USER MOD reduce.3.24.130724 H: found=0, std=0, add=473, rem=0, adj=18 USER MOD reduce.3.24.130724 removed 470 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Single : A 1 GLY N :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 2 SER OG : rot 180:sc= 0 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 180:sc= -0.171 USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-1.1) USER MOD Single : A 13 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 16 THR OG1 : rot 180:sc= -0.0988 USER MOD Single : A 17 SER OG : rot 180:sc= 0 USER MOD Single : A 21 THR OG1 : rot 180:sc= 0 USER MOD Single : A 22 TYR OH : rot 53:sc= 1.48 USER MOD Single : A 23 GLN : amide:sc= 0 K(o=0,f=-0.66) USER MOD Single : A 25 GLN : amide:sc= -0.225 X(o=-0.22,f=0) USER MOD Single : A 28 HIS : no HE2:sc= -6.7! C(o=-6.7!,f=-6.7!) USER MOD Single : A 36 THR OG1 : rot 115:sc= 0.221 USER MOD Single : A 38 SER OG : rot -100:sc= -2.43! USER MOD Single : A 39 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 40 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 44 GLN : amide:sc= -1.61 K(o=-1.6,f=0.087) USER MOD Single : A 47 THR OG1 : rot 180:sc= 0 USER MOD Single : A 52 GLN : amide:sc= -0.187 X(o=-0.19,f=-0.13) USER MOD Single : A 53 TYR OH : rot 180:sc= 0 USER MOD Single : A 54 TYR OH : rot 180:sc= 0 USER MOD Single : A 59 TYR OH : rot 180:sc= 0 USER MOD Single : A 60 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -0.754 K(o=-0.75,f=-1.7!) USER MOD Single : A 64 SER OG : rot 99:sc= 0.686 USER MOD Single : A 67 SER OG : rot 20:sc= 0.176 USER MOD Single : A 68 SER OG : rot 180:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N GLY A 1 22.216 -24.702 -0.432 1.00 0.00 N ATOM 2 CA GLY A 1 21.143 -24.862 0.532 1.00 0.00 C ATOM 3 C GLY A 1 20.821 -23.573 1.260 1.00 0.00 C ATOM 4 O GLY A 1 21.062 -23.453 2.462 1.00 0.00 O ATOM 0 H1 GLY A 1 22.398 -25.611 -0.903 1.00 0.00 H new ATOM 0 H2 GLY A 1 21.942 -23.993 -1.142 1.00 0.00 H new ATOM 0 H3 GLY A 1 23.078 -24.387 0.057 1.00 0.00 H new ATOM 0 HA2 GLY A 1 20.249 -25.220 0.020 1.00 0.00 H new ATOM 0 HA3 GLY A 1 21.422 -25.626 1.258 1.00 0.00 H new ATOM 8 N SER A 2 20.276 -22.604 0.532 1.00 0.00 N ATOM 9 CA SER A 2 19.925 -21.314 1.115 1.00 0.00 C ATOM 10 C SER A 2 18.508 -21.340 1.678 1.00 0.00 C ATOM 11 O SER A 2 17.591 -21.879 1.058 1.00 0.00 O ATOM 12 CB SER A 2 20.050 -20.206 0.067 1.00 0.00 C ATOM 13 OG SER A 2 21.357 -19.659 0.055 1.00 0.00 O ATOM 0 H SER A 2 20.068 -22.688 -0.463 1.00 0.00 H new ATOM 0 HA SER A 2 20.618 -21.111 1.932 1.00 0.00 H new ATOM 0 HB2 SER A 2 19.811 -20.605 -0.919 1.00 0.00 H new ATOM 0 HB3 SER A 2 19.325 -19.419 0.277 1.00 0.00 H new ATOM 0 HG SER A 2 21.411 -18.955 -0.624 1.00 0.00 H new ATOM 19 N SER A 3 18.336 -20.753 2.859 1.00 0.00 N ATOM 20 CA SER A 3 17.032 -20.712 3.509 1.00 0.00 C ATOM 21 C SER A 3 16.461 -19.297 3.491 1.00 0.00 C ATOM 22 O SER A 3 17.159 -18.330 3.791 1.00 0.00 O ATOM 23 CB SER A 3 17.142 -21.211 4.951 1.00 0.00 C ATOM 24 OG SER A 3 17.755 -20.241 5.782 1.00 0.00 O ATOM 0 H SER A 3 19.084 -20.300 3.384 1.00 0.00 H new ATOM 0 HA SER A 3 16.357 -21.365 2.956 1.00 0.00 H new ATOM 0 HB2 SER A 3 16.149 -21.447 5.334 1.00 0.00 H new ATOM 0 HB3 SER A 3 17.721 -22.134 4.976 1.00 0.00 H new ATOM 0 HG SER A 3 17.812 -20.584 6.698 1.00 0.00 H new ATOM 30 N GLY A 4 15.184 -19.185 3.137 1.00 0.00 N ATOM 31 CA GLY A 4 14.539 -17.886 3.086 1.00 0.00 C ATOM 32 C GLY A 4 13.293 -17.891 2.222 1.00 0.00 C ATOM 33 O GLY A 4 13.290 -18.455 1.128 1.00 0.00 O ATOM 0 H GLY A 4 14.585 -19.971 2.885 1.00 0.00 H new ATOM 0 HA2 GLY A 4 14.275 -17.575 4.097 1.00 0.00 H new ATOM 0 HA3 GLY A 4 15.243 -17.149 2.699 1.00 0.00 H new ATOM 37 N SER A 5 12.231 -17.263 2.716 1.00 0.00 N ATOM 38 CA SER A 5 10.971 -17.202 1.985 1.00 0.00 C ATOM 39 C SER A 5 11.182 -16.630 0.586 1.00 0.00 C ATOM 40 O SER A 5 12.277 -16.184 0.244 1.00 0.00 O ATOM 41 CB SER A 5 9.954 -16.351 2.748 1.00 0.00 C ATOM 42 OG SER A 5 9.260 -17.126 3.710 1.00 0.00 O ATOM 0 H SER A 5 12.218 -16.789 3.619 1.00 0.00 H new ATOM 0 HA SER A 5 10.585 -18.217 1.890 1.00 0.00 H new ATOM 0 HB2 SER A 5 10.465 -15.524 3.242 1.00 0.00 H new ATOM 0 HB3 SER A 5 9.243 -15.913 2.047 1.00 0.00 H new ATOM 0 HG SER A 5 8.617 -16.559 4.185 1.00 0.00 H new ATOM 48 N SER A 6 10.124 -16.646 -0.219 1.00 0.00 N ATOM 49 CA SER A 6 10.193 -16.134 -1.582 1.00 0.00 C ATOM 50 C SER A 6 10.140 -14.609 -1.592 1.00 0.00 C ATOM 51 O SER A 6 10.907 -13.954 -2.297 1.00 0.00 O ATOM 52 CB SER A 6 9.046 -16.701 -2.422 1.00 0.00 C ATOM 53 OG SER A 6 7.819 -16.069 -2.101 1.00 0.00 O ATOM 0 H SER A 6 9.209 -17.008 0.050 1.00 0.00 H new ATOM 0 HA SER A 6 11.142 -16.451 -2.015 1.00 0.00 H new ATOM 0 HB2 SER A 6 9.264 -16.563 -3.481 1.00 0.00 H new ATOM 0 HB3 SER A 6 8.962 -17.774 -2.251 1.00 0.00 H new ATOM 0 HG SER A 6 7.102 -16.447 -2.652 1.00 0.00 H new ATOM 59 N GLY A 7 9.227 -14.049 -0.804 1.00 0.00 N ATOM 60 CA GLY A 7 9.090 -12.606 -0.736 1.00 0.00 C ATOM 61 C GLY A 7 8.169 -12.061 -1.809 1.00 0.00 C ATOM 62 O GLY A 7 7.943 -12.708 -2.832 1.00 0.00 O ATOM 0 H GLY A 7 8.580 -14.569 -0.212 1.00 0.00 H new ATOM 0 HA2 GLY A 7 8.706 -12.326 0.245 1.00 0.00 H new ATOM 0 HA3 GLY A 7 10.073 -12.145 -0.837 1.00 0.00 H new ATOM 66 N CYS A 8 7.633 -10.867 -1.576 1.00 0.00 N ATOM 67 CA CYS A 8 6.729 -10.235 -2.529 1.00 0.00 C ATOM 68 C CYS A 8 7.388 -10.105 -3.900 1.00 0.00 C ATOM 69 O CYS A 8 8.528 -10.527 -4.095 1.00 0.00 O ATOM 70 CB CYS A 8 6.305 -8.855 -2.023 1.00 0.00 C ATOM 71 SG CYS A 8 7.644 -7.620 -2.019 1.00 0.00 S ATOM 0 H CYS A 8 7.810 -10.318 -0.735 1.00 0.00 H new ATOM 0 HA CYS A 8 5.846 -10.866 -2.628 1.00 0.00 H new ATOM 0 HB2 CYS A 8 5.488 -8.487 -2.644 1.00 0.00 H new ATOM 0 HB3 CYS A 8 5.915 -8.955 -1.010 1.00 0.00 H new ATOM 76 N VAL A 9 6.662 -9.519 -4.846 1.00 0.00 N ATOM 77 CA VAL A 9 7.175 -9.333 -6.198 1.00 0.00 C ATOM 78 C VAL A 9 7.617 -7.891 -6.424 1.00 0.00 C ATOM 79 O VAL A 9 8.252 -7.575 -7.430 1.00 0.00 O ATOM 80 CB VAL A 9 6.119 -9.706 -7.256 1.00 0.00 C ATOM 81 CG1 VAL A 9 5.720 -11.167 -7.119 1.00 0.00 C ATOM 82 CG2 VAL A 9 4.904 -8.799 -7.138 1.00 0.00 C ATOM 0 H VAL A 9 5.717 -9.165 -4.701 1.00 0.00 H new ATOM 0 HA VAL A 9 8.034 -9.995 -6.304 1.00 0.00 H new ATOM 0 HB VAL A 9 6.554 -9.564 -8.245 1.00 0.00 H new ATOM 0 HG11 VAL A 9 4.973 -11.413 -7.874 1.00 0.00 H new ATOM 0 HG12 VAL A 9 6.598 -11.798 -7.257 1.00 0.00 H new ATOM 0 HG13 VAL A 9 5.302 -11.339 -6.127 1.00 0.00 H new ATOM 0 HG21 VAL A 9 4.168 -9.076 -7.893 1.00 0.00 H new ATOM 0 HG22 VAL A 9 4.465 -8.906 -6.146 1.00 0.00 H new ATOM 0 HG23 VAL A 9 5.207 -7.763 -7.290 1.00 0.00 H new ATOM 92 N LYS A 10 7.277 -7.019 -5.481 1.00 0.00 N ATOM 93 CA LYS A 10 7.639 -5.610 -5.574 1.00 0.00 C ATOM 94 C LYS A 10 9.061 -5.380 -5.073 1.00 0.00 C ATOM 95 O LYS A 10 9.984 -5.178 -5.862 1.00 0.00 O ATOM 96 CB LYS A 10 6.658 -4.755 -4.769 1.00 0.00 C ATOM 97 CG LYS A 10 7.071 -3.298 -4.657 1.00 0.00 C ATOM 98 CD LYS A 10 6.631 -2.499 -5.872 1.00 0.00 C ATOM 99 CE LYS A 10 7.717 -2.459 -6.936 1.00 0.00 C ATOM 100 NZ LYS A 10 8.624 -1.292 -6.760 1.00 0.00 N ATOM 0 H LYS A 10 6.750 -7.264 -4.642 1.00 0.00 H new ATOM 0 HA LYS A 10 7.590 -5.317 -6.623 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.674 -4.810 -5.235 1.00 0.00 H new ATOM 0 HB3 LYS A 10 6.561 -5.174 -3.768 1.00 0.00 H new ATOM 0 HG2 LYS A 10 6.635 -2.863 -3.757 1.00 0.00 H new ATOM 0 HG3 LYS A 10 8.154 -3.233 -4.550 1.00 0.00 H new ATOM 0 HD2 LYS A 10 5.726 -2.940 -6.291 1.00 0.00 H new ATOM 0 HD3 LYS A 10 6.380 -1.483 -5.569 1.00 0.00 H new ATOM 0 HE2 LYS A 10 8.299 -3.380 -6.896 1.00 0.00 H new ATOM 0 HE3 LYS A 10 7.257 -2.415 -7.923 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 9.350 -1.301 -7.505 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 8.074 -0.412 -6.824 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 9.083 -1.347 -5.828 1.00 0.00 H new ATOM 114 N CYS A 11 9.231 -5.412 -3.755 1.00 0.00 N ATOM 115 CA CYS A 11 10.541 -5.207 -3.147 1.00 0.00 C ATOM 116 C CYS A 11 11.303 -6.525 -3.041 1.00 0.00 C ATOM 117 O CYS A 11 12.498 -6.541 -2.753 1.00 0.00 O ATOM 118 CB CYS A 11 10.390 -4.579 -1.760 1.00 0.00 C ATOM 119 SG CYS A 11 9.725 -5.713 -0.499 1.00 0.00 S ATOM 0 H CYS A 11 8.478 -5.578 -3.087 1.00 0.00 H new ATOM 0 HA CYS A 11 11.109 -4.530 -3.785 1.00 0.00 H new ATOM 0 HB2 CYS A 11 11.363 -4.216 -1.430 1.00 0.00 H new ATOM 0 HB3 CYS A 11 9.734 -3.711 -1.835 1.00 0.00 H new ATOM 124 N ASN A 12 10.600 -7.629 -3.276 1.00 0.00 N ATOM 125 CA ASN A 12 11.210 -8.952 -3.206 1.00 0.00 C ATOM 126 C ASN A 12 11.715 -9.245 -1.797 1.00 0.00 C ATOM 127 O ASN A 12 12.884 -9.576 -1.600 1.00 0.00 O ATOM 128 CB ASN A 12 12.363 -9.058 -4.206 1.00 0.00 C ATOM 129 CG ASN A 12 11.886 -9.030 -5.645 1.00 0.00 C ATOM 130 OD1 ASN A 12 10.692 -9.155 -5.917 1.00 0.00 O ATOM 131 ND2 ASN A 12 12.820 -8.864 -6.574 1.00 0.00 N ATOM 0 H ASN A 12 9.609 -7.633 -3.516 1.00 0.00 H new ATOM 0 HA ASN A 12 10.449 -9.690 -3.460 1.00 0.00 H new ATOM 0 HB2 ASN A 12 13.060 -8.236 -4.041 1.00 0.00 H new ATOM 0 HB3 ASN A 12 12.912 -9.982 -4.026 1.00 0.00 H new ATOM 0 HD21 ASN A 12 12.560 -8.836 -7.560 1.00 0.00 H new ATOM 0 HD22 ASN A 12 13.798 -8.765 -6.302 1.00 0.00 H new ATOM 138 N LYS A 13 10.825 -9.122 -0.818 1.00 0.00 N ATOM 139 CA LYS A 13 11.177 -9.375 0.574 1.00 0.00 C ATOM 140 C LYS A 13 10.117 -10.233 1.257 1.00 0.00 C ATOM 141 O LYS A 13 8.937 -10.167 0.915 1.00 0.00 O ATOM 142 CB LYS A 13 11.342 -8.053 1.328 1.00 0.00 C ATOM 143 CG LYS A 13 12.467 -7.184 0.793 1.00 0.00 C ATOM 144 CD LYS A 13 13.818 -7.630 1.327 1.00 0.00 C ATOM 145 CE LYS A 13 14.958 -6.885 0.649 1.00 0.00 C ATOM 146 NZ LYS A 13 16.265 -7.570 0.851 1.00 0.00 N ATOM 0 H LYS A 13 9.853 -8.848 -0.963 1.00 0.00 H new ATOM 0 HA LYS A 13 12.123 -9.917 0.590 1.00 0.00 H new ATOM 0 HB2 LYS A 13 10.407 -7.495 1.275 1.00 0.00 H new ATOM 0 HB3 LYS A 13 11.528 -8.266 2.381 1.00 0.00 H new ATOM 0 HG2 LYS A 13 12.474 -7.225 -0.296 1.00 0.00 H new ATOM 0 HG3 LYS A 13 12.290 -6.145 1.071 1.00 0.00 H new ATOM 0 HD2 LYS A 13 13.860 -7.460 2.403 1.00 0.00 H new ATOM 0 HD3 LYS A 13 13.937 -8.702 1.169 1.00 0.00 H new ATOM 0 HE2 LYS A 13 14.753 -6.801 -0.418 1.00 0.00 H new ATOM 0 HE3 LYS A 13 15.015 -5.871 1.044 1.00 0.00 H new ATOM 0 HZ1 LYS A 13 17.016 -7.032 0.374 1.00 0.00 H new ATOM 0 HZ2 LYS A 13 16.473 -7.628 1.868 1.00 0.00 H new ATOM 0 HZ3 LYS A 13 16.220 -8.529 0.452 1.00 0.00 H new ATOM 160 N ALA A 14 10.546 -11.037 2.224 1.00 0.00 N ATOM 161 CA ALA A 14 9.633 -11.905 2.957 1.00 0.00 C ATOM 162 C ALA A 14 8.409 -11.133 3.438 1.00 0.00 C ATOM 163 O ALA A 14 8.469 -9.920 3.641 1.00 0.00 O ATOM 164 CB ALA A 14 10.349 -12.550 4.134 1.00 0.00 C ATOM 0 H ALA A 14 11.520 -11.105 2.518 1.00 0.00 H new ATOM 0 HA ALA A 14 9.293 -12.688 2.280 1.00 0.00 H new ATOM 0 HB1 ALA A 14 9.655 -13.196 4.673 1.00 0.00 H new ATOM 0 HB2 ALA A 14 11.188 -13.143 3.769 1.00 0.00 H new ATOM 0 HB3 ALA A 14 10.718 -11.774 4.805 1.00 0.00 H new ATOM 170 N ILE A 15 7.301 -11.843 3.619 1.00 0.00 N ATOM 171 CA ILE A 15 6.063 -11.224 4.076 1.00 0.00 C ATOM 172 C ILE A 15 5.760 -11.605 5.522 1.00 0.00 C ATOM 173 O ILE A 15 5.819 -12.777 5.893 1.00 0.00 O ATOM 174 CB ILE A 15 4.870 -11.628 3.190 1.00 0.00 C ATOM 175 CG1 ILE A 15 4.959 -10.932 1.830 1.00 0.00 C ATOM 176 CG2 ILE A 15 3.558 -11.287 3.880 1.00 0.00 C ATOM 177 CD1 ILE A 15 3.914 -11.402 0.842 1.00 0.00 C ATOM 0 H ILE A 15 7.235 -12.848 3.456 1.00 0.00 H new ATOM 0 HA ILE A 15 6.206 -10.146 4.008 1.00 0.00 H new ATOM 0 HB ILE A 15 4.904 -12.706 3.029 1.00 0.00 H new ATOM 0 HG12 ILE A 15 4.854 -9.857 1.974 1.00 0.00 H new ATOM 0 HG13 ILE A 15 5.949 -11.102 1.408 1.00 0.00 H new ATOM 0 HG21 ILE A 15 2.724 -11.579 3.241 1.00 0.00 H new ATOM 0 HG22 ILE A 15 3.495 -11.824 4.827 1.00 0.00 H new ATOM 0 HG23 ILE A 15 3.514 -10.214 4.067 1.00 0.00 H new ATOM 0 HD11 ILE A 15 4.037 -10.867 -0.099 1.00 0.00 H new ATOM 0 HD12 ILE A 15 4.032 -12.472 0.669 1.00 0.00 H new ATOM 0 HD13 ILE A 15 2.920 -11.207 1.244 1.00 0.00 H new ATOM 189 N THR A 16 5.433 -10.605 6.335 1.00 0.00 N ATOM 190 CA THR A 16 5.119 -10.834 7.740 1.00 0.00 C ATOM 191 C THR A 16 3.997 -11.854 7.893 1.00 0.00 C ATOM 192 O THR A 16 3.447 -12.340 6.905 1.00 0.00 O ATOM 193 CB THR A 16 4.709 -9.527 8.444 1.00 0.00 C ATOM 194 OG1 THR A 16 4.572 -9.751 9.852 1.00 0.00 O ATOM 195 CG2 THR A 16 3.400 -8.996 7.880 1.00 0.00 C ATOM 0 H THR A 16 5.379 -9.629 6.044 1.00 0.00 H new ATOM 0 HA THR A 16 6.024 -11.221 8.207 1.00 0.00 H new ATOM 0 HB THR A 16 5.489 -8.786 8.269 1.00 0.00 H new ATOM 0 HG1 THR A 16 4.313 -8.915 10.293 1.00 0.00 H new ATOM 0 HG21 THR A 16 3.131 -8.073 8.393 1.00 0.00 H new ATOM 0 HG22 THR A 16 3.516 -8.799 6.814 1.00 0.00 H new ATOM 0 HG23 THR A 16 2.613 -9.736 8.028 1.00 0.00 H new ATOM 203 N SER A 17 3.662 -12.176 9.139 1.00 0.00 N ATOM 204 CA SER A 17 2.607 -13.141 9.421 1.00 0.00 C ATOM 205 C SER A 17 1.232 -12.485 9.336 1.00 0.00 C ATOM 206 O SER A 17 0.343 -12.773 10.136 1.00 0.00 O ATOM 207 CB SER A 17 2.806 -13.755 10.809 1.00 0.00 C ATOM 208 OG SER A 17 3.930 -14.617 10.828 1.00 0.00 O ATOM 0 H SER A 17 4.106 -11.782 9.968 1.00 0.00 H new ATOM 0 HA SER A 17 2.661 -13.930 8.671 1.00 0.00 H new ATOM 0 HB2 SER A 17 2.939 -12.962 11.545 1.00 0.00 H new ATOM 0 HB3 SER A 17 1.913 -14.310 11.096 1.00 0.00 H new ATOM 0 HG SER A 17 4.037 -14.995 11.726 1.00 0.00 H new ATOM 214 N GLY A 18 1.066 -11.598 8.359 1.00 0.00 N ATOM 215 CA GLY A 18 -0.202 -10.914 8.185 1.00 0.00 C ATOM 216 C GLY A 18 -0.170 -9.914 7.046 1.00 0.00 C ATOM 217 O GLY A 18 -0.710 -8.815 7.161 1.00 0.00 O ATOM 0 H GLY A 18 1.787 -11.341 7.685 1.00 0.00 H new ATOM 0 HA2 GLY A 18 -0.985 -11.649 7.997 1.00 0.00 H new ATOM 0 HA3 GLY A 18 -0.463 -10.399 9.109 1.00 0.00 H new ATOM 221 N GLY A 19 0.467 -10.296 5.943 1.00 0.00 N ATOM 222 CA GLY A 19 0.557 -9.413 4.796 1.00 0.00 C ATOM 223 C GLY A 19 -0.689 -9.453 3.934 1.00 0.00 C ATOM 224 O GLY A 19 -1.776 -9.770 4.417 1.00 0.00 O ATOM 0 H GLY A 19 0.922 -11.201 5.824 1.00 0.00 H new ATOM 0 HA2 GLY A 19 0.725 -8.392 5.140 1.00 0.00 H new ATOM 0 HA3 GLY A 19 1.421 -9.692 4.193 1.00 0.00 H new ATOM 228 N ILE A 20 -0.532 -9.131 2.654 1.00 0.00 N ATOM 229 CA ILE A 20 -1.654 -9.131 1.724 1.00 0.00 C ATOM 230 C ILE A 20 -1.271 -9.788 0.402 1.00 0.00 C ATOM 231 O ILE A 20 -0.121 -9.712 -0.033 1.00 0.00 O ATOM 232 CB ILE A 20 -2.157 -7.702 1.447 1.00 0.00 C ATOM 233 CG1 ILE A 20 -1.048 -6.861 0.812 1.00 0.00 C ATOM 234 CG2 ILE A 20 -2.649 -7.056 2.734 1.00 0.00 C ATOM 235 CD1 ILE A 20 -1.564 -5.750 -0.075 1.00 0.00 C ATOM 0 H ILE A 20 0.361 -8.867 2.238 1.00 0.00 H new ATOM 0 HA ILE A 20 -2.454 -9.703 2.194 1.00 0.00 H new ATOM 0 HB ILE A 20 -2.991 -7.755 0.748 1.00 0.00 H new ATOM 0 HG12 ILE A 20 -0.434 -6.429 1.602 1.00 0.00 H new ATOM 0 HG13 ILE A 20 -0.400 -7.512 0.225 1.00 0.00 H new ATOM 0 HG21 ILE A 20 -3.001 -6.046 2.523 1.00 0.00 H new ATOM 0 HG22 ILE A 20 -3.466 -7.646 3.148 1.00 0.00 H new ATOM 0 HG23 ILE A 20 -1.832 -7.012 3.454 1.00 0.00 H new ATOM 0 HD11 ILE A 20 -0.723 -5.196 -0.491 1.00 0.00 H new ATOM 0 HD12 ILE A 20 -2.154 -6.176 -0.886 1.00 0.00 H new ATOM 0 HD13 ILE A 20 -2.188 -5.076 0.512 1.00 0.00 H new ATOM 247 N THR A 21 -2.244 -10.433 -0.236 1.00 0.00 N ATOM 248 CA THR A 21 -2.010 -11.102 -1.509 1.00 0.00 C ATOM 249 C THR A 21 -2.876 -10.505 -2.612 1.00 0.00 C ATOM 250 O THR A 21 -4.104 -10.517 -2.526 1.00 0.00 O ATOM 251 CB THR A 21 -2.295 -12.613 -1.410 1.00 0.00 C ATOM 252 OG1 THR A 21 -1.608 -13.168 -0.283 1.00 0.00 O ATOM 253 CG2 THR A 21 -1.860 -13.330 -2.679 1.00 0.00 C ATOM 0 H THR A 21 -3.201 -10.506 0.109 1.00 0.00 H new ATOM 0 HA THR A 21 -0.959 -10.953 -1.756 1.00 0.00 H new ATOM 0 HB THR A 21 -3.369 -12.750 -1.284 1.00 0.00 H new ATOM 0 HG1 THR A 21 -1.796 -14.128 -0.226 1.00 0.00 H new ATOM 0 HG21 THR A 21 -2.071 -14.395 -2.586 1.00 0.00 H new ATOM 0 HG22 THR A 21 -2.406 -12.925 -3.531 1.00 0.00 H new ATOM 0 HG23 THR A 21 -0.791 -13.184 -2.831 1.00 0.00 H new ATOM 261 N TYR A 22 -2.229 -9.982 -3.648 1.00 0.00 N ATOM 262 CA TYR A 22 -2.941 -9.377 -4.768 1.00 0.00 C ATOM 263 C TYR A 22 -2.861 -10.265 -6.006 1.00 0.00 C ATOM 264 O TYR A 22 -1.820 -10.853 -6.295 1.00 0.00 O ATOM 265 CB TYR A 22 -2.365 -7.995 -5.079 1.00 0.00 C ATOM 266 CG TYR A 22 -3.228 -7.175 -6.011 1.00 0.00 C ATOM 267 CD1 TYR A 22 -4.391 -6.566 -5.555 1.00 0.00 C ATOM 268 CD2 TYR A 22 -2.882 -7.009 -7.346 1.00 0.00 C ATOM 269 CE1 TYR A 22 -5.184 -5.817 -6.403 1.00 0.00 C ATOM 270 CE2 TYR A 22 -3.668 -6.260 -8.200 1.00 0.00 C ATOM 271 CZ TYR A 22 -4.818 -5.666 -7.724 1.00 0.00 C ATOM 272 OH TYR A 22 -5.604 -4.920 -8.572 1.00 0.00 O ATOM 0 H TYR A 22 -1.213 -9.965 -3.735 1.00 0.00 H new ATOM 0 HA TYR A 22 -3.989 -9.271 -4.486 1.00 0.00 H new ATOM 0 HB2 TYR A 22 -2.231 -7.448 -4.146 1.00 0.00 H new ATOM 0 HB3 TYR A 22 -1.377 -8.114 -5.523 1.00 0.00 H new ATOM 0 HD1 TYR A 22 -4.680 -6.680 -4.521 1.00 0.00 H new ATOM 0 HD2 TYR A 22 -1.983 -7.474 -7.723 1.00 0.00 H new ATOM 0 HE1 TYR A 22 -6.086 -5.352 -6.033 1.00 0.00 H new ATOM 0 HE2 TYR A 22 -3.383 -6.140 -9.235 1.00 0.00 H new ATOM 0 HH TYR A 22 -5.755 -4.033 -8.183 1.00 0.00 H new ATOM 282 N GLN A 23 -3.969 -10.354 -6.735 1.00 0.00 N ATOM 283 CA GLN A 23 -4.026 -11.169 -7.942 1.00 0.00 C ATOM 284 C GLN A 23 -3.312 -12.500 -7.735 1.00 0.00 C ATOM 285 O GLN A 23 -2.569 -12.959 -8.602 1.00 0.00 O ATOM 286 CB GLN A 23 -3.399 -10.418 -9.119 1.00 0.00 C ATOM 287 CG GLN A 23 -4.379 -9.527 -9.864 1.00 0.00 C ATOM 288 CD GLN A 23 -3.847 -9.069 -11.208 1.00 0.00 C ATOM 289 OE1 GLN A 23 -2.651 -9.171 -11.482 1.00 0.00 O ATOM 290 NE2 GLN A 23 -4.734 -8.562 -12.055 1.00 0.00 N ATOM 0 H GLN A 23 -4.839 -9.872 -6.510 1.00 0.00 H new ATOM 0 HA GLN A 23 -5.074 -11.371 -8.165 1.00 0.00 H new ATOM 0 HB2 GLN A 23 -2.573 -9.808 -8.752 1.00 0.00 H new ATOM 0 HB3 GLN A 23 -2.976 -11.141 -9.816 1.00 0.00 H new ATOM 0 HG2 GLN A 23 -5.314 -10.067 -10.013 1.00 0.00 H new ATOM 0 HG3 GLN A 23 -4.608 -8.655 -9.252 1.00 0.00 H new ATOM 0 HE21 GLN A 23 -5.716 -8.496 -11.786 1.00 0.00 H new ATOM 0 HE22 GLN A 23 -4.434 -8.238 -12.975 1.00 0.00 H new ATOM 299 N ASP A 24 -3.542 -13.115 -6.580 1.00 0.00 N ATOM 300 CA ASP A 24 -2.921 -14.395 -6.258 1.00 0.00 C ATOM 301 C ASP A 24 -1.401 -14.274 -6.248 1.00 0.00 C ATOM 302 O ASP A 24 -0.693 -15.194 -6.658 1.00 0.00 O ATOM 303 CB ASP A 24 -3.354 -15.463 -7.264 1.00 0.00 C ATOM 304 CG ASP A 24 -3.125 -16.870 -6.748 1.00 0.00 C ATOM 305 OD1 ASP A 24 -3.062 -17.046 -5.514 1.00 0.00 O ATOM 306 OD2 ASP A 24 -3.008 -17.795 -7.580 1.00 0.00 O ATOM 0 H ASP A 24 -4.154 -12.748 -5.851 1.00 0.00 H new ATOM 0 HA ASP A 24 -3.250 -14.691 -5.262 1.00 0.00 H new ATOM 0 HB2 ASP A 24 -4.411 -15.332 -7.497 1.00 0.00 H new ATOM 0 HB3 ASP A 24 -2.803 -15.326 -8.195 1.00 0.00 H new ATOM 311 N GLN A 25 -0.906 -13.134 -5.777 1.00 0.00 N ATOM 312 CA GLN A 25 0.531 -12.893 -5.715 1.00 0.00 C ATOM 313 C GLN A 25 0.919 -12.256 -4.385 1.00 0.00 C ATOM 314 O GLN A 25 0.167 -11.477 -3.799 1.00 0.00 O ATOM 315 CB GLN A 25 0.968 -11.993 -6.872 1.00 0.00 C ATOM 316 CG GLN A 25 1.366 -12.760 -8.123 1.00 0.00 C ATOM 317 CD GLN A 25 1.602 -11.852 -9.314 1.00 0.00 C ATOM 318 OE1 GLN A 25 0.932 -11.968 -10.340 1.00 0.00 O ATOM 319 NE2 GLN A 25 2.559 -10.941 -9.183 1.00 0.00 N ATOM 0 H GLN A 25 -1.478 -12.363 -5.433 1.00 0.00 H new ATOM 0 HA GLN A 25 1.040 -13.853 -5.799 1.00 0.00 H new ATOM 0 HB2 GLN A 25 0.154 -11.311 -7.118 1.00 0.00 H new ATOM 0 HB3 GLN A 25 1.810 -11.381 -6.548 1.00 0.00 H new ATOM 0 HG2 GLN A 25 2.272 -13.331 -7.921 1.00 0.00 H new ATOM 0 HG3 GLN A 25 0.584 -13.479 -8.368 1.00 0.00 H new ATOM 0 HE21 GLN A 25 3.090 -10.880 -8.314 1.00 0.00 H new ATOM 0 HE22 GLN A 25 2.763 -10.302 -9.951 1.00 0.00 H new ATOM 328 N PRO A 26 2.122 -12.594 -3.896 1.00 0.00 N ATOM 329 CA PRO A 26 2.637 -12.066 -2.629 1.00 0.00 C ATOM 330 C PRO A 26 2.981 -10.583 -2.716 1.00 0.00 C ATOM 331 O PRO A 26 3.901 -10.190 -3.433 1.00 0.00 O ATOM 332 CB PRO A 26 3.902 -12.894 -2.389 1.00 0.00 C ATOM 333 CG PRO A 26 4.333 -13.331 -3.746 1.00 0.00 C ATOM 334 CD PRO A 26 3.070 -13.516 -4.542 1.00 0.00 C ATOM 0 HA PRO A 26 1.902 -12.141 -1.827 1.00 0.00 H new ATOM 0 HB2 PRO A 26 4.675 -12.302 -1.900 1.00 0.00 H new ATOM 0 HB3 PRO A 26 3.699 -13.749 -1.744 1.00 0.00 H new ATOM 0 HG2 PRO A 26 4.980 -12.586 -4.209 1.00 0.00 H new ATOM 0 HG3 PRO A 26 4.902 -14.260 -3.695 1.00 0.00 H new ATOM 0 HD2 PRO A 26 3.218 -13.269 -5.593 1.00 0.00 H new ATOM 0 HD3 PRO A 26 2.718 -14.547 -4.503 1.00 0.00 H new ATOM 342 N TRP A 27 2.235 -9.764 -1.982 1.00 0.00 N ATOM 343 CA TRP A 27 2.462 -8.323 -1.977 1.00 0.00 C ATOM 344 C TRP A 27 2.463 -7.778 -0.553 1.00 0.00 C ATOM 345 O TRP A 27 1.958 -8.420 0.369 1.00 0.00 O ATOM 346 CB TRP A 27 1.390 -7.615 -2.807 1.00 0.00 C ATOM 347 CG TRP A 27 1.636 -7.690 -4.283 1.00 0.00 C ATOM 348 CD1 TRP A 27 1.358 -8.742 -5.108 1.00 0.00 C ATOM 349 CD2 TRP A 27 2.212 -6.671 -5.109 1.00 0.00 C ATOM 350 NE1 TRP A 27 1.727 -8.439 -6.397 1.00 0.00 N ATOM 351 CE2 TRP A 27 2.252 -7.175 -6.424 1.00 0.00 C ATOM 352 CE3 TRP A 27 2.695 -5.383 -4.866 1.00 0.00 C ATOM 353 CZ2 TRP A 27 2.757 -6.434 -7.489 1.00 0.00 C ATOM 354 CZ3 TRP A 27 3.197 -4.649 -5.924 1.00 0.00 C ATOM 355 CH2 TRP A 27 3.224 -5.175 -7.222 1.00 0.00 C ATOM 0 H TRP A 27 1.469 -10.073 -1.384 1.00 0.00 H new ATOM 0 HA TRP A 27 3.439 -8.132 -2.420 1.00 0.00 H new ATOM 0 HB2 TRP A 27 0.418 -8.056 -2.585 1.00 0.00 H new ATOM 0 HB3 TRP A 27 1.341 -6.568 -2.507 1.00 0.00 H new ATOM 0 HD1 TRP A 27 0.914 -9.675 -4.794 1.00 0.00 H new ATOM 0 HE1 TRP A 27 1.626 -9.056 -7.203 1.00 0.00 H new ATOM 0 HE3 TRP A 27 2.676 -4.968 -3.869 1.00 0.00 H new ATOM 0 HZ2 TRP A 27 2.780 -6.838 -8.490 1.00 0.00 H new ATOM 0 HZ3 TRP A 27 3.575 -3.653 -5.747 1.00 0.00 H new ATOM 0 HH2 TRP A 27 3.621 -4.576 -8.028 1.00 0.00 H new ATOM 366 N HIS A 28 3.033 -6.590 -0.379 1.00 0.00 N ATOM 367 CA HIS A 28 3.098 -5.958 0.934 1.00 0.00 C ATOM 368 C HIS A 28 2.102 -4.807 1.033 1.00 0.00 C ATOM 369 O HIS A 28 1.468 -4.435 0.046 1.00 0.00 O ATOM 370 CB HIS A 28 4.514 -5.448 1.207 1.00 0.00 C ATOM 371 CG HIS A 28 5.540 -6.536 1.278 1.00 0.00 C ATOM 372 ND1 HIS A 28 6.839 -6.320 1.685 1.00 0.00 N ATOM 373 CD2 HIS A 28 5.451 -7.856 0.992 1.00 0.00 C ATOM 374 CE1 HIS A 28 7.506 -7.460 1.645 1.00 0.00 C ATOM 375 NE2 HIS A 28 6.686 -8.408 1.228 1.00 0.00 N ATOM 0 H HIS A 28 3.456 -6.046 -1.130 1.00 0.00 H new ATOM 0 HA HIS A 28 2.838 -6.705 1.684 1.00 0.00 H new ATOM 0 HB2 HIS A 28 4.796 -4.745 0.423 1.00 0.00 H new ATOM 0 HB3 HIS A 28 4.517 -4.895 2.146 1.00 0.00 H new ATOM 0 HD1 HIS A 28 7.225 -5.421 1.972 1.00 0.00 H new ATOM 0 HD2 HIS A 28 4.572 -8.378 0.643 1.00 0.00 H new ATOM 0 HE1 HIS A 28 8.545 -7.594 1.908 1.00 0.00 H new ATOM 383 N ALA A 29 1.968 -4.248 2.232 1.00 0.00 N ATOM 384 CA ALA A 29 1.050 -3.139 2.459 1.00 0.00 C ATOM 385 C ALA A 29 1.587 -1.848 1.851 1.00 0.00 C ATOM 386 O ALA A 29 0.820 -0.998 1.399 1.00 0.00 O ATOM 387 CB ALA A 29 0.799 -2.959 3.949 1.00 0.00 C ATOM 0 H ALA A 29 2.484 -4.545 3.060 1.00 0.00 H new ATOM 0 HA ALA A 29 0.106 -3.375 1.968 1.00 0.00 H new ATOM 0 HB1 ALA A 29 0.112 -2.127 4.104 1.00 0.00 H new ATOM 0 HB2 ALA A 29 0.363 -3.871 4.357 1.00 0.00 H new ATOM 0 HB3 ALA A 29 1.742 -2.750 4.454 1.00 0.00 H new ATOM 393 N ASP A 30 2.908 -1.708 1.844 1.00 0.00 N ATOM 394 CA ASP A 30 3.547 -0.520 1.290 1.00 0.00 C ATOM 395 C ASP A 30 3.877 -0.718 -0.186 1.00 0.00 C ATOM 396 O ASP A 30 3.939 0.243 -0.954 1.00 0.00 O ATOM 397 CB ASP A 30 4.821 -0.190 2.070 1.00 0.00 C ATOM 398 CG ASP A 30 5.605 -1.431 2.450 1.00 0.00 C ATOM 399 OD1 ASP A 30 5.425 -2.472 1.785 1.00 0.00 O ATOM 400 OD2 ASP A 30 6.397 -1.360 3.413 1.00 0.00 O ATOM 0 H ASP A 30 3.557 -2.402 2.215 1.00 0.00 H new ATOM 0 HA ASP A 30 2.849 0.313 1.379 1.00 0.00 H new ATOM 0 HB2 ASP A 30 5.452 0.465 1.469 1.00 0.00 H new ATOM 0 HB3 ASP A 30 4.558 0.361 2.973 1.00 0.00 H new ATOM 405 N CYS A 31 4.089 -1.970 -0.577 1.00 0.00 N ATOM 406 CA CYS A 31 4.414 -2.295 -1.960 1.00 0.00 C ATOM 407 C CYS A 31 3.168 -2.242 -2.839 1.00 0.00 C ATOM 408 O CYS A 31 3.258 -2.061 -4.053 1.00 0.00 O ATOM 409 CB CYS A 31 5.051 -3.684 -2.044 1.00 0.00 C ATOM 410 SG CYS A 31 6.731 -3.774 -1.344 1.00 0.00 S ATOM 0 H CYS A 31 4.041 -2.777 0.045 1.00 0.00 H new ATOM 0 HA CYS A 31 5.126 -1.553 -2.323 1.00 0.00 H new ATOM 0 HB2 CYS A 31 4.413 -4.397 -1.522 1.00 0.00 H new ATOM 0 HB3 CYS A 31 5.087 -3.993 -3.089 1.00 0.00 H new ATOM 415 N PHE A 32 2.004 -2.400 -2.216 1.00 0.00 N ATOM 416 CA PHE A 32 0.739 -2.371 -2.941 1.00 0.00 C ATOM 417 C PHE A 32 0.260 -0.936 -3.140 1.00 0.00 C ATOM 418 O PHE A 32 -0.926 -0.691 -3.363 1.00 0.00 O ATOM 419 CB PHE A 32 -0.323 -3.175 -2.188 1.00 0.00 C ATOM 420 CG PHE A 32 -1.580 -3.396 -2.980 1.00 0.00 C ATOM 421 CD1 PHE A 32 -1.532 -3.989 -4.231 1.00 0.00 C ATOM 422 CD2 PHE A 32 -2.810 -3.010 -2.473 1.00 0.00 C ATOM 423 CE1 PHE A 32 -2.687 -4.194 -4.962 1.00 0.00 C ATOM 424 CE2 PHE A 32 -3.969 -3.213 -3.199 1.00 0.00 C ATOM 425 CZ PHE A 32 -3.907 -3.804 -4.445 1.00 0.00 C ATOM 0 H PHE A 32 1.911 -2.549 -1.211 1.00 0.00 H new ATOM 0 HA PHE A 32 0.899 -2.822 -3.920 1.00 0.00 H new ATOM 0 HB2 PHE A 32 0.095 -4.142 -1.908 1.00 0.00 H new ATOM 0 HB3 PHE A 32 -0.572 -2.656 -1.263 1.00 0.00 H new ATOM 0 HD1 PHE A 32 -0.580 -4.295 -4.640 1.00 0.00 H new ATOM 0 HD2 PHE A 32 -2.864 -2.545 -1.500 1.00 0.00 H new ATOM 0 HE1 PHE A 32 -2.636 -4.658 -5.936 1.00 0.00 H new ATOM 0 HE2 PHE A 32 -4.922 -2.909 -2.792 1.00 0.00 H new ATOM 0 HZ PHE A 32 -4.811 -3.961 -5.015 1.00 0.00 H new ATOM 435 N VAL A 33 1.190 0.010 -3.058 1.00 0.00 N ATOM 436 CA VAL A 33 0.865 1.420 -3.229 1.00 0.00 C ATOM 437 C VAL A 33 1.007 1.844 -4.687 1.00 0.00 C ATOM 438 O VAL A 33 1.806 1.279 -5.434 1.00 0.00 O ATOM 439 CB VAL A 33 1.764 2.315 -2.356 1.00 0.00 C ATOM 440 CG1 VAL A 33 1.600 1.964 -0.885 1.00 0.00 C ATOM 441 CG2 VAL A 33 3.219 2.186 -2.784 1.00 0.00 C ATOM 0 H VAL A 33 2.176 -0.176 -2.874 1.00 0.00 H new ATOM 0 HA VAL A 33 -0.172 1.545 -2.916 1.00 0.00 H new ATOM 0 HB VAL A 33 1.458 3.352 -2.494 1.00 0.00 H new ATOM 0 HG11 VAL A 33 2.243 2.607 -0.284 1.00 0.00 H new ATOM 0 HG12 VAL A 33 0.561 2.111 -0.589 1.00 0.00 H new ATOM 0 HG13 VAL A 33 1.878 0.922 -0.726 1.00 0.00 H new ATOM 0 HG21 VAL A 33 3.841 2.825 -2.157 1.00 0.00 H new ATOM 0 HG22 VAL A 33 3.539 1.150 -2.676 1.00 0.00 H new ATOM 0 HG23 VAL A 33 3.320 2.491 -3.826 1.00 0.00 H new ATOM 451 N CYS A 34 0.227 2.843 -5.086 1.00 0.00 N ATOM 452 CA CYS A 34 0.265 3.345 -6.454 1.00 0.00 C ATOM 453 C CYS A 34 1.699 3.638 -6.886 1.00 0.00 C ATOM 454 O CYS A 34 2.613 3.673 -6.061 1.00 0.00 O ATOM 455 CB CYS A 34 -0.586 4.609 -6.580 1.00 0.00 C ATOM 456 SG CYS A 34 0.184 6.098 -5.867 1.00 0.00 S ATOM 0 H CYS A 34 -0.440 3.321 -4.480 1.00 0.00 H new ATOM 0 HA CYS A 34 -0.143 2.575 -7.109 1.00 0.00 H new ATOM 0 HB2 CYS A 34 -0.794 4.790 -7.634 1.00 0.00 H new ATOM 0 HB3 CYS A 34 -1.545 4.439 -6.090 1.00 0.00 H new ATOM 461 N VAL A 35 1.889 3.850 -8.184 1.00 0.00 N ATOM 462 CA VAL A 35 3.210 4.143 -8.727 1.00 0.00 C ATOM 463 C VAL A 35 3.386 5.637 -8.969 1.00 0.00 C ATOM 464 O VAL A 35 4.021 6.050 -9.940 1.00 0.00 O ATOM 465 CB VAL A 35 3.455 3.387 -10.046 1.00 0.00 C ATOM 466 CG1 VAL A 35 3.377 1.884 -9.824 1.00 0.00 C ATOM 467 CG2 VAL A 35 2.458 3.830 -11.106 1.00 0.00 C ATOM 0 H VAL A 35 1.144 3.824 -8.880 1.00 0.00 H new ATOM 0 HA VAL A 35 3.937 3.811 -7.986 1.00 0.00 H new ATOM 0 HB VAL A 35 4.458 3.625 -10.400 1.00 0.00 H new ATOM 0 HG11 VAL A 35 3.553 1.367 -10.767 1.00 0.00 H new ATOM 0 HG12 VAL A 35 4.134 1.584 -9.099 1.00 0.00 H new ATOM 0 HG13 VAL A 35 2.389 1.623 -9.446 1.00 0.00 H new ATOM 0 HG21 VAL A 35 2.645 3.286 -12.032 1.00 0.00 H new ATOM 0 HG22 VAL A 35 1.445 3.623 -10.762 1.00 0.00 H new ATOM 0 HG23 VAL A 35 2.568 4.899 -11.285 1.00 0.00 H new ATOM 477 N THR A 36 2.820 6.447 -8.079 1.00 0.00 N ATOM 478 CA THR A 36 2.913 7.896 -8.196 1.00 0.00 C ATOM 479 C THR A 36 3.298 8.531 -6.865 1.00 0.00 C ATOM 480 O THR A 36 4.437 8.959 -6.676 1.00 0.00 O ATOM 481 CB THR A 36 1.584 8.508 -8.678 1.00 0.00 C ATOM 482 OG1 THR A 36 1.219 7.949 -9.945 1.00 0.00 O ATOM 483 CG2 THR A 36 1.696 10.020 -8.799 1.00 0.00 C ATOM 0 H THR A 36 2.292 6.123 -7.269 1.00 0.00 H new ATOM 0 HA THR A 36 3.688 8.104 -8.933 1.00 0.00 H new ATOM 0 HB THR A 36 0.814 8.275 -7.942 1.00 0.00 H new ATOM 0 HG1 THR A 36 0.389 7.436 -9.850 1.00 0.00 H new ATOM 0 HG21 THR A 36 0.745 10.429 -9.141 1.00 0.00 H new ATOM 0 HG22 THR A 36 1.945 10.445 -7.827 1.00 0.00 H new ATOM 0 HG23 THR A 36 2.478 10.271 -9.516 1.00 0.00 H new ATOM 491 N CYS A 37 2.342 8.590 -5.944 1.00 0.00 N ATOM 492 CA CYS A 37 2.580 9.173 -4.629 1.00 0.00 C ATOM 493 C CYS A 37 2.884 8.088 -3.600 1.00 0.00 C ATOM 494 O CYS A 37 3.273 8.381 -2.470 1.00 0.00 O ATOM 495 CB CYS A 37 1.366 9.989 -4.182 1.00 0.00 C ATOM 496 SG CYS A 37 -0.068 8.979 -3.688 1.00 0.00 S ATOM 0 H CYS A 37 1.394 8.241 -6.084 1.00 0.00 H new ATOM 0 HA CYS A 37 3.445 9.832 -4.703 1.00 0.00 H new ATOM 0 HB2 CYS A 37 1.656 10.623 -3.344 1.00 0.00 H new ATOM 0 HB3 CYS A 37 1.068 10.651 -4.995 1.00 0.00 H new ATOM 501 N SER A 38 2.704 6.833 -4.000 1.00 0.00 N ATOM 502 CA SER A 38 2.955 5.704 -3.113 1.00 0.00 C ATOM 503 C SER A 38 1.883 5.614 -2.031 1.00 0.00 C ATOM 504 O SER A 38 2.189 5.559 -0.839 1.00 0.00 O ATOM 505 CB SER A 38 4.337 5.832 -2.468 1.00 0.00 C ATOM 506 OG SER A 38 4.892 4.557 -2.194 1.00 0.00 O ATOM 0 H SER A 38 2.385 6.573 -4.933 1.00 0.00 H new ATOM 0 HA SER A 38 2.923 4.792 -3.709 1.00 0.00 H new ATOM 0 HB2 SER A 38 5.001 6.386 -3.131 1.00 0.00 H new ATOM 0 HB3 SER A 38 4.259 6.404 -1.544 1.00 0.00 H new ATOM 0 HG SER A 38 4.767 4.343 -1.246 1.00 0.00 H new ATOM 512 N LYS A 39 0.624 5.601 -2.454 1.00 0.00 N ATOM 513 CA LYS A 39 -0.496 5.517 -1.524 1.00 0.00 C ATOM 514 C LYS A 39 -0.998 4.081 -1.405 1.00 0.00 C ATOM 515 O LYS A 39 -1.229 3.407 -2.409 1.00 0.00 O ATOM 516 CB LYS A 39 -1.636 6.430 -1.982 1.00 0.00 C ATOM 517 CG LYS A 39 -2.911 6.262 -1.175 1.00 0.00 C ATOM 518 CD LYS A 39 -3.763 7.520 -1.210 1.00 0.00 C ATOM 519 CE LYS A 39 -3.394 8.474 -0.084 1.00 0.00 C ATOM 520 NZ LYS A 39 -4.470 9.471 0.172 1.00 0.00 N ATOM 0 H LYS A 39 0.353 5.648 -3.436 1.00 0.00 H new ATOM 0 HA LYS A 39 -0.147 5.844 -0.544 1.00 0.00 H new ATOM 0 HB2 LYS A 39 -1.308 7.467 -1.916 1.00 0.00 H new ATOM 0 HB3 LYS A 39 -1.851 6.230 -3.032 1.00 0.00 H new ATOM 0 HG2 LYS A 39 -3.484 5.422 -1.569 1.00 0.00 H new ATOM 0 HG3 LYS A 39 -2.660 6.020 -0.142 1.00 0.00 H new ATOM 0 HD2 LYS A 39 -3.635 8.021 -2.170 1.00 0.00 H new ATOM 0 HD3 LYS A 39 -4.816 7.250 -1.129 1.00 0.00 H new ATOM 0 HE2 LYS A 39 -3.202 7.905 0.826 1.00 0.00 H new ATOM 0 HE3 LYS A 39 -2.470 8.994 -0.336 1.00 0.00 H new ATOM 0 HZ1 LYS A 39 -4.181 10.103 0.946 1.00 0.00 H new ATOM 0 HZ2 LYS A 39 -4.636 10.031 -0.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 39 -5.345 8.976 0.438 1.00 0.00 H new ATOM 534 N LYS A 40 -1.166 3.619 -0.170 1.00 0.00 N ATOM 535 CA LYS A 40 -1.643 2.264 0.081 1.00 0.00 C ATOM 536 C LYS A 40 -3.038 2.062 -0.501 1.00 0.00 C ATOM 537 O LYS A 40 -3.996 2.716 -0.086 1.00 0.00 O ATOM 538 CB LYS A 40 -1.660 1.979 1.585 1.00 0.00 C ATOM 539 CG LYS A 40 -2.185 3.135 2.418 1.00 0.00 C ATOM 540 CD LYS A 40 -2.465 2.709 3.849 1.00 0.00 C ATOM 541 CE LYS A 40 -3.338 3.724 4.572 1.00 0.00 C ATOM 542 NZ LYS A 40 -4.776 3.571 4.218 1.00 0.00 N ATOM 0 H LYS A 40 -0.979 4.163 0.672 1.00 0.00 H new ATOM 0 HA LYS A 40 -0.961 1.568 -0.407 1.00 0.00 H new ATOM 0 HB2 LYS A 40 -2.275 1.099 1.772 1.00 0.00 H new ATOM 0 HB3 LYS A 40 -0.649 1.737 1.912 1.00 0.00 H new ATOM 0 HG2 LYS A 40 -1.458 3.947 2.415 1.00 0.00 H new ATOM 0 HG3 LYS A 40 -3.098 3.524 1.968 1.00 0.00 H new ATOM 0 HD2 LYS A 40 -2.958 1.737 3.851 1.00 0.00 H new ATOM 0 HD3 LYS A 40 -1.523 2.590 4.385 1.00 0.00 H new ATOM 0 HE2 LYS A 40 -3.215 3.607 5.649 1.00 0.00 H new ATOM 0 HE3 LYS A 40 -3.007 4.732 4.321 1.00 0.00 H new ATOM 0 HZ1 LYS A 40 -5.337 4.281 4.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 40 -4.898 3.707 3.194 1.00 0.00 H new ATOM 0 HZ3 LYS A 40 -5.099 2.618 4.481 1.00 0.00 H new ATOM 556 N LEU A 41 -3.147 1.152 -1.463 1.00 0.00 N ATOM 557 CA LEU A 41 -4.426 0.862 -2.101 1.00 0.00 C ATOM 558 C LEU A 41 -5.102 -0.338 -1.446 1.00 0.00 C ATOM 559 O LEU A 41 -5.926 -1.012 -2.063 1.00 0.00 O ATOM 560 CB LEU A 41 -4.225 0.597 -3.594 1.00 0.00 C ATOM 561 CG LEU A 41 -3.381 1.624 -4.350 1.00 0.00 C ATOM 562 CD1 LEU A 41 -3.006 1.097 -5.726 1.00 0.00 C ATOM 563 CD2 LEU A 41 -4.128 2.945 -4.469 1.00 0.00 C ATOM 0 H LEU A 41 -2.365 0.602 -1.818 1.00 0.00 H new ATOM 0 HA LEU A 41 -5.071 1.731 -1.976 1.00 0.00 H new ATOM 0 HB2 LEU A 41 -3.760 -0.382 -3.709 1.00 0.00 H new ATOM 0 HB3 LEU A 41 -5.205 0.542 -4.068 1.00 0.00 H new ATOM 0 HG LEU A 41 -2.464 1.797 -3.787 1.00 0.00 H new ATOM 0 HD11 LEU A 41 -2.406 1.841 -6.249 1.00 0.00 H new ATOM 0 HD12 LEU A 41 -2.431 0.177 -5.619 1.00 0.00 H new ATOM 0 HD13 LEU A 41 -3.912 0.895 -6.297 1.00 0.00 H new ATOM 0 HD21 LEU A 41 -3.512 3.664 -5.010 1.00 0.00 H new ATOM 0 HD22 LEU A 41 -5.061 2.788 -5.009 1.00 0.00 H new ATOM 0 HD23 LEU A 41 -4.346 3.331 -3.473 1.00 0.00 H new ATOM 575 N ALA A 42 -4.748 -0.599 -0.192 1.00 0.00 N ATOM 576 CA ALA A 42 -5.323 -1.715 0.548 1.00 0.00 C ATOM 577 C ALA A 42 -6.845 -1.711 0.452 1.00 0.00 C ATOM 578 O ALA A 42 -7.509 -0.836 1.005 1.00 0.00 O ATOM 579 CB ALA A 42 -4.884 -1.665 2.004 1.00 0.00 C ATOM 0 H ALA A 42 -4.065 -0.052 0.333 1.00 0.00 H new ATOM 0 HA ALA A 42 -4.959 -2.641 0.102 1.00 0.00 H new ATOM 0 HB1 ALA A 42 -5.321 -2.504 2.545 1.00 0.00 H new ATOM 0 HB2 ALA A 42 -3.797 -1.724 2.059 1.00 0.00 H new ATOM 0 HB3 ALA A 42 -5.219 -0.730 2.453 1.00 0.00 H new ATOM 585 N GLY A 43 -7.391 -2.696 -0.254 1.00 0.00 N ATOM 586 CA GLY A 43 -8.831 -2.787 -0.411 1.00 0.00 C ATOM 587 C GLY A 43 -9.470 -1.441 -0.688 1.00 0.00 C ATOM 588 O GLY A 43 -10.636 -1.222 -0.362 1.00 0.00 O ATOM 0 H GLY A 43 -6.862 -3.433 -0.720 1.00 0.00 H new ATOM 0 HA2 GLY A 43 -9.062 -3.470 -1.228 1.00 0.00 H new ATOM 0 HA3 GLY A 43 -9.266 -3.213 0.493 1.00 0.00 H new ATOM 592 N GLN A 44 -8.704 -0.537 -1.291 1.00 0.00 N ATOM 593 CA GLN A 44 -9.203 0.795 -1.609 1.00 0.00 C ATOM 594 C GLN A 44 -9.559 0.904 -3.088 1.00 0.00 C ATOM 595 O GLN A 44 -9.457 -0.070 -3.834 1.00 0.00 O ATOM 596 CB GLN A 44 -8.161 1.854 -1.244 1.00 0.00 C ATOM 597 CG GLN A 44 -7.621 1.714 0.170 1.00 0.00 C ATOM 598 CD GLN A 44 -7.235 3.046 0.782 1.00 0.00 C ATOM 599 OE1 GLN A 44 -6.054 3.337 0.969 1.00 0.00 O ATOM 600 NE2 GLN A 44 -8.233 3.863 1.098 1.00 0.00 N ATOM 0 H GLN A 44 -7.737 -0.703 -1.569 1.00 0.00 H new ATOM 0 HA GLN A 44 -10.106 0.967 -1.023 1.00 0.00 H new ATOM 0 HB2 GLN A 44 -7.331 1.793 -1.948 1.00 0.00 H new ATOM 0 HB3 GLN A 44 -8.605 2.843 -1.358 1.00 0.00 H new ATOM 0 HG2 GLN A 44 -8.374 1.235 0.796 1.00 0.00 H new ATOM 0 HG3 GLN A 44 -6.751 1.058 0.159 1.00 0.00 H new ATOM 0 HE21 GLN A 44 -9.198 3.580 0.925 1.00 0.00 H new ATOM 0 HE22 GLN A 44 -8.035 4.773 1.514 1.00 0.00 H new ATOM 609 N ARG A 45 -9.976 2.095 -3.505 1.00 0.00 N ATOM 610 CA ARG A 45 -10.349 2.331 -4.895 1.00 0.00 C ATOM 611 C ARG A 45 -9.132 2.734 -5.723 1.00 0.00 C ATOM 612 O ARG A 45 -8.385 3.638 -5.348 1.00 0.00 O ATOM 613 CB ARG A 45 -11.421 3.418 -4.981 1.00 0.00 C ATOM 614 CG ARG A 45 -12.599 3.187 -4.048 1.00 0.00 C ATOM 615 CD ARG A 45 -13.885 3.761 -4.622 1.00 0.00 C ATOM 616 NE ARG A 45 -14.544 2.826 -5.530 1.00 0.00 N ATOM 617 CZ ARG A 45 -15.493 1.978 -5.150 1.00 0.00 C ATOM 618 NH1 ARG A 45 -15.892 1.947 -3.886 1.00 0.00 N ATOM 619 NH2 ARG A 45 -16.045 1.158 -6.035 1.00 0.00 N ATOM 0 H ARG A 45 -10.064 2.912 -2.900 1.00 0.00 H new ATOM 0 HA ARG A 45 -10.751 1.402 -5.300 1.00 0.00 H new ATOM 0 HB2 ARG A 45 -10.968 4.382 -4.749 1.00 0.00 H new ATOM 0 HB3 ARG A 45 -11.786 3.476 -6.006 1.00 0.00 H new ATOM 0 HG2 ARG A 45 -12.722 2.118 -3.874 1.00 0.00 H new ATOM 0 HG3 ARG A 45 -12.394 3.646 -3.081 1.00 0.00 H new ATOM 0 HD2 ARG A 45 -14.564 4.015 -3.808 1.00 0.00 H new ATOM 0 HD3 ARG A 45 -13.664 4.687 -5.153 1.00 0.00 H new ATOM 0 HE ARG A 45 -14.260 2.824 -6.510 1.00 0.00 H new ATOM 0 HH11 ARG A 45 -15.470 2.575 -3.202 1.00 0.00 H new ATOM 0 HH12 ARG A 45 -16.621 1.295 -3.597 1.00 0.00 H new ATOM 0 HH21 ARG A 45 -15.741 1.178 -7.008 1.00 0.00 H new ATOM 0 HH22 ARG A 45 -16.774 0.507 -5.742 1.00 0.00 H new ATOM 633 N PHE A 46 -8.940 2.058 -6.851 1.00 0.00 N ATOM 634 CA PHE A 46 -7.813 2.345 -7.731 1.00 0.00 C ATOM 635 C PHE A 46 -8.088 1.847 -9.147 1.00 0.00 C ATOM 636 O PHE A 46 -8.972 1.017 -9.365 1.00 0.00 O ATOM 637 CB PHE A 46 -6.537 1.698 -7.190 1.00 0.00 C ATOM 638 CG PHE A 46 -6.604 0.199 -7.130 1.00 0.00 C ATOM 639 CD1 PHE A 46 -7.247 -0.438 -6.081 1.00 0.00 C ATOM 640 CD2 PHE A 46 -6.024 -0.574 -8.123 1.00 0.00 C ATOM 641 CE1 PHE A 46 -7.311 -1.818 -6.023 1.00 0.00 C ATOM 642 CE2 PHE A 46 -6.085 -1.954 -8.071 1.00 0.00 C ATOM 643 CZ PHE A 46 -6.729 -2.576 -7.019 1.00 0.00 C ATOM 0 H PHE A 46 -9.550 1.308 -7.177 1.00 0.00 H new ATOM 0 HA PHE A 46 -7.677 3.426 -7.764 1.00 0.00 H new ATOM 0 HB2 PHE A 46 -5.696 1.991 -7.818 1.00 0.00 H new ATOM 0 HB3 PHE A 46 -6.338 2.085 -6.191 1.00 0.00 H new ATOM 0 HD1 PHE A 46 -7.704 0.151 -5.299 1.00 0.00 H new ATOM 0 HD2 PHE A 46 -5.518 -0.093 -8.947 1.00 0.00 H new ATOM 0 HE1 PHE A 46 -7.815 -2.302 -5.200 1.00 0.00 H new ATOM 0 HE2 PHE A 46 -5.630 -2.545 -8.852 1.00 0.00 H new ATOM 0 HZ PHE A 46 -6.777 -3.654 -6.976 1.00 0.00 H new ATOM 653 N THR A 47 -7.325 2.359 -10.108 1.00 0.00 N ATOM 654 CA THR A 47 -7.487 1.968 -11.502 1.00 0.00 C ATOM 655 C THR A 47 -6.257 1.226 -12.012 1.00 0.00 C ATOM 656 O THR A 47 -5.132 1.709 -11.883 1.00 0.00 O ATOM 657 CB THR A 47 -7.744 3.192 -12.402 1.00 0.00 C ATOM 658 OG1 THR A 47 -8.937 3.864 -11.986 1.00 0.00 O ATOM 659 CG2 THR A 47 -7.874 2.774 -13.859 1.00 0.00 C ATOM 0 H THR A 47 -6.589 3.046 -9.946 1.00 0.00 H new ATOM 0 HA THR A 47 -8.351 1.305 -11.546 1.00 0.00 H new ATOM 0 HB THR A 47 -6.895 3.869 -12.308 1.00 0.00 H new ATOM 0 HG1 THR A 47 -9.092 4.642 -12.562 1.00 0.00 H new ATOM 0 HG21 THR A 47 -8.055 3.655 -14.475 1.00 0.00 H new ATOM 0 HG22 THR A 47 -6.953 2.288 -14.182 1.00 0.00 H new ATOM 0 HG23 THR A 47 -8.707 2.079 -13.965 1.00 0.00 H new ATOM 667 N ALA A 48 -6.478 0.051 -12.591 1.00 0.00 N ATOM 668 CA ALA A 48 -5.387 -0.756 -13.122 1.00 0.00 C ATOM 669 C ALA A 48 -5.146 -0.451 -14.597 1.00 0.00 C ATOM 670 O ALA A 48 -5.949 -0.815 -15.456 1.00 0.00 O ATOM 671 CB ALA A 48 -5.682 -2.236 -12.929 1.00 0.00 C ATOM 0 H ALA A 48 -7.403 -0.363 -12.704 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.480 -0.503 -12.572 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -4.858 -2.827 -13.330 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -5.797 -2.449 -11.866 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -6.603 -2.495 -13.452 1.00 0.00 H new ATOM 677 N VAL A 49 -4.035 0.220 -14.883 1.00 0.00 N ATOM 678 CA VAL A 49 -3.688 0.574 -16.255 1.00 0.00 C ATOM 679 C VAL A 49 -2.626 -0.367 -16.813 1.00 0.00 C ATOM 680 O VAL A 49 -1.662 -0.707 -16.128 1.00 0.00 O ATOM 681 CB VAL A 49 -3.174 2.023 -16.347 1.00 0.00 C ATOM 682 CG1 VAL A 49 -3.149 2.489 -17.795 1.00 0.00 C ATOM 683 CG2 VAL A 49 -4.031 2.947 -15.496 1.00 0.00 C ATOM 0 H VAL A 49 -3.360 0.529 -14.184 1.00 0.00 H new ATOM 0 HA VAL A 49 -4.599 0.481 -16.847 1.00 0.00 H new ATOM 0 HB VAL A 49 -2.155 2.054 -15.962 1.00 0.00 H new ATOM 0 HG11 VAL A 49 -2.783 3.515 -17.841 1.00 0.00 H new ATOM 0 HG12 VAL A 49 -2.490 1.842 -18.374 1.00 0.00 H new ATOM 0 HG13 VAL A 49 -4.156 2.444 -18.209 1.00 0.00 H new ATOM 0 HG21 VAL A 49 -3.654 3.967 -15.573 1.00 0.00 H new ATOM 0 HG22 VAL A 49 -5.062 2.914 -15.848 1.00 0.00 H new ATOM 0 HG23 VAL A 49 -3.993 2.623 -14.456 1.00 0.00 H new ATOM 693 N GLU A 50 -2.811 -0.784 -18.062 1.00 0.00 N ATOM 694 CA GLU A 50 -1.869 -1.687 -18.712 1.00 0.00 C ATOM 695 C GLU A 50 -0.436 -1.374 -18.291 1.00 0.00 C ATOM 696 O GLU A 50 0.400 -2.270 -18.181 1.00 0.00 O ATOM 697 CB GLU A 50 -1.998 -1.585 -20.234 1.00 0.00 C ATOM 698 CG GLU A 50 -1.741 -0.189 -20.774 1.00 0.00 C ATOM 699 CD GLU A 50 -1.498 -0.179 -22.271 1.00 0.00 C ATOM 700 OE1 GLU A 50 -2.487 -0.112 -23.031 1.00 0.00 O ATOM 701 OE2 GLU A 50 -0.321 -0.237 -22.683 1.00 0.00 O ATOM 0 H GLU A 50 -3.604 -0.511 -18.643 1.00 0.00 H new ATOM 0 HA GLU A 50 -2.107 -2.704 -18.401 1.00 0.00 H new ATOM 0 HB2 GLU A 50 -1.297 -2.279 -20.697 1.00 0.00 H new ATOM 0 HB3 GLU A 50 -2.999 -1.900 -20.527 1.00 0.00 H new ATOM 0 HG2 GLU A 50 -2.595 0.449 -20.544 1.00 0.00 H new ATOM 0 HG3 GLU A 50 -0.877 0.240 -20.266 1.00 0.00 H new ATOM 708 N ASP A 51 -0.161 -0.095 -18.056 1.00 0.00 N ATOM 709 CA ASP A 51 1.170 0.337 -17.646 1.00 0.00 C ATOM 710 C ASP A 51 1.405 0.046 -16.167 1.00 0.00 C ATOM 711 O ASP A 51 2.130 -0.884 -15.816 1.00 0.00 O ATOM 712 CB ASP A 51 1.350 1.832 -17.919 1.00 0.00 C ATOM 713 CG ASP A 51 0.042 2.595 -17.850 1.00 0.00 C ATOM 714 OD1 ASP A 51 -0.640 2.696 -18.891 1.00 0.00 O ATOM 715 OD2 ASP A 51 -0.299 3.091 -16.756 1.00 0.00 O ATOM 0 H ASP A 51 -0.842 0.660 -18.142 1.00 0.00 H new ATOM 0 HA ASP A 51 1.902 -0.222 -18.228 1.00 0.00 H new ATOM 0 HB2 ASP A 51 2.049 2.249 -17.194 1.00 0.00 H new ATOM 0 HB3 ASP A 51 1.795 1.967 -18.905 1.00 0.00 H new ATOM 720 N GLN A 52 0.786 0.848 -15.306 1.00 0.00 N ATOM 721 CA GLN A 52 0.930 0.676 -13.865 1.00 0.00 C ATOM 722 C GLN A 52 -0.371 1.014 -13.144 1.00 0.00 C ATOM 723 O GLN A 52 -1.366 1.374 -13.774 1.00 0.00 O ATOM 724 CB GLN A 52 2.063 1.556 -13.336 1.00 0.00 C ATOM 725 CG GLN A 52 3.408 1.273 -13.986 1.00 0.00 C ATOM 726 CD GLN A 52 4.204 0.218 -13.244 1.00 0.00 C ATOM 727 OE1 GLN A 52 5.215 0.519 -12.608 1.00 0.00 O ATOM 728 NE2 GLN A 52 3.751 -1.028 -13.320 1.00 0.00 N ATOM 0 H GLN A 52 0.181 1.622 -15.581 1.00 0.00 H new ATOM 0 HA GLN A 52 1.171 -0.369 -13.671 1.00 0.00 H new ATOM 0 HB2 GLN A 52 1.804 2.603 -13.497 1.00 0.00 H new ATOM 0 HB3 GLN A 52 2.152 1.411 -12.259 1.00 0.00 H new ATOM 0 HG2 GLN A 52 3.249 0.947 -15.014 1.00 0.00 H new ATOM 0 HG3 GLN A 52 3.987 2.195 -14.030 1.00 0.00 H new ATOM 0 HE21 GLN A 52 2.909 -1.233 -13.858 1.00 0.00 H new ATOM 0 HE22 GLN A 52 4.245 -1.780 -12.840 1.00 0.00 H new ATOM 737 N TYR A 53 -0.357 0.896 -11.821 1.00 0.00 N ATOM 738 CA TYR A 53 -1.536 1.186 -11.015 1.00 0.00 C ATOM 739 C TYR A 53 -1.503 2.620 -10.497 1.00 0.00 C ATOM 740 O TYR A 53 -0.434 3.172 -10.233 1.00 0.00 O ATOM 741 CB TYR A 53 -1.630 0.209 -9.841 1.00 0.00 C ATOM 742 CG TYR A 53 -1.388 -1.231 -10.231 1.00 0.00 C ATOM 743 CD1 TYR A 53 -1.948 -1.762 -11.387 1.00 0.00 C ATOM 744 CD2 TYR A 53 -0.600 -2.062 -9.444 1.00 0.00 C ATOM 745 CE1 TYR A 53 -1.730 -3.078 -11.746 1.00 0.00 C ATOM 746 CE2 TYR A 53 -0.376 -3.378 -9.796 1.00 0.00 C ATOM 747 CZ TYR A 53 -0.943 -3.882 -10.948 1.00 0.00 C ATOM 748 OH TYR A 53 -0.723 -5.193 -11.303 1.00 0.00 O ATOM 0 H TYR A 53 0.459 0.601 -11.284 1.00 0.00 H new ATOM 0 HA TYR A 53 -2.415 1.068 -11.648 1.00 0.00 H new ATOM 0 HB2 TYR A 53 -0.905 0.497 -9.080 1.00 0.00 H new ATOM 0 HB3 TYR A 53 -2.618 0.293 -9.388 1.00 0.00 H new ATOM 0 HD1 TYR A 53 -2.564 -1.135 -12.015 1.00 0.00 H new ATOM 0 HD2 TYR A 53 -0.155 -1.671 -8.541 1.00 0.00 H new ATOM 0 HE1 TYR A 53 -2.174 -3.475 -12.647 1.00 0.00 H new ATOM 0 HE2 TYR A 53 0.240 -4.009 -9.173 1.00 0.00 H new ATOM 0 HH TYR A 53 -0.147 -5.620 -10.635 1.00 0.00 H new ATOM 758 N TYR A 54 -2.680 3.218 -10.353 1.00 0.00 N ATOM 759 CA TYR A 54 -2.787 4.589 -9.867 1.00 0.00 C ATOM 760 C TYR A 54 -3.954 4.733 -8.895 1.00 0.00 C ATOM 761 O TYR A 54 -5.039 4.198 -9.125 1.00 0.00 O ATOM 762 CB TYR A 54 -2.964 5.555 -11.040 1.00 0.00 C ATOM 763 CG TYR A 54 -1.747 5.652 -11.933 1.00 0.00 C ATOM 764 CD1 TYR A 54 -1.497 4.694 -12.907 1.00 0.00 C ATOM 765 CD2 TYR A 54 -0.847 6.703 -11.801 1.00 0.00 C ATOM 766 CE1 TYR A 54 -0.387 4.779 -13.724 1.00 0.00 C ATOM 767 CE2 TYR A 54 0.265 6.796 -12.615 1.00 0.00 C ATOM 768 CZ TYR A 54 0.491 5.832 -13.575 1.00 0.00 C ATOM 769 OH TYR A 54 1.599 5.921 -14.387 1.00 0.00 O ATOM 0 H TYR A 54 -3.574 2.775 -10.566 1.00 0.00 H new ATOM 0 HA TYR A 54 -1.865 4.833 -9.339 1.00 0.00 H new ATOM 0 HB2 TYR A 54 -3.818 5.236 -11.637 1.00 0.00 H new ATOM 0 HB3 TYR A 54 -3.199 6.546 -10.652 1.00 0.00 H new ATOM 0 HD1 TYR A 54 -2.183 3.868 -13.027 1.00 0.00 H new ATOM 0 HD2 TYR A 54 -1.020 7.459 -11.050 1.00 0.00 H new ATOM 0 HE1 TYR A 54 -0.207 4.025 -14.476 1.00 0.00 H new ATOM 0 HE2 TYR A 54 0.954 7.620 -12.500 1.00 0.00 H new ATOM 0 HH TYR A 54 2.113 6.722 -14.153 1.00 0.00 H new ATOM 779 N CYS A 55 -3.722 5.460 -7.807 1.00 0.00 N ATOM 780 CA CYS A 55 -4.752 5.677 -6.798 1.00 0.00 C ATOM 781 C CYS A 55 -5.715 6.778 -7.231 1.00 0.00 C ATOM 782 O CYS A 55 -5.336 7.701 -7.952 1.00 0.00 O ATOM 783 CB CYS A 55 -4.112 6.042 -5.457 1.00 0.00 C ATOM 784 SG CYS A 55 -3.448 7.737 -5.387 1.00 0.00 S ATOM 0 H CYS A 55 -2.829 5.909 -7.602 1.00 0.00 H new ATOM 0 HA CYS A 55 -5.315 4.751 -6.685 1.00 0.00 H new ATOM 0 HB2 CYS A 55 -4.854 5.921 -4.668 1.00 0.00 H new ATOM 0 HB3 CYS A 55 -3.306 5.339 -5.248 1.00 0.00 H new ATOM 789 N VAL A 56 -6.963 6.673 -6.786 1.00 0.00 N ATOM 790 CA VAL A 56 -7.981 7.660 -7.126 1.00 0.00 C ATOM 791 C VAL A 56 -7.460 9.079 -6.925 1.00 0.00 C ATOM 792 O VAL A 56 -7.748 9.975 -7.719 1.00 0.00 O ATOM 793 CB VAL A 56 -9.254 7.468 -6.281 1.00 0.00 C ATOM 794 CG1 VAL A 56 -10.291 8.525 -6.628 1.00 0.00 C ATOM 795 CG2 VAL A 56 -9.819 6.070 -6.479 1.00 0.00 C ATOM 0 H VAL A 56 -7.293 5.915 -6.189 1.00 0.00 H new ATOM 0 HA VAL A 56 -8.226 7.512 -8.178 1.00 0.00 H new ATOM 0 HB VAL A 56 -8.991 7.583 -5.229 1.00 0.00 H new ATOM 0 HG11 VAL A 56 -11.183 8.373 -6.021 1.00 0.00 H new ATOM 0 HG12 VAL A 56 -9.882 9.515 -6.429 1.00 0.00 H new ATOM 0 HG13 VAL A 56 -10.553 8.446 -7.683 1.00 0.00 H new ATOM 0 HG21 VAL A 56 -10.718 5.952 -5.874 1.00 0.00 H new ATOM 0 HG22 VAL A 56 -10.067 5.923 -7.530 1.00 0.00 H new ATOM 0 HG23 VAL A 56 -9.078 5.331 -6.174 1.00 0.00 H new ATOM 805 N ASP A 57 -6.692 9.276 -5.859 1.00 0.00 N ATOM 806 CA ASP A 57 -6.129 10.585 -5.554 1.00 0.00 C ATOM 807 C ASP A 57 -5.194 11.048 -6.667 1.00 0.00 C ATOM 808 O ASP A 57 -5.062 12.244 -6.926 1.00 0.00 O ATOM 809 CB ASP A 57 -5.376 10.543 -4.223 1.00 0.00 C ATOM 810 CG ASP A 57 -6.266 10.882 -3.044 1.00 0.00 C ATOM 811 OD1 ASP A 57 -7.088 10.025 -2.657 1.00 0.00 O ATOM 812 OD2 ASP A 57 -6.141 12.003 -2.508 1.00 0.00 O ATOM 0 H ASP A 57 -6.445 8.545 -5.192 1.00 0.00 H new ATOM 0 HA ASP A 57 -6.951 11.297 -5.475 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -4.951 9.549 -4.080 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -4.542 11.244 -4.258 1.00 0.00 H new ATOM 817 N CYS A 58 -4.545 10.091 -7.323 1.00 0.00 N ATOM 818 CA CYS A 58 -3.620 10.399 -8.407 1.00 0.00 C ATOM 819 C CYS A 58 -4.340 10.399 -9.753 1.00 0.00 C ATOM 820 O CYS A 58 -4.354 11.406 -10.462 1.00 0.00 O ATOM 821 CB CYS A 58 -2.473 9.387 -8.431 1.00 0.00 C ATOM 822 SG CYS A 58 -1.238 9.632 -7.114 1.00 0.00 S ATOM 0 H CYS A 58 -4.643 9.096 -7.122 1.00 0.00 H new ATOM 0 HA CYS A 58 -3.213 11.395 -8.231 1.00 0.00 H new ATOM 0 HB2 CYS A 58 -2.887 8.382 -8.344 1.00 0.00 H new ATOM 0 HB3 CYS A 58 -1.973 9.443 -9.398 1.00 0.00 H new ATOM 827 N TYR A 59 -4.938 9.264 -10.097 1.00 0.00 N ATOM 828 CA TYR A 59 -5.659 9.132 -11.358 1.00 0.00 C ATOM 829 C TYR A 59 -6.469 10.389 -11.657 1.00 0.00 C ATOM 830 O TYR A 59 -6.417 10.928 -12.763 1.00 0.00 O ATOM 831 CB TYR A 59 -6.583 7.914 -11.316 1.00 0.00 C ATOM 832 CG TYR A 59 -6.941 7.378 -12.683 1.00 0.00 C ATOM 833 CD1 TYR A 59 -8.054 7.851 -13.367 1.00 0.00 C ATOM 834 CD2 TYR A 59 -6.166 6.399 -13.292 1.00 0.00 C ATOM 835 CE1 TYR A 59 -8.386 7.363 -14.617 1.00 0.00 C ATOM 836 CE2 TYR A 59 -6.489 5.906 -14.542 1.00 0.00 C ATOM 837 CZ TYR A 59 -7.600 6.391 -15.200 1.00 0.00 C ATOM 838 OH TYR A 59 -7.926 5.904 -16.445 1.00 0.00 O ATOM 0 H TYR A 59 -4.938 8.422 -9.521 1.00 0.00 H new ATOM 0 HA TYR A 59 -4.926 8.997 -12.154 1.00 0.00 H new ATOM 0 HB2 TYR A 59 -6.102 7.124 -10.740 1.00 0.00 H new ATOM 0 HB3 TYR A 59 -7.499 8.181 -10.789 1.00 0.00 H new ATOM 0 HD1 TYR A 59 -8.671 8.613 -12.914 1.00 0.00 H new ATOM 0 HD2 TYR A 59 -5.296 6.016 -12.780 1.00 0.00 H new ATOM 0 HE1 TYR A 59 -9.256 7.741 -15.134 1.00 0.00 H new ATOM 0 HE2 TYR A 59 -5.875 5.145 -15.001 1.00 0.00 H new ATOM 0 HH TYR A 59 -7.271 5.226 -16.713 1.00 0.00 H new ATOM 848 N LYS A 60 -7.218 10.853 -10.662 1.00 0.00 N ATOM 849 CA LYS A 60 -8.040 12.048 -10.815 1.00 0.00 C ATOM 850 C LYS A 60 -7.200 13.227 -11.296 1.00 0.00 C ATOM 851 O LYS A 60 -7.663 14.048 -12.087 1.00 0.00 O ATOM 852 CB LYS A 60 -8.717 12.399 -9.488 1.00 0.00 C ATOM 853 CG LYS A 60 -7.744 12.817 -8.400 1.00 0.00 C ATOM 854 CD LYS A 60 -7.508 14.318 -8.409 1.00 0.00 C ATOM 855 CE LYS A 60 -8.697 15.072 -7.835 1.00 0.00 C ATOM 856 NZ LYS A 60 -8.578 15.256 -6.362 1.00 0.00 N ATOM 0 H LYS A 60 -7.273 10.419 -9.740 1.00 0.00 H new ATOM 0 HA LYS A 60 -8.805 11.840 -11.563 1.00 0.00 H new ATOM 0 HB2 LYS A 60 -9.430 13.206 -9.656 1.00 0.00 H new ATOM 0 HB3 LYS A 60 -9.287 11.537 -9.142 1.00 0.00 H new ATOM 0 HG2 LYS A 60 -8.133 12.515 -7.427 1.00 0.00 H new ATOM 0 HG3 LYS A 60 -6.796 12.298 -8.540 1.00 0.00 H new ATOM 0 HD2 LYS A 60 -6.614 14.550 -7.830 1.00 0.00 H new ATOM 0 HD3 LYS A 60 -7.322 14.652 -9.430 1.00 0.00 H new ATOM 0 HE2 LYS A 60 -8.777 16.046 -8.317 1.00 0.00 H new ATOM 0 HE3 LYS A 60 -9.615 14.529 -8.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 60 -9.408 15.774 -6.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 60 -8.528 14.326 -5.899 1.00 0.00 H new ATOM 0 HZ3 LYS A 60 -7.716 15.796 -6.148 1.00 0.00 H new ATOM 870 N ASN A 61 -5.964 13.303 -10.815 1.00 0.00 N ATOM 871 CA ASN A 61 -5.060 14.381 -11.198 1.00 0.00 C ATOM 872 C ASN A 61 -4.459 14.124 -12.577 1.00 0.00 C ATOM 873 O ASN A 61 -4.571 14.955 -13.479 1.00 0.00 O ATOM 874 CB ASN A 61 -3.943 14.530 -10.162 1.00 0.00 C ATOM 875 CG ASN A 61 -2.665 15.082 -10.765 1.00 0.00 C ATOM 876 OD1 ASN A 61 -2.702 15.943 -11.644 1.00 0.00 O ATOM 877 ND2 ASN A 61 -1.527 14.586 -10.295 1.00 0.00 N ATOM 0 H ASN A 61 -5.565 12.631 -10.159 1.00 0.00 H new ATOM 0 HA ASN A 61 -5.635 15.306 -11.239 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -4.279 15.190 -9.362 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -3.739 13.559 -9.710 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -0.635 14.918 -10.663 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -1.544 13.873 -9.566 1.00 0.00 H new ATOM 884 N PHE A 62 -3.823 12.968 -12.732 1.00 0.00 N ATOM 885 CA PHE A 62 -3.204 12.601 -14.001 1.00 0.00 C ATOM 886 C PHE A 62 -4.176 12.808 -15.160 1.00 0.00 C ATOM 887 O PHE A 62 -3.803 13.327 -16.212 1.00 0.00 O ATOM 888 CB PHE A 62 -2.740 11.144 -13.963 1.00 0.00 C ATOM 889 CG PHE A 62 -2.238 10.640 -15.287 1.00 0.00 C ATOM 890 CD1 PHE A 62 -0.902 10.769 -15.630 1.00 0.00 C ATOM 891 CD2 PHE A 62 -3.103 10.039 -16.187 1.00 0.00 C ATOM 892 CE1 PHE A 62 -0.437 10.306 -16.847 1.00 0.00 C ATOM 893 CE2 PHE A 62 -2.643 9.574 -17.405 1.00 0.00 C ATOM 894 CZ PHE A 62 -1.309 9.709 -17.736 1.00 0.00 C ATOM 0 H PHE A 62 -3.722 12.269 -11.996 1.00 0.00 H new ATOM 0 HA PHE A 62 -2.339 13.246 -14.156 1.00 0.00 H new ATOM 0 HB2 PHE A 62 -1.948 11.042 -13.221 1.00 0.00 H new ATOM 0 HB3 PHE A 62 -3.568 10.516 -13.634 1.00 0.00 H new ATOM 0 HD1 PHE A 62 -0.216 11.236 -14.939 1.00 0.00 H new ATOM 0 HD2 PHE A 62 -4.148 9.933 -15.934 1.00 0.00 H new ATOM 0 HE1 PHE A 62 0.607 10.411 -17.102 1.00 0.00 H new ATOM 0 HE2 PHE A 62 -3.327 9.105 -18.097 1.00 0.00 H new ATOM 0 HZ PHE A 62 -0.949 9.348 -18.688 1.00 0.00 H new ATOM 904 N VAL A 63 -5.424 12.397 -14.958 1.00 0.00 N ATOM 905 CA VAL A 63 -6.450 12.536 -15.985 1.00 0.00 C ATOM 906 C VAL A 63 -6.916 13.983 -16.102 1.00 0.00 C ATOM 907 O VAL A 63 -7.234 14.457 -17.192 1.00 0.00 O ATOM 908 CB VAL A 63 -7.665 11.638 -15.689 1.00 0.00 C ATOM 909 CG1 VAL A 63 -7.254 10.174 -15.658 1.00 0.00 C ATOM 910 CG2 VAL A 63 -8.320 12.044 -14.377 1.00 0.00 C ATOM 0 H VAL A 63 -5.749 11.965 -14.093 1.00 0.00 H new ATOM 0 HA VAL A 63 -6.000 12.225 -16.928 1.00 0.00 H new ATOM 0 HB VAL A 63 -8.394 11.768 -16.489 1.00 0.00 H new ATOM 0 HG11 VAL A 63 -8.126 9.556 -15.447 1.00 0.00 H new ATOM 0 HG12 VAL A 63 -6.835 9.893 -16.624 1.00 0.00 H new ATOM 0 HG13 VAL A 63 -6.506 10.023 -14.880 1.00 0.00 H new ATOM 0 HG21 VAL A 63 -9.177 11.399 -14.183 1.00 0.00 H new ATOM 0 HG22 VAL A 63 -7.600 11.944 -13.565 1.00 0.00 H new ATOM 0 HG23 VAL A 63 -8.653 13.080 -14.442 1.00 0.00 H new ATOM 920 N SER A 64 -6.955 14.680 -14.971 1.00 0.00 N ATOM 921 CA SER A 64 -7.386 16.073 -14.946 1.00 0.00 C ATOM 922 C SER A 64 -6.186 17.012 -14.882 1.00 0.00 C ATOM 923 O SER A 64 -5.608 17.228 -13.817 1.00 0.00 O ATOM 924 CB SER A 64 -8.307 16.322 -13.750 1.00 0.00 C ATOM 925 OG SER A 64 -9.383 15.400 -13.734 1.00 0.00 O ATOM 0 H SER A 64 -6.693 14.303 -14.060 1.00 0.00 H new ATOM 0 HA SER A 64 -7.934 16.275 -15.866 1.00 0.00 H new ATOM 0 HB2 SER A 64 -7.737 16.237 -12.825 1.00 0.00 H new ATOM 0 HB3 SER A 64 -8.696 17.339 -13.792 1.00 0.00 H new ATOM 0 HG SER A 64 -9.183 14.674 -13.106 1.00 0.00 H new ATOM 931 N GLY A 65 -5.816 17.568 -16.031 1.00 0.00 N ATOM 932 CA GLY A 65 -4.686 18.478 -16.086 1.00 0.00 C ATOM 933 C GLY A 65 -3.889 18.337 -17.367 1.00 0.00 C ATOM 934 O GLY A 65 -3.847 17.272 -17.983 1.00 0.00 O ATOM 0 H GLY A 65 -6.278 17.405 -16.925 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -5.045 19.503 -15.996 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -4.033 18.293 -15.233 1.00 0.00 H new ATOM 938 N PRO A 66 -3.240 19.432 -17.788 1.00 0.00 N ATOM 939 CA PRO A 66 -2.429 19.451 -19.010 1.00 0.00 C ATOM 940 C PRO A 66 -1.153 18.628 -18.872 1.00 0.00 C ATOM 941 O PRO A 66 -0.329 18.885 -17.995 1.00 0.00 O ATOM 942 CB PRO A 66 -2.092 20.934 -19.188 1.00 0.00 C ATOM 943 CG PRO A 66 -2.169 21.508 -17.816 1.00 0.00 C ATOM 944 CD PRO A 66 -3.246 20.736 -17.104 1.00 0.00 C ATOM 0 HA PRO A 66 -2.958 19.015 -19.857 1.00 0.00 H new ATOM 0 HB2 PRO A 66 -1.099 21.065 -19.617 1.00 0.00 H new ATOM 0 HB3 PRO A 66 -2.797 21.422 -19.861 1.00 0.00 H new ATOM 0 HG2 PRO A 66 -1.214 21.413 -17.299 1.00 0.00 H new ATOM 0 HG3 PRO A 66 -2.408 22.571 -17.850 1.00 0.00 H new ATOM 0 HD2 PRO A 66 -3.030 20.633 -16.041 1.00 0.00 H new ATOM 0 HD3 PRO A 66 -4.215 21.229 -17.186 1.00 0.00 H new ATOM 952 N SER A 67 -0.997 17.637 -19.744 1.00 0.00 N ATOM 953 CA SER A 67 0.178 16.773 -19.717 1.00 0.00 C ATOM 954 C SER A 67 0.233 15.892 -20.961 1.00 0.00 C ATOM 955 O SER A 67 -0.750 15.243 -21.319 1.00 0.00 O ATOM 956 CB SER A 67 0.167 15.901 -18.460 1.00 0.00 C ATOM 957 OG SER A 67 -0.907 14.976 -18.491 1.00 0.00 O ATOM 0 H SER A 67 -1.669 17.412 -20.478 1.00 0.00 H new ATOM 0 HA SER A 67 1.065 17.407 -19.703 1.00 0.00 H new ATOM 0 HB2 SER A 67 1.112 15.364 -18.378 1.00 0.00 H new ATOM 0 HB3 SER A 67 0.082 16.533 -17.576 1.00 0.00 H new ATOM 0 HG SER A 67 -1.214 14.862 -19.415 1.00 0.00 H new ATOM 963 N SER A 68 1.389 15.875 -21.616 1.00 0.00 N ATOM 964 CA SER A 68 1.573 15.078 -22.823 1.00 0.00 C ATOM 965 C SER A 68 1.053 13.658 -22.619 1.00 0.00 C ATOM 966 O SER A 68 0.155 13.206 -23.328 1.00 0.00 O ATOM 967 CB SER A 68 3.052 15.040 -23.215 1.00 0.00 C ATOM 968 OG SER A 68 3.450 16.259 -23.819 1.00 0.00 O ATOM 0 H SER A 68 2.213 16.404 -21.331 1.00 0.00 H new ATOM 0 HA SER A 68 1.004 15.544 -23.627 1.00 0.00 H new ATOM 0 HB2 SER A 68 3.661 14.852 -22.331 1.00 0.00 H new ATOM 0 HB3 SER A 68 3.228 14.214 -23.904 1.00 0.00 H new ATOM 0 HG SER A 68 4.399 16.211 -24.059 1.00 0.00 H new ATOM 974 N GLY A 69 1.626 12.958 -21.644 1.00 0.00 N ATOM 975 CA GLY A 69 1.209 11.597 -21.364 1.00 0.00 C ATOM 976 C GLY A 69 -0.298 11.436 -21.389 1.00 0.00 C ATOM 977 O GLY A 69 -0.791 10.359 -21.056 1.00 0.00 O ATOM 0 H GLY A 69 2.372 13.310 -21.043 1.00 0.00 H new ATOM 0 HA2 GLY A 69 1.655 10.925 -22.097 1.00 0.00 H new ATOM 0 HA3 GLY A 69 1.587 11.298 -20.386 1.00 0.00 H new TER 981 GLY A 69 HETATM 982 ZN ZN A 201 7.365 -5.855 -0.532 1.00 0.00 ZN HETATM 983 ZN ZN A 401 -1.151 7.937 -5.523 1.00 0.00 ZN