USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=20 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 NoAdj-H: A 71 HEC H2D : A 71 HEC O2D : A 71 HEC CGD :(short bond) USER MOD Set 1.1: A 36 LYS NZ :NH3+ 135:sc= 0.455 (180deg=-0.593!) USER MOD Set 1.2: A 69 HEC O2D : rot -120:sc= 0.524! USER MOD Set 2.1: A 1 ALA N :NH3+ 158:sc= 2.31 (180deg=1.05) USER MOD Set 2.2: A 69 HEC O2A : rot -130:sc= 0 USER MOD Single : A 5 THR OG1 : rot -77:sc= -0.144 USER MOD Single : A 6 TYR OH : rot 74:sc= 1.08 USER MOD Single : A 8 ASN : amide:sc= -1.44 K(o=-1.4,f=-12!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.0892 X(o=-0.089,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 144:sc= 1.16 (180deg=1.02) USER MOD Single : A 23 LYS NZ :NH3+ -160:sc= 2.37 (180deg=1.57) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 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 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 164:sc= 1.29 (180deg=1.18) USER MOD Single : A 50 LYS NZ :NH3+ -178:sc= 0 (180deg=-0.0122) USER MOD Single : A 51 THR OG1 : rot -68:sc= -0.434 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot -48:sc= 0.733 USER MOD Single : A 56 ASN : amide:sc= -0.189 K(o=-0.19,f=-0.7) USER MOD Single : A 57 ASN : amide:sc= 1.17 K(o=1.2,f=-0.63) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 172:sc= 0 (180deg=-0.0387) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 70 HEC O2A : rot 180:sc= 0 USER MOD Single : A 70 HEC O2D : rot 180:sc= -0.241 USER MOD Single : A 71 HEC O2A : rot 178:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 10.414 4.016 -8.007 1.00 0.00 N ATOM 2 CA ALA A 1 9.346 4.560 -8.869 1.00 0.00 C ATOM 3 C ALA A 1 8.733 3.454 -9.737 1.00 0.00 C ATOM 4 O ALA A 1 8.621 3.608 -10.951 1.00 0.00 O ATOM 5 CB ALA A 1 9.905 5.693 -9.742 1.00 0.00 C ATOM 0 H1 ALA A 1 11.052 4.785 -7.718 1.00 0.00 H new ATOM 0 H2 ALA A 1 9.991 3.581 -7.162 1.00 0.00 H new ATOM 0 H3 ALA A 1 10.953 3.298 -8.533 1.00 0.00 H new ATOM 0 HA ALA A 1 8.556 4.964 -8.236 1.00 0.00 H new ATOM 0 HB1 ALA A 1 9.112 6.090 -10.375 1.00 0.00 H new ATOM 0 HB2 ALA A 1 10.291 6.488 -9.104 1.00 0.00 H new ATOM 0 HB3 ALA A 1 10.710 5.307 -10.368 1.00 0.00 H new ATOM 13 N ASP A 2 8.374 2.323 -9.122 1.00 0.00 N ATOM 14 CA ASP A 2 8.336 1.002 -9.724 1.00 0.00 C ATOM 15 C ASP A 2 8.109 0.015 -8.584 1.00 0.00 C ATOM 16 O ASP A 2 7.904 0.461 -7.459 1.00 0.00 O ATOM 17 CB ASP A 2 9.610 0.699 -10.518 1.00 0.00 C ATOM 18 CG ASP A 2 10.848 0.732 -9.631 1.00 0.00 C ATOM 19 OD1 ASP A 2 11.224 1.855 -9.215 1.00 0.00 O ATOM 20 OD2 ASP A 2 11.369 -0.366 -9.359 1.00 0.00 O ATOM 0 H ASP A 2 8.089 2.312 -8.143 1.00 0.00 H new ATOM 0 HA ASP A 2 7.531 0.929 -10.455 1.00 0.00 H new ATOM 0 HB2 ASP A 2 9.523 -0.282 -10.985 1.00 0.00 H new ATOM 0 HB3 ASP A 2 9.719 1.426 -11.322 1.00 0.00 H new ATOM 25 N VAL A 3 8.054 -1.289 -8.863 1.00 0.00 N ATOM 26 CA VAL A 3 7.643 -2.266 -7.863 1.00 0.00 C ATOM 27 C VAL A 3 8.592 -2.243 -6.657 1.00 0.00 C ATOM 28 O VAL A 3 9.728 -2.703 -6.741 1.00 0.00 O ATOM 29 CB VAL A 3 7.426 -3.653 -8.499 1.00 0.00 C ATOM 30 CG1 VAL A 3 8.681 -4.264 -9.140 1.00 0.00 C ATOM 31 CG2 VAL A 3 6.834 -4.634 -7.479 1.00 0.00 C ATOM 0 H VAL A 3 8.289 -1.688 -9.772 1.00 0.00 H new ATOM 0 HA VAL A 3 6.668 -1.991 -7.461 1.00 0.00 H new ATOM 0 HB VAL A 3 6.721 -3.484 -9.313 1.00 0.00 H new ATOM 0 HG11 VAL A 3 8.436 -5.239 -9.562 1.00 0.00 H new ATOM 0 HG12 VAL A 3 9.043 -3.607 -9.931 1.00 0.00 H new ATOM 0 HG13 VAL A 3 9.456 -4.381 -8.383 1.00 0.00 H new ATOM 0 HG21 VAL A 3 6.690 -5.606 -7.951 1.00 0.00 H new ATOM 0 HG22 VAL A 3 7.516 -4.738 -6.635 1.00 0.00 H new ATOM 0 HG23 VAL A 3 5.875 -4.256 -7.125 1.00 0.00 H new ATOM 41 N VAL A 4 8.120 -1.694 -5.537 1.00 0.00 N ATOM 42 CA VAL A 4 8.871 -1.627 -4.295 1.00 0.00 C ATOM 43 C VAL A 4 8.303 -2.693 -3.374 1.00 0.00 C ATOM 44 O VAL A 4 7.192 -3.197 -3.572 1.00 0.00 O ATOM 45 CB VAL A 4 8.818 -0.207 -3.697 1.00 0.00 C ATOM 46 CG1 VAL A 4 9.370 -0.113 -2.262 1.00 0.00 C ATOM 47 CG2 VAL A 4 9.669 0.754 -4.533 1.00 0.00 C ATOM 0 H VAL A 4 7.191 -1.279 -5.472 1.00 0.00 H new ATOM 0 HA VAL A 4 9.931 -1.825 -4.455 1.00 0.00 H new ATOM 0 HB VAL A 4 7.759 0.053 -3.695 1.00 0.00 H new ATOM 0 HG11 VAL A 4 9.299 0.917 -1.911 1.00 0.00 H new ATOM 0 HG12 VAL A 4 8.789 -0.761 -1.606 1.00 0.00 H new ATOM 0 HG13 VAL A 4 10.413 -0.428 -2.252 1.00 0.00 H new ATOM 0 HG21 VAL A 4 9.622 1.753 -4.099 1.00 0.00 H new ATOM 0 HG22 VAL A 4 10.703 0.410 -4.542 1.00 0.00 H new ATOM 0 HG23 VAL A 4 9.288 0.784 -5.554 1.00 0.00 H new ATOM 57 N THR A 5 9.076 -3.024 -2.343 1.00 0.00 N ATOM 58 CA THR A 5 8.525 -3.643 -1.173 1.00 0.00 C ATOM 59 C THR A 5 8.909 -2.861 0.069 1.00 0.00 C ATOM 60 O THR A 5 10.033 -2.377 0.195 1.00 0.00 O ATOM 61 CB THR A 5 8.963 -5.113 -1.095 1.00 0.00 C ATOM 62 OG1 THR A 5 8.520 -5.647 0.125 1.00 0.00 O ATOM 63 CG2 THR A 5 10.478 -5.317 -1.184 1.00 0.00 C ATOM 0 H THR A 5 10.083 -2.868 -2.308 1.00 0.00 H new ATOM 0 HA THR A 5 7.437 -3.631 -1.236 1.00 0.00 H new ATOM 0 HB THR A 5 8.523 -5.615 -1.956 1.00 0.00 H new ATOM 0 HG1 THR A 5 9.105 -5.339 0.849 1.00 0.00 H new ATOM 0 HG21 THR A 5 10.706 -6.381 -1.121 1.00 0.00 H new ATOM 0 HG22 THR A 5 10.843 -4.923 -2.132 1.00 0.00 H new ATOM 0 HG23 THR A 5 10.965 -4.793 -0.362 1.00 0.00 H new ATOM 71 N TYR A 6 7.950 -2.756 0.987 1.00 0.00 N ATOM 72 CA TYR A 6 8.234 -2.355 2.343 1.00 0.00 C ATOM 73 C TYR A 6 8.933 -3.530 3.022 1.00 0.00 C ATOM 74 O TYR A 6 8.289 -4.519 3.381 1.00 0.00 O ATOM 75 CB TYR A 6 6.954 -1.964 3.069 1.00 0.00 C ATOM 76 CG TYR A 6 5.999 -1.100 2.275 1.00 0.00 C ATOM 77 CD1 TYR A 6 6.266 0.254 2.023 1.00 0.00 C ATOM 78 CD2 TYR A 6 4.820 -1.680 1.788 1.00 0.00 C ATOM 79 CE1 TYR A 6 5.364 1.000 1.243 1.00 0.00 C ATOM 80 CE2 TYR A 6 3.930 -0.943 1.002 1.00 0.00 C ATOM 81 CZ TYR A 6 4.186 0.409 0.754 1.00 0.00 C ATOM 82 OH TYR A 6 3.410 1.065 -0.148 1.00 0.00 O ATOM 0 H TYR A 6 6.965 -2.947 0.803 1.00 0.00 H new ATOM 0 HA TYR A 6 8.878 -1.476 2.364 1.00 0.00 H new ATOM 0 HB2 TYR A 6 6.433 -2.874 3.367 1.00 0.00 H new ATOM 0 HB3 TYR A 6 7.222 -1.435 3.984 1.00 0.00 H new ATOM 0 HD1 TYR A 6 7.155 0.719 2.424 1.00 0.00 H new ATOM 0 HD2 TYR A 6 4.596 -2.710 2.023 1.00 0.00 H new ATOM 0 HE1 TYR A 6 5.578 2.034 1.018 1.00 0.00 H new ATOM 0 HE2 TYR A 6 3.051 -1.415 0.589 1.00 0.00 H new ATOM 0 HH TYR A 6 3.848 1.055 -1.025 1.00 0.00 H new ATOM 92 N GLU A 7 10.258 -3.456 3.144 1.00 0.00 N ATOM 93 CA GLU A 7 11.067 -4.484 3.780 1.00 0.00 C ATOM 94 C GLU A 7 10.872 -4.517 5.301 1.00 0.00 C ATOM 95 O GLU A 7 11.737 -4.161 6.098 1.00 0.00 O ATOM 96 CB GLU A 7 12.523 -4.385 3.343 1.00 0.00 C ATOM 97 CG GLU A 7 13.120 -2.967 3.338 1.00 0.00 C ATOM 98 CD GLU A 7 14.614 -2.995 3.035 1.00 0.00 C ATOM 99 OE1 GLU A 7 15.003 -3.812 2.173 1.00 0.00 O ATOM 100 OE2 GLU A 7 15.338 -2.197 3.668 1.00 0.00 O ATOM 0 H GLU A 7 10.803 -2.667 2.797 1.00 0.00 H new ATOM 0 HA GLU A 7 10.714 -5.455 3.434 1.00 0.00 H new ATOM 0 HB2 GLU A 7 13.125 -5.011 4.002 1.00 0.00 H new ATOM 0 HB3 GLU A 7 12.612 -4.801 2.339 1.00 0.00 H new ATOM 0 HG2 GLU A 7 12.607 -2.357 2.594 1.00 0.00 H new ATOM 0 HG3 GLU A 7 12.952 -2.496 4.307 1.00 0.00 H new ATOM 107 N ASN A 8 9.697 -5.009 5.671 1.00 0.00 N ATOM 108 CA ASN A 8 9.245 -5.274 7.032 1.00 0.00 C ATOM 109 C ASN A 8 9.815 -6.604 7.516 1.00 0.00 C ATOM 110 O ASN A 8 10.451 -7.321 6.739 1.00 0.00 O ATOM 111 CB ASN A 8 7.711 -5.298 7.067 1.00 0.00 C ATOM 112 CG ASN A 8 7.137 -6.471 6.272 1.00 0.00 C ATOM 113 OD1 ASN A 8 7.470 -7.630 6.493 1.00 0.00 O ATOM 114 ND2 ASN A 8 6.277 -6.207 5.307 1.00 0.00 N ATOM 0 H ASN A 8 8.985 -5.250 4.981 1.00 0.00 H new ATOM 0 HA ASN A 8 9.599 -4.485 7.696 1.00 0.00 H new ATOM 0 HB2 ASN A 8 7.373 -5.362 8.101 1.00 0.00 H new ATOM 0 HB3 ASN A 8 7.325 -4.363 6.662 1.00 0.00 H new ATOM 0 HD21 ASN A 8 5.890 -6.966 4.746 1.00 0.00 H new ATOM 0 HD22 ASN A 8 5.999 -5.243 5.121 1.00 0.00 H new ATOM 121 N LYS A 9 9.547 -6.966 8.775 1.00 0.00 N ATOM 122 CA LYS A 9 10.090 -8.178 9.367 1.00 0.00 C ATOM 123 C LYS A 9 9.211 -9.405 9.095 1.00 0.00 C ATOM 124 O LYS A 9 9.717 -10.524 9.088 1.00 0.00 O ATOM 125 CB LYS A 9 10.306 -7.934 10.866 1.00 0.00 C ATOM 126 CG LYS A 9 11.115 -9.062 11.522 1.00 0.00 C ATOM 127 CD LYS A 9 11.470 -8.739 12.979 1.00 0.00 C ATOM 128 CE LYS A 9 12.490 -7.589 13.078 1.00 0.00 C ATOM 129 NZ LYS A 9 13.052 -7.451 14.438 1.00 0.00 N ATOM 0 H LYS A 9 8.951 -6.427 9.403 1.00 0.00 H new ATOM 0 HA LYS A 9 11.048 -8.407 8.900 1.00 0.00 H new ATOM 0 HB2 LYS A 9 10.825 -6.986 11.008 1.00 0.00 H new ATOM 0 HB3 LYS A 9 9.339 -7.846 11.362 1.00 0.00 H new ATOM 0 HG2 LYS A 9 10.542 -9.989 11.485 1.00 0.00 H new ATOM 0 HG3 LYS A 9 12.030 -9.230 10.954 1.00 0.00 H new ATOM 0 HD2 LYS A 9 10.564 -8.469 13.523 1.00 0.00 H new ATOM 0 HD3 LYS A 9 11.877 -9.628 13.460 1.00 0.00 H new ATOM 0 HE2 LYS A 9 13.300 -7.763 12.369 1.00 0.00 H new ATOM 0 HE3 LYS A 9 12.009 -6.654 12.790 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 13.733 -6.665 14.454 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 12.284 -7.259 15.113 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 13.535 -8.332 14.705 1.00 0.00 H new ATOM 143 N LYS A 10 7.901 -9.220 8.900 1.00 0.00 N ATOM 144 CA LYS A 10 6.975 -10.307 8.574 1.00 0.00 C ATOM 145 C LYS A 10 7.462 -11.112 7.369 1.00 0.00 C ATOM 146 O LYS A 10 7.638 -12.328 7.448 1.00 0.00 O ATOM 147 CB LYS A 10 5.572 -9.755 8.265 1.00 0.00 C ATOM 148 CG LYS A 10 4.860 -9.116 9.456 1.00 0.00 C ATOM 149 CD LYS A 10 4.497 -10.145 10.537 1.00 0.00 C ATOM 150 CE LYS A 10 5.449 -10.041 11.740 1.00 0.00 C ATOM 151 NZ LYS A 10 5.276 -11.164 12.682 1.00 0.00 N ATOM 0 H LYS A 10 7.452 -8.306 8.965 1.00 0.00 H new ATOM 0 HA LYS A 10 6.930 -10.960 9.446 1.00 0.00 H new ATOM 0 HB2 LYS A 10 5.655 -9.015 7.469 1.00 0.00 H new ATOM 0 HB3 LYS A 10 4.953 -10.567 7.882 1.00 0.00 H new ATOM 0 HG2 LYS A 10 5.500 -8.347 9.889 1.00 0.00 H new ATOM 0 HG3 LYS A 10 3.953 -8.619 9.111 1.00 0.00 H new ATOM 0 HD2 LYS A 10 3.470 -9.985 10.866 1.00 0.00 H new ATOM 0 HD3 LYS A 10 4.544 -11.150 10.118 1.00 0.00 H new ATOM 0 HE2 LYS A 10 6.480 -10.021 11.386 1.00 0.00 H new ATOM 0 HE3 LYS A 10 5.273 -9.100 12.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 5.937 -11.055 13.478 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 4.300 -11.169 13.041 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 5.469 -12.061 12.192 1.00 0.00 H new ATOM 165 N GLY A 11 7.616 -10.428 6.239 1.00 0.00 N ATOM 166 CA GLY A 11 7.884 -11.030 4.948 1.00 0.00 C ATOM 167 C GLY A 11 7.601 -10.019 3.842 1.00 0.00 C ATOM 168 O GLY A 11 6.828 -10.305 2.937 1.00 0.00 O ATOM 0 H GLY A 11 7.555 -9.411 6.201 1.00 0.00 H new ATOM 0 HA2 GLY A 11 8.922 -11.358 4.897 1.00 0.00 H new ATOM 0 HA3 GLY A 11 7.263 -11.915 4.813 1.00 0.00 H new ATOM 172 N ASN A 12 8.223 -8.843 3.962 1.00 0.00 N ATOM 173 CA ASN A 12 8.396 -7.808 2.943 1.00 0.00 C ATOM 174 C ASN A 12 7.163 -7.586 2.052 1.00 0.00 C ATOM 175 O ASN A 12 6.936 -8.298 1.075 1.00 0.00 O ATOM 176 CB ASN A 12 9.651 -8.072 2.102 1.00 0.00 C ATOM 177 CG ASN A 12 10.859 -8.608 2.874 1.00 0.00 C ATOM 178 OD1 ASN A 12 11.562 -9.484 2.382 1.00 0.00 O ATOM 179 ND2 ASN A 12 11.123 -8.134 4.093 1.00 0.00 N ATOM 0 H ASN A 12 8.653 -8.570 4.846 1.00 0.00 H new ATOM 0 HA ASN A 12 8.525 -6.874 3.491 1.00 0.00 H new ATOM 0 HB2 ASN A 12 9.398 -8.784 1.317 1.00 0.00 H new ATOM 0 HB3 ASN A 12 9.939 -7.143 1.609 1.00 0.00 H new ATOM 0 HD21 ASN A 12 11.914 -8.500 4.622 1.00 0.00 H new ATOM 0 HD22 ASN A 12 10.534 -7.405 4.496 1.00 0.00 H new ATOM 186 N VAL A 13 6.357 -6.577 2.382 1.00 0.00 N ATOM 187 CA VAL A 13 5.104 -6.333 1.674 1.00 0.00 C ATOM 188 C VAL A 13 5.415 -5.732 0.313 1.00 0.00 C ATOM 189 O VAL A 13 5.992 -4.648 0.241 1.00 0.00 O ATOM 190 CB VAL A 13 4.162 -5.421 2.471 1.00 0.00 C ATOM 191 CG1 VAL A 13 3.081 -4.823 1.557 1.00 0.00 C ATOM 192 CG2 VAL A 13 3.466 -6.207 3.580 1.00 0.00 C ATOM 0 H VAL A 13 6.551 -5.917 3.135 1.00 0.00 H new ATOM 0 HA VAL A 13 4.585 -7.283 1.548 1.00 0.00 H new ATOM 0 HB VAL A 13 4.767 -4.623 2.901 1.00 0.00 H new ATOM 0 HG11 VAL A 13 2.424 -4.180 2.143 1.00 0.00 H new ATOM 0 HG12 VAL A 13 3.554 -4.237 0.769 1.00 0.00 H new ATOM 0 HG13 VAL A 13 2.497 -5.627 1.110 1.00 0.00 H new ATOM 0 HG21 VAL A 13 2.802 -5.544 4.134 1.00 0.00 H new ATOM 0 HG22 VAL A 13 2.885 -7.018 3.141 1.00 0.00 H new ATOM 0 HG23 VAL A 13 4.213 -6.621 4.257 1.00 0.00 H new ATOM 202 N THR A 14 5.024 -6.428 -0.752 1.00 0.00 N ATOM 203 CA THR A 14 5.237 -5.988 -2.120 1.00 0.00 C ATOM 204 C THR A 14 4.094 -5.067 -2.554 1.00 0.00 C ATOM 205 O THR A 14 2.936 -5.323 -2.225 1.00 0.00 O ATOM 206 CB THR A 14 5.355 -7.232 -3.010 1.00 0.00 C ATOM 207 OG1 THR A 14 6.408 -8.044 -2.521 1.00 0.00 O ATOM 208 CG2 THR A 14 5.660 -6.878 -4.468 1.00 0.00 C ATOM 0 H THR A 14 4.544 -7.325 -0.683 1.00 0.00 H new ATOM 0 HA THR A 14 6.157 -5.411 -2.208 1.00 0.00 H new ATOM 0 HB THR A 14 4.397 -7.751 -2.980 1.00 0.00 H new ATOM 0 HG1 THR A 14 6.492 -8.844 -3.081 1.00 0.00 H new ATOM 0 HG21 THR A 14 5.734 -7.792 -5.057 1.00 0.00 H new ATOM 0 HG22 THR A 14 4.860 -6.254 -4.866 1.00 0.00 H new ATOM 0 HG23 THR A 14 6.604 -6.335 -4.521 1.00 0.00 H new ATOM 216 N PHE A 15 4.410 -4.000 -3.294 1.00 0.00 N ATOM 217 CA PHE A 15 3.427 -3.132 -3.919 1.00 0.00 C ATOM 218 C PHE A 15 3.961 -2.639 -5.263 1.00 0.00 C ATOM 219 O PHE A 15 5.038 -2.042 -5.355 1.00 0.00 O ATOM 220 CB PHE A 15 3.050 -1.959 -3.004 1.00 0.00 C ATOM 221 CG PHE A 15 4.176 -0.999 -2.685 1.00 0.00 C ATOM 222 CD1 PHE A 15 5.192 -1.404 -1.805 1.00 0.00 C ATOM 223 CD2 PHE A 15 4.182 0.307 -3.213 1.00 0.00 C ATOM 224 CE1 PHE A 15 6.160 -0.484 -1.385 1.00 0.00 C ATOM 225 CE2 PHE A 15 5.149 1.233 -2.782 1.00 0.00 C ATOM 226 CZ PHE A 15 6.111 0.844 -1.834 1.00 0.00 C ATOM 0 H PHE A 15 5.373 -3.717 -3.474 1.00 0.00 H new ATOM 0 HA PHE A 15 2.515 -3.704 -4.091 1.00 0.00 H new ATOM 0 HB2 PHE A 15 2.240 -1.400 -3.473 1.00 0.00 H new ATOM 0 HB3 PHE A 15 2.661 -2.360 -2.068 1.00 0.00 H new ATOM 0 HD1 PHE A 15 5.227 -2.424 -1.452 1.00 0.00 H new ATOM 0 HD2 PHE A 15 3.445 0.597 -3.948 1.00 0.00 H new ATOM 0 HE1 PHE A 15 6.946 -0.797 -0.714 1.00 0.00 H new ATOM 0 HE2 PHE A 15 5.152 2.238 -3.178 1.00 0.00 H new ATOM 0 HZ PHE A 15 6.814 1.569 -1.451 1.00 0.00 H new ATOM 236 N ASP A 16 3.179 -2.858 -6.320 1.00 0.00 N ATOM 237 CA ASP A 16 3.449 -2.213 -7.589 1.00 0.00 C ATOM 238 C ASP A 16 3.089 -0.738 -7.453 1.00 0.00 C ATOM 239 O ASP A 16 1.958 -0.326 -7.711 1.00 0.00 O ATOM 240 CB ASP A 16 2.724 -2.895 -8.748 1.00 0.00 C ATOM 241 CG ASP A 16 3.577 -3.977 -9.383 1.00 0.00 C ATOM 242 OD1 ASP A 16 3.626 -5.090 -8.826 1.00 0.00 O ATOM 243 OD2 ASP A 16 4.175 -3.652 -10.434 1.00 0.00 O ATOM 0 H ASP A 16 2.364 -3.471 -6.316 1.00 0.00 H new ATOM 0 HA ASP A 16 4.508 -2.303 -7.833 1.00 0.00 H new ATOM 0 HB2 ASP A 16 1.792 -3.330 -8.389 1.00 0.00 H new ATOM 0 HB3 ASP A 16 2.460 -2.152 -9.500 1.00 0.00 H new ATOM 248 N HIS A 17 4.076 0.048 -7.028 1.00 0.00 N ATOM 249 CA HIS A 17 4.035 1.499 -6.996 1.00 0.00 C ATOM 250 C HIS A 17 3.493 2.029 -8.325 1.00 0.00 C ATOM 251 O HIS A 17 2.525 2.781 -8.360 1.00 0.00 O ATOM 252 CB HIS A 17 5.469 1.984 -6.772 1.00 0.00 C ATOM 253 CG HIS A 17 5.667 3.384 -6.270 1.00 0.00 C ATOM 254 ND1 HIS A 17 6.904 3.949 -6.102 1.00 0.00 N ATOM 255 CD2 HIS A 17 4.730 4.295 -5.846 1.00 0.00 C ATOM 256 CE1 HIS A 17 6.716 5.182 -5.629 1.00 0.00 C ATOM 257 NE2 HIS A 17 5.415 5.442 -5.425 1.00 0.00 N ATOM 0 H HIS A 17 4.959 -0.329 -6.684 1.00 0.00 H new ATOM 0 HA HIS A 17 3.382 1.858 -6.201 1.00 0.00 H new ATOM 0 HB2 HIS A 17 5.945 1.305 -6.065 1.00 0.00 H new ATOM 0 HB3 HIS A 17 6.006 1.888 -7.716 1.00 0.00 H new ATOM 0 HD1 HIS A 17 7.802 3.508 -6.302 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.659 4.153 -5.839 1.00 0.00 H new ATOM 0 HE1 HIS A 17 7.513 5.885 -5.434 1.00 0.00 H new ATOM 265 N LYS A 18 4.119 1.606 -9.428 1.00 0.00 N ATOM 266 CA LYS A 18 3.761 2.047 -10.765 1.00 0.00 C ATOM 267 C LYS A 18 2.317 1.661 -11.113 1.00 0.00 C ATOM 268 O LYS A 18 1.563 2.485 -11.612 1.00 0.00 O ATOM 269 CB LYS A 18 4.861 1.690 -11.770 1.00 0.00 C ATOM 270 CG LYS A 18 4.459 0.667 -12.812 1.00 0.00 C ATOM 271 CD LYS A 18 4.734 -0.758 -12.323 1.00 0.00 C ATOM 272 CE LYS A 18 4.122 -1.750 -13.326 1.00 0.00 C ATOM 273 NZ LYS A 18 4.407 -3.152 -12.967 1.00 0.00 N ATOM 0 H LYS A 18 4.894 0.943 -9.410 1.00 0.00 H new ATOM 0 HA LYS A 18 3.729 3.135 -10.817 1.00 0.00 H new ATOM 0 HB2 LYS A 18 5.179 2.600 -12.278 1.00 0.00 H new ATOM 0 HB3 LYS A 18 5.725 1.312 -11.223 1.00 0.00 H new ATOM 0 HG2 LYS A 18 3.400 0.777 -13.044 1.00 0.00 H new ATOM 0 HG3 LYS A 18 5.008 0.850 -13.736 1.00 0.00 H new ATOM 0 HD2 LYS A 18 5.807 -0.926 -12.232 1.00 0.00 H new ATOM 0 HD3 LYS A 18 4.303 -0.908 -11.333 1.00 0.00 H new ATOM 0 HE2 LYS A 18 3.043 -1.600 -13.370 1.00 0.00 H new ATOM 0 HE3 LYS A 18 4.514 -1.545 -14.322 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 3.587 -3.745 -13.207 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 5.240 -3.483 -13.494 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 4.595 -3.218 -11.946 1.00 0.00 H new ATOM 287 N ALA A 19 1.910 0.422 -10.845 1.00 0.00 N ATOM 288 CA ALA A 19 0.516 0.016 -11.026 1.00 0.00 C ATOM 289 C ALA A 19 -0.426 0.942 -10.264 1.00 0.00 C ATOM 290 O ALA A 19 -1.361 1.500 -10.833 1.00 0.00 O ATOM 291 CB ALA A 19 0.290 -1.395 -10.514 1.00 0.00 C ATOM 0 H ALA A 19 2.523 -0.317 -10.502 1.00 0.00 H new ATOM 0 HA ALA A 19 0.309 0.066 -12.095 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -0.754 -1.672 -10.660 1.00 0.00 H new ATOM 0 HB2 ALA A 19 0.930 -2.087 -11.061 1.00 0.00 H new ATOM 0 HB3 ALA A 19 0.532 -1.440 -9.452 1.00 0.00 H new ATOM 297 N HIS A 20 -0.178 1.117 -8.964 1.00 0.00 N ATOM 298 CA HIS A 20 -0.980 2.033 -8.173 1.00 0.00 C ATOM 299 C HIS A 20 -0.953 3.404 -8.846 1.00 0.00 C ATOM 300 O HIS A 20 -1.965 4.088 -8.934 1.00 0.00 O ATOM 301 CB HIS A 20 -0.476 2.092 -6.727 1.00 0.00 C ATOM 302 CG HIS A 20 -0.880 0.889 -5.910 1.00 0.00 C ATOM 303 ND1 HIS A 20 -0.228 -0.319 -5.893 1.00 0.00 N ATOM 304 CD2 HIS A 20 -1.984 0.776 -5.104 1.00 0.00 C ATOM 305 CE1 HIS A 20 -0.922 -1.132 -5.076 1.00 0.00 C ATOM 306 NE2 HIS A 20 -2.004 -0.514 -4.566 1.00 0.00 N ATOM 0 H HIS A 20 0.562 0.641 -8.449 1.00 0.00 H new ATOM 0 HA HIS A 20 -2.011 1.683 -8.125 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.611 2.173 -6.730 1.00 0.00 H new ATOM 0 HB3 HIS A 20 -0.861 2.993 -6.251 1.00 0.00 H new ATOM 0 HD1 HIS A 20 0.623 -0.556 -6.404 1.00 0.00 H new ATOM 0 HD2 HIS A 20 -2.713 1.551 -4.917 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -0.646 -2.153 -4.857 1.00 0.00 H new ATOM 314 N ALA A 21 0.204 3.790 -9.373 1.00 0.00 N ATOM 315 CA ALA A 21 0.359 5.082 -10.018 1.00 0.00 C ATOM 316 C ALA A 21 -0.548 5.230 -11.240 1.00 0.00 C ATOM 317 O ALA A 21 -1.265 6.219 -11.333 1.00 0.00 O ATOM 318 CB ALA A 21 1.819 5.354 -10.368 1.00 0.00 C ATOM 0 H ALA A 21 1.050 3.221 -9.364 1.00 0.00 H new ATOM 0 HA ALA A 21 0.043 5.838 -9.299 1.00 0.00 H new ATOM 0 HB1 ALA A 21 1.902 6.328 -10.849 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.419 5.346 -9.458 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.180 4.582 -11.047 1.00 0.00 H new ATOM 324 N GLU A 22 -0.528 4.277 -12.173 1.00 0.00 N ATOM 325 CA GLU A 22 -1.322 4.353 -13.396 1.00 0.00 C ATOM 326 C GLU A 22 -2.810 4.241 -13.072 1.00 0.00 C ATOM 327 O GLU A 22 -3.621 4.963 -13.647 1.00 0.00 O ATOM 328 CB GLU A 22 -0.889 3.319 -14.458 1.00 0.00 C ATOM 329 CG GLU A 22 -0.757 1.883 -13.936 1.00 0.00 C ATOM 330 CD GLU A 22 -0.899 0.816 -15.009 1.00 0.00 C ATOM 331 OE1 GLU A 22 -0.204 0.936 -16.038 1.00 0.00 O ATOM 332 OE2 GLU A 22 -1.694 -0.121 -14.757 1.00 0.00 O ATOM 0 H GLU A 22 0.039 3.432 -12.100 1.00 0.00 H new ATOM 0 HA GLU A 22 -1.137 5.331 -13.841 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -1.613 3.330 -15.273 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.068 3.628 -14.878 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.214 1.771 -13.454 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.514 1.715 -13.170 1.00 0.00 H new ATOM 339 N LYS A 23 -3.179 3.325 -12.173 1.00 0.00 N ATOM 340 CA LYS A 23 -4.576 3.088 -11.863 1.00 0.00 C ATOM 341 C LYS A 23 -5.157 4.277 -11.093 1.00 0.00 C ATOM 342 O LYS A 23 -6.240 4.751 -11.425 1.00 0.00 O ATOM 343 CB LYS A 23 -4.736 1.768 -11.099 1.00 0.00 C ATOM 344 CG LYS A 23 -4.276 0.522 -11.869 1.00 0.00 C ATOM 345 CD LYS A 23 -4.944 0.345 -13.238 1.00 0.00 C ATOM 346 CE LYS A 23 -4.829 -1.102 -13.746 1.00 0.00 C ATOM 347 NZ LYS A 23 -3.475 -1.666 -13.572 1.00 0.00 N ATOM 0 H LYS A 23 -2.525 2.740 -11.652 1.00 0.00 H new ATOM 0 HA LYS A 23 -5.141 2.995 -12.791 1.00 0.00 H new ATOM 0 HB2 LYS A 23 -4.172 1.832 -10.168 1.00 0.00 H new ATOM 0 HB3 LYS A 23 -5.785 1.645 -10.829 1.00 0.00 H new ATOM 0 HG2 LYS A 23 -3.196 0.573 -12.008 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -4.478 -0.361 -11.262 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -5.996 0.623 -13.168 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -4.482 1.021 -13.958 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -5.548 -1.726 -13.216 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -5.097 -1.133 -14.802 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.352 -2.477 -14.211 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.765 -0.939 -13.795 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -3.353 -1.979 -12.588 1.00 0.00 H new ATOM 361 N LEU A 24 -4.464 4.739 -10.048 1.00 0.00 N ATOM 362 CA LEU A 24 -4.954 5.782 -9.166 1.00 0.00 C ATOM 363 C LEU A 24 -4.609 7.169 -9.711 1.00 0.00 C ATOM 364 O LEU A 24 -5.495 8.011 -9.805 1.00 0.00 O ATOM 365 CB LEU A 24 -4.372 5.595 -7.761 1.00 0.00 C ATOM 366 CG LEU A 24 -4.856 4.336 -7.020 1.00 0.00 C ATOM 367 CD1 LEU A 24 -4.892 3.008 -7.780 1.00 0.00 C ATOM 368 CD2 LEU A 24 -3.968 4.116 -5.792 1.00 0.00 C ATOM 0 H LEU A 24 -3.539 4.391 -9.795 1.00 0.00 H new ATOM 0 HA LEU A 24 -6.040 5.706 -9.112 1.00 0.00 H new ATOM 0 HB2 LEU A 24 -3.285 5.559 -7.836 1.00 0.00 H new ATOM 0 HB3 LEU A 24 -4.622 6.470 -7.161 1.00 0.00 H new ATOM 0 HG LEU A 24 -5.900 4.568 -6.809 1.00 0.00 H new ATOM 0 HD11 LEU A 24 -5.255 2.221 -7.120 1.00 0.00 H new ATOM 0 HD12 LEU A 24 -5.558 3.098 -8.638 1.00 0.00 H new ATOM 0 HD13 LEU A 24 -3.888 2.758 -8.124 1.00 0.00 H new ATOM 0 HD21 LEU A 24 -4.300 3.226 -5.257 1.00 0.00 H new ATOM 0 HD22 LEU A 24 -2.934 3.983 -6.110 1.00 0.00 H new ATOM 0 HD23 LEU A 24 -4.037 4.982 -5.133 1.00 0.00 H new ATOM 380 N GLY A 25 -3.338 7.411 -10.066 1.00 0.00 N ATOM 381 CA GLY A 25 -2.896 8.724 -10.539 1.00 0.00 C ATOM 382 C GLY A 25 -2.157 9.565 -9.495 1.00 0.00 C ATOM 383 O GLY A 25 -2.284 10.787 -9.498 1.00 0.00 O ATOM 0 H GLY A 25 -2.599 6.709 -10.033 1.00 0.00 H new ATOM 0 HA2 GLY A 25 -2.243 8.584 -11.401 1.00 0.00 H new ATOM 0 HA3 GLY A 25 -3.766 9.282 -10.885 1.00 0.00 H new ATOM 387 N CYS A 26 -1.349 8.928 -8.637 1.00 0.00 N ATOM 388 CA CYS A 26 -0.504 9.540 -7.598 1.00 0.00 C ATOM 389 C CYS A 26 -1.302 10.146 -6.437 1.00 0.00 C ATOM 390 O CYS A 26 -1.008 9.844 -5.279 1.00 0.00 O ATOM 391 CB CYS A 26 0.484 10.572 -8.106 1.00 0.00 C ATOM 392 SG CYS A 26 1.338 10.221 -9.673 1.00 0.00 S ATOM 0 H CYS A 26 -1.261 7.912 -8.649 1.00 0.00 H new ATOM 0 HA CYS A 26 0.068 8.687 -7.232 1.00 0.00 H new ATOM 0 HB2 CYS A 26 -0.046 11.518 -8.217 1.00 0.00 H new ATOM 0 HB3 CYS A 26 1.242 10.719 -7.336 1.00 0.00 H new ATOM 397 N ASP A 27 -2.272 11.007 -6.754 1.00 0.00 N ATOM 398 CA ASP A 27 -3.085 11.842 -5.882 1.00 0.00 C ATOM 399 C ASP A 27 -3.508 11.067 -4.648 1.00 0.00 C ATOM 400 O ASP A 27 -3.360 11.532 -3.521 1.00 0.00 O ATOM 401 CB ASP A 27 -4.307 12.355 -6.671 1.00 0.00 C ATOM 402 CG ASP A 27 -5.274 11.263 -7.135 1.00 0.00 C ATOM 403 OD1 ASP A 27 -4.785 10.140 -7.407 1.00 0.00 O ATOM 404 OD2 ASP A 27 -6.484 11.563 -7.183 1.00 0.00 O ATOM 0 H ASP A 27 -2.530 11.147 -7.731 1.00 0.00 H new ATOM 0 HA ASP A 27 -2.501 12.698 -5.543 1.00 0.00 H new ATOM 0 HB2 ASP A 27 -4.853 13.064 -6.048 1.00 0.00 H new ATOM 0 HB3 ASP A 27 -3.954 12.904 -7.544 1.00 0.00 H new ATOM 409 N ALA A 28 -3.982 9.851 -4.897 1.00 0.00 N ATOM 410 CA ALA A 28 -4.413 8.891 -3.907 1.00 0.00 C ATOM 411 C ALA A 28 -3.495 8.832 -2.684 1.00 0.00 C ATOM 412 O ALA A 28 -3.973 8.706 -1.558 1.00 0.00 O ATOM 413 CB ALA A 28 -4.464 7.533 -4.591 1.00 0.00 C ATOM 0 H ALA A 28 -4.078 9.497 -5.849 1.00 0.00 H new ATOM 0 HA ALA A 28 -5.390 9.192 -3.528 1.00 0.00 H new ATOM 0 HB1 ALA A 28 -4.786 6.777 -3.875 1.00 0.00 H new ATOM 0 HB2 ALA A 28 -5.169 7.570 -5.422 1.00 0.00 H new ATOM 0 HB3 ALA A 28 -3.473 7.278 -4.967 1.00 0.00 H new ATOM 419 N CYS A 29 -2.181 8.870 -2.920 1.00 0.00 N ATOM 420 CA CYS A 29 -1.161 8.699 -1.895 1.00 0.00 C ATOM 421 C CYS A 29 -0.295 9.957 -1.747 1.00 0.00 C ATOM 422 O CYS A 29 0.279 10.182 -0.682 1.00 0.00 O ATOM 423 CB CYS A 29 -0.327 7.494 -2.244 1.00 0.00 C ATOM 424 SG CYS A 29 -1.382 6.037 -2.576 1.00 0.00 S ATOM 0 H CYS A 29 -1.793 9.024 -3.851 1.00 0.00 H new ATOM 0 HA CYS A 29 -1.641 8.541 -0.929 1.00 0.00 H new ATOM 0 HB2 CYS A 29 0.284 7.712 -3.120 1.00 0.00 H new ATOM 0 HB3 CYS A 29 0.358 7.272 -1.425 1.00 0.00 H new ATOM 429 N HIS A 30 -0.170 10.766 -2.805 1.00 0.00 N ATOM 430 CA HIS A 30 0.723 11.909 -2.878 1.00 0.00 C ATOM 431 C HIS A 30 -0.008 13.110 -3.466 1.00 0.00 C ATOM 432 O HIS A 30 -0.118 13.215 -4.686 1.00 0.00 O ATOM 433 CB HIS A 30 1.893 11.583 -3.806 1.00 0.00 C ATOM 434 CG HIS A 30 2.719 10.414 -3.381 1.00 0.00 C ATOM 435 ND1 HIS A 30 3.760 10.451 -2.490 1.00 0.00 N ATOM 436 CD2 HIS A 30 2.826 9.261 -4.091 1.00 0.00 C ATOM 437 CE1 HIS A 30 4.491 9.330 -2.683 1.00 0.00 C ATOM 438 NE2 HIS A 30 3.961 8.591 -3.665 1.00 0.00 N ATOM 0 H HIS A 30 -0.710 10.631 -3.660 1.00 0.00 H new ATOM 0 HA HIS A 30 1.074 12.136 -1.871 1.00 0.00 H new ATOM 0 HB2 HIS A 30 1.504 11.391 -4.806 1.00 0.00 H new ATOM 0 HB3 HIS A 30 2.537 12.459 -3.878 1.00 0.00 H new ATOM 0 HD1 HIS A 30 3.948 11.187 -1.809 1.00 0.00 H new ATOM 0 HD2 HIS A 30 2.143 8.924 -4.857 1.00 0.00 H new ATOM 0 HE1 HIS A 30 5.377 9.068 -2.124 1.00 0.00 H new ATOM 446 N GLU A 31 -0.418 14.050 -2.617 1.00 0.00 N ATOM 447 CA GLU A 31 -0.972 15.319 -3.076 1.00 0.00 C ATOM 448 C GLU A 31 0.162 16.335 -3.155 1.00 0.00 C ATOM 449 O GLU A 31 0.648 16.702 -4.224 1.00 0.00 O ATOM 450 CB GLU A 31 -2.114 15.810 -2.161 1.00 0.00 C ATOM 451 CG GLU A 31 -2.987 14.659 -1.676 1.00 0.00 C ATOM 452 CD GLU A 31 -4.276 15.181 -1.053 1.00 0.00 C ATOM 453 OE1 GLU A 31 -5.074 15.771 -1.813 1.00 0.00 O ATOM 454 OE2 GLU A 31 -4.413 15.025 0.179 1.00 0.00 O ATOM 0 H GLU A 31 -0.376 13.954 -1.602 1.00 0.00 H new ATOM 0 HA GLU A 31 -1.415 15.187 -4.063 1.00 0.00 H new ATOM 0 HB2 GLU A 31 -1.692 16.333 -1.303 1.00 0.00 H new ATOM 0 HB3 GLU A 31 -2.729 16.529 -2.702 1.00 0.00 H new ATOM 0 HG2 GLU A 31 -3.223 13.999 -2.511 1.00 0.00 H new ATOM 0 HG3 GLU A 31 -2.439 14.065 -0.945 1.00 0.00 H new ATOM 461 N GLY A 32 0.603 16.771 -1.978 1.00 0.00 N ATOM 462 CA GLY A 32 1.528 17.882 -1.816 1.00 0.00 C ATOM 463 C GLY A 32 2.977 17.450 -2.024 1.00 0.00 C ATOM 464 O GLY A 32 3.790 17.614 -1.121 1.00 0.00 O ATOM 0 H GLY A 32 0.319 16.351 -1.093 1.00 0.00 H new ATOM 0 HA2 GLY A 32 1.278 18.669 -2.527 1.00 0.00 H new ATOM 0 HA3 GLY A 32 1.415 18.306 -0.818 1.00 0.00 H new ATOM 468 N THR A 33 3.280 16.921 -3.216 1.00 0.00 N ATOM 469 CA THR A 33 4.615 16.517 -3.655 1.00 0.00 C ATOM 470 C THR A 33 5.070 15.216 -2.968 1.00 0.00 C ATOM 471 O THR A 33 5.002 15.099 -1.746 1.00 0.00 O ATOM 472 CB THR A 33 5.627 17.665 -3.456 1.00 0.00 C ATOM 473 OG1 THR A 33 5.094 18.864 -3.985 1.00 0.00 O ATOM 474 CG2 THR A 33 6.966 17.394 -4.149 1.00 0.00 C ATOM 0 H THR A 33 2.569 16.757 -3.929 1.00 0.00 H new ATOM 0 HA THR A 33 4.568 16.303 -4.723 1.00 0.00 H new ATOM 0 HB THR A 33 5.805 17.747 -2.384 1.00 0.00 H new ATOM 0 HG1 THR A 33 5.737 19.592 -3.856 1.00 0.00 H new ATOM 0 HG21 THR A 33 7.641 18.233 -3.977 1.00 0.00 H new ATOM 0 HG22 THR A 33 7.408 16.484 -3.744 1.00 0.00 H new ATOM 0 HG23 THR A 33 6.803 17.273 -5.220 1.00 0.00 H new ATOM 482 N PRO A 34 5.537 14.207 -3.722 1.00 0.00 N ATOM 483 CA PRO A 34 6.072 12.989 -3.137 1.00 0.00 C ATOM 484 C PRO A 34 7.443 13.256 -2.511 1.00 0.00 C ATOM 485 O PRO A 34 8.278 13.928 -3.112 1.00 0.00 O ATOM 486 CB PRO A 34 6.173 11.994 -4.288 1.00 0.00 C ATOM 487 CG PRO A 34 6.425 12.896 -5.488 1.00 0.00 C ATOM 488 CD PRO A 34 5.617 14.152 -5.172 1.00 0.00 C ATOM 0 HA PRO A 34 5.438 12.605 -2.338 1.00 0.00 H new ATOM 0 HB2 PRO A 34 6.985 11.283 -4.138 1.00 0.00 H new ATOM 0 HB3 PRO A 34 5.258 11.413 -4.403 1.00 0.00 H new ATOM 0 HG2 PRO A 34 7.485 13.121 -5.605 1.00 0.00 H new ATOM 0 HG3 PRO A 34 6.094 12.430 -6.416 1.00 0.00 H new ATOM 0 HD2 PRO A 34 6.102 15.042 -5.572 1.00 0.00 H new ATOM 0 HD3 PRO A 34 4.624 14.102 -5.618 1.00 0.00 H new ATOM 496 N ALA A 35 7.688 12.700 -1.322 1.00 0.00 N ATOM 497 CA ALA A 35 8.976 12.773 -0.646 1.00 0.00 C ATOM 498 C ALA A 35 9.071 11.577 0.299 1.00 0.00 C ATOM 499 O ALA A 35 9.251 11.739 1.503 1.00 0.00 O ATOM 500 CB ALA A 35 9.097 14.114 0.087 1.00 0.00 C ATOM 0 H ALA A 35 6.984 12.180 -0.798 1.00 0.00 H new ATOM 0 HA ALA A 35 9.805 12.727 -1.352 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.061 14.167 0.592 1.00 0.00 H new ATOM 0 HB2 ALA A 35 9.019 14.930 -0.632 1.00 0.00 H new ATOM 0 HB3 ALA A 35 8.297 14.200 0.822 1.00 0.00 H new ATOM 506 N LYS A 36 8.886 10.379 -0.272 1.00 0.00 N ATOM 507 CA LYS A 36 8.511 9.160 0.439 1.00 0.00 C ATOM 508 C LYS A 36 7.141 9.317 1.108 1.00 0.00 C ATOM 509 O LYS A 36 6.530 10.382 1.038 1.00 0.00 O ATOM 510 CB LYS A 36 9.581 8.721 1.455 1.00 0.00 C ATOM 511 CG LYS A 36 10.915 8.335 0.801 1.00 0.00 C ATOM 512 CD LYS A 36 11.159 6.825 0.935 1.00 0.00 C ATOM 513 CE LYS A 36 11.444 6.417 2.394 1.00 0.00 C ATOM 514 NZ LYS A 36 11.349 4.957 2.595 1.00 0.00 N ATOM 0 H LYS A 36 8.998 10.232 -1.275 1.00 0.00 H new ATOM 0 HA LYS A 36 8.440 8.365 -0.304 1.00 0.00 H new ATOM 0 HB2 LYS A 36 9.753 9.530 2.164 1.00 0.00 H new ATOM 0 HB3 LYS A 36 9.204 7.872 2.025 1.00 0.00 H new ATOM 0 HG2 LYS A 36 10.906 8.616 -0.252 1.00 0.00 H new ATOM 0 HG3 LYS A 36 11.730 8.885 1.271 1.00 0.00 H new ATOM 0 HD2 LYS A 36 10.287 6.282 0.570 1.00 0.00 H new ATOM 0 HD3 LYS A 36 12.001 6.536 0.306 1.00 0.00 H new ATOM 0 HE2 LYS A 36 12.441 6.757 2.676 1.00 0.00 H new ATOM 0 HE3 LYS A 36 10.737 6.919 3.054 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 12.157 4.631 3.163 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 10.464 4.732 3.092 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 11.359 4.478 1.672 1.00 0.00 H new ATOM 528 N ILE A 37 6.668 8.236 1.739 1.00 0.00 N ATOM 529 CA ILE A 37 5.533 8.288 2.671 1.00 0.00 C ATOM 530 C ILE A 37 5.976 7.798 4.041 1.00 0.00 C ATOM 531 O ILE A 37 5.761 8.457 5.053 1.00 0.00 O ATOM 532 CB ILE A 37 4.364 7.417 2.181 1.00 0.00 C ATOM 533 CG1 ILE A 37 3.928 7.803 0.770 1.00 0.00 C ATOM 534 CG2 ILE A 37 3.175 7.447 3.155 1.00 0.00 C ATOM 535 CD1 ILE A 37 3.275 9.185 0.656 1.00 0.00 C ATOM 0 H ILE A 37 7.060 7.302 1.619 1.00 0.00 H new ATOM 0 HA ILE A 37 5.193 9.322 2.729 1.00 0.00 H new ATOM 0 HB ILE A 37 4.730 6.391 2.147 1.00 0.00 H new ATOM 0 HG12 ILE A 37 4.798 7.772 0.115 1.00 0.00 H new ATOM 0 HG13 ILE A 37 3.226 7.054 0.404 1.00 0.00 H new ATOM 0 HG21 ILE A 37 2.373 6.818 2.769 1.00 0.00 H new ATOM 0 HG22 ILE A 37 3.493 7.073 4.128 1.00 0.00 H new ATOM 0 HG23 ILE A 37 2.816 8.471 3.259 1.00 0.00 H new ATOM 0 HD11 ILE A 37 2.999 9.372 -0.382 1.00 0.00 H new ATOM 0 HD12 ILE A 37 2.383 9.218 1.281 1.00 0.00 H new ATOM 0 HD13 ILE A 37 3.979 9.948 0.987 1.00 0.00 H new ATOM 547 N ALA A 38 6.553 6.599 4.016 1.00 0.00 N ATOM 548 CA ALA A 38 6.843 5.731 5.143 1.00 0.00 C ATOM 549 C ALA A 38 5.564 5.046 5.603 1.00 0.00 C ATOM 550 O ALA A 38 4.963 5.381 6.624 1.00 0.00 O ATOM 551 CB ALA A 38 7.564 6.463 6.262 1.00 0.00 C ATOM 0 H ALA A 38 6.852 6.181 3.135 1.00 0.00 H new ATOM 0 HA ALA A 38 7.539 4.956 4.820 1.00 0.00 H new ATOM 0 HB1 ALA A 38 7.759 5.772 7.082 1.00 0.00 H new ATOM 0 HB2 ALA A 38 8.508 6.859 5.889 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.943 7.284 6.619 1.00 0.00 H new ATOM 557 N ILE A 39 5.146 4.074 4.801 1.00 0.00 N ATOM 558 CA ILE A 39 4.138 3.124 5.206 1.00 0.00 C ATOM 559 C ILE A 39 4.792 2.202 6.240 1.00 0.00 C ATOM 560 O ILE A 39 5.750 1.494 5.943 1.00 0.00 O ATOM 561 CB ILE A 39 3.615 2.408 3.961 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.906 3.397 3.019 1.00 0.00 C ATOM 563 CG2 ILE A 39 2.717 1.219 4.280 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.599 4.032 3.513 1.00 0.00 C ATOM 0 H ILE A 39 5.500 3.929 3.856 1.00 0.00 H new ATOM 0 HA ILE A 39 3.267 3.582 5.674 1.00 0.00 H new ATOM 0 HB ILE A 39 4.489 2.000 3.453 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.605 4.201 2.788 1.00 0.00 H new ATOM 0 HG13 ILE A 39 2.696 2.879 2.083 1.00 0.00 H new ATOM 0 HG21 ILE A 39 2.381 0.757 3.352 1.00 0.00 H new ATOM 0 HG22 ILE A 39 3.274 0.489 4.867 1.00 0.00 H new ATOM 0 HG23 ILE A 39 1.852 1.559 4.850 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.210 4.706 2.749 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.867 3.249 3.713 1.00 0.00 H new ATOM 0 HD13 ILE A 39 1.790 4.592 4.428 1.00 0.00 H new ATOM 576 N ASP A 40 4.248 2.276 7.451 1.00 0.00 N ATOM 577 CA ASP A 40 4.591 1.536 8.656 1.00 0.00 C ATOM 578 C ASP A 40 3.282 0.896 9.121 1.00 0.00 C ATOM 579 O ASP A 40 2.218 1.283 8.639 1.00 0.00 O ATOM 580 CB ASP A 40 5.076 2.497 9.762 1.00 0.00 C ATOM 581 CG ASP A 40 6.329 3.313 9.445 1.00 0.00 C ATOM 582 OD1 ASP A 40 7.128 2.866 8.600 1.00 0.00 O ATOM 583 OD2 ASP A 40 6.483 4.366 10.107 1.00 0.00 O ATOM 0 H ASP A 40 3.478 2.922 7.628 1.00 0.00 H new ATOM 0 HA ASP A 40 5.381 0.811 8.460 1.00 0.00 H new ATOM 0 HB2 ASP A 40 4.266 3.189 9.994 1.00 0.00 H new ATOM 0 HB3 ASP A 40 5.266 1.914 10.663 1.00 0.00 H new ATOM 588 N LYS A 41 3.313 -0.006 10.109 1.00 0.00 N ATOM 589 CA LYS A 41 2.100 -0.618 10.665 1.00 0.00 C ATOM 590 C LYS A 41 1.075 0.471 11.016 1.00 0.00 C ATOM 591 O LYS A 41 -0.067 0.447 10.548 1.00 0.00 O ATOM 592 CB LYS A 41 2.481 -1.504 11.865 1.00 0.00 C ATOM 593 CG LYS A 41 1.286 -2.265 12.468 1.00 0.00 C ATOM 594 CD LYS A 41 1.101 -2.036 13.977 1.00 0.00 C ATOM 595 CE LYS A 41 0.615 -0.611 14.296 1.00 0.00 C ATOM 596 NZ LYS A 41 0.258 -0.445 15.722 1.00 0.00 N ATOM 0 H LYS A 41 4.176 -0.331 10.544 1.00 0.00 H new ATOM 0 HA LYS A 41 1.623 -1.263 9.927 1.00 0.00 H new ATOM 0 HB2 LYS A 41 3.238 -2.222 11.551 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.933 -0.882 12.637 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.376 -1.962 11.950 1.00 0.00 H new ATOM 0 HG3 LYS A 41 1.417 -3.332 12.285 1.00 0.00 H new ATOM 0 HD2 LYS A 41 0.383 -2.758 14.367 1.00 0.00 H new ATOM 0 HD3 LYS A 41 2.046 -2.218 14.489 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.395 0.104 14.034 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.252 -0.378 13.677 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.063 0.530 15.888 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.505 -1.108 15.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.091 -0.641 16.313 1.00 0.00 H new ATOM 610 N LYS A 42 1.531 1.473 11.776 1.00 0.00 N ATOM 611 CA LYS A 42 0.773 2.647 12.211 1.00 0.00 C ATOM 612 C LYS A 42 0.263 3.536 11.064 1.00 0.00 C ATOM 613 O LYS A 42 -0.351 4.563 11.331 1.00 0.00 O ATOM 614 CB LYS A 42 1.655 3.487 13.156 1.00 0.00 C ATOM 615 CG LYS A 42 2.938 3.936 12.440 1.00 0.00 C ATOM 616 CD LYS A 42 3.703 5.058 13.152 1.00 0.00 C ATOM 617 CE LYS A 42 4.963 5.278 12.302 1.00 0.00 C ATOM 618 NZ LYS A 42 5.814 6.403 12.724 1.00 0.00 N ATOM 0 H LYS A 42 2.491 1.485 12.122 1.00 0.00 H new ATOM 0 HA LYS A 42 -0.117 2.271 12.715 1.00 0.00 H new ATOM 0 HB2 LYS A 42 1.100 4.359 13.501 1.00 0.00 H new ATOM 0 HB3 LYS A 42 1.911 2.902 14.040 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.598 3.076 12.331 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.680 4.270 11.435 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.104 5.967 13.214 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.960 4.775 14.173 1.00 0.00 H new ATOM 0 HE2 LYS A 42 5.559 4.365 12.321 1.00 0.00 H new ATOM 0 HE3 LYS A 42 4.660 5.440 11.267 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 6.637 6.472 12.092 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.268 7.287 12.679 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 6.139 6.246 13.699 1.00 0.00 H new ATOM 632 N SER A 43 0.558 3.180 9.814 1.00 0.00 N ATOM 633 CA SER A 43 0.364 3.980 8.615 1.00 0.00 C ATOM 634 C SER A 43 -0.029 3.088 7.427 1.00 0.00 C ATOM 635 O SER A 43 0.087 3.491 6.273 1.00 0.00 O ATOM 636 CB SER A 43 1.698 4.650 8.329 1.00 0.00 C ATOM 637 OG SER A 43 1.901 5.789 9.142 1.00 0.00 O ATOM 0 H SER A 43 0.964 2.268 9.604 1.00 0.00 H new ATOM 0 HA SER A 43 -0.434 4.709 8.760 1.00 0.00 H new ATOM 0 HB2 SER A 43 2.505 3.937 8.495 1.00 0.00 H new ATOM 0 HB3 SER A 43 1.741 4.941 7.279 1.00 0.00 H new ATOM 0 HG SER A 43 2.769 6.191 8.931 1.00 0.00 H new ATOM 643 N ALA A 44 -0.488 1.876 7.721 1.00 0.00 N ATOM 644 CA ALA A 44 -0.825 0.827 6.770 1.00 0.00 C ATOM 645 C ALA A 44 -2.052 0.108 7.298 1.00 0.00 C ATOM 646 O ALA A 44 -3.116 0.105 6.674 1.00 0.00 O ATOM 647 CB ALA A 44 0.332 -0.164 6.655 1.00 0.00 C ATOM 0 H ALA A 44 -0.643 1.584 8.686 1.00 0.00 H new ATOM 0 HA ALA A 44 -1.016 1.254 5.786 1.00 0.00 H new ATOM 0 HB1 ALA A 44 0.072 -0.946 5.941 1.00 0.00 H new ATOM 0 HB2 ALA A 44 1.225 0.358 6.312 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.526 -0.612 7.630 1.00 0.00 H new ATOM 653 N HIS A 45 -1.870 -0.445 8.500 1.00 0.00 N ATOM 654 CA HIS A 45 -2.896 -1.195 9.220 1.00 0.00 C ATOM 655 C HIS A 45 -3.732 -0.254 10.089 1.00 0.00 C ATOM 656 O HIS A 45 -4.715 -0.693 10.678 1.00 0.00 O ATOM 657 CB HIS A 45 -2.263 -2.305 10.079 1.00 0.00 C ATOM 658 CG HIS A 45 -2.120 -3.654 9.410 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.847 -4.784 9.718 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.059 -4.059 8.648 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.226 -5.837 9.153 1.00 0.00 C ATOM 662 NE2 HIS A 45 -1.123 -5.452 8.493 1.00 0.00 N ATOM 0 H HIS A 45 -0.988 -0.381 9.008 1.00 0.00 H new ATOM 0 HA HIS A 45 -3.552 -1.666 8.488 1.00 0.00 H new ATOM 0 HB2 HIS A 45 -1.275 -1.972 10.399 1.00 0.00 H new ATOM 0 HB3 HIS A 45 -2.864 -2.429 10.980 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -3.702 -4.817 10.274 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -0.298 -3.414 8.234 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -2.571 -6.858 9.222 1.00 0.00 H new ATOM 670 N LYS A 46 -3.361 1.031 10.176 1.00 0.00 N ATOM 671 CA LYS A 46 -4.202 2.010 10.852 1.00 0.00 C ATOM 672 C LYS A 46 -5.515 2.138 10.089 1.00 0.00 C ATOM 673 O LYS A 46 -6.586 2.122 10.683 1.00 0.00 O ATOM 674 CB LYS A 46 -3.467 3.348 11.040 1.00 0.00 C ATOM 675 CG LYS A 46 -3.156 4.190 9.789 1.00 0.00 C ATOM 676 CD LYS A 46 -4.272 5.177 9.418 1.00 0.00 C ATOM 677 CE LYS A 46 -3.878 5.972 8.163 1.00 0.00 C ATOM 678 NZ LYS A 46 -5.052 6.556 7.484 1.00 0.00 N ATOM 0 H LYS A 46 -2.495 1.407 9.790 1.00 0.00 H new ATOM 0 HA LYS A 46 -4.434 1.672 11.862 1.00 0.00 H new ATOM 0 HB2 LYS A 46 -4.062 3.963 11.715 1.00 0.00 H new ATOM 0 HB3 LYS A 46 -2.523 3.141 11.545 1.00 0.00 H new ATOM 0 HG2 LYS A 46 -2.233 4.745 9.955 1.00 0.00 H new ATOM 0 HG3 LYS A 46 -2.979 3.522 8.946 1.00 0.00 H new ATOM 0 HD2 LYS A 46 -5.201 4.637 9.239 1.00 0.00 H new ATOM 0 HD3 LYS A 46 -4.455 5.860 10.248 1.00 0.00 H new ATOM 0 HE2 LYS A 46 -3.187 6.768 8.441 1.00 0.00 H new ATOM 0 HE3 LYS A 46 -3.348 5.317 7.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 -4.738 7.292 6.819 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 -5.558 5.811 6.963 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 -5.688 6.977 8.191 1.00 0.00 H new ATOM 692 N ASP A 47 -5.361 2.269 8.769 1.00 0.00 N ATOM 693 CA ASP A 47 -6.348 2.422 7.723 1.00 0.00 C ATOM 694 C ASP A 47 -5.617 3.108 6.560 1.00 0.00 C ATOM 695 O ASP A 47 -5.803 4.302 6.313 1.00 0.00 O ATOM 696 CB ASP A 47 -7.587 3.234 8.153 1.00 0.00 C ATOM 697 CG ASP A 47 -8.846 2.401 8.375 1.00 0.00 C ATOM 698 OD1 ASP A 47 -9.062 1.464 7.573 1.00 0.00 O ATOM 699 OD2 ASP A 47 -9.621 2.773 9.281 1.00 0.00 O ATOM 0 H ASP A 47 -4.422 2.269 8.371 1.00 0.00 H new ATOM 0 HA ASP A 47 -6.748 1.446 7.448 1.00 0.00 H new ATOM 0 HB2 ASP A 47 -7.353 3.768 9.074 1.00 0.00 H new ATOM 0 HB3 ASP A 47 -7.794 3.986 7.392 1.00 0.00 H new ATOM 704 N ALA A 48 -4.700 2.391 5.905 1.00 0.00 N ATOM 705 CA ALA A 48 -4.132 2.817 4.625 1.00 0.00 C ATOM 706 C ALA A 48 -4.421 1.749 3.567 1.00 0.00 C ATOM 707 O ALA A 48 -5.339 1.896 2.757 1.00 0.00 O ATOM 708 CB ALA A 48 -2.639 3.174 4.766 1.00 0.00 C ATOM 0 H ALA A 48 -4.332 1.503 6.246 1.00 0.00 H new ATOM 0 HA ALA A 48 -4.609 3.738 4.291 1.00 0.00 H new ATOM 0 HB1 ALA A 48 -2.247 3.486 3.798 1.00 0.00 H new ATOM 0 HB2 ALA A 48 -2.525 3.987 5.483 1.00 0.00 H new ATOM 0 HB3 ALA A 48 -2.088 2.301 5.116 1.00 0.00 H new ATOM 714 N CYS A 49 -3.649 0.661 3.574 1.00 0.00 N ATOM 715 CA CYS A 49 -3.803 -0.395 2.585 1.00 0.00 C ATOM 716 C CYS A 49 -5.119 -1.132 2.846 1.00 0.00 C ATOM 717 O CYS A 49 -5.949 -1.291 1.949 1.00 0.00 O ATOM 718 CB CYS A 49 -2.646 -1.361 2.627 1.00 0.00 C ATOM 719 SG CYS A 49 -1.007 -0.625 2.897 1.00 0.00 S ATOM 0 H CYS A 49 -2.911 0.492 4.257 1.00 0.00 H new ATOM 0 HA CYS A 49 -3.818 0.053 1.592 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -2.832 -2.086 3.419 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -2.625 -1.913 1.688 1.00 0.00 H new ATOM 724 N LYS A 50 -5.348 -1.570 4.090 1.00 0.00 N ATOM 725 CA LYS A 50 -6.544 -2.319 4.463 1.00 0.00 C ATOM 726 C LYS A 50 -7.734 -1.364 4.660 1.00 0.00 C ATOM 727 O LYS A 50 -8.458 -1.451 5.647 1.00 0.00 O ATOM 728 CB LYS A 50 -6.235 -3.186 5.699 1.00 0.00 C ATOM 729 CG LYS A 50 -7.291 -4.264 6.008 1.00 0.00 C ATOM 730 CD LYS A 50 -7.225 -5.457 5.038 1.00 0.00 C ATOM 731 CE LYS A 50 -8.470 -6.356 5.127 1.00 0.00 C ATOM 732 NZ LYS A 50 -8.694 -6.896 6.484 1.00 0.00 N ATOM 0 H LYS A 50 -4.704 -1.412 4.865 1.00 0.00 H new ATOM 0 HA LYS A 50 -6.837 -2.998 3.662 1.00 0.00 H new ATOM 0 HB2 LYS A 50 -5.271 -3.673 5.553 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -6.135 -2.535 6.567 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -7.151 -4.622 7.028 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -8.284 -3.818 5.961 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -7.120 -5.087 4.018 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -6.336 -6.050 5.255 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -9.346 -5.786 4.819 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -8.365 -7.183 4.425 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -9.526 -7.521 6.476 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -7.858 -7.436 6.785 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -8.856 -6.112 7.147 1.00 0.00 H new ATOM 746 N THR A 51 -7.947 -0.481 3.685 1.00 0.00 N ATOM 747 CA THR A 51 -9.000 0.521 3.670 1.00 0.00 C ATOM 748 C THR A 51 -9.439 0.697 2.229 1.00 0.00 C ATOM 749 O THR A 51 -10.603 0.498 1.903 1.00 0.00 O ATOM 750 CB THR A 51 -8.478 1.853 4.225 1.00 0.00 C ATOM 751 OG1 THR A 51 -7.698 1.583 5.351 1.00 0.00 O ATOM 752 CG2 THR A 51 -9.609 2.813 4.600 1.00 0.00 C ATOM 0 H THR A 51 -7.362 -0.447 2.850 1.00 0.00 H new ATOM 0 HA THR A 51 -9.836 0.203 4.293 1.00 0.00 H new ATOM 0 HB THR A 51 -7.891 2.342 3.447 1.00 0.00 H new ATOM 0 HG1 THR A 51 -8.269 1.242 6.070 1.00 0.00 H new ATOM 0 HG21 THR A 51 -9.186 3.740 4.987 1.00 0.00 H new ATOM 0 HG22 THR A 51 -10.210 3.030 3.717 1.00 0.00 H new ATOM 0 HG23 THR A 51 -10.238 2.354 5.363 1.00 0.00 H new ATOM 760 N CYS A 52 -8.485 1.070 1.374 1.00 0.00 N ATOM 761 CA CYS A 52 -8.746 1.435 -0.005 1.00 0.00 C ATOM 762 C CYS A 52 -9.495 0.342 -0.752 1.00 0.00 C ATOM 763 O CYS A 52 -10.501 0.605 -1.405 1.00 0.00 O ATOM 764 CB CYS A 52 -7.443 1.726 -0.696 1.00 0.00 C ATOM 765 SG CYS A 52 -7.424 3.450 -1.239 1.00 0.00 S ATOM 0 H CYS A 52 -7.499 1.125 1.631 1.00 0.00 H new ATOM 0 HA CYS A 52 -9.379 2.322 -0.005 1.00 0.00 H new ATOM 0 HB2 CYS A 52 -6.610 1.537 -0.019 1.00 0.00 H new ATOM 0 HB3 CYS A 52 -7.316 1.062 -1.551 1.00 0.00 H new ATOM 770 N HIS A 53 -9.012 -0.899 -0.652 1.00 0.00 N ATOM 771 CA HIS A 53 -9.420 -1.985 -1.534 1.00 0.00 C ATOM 772 C HIS A 53 -10.854 -2.501 -1.249 1.00 0.00 C ATOM 773 O HIS A 53 -11.161 -3.635 -1.614 1.00 0.00 O ATOM 774 CB HIS A 53 -8.355 -3.109 -1.487 1.00 0.00 C ATOM 775 CG HIS A 53 -6.907 -2.657 -1.562 1.00 0.00 C ATOM 776 ND1 HIS A 53 -6.126 -2.327 -0.477 1.00 0.00 N ATOM 777 CD2 HIS A 53 -6.133 -2.451 -2.679 1.00 0.00 C ATOM 778 CE1 HIS A 53 -4.934 -1.926 -0.941 1.00 0.00 C ATOM 779 NE2 HIS A 53 -4.882 -1.971 -2.274 1.00 0.00 N ATOM 0 H HIS A 53 -8.324 -1.176 0.048 1.00 0.00 H new ATOM 0 HA HIS A 53 -9.473 -1.596 -2.551 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -8.491 -3.673 -0.565 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -8.544 -3.796 -2.312 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -6.404 -2.378 0.503 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -6.439 -2.630 -3.699 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -4.116 -1.606 -0.313 1.00 0.00 H new ATOM 787 N LYS A 54 -11.722 -1.686 -0.623 1.00 0.00 N ATOM 788 CA LYS A 54 -13.073 -1.975 -0.136 1.00 0.00 C ATOM 789 C LYS A 54 -13.790 -3.089 -0.899 1.00 0.00 C ATOM 790 O LYS A 54 -14.110 -4.127 -0.327 1.00 0.00 O ATOM 791 CB LYS A 54 -13.952 -0.717 -0.173 1.00 0.00 C ATOM 792 CG LYS A 54 -13.479 0.443 0.698 1.00 0.00 C ATOM 793 CD LYS A 54 -13.515 0.178 2.209 1.00 0.00 C ATOM 794 CE LYS A 54 -14.936 -0.039 2.750 1.00 0.00 C ATOM 795 NZ LYS A 54 -14.984 0.052 4.224 1.00 0.00 N ATOM 0 H LYS A 54 -11.466 -0.718 -0.430 1.00 0.00 H new ATOM 0 HA LYS A 54 -12.930 -2.320 0.888 1.00 0.00 H new ATOM 0 HB2 LYS A 54 -14.016 -0.371 -1.205 1.00 0.00 H new ATOM 0 HB3 LYS A 54 -14.961 -0.991 0.135 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -12.458 0.698 0.414 1.00 0.00 H new ATOM 0 HG3 LYS A 54 -14.097 1.315 0.483 1.00 0.00 H new ATOM 0 HD2 LYS A 54 -12.910 -0.701 2.432 1.00 0.00 H new ATOM 0 HD3 LYS A 54 -13.059 1.020 2.730 1.00 0.00 H new ATOM 0 HE2 LYS A 54 -15.606 0.704 2.318 1.00 0.00 H new ATOM 0 HE3 LYS A 54 -15.299 -1.017 2.435 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 -15.960 -0.100 4.550 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 -14.364 -0.674 4.637 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 -14.662 0.994 4.524 1.00 0.00 H new ATOM 809 N SER A 55 -14.096 -2.820 -2.172 1.00 0.00 N ATOM 810 CA SER A 55 -14.869 -3.699 -3.038 1.00 0.00 C ATOM 811 C SER A 55 -14.001 -4.174 -4.203 1.00 0.00 C ATOM 812 O SER A 55 -14.531 -4.457 -5.278 1.00 0.00 O ATOM 813 CB SER A 55 -16.116 -2.946 -3.527 1.00 0.00 C ATOM 814 OG SER A 55 -16.956 -3.803 -4.275 1.00 0.00 O ATOM 0 H SER A 55 -13.802 -1.960 -2.636 1.00 0.00 H new ATOM 0 HA SER A 55 -15.193 -4.583 -2.489 1.00 0.00 H new ATOM 0 HB2 SER A 55 -16.663 -2.546 -2.673 1.00 0.00 H new ATOM 0 HB3 SER A 55 -15.817 -2.096 -4.140 1.00 0.00 H new ATOM 0 HG SER A 55 -16.421 -4.290 -4.937 1.00 0.00 H new ATOM 820 N ASN A 56 -12.684 -4.250 -3.995 1.00 0.00 N ATOM 821 CA ASN A 56 -11.773 -4.856 -4.957 1.00 0.00 C ATOM 822 C ASN A 56 -11.614 -6.316 -4.522 1.00 0.00 C ATOM 823 O ASN A 56 -12.547 -6.888 -3.958 1.00 0.00 O ATOM 824 CB ASN A 56 -10.450 -4.070 -4.997 1.00 0.00 C ATOM 825 CG ASN A 56 -10.632 -2.591 -5.345 1.00 0.00 C ATOM 826 OD1 ASN A 56 -11.686 -2.160 -5.800 1.00 0.00 O ATOM 827 ND2 ASN A 56 -9.600 -1.781 -5.125 1.00 0.00 N ATOM 0 H ASN A 56 -12.225 -3.893 -3.157 1.00 0.00 H new ATOM 0 HA ASN A 56 -12.149 -4.826 -5.980 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -9.959 -4.150 -4.027 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -9.785 -4.529 -5.729 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -9.679 -0.786 -5.335 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -8.730 -2.155 -4.746 1.00 0.00 H new ATOM 834 N ASN A 57 -10.446 -6.932 -4.724 1.00 0.00 N ATOM 835 CA ASN A 57 -10.188 -8.214 -4.077 1.00 0.00 C ATOM 836 C ASN A 57 -10.081 -7.990 -2.562 1.00 0.00 C ATOM 837 O ASN A 57 -9.643 -6.923 -2.128 1.00 0.00 O ATOM 838 CB ASN A 57 -8.949 -8.904 -4.664 1.00 0.00 C ATOM 839 CG ASN A 57 -7.666 -8.531 -3.932 1.00 0.00 C ATOM 840 OD1 ASN A 57 -7.361 -9.119 -2.899 1.00 0.00 O ATOM 841 ND2 ASN A 57 -6.919 -7.571 -4.462 1.00 0.00 N ATOM 0 H ASN A 57 -9.690 -6.577 -5.310 1.00 0.00 H new ATOM 0 HA ASN A 57 -11.017 -8.895 -4.268 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -9.086 -9.985 -4.621 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -8.853 -8.636 -5.716 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -6.049 -7.293 -4.008 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -7.215 -7.111 -5.323 1.00 0.00 H new ATOM 848 N GLY A 58 -10.502 -8.976 -1.765 1.00 0.00 N ATOM 849 CA GLY A 58 -10.571 -8.877 -0.314 1.00 0.00 C ATOM 850 C GLY A 58 -9.854 -10.062 0.336 1.00 0.00 C ATOM 851 O GLY A 58 -10.437 -11.144 0.405 1.00 0.00 O ATOM 0 H GLY A 58 -10.809 -9.881 -2.122 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -10.115 -7.943 0.015 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -11.613 -8.854 0.006 1.00 0.00 H new ATOM 855 N PRO A 59 -8.605 -9.902 0.805 1.00 0.00 N ATOM 856 CA PRO A 59 -7.866 -10.985 1.433 1.00 0.00 C ATOM 857 C PRO A 59 -8.351 -11.229 2.859 1.00 0.00 C ATOM 858 O PRO A 59 -9.188 -10.500 3.393 1.00 0.00 O ATOM 859 CB PRO A 59 -6.398 -10.550 1.380 1.00 0.00 C ATOM 860 CG PRO A 59 -6.504 -9.029 1.497 1.00 0.00 C ATOM 861 CD PRO A 59 -7.785 -8.704 0.722 1.00 0.00 C ATOM 0 HA PRO A 59 -8.011 -11.936 0.921 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.817 -10.981 2.195 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -5.917 -10.854 0.450 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -6.571 -8.709 2.537 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -5.636 -8.531 1.066 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -8.299 -7.846 1.156 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.563 -8.452 -0.315 1.00 0.00 H new ATOM 869 N THR A 60 -7.883 -12.342 3.426 1.00 0.00 N ATOM 870 CA THR A 60 -8.811 -13.265 4.060 1.00 0.00 C ATOM 871 C THR A 60 -8.102 -14.092 5.139 1.00 0.00 C ATOM 872 O THR A 60 -8.571 -14.174 6.272 1.00 0.00 O ATOM 873 CB THR A 60 -9.457 -14.079 2.922 1.00 0.00 C ATOM 874 OG1 THR A 60 -10.549 -14.834 3.364 1.00 0.00 O ATOM 875 CG2 THR A 60 -8.507 -14.999 2.145 1.00 0.00 C ATOM 0 H THR A 60 -6.901 -12.616 3.458 1.00 0.00 H new ATOM 0 HA THR A 60 -9.606 -12.760 4.609 1.00 0.00 H new ATOM 0 HB THR A 60 -9.784 -13.305 2.228 1.00 0.00 H new ATOM 0 HG1 THR A 60 -10.929 -15.332 2.610 1.00 0.00 H new ATOM 0 HG21 THR A 60 -9.063 -15.524 1.369 1.00 0.00 H new ATOM 0 HG22 THR A 60 -7.718 -14.403 1.686 1.00 0.00 H new ATOM 0 HG23 THR A 60 -8.064 -15.724 2.827 1.00 0.00 H new ATOM 883 N LYS A 61 -6.938 -14.660 4.810 1.00 0.00 N ATOM 884 CA LYS A 61 -6.045 -15.330 5.745 1.00 0.00 C ATOM 885 C LYS A 61 -4.662 -14.708 5.564 1.00 0.00 C ATOM 886 O LYS A 61 -3.722 -15.372 5.137 1.00 0.00 O ATOM 887 CB LYS A 61 -6.049 -16.843 5.476 1.00 0.00 C ATOM 888 CG LYS A 61 -7.404 -17.511 5.754 1.00 0.00 C ATOM 889 CD LYS A 61 -7.772 -17.449 7.246 1.00 0.00 C ATOM 890 CE LYS A 61 -8.968 -18.341 7.610 1.00 0.00 C ATOM 891 NZ LYS A 61 -8.646 -19.783 7.533 1.00 0.00 N ATOM 0 H LYS A 61 -6.585 -14.663 3.853 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.365 -15.201 6.779 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -5.772 -17.020 4.437 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -5.286 -17.316 6.094 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.180 -17.019 5.167 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -7.370 -18.551 5.430 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -6.909 -17.749 7.840 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.001 -16.418 7.515 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -9.302 -18.100 8.619 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -9.798 -18.121 6.939 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -9.439 -20.337 7.916 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.485 -20.050 6.541 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -7.788 -19.977 8.088 1.00 0.00 H new ATOM 905 N CYS A 62 -4.579 -13.405 5.846 1.00 0.00 N ATOM 906 CA CYS A 62 -3.434 -12.563 5.535 1.00 0.00 C ATOM 907 C CYS A 62 -3.051 -12.768 4.064 1.00 0.00 C ATOM 908 O CYS A 62 -3.932 -12.752 3.203 1.00 0.00 O ATOM 909 CB CYS A 62 -2.309 -12.798 6.524 1.00 0.00 C ATOM 910 SG CYS A 62 -2.887 -12.759 8.246 1.00 0.00 S ATOM 0 H CYS A 62 -5.332 -12.897 6.311 1.00 0.00 H new ATOM 0 HA CYS A 62 -3.683 -11.508 5.648 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -1.845 -13.763 6.320 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -1.540 -12.038 6.384 1.00 0.00 H new ATOM 915 N GLY A 63 -1.763 -12.951 3.766 1.00 0.00 N ATOM 916 CA GLY A 63 -1.298 -13.537 2.512 1.00 0.00 C ATOM 917 C GLY A 63 -1.220 -12.521 1.374 1.00 0.00 C ATOM 918 O GLY A 63 -0.244 -12.491 0.633 1.00 0.00 O ATOM 0 H GLY A 63 -1.006 -12.692 4.398 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -0.313 -13.979 2.666 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -1.969 -14.346 2.224 1.00 0.00 H new ATOM 922 N GLY A 64 -2.252 -11.682 1.251 1.00 0.00 N ATOM 923 CA GLY A 64 -2.402 -10.666 0.219 1.00 0.00 C ATOM 924 C GLY A 64 -1.117 -9.892 -0.086 1.00 0.00 C ATOM 925 O GLY A 64 -0.812 -9.603 -1.239 1.00 0.00 O ATOM 0 H GLY A 64 -3.039 -11.697 1.900 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -2.753 -11.142 -0.697 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -3.174 -9.961 0.528 1.00 0.00 H new ATOM 929 N CYS A 65 -0.399 -9.510 0.971 1.00 0.00 N ATOM 930 CA CYS A 65 0.608 -8.461 0.930 1.00 0.00 C ATOM 931 C CYS A 65 1.941 -9.006 1.447 1.00 0.00 C ATOM 932 O CYS A 65 2.960 -8.908 0.768 1.00 0.00 O ATOM 933 CB CYS A 65 0.099 -7.305 1.755 1.00 0.00 C ATOM 934 SG CYS A 65 -1.594 -6.855 1.247 1.00 0.00 S ATOM 0 H CYS A 65 -0.507 -9.931 1.894 1.00 0.00 H new ATOM 0 HA CYS A 65 0.785 -8.114 -0.088 1.00 0.00 H new ATOM 0 HB2 CYS A 65 0.109 -7.572 2.812 1.00 0.00 H new ATOM 0 HB3 CYS A 65 0.761 -6.447 1.637 1.00 0.00 H new ATOM 939 N HIS A 66 1.933 -9.580 2.657 1.00 0.00 N ATOM 940 CA HIS A 66 3.109 -10.194 3.255 1.00 0.00 C ATOM 941 C HIS A 66 3.422 -11.501 2.531 1.00 0.00 C ATOM 942 O HIS A 66 2.594 -12.408 2.533 1.00 0.00 O ATOM 943 CB HIS A 66 2.863 -10.497 4.740 1.00 0.00 C ATOM 944 CG HIS A 66 2.608 -9.283 5.589 1.00 0.00 C ATOM 945 ND1 HIS A 66 3.551 -8.370 5.994 1.00 0.00 N ATOM 946 CD2 HIS A 66 1.401 -8.875 6.082 1.00 0.00 C ATOM 947 CE1 HIS A 66 2.906 -7.416 6.690 1.00 0.00 C ATOM 948 NE2 HIS A 66 1.597 -7.686 6.777 1.00 0.00 N ATOM 0 H HIS A 66 1.102 -9.628 3.246 1.00 0.00 H new ATOM 0 HA HIS A 66 3.946 -9.502 3.165 1.00 0.00 H new ATOM 0 HB2 HIS A 66 2.009 -11.170 4.824 1.00 0.00 H new ATOM 0 HB3 HIS A 66 3.728 -11.028 5.138 1.00 0.00 H new ATOM 0 HD1 HIS A 66 4.552 -8.408 5.803 1.00 0.00 H new ATOM 0 HD2 HIS A 66 0.458 -9.387 5.954 1.00 0.00 H new ATOM 0 HE1 HIS A 66 3.381 -6.547 7.121 1.00 0.00 H new ATOM 956 N ILE A 67 4.628 -11.626 1.981 1.00 0.00 N ATOM 957 CA ILE A 67 5.095 -12.845 1.346 1.00 0.00 C ATOM 958 C ILE A 67 5.579 -13.799 2.445 1.00 0.00 C ATOM 959 O ILE A 67 6.779 -13.960 2.674 1.00 0.00 O ATOM 960 CB ILE A 67 6.169 -12.497 0.296 1.00 0.00 C ATOM 961 CG1 ILE A 67 5.703 -11.385 -0.669 1.00 0.00 C ATOM 962 CG2 ILE A 67 6.598 -13.744 -0.494 1.00 0.00 C ATOM 963 CD1 ILE A 67 4.443 -11.722 -1.473 1.00 0.00 C ATOM 0 H ILE A 67 5.313 -10.871 1.966 1.00 0.00 H new ATOM 0 HA ILE A 67 4.300 -13.355 0.802 1.00 0.00 H new ATOM 0 HB ILE A 67 7.031 -12.117 0.845 1.00 0.00 H new ATOM 0 HG12 ILE A 67 5.519 -10.477 -0.094 1.00 0.00 H new ATOM 0 HG13 ILE A 67 6.513 -11.163 -1.364 1.00 0.00 H new ATOM 0 HG21 ILE A 67 7.356 -13.467 -1.227 1.00 0.00 H new ATOM 0 HG22 ILE A 67 7.009 -14.485 0.191 1.00 0.00 H new ATOM 0 HG23 ILE A 67 5.733 -14.165 -1.007 1.00 0.00 H new ATOM 0 HD11 ILE A 67 4.191 -10.884 -2.123 1.00 0.00 H new ATOM 0 HD12 ILE A 67 4.625 -12.609 -2.079 1.00 0.00 H new ATOM 0 HD13 ILE A 67 3.616 -11.913 -0.790 1.00 0.00 H new ATOM 975 N LYS A 68 4.631 -14.423 3.146 1.00 0.00 N ATOM 976 CA LYS A 68 4.872 -15.498 4.089 1.00 0.00 C ATOM 977 C LYS A 68 3.562 -16.274 4.211 1.00 0.00 C ATOM 978 O LYS A 68 3.624 -17.434 4.673 1.00 0.00 O ATOM 979 CB LYS A 68 5.315 -14.931 5.448 1.00 0.00 C ATOM 980 CG LYS A 68 6.037 -15.979 6.312 1.00 0.00 C ATOM 981 CD LYS A 68 7.479 -16.260 5.856 1.00 0.00 C ATOM 982 CE LYS A 68 8.419 -15.102 6.229 1.00 0.00 C ATOM 983 NZ LYS A 68 9.778 -15.287 5.687 1.00 0.00 N ATOM 984 OXT LYS A 68 2.528 -15.675 3.839 1.00 0.00 O ATOM 0 H LYS A 68 3.644 -14.180 3.065 1.00 0.00 H new ATOM 0 HA LYS A 68 5.673 -16.154 3.748 1.00 0.00 H new ATOM 0 HB2 LYS A 68 5.976 -14.080 5.286 1.00 0.00 H new ATOM 0 HB3 LYS A 68 4.443 -14.559 5.986 1.00 0.00 H new ATOM 0 HG2 LYS A 68 6.051 -15.638 7.347 1.00 0.00 H new ATOM 0 HG3 LYS A 68 5.470 -16.909 6.291 1.00 0.00 H new ATOM 0 HD2 LYS A 68 7.835 -17.182 6.315 1.00 0.00 H new ATOM 0 HD3 LYS A 68 7.498 -16.413 4.777 1.00 0.00 H new ATOM 0 HE2 LYS A 68 8.005 -14.166 5.854 1.00 0.00 H new ATOM 0 HE3 LYS A 68 8.472 -15.015 7.314 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 10.375 -14.482 5.964 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 10.185 -16.166 6.064 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 9.733 -15.343 4.649 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.718 7.075 -4.574 1.00 0.00 FE HETATM 1000 CHA HEC A 69 7.481 6.773 -2.560 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.320 9.388 -6.476 1.00 0.00 C HETATM 1002 CHC HEC A 69 2.103 6.978 -6.778 1.00 0.00 C HETATM 1003 CHD HEC A 69 2.884 5.267 -2.302 1.00 0.00 C HETATM 1004 NA HEC A 69 6.547 7.924 -4.521 1.00 0.00 N HETATM 1005 C1A HEC A 69 7.556 7.600 -3.654 1.00 0.00 C HETATM 1006 C2A HEC A 69 8.764 8.238 -4.124 1.00 0.00 C HETATM 1007 C3A HEC A 69 8.386 9.098 -5.126 1.00 0.00 C HETATM 1008 C4A HEC A 69 7.002 8.815 -5.430 1.00 0.00 C HETATM 1009 CMA HEC A 69 9.274 10.092 -5.837 1.00 0.00 C HETATM 1010 CAA HEC A 69 10.185 7.929 -3.687 1.00 0.00 C HETATM 1011 CBA HEC A 69 11.150 7.516 -4.816 1.00 0.00 C HETATM 1012 CGA HEC A 69 10.744 6.280 -5.643 1.00 0.00 C HETATM 1013 O1A HEC A 69 11.303 6.109 -6.750 1.00 0.00 O HETATM 1014 O2A HEC A 69 9.886 5.484 -5.204 1.00 0.00 O HETATM 1015 NB HEC A 69 4.293 7.993 -6.297 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.074 8.944 -6.869 1.00 0.00 C HETATM 1017 C2B HEC A 69 4.387 9.449 -8.035 1.00 0.00 C HETATM 1018 C3B HEC A 69 3.245 8.698 -8.199 1.00 0.00 C HETATM 1019 C4B HEC A 69 3.174 7.805 -7.056 1.00 0.00 C HETATM 1020 CMB HEC A 69 4.855 10.590 -8.909 1.00 0.00 C HETATM 1021 CAB HEC A 69 2.324 8.713 -9.416 1.00 0.00 C HETATM 1022 CBB HEC A 69 3.096 8.501 -10.728 1.00 0.00 C HETATM 1023 NC HEC A 69 2.863 6.268 -4.552 1.00 0.00 N HETATM 1024 C1C HEC A 69 1.967 6.346 -5.563 1.00 0.00 C HETATM 1025 C2C HEC A 69 0.734 5.732 -5.128 1.00 0.00 C HETATM 1026 C3C HEC A 69 0.929 5.282 -3.841 1.00 0.00 C HETATM 1027 C4C HEC A 69 2.300 5.602 -3.501 1.00 0.00 C HETATM 1028 CMC HEC A 69 -0.574 5.815 -5.878 1.00 0.00 C HETATM 1029 CAC HEC A 69 -0.129 4.759 -2.876 1.00 0.00 C HETATM 1030 CBC HEC A 69 -0.776 3.426 -3.268 1.00 0.00 C HETATM 1031 ND HEC A 69 5.100 6.228 -2.796 1.00 0.00 N HETATM 1032 C1D HEC A 69 4.197 5.545 -2.047 1.00 0.00 C HETATM 1033 C2D HEC A 69 4.853 5.089 -0.853 1.00 0.00 C HETATM 1034 C3D HEC A 69 6.168 5.469 -0.945 1.00 0.00 C HETATM 1035 C4D HEC A 69 6.304 6.197 -2.178 1.00 0.00 C HETATM 1036 CMD HEC A 69 4.201 4.303 0.253 1.00 0.00 C HETATM 1037 CAD HEC A 69 7.238 5.284 0.099 1.00 0.00 C HETATM 1038 CBD HEC A 69 8.017 3.974 -0.016 1.00 0.00 C HETATM 1039 CGD HEC A 69 9.127 3.955 1.030 1.00 0.00 C HETATM 1040 O1D HEC A 69 8.871 4.388 2.179 1.00 0.00 O HETATM 1041 O2D HEC A 69 10.301 3.692 0.679 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.379 4.881 0.675 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 3.817 3.364 -0.146 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 4.934 4.094 1.032 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 -0.873 6.859 -5.974 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 -0.453 5.380 -6.870 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 -1.342 5.266 -5.332 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 4.937 11.497 -8.310 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 5.829 10.347 -9.334 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 4.137 10.750 -9.714 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 9.681 10.798 -5.114 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 10.091 9.564 -6.328 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 8.691 10.632 -6.583 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 7.348 3.126 0.131 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 8.441 3.876 -1.015 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 -1.267 3.530 -4.236 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 -0.009 2.654 -3.332 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 -1.513 3.144 -2.516 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 3.832 9.296 -10.850 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 3.604 7.537 -10.699 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 2.400 8.519 -11.567 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 11.263 8.361 -5.496 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 12.130 7.327 -4.377 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 7.939 6.116 0.033 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 6.777 5.332 1.086 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 10.592 8.808 -3.187 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 10.154 7.128 -2.948 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.286 4.769 -1.539 1.00 0.00 H new HETATM 0 HHC HEC A 69 1.343 6.821 -7.544 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.778 10.219 -7.012 1.00 0.00 H new HETATM 0 HHA HEC A 69 8.383 6.572 -1.983 1.00 0.00 H new HETATM 0 H2D HEC A 69 10.614 2.895 1.155 1.00 0.00 H new HETATM 0 H2A HEC A 69 10.227 4.568 -5.267 1.00 0.00 H new HETATM 1074 FE HEC A 70 -3.378 -1.313 -3.376 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.925 -3.517 -5.933 1.00 0.00 C HETATM 1076 CHB HEC A 70 -1.094 -3.469 -1.960 1.00 0.00 C HETATM 1077 CHC HEC A 70 -2.736 0.969 -0.887 1.00 0.00 C HETATM 1078 CHD HEC A 70 -5.814 0.773 -4.641 1.00 0.00 C HETATM 1079 NA HEC A 70 -2.724 -3.154 -3.799 1.00 0.00 N HETATM 1080 C1A HEC A 70 -3.079 -3.878 -4.907 1.00 0.00 C HETATM 1081 C2A HEC A 70 -2.329 -5.113 -4.895 1.00 0.00 C HETATM 1082 C3A HEC A 70 -1.605 -5.139 -3.727 1.00 0.00 C HETATM 1083 C4A HEC A 70 -1.801 -3.864 -3.078 1.00 0.00 C HETATM 1084 CMA HEC A 70 -0.735 -6.268 -3.223 1.00 0.00 C HETATM 1085 CAA HEC A 70 -2.309 -6.158 -5.991 1.00 0.00 C HETATM 1086 CBA HEC A 70 -3.531 -7.083 -5.975 1.00 0.00 C HETATM 1087 CGA HEC A 70 -3.643 -7.851 -4.656 1.00 0.00 C HETATM 1088 O1A HEC A 70 -4.370 -7.350 -3.767 1.00 0.00 O HETATM 1089 O2A HEC A 70 -3.002 -8.918 -4.558 1.00 0.00 O HETATM 1090 NB HEC A 70 -2.131 -1.237 -1.781 1.00 0.00 N HETATM 1091 C1B HEC A 70 -1.285 -2.232 -1.392 1.00 0.00 C HETATM 1092 C2B HEC A 70 -0.581 -1.796 -0.210 1.00 0.00 C HETATM 1093 C3B HEC A 70 -1.066 -0.549 0.118 1.00 0.00 C HETATM 1094 C4B HEC A 70 -2.017 -0.195 -0.911 1.00 0.00 C HETATM 1095 CMB HEC A 70 0.423 -2.627 0.556 1.00 0.00 C HETATM 1096 CAB HEC A 70 -0.744 0.280 1.356 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.650 0.894 1.324 1.00 0.00 C HETATM 1098 NC HEC A 70 -4.093 0.525 -2.892 1.00 0.00 N HETATM 1099 C1C HEC A 70 -3.693 1.263 -1.826 1.00 0.00 C HETATM 1100 C2C HEC A 70 -4.455 2.486 -1.805 1.00 0.00 C HETATM 1101 C3C HEC A 70 -5.416 2.382 -2.784 1.00 0.00 C HETATM 1102 C4C HEC A 70 -5.118 1.170 -3.521 1.00 0.00 C HETATM 1103 CMC HEC A 70 -4.244 3.632 -0.841 1.00 0.00 C HETATM 1104 CAC HEC A 70 -6.708 3.189 -2.880 1.00 0.00 C HETATM 1105 CBC HEC A 70 -6.604 4.547 -3.570 1.00 0.00 C HETATM 1106 ND HEC A 70 -4.625 -1.357 -4.984 1.00 0.00 N HETATM 1107 C1D HEC A 70 -5.516 -0.385 -5.318 1.00 0.00 C HETATM 1108 C2D HEC A 70 -6.157 -0.776 -6.552 1.00 0.00 C HETATM 1109 C3D HEC A 70 -5.612 -1.978 -6.928 1.00 0.00 C HETATM 1110 C4D HEC A 70 -4.645 -2.347 -5.920 1.00 0.00 C HETATM 1111 CMD HEC A 70 -7.209 -0.006 -7.322 1.00 0.00 C HETATM 1112 CAD HEC A 70 -5.936 -2.724 -8.205 1.00 0.00 C HETATM 1113 CBD HEC A 70 -5.172 -2.156 -9.417 1.00 0.00 C HETATM 1114 CGD HEC A 70 -4.284 -3.146 -10.187 1.00 0.00 C HETATM 1115 O1D HEC A 70 -3.739 -2.711 -11.232 1.00 0.00 O HETATM 1116 O2D HEC A 70 -4.162 -4.308 -9.745 1.00 0.00 O HETATM 0 HMD3 HEC A 70 -8.086 0.141 -6.692 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 -6.807 0.963 -7.617 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -7.492 -0.567 -8.212 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 -4.387 3.279 0.180 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 -3.231 4.019 -0.952 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 -4.961 4.424 -1.055 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -0.058 -3.536 0.918 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 1.252 -2.892 -0.100 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 0.799 -2.053 1.403 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -1.341 -7.165 -3.093 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 0.057 -6.467 -3.945 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -0.293 -5.988 -2.267 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -5.898 -1.735 -10.113 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -4.547 -1.332 -9.072 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 -5.896 5.176 -3.030 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 -6.259 4.409 -4.595 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 -7.583 5.027 -3.578 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 1.395 0.101 1.257 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.739 1.550 0.458 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.815 1.471 2.234 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -4.435 -6.494 -6.131 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -3.464 -7.789 -6.803 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -5.687 -3.778 -8.082 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -7.008 -2.669 -8.394 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -2.254 -5.658 -6.958 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -1.406 -6.760 -5.892 1.00 0.00 H new HETATM 0 HHD HEC A 70 -6.630 1.399 -5.003 1.00 0.00 H new HETATM 0 HHC HEC A 70 -2.542 1.690 -0.093 1.00 0.00 H new HETATM 0 HHB HEC A 70 -0.369 -4.153 -1.518 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.027 -4.185 -6.788 1.00 0.00 H new HETATM 0 H2D HEC A 70 -3.579 -4.825 -10.339 1.00 0.00 H new HETATM 0 H2A HEC A 70 -3.152 -9.310 -3.672 1.00 0.00 H new HETATM 1149 FE HEC A 71 0.240 -6.638 7.688 1.00 0.00 FE HETATM 1150 CHA HEC A 71 2.629 -4.475 8.812 1.00 0.00 C HETATM 1151 CHB HEC A 71 0.593 -8.521 10.523 1.00 0.00 C HETATM 1152 CHC HEC A 71 -2.123 -8.865 6.494 1.00 0.00 C HETATM 1153 CHD HEC A 71 -0.018 -4.854 4.753 1.00 0.00 C HETATM 1154 NA HEC A 71 1.382 -6.516 9.345 1.00 0.00 N HETATM 1155 C1A HEC A 71 2.295 -5.537 9.600 1.00 0.00 C HETATM 1156 C2A HEC A 71 2.939 -5.825 10.861 1.00 0.00 C HETATM 1157 C3A HEC A 71 2.323 -6.946 11.364 1.00 0.00 C HETATM 1158 C4A HEC A 71 1.366 -7.392 10.374 1.00 0.00 C HETATM 1159 CMA HEC A 71 2.568 -7.562 12.722 1.00 0.00 C HETATM 1160 CAA HEC A 71 4.223 -5.198 11.380 1.00 0.00 C HETATM 1161 CBA HEC A 71 5.435 -6.010 10.909 1.00 0.00 C HETATM 1162 CGA HEC A 71 6.811 -5.392 11.165 1.00 0.00 C HETATM 1163 O1A HEC A 71 7.767 -5.874 10.509 1.00 0.00 O HETATM 1164 O2A HEC A 71 6.884 -4.490 12.027 1.00 0.00 O HETATM 1165 NB HEC A 71 -0.616 -8.338 8.376 1.00 0.00 N HETATM 1166 C1B HEC A 71 -0.316 -8.921 9.565 1.00 0.00 C HETATM 1167 C2B HEC A 71 -1.121 -10.113 9.701 1.00 0.00 C HETATM 1168 C3B HEC A 71 -1.971 -10.159 8.619 1.00 0.00 C HETATM 1169 C4B HEC A 71 -1.569 -9.083 7.737 1.00 0.00 C HETATM 1170 CMB HEC A 71 -1.004 -11.129 10.814 1.00 0.00 C HETATM 1171 CAB HEC A 71 -3.238 -10.996 8.496 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.168 -10.862 9.707 1.00 0.00 C HETATM 1173 NC HEC A 71 -0.899 -6.793 5.999 1.00 0.00 N HETATM 1174 C1C HEC A 71 -1.793 -7.772 5.732 1.00 0.00 C HETATM 1175 C2C HEC A 71 -2.364 -7.546 4.428 1.00 0.00 C HETATM 1176 C3C HEC A 71 -1.819 -6.379 3.944 1.00 0.00 C HETATM 1177 C4C HEC A 71 -0.841 -5.944 4.925 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.343 -8.474 3.739 1.00 0.00 C HETATM 1179 CAC HEC A 71 -2.098 -5.742 2.587 1.00 0.00 C HETATM 1180 CBC HEC A 71 -3.549 -5.291 2.375 1.00 0.00 C HETATM 1181 ND HEC A 71 1.124 -5.001 6.942 1.00 0.00 N HETATM 1182 C1D HEC A 71 0.863 -4.439 5.724 1.00 0.00 C HETATM 1183 C2D HEC A 71 1.689 -3.263 5.593 1.00 0.00 C HETATM 1184 C3D HEC A 71 2.357 -3.110 6.784 1.00 0.00 C HETATM 1185 C4D HEC A 71 2.061 -4.262 7.584 1.00 0.00 C HETATM 1186 CMD HEC A 71 1.821 -2.396 4.367 1.00 0.00 C HETATM 1187 CAD HEC A 71 3.227 -1.956 7.224 1.00 0.00 C HETATM 1188 CBD HEC A 71 4.714 -2.241 7.053 1.00 0.00 C HETATM 1189 CGD HEC A 71 4.951 -2.581 5.593 1.00 0.00 C HETATM 1190 O1D HEC A 71 5.317 -3.746 5.326 1.00 0.00 O HETATM 1191 O2D HEC A 71 4.645 -1.699 4.767 1.00 0.00 O HETATM 0 HMD3 HEC A 71 2.195 -2.995 3.537 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 0.846 -1.984 4.106 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 2.517 -1.582 4.570 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -2.883 -9.453 3.604 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -4.240 -8.576 4.350 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.612 -8.062 2.766 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -0.001 -11.556 10.813 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -1.191 -10.643 11.772 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -1.736 -11.922 10.661 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 3.615 -7.853 12.806 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 2.330 -6.836 13.499 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 1.936 -8.442 12.842 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 5.306 -1.374 7.345 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 5.022 -3.068 7.694 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -4.213 -6.151 2.461 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -3.814 -4.551 3.130 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -3.652 -4.851 1.383 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -3.644 -11.187 10.606 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -4.470 -9.821 9.820 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -5.052 -11.482 9.558 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 5.403 -6.985 11.396 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 5.333 -6.185 9.838 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 2.963 -1.068 6.650 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 3.023 -1.731 8.271 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 4.304 -4.171 11.025 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 4.203 -5.159 12.469 1.00 0.00 H new HETATM 0 HHD HEC A 71 -0.066 -4.301 3.815 1.00 0.00 H new HETATM 0 HHC HEC A 71 -2.845 -9.582 6.104 1.00 0.00 H new HETATM 0 HHB HEC A 71 0.703 -9.119 11.428 1.00 0.00 H new HETATM 0 HHA HEC A 71 3.377 -3.769 9.173 1.00 0.00 H new HETATM 0 H2A HEC A 71 7.816 -4.204 12.124 1.00 0.00 H new