USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=24 USER MOD reduce.3.24.130724 removed 588 hydrogens (96 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 17 HIS HE2 : A 17 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 45 HIS HE2 : A 45 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 53 HIS HE2 : A 53 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 66 HIS HE2 : A 66 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 69 HEC HAC : A 69 HEC CAC : A 29 CYS SG :(H bumps) USER MOD NoAdj-H: A 69 HEC HAB : A 69 HEC CAB : A 26 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAC : A 70 HEC CAC : A 52 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAB : A 70 HEC CAB : A 49 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAC : A 71 HEC CAC : A 65 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAB : A 71 HEC CAB : A 62 CYS SG :(H bumps) USER MOD Set 1.1: A 50 LYS NZ :NH3+ -164:sc= 1.28 (180deg=1.16) USER MOD Set 1.2: A 60 THR OG1 : rot -29:sc= 0.0502 USER MOD Set 2.1: A 56 ASN : amide:sc= -0.646 K(o=-1.2,f=0) USER MOD Set 2.2: A 57 ASN : amide:sc= -0.582 K(o=-1.2,f=0.051) USER MOD Single : A 1 ALA N :NH3+ 172:sc= 1.21 (180deg=0.934) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.102 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.685 K(o=0.68,f=-4.7!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 166:sc= 1.07 (180deg=0.397) USER MOD Single : A 12 ASN : amide:sc= -0.458 X(o=-0.46,f=0) USER MOD Single : A 14 THR OG1 : rot 54:sc= 0.4 USER MOD Single : A 18 LYS NZ :NH3+ 163:sc= 1.13 (180deg=1.02) USER MOD Single : A 23 LYS NZ :NH3+ 138:sc= 1.22 (180deg=0.672) USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.00202 USER MOD Single : A 36 LYS NZ :NH3+ 178:sc= 0 (180deg=-0.00692) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot -163:sc= 1.89 USER MOD Single : A 46 LYS NZ :NH3+ 164:sc= 1.26 (180deg=1.11) USER MOD Single : A 51 THR OG1 : rot -160:sc= -0.21 USER MOD Single : A 54 LYS NZ :NH3+ -155:sc= 0.902 (180deg=-0.93!) USER MOD Single : A 55 SER OG : rot 180:sc= -0.353 USER MOD Single : A 61 LYS NZ :NH3+ -173:sc= 1.22 (180deg=1.08) USER MOD Single : A 68 LYS NZ :NH3+ 157:sc= 1.17 (180deg=1.05) USER MOD Single : A 69 HEC O2A : rot 166:sc= 0 USER MOD Single : A 69 HEC O2D : rot -70:sc= 0.787 USER MOD Single : A 70 HEC O2A : rot 165:sc= 0 USER MOD Single : A 70 HEC O2D : rot 166:sc= 0 USER MOD Single : A 71 HEC O2A : rot 169:sc= 1.01 USER MOD Single : A 71 HEC O2D : rot -114:sc= 0.361 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.373 -12.441 -10.017 1.00 0.00 N ATOM 2 CA ALA A 1 -1.906 -11.525 -8.960 1.00 0.00 C ATOM 3 C ALA A 1 -2.659 -10.227 -9.137 1.00 0.00 C ATOM 4 O ALA A 1 -3.880 -10.244 -9.010 1.00 0.00 O ATOM 5 CB ALA A 1 -2.191 -12.048 -7.553 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.785 -13.299 -10.018 1.00 0.00 H new ATOM 0 H2 ALA A 1 -3.364 -12.701 -9.838 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.300 -11.970 -10.942 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.826 -11.412 -9.054 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.825 -11.332 -6.817 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -3.265 -12.182 -7.425 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.686 -13.004 -7.411 1.00 0.00 H new ATOM 13 N ASP A 2 -1.966 -9.154 -9.526 1.00 0.00 N ATOM 14 CA ASP A 2 -2.591 -7.997 -10.156 1.00 0.00 C ATOM 15 C ASP A 2 -3.291 -7.102 -9.114 1.00 0.00 C ATOM 16 O ASP A 2 -3.216 -5.877 -9.208 1.00 0.00 O ATOM 17 CB ASP A 2 -3.497 -8.425 -11.337 1.00 0.00 C ATOM 18 CG ASP A 2 -2.875 -9.461 -12.283 1.00 0.00 C ATOM 19 OD1 ASP A 2 -2.731 -10.639 -11.866 1.00 0.00 O ATOM 20 OD2 ASP A 2 -2.523 -9.077 -13.417 1.00 0.00 O ATOM 0 H ASP A 2 -0.956 -9.066 -9.411 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.813 -7.373 -10.596 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.425 -8.831 -10.936 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.760 -7.539 -11.914 1.00 0.00 H new ATOM 25 N VAL A 3 -3.893 -7.698 -8.082 1.00 0.00 N ATOM 26 CA VAL A 3 -4.499 -7.081 -6.921 1.00 0.00 C ATOM 27 C VAL A 3 -4.188 -7.995 -5.732 1.00 0.00 C ATOM 28 O VAL A 3 -3.887 -9.171 -5.942 1.00 0.00 O ATOM 29 CB VAL A 3 -6.017 -6.957 -7.132 1.00 0.00 C ATOM 30 CG1 VAL A 3 -6.376 -5.747 -8.003 1.00 0.00 C ATOM 31 CG2 VAL A 3 -6.647 -8.223 -7.732 1.00 0.00 C ATOM 0 H VAL A 3 -3.970 -8.714 -8.044 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.110 -6.078 -6.748 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.434 -6.816 -6.135 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.458 -5.696 -8.127 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.023 -4.835 -7.522 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -5.903 -5.849 -8.980 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.719 -8.072 -7.856 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.195 -8.430 -8.702 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.475 -9.067 -7.064 1.00 0.00 H new ATOM 41 N VAL A 4 -4.249 -7.467 -4.505 1.00 0.00 N ATOM 42 CA VAL A 4 -4.043 -8.242 -3.276 1.00 0.00 C ATOM 43 C VAL A 4 -5.030 -7.782 -2.186 1.00 0.00 C ATOM 44 O VAL A 4 -4.640 -7.516 -1.053 1.00 0.00 O ATOM 45 CB VAL A 4 -2.567 -8.163 -2.807 1.00 0.00 C ATOM 46 CG1 VAL A 4 -2.242 -9.322 -1.853 1.00 0.00 C ATOM 47 CG2 VAL A 4 -1.542 -8.209 -3.951 1.00 0.00 C ATOM 0 H VAL A 4 -4.445 -6.480 -4.335 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.247 -9.293 -3.482 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.482 -7.195 -2.314 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.202 -9.250 -1.534 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -2.893 -9.269 -0.981 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.400 -10.271 -2.366 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.534 -8.149 -3.539 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.654 -9.143 -4.502 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.710 -7.368 -4.624 1.00 0.00 H new ATOM 57 N THR A 5 -6.309 -7.628 -2.537 1.00 0.00 N ATOM 58 CA THR A 5 -7.382 -7.177 -1.654 1.00 0.00 C ATOM 59 C THR A 5 -7.343 -7.848 -0.270 1.00 0.00 C ATOM 60 O THR A 5 -7.238 -9.071 -0.203 1.00 0.00 O ATOM 61 CB THR A 5 -8.693 -7.511 -2.379 1.00 0.00 C ATOM 62 OG1 THR A 5 -8.581 -7.092 -3.729 1.00 0.00 O ATOM 63 CG2 THR A 5 -9.928 -6.876 -1.734 1.00 0.00 C ATOM 0 H THR A 5 -6.636 -7.823 -3.483 1.00 0.00 H new ATOM 0 HA THR A 5 -7.277 -6.110 -1.458 1.00 0.00 H new ATOM 0 HB THR A 5 -8.840 -8.589 -2.311 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.411 -7.300 -4.206 1.00 0.00 H new ATOM 0 HG21 THR A 5 -10.818 -7.155 -2.299 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.025 -7.229 -0.707 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.822 -5.791 -1.736 1.00 0.00 H new ATOM 71 N TYR A 6 -7.463 -7.063 0.812 1.00 0.00 N ATOM 72 CA TYR A 6 -7.528 -7.569 2.186 1.00 0.00 C ATOM 73 C TYR A 6 -8.722 -6.965 2.940 1.00 0.00 C ATOM 74 O TYR A 6 -8.853 -5.744 3.040 1.00 0.00 O ATOM 75 CB TYR A 6 -6.222 -7.242 2.927 1.00 0.00 C ATOM 76 CG TYR A 6 -5.132 -8.292 2.830 1.00 0.00 C ATOM 77 CD1 TYR A 6 -5.178 -9.407 3.686 1.00 0.00 C ATOM 78 CD2 TYR A 6 -3.991 -8.069 2.037 1.00 0.00 C ATOM 79 CE1 TYR A 6 -4.084 -10.285 3.763 1.00 0.00 C ATOM 80 CE2 TYR A 6 -2.900 -8.954 2.105 1.00 0.00 C ATOM 81 CZ TYR A 6 -2.937 -10.045 2.988 1.00 0.00 C ATOM 82 OH TYR A 6 -1.864 -10.881 3.085 1.00 0.00 O ATOM 0 H TYR A 6 -7.518 -6.046 0.753 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.661 -8.650 2.146 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.831 -6.301 2.539 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.453 -7.081 3.980 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.057 -9.589 4.286 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.953 -7.217 1.375 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.125 -11.143 4.417 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.035 -8.795 1.479 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.155 -10.575 2.482 1.00 0.00 H new ATOM 92 N GLU A 7 -9.588 -7.809 3.499 1.00 0.00 N ATOM 93 CA GLU A 7 -10.654 -7.416 4.408 1.00 0.00 C ATOM 94 C GLU A 7 -10.083 -7.192 5.812 1.00 0.00 C ATOM 95 O GLU A 7 -9.210 -7.938 6.247 1.00 0.00 O ATOM 96 CB GLU A 7 -11.746 -8.495 4.427 1.00 0.00 C ATOM 97 CG GLU A 7 -12.106 -9.025 3.026 1.00 0.00 C ATOM 98 CD GLU A 7 -11.371 -10.321 2.698 1.00 0.00 C ATOM 99 OE1 GLU A 7 -10.123 -10.263 2.644 1.00 0.00 O ATOM 100 OE2 GLU A 7 -12.071 -11.341 2.525 1.00 0.00 O ATOM 0 H GLU A 7 -9.563 -8.814 3.324 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.099 -6.482 4.065 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.414 -9.327 5.048 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.642 -8.087 4.894 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.181 -9.194 2.968 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.861 -8.270 2.279 1.00 0.00 H new ATOM 107 N ASN A 8 -10.568 -6.175 6.533 1.00 0.00 N ATOM 108 CA ASN A 8 -10.138 -5.868 7.893 1.00 0.00 C ATOM 109 C ASN A 8 -11.243 -5.081 8.603 1.00 0.00 C ATOM 110 O ASN A 8 -12.197 -4.641 7.963 1.00 0.00 O ATOM 111 CB ASN A 8 -8.818 -5.084 7.866 1.00 0.00 C ATOM 112 CG ASN A 8 -9.005 -3.673 7.318 1.00 0.00 C ATOM 113 OD1 ASN A 8 -9.139 -2.722 8.084 1.00 0.00 O ATOM 114 ND2 ASN A 8 -9.034 -3.515 5.997 1.00 0.00 N ATOM 0 H ASN A 8 -11.280 -5.536 6.179 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.960 -6.791 8.444 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.407 -5.030 8.874 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.091 -5.618 7.254 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -9.170 -2.587 5.597 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.920 -4.322 5.384 1.00 0.00 H new ATOM 121 N LYS A 9 -11.146 -4.876 9.922 1.00 0.00 N ATOM 122 CA LYS A 9 -12.234 -4.231 10.659 1.00 0.00 C ATOM 123 C LYS A 9 -12.393 -2.739 10.318 1.00 0.00 C ATOM 124 O LYS A 9 -13.344 -2.107 10.773 1.00 0.00 O ATOM 125 CB LYS A 9 -12.121 -4.494 12.168 1.00 0.00 C ATOM 126 CG LYS A 9 -11.011 -3.680 12.845 1.00 0.00 C ATOM 127 CD LYS A 9 -11.549 -2.675 13.872 1.00 0.00 C ATOM 128 CE LYS A 9 -11.959 -3.405 15.162 1.00 0.00 C ATOM 129 NZ LYS A 9 -12.557 -2.491 16.157 1.00 0.00 N ATOM 0 H LYS A 9 -10.342 -5.142 10.490 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.161 -4.696 10.324 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -13.074 -4.261 12.643 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.935 -5.555 12.332 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -10.318 -4.361 13.339 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -10.444 -3.145 12.083 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.787 -1.928 14.094 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.406 -2.143 13.458 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.673 -4.193 14.920 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.085 -3.890 15.596 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.817 -3.028 17.009 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -11.868 -1.754 16.409 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -13.407 -2.047 15.754 1.00 0.00 H new ATOM 143 N LYS A 10 -11.470 -2.167 9.535 1.00 0.00 N ATOM 144 CA LYS A 10 -11.637 -0.882 8.872 1.00 0.00 C ATOM 145 C LYS A 10 -11.635 -1.094 7.353 1.00 0.00 C ATOM 146 O LYS A 10 -10.850 -0.496 6.617 1.00 0.00 O ATOM 147 CB LYS A 10 -10.588 0.122 9.393 1.00 0.00 C ATOM 148 CG LYS A 10 -10.899 0.659 10.805 1.00 0.00 C ATOM 149 CD LYS A 10 -11.740 1.953 10.799 1.00 0.00 C ATOM 150 CE LYS A 10 -13.259 1.726 10.871 1.00 0.00 C ATOM 151 NZ LYS A 10 -14.006 2.888 10.356 1.00 0.00 N ATOM 0 H LYS A 10 -10.567 -2.601 9.345 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.601 -0.434 9.111 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.610 -0.359 9.403 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.524 0.961 8.700 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -11.431 -0.108 11.368 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.962 0.847 11.329 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.437 2.572 11.644 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.512 2.515 9.894 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -13.523 0.839 10.295 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -13.550 1.534 11.904 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -14.998 2.620 10.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -13.964 3.663 11.049 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -13.584 3.202 9.459 1.00 0.00 H new ATOM 165 N GLY A 11 -12.562 -1.927 6.875 1.00 0.00 N ATOM 166 CA GLY A 11 -12.988 -1.930 5.485 1.00 0.00 C ATOM 167 C GLY A 11 -12.351 -3.054 4.677 1.00 0.00 C ATOM 168 O GLY A 11 -11.866 -4.046 5.216 1.00 0.00 O ATOM 0 H GLY A 11 -13.038 -2.621 7.451 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.073 -2.027 5.442 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.735 -0.972 5.030 1.00 0.00 H new ATOM 172 N ASN A 12 -12.353 -2.885 3.354 1.00 0.00 N ATOM 173 CA ASN A 12 -11.752 -3.815 2.413 1.00 0.00 C ATOM 174 C ASN A 12 -10.615 -3.072 1.731 1.00 0.00 C ATOM 175 O ASN A 12 -10.827 -2.393 0.724 1.00 0.00 O ATOM 176 CB ASN A 12 -12.807 -4.321 1.420 1.00 0.00 C ATOM 177 CG ASN A 12 -13.980 -4.990 2.134 1.00 0.00 C ATOM 178 OD1 ASN A 12 -15.071 -4.435 2.192 1.00 0.00 O ATOM 179 ND2 ASN A 12 -13.773 -6.173 2.703 1.00 0.00 N ATOM 0 H ASN A 12 -12.784 -2.078 2.903 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.360 -4.702 2.911 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.173 -3.487 0.822 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.348 -5.030 0.731 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -14.531 -6.639 3.202 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -12.856 -6.615 2.641 1.00 0.00 H new ATOM 186 N VAL A 13 -9.414 -3.157 2.312 1.00 0.00 N ATOM 187 CA VAL A 13 -8.264 -2.453 1.783 1.00 0.00 C ATOM 188 C VAL A 13 -7.893 -3.104 0.447 1.00 0.00 C ATOM 189 O VAL A 13 -7.224 -4.138 0.367 1.00 0.00 O ATOM 190 CB VAL A 13 -7.140 -2.276 2.825 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.512 -3.552 3.389 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.025 -1.412 2.238 1.00 0.00 C ATOM 0 H VAL A 13 -9.223 -3.709 3.148 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.495 -1.411 1.563 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.644 -1.807 3.670 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.737 -3.289 4.109 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.280 -4.148 3.883 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.071 -4.130 2.577 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.233 -1.289 2.977 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.620 -1.895 1.349 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.425 -0.434 1.969 1.00 0.00 H new ATOM 202 N THR A 14 -8.432 -2.506 -0.614 1.00 0.00 N ATOM 203 CA THR A 14 -8.333 -2.957 -1.985 1.00 0.00 C ATOM 204 C THR A 14 -6.937 -2.612 -2.496 1.00 0.00 C ATOM 205 O THR A 14 -6.731 -1.679 -3.264 1.00 0.00 O ATOM 206 CB THR A 14 -9.493 -2.352 -2.787 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.714 -2.681 -2.140 1.00 0.00 O ATOM 208 CG2 THR A 14 -9.555 -2.919 -4.209 1.00 0.00 C ATOM 0 H THR A 14 -8.977 -1.648 -0.526 1.00 0.00 H new ATOM 0 HA THR A 14 -8.438 -4.037 -2.090 1.00 0.00 H new ATOM 0 HB THR A 14 -9.337 -1.275 -2.841 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.676 -2.394 -1.204 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.389 -2.466 -4.745 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.624 -2.696 -4.731 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.696 -3.999 -4.164 1.00 0.00 H new ATOM 216 N PHE A 15 -5.974 -3.379 -1.993 1.00 0.00 N ATOM 217 CA PHE A 15 -4.577 -3.357 -2.374 1.00 0.00 C ATOM 218 C PHE A 15 -4.468 -3.673 -3.870 1.00 0.00 C ATOM 219 O PHE A 15 -4.970 -4.721 -4.287 1.00 0.00 O ATOM 220 CB PHE A 15 -3.899 -4.453 -1.543 1.00 0.00 C ATOM 221 CG PHE A 15 -2.406 -4.348 -1.392 1.00 0.00 C ATOM 222 CD1 PHE A 15 -1.575 -4.387 -2.522 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.835 -4.352 -0.109 1.00 0.00 C ATOM 224 CE1 PHE A 15 -0.205 -4.123 -2.392 1.00 0.00 C ATOM 225 CE2 PHE A 15 -0.449 -4.212 0.025 1.00 0.00 C ATOM 226 CZ PHE A 15 0.342 -3.967 -1.110 1.00 0.00 C ATOM 0 H PHE A 15 -6.165 -4.070 -1.267 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.110 -2.388 -2.197 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.344 -4.453 -0.548 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.130 -5.417 -1.995 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -1.991 -4.620 -3.491 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.459 -4.462 0.765 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.422 -4.041 -3.268 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.011 -4.292 0.999 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.371 -3.659 -0.995 1.00 0.00 H new ATOM 236 N ASP A 16 -3.781 -2.840 -4.663 1.00 0.00 N ATOM 237 CA ASP A 16 -3.537 -3.168 -6.060 1.00 0.00 C ATOM 238 C ASP A 16 -2.120 -3.683 -6.157 1.00 0.00 C ATOM 239 O ASP A 16 -1.268 -3.279 -5.366 1.00 0.00 O ATOM 240 CB ASP A 16 -3.592 -1.956 -6.981 1.00 0.00 C ATOM 241 CG ASP A 16 -4.849 -1.120 -6.872 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.940 -1.696 -7.057 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.659 0.098 -6.661 1.00 0.00 O ATOM 0 H ASP A 16 -3.392 -1.947 -4.360 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.305 -3.879 -6.364 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.732 -1.320 -6.770 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.490 -2.298 -8.011 1.00 0.00 H new ATOM 248 N HIS A 17 -1.846 -4.498 -7.170 1.00 0.00 N ATOM 249 CA HIS A 17 -0.490 -4.884 -7.489 1.00 0.00 C ATOM 250 C HIS A 17 -0.112 -4.228 -8.811 1.00 0.00 C ATOM 251 O HIS A 17 0.774 -3.376 -8.850 1.00 0.00 O ATOM 252 CB HIS A 17 -0.391 -6.420 -7.471 1.00 0.00 C ATOM 253 CG HIS A 17 0.822 -7.010 -6.795 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.080 -8.357 -6.686 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.860 -6.347 -6.194 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.264 -8.493 -6.072 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.786 -7.294 -5.751 1.00 0.00 N ATOM 0 H HIS A 17 -2.554 -4.902 -7.783 1.00 0.00 H new ATOM 0 HA HIS A 17 0.235 -4.536 -6.753 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.281 -6.813 -6.979 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.414 -6.775 -8.501 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.480 -9.114 -7.013 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.947 -5.276 -6.082 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.737 -9.441 -5.862 1.00 0.00 H new ATOM 265 N LYS A 18 -0.836 -4.563 -9.881 1.00 0.00 N ATOM 266 CA LYS A 18 -0.616 -3.925 -11.170 1.00 0.00 C ATOM 267 C LYS A 18 -1.077 -2.474 -11.123 1.00 0.00 C ATOM 268 O LYS A 18 -0.286 -1.580 -11.400 1.00 0.00 O ATOM 269 CB LYS A 18 -1.294 -4.678 -12.318 1.00 0.00 C ATOM 270 CG LYS A 18 -0.361 -5.754 -12.880 1.00 0.00 C ATOM 271 CD LYS A 18 -1.021 -6.388 -14.106 1.00 0.00 C ATOM 272 CE LYS A 18 -0.178 -7.552 -14.644 1.00 0.00 C ATOM 273 NZ LYS A 18 -1.000 -8.478 -15.445 1.00 0.00 N ATOM 0 H LYS A 18 -1.573 -5.268 -9.876 1.00 0.00 H new ATOM 0 HA LYS A 18 0.455 -3.952 -11.370 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.217 -5.138 -11.964 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.569 -3.978 -13.107 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.599 -5.316 -13.153 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.162 -6.513 -12.124 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -2.016 -6.746 -13.843 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -1.148 -5.636 -14.885 1.00 0.00 H new ATOM 0 HE2 LYS A 18 0.637 -7.163 -15.255 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.276 -8.091 -13.812 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -0.380 -9.079 -16.025 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -1.567 -9.076 -14.811 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.633 -7.933 -16.065 1.00 0.00 H new ATOM 287 N ALA A 19 -2.341 -2.227 -10.771 1.00 0.00 N ATOM 288 CA ALA A 19 -2.878 -0.870 -10.815 1.00 0.00 C ATOM 289 C ALA A 19 -2.080 0.094 -9.926 1.00 0.00 C ATOM 290 O ALA A 19 -1.988 1.275 -10.249 1.00 0.00 O ATOM 291 CB ALA A 19 -4.378 -0.861 -10.520 1.00 0.00 C ATOM 0 H ALA A 19 -3.001 -2.939 -10.457 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.759 -0.495 -11.832 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.750 0.163 -10.560 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.899 -1.466 -11.263 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.556 -1.274 -9.527 1.00 0.00 H new ATOM 297 N HIS A 20 -1.439 -0.403 -8.858 1.00 0.00 N ATOM 298 CA HIS A 20 -0.430 0.394 -8.169 1.00 0.00 C ATOM 299 C HIS A 20 0.834 0.486 -9.043 1.00 0.00 C ATOM 300 O HIS A 20 1.257 1.593 -9.382 1.00 0.00 O ATOM 301 CB HIS A 20 -0.180 -0.112 -6.731 1.00 0.00 C ATOM 302 CG HIS A 20 -0.957 0.649 -5.669 1.00 0.00 C ATOM 303 ND1 HIS A 20 -2.313 0.870 -5.685 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.449 1.360 -4.601 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.608 1.666 -4.658 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.512 2.015 -3.955 1.00 0.00 N ATOM 0 H HIS A 20 -1.600 -1.330 -8.465 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.794 1.412 -8.032 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.446 -1.168 -6.676 1.00 0.00 H new ATOM 0 HB3 HIS A 20 0.885 -0.040 -6.510 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.976 0.492 -6.362 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.590 1.406 -4.310 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.609 1.993 -4.417 1.00 0.00 H new ATOM 314 N ALA A 21 1.448 -0.642 -9.428 1.00 0.00 N ATOM 315 CA ALA A 21 2.652 -0.665 -10.268 1.00 0.00 C ATOM 316 C ALA A 21 2.622 0.341 -11.430 1.00 0.00 C ATOM 317 O ALA A 21 3.637 0.978 -11.694 1.00 0.00 O ATOM 318 CB ALA A 21 2.941 -2.075 -10.787 1.00 0.00 C ATOM 0 H ALA A 21 1.120 -1.571 -9.163 1.00 0.00 H new ATOM 0 HA ALA A 21 3.465 -0.351 -9.614 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.838 -2.058 -11.405 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.094 -2.749 -9.944 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.097 -2.424 -11.382 1.00 0.00 H new ATOM 324 N GLU A 22 1.472 0.510 -12.088 1.00 0.00 N ATOM 325 CA GLU A 22 1.236 1.482 -13.158 1.00 0.00 C ATOM 326 C GLU A 22 1.747 2.887 -12.841 1.00 0.00 C ATOM 327 O GLU A 22 2.083 3.651 -13.749 1.00 0.00 O ATOM 328 CB GLU A 22 -0.271 1.574 -13.417 1.00 0.00 C ATOM 329 CG GLU A 22 -0.783 0.297 -14.083 1.00 0.00 C ATOM 330 CD GLU A 22 -0.422 0.223 -15.562 1.00 0.00 C ATOM 331 OE1 GLU A 22 -0.603 1.257 -16.241 1.00 0.00 O ATOM 332 OE2 GLU A 22 0.028 -0.863 -15.983 1.00 0.00 O ATOM 0 H GLU A 22 0.645 -0.051 -11.881 1.00 0.00 H new ATOM 0 HA GLU A 22 1.788 1.125 -14.027 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.798 1.736 -12.476 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.484 2.433 -14.054 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.368 -0.569 -13.568 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.866 0.244 -13.974 1.00 0.00 H new ATOM 339 N LYS A 23 1.704 3.300 -11.576 1.00 0.00 N ATOM 340 CA LYS A 23 2.279 4.559 -11.125 1.00 0.00 C ATOM 341 C LYS A 23 3.572 4.290 -10.355 1.00 0.00 C ATOM 342 O LYS A 23 4.522 5.061 -10.468 1.00 0.00 O ATOM 343 CB LYS A 23 1.250 5.335 -10.292 1.00 0.00 C ATOM 344 CG LYS A 23 -0.048 5.673 -11.050 1.00 0.00 C ATOM 345 CD LYS A 23 -0.029 7.001 -11.826 1.00 0.00 C ATOM 346 CE LYS A 23 0.937 7.100 -13.019 1.00 0.00 C ATOM 347 NZ LYS A 23 0.798 5.986 -13.984 1.00 0.00 N ATOM 0 H LYS A 23 1.264 2.762 -10.830 1.00 0.00 H new ATOM 0 HA LYS A 23 2.535 5.182 -11.982 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.999 4.750 -9.407 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.706 6.262 -9.943 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -0.261 4.865 -11.750 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.870 5.701 -10.335 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.038 7.195 -12.190 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.216 7.799 -11.125 1.00 0.00 H new ATOM 0 HE2 LYS A 23 0.766 8.043 -13.538 1.00 0.00 H new ATOM 0 HE3 LYS A 23 1.961 7.122 -12.646 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 0.847 6.359 -14.954 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 1.567 5.302 -13.837 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.117 5.514 -13.840 1.00 0.00 H new ATOM 361 N LEU A 24 3.604 3.217 -9.564 1.00 0.00 N ATOM 362 CA LEU A 24 4.699 2.935 -8.659 1.00 0.00 C ATOM 363 C LEU A 24 5.965 2.400 -9.335 1.00 0.00 C ATOM 364 O LEU A 24 7.042 2.950 -9.124 1.00 0.00 O ATOM 365 CB LEU A 24 4.201 1.949 -7.601 1.00 0.00 C ATOM 366 CG LEU A 24 3.388 2.657 -6.516 1.00 0.00 C ATOM 367 CD1 LEU A 24 1.932 2.938 -6.864 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.361 1.759 -5.286 1.00 0.00 C ATOM 0 H LEU A 24 2.861 2.519 -9.539 1.00 0.00 H new ATOM 0 HA LEU A 24 5.002 3.883 -8.215 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.588 1.183 -8.076 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.051 1.440 -7.147 1.00 0.00 H new ATOM 0 HG LEU A 24 3.878 3.620 -6.371 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.449 3.442 -6.027 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.885 3.575 -7.747 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.419 1.998 -7.067 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.786 2.242 -4.496 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.898 0.806 -5.541 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.380 1.586 -4.940 1.00 0.00 H new ATOM 380 N GLY A 25 5.859 1.290 -10.066 1.00 0.00 N ATOM 381 CA GLY A 25 6.995 0.419 -10.349 1.00 0.00 C ATOM 382 C GLY A 25 7.219 -0.560 -9.190 1.00 0.00 C ATOM 383 O GLY A 25 6.945 -0.239 -8.032 1.00 0.00 O ATOM 0 H GLY A 25 4.982 0.971 -10.478 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.817 -0.134 -11.271 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.892 1.019 -10.505 1.00 0.00 H new ATOM 387 N CYS A 26 7.668 -1.783 -9.493 1.00 0.00 N ATOM 388 CA CYS A 26 7.896 -2.836 -8.501 1.00 0.00 C ATOM 389 C CYS A 26 8.887 -2.344 -7.443 1.00 0.00 C ATOM 390 O CYS A 26 8.670 -2.481 -6.237 1.00 0.00 O ATOM 391 CB CYS A 26 8.425 -4.099 -9.155 1.00 0.00 C ATOM 392 SG CYS A 26 7.566 -4.613 -10.675 1.00 0.00 S ATOM 0 H CYS A 26 7.886 -2.072 -10.447 1.00 0.00 H new ATOM 0 HA CYS A 26 6.943 -3.072 -8.028 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.480 -3.953 -9.386 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.367 -4.913 -8.433 1.00 0.00 H new ATOM 397 N ASP A 27 9.963 -1.740 -7.943 1.00 0.00 N ATOM 398 CA ASP A 27 11.077 -1.124 -7.244 1.00 0.00 C ATOM 399 C ASP A 27 10.639 -0.094 -6.200 1.00 0.00 C ATOM 400 O ASP A 27 11.393 0.201 -5.275 1.00 0.00 O ATOM 401 CB ASP A 27 11.985 -0.472 -8.298 1.00 0.00 C ATOM 402 CG ASP A 27 11.217 0.487 -9.203 1.00 0.00 C ATOM 403 OD1 ASP A 27 10.321 -0.026 -9.916 1.00 0.00 O ATOM 404 OD2 ASP A 27 11.530 1.693 -9.162 1.00 0.00 O ATOM 0 H ASP A 27 10.083 -1.665 -8.953 1.00 0.00 H new ATOM 0 HA ASP A 27 11.607 -1.896 -6.687 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.790 0.068 -7.799 1.00 0.00 H new ATOM 0 HB3 ASP A 27 12.450 -1.248 -8.905 1.00 0.00 H new ATOM 409 N ALA A 28 9.434 0.469 -6.324 1.00 0.00 N ATOM 410 CA ALA A 28 8.936 1.400 -5.323 1.00 0.00 C ATOM 411 C ALA A 28 8.647 0.699 -3.994 1.00 0.00 C ATOM 412 O ALA A 28 8.757 1.326 -2.943 1.00 0.00 O ATOM 413 CB ALA A 28 7.672 2.078 -5.837 1.00 0.00 C ATOM 0 H ALA A 28 8.796 0.296 -7.100 1.00 0.00 H new ATOM 0 HA ALA A 28 9.709 2.147 -5.144 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.301 2.775 -5.085 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.898 2.621 -6.755 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.911 1.324 -6.039 1.00 0.00 H new ATOM 419 N CYS A 29 8.217 -0.567 -4.044 1.00 0.00 N ATOM 420 CA CYS A 29 7.782 -1.314 -2.866 1.00 0.00 C ATOM 421 C CYS A 29 8.794 -2.409 -2.524 1.00 0.00 C ATOM 422 O CYS A 29 9.101 -2.627 -1.353 1.00 0.00 O ATOM 423 CB CYS A 29 6.414 -1.905 -3.094 1.00 0.00 C ATOM 424 SG CYS A 29 5.122 -0.625 -3.209 1.00 0.00 S ATOM 0 H CYS A 29 8.162 -1.102 -4.910 1.00 0.00 H new ATOM 0 HA CYS A 29 7.722 -0.627 -2.021 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.423 -2.494 -4.011 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.175 -2.588 -2.279 1.00 0.00 H new ATOM 429 N HIS A 30 9.285 -3.120 -3.539 1.00 0.00 N ATOM 430 CA HIS A 30 10.242 -4.203 -3.414 1.00 0.00 C ATOM 431 C HIS A 30 11.646 -3.721 -3.776 1.00 0.00 C ATOM 432 O HIS A 30 11.808 -2.663 -4.374 1.00 0.00 O ATOM 433 CB HIS A 30 9.822 -5.301 -4.388 1.00 0.00 C ATOM 434 CG HIS A 30 8.481 -5.910 -4.081 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.226 -6.861 -3.119 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.332 -5.728 -4.803 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.954 -7.256 -3.276 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.367 -6.598 -4.290 1.00 0.00 N ATOM 0 H HIS A 30 9.012 -2.945 -4.506 1.00 0.00 H new ATOM 0 HA HIS A 30 10.259 -4.569 -2.387 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.800 -4.889 -5.397 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.577 -6.087 -4.381 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.883 -7.202 -2.417 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.196 -5.037 -5.621 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.466 -8.004 -2.668 1.00 0.00 H new ATOM 446 N GLU A 31 12.659 -4.540 -3.487 1.00 0.00 N ATOM 447 CA GLU A 31 14.015 -4.368 -3.972 1.00 0.00 C ATOM 448 C GLU A 31 14.665 -5.749 -4.004 1.00 0.00 C ATOM 449 O GLU A 31 14.236 -6.642 -3.273 1.00 0.00 O ATOM 450 CB GLU A 31 14.790 -3.390 -3.077 1.00 0.00 C ATOM 451 CG GLU A 31 14.767 -3.780 -1.591 1.00 0.00 C ATOM 452 CD GLU A 31 15.722 -2.918 -0.775 1.00 0.00 C ATOM 453 OE1 GLU A 31 16.914 -2.895 -1.148 1.00 0.00 O ATOM 454 OE2 GLU A 31 15.246 -2.308 0.206 1.00 0.00 O ATOM 0 H GLU A 31 12.548 -5.361 -2.892 1.00 0.00 H new ATOM 0 HA GLU A 31 14.020 -3.937 -4.973 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.825 -3.339 -3.416 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.368 -2.392 -3.190 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.755 -3.673 -1.201 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.041 -4.830 -1.485 1.00 0.00 H new ATOM 461 N GLY A 32 15.677 -5.932 -4.858 1.00 0.00 N ATOM 462 CA GLY A 32 16.528 -7.118 -4.899 1.00 0.00 C ATOM 463 C GLY A 32 15.828 -8.360 -5.457 1.00 0.00 C ATOM 464 O GLY A 32 16.269 -8.945 -6.445 1.00 0.00 O ATOM 0 H GLY A 32 15.931 -5.236 -5.559 1.00 0.00 H new ATOM 0 HA2 GLY A 32 17.406 -6.903 -5.508 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.883 -7.334 -3.891 1.00 0.00 H new ATOM 468 N THR A 33 14.760 -8.809 -4.804 1.00 0.00 N ATOM 469 CA THR A 33 13.965 -9.966 -5.178 1.00 0.00 C ATOM 470 C THR A 33 12.566 -9.712 -4.612 1.00 0.00 C ATOM 471 O THR A 33 12.427 -9.652 -3.390 1.00 0.00 O ATOM 472 CB THR A 33 14.610 -11.230 -4.584 1.00 0.00 C ATOM 473 OG1 THR A 33 15.890 -11.428 -5.152 1.00 0.00 O ATOM 474 CG2 THR A 33 13.781 -12.491 -4.848 1.00 0.00 C ATOM 0 H THR A 33 14.412 -8.352 -3.961 1.00 0.00 H new ATOM 0 HA THR A 33 13.909 -10.116 -6.256 1.00 0.00 H new ATOM 0 HB THR A 33 14.672 -11.071 -3.507 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.297 -12.233 -4.769 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.281 -13.354 -4.408 1.00 0.00 H new ATOM 0 HG22 THR A 33 12.793 -12.377 -4.401 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.678 -12.640 -5.923 1.00 0.00 H new ATOM 482 N PRO A 34 11.534 -9.517 -5.449 1.00 0.00 N ATOM 483 CA PRO A 34 10.224 -9.111 -4.979 1.00 0.00 C ATOM 484 C PRO A 34 9.486 -10.317 -4.401 1.00 0.00 C ATOM 485 O PRO A 34 8.523 -10.808 -4.980 1.00 0.00 O ATOM 486 CB PRO A 34 9.537 -8.502 -6.204 1.00 0.00 C ATOM 487 CG PRO A 34 10.114 -9.323 -7.356 1.00 0.00 C ATOM 488 CD PRO A 34 11.553 -9.585 -6.903 1.00 0.00 C ATOM 0 HA PRO A 34 10.255 -8.382 -4.169 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.452 -8.592 -6.146 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.764 -7.441 -6.310 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.563 -10.251 -7.506 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.080 -8.776 -8.298 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.898 -10.561 -7.244 1.00 0.00 H new ATOM 0 HD3 PRO A 34 12.234 -8.843 -7.320 1.00 0.00 H new ATOM 496 N ALA A 35 9.947 -10.806 -3.250 1.00 0.00 N ATOM 497 CA ALA A 35 9.249 -11.830 -2.490 1.00 0.00 C ATOM 498 C ALA A 35 8.095 -11.192 -1.711 1.00 0.00 C ATOM 499 O ALA A 35 7.903 -9.976 -1.742 1.00 0.00 O ATOM 500 CB ALA A 35 10.243 -12.529 -1.559 1.00 0.00 C ATOM 0 H ALA A 35 10.820 -10.498 -2.821 1.00 0.00 H new ATOM 0 HA ALA A 35 8.825 -12.579 -3.159 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.726 -13.298 -0.986 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.035 -12.988 -2.151 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.677 -11.799 -0.876 1.00 0.00 H new ATOM 506 N LYS A 36 7.325 -12.015 -0.992 1.00 0.00 N ATOM 507 CA LYS A 36 6.254 -11.505 -0.153 1.00 0.00 C ATOM 508 C LYS A 36 6.817 -10.591 0.941 1.00 0.00 C ATOM 509 O LYS A 36 7.593 -11.030 1.786 1.00 0.00 O ATOM 510 CB LYS A 36 5.359 -12.642 0.372 1.00 0.00 C ATOM 511 CG LYS A 36 6.036 -13.585 1.379 1.00 0.00 C ATOM 512 CD LYS A 36 5.669 -13.267 2.841 1.00 0.00 C ATOM 513 CE LYS A 36 4.230 -13.628 3.247 1.00 0.00 C ATOM 514 NZ LYS A 36 3.982 -15.085 3.243 1.00 0.00 N ATOM 0 H LYS A 36 7.428 -13.030 -0.979 1.00 0.00 H new ATOM 0 HA LYS A 36 5.593 -10.882 -0.756 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.478 -12.204 0.842 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.009 -13.230 -0.476 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.752 -14.613 1.154 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.117 -13.520 1.259 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.359 -13.799 3.496 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.822 -12.202 3.014 1.00 0.00 H new ATOM 0 HE2 LYS A 36 4.028 -13.232 4.242 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.532 -13.143 2.564 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.008 -15.272 3.556 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.114 -15.457 2.281 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.650 -15.553 3.889 1.00 0.00 H new ATOM 528 N ILE A 37 6.414 -9.319 0.922 1.00 0.00 N ATOM 529 CA ILE A 37 6.571 -8.422 2.059 1.00 0.00 C ATOM 530 C ILE A 37 5.651 -8.942 3.182 1.00 0.00 C ATOM 531 O ILE A 37 4.828 -9.829 2.950 1.00 0.00 O ATOM 532 CB ILE A 37 6.281 -6.975 1.591 1.00 0.00 C ATOM 533 CG1 ILE A 37 7.327 -6.552 0.536 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.264 -5.962 2.746 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.950 -5.275 -0.224 1.00 0.00 C ATOM 0 H ILE A 37 5.969 -8.885 0.113 1.00 0.00 H new ATOM 0 HA ILE A 37 7.584 -8.401 2.462 1.00 0.00 H new ATOM 0 HB ILE A 37 5.281 -6.973 1.156 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.287 -6.401 1.029 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.459 -7.364 -0.178 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.056 -4.967 2.354 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.490 -6.239 3.462 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.234 -5.960 3.243 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.730 -5.039 -0.948 1.00 0.00 H new ATOM 0 HD12 ILE A 37 6.005 -5.428 -0.746 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.846 -4.450 0.480 1.00 0.00 H new ATOM 547 N ALA A 38 5.828 -8.448 4.411 1.00 0.00 N ATOM 548 CA ALA A 38 5.013 -8.817 5.562 1.00 0.00 C ATOM 549 C ALA A 38 4.176 -7.616 6.005 1.00 0.00 C ATOM 550 O ALA A 38 4.548 -6.916 6.950 1.00 0.00 O ATOM 551 CB ALA A 38 5.932 -9.311 6.684 1.00 0.00 C ATOM 0 H ALA A 38 6.556 -7.769 4.633 1.00 0.00 H new ATOM 0 HA ALA A 38 4.326 -9.622 5.301 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.332 -9.590 7.550 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.495 -10.178 6.338 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.625 -8.517 6.963 1.00 0.00 H new ATOM 557 N ILE A 39 3.053 -7.350 5.334 1.00 0.00 N ATOM 558 CA ILE A 39 2.123 -6.334 5.802 1.00 0.00 C ATOM 559 C ILE A 39 1.405 -6.815 7.066 1.00 0.00 C ATOM 560 O ILE A 39 0.844 -7.907 7.097 1.00 0.00 O ATOM 561 CB ILE A 39 1.152 -5.938 4.682 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.894 -5.119 3.610 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.085 -5.186 5.174 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.206 -3.668 4.000 1.00 0.00 C ATOM 0 H ILE A 39 2.772 -7.821 4.474 1.00 0.00 H new ATOM 0 HA ILE A 39 2.675 -5.434 6.072 1.00 0.00 H new ATOM 0 HB ILE A 39 0.781 -6.868 4.250 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.830 -5.624 3.372 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.295 -5.113 2.700 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.723 -4.940 4.325 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.638 -5.813 5.874 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.223 -4.268 5.674 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.729 -3.175 3.180 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.276 -3.139 4.207 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.835 -3.658 4.890 1.00 0.00 H new ATOM 576 N ASP A 40 1.427 -5.969 8.097 1.00 0.00 N ATOM 577 CA ASP A 40 0.634 -6.056 9.312 1.00 0.00 C ATOM 578 C ASP A 40 0.322 -4.609 9.709 1.00 0.00 C ATOM 579 O ASP A 40 0.899 -3.676 9.132 1.00 0.00 O ATOM 580 CB ASP A 40 1.443 -6.806 10.388 1.00 0.00 C ATOM 581 CG ASP A 40 0.813 -6.792 11.779 1.00 0.00 C ATOM 582 OD1 ASP A 40 -0.436 -6.776 11.841 1.00 0.00 O ATOM 583 OD2 ASP A 40 1.587 -6.738 12.759 1.00 0.00 O ATOM 0 H ASP A 40 2.041 -5.154 8.100 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.295 -6.611 9.182 1.00 0.00 H new ATOM 0 HB2 ASP A 40 1.572 -7.841 10.072 1.00 0.00 H new ATOM 0 HB3 ASP A 40 2.438 -6.365 10.449 1.00 0.00 H new ATOM 588 N LYS A 41 -0.540 -4.409 10.708 1.00 0.00 N ATOM 589 CA LYS A 41 -0.735 -3.158 11.430 1.00 0.00 C ATOM 590 C LYS A 41 0.532 -2.860 12.254 1.00 0.00 C ATOM 591 O LYS A 41 0.503 -2.772 13.482 1.00 0.00 O ATOM 592 CB LYS A 41 -1.981 -3.306 12.319 1.00 0.00 C ATOM 593 CG LYS A 41 -2.395 -1.989 12.994 1.00 0.00 C ATOM 594 CD LYS A 41 -2.920 -2.286 14.404 1.00 0.00 C ATOM 595 CE LYS A 41 -3.324 -0.994 15.128 1.00 0.00 C ATOM 596 NZ LYS A 41 -3.686 -1.247 16.539 1.00 0.00 N ATOM 0 H LYS A 41 -1.149 -5.153 11.049 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.896 -2.321 10.751 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -2.810 -3.675 11.715 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.787 -4.056 13.086 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.544 -1.310 13.046 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.165 -1.491 12.404 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.778 -2.955 14.342 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.153 -2.804 14.979 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.501 -0.281 15.086 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -4.168 -0.537 14.612 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -3.953 -0.351 16.995 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -4.488 -1.908 16.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -2.872 -1.660 17.038 1.00 0.00 H new ATOM 610 N LYS A 42 1.651 -2.700 11.552 1.00 0.00 N ATOM 611 CA LYS A 42 2.996 -2.604 12.084 1.00 0.00 C ATOM 612 C LYS A 42 3.831 -1.971 10.978 1.00 0.00 C ATOM 613 O LYS A 42 4.289 -0.838 11.108 1.00 0.00 O ATOM 614 CB LYS A 42 3.493 -4.013 12.457 1.00 0.00 C ATOM 615 CG LYS A 42 4.753 -3.998 13.333 1.00 0.00 C ATOM 616 CD LYS A 42 4.489 -4.712 14.666 1.00 0.00 C ATOM 617 CE LYS A 42 3.500 -3.926 15.543 1.00 0.00 C ATOM 618 NZ LYS A 42 3.064 -4.717 16.710 1.00 0.00 N ATOM 0 H LYS A 42 1.635 -2.630 10.535 1.00 0.00 H new ATOM 0 HA LYS A 42 3.057 -2.001 12.990 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.699 -4.544 12.983 1.00 0.00 H new ATOM 0 HB3 LYS A 42 3.700 -4.572 11.544 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.574 -4.487 12.808 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.061 -2.969 13.519 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.092 -5.709 14.473 1.00 0.00 H new ATOM 0 HD3 LYS A 42 5.429 -4.841 15.203 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.968 -3.002 15.883 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.631 -3.643 14.949 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 2.398 -4.157 17.280 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 2.595 -5.586 16.385 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 3.891 -4.966 17.289 1.00 0.00 H new ATOM 632 N SER A 43 3.952 -2.691 9.860 1.00 0.00 N ATOM 633 CA SER A 43 4.541 -2.226 8.624 1.00 0.00 C ATOM 634 C SER A 43 3.608 -1.218 7.970 1.00 0.00 C ATOM 635 O SER A 43 4.017 -0.083 7.749 1.00 0.00 O ATOM 636 CB SER A 43 4.771 -3.438 7.717 1.00 0.00 C ATOM 637 OG SER A 43 3.838 -4.459 8.045 1.00 0.00 O ATOM 0 H SER A 43 3.624 -3.655 9.800 1.00 0.00 H new ATOM 0 HA SER A 43 5.495 -1.732 8.808 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.659 -3.150 6.672 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.789 -3.808 7.838 1.00 0.00 H new ATOM 0 HG SER A 43 4.140 -5.311 7.667 1.00 0.00 H new ATOM 643 N ALA A 44 2.364 -1.629 7.675 1.00 0.00 N ATOM 644 CA ALA A 44 1.367 -0.835 6.949 1.00 0.00 C ATOM 645 C ALA A 44 1.357 0.622 7.415 1.00 0.00 C ATOM 646 O ALA A 44 1.371 1.574 6.640 1.00 0.00 O ATOM 647 CB ALA A 44 -0.021 -1.432 7.174 1.00 0.00 C ATOM 0 H ALA A 44 2.017 -2.550 7.944 1.00 0.00 H new ATOM 0 HA ALA A 44 1.630 -0.858 5.891 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.762 -0.842 6.635 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.039 -2.459 6.809 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.253 -1.421 8.239 1.00 0.00 H new ATOM 653 N HIS A 45 1.332 0.755 8.735 1.00 0.00 N ATOM 654 CA HIS A 45 1.143 1.990 9.474 1.00 0.00 C ATOM 655 C HIS A 45 2.450 2.748 9.699 1.00 0.00 C ATOM 656 O HIS A 45 2.507 3.688 10.497 1.00 0.00 O ATOM 657 CB HIS A 45 0.499 1.613 10.804 1.00 0.00 C ATOM 658 CG HIS A 45 -0.969 1.300 10.696 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.843 1.426 11.744 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.704 1.060 9.558 1.00 0.00 C ATOM 661 CE1 HIS A 45 -3.076 1.268 11.249 1.00 0.00 C ATOM 662 NE2 HIS A 45 -3.050 1.039 9.923 1.00 0.00 N ATOM 0 H HIS A 45 1.451 -0.048 9.353 1.00 0.00 H new ATOM 0 HA HIS A 45 0.509 2.667 8.900 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.017 0.747 11.216 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.636 2.432 11.510 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.599 1.606 12.718 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.310 0.914 8.563 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.979 1.318 11.839 1.00 0.00 H new ATOM 670 N LYS A 46 3.508 2.322 9.030 1.00 0.00 N ATOM 671 CA LYS A 46 4.768 3.004 8.893 1.00 0.00 C ATOM 672 C LYS A 46 4.861 3.463 7.432 1.00 0.00 C ATOM 673 O LYS A 46 3.847 3.686 6.768 1.00 0.00 O ATOM 674 CB LYS A 46 5.861 1.999 9.323 1.00 0.00 C ATOM 675 CG LYS A 46 6.695 2.487 10.509 1.00 0.00 C ATOM 676 CD LYS A 46 5.895 2.504 11.824 1.00 0.00 C ATOM 677 CE LYS A 46 5.454 3.913 12.263 1.00 0.00 C ATOM 678 NZ LYS A 46 4.045 3.944 12.701 1.00 0.00 N ATOM 0 H LYS A 46 3.501 1.429 8.538 1.00 0.00 H new ATOM 0 HA LYS A 46 4.884 3.891 9.516 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.391 1.050 9.583 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.521 1.806 8.477 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.567 1.843 10.626 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.066 3.490 10.300 1.00 0.00 H new ATOM 0 HD2 LYS A 46 5.012 1.876 11.710 1.00 0.00 H new ATOM 0 HD3 LYS A 46 6.502 2.060 12.614 1.00 0.00 H new ATOM 0 HE2 LYS A 46 6.093 4.255 13.077 1.00 0.00 H new ATOM 0 HE3 LYS A 46 5.591 4.609 11.436 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 3.866 4.819 13.233 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 3.422 3.911 11.869 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 3.853 3.123 13.310 1.00 0.00 H new ATOM 692 N ASP A 47 6.089 3.589 6.947 1.00 0.00 N ATOM 693 CA ASP A 47 6.515 3.868 5.591 1.00 0.00 C ATOM 694 C ASP A 47 5.675 3.113 4.564 1.00 0.00 C ATOM 695 O ASP A 47 5.327 3.681 3.532 1.00 0.00 O ATOM 696 CB ASP A 47 8.003 3.503 5.474 1.00 0.00 C ATOM 697 CG ASP A 47 8.846 4.152 6.569 1.00 0.00 C ATOM 698 OD1 ASP A 47 8.592 3.795 7.745 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.694 4.998 6.222 1.00 0.00 O ATOM 0 H ASP A 47 6.894 3.486 7.565 1.00 0.00 H new ATOM 0 HA ASP A 47 6.373 4.927 5.377 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.114 2.420 5.526 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.376 3.815 4.498 1.00 0.00 H new ATOM 704 N ALA A 48 5.359 1.842 4.852 1.00 0.00 N ATOM 705 CA ALA A 48 4.605 0.968 3.966 1.00 0.00 C ATOM 706 C ALA A 48 3.434 1.678 3.286 1.00 0.00 C ATOM 707 O ALA A 48 3.418 1.732 2.055 1.00 0.00 O ATOM 708 CB ALA A 48 4.104 -0.243 4.746 1.00 0.00 C ATOM 0 H ALA A 48 5.630 1.392 5.726 1.00 0.00 H new ATOM 0 HA ALA A 48 5.282 0.650 3.173 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.540 -0.896 4.081 1.00 0.00 H new ATOM 0 HB2 ALA A 48 4.954 -0.789 5.156 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.460 0.090 5.560 1.00 0.00 H new ATOM 714 N CYS A 49 2.451 2.176 4.058 1.00 0.00 N ATOM 715 CA CYS A 49 1.249 2.774 3.490 1.00 0.00 C ATOM 716 C CYS A 49 1.131 4.280 3.810 1.00 0.00 C ATOM 717 O CYS A 49 1.092 5.076 2.877 1.00 0.00 O ATOM 718 CB CYS A 49 -0.008 1.970 3.772 1.00 0.00 C ATOM 719 SG CYS A 49 0.043 0.159 3.488 1.00 0.00 S ATOM 0 H CYS A 49 2.474 2.172 5.078 1.00 0.00 H new ATOM 0 HA CYS A 49 1.359 2.725 2.407 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.284 2.137 4.813 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.811 2.381 3.160 1.00 0.00 H new ATOM 724 N LYS A 50 1.092 4.741 5.076 1.00 0.00 N ATOM 725 CA LYS A 50 0.971 6.178 5.392 1.00 0.00 C ATOM 726 C LYS A 50 2.162 7.093 4.994 1.00 0.00 C ATOM 727 O LYS A 50 2.366 8.131 5.636 1.00 0.00 O ATOM 728 CB LYS A 50 0.652 6.342 6.894 1.00 0.00 C ATOM 729 CG LYS A 50 -0.773 5.905 7.263 1.00 0.00 C ATOM 730 CD LYS A 50 -1.484 6.955 8.139 1.00 0.00 C ATOM 731 CE LYS A 50 -1.910 8.203 7.336 1.00 0.00 C ATOM 732 NZ LYS A 50 -2.503 9.260 8.185 1.00 0.00 N ATOM 0 H LYS A 50 1.143 4.138 5.897 1.00 0.00 H new ATOM 0 HA LYS A 50 0.159 6.530 4.756 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.366 5.759 7.476 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.789 7.386 7.176 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.350 5.740 6.353 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.736 4.954 7.794 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -2.364 6.505 8.599 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.820 7.257 8.949 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.042 8.607 6.815 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -2.631 7.909 6.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -3.010 9.943 7.586 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -3.168 8.831 8.860 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -1.749 9.750 8.707 1.00 0.00 H new ATOM 746 N THR A 51 2.913 6.811 3.923 1.00 0.00 N ATOM 747 CA THR A 51 3.982 7.687 3.437 1.00 0.00 C ATOM 748 C THR A 51 3.785 8.038 1.966 1.00 0.00 C ATOM 749 O THR A 51 3.215 9.094 1.681 1.00 0.00 O ATOM 750 CB THR A 51 5.359 7.139 3.819 1.00 0.00 C ATOM 751 OG1 THR A 51 5.402 7.140 5.232 1.00 0.00 O ATOM 752 CG2 THR A 51 6.515 8.009 3.317 1.00 0.00 C ATOM 0 H THR A 51 2.794 5.964 3.367 1.00 0.00 H new ATOM 0 HA THR A 51 3.928 8.650 3.945 1.00 0.00 H new ATOM 0 HB THR A 51 5.481 6.153 3.370 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.335 7.108 5.531 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.463 7.565 3.621 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.477 8.073 2.230 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.429 9.009 3.743 1.00 0.00 H new ATOM 760 N CYS A 52 4.237 7.190 1.039 1.00 0.00 N ATOM 761 CA CYS A 52 3.907 7.383 -0.365 1.00 0.00 C ATOM 762 C CYS A 52 2.382 7.354 -0.473 1.00 0.00 C ATOM 763 O CYS A 52 1.782 6.434 0.072 1.00 0.00 O ATOM 764 CB CYS A 52 4.507 6.285 -1.195 1.00 0.00 C ATOM 765 SG CYS A 52 3.991 6.560 -2.911 1.00 0.00 S ATOM 0 H CYS A 52 4.822 6.378 1.235 1.00 0.00 H new ATOM 0 HA CYS A 52 4.305 8.330 -0.731 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.594 6.293 -1.115 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.169 5.310 -0.844 1.00 0.00 H new ATOM 770 N HIS A 53 1.787 8.381 -1.094 1.00 0.00 N ATOM 771 CA HIS A 53 0.352 8.686 -1.183 1.00 0.00 C ATOM 772 C HIS A 53 0.178 10.195 -1.313 1.00 0.00 C ATOM 773 O HIS A 53 -0.659 10.662 -2.083 1.00 0.00 O ATOM 774 CB HIS A 53 -0.474 8.170 0.020 1.00 0.00 C ATOM 775 CG HIS A 53 -1.099 6.810 -0.205 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.246 6.311 0.373 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.697 5.905 -1.145 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.523 5.141 -0.239 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.592 4.842 -1.163 1.00 0.00 N ATOM 0 H HIS A 53 2.343 9.078 -1.589 1.00 0.00 H new ATOM 0 HA HIS A 53 -0.031 8.163 -2.059 1.00 0.00 H new ATOM 0 HB2 HIS A 53 0.171 8.122 0.897 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.262 8.889 0.242 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.785 6.745 1.123 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.176 6.000 -1.773 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.381 4.524 -0.016 1.00 0.00 H new ATOM 787 N LYS A 54 0.973 10.950 -0.550 1.00 0.00 N ATOM 788 CA LYS A 54 0.918 12.404 -0.466 1.00 0.00 C ATOM 789 C LYS A 54 1.470 13.016 -1.763 1.00 0.00 C ATOM 790 O LYS A 54 2.538 13.628 -1.757 1.00 0.00 O ATOM 791 CB LYS A 54 1.742 12.840 0.761 1.00 0.00 C ATOM 792 CG LYS A 54 1.235 12.219 2.076 1.00 0.00 C ATOM 793 CD LYS A 54 2.381 12.014 3.080 1.00 0.00 C ATOM 794 CE LYS A 54 1.944 11.032 4.178 1.00 0.00 C ATOM 795 NZ LYS A 54 3.027 10.702 5.129 1.00 0.00 N ATOM 0 H LYS A 54 1.697 10.547 0.045 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.108 12.753 -0.350 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.784 12.559 0.611 1.00 0.00 H new ATOM 0 HB3 LYS A 54 1.714 13.926 0.844 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.476 12.865 2.516 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.757 11.262 1.867 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.262 11.630 2.566 1.00 0.00 H new ATOM 0 HD3 LYS A 54 2.662 12.969 3.524 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.105 11.460 4.727 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.585 10.114 3.713 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.841 9.773 5.558 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.936 10.674 4.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.067 11.426 5.874 1.00 0.00 H new ATOM 809 N SER A 55 0.787 12.804 -2.891 1.00 0.00 N ATOM 810 CA SER A 55 1.289 13.167 -4.206 1.00 0.00 C ATOM 811 C SER A 55 0.147 13.302 -5.215 1.00 0.00 C ATOM 812 O SER A 55 -0.108 14.389 -5.722 1.00 0.00 O ATOM 813 CB SER A 55 2.314 12.124 -4.677 1.00 0.00 C ATOM 814 OG SER A 55 3.337 11.920 -3.720 1.00 0.00 O ATOM 0 H SER A 55 -0.137 12.372 -2.911 1.00 0.00 H new ATOM 0 HA SER A 55 1.780 14.138 -4.135 1.00 0.00 H new ATOM 0 HB2 SER A 55 1.807 11.179 -4.873 1.00 0.00 H new ATOM 0 HB3 SER A 55 2.757 12.450 -5.618 1.00 0.00 H new ATOM 0 HG SER A 55 3.969 11.249 -4.054 1.00 0.00 H new ATOM 820 N ASN A 56 -0.512 12.186 -5.544 1.00 0.00 N ATOM 821 CA ASN A 56 -1.497 12.147 -6.622 1.00 0.00 C ATOM 822 C ASN A 56 -2.774 12.859 -6.188 1.00 0.00 C ATOM 823 O ASN A 56 -3.323 13.685 -6.908 1.00 0.00 O ATOM 824 CB ASN A 56 -1.781 10.689 -6.993 1.00 0.00 C ATOM 825 CG ASN A 56 -2.562 10.574 -8.296 1.00 0.00 C ATOM 826 OD1 ASN A 56 -1.970 10.336 -9.344 1.00 0.00 O ATOM 827 ND2 ASN A 56 -3.882 10.712 -8.247 1.00 0.00 N ATOM 0 H ASN A 56 -0.377 11.292 -5.072 1.00 0.00 H new ATOM 0 HA ASN A 56 -1.105 12.663 -7.499 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -0.839 10.148 -7.086 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -2.344 10.213 -6.190 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -4.436 10.620 -9.098 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -4.341 10.910 -7.358 1.00 0.00 H new ATOM 834 N ASN A 57 -3.224 12.522 -4.979 1.00 0.00 N ATOM 835 CA ASN A 57 -4.186 13.282 -4.196 1.00 0.00 C ATOM 836 C ASN A 57 -3.593 13.295 -2.784 1.00 0.00 C ATOM 837 O ASN A 57 -2.380 13.126 -2.645 1.00 0.00 O ATOM 838 CB ASN A 57 -5.580 12.632 -4.262 1.00 0.00 C ATOM 839 CG ASN A 57 -6.161 12.624 -5.673 1.00 0.00 C ATOM 840 OD1 ASN A 57 -6.526 13.666 -6.203 1.00 0.00 O ATOM 841 ND2 ASN A 57 -6.286 11.446 -6.284 1.00 0.00 N ATOM 0 H ASN A 57 -2.912 11.676 -4.503 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.341 14.296 -4.565 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -5.516 11.608 -3.894 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -6.258 13.168 -3.598 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -6.694 11.396 -7.217 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.973 10.594 -5.818 1.00 0.00 H new ATOM 848 N GLY A 58 -4.415 13.429 -1.737 1.00 0.00 N ATOM 849 CA GLY A 58 -3.943 13.389 -0.358 1.00 0.00 C ATOM 850 C GLY A 58 -4.716 12.398 0.518 1.00 0.00 C ATOM 851 O GLY A 58 -5.272 12.808 1.539 1.00 0.00 O ATOM 0 H GLY A 58 -5.422 13.568 -1.826 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -2.886 13.122 -0.351 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -4.023 14.386 0.075 1.00 0.00 H new ATOM 855 N PRO A 59 -4.712 11.088 0.216 1.00 0.00 N ATOM 856 CA PRO A 59 -5.281 10.063 1.087 1.00 0.00 C ATOM 857 C PRO A 59 -4.344 9.768 2.266 1.00 0.00 C ATOM 858 O PRO A 59 -3.939 8.631 2.506 1.00 0.00 O ATOM 859 CB PRO A 59 -5.495 8.856 0.174 1.00 0.00 C ATOM 860 CG PRO A 59 -4.343 8.974 -0.820 1.00 0.00 C ATOM 861 CD PRO A 59 -4.190 10.484 -1.001 1.00 0.00 C ATOM 0 HA PRO A 59 -6.219 10.368 1.551 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.456 7.918 0.728 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.464 8.892 -0.324 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.430 8.520 -0.434 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.572 8.477 -1.763 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -3.145 10.755 -1.154 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.741 10.830 -1.876 1.00 0.00 H new ATOM 869 N THR A 60 -4.031 10.822 3.020 1.00 0.00 N ATOM 870 CA THR A 60 -3.371 10.790 4.315 1.00 0.00 C ATOM 871 C THR A 60 -4.382 11.037 5.444 1.00 0.00 C ATOM 872 O THR A 60 -4.071 10.763 6.608 1.00 0.00 O ATOM 873 CB THR A 60 -2.215 11.806 4.321 1.00 0.00 C ATOM 874 OG1 THR A 60 -1.365 11.552 5.421 1.00 0.00 O ATOM 875 CG2 THR A 60 -2.683 13.266 4.353 1.00 0.00 C ATOM 0 H THR A 60 -4.246 11.773 2.721 1.00 0.00 H new ATOM 0 HA THR A 60 -2.947 9.802 4.493 1.00 0.00 H new ATOM 0 HB THR A 60 -1.678 11.674 3.382 1.00 0.00 H new ATOM 0 HG1 THR A 60 -1.883 11.147 6.148 1.00 0.00 H new ATOM 0 HG21 THR A 60 -1.816 13.926 4.356 1.00 0.00 H new ATOM 0 HG22 THR A 60 -3.293 13.472 3.473 1.00 0.00 H new ATOM 0 HG23 THR A 60 -3.273 13.439 5.253 1.00 0.00 H new ATOM 883 N LYS A 61 -5.579 11.543 5.099 1.00 0.00 N ATOM 884 CA LYS A 61 -6.699 11.860 5.984 1.00 0.00 C ATOM 885 C LYS A 61 -7.284 10.601 6.646 1.00 0.00 C ATOM 886 O LYS A 61 -8.414 10.194 6.349 1.00 0.00 O ATOM 887 CB LYS A 61 -7.750 12.706 5.253 1.00 0.00 C ATOM 888 CG LYS A 61 -8.121 12.072 3.913 1.00 0.00 C ATOM 889 CD LYS A 61 -9.471 12.539 3.349 1.00 0.00 C ATOM 890 CE LYS A 61 -10.655 12.354 4.311 1.00 0.00 C ATOM 891 NZ LYS A 61 -10.666 11.022 4.958 1.00 0.00 N ATOM 0 H LYS A 61 -5.798 11.754 4.125 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.322 12.470 6.805 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -8.641 12.803 5.874 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.364 13.712 5.090 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.339 12.298 3.188 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.144 10.989 4.030 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -9.395 13.593 3.083 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.676 11.992 2.429 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.617 13.126 5.080 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -11.587 12.495 3.764 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -11.545 10.908 5.502 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -10.611 10.282 4.230 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -9.850 10.940 5.598 1.00 0.00 H new ATOM 905 N CYS A 62 -6.462 10.026 7.525 1.00 0.00 N ATOM 906 CA CYS A 62 -6.503 8.706 8.134 1.00 0.00 C ATOM 907 C CYS A 62 -6.936 7.592 7.180 1.00 0.00 C ATOM 908 O CYS A 62 -6.061 6.876 6.699 1.00 0.00 O ATOM 909 CB CYS A 62 -7.185 8.717 9.477 1.00 0.00 C ATOM 910 SG CYS A 62 -7.439 7.043 10.172 1.00 0.00 S ATOM 0 H CYS A 62 -5.652 10.545 7.865 1.00 0.00 H new ATOM 0 HA CYS A 62 -5.471 8.434 8.354 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.590 9.306 10.175 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -8.150 9.214 9.383 1.00 0.00 H new ATOM 915 N GLY A 63 -8.238 7.436 6.928 1.00 0.00 N ATOM 916 CA GLY A 63 -8.799 6.278 6.241 1.00 0.00 C ATOM 917 C GLY A 63 -8.026 5.942 4.966 1.00 0.00 C ATOM 918 O GLY A 63 -7.295 4.953 4.926 1.00 0.00 O ATOM 0 H GLY A 63 -8.940 8.124 7.201 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -8.787 5.418 6.910 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -9.842 6.474 5.992 1.00 0.00 H new ATOM 922 N GLY A 64 -8.179 6.797 3.948 1.00 0.00 N ATOM 923 CA GLY A 64 -7.457 6.815 2.684 1.00 0.00 C ATOM 924 C GLY A 64 -7.718 5.565 1.852 1.00 0.00 C ATOM 925 O GLY A 64 -8.405 5.601 0.838 1.00 0.00 O ATOM 0 H GLY A 64 -8.865 7.550 3.997 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -7.750 7.696 2.113 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -6.388 6.902 2.880 1.00 0.00 H new ATOM 929 N CYS A 65 -7.127 4.473 2.317 1.00 0.00 N ATOM 930 CA CYS A 65 -7.180 3.126 1.767 1.00 0.00 C ATOM 931 C CYS A 65 -8.216 2.286 2.526 1.00 0.00 C ATOM 932 O CYS A 65 -8.839 1.399 1.945 1.00 0.00 O ATOM 933 CB CYS A 65 -5.794 2.532 1.833 1.00 0.00 C ATOM 934 SG CYS A 65 -5.340 2.310 3.571 1.00 0.00 S ATOM 0 H CYS A 65 -6.551 4.510 3.158 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.498 3.144 0.725 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -5.767 1.576 1.310 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.078 3.187 1.336 1.00 0.00 H new ATOM 939 N HIS A 66 -8.421 2.576 3.816 1.00 0.00 N ATOM 940 CA HIS A 66 -9.521 2.029 4.594 1.00 0.00 C ATOM 941 C HIS A 66 -10.803 2.777 4.241 1.00 0.00 C ATOM 942 O HIS A 66 -10.761 3.966 3.926 1.00 0.00 O ATOM 943 CB HIS A 66 -9.235 2.190 6.086 1.00 0.00 C ATOM 944 CG HIS A 66 -8.109 1.329 6.594 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.185 -0.012 6.890 1.00 0.00 N ATOM 946 CD2 HIS A 66 -6.930 1.793 7.095 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.072 -0.344 7.565 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.278 0.728 7.727 1.00 0.00 N ATOM 0 H HIS A 66 -7.818 3.204 4.348 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.634 0.969 4.365 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -8.999 3.235 6.289 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.140 1.953 6.646 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.949 -0.641 6.642 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -6.563 2.806 7.018 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.846 -1.336 7.928 1.00 0.00 H new ATOM 956 N ILE A 67 -11.937 2.079 4.330 1.00 0.00 N ATOM 957 CA ILE A 67 -13.267 2.585 4.023 1.00 0.00 C ATOM 958 C ILE A 67 -14.192 2.120 5.153 1.00 0.00 C ATOM 959 O ILE A 67 -13.908 1.105 5.792 1.00 0.00 O ATOM 960 CB ILE A 67 -13.708 2.052 2.641 1.00 0.00 C ATOM 961 CG1 ILE A 67 -12.780 2.499 1.491 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.161 2.417 2.303 1.00 0.00 C ATOM 963 CD1 ILE A 67 -12.812 4.003 1.190 1.00 0.00 C ATOM 0 H ILE A 67 -11.949 1.105 4.631 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.294 3.673 3.964 1.00 0.00 H new ATOM 0 HB ILE A 67 -13.634 0.968 2.729 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -11.757 2.213 1.736 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -13.056 1.955 0.587 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.418 2.018 1.322 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -15.827 1.991 3.053 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.271 3.501 2.294 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -12.130 4.224 0.369 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.824 4.297 0.911 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -12.505 4.558 2.076 1.00 0.00 H new ATOM 975 N LYS A 68 -15.285 2.854 5.389 1.00 0.00 N ATOM 976 CA LYS A 68 -16.207 2.640 6.501 1.00 0.00 C ATOM 977 C LYS A 68 -15.502 2.873 7.845 1.00 0.00 C ATOM 978 O LYS A 68 -16.126 2.608 8.901 1.00 0.00 O ATOM 979 CB LYS A 68 -16.905 1.264 6.402 1.00 0.00 C ATOM 980 CG LYS A 68 -18.395 1.331 6.024 1.00 0.00 C ATOM 981 CD LYS A 68 -19.383 1.444 7.202 1.00 0.00 C ATOM 982 CE LYS A 68 -19.514 2.848 7.814 1.00 0.00 C ATOM 983 NZ LYS A 68 -18.718 3.006 9.046 1.00 0.00 N ATOM 984 OXT LYS A 68 -14.353 3.367 7.863 1.00 0.00 O ATOM 0 H LYS A 68 -15.557 3.635 4.792 1.00 0.00 H new ATOM 0 HA LYS A 68 -17.006 3.379 6.439 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -16.382 0.658 5.662 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -16.809 0.752 7.359 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -18.545 2.187 5.366 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -18.645 0.439 5.449 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -20.367 1.120 6.863 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -19.072 0.752 7.984 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -19.196 3.590 7.082 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -20.563 3.048 8.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -18.518 4.014 9.203 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -19.252 2.629 9.855 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -17.822 2.486 8.950 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.586 -6.945 -5.013 1.00 0.00 FE HETATM 1000 CHA HEC A 69 4.034 -9.575 -2.824 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.022 -9.024 -7.307 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.661 -4.297 -7.250 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.617 -4.727 -2.494 1.00 0.00 C HETATM 1004 NA HEC A 69 5.010 -8.928 -5.036 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.673 -9.818 -4.051 1.00 0.00 C HETATM 1006 C2A HEC A 69 5.066 -11.126 -4.517 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.690 -10.967 -5.735 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.600 -9.569 -6.088 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.333 -12.065 -6.552 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.727 -12.441 -3.858 1.00 0.00 C HETATM 1011 CBA HEC A 69 3.232 -12.772 -3.939 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.757 -12.796 -5.388 1.00 0.00 C HETATM 1013 O1A HEC A 69 1.952 -11.909 -5.747 1.00 0.00 O HETATM 1014 O2A HEC A 69 3.226 -13.696 -6.117 1.00 0.00 O HETATM 1015 NB HEC A 69 5.244 -6.698 -6.930 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.810 -7.687 -7.670 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.149 -7.126 -8.957 1.00 0.00 C HETATM 1018 C3B HEC A 69 5.729 -5.809 -8.963 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.162 -5.539 -7.658 1.00 0.00 C HETATM 1020 CMB HEC A 69 6.842 -7.876 -10.070 1.00 0.00 C HETATM 1021 CAB HEC A 69 5.854 -4.813 -10.107 1.00 0.00 C HETATM 1022 CBB HEC A 69 4.928 -5.122 -11.286 1.00 0.00 C HETATM 1023 NC HEC A 69 4.201 -4.885 -4.894 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.283 -4.015 -5.940 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.883 -2.712 -5.454 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.728 -2.819 -4.090 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.835 -4.219 -3.763 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.639 -1.464 -6.270 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.648 -1.681 -3.086 1.00 0.00 C HETATM 1030 CBC HEC A 69 2.329 -0.902 -3.101 1.00 0.00 C HETATM 1031 ND HEC A 69 3.889 -7.120 -3.005 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.590 -6.074 -2.191 1.00 0.00 C HETATM 1033 C2D HEC A 69 3.202 -6.594 -0.902 1.00 0.00 C HETATM 1034 C3D HEC A 69 3.268 -7.974 -0.999 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.736 -8.293 -2.338 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.733 -5.768 0.293 1.00 0.00 C HETATM 1037 CAD HEC A 69 3.056 -8.965 0.131 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.625 -9.071 0.668 1.00 0.00 C HETATM 1039 CGD HEC A 69 1.394 -8.179 1.880 1.00 0.00 C HETATM 1040 O1D HEC A 69 0.400 -7.422 1.834 1.00 0.00 O HETATM 1041 O2D HEC A 69 2.218 -8.258 2.821 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.519 -5.071 0.584 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.836 -5.211 0.021 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 2.509 -6.431 1.128 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.551 -1.194 -6.803 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 2.840 -1.649 -6.988 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.350 -0.648 -5.608 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 7.816 -8.222 -9.724 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.236 -8.733 -10.363 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 6.975 -7.215 -10.927 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 7.132 -12.528 -5.974 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.585 -12.817 -6.804 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.746 -11.643 -7.468 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.923 -8.798 -0.120 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 1.416 -10.106 0.937 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 2.178 -0.462 -4.087 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.504 -1.578 -2.875 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 2.365 -0.111 -2.352 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.163 -6.109 -11.684 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 3.892 -5.104 -10.949 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.069 -4.373 -12.065 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 3.044 -13.740 -3.475 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.661 -12.033 -3.377 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.368 -9.951 -0.213 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 3.714 -8.692 0.956 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.298 -13.239 -4.332 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 5.032 -12.409 -2.812 1.00 0.00 H new HETATM 0 HHD HEC A 69 3.456 -4.018 -1.682 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.562 -3.510 -7.997 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.543 -9.674 -8.010 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.753 -10.433 -2.213 1.00 0.00 H new HETATM 0 H2D HEC A 69 2.115 -9.120 3.275 1.00 0.00 H new HETATM 0 H2A HEC A 69 2.698 -13.758 -6.940 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.535 3.361 -2.458 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -4.045 5.013 -4.143 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.806 1.382 -0.790 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.057 1.993 -0.542 1.00 0.00 C HETATM 1078 CHD HEC A 70 0.882 5.173 -4.248 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.568 3.268 -2.409 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.392 4.040 -3.187 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.745 3.625 -2.902 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.683 2.554 -2.036 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.292 2.356 -1.684 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.859 1.692 -1.636 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.998 4.261 -3.461 1.00 0.00 C HETATM 1086 CBA HEC A 70 -7.347 5.563 -2.736 1.00 0.00 C HETATM 1087 CGA HEC A 70 -8.450 6.334 -3.448 1.00 0.00 C HETATM 1088 O1A HEC A 70 -8.299 7.570 -3.548 1.00 0.00 O HETATM 1089 O2A HEC A 70 -9.416 5.670 -3.881 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.396 1.962 -0.915 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.456 1.279 -0.409 1.00 0.00 C HETATM 1092 C2B HEC A 70 -1.946 0.393 0.620 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.593 0.636 0.764 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.244 1.586 -0.271 1.00 0.00 C HETATM 1095 CMB HEC A 70 -2.766 -0.608 1.390 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.393 -0.063 1.706 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.600 -1.550 1.357 1.00 0.00 C HETATM 1098 NC HEC A 70 0.599 3.502 -2.440 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.410 2.849 -1.571 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.780 3.155 -1.904 1.00 0.00 C HETATM 1101 C3C HEC A 70 2.744 4.115 -2.903 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.348 4.293 -3.262 1.00 0.00 C HETATM 1103 CMC HEC A 70 3.979 2.457 -1.280 1.00 0.00 C HETATM 1104 CAC HEC A 70 3.900 4.866 -3.555 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.283 4.204 -3.577 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.575 4.822 -3.946 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.473 5.381 -4.534 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.949 6.280 -5.557 1.00 0.00 C HETATM 1109 C3D HEC A 70 -2.325 6.244 -5.538 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.722 5.330 -4.488 1.00 0.00 C HETATM 1111 CMD HEC A 70 -0.082 7.075 -6.506 1.00 0.00 C HETATM 1112 CAD HEC A 70 -3.221 6.939 -6.541 1.00 0.00 C HETATM 1113 CBD HEC A 70 -3.266 6.211 -7.889 1.00 0.00 C HETATM 1114 CGD HEC A 70 -3.713 7.139 -9.012 1.00 0.00 C HETATM 1115 O1D HEC A 70 -4.679 7.896 -8.774 1.00 0.00 O HETATM 1116 O2D HEC A 70 -3.063 7.088 -10.079 1.00 0.00 O HETATM 0 HMD3 HEC A 70 0.567 7.739 -5.936 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 0.527 6.394 -7.100 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -0.715 7.666 -7.168 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 3.970 2.613 -0.201 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 3.930 1.389 -1.493 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 4.898 2.868 -1.698 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.557 -0.090 1.933 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.210 -1.324 0.698 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.126 -1.136 2.097 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.616 2.310 -1.154 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.285 1.223 -2.523 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.525 0.920 -0.942 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -2.279 5.809 -8.119 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -3.948 5.363 -7.823 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.614 4.018 -2.555 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.226 3.259 -4.117 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 5.994 4.864 -4.074 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.353 -2.075 1.423 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.991 -1.635 0.343 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 1.308 -1.993 2.057 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -7.662 5.337 -1.717 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -6.457 6.188 -2.664 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -4.230 7.009 -6.135 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -2.868 7.959 -6.694 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -6.860 4.462 -4.523 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -7.830 3.562 -3.374 1.00 0.00 H new HETATM 0 HHD HEC A 70 1.619 5.729 -4.827 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.853 1.613 0.099 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.515 0.669 -0.370 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.850 5.551 -4.644 1.00 0.00 H new HETATM 0 H2D HEC A 70 -3.559 7.550 -10.787 1.00 0.00 H new HETATM 0 H2A HEC A 70 -10.156 6.274 -4.101 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.663 0.855 8.817 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.616 -2.558 9.516 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.660 1.445 11.544 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.480 4.211 8.118 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.229 0.177 5.686 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.458 -0.336 10.287 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.277 -1.692 10.400 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.984 -2.112 11.591 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.531 -0.986 12.165 1.00 0.00 C HETATM 1158 C4A HEC A 71 -6.238 0.131 11.302 1.00 0.00 C HETATM 1159 CMA HEC A 71 -7.277 -0.919 13.477 1.00 0.00 C HETATM 1160 CAA HEC A 71 -6.299 -3.530 12.002 1.00 0.00 C HETATM 1161 CBA HEC A 71 -7.788 -3.799 11.815 1.00 0.00 C HETATM 1162 CGA HEC A 71 -8.175 -5.225 12.156 1.00 0.00 C HETATM 1163 O1A HEC A 71 -7.687 -5.704 13.200 1.00 0.00 O HETATM 1164 O2A HEC A 71 -9.009 -5.772 11.401 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.421 2.533 9.689 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.236 2.545 10.784 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.595 3.925 11.033 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.900 4.703 10.125 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.199 3.800 9.245 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.614 4.420 12.032 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.817 6.218 10.051 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.692 6.780 10.924 1.00 0.00 C HETATM 1173 NC HEC A 71 -3.868 2.002 7.236 1.00 0.00 N HETATM 1174 C1C HEC A 71 -3.952 3.351 7.173 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.529 3.770 5.858 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.293 2.624 5.129 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.407 1.512 6.047 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.685 5.162 5.282 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.532 2.482 3.639 1.00 0.00 C HETATM 1180 CBC HEC A 71 -3.034 3.631 2.753 1.00 0.00 C HETATM 1181 ND HEC A 71 -3.958 -0.869 7.822 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.447 -0.889 6.555 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.189 -2.265 6.212 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.506 -3.030 7.310 1.00 0.00 C HETATM 1185 C4D HEC A 71 -4.048 -2.140 8.311 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.695 -2.766 4.876 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.471 -4.538 7.361 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.694 -5.167 6.694 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.587 -6.681 6.734 1.00 0.00 C HETATM 1190 O1D HEC A 71 -5.259 -7.269 7.608 1.00 0.00 O HETATM 1191 O2D HEC A 71 -3.813 -7.208 5.909 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.409 -2.493 4.099 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.727 -2.316 4.654 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.592 -3.851 4.910 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -4.742 5.427 5.252 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.150 5.877 5.907 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.276 5.186 4.272 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.592 4.002 11.792 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -7.322 4.108 13.035 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.665 5.508 11.991 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -8.156 -1.562 13.429 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -6.625 -1.254 14.284 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -7.589 0.108 13.666 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -5.602 -4.845 7.204 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -4.770 -4.827 5.661 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -3.528 4.557 3.046 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.956 3.741 2.872 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -3.263 3.412 1.710 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.864 6.501 11.964 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.737 6.373 10.593 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.673 7.866 10.838 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -8.358 -3.113 12.442 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -8.063 -3.590 10.781 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.567 -4.896 6.869 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.418 -4.864 8.400 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -5.715 -4.230 11.405 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -6.019 -3.688 13.043 1.00 0.00 H new HETATM 0 HHD HEC A 71 -2.902 -0.044 4.670 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.326 5.281 7.975 1.00 0.00 H new HETATM 0 HHB HEC A 71 -7.354 1.622 12.366 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.542 -3.612 9.784 1.00 0.00 H new HETATM 0 H2D HEC A 71 -4.330 -7.741 5.270 1.00 0.00 H new HETATM 0 H2A HEC A 71 -9.056 -6.729 11.605 1.00 0.00 H new