USER MOD reduce.3.24.130724 H: found=0, std=0, add=489, rem=0, adj=17 USER MOD reduce.3.24.130724 removed 494 hydrogens (10 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 31 CYS SG : rot 159:sc= -5.74! USER MOD Set 1.2: A 33 ASN : amide:sc= -3.58! C(o=-9.3!,f=-12!) USER MOD Single : A 1 ARG N :NH3+ -176:sc= -1.21 (180deg=-1.26) USER MOD Single : A 2 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 7 ASN : amide:sc= 0 X(o=0,f=-0.13) USER MOD Single : A 10 GLN : amide:sc= -0.294 X(o=-0.29,f=-0.62) USER MOD Single : A 11 ASN : amide:sc= -5.27 K(o=-5.3,f=-3.5!) USER MOD Single : A 13 MET CE :methyl -141:sc= -2.07! (180deg=-4.79!) USER MOD Single : A 17 LYS NZ :NH3+ 164:sc= -0.18 (180deg=-0.409) USER MOD Single : A 20 SER OG : rot 180:sc= 0.312 USER MOD Single : A 22 THR OG1 : rot 180:sc= 0 USER MOD Single : A 26 HIS : no HE2:sc= -2.85! C(o=-2.9!,f=-4.4!) USER MOD Single : A 27 HIS : no HE2:sc= -4.73! C(o=-4.7!,f=-10!) USER MOD Single : A 30 GLN : amide:sc= -3.05! K(o=-3.1!,f=-0.71) USER MOD Single : A 40 SER OG : rot 20:sc= 0.753 USER MOD Single : A 42 LYS NZ :NH3+ -113:sc= 0.00304 (180deg=-0.167) USER MOD Single : A 43 ASN : amide:sc= -3.52! C(o=-3.5!,f=-3!) USER MOD Single : A 46 THR OG1 : rot 180:sc= 0 USER MOD Single : A 48 SER OG : rot 180:sc= 0 USER MOD Single : A 49 SER OG : rot 180:sc= 0 USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 61 ASN : amide:sc= -7.34! C(o=-7.3!,f=-9.9!) USER MOD Single : A 64 GLN : amide:sc= -0.857 K(o=-0.86,f=-3.5!) USER MOD Single : A 68 ITP O2 : rot -34:sc= 0.871 USER MOD Single : A 68 ITP O4 : rot -58:sc= -0.223 USER MOD Single : A 68 ITP O5 : rot 100:sc= 0.444 USER MOD Single : A 68 ITP O6 : rot 157:sc= 0.906 USER MOD ----------------------------------------------------------------- ATOM 1 N ARG A 1 10.609 -4.696 1.363 1.00 0.00 N ATOM 2 CA ARG A 1 11.637 -5.733 1.057 1.00 0.00 C ATOM 3 C ARG A 1 10.979 -6.955 0.412 1.00 0.00 C ATOM 4 O ARG A 1 11.630 -7.766 -0.215 1.00 0.00 O ATOM 5 CB ARG A 1 12.240 -6.105 2.412 1.00 0.00 C ATOM 6 CG ARG A 1 13.720 -6.446 2.238 1.00 0.00 C ATOM 7 CD ARG A 1 13.936 -7.935 2.519 1.00 0.00 C ATOM 8 NE ARG A 1 15.148 -8.303 1.738 1.00 0.00 N ATOM 9 CZ ARG A 1 15.286 -9.515 1.275 1.00 0.00 C ATOM 10 NH1 ARG A 1 15.162 -10.538 2.077 1.00 0.00 N ATOM 11 NH2 ARG A 1 15.548 -9.705 0.011 1.00 0.00 N ATOM 0 H1 ARG A 1 11.075 -3.845 1.738 1.00 0.00 H new ATOM 0 H2 ARG A 1 10.091 -4.453 0.494 1.00 0.00 H new ATOM 0 H3 ARG A 1 9.943 -5.066 2.071 1.00 0.00 H new ATOM 0 HA ARG A 1 12.392 -5.372 0.359 1.00 0.00 H new ATOM 0 HB2 ARG A 1 12.127 -5.277 3.111 1.00 0.00 H new ATOM 0 HB3 ARG A 1 11.708 -6.956 2.837 1.00 0.00 H new ATOM 0 HG2 ARG A 1 14.043 -6.205 1.225 1.00 0.00 H new ATOM 0 HG3 ARG A 1 14.325 -5.845 2.917 1.00 0.00 H new ATOM 0 HD2 ARG A 1 14.082 -8.119 3.583 1.00 0.00 H new ATOM 0 HD3 ARG A 1 13.073 -8.524 2.209 1.00 0.00 H new ATOM 0 HE ARG A 1 15.872 -7.606 1.564 1.00 0.00 H new ATOM 0 HH11 ARG A 1 14.957 -10.389 3.065 1.00 0.00 H new ATOM 0 HH12 ARG A 1 15.270 -11.486 1.715 1.00 0.00 H new ATOM 0 HH21 ARG A 1 15.645 -8.906 -0.615 1.00 0.00 H new ATOM 0 HH22 ARG A 1 15.656 -10.653 -0.351 1.00 0.00 H new ATOM 27 N LYS A 2 9.690 -7.093 0.563 1.00 0.00 N ATOM 28 CA LYS A 2 8.990 -8.263 -0.037 1.00 0.00 C ATOM 29 C LYS A 2 8.957 -8.141 -1.563 1.00 0.00 C ATOM 30 O LYS A 2 9.176 -9.101 -2.276 1.00 0.00 O ATOM 31 CB LYS A 2 7.574 -8.210 0.537 1.00 0.00 C ATOM 32 CG LYS A 2 7.518 -9.017 1.836 1.00 0.00 C ATOM 33 CD LYS A 2 6.777 -8.212 2.906 1.00 0.00 C ATOM 34 CE LYS A 2 7.209 -8.686 4.295 1.00 0.00 C ATOM 35 NZ LYS A 2 7.892 -7.512 4.905 1.00 0.00 N ATOM 0 H LYS A 2 9.092 -6.446 1.076 1.00 0.00 H new ATOM 0 HA LYS A 2 9.490 -9.204 0.191 1.00 0.00 H new ATOM 0 HB2 LYS A 2 7.286 -7.176 0.726 1.00 0.00 H new ATOM 0 HB3 LYS A 2 6.863 -8.612 -0.184 1.00 0.00 H new ATOM 0 HG2 LYS A 2 7.012 -9.967 1.665 1.00 0.00 H new ATOM 0 HG3 LYS A 2 8.527 -9.250 2.175 1.00 0.00 H new ATOM 0 HD2 LYS A 2 6.992 -7.150 2.790 1.00 0.00 H new ATOM 0 HD3 LYS A 2 5.700 -8.334 2.787 1.00 0.00 H new ATOM 0 HE2 LYS A 2 6.351 -8.997 4.891 1.00 0.00 H new ATOM 0 HE3 LYS A 2 7.879 -9.543 4.229 1.00 0.00 H new ATOM 0 HZ1 LYS A 2 8.218 -7.758 5.861 1.00 0.00 H new ATOM 0 HZ2 LYS A 2 8.708 -7.242 4.320 1.00 0.00 H new ATOM 0 HZ3 LYS A 2 7.227 -6.714 4.961 1.00 0.00 H new ATOM 49 N TRP A 3 8.683 -6.969 -2.071 1.00 0.00 N ATOM 50 CA TRP A 3 8.635 -6.795 -3.552 1.00 0.00 C ATOM 51 C TRP A 3 9.467 -5.577 -3.976 1.00 0.00 C ATOM 52 O TRP A 3 10.673 -5.654 -4.101 1.00 0.00 O ATOM 53 CB TRP A 3 7.155 -6.586 -3.878 1.00 0.00 C ATOM 54 CG TRP A 3 6.462 -7.908 -3.925 1.00 0.00 C ATOM 55 CD1 TRP A 3 5.453 -8.286 -3.107 1.00 0.00 C ATOM 56 CD2 TRP A 3 6.706 -9.032 -4.820 1.00 0.00 C ATOM 57 NE1 TRP A 3 5.062 -9.571 -3.443 1.00 0.00 N ATOM 58 CE2 TRP A 3 5.805 -10.073 -4.493 1.00 0.00 C ATOM 59 CE3 TRP A 3 7.613 -9.245 -5.873 1.00 0.00 C ATOM 60 CZ2 TRP A 3 5.805 -11.283 -5.186 1.00 0.00 C ATOM 61 CZ3 TRP A 3 7.615 -10.463 -6.574 1.00 0.00 C ATOM 62 CH2 TRP A 3 6.712 -11.479 -6.231 1.00 0.00 C ATOM 0 H TRP A 3 8.491 -6.128 -1.527 1.00 0.00 H new ATOM 0 HA TRP A 3 9.049 -7.652 -4.082 1.00 0.00 H new ATOM 0 HB2 TRP A 3 6.693 -5.948 -3.125 1.00 0.00 H new ATOM 0 HB3 TRP A 3 7.051 -6.075 -4.835 1.00 0.00 H new ATOM 0 HD1 TRP A 3 5.023 -7.684 -2.320 1.00 0.00 H new ATOM 0 HE1 TRP A 3 4.316 -10.084 -2.973 1.00 0.00 H new ATOM 0 HE3 TRP A 3 8.312 -8.468 -6.145 1.00 0.00 H new ATOM 0 HZ2 TRP A 3 5.109 -12.064 -4.917 1.00 0.00 H new ATOM 0 HZ3 TRP A 3 8.316 -10.617 -7.381 1.00 0.00 H new ATOM 0 HH2 TRP A 3 6.717 -12.413 -6.774 1.00 0.00 H new ATOM 73 N ALA A 4 8.838 -4.452 -4.198 1.00 0.00 N ATOM 74 CA ALA A 4 9.601 -3.240 -4.613 1.00 0.00 C ATOM 75 C ALA A 4 10.457 -2.732 -3.450 1.00 0.00 C ATOM 76 O ALA A 4 11.594 -2.342 -3.627 1.00 0.00 O ATOM 77 CB ALA A 4 8.532 -2.211 -4.983 1.00 0.00 C ATOM 0 H ALA A 4 7.830 -4.321 -4.110 1.00 0.00 H new ATOM 0 HA ALA A 4 10.280 -3.440 -5.442 1.00 0.00 H new ATOM 0 HB1 ALA A 4 9.012 -1.286 -5.301 1.00 0.00 H new ATOM 0 HB2 ALA A 4 7.919 -2.600 -5.796 1.00 0.00 H new ATOM 0 HB3 ALA A 4 7.902 -2.013 -4.116 1.00 0.00 H new ATOM 83 N GLU A 5 9.912 -2.732 -2.265 1.00 0.00 N ATOM 84 CA GLU A 5 10.681 -2.251 -1.079 1.00 0.00 C ATOM 85 C GLU A 5 11.105 -0.795 -1.279 1.00 0.00 C ATOM 86 O GLU A 5 12.008 -0.308 -0.627 1.00 0.00 O ATOM 87 CB GLU A 5 11.909 -3.162 -0.995 1.00 0.00 C ATOM 88 CG GLU A 5 12.766 -2.758 0.207 1.00 0.00 C ATOM 89 CD GLU A 5 14.164 -2.362 -0.270 1.00 0.00 C ATOM 90 OE1 GLU A 5 14.833 -3.206 -0.846 1.00 0.00 O ATOM 91 OE2 GLU A 5 14.543 -1.224 -0.051 1.00 0.00 O ATOM 0 H GLU A 5 8.962 -3.046 -2.065 1.00 0.00 H new ATOM 0 HA GLU A 5 10.088 -2.288 -0.165 1.00 0.00 H new ATOM 0 HB2 GLU A 5 11.597 -4.202 -0.899 1.00 0.00 H new ATOM 0 HB3 GLU A 5 12.493 -3.088 -1.912 1.00 0.00 H new ATOM 0 HG2 GLU A 5 12.301 -1.925 0.734 1.00 0.00 H new ATOM 0 HG3 GLU A 5 12.833 -3.585 0.914 1.00 0.00 H new ATOM 98 N ASP A 6 10.461 -0.100 -2.177 1.00 0.00 N ATOM 99 CA ASP A 6 10.828 1.324 -2.421 1.00 0.00 C ATOM 100 C ASP A 6 12.350 1.474 -2.433 1.00 0.00 C ATOM 101 O ASP A 6 12.884 2.517 -2.112 1.00 0.00 O ATOM 102 CB ASP A 6 10.219 2.098 -1.254 1.00 0.00 C ATOM 103 CG ASP A 6 8.861 2.663 -1.673 1.00 0.00 C ATOM 104 OD1 ASP A 6 8.839 3.501 -2.560 1.00 0.00 O ATOM 105 OD2 ASP A 6 7.866 2.248 -1.101 1.00 0.00 O ATOM 0 H ASP A 6 9.697 -0.456 -2.752 1.00 0.00 H new ATOM 0 HA ASP A 6 10.463 1.689 -3.381 1.00 0.00 H new ATOM 0 HB2 ASP A 6 10.102 1.443 -0.390 1.00 0.00 H new ATOM 0 HB3 ASP A 6 10.885 2.907 -0.953 1.00 0.00 H new ATOM 110 N ASN A 7 13.050 0.436 -2.800 1.00 0.00 N ATOM 111 CA ASN A 7 14.536 0.514 -2.833 1.00 0.00 C ATOM 112 C ASN A 7 14.982 1.526 -3.886 1.00 0.00 C ATOM 113 O ASN A 7 16.021 2.146 -3.768 1.00 0.00 O ATOM 114 CB ASN A 7 15.000 -0.894 -3.210 1.00 0.00 C ATOM 115 CG ASN A 7 16.526 -0.912 -3.338 1.00 0.00 C ATOM 116 OD1 ASN A 7 17.225 -0.436 -2.466 1.00 0.00 O ATOM 117 ND2 ASN A 7 17.074 -1.447 -4.395 1.00 0.00 N ATOM 0 H ASN A 7 12.656 -0.463 -3.078 1.00 0.00 H new ATOM 0 HA ASN A 7 14.956 0.837 -1.881 1.00 0.00 H new ATOM 0 HB2 ASN A 7 14.680 -1.609 -2.452 1.00 0.00 H new ATOM 0 HB3 ASN A 7 14.542 -1.200 -4.151 1.00 0.00 H new ATOM 0 HD21 ASN A 7 18.089 -1.465 -4.489 1.00 0.00 H new ATOM 0 HD22 ASN A 7 16.487 -1.847 -5.127 1.00 0.00 H new ATOM 124 N GLU A 8 14.206 1.700 -4.918 1.00 0.00 N ATOM 125 CA GLU A 8 14.588 2.672 -5.979 1.00 0.00 C ATOM 126 C GLU A 8 13.500 2.739 -7.052 1.00 0.00 C ATOM 127 O GLU A 8 13.778 2.896 -8.224 1.00 0.00 O ATOM 128 CB GLU A 8 15.885 2.118 -6.564 1.00 0.00 C ATOM 129 CG GLU A 8 15.663 0.671 -7.008 1.00 0.00 C ATOM 130 CD GLU A 8 15.360 0.636 -8.506 1.00 0.00 C ATOM 131 OE1 GLU A 8 15.628 1.625 -9.168 1.00 0.00 O ATOM 132 OE2 GLU A 8 14.863 -0.379 -8.966 1.00 0.00 O ATOM 0 H GLU A 8 13.324 1.212 -5.073 1.00 0.00 H new ATOM 0 HA GLU A 8 14.711 3.683 -5.592 1.00 0.00 H new ATOM 0 HB2 GLU A 8 16.204 2.725 -7.411 1.00 0.00 H new ATOM 0 HB3 GLU A 8 16.681 2.164 -5.821 1.00 0.00 H new ATOM 0 HG2 GLU A 8 16.549 0.073 -6.792 1.00 0.00 H new ATOM 0 HG3 GLU A 8 14.837 0.231 -6.449 1.00 0.00 H new ATOM 139 N VAL A 9 12.261 2.624 -6.659 1.00 0.00 N ATOM 140 CA VAL A 9 11.156 2.684 -7.662 1.00 0.00 C ATOM 141 C VAL A 9 10.245 3.885 -7.387 1.00 0.00 C ATOM 142 O VAL A 9 9.063 3.735 -7.147 1.00 0.00 O ATOM 143 CB VAL A 9 10.379 1.376 -7.498 1.00 0.00 C ATOM 144 CG1 VAL A 9 9.787 1.295 -6.089 1.00 0.00 C ATOM 145 CG2 VAL A 9 9.249 1.334 -8.532 1.00 0.00 C ATOM 0 H VAL A 9 11.965 2.492 -5.692 1.00 0.00 H new ATOM 0 HA VAL A 9 11.539 2.802 -8.676 1.00 0.00 H new ATOM 0 HB VAL A 9 11.051 0.531 -7.649 1.00 0.00 H new ATOM 0 HG11 VAL A 9 9.235 0.361 -5.979 1.00 0.00 H new ATOM 0 HG12 VAL A 9 10.591 1.330 -5.354 1.00 0.00 H new ATOM 0 HG13 VAL A 9 9.112 2.136 -5.929 1.00 0.00 H new ATOM 0 HG21 VAL A 9 8.690 0.405 -8.422 1.00 0.00 H new ATOM 0 HG22 VAL A 9 8.581 2.181 -8.375 1.00 0.00 H new ATOM 0 HG23 VAL A 9 9.672 1.387 -9.535 1.00 0.00 H new ATOM 155 N GLN A 10 10.782 5.074 -7.427 1.00 0.00 N ATOM 156 CA GLN A 10 9.941 6.280 -7.174 1.00 0.00 C ATOM 157 C GLN A 10 9.183 6.661 -8.447 1.00 0.00 C ATOM 158 O GLN A 10 9.229 7.790 -8.897 1.00 0.00 O ATOM 159 CB GLN A 10 10.930 7.381 -6.794 1.00 0.00 C ATOM 160 CG GLN A 10 11.615 7.018 -5.477 1.00 0.00 C ATOM 161 CD GLN A 10 10.553 6.749 -4.409 1.00 0.00 C ATOM 162 OE1 GLN A 10 9.602 7.494 -4.280 1.00 0.00 O ATOM 163 NE2 GLN A 10 10.676 5.708 -3.632 1.00 0.00 N ATOM 0 H GLN A 10 11.765 5.263 -7.624 1.00 0.00 H new ATOM 0 HA GLN A 10 9.199 6.113 -6.393 1.00 0.00 H new ATOM 0 HB2 GLN A 10 11.674 7.504 -7.581 1.00 0.00 H new ATOM 0 HB3 GLN A 10 10.410 8.334 -6.695 1.00 0.00 H new ATOM 0 HG2 GLN A 10 12.243 6.137 -5.612 1.00 0.00 H new ATOM 0 HG3 GLN A 10 12.269 7.830 -5.159 1.00 0.00 H new ATOM 0 HE21 GLN A 10 11.474 5.082 -3.740 1.00 0.00 H new ATOM 0 HE22 GLN A 10 9.974 5.520 -2.917 1.00 0.00 H new ATOM 172 N ASN A 11 8.490 5.725 -9.033 1.00 0.00 N ATOM 173 CA ASN A 11 7.734 6.019 -10.281 1.00 0.00 C ATOM 174 C ASN A 11 6.816 4.838 -10.621 1.00 0.00 C ATOM 175 O ASN A 11 7.271 3.727 -10.811 1.00 0.00 O ATOM 176 CB ASN A 11 8.814 6.193 -11.347 1.00 0.00 C ATOM 177 CG ASN A 11 8.299 7.125 -12.437 1.00 0.00 C ATOM 178 OD1 ASN A 11 8.900 8.140 -12.727 1.00 0.00 O ATOM 179 ND2 ASN A 11 7.198 6.818 -13.055 1.00 0.00 N ATOM 0 H ASN A 11 8.415 4.764 -8.699 1.00 0.00 H new ATOM 0 HA ASN A 11 7.098 6.900 -10.197 1.00 0.00 H new ATOM 0 HB2 ASN A 11 9.720 6.603 -10.900 1.00 0.00 H new ATOM 0 HB3 ASN A 11 9.079 5.226 -11.774 1.00 0.00 H new ATOM 0 HD21 ASN A 11 6.836 7.430 -13.786 1.00 0.00 H new ATOM 0 HD22 ASN A 11 6.696 5.965 -12.809 1.00 0.00 H new ATOM 186 N CYS A 12 5.528 5.060 -10.689 1.00 0.00 N ATOM 187 CA CYS A 12 4.602 3.934 -11.004 1.00 0.00 C ATOM 188 C CYS A 12 5.103 3.151 -12.221 1.00 0.00 C ATOM 189 O CYS A 12 5.829 3.661 -13.047 1.00 0.00 O ATOM 190 CB CYS A 12 3.256 4.602 -11.304 1.00 0.00 C ATOM 191 SG CYS A 12 2.187 3.465 -12.229 1.00 0.00 S ATOM 0 H CYS A 12 5.082 5.965 -10.541 1.00 0.00 H new ATOM 0 HA CYS A 12 4.529 3.219 -10.184 1.00 0.00 H new ATOM 0 HB2 CYS A 12 2.770 4.893 -10.373 1.00 0.00 H new ATOM 0 HB3 CYS A 12 3.414 5.514 -11.880 1.00 0.00 H new ATOM 197 N MET A 13 4.702 1.916 -12.338 1.00 0.00 N ATOM 198 CA MET A 13 5.127 1.101 -13.509 1.00 0.00 C ATOM 199 C MET A 13 4.090 1.238 -14.626 1.00 0.00 C ATOM 200 O MET A 13 4.419 1.304 -15.793 1.00 0.00 O ATOM 201 CB MET A 13 5.203 -0.338 -12.997 1.00 0.00 C ATOM 202 CG MET A 13 6.574 -0.923 -13.349 1.00 0.00 C ATOM 203 SD MET A 13 7.721 -0.639 -11.982 1.00 0.00 S ATOM 204 CE MET A 13 7.222 -2.066 -10.993 1.00 0.00 C ATOM 0 H MET A 13 4.097 1.435 -11.672 1.00 0.00 H new ATOM 0 HA MET A 13 6.085 1.420 -13.920 1.00 0.00 H new ATOM 0 HB2 MET A 13 5.050 -0.362 -11.918 1.00 0.00 H new ATOM 0 HB3 MET A 13 4.411 -0.939 -13.445 1.00 0.00 H new ATOM 0 HG2 MET A 13 6.485 -1.991 -13.547 1.00 0.00 H new ATOM 0 HG3 MET A 13 6.955 -0.461 -14.259 1.00 0.00 H new ATOM 0 HE1 MET A 13 7.212 -1.792 -9.938 1.00 0.00 H new ATOM 0 HE2 MET A 13 6.225 -2.386 -11.294 1.00 0.00 H new ATOM 0 HE3 MET A 13 7.928 -2.882 -11.149 1.00 0.00 H new ATOM 214 N ALA A 14 2.836 1.286 -14.271 1.00 0.00 N ATOM 215 CA ALA A 14 1.766 1.427 -15.301 1.00 0.00 C ATOM 216 C ALA A 14 1.805 2.833 -15.918 1.00 0.00 C ATOM 217 O ALA A 14 2.569 3.095 -16.827 1.00 0.00 O ATOM 218 CB ALA A 14 0.461 1.206 -14.542 1.00 0.00 C ATOM 0 H ALA A 14 2.504 1.233 -13.308 1.00 0.00 H new ATOM 0 HA ALA A 14 1.884 0.720 -16.123 1.00 0.00 H new ATOM 0 HB1 ALA A 14 -0.380 1.293 -15.230 1.00 0.00 H new ATOM 0 HB2 ALA A 14 0.463 0.211 -14.096 1.00 0.00 H new ATOM 0 HB3 ALA A 14 0.366 1.955 -13.756 1.00 0.00 H new ATOM 224 N CYS A 15 0.996 3.743 -15.435 1.00 0.00 N ATOM 225 CA CYS A 15 1.014 5.119 -16.008 1.00 0.00 C ATOM 226 C CYS A 15 2.463 5.596 -16.110 1.00 0.00 C ATOM 227 O CYS A 15 2.799 6.431 -16.924 1.00 0.00 O ATOM 228 CB CYS A 15 0.220 5.992 -15.028 1.00 0.00 C ATOM 229 SG CYS A 15 1.120 6.129 -13.469 1.00 0.00 S ATOM 0 H CYS A 15 0.331 3.593 -14.676 1.00 0.00 H new ATOM 0 HA CYS A 15 0.578 5.163 -17.006 1.00 0.00 H new ATOM 0 HB2 CYS A 15 0.060 6.982 -15.455 1.00 0.00 H new ATOM 0 HB3 CYS A 15 -0.764 5.557 -14.854 1.00 0.00 H new ATOM 235 N GLY A 16 3.323 5.055 -15.290 1.00 0.00 N ATOM 236 CA GLY A 16 4.760 5.457 -15.339 1.00 0.00 C ATOM 237 C GLY A 16 4.912 6.917 -14.916 1.00 0.00 C ATOM 238 O GLY A 16 5.717 7.646 -15.459 1.00 0.00 O ATOM 0 H GLY A 16 3.093 4.352 -14.588 1.00 0.00 H new ATOM 0 HA2 GLY A 16 5.347 4.817 -14.681 1.00 0.00 H new ATOM 0 HA3 GLY A 16 5.150 5.320 -16.348 1.00 0.00 H new ATOM 242 N LYS A 17 4.151 7.358 -13.956 1.00 0.00 N ATOM 243 CA LYS A 17 4.267 8.776 -13.513 1.00 0.00 C ATOM 244 C LYS A 17 5.260 8.917 -12.357 1.00 0.00 C ATOM 245 O LYS A 17 5.208 8.187 -11.387 1.00 0.00 O ATOM 246 CB LYS A 17 2.863 9.179 -13.067 1.00 0.00 C ATOM 247 CG LYS A 17 2.523 8.479 -11.749 1.00 0.00 C ATOM 248 CD LYS A 17 2.785 9.429 -10.576 1.00 0.00 C ATOM 249 CE LYS A 17 2.075 10.763 -10.824 1.00 0.00 C ATOM 250 NZ LYS A 17 3.174 11.757 -10.976 1.00 0.00 N ATOM 0 H LYS A 17 3.455 6.801 -13.459 1.00 0.00 H new ATOM 0 HA LYS A 17 4.640 9.413 -14.315 1.00 0.00 H new ATOM 0 HB2 LYS A 17 2.807 10.260 -12.941 1.00 0.00 H new ATOM 0 HB3 LYS A 17 2.136 8.909 -13.832 1.00 0.00 H new ATOM 0 HG2 LYS A 17 1.478 8.168 -11.751 1.00 0.00 H new ATOM 0 HG3 LYS A 17 3.125 7.577 -11.640 1.00 0.00 H new ATOM 0 HD2 LYS A 17 2.428 8.983 -9.648 1.00 0.00 H new ATOM 0 HD3 LYS A 17 3.856 9.592 -10.460 1.00 0.00 H new ATOM 0 HE2 LYS A 17 1.454 10.720 -11.719 1.00 0.00 H new ATOM 0 HE3 LYS A 17 1.419 11.022 -9.993 1.00 0.00 H new ATOM 0 HZ1 LYS A 17 2.800 12.625 -11.410 1.00 0.00 H new ATOM 0 HZ2 LYS A 17 3.571 11.981 -10.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 17 3.919 11.360 -11.583 1.00 0.00 H new ATOM 264 N GLY A 18 6.154 9.865 -12.445 1.00 0.00 N ATOM 265 CA GLY A 18 7.138 10.067 -11.344 1.00 0.00 C ATOM 266 C GLY A 18 6.391 10.507 -10.084 1.00 0.00 C ATOM 267 O GLY A 18 6.022 11.658 -9.945 1.00 0.00 O ATOM 0 H GLY A 18 6.245 10.508 -13.232 1.00 0.00 H new ATOM 0 HA2 GLY A 18 7.686 9.144 -11.154 1.00 0.00 H new ATOM 0 HA3 GLY A 18 7.872 10.820 -11.629 1.00 0.00 H new ATOM 271 N PHE A 19 6.159 9.598 -9.173 1.00 0.00 N ATOM 272 CA PHE A 19 5.429 9.948 -7.915 1.00 0.00 C ATOM 273 C PHE A 19 5.804 11.358 -7.447 1.00 0.00 C ATOM 274 O PHE A 19 6.958 11.661 -7.220 1.00 0.00 O ATOM 275 CB PHE A 19 5.878 8.903 -6.890 1.00 0.00 C ATOM 276 CG PHE A 19 5.293 7.555 -7.245 1.00 0.00 C ATOM 277 CD1 PHE A 19 3.972 7.461 -7.698 1.00 0.00 C ATOM 278 CD2 PHE A 19 6.073 6.397 -7.120 1.00 0.00 C ATOM 279 CE1 PHE A 19 3.432 6.214 -8.026 1.00 0.00 C ATOM 280 CE2 PHE A 19 5.530 5.149 -7.447 1.00 0.00 C ATOM 281 CZ PHE A 19 4.210 5.058 -7.901 1.00 0.00 C ATOM 0 H PHE A 19 6.445 8.622 -9.246 1.00 0.00 H new ATOM 0 HA PHE A 19 4.348 9.944 -8.056 1.00 0.00 H new ATOM 0 HB2 PHE A 19 6.966 8.844 -6.870 1.00 0.00 H new ATOM 0 HB3 PHE A 19 5.556 9.198 -5.891 1.00 0.00 H new ATOM 0 HD1 PHE A 19 3.370 8.352 -7.794 1.00 0.00 H new ATOM 0 HD2 PHE A 19 7.093 6.468 -6.771 1.00 0.00 H new ATOM 0 HE1 PHE A 19 2.413 6.143 -8.376 1.00 0.00 H new ATOM 0 HE2 PHE A 19 6.130 4.256 -7.349 1.00 0.00 H new ATOM 0 HZ PHE A 19 3.791 4.095 -8.155 1.00 0.00 H new ATOM 291 N SER A 20 4.834 12.224 -7.315 1.00 0.00 N ATOM 292 CA SER A 20 5.131 13.619 -6.875 1.00 0.00 C ATOM 293 C SER A 20 4.384 13.947 -5.577 1.00 0.00 C ATOM 294 O SER A 20 4.221 13.108 -4.713 1.00 0.00 O ATOM 295 CB SER A 20 4.632 14.502 -8.016 1.00 0.00 C ATOM 296 OG SER A 20 5.109 15.828 -7.829 1.00 0.00 O ATOM 0 H SER A 20 3.849 12.026 -7.493 1.00 0.00 H new ATOM 0 HA SER A 20 6.191 13.768 -6.670 1.00 0.00 H new ATOM 0 HB2 SER A 20 4.979 14.110 -8.972 1.00 0.00 H new ATOM 0 HB3 SER A 20 3.542 14.496 -8.045 1.00 0.00 H new ATOM 0 HG SER A 20 4.791 16.396 -8.561 1.00 0.00 H new ATOM 302 N VAL A 21 3.935 15.165 -5.437 1.00 0.00 N ATOM 303 CA VAL A 21 3.203 15.560 -4.197 1.00 0.00 C ATOM 304 C VAL A 21 1.711 15.244 -4.332 1.00 0.00 C ATOM 305 O VAL A 21 1.042 14.930 -3.367 1.00 0.00 O ATOM 306 CB VAL A 21 3.415 17.072 -4.080 1.00 0.00 C ATOM 307 CG1 VAL A 21 2.408 17.660 -3.088 1.00 0.00 C ATOM 308 CG2 VAL A 21 4.836 17.354 -3.589 1.00 0.00 C ATOM 0 H VAL A 21 4.043 15.906 -6.129 1.00 0.00 H new ATOM 0 HA VAL A 21 3.563 15.022 -3.320 1.00 0.00 H new ATOM 0 HB VAL A 21 3.270 17.531 -5.058 1.00 0.00 H new ATOM 0 HG11 VAL A 21 2.562 18.736 -3.008 1.00 0.00 H new ATOM 0 HG12 VAL A 21 1.395 17.464 -3.439 1.00 0.00 H new ATOM 0 HG13 VAL A 21 2.549 17.199 -2.110 1.00 0.00 H new ATOM 0 HG21 VAL A 21 4.985 18.431 -3.506 1.00 0.00 H new ATOM 0 HG22 VAL A 21 4.982 16.891 -2.613 1.00 0.00 H new ATOM 0 HG23 VAL A 21 5.554 16.941 -4.297 1.00 0.00 H new ATOM 318 N THR A 22 1.185 15.338 -5.519 1.00 0.00 N ATOM 319 CA THR A 22 -0.265 15.059 -5.721 1.00 0.00 C ATOM 320 C THR A 22 -0.515 13.553 -5.843 1.00 0.00 C ATOM 321 O THR A 22 -1.599 13.072 -5.576 1.00 0.00 O ATOM 322 CB THR A 22 -0.621 15.774 -7.026 1.00 0.00 C ATOM 323 OG1 THR A 22 -2.033 15.845 -7.158 1.00 0.00 O ATOM 324 CG2 THR A 22 -0.030 15.004 -8.207 1.00 0.00 C ATOM 0 H THR A 22 1.697 15.597 -6.362 1.00 0.00 H new ATOM 0 HA THR A 22 -0.871 15.404 -4.884 1.00 0.00 H new ATOM 0 HB THR A 22 -0.210 16.783 -7.012 1.00 0.00 H new ATOM 0 HG1 THR A 22 -2.261 16.304 -7.993 1.00 0.00 H new ATOM 0 HG21 THR A 22 -0.284 15.513 -9.137 1.00 0.00 H new ATOM 0 HG22 THR A 22 1.054 14.955 -8.104 1.00 0.00 H new ATOM 0 HG23 THR A 22 -0.439 13.994 -8.224 1.00 0.00 H new ATOM 332 N VAL A 23 0.473 12.805 -6.245 1.00 0.00 N ATOM 333 CA VAL A 23 0.282 11.332 -6.383 1.00 0.00 C ATOM 334 C VAL A 23 1.256 10.580 -5.473 1.00 0.00 C ATOM 335 O VAL A 23 2.448 10.817 -5.492 1.00 0.00 O ATOM 336 CB VAL A 23 0.584 11.030 -7.849 1.00 0.00 C ATOM 337 CG1 VAL A 23 0.635 9.515 -8.062 1.00 0.00 C ATOM 338 CG2 VAL A 23 -0.513 11.627 -8.733 1.00 0.00 C ATOM 0 H VAL A 23 1.404 13.147 -6.484 1.00 0.00 H new ATOM 0 HA VAL A 23 -0.723 11.020 -6.098 1.00 0.00 H new ATOM 0 HB VAL A 23 1.546 11.468 -8.114 1.00 0.00 H new ATOM 0 HG11 VAL A 23 0.851 9.302 -9.109 1.00 0.00 H new ATOM 0 HG12 VAL A 23 1.417 9.086 -7.436 1.00 0.00 H new ATOM 0 HG13 VAL A 23 -0.326 9.077 -7.793 1.00 0.00 H new ATOM 0 HG21 VAL A 23 -0.296 11.410 -9.779 1.00 0.00 H new ATOM 0 HG22 VAL A 23 -1.475 11.190 -8.464 1.00 0.00 H new ATOM 0 HG23 VAL A 23 -0.551 12.706 -8.586 1.00 0.00 H new ATOM 348 N ARG A 24 0.759 9.670 -4.681 1.00 0.00 N ATOM 349 CA ARG A 24 1.657 8.900 -3.777 1.00 0.00 C ATOM 350 C ARG A 24 2.186 7.655 -4.498 1.00 0.00 C ATOM 351 O ARG A 24 1.889 7.422 -5.652 1.00 0.00 O ATOM 352 CB ARG A 24 0.781 8.505 -2.587 1.00 0.00 C ATOM 353 CG ARG A 24 0.008 9.731 -2.092 1.00 0.00 C ATOM 354 CD ARG A 24 -0.680 9.399 -0.766 1.00 0.00 C ATOM 355 NE ARG A 24 0.432 9.062 0.166 1.00 0.00 N ATOM 356 CZ ARG A 24 0.723 9.866 1.152 1.00 0.00 C ATOM 357 NH1 ARG A 24 1.316 11.003 0.913 1.00 0.00 N ATOM 358 NH2 ARG A 24 0.422 9.531 2.377 1.00 0.00 N ATOM 0 H ARG A 24 -0.230 9.427 -4.621 1.00 0.00 H new ATOM 0 HA ARG A 24 2.526 9.479 -3.464 1.00 0.00 H new ATOM 0 HB2 ARG A 24 0.086 7.717 -2.879 1.00 0.00 H new ATOM 0 HB3 ARG A 24 1.399 8.103 -1.784 1.00 0.00 H new ATOM 0 HG2 ARG A 24 0.687 10.574 -1.961 1.00 0.00 H new ATOM 0 HG3 ARG A 24 -0.733 10.031 -2.833 1.00 0.00 H new ATOM 0 HD2 ARG A 24 -1.261 10.245 -0.399 1.00 0.00 H new ATOM 0 HD3 ARG A 24 -1.370 8.563 -0.877 1.00 0.00 H new ATOM 0 HE ARG A 24 0.966 8.203 0.034 1.00 0.00 H new ATOM 0 HH11 ARG A 24 1.552 11.264 -0.044 1.00 0.00 H new ATOM 0 HH12 ARG A 24 1.543 11.631 1.684 1.00 0.00 H new ATOM 0 HH21 ARG A 24 -0.040 8.641 2.563 1.00 0.00 H new ATOM 0 HH22 ARG A 24 0.649 10.159 3.148 1.00 0.00 H new ATOM 372 N ARG A 25 2.973 6.861 -3.826 1.00 0.00 N ATOM 373 CA ARG A 25 3.532 5.637 -4.465 1.00 0.00 C ATOM 374 C ARG A 25 2.811 4.386 -3.939 1.00 0.00 C ATOM 375 O ARG A 25 2.765 4.139 -2.753 1.00 0.00 O ATOM 376 CB ARG A 25 5.012 5.642 -4.060 1.00 0.00 C ATOM 377 CG ARG A 25 5.577 4.219 -4.079 1.00 0.00 C ATOM 378 CD ARG A 25 5.701 3.700 -2.643 1.00 0.00 C ATOM 379 NE ARG A 25 6.601 4.668 -1.958 1.00 0.00 N ATOM 380 CZ ARG A 25 6.283 5.135 -0.780 1.00 0.00 C ATOM 381 NH1 ARG A 25 5.899 4.320 0.164 1.00 0.00 N ATOM 382 NH2 ARG A 25 6.352 6.417 -0.544 1.00 0.00 N ATOM 0 H ARG A 25 3.254 7.008 -2.857 1.00 0.00 H new ATOM 0 HA ARG A 25 3.406 5.626 -5.548 1.00 0.00 H new ATOM 0 HB2 ARG A 25 5.580 6.274 -4.742 1.00 0.00 H new ATOM 0 HB3 ARG A 25 5.121 6.070 -3.063 1.00 0.00 H new ATOM 0 HG2 ARG A 25 4.925 3.565 -4.658 1.00 0.00 H new ATOM 0 HG3 ARG A 25 6.552 4.210 -4.566 1.00 0.00 H new ATOM 0 HD2 ARG A 25 4.727 3.653 -2.155 1.00 0.00 H new ATOM 0 HD3 ARG A 25 6.116 2.693 -2.622 1.00 0.00 H new ATOM 0 HE ARG A 25 7.466 4.967 -2.408 1.00 0.00 H new ATOM 0 HH11 ARG A 25 5.847 3.318 -0.018 1.00 0.00 H new ATOM 0 HH12 ARG A 25 5.651 4.685 1.083 1.00 0.00 H new ATOM 0 HH21 ARG A 25 6.654 7.055 -1.280 1.00 0.00 H new ATOM 0 HH22 ARG A 25 6.103 6.780 0.376 1.00 0.00 H new ATOM 396 N HIS A 26 2.257 3.594 -4.820 1.00 0.00 N ATOM 397 CA HIS A 26 1.549 2.353 -4.385 1.00 0.00 C ATOM 398 C HIS A 26 2.003 1.175 -5.256 1.00 0.00 C ATOM 399 O HIS A 26 2.570 1.366 -6.314 1.00 0.00 O ATOM 400 CB HIS A 26 0.060 2.640 -4.602 1.00 0.00 C ATOM 401 CG HIS A 26 -0.388 3.743 -3.682 1.00 0.00 C ATOM 402 ND1 HIS A 26 -1.093 3.491 -2.515 1.00 0.00 N ATOM 403 CD2 HIS A 26 -0.251 5.107 -3.749 1.00 0.00 C ATOM 404 CE1 HIS A 26 -1.352 4.677 -1.934 1.00 0.00 C ATOM 405 NE2 HIS A 26 -0.860 5.695 -2.645 1.00 0.00 N ATOM 0 H HIS A 26 2.265 3.754 -5.827 1.00 0.00 H new ATOM 0 HA HIS A 26 1.758 2.094 -3.347 1.00 0.00 H new ATOM 0 HB2 HIS A 26 -0.117 2.925 -5.639 1.00 0.00 H new ATOM 0 HB3 HIS A 26 -0.524 1.739 -4.415 1.00 0.00 H new ATOM 0 HD1 HIS A 26 -1.366 2.574 -2.161 1.00 0.00 H new ATOM 0 HD2 HIS A 26 0.253 5.643 -4.539 1.00 0.00 H new ATOM 0 HE1 HIS A 26 -1.892 4.792 -1.006 1.00 0.00 H new ATOM 413 N HIS A 27 1.773 -0.039 -4.828 1.00 0.00 N ATOM 414 CA HIS A 27 2.216 -1.204 -5.654 1.00 0.00 C ATOM 415 C HIS A 27 1.294 -2.413 -5.462 1.00 0.00 C ATOM 416 O HIS A 27 0.579 -2.517 -4.486 1.00 0.00 O ATOM 417 CB HIS A 27 3.633 -1.523 -5.168 1.00 0.00 C ATOM 418 CG HIS A 27 3.640 -1.804 -3.687 1.00 0.00 C ATOM 419 ND1 HIS A 27 2.479 -1.945 -2.937 1.00 0.00 N ATOM 420 CD2 HIS A 27 4.676 -1.987 -2.805 1.00 0.00 C ATOM 421 CE1 HIS A 27 2.846 -2.202 -1.668 1.00 0.00 C ATOM 422 NE2 HIS A 27 4.173 -2.239 -1.533 1.00 0.00 N ATOM 0 H HIS A 27 1.304 -0.274 -3.953 1.00 0.00 H new ATOM 0 HA HIS A 27 2.187 -0.971 -6.718 1.00 0.00 H new ATOM 0 HB2 HIS A 27 4.022 -2.386 -5.708 1.00 0.00 H new ATOM 0 HB3 HIS A 27 4.295 -0.685 -5.387 1.00 0.00 H new ATOM 0 HD1 HIS A 27 1.523 -1.868 -3.285 1.00 0.00 H new ATOM 0 HD2 HIS A 27 5.724 -1.942 -3.061 1.00 0.00 H new ATOM 0 HE1 HIS A 27 2.151 -2.359 -0.857 1.00 0.00 H new ATOM 430 N CYS A 28 1.320 -3.329 -6.391 1.00 0.00 N ATOM 431 CA CYS A 28 0.459 -4.542 -6.277 1.00 0.00 C ATOM 432 C CYS A 28 1.151 -5.593 -5.403 1.00 0.00 C ATOM 433 O CYS A 28 2.206 -6.094 -5.739 1.00 0.00 O ATOM 434 CB CYS A 28 0.308 -5.050 -7.710 1.00 0.00 C ATOM 435 SG CYS A 28 -0.423 -6.705 -7.690 1.00 0.00 S ATOM 0 H CYS A 28 1.902 -3.290 -7.227 1.00 0.00 H new ATOM 0 HA CYS A 28 -0.506 -4.329 -5.817 1.00 0.00 H new ATOM 0 HB2 CYS A 28 -0.321 -4.370 -8.284 1.00 0.00 H new ATOM 0 HB3 CYS A 28 1.280 -5.076 -8.202 1.00 0.00 H new ATOM 441 N ARG A 29 0.569 -5.926 -4.283 1.00 0.00 N ATOM 442 CA ARG A 29 1.198 -6.940 -3.384 1.00 0.00 C ATOM 443 C ARG A 29 1.152 -8.331 -4.019 1.00 0.00 C ATOM 444 O ARG A 29 1.783 -9.258 -3.550 1.00 0.00 O ATOM 445 CB ARG A 29 0.357 -6.910 -2.108 1.00 0.00 C ATOM 446 CG ARG A 29 0.659 -5.631 -1.326 1.00 0.00 C ATOM 447 CD ARG A 29 0.210 -5.800 0.127 1.00 0.00 C ATOM 448 NE ARG A 29 -0.992 -4.931 0.258 1.00 0.00 N ATOM 449 CZ ARG A 29 -1.779 -5.060 1.290 1.00 0.00 C ATOM 450 NH1 ARG A 29 -2.219 -6.239 1.631 1.00 0.00 N ATOM 451 NH2 ARG A 29 -2.126 -4.009 1.980 1.00 0.00 N ATOM 0 H ARG A 29 -0.315 -5.541 -3.950 1.00 0.00 H new ATOM 0 HA ARG A 29 2.248 -6.719 -3.193 1.00 0.00 H new ATOM 0 HB2 ARG A 29 -0.703 -6.954 -2.358 1.00 0.00 H new ATOM 0 HB3 ARG A 29 0.577 -7.784 -1.495 1.00 0.00 H new ATOM 0 HG2 ARG A 29 1.726 -5.413 -1.364 1.00 0.00 H new ATOM 0 HG3 ARG A 29 0.144 -4.785 -1.780 1.00 0.00 H new ATOM 0 HD2 ARG A 29 -0.028 -6.840 0.349 1.00 0.00 H new ATOM 0 HD3 ARG A 29 0.994 -5.497 0.821 1.00 0.00 H new ATOM 0 HE ARG A 29 -1.200 -4.236 -0.459 1.00 0.00 H new ATOM 0 HH11 ARG A 29 -1.948 -7.060 1.091 1.00 0.00 H new ATOM 0 HH12 ARG A 29 -2.834 -6.340 2.438 1.00 0.00 H new ATOM 0 HH21 ARG A 29 -1.782 -3.087 1.712 1.00 0.00 H new ATOM 0 HH22 ARG A 29 -2.741 -4.109 2.787 1.00 0.00 H new ATOM 465 N GLN A 30 0.405 -8.490 -5.074 1.00 0.00 N ATOM 466 CA GLN A 30 0.320 -9.828 -5.723 1.00 0.00 C ATOM 467 C GLN A 30 1.484 -10.026 -6.701 1.00 0.00 C ATOM 468 O GLN A 30 2.499 -10.603 -6.366 1.00 0.00 O ATOM 469 CB GLN A 30 -1.016 -9.821 -6.467 1.00 0.00 C ATOM 470 CG GLN A 30 -2.007 -10.728 -5.736 1.00 0.00 C ATOM 471 CD GLN A 30 -2.673 -11.670 -6.741 1.00 0.00 C ATOM 472 OE1 GLN A 30 -2.122 -12.694 -7.091 1.00 0.00 O ATOM 473 NE2 GLN A 30 -3.847 -11.363 -7.224 1.00 0.00 N ATOM 0 H GLN A 30 -0.149 -7.755 -5.514 1.00 0.00 H new ATOM 0 HA GLN A 30 0.380 -10.641 -4.999 1.00 0.00 H new ATOM 0 HB2 GLN A 30 -1.408 -8.806 -6.524 1.00 0.00 H new ATOM 0 HB3 GLN A 30 -0.877 -10.166 -7.491 1.00 0.00 H new ATOM 0 HG2 GLN A 30 -1.491 -11.304 -4.968 1.00 0.00 H new ATOM 0 HG3 GLN A 30 -2.762 -10.126 -5.230 1.00 0.00 H new ATOM 0 HE21 GLN A 30 -4.310 -10.503 -6.930 1.00 0.00 H new ATOM 0 HE22 GLN A 30 -4.301 -11.983 -7.895 1.00 0.00 H new ATOM 482 N CYS A 31 1.341 -9.553 -7.909 1.00 0.00 N ATOM 483 CA CYS A 31 2.435 -9.715 -8.911 1.00 0.00 C ATOM 484 C CYS A 31 3.705 -9.008 -8.427 1.00 0.00 C ATOM 485 O CYS A 31 4.808 -9.464 -8.660 1.00 0.00 O ATOM 486 CB CYS A 31 1.904 -9.059 -10.187 1.00 0.00 C ATOM 487 SG CYS A 31 1.722 -7.278 -9.918 1.00 0.00 S ATOM 0 H CYS A 31 0.514 -9.061 -8.246 1.00 0.00 H new ATOM 0 HA CYS A 31 2.698 -10.761 -9.071 1.00 0.00 H new ATOM 0 HB2 CYS A 31 2.587 -9.245 -11.016 1.00 0.00 H new ATOM 0 HB3 CYS A 31 0.944 -9.496 -10.461 1.00 0.00 H new ATOM 0 HG CYS A 31 1.706 -6.665 -11.064 1.00 0.00 H new ATOM 493 N GLY A 32 3.558 -7.902 -7.750 1.00 0.00 N ATOM 494 CA GLY A 32 4.755 -7.169 -7.247 1.00 0.00 C ATOM 495 C GLY A 32 5.080 -6.005 -8.185 1.00 0.00 C ATOM 496 O GLY A 32 6.210 -5.820 -8.590 1.00 0.00 O ATOM 0 H GLY A 32 2.660 -7.474 -7.523 1.00 0.00 H new ATOM 0 HA2 GLY A 32 4.568 -6.796 -6.240 1.00 0.00 H new ATOM 0 HA3 GLY A 32 5.607 -7.846 -7.183 1.00 0.00 H new ATOM 500 N ASN A 33 4.099 -5.217 -8.530 1.00 0.00 N ATOM 501 CA ASN A 33 4.353 -4.062 -9.441 1.00 0.00 C ATOM 502 C ASN A 33 4.122 -2.745 -8.698 1.00 0.00 C ATOM 503 O ASN A 33 3.487 -2.708 -7.666 1.00 0.00 O ATOM 504 CB ASN A 33 3.340 -4.220 -10.574 1.00 0.00 C ATOM 505 CG ASN A 33 3.633 -5.498 -11.367 1.00 0.00 C ATOM 506 OD1 ASN A 33 2.784 -5.982 -12.088 1.00 0.00 O ATOM 507 ND2 ASN A 33 4.802 -6.072 -11.268 1.00 0.00 N ATOM 0 H ASN A 33 3.132 -5.322 -8.221 1.00 0.00 H new ATOM 0 HA ASN A 33 5.378 -4.045 -9.810 1.00 0.00 H new ATOM 0 HB2 ASN A 33 2.330 -4.259 -10.166 1.00 0.00 H new ATOM 0 HB3 ASN A 33 3.384 -3.354 -11.235 1.00 0.00 H new ATOM 0 HD21 ASN A 33 4.999 -6.923 -11.795 1.00 0.00 H new ATOM 0 HD22 ASN A 33 5.518 -5.669 -10.664 1.00 0.00 H new ATOM 514 N ILE A 34 4.631 -1.662 -9.221 1.00 0.00 N ATOM 515 CA ILE A 34 4.445 -0.345 -8.550 1.00 0.00 C ATOM 516 C ILE A 34 3.422 0.486 -9.325 1.00 0.00 C ATOM 517 O ILE A 34 3.609 0.796 -10.485 1.00 0.00 O ATOM 518 CB ILE A 34 5.825 0.308 -8.588 1.00 0.00 C ATOM 519 CG1 ILE A 34 6.777 -0.483 -7.674 1.00 0.00 C ATOM 520 CG2 ILE A 34 5.721 1.767 -8.124 1.00 0.00 C ATOM 521 CD1 ILE A 34 6.725 0.058 -6.241 1.00 0.00 C ATOM 0 H ILE A 34 5.169 -1.634 -10.087 1.00 0.00 H new ATOM 0 HA ILE A 34 4.072 -0.435 -7.530 1.00 0.00 H new ATOM 0 HB ILE A 34 6.215 0.298 -9.606 1.00 0.00 H new ATOM 0 HG12 ILE A 34 6.502 -1.538 -7.680 1.00 0.00 H new ATOM 0 HG13 ILE A 34 7.796 -0.417 -8.057 1.00 0.00 H new ATOM 0 HG21 ILE A 34 6.708 2.229 -8.153 1.00 0.00 H new ATOM 0 HG22 ILE A 34 5.046 2.312 -8.784 1.00 0.00 H new ATOM 0 HG23 ILE A 34 5.335 1.798 -7.105 1.00 0.00 H new ATOM 0 HD11 ILE A 34 7.405 -0.515 -5.611 1.00 0.00 H new ATOM 0 HD12 ILE A 34 7.023 1.107 -6.237 1.00 0.00 H new ATOM 0 HD13 ILE A 34 5.710 -0.032 -5.855 1.00 0.00 H new ATOM 533 N PHE A 35 2.337 0.835 -8.698 1.00 0.00 N ATOM 534 CA PHE A 35 1.295 1.629 -9.402 1.00 0.00 C ATOM 535 C PHE A 35 0.950 2.884 -8.604 1.00 0.00 C ATOM 536 O PHE A 35 0.995 2.887 -7.391 1.00 0.00 O ATOM 537 CB PHE A 35 0.090 0.698 -9.468 1.00 0.00 C ATOM 538 CG PHE A 35 0.442 -0.515 -10.288 1.00 0.00 C ATOM 539 CD1 PHE A 35 1.082 -0.363 -11.524 1.00 0.00 C ATOM 540 CD2 PHE A 35 0.127 -1.792 -9.816 1.00 0.00 C ATOM 541 CE1 PHE A 35 1.406 -1.490 -12.286 1.00 0.00 C ATOM 542 CE2 PHE A 35 0.447 -2.920 -10.577 1.00 0.00 C ATOM 543 CZ PHE A 35 1.087 -2.770 -11.813 1.00 0.00 C ATOM 0 H PHE A 35 2.126 0.605 -7.727 1.00 0.00 H new ATOM 0 HA PHE A 35 1.622 1.963 -10.387 1.00 0.00 H new ATOM 0 HB2 PHE A 35 -0.208 0.398 -8.463 1.00 0.00 H new ATOM 0 HB3 PHE A 35 -0.760 1.216 -9.911 1.00 0.00 H new ATOM 0 HD1 PHE A 35 1.325 0.624 -11.889 1.00 0.00 H new ATOM 0 HD2 PHE A 35 -0.365 -1.908 -8.861 1.00 0.00 H new ATOM 0 HE1 PHE A 35 1.902 -1.374 -13.238 1.00 0.00 H new ATOM 0 HE2 PHE A 35 0.201 -3.906 -10.212 1.00 0.00 H new ATOM 0 HZ PHE A 35 1.335 -3.641 -12.402 1.00 0.00 H new ATOM 553 N CYS A 36 0.596 3.949 -9.267 1.00 0.00 N ATOM 554 CA CYS A 36 0.240 5.187 -8.521 1.00 0.00 C ATOM 555 C CYS A 36 -1.192 5.070 -7.991 1.00 0.00 C ATOM 556 O CYS A 36 -1.986 4.298 -8.490 1.00 0.00 O ATOM 557 CB CYS A 36 0.363 6.331 -9.531 1.00 0.00 C ATOM 558 SG CYS A 36 -1.004 6.262 -10.715 1.00 0.00 S ATOM 0 H CYS A 36 0.538 4.016 -10.283 1.00 0.00 H new ATOM 0 HA CYS A 36 0.889 5.357 -7.662 1.00 0.00 H new ATOM 0 HB2 CYS A 36 0.356 7.289 -9.011 1.00 0.00 H new ATOM 0 HB3 CYS A 36 1.315 6.261 -10.058 1.00 0.00 H new ATOM 564 N ALA A 37 -1.523 5.822 -6.978 1.00 0.00 N ATOM 565 CA ALA A 37 -2.901 5.745 -6.408 1.00 0.00 C ATOM 566 C ALA A 37 -3.941 5.645 -7.529 1.00 0.00 C ATOM 567 O ALA A 37 -5.014 5.107 -7.343 1.00 0.00 O ATOM 568 CB ALA A 37 -3.071 7.045 -5.621 1.00 0.00 C ATOM 0 H ALA A 37 -0.900 6.487 -6.519 1.00 0.00 H new ATOM 0 HA ALA A 37 -3.041 4.866 -5.779 1.00 0.00 H new ATOM 0 HB1 ALA A 37 -4.062 7.069 -5.168 1.00 0.00 H new ATOM 0 HB2 ALA A 37 -2.313 7.099 -4.840 1.00 0.00 H new ATOM 0 HB3 ALA A 37 -2.959 7.895 -6.294 1.00 0.00 H new ATOM 574 N GLU A 38 -3.635 6.154 -8.691 1.00 0.00 N ATOM 575 CA GLU A 38 -4.612 6.079 -9.816 1.00 0.00 C ATOM 576 C GLU A 38 -4.601 4.678 -10.437 1.00 0.00 C ATOM 577 O GLU A 38 -5.623 4.165 -10.848 1.00 0.00 O ATOM 578 CB GLU A 38 -4.133 7.118 -10.831 1.00 0.00 C ATOM 579 CG GLU A 38 -5.332 7.912 -11.356 1.00 0.00 C ATOM 580 CD GLU A 38 -5.612 7.519 -12.808 1.00 0.00 C ATOM 581 OE1 GLU A 38 -5.749 6.334 -13.065 1.00 0.00 O ATOM 582 OE2 GLU A 38 -5.683 8.409 -13.638 1.00 0.00 O ATOM 0 H GLU A 38 -2.753 6.618 -8.911 1.00 0.00 H new ATOM 0 HA GLU A 38 -5.633 6.272 -9.486 1.00 0.00 H new ATOM 0 HB2 GLU A 38 -3.413 7.791 -10.365 1.00 0.00 H new ATOM 0 HB3 GLU A 38 -3.620 6.625 -11.657 1.00 0.00 H new ATOM 0 HG2 GLU A 38 -6.209 7.715 -10.740 1.00 0.00 H new ATOM 0 HG3 GLU A 38 -5.130 8.981 -11.291 1.00 0.00 H new ATOM 589 N CYS A 39 -3.455 4.055 -10.506 1.00 0.00 N ATOM 590 CA CYS A 39 -3.382 2.688 -11.099 1.00 0.00 C ATOM 591 C CYS A 39 -3.736 1.640 -10.044 1.00 0.00 C ATOM 592 O CYS A 39 -4.501 0.730 -10.291 1.00 0.00 O ATOM 593 CB CYS A 39 -1.930 2.521 -11.551 1.00 0.00 C ATOM 594 SG CYS A 39 -1.752 3.127 -13.246 1.00 0.00 S ATOM 0 H CYS A 39 -2.567 4.433 -10.178 1.00 0.00 H new ATOM 0 HA CYS A 39 -4.080 2.561 -11.926 1.00 0.00 H new ATOM 0 HB2 CYS A 39 -1.265 3.071 -10.885 1.00 0.00 H new ATOM 0 HB3 CYS A 39 -1.639 1.472 -11.496 1.00 0.00 H new ATOM 600 N SER A 40 -3.183 1.764 -8.870 1.00 0.00 N ATOM 601 CA SER A 40 -3.487 0.779 -7.796 1.00 0.00 C ATOM 602 C SER A 40 -4.700 1.248 -6.991 1.00 0.00 C ATOM 603 O SER A 40 -4.866 0.905 -5.837 1.00 0.00 O ATOM 604 CB SER A 40 -2.232 0.748 -6.924 1.00 0.00 C ATOM 605 OG SER A 40 -2.597 0.498 -5.575 1.00 0.00 O ATOM 0 H SER A 40 -2.533 2.505 -8.608 1.00 0.00 H new ATOM 0 HA SER A 40 -3.729 -0.209 -8.187 1.00 0.00 H new ATOM 0 HB2 SER A 40 -1.551 -0.026 -7.277 1.00 0.00 H new ATOM 0 HB3 SER A 40 -1.702 1.697 -6.998 1.00 0.00 H new ATOM 0 HG SER A 40 -3.489 0.094 -5.547 1.00 0.00 H new ATOM 611 N ALA A 41 -5.553 2.030 -7.595 1.00 0.00 N ATOM 612 CA ALA A 41 -6.759 2.520 -6.867 1.00 0.00 C ATOM 613 C ALA A 41 -7.795 1.401 -6.760 1.00 0.00 C ATOM 614 O ALA A 41 -8.924 1.542 -7.189 1.00 0.00 O ATOM 615 CB ALA A 41 -7.295 3.672 -7.716 1.00 0.00 C ATOM 0 H ALA A 41 -5.468 2.351 -8.560 1.00 0.00 H new ATOM 0 HA ALA A 41 -6.530 2.840 -5.851 1.00 0.00 H new ATOM 0 HB1 ALA A 41 -8.186 4.087 -7.245 1.00 0.00 H new ATOM 0 HB2 ALA A 41 -6.534 4.448 -7.799 1.00 0.00 H new ATOM 0 HB3 ALA A 41 -7.548 3.304 -8.710 1.00 0.00 H new ATOM 621 N LYS A 42 -7.418 0.290 -6.191 1.00 0.00 N ATOM 622 CA LYS A 42 -8.378 -0.841 -6.055 1.00 0.00 C ATOM 623 C LYS A 42 -7.916 -1.794 -4.949 1.00 0.00 C ATOM 624 O LYS A 42 -6.762 -1.808 -4.568 1.00 0.00 O ATOM 625 CB LYS A 42 -8.361 -1.539 -7.415 1.00 0.00 C ATOM 626 CG LYS A 42 -9.285 -0.796 -8.380 1.00 0.00 C ATOM 627 CD LYS A 42 -9.813 -1.770 -9.434 1.00 0.00 C ATOM 628 CE LYS A 42 -11.068 -1.187 -10.091 1.00 0.00 C ATOM 629 NZ LYS A 42 -10.577 -0.042 -10.911 1.00 0.00 N ATOM 0 H LYS A 42 -6.486 0.116 -5.814 1.00 0.00 H new ATOM 0 HA LYS A 42 -9.379 -0.506 -5.784 1.00 0.00 H new ATOM 0 HB2 LYS A 42 -7.346 -1.562 -7.811 1.00 0.00 H new ATOM 0 HB3 LYS A 42 -8.685 -2.574 -7.309 1.00 0.00 H new ATOM 0 HG2 LYS A 42 -10.116 -0.350 -7.833 1.00 0.00 H new ATOM 0 HG3 LYS A 42 -8.745 0.020 -8.861 1.00 0.00 H new ATOM 0 HD2 LYS A 42 -9.048 -1.955 -10.188 1.00 0.00 H new ATOM 0 HD3 LYS A 42 -10.045 -2.730 -8.973 1.00 0.00 H new ATOM 0 HE2 LYS A 42 -11.570 -1.930 -10.711 1.00 0.00 H new ATOM 0 HE3 LYS A 42 -11.788 -0.856 -9.343 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 -10.933 0.849 -10.511 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 -9.537 -0.032 -10.906 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 -10.918 -0.144 -11.888 1.00 0.00 H new ATOM 643 N ASN A 43 -8.810 -2.586 -4.427 1.00 0.00 N ATOM 644 CA ASN A 43 -8.431 -3.539 -3.342 1.00 0.00 C ATOM 645 C ASN A 43 -9.382 -4.737 -3.362 1.00 0.00 C ATOM 646 O ASN A 43 -10.585 -4.579 -3.434 1.00 0.00 O ATOM 647 CB ASN A 43 -8.590 -2.760 -2.027 1.00 0.00 C ATOM 648 CG ASN A 43 -8.178 -1.296 -2.219 1.00 0.00 C ATOM 649 OD1 ASN A 43 -8.979 -0.476 -2.624 1.00 0.00 O ATOM 650 ND2 ASN A 43 -6.955 -0.931 -1.945 1.00 0.00 N ATOM 0 H ASN A 43 -9.791 -2.616 -4.705 1.00 0.00 H new ATOM 0 HA ASN A 43 -7.415 -3.915 -3.462 1.00 0.00 H new ATOM 0 HB2 ASN A 43 -9.625 -2.812 -1.689 1.00 0.00 H new ATOM 0 HB3 ASN A 43 -7.978 -3.218 -1.250 1.00 0.00 H new ATOM 0 HD21 ASN A 43 -6.673 0.041 -2.071 1.00 0.00 H new ATOM 0 HD22 ASN A 43 -6.282 -1.618 -1.605 1.00 0.00 H new ATOM 657 N ALA A 44 -8.864 -5.933 -3.301 1.00 0.00 N ATOM 658 CA ALA A 44 -9.761 -7.122 -3.323 1.00 0.00 C ATOM 659 C ALA A 44 -9.609 -7.930 -2.035 1.00 0.00 C ATOM 660 O ALA A 44 -8.563 -7.948 -1.418 1.00 0.00 O ATOM 661 CB ALA A 44 -9.313 -7.942 -4.534 1.00 0.00 C ATOM 0 H ALA A 44 -7.867 -6.137 -3.237 1.00 0.00 H new ATOM 0 HA ALA A 44 -10.812 -6.840 -3.393 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -9.930 -8.837 -4.616 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -9.420 -7.343 -5.439 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -8.269 -8.231 -4.412 1.00 0.00 H new ATOM 667 N LEU A 45 -10.652 -8.596 -1.625 1.00 0.00 N ATOM 668 CA LEU A 45 -10.577 -9.400 -0.375 1.00 0.00 C ATOM 669 C LEU A 45 -10.357 -10.878 -0.700 1.00 0.00 C ATOM 670 O LEU A 45 -11.018 -11.446 -1.547 1.00 0.00 O ATOM 671 CB LEU A 45 -11.929 -9.190 0.306 1.00 0.00 C ATOM 672 CG LEU A 45 -11.714 -8.984 1.804 1.00 0.00 C ATOM 673 CD1 LEU A 45 -12.750 -7.996 2.339 1.00 0.00 C ATOM 674 CD2 LEU A 45 -11.863 -10.324 2.526 1.00 0.00 C ATOM 0 H LEU A 45 -11.553 -8.618 -2.102 1.00 0.00 H new ATOM 0 HA LEU A 45 -9.746 -9.097 0.262 1.00 0.00 H new ATOM 0 HB2 LEU A 45 -12.434 -8.325 -0.123 1.00 0.00 H new ATOM 0 HB3 LEU A 45 -12.573 -10.053 0.135 1.00 0.00 H new ATOM 0 HG LEU A 45 -10.714 -8.586 1.977 1.00 0.00 H new ATOM 0 HD11 LEU A 45 -12.595 -7.850 3.408 1.00 0.00 H new ATOM 0 HD12 LEU A 45 -12.643 -7.042 1.823 1.00 0.00 H new ATOM 0 HD13 LEU A 45 -13.752 -8.391 2.168 1.00 0.00 H new ATOM 0 HD21 LEU A 45 -11.710 -10.180 3.596 1.00 0.00 H new ATOM 0 HD22 LEU A 45 -12.863 -10.721 2.353 1.00 0.00 H new ATOM 0 HD23 LEU A 45 -11.122 -11.027 2.145 1.00 0.00 H new ATOM 686 N THR A 46 -9.431 -11.503 -0.029 1.00 0.00 N ATOM 687 CA THR A 46 -9.160 -12.945 -0.289 1.00 0.00 C ATOM 688 C THR A 46 -9.638 -13.783 0.899 1.00 0.00 C ATOM 689 O THR A 46 -9.480 -13.389 2.037 1.00 0.00 O ATOM 690 CB THR A 46 -7.638 -13.042 -0.429 1.00 0.00 C ATOM 691 OG1 THR A 46 -7.034 -12.789 0.833 1.00 0.00 O ATOM 692 CG2 THR A 46 -7.144 -12.014 -1.448 1.00 0.00 C ATOM 0 H THR A 46 -8.848 -11.076 0.691 1.00 0.00 H new ATOM 0 HA THR A 46 -9.676 -13.313 -1.176 1.00 0.00 H new ATOM 0 HB THR A 46 -7.369 -14.041 -0.771 1.00 0.00 H new ATOM 0 HG1 THR A 46 -6.060 -12.852 0.748 1.00 0.00 H new ATOM 0 HG21 THR A 46 -6.061 -12.088 -1.543 1.00 0.00 H new ATOM 0 HG22 THR A 46 -7.607 -12.209 -2.415 1.00 0.00 H new ATOM 0 HG23 THR A 46 -7.411 -11.012 -1.113 1.00 0.00 H new ATOM 700 N PRO A 47 -10.198 -14.922 0.596 1.00 0.00 N ATOM 701 CA PRO A 47 -10.687 -15.826 1.662 1.00 0.00 C ATOM 702 C PRO A 47 -9.500 -16.441 2.407 1.00 0.00 C ATOM 703 O PRO A 47 -9.659 -17.136 3.391 1.00 0.00 O ATOM 704 CB PRO A 47 -11.483 -16.884 0.901 1.00 0.00 C ATOM 705 CG PRO A 47 -10.917 -16.873 -0.483 1.00 0.00 C ATOM 706 CD PRO A 47 -10.425 -15.471 -0.746 1.00 0.00 C ATOM 0 HA PRO A 47 -11.291 -15.325 2.418 1.00 0.00 H new ATOM 0 HB2 PRO A 47 -11.377 -17.866 1.363 1.00 0.00 H new ATOM 0 HB3 PRO A 47 -12.547 -16.648 0.894 1.00 0.00 H new ATOM 0 HG2 PRO A 47 -10.102 -17.591 -0.572 1.00 0.00 H new ATOM 0 HG3 PRO A 47 -11.675 -17.159 -1.212 1.00 0.00 H new ATOM 0 HD2 PRO A 47 -9.510 -15.473 -1.338 1.00 0.00 H new ATOM 0 HD3 PRO A 47 -11.160 -14.886 -1.298 1.00 0.00 H new ATOM 714 N SER A 48 -8.306 -16.175 1.947 1.00 0.00 N ATOM 715 CA SER A 48 -7.100 -16.723 2.627 1.00 0.00 C ATOM 716 C SER A 48 -7.040 -16.215 4.068 1.00 0.00 C ATOM 717 O SER A 48 -6.865 -16.975 5.001 1.00 0.00 O ATOM 718 CB SER A 48 -5.918 -16.180 1.823 1.00 0.00 C ATOM 719 OG SER A 48 -4.744 -16.909 2.159 1.00 0.00 O ATOM 0 H SER A 48 -8.115 -15.600 1.127 1.00 0.00 H new ATOM 0 HA SER A 48 -7.102 -17.812 2.668 1.00 0.00 H new ATOM 0 HB2 SER A 48 -6.120 -16.266 0.755 1.00 0.00 H new ATOM 0 HB3 SER A 48 -5.775 -15.121 2.036 1.00 0.00 H new ATOM 0 HG SER A 48 -3.986 -16.564 1.643 1.00 0.00 H new ATOM 725 N SER A 49 -7.186 -14.931 4.253 1.00 0.00 N ATOM 726 CA SER A 49 -7.138 -14.359 5.627 1.00 0.00 C ATOM 727 C SER A 49 -8.332 -13.423 5.851 1.00 0.00 C ATOM 728 O SER A 49 -8.407 -12.722 6.840 1.00 0.00 O ATOM 729 CB SER A 49 -5.825 -13.578 5.683 1.00 0.00 C ATOM 730 OG SER A 49 -4.827 -14.385 6.291 1.00 0.00 O ATOM 0 H SER A 49 -7.337 -14.251 3.508 1.00 0.00 H new ATOM 0 HA SER A 49 -7.188 -15.127 6.398 1.00 0.00 H new ATOM 0 HB2 SER A 49 -5.515 -13.291 4.678 1.00 0.00 H new ATOM 0 HB3 SER A 49 -5.960 -12.657 6.250 1.00 0.00 H new ATOM 0 HG SER A 49 -3.983 -13.889 6.328 1.00 0.00 H new ATOM 736 N LYS A 50 -9.266 -13.407 4.938 1.00 0.00 N ATOM 737 CA LYS A 50 -10.455 -12.517 5.097 1.00 0.00 C ATOM 738 C LYS A 50 -10.014 -11.056 5.221 1.00 0.00 C ATOM 739 O LYS A 50 -10.514 -10.318 6.047 1.00 0.00 O ATOM 740 CB LYS A 50 -11.129 -12.982 6.389 1.00 0.00 C ATOM 741 CG LYS A 50 -12.253 -13.966 6.060 1.00 0.00 C ATOM 742 CD LYS A 50 -12.097 -15.220 6.921 1.00 0.00 C ATOM 743 CE LYS A 50 -13.355 -16.084 6.803 1.00 0.00 C ATOM 744 NZ LYS A 50 -12.879 -17.480 7.014 1.00 0.00 N ATOM 0 H LYS A 50 -9.258 -13.971 4.088 1.00 0.00 H new ATOM 0 HA LYS A 50 -11.127 -12.574 4.241 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -10.397 -13.457 7.042 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -11.530 -12.125 6.930 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -13.222 -13.503 6.244 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -12.222 -14.231 5.003 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -11.223 -15.787 6.601 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -11.932 -14.941 7.962 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -14.099 -15.803 7.548 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -13.823 -15.969 5.826 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -13.684 -18.135 6.948 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -12.176 -17.721 6.286 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -12.444 -17.560 7.955 1.00 0.00 H new ATOM 758 N LYS A 51 -9.083 -10.633 4.411 1.00 0.00 N ATOM 759 CA LYS A 51 -8.617 -9.219 4.488 1.00 0.00 C ATOM 760 C LYS A 51 -8.445 -8.636 3.081 1.00 0.00 C ATOM 761 O LYS A 51 -7.877 -9.268 2.212 1.00 0.00 O ATOM 762 CB LYS A 51 -7.265 -9.281 5.204 1.00 0.00 C ATOM 763 CG LYS A 51 -7.461 -9.765 6.642 1.00 0.00 C ATOM 764 CD LYS A 51 -7.532 -8.558 7.580 1.00 0.00 C ATOM 765 CE LYS A 51 -8.864 -8.575 8.334 1.00 0.00 C ATOM 766 NZ LYS A 51 -8.609 -7.814 9.590 1.00 0.00 N ATOM 0 H LYS A 51 -8.625 -11.204 3.700 1.00 0.00 H new ATOM 0 HA LYS A 51 -9.330 -8.583 5.013 1.00 0.00 H new ATOM 0 HB2 LYS A 51 -6.592 -9.954 4.673 1.00 0.00 H new ATOM 0 HB3 LYS A 51 -6.797 -8.297 5.203 1.00 0.00 H new ATOM 0 HG2 LYS A 51 -8.376 -10.353 6.718 1.00 0.00 H new ATOM 0 HG3 LYS A 51 -6.638 -10.418 6.933 1.00 0.00 H new ATOM 0 HD2 LYS A 51 -6.702 -8.583 8.286 1.00 0.00 H new ATOM 0 HD3 LYS A 51 -7.437 -7.634 7.009 1.00 0.00 H new ATOM 0 HE2 LYS A 51 -9.656 -8.111 7.746 1.00 0.00 H new ATOM 0 HE3 LYS A 51 -9.182 -9.595 8.549 1.00 0.00 H new ATOM 0 HZ1 LYS A 51 -9.478 -7.783 10.160 1.00 0.00 H new ATOM 0 HZ2 LYS A 51 -7.856 -8.282 10.133 1.00 0.00 H new ATOM 0 HZ3 LYS A 51 -8.315 -6.845 9.355 1.00 0.00 H new ATOM 780 N PRO A 52 -8.943 -7.440 2.907 1.00 0.00 N ATOM 781 CA PRO A 52 -8.839 -6.755 1.594 1.00 0.00 C ATOM 782 C PRO A 52 -7.403 -6.282 1.357 1.00 0.00 C ATOM 783 O PRO A 52 -6.911 -5.398 2.031 1.00 0.00 O ATOM 784 CB PRO A 52 -9.790 -5.571 1.729 1.00 0.00 C ATOM 785 CG PRO A 52 -9.876 -5.308 3.200 1.00 0.00 C ATOM 786 CD PRO A 52 -9.642 -6.622 3.902 1.00 0.00 C ATOM 0 HA PRO A 52 -9.091 -7.398 0.751 1.00 0.00 H new ATOM 0 HB2 PRO A 52 -9.413 -4.699 1.194 1.00 0.00 H new ATOM 0 HB3 PRO A 52 -10.770 -5.802 1.312 1.00 0.00 H new ATOM 0 HG2 PRO A 52 -9.132 -4.572 3.503 1.00 0.00 H new ATOM 0 HG3 PRO A 52 -10.853 -4.901 3.462 1.00 0.00 H new ATOM 0 HD2 PRO A 52 -9.042 -6.491 4.803 1.00 0.00 H new ATOM 0 HD3 PRO A 52 -10.581 -7.083 4.208 1.00 0.00 H new ATOM 794 N VAL A 53 -6.728 -6.866 0.406 1.00 0.00 N ATOM 795 CA VAL A 53 -5.317 -6.446 0.133 1.00 0.00 C ATOM 796 C VAL A 53 -5.261 -5.521 -1.087 1.00 0.00 C ATOM 797 O VAL A 53 -6.126 -5.549 -1.940 1.00 0.00 O ATOM 798 CB VAL A 53 -4.540 -7.746 -0.132 1.00 0.00 C ATOM 799 CG1 VAL A 53 -5.016 -8.837 0.827 1.00 0.00 C ATOM 800 CG2 VAL A 53 -4.763 -8.210 -1.576 1.00 0.00 C ATOM 0 H VAL A 53 -7.086 -7.611 -0.192 1.00 0.00 H new ATOM 0 HA VAL A 53 -4.891 -5.891 0.969 1.00 0.00 H new ATOM 0 HB VAL A 53 -3.478 -7.557 0.025 1.00 0.00 H new ATOM 0 HG11 VAL A 53 -4.463 -9.756 0.636 1.00 0.00 H new ATOM 0 HG12 VAL A 53 -4.845 -8.518 1.855 1.00 0.00 H new ATOM 0 HG13 VAL A 53 -6.080 -9.016 0.675 1.00 0.00 H new ATOM 0 HG21 VAL A 53 -4.208 -9.131 -1.752 1.00 0.00 H new ATOM 0 HG22 VAL A 53 -5.825 -8.389 -1.741 1.00 0.00 H new ATOM 0 HG23 VAL A 53 -4.414 -7.439 -2.264 1.00 0.00 H new ATOM 810 N ARG A 54 -4.246 -4.704 -1.179 1.00 0.00 N ATOM 811 CA ARG A 54 -4.136 -3.786 -2.347 1.00 0.00 C ATOM 812 C ARG A 54 -3.789 -4.586 -3.600 1.00 0.00 C ATOM 813 O ARG A 54 -3.122 -5.598 -3.536 1.00 0.00 O ATOM 814 CB ARG A 54 -3.008 -2.817 -1.997 1.00 0.00 C ATOM 815 CG ARG A 54 -3.364 -1.419 -2.505 1.00 0.00 C ATOM 816 CD ARG A 54 -2.354 -0.408 -1.965 1.00 0.00 C ATOM 817 NE ARG A 54 -2.834 -0.085 -0.591 1.00 0.00 N ATOM 818 CZ ARG A 54 -3.577 0.969 -0.391 1.00 0.00 C ATOM 819 NH1 ARG A 54 -4.874 0.881 -0.488 1.00 0.00 N ATOM 820 NH2 ARG A 54 -3.020 2.114 -0.099 1.00 0.00 N ATOM 0 H ARG A 54 -3.491 -4.633 -0.497 1.00 0.00 H new ATOM 0 HA ARG A 54 -5.068 -3.257 -2.548 1.00 0.00 H new ATOM 0 HB2 ARG A 54 -2.854 -2.796 -0.918 1.00 0.00 H new ATOM 0 HB3 ARG A 54 -2.073 -3.152 -2.446 1.00 0.00 H new ATOM 0 HG2 ARG A 54 -3.361 -1.405 -3.595 1.00 0.00 H new ATOM 0 HG3 ARG A 54 -4.371 -1.150 -2.185 1.00 0.00 H new ATOM 0 HD2 ARG A 54 -1.348 -0.827 -1.944 1.00 0.00 H new ATOM 0 HD3 ARG A 54 -2.315 0.484 -2.590 1.00 0.00 H new ATOM 0 HE ARG A 54 -2.582 -0.688 0.192 1.00 0.00 H new ATOM 0 HH11 ARG A 54 -5.309 -0.012 -0.720 1.00 0.00 H new ATOM 0 HH12 ARG A 54 -5.454 1.705 -0.332 1.00 0.00 H new ATOM 0 HH21 ARG A 54 -2.005 2.184 -0.027 1.00 0.00 H new ATOM 0 HH22 ARG A 54 -3.600 2.938 0.057 1.00 0.00 H new ATOM 834 N VAL A 55 -4.243 -4.142 -4.737 1.00 0.00 N ATOM 835 CA VAL A 55 -3.955 -4.878 -6.005 1.00 0.00 C ATOM 836 C VAL A 55 -4.382 -4.031 -7.202 1.00 0.00 C ATOM 837 O VAL A 55 -5.484 -3.520 -7.250 1.00 0.00 O ATOM 838 CB VAL A 55 -4.790 -6.167 -5.946 1.00 0.00 C ATOM 839 CG1 VAL A 55 -3.987 -7.267 -5.250 1.00 0.00 C ATOM 840 CG2 VAL A 55 -6.090 -5.921 -5.170 1.00 0.00 C ATOM 0 H VAL A 55 -4.804 -3.297 -4.847 1.00 0.00 H new ATOM 0 HA VAL A 55 -2.893 -5.096 -6.113 1.00 0.00 H new ATOM 0 HB VAL A 55 -5.033 -6.475 -6.963 1.00 0.00 H new ATOM 0 HG11 VAL A 55 -4.581 -8.180 -5.209 1.00 0.00 H new ATOM 0 HG12 VAL A 55 -3.069 -7.455 -5.807 1.00 0.00 H new ATOM 0 HG13 VAL A 55 -3.738 -6.950 -4.237 1.00 0.00 H new ATOM 0 HG21 VAL A 55 -6.673 -6.842 -5.135 1.00 0.00 H new ATOM 0 HG22 VAL A 55 -5.853 -5.603 -4.155 1.00 0.00 H new ATOM 0 HG23 VAL A 55 -6.669 -5.143 -5.668 1.00 0.00 H new ATOM 850 N CYS A 56 -3.527 -3.874 -8.173 1.00 0.00 N ATOM 851 CA CYS A 56 -3.905 -3.056 -9.358 1.00 0.00 C ATOM 852 C CYS A 56 -5.164 -3.630 -10.018 1.00 0.00 C ATOM 853 O CYS A 56 -5.626 -4.702 -9.679 1.00 0.00 O ATOM 854 CB CYS A 56 -2.695 -3.122 -10.296 1.00 0.00 C ATOM 855 SG CYS A 56 -2.690 -4.680 -11.219 1.00 0.00 S ATOM 0 H CYS A 56 -2.589 -4.274 -8.198 1.00 0.00 H new ATOM 0 HA CYS A 56 -4.142 -2.025 -9.095 1.00 0.00 H new ATOM 0 HB2 CYS A 56 -2.719 -2.282 -10.990 1.00 0.00 H new ATOM 0 HB3 CYS A 56 -1.775 -3.032 -9.719 1.00 0.00 H new ATOM 861 N ASP A 57 -5.723 -2.913 -10.951 1.00 0.00 N ATOM 862 CA ASP A 57 -6.961 -3.391 -11.635 1.00 0.00 C ATOM 863 C ASP A 57 -6.758 -4.783 -12.244 1.00 0.00 C ATOM 864 O ASP A 57 -7.685 -5.562 -12.349 1.00 0.00 O ATOM 865 CB ASP A 57 -7.214 -2.362 -12.735 1.00 0.00 C ATOM 866 CG ASP A 57 -7.326 -0.970 -12.112 1.00 0.00 C ATOM 867 OD1 ASP A 57 -7.322 -0.886 -10.893 1.00 0.00 O ATOM 868 OD2 ASP A 57 -7.410 -0.011 -12.861 1.00 0.00 O ATOM 0 H ASP A 57 -5.375 -2.010 -11.273 1.00 0.00 H new ATOM 0 HA ASP A 57 -7.798 -3.481 -10.942 1.00 0.00 H new ATOM 0 HB2 ASP A 57 -6.402 -2.383 -13.462 1.00 0.00 H new ATOM 0 HB3 ASP A 57 -8.130 -2.606 -13.273 1.00 0.00 H new ATOM 873 N ALA A 58 -5.563 -5.103 -12.656 1.00 0.00 N ATOM 874 CA ALA A 58 -5.325 -6.443 -13.265 1.00 0.00 C ATOM 875 C ALA A 58 -5.428 -7.539 -12.204 1.00 0.00 C ATOM 876 O ALA A 58 -6.318 -8.363 -12.226 1.00 0.00 O ATOM 877 CB ALA A 58 -3.906 -6.377 -13.826 1.00 0.00 C ATOM 0 H ALA A 58 -4.744 -4.498 -12.598 1.00 0.00 H new ATOM 0 HA ALA A 58 -6.060 -6.679 -14.035 1.00 0.00 H new ATOM 0 HB1 ALA A 58 -3.655 -7.329 -14.293 1.00 0.00 H new ATOM 0 HB2 ALA A 58 -3.845 -5.582 -14.569 1.00 0.00 H new ATOM 0 HB3 ALA A 58 -3.204 -6.173 -13.017 1.00 0.00 H new ATOM 883 N CYS A 59 -4.519 -7.559 -11.276 1.00 0.00 N ATOM 884 CA CYS A 59 -4.559 -8.604 -10.219 1.00 0.00 C ATOM 885 C CYS A 59 -5.837 -8.472 -9.388 1.00 0.00 C ATOM 886 O CYS A 59 -6.409 -9.455 -8.961 1.00 0.00 O ATOM 887 CB CYS A 59 -3.323 -8.335 -9.369 1.00 0.00 C ATOM 888 SG CYS A 59 -3.353 -6.620 -8.805 1.00 0.00 S ATOM 0 H CYS A 59 -3.747 -6.896 -11.202 1.00 0.00 H new ATOM 0 HA CYS A 59 -4.562 -9.615 -10.627 1.00 0.00 H new ATOM 0 HB2 CYS A 59 -3.300 -9.011 -8.514 1.00 0.00 H new ATOM 0 HB3 CYS A 59 -2.420 -8.524 -9.949 1.00 0.00 H new ATOM 894 N PHE A 60 -6.300 -7.272 -9.159 1.00 0.00 N ATOM 895 CA PHE A 60 -7.548 -7.113 -8.363 1.00 0.00 C ATOM 896 C PHE A 60 -8.647 -7.989 -8.970 1.00 0.00 C ATOM 897 O PHE A 60 -9.470 -8.544 -8.270 1.00 0.00 O ATOM 898 CB PHE A 60 -7.914 -5.629 -8.464 1.00 0.00 C ATOM 899 CG PHE A 60 -9.361 -5.439 -8.077 1.00 0.00 C ATOM 900 CD1 PHE A 60 -9.715 -5.314 -6.729 1.00 0.00 C ATOM 901 CD2 PHE A 60 -10.349 -5.392 -9.069 1.00 0.00 C ATOM 902 CE1 PHE A 60 -11.057 -5.142 -6.372 1.00 0.00 C ATOM 903 CE2 PHE A 60 -11.691 -5.221 -8.711 1.00 0.00 C ATOM 904 CZ PHE A 60 -12.045 -5.096 -7.362 1.00 0.00 C ATOM 0 H PHE A 60 -5.873 -6.405 -9.485 1.00 0.00 H new ATOM 0 HA PHE A 60 -7.424 -7.415 -7.323 1.00 0.00 H new ATOM 0 HB2 PHE A 60 -7.271 -5.040 -7.810 1.00 0.00 H new ATOM 0 HB3 PHE A 60 -7.748 -5.271 -9.480 1.00 0.00 H new ATOM 0 HD1 PHE A 60 -8.953 -5.350 -5.965 1.00 0.00 H new ATOM 0 HD2 PHE A 60 -10.075 -5.488 -10.109 1.00 0.00 H new ATOM 0 HE1 PHE A 60 -11.330 -5.045 -5.332 1.00 0.00 H new ATOM 0 HE2 PHE A 60 -12.454 -5.185 -9.475 1.00 0.00 H new ATOM 0 HZ PHE A 60 -13.081 -4.964 -7.086 1.00 0.00 H new ATOM 914 N ASN A 61 -8.657 -8.128 -10.270 1.00 0.00 N ATOM 915 CA ASN A 61 -9.696 -8.979 -10.914 1.00 0.00 C ATOM 916 C ASN A 61 -9.300 -10.453 -10.793 1.00 0.00 C ATOM 917 O ASN A 61 -10.134 -11.318 -10.618 1.00 0.00 O ATOM 918 CB ASN A 61 -9.752 -8.518 -12.383 1.00 0.00 C ATOM 919 CG ASN A 61 -8.720 -9.266 -13.241 1.00 0.00 C ATOM 920 OD1 ASN A 61 -8.658 -10.478 -13.231 1.00 0.00 O ATOM 921 ND2 ASN A 61 -7.913 -8.582 -14.005 1.00 0.00 N ATOM 0 H ASN A 61 -7.993 -7.691 -10.909 1.00 0.00 H new ATOM 0 HA ASN A 61 -10.674 -8.881 -10.444 1.00 0.00 H new ATOM 0 HB2 ASN A 61 -10.752 -8.688 -12.782 1.00 0.00 H new ATOM 0 HB3 ASN A 61 -9.565 -7.446 -12.438 1.00 0.00 H new ATOM 0 HD21 ASN A 61 -7.233 -9.066 -14.591 1.00 0.00 H new ATOM 0 HD22 ASN A 61 -7.962 -7.563 -14.016 1.00 0.00 H new ATOM 928 N ASP A 62 -8.030 -10.743 -10.874 1.00 0.00 N ATOM 929 CA ASP A 62 -7.581 -12.158 -10.751 1.00 0.00 C ATOM 930 C ASP A 62 -7.993 -12.708 -9.385 1.00 0.00 C ATOM 931 O ASP A 62 -8.320 -13.870 -9.246 1.00 0.00 O ATOM 932 CB ASP A 62 -6.057 -12.107 -10.881 1.00 0.00 C ATOM 933 CG ASP A 62 -5.667 -12.301 -12.348 1.00 0.00 C ATOM 934 OD1 ASP A 62 -6.561 -12.335 -13.178 1.00 0.00 O ATOM 935 OD2 ASP A 62 -4.483 -12.413 -12.617 1.00 0.00 O ATOM 0 H ASP A 62 -7.285 -10.062 -11.020 1.00 0.00 H new ATOM 0 HA ASP A 62 -8.023 -12.807 -11.507 1.00 0.00 H new ATOM 0 HB2 ASP A 62 -5.681 -11.151 -10.516 1.00 0.00 H new ATOM 0 HB3 ASP A 62 -5.602 -12.884 -10.266 1.00 0.00 H new ATOM 940 N LEU A 63 -8.000 -11.876 -8.380 1.00 0.00 N ATOM 941 CA LEU A 63 -8.415 -12.344 -7.028 1.00 0.00 C ATOM 942 C LEU A 63 -9.913 -12.641 -7.042 1.00 0.00 C ATOM 943 O LEU A 63 -10.365 -13.654 -6.544 1.00 0.00 O ATOM 944 CB LEU A 63 -8.108 -11.175 -6.091 1.00 0.00 C ATOM 945 CG LEU A 63 -6.595 -11.020 -5.952 1.00 0.00 C ATOM 946 CD1 LEU A 63 -6.243 -9.537 -5.821 1.00 0.00 C ATOM 947 CD2 LEU A 63 -6.123 -11.774 -4.706 1.00 0.00 C ATOM 0 H LEU A 63 -7.736 -10.892 -8.437 1.00 0.00 H new ATOM 0 HA LEU A 63 -7.900 -13.252 -6.716 1.00 0.00 H new ATOM 0 HB2 LEU A 63 -8.544 -10.256 -6.483 1.00 0.00 H new ATOM 0 HB3 LEU A 63 -8.558 -11.350 -5.114 1.00 0.00 H new ATOM 0 HG LEU A 63 -6.102 -11.429 -6.834 1.00 0.00 H new ATOM 0 HD11 LEU A 63 -5.163 -9.427 -5.722 1.00 0.00 H new ATOM 0 HD12 LEU A 63 -6.582 -9.003 -6.708 1.00 0.00 H new ATOM 0 HD13 LEU A 63 -6.732 -9.123 -4.939 1.00 0.00 H new ATOM 0 HD21 LEU A 63 -5.043 -11.666 -4.603 1.00 0.00 H new ATOM 0 HD22 LEU A 63 -6.615 -11.363 -3.824 1.00 0.00 H new ATOM 0 HD23 LEU A 63 -6.374 -12.830 -4.803 1.00 0.00 H new ATOM 959 N GLN A 64 -10.681 -11.765 -7.625 1.00 0.00 N ATOM 960 CA GLN A 64 -12.150 -11.987 -7.697 1.00 0.00 C ATOM 961 C GLN A 64 -12.447 -13.146 -8.652 1.00 0.00 C ATOM 962 O GLN A 64 -13.554 -13.639 -8.727 1.00 0.00 O ATOM 963 CB GLN A 64 -12.716 -10.676 -8.243 1.00 0.00 C ATOM 964 CG GLN A 64 -12.949 -9.704 -7.086 1.00 0.00 C ATOM 965 CD GLN A 64 -14.086 -10.226 -6.209 1.00 0.00 C ATOM 966 OE1 GLN A 64 -14.646 -11.270 -6.479 1.00 0.00 O ATOM 967 NE2 GLN A 64 -14.455 -9.540 -5.163 1.00 0.00 N ATOM 0 H GLN A 64 -10.353 -10.901 -8.057 1.00 0.00 H new ATOM 0 HA GLN A 64 -12.588 -12.245 -6.733 1.00 0.00 H new ATOM 0 HB2 GLN A 64 -12.025 -10.241 -8.965 1.00 0.00 H new ATOM 0 HB3 GLN A 64 -13.652 -10.862 -8.770 1.00 0.00 H new ATOM 0 HG2 GLN A 64 -12.039 -9.598 -6.496 1.00 0.00 H new ATOM 0 HG3 GLN A 64 -13.196 -8.715 -7.471 1.00 0.00 H new ATOM 0 HE21 GLN A 64 -13.985 -8.664 -4.936 1.00 0.00 H new ATOM 0 HE22 GLN A 64 -15.214 -9.880 -4.572 1.00 0.00 H new ATOM 976 N GLY A 65 -11.457 -13.585 -9.383 1.00 0.00 N ATOM 977 CA GLY A 65 -11.670 -14.712 -10.334 1.00 0.00 C ATOM 978 C GLY A 65 -11.373 -16.036 -9.629 1.00 0.00 C ATOM 979 O GLY A 65 -10.366 -16.109 -8.945 1.00 0.00 O ATOM 980 OXT GLY A 65 -12.158 -16.956 -9.786 1.00 0.00 O ATOM 0 H GLY A 65 -10.509 -13.210 -9.362 1.00 0.00 H new ATOM 0 HA2 GLY A 65 -12.697 -14.705 -10.699 1.00 0.00 H new ATOM 0 HA3 GLY A 65 -11.022 -14.597 -11.203 1.00 0.00 H new TER 984 GLY A 65 HETATM 985 ZN ZN A 66 -0.168 4.386 -11.925 1.00 0.00 ZN HETATM 986 ZN ZN A 67 -0.953 -6.361 -10.044 1.00 0.00 ZN HETATM 987 C1 ITP A 68 2.989 2.760 1.315 1.00 20.00 C HETATM 988 O1 ITP A 68 3.910 3.705 2.041 1.00 20.00 O HETATM 989 C2 ITP A 68 3.113 1.264 1.574 1.00 20.00 C HETATM 990 O2 ITP A 68 4.415 0.717 1.229 1.00 20.00 O HETATM 991 C3 ITP A 68 2.004 0.614 0.788 1.00 20.00 C HETATM 992 O3 ITP A 68 1.977 -0.753 1.096 1.00 20.00 O HETATM 993 C4 ITP A 68 2.102 0.867 -0.801 1.00 20.00 C HETATM 994 O4 ITP A 68 0.839 1.346 -1.234 1.00 20.00 O HETATM 995 C5 ITP A 68 3.084 1.943 -1.170 1.00 20.00 C HETATM 996 O5 ITP A 68 4.433 1.359 -1.071 1.00 20.00 O HETATM 997 C6 ITP A 68 3.016 3.158 -0.210 1.00 20.00 C HETATM 998 O6 ITP A 68 1.811 3.788 -0.470 1.00 20.00 O HETATM 999 P1 ITP A 68 3.596 5.282 2.431 1.00 20.00 P HETATM 1000 OP1 ITP A 68 4.856 5.969 2.719 1.00 20.00 O HETATM 1001 OP2 ITP A 68 2.706 5.305 3.626 1.00 20.00 O HETATM 1002 OP3 ITP A 68 2.888 5.571 1.141 1.00 20.00 O HETATM 1003 P3 ITP A 68 0.668 -1.506 1.399 1.00 20.00 P HETATM 1004 O10 ITP A 68 0.179 -0.686 2.428 1.00 20.00 O HETATM 1005 O11 ITP A 68 0.071 -1.488 0.077 1.00 20.00 O HETATM 1006 O12 ITP A 68 1.086 -2.816 1.788 1.00 20.00 O HETATM 0 HO6 ITP A 68 1.905 4.362 -1.259 1.00 20.00 H new HETATM 0 HO5 ITP A 68 4.749 1.113 -1.965 1.00 20.00 H new HETATM 0 HO4 ITP A 68 0.146 0.690 -1.010 1.00 20.00 H new HETATM 0 HO2 ITP A 68 4.773 1.192 0.450 1.00 20.00 H new HETATM 0 H6 ITP A 68 3.903 3.769 -0.378 1.00 20.00 H new HETATM 0 H5 ITP A 68 2.849 2.297 -2.174 1.00 20.00 H new HETATM 0 H4 ITP A 68 2.414 -0.073 -1.257 1.00 20.00 H new HETATM 0 H3 ITP A 68 1.065 1.082 1.083 1.00 20.00 H new HETATM 0 H2 ITP A 68 3.023 1.064 2.642 1.00 20.00 H new HETATM 0 H1 ITP A 68 2.001 2.902 1.754 1.00 20.00 H new