USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=23 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 23 LYS NZ :NH3+ 168:sc= 2.2 (180deg=0.987) USER MOD Set 1.2: A 70 HEC O2D : rot -130:sc= 1.04 USER MOD Single : A 1 ALA N :NH3+ 141:sc= 1.31 (180deg=0.0748) USER MOD Single : A 5 THR OG1 : rot 15:sc= 0.911 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= -1.71 K(o=-1.7,f=-3.3!) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ -158:sc= 0 (180deg=-0.327) USER MOD Single : A 12 ASN : amide:sc= 0 K(o=0,f=-0.79) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0.0332 USER MOD Single : A 18 LYS NZ :NH3+ -177:sc= 0 (180deg=-0.00717) USER MOD Single : A 33 THR OG1 : rot 0:sc= 0.379 USER MOD Single : A 36 LYS NZ :NH3+ -125:sc= 2.25 (180deg=0.592) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 177:sc= 0 (180deg=-0.00591) USER MOD Single : A 43 SER OG : rot 59:sc= 1.14 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -108:sc= 0.686 (180deg=-2.4!) USER MOD Single : A 51 THR OG1 : rot 47:sc= 1.16 USER MOD Single : A 54 LYS NZ :NH3+ -173:sc= -0.379 (180deg=-0.438) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -0.827! C(o=-0.83!,f=-3.1!) USER MOD Single : A 57 ASN : amide:sc= -2.03 K(o=-2,f=-0.58) USER MOD Single : A 60 THR OG1 : rot 72:sc= 1.11 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.055) USER MOD Single : A 69 HEC O2A : rot 180:sc= 0 USER MOD Single : A 69 HEC O2D : rot 169:sc= 0 USER MOD Single : A 70 HEC O2A : rot 166:sc= 0 USER MOD Single : A 71 HEC O2A : rot -70:sc= 0.871 USER MOD Single : A 71 HEC O2D : rot 167:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.260 -10.956 -6.260 1.00 0.00 N ATOM 2 CA ALA A 1 -1.040 -11.253 -7.479 1.00 0.00 C ATOM 3 C ALA A 1 -1.017 -10.043 -8.419 1.00 0.00 C ATOM 4 O ALA A 1 0.070 -9.584 -8.754 1.00 0.00 O ATOM 5 CB ALA A 1 -2.466 -11.695 -7.116 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.742 -11.361 -5.432 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.689 -11.372 -6.345 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.177 -9.926 -6.143 1.00 0.00 H new ATOM 0 HA ALA A 1 -0.583 -12.087 -8.011 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -3.024 -11.909 -8.028 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.423 -12.592 -6.498 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -2.965 -10.898 -6.564 1.00 0.00 H new ATOM 13 N ASP A 2 -2.181 -9.504 -8.796 1.00 0.00 N ATOM 14 CA ASP A 2 -2.397 -8.354 -9.665 1.00 0.00 C ATOM 15 C ASP A 2 -3.211 -7.272 -8.932 1.00 0.00 C ATOM 16 O ASP A 2 -2.849 -6.095 -8.959 1.00 0.00 O ATOM 17 CB ASP A 2 -3.124 -8.833 -10.932 1.00 0.00 C ATOM 18 CG ASP A 2 -4.451 -9.539 -10.657 1.00 0.00 C ATOM 19 OD1 ASP A 2 -4.626 -10.002 -9.502 1.00 0.00 O ATOM 20 OD2 ASP A 2 -5.261 -9.591 -11.603 1.00 0.00 O ATOM 0 H ASP A 2 -3.065 -9.896 -8.472 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.442 -7.909 -9.943 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.308 -7.976 -11.579 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.470 -9.511 -11.480 1.00 0.00 H new ATOM 25 N VAL A 3 -4.287 -7.668 -8.257 1.00 0.00 N ATOM 26 CA VAL A 3 -5.193 -6.803 -7.504 1.00 0.00 C ATOM 27 C VAL A 3 -5.771 -7.582 -6.310 1.00 0.00 C ATOM 28 O VAL A 3 -6.873 -8.121 -6.355 1.00 0.00 O ATOM 29 CB VAL A 3 -6.238 -6.172 -8.452 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.126 -7.172 -9.206 1.00 0.00 C ATOM 31 CG2 VAL A 3 -7.121 -5.155 -7.719 1.00 0.00 C ATOM 0 H VAL A 3 -4.565 -8.649 -8.218 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.662 -5.955 -7.071 1.00 0.00 H new ATOM 0 HB VAL A 3 -5.635 -5.672 -9.210 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.824 -6.630 -9.844 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.502 -7.821 -9.821 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.683 -7.776 -8.490 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.844 -4.732 -8.416 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.650 -5.652 -6.905 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.498 -4.358 -7.314 1.00 0.00 H new ATOM 41 N VAL A 4 -4.994 -7.675 -5.226 1.00 0.00 N ATOM 42 CA VAL A 4 -5.406 -8.349 -3.996 1.00 0.00 C ATOM 43 C VAL A 4 -6.427 -7.464 -3.248 1.00 0.00 C ATOM 44 O VAL A 4 -6.721 -6.346 -3.665 1.00 0.00 O ATOM 45 CB VAL A 4 -4.136 -8.725 -3.189 1.00 0.00 C ATOM 46 CG1 VAL A 4 -4.421 -9.468 -1.876 1.00 0.00 C ATOM 47 CG2 VAL A 4 -3.218 -9.619 -4.038 1.00 0.00 C ATOM 0 H VAL A 4 -4.054 -7.281 -5.180 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.927 -9.287 -4.189 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.666 -7.774 -2.938 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.480 -9.694 -1.374 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.036 -8.842 -1.230 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.949 -10.397 -2.091 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.329 -9.878 -3.463 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.750 -10.530 -4.313 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.923 -9.084 -4.941 1.00 0.00 H new ATOM 57 N THR A 5 -7.002 -7.932 -2.141 1.00 0.00 N ATOM 58 CA THR A 5 -7.886 -7.164 -1.269 1.00 0.00 C ATOM 59 C THR A 5 -7.792 -7.815 0.107 1.00 0.00 C ATOM 60 O THR A 5 -7.595 -9.029 0.178 1.00 0.00 O ATOM 61 CB THR A 5 -9.318 -7.198 -1.829 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.392 -6.387 -2.985 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.374 -6.693 -0.837 1.00 0.00 C ATOM 0 H THR A 5 -6.860 -8.889 -1.817 1.00 0.00 H new ATOM 0 HA THR A 5 -7.602 -6.114 -1.205 1.00 0.00 H new ATOM 0 HB THR A 5 -9.533 -8.244 -2.047 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.487 -6.191 -3.305 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.360 -6.745 -1.298 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.359 -7.314 0.058 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.154 -5.660 -0.566 1.00 0.00 H new ATOM 71 N TYR A 6 -7.920 -7.026 1.177 1.00 0.00 N ATOM 72 CA TYR A 6 -8.011 -7.524 2.542 1.00 0.00 C ATOM 73 C TYR A 6 -9.178 -6.830 3.244 1.00 0.00 C ATOM 74 O TYR A 6 -9.698 -5.835 2.734 1.00 0.00 O ATOM 75 CB TYR A 6 -6.685 -7.282 3.272 1.00 0.00 C ATOM 76 CG TYR A 6 -5.497 -7.998 2.656 1.00 0.00 C ATOM 77 CD1 TYR A 6 -5.392 -9.399 2.741 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.498 -7.265 1.991 1.00 0.00 C ATOM 79 CE1 TYR A 6 -4.285 -10.060 2.180 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.400 -7.928 1.415 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.281 -9.320 1.533 1.00 0.00 C ATOM 82 OH TYR A 6 -2.199 -9.950 0.992 1.00 0.00 O ATOM 0 H TYR A 6 -7.963 -6.009 1.113 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.196 -8.598 2.544 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.482 -6.211 3.288 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.790 -7.602 4.309 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.164 -9.968 3.238 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.574 -6.190 1.923 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.207 -11.135 2.246 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.648 -7.365 0.882 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.605 -9.287 0.583 1.00 0.00 H new ATOM 92 N GLU A 7 -9.598 -7.359 4.397 1.00 0.00 N ATOM 93 CA GLU A 7 -10.678 -6.816 5.203 1.00 0.00 C ATOM 94 C GLU A 7 -10.158 -6.466 6.599 1.00 0.00 C ATOM 95 O GLU A 7 -9.191 -7.065 7.067 1.00 0.00 O ATOM 96 CB GLU A 7 -11.903 -7.744 5.159 1.00 0.00 C ATOM 97 CG GLU A 7 -11.670 -9.161 5.711 1.00 0.00 C ATOM 98 CD GLU A 7 -11.758 -9.257 7.233 1.00 0.00 C ATOM 99 OE1 GLU A 7 -12.185 -8.259 7.855 1.00 0.00 O ATOM 100 OE2 GLU A 7 -11.429 -10.349 7.742 1.00 0.00 O ATOM 0 H GLU A 7 -9.181 -8.198 4.800 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.038 -5.874 4.789 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -12.711 -7.280 5.724 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.241 -7.825 4.126 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.404 -9.836 5.272 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -10.687 -9.507 5.392 1.00 0.00 H new ATOM 107 N ASN A 8 -10.728 -5.417 7.198 1.00 0.00 N ATOM 108 CA ASN A 8 -10.327 -4.858 8.479 1.00 0.00 C ATOM 109 C ASN A 8 -11.595 -4.526 9.253 1.00 0.00 C ATOM 110 O ASN A 8 -12.685 -4.470 8.682 1.00 0.00 O ATOM 111 CB ASN A 8 -9.543 -3.549 8.286 1.00 0.00 C ATOM 112 CG ASN A 8 -8.262 -3.697 7.484 1.00 0.00 C ATOM 113 OD1 ASN A 8 -7.169 -3.635 8.036 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.390 -3.825 6.169 1.00 0.00 N ATOM 0 H ASN A 8 -11.514 -4.918 6.781 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.697 -5.578 9.002 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -10.187 -2.824 7.788 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.298 -3.138 9.266 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.560 -3.875 5.578 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.318 -3.873 5.749 1.00 0.00 H new ATOM 121 N LYS A 9 -11.455 -4.198 10.541 1.00 0.00 N ATOM 122 CA LYS A 9 -12.566 -3.629 11.282 1.00 0.00 C ATOM 123 C LYS A 9 -12.904 -2.268 10.664 1.00 0.00 C ATOM 124 O LYS A 9 -14.072 -1.966 10.409 1.00 0.00 O ATOM 125 CB LYS A 9 -12.218 -3.549 12.774 1.00 0.00 C ATOM 126 CG LYS A 9 -13.484 -3.351 13.617 1.00 0.00 C ATOM 127 CD LYS A 9 -13.193 -3.440 15.120 1.00 0.00 C ATOM 128 CE LYS A 9 -12.330 -2.270 15.615 1.00 0.00 C ATOM 129 NZ LYS A 9 -12.136 -2.319 17.079 1.00 0.00 N ATOM 0 H LYS A 9 -10.596 -4.317 11.078 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.453 -4.259 11.214 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.709 -4.462 13.083 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.527 -2.724 12.947 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.923 -2.379 13.390 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -14.222 -4.106 13.345 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -14.134 -3.453 15.670 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.685 -4.380 15.335 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.360 -2.296 15.118 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.803 -1.327 15.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -11.549 -1.514 17.379 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -13.060 -2.269 17.554 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.662 -3.208 17.337 1.00 0.00 H new ATOM 143 N LYS A 10 -11.876 -1.474 10.344 1.00 0.00 N ATOM 144 CA LYS A 10 -12.007 -0.316 9.473 1.00 0.00 C ATOM 145 C LYS A 10 -12.109 -0.775 8.011 1.00 0.00 C ATOM 146 O LYS A 10 -11.281 -0.430 7.172 1.00 0.00 O ATOM 147 CB LYS A 10 -10.875 0.707 9.696 1.00 0.00 C ATOM 148 CG LYS A 10 -11.043 1.510 10.994 1.00 0.00 C ATOM 149 CD LYS A 10 -10.372 0.828 12.188 1.00 0.00 C ATOM 150 CE LYS A 10 -10.599 1.655 13.460 1.00 0.00 C ATOM 151 NZ LYS A 10 -9.655 1.279 14.531 1.00 0.00 N ATOM 0 H LYS A 10 -10.927 -1.623 10.687 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.928 0.208 9.727 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.919 0.184 9.719 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.842 1.395 8.851 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.619 2.505 10.861 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -12.105 1.642 11.203 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -10.777 -0.175 12.319 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.304 0.718 12.002 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.486 2.714 13.230 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.622 1.512 13.809 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.047 1.558 15.453 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -9.505 0.250 14.516 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -8.747 1.764 14.380 1.00 0.00 H new ATOM 165 N GLY A 11 -13.166 -1.527 7.706 1.00 0.00 N ATOM 166 CA GLY A 11 -13.662 -1.710 6.356 1.00 0.00 C ATOM 167 C GLY A 11 -12.770 -2.604 5.515 1.00 0.00 C ATOM 168 O GLY A 11 -11.798 -3.190 5.993 1.00 0.00 O ATOM 0 H GLY A 11 -13.707 -2.032 8.408 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -14.663 -2.140 6.397 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -13.752 -0.737 5.873 1.00 0.00 H new ATOM 172 N ASN A 12 -13.098 -2.695 4.228 1.00 0.00 N ATOM 173 CA ASN A 12 -12.221 -3.379 3.300 1.00 0.00 C ATOM 174 C ASN A 12 -11.083 -2.445 2.925 1.00 0.00 C ATOM 175 O ASN A 12 -11.278 -1.230 2.863 1.00 0.00 O ATOM 176 CB ASN A 12 -12.966 -3.871 2.053 1.00 0.00 C ATOM 177 CG ASN A 12 -13.771 -5.141 2.312 1.00 0.00 C ATOM 178 OD1 ASN A 12 -14.156 -5.434 3.439 1.00 0.00 O ATOM 179 ND2 ASN A 12 -14.034 -5.919 1.266 1.00 0.00 N ATOM 0 H ASN A 12 -13.948 -2.310 3.817 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.823 -4.269 3.787 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.636 -3.086 1.702 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.247 -4.058 1.255 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -14.566 -6.780 1.392 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -13.703 -5.655 0.338 1.00 0.00 H new ATOM 186 N VAL A 13 -9.912 -3.025 2.660 1.00 0.00 N ATOM 187 CA VAL A 13 -8.804 -2.334 2.036 1.00 0.00 C ATOM 188 C VAL A 13 -8.465 -3.097 0.752 1.00 0.00 C ATOM 189 O VAL A 13 -7.809 -4.142 0.766 1.00 0.00 O ATOM 190 CB VAL A 13 -7.656 -2.137 3.046 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.849 -3.394 3.372 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.714 -1.032 2.574 1.00 0.00 C ATOM 0 H VAL A 13 -9.713 -4.001 2.879 1.00 0.00 H new ATOM 0 HA VAL A 13 -9.045 -1.314 1.738 1.00 0.00 H new ATOM 0 HB VAL A 13 -8.151 -1.857 3.976 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.067 -3.148 4.091 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.509 -4.150 3.798 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.395 -3.781 2.460 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.909 -0.906 3.298 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.292 -1.303 1.606 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.267 -0.098 2.480 1.00 0.00 H new ATOM 202 N THR A 14 -8.986 -2.602 -0.371 1.00 0.00 N ATOM 203 CA THR A 14 -8.600 -3.051 -1.692 1.00 0.00 C ATOM 204 C THR A 14 -7.092 -2.867 -1.831 1.00 0.00 C ATOM 205 O THR A 14 -6.556 -1.824 -1.450 1.00 0.00 O ATOM 206 CB THR A 14 -9.366 -2.235 -2.741 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.713 -2.111 -2.323 1.00 0.00 O ATOM 208 CG2 THR A 14 -9.308 -2.902 -4.119 1.00 0.00 C ATOM 0 H THR A 14 -9.696 -1.870 -0.380 1.00 0.00 H new ATOM 0 HA THR A 14 -8.843 -4.103 -1.842 1.00 0.00 H new ATOM 0 HB THR A 14 -8.903 -1.252 -2.830 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.214 -1.590 -2.984 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.860 -2.298 -4.839 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.269 -2.988 -4.438 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.753 -3.895 -4.061 1.00 0.00 H new ATOM 216 N PHE A 15 -6.410 -3.886 -2.344 1.00 0.00 N ATOM 217 CA PHE A 15 -4.992 -3.836 -2.625 1.00 0.00 C ATOM 218 C PHE A 15 -4.836 -3.627 -4.123 1.00 0.00 C ATOM 219 O PHE A 15 -5.794 -3.794 -4.872 1.00 0.00 O ATOM 220 CB PHE A 15 -4.361 -5.166 -2.211 1.00 0.00 C ATOM 221 CG PHE A 15 -3.009 -5.033 -1.563 1.00 0.00 C ATOM 222 CD1 PHE A 15 -2.938 -4.797 -0.181 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.832 -5.160 -2.322 1.00 0.00 C ATOM 224 CE1 PHE A 15 -1.693 -4.747 0.455 1.00 0.00 C ATOM 225 CE2 PHE A 15 -0.584 -5.006 -1.701 1.00 0.00 C ATOM 226 CZ PHE A 15 -0.519 -4.802 -0.312 1.00 0.00 C ATOM 0 H PHE A 15 -6.840 -4.781 -2.577 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.503 -3.030 -2.078 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -5.034 -5.675 -1.521 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.268 -5.801 -3.092 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -3.843 -4.654 0.390 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.889 -5.375 -3.379 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -1.636 -4.667 1.530 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.322 -5.044 -2.287 1.00 0.00 H new ATOM 0 HZ PHE A 15 0.441 -4.687 0.169 1.00 0.00 H new ATOM 236 N ASP A 16 -3.618 -3.329 -4.562 1.00 0.00 N ATOM 237 CA ASP A 16 -3.276 -3.241 -5.960 1.00 0.00 C ATOM 238 C ASP A 16 -1.864 -3.779 -6.024 1.00 0.00 C ATOM 239 O ASP A 16 -1.085 -3.560 -5.094 1.00 0.00 O ATOM 240 CB ASP A 16 -3.248 -1.773 -6.373 1.00 0.00 C ATOM 241 CG ASP A 16 -4.300 -1.306 -7.358 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.280 -2.039 -7.598 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.048 -0.203 -7.890 1.00 0.00 O ATOM 0 H ASP A 16 -2.833 -3.140 -3.938 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.976 -3.775 -6.603 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -3.339 -1.168 -5.471 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.268 -1.562 -6.801 1.00 0.00 H new ATOM 248 N HIS A 17 -1.531 -4.476 -7.104 1.00 0.00 N ATOM 249 CA HIS A 17 -0.194 -4.972 -7.312 1.00 0.00 C ATOM 250 C HIS A 17 0.244 -4.550 -8.712 1.00 0.00 C ATOM 251 O HIS A 17 1.098 -3.677 -8.856 1.00 0.00 O ATOM 252 CB HIS A 17 -0.221 -6.480 -7.049 1.00 0.00 C ATOM 253 CG HIS A 17 1.132 -7.052 -6.762 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.792 -7.974 -7.535 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.991 -6.620 -5.790 1.00 0.00 C ATOM 256 CE1 HIS A 17 3.029 -8.095 -7.043 1.00 0.00 C ATOM 257 NE2 HIS A 17 3.205 -7.272 -5.996 1.00 0.00 N ATOM 0 H HIS A 17 -2.184 -4.708 -7.852 1.00 0.00 H new ATOM 0 HA HIS A 17 0.551 -4.560 -6.632 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.881 -6.684 -6.206 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.646 -6.986 -7.916 1.00 0.00 H new ATOM 0 HD1 HIS A 17 1.409 -8.475 -8.337 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.770 -5.907 -5.009 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.783 -8.762 -7.433 1.00 0.00 H new ATOM 265 N LYS A 18 -0.407 -5.088 -9.742 1.00 0.00 N ATOM 266 CA LYS A 18 -0.168 -4.697 -11.125 1.00 0.00 C ATOM 267 C LYS A 18 -0.639 -3.255 -11.345 1.00 0.00 C ATOM 268 O LYS A 18 0.070 -2.435 -11.930 1.00 0.00 O ATOM 269 CB LYS A 18 -0.882 -5.691 -12.054 1.00 0.00 C ATOM 270 CG LYS A 18 -0.677 -5.364 -13.539 1.00 0.00 C ATOM 271 CD LYS A 18 -1.284 -6.485 -14.398 1.00 0.00 C ATOM 272 CE LYS A 18 -1.143 -6.222 -15.905 1.00 0.00 C ATOM 273 NZ LYS A 18 -1.954 -5.073 -16.359 1.00 0.00 N ATOM 0 H LYS A 18 -1.119 -5.811 -9.637 1.00 0.00 H new ATOM 0 HA LYS A 18 0.897 -4.726 -11.354 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.515 -6.698 -11.854 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.949 -5.690 -11.830 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.147 -4.411 -13.781 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.386 -5.260 -13.756 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.798 -7.429 -14.151 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.340 -6.595 -14.150 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.095 -6.039 -16.142 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.443 -7.114 -16.455 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.863 -4.970 -17.390 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.952 -5.234 -16.114 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.618 -4.206 -15.893 1.00 0.00 H new ATOM 287 N ALA A 19 -1.857 -2.961 -10.886 1.00 0.00 N ATOM 288 CA ALA A 19 -2.495 -1.667 -11.087 1.00 0.00 C ATOM 289 C ALA A 19 -1.804 -0.543 -10.304 1.00 0.00 C ATOM 290 O ALA A 19 -1.867 0.607 -10.721 1.00 0.00 O ATOM 291 CB ALA A 19 -3.984 -1.786 -10.766 1.00 0.00 C ATOM 0 H ALA A 19 -2.429 -3.622 -10.361 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.390 -1.382 -12.134 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.467 -0.820 -10.915 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.440 -2.525 -11.425 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.109 -2.098 -9.729 1.00 0.00 H new ATOM 297 N HIS A 20 -1.081 -0.860 -9.223 1.00 0.00 N ATOM 298 CA HIS A 20 -0.142 0.100 -8.645 1.00 0.00 C ATOM 299 C HIS A 20 1.145 0.117 -9.479 1.00 0.00 C ATOM 300 O HIS A 20 1.637 1.187 -9.841 1.00 0.00 O ATOM 301 CB HIS A 20 0.135 -0.193 -7.157 1.00 0.00 C ATOM 302 CG HIS A 20 -0.746 0.586 -6.206 1.00 0.00 C ATOM 303 ND1 HIS A 20 -2.072 0.861 -6.416 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.386 1.193 -5.024 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.510 1.549 -5.360 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.523 1.812 -4.480 1.00 0.00 N ATOM 0 H HIS A 20 -1.128 -1.757 -8.741 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.590 1.093 -8.676 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.003 -1.259 -6.975 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.179 0.035 -6.940 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.623 0.590 -7.230 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.603 1.193 -4.589 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.536 1.859 -5.226 1.00 0.00 H new ATOM 314 N ALA A 21 1.710 -1.060 -9.770 1.00 0.00 N ATOM 315 CA ALA A 21 2.986 -1.184 -10.465 1.00 0.00 C ATOM 316 C ALA A 21 3.094 -0.314 -11.714 1.00 0.00 C ATOM 317 O ALA A 21 4.166 0.237 -11.949 1.00 0.00 O ATOM 318 CB ALA A 21 3.274 -2.636 -10.829 1.00 0.00 C ATOM 0 H ALA A 21 1.288 -1.956 -9.526 1.00 0.00 H new ATOM 0 HA ALA A 21 3.734 -0.823 -9.759 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.232 -2.698 -11.346 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.312 -3.238 -9.921 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.485 -3.011 -11.480 1.00 0.00 H new ATOM 324 N GLU A 22 2.024 -0.188 -12.507 1.00 0.00 N ATOM 325 CA GLU A 22 2.044 0.666 -13.695 1.00 0.00 C ATOM 326 C GLU A 22 2.557 2.083 -13.390 1.00 0.00 C ATOM 327 O GLU A 22 3.276 2.666 -14.198 1.00 0.00 O ATOM 328 CB GLU A 22 0.680 0.636 -14.401 1.00 0.00 C ATOM 329 CG GLU A 22 -0.487 1.233 -13.593 1.00 0.00 C ATOM 330 CD GLU A 22 -0.811 2.690 -13.917 1.00 0.00 C ATOM 331 OE1 GLU A 22 -0.107 3.298 -14.747 1.00 0.00 O ATOM 332 OE2 GLU A 22 -1.758 3.222 -13.298 1.00 0.00 O ATOM 0 H GLU A 22 1.137 -0.666 -12.347 1.00 0.00 H new ATOM 0 HA GLU A 22 2.770 0.259 -14.399 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.764 1.178 -15.343 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.439 -0.398 -14.648 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -1.378 0.630 -13.768 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.253 1.155 -12.531 1.00 0.00 H new ATOM 339 N LYS A 23 2.240 2.607 -12.200 1.00 0.00 N ATOM 340 CA LYS A 23 2.759 3.878 -11.711 1.00 0.00 C ATOM 341 C LYS A 23 4.061 3.653 -10.936 1.00 0.00 C ATOM 342 O LYS A 23 5.089 4.245 -11.254 1.00 0.00 O ATOM 343 CB LYS A 23 1.688 4.569 -10.852 1.00 0.00 C ATOM 344 CG LYS A 23 0.452 4.872 -11.710 1.00 0.00 C ATOM 345 CD LYS A 23 0.138 6.368 -11.824 1.00 0.00 C ATOM 346 CE LYS A 23 -0.802 6.616 -13.016 1.00 0.00 C ATOM 347 NZ LYS A 23 -2.037 5.810 -12.932 1.00 0.00 N ATOM 0 H LYS A 23 1.606 2.149 -11.545 1.00 0.00 H new ATOM 0 HA LYS A 23 2.993 4.533 -12.550 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.412 3.929 -10.013 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.086 5.493 -10.431 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.604 4.464 -12.709 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.411 4.359 -11.284 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.326 6.722 -10.904 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.061 6.933 -11.954 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.063 7.674 -13.056 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -0.279 6.381 -13.943 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.723 6.152 -13.634 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.814 4.812 -13.123 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.444 5.897 -11.979 1.00 0.00 H new ATOM 361 N LEU A 24 4.009 2.829 -9.888 1.00 0.00 N ATOM 362 CA LEU A 24 5.089 2.666 -8.937 1.00 0.00 C ATOM 363 C LEU A 24 6.370 2.065 -9.514 1.00 0.00 C ATOM 364 O LEU A 24 7.459 2.520 -9.178 1.00 0.00 O ATOM 365 CB LEU A 24 4.592 1.764 -7.817 1.00 0.00 C ATOM 366 CG LEU A 24 3.771 2.544 -6.788 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.365 2.920 -7.247 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.593 1.650 -5.571 1.00 0.00 C ATOM 0 H LEU A 24 3.196 2.249 -9.680 1.00 0.00 H new ATOM 0 HA LEU A 24 5.357 3.666 -8.596 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.984 0.963 -8.237 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.442 1.293 -7.324 1.00 0.00 H new ATOM 0 HG LEU A 24 4.316 3.469 -6.600 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.858 3.470 -6.454 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.428 3.544 -8.138 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.803 2.015 -7.477 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.010 2.176 -4.815 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.071 0.739 -5.862 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.570 1.393 -5.162 1.00 0.00 H new ATOM 380 N GLY A 25 6.253 0.994 -10.300 1.00 0.00 N ATOM 381 CA GLY A 25 7.408 0.377 -10.932 1.00 0.00 C ATOM 382 C GLY A 25 8.183 -0.598 -10.040 1.00 0.00 C ATOM 383 O GLY A 25 9.407 -0.625 -10.103 1.00 0.00 O ATOM 0 H GLY A 25 5.365 0.539 -10.511 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.076 -0.154 -11.824 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.087 1.163 -11.263 1.00 0.00 H new ATOM 387 N CYS A 26 7.476 -1.406 -9.239 1.00 0.00 N ATOM 388 CA CYS A 26 8.003 -2.474 -8.373 1.00 0.00 C ATOM 389 C CYS A 26 8.897 -1.940 -7.245 1.00 0.00 C ATOM 390 O CYS A 26 8.531 -2.031 -6.071 1.00 0.00 O ATOM 391 CB CYS A 26 8.694 -3.612 -9.109 1.00 0.00 C ATOM 392 SG CYS A 26 7.942 -4.193 -10.661 1.00 0.00 S ATOM 0 H CYS A 26 6.461 -1.329 -9.173 1.00 0.00 H new ATOM 0 HA CYS A 26 7.106 -2.904 -7.927 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.715 -3.300 -9.327 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.759 -4.461 -8.429 1.00 0.00 H new ATOM 397 N ASP A 27 10.056 -1.375 -7.597 1.00 0.00 N ATOM 398 CA ASP A 27 11.123 -0.961 -6.690 1.00 0.00 C ATOM 399 C ASP A 27 10.736 0.227 -5.795 1.00 0.00 C ATOM 400 O ASP A 27 11.550 0.714 -5.016 1.00 0.00 O ATOM 401 CB ASP A 27 12.395 -0.655 -7.495 1.00 0.00 C ATOM 402 CG ASP A 27 12.945 -1.890 -8.198 1.00 0.00 C ATOM 403 OD1 ASP A 27 12.470 -2.159 -9.320 1.00 0.00 O ATOM 404 OD2 ASP A 27 13.821 -2.553 -7.600 1.00 0.00 O ATOM 0 H ASP A 27 10.284 -1.186 -8.573 1.00 0.00 H new ATOM 0 HA ASP A 27 11.309 -1.793 -6.010 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.178 0.115 -8.235 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.156 -0.250 -6.828 1.00 0.00 H new ATOM 409 N ALA A 28 9.496 0.715 -5.897 1.00 0.00 N ATOM 410 CA ALA A 28 8.934 1.661 -4.945 1.00 0.00 C ATOM 411 C ALA A 28 8.423 0.944 -3.691 1.00 0.00 C ATOM 412 O ALA A 28 8.349 1.558 -2.629 1.00 0.00 O ATOM 413 CB ALA A 28 7.799 2.434 -5.611 1.00 0.00 C ATOM 0 H ALA A 28 8.855 0.460 -6.649 1.00 0.00 H new ATOM 0 HA ALA A 28 9.717 2.354 -4.637 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.376 3.144 -4.900 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.185 2.973 -6.476 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.025 1.738 -5.933 1.00 0.00 H new ATOM 419 N CYS A 29 8.020 -0.327 -3.825 1.00 0.00 N ATOM 420 CA CYS A 29 7.536 -1.152 -2.722 1.00 0.00 C ATOM 421 C CYS A 29 8.603 -2.189 -2.373 1.00 0.00 C ATOM 422 O CYS A 29 8.991 -2.328 -1.215 1.00 0.00 O ATOM 423 CB CYS A 29 6.240 -1.836 -3.084 1.00 0.00 C ATOM 424 SG CYS A 29 4.870 -0.658 -3.260 1.00 0.00 S ATOM 0 H CYS A 29 8.023 -0.814 -4.721 1.00 0.00 H new ATOM 0 HA CYS A 29 7.343 -0.515 -1.859 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.368 -2.384 -4.018 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.991 -2.569 -2.316 1.00 0.00 H new ATOM 429 N HIS A 30 9.059 -2.934 -3.383 1.00 0.00 N ATOM 430 CA HIS A 30 10.174 -3.858 -3.278 1.00 0.00 C ATOM 431 C HIS A 30 11.471 -3.084 -3.518 1.00 0.00 C ATOM 432 O HIS A 30 11.448 -1.859 -3.566 1.00 0.00 O ATOM 433 CB HIS A 30 9.956 -4.946 -4.333 1.00 0.00 C ATOM 434 CG HIS A 30 8.678 -5.703 -4.108 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.484 -6.707 -3.188 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.527 -5.557 -4.827 1.00 0.00 C ATOM 437 CE1 HIS A 30 7.238 -7.176 -3.373 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.621 -6.512 -4.362 1.00 0.00 N ATOM 0 H HIS A 30 8.648 -2.905 -4.316 1.00 0.00 H new ATOM 0 HA HIS A 30 10.241 -4.321 -2.294 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.938 -4.492 -5.324 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.796 -5.640 -4.316 1.00 0.00 H new ATOM 0 HD1 HIS A 30 9.158 -7.034 -2.496 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.350 -4.836 -5.611 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.794 -7.979 -2.803 1.00 0.00 H new ATOM 446 N GLU A 31 12.586 -3.794 -3.713 1.00 0.00 N ATOM 447 CA GLU A 31 13.798 -3.217 -4.269 1.00 0.00 C ATOM 448 C GLU A 31 14.675 -4.359 -4.785 1.00 0.00 C ATOM 449 O GLU A 31 14.903 -5.326 -4.055 1.00 0.00 O ATOM 450 CB GLU A 31 14.542 -2.374 -3.217 1.00 0.00 C ATOM 451 CG GLU A 31 15.085 -1.081 -3.842 1.00 0.00 C ATOM 452 CD GLU A 31 15.972 -0.289 -2.887 1.00 0.00 C ATOM 453 OE1 GLU A 31 15.942 -0.601 -1.675 1.00 0.00 O ATOM 454 OE2 GLU A 31 16.683 0.607 -3.388 1.00 0.00 O ATOM 0 H GLU A 31 12.667 -4.785 -3.487 1.00 0.00 H new ATOM 0 HA GLU A 31 13.547 -2.545 -5.090 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.868 -2.131 -2.395 1.00 0.00 H new ATOM 0 HB3 GLU A 31 15.364 -2.953 -2.795 1.00 0.00 H new ATOM 0 HG2 GLU A 31 15.654 -1.327 -4.739 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.249 -0.456 -4.157 1.00 0.00 H new ATOM 461 N GLY A 32 15.149 -4.286 -6.030 1.00 0.00 N ATOM 462 CA GLY A 32 16.194 -5.154 -6.559 1.00 0.00 C ATOM 463 C GLY A 32 15.696 -6.549 -6.941 1.00 0.00 C ATOM 464 O GLY A 32 15.939 -7.021 -8.051 1.00 0.00 O ATOM 0 H GLY A 32 14.808 -3.607 -6.710 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.637 -4.683 -7.436 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.985 -5.251 -5.816 1.00 0.00 H new ATOM 468 N THR A 33 15.040 -7.255 -6.019 1.00 0.00 N ATOM 469 CA THR A 33 14.471 -8.573 -6.255 1.00 0.00 C ATOM 470 C THR A 33 13.270 -8.737 -5.320 1.00 0.00 C ATOM 471 O THR A 33 13.461 -8.787 -4.105 1.00 0.00 O ATOM 472 CB THR A 33 15.533 -9.657 -6.010 1.00 0.00 C ATOM 473 OG1 THR A 33 16.605 -9.500 -6.922 1.00 0.00 O ATOM 474 CG2 THR A 33 14.968 -11.070 -6.194 1.00 0.00 C ATOM 0 H THR A 33 14.889 -6.915 -5.069 1.00 0.00 H new ATOM 0 HA THR A 33 14.141 -8.677 -7.289 1.00 0.00 H new ATOM 0 HB THR A 33 15.870 -9.539 -4.980 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.430 -8.731 -7.503 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.754 -11.803 -6.011 1.00 0.00 H new ATOM 0 HG22 THR A 33 14.151 -11.230 -5.490 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.596 -11.183 -7.212 1.00 0.00 H new ATOM 482 N PRO A 34 12.035 -8.799 -5.841 1.00 0.00 N ATOM 483 CA PRO A 34 10.864 -9.004 -5.012 1.00 0.00 C ATOM 484 C PRO A 34 10.797 -10.467 -4.568 1.00 0.00 C ATOM 485 O PRO A 34 11.423 -11.339 -5.169 1.00 0.00 O ATOM 486 CB PRO A 34 9.682 -8.637 -5.905 1.00 0.00 C ATOM 487 CG PRO A 34 10.168 -9.047 -7.293 1.00 0.00 C ATOM 488 CD PRO A 34 11.665 -8.739 -7.247 1.00 0.00 C ATOM 0 HA PRO A 34 10.875 -8.402 -4.103 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.777 -9.173 -5.619 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.452 -7.573 -5.855 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.980 -10.103 -7.489 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.665 -8.483 -8.078 1.00 0.00 H new ATOM 0 HD2 PRO A 34 12.232 -9.463 -7.833 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.876 -7.755 -7.666 1.00 0.00 H new ATOM 496 N ALA A 35 10.018 -10.734 -3.518 1.00 0.00 N ATOM 497 CA ALA A 35 9.837 -12.080 -2.980 1.00 0.00 C ATOM 498 C ALA A 35 8.498 -12.189 -2.260 1.00 0.00 C ATOM 499 O ALA A 35 7.698 -13.072 -2.544 1.00 0.00 O ATOM 500 CB ALA A 35 11.004 -12.431 -2.049 1.00 0.00 C ATOM 0 H ALA A 35 9.493 -10.018 -3.016 1.00 0.00 H new ATOM 0 HA ALA A 35 9.830 -12.797 -3.801 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.863 -13.436 -1.651 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.940 -12.390 -2.607 1.00 0.00 H new ATOM 0 HB3 ALA A 35 11.040 -11.717 -1.226 1.00 0.00 H new ATOM 506 N LYS A 36 8.296 -11.256 -1.333 1.00 0.00 N ATOM 507 CA LYS A 36 7.143 -10.932 -0.516 1.00 0.00 C ATOM 508 C LYS A 36 7.494 -9.650 0.253 1.00 0.00 C ATOM 509 O LYS A 36 8.621 -9.169 0.131 1.00 0.00 O ATOM 510 CB LYS A 36 6.751 -12.115 0.370 1.00 0.00 C ATOM 511 CG LYS A 36 7.726 -12.425 1.511 1.00 0.00 C ATOM 512 CD LYS A 36 7.217 -11.928 2.873 1.00 0.00 C ATOM 513 CE LYS A 36 5.953 -12.674 3.352 1.00 0.00 C ATOM 514 NZ LYS A 36 4.860 -11.760 3.757 1.00 0.00 N ATOM 0 H LYS A 36 9.059 -10.617 -1.110 1.00 0.00 H new ATOM 0 HA LYS A 36 6.252 -10.744 -1.116 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.767 -11.919 0.797 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.656 -13.002 -0.256 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.892 -13.501 1.560 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.690 -11.963 1.296 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.006 -12.047 3.615 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.000 -10.862 2.807 1.00 0.00 H new ATOM 0 HE2 LYS A 36 5.598 -13.325 2.553 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.214 -13.315 4.194 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 4.562 -11.984 4.728 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.197 -10.777 3.716 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.053 -11.877 3.112 1.00 0.00 H new ATOM 528 N ILE A 37 6.550 -9.104 1.021 1.00 0.00 N ATOM 529 CA ILE A 37 6.680 -7.934 1.889 1.00 0.00 C ATOM 530 C ILE A 37 5.832 -8.246 3.134 1.00 0.00 C ATOM 531 O ILE A 37 5.071 -9.213 3.111 1.00 0.00 O ATOM 532 CB ILE A 37 6.235 -6.668 1.113 1.00 0.00 C ATOM 533 CG1 ILE A 37 7.332 -6.258 0.120 1.00 0.00 C ATOM 534 CG2 ILE A 37 5.840 -5.486 2.011 1.00 0.00 C ATOM 535 CD1 ILE A 37 7.025 -4.969 -0.651 1.00 0.00 C ATOM 0 H ILE A 37 5.609 -9.496 1.055 1.00 0.00 H new ATOM 0 HA ILE A 37 7.703 -7.729 2.203 1.00 0.00 H new ATOM 0 HB ILE A 37 5.325 -6.937 0.577 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.269 -6.131 0.662 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.484 -7.068 -0.593 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.542 -4.641 1.390 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.007 -5.778 2.651 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.690 -5.199 2.630 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.847 -4.747 -1.331 1.00 0.00 H new ATOM 0 HD12 ILE A 37 6.106 -5.097 -1.222 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.903 -4.145 0.052 1.00 0.00 H new ATOM 547 N ALA A 38 5.982 -7.498 4.231 1.00 0.00 N ATOM 548 CA ALA A 38 5.131 -7.611 5.413 1.00 0.00 C ATOM 549 C ALA A 38 4.093 -6.488 5.391 1.00 0.00 C ATOM 550 O ALA A 38 4.423 -5.371 4.994 1.00 0.00 O ATOM 551 CB ALA A 38 5.991 -7.527 6.677 1.00 0.00 C ATOM 0 H ALA A 38 6.709 -6.788 4.321 1.00 0.00 H new ATOM 0 HA ALA A 38 4.615 -8.571 5.411 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.354 -7.612 7.557 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.719 -8.339 6.677 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.514 -6.571 6.698 1.00 0.00 H new ATOM 557 N ILE A 39 2.849 -6.783 5.777 1.00 0.00 N ATOM 558 CA ILE A 39 1.733 -5.847 5.820 1.00 0.00 C ATOM 559 C ILE A 39 1.150 -5.801 7.241 1.00 0.00 C ATOM 560 O ILE A 39 1.537 -6.593 8.098 1.00 0.00 O ATOM 561 CB ILE A 39 0.739 -6.248 4.710 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.376 -6.013 3.330 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.632 -5.564 4.761 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.490 -4.529 2.951 1.00 0.00 C ATOM 0 H ILE A 39 2.586 -7.721 6.080 1.00 0.00 H new ATOM 0 HA ILE A 39 2.036 -4.821 5.613 1.00 0.00 H new ATOM 0 HB ILE A 39 0.537 -7.304 4.888 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.370 -6.460 3.317 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.784 -6.528 2.573 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.247 -5.921 3.935 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.121 -5.800 5.706 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.503 -4.485 4.678 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.948 -4.439 1.966 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.496 -4.081 2.931 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.107 -4.012 3.686 1.00 0.00 H new ATOM 576 N ASP A 40 0.277 -4.815 7.482 1.00 0.00 N ATOM 577 CA ASP A 40 -0.351 -4.474 8.755 1.00 0.00 C ATOM 578 C ASP A 40 0.690 -3.946 9.755 1.00 0.00 C ATOM 579 O ASP A 40 1.869 -3.797 9.421 1.00 0.00 O ATOM 580 CB ASP A 40 -1.200 -5.653 9.277 1.00 0.00 C ATOM 581 CG ASP A 40 -2.049 -5.304 10.494 1.00 0.00 C ATOM 582 OD1 ASP A 40 -2.374 -4.102 10.634 1.00 0.00 O ATOM 583 OD2 ASP A 40 -2.246 -6.201 11.340 1.00 0.00 O ATOM 0 H ASP A 40 -0.028 -4.192 6.734 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.052 -3.652 8.608 1.00 0.00 H new ATOM 0 HB2 ASP A 40 -1.853 -6.001 8.477 1.00 0.00 H new ATOM 0 HB3 ASP A 40 -0.539 -6.481 9.532 1.00 0.00 H new ATOM 588 N LYS A 41 0.253 -3.627 10.974 1.00 0.00 N ATOM 589 CA LYS A 41 1.086 -3.477 12.155 1.00 0.00 C ATOM 590 C LYS A 41 2.124 -2.372 11.990 1.00 0.00 C ATOM 591 O LYS A 41 1.789 -1.191 11.925 1.00 0.00 O ATOM 592 CB LYS A 41 1.629 -4.850 12.603 1.00 0.00 C ATOM 593 CG LYS A 41 0.485 -5.869 12.710 1.00 0.00 C ATOM 594 CD LYS A 41 0.758 -7.011 13.698 1.00 0.00 C ATOM 595 CE LYS A 41 0.490 -6.560 15.143 1.00 0.00 C ATOM 596 NZ LYS A 41 0.623 -7.674 16.105 1.00 0.00 N ATOM 0 H LYS A 41 -0.735 -3.460 11.167 1.00 0.00 H new ATOM 0 HA LYS A 41 0.479 -3.122 12.988 1.00 0.00 H new ATOM 0 HB2 LYS A 41 2.374 -5.204 11.890 1.00 0.00 H new ATOM 0 HB3 LYS A 41 2.130 -4.753 13.566 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -0.424 -5.349 13.013 1.00 0.00 H new ATOM 0 HG3 LYS A 41 0.296 -6.293 11.724 1.00 0.00 H new ATOM 0 HD2 LYS A 41 0.126 -7.866 13.456 1.00 0.00 H new ATOM 0 HD3 LYS A 41 1.792 -7.342 13.602 1.00 0.00 H new ATOM 0 HE2 LYS A 41 1.187 -5.766 15.410 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -0.513 -6.140 15.211 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 0.434 -7.326 17.067 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.059 -8.422 15.867 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.588 -8.059 16.059 1.00 0.00 H new ATOM 610 N LYS A 42 3.395 -2.755 11.978 1.00 0.00 N ATOM 611 CA LYS A 42 4.530 -1.858 11.813 1.00 0.00 C ATOM 612 C LYS A 42 5.063 -1.883 10.376 1.00 0.00 C ATOM 613 O LYS A 42 6.209 -1.502 10.151 1.00 0.00 O ATOM 614 CB LYS A 42 5.612 -2.182 12.867 1.00 0.00 C ATOM 615 CG LYS A 42 5.645 -1.129 13.982 1.00 0.00 C ATOM 616 CD LYS A 42 4.430 -1.254 14.913 1.00 0.00 C ATOM 617 CE LYS A 42 4.222 0.010 15.759 1.00 0.00 C ATOM 618 NZ LYS A 42 3.618 1.108 14.973 1.00 0.00 N ATOM 0 H LYS A 42 3.672 -3.731 12.086 1.00 0.00 H new ATOM 0 HA LYS A 42 4.203 -0.833 11.986 1.00 0.00 H new ATOM 0 HB2 LYS A 42 5.418 -3.164 13.298 1.00 0.00 H new ATOM 0 HB3 LYS A 42 6.588 -2.233 12.384 1.00 0.00 H new ATOM 0 HG2 LYS A 42 6.561 -1.240 14.562 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.666 -0.132 13.542 1.00 0.00 H new ATOM 0 HD2 LYS A 42 3.536 -1.444 14.319 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.564 -2.113 15.571 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.580 -0.224 16.609 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.180 0.338 16.163 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 3.447 1.926 15.593 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 4.265 1.383 14.207 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 2.716 0.788 14.566 1.00 0.00 H new ATOM 632 N SER A 43 4.221 -2.273 9.414 1.00 0.00 N ATOM 633 CA SER A 43 4.522 -2.199 7.992 1.00 0.00 C ATOM 634 C SER A 43 3.533 -1.238 7.328 1.00 0.00 C ATOM 635 O SER A 43 3.888 -0.086 7.081 1.00 0.00 O ATOM 636 CB SER A 43 4.538 -3.600 7.360 1.00 0.00 C ATOM 637 OG SER A 43 4.251 -4.632 8.291 1.00 0.00 O ATOM 0 H SER A 43 3.296 -2.655 9.612 1.00 0.00 H new ATOM 0 HA SER A 43 5.525 -1.801 7.835 1.00 0.00 H new ATOM 0 HB2 SER A 43 3.809 -3.636 6.550 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.517 -3.781 6.916 1.00 0.00 H new ATOM 0 HG SER A 43 3.367 -4.480 8.686 1.00 0.00 H new ATOM 643 N ALA A 44 2.284 -1.677 7.070 1.00 0.00 N ATOM 644 CA ALA A 44 1.247 -0.887 6.375 1.00 0.00 C ATOM 645 C ALA A 44 1.232 0.552 6.875 1.00 0.00 C ATOM 646 O ALA A 44 1.171 1.535 6.142 1.00 0.00 O ATOM 647 CB ALA A 44 -0.134 -1.500 6.608 1.00 0.00 C ATOM 0 H ALA A 44 1.962 -2.606 7.343 1.00 0.00 H new ATOM 0 HA ALA A 44 1.483 -0.897 5.311 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.887 -0.907 6.090 1.00 0.00 H new ATOM 0 HB2 ALA A 44 -0.149 -2.520 6.225 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.352 -1.510 7.676 1.00 0.00 H new ATOM 653 N HIS A 45 1.293 0.637 8.188 1.00 0.00 N ATOM 654 CA HIS A 45 1.041 1.840 8.946 1.00 0.00 C ATOM 655 C HIS A 45 2.314 2.595 9.303 1.00 0.00 C ATOM 656 O HIS A 45 2.232 3.608 10.004 1.00 0.00 O ATOM 657 CB HIS A 45 0.249 1.434 10.185 1.00 0.00 C ATOM 658 CG HIS A 45 -1.239 1.547 9.988 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.058 2.164 10.893 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.991 1.234 8.876 1.00 0.00 C ATOM 661 CE1 HIS A 45 -3.274 2.218 10.348 1.00 0.00 C ATOM 662 NE2 HIS A 45 -3.303 1.667 9.118 1.00 0.00 N ATOM 0 H HIS A 45 1.529 -0.162 8.777 1.00 0.00 H new ATOM 0 HA HIS A 45 0.469 2.542 8.339 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.499 0.407 10.450 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.549 2.062 11.024 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.789 2.516 11.812 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.635 0.745 7.982 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -4.135 2.652 10.835 1.00 0.00 H new ATOM 670 N LYS A 46 3.454 2.120 8.812 1.00 0.00 N ATOM 671 CA LYS A 46 4.770 2.678 9.049 1.00 0.00 C ATOM 672 C LYS A 46 5.238 3.247 7.714 1.00 0.00 C ATOM 673 O LYS A 46 5.123 4.446 7.475 1.00 0.00 O ATOM 674 CB LYS A 46 5.658 1.550 9.610 1.00 0.00 C ATOM 675 CG LYS A 46 7.177 1.756 9.506 1.00 0.00 C ATOM 676 CD LYS A 46 7.931 1.565 10.825 1.00 0.00 C ATOM 677 CE LYS A 46 9.435 1.653 10.515 1.00 0.00 C ATOM 678 NZ LYS A 46 10.279 1.413 11.702 1.00 0.00 N ATOM 0 H LYS A 46 3.481 1.297 8.210 1.00 0.00 H new ATOM 0 HA LYS A 46 4.797 3.485 9.781 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.404 1.407 10.660 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.403 0.626 9.092 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.577 1.060 8.769 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.371 2.762 9.133 1.00 0.00 H new ATOM 0 HD2 LYS A 46 7.643 2.330 11.546 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.687 0.600 11.270 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.685 0.925 9.744 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.660 2.639 10.108 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.282 1.484 11.435 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.063 2.123 12.431 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 10.088 0.462 12.078 1.00 0.00 H new ATOM 692 N ASP A 47 5.760 2.369 6.865 1.00 0.00 N ATOM 693 CA ASP A 47 6.479 2.660 5.634 1.00 0.00 C ATOM 694 C ASP A 47 5.714 2.099 4.434 1.00 0.00 C ATOM 695 O ASP A 47 5.617 2.741 3.392 1.00 0.00 O ATOM 696 CB ASP A 47 7.897 2.068 5.734 1.00 0.00 C ATOM 697 CG ASP A 47 7.958 0.665 6.335 1.00 0.00 C ATOM 698 OD1 ASP A 47 6.893 0.005 6.380 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.039 0.330 6.863 1.00 0.00 O ATOM 0 H ASP A 47 5.686 1.366 7.032 1.00 0.00 H new ATOM 0 HA ASP A 47 6.562 3.737 5.491 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.337 2.042 4.737 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.513 2.735 6.337 1.00 0.00 H new ATOM 704 N ALA A 48 5.163 0.897 4.577 1.00 0.00 N ATOM 705 CA ALA A 48 4.513 0.175 3.498 1.00 0.00 C ATOM 706 C ALA A 48 3.370 0.960 2.839 1.00 0.00 C ATOM 707 O ALA A 48 3.391 1.129 1.620 1.00 0.00 O ATOM 708 CB ALA A 48 4.040 -1.176 4.028 1.00 0.00 C ATOM 0 H ALA A 48 5.158 0.392 5.463 1.00 0.00 H new ATOM 0 HA ALA A 48 5.243 0.026 2.702 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.549 -1.729 3.227 1.00 0.00 H new ATOM 0 HB2 ALA A 48 4.896 -1.745 4.390 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.336 -1.020 4.845 1.00 0.00 H new ATOM 714 N CYS A 49 2.354 1.398 3.603 1.00 0.00 N ATOM 715 CA CYS A 49 1.175 2.063 3.045 1.00 0.00 C ATOM 716 C CYS A 49 1.166 3.554 3.418 1.00 0.00 C ATOM 717 O CYS A 49 1.390 4.394 2.542 1.00 0.00 O ATOM 718 CB CYS A 49 -0.127 1.335 3.334 1.00 0.00 C ATOM 719 SG CYS A 49 -0.159 -0.438 2.939 1.00 0.00 S ATOM 0 H CYS A 49 2.331 1.299 4.618 1.00 0.00 H new ATOM 0 HA CYS A 49 1.252 2.014 1.959 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.359 1.454 4.392 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.925 1.825 2.776 1.00 0.00 H new ATOM 724 N LYS A 50 0.922 3.928 4.688 1.00 0.00 N ATOM 725 CA LYS A 50 1.024 5.316 5.132 1.00 0.00 C ATOM 726 C LYS A 50 2.468 5.851 5.094 1.00 0.00 C ATOM 727 O LYS A 50 3.049 6.134 6.140 1.00 0.00 O ATOM 728 CB LYS A 50 0.484 5.449 6.561 1.00 0.00 C ATOM 729 CG LYS A 50 -1.030 5.284 6.684 1.00 0.00 C ATOM 730 CD LYS A 50 -1.547 5.801 8.040 1.00 0.00 C ATOM 731 CE LYS A 50 -0.976 5.051 9.254 1.00 0.00 C ATOM 732 NZ LYS A 50 0.394 5.476 9.628 1.00 0.00 N ATOM 0 H LYS A 50 0.651 3.276 5.424 1.00 0.00 H new ATOM 0 HA LYS A 50 0.430 5.910 4.437 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.970 4.704 7.190 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.763 6.428 6.952 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.523 5.825 5.876 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.293 4.232 6.571 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.302 6.859 8.131 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -2.634 5.723 8.056 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.638 5.201 10.107 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.969 3.982 9.039 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.071 4.728 9.375 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.638 6.349 9.119 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 0.436 5.649 10.653 1.00 0.00 H new ATOM 746 N THR A 51 3.013 6.083 3.901 1.00 0.00 N ATOM 747 CA THR A 51 4.230 6.855 3.681 1.00 0.00 C ATOM 748 C THR A 51 4.216 7.370 2.244 1.00 0.00 C ATOM 749 O THR A 51 4.128 8.578 2.041 1.00 0.00 O ATOM 750 CB THR A 51 5.481 6.053 4.070 1.00 0.00 C ATOM 751 OG1 THR A 51 5.699 6.189 5.460 1.00 0.00 O ATOM 752 CG2 THR A 51 6.766 6.515 3.378 1.00 0.00 C ATOM 0 H THR A 51 2.606 5.727 3.036 1.00 0.00 H new ATOM 0 HA THR A 51 4.266 7.726 4.336 1.00 0.00 H new ATOM 0 HB THR A 51 5.281 5.027 3.760 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.855 6.052 5.938 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.600 5.896 3.709 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.651 6.422 2.298 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.963 7.556 3.634 1.00 0.00 H new ATOM 760 N CYS A 52 4.198 6.486 1.240 1.00 0.00 N ATOM 761 CA CYS A 52 4.021 6.920 -0.146 1.00 0.00 C ATOM 762 C CYS A 52 2.730 7.732 -0.268 1.00 0.00 C ATOM 763 O CYS A 52 2.728 8.863 -0.752 1.00 0.00 O ATOM 764 CB CYS A 52 3.992 5.730 -1.057 1.00 0.00 C ATOM 765 SG CYS A 52 3.753 6.299 -2.772 1.00 0.00 S ATOM 0 H CYS A 52 4.303 5.479 1.361 1.00 0.00 H new ATOM 0 HA CYS A 52 4.859 7.552 -0.439 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.923 5.169 -0.973 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.186 5.055 -0.769 1.00 0.00 H new ATOM 770 N HIS A 53 1.644 7.184 0.284 1.00 0.00 N ATOM 771 CA HIS A 53 0.357 7.859 0.374 1.00 0.00 C ATOM 772 C HIS A 53 0.410 9.185 1.140 1.00 0.00 C ATOM 773 O HIS A 53 -0.535 9.957 1.040 1.00 0.00 O ATOM 774 CB HIS A 53 -0.681 6.922 1.004 1.00 0.00 C ATOM 775 CG HIS A 53 -1.377 6.057 -0.013 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.622 6.310 -0.533 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.862 4.965 -0.660 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.852 5.385 -1.477 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.816 4.534 -1.593 1.00 0.00 N ATOM 0 H HIS A 53 1.639 6.246 0.685 1.00 0.00 H new ATOM 0 HA HIS A 53 0.067 8.110 -0.646 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.190 6.286 1.741 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.423 7.515 1.539 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -3.254 7.061 -0.254 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.105 4.517 -0.483 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.754 5.330 -2.069 1.00 0.00 H new ATOM 787 N LYS A 54 1.462 9.482 1.912 1.00 0.00 N ATOM 788 CA LYS A 54 1.591 10.787 2.553 1.00 0.00 C ATOM 789 C LYS A 54 2.108 11.849 1.579 1.00 0.00 C ATOM 790 O LYS A 54 2.070 13.032 1.910 1.00 0.00 O ATOM 791 CB LYS A 54 2.475 10.709 3.802 1.00 0.00 C ATOM 792 CG LYS A 54 1.899 9.711 4.816 1.00 0.00 C ATOM 793 CD LYS A 54 2.600 9.813 6.180 1.00 0.00 C ATOM 794 CE LYS A 54 1.893 10.777 7.148 1.00 0.00 C ATOM 795 NZ LYS A 54 1.740 12.142 6.604 1.00 0.00 N ATOM 0 H LYS A 54 2.229 8.838 2.105 1.00 0.00 H new ATOM 0 HA LYS A 54 0.592 11.091 2.867 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.484 10.407 3.521 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.553 11.695 4.260 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.832 9.895 4.941 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.004 8.698 4.428 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.648 8.823 6.633 1.00 0.00 H new ATOM 0 HD3 LYS A 54 3.627 10.145 6.031 1.00 0.00 H new ATOM 0 HE2 LYS A 54 0.909 10.378 7.393 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.458 10.825 8.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 1.366 12.771 7.343 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 2.665 12.494 6.285 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 1.081 12.123 5.800 1.00 0.00 H new ATOM 809 N SER A 55 2.593 11.447 0.400 1.00 0.00 N ATOM 810 CA SER A 55 3.007 12.355 -0.659 1.00 0.00 C ATOM 811 C SER A 55 2.438 11.844 -1.985 1.00 0.00 C ATOM 812 O SER A 55 3.138 11.751 -2.993 1.00 0.00 O ATOM 813 CB SER A 55 4.538 12.479 -0.654 1.00 0.00 C ATOM 814 OG SER A 55 4.956 13.664 -1.306 1.00 0.00 O ATOM 0 H SER A 55 2.708 10.463 0.157 1.00 0.00 H new ATOM 0 HA SER A 55 2.617 13.361 -0.504 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.903 12.478 0.373 1.00 0.00 H new ATOM 0 HB3 SER A 55 4.978 11.613 -1.149 1.00 0.00 H new ATOM 0 HG SER A 55 5.934 13.720 -1.288 1.00 0.00 H new ATOM 820 N ASN A 56 1.147 11.501 -1.983 1.00 0.00 N ATOM 821 CA ASN A 56 0.398 11.097 -3.163 1.00 0.00 C ATOM 822 C ASN A 56 -1.073 11.010 -2.770 1.00 0.00 C ATOM 823 O ASN A 56 -1.366 10.942 -1.580 1.00 0.00 O ATOM 824 CB ASN A 56 0.904 9.749 -3.705 1.00 0.00 C ATOM 825 CG ASN A 56 1.337 9.882 -5.158 1.00 0.00 C ATOM 826 OD1 ASN A 56 0.630 9.462 -6.065 1.00 0.00 O ATOM 827 ND2 ASN A 56 2.492 10.496 -5.390 1.00 0.00 N ATOM 0 H ASN A 56 0.583 11.499 -1.133 1.00 0.00 H new ATOM 0 HA ASN A 56 0.533 11.827 -3.961 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.742 9.400 -3.101 1.00 0.00 H new ATOM 0 HB3 ASN A 56 0.117 8.999 -3.622 1.00 0.00 H new ATOM 0 HD21 ASN A 56 2.815 10.630 -6.348 1.00 0.00 H new ATOM 0 HD22 ASN A 56 3.056 10.833 -4.610 1.00 0.00 H new ATOM 834 N ASN A 57 -1.973 11.005 -3.760 1.00 0.00 N ATOM 835 CA ASN A 57 -3.420 10.848 -3.602 1.00 0.00 C ATOM 836 C ASN A 57 -4.106 12.062 -2.970 1.00 0.00 C ATOM 837 O ASN A 57 -3.627 12.645 -2.002 1.00 0.00 O ATOM 838 CB ASN A 57 -3.792 9.576 -2.820 1.00 0.00 C ATOM 839 CG ASN A 57 -3.372 8.317 -3.559 1.00 0.00 C ATOM 840 OD1 ASN A 57 -2.273 7.812 -3.368 1.00 0.00 O ATOM 841 ND2 ASN A 57 -4.247 7.799 -4.414 1.00 0.00 N ATOM 0 H ASN A 57 -1.698 11.115 -4.736 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.794 10.756 -4.622 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -3.315 9.599 -1.840 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -4.868 9.556 -2.650 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -4.012 6.955 -4.936 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.154 8.246 -4.549 1.00 0.00 H new ATOM 848 N GLY A 58 -5.291 12.404 -3.487 1.00 0.00 N ATOM 849 CA GLY A 58 -6.227 13.294 -2.814 1.00 0.00 C ATOM 850 C GLY A 58 -6.554 12.779 -1.406 1.00 0.00 C ATOM 851 O GLY A 58 -6.296 13.472 -0.420 1.00 0.00 O ATOM 0 H GLY A 58 -5.624 12.066 -4.390 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -5.801 14.295 -2.750 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -7.144 13.374 -3.399 1.00 0.00 H new ATOM 855 N PRO A 59 -7.101 11.559 -1.273 1.00 0.00 N ATOM 856 CA PRO A 59 -7.299 10.909 0.018 1.00 0.00 C ATOM 857 C PRO A 59 -5.966 10.389 0.580 1.00 0.00 C ATOM 858 O PRO A 59 -5.763 9.193 0.770 1.00 0.00 O ATOM 859 CB PRO A 59 -8.325 9.811 -0.262 1.00 0.00 C ATOM 860 CG PRO A 59 -8.054 9.422 -1.710 1.00 0.00 C ATOM 861 CD PRO A 59 -7.676 10.757 -2.347 1.00 0.00 C ATOM 0 HA PRO A 59 -7.665 11.583 0.793 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -8.197 8.963 0.411 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -9.345 10.173 -0.129 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -7.249 8.692 -1.790 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -8.932 8.981 -2.183 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -6.960 10.616 -3.156 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -8.550 11.247 -2.777 1.00 0.00 H new ATOM 869 N THR A 60 -5.068 11.327 0.876 1.00 0.00 N ATOM 870 CA THR A 60 -3.849 11.108 1.648 1.00 0.00 C ATOM 871 C THR A 60 -4.187 11.033 3.138 1.00 0.00 C ATOM 872 O THR A 60 -3.558 10.295 3.898 1.00 0.00 O ATOM 873 CB THR A 60 -2.839 12.230 1.336 1.00 0.00 C ATOM 874 OG1 THR A 60 -1.706 12.126 2.165 1.00 0.00 O ATOM 875 CG2 THR A 60 -3.364 13.663 1.492 1.00 0.00 C ATOM 0 H THR A 60 -5.174 12.295 0.573 1.00 0.00 H new ATOM 0 HA THR A 60 -3.390 10.159 1.370 1.00 0.00 H new ATOM 0 HB THR A 60 -2.612 12.074 0.282 1.00 0.00 H new ATOM 0 HG1 THR A 60 -1.170 11.353 1.890 1.00 0.00 H new ATOM 0 HG21 THR A 60 -2.571 14.370 1.248 1.00 0.00 H new ATOM 0 HG22 THR A 60 -4.207 13.817 0.819 1.00 0.00 H new ATOM 0 HG23 THR A 60 -3.687 13.822 2.521 1.00 0.00 H new ATOM 883 N LYS A 61 -5.188 11.816 3.553 1.00 0.00 N ATOM 884 CA LYS A 61 -5.658 11.856 4.925 1.00 0.00 C ATOM 885 C LYS A 61 -6.286 10.524 5.345 1.00 0.00 C ATOM 886 O LYS A 61 -6.421 9.596 4.547 1.00 0.00 O ATOM 887 CB LYS A 61 -6.567 13.068 5.131 1.00 0.00 C ATOM 888 CG LYS A 61 -7.923 12.804 4.486 1.00 0.00 C ATOM 889 CD LYS A 61 -8.740 14.091 4.312 1.00 0.00 C ATOM 890 CE LYS A 61 -8.281 14.876 3.071 1.00 0.00 C ATOM 891 NZ LYS A 61 -8.918 16.207 2.988 1.00 0.00 N ATOM 0 H LYS A 61 -5.696 12.445 2.931 1.00 0.00 H new ATOM 0 HA LYS A 61 -4.808 11.987 5.595 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -6.691 13.265 6.196 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.111 13.956 4.693 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.776 12.334 3.513 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.484 12.099 5.099 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -9.798 13.844 4.219 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.635 14.715 5.200 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -7.198 14.994 3.097 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -8.518 14.305 2.173 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -8.580 16.701 2.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -9.951 16.095 2.936 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -8.672 16.763 3.832 1.00 0.00 H new ATOM 905 N CYS A 62 -6.669 10.438 6.618 1.00 0.00 N ATOM 906 CA CYS A 62 -7.206 9.214 7.180 1.00 0.00 C ATOM 907 C CYS A 62 -8.570 8.870 6.572 1.00 0.00 C ATOM 908 O CYS A 62 -9.219 9.725 5.969 1.00 0.00 O ATOM 909 CB CYS A 62 -7.224 9.341 8.682 1.00 0.00 C ATOM 910 SG CYS A 62 -7.551 7.752 9.505 1.00 0.00 S ATOM 0 H CYS A 62 -6.614 11.213 7.279 1.00 0.00 H new ATOM 0 HA CYS A 62 -6.567 8.368 6.925 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.266 9.734 9.023 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.987 10.063 8.974 1.00 0.00 H new ATOM 915 N GLY A 63 -8.964 7.597 6.662 1.00 0.00 N ATOM 916 CA GLY A 63 -10.043 7.041 5.854 1.00 0.00 C ATOM 917 C GLY A 63 -9.686 7.113 4.367 1.00 0.00 C ATOM 918 O GLY A 63 -10.554 7.333 3.526 1.00 0.00 O ATOM 0 H GLY A 63 -8.540 6.924 7.300 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.225 6.005 6.141 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.966 7.590 6.040 1.00 0.00 H new ATOM 922 N GLY A 64 -8.395 6.954 4.047 1.00 0.00 N ATOM 923 CA GLY A 64 -7.901 7.065 2.685 1.00 0.00 C ATOM 924 C GLY A 64 -8.092 5.745 1.942 1.00 0.00 C ATOM 925 O GLY A 64 -8.801 5.674 0.943 1.00 0.00 O ATOM 0 H GLY A 64 -7.669 6.745 4.733 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -8.429 7.863 2.163 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -6.845 7.335 2.695 1.00 0.00 H new ATOM 929 N CYS A 65 -7.434 4.697 2.442 1.00 0.00 N ATOM 930 CA CYS A 65 -7.454 3.355 1.866 1.00 0.00 C ATOM 931 C CYS A 65 -8.701 2.612 2.349 1.00 0.00 C ATOM 932 O CYS A 65 -9.365 1.915 1.586 1.00 0.00 O ATOM 933 CB CYS A 65 -6.200 2.628 2.290 1.00 0.00 C ATOM 934 SG CYS A 65 -4.746 3.490 1.650 1.00 0.00 S ATOM 0 H CYS A 65 -6.858 4.762 3.281 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.486 3.408 0.778 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.151 2.572 3.377 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.219 1.603 1.918 1.00 0.00 H new ATOM 939 N HIS A 66 -8.992 2.757 3.643 1.00 0.00 N ATOM 940 CA HIS A 66 -10.119 2.132 4.314 1.00 0.00 C ATOM 941 C HIS A 66 -11.418 2.840 3.955 1.00 0.00 C ATOM 942 O HIS A 66 -11.503 4.059 4.092 1.00 0.00 O ATOM 943 CB HIS A 66 -9.917 2.243 5.823 1.00 0.00 C ATOM 944 CG HIS A 66 -8.703 1.503 6.306 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.662 0.183 6.681 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.501 2.068 6.616 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.455 -0.036 7.232 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.714 1.088 7.221 1.00 0.00 N ATOM 0 H HIS A 66 -8.427 3.333 4.268 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.178 1.090 4.001 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.828 3.294 6.096 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.799 1.855 6.332 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -9.408 -0.503 6.564 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.211 3.091 6.427 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -7.125 -0.984 7.629 1.00 0.00 H new ATOM 956 N ILE A 67 -12.441 2.075 3.570 1.00 0.00 N ATOM 957 CA ILE A 67 -13.790 2.591 3.377 1.00 0.00 C ATOM 958 C ILE A 67 -14.616 2.263 4.627 1.00 0.00 C ATOM 959 O ILE A 67 -15.547 1.460 4.574 1.00 0.00 O ATOM 960 CB ILE A 67 -14.382 2.032 2.066 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.429 2.221 0.867 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.746 2.667 1.748 1.00 0.00 C ATOM 963 CD1 ILE A 67 -13.040 3.678 0.588 1.00 0.00 C ATOM 0 H ILE A 67 -12.353 1.076 3.383 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.794 3.675 3.263 1.00 0.00 H new ATOM 0 HB ILE A 67 -14.518 0.962 2.226 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -12.522 1.644 1.046 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -13.900 1.807 -0.024 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -16.133 2.250 0.818 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -16.443 2.456 2.559 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.629 3.745 1.641 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -12.369 3.718 -0.270 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.937 4.260 0.375 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -12.537 4.094 1.461 1.00 0.00 H new ATOM 975 N LYS A 68 -14.262 2.874 5.762 1.00 0.00 N ATOM 976 CA LYS A 68 -14.981 2.824 7.023 1.00 0.00 C ATOM 977 C LYS A 68 -14.279 3.822 7.946 1.00 0.00 C ATOM 978 O LYS A 68 -13.187 4.281 7.537 1.00 0.00 O ATOM 979 CB LYS A 68 -14.938 1.407 7.619 1.00 0.00 C ATOM 980 CG LYS A 68 -15.955 1.149 8.738 1.00 0.00 C ATOM 981 CD LYS A 68 -17.362 0.945 8.149 1.00 0.00 C ATOM 982 CE LYS A 68 -18.426 0.726 9.231 1.00 0.00 C ATOM 983 NZ LYS A 68 -18.161 -0.478 10.044 1.00 0.00 N ATOM 984 OXT LYS A 68 -14.823 4.084 9.040 1.00 0.00 O ATOM 0 H LYS A 68 -13.419 3.446 5.821 1.00 0.00 H new ATOM 0 HA LYS A 68 -16.033 3.076 6.892 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -15.108 0.686 6.819 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -13.937 1.222 8.007 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -15.662 0.268 9.308 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -15.963 1.990 9.432 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -17.631 1.815 7.550 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -17.350 0.087 7.477 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -18.464 1.600 9.882 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -19.405 0.636 8.761 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -18.957 -0.641 10.693 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -18.050 -1.302 9.419 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -17.289 -0.341 10.594 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.905 -6.918 -5.163 1.00 0.00 FE HETATM 1000 CHA HEC A 69 4.378 -9.615 -3.067 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.649 -8.857 -7.384 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.907 -4.264 -7.345 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.530 -4.848 -2.691 1.00 0.00 C HETATM 1004 NA HEC A 69 5.417 -8.869 -5.215 1.00 0.00 N HETATM 1005 C1A HEC A 69 5.075 -9.786 -4.266 1.00 0.00 C HETATM 1006 C2A HEC A 69 5.562 -11.060 -4.716 1.00 0.00 C HETATM 1007 C3A HEC A 69 6.286 -10.853 -5.869 1.00 0.00 C HETATM 1008 C4A HEC A 69 6.141 -9.457 -6.219 1.00 0.00 C HETATM 1009 CMA HEC A 69 7.027 -11.921 -6.637 1.00 0.00 C HETATM 1010 CAA HEC A 69 5.201 -12.380 -4.092 1.00 0.00 C HETATM 1011 CBA HEC A 69 3.694 -12.690 -4.189 1.00 0.00 C HETATM 1012 CGA HEC A 69 3.132 -12.445 -5.594 1.00 0.00 C HETATM 1013 O1A HEC A 69 2.187 -11.632 -5.718 1.00 0.00 O HETATM 1014 O2A HEC A 69 3.650 -13.082 -6.533 1.00 0.00 O HETATM 1015 NB HEC A 69 5.676 -6.603 -7.028 1.00 0.00 N HETATM 1016 C1B HEC A 69 6.375 -7.529 -7.743 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.783 -6.895 -8.978 1.00 0.00 C HETATM 1018 C3B HEC A 69 6.219 -5.635 -9.004 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.547 -5.444 -7.738 1.00 0.00 C HETATM 1020 CMB HEC A 69 7.710 -7.482 -10.021 1.00 0.00 C HETATM 1021 CAB HEC A 69 6.260 -4.642 -10.152 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.432 -5.093 -11.360 1.00 0.00 C HETATM 1023 NC HEC A 69 4.348 -4.922 -5.032 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.424 -4.040 -6.062 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.892 -2.783 -5.593 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.661 -2.914 -4.244 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.834 -4.306 -3.928 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.601 -1.557 -6.415 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.464 -1.802 -3.230 1.00 0.00 C HETATM 1030 CBC HEC A 69 2.118 -1.082 -3.317 1.00 0.00 C HETATM 1031 ND HEC A 69 4.060 -7.188 -3.217 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.610 -6.196 -2.411 1.00 0.00 C HETATM 1033 C2D HEC A 69 3.198 -6.787 -1.162 1.00 0.00 C HETATM 1034 C3D HEC A 69 3.419 -8.142 -1.263 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.958 -8.382 -2.586 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.642 -6.058 0.044 1.00 0.00 C HETATM 1037 CAD HEC A 69 3.462 -9.112 -0.103 1.00 0.00 C HETATM 1038 CBD HEC A 69 2.143 -9.643 0.456 1.00 0.00 C HETATM 1039 CGD HEC A 69 2.455 -10.455 1.712 1.00 0.00 C HETATM 1040 O1D HEC A 69 3.429 -11.239 1.651 1.00 0.00 O HETATM 1041 O2D HEC A 69 1.774 -10.252 2.737 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.376 -5.336 0.403 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.727 -5.537 -0.236 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 2.423 -6.776 0.834 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.519 -1.210 -6.888 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 2.866 -1.800 -7.183 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.206 -0.772 -5.770 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 8.682 -7.686 -9.571 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 7.286 -8.410 -10.404 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.831 -6.773 -10.840 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 7.782 -12.374 -5.994 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 6.324 -12.687 -6.966 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 7.510 -11.475 -7.506 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 1.470 -8.819 0.693 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 1.638 -10.264 -0.284 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 2.011 -0.629 -4.303 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.312 -1.798 -3.157 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 2.071 -0.305 -2.554 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.816 -6.044 -11.730 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.390 -5.213 -11.063 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.500 -4.343 -12.148 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 3.522 -13.729 -3.909 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 3.153 -12.072 -3.472 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 4.060 -9.970 -0.411 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 3.996 -8.627 0.714 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.764 -13.175 -4.581 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 5.501 -12.376 -3.044 1.00 0.00 H new HETATM 0 HHD HEC A 69 3.211 -4.174 -1.896 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.780 -3.476 -8.087 1.00 0.00 H new HETATM 0 HHB HEC A 69 7.286 -9.451 -8.039 1.00 0.00 H new HETATM 0 HHA HEC A 69 4.151 -10.501 -2.475 1.00 0.00 H new HETATM 0 H2D HEC A 69 1.955 -10.956 3.395 1.00 0.00 H new HETATM 0 H2A HEC A 69 3.203 -12.848 -7.373 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.696 3.076 -2.924 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -4.207 4.454 -4.863 1.00 0.00 C HETATM 1076 CHB HEC A 70 -4.047 1.202 -1.145 1.00 0.00 C HETATM 1077 CHC HEC A 70 0.829 1.616 -1.006 1.00 0.00 C HETATM 1078 CHD HEC A 70 0.706 4.975 -4.551 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.762 2.901 -2.954 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.579 3.570 -3.832 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.932 3.147 -3.554 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.887 2.274 -2.490 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.500 2.082 -2.138 1.00 0.00 C HETATM 1084 CMA HEC A 70 -7.081 1.606 -1.847 1.00 0.00 C HETATM 1085 CAA HEC A 70 -7.181 3.573 -4.289 1.00 0.00 C HETATM 1086 CBA HEC A 70 -7.775 4.872 -3.740 1.00 0.00 C HETATM 1087 CGA HEC A 70 -9.065 5.229 -4.463 1.00 0.00 C HETATM 1088 O1A HEC A 70 -9.099 6.333 -5.046 1.00 0.00 O HETATM 1089 O2A HEC A 70 -9.984 4.383 -4.426 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.616 1.657 -1.367 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.696 1.038 -0.813 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.206 0.129 0.203 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.835 0.284 0.283 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.475 1.237 -0.742 1.00 0.00 C HETATM 1095 CMB HEC A 70 -3.066 -0.835 0.982 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.162 -0.486 1.152 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.352 -1.930 0.687 1.00 0.00 C HETATM 1098 NC HEC A 70 0.398 3.237 -2.817 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.194 2.529 -1.972 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.566 2.872 -2.238 1.00 0.00 C HETATM 1101 C3C HEC A 70 2.542 3.901 -3.163 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.155 4.081 -3.567 1.00 0.00 C HETATM 1103 CMC HEC A 70 3.764 2.177 -1.607 1.00 0.00 C HETATM 1104 CAC HEC A 70 3.711 4.721 -3.684 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.110 4.089 -3.692 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.744 4.485 -4.433 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.638 5.100 -4.953 1.00 0.00 C HETATM 1108 C2D HEC A 70 -1.091 5.903 -6.066 1.00 0.00 C HETATM 1109 C3D HEC A 70 -2.454 5.728 -6.183 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.878 4.853 -5.110 1.00 0.00 C HETATM 1111 CMD HEC A 70 -0.226 6.673 -7.037 1.00 0.00 C HETATM 1112 CAD HEC A 70 -3.304 6.292 -7.301 1.00 0.00 C HETATM 1113 CBD HEC A 70 -3.205 5.469 -8.587 1.00 0.00 C HETATM 1114 CGD HEC A 70 -3.773 6.249 -9.763 1.00 0.00 C HETATM 1115 O1D HEC A 70 -5.008 6.418 -9.794 1.00 0.00 O HETATM 1116 O2D HEC A 70 -2.956 6.680 -10.606 1.00 0.00 O HETATM 0 HMD3 HEC A 70 0.364 7.411 -6.493 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 0.442 5.984 -7.554 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -0.859 7.180 -7.765 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 3.718 2.285 -0.523 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 3.749 1.119 -1.867 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 4.684 2.629 -1.978 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.823 -0.281 1.537 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.554 -1.525 0.294 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.444 -1.397 1.679 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.759 2.367 -1.460 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.602 1.000 -2.588 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.745 0.969 -1.029 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -2.164 5.212 -8.782 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -3.748 4.531 -8.469 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.394 3.820 -2.674 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.102 3.194 -4.315 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 5.830 4.803 -4.093 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.603 -2.454 0.728 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.726 -1.936 -0.337 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 1.069 -2.430 1.338 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -7.970 4.765 -2.673 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -7.054 5.682 -3.853 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -4.344 6.331 -6.978 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -2.996 7.317 -7.505 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -6.949 3.703 -5.346 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -7.926 2.780 -4.221 1.00 0.00 H new HETATM 0 HHD HEC A 70 1.445 5.614 -5.035 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.621 1.162 -0.410 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.786 0.613 -0.602 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.991 4.852 -5.507 1.00 0.00 H new HETATM 0 H2D HEC A 70 -3.127 7.631 -10.771 1.00 0.00 H new HETATM 0 H2A HEC A 70 -10.823 4.799 -4.714 1.00 0.00 H new HETATM 1149 FE HEC A 71 -5.011 1.388 8.119 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.784 -1.940 9.080 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.703 2.179 10.999 1.00 0.00 C HETATM 1152 CHC HEC A 71 -5.025 4.731 7.149 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.668 0.586 4.950 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.625 0.314 9.750 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.383 -1.023 9.962 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.920 -1.339 11.272 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.324 -0.153 11.839 1.00 0.00 C HETATM 1158 C4A HEC A 71 -6.271 0.861 10.818 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.586 0.088 13.303 1.00 0.00 C HETATM 1160 CAA HEC A 71 -6.054 -2.701 11.927 1.00 0.00 C HETATM 1161 CBA HEC A 71 -7.445 -3.339 11.780 1.00 0.00 C HETATM 1162 CGA HEC A 71 -8.604 -2.483 12.302 1.00 0.00 C HETATM 1163 O1A HEC A 71 -8.634 -2.191 13.521 1.00 0.00 O HETATM 1164 O2A HEC A 71 -9.476 -2.143 11.475 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.765 3.131 8.908 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.431 3.211 10.096 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.748 4.602 10.323 1.00 0.00 C HETATM 1168 C3B HEC A 71 -6.201 5.320 9.280 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.623 4.371 8.360 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.535 5.151 11.489 1.00 0.00 C HETATM 1171 CAB HEC A 71 -6.022 6.818 9.180 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.769 7.286 9.929 1.00 0.00 C HETATM 1173 NC HEC A 71 -4.399 2.489 6.362 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.523 3.835 6.226 1.00 0.00 C HETATM 1175 C2C HEC A 71 -4.082 4.207 4.899 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.770 3.038 4.240 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.922 1.947 5.197 1.00 0.00 C HETATM 1178 CMC HEC A 71 -4.052 5.607 4.297 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.410 2.946 2.761 1.00 0.00 C HETATM 1180 CBC HEC A 71 -2.219 3.831 2.379 1.00 0.00 C HETATM 1181 ND HEC A 71 -4.314 -0.356 7.199 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.839 -0.436 5.910 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.544 -1.830 5.665 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.804 -2.533 6.821 1.00 0.00 C HETATM 1185 C4D HEC A 71 -4.330 -1.597 7.792 1.00 0.00 C HETATM 1186 CMD HEC A 71 -3.065 -2.420 4.362 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.587 -4.021 6.995 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.545 -4.893 6.174 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.005 -6.308 6.044 1.00 0.00 C HETATM 1190 O1D HEC A 71 -3.607 -6.652 4.911 1.00 0.00 O HETATM 1191 O2D HEC A 71 -3.971 -7.001 7.080 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.804 -2.231 3.583 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -2.117 -1.961 4.082 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.928 -3.495 4.478 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -5.061 6.019 4.284 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.406 6.248 4.898 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.667 5.557 3.278 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.533 4.712 11.494 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -7.025 4.904 12.420 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.616 6.234 11.396 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.378 -0.578 13.645 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -5.677 -0.107 13.872 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -6.893 1.123 13.452 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -5.525 -4.915 6.651 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -4.682 -4.458 5.184 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -2.455 4.872 2.598 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.343 3.529 2.952 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -2.011 3.722 1.315 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.854 7.019 10.982 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.889 6.805 9.502 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.672 8.368 9.836 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.619 -3.558 10.726 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -7.449 -4.292 12.308 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.562 -4.263 6.715 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.697 -4.273 8.050 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -5.312 -3.373 11.497 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -5.821 -2.606 12.988 1.00 0.00 H new HETATM 0 HHD HEC A 71 -3.318 0.303 3.957 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.950 5.793 6.917 1.00 0.00 H new HETATM 0 HHB HEC A 71 -7.283 2.414 11.892 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.665 -2.972 9.411 1.00 0.00 H new HETATM 0 H2D HEC A 71 -3.810 -7.938 6.842 1.00 0.00 H new HETATM 0 H2A HEC A 71 -9.098 -1.487 10.852 1.00 0.00 H new