13 -4.998 -1.843 -4.659 1.00 0.00 H new ATOM 0 HB2 PHE A 13 -3.053 -3.125 -2.705 1.00 0.00 H new ATOM 0 HB3 PHE A 13 -3.722 -1.507 -2.619 1.00 0.00 H new ATOM 0 HD1 PHE A 13 -4.774 -5.092 -2.623 1.00 0.00 H new ATOM 0 HD2 PHE A 13 -5.653 -1.119 -1.364 1.00 0.00 H new ATOM 0 HE1 PHE A 13 -6.642 -5.936 -1.268 1.00 0.00 H new ATOM 0 HE2 PHE A 13 -7.520 -1.959 -0.007 1.00 0.00 H new ATOM 0 HZ PHE A 13 -8.017 -4.370 0.045 1.00 0.00 H new ATOM 173 N LYS A 14 -3.122 -1.352 -6.213 1.00 0.00 N ATOM 174 CA LYS A 14 -1.998 -0.906 -7.028 1.00 0.00 C ATOM 175 C LYS A 14 -1.686 0.564 -6.767 1.00 0.00 C ATOM 176 O LYS A 14 -2.547 1.430 -6.927 1.00 0.00 O ATOM 177 CB LYS A 14 -2.303 -1.118 -8.512 1.00 0.00 C ATOM 178 CG LYS A 14 -1.063 -1.146 -9.390 1.00 0.00 C ATOM 179 CD LYS A 14 -1.404 -1.511 -10.825 1.00 0.00 C ATOM 180 CE LYS A 14 -0.151 -1.775 -11.645 1.00 0.00 C ATOM 181 NZ LYS A 14 -0.444 -1.833 -13.104 1.00 0.00 N ATOM 0 H LYS A 14 -4.025 -0.974 -6.498 1.00 0.00 H new ATOM 0 HA LYS A 14 -1.125 -1.498 -6.754 1.00 0.00 H new ATOM 0 HB2 LYS A 14 -2.845 -2.056 -8.633 1.00 0.00 H new ATOM 0 HB3 LYS A 14 -2.964 -0.322 -8.856 1.00 0.00 H new ATOM 0 HG2 LYS A 14 -0.578 -0.170 -9.367 1.00 0.00 H new ATOM 0 HG3 LYS A 14 -0.349 -1.866 -8.990 1.00 0.00 H new ATOM 0 HD2 LYS A 14 -2.040 -2.396 -10.835 1.00 0.00 H new ATOM 0 HD3 LYS A 14 -1.975 -0.703 -11.281 1.00 0.00 H new ATOM 0 HE2 LYS A 14 0.581 -0.990 -11.453 1.00 0.00 H new ATOM 0 HE3 LYS A 14 0.299 -2.716 -11.327 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 0.436 -2.015 -13.628 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 -1.123 -2.598 -13.292 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 -0.850 -0.927 -13.413 1.00 0.00 H new ATOM 195 N CYS A 15 -0.449 0.839 -6.366 1.00 0.00 N ATOM 196 CA CYS A 15 -0.022 2.204 -6.084 1.00 0.00 C ATOM 197 C CYS A 15 -0.299 3.117 -7.275 1.00 0.00 C ATOM 198 O CYS A 15 -0.779 2.670 -8.315 1.00 0.00 O ATOM 199 CB CYS A 15 1.468 2.234 -5.740 1.00 0.00 C ATOM 200 SG CYS A 15 1.940 3.568 -4.593 1.00 0.00 S ATOM 0 H CYS A 15 0.275 0.134 -6.229 1.00 0.00 H new ATOM 0 HA CYS A 15 -0.592 2.567 -5.229 1.00 0.00 H new ATOM 0 HB2 CYS A 15 1.748 1.276 -5.301 1.00 0.00 H new ATOM 0 HB3 CYS A 15 2.040 2.342 -6.661 1.00 0.00 H new ATOM 205 N ASN A 16 0.009 4.400 -7.113 1.00 0.00 N ATOM 206 CA ASN A 16 -0.207 5.377 -8.175 1.00 0.00 C ATOM 207 C ASN A 16 1.121 5.834 -8.771 1.00 0.00 C ATOM 208 O ASN A 16 1.338 5.738 -9.979 1.00 0.00 O ATOM 209 CB ASN A 16 -0.979 6.584 -7.637 1.00 0.00 C ATOM 210 CG ASN A 16 -2.410 6.238 -7.273 1.00 0.00 C ATOM 211 OD1 ASN A 16 -2.657 5.372 -6.434 1.00 0.00 O ATOM 212 ND2 ASN A 16 -3.361 6.916 -7.905 1.00 0.00 N ATOM 0 H ASN A 16 0.408 4.787 -6.258 1.00 0.00 H new ATOM 0 HA ASN A 16 -0.793 4.900 -8.960 1.00 0.00 H new ATOM 0 HB2 ASN A 16 -0.468 6.977 -6.758 1.00 0.00 H new ATOM 0 HB3 ASN A 16 -0.979 7.376 -8.386 1.00 0.00 H new ATOM 0 HD21 ASN A 16 -4.343 6.727 -7.702 1.00 0.00 H new ATOM 0 HD22 ASN A 16 -3.110 7.626 -8.593 1.00 0.00 H new ATOM 219 N LYS A 17 2.007 6.332 -7.916 1.00 0.00 N ATOM 220 CA LYS A 17 3.315 6.803 -8.356 1.00 0.00 C ATOM 221 C LYS A 17 4.102 5.678 -9.022 1.00 0.00 C ATOM 222 O LYS A 17 4.333 5.700 -10.231 1.00 0.00 O ATOM 223 CB LYS A 17 4.106 7.359 -7.169 1.00 0.00 C ATOM 224 CG LYS A 17 3.885 8.844 -6.934 1.00 0.00 C ATOM 225 CD LYS A 17 2.495 9.121 -6.386 1.00 0.00 C ATOM 226 CE LYS A 17 2.442 8.927 -4.878 1.00 0.00 C ATOM 227 NZ LYS A 17 2.766 10.182 -4.146 1.00 0.00 N ATOM 0 H LYS A 17 1.843 6.420 -6.913 1.00 0.00 H new ATOM 0 HA LYS A 17 3.161 7.597 -9.086 1.00 0.00 H new ATOM 0 HB2 LYS A 17 3.827 6.812 -6.269 1.00 0.00 H new ATOM 0 HB3 LYS A 17 5.168 7.180 -7.335 1.00 0.00 H new ATOM 0 HG2 LYS A 17 4.634 9.218 -6.236 1.00 0.00 H new ATOM 0 HG3 LYS A 17 4.023 9.386 -7.870 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.202 10.141 -6.633 1.00 0.00 H new ATOM 0 HD3 LYS A 17 1.775 8.457 -6.865 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.448 8.585 -4.591 1.00 0.00 H new ATOM 0 HE3 LYS A 17 3.144 8.145 -4.587 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.719 10.008 -3.122 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.725 10.495 -4.401 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 2.081 10.921 -4.404 1.00 0.00 H new ATOM 241 N CYS A 18 4.511 4.696 -8.225 1.00 0.00 N ATOM 242 CA CYS A 18 5.272 3.563 -8.737 1.00 0.00 C ATOM 243 C CYS A 18 4.366 2.601 -9.501 1.00 0.00 C ATOM 244 O CYS A 18 4.782 1.991 -10.485 1.00 0.00 O ATOM 245 CB CYS A 18 5.964 2.826 -7.589 1.00 0.00 C ATOM 246 SG CYS A 18 4.819 2.137 -6.350 1.00 0.00 S ATOM 0 H CYS A 18 4.328 4.662 -7.222 1.00 0.00 H new ATOM 0 HA CYS A 18 6.028 3.945 -9.423 1.00 0.00 H new ATOM 0 HB2 CYS A 18 6.566 2.016 -8.002 1.00 0.00 H new ATOM 0 HB3 CYS A 18 6.650 3.512 -7.092 1.00 0.00 H new ATOM 251 N GLU A 19 3.126 2.471 -9.039 1.00 0.00 N ATOM 252 CA GLU A 19 2.162 1.583 -9.678 1.00 0.00 C ATOM 253 C GLU A 19 2.518 0.121 -9.425 1.00 0.00 C ATOM 254 O GLU A 19 2.467 -0.709 -10.333 1.00 0.00 O ATOM 255 CB GLU A 19 2.108 1.853 -11.184 1.00 0.00 C ATOM 256 CG GLU A 19 2.030 3.329 -11.535 1.00 0.00 C ATOM 257 CD GLU A 19 2.108 3.577 -13.029 1.00 0.00 C ATOM 258 OE1 GLU A 19 3.018 3.018 -13.677 1.00 0.00 O ATOM 259 OE2 GLU A 19 1.259 4.330 -13.551 1.00 0.00 O ATOM 0 H GLU A 19 2.766 2.969 -8.225 1.00 0.00 H new ATOM 0 HA GLU A 19 1.181 1.780 -9.245 1.00 0.00 H new ATOM 0 HB2 GLU A 19 2.992 1.423 -11.654 1.00 0.00 H new ATOM 0 HB3 GLU A 19 1.243 1.342 -11.606 1.00 0.00 H new ATOM 0 HG2 GLU A 19 1.097 3.742 -11.150 1.00 0.00 H new ATOM 0 HG3 GLU A 19 2.842 3.860 -11.039 1.00 0.00 H new ATOM 266 N LYS A 20 2.879 -0.187 -8.184 1.00 0.00 N ATOM 267 CA LYS A 20 3.243 -1.548 -7.808 1.00 0.00 C ATOM 268 C LYS A 20 2.078 -2.253 -7.122 1.00 0.00 C ATOM 269 O LYS A 20 1.501 -1.736 -6.165 1.00 0.00 O ATOM 270 CB LYS A 20 4.461 -1.535 -6.882 1.00 0.00 C ATOM 271 CG LYS A 20 5.788 -1.579 -7.620 1.00 0.00 C ATOM 272 CD LYS A 20 6.923 -2.002 -6.703 1.00 0.00 C ATOM 273 CE LYS A 20 8.217 -2.205 -7.475 1.00 0.00 C ATOM 274 NZ LYS A 20 8.349 -3.600 -7.981 1.00 0.00 N ATOM 0 H LYS A 20 2.927 0.488 -7.421 1.00 0.00 H new ATOM 0 HA LYS A 20 3.491 -2.095 -8.718 1.00 0.00 H new ATOM 0 HB2 LYS A 20 4.428 -0.637 -6.265 1.00 0.00 H new ATOM 0 HB3 LYS A 20 4.402 -2.388 -6.207 1.00 0.00 H new ATOM 0 HG2 LYS A 20 5.717 -2.274 -8.457 1.00 0.00 H new ATOM 0 HG3 LYS A 20 6.005 -0.596 -8.039 1.00 0.00 H new ATOM 0 HD2 LYS A 20 7.072 -1.244 -5.934 1.00 0.00 H new ATOM 0 HD3 LYS A 20 6.654 -2.927 -6.192 1.00 0.00 H new ATOM 0 HE2 LYS A 20 8.252 -1.510 -8.314 1.00 0.00 H new ATOM 0 HE3 LYS A 20 9.065 -1.971 -6.831 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 9.244 -3.697 -8.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 8.341 -4.262 -7.179 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 7.554 -3.816 -8.616 1.00 0.00 H new ATOM 288 N THR A 21 1.735 -3.439 -7.617 1.00 0.00 N ATOM 289 CA THR A 21 0.639 -4.215 -7.052 1.00 0.00 C ATOM 290 C THR A 21 1.041 -4.850 -5.726 1.00 0.00 C ATOM 291 O THR A 21 2.146 -5.376 -5.588 1.00 0.00 O ATOM 292 CB THR A 21 0.177 -5.322 -8.019 1.00 0.00 C ATOM 293 OG1 THR A 21 1.307 -6.069 -8.484 1.00 0.00 O ATOM 294 CG2 THR A 21 -0.567 -4.728 -9.206 1.00 0.00 C ATOM 0 H THR A 21 2.201 -3.882 -8.408 1.00 0.00 H new ATOM 0 HA THR A 21 -0.185 -3.522 -6.885 1.00 0.00 H new ATOM 0 HB THR A 21 -0.500 -5.985 -7.480 1.00 0.00 H new ATOM 0 HG1 THR A 21 1.005 -6.772 -9.097 1.00 0.00 H new ATOM 0 HG21 THR A 21 -0.883 -5.529 -9.875 1.00 0.00 H new ATOM 0 HG22 THR A 21 -1.443 -4.184 -8.851 1.00 0.00 H new ATOM 0 HG23 THR A 21 0.091 -4.045 -9.743 1.00 0.00 H new ATOM 302 N PHE A 22 0.138 -4.799 -4.753 1.00 0.00 N ATOM 303 CA PHE A 22 0.399 -5.370 -3.437 1.00 0.00 C ATOM 304 C PHE A 22 -0.618 -6.457 -3.103 1.00 0.00 C ATOM 305 O PHE A 22 -1.539 -6.719 -3.877 1.00 0.00 O ATOM 306 CB PHE A 22 0.363 -4.277 -2.367 1.00 0.00 C ATOM 307 CG PHE A 22 1.514 -3.316 -2.452 1.00 0.00 C ATOM 308 CD1 PHE A 22 1.437 -2.190 -3.255 1.00 0.00 C ATOM 309 CD2 PHE A 22 2.675 -3.539 -1.728 1.00 0.00 C ATOM 310 CE1 PHE A 22 2.495 -1.305 -3.336 1.00 0.00 C ATOM 311 CE2 PHE A 22 3.737 -2.658 -1.804 1.00 0.00 C ATOM 312 CZ PHE A 22 3.646 -1.539 -2.609 1.00 0.00 C ATOM 0 H PHE A 22 -0.781 -4.368 -4.851 1.00 0.00 H new ATOM 0 HA PHE A 22 1.392 -5.819 -3.455 1.00 0.00 H new ATOM 0 HB2 PHE A 22 -0.571 -3.722 -2.458 1.00 0.00 H new ATOM 0 HB3 PHE A 22 0.362 -4.744 -1.382 1.00 0.00 H new ATOM 0 HD1 PHE A 22 0.539 -2.002 -3.825 1.00 0.00 H new ATOM 0 HD2 PHE A 22 2.750 -4.412 -1.097 1.00 0.00 H new ATOM 0 HE1 PHE A 22 2.422 -0.431 -3.967 1.00 0.00 H new ATOM 0 HE2 PHE A 22 4.636 -2.844 -1.235 1.00 0.00 H new ATOM 0 HZ PHE A 22 4.474 -0.848 -2.670 1.00 0.00 H new ATOM 322 N SER A 23 -0.444 -7.088 -1.946 1.00 0.00 N ATOM 323 CA SER A 23 -1.344 -8.150 -1.512 1.00 0.00 C ATOM 324 C SER A 23 -2.416 -7.604 -0.573 1.00 0.00 C ATOM 325 O SER A 23 -3.609 -7.837 -0.773 1.00 0.00 O ATOM 326 CB SER A 23 -0.556 -9.260 -0.813 1.00 0.00 C ATOM 327 OG SER A 23 0.187 -10.023 -1.747 1.00 0.00 O ATOM 0 H SER A 23 0.312 -6.882 -1.293 1.00 0.00 H new ATOM 0 HA SER A 23 -1.834 -8.561 -2.395 1.00 0.00 H new ATOM 0 HB2 SER A 23 0.119 -8.823 -0.077 1.00 0.00 H new ATOM 0 HB3 SER A 23 -1.242 -9.911 -0.270 1.00 0.00 H new ATOM 0 HG SER A 23 0.683 -10.724 -1.276 1.00 0.00 H new ATOM 333 N CYS A 24 -1.983 -6.875 0.450 1.00 0.00 N ATOM 334 CA CYS A 24 -2.904 -6.296 1.420 1.00 0.00 C ATOM 335 C CYS A 24 -3.050 -4.793 1.202 1.00 0.00 C ATOM 336 O CYS A 24 -2.416 -4.221 0.315 1.00 0.00 O ATOM 337 CB CYS A 24 -2.418 -6.572 2.844 1.00 0.00 C ATOM 338 SG CYS A 24 -2.682 -8.273 3.397 1.00 0.00 S ATOM 0 H CYS A 24 -1.000 -6.671 0.629 1.00 0.00 H new ATOM 0 HA CYS A 24 -3.880 -6.762 1.280 1.00 0.00 H new ATOM 0 HB2 CYS A 24 -1.354 -6.343 2.904 1.00 0.00 H new ATOM 0 HB3 CYS A 24 -2.929 -5.895 3.529 1.00 0.00 H new ATOM 0 HG CYS A 24 -2.237 -8.409 4.611 1.00 0.00 H new ATOM 344 N SER A 25 -3.890 -4.161 2.015 1.00 0.00 N ATOM 345 CA SER A 25 -4.123 -2.726 1.907 1.00 0.00 C ATOM 346 C SER A 25 -3.143 -1.949 2.782 1.00 0.00 C ATOM 347 O SER A 25 -2.401 -1.095 2.296 1.00 0.00 O ATOM 348 CB SER A 25 -5.560 -2.390 2.310 1.00 0.00 C ATOM 349 OG SER A 25 -6.003 -1.202 1.676 1.00 0.00 O ATOM 0 H SER A 25 -4.420 -4.620 2.756 1.00 0.00 H new ATOM 0 HA SER A 25 -3.966 -2.434 0.868 1.00 0.00 H new ATOM 0 HB2 SER A 25 -6.219 -3.216 2.042 1.00 0.00 H new ATOM 0 HB3 SER A 25 -5.620 -2.272 3.392 1.00 0.00 H new ATOM 0 HG SER A 25 -6.034 -1.341 0.706 1.00 0.00 H new ATOM 355 N LYS A 26 -3.147 -2.251 4.075 1.00 0.00 N ATOM 356 CA LYS A 26 -2.259 -1.584 5.020 1.00 0.00 C ATOM 357 C LYS A 26 -0.845 -1.481 4.457 1.00 0.00 C ATOM 358 O LYS A 26 -0.142 -0.497 4.694 1.00 0.00 O ATOM 359 CB LYS A 26 -2.236 -2.340 6.351 1.00 0.00 C ATOM 360 CG LYS A 26 -1.567 -3.701 6.266 1.00 0.00 C ATOM 361 CD LYS A 26 -1.296 -4.276 7.646 1.00 0.00 C ATOM 362 CE LYS A 26 -0.005 -3.729 8.235 1.00 0.00 C ATOM 363 NZ LYS A 26 -0.001 -3.799 9.723 1.00 0.00 N ATOM 0 H LYS A 26 -3.756 -2.954 4.494 1.00 0.00 H new ATOM 0 HA LYS A 26 -2.639 -0.576 5.188 1.00 0.00 H new ATOM 0 HB2 LYS A 26 -1.716 -1.735 7.094 1.00 0.00 H new ATOM 0 HB3 LYS A 26 -3.259 -2.469 6.704 1.00 0.00 H new ATOM 0 HG2 LYS A 26 -2.203 -4.385 5.704 1.00 0.00 H new ATOM 0 HG3 LYS A 26 -0.630 -3.613 5.717 1.00 0.00 H new ATOM 0 HD2 LYS A 26 -2.128 -4.040 8.309 1.00 0.00 H new ATOM 0 HD3 LYS A 26 -1.237 -5.363 7.583 1.00 0.00 H new ATOM 0 HE2 LYS A 26 0.841 -4.293 7.843 1.00 0.00 H new ATOM 0 HE3 LYS A 26 0.128 -2.694 7.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 26 0.896 -3.417 10.086 1.00 0.00 H new ATOM 0 HZ2 LYS A 26 -0.793 -3.240 10.099 1.00 0.00 H new ATOM 0 HZ3 LYS A 26 -0.103 -4.789 10.024 1.00 0.00 H new ATOM 377 N TYR A 27 -0.434 -2.500 3.711 1.00 0.00 N ATOM 378 CA TYR A 27 0.897 -2.524 3.116 1.00 0.00 C ATOM 379 C TYR A 27 1.065 -1.386 2.113 1.00 0.00 C ATOM 380 O TYR A 27 2.118 -0.750 2.049 1.00 0.00 O ATOM 381 CB TYR A 27 1.146 -3.867 2.427 1.00 0.00 C ATOM 382 CG TYR A 27 1.595 -4.958 3.373 1.00 0.00 C ATOM 383 CD1 TYR A 27 0.726 -5.485 4.320 1.00 0.00 C ATOM 384 CD2 TYR A 27 2.888 -5.463 3.318 1.00 0.00 C ATOM 385 CE1 TYR A 27 1.132 -6.481 5.186 1.00 0.00 C ATOM 386 CE2 TYR A 27 3.303 -6.461 4.179 1.00 0.00 C ATOM 387 CZ TYR A 27 2.421 -6.966 5.112 1.00 0.00 C ATOM 388 OH TYR A 27 2.829 -7.960 5.972 1.00 0.00 O ATOM 0 H TYR A 27 -1.003 -3.321 3.504 1.00 0.00 H new ATOM 0 HA TYR A 27 1.627 -2.392 3.914 1.00 0.00 H new ATOM 0 HB2 TYR A 27 0.231 -4.185 1.927 1.00 0.00 H new ATOM 0 HB3 TYR A 27 1.902 -3.734 1.653 1.00 0.00 H new ATOM 0 HD1 TYR A 27 -0.285 -5.109 4.380 1.00 0.00 H new ATOM 0 HD2 TYR A 27 3.581 -5.069 2.590 1.00 0.00 H new ATOM 0 HE1 TYR A 27 0.444 -6.878 5.917 1.00 0.00 H new ATOM 0 HE2 TYR A 27 4.311 -6.843 4.122 1.00 0.00 H new ATOM 0 HH TYR A 27 3.764 -8.189 5.787 1.00 0.00 H new ATOM 398 N LEU A 28 0.021 -1.136 1.332 1.00 0.00 N ATOM 399 CA LEU A 28 0.050 -0.074 0.332 1.00 0.00 C ATOM 400 C LEU A 28 -0.044 1.298 0.991 1.00 0.00 C ATOM 401 O LEU A 28 0.862 2.122 0.867 1.00 0.00 O ATOM 402 CB LEU A 28 -1.096 -0.254 -0.665 1.00 0.00 C ATOM 403 CG LEU A 28 -1.321 0.899 -1.644 1.00 0.00 C ATOM 404 CD1 LEU A 28 -0.107 1.082 -2.542 1.00 0.00 C ATOM 405 CD2 LEU A 28 -2.571 0.656 -2.477 1.00 0.00 C ATOM 0 H LEU A 28 -0.857 -1.654 1.371 1.00 0.00 H new ATOM 0 HA LEU A 28 0.999 -0.136 -0.200 1.00 0.00 H new ATOM 0 HB2 LEU A 28 -0.912 -1.162 -1.240 1.00 0.00 H new ATOM 0 HB3 LEU A 28 -2.017 -0.413 -0.104 1.00 0.00 H new ATOM 0 HG LEU A 28 -1.464 1.814 -1.070 1.00 0.00 H new ATOM 0 HD11 LEU A 28 -0.286 1.907 -3.232 1.00 0.00 H new ATOM 0 HD12 LEU A 28 0.768 1.303 -1.931 1.00 0.00 H new ATOM 0 HD13 LEU A 28 0.068 0.167 -3.108 1.00 0.00 H new ATOM 0 HD21 LEU A 28 -2.715 1.487 -3.168 1.00 0.00 H new ATOM 0 HD22 LEU A 28 -2.458 -0.270 -3.041 1.00 0.00 H new ATOM 0 HD23 LEU A 28 -3.437 0.577 -1.819 1.00 0.00 H new ATOM 417 N THR A 29 -1.146 1.536 1.695 1.00 0.00 N ATOM 418 CA THR A 29 -1.359 2.808 2.375 1.00 0.00 C ATOM 419 C THR A 29 -0.060 3.335 2.973 1.00 0.00 C ATOM 420 O THR A 29 0.339 4.470 2.711 1.00 0.00 O ATOM 421 CB THR A 29 -2.410 2.678 3.493 1.00 0.00 C ATOM 422 OG1 THR A 29 -3.634 2.162 2.957 1.00 0.00 O ATOM 423 CG2 THR A 29 -2.667 4.024 4.153 1.00 0.00 C ATOM 0 H THR A 29 -1.905 0.864 1.809 1.00 0.00 H new ATOM 0 HA THR A 29 -1.722 3.511 1.625 1.00 0.00 H new ATOM 0 HB THR A 29 -2.025 1.990 4.246 1.00 0.00 H new ATOM 0 HG1 THR A 29 -4.297 2.081 3.674 1.00 0.00 H new ATOM 0 HG21 THR A 29 -3.413 3.907 4.939 1.00 0.00 H new ATOM 0 HG22 THR A 29 -1.740 4.400 4.585 1.00 0.00 H new ATOM 0 HG23 THR A 29 -3.033 4.731 3.408 1.00 0.00 H new ATOM 431 N GLN A 30 0.596 2.505 3.777 1.00 0.00 N ATOM 432 CA GLN A 30 1.851 2.889 4.412 1.00 0.00 C ATOM 433 C GLN A 30 2.942 3.115 3.370 1.00 0.00 C ATOM 434 O GLN A 30 3.655 4.119 3.411 1.00 0.00 O ATOM 435 CB GLN A 30 2.294 1.814 5.406 1.00 0.00 C ATOM 436 CG GLN A 30 3.483 2.227 6.259 1.00 0.00 C ATOM 437 CD GLN A 30 3.593 1.419 7.537 1.00 0.00 C ATOM 438 OE1 GLN A 30 2.751 1.529 8.429 1.00 0.00 O ATOM 439 NE2 GLN A 30 4.634 0.600 7.632 1.00 0.00 N ATOM 0 H GLN A 30 0.279 1.562 4.004 1.00 0.00 H new ATOM 0 HA GLN A 30 1.686 3.824 4.948 1.00 0.00 H new ATOM 0 HB2 GLN A 30 1.457 1.568 6.059 1.00 0.00 H new ATOM 0 HB3 GLN A 30 2.548 0.907 4.858 1.00 0.00 H new ATOM 0 HG2 GLN A 30 4.399 2.110 5.680 1.00 0.00 H new ATOM 0 HG3 GLN A 30 3.396 3.285 6.509 1.00 0.00 H new ATOM 0 HE21 GLN A 30 5.308 0.541 6.868 1.00 0.00 H new ATOM 0 HE22 GLN A 30 4.760 0.030 8.469 1.00 0.00 H new ATOM 448 N HIS A 31 3.067 2.176 2.438 1.00 0.00 N ATOM 449 CA HIS A 31 4.071 2.274 1.384 1.00 0.00 C ATOM 450 C HIS A 31 4.001 3.631 0.691 1.00 0.00 C ATOM 451 O HIS A 31 5.001 4.340 0.593 1.00 0.00 O ATOM 452 CB HIS A 31 3.878 1.154 0.361 1.00 0.00 C ATOM 453 CG HIS A 31 4.377 1.500 -1.007 1.00 0.00 C ATOM 454 ND1 HIS A 31 5.537 0.978 -1.540 1.00 0.00 N ATOM 455 CD2 HIS A 31 3.867 2.321 -1.955 1.00 0.00 C ATOM 456 CE1 HIS A 31 5.719 1.463 -2.755 1.00 0.00 C ATOM 457 NE2 HIS A 31 4.720 2.281 -3.031 1.00 0.00 N ATOM 0 H HIS A 31 2.486 1.339 2.391 1.00 0.00 H new ATOM 0 HA HIS A 31 5.055 2.171 1.842 1.00 0.00 H new ATOM 0 HB2 HIS A 31 4.394 0.260 0.712 1.00 0.00 H new ATOM 0 HB3 HIS A 31 2.818 0.907 0.300 1.00 0.00 H new ATOM 0 HD1 HIS A 31 6.158 0.320 -1.069 1.00 0.00 H new ATOM 0 HD2 HIS A 31 2.958 2.900 -1.879 1.00 0.00 H new ATOM 0 HE1 HIS A 31 6.545 1.230 -3.411 1.00 0.00 H new ATOM 465 N GLU A 32 2.812 3.983 0.210 1.00 0.00 N ATOM 466 CA GLU A 32 2.613 5.254 -0.477 1.00 0.00 C ATOM 467 C GLU A 32 3.490 6.345 0.133 1.00 0.00 C ATOM 468 O GLU A 32 4.022 7.198 -0.577 1.00 0.00 O ATOM 469 CB GLU A 32 1.142 5.670 -0.410 1.00 0.00 C ATOM 470 CG GLU A 32 0.205 4.706 -1.117 1.00 0.00 C ATOM 471 CD GLU A 32 -1.256 5.063 -0.920 1.00 0.00 C ATOM 472 OE1 GLU A 32 -1.565 6.269 -0.822 1.00 0.00 O ATOM 473 OE2 GLU A 32 -2.090 4.135 -0.863 1.00 0.00 O ATOM 0 H GLU A 32 1.974 3.407 0.283 1.00 0.00 H new ATOM 0 HA GLU A 32 2.899 5.123 -1.521 1.00 0.00 H new ATOM 0 HB2 GLU A 32 0.844 5.753 0.635 1.00 0.00 H new ATOM 0 HB3 GLU A 32 1.033 6.660 -0.852 1.00 0.00 H new ATOM 0 HG2 GLU A 32 0.433 4.699 -2.183 1.00 0.00 H new ATOM 0 HG3 GLU A 32 0.382 3.696 -0.747 1.00 0.00 H new ATOM 480 N ARG A 33 3.635 6.310 1.454 1.00 0.00 N ATOM 481 CA ARG A 33 4.444 7.295 2.160 1.00 0.00 C ATOM 482 C ARG A 33 5.797 7.478 1.477 1.00 0.00 C ATOM 483 O ARG A 33 6.216 8.601 1.199 1.00 0.00 O ATOM 484 CB ARG A 33 4.649 6.870 3.615 1.00 0.00 C ATOM 485 CG ARG A 33 3.350 6.633 4.369 1.00 0.00 C ATOM 486 CD ARG A 33 2.820 7.918 4.984 1.00 0.00 C ATOM 487 NE ARG A 33 3.752 8.485 5.955 1.00 0.00 N ATOM 488 CZ ARG A 33 3.390 9.327 6.917 1.00 0.00 C ATOM 489 NH1 ARG A 33 2.122 9.697 7.035 1.00 0.00 N ATOM 490 NH2 ARG A 33 4.296 9.800 7.762 1.00 0.00 N ATOM 0 H ARG A 33 3.202 5.610 2.056 1.00 0.00 H new ATOM 0 HA ARG A 33 3.913 8.247 2.138 1.00 0.00 H new ATOM 0 HB2 ARG A 33 5.244 5.957 3.638 1.00 0.00 H new ATOM 0 HB3 ARG A 33 5.224 7.638 4.132 1.00 0.00 H new ATOM 0 HG2 ARG A 33 2.604 6.219 3.690 1.00 0.00 H new ATOM 0 HG3 ARG A 33 3.513 5.893 5.153 1.00 0.00 H new ATOM 0 HD2 ARG A 33 2.631 8.646 4.195 1.00 0.00 H new ATOM 0 HD3 ARG A 33 1.865 7.720 5.471 1.00 0.00 H new ATOM 0 HE ARG A 33 4.735 8.220 5.891 1.00 0.00 H new ATOM 0 HH11 ARG A 33 1.423 9.335 6.387 1.00 0.00 H new ATOM 0 HH12 ARG A 33 1.846 10.343 7.774 1.00 0.00 H new ATOM 0 HH21 ARG A 33 5.272 9.518 7.674 1.00 0.00 H new ATOM 0 HH22 ARG A 33 4.017 10.446 8.500 1.00 0.00 H new ATOM 504 N ILE A 34 6.474 6.366 1.211 1.00 0.00 N ATOM 505 CA ILE A 34 7.778 6.403 0.561 1.00 0.00 C ATOM 506 C ILE A 34 7.844 7.522 -0.473 1.00 0.00 C ATOM 507 O ILE A 34 8.906 8.098 -0.713 1.00 0.00 O ATOM 508 CB ILE A 34 8.103 5.064 -0.126 1.00 0.00 C ATOM 509 CG1 ILE A 34 7.290 4.916 -1.414 1.00 0.00 C ATOM 510 CG2 ILE A 34 7.827 3.903 0.818 1.00 0.00 C ATOM 511 CD1 ILE A 34 7.678 3.708 -2.238 1.00 0.00 C ATOM 0 H ILE A 34 6.141 5.428 1.436 1.00 0.00 H new ATOM 0 HA ILE A 34 8.515 6.589 1.342 1.00 0.00 H new ATOM 0 HB ILE A 34 9.162 5.053 -0.384 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.232 4.848 -1.161 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.416 5.814 -2.019 1.00 0.00 H new ATOM 0 HG21 ILE A 34 8.062 2.964 0.318 1.00 0.00 H new ATOM 0 HG22 ILE A 34 8.446 4.004 1.709 1.00 0.00 H new ATOM 0 HG23 ILE A 34 6.775 3.909 1.104 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.061 3.666 -3.136 1.00 0.00 H new ATOM 0 HD12 ILE A 34 8.728 3.783 -2.522 1.00 0.00 H new ATOM 0 HD13 ILE A 34 7.525 2.803 -1.651 1.00 0.00 H new ATOM 523 N HIS A 35 6.703 7.826 -1.083 1.00 0.00 N ATOM 524 CA HIS A 35 6.630 8.878 -2.091 1.00 0.00 C ATOM 525 C HIS A 35 6.378 10.235 -1.441 1.00 0.00 C ATOM 526 O HIS A 35 5.293 10.804 -1.568 1.00 0.00 O ATOM 527 CB HIS A 35 5.526 8.570 -3.102 1.00 0.00 C ATOM 528 CG HIS A 35 5.593 7.180 -3.657 1.00 0.00 C ATOM 529 ND1 HIS A 35 6.675 6.705 -4.367 1.00 0.00 N ATOM 530 CD2 HIS A 35 4.704 6.161 -3.602 1.00 0.00 C ATOM 531 CE1 HIS A 35 6.448 5.454 -4.726 1.00 0.00 C ATOM 532 NE2 HIS A 35 5.259 5.100 -4.273 1.00 0.00 N ATOM 0 H HIS A 35 5.816 7.359 -0.897 1.00 0.00 H new ATOM 0 HA HIS A 35 7.587 8.916 -2.612 1.00 0.00 H new ATOM 0 HB2 HIS A 35 4.557 8.716 -2.625 1.00 0.00 H new ATOM 0 HB3 HIS A 35 5.587 9.284 -3.923 1.00 0.00 H new ATOM 0 HD1 HIS A 35 7.519 7.236 -4.582 1.00 0.00 H new ATOM 0 HD2 HIS A 35 3.738 6.179 -3.120 1.00 0.00 H new ATOM 0 HE1 HIS A 35 7.120 4.827 -5.293 1.00 0.00 H new ATOM 540 N THR A 36 7.386 10.749 -0.744 1.00 0.00 N ATOM 541 CA THR A 36 7.273 12.038 -0.074 1.00 0.00 C ATOM 542 C THR A 36 8.491 12.911 -0.351 1.00 0.00 C ATOM 543 O THR A 36 9.571 12.679 0.194 1.00 0.00 O ATOM 544 CB THR A 36 7.114 11.867 1.449 1.00 0.00 C ATOM 545 OG1 THR A 36 8.119 10.978 1.950 1.00 0.00 O ATOM 546 CG2 THR A 36 5.734 11.326 1.792 1.00 0.00 C ATOM 0 H THR A 36 8.291 10.292 -0.629 1.00 0.00 H new ATOM 0 HA THR A 36 6.383 12.524 -0.473 1.00 0.00 H new ATOM 0 HB THR A 36 7.229 12.845 1.916 1.00 0.00 H new ATOM 0 HG1 THR A 36 8.982 11.197 1.541 1.00 0.00 H new ATOM 0 HG21 THR A 36 5.645 11.214 2.873 1.00 0.00 H new ATOM 0 HG22 THR A 36 4.972 12.020 1.436 1.00 0.00 H new ATOM 0 HG23 THR A 36 5.594 10.357 1.314 1.00 0.00 H new ATOM 554 N ARG A 37 8.312 13.917 -1.201 1.00 0.00 N ATOM 555 CA ARG A 37 9.397 14.825 -1.551 1.00 0.00 C ATOM 556 C ARG A 37 9.755 15.725 -0.371 1.00 0.00 C ATOM 557 O ARG A 37 8.904 16.435 0.162 1.00 0.00 O ATOM 558 CB ARG A 37 9.007 15.680 -2.757 1.00 0.00 C ATOM 559 CG ARG A 37 10.145 16.534 -3.293 1.00 0.00 C ATOM 560 CD ARG A 37 10.249 17.855 -2.547 1.00 0.00 C ATOM 561 NE ARG A 37 11.058 18.831 -3.273 1.00 0.00 N ATOM 562 CZ ARG A 37 12.383 18.892 -3.192 1.00 0.00 C ATOM 563 NH1 ARG A 37 13.044 18.038 -2.423 1.00 0.00 N ATOM 564 NH2 ARG A 37 13.049 19.809 -3.883 1.00 0.00 N ATOM 0 H ARG A 37 7.425 14.124 -1.660 1.00 0.00 H new ATOM 0 HA ARG A 37 10.270 14.225 -1.807 1.00 0.00 H new ATOM 0 HB2 ARG A 37 8.648 15.028 -3.553 1.00 0.00 H new ATOM 0 HB3 ARG A 37 8.177 16.329 -2.478 1.00 0.00 H new ATOM 0 HG2 ARG A 37 11.084 15.989 -3.202 1.00 0.00 H new ATOM 0 HG3 ARG A 37 9.989 16.726 -4.355 1.00 0.00 H new ATOM 0 HD2 ARG A 37 9.250 18.260 -2.386 1.00 0.00 H new ATOM 0 HD3 ARG A 37 10.685 17.682 -1.563 1.00 0.00 H new ATOM 0 HE ARG A 37 10.580 19.502 -3.875 1.00 0.00 H new ATOM 0 HH11 ARG A 37 12.536 17.331 -1.891 1.00 0.00 H new ATOM 0 HH12 ARG A 37 14.061 18.087 -2.363 1.00 0.00 H new ATOM 0 HH21 ARG A 37 12.544 20.467 -4.476 1.00 0.00 H new ATOM 0 HH22 ARG A 37 14.066 19.856 -3.821 1.00 0.00 H new ATOM 578 N GLY A 38 11.022 15.688 0.031 1.00 0.00 N ATOM 579 CA GLY A 38 11.471 16.503 1.145 1.00 0.00 C ATOM 580 C GLY A 38 11.785 15.679 2.378 1.00 0.00 C ATOM 581 O GLY A 38 10.957 15.557 3.280 1.00 0.00 O ATOM 0 H GLY A 38 11.745 15.108 -0.395 1.00 0.00 H new ATOM 0 HA2 GLY A 38 12.360 17.060 0.848 1.00 0.00 H new ATOM 0 HA3 GLY A 38 10.702 17.236 1.388 1.00 0.00 H new ATOM 585 N VAL A 39 12.986 15.109 2.416 1.00 0.00 N ATOM 586 CA VAL A 39 13.408 14.291 3.547 1.00 0.00 C ATOM 587 C VAL A 39 14.611 14.907 4.252 1.00 0.00 C ATOM 588 O VAL A 39 15.675 15.074 3.656 1.00 0.00 O ATOM 589 CB VAL A 39 13.764 12.860 3.102 1.00 0.00 C ATOM 590 CG1 VAL A 39 14.254 12.039 4.285 1.00 0.00 C ATOM 591 CG2 VAL A 39 12.567 12.194 2.441 1.00 0.00 C ATOM 0 H VAL A 39 13.683 15.199 1.677 1.00 0.00 H new ATOM 0 HA VAL A 39 12.567 14.250 4.239 1.00 0.00 H new ATOM 0 HB VAL A 39 14.570 12.916 2.370 1.00 0.00 H new ATOM 0 HG11 VAL A 39 14.501 11.031 3.951 1.00 0.00 H new ATOM 0 HG12 VAL A 39 15.141 12.508 4.711 1.00 0.00 H new ATOM 0 HG13 VAL A 39 13.472 11.989 5.042 1.00 0.00 H new ATOM 0 HG21 VAL A 39 12.837 11.184 2.133 1.00 0.00 H new ATOM 0 HG22 VAL A 39 11.739 12.149 3.149 1.00 0.00 H new ATOM 0 HG23 VAL A 39 12.266 12.772 1.567 1.00 0.00 H new ATOM 601 N LYS A 40 14.435 15.242 5.526 1.00 0.00 N ATOM 602 CA LYS A 40 15.506 15.838 6.315 1.00 0.00 C ATOM 603 C LYS A 40 16.579 14.805 6.645 1.00 0.00 C ATOM 604 O LYS A 40 16.308 13.605 6.679 1.00 0.00 O ATOM 605 CB LYS A 40 14.944 16.436 7.607 1.00 0.00 C ATOM 606 CG LYS A 40 15.826 17.514 8.212 1.00 0.00 C ATOM 607 CD LYS A 40 15.018 18.485 9.058 1.00 0.00 C ATOM 608 CE LYS A 40 15.921 19.420 9.847 1.00 0.00 C ATOM 609 NZ LYS A 40 16.361 20.586 9.032 1.00 0.00 N ATOM 0 H LYS A 40 13.560 15.111 6.034 1.00 0.00 H new ATOM 0 HA LYS A 40 15.961 16.632 5.722 1.00 0.00 H new ATOM 0 HB2 LYS A 40 13.959 16.856 7.405 1.00 0.00 H new ATOM 0 HB3 LYS A 40 14.807 15.638 8.337 1.00 0.00 H new ATOM 0 HG2 LYS A 40 16.599 17.051 8.826 1.00 0.00 H new ATOM 0 HG3 LYS A 40 16.334 18.059 7.416 1.00 0.00 H new ATOM 0 HD2 LYS A 40 14.360 19.069 8.415 1.00 0.00 H new ATOM 0 HD3 LYS A 40 14.380 17.928 9.744 1.00 0.00 H new ATOM 0 HE2 LYS A 40 15.392 19.774 10.732 1.00 0.00 H new ATOM 0 HE3 LYS A 40 16.795 18.871 10.197 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 16.975 21.199 9.606 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 16.888 20.250 8.201 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 15.528 21.125 8.719 1.00 0.00 H new ATOM 623 N SER A 41 17.796 15.279 6.888 1.00 0.00 N ATOM 624 CA SER A 41 18.910 14.396 7.213 1.00 0.00 C ATOM 625 C SER A 41 19.045 13.287 6.174 1.00 0.00 C ATOM 626 O SER A 41 19.283 12.129 6.514 1.00 0.00 O ATOM 627 CB SER A 41 18.717 13.787 8.604 1.00 0.00 C ATOM 628 OG SER A 41 18.595 14.797 9.590 1.00 0.00 O ATOM 0 H SER A 41 18.036 16.270 6.866 1.00 0.00 H new ATOM 0 HA SER A 41 19.825 14.989 7.207 1.00 0.00 H new ATOM 0 HB2 SER A 41 17.826 13.160 8.609 1.00 0.00 H new ATOM 0 HB3 SER A 41 19.562 13.142 8.842 1.00 0.00 H new ATOM 0 HG SER A 41 18.471 14.382 10.469 1.00 0.00 H new ATOM 634 N GLY A 42 18.890 13.651 4.905 1.00 0.00 N ATOM 635 CA GLY A 42 18.998 12.677 3.835 1.00 0.00 C ATOM 636 C GLY A 42 20.362 12.688 3.175 1.00 0.00 C ATOM 637 O GLY A 42 21.302 12.037 3.632 1.00 0.00 O ATOM 0 H GLY A 42 18.691 14.603 4.599 1.00 0.00 H new ATOM 0 HA2 GLY A 42 18.798 11.682 4.233 1.00 0.00 H new ATOM 0 HA3 GLY A 42 18.234 12.880 3.085 1.00 0.00 H new ATOM 641 N PRO A 43 20.485 13.442 2.073 1.00 0.00 N ATOM 642 CA PRO A 43 21.740 13.552 1.325 1.00 0.00 C ATOM 643 C PRO A 43 22.806 14.328 2.092 1.00 0.00 C ATOM 644 O PRO A 43 23.991 14.003 2.028 1.00 0.00 O ATOM 645 CB PRO A 43 21.334 14.311 0.059 1.00 0.00 C ATOM 646 CG PRO A 43 20.125 15.088 0.455 1.00 0.00 C ATOM 647 CD PRO A 43 19.406 14.245 1.471 1.00 0.00 C ATOM 0 HA PRO A 43 22.184 12.576 1.129 1.00 0.00 H new ATOM 0 HB2 PRO A 43 22.133 14.969 -0.282 1.00 0.00 H new ATOM 0 HB3 PRO A 43 21.114 13.626 -0.760 1.00 0.00 H new ATOM 0 HG2 PRO A 43 20.403 16.054 0.876 1.00 0.00 H new ATOM 0 HG3 PRO A 43 19.489 15.287 -0.408 1.00 0.00 H new ATOM 0 HD2 PRO A 43 18.898 14.858 2.215 1.00 0.00 H new ATOM 0 HD3 PRO A 43 18.648 13.615 1.006 1.00 0.00 H new ATOM 655 N SER A 44 22.376 15.355 2.818 1.00 0.00 N ATOM 656 CA SER A 44 23.294 16.180 3.595 1.00 0.00 C ATOM 657 C SER A 44 22.596 16.763 4.820 1.00 0.00 C ATOM 658 O SER A 44 21.431 17.157 4.756 1.00 0.00 O ATOM 659 CB SER A 44 23.857 17.309 2.729 1.00 0.00 C ATOM 660 OG SER A 44 22.918 18.361 2.589 1.00 0.00 O ATOM 0 H SER A 44 21.398 15.636 2.884 1.00 0.00 H new ATOM 0 HA SER A 44 24.115 15.547 3.933 1.00 0.00 H new ATOM 0 HB2 SER A 44 24.774 17.693 3.177 1.00 0.00 H new ATOM 0 HB3 SER A 44 24.121 16.920 1.746 1.00 0.00 H new ATOM 0 HG SER A 44 23.302 19.071 2.033 1.00 0.00 H new ATOM 666 N SER A 45 23.317 16.814 5.935 1.00 0.00 N ATOM 667 CA SER A 45 22.767 17.345 7.177 1.00 0.00 C ATOM 668 C SER A 45 21.960 18.613 6.916 1.00 0.00 C ATOM 669 O SER A 45 20.759 18.664 7.178 1.00 0.00 O ATOM 670 CB SER A 45 23.891 17.638 8.173 1.00 0.00 C ATOM 671 OG SER A 45 24.331 16.451 8.809 1.00 0.00 O ATOM 0 H SER A 45 24.283 16.494 6.004 1.00 0.00 H new ATOM 0 HA SER A 45 22.102 16.593 7.601 1.00 0.00 H new ATOM 0 HB2 SER A 45 24.727 18.108 7.655 1.00 0.00 H new ATOM 0 HB3 SER A 45 23.541 18.348 8.923 1.00 0.00 H new ATOM 0 HG SER A 45 25.050 16.665 9.439 1.00 0.00 H new ATOM 677 N GLY A 46 22.631 19.637 6.396 1.00 0.00 N ATOM 678 CA GLY A 46 21.962 20.892 6.107 1.00 0.00 C ATOM 679 C GLY A 46 21.658 21.061 4.632 1.00 0.00 C ATOM 680 O GLY A 46 21.115 20.140 4.023 1.00 0.00 O ATOM 0 H GLY A 46 23.625 19.619 6.170 1.00 0.00 H new ATOM 0 HA2 GLY A 46 21.033 20.944 6.674 1.00 0.00 H new ATOM 0 HA3 GLY A 46 22.587 21.719 6.443 1.00 0.00 H new TER 684 GLY A 46 HETATM 685 ZN ZN A 201 4.311 3.414 -4.606 1.00 0.00 ZN