USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=22 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 9 LYS NZ :NH3+ 151:sc= 1.04 (180deg=-0.252) USER MOD Set 1.2: A 71 HEC O2A : rot 130:sc= 0.9 USER MOD Single : A 1 ALA N :NH3+ 180:sc= 1.2 (180deg=1.2) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0885 USER MOD Single : A 6 TYR OH : rot 30:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 1.07 K(o=1.1,f=-5.5!) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.122 K(o=-0.12,f=-4.2!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 23 LYS NZ :NH3+ -146:sc= 1.06 (180deg=0.0622) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.00155) USER MOD Single : A 41 LYS NZ :NH3+ -174:sc= 1.16 (180deg=1.12) 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+ 174:sc= 0.699 (180deg=0.483) USER MOD Single : A 50 LYS NZ :NH3+ 172:sc= 1.13 (180deg=1.11) USER MOD Single : A 51 THR OG1 : rot 120:sc= -0.286 USER MOD Single : A 54 LYS NZ :NH3+ 166:sc= 1.23 (180deg=0.988) USER MOD Single : A 55 SER OG : rot -40:sc= 0.605 USER MOD Single : A 56 ASN : amide:sc= 0.561 K(o=0.56,f=-3.3!) USER MOD Single : A 57 ASN : amide:sc=-0.00489 X(o=-0.0049,f=-0.068) USER MOD Single : A 60 THR OG1 : rot -32:sc= 0.223 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 175:sc= 0 (180deg=-0.0112) USER MOD Single : A 69 HEC O2A : rot 167:sc= 0 USER MOD Single : A 69 HEC O2D : rot 120:sc= 0 USER MOD Single : A 70 HEC O2A : rot 177:sc= 0 USER MOD Single : A 70 HEC O2D : rot 167:sc= -0.108 USER MOD Single : A 71 HEC O2D : rot 178:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -0.922 -11.414 -10.463 1.00 0.00 N ATOM 2 CA ALA A 1 -0.522 -10.308 -9.580 1.00 0.00 C ATOM 3 C ALA A 1 -1.022 -9.033 -10.250 1.00 0.00 C ATOM 4 O ALA A 1 -0.721 -8.835 -11.424 1.00 0.00 O ATOM 5 CB ALA A 1 -1.068 -10.518 -8.159 1.00 0.00 C ATOM 0 H1 ALA A 1 -0.605 -12.316 -10.054 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.957 -11.423 -10.561 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.487 -11.286 -11.399 1.00 0.00 H new ATOM 0 HA ALA A 1 0.559 -10.249 -9.450 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -0.759 -9.687 -7.524 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.157 -10.565 -8.191 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -0.676 -11.450 -7.753 1.00 0.00 H new ATOM 13 N ASP A 2 -1.896 -8.283 -9.580 1.00 0.00 N ATOM 14 CA ASP A 2 -2.932 -7.488 -10.222 1.00 0.00 C ATOM 15 C ASP A 2 -3.646 -6.692 -9.132 1.00 0.00 C ATOM 16 O ASP A 2 -3.487 -5.473 -9.068 1.00 0.00 O ATOM 17 CB ASP A 2 -3.878 -8.392 -11.039 1.00 0.00 C ATOM 18 CG ASP A 2 -4.062 -9.762 -10.405 1.00 0.00 C ATOM 19 OD1 ASP A 2 -4.732 -9.809 -9.359 1.00 0.00 O ATOM 20 OD2 ASP A 2 -3.375 -10.704 -10.871 1.00 0.00 O ATOM 0 H ASP A 2 -1.901 -8.212 -8.562 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.508 -6.786 -10.940 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.849 -7.905 -11.134 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.481 -8.512 -12.047 1.00 0.00 H new ATOM 25 N VAL A 3 -4.349 -7.387 -8.242 1.00 0.00 N ATOM 26 CA VAL A 3 -5.029 -6.841 -7.074 1.00 0.00 C ATOM 27 C VAL A 3 -4.981 -7.890 -5.958 1.00 0.00 C ATOM 28 O VAL A 3 -5.070 -9.083 -6.241 1.00 0.00 O ATOM 29 CB VAL A 3 -6.465 -6.424 -7.455 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.314 -7.602 -7.954 1.00 0.00 C ATOM 31 CG2 VAL A 3 -7.189 -5.729 -6.295 1.00 0.00 C ATOM 0 H VAL A 3 -4.465 -8.397 -8.321 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.535 -5.941 -6.709 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.351 -5.716 -8.276 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.314 -7.249 -8.207 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.848 -8.037 -8.838 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -7.384 -8.358 -7.171 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.196 -5.453 -6.608 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.247 -6.407 -5.444 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.640 -4.832 -6.008 1.00 0.00 H new ATOM 41 N VAL A 4 -4.795 -7.469 -4.704 1.00 0.00 N ATOM 42 CA VAL A 4 -4.726 -8.367 -3.551 1.00 0.00 C ATOM 43 C VAL A 4 -5.469 -7.726 -2.372 1.00 0.00 C ATOM 44 O VAL A 4 -4.858 -7.262 -1.416 1.00 0.00 O ATOM 45 CB VAL A 4 -3.260 -8.719 -3.211 1.00 0.00 C ATOM 46 CG1 VAL A 4 -3.187 -9.771 -2.092 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.505 -9.287 -4.422 1.00 0.00 C ATOM 0 H VAL A 4 -4.687 -6.485 -4.460 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.216 -9.312 -3.787 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.797 -7.785 -2.894 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -2.144 -9.999 -1.874 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.668 -9.382 -1.195 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -3.697 -10.679 -2.413 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.479 -9.520 -4.135 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.000 -10.195 -4.766 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.499 -8.550 -5.225 1.00 0.00 H new ATOM 57 N THR A 5 -6.799 -7.689 -2.442 1.00 0.00 N ATOM 58 CA THR A 5 -7.668 -7.213 -1.373 1.00 0.00 C ATOM 59 C THR A 5 -7.278 -7.815 -0.010 1.00 0.00 C ATOM 60 O THR A 5 -6.973 -9.004 0.068 1.00 0.00 O ATOM 61 CB THR A 5 -9.095 -7.617 -1.759 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.297 -7.326 -3.130 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.148 -6.894 -0.919 1.00 0.00 C ATOM 0 H THR A 5 -7.313 -7.998 -3.267 1.00 0.00 H new ATOM 0 HA THR A 5 -7.578 -6.132 -1.262 1.00 0.00 H new ATOM 0 HB THR A 5 -9.208 -8.685 -1.570 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.207 -7.582 -3.388 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.143 -7.213 -1.229 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.002 -7.135 0.134 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.051 -5.818 -1.062 1.00 0.00 H new ATOM 71 N TYR A 6 -7.318 -7.010 1.058 1.00 0.00 N ATOM 72 CA TYR A 6 -7.061 -7.419 2.433 1.00 0.00 C ATOM 73 C TYR A 6 -8.239 -6.986 3.305 1.00 0.00 C ATOM 74 O TYR A 6 -8.714 -5.853 3.206 1.00 0.00 O ATOM 75 CB TYR A 6 -5.758 -6.786 2.948 1.00 0.00 C ATOM 76 CG TYR A 6 -4.528 -7.652 2.769 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.199 -8.605 3.750 1.00 0.00 C ATOM 78 CD2 TYR A 6 -3.697 -7.491 1.645 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.053 -9.403 3.602 1.00 0.00 C ATOM 80 CE2 TYR A 6 -2.551 -8.291 1.496 1.00 0.00 C ATOM 81 CZ TYR A 6 -2.232 -9.249 2.473 1.00 0.00 C ATOM 82 OH TYR A 6 -1.123 -10.028 2.336 1.00 0.00 O ATOM 0 H TYR A 6 -7.540 -6.018 0.979 1.00 0.00 H new ATOM 0 HA TYR A 6 -6.950 -8.503 2.475 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.599 -5.839 2.431 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -5.874 -6.556 4.007 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -4.829 -8.723 4.619 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.940 -6.752 0.896 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -2.803 -10.135 4.356 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.916 -8.169 0.631 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.274 -10.892 2.773 1.00 0.00 H new ATOM 92 N GLU A 7 -8.695 -7.888 4.172 1.00 0.00 N ATOM 93 CA GLU A 7 -9.689 -7.593 5.188 1.00 0.00 C ATOM 94 C GLU A 7 -9.090 -6.691 6.273 1.00 0.00 C ATOM 95 O GLU A 7 -7.909 -6.349 6.228 1.00 0.00 O ATOM 96 CB GLU A 7 -10.184 -8.917 5.788 1.00 0.00 C ATOM 97 CG GLU A 7 -10.826 -9.823 4.730 1.00 0.00 C ATOM 98 CD GLU A 7 -11.282 -11.138 5.349 1.00 0.00 C ATOM 99 OE1 GLU A 7 -12.042 -11.057 6.338 1.00 0.00 O ATOM 100 OE2 GLU A 7 -10.849 -12.190 4.834 1.00 0.00 O ATOM 0 H GLU A 7 -8.376 -8.857 4.184 1.00 0.00 H new ATOM 0 HA GLU A 7 -10.530 -7.061 4.743 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -9.348 -9.439 6.253 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -10.908 -8.710 6.576 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -11.677 -9.314 4.277 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -10.111 -10.020 3.931 1.00 0.00 H new ATOM 107 N ASN A 8 -9.928 -6.301 7.237 1.00 0.00 N ATOM 108 CA ASN A 8 -9.628 -5.687 8.532 1.00 0.00 C ATOM 109 C ASN A 8 -10.908 -5.005 9.008 1.00 0.00 C ATOM 110 O ASN A 8 -11.843 -4.838 8.227 1.00 0.00 O ATOM 111 CB ASN A 8 -8.468 -4.677 8.527 1.00 0.00 C ATOM 112 CG ASN A 8 -8.789 -3.478 7.652 1.00 0.00 C ATOM 113 OD1 ASN A 8 -9.303 -2.469 8.134 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.514 -3.588 6.361 1.00 0.00 N ATOM 0 H ASN A 8 -10.934 -6.420 7.117 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.293 -6.480 9.200 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -8.267 -4.344 9.545 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -7.561 -5.162 8.166 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.729 -2.819 5.726 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.088 -4.442 6.001 1.00 0.00 H new ATOM 121 N LYS A 9 -10.963 -4.627 10.287 1.00 0.00 N ATOM 122 CA LYS A 9 -12.159 -4.041 10.873 1.00 0.00 C ATOM 123 C LYS A 9 -12.365 -2.606 10.385 1.00 0.00 C ATOM 124 O LYS A 9 -13.483 -2.226 10.048 1.00 0.00 O ATOM 125 CB LYS A 9 -12.053 -4.075 12.401 1.00 0.00 C ATOM 126 CG LYS A 9 -12.002 -5.510 12.954 1.00 0.00 C ATOM 127 CD LYS A 9 -10.764 -5.740 13.831 1.00 0.00 C ATOM 128 CE LYS A 9 -10.818 -4.918 15.129 1.00 0.00 C ATOM 129 NZ LYS A 9 -9.514 -4.906 15.821 1.00 0.00 N ATOM 0 H LYS A 9 -10.183 -4.720 10.937 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.023 -4.627 10.558 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.158 -3.537 12.712 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.906 -3.552 12.833 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.902 -5.707 13.537 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.997 -6.219 12.126 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -10.684 -6.799 14.076 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -9.868 -5.474 13.270 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -11.118 -3.895 14.900 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -11.578 -5.333 15.791 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -9.416 -4.023 16.361 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -9.458 -5.717 16.470 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -8.748 -4.970 15.120 1.00 0.00 H new ATOM 143 N LYS A 10 -11.309 -1.785 10.411 1.00 0.00 N ATOM 144 CA LYS A 10 -11.441 -0.357 10.174 1.00 0.00 C ATOM 145 C LYS A 10 -12.020 -0.032 8.797 1.00 0.00 C ATOM 146 O LYS A 10 -12.783 0.923 8.675 1.00 0.00 O ATOM 147 CB LYS A 10 -10.098 0.349 10.409 1.00 0.00 C ATOM 148 CG LYS A 10 -10.322 1.752 10.983 1.00 0.00 C ATOM 149 CD LYS A 10 -11.003 1.671 12.362 1.00 0.00 C ATOM 150 CE LYS A 10 -10.430 2.714 13.326 1.00 0.00 C ATOM 151 NZ LYS A 10 -11.140 2.723 14.624 1.00 0.00 N ATOM 0 H LYS A 10 -10.354 -2.093 10.595 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.164 0.025 10.895 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.487 -0.238 11.095 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.547 0.417 9.471 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.368 2.271 11.073 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.939 2.336 10.300 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -12.076 1.826 12.250 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.867 0.673 12.779 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.372 2.510 13.493 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.496 3.702 12.871 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -10.719 3.443 15.245 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.144 2.944 14.469 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.056 1.788 15.072 1.00 0.00 H new ATOM 165 N GLY A 11 -11.651 -0.808 7.778 1.00 0.00 N ATOM 166 CA GLY A 11 -12.289 -0.753 6.475 1.00 0.00 C ATOM 167 C GLY A 11 -11.480 -1.575 5.483 1.00 0.00 C ATOM 168 O GLY A 11 -10.257 -1.655 5.596 1.00 0.00 O ATOM 0 H GLY A 11 -10.898 -1.493 7.839 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.307 -1.138 6.539 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.360 0.280 6.136 1.00 0.00 H new ATOM 172 N ASN A 12 -12.149 -2.222 4.532 1.00 0.00 N ATOM 173 CA ASN A 12 -11.510 -3.214 3.677 1.00 0.00 C ATOM 174 C ASN A 12 -10.458 -2.540 2.792 1.00 0.00 C ATOM 175 O ASN A 12 -10.698 -1.445 2.286 1.00 0.00 O ATOM 176 CB ASN A 12 -12.573 -3.934 2.847 1.00 0.00 C ATOM 177 CG ASN A 12 -11.993 -5.205 2.244 1.00 0.00 C ATOM 178 OD1 ASN A 12 -11.280 -5.152 1.252 1.00 0.00 O ATOM 179 ND2 ASN A 12 -12.282 -6.354 2.850 1.00 0.00 N ATOM 0 H ASN A 12 -13.139 -2.075 4.335 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.999 -3.958 4.288 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -13.431 -4.178 3.473 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.933 -3.278 2.055 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -11.905 -7.230 2.489 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -12.881 -6.359 3.676 1.00 0.00 H new ATOM 186 N VAL A 13 -9.288 -3.161 2.640 1.00 0.00 N ATOM 187 CA VAL A 13 -8.161 -2.616 1.897 1.00 0.00 C ATOM 188 C VAL A 13 -8.152 -3.232 0.496 1.00 0.00 C ATOM 189 O VAL A 13 -7.733 -4.371 0.311 1.00 0.00 O ATOM 190 CB VAL A 13 -6.865 -2.885 2.689 1.00 0.00 C ATOM 191 CG1 VAL A 13 -5.607 -2.772 1.824 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.729 -1.885 3.845 1.00 0.00 C ATOM 0 H VAL A 13 -9.097 -4.079 3.041 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.243 -1.536 1.774 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.945 -3.907 3.058 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -4.726 -2.971 2.435 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -5.657 -3.497 1.012 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.540 -1.767 1.408 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.810 -2.087 4.395 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.698 -0.871 3.447 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -7.582 -1.986 4.516 1.00 0.00 H new ATOM 202 N THR A 14 -8.567 -2.468 -0.514 1.00 0.00 N ATOM 203 CA THR A 14 -8.452 -2.857 -1.914 1.00 0.00 C ATOM 204 C THR A 14 -7.013 -2.602 -2.375 1.00 0.00 C ATOM 205 O THR A 14 -6.743 -1.638 -3.081 1.00 0.00 O ATOM 206 CB THR A 14 -9.499 -2.090 -2.740 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.774 -2.308 -2.163 1.00 0.00 O ATOM 208 CG2 THR A 14 -9.560 -2.577 -4.192 1.00 0.00 C ATOM 0 H THR A 14 -8.996 -1.553 -0.379 1.00 0.00 H new ATOM 0 HA THR A 14 -8.657 -3.918 -2.054 1.00 0.00 H new ATOM 0 HB THR A 14 -9.217 -1.037 -2.737 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.453 -1.824 -2.678 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.313 -2.006 -4.736 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.588 -2.437 -4.664 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.823 -3.635 -4.210 1.00 0.00 H new ATOM 216 N PHE A 15 -6.066 -3.433 -1.933 1.00 0.00 N ATOM 217 CA PHE A 15 -4.665 -3.250 -2.299 1.00 0.00 C ATOM 218 C PHE A 15 -4.442 -3.598 -3.771 1.00 0.00 C ATOM 219 O PHE A 15 -4.847 -4.682 -4.196 1.00 0.00 O ATOM 220 CB PHE A 15 -3.779 -4.143 -1.427 1.00 0.00 C ATOM 221 CG PHE A 15 -2.304 -3.871 -1.569 1.00 0.00 C ATOM 222 CD1 PHE A 15 -1.822 -2.577 -1.326 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.411 -4.902 -1.918 1.00 0.00 C ATOM 224 CE1 PHE A 15 -0.454 -2.311 -1.418 1.00 0.00 C ATOM 225 CE2 PHE A 15 -0.048 -4.617 -2.084 1.00 0.00 C ATOM 226 CZ PHE A 15 0.429 -3.324 -1.815 1.00 0.00 C ATOM 0 H PHE A 15 -6.245 -4.233 -1.326 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.402 -2.204 -2.140 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.063 -4.010 -0.383 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -3.971 -5.186 -1.680 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.509 -1.785 -1.067 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.775 -5.909 -2.057 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -0.077 -1.326 -1.184 1.00 0.00 H new ATOM 0 HE2 PHE A 15 0.631 -5.388 -2.417 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.483 -3.109 -1.915 1.00 0.00 H new ATOM 236 N ASP A 16 -3.768 -2.730 -4.535 1.00 0.00 N ATOM 237 CA ASP A 16 -3.508 -2.978 -5.943 1.00 0.00 C ATOM 238 C ASP A 16 -2.106 -3.538 -6.066 1.00 0.00 C ATOM 239 O ASP A 16 -1.244 -3.225 -5.245 1.00 0.00 O ATOM 240 CB ASP A 16 -3.579 -1.689 -6.763 1.00 0.00 C ATOM 241 CG ASP A 16 -4.912 -0.979 -6.622 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.880 -1.486 -7.227 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.913 0.062 -5.932 1.00 0.00 O ATOM 0 H ASP A 16 -3.394 -1.846 -4.191 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.261 -3.670 -6.321 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.780 -1.018 -6.448 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.405 -1.921 -7.814 1.00 0.00 H new ATOM 248 N HIS A 17 -1.854 -4.289 -7.132 1.00 0.00 N ATOM 249 CA HIS A 17 -0.521 -4.662 -7.532 1.00 0.00 C ATOM 250 C HIS A 17 -0.233 -3.995 -8.871 1.00 0.00 C ATOM 251 O HIS A 17 0.697 -3.198 -8.970 1.00 0.00 O ATOM 252 CB HIS A 17 -0.441 -6.191 -7.583 1.00 0.00 C ATOM 253 CG HIS A 17 0.654 -6.770 -6.728 1.00 0.00 C ATOM 254 ND1 HIS A 17 0.478 -7.615 -5.657 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.980 -6.433 -6.770 1.00 0.00 C ATOM 256 CE1 HIS A 17 1.675 -7.790 -5.084 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.630 -7.075 -5.708 1.00 0.00 N ATOM 0 H HIS A 17 -2.584 -4.655 -7.743 1.00 0.00 H new ATOM 0 HA HIS A 17 0.239 -4.327 -6.826 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.397 -6.607 -7.264 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.287 -6.503 -8.616 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -0.403 -8.032 -5.355 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.445 -5.784 -7.497 1.00 0.00 H new ATOM 0 HE1 HIS A 17 1.852 -8.425 -4.229 1.00 0.00 H new ATOM 265 N LYS A 18 -1.044 -4.282 -9.895 1.00 0.00 N ATOM 266 CA LYS A 18 -0.829 -3.691 -11.212 1.00 0.00 C ATOM 267 C LYS A 18 -1.152 -2.202 -11.183 1.00 0.00 C ATOM 268 O LYS A 18 -0.304 -1.391 -11.542 1.00 0.00 O ATOM 269 CB LYS A 18 -1.612 -4.420 -12.310 1.00 0.00 C ATOM 270 CG LYS A 18 -0.847 -5.671 -12.768 1.00 0.00 C ATOM 271 CD LYS A 18 -1.664 -6.515 -13.757 1.00 0.00 C ATOM 272 CE LYS A 18 -1.690 -5.877 -15.155 1.00 0.00 C ATOM 273 NZ LYS A 18 -2.513 -6.651 -16.105 1.00 0.00 N ATOM 0 H LYS A 18 -1.844 -4.912 -9.835 1.00 0.00 H new ATOM 0 HA LYS A 18 0.226 -3.808 -11.461 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -2.596 -4.703 -11.937 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -1.772 -3.752 -13.157 1.00 0.00 H new ATOM 0 HG2 LYS A 18 0.091 -5.371 -13.236 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.591 -6.277 -11.899 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -1.238 -7.516 -13.821 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.683 -6.625 -13.387 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -2.080 -4.862 -15.082 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.672 -5.801 -15.537 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.502 -6.184 -17.034 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.127 -7.612 -16.196 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.491 -6.702 -15.755 1.00 0.00 H new ATOM 287 N ALA A 19 -2.359 -1.832 -10.747 1.00 0.00 N ATOM 288 CA ALA A 19 -2.760 -0.429 -10.749 1.00 0.00 C ATOM 289 C ALA A 19 -1.808 0.420 -9.901 1.00 0.00 C ATOM 290 O ALA A 19 -1.518 1.557 -10.268 1.00 0.00 O ATOM 291 CB ALA A 19 -4.222 -0.269 -10.326 1.00 0.00 C ATOM 0 H ALA A 19 -3.065 -2.477 -10.393 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.687 -0.057 -11.771 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.491 0.787 -10.337 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.863 -0.814 -11.019 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.355 -0.666 -9.320 1.00 0.00 H new ATOM 297 N HIS A 20 -1.252 -0.135 -8.812 1.00 0.00 N ATOM 298 CA HIS A 20 -0.150 0.552 -8.152 1.00 0.00 C ATOM 299 C HIS A 20 1.048 0.599 -9.116 1.00 0.00 C ATOM 300 O HIS A 20 1.560 1.675 -9.425 1.00 0.00 O ATOM 301 CB HIS A 20 0.250 -0.133 -6.835 1.00 0.00 C ATOM 302 CG HIS A 20 -0.432 0.315 -5.557 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.024 -0.518 -4.638 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.340 1.553 -4.969 1.00 0.00 C ATOM 305 CE1 HIS A 20 -1.345 0.217 -3.562 1.00 0.00 C ATOM 306 NE2 HIS A 20 -0.929 1.485 -3.696 1.00 0.00 N ATOM 0 H HIS A 20 -1.537 -1.019 -8.390 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.472 1.562 -7.898 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.073 -1.202 -6.949 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.324 0.000 -6.703 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.190 -1.518 -4.753 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.109 2.430 -5.411 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -1.871 -0.164 -2.699 1.00 0.00 H new ATOM 314 N ALA A 21 1.525 -0.567 -9.569 1.00 0.00 N ATOM 315 CA ALA A 21 2.709 -0.695 -10.413 1.00 0.00 C ATOM 316 C ALA A 21 2.757 0.320 -11.556 1.00 0.00 C ATOM 317 O ALA A 21 3.830 0.862 -11.805 1.00 0.00 O ATOM 318 CB ALA A 21 2.866 -2.115 -10.957 1.00 0.00 C ATOM 0 H ALA A 21 1.087 -1.462 -9.352 1.00 0.00 H new ATOM 0 HA ALA A 21 3.552 -0.474 -9.759 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.759 -2.169 -11.580 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.960 -2.814 -10.126 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.991 -2.375 -11.553 1.00 0.00 H new ATOM 324 N GLU A 22 1.637 0.594 -12.232 1.00 0.00 N ATOM 325 CA GLU A 22 1.600 1.596 -13.294 1.00 0.00 C ATOM 326 C GLU A 22 2.166 2.946 -12.835 1.00 0.00 C ATOM 327 O GLU A 22 2.887 3.603 -13.584 1.00 0.00 O ATOM 328 CB GLU A 22 0.180 1.758 -13.847 1.00 0.00 C ATOM 329 CG GLU A 22 -0.340 0.429 -14.409 1.00 0.00 C ATOM 330 CD GLU A 22 -1.523 0.605 -15.350 1.00 0.00 C ATOM 331 OE1 GLU A 22 -2.288 1.568 -15.135 1.00 0.00 O ATOM 332 OE2 GLU A 22 -1.640 -0.237 -16.267 1.00 0.00 O ATOM 0 H GLU A 22 0.744 0.133 -12.060 1.00 0.00 H new ATOM 0 HA GLU A 22 2.242 1.234 -14.097 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.485 2.109 -13.058 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.174 2.516 -14.630 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.467 -0.076 -14.939 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.633 -0.219 -13.583 1.00 0.00 H new ATOM 339 N LYS A 23 1.859 3.363 -11.604 1.00 0.00 N ATOM 340 CA LYS A 23 2.439 4.565 -11.027 1.00 0.00 C ATOM 341 C LYS A 23 3.818 4.295 -10.428 1.00 0.00 C ATOM 342 O LYS A 23 4.647 5.206 -10.459 1.00 0.00 O ATOM 343 CB LYS A 23 1.494 5.173 -9.981 1.00 0.00 C ATOM 344 CG LYS A 23 0.530 6.177 -10.617 1.00 0.00 C ATOM 345 CD LYS A 23 1.004 7.640 -10.535 1.00 0.00 C ATOM 346 CE LYS A 23 2.260 8.001 -11.352 1.00 0.00 C ATOM 347 NZ LYS A 23 3.541 7.672 -10.679 1.00 0.00 N ATOM 0 H LYS A 23 1.206 2.877 -10.989 1.00 0.00 H new ATOM 0 HA LYS A 23 2.572 5.288 -11.832 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.927 4.379 -9.495 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.078 5.668 -9.205 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.384 5.911 -11.664 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.441 6.093 -10.128 1.00 0.00 H new ATOM 0 HD2 LYS A 23 0.187 8.283 -10.863 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.197 7.878 -9.489 1.00 0.00 H new ATOM 0 HE2 LYS A 23 2.220 7.478 -12.308 1.00 0.00 H new ATOM 0 HE3 LYS A 23 2.242 9.068 -11.572 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.258 8.383 -10.930 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 3.401 7.670 -9.648 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.863 6.732 -10.986 1.00 0.00 H new ATOM 361 N LEU A 24 4.012 3.132 -9.804 1.00 0.00 N ATOM 362 CA LEU A 24 5.150 2.812 -8.964 1.00 0.00 C ATOM 363 C LEU A 24 6.339 2.164 -9.677 1.00 0.00 C ATOM 364 O LEU A 24 7.457 2.661 -9.565 1.00 0.00 O ATOM 365 CB LEU A 24 4.644 1.878 -7.865 1.00 0.00 C ATOM 366 CG LEU A 24 3.969 2.679 -6.747 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.521 3.086 -6.997 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.950 1.826 -5.488 1.00 0.00 C ATOM 0 H LEU A 24 3.349 2.361 -9.878 1.00 0.00 H new ATOM 0 HA LEU A 24 5.543 3.756 -8.586 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.937 1.162 -8.285 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.475 1.303 -7.457 1.00 0.00 H new ATOM 0 HG LEU A 24 4.554 3.596 -6.673 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.148 3.647 -6.140 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.467 3.709 -7.890 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.912 2.194 -7.140 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.473 2.380 -4.680 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.392 0.909 -5.678 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.972 1.576 -5.202 1.00 0.00 H new ATOM 380 N GLY A 25 6.131 1.015 -10.322 1.00 0.00 N ATOM 381 CA GLY A 25 7.200 0.263 -10.967 1.00 0.00 C ATOM 382 C GLY A 25 7.971 -0.671 -10.025 1.00 0.00 C ATOM 383 O GLY A 25 9.198 -0.653 -10.015 1.00 0.00 O ATOM 0 H GLY A 25 5.212 0.581 -10.410 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.775 -0.328 -11.778 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.901 0.965 -11.418 1.00 0.00 H new ATOM 387 N CYS A 26 7.249 -1.509 -9.271 1.00 0.00 N ATOM 388 CA CYS A 26 7.748 -2.623 -8.449 1.00 0.00 C ATOM 389 C CYS A 26 8.698 -2.191 -7.323 1.00 0.00 C ATOM 390 O CYS A 26 8.330 -2.252 -6.148 1.00 0.00 O ATOM 391 CB CYS A 26 8.340 -3.770 -9.250 1.00 0.00 C ATOM 392 SG CYS A 26 7.463 -4.260 -10.766 1.00 0.00 S ATOM 0 H CYS A 26 6.234 -1.423 -9.214 1.00 0.00 H new ATOM 0 HA CYS A 26 6.845 -3.005 -7.973 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.361 -3.502 -9.521 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.402 -4.641 -8.598 1.00 0.00 H new ATOM 397 N ASP A 27 9.909 -1.749 -7.669 1.00 0.00 N ATOM 398 CA ASP A 27 10.990 -1.436 -6.736 1.00 0.00 C ATOM 399 C ASP A 27 10.721 -0.160 -5.926 1.00 0.00 C ATOM 400 O ASP A 27 11.550 0.270 -5.129 1.00 0.00 O ATOM 401 CB ASP A 27 12.325 -1.358 -7.490 1.00 0.00 C ATOM 402 CG ASP A 27 12.804 -2.733 -7.935 1.00 0.00 C ATOM 403 OD1 ASP A 27 13.295 -3.480 -7.059 1.00 0.00 O ATOM 404 OD2 ASP A 27 12.669 -3.022 -9.143 1.00 0.00 O ATOM 0 H ASP A 27 10.172 -1.594 -8.642 1.00 0.00 H new ATOM 0 HA ASP A 27 11.045 -2.245 -6.007 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.213 -0.712 -8.361 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.078 -0.901 -6.849 1.00 0.00 H new ATOM 409 N ALA A 28 9.550 0.457 -6.110 1.00 0.00 N ATOM 410 CA ALA A 28 9.049 1.488 -5.219 1.00 0.00 C ATOM 411 C ALA A 28 8.458 0.879 -3.939 1.00 0.00 C ATOM 412 O ALA A 28 8.275 1.596 -2.957 1.00 0.00 O ATOM 413 CB ALA A 28 7.998 2.307 -5.963 1.00 0.00 C ATOM 0 H ALA A 28 8.925 0.248 -6.889 1.00 0.00 H new ATOM 0 HA ALA A 28 9.874 2.133 -4.916 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.612 3.086 -5.306 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.450 2.765 -6.843 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.181 1.655 -6.272 1.00 0.00 H new ATOM 419 N CYS A 29 8.123 -0.418 -3.960 1.00 0.00 N ATOM 420 CA CYS A 29 7.650 -1.175 -2.803 1.00 0.00 C ATOM 421 C CYS A 29 8.654 -2.282 -2.484 1.00 0.00 C ATOM 422 O CYS A 29 9.094 -2.425 -1.345 1.00 0.00 O ATOM 423 CB CYS A 29 6.303 -1.793 -3.076 1.00 0.00 C ATOM 424 SG CYS A 29 4.984 -0.556 -3.190 1.00 0.00 S ATOM 0 H CYS A 29 8.177 -0.982 -4.808 1.00 0.00 H new ATOM 0 HA CYS A 29 7.554 -0.493 -1.958 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.348 -2.359 -4.007 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.065 -2.502 -2.283 1.00 0.00 H new ATOM 429 N HIS A 30 8.984 -3.092 -3.494 1.00 0.00 N ATOM 430 CA HIS A 30 10.003 -4.122 -3.404 1.00 0.00 C ATOM 431 C HIS A 30 11.391 -3.481 -3.496 1.00 0.00 C ATOM 432 O HIS A 30 11.505 -2.260 -3.554 1.00 0.00 O ATOM 433 CB HIS A 30 9.736 -5.133 -4.523 1.00 0.00 C ATOM 434 CG HIS A 30 8.443 -5.871 -4.310 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.243 -6.894 -3.411 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.275 -5.678 -4.994 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.982 -7.325 -3.574 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.349 -6.615 -4.523 1.00 0.00 N ATOM 0 H HIS A 30 8.538 -3.043 -4.410 1.00 0.00 H new ATOM 0 HA HIS A 30 9.969 -4.646 -2.449 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.706 -4.615 -5.482 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.558 -5.847 -4.572 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.925 -7.257 -2.745 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.099 -4.937 -5.759 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.536 -8.135 -3.016 1.00 0.00 H new ATOM 446 N GLU A 31 12.443 -4.302 -3.501 1.00 0.00 N ATOM 447 CA GLU A 31 13.816 -3.841 -3.634 1.00 0.00 C ATOM 448 C GLU A 31 14.659 -4.997 -4.174 1.00 0.00 C ATOM 449 O GLU A 31 15.168 -5.802 -3.399 1.00 0.00 O ATOM 450 CB GLU A 31 14.321 -3.333 -2.270 1.00 0.00 C ATOM 451 CG GLU A 31 15.711 -2.688 -2.361 1.00 0.00 C ATOM 452 CD GLU A 31 16.195 -2.219 -0.995 1.00 0.00 C ATOM 453 OE1 GLU A 31 16.366 -3.098 -0.121 1.00 0.00 O ATOM 454 OE2 GLU A 31 16.386 -0.994 -0.845 1.00 0.00 O ATOM 0 H GLU A 31 12.359 -5.315 -3.412 1.00 0.00 H new ATOM 0 HA GLU A 31 13.889 -3.008 -4.333 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.612 -2.607 -1.871 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.355 -4.165 -1.566 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.420 -3.405 -2.774 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.677 -1.842 -3.047 1.00 0.00 H new ATOM 461 N GLY A 32 14.787 -5.099 -5.500 1.00 0.00 N ATOM 462 CA GLY A 32 15.677 -6.052 -6.145 1.00 0.00 C ATOM 463 C GLY A 32 15.190 -7.492 -5.979 1.00 0.00 C ATOM 464 O GLY A 32 15.574 -8.169 -5.030 1.00 0.00 O ATOM 0 H GLY A 32 14.269 -4.515 -6.156 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.754 -5.815 -7.206 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.678 -5.957 -5.723 1.00 0.00 H new ATOM 468 N THR A 33 14.372 -7.960 -6.928 1.00 0.00 N ATOM 469 CA THR A 33 13.825 -9.313 -6.986 1.00 0.00 C ATOM 470 C THR A 33 12.712 -9.479 -5.938 1.00 0.00 C ATOM 471 O THR A 33 12.996 -9.756 -4.774 1.00 0.00 O ATOM 472 CB THR A 33 14.934 -10.372 -6.859 1.00 0.00 C ATOM 473 OG1 THR A 33 15.982 -10.078 -7.765 1.00 0.00 O ATOM 474 CG2 THR A 33 14.414 -11.780 -7.162 1.00 0.00 C ATOM 0 H THR A 33 14.062 -7.379 -7.707 1.00 0.00 H new ATOM 0 HA THR A 33 13.373 -9.472 -7.965 1.00 0.00 H new ATOM 0 HB THR A 33 15.292 -10.346 -5.830 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.687 -10.753 -7.680 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.228 -12.498 -7.061 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.618 -12.033 -6.461 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.025 -11.813 -8.180 1.00 0.00 H new ATOM 482 N PRO A 34 11.435 -9.300 -6.317 1.00 0.00 N ATOM 483 CA PRO A 34 10.335 -9.357 -5.372 1.00 0.00 C ATOM 484 C PRO A 34 10.109 -10.791 -4.891 1.00 0.00 C ATOM 485 O PRO A 34 10.494 -11.748 -5.561 1.00 0.00 O ATOM 486 CB PRO A 34 9.125 -8.811 -6.131 1.00 0.00 C ATOM 487 CG PRO A 34 9.421 -9.183 -7.579 1.00 0.00 C ATOM 488 CD PRO A 34 10.942 -9.064 -7.665 1.00 0.00 C ATOM 0 HA PRO A 34 10.531 -8.773 -4.473 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.195 -9.261 -5.782 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.024 -7.733 -6.005 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.082 -10.192 -7.813 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.924 -8.510 -8.278 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.352 -9.792 -8.364 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.237 -8.078 -8.022 1.00 0.00 H new ATOM 496 N ALA A 35 9.474 -10.931 -3.724 1.00 0.00 N ATOM 497 CA ALA A 35 9.227 -12.225 -3.093 1.00 0.00 C ATOM 498 C ALA A 35 7.937 -12.207 -2.283 1.00 0.00 C ATOM 499 O ALA A 35 7.106 -13.099 -2.410 1.00 0.00 O ATOM 500 CB ALA A 35 10.426 -12.616 -2.223 1.00 0.00 C ATOM 0 H ALA A 35 9.115 -10.141 -3.188 1.00 0.00 H new ATOM 0 HA ALA A 35 9.104 -12.976 -3.873 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.236 -13.582 -1.755 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.320 -12.683 -2.844 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.576 -11.862 -1.451 1.00 0.00 H new ATOM 506 N LYS A 36 7.810 -11.189 -1.435 1.00 0.00 N ATOM 507 CA LYS A 36 6.749 -10.886 -0.492 1.00 0.00 C ATOM 508 C LYS A 36 7.082 -9.563 0.208 1.00 0.00 C ATOM 509 O LYS A 36 8.216 -9.103 0.090 1.00 0.00 O ATOM 510 CB LYS A 36 6.603 -12.030 0.490 1.00 0.00 C ATOM 511 CG LYS A 36 7.903 -12.338 1.229 1.00 0.00 C ATOM 512 CD LYS A 36 7.592 -12.633 2.689 1.00 0.00 C ATOM 513 CE LYS A 36 7.384 -11.347 3.504 1.00 0.00 C ATOM 514 NZ LYS A 36 7.158 -11.626 4.937 1.00 0.00 N ATOM 0 H LYS A 36 8.538 -10.476 -1.392 1.00 0.00 H new ATOM 0 HA LYS A 36 5.793 -10.772 -1.003 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.827 -11.785 1.215 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.272 -12.921 -0.043 1.00 0.00 H new ATOM 0 HG2 LYS A 36 8.402 -13.192 0.771 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.587 -11.492 1.154 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.696 -13.251 2.751 1.00 0.00 H new ATOM 0 HD3 LYS A 36 8.408 -13.210 3.124 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.257 -10.704 3.394 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.531 -10.799 3.103 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.922 -10.741 5.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 6.372 -12.300 5.040 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.020 -12.034 5.351 1.00 0.00 H new ATOM 528 N ILE A 37 6.134 -8.985 0.954 1.00 0.00 N ATOM 529 CA ILE A 37 6.349 -7.871 1.879 1.00 0.00 C ATOM 530 C ILE A 37 5.462 -8.155 3.100 1.00 0.00 C ATOM 531 O ILE A 37 4.454 -8.850 2.968 1.00 0.00 O ATOM 532 CB ILE A 37 6.029 -6.511 1.215 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.823 -6.326 -0.093 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.304 -5.344 2.178 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.664 -4.939 -0.722 1.00 0.00 C ATOM 0 H ILE A 37 5.162 -9.292 0.928 1.00 0.00 H new ATOM 0 HA ILE A 37 7.395 -7.796 2.178 1.00 0.00 H new ATOM 0 HB ILE A 37 4.967 -6.511 0.971 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.880 -6.505 0.106 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.502 -7.080 -0.812 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.070 -4.401 1.683 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.682 -5.452 3.067 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.355 -5.351 2.467 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.252 -4.885 -1.638 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.614 -4.763 -0.954 1.00 0.00 H new ATOM 0 HD13 ILE A 37 7.013 -4.180 -0.022 1.00 0.00 H new ATOM 547 N ALA A 38 5.865 -7.703 4.292 1.00 0.00 N ATOM 548 CA ALA A 38 5.167 -7.965 5.549 1.00 0.00 C ATOM 549 C ALA A 38 4.128 -6.876 5.835 1.00 0.00 C ATOM 550 O ALA A 38 4.458 -5.855 6.434 1.00 0.00 O ATOM 551 CB ALA A 38 6.192 -8.045 6.685 1.00 0.00 C ATOM 0 H ALA A 38 6.703 -7.133 4.409 1.00 0.00 H new ATOM 0 HA ALA A 38 4.636 -8.914 5.472 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.678 -8.240 7.626 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.897 -8.851 6.483 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.731 -7.100 6.756 1.00 0.00 H new ATOM 557 N ILE A 39 2.877 -7.091 5.422 1.00 0.00 N ATOM 558 CA ILE A 39 1.790 -6.156 5.692 1.00 0.00 C ATOM 559 C ILE A 39 1.120 -6.508 7.017 1.00 0.00 C ATOM 560 O ILE A 39 0.798 -7.667 7.263 1.00 0.00 O ATOM 561 CB ILE A 39 0.803 -6.124 4.515 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.543 -5.776 3.219 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.347 -5.138 4.756 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.490 -4.571 3.332 1.00 0.00 C ATOM 0 H ILE A 39 2.593 -7.916 4.893 1.00 0.00 H new ATOM 0 HA ILE A 39 2.189 -5.147 5.790 1.00 0.00 H new ATOM 0 HB ILE A 39 0.364 -7.117 4.424 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.117 -6.645 2.898 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.809 -5.574 2.439 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.020 -5.148 3.899 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.895 -5.430 5.652 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.056 -4.134 4.889 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.972 -4.395 2.370 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.921 -3.687 3.620 1.00 0.00 H new ATOM 0 HD13 ILE A 39 3.250 -4.775 4.086 1.00 0.00 H new ATOM 576 N ASP A 40 0.946 -5.484 7.856 1.00 0.00 N ATOM 577 CA ASP A 40 0.346 -5.500 9.179 1.00 0.00 C ATOM 578 C ASP A 40 0.214 -4.023 9.561 1.00 0.00 C ATOM 579 O ASP A 40 0.920 -3.190 8.978 1.00 0.00 O ATOM 580 CB ASP A 40 1.263 -6.260 10.155 1.00 0.00 C ATOM 581 CG ASP A 40 0.676 -6.389 11.555 1.00 0.00 C ATOM 582 OD1 ASP A 40 0.542 -5.328 12.202 1.00 0.00 O ATOM 583 OD2 ASP A 40 0.380 -7.527 11.963 1.00 0.00 O ATOM 0 H ASP A 40 1.250 -4.545 7.598 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.620 -6.005 9.208 1.00 0.00 H new ATOM 0 HB2 ASP A 40 1.460 -7.256 9.758 1.00 0.00 H new ATOM 0 HB3 ASP A 40 2.222 -5.746 10.216 1.00 0.00 H new ATOM 588 N LYS A 41 -0.609 -3.694 10.561 1.00 0.00 N ATOM 589 CA LYS A 41 -0.648 -2.367 11.164 1.00 0.00 C ATOM 590 C LYS A 41 0.621 -2.054 11.967 1.00 0.00 C ATOM 591 O LYS A 41 0.676 -1.048 12.678 1.00 0.00 O ATOM 592 CB LYS A 41 -1.906 -2.215 12.034 1.00 0.00 C ATOM 593 CG LYS A 41 -2.314 -0.741 12.221 1.00 0.00 C ATOM 594 CD LYS A 41 -3.069 -0.504 13.536 1.00 0.00 C ATOM 595 CE LYS A 41 -2.141 -0.019 14.661 1.00 0.00 C ATOM 596 NZ LYS A 41 -0.955 -0.882 14.841 1.00 0.00 N ATOM 0 H LYS A 41 -1.271 -4.350 10.975 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.691 -1.639 10.354 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -2.730 -2.762 11.576 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.727 -2.667 13.010 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.422 -0.115 12.200 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.941 -0.432 11.385 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.855 0.233 13.373 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -3.557 -1.429 13.844 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -1.814 0.998 14.443 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.701 0.020 15.595 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.420 -0.567 15.675 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.260 -1.867 14.977 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.349 -0.820 13.998 1.00 0.00 H new ATOM 610 N LYS A 42 1.623 -2.917 11.890 1.00 0.00 N ATOM 611 CA LYS A 42 2.984 -2.654 12.310 1.00 0.00 C ATOM 612 C LYS A 42 3.759 -1.950 11.196 1.00 0.00 C ATOM 613 O LYS A 42 4.528 -1.037 11.482 1.00 0.00 O ATOM 614 CB LYS A 42 3.684 -3.971 12.705 1.00 0.00 C ATOM 615 CG LYS A 42 4.402 -3.838 14.049 1.00 0.00 C ATOM 616 CD LYS A 42 3.382 -3.903 15.200 1.00 0.00 C ATOM 617 CE LYS A 42 3.626 -2.832 16.271 1.00 0.00 C ATOM 618 NZ LYS A 42 4.952 -2.956 16.909 1.00 0.00 N ATOM 0 H LYS A 42 1.501 -3.858 11.517 1.00 0.00 H new ATOM 0 HA LYS A 42 2.960 -1.998 13.180 1.00 0.00 H new ATOM 0 HB2 LYS A 42 2.948 -4.773 12.761 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.401 -4.250 11.933 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.137 -4.635 14.158 1.00 0.00 H new ATOM 0 HG3 LYS A 42 4.947 -2.895 14.088 1.00 0.00 H new ATOM 0 HD2 LYS A 42 2.377 -3.784 14.796 1.00 0.00 H new ATOM 0 HD3 LYS A 42 3.425 -4.889 15.662 1.00 0.00 H new ATOM 0 HE2 LYS A 42 3.536 -1.844 15.819 1.00 0.00 H new ATOM 0 HE3 LYS A 42 2.852 -2.905 17.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 5.065 -2.209 17.624 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.032 -3.887 17.366 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 5.695 -2.860 16.187 1.00 0.00 H new ATOM 632 N SER A 43 3.590 -2.393 9.945 1.00 0.00 N ATOM 633 CA SER A 43 4.386 -1.904 8.823 1.00 0.00 C ATOM 634 C SER A 43 3.609 -0.825 8.077 1.00 0.00 C ATOM 635 O SER A 43 4.100 0.292 7.901 1.00 0.00 O ATOM 636 CB SER A 43 4.774 -3.056 7.885 1.00 0.00 C ATOM 637 OG SER A 43 5.920 -2.703 7.138 1.00 0.00 O ATOM 0 H SER A 43 2.899 -3.098 9.687 1.00 0.00 H new ATOM 0 HA SER A 43 5.310 -1.469 9.205 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.971 -3.958 8.465 1.00 0.00 H new ATOM 0 HB3 SER A 43 3.947 -3.283 7.213 1.00 0.00 H new ATOM 0 HG SER A 43 6.163 -3.443 6.543 1.00 0.00 H new ATOM 643 N ALA A 44 2.378 -1.165 7.660 1.00 0.00 N ATOM 644 CA ALA A 44 1.454 -0.313 6.908 1.00 0.00 C ATOM 645 C ALA A 44 1.430 1.103 7.478 1.00 0.00 C ATOM 646 O ALA A 44 1.431 2.115 6.783 1.00 0.00 O ATOM 647 CB ALA A 44 0.061 -0.939 6.978 1.00 0.00 C ATOM 0 H ALA A 44 1.985 -2.087 7.850 1.00 0.00 H new ATOM 0 HA ALA A 44 1.783 -0.242 5.871 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.644 -0.320 6.424 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.088 -1.937 6.542 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.256 -1.007 8.019 1.00 0.00 H new ATOM 653 N HIS A 45 1.435 1.129 8.796 1.00 0.00 N ATOM 654 CA HIS A 45 1.214 2.291 9.629 1.00 0.00 C ATOM 655 C HIS A 45 2.520 2.896 10.142 1.00 0.00 C ATOM 656 O HIS A 45 2.502 3.725 11.049 1.00 0.00 O ATOM 657 CB HIS A 45 0.323 1.816 10.768 1.00 0.00 C ATOM 658 CG HIS A 45 -1.139 1.962 10.427 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.948 2.877 11.039 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.865 1.369 9.416 1.00 0.00 C ATOM 661 CE1 HIS A 45 -3.141 2.815 10.442 1.00 0.00 C ATOM 662 NE2 HIS A 45 -3.161 1.909 9.440 1.00 0.00 N ATOM 0 H HIS A 45 1.604 0.287 9.346 1.00 0.00 H new ATOM 0 HA HIS A 45 0.743 3.094 9.062 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.543 0.772 10.991 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.546 2.388 11.668 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.689 3.493 11.809 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.501 0.621 8.727 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.990 3.418 10.727 1.00 0.00 H new ATOM 670 N LYS A 46 3.643 2.484 9.559 1.00 0.00 N ATOM 671 CA LYS A 46 4.963 2.986 9.885 1.00 0.00 C ATOM 672 C LYS A 46 5.586 3.533 8.611 1.00 0.00 C ATOM 673 O LYS A 46 5.971 4.698 8.556 1.00 0.00 O ATOM 674 CB LYS A 46 5.821 1.847 10.463 1.00 0.00 C ATOM 675 CG LYS A 46 7.211 2.345 10.897 1.00 0.00 C ATOM 676 CD LYS A 46 8.299 1.287 10.629 1.00 0.00 C ATOM 677 CE LYS A 46 9.734 1.794 10.868 1.00 0.00 C ATOM 678 NZ LYS A 46 10.175 2.837 9.910 1.00 0.00 N ATOM 0 H LYS A 46 3.654 1.773 8.828 1.00 0.00 H new ATOM 0 HA LYS A 46 4.901 3.777 10.633 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.310 1.404 11.318 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.933 1.061 9.716 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.454 3.262 10.360 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.195 2.591 11.959 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.118 0.423 11.269 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.212 0.944 9.598 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.803 2.193 11.880 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.421 0.949 10.811 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 11.107 3.199 10.196 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.240 2.427 8.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.487 3.617 9.906 1.00 0.00 H new ATOM 692 N ASP A 47 5.784 2.633 7.647 1.00 0.00 N ATOM 693 CA ASP A 47 6.805 2.801 6.618 1.00 0.00 C ATOM 694 C ASP A 47 6.489 1.890 5.433 1.00 0.00 C ATOM 695 O ASP A 47 7.376 1.302 4.821 1.00 0.00 O ATOM 696 CB ASP A 47 8.146 2.440 7.268 1.00 0.00 C ATOM 697 CG ASP A 47 9.370 3.083 6.645 1.00 0.00 C ATOM 698 OD1 ASP A 47 9.253 3.732 5.588 1.00 0.00 O ATOM 699 OD2 ASP A 47 10.401 2.966 7.349 1.00 0.00 O ATOM 0 H ASP A 47 5.243 1.773 7.559 1.00 0.00 H new ATOM 0 HA ASP A 47 6.839 3.822 6.237 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.106 2.720 8.321 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.268 1.357 7.231 1.00 0.00 H new ATOM 704 N ALA A 48 5.193 1.709 5.167 1.00 0.00 N ATOM 705 CA ALA A 48 4.706 0.796 4.150 1.00 0.00 C ATOM 706 C ALA A 48 3.462 1.357 3.471 1.00 0.00 C ATOM 707 O ALA A 48 3.427 1.375 2.243 1.00 0.00 O ATOM 708 CB ALA A 48 4.444 -0.572 4.773 1.00 0.00 C ATOM 0 H ALA A 48 4.450 2.202 5.662 1.00 0.00 H new ATOM 0 HA ALA A 48 5.465 0.679 3.377 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.078 -1.256 4.008 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.369 -0.962 5.196 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.697 -0.476 5.561 1.00 0.00 H new ATOM 714 N CYS A 49 2.446 1.797 4.230 1.00 0.00 N ATOM 715 CA CYS A 49 1.206 2.314 3.659 1.00 0.00 C ATOM 716 C CYS A 49 1.056 3.824 3.899 1.00 0.00 C ATOM 717 O CYS A 49 1.151 4.583 2.934 1.00 0.00 O ATOM 718 CB CYS A 49 -0.021 1.518 4.040 1.00 0.00 C ATOM 719 SG CYS A 49 0.008 -0.266 3.695 1.00 0.00 S ATOM 0 H CYS A 49 2.466 1.802 5.250 1.00 0.00 H new ATOM 0 HA CYS A 49 1.287 2.176 2.581 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.193 1.653 5.108 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.878 1.949 3.522 1.00 0.00 H new ATOM 724 N LYS A 50 0.813 4.302 5.136 1.00 0.00 N ATOM 725 CA LYS A 50 0.813 5.737 5.438 1.00 0.00 C ATOM 726 C LYS A 50 2.233 6.322 5.313 1.00 0.00 C ATOM 727 O LYS A 50 2.843 6.725 6.303 1.00 0.00 O ATOM 728 CB LYS A 50 0.219 6.005 6.838 1.00 0.00 C ATOM 729 CG LYS A 50 -1.319 5.975 6.890 1.00 0.00 C ATOM 730 CD LYS A 50 -2.009 7.244 6.336 1.00 0.00 C ATOM 731 CE LYS A 50 -1.852 8.501 7.213 1.00 0.00 C ATOM 732 NZ LYS A 50 -2.549 9.687 6.653 1.00 0.00 N ATOM 0 H LYS A 50 0.614 3.708 5.941 1.00 0.00 H new ATOM 0 HA LYS A 50 0.179 6.239 4.707 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.609 5.262 7.534 1.00 0.00 H new ATOM 0 HB3 LYS A 50 0.564 6.979 7.186 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.671 5.111 6.327 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -1.631 5.830 7.924 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.606 7.457 5.346 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -3.072 7.037 6.210 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -2.242 8.294 8.210 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -0.792 8.729 7.326 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -2.525 10.463 7.345 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -2.073 9.988 5.779 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -3.537 9.441 6.442 1.00 0.00 H new ATOM 746 N THR A 51 2.754 6.406 4.089 1.00 0.00 N ATOM 747 CA THR A 51 4.027 7.035 3.772 1.00 0.00 C ATOM 748 C THR A 51 3.956 7.529 2.324 1.00 0.00 C ATOM 749 O THR A 51 3.702 8.712 2.091 1.00 0.00 O ATOM 750 CB THR A 51 5.195 6.067 4.049 1.00 0.00 C ATOM 751 OG1 THR A 51 5.048 5.467 5.319 1.00 0.00 O ATOM 752 CG2 THR A 51 6.540 6.795 3.994 1.00 0.00 C ATOM 0 H THR A 51 2.284 6.025 3.268 1.00 0.00 H new ATOM 0 HA THR A 51 4.218 7.896 4.412 1.00 0.00 H new ATOM 0 HB THR A 51 5.175 5.299 3.275 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.987 4.494 5.216 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.345 6.088 4.193 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.677 7.232 3.005 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.557 7.585 4.745 1.00 0.00 H new ATOM 760 N CYS A 52 4.086 6.623 1.349 1.00 0.00 N ATOM 761 CA CYS A 52 3.984 6.916 -0.077 1.00 0.00 C ATOM 762 C CYS A 52 2.503 7.054 -0.468 1.00 0.00 C ATOM 763 O CYS A 52 1.958 6.348 -1.307 1.00 0.00 O ATOM 764 CB CYS A 52 4.697 5.827 -0.833 1.00 0.00 C ATOM 765 SG CYS A 52 4.558 6.098 -2.626 1.00 0.00 S ATOM 0 H CYS A 52 4.270 5.638 1.540 1.00 0.00 H new ATOM 0 HA CYS A 52 4.460 7.864 -0.328 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.748 5.803 -0.543 1.00 0.00 H new ATOM 0 HB3 CYS A 52 4.273 4.858 -0.572 1.00 0.00 H new ATOM 770 N HIS A 53 1.820 7.983 0.187 1.00 0.00 N ATOM 771 CA HIS A 53 0.406 8.258 -0.005 1.00 0.00 C ATOM 772 C HIS A 53 0.237 9.762 0.177 1.00 0.00 C ATOM 773 O HIS A 53 -0.197 10.458 -0.736 1.00 0.00 O ATOM 774 CB HIS A 53 -0.443 7.393 0.944 1.00 0.00 C ATOM 775 CG HIS A 53 -1.121 6.242 0.226 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.408 6.279 -0.250 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.529 5.116 -0.298 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.577 5.224 -1.060 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.456 4.487 -1.143 1.00 0.00 N ATOM 0 H HIS A 53 2.251 8.585 0.889 1.00 0.00 H new ATOM 0 HA HIS A 53 0.050 7.988 -0.999 1.00 0.00 H new ATOM 0 HB2 HIS A 53 0.192 6.999 1.738 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.199 8.017 1.421 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -3.111 6.984 -0.027 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.475 4.775 -0.094 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.496 4.996 -1.579 1.00 0.00 H new ATOM 787 N LYS A 54 0.784 10.300 1.272 1.00 0.00 N ATOM 788 CA LYS A 54 1.018 11.735 1.403 1.00 0.00 C ATOM 789 C LYS A 54 2.174 12.246 0.526 1.00 0.00 C ATOM 790 O LYS A 54 2.775 13.268 0.855 1.00 0.00 O ATOM 791 CB LYS A 54 1.197 12.114 2.871 1.00 0.00 C ATOM 792 CG LYS A 54 2.383 11.359 3.468 1.00 0.00 C ATOM 793 CD LYS A 54 3.073 12.183 4.560 1.00 0.00 C ATOM 794 CE LYS A 54 4.305 12.957 4.053 1.00 0.00 C ATOM 795 NZ LYS A 54 3.971 14.052 3.118 1.00 0.00 N ATOM 0 H LYS A 54 1.074 9.755 2.084 1.00 0.00 H new ATOM 0 HA LYS A 54 0.129 12.240 1.024 1.00 0.00 H new ATOM 0 HB2 LYS A 54 1.358 13.188 2.960 1.00 0.00 H new ATOM 0 HB3 LYS A 54 0.290 11.880 3.428 1.00 0.00 H new ATOM 0 HG2 LYS A 54 2.041 10.412 3.885 1.00 0.00 H new ATOM 0 HG3 LYS A 54 3.099 11.121 2.681 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.357 12.889 4.980 1.00 0.00 H new ATOM 0 HD3 LYS A 54 3.377 11.519 5.369 1.00 0.00 H new ATOM 0 HE2 LYS A 54 4.841 13.370 4.907 1.00 0.00 H new ATOM 0 HE3 LYS A 54 4.983 12.261 3.558 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 4.797 14.673 3.002 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.706 13.652 2.195 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.175 14.602 3.498 1.00 0.00 H new ATOM 809 N SER A 55 2.513 11.549 -0.559 1.00 0.00 N ATOM 810 CA SER A 55 3.377 12.049 -1.615 1.00 0.00 C ATOM 811 C SER A 55 2.630 11.932 -2.947 1.00 0.00 C ATOM 812 O SER A 55 3.258 11.832 -4.001 1.00 0.00 O ATOM 813 CB SER A 55 4.697 11.266 -1.624 1.00 0.00 C ATOM 814 OG SER A 55 5.587 11.835 -2.561 1.00 0.00 O ATOM 0 H SER A 55 2.183 10.598 -0.727 1.00 0.00 H new ATOM 0 HA SER A 55 3.627 13.097 -1.447 1.00 0.00 H new ATOM 0 HB2 SER A 55 5.144 11.279 -0.630 1.00 0.00 H new ATOM 0 HB3 SER A 55 4.509 10.222 -1.875 1.00 0.00 H new ATOM 0 HG SER A 55 5.092 12.094 -3.366 1.00 0.00 H new ATOM 820 N ASN A 56 1.294 11.923 -2.899 1.00 0.00 N ATOM 821 CA ASN A 56 0.435 11.935 -4.065 1.00 0.00 C ATOM 822 C ASN A 56 -0.909 12.533 -3.647 1.00 0.00 C ATOM 823 O ASN A 56 -1.041 12.987 -2.509 1.00 0.00 O ATOM 824 CB ASN A 56 0.304 10.517 -4.634 1.00 0.00 C ATOM 825 CG ASN A 56 0.058 10.591 -6.133 1.00 0.00 C ATOM 826 OD1 ASN A 56 -1.073 10.756 -6.574 1.00 0.00 O ATOM 827 ND2 ASN A 56 1.123 10.534 -6.927 1.00 0.00 N ATOM 0 H ASN A 56 0.776 11.907 -2.020 1.00 0.00 H new ATOM 0 HA ASN A 56 0.854 12.547 -4.864 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.211 9.948 -4.432 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.517 9.992 -4.146 1.00 0.00 H new ATOM 0 HD21 ASN A 56 1.012 10.629 -7.937 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.051 10.396 -6.527 1.00 0.00 H new ATOM 834 N ASN A 57 -1.892 12.561 -4.550 1.00 0.00 N ATOM 835 CA ASN A 57 -3.217 13.110 -4.277 1.00 0.00 C ATOM 836 C ASN A 57 -4.175 11.989 -3.858 1.00 0.00 C ATOM 837 O ASN A 57 -3.774 10.835 -3.738 1.00 0.00 O ATOM 838 CB ASN A 57 -3.723 13.883 -5.505 1.00 0.00 C ATOM 839 CG ASN A 57 -4.147 12.962 -6.646 1.00 0.00 C ATOM 840 OD1 ASN A 57 -5.305 12.568 -6.727 1.00 0.00 O ATOM 841 ND2 ASN A 57 -3.225 12.615 -7.538 1.00 0.00 N ATOM 0 H ASN A 57 -1.787 12.200 -5.498 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.163 13.814 -3.447 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.568 14.507 -5.214 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -2.938 14.553 -5.856 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -3.473 12.005 -8.317 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -2.269 12.959 -7.444 1.00 0.00 H new ATOM 848 N GLY A 58 -5.450 12.327 -3.643 1.00 0.00 N ATOM 849 CA GLY A 58 -6.506 11.351 -3.420 1.00 0.00 C ATOM 850 C GLY A 58 -6.437 10.742 -2.014 1.00 0.00 C ATOM 851 O GLY A 58 -6.654 11.465 -1.040 1.00 0.00 O ATOM 0 H GLY A 58 -5.774 13.294 -3.620 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -7.476 11.828 -3.562 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.429 10.557 -4.163 1.00 0.00 H new ATOM 855 N PRO A 59 -6.179 9.430 -1.862 1.00 0.00 N ATOM 856 CA PRO A 59 -6.250 8.742 -0.575 1.00 0.00 C ATOM 857 C PRO A 59 -5.042 9.050 0.319 1.00 0.00 C ATOM 858 O PRO A 59 -4.253 8.168 0.649 1.00 0.00 O ATOM 859 CB PRO A 59 -6.358 7.257 -0.933 1.00 0.00 C ATOM 860 CG PRO A 59 -5.602 7.161 -2.257 1.00 0.00 C ATOM 861 CD PRO A 59 -5.975 8.473 -2.941 1.00 0.00 C ATOM 0 HA PRO A 59 -7.103 9.074 0.017 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.910 6.624 -0.167 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.396 6.943 -1.039 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -4.526 7.073 -2.105 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -5.913 6.295 -2.841 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -5.184 8.803 -3.614 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.878 8.360 -3.541 1.00 0.00 H new ATOM 869 N THR A 60 -4.924 10.305 0.751 1.00 0.00 N ATOM 870 CA THR A 60 -3.869 10.784 1.641 1.00 0.00 C ATOM 871 C THR A 60 -4.384 11.083 3.053 1.00 0.00 C ATOM 872 O THR A 60 -3.574 11.340 3.948 1.00 0.00 O ATOM 873 CB THR A 60 -3.179 12.009 1.019 1.00 0.00 C ATOM 874 OG1 THR A 60 -2.141 12.456 1.868 1.00 0.00 O ATOM 875 CG2 THR A 60 -4.120 13.190 0.751 1.00 0.00 C ATOM 0 H THR A 60 -5.580 11.038 0.483 1.00 0.00 H new ATOM 0 HA THR A 60 -3.136 9.985 1.752 1.00 0.00 H new ATOM 0 HB THR A 60 -2.798 11.673 0.055 1.00 0.00 H new ATOM 0 HG1 THR A 60 -2.380 12.275 2.801 1.00 0.00 H new ATOM 0 HG21 THR A 60 -3.555 14.013 0.312 1.00 0.00 H new ATOM 0 HG22 THR A 60 -4.905 12.880 0.061 1.00 0.00 H new ATOM 0 HG23 THR A 60 -4.569 13.517 1.689 1.00 0.00 H new ATOM 883 N LYS A 61 -5.709 11.088 3.246 1.00 0.00 N ATOM 884 CA LYS A 61 -6.343 11.501 4.494 1.00 0.00 C ATOM 885 C LYS A 61 -6.164 10.405 5.550 1.00 0.00 C ATOM 886 O LYS A 61 -5.068 10.227 6.090 1.00 0.00 O ATOM 887 CB LYS A 61 -7.791 12.007 4.292 1.00 0.00 C ATOM 888 CG LYS A 61 -8.481 11.408 3.063 1.00 0.00 C ATOM 889 CD LYS A 61 -9.946 11.841 2.890 1.00 0.00 C ATOM 890 CE LYS A 61 -10.901 11.160 3.882 1.00 0.00 C ATOM 891 NZ LYS A 61 -12.319 11.435 3.560 1.00 0.00 N ATOM 0 H LYS A 61 -6.375 10.801 2.528 1.00 0.00 H new ATOM 0 HA LYS A 61 -5.837 12.384 4.884 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -8.377 11.770 5.180 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.778 13.093 4.199 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.922 11.692 2.172 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.441 10.321 3.131 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -10.015 12.922 3.013 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -10.267 11.615 1.873 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.728 10.084 3.872 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -10.684 11.508 4.892 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -12.931 10.958 4.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -12.490 12.460 3.595 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -12.533 11.080 2.606 1.00 0.00 H new ATOM 905 N CYS A 62 -7.221 9.645 5.826 1.00 0.00 N ATOM 906 CA CYS A 62 -7.166 8.521 6.749 1.00 0.00 C ATOM 907 C CYS A 62 -8.014 7.378 6.205 1.00 0.00 C ATOM 908 O CYS A 62 -7.481 6.335 5.824 1.00 0.00 O ATOM 909 CB CYS A 62 -7.563 8.960 8.140 1.00 0.00 C ATOM 910 SG CYS A 62 -7.824 7.544 9.256 1.00 0.00 S ATOM 0 H CYS A 62 -8.142 9.794 5.413 1.00 0.00 H new ATOM 0 HA CYS A 62 -6.145 8.149 6.834 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.788 9.607 8.551 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -8.477 9.552 8.086 1.00 0.00 H new ATOM 915 N GLY A 63 -9.318 7.624 6.055 1.00 0.00 N ATOM 916 CA GLY A 63 -10.185 6.802 5.223 1.00 0.00 C ATOM 917 C GLY A 63 -9.821 7.016 3.755 1.00 0.00 C ATOM 918 O GLY A 63 -10.549 7.685 3.027 1.00 0.00 O ATOM 0 H GLY A 63 -9.798 8.401 6.510 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.074 5.751 5.488 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.229 7.065 5.393 1.00 0.00 H new ATOM 922 N GLY A 64 -8.657 6.497 3.355 1.00 0.00 N ATOM 923 CA GLY A 64 -8.153 6.488 1.990 1.00 0.00 C ATOM 924 C GLY A 64 -8.126 5.045 1.491 1.00 0.00 C ATOM 925 O GLY A 64 -8.760 4.716 0.494 1.00 0.00 O ATOM 0 H GLY A 64 -8.014 6.052 4.010 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -8.788 7.099 1.348 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.153 6.920 1.953 1.00 0.00 H new ATOM 929 N CYS A 65 -7.389 4.191 2.204 1.00 0.00 N ATOM 930 CA CYS A 65 -7.217 2.778 1.877 1.00 0.00 C ATOM 931 C CYS A 65 -8.413 1.976 2.375 1.00 0.00 C ATOM 932 O CYS A 65 -8.961 1.136 1.667 1.00 0.00 O ATOM 933 CB CYS A 65 -5.955 2.275 2.529 1.00 0.00 C ATOM 934 SG CYS A 65 -4.555 3.167 1.822 1.00 0.00 S ATOM 0 H CYS A 65 -6.884 4.472 3.045 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.145 2.660 0.796 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -5.998 2.429 3.607 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.844 1.203 2.364 1.00 0.00 H new ATOM 939 N HIS A 66 -8.777 2.227 3.634 1.00 0.00 N ATOM 940 CA HIS A 66 -9.821 1.516 4.340 1.00 0.00 C ATOM 941 C HIS A 66 -11.195 1.921 3.811 1.00 0.00 C ATOM 942 O HIS A 66 -11.741 2.941 4.233 1.00 0.00 O ATOM 943 CB HIS A 66 -9.685 1.813 5.839 1.00 0.00 C ATOM 944 CG HIS A 66 -8.446 1.205 6.432 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.258 -0.121 6.735 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.341 1.889 6.847 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.063 -0.227 7.339 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.467 0.975 7.441 1.00 0.00 N ATOM 0 H HIS A 66 -8.335 2.953 4.198 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.720 0.443 4.179 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.667 2.892 5.993 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.561 1.431 6.363 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.906 -0.884 6.538 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.172 2.950 6.736 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.637 -1.153 7.695 1.00 0.00 H new ATOM 956 N ILE A 67 -11.763 1.107 2.920 1.00 0.00 N ATOM 957 CA ILE A 67 -13.139 1.242 2.482 1.00 0.00 C ATOM 958 C ILE A 67 -14.034 0.933 3.684 1.00 0.00 C ATOM 959 O ILE A 67 -14.059 -0.200 4.168 1.00 0.00 O ATOM 960 CB ILE A 67 -13.424 0.312 1.289 1.00 0.00 C ATOM 961 CG1 ILE A 67 -12.446 0.521 0.115 1.00 0.00 C ATOM 962 CG2 ILE A 67 -14.877 0.479 0.819 1.00 0.00 C ATOM 963 CD1 ILE A 67 -12.372 1.960 -0.409 1.00 0.00 C ATOM 0 H ILE A 67 -11.269 0.329 2.482 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.340 2.254 2.130 1.00 0.00 H new ATOM 0 HB ILE A 67 -13.272 -0.709 1.640 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -11.450 0.212 0.431 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -12.738 -0.135 -0.705 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.065 -0.184 -0.025 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -15.555 0.228 1.635 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.044 1.512 0.513 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -11.660 2.011 -1.233 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.356 2.270 -0.760 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -12.047 2.623 0.393 1.00 0.00 H new ATOM 975 N LYS A 68 -14.726 1.961 4.169 1.00 0.00 N ATOM 976 CA LYS A 68 -15.639 1.948 5.295 1.00 0.00 C ATOM 977 C LYS A 68 -16.823 2.818 4.889 1.00 0.00 C ATOM 978 O LYS A 68 -16.596 3.676 4.003 1.00 0.00 O ATOM 979 CB LYS A 68 -14.931 2.502 6.545 1.00 0.00 C ATOM 980 CG LYS A 68 -14.569 3.999 6.452 1.00 0.00 C ATOM 981 CD LYS A 68 -15.670 4.931 6.998 1.00 0.00 C ATOM 982 CE LYS A 68 -15.721 5.000 8.531 1.00 0.00 C ATOM 983 NZ LYS A 68 -14.588 5.765 9.086 1.00 0.00 N ATOM 984 OXT LYS A 68 -17.895 2.665 5.510 1.00 0.00 O ATOM 0 H LYS A 68 -14.654 2.889 3.751 1.00 0.00 H new ATOM 0 HA LYS A 68 -15.974 0.941 5.543 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -15.574 2.348 7.412 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -14.020 1.929 6.718 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -13.646 4.177 7.004 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -14.372 4.253 5.411 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -15.511 5.935 6.604 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -16.637 4.592 6.627 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -16.658 5.462 8.842 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -15.712 3.990 8.940 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -14.704 5.860 10.115 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -13.699 5.265 8.883 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -14.561 6.710 8.652 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.523 -6.889 -5.157 1.00 0.00 FE HETATM 1000 CHA HEC A 69 3.973 -9.584 -3.050 1.00 0.00 C HETATM 1001 CHB HEC A 69 5.876 -8.954 -7.551 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.624 -4.205 -7.307 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.600 -4.751 -2.564 1.00 0.00 C HETATM 1004 NA HEC A 69 4.875 -8.896 -5.273 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.564 -9.799 -4.297 1.00 0.00 C HETATM 1006 C2A HEC A 69 4.962 -11.098 -4.770 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.559 -10.930 -6.000 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.454 -9.525 -6.341 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.165 -12.033 -6.835 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.728 -12.395 -4.036 1.00 0.00 C HETATM 1011 CBA HEC A 69 3.288 -12.894 -4.169 1.00 0.00 C HETATM 1012 CGA HEC A 69 3.001 -13.325 -5.605 1.00 0.00 C HETATM 1013 O1A HEC A 69 2.458 -12.493 -6.364 1.00 0.00 O HETATM 1014 O2A HEC A 69 3.362 -14.477 -5.927 1.00 0.00 O HETATM 1015 NB HEC A 69 5.170 -6.618 -7.089 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.710 -7.595 -7.872 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.084 -6.978 -9.128 1.00 0.00 C HETATM 1018 C3B HEC A 69 5.691 -5.652 -9.077 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.121 -5.432 -7.766 1.00 0.00 C HETATM 1020 CMB HEC A 69 6.774 -7.656 -10.291 1.00 0.00 C HETATM 1021 CAB HEC A 69 5.778 -4.619 -10.192 1.00 0.00 C HETATM 1022 CBB HEC A 69 4.888 -4.954 -11.388 1.00 0.00 C HETATM 1023 NC HEC A 69 4.169 -4.855 -4.967 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.244 -3.972 -5.992 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.831 -2.690 -5.483 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.685 -2.802 -4.123 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.813 -4.207 -3.818 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.532 -1.463 -6.284 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.543 -1.656 -3.129 1.00 0.00 C HETATM 1030 CBC HEC A 69 2.248 -0.840 -3.235 1.00 0.00 C HETATM 1031 ND HEC A 69 3.927 -7.122 -3.139 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.587 -6.107 -2.309 1.00 0.00 C HETATM 1033 C2D HEC A 69 3.097 -6.683 -1.084 1.00 0.00 C HETATM 1034 C3D HEC A 69 3.183 -8.050 -1.214 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.740 -8.317 -2.521 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.426 -5.942 0.048 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.570 -9.069 -0.278 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.043 -9.121 -0.385 1.00 0.00 C HETATM 1039 CGD HEC A 69 0.584 -9.128 -1.838 1.00 0.00 C HETATM 1040 O1D HEC A 69 -0.009 -8.112 -2.260 1.00 0.00 O HETATM 1041 O2D HEC A 69 0.870 -10.141 -2.509 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.106 -5.187 0.442 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.521 -5.459 -0.320 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 2.166 -6.645 0.839 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.418 -1.171 -6.848 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 2.715 -1.670 -6.975 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.245 -0.652 -5.614 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 7.740 -8.043 -9.966 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.156 -8.479 -10.651 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 6.924 -6.936 -11.095 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 6.969 -12.512 -6.277 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.399 -12.771 -7.074 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.565 -11.613 -7.758 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.672 -10.014 0.119 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 0.612 -8.262 0.130 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 2.179 -0.394 -4.227 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.391 -1.494 -3.071 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 2.252 -0.052 -2.482 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.186 -5.916 -11.805 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 3.848 -5.005 -11.065 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 4.994 -4.180 -12.149 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 3.124 -13.732 -3.492 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.595 -12.106 -3.874 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 2.980 -10.054 -0.500 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 2.851 -8.830 0.748 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.409 -13.154 -4.421 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 4.966 -12.259 -2.981 1.00 0.00 H new HETATM 0 HHD HEC A 69 3.433 -4.070 -1.730 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.530 -3.388 -8.022 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.360 -9.600 -8.284 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.679 -10.452 -2.461 1.00 0.00 H new HETATM 0 H2D HEC A 69 0.046 -10.562 -2.832 1.00 0.00 H new HETATM 0 H2A HEC A 69 2.948 -14.723 -6.781 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.212 2.932 -2.368 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.593 4.142 -4.583 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.645 1.157 -0.659 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.241 1.530 -0.349 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.251 4.851 -3.937 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.259 2.678 -2.589 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.018 3.266 -3.571 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.389 2.859 -3.345 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.405 2.050 -2.232 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.043 1.921 -1.763 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.653 1.432 -1.640 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.631 3.321 -4.080 1.00 0.00 C HETATM 1086 CBA HEC A 70 -7.368 2.209 -4.837 1.00 0.00 C HETATM 1087 CGA HEC A 70 -8.869 2.292 -4.579 1.00 0.00 C HETATM 1088 O1A HEC A 70 -9.551 2.954 -5.390 1.00 0.00 O HETATM 1089 O2A HEC A 70 -9.298 1.735 -3.545 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.206 1.630 -0.751 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.318 1.042 -0.229 1.00 0.00 C HETATM 1092 C2B HEC A 70 -1.891 0.197 0.861 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.519 0.311 0.976 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.090 1.207 -0.079 1.00 0.00 C HETATM 1095 CMB HEC A 70 -2.793 -0.724 1.643 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.397 -0.456 1.928 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.508 -1.958 1.613 1.00 0.00 C HETATM 1098 NC HEC A 70 0.884 3.106 -2.219 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.649 2.411 -1.345 1.00 0.00 C HETATM 1100 C2C HEC A 70 3.030 2.756 -1.579 1.00 0.00 C HETATM 1101 C3C HEC A 70 3.052 3.729 -2.566 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.670 3.941 -2.962 1.00 0.00 C HETATM 1103 CMC HEC A 70 4.174 2.199 -0.757 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.264 4.404 -3.221 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.595 3.641 -3.232 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.186 4.291 -3.944 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.073 4.957 -4.388 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.488 5.777 -5.501 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.838 5.582 -5.682 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.278 4.616 -4.701 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.411 6.625 -6.370 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.690 6.255 -6.732 1.00 0.00 C HETATM 1113 CBD HEC A 70 -2.801 5.447 -8.025 1.00 0.00 C HETATM 1114 CGD HEC A 70 -3.393 6.317 -9.122 1.00 0.00 C HETATM 1115 O1D HEC A 70 -4.611 6.183 -9.360 1.00 0.00 O HETATM 1116 O2D HEC A 70 -2.618 7.131 -9.671 1.00 0.00 O HETATM 0 HMD3 HEC A 70 0.918 7.367 -5.754 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 1.152 5.990 -6.856 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -0.187 7.130 -7.128 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 4.040 2.477 0.288 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.189 1.113 -0.844 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 5.117 2.606 -1.123 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.581 -0.142 2.121 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.239 -1.455 0.969 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.211 -1.242 2.406 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.345 2.221 -1.345 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.129 0.791 -2.382 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.386 0.839 -0.766 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -1.817 5.085 -8.325 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -3.428 4.570 -7.865 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.905 3.436 -2.207 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.471 2.701 -3.769 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.356 4.244 -3.728 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.479 -2.417 1.676 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.906 -2.090 0.607 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 1.175 -2.432 2.332 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -7.171 2.296 -5.906 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -6.992 1.236 -4.522 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -3.689 6.422 -6.328 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -2.270 7.235 -6.958 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -7.317 3.772 -3.363 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -6.351 4.102 -4.787 1.00 0.00 H new HETATM 0 HHD HEC A 70 1.996 5.517 -4.372 1.00 0.00 H new HETATM 0 HHC HEC A 70 2.012 1.060 0.262 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.413 0.621 -0.102 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.326 4.472 -5.318 1.00 0.00 H new HETATM 0 H2D HEC A 70 -3.038 7.487 -10.481 1.00 0.00 H new HETATM 0 H2A HEC A 70 -10.261 1.897 -3.462 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.821 1.420 8.400 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.525 -1.896 9.392 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.650 2.144 11.220 1.00 0.00 C HETATM 1152 CHC HEC A 71 -5.078 4.666 7.291 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.322 0.580 5.291 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.468 0.319 10.026 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.227 -1.015 10.226 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.853 -1.379 11.480 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.417 -0.237 12.003 1.00 0.00 C HETATM 1158 C4A HEC A 71 -6.198 0.831 11.056 1.00 0.00 C HETATM 1159 CMA HEC A 71 -7.136 -0.128 13.326 1.00 0.00 C HETATM 1160 CAA HEC A 71 -5.929 -2.760 12.101 1.00 0.00 C HETATM 1161 CBA HEC A 71 -7.338 -3.365 12.062 1.00 0.00 C HETATM 1162 CGA HEC A 71 -7.969 -3.422 13.446 1.00 0.00 C HETATM 1163 O1A HEC A 71 -8.974 -2.719 13.674 1.00 0.00 O HETATM 1164 O2A HEC A 71 -7.460 -4.200 14.279 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.724 3.091 9.111 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.405 3.170 10.298 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.795 4.551 10.472 1.00 0.00 C HETATM 1168 C3B HEC A 71 -6.267 5.260 9.417 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.648 4.317 8.521 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.628 5.114 11.595 1.00 0.00 C HETATM 1171 CAB HEC A 71 -6.184 6.761 9.270 1.00 0.00 C HETATM 1172 CBB HEC A 71 -5.107 7.400 10.150 1.00 0.00 C HETATM 1173 NC HEC A 71 -4.256 2.463 6.609 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.500 3.779 6.408 1.00 0.00 C HETATM 1175 C2C HEC A 71 -4.101 4.123 5.063 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.640 2.971 4.471 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.707 1.915 5.475 1.00 0.00 C HETATM 1178 CMC HEC A 71 -4.243 5.468 4.375 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.219 2.863 3.011 1.00 0.00 C HETATM 1180 CBC HEC A 71 -2.119 3.859 2.623 1.00 0.00 C HETATM 1181 ND HEC A 71 -3.967 -0.309 7.551 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.444 -0.411 6.281 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.091 -1.801 6.085 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.337 -2.461 7.263 1.00 0.00 C HETATM 1185 C4D HEC A 71 -3.971 -1.531 8.161 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.700 -2.454 4.783 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.153 -3.936 7.506 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.393 -4.742 7.119 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.256 -6.163 7.632 1.00 0.00 C HETATM 1190 O1D HEC A 71 -4.517 -6.339 8.841 1.00 0.00 O HETATM 1191 O2D HEC A 71 -3.856 -7.022 6.819 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.517 -2.357 4.068 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.809 -1.968 4.385 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.491 -3.510 4.954 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -5.296 5.747 4.335 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.689 6.223 4.933 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.846 5.402 3.362 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.606 4.632 11.600 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -7.128 4.930 12.546 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.753 6.187 11.452 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.996 -0.797 13.329 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -6.458 -0.406 14.133 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -7.474 0.898 13.473 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -5.286 -4.278 7.537 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -4.513 -4.746 6.036 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -2.474 4.876 2.788 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.234 3.680 3.234 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -1.865 3.729 1.571 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -5.319 7.185 11.198 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -4.132 6.991 9.886 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -5.103 8.479 9.994 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.969 -2.773 11.399 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -7.290 -4.370 11.643 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.296 -4.293 6.934 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -2.926 -4.104 8.559 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -5.241 -3.424 11.578 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -5.593 -2.704 13.137 1.00 0.00 H new HETATM 0 HHD HEC A 71 -2.904 0.294 4.326 1.00 0.00 H new HETATM 0 HHC HEC A 71 -5.092 5.719 7.010 1.00 0.00 H new HETATM 0 HHB HEC A 71 -7.225 2.383 12.115 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.404 -2.927 9.723 1.00 0.00 H new HETATM 0 H2D HEC A 71 -3.769 -7.886 7.273 1.00 0.00 H new HETATM 0 H2A HEC A 71 -7.297 -3.720 15.118 1.00 0.00 H new