USER MOD reduce.3.24.130724 H: found=0, std=0, add=587, rem=0, adj=21 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 69 HEC H2A : A 69 HEC O2A : A 69 HEC CGA :(short bond) 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 54 LYS NZ :NH3+ -161:sc= 1.23 (180deg=0) USER MOD Set 1.2: A 60 THR OG1 : rot 110:sc= 1.1 USER MOD Set 2.1: A 23 LYS NZ :NH3+ -144:sc= 0.906 (180deg=0) USER MOD Set 2.2: A 56 ASN : amide:sc= 1.28 K(o=2.5,f=-6.5!) USER MOD Set 2.3: A 57 ASN : amide:sc= -0.411 K(o=2.5,f=-4!) USER MOD Set 2.4: A 70 HEC O2D : rot 140:sc= 0.74 USER MOD Set 3.1: A 12 ASN : amide:sc= 0.0351 K(o=0.075,f=-1.1) USER MOD Set 3.2: A 14 THR OG1 : rot 180:sc= 0.0395 USER MOD Single : A 1 ALA N :NH3+ -158:sc= 1.25 (180deg=0.568) USER MOD Single : A 5 THR OG1 : rot 11:sc= 1.04 USER MOD Single : A 6 TYR OH : rot 180:sc= 0 USER MOD Single : A 8 ASN : amide:sc= 0.478 K(o=0.48,f=-3.3!) USER MOD Single : A 9 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0731) USER MOD Single : A 10 LYS NZ :NH3+ 172:sc=-0.000605 (180deg=-0.0627) USER MOD Single : A 18 LYS NZ :NH3+ 143:sc= 1.1 (180deg=0.803) USER MOD Single : A 33 THR OG1 : rot 180:sc= -0.0378 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 42 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 43 SER OG : rot 139:sc= 0.983 USER MOD Single : A 46 LYS NZ :NH3+ -163:sc= 1.24 (180deg=1.04) USER MOD Single : A 50 LYS NZ :NH3+ -133:sc= 1.17 (180deg=0.225) USER MOD Single : A 51 THR OG1 : rot 15:sc= 1.19 USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 68 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 69 HEC O2D : rot 167:sc=-0.00689 USER MOD Single : A 70 HEC O2A : rot 179:sc= 0 USER MOD Single : A 71 HEC O2A : rot 166:sc= -0.417 USER MOD Single : A 71 HEC O2D : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 1.513 -10.353 -6.232 1.00 0.00 N ATOM 2 CA ALA A 1 0.555 -11.001 -7.140 1.00 0.00 C ATOM 3 C ALA A 1 0.240 -10.011 -8.258 1.00 0.00 C ATOM 4 O ALA A 1 1.181 -9.399 -8.756 1.00 0.00 O ATOM 5 CB ALA A 1 -0.691 -11.491 -6.387 1.00 0.00 C ATOM 0 H1 ALA A 1 2.028 -11.079 -5.694 1.00 0.00 H new ATOM 0 H2 ALA A 1 2.189 -9.788 -6.786 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.001 -9.732 -5.573 1.00 0.00 H new ATOM 0 HA ALA A 1 0.983 -11.902 -7.579 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.377 -11.965 -7.089 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -0.396 -12.213 -5.625 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -1.185 -10.644 -5.912 1.00 0.00 H new ATOM 13 N ASP A 2 -1.041 -9.834 -8.605 1.00 0.00 N ATOM 14 CA ASP A 2 -1.538 -8.891 -9.604 1.00 0.00 C ATOM 15 C ASP A 2 -2.604 -7.981 -8.969 1.00 0.00 C ATOM 16 O ASP A 2 -2.506 -6.758 -8.984 1.00 0.00 O ATOM 17 CB ASP A 2 -2.090 -9.693 -10.786 1.00 0.00 C ATOM 18 CG ASP A 2 -2.463 -8.782 -11.944 1.00 0.00 C ATOM 19 OD1 ASP A 2 -3.530 -8.146 -11.836 1.00 0.00 O ATOM 20 OD2 ASP A 2 -1.660 -8.720 -12.900 1.00 0.00 O ATOM 0 H ASP A 2 -1.792 -10.373 -8.173 1.00 0.00 H new ATOM 0 HA ASP A 2 -0.740 -8.244 -9.967 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -1.346 -10.418 -11.116 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -2.966 -10.258 -10.468 1.00 0.00 H new ATOM 25 N VAL A 3 -3.571 -8.593 -8.296 1.00 0.00 N ATOM 26 CA VAL A 3 -4.577 -7.955 -7.454 1.00 0.00 C ATOM 27 C VAL A 3 -4.707 -8.807 -6.191 1.00 0.00 C ATOM 28 O VAL A 3 -4.515 -10.022 -6.248 1.00 0.00 O ATOM 29 CB VAL A 3 -5.914 -7.836 -8.213 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.072 -7.417 -7.296 1.00 0.00 C ATOM 31 CG2 VAL A 3 -5.806 -6.801 -9.341 1.00 0.00 C ATOM 0 H VAL A 3 -3.681 -9.607 -8.325 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.286 -6.940 -7.185 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.123 -8.827 -8.617 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.991 -7.347 -7.879 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.198 -8.158 -6.507 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.851 -6.447 -6.850 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -6.760 -6.732 -9.864 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.552 -5.828 -8.919 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.029 -7.106 -10.042 1.00 0.00 H new ATOM 41 N VAL A 4 -5.000 -8.163 -5.060 1.00 0.00 N ATOM 42 CA VAL A 4 -5.257 -8.753 -3.753 1.00 0.00 C ATOM 43 C VAL A 4 -6.387 -7.919 -3.125 1.00 0.00 C ATOM 44 O VAL A 4 -6.693 -6.824 -3.599 1.00 0.00 O ATOM 45 CB VAL A 4 -3.948 -8.734 -2.932 1.00 0.00 C ATOM 46 CG1 VAL A 4 -4.144 -9.128 -1.462 1.00 0.00 C ATOM 47 CG2 VAL A 4 -2.897 -9.675 -3.538 1.00 0.00 C ATOM 0 H VAL A 4 -5.068 -7.146 -5.036 1.00 0.00 H new ATOM 0 HA VAL A 4 -5.571 -9.796 -3.799 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.607 -7.699 -2.970 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.185 -9.093 -0.945 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.837 -8.433 -0.988 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.549 -10.138 -1.407 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -1.988 -9.639 -2.938 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -3.284 -10.694 -3.550 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -2.672 -9.361 -4.557 1.00 0.00 H new ATOM 57 N THR A 5 -7.061 -8.408 -2.086 1.00 0.00 N ATOM 58 CA THR A 5 -8.045 -7.633 -1.338 1.00 0.00 C ATOM 59 C THR A 5 -8.106 -8.217 0.066 1.00 0.00 C ATOM 60 O THR A 5 -8.040 -9.438 0.205 1.00 0.00 O ATOM 61 CB THR A 5 -9.419 -7.692 -2.036 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.395 -6.944 -3.234 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.554 -7.120 -1.179 1.00 0.00 C ATOM 0 H THR A 5 -6.938 -9.359 -1.738 1.00 0.00 H new ATOM 0 HA THR A 5 -7.762 -6.581 -1.291 1.00 0.00 H new ATOM 0 HB THR A 5 -9.607 -8.750 -2.220 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.471 -6.695 -3.446 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.494 -7.190 -1.726 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.631 -7.687 -0.251 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.345 -6.075 -0.949 1.00 0.00 H new ATOM 71 N TYR A 6 -8.232 -7.361 1.087 1.00 0.00 N ATOM 72 CA TYR A 6 -8.486 -7.792 2.455 1.00 0.00 C ATOM 73 C TYR A 6 -9.582 -6.920 3.067 1.00 0.00 C ATOM 74 O TYR A 6 -9.608 -5.710 2.844 1.00 0.00 O ATOM 75 CB TYR A 6 -7.206 -7.707 3.287 1.00 0.00 C ATOM 76 CG TYR A 6 -6.022 -8.484 2.744 1.00 0.00 C ATOM 77 CD1 TYR A 6 -6.085 -9.886 2.660 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.842 -7.814 2.366 1.00 0.00 C ATOM 79 CE1 TYR A 6 -4.981 -10.617 2.187 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.737 -8.545 1.894 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.804 -9.946 1.816 1.00 0.00 C ATOM 82 OH TYR A 6 -2.747 -10.651 1.322 1.00 0.00 O ATOM 0 H TYR A 6 -8.160 -6.349 0.981 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.818 -8.830 2.449 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.920 -6.659 3.376 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -7.423 -8.065 4.293 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.984 -10.403 2.960 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.786 -6.738 2.439 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -5.038 -11.693 2.109 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.837 -8.029 1.592 1.00 0.00 H new ATOM 0 HH TYR A 6 -2.013 -10.036 1.113 1.00 0.00 H new ATOM 92 N GLU A 7 -10.487 -7.526 3.835 1.00 0.00 N ATOM 93 CA GLU A 7 -11.627 -6.857 4.442 1.00 0.00 C ATOM 94 C GLU A 7 -11.289 -6.527 5.898 1.00 0.00 C ATOM 95 O GLU A 7 -10.956 -7.419 6.673 1.00 0.00 O ATOM 96 CB GLU A 7 -12.867 -7.744 4.302 1.00 0.00 C ATOM 97 CG GLU A 7 -13.185 -7.966 2.814 1.00 0.00 C ATOM 98 CD GLU A 7 -14.435 -8.810 2.603 1.00 0.00 C ATOM 99 OE1 GLU A 7 -15.306 -8.777 3.499 1.00 0.00 O ATOM 100 OE2 GLU A 7 -14.494 -9.466 1.542 1.00 0.00 O ATOM 0 H GLU A 7 -10.442 -8.521 4.055 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.849 -5.917 3.937 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -12.697 -8.702 4.794 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -13.717 -7.277 4.799 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.316 -7.000 2.326 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -12.337 -8.453 2.333 1.00 0.00 H new ATOM 107 N ASN A 8 -11.312 -5.234 6.242 1.00 0.00 N ATOM 108 CA ASN A 8 -10.841 -4.698 7.515 1.00 0.00 C ATOM 109 C ASN A 8 -11.982 -3.912 8.148 1.00 0.00 C ATOM 110 O ASN A 8 -12.821 -3.358 7.437 1.00 0.00 O ATOM 111 CB ASN A 8 -9.634 -3.777 7.286 1.00 0.00 C ATOM 112 CG ASN A 8 -8.349 -4.535 6.980 1.00 0.00 C ATOM 113 OD1 ASN A 8 -7.393 -4.459 7.745 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.305 -5.248 5.860 1.00 0.00 N ATOM 0 H ASN A 8 -11.672 -4.512 5.618 1.00 0.00 H new ATOM 0 HA ASN A 8 -10.531 -5.510 8.172 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.854 -3.100 6.461 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.482 -3.161 8.172 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -7.456 -5.756 5.612 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.120 -5.288 5.248 1.00 0.00 H new ATOM 121 N LYS A 9 -12.016 -3.836 9.480 1.00 0.00 N ATOM 122 CA LYS A 9 -13.116 -3.227 10.216 1.00 0.00 C ATOM 123 C LYS A 9 -13.161 -1.712 9.996 1.00 0.00 C ATOM 124 O LYS A 9 -14.221 -1.103 10.130 1.00 0.00 O ATOM 125 CB LYS A 9 -13.022 -3.599 11.706 1.00 0.00 C ATOM 126 CG LYS A 9 -14.422 -3.720 12.328 1.00 0.00 C ATOM 127 CD LYS A 9 -14.365 -4.154 13.803 1.00 0.00 C ATOM 128 CE LYS A 9 -14.003 -3.019 14.771 1.00 0.00 C ATOM 129 NZ LYS A 9 -15.083 -2.015 14.878 1.00 0.00 N ATOM 0 H LYS A 9 -11.274 -4.199 10.078 1.00 0.00 H new ATOM 0 HA LYS A 9 -14.058 -3.621 9.834 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -12.487 -4.542 11.817 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.447 -2.842 12.239 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -14.936 -2.762 12.252 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -15.009 -4.442 11.761 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -15.333 -4.567 14.088 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -13.633 -4.955 13.908 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -13.797 -3.436 15.757 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.088 -2.532 14.433 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -14.866 -1.352 15.649 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -15.160 -1.491 13.983 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.984 -2.494 15.077 1.00 0.00 H new ATOM 143 N LYS A 10 -12.020 -1.096 9.672 1.00 0.00 N ATOM 144 CA LYS A 10 -11.945 0.305 9.267 1.00 0.00 C ATOM 145 C LYS A 10 -12.403 0.523 7.820 1.00 0.00 C ATOM 146 O LYS A 10 -12.498 1.675 7.400 1.00 0.00 O ATOM 147 CB LYS A 10 -10.517 0.848 9.470 1.00 0.00 C ATOM 148 CG LYS A 10 -10.317 1.425 10.876 1.00 0.00 C ATOM 149 CD LYS A 10 -10.281 0.322 11.942 1.00 0.00 C ATOM 150 CE LYS A 10 -10.150 0.859 13.371 1.00 0.00 C ATOM 151 NZ LYS A 10 -11.321 1.662 13.772 1.00 0.00 N ATOM 0 H LYS A 10 -11.114 -1.564 9.685 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.633 0.860 9.905 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.797 0.047 9.301 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.314 1.621 8.729 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.387 1.992 10.908 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -11.124 2.123 11.101 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.191 -0.274 11.868 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -9.445 -0.346 11.735 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.030 0.024 14.062 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.250 1.469 13.448 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.255 1.891 14.784 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.344 2.542 13.219 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.191 1.119 13.596 1.00 0.00 H new ATOM 165 N GLY A 11 -12.665 -0.546 7.065 1.00 0.00 N ATOM 166 CA GLY A 11 -12.966 -0.483 5.647 1.00 0.00 C ATOM 167 C GLY A 11 -11.940 -1.323 4.897 1.00 0.00 C ATOM 168 O GLY A 11 -10.746 -1.260 5.205 1.00 0.00 O ATOM 0 H GLY A 11 -12.672 -1.496 7.437 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.973 -0.856 5.457 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.937 0.550 5.299 1.00 0.00 H new ATOM 172 N ASN A 12 -12.421 -2.120 3.938 1.00 0.00 N ATOM 173 CA ASN A 12 -11.603 -2.999 3.114 1.00 0.00 C ATOM 174 C ASN A 12 -10.453 -2.243 2.473 1.00 0.00 C ATOM 175 O ASN A 12 -10.541 -1.046 2.203 1.00 0.00 O ATOM 176 CB ASN A 12 -12.445 -3.647 2.002 1.00 0.00 C ATOM 177 CG ASN A 12 -12.999 -2.598 1.035 1.00 0.00 C ATOM 178 OD1 ASN A 12 -13.890 -1.843 1.410 1.00 0.00 O ATOM 179 ND2 ASN A 12 -12.497 -2.521 -0.198 1.00 0.00 N ATOM 0 H ASN A 12 -13.414 -2.169 3.712 1.00 0.00 H new ATOM 0 HA ASN A 12 -11.204 -3.771 3.772 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -11.834 -4.364 1.453 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -13.269 -4.205 2.446 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -12.854 -1.824 -0.851 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -11.756 -3.159 -0.488 1.00 0.00 H new ATOM 186 N VAL A 13 -9.388 -2.989 2.205 1.00 0.00 N ATOM 187 CA VAL A 13 -8.247 -2.548 1.451 1.00 0.00 C ATOM 188 C VAL A 13 -8.139 -3.474 0.240 1.00 0.00 C ATOM 189 O VAL A 13 -7.503 -4.527 0.270 1.00 0.00 O ATOM 190 CB VAL A 13 -7.031 -2.481 2.383 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.636 -3.802 3.049 1.00 0.00 C ATOM 192 CG2 VAL A 13 -5.824 -1.900 1.659 1.00 0.00 C ATOM 0 H VAL A 13 -9.304 -3.954 2.525 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.328 -1.536 1.055 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.353 -1.826 3.192 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.766 -3.643 3.686 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.466 -4.167 3.654 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.394 -4.538 2.282 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.974 -1.863 2.341 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.576 -2.528 0.804 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.057 -0.893 1.314 1.00 0.00 H new ATOM 202 N THR A 14 -8.824 -3.081 -0.834 1.00 0.00 N ATOM 203 CA THR A 14 -8.538 -3.582 -2.164 1.00 0.00 C ATOM 204 C THR A 14 -7.097 -3.167 -2.475 1.00 0.00 C ATOM 205 O THR A 14 -6.753 -1.993 -2.336 1.00 0.00 O ATOM 206 CB THR A 14 -9.581 -3.003 -3.126 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.862 -3.297 -2.593 1.00 0.00 O ATOM 208 CG2 THR A 14 -9.471 -3.595 -4.535 1.00 0.00 C ATOM 0 H THR A 14 -9.590 -2.408 -0.799 1.00 0.00 H new ATOM 0 HA THR A 14 -8.607 -4.666 -2.258 1.00 0.00 H new ATOM 0 HB THR A 14 -9.414 -1.930 -3.219 1.00 0.00 H new ATOM 0 HG1 THR A 14 -11.554 -2.937 -3.187 1.00 0.00 H new ATOM 0 HG21 THR A 14 -10.232 -3.151 -5.177 1.00 0.00 H new ATOM 0 HG22 THR A 14 -8.483 -3.382 -4.943 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.619 -4.674 -4.489 1.00 0.00 H new ATOM 216 N PHE A 15 -6.240 -4.144 -2.773 1.00 0.00 N ATOM 217 CA PHE A 15 -4.794 -4.002 -2.788 1.00 0.00 C ATOM 218 C PHE A 15 -4.342 -4.342 -4.201 1.00 0.00 C ATOM 219 O PHE A 15 -4.567 -5.466 -4.647 1.00 0.00 O ATOM 220 CB PHE A 15 -4.230 -4.986 -1.747 1.00 0.00 C ATOM 221 CG PHE A 15 -2.725 -4.982 -1.523 1.00 0.00 C ATOM 222 CD1 PHE A 15 -1.826 -5.179 -2.592 1.00 0.00 C ATOM 223 CD2 PHE A 15 -2.220 -4.920 -0.210 1.00 0.00 C ATOM 224 CE1 PHE A 15 -0.443 -5.073 -2.382 1.00 0.00 C ATOM 225 CE2 PHE A 15 -0.834 -4.959 0.014 1.00 0.00 C ATOM 226 CZ PHE A 15 0.052 -4.957 -1.076 1.00 0.00 C ATOM 0 H PHE A 15 -6.549 -5.085 -3.018 1.00 0.00 H new ATOM 0 HA PHE A 15 -4.448 -3.000 -2.536 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.713 -4.780 -0.792 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -4.524 -5.993 -2.042 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -2.204 -5.412 -3.576 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -2.899 -4.842 0.626 1.00 0.00 H new ATOM 0 HE1 PHE A 15 0.236 -5.081 -3.222 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.450 -4.990 1.023 1.00 0.00 H new ATOM 0 HZ PHE A 15 1.115 -4.866 -0.908 1.00 0.00 H new ATOM 236 N ASP A 16 -3.672 -3.430 -4.907 1.00 0.00 N ATOM 237 CA ASP A 16 -3.219 -3.753 -6.244 1.00 0.00 C ATOM 238 C ASP A 16 -1.773 -4.175 -6.149 1.00 0.00 C ATOM 239 O ASP A 16 -1.023 -3.667 -5.315 1.00 0.00 O ATOM 240 CB ASP A 16 -3.282 -2.562 -7.188 1.00 0.00 C ATOM 241 CG ASP A 16 -4.545 -1.737 -7.048 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.633 -2.295 -7.302 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.370 -0.552 -6.694 1.00 0.00 O ATOM 0 H ASP A 16 -3.440 -2.492 -4.581 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.869 -4.535 -6.637 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.419 -1.921 -7.008 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.205 -2.920 -8.215 1.00 0.00 H new ATOM 248 N HIS A 17 -1.363 -5.040 -7.064 1.00 0.00 N ATOM 249 CA HIS A 17 0.021 -5.225 -7.385 1.00 0.00 C ATOM 250 C HIS A 17 0.239 -4.572 -8.743 1.00 0.00 C ATOM 251 O HIS A 17 1.006 -3.620 -8.868 1.00 0.00 O ATOM 252 CB HIS A 17 0.275 -6.734 -7.382 1.00 0.00 C ATOM 253 CG HIS A 17 1.220 -7.158 -6.302 1.00 0.00 C ATOM 254 ND1 HIS A 17 0.876 -7.416 -4.997 1.00 0.00 N ATOM 255 CD2 HIS A 17 2.574 -7.007 -6.358 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.011 -7.413 -4.279 1.00 0.00 C ATOM 257 NE2 HIS A 17 3.078 -7.150 -5.061 1.00 0.00 N ATOM 0 H HIS A 17 -1.996 -5.632 -7.602 1.00 0.00 H new ATOM 0 HA HIS A 17 0.717 -4.771 -6.679 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -0.673 -7.258 -7.256 1.00 0.00 H new ATOM 0 HB3 HIS A 17 0.678 -7.032 -8.350 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -0.065 -7.579 -4.640 1.00 0.00 H new ATOM 0 HD2 HIS A 17 3.155 -6.811 -7.247 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.063 -7.597 -3.216 1.00 0.00 H new ATOM 265 N LYS A 18 -0.487 -5.060 -9.746 1.00 0.00 N ATOM 266 CA LYS A 18 -0.377 -4.609 -11.117 1.00 0.00 C ATOM 267 C LYS A 18 -0.835 -3.160 -11.216 1.00 0.00 C ATOM 268 O LYS A 18 -0.050 -2.300 -11.605 1.00 0.00 O ATOM 269 CB LYS A 18 -1.188 -5.547 -12.019 1.00 0.00 C ATOM 270 CG LYS A 18 -0.885 -5.351 -13.507 1.00 0.00 C ATOM 271 CD LYS A 18 0.416 -6.078 -13.890 1.00 0.00 C ATOM 272 CE LYS A 18 1.021 -5.557 -15.200 1.00 0.00 C ATOM 273 NZ LYS A 18 1.528 -4.175 -15.067 1.00 0.00 N ATOM 0 H LYS A 18 -1.181 -5.796 -9.618 1.00 0.00 H new ATOM 0 HA LYS A 18 0.659 -4.641 -11.453 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.977 -6.580 -11.743 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.251 -5.381 -11.845 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.712 -5.732 -14.106 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -0.794 -4.288 -13.729 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.143 -5.960 -13.087 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.216 -7.145 -13.986 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.835 -6.213 -15.509 1.00 0.00 H new ATOM 0 HE3 LYS A 18 0.267 -5.592 -15.986 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 2.399 -4.070 -15.625 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 0.811 -3.507 -15.415 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.731 -3.975 -14.067 1.00 0.00 H new ATOM 287 N ALA A 19 -2.089 -2.885 -10.844 1.00 0.00 N ATOM 288 CA ALA A 19 -2.661 -1.551 -10.977 1.00 0.00 C ATOM 289 C ALA A 19 -1.881 -0.506 -10.172 1.00 0.00 C ATOM 290 O ALA A 19 -1.817 0.648 -10.593 1.00 0.00 O ATOM 291 CB ALA A 19 -4.157 -1.552 -10.664 1.00 0.00 C ATOM 0 H ALA A 19 -2.726 -3.575 -10.447 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.563 -1.254 -12.021 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.552 -0.542 -10.773 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.673 -2.220 -11.354 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.315 -1.895 -9.642 1.00 0.00 H new ATOM 297 N HIS A 20 -1.235 -0.890 -9.060 1.00 0.00 N ATOM 298 CA HIS A 20 -0.298 0.039 -8.426 1.00 0.00 C ATOM 299 C HIS A 20 0.925 0.178 -9.346 1.00 0.00 C ATOM 300 O HIS A 20 1.299 1.283 -9.749 1.00 0.00 O ATOM 301 CB HIS A 20 0.092 -0.402 -6.999 1.00 0.00 C ATOM 302 CG HIS A 20 -0.678 0.259 -5.867 1.00 0.00 C ATOM 303 ND1 HIS A 20 -2.036 0.185 -5.666 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.171 1.053 -4.861 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.328 0.882 -4.565 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.233 1.457 -4.033 1.00 0.00 N ATOM 0 H HIS A 20 -1.338 -1.795 -8.601 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.776 1.010 -8.300 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.043 -1.481 -6.923 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.154 -0.203 -6.855 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.703 -0.314 -6.254 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.867 1.320 -4.731 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.322 0.973 -4.152 1.00 0.00 H new ATOM 314 N ALA A 21 1.554 -0.955 -9.681 1.00 0.00 N ATOM 315 CA ALA A 21 2.755 -1.011 -10.501 1.00 0.00 C ATOM 316 C ALA A 21 2.677 -0.162 -11.772 1.00 0.00 C ATOM 317 O ALA A 21 3.702 0.396 -12.151 1.00 0.00 O ATOM 318 CB ALA A 21 3.133 -2.453 -10.832 1.00 0.00 C ATOM 0 H ALA A 21 1.230 -1.874 -9.380 1.00 0.00 H new ATOM 0 HA ALA A 21 3.545 -0.570 -9.893 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.034 -2.461 -11.445 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.318 -3.002 -9.909 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.318 -2.927 -11.379 1.00 0.00 H new ATOM 324 N GLU A 22 1.503 -0.047 -12.408 1.00 0.00 N ATOM 325 CA GLU A 22 1.298 0.839 -13.557 1.00 0.00 C ATOM 326 C GLU A 22 1.945 2.210 -13.347 1.00 0.00 C ATOM 327 O GLU A 22 2.642 2.706 -14.229 1.00 0.00 O ATOM 328 CB GLU A 22 -0.196 1.048 -13.843 1.00 0.00 C ATOM 329 CG GLU A 22 -0.947 -0.246 -14.160 1.00 0.00 C ATOM 330 CD GLU A 22 -0.382 -0.994 -15.354 1.00 0.00 C ATOM 331 OE1 GLU A 22 -0.206 -0.359 -16.412 1.00 0.00 O ATOM 332 OE2 GLU A 22 -0.111 -2.204 -15.180 1.00 0.00 O ATOM 0 H GLU A 22 0.669 -0.568 -12.138 1.00 0.00 H new ATOM 0 HA GLU A 22 1.772 0.346 -14.406 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.659 1.524 -12.979 1.00 0.00 H new ATOM 0 HB3 GLU A 22 -0.304 1.735 -14.682 1.00 0.00 H new ATOM 0 HG2 GLU A 22 -0.919 -0.897 -13.286 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -1.995 -0.012 -14.350 1.00 0.00 H new ATOM 339 N LYS A 23 1.700 2.832 -12.187 1.00 0.00 N ATOM 340 CA LYS A 23 2.368 4.079 -11.839 1.00 0.00 C ATOM 341 C LYS A 23 3.700 3.772 -11.156 1.00 0.00 C ATOM 342 O LYS A 23 4.705 4.412 -11.452 1.00 0.00 O ATOM 343 CB LYS A 23 1.472 4.967 -10.959 1.00 0.00 C ATOM 344 CG LYS A 23 0.234 5.465 -11.722 1.00 0.00 C ATOM 345 CD LYS A 23 -0.527 6.572 -10.964 1.00 0.00 C ATOM 346 CE LYS A 23 0.207 7.926 -11.007 1.00 0.00 C ATOM 347 NZ LYS A 23 -0.612 9.047 -10.488 1.00 0.00 N ATOM 0 H LYS A 23 1.047 2.490 -11.482 1.00 0.00 H new ATOM 0 HA LYS A 23 2.566 4.640 -12.752 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.155 4.406 -10.080 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.046 5.822 -10.602 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.541 5.843 -12.697 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.438 4.626 -11.903 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.521 6.687 -11.396 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.664 6.269 -9.926 1.00 0.00 H new ATOM 0 HE2 LYS A 23 1.125 7.854 -10.424 1.00 0.00 H new ATOM 0 HE3 LYS A 23 0.499 8.142 -12.035 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -0.413 9.907 -11.039 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -1.621 8.808 -10.572 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -0.378 9.214 -9.489 1.00 0.00 H new ATOM 361 N LEU A 24 3.699 2.837 -10.204 1.00 0.00 N ATOM 362 CA LEU A 24 4.819 2.634 -9.310 1.00 0.00 C ATOM 363 C LEU A 24 6.065 2.034 -9.961 1.00 0.00 C ATOM 364 O LEU A 24 7.133 2.618 -9.831 1.00 0.00 O ATOM 365 CB LEU A 24 4.363 1.795 -8.116 1.00 0.00 C ATOM 366 CG LEU A 24 3.661 2.667 -7.075 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.181 2.896 -7.368 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.706 1.956 -5.732 1.00 0.00 C ATOM 0 H LEU A 24 2.917 2.204 -10.039 1.00 0.00 H new ATOM 0 HA LEU A 24 5.137 3.625 -8.985 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.687 1.010 -8.455 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.223 1.302 -7.663 1.00 0.00 H new ATOM 0 HG LEU A 24 4.180 3.625 -7.086 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.748 3.523 -6.588 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.074 3.391 -8.333 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.662 1.938 -7.392 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.208 2.568 -4.980 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.198 0.995 -5.812 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.744 1.795 -5.440 1.00 0.00 H new ATOM 380 N GLY A 25 5.954 0.861 -10.594 1.00 0.00 N ATOM 381 CA GLY A 25 7.090 0.190 -11.221 1.00 0.00 C ATOM 382 C GLY A 25 7.801 -0.857 -10.349 1.00 0.00 C ATOM 383 O GLY A 25 8.938 -1.223 -10.643 1.00 0.00 O ATOM 0 H GLY A 25 5.074 0.353 -10.684 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.745 -0.296 -12.133 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.818 0.945 -11.518 1.00 0.00 H new ATOM 387 N CYS A 26 7.136 -1.368 -9.304 1.00 0.00 N ATOM 388 CA CYS A 26 7.659 -2.315 -8.307 1.00 0.00 C ATOM 389 C CYS A 26 8.647 -1.617 -7.369 1.00 0.00 C ATOM 390 O CYS A 26 8.426 -1.578 -6.158 1.00 0.00 O ATOM 391 CB CYS A 26 8.285 -3.588 -8.863 1.00 0.00 C ATOM 392 SG CYS A 26 7.526 -4.326 -10.347 1.00 0.00 S ATOM 0 H CYS A 26 6.164 -1.118 -9.120 1.00 0.00 H new ATOM 0 HA CYS A 26 6.774 -2.648 -7.764 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.330 -3.376 -9.090 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.276 -4.339 -8.073 1.00 0.00 H new ATOM 397 N ASP A 27 9.713 -1.059 -7.948 1.00 0.00 N ATOM 398 CA ASP A 27 10.824 -0.350 -7.315 1.00 0.00 C ATOM 399 C ASP A 27 10.392 0.782 -6.370 1.00 0.00 C ATOM 400 O ASP A 27 11.179 1.254 -5.553 1.00 0.00 O ATOM 401 CB ASP A 27 11.754 0.200 -8.407 1.00 0.00 C ATOM 402 CG ASP A 27 11.142 1.367 -9.175 1.00 0.00 C ATOM 403 OD1 ASP A 27 9.896 1.393 -9.278 1.00 0.00 O ATOM 404 OD2 ASP A 27 11.934 2.207 -9.651 1.00 0.00 O ATOM 0 H ASP A 27 9.829 -1.096 -8.961 1.00 0.00 H new ATOM 0 HA ASP A 27 11.342 -1.075 -6.687 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.690 0.522 -7.951 1.00 0.00 H new ATOM 0 HB3 ASP A 27 11.999 -0.600 -9.106 1.00 0.00 H new ATOM 409 N ALA A 28 9.151 1.248 -6.492 1.00 0.00 N ATOM 410 CA ALA A 28 8.593 2.243 -5.596 1.00 0.00 C ATOM 411 C ALA A 28 8.190 1.633 -4.246 1.00 0.00 C ATOM 412 O ALA A 28 8.259 2.322 -3.230 1.00 0.00 O ATOM 413 CB ALA A 28 7.398 2.889 -6.288 1.00 0.00 C ATOM 0 H ALA A 28 8.506 0.941 -7.220 1.00 0.00 H new ATOM 0 HA ALA A 28 9.349 2.997 -5.376 1.00 0.00 H new ATOM 0 HB1 ALA A 28 6.961 3.642 -5.632 1.00 0.00 H new ATOM 0 HB2 ALA A 28 7.725 3.361 -7.215 1.00 0.00 H new ATOM 0 HB3 ALA A 28 6.652 2.127 -6.513 1.00 0.00 H new ATOM 419 N CYS A 29 7.722 0.376 -4.233 1.00 0.00 N ATOM 420 CA CYS A 29 7.309 -0.324 -3.014 1.00 0.00 C ATOM 421 C CYS A 29 8.440 -1.230 -2.520 1.00 0.00 C ATOM 422 O CYS A 29 8.761 -1.238 -1.335 1.00 0.00 O ATOM 423 CB CYS A 29 6.072 -1.163 -3.242 1.00 0.00 C ATOM 424 SG CYS A 29 4.516 -0.218 -3.245 1.00 0.00 S ATOM 0 H CYS A 29 7.620 -0.186 -5.078 1.00 0.00 H new ATOM 0 HA CYS A 29 7.079 0.434 -2.266 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.170 -1.682 -4.195 1.00 0.00 H new ATOM 0 HB3 CYS A 29 6.018 -1.927 -2.467 1.00 0.00 H new ATOM 429 N HIS A 30 9.002 -2.034 -3.425 1.00 0.00 N ATOM 430 CA HIS A 30 10.107 -2.943 -3.182 1.00 0.00 C ATOM 431 C HIS A 30 11.382 -2.313 -3.741 1.00 0.00 C ATOM 432 O HIS A 30 11.316 -1.257 -4.356 1.00 0.00 O ATOM 433 CB HIS A 30 9.819 -4.221 -3.971 1.00 0.00 C ATOM 434 CG HIS A 30 8.561 -4.953 -3.596 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.429 -5.811 -2.532 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.466 -5.109 -4.400 1.00 0.00 C ATOM 437 CE1 HIS A 30 7.267 -6.464 -2.689 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.646 -6.083 -3.818 1.00 0.00 N ATOM 0 H HIS A 30 8.678 -2.065 -4.392 1.00 0.00 H new ATOM 0 HA HIS A 30 10.224 -3.149 -2.118 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.767 -3.968 -5.030 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.663 -4.900 -3.847 1.00 0.00 H new ATOM 0 HD1 HIS A 30 9.091 -5.930 -1.765 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.269 -4.577 -5.319 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.882 -7.199 -1.998 1.00 0.00 H new ATOM 446 N GLU A 31 12.525 -2.986 -3.624 1.00 0.00 N ATOM 447 CA GLU A 31 13.758 -2.620 -4.281 1.00 0.00 C ATOM 448 C GLU A 31 14.532 -3.899 -4.608 1.00 0.00 C ATOM 449 O GLU A 31 14.527 -4.856 -3.838 1.00 0.00 O ATOM 450 CB GLU A 31 14.561 -1.658 -3.389 1.00 0.00 C ATOM 451 CG GLU A 31 15.057 -2.255 -2.059 1.00 0.00 C ATOM 452 CD GLU A 31 13.944 -2.594 -1.069 1.00 0.00 C ATOM 453 OE1 GLU A 31 13.333 -3.677 -1.227 1.00 0.00 O ATOM 454 OE2 GLU A 31 13.725 -1.758 -0.168 1.00 0.00 O ATOM 0 H GLU A 31 12.611 -3.825 -3.050 1.00 0.00 H new ATOM 0 HA GLU A 31 13.560 -2.093 -5.214 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.423 -1.301 -3.952 1.00 0.00 H new ATOM 0 HB3 GLU A 31 13.941 -0.789 -3.170 1.00 0.00 H new ATOM 0 HG2 GLU A 31 15.627 -3.160 -2.270 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.742 -1.549 -1.590 1.00 0.00 H new ATOM 461 N GLY A 32 15.194 -3.922 -5.765 1.00 0.00 N ATOM 462 CA GLY A 32 16.183 -4.933 -6.128 1.00 0.00 C ATOM 463 C GLY A 32 15.591 -6.304 -6.467 1.00 0.00 C ATOM 464 O GLY A 32 15.814 -6.833 -7.555 1.00 0.00 O ATOM 0 H GLY A 32 15.053 -3.221 -6.492 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.753 -4.575 -6.985 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.886 -5.048 -5.303 1.00 0.00 H new ATOM 468 N THR A 33 14.883 -6.929 -5.528 1.00 0.00 N ATOM 469 CA THR A 33 14.287 -8.249 -5.673 1.00 0.00 C ATOM 470 C THR A 33 13.061 -8.294 -4.755 1.00 0.00 C ATOM 471 O THR A 33 13.225 -8.404 -3.541 1.00 0.00 O ATOM 472 CB THR A 33 15.330 -9.318 -5.311 1.00 0.00 C ATOM 473 OG1 THR A 33 16.454 -9.200 -6.163 1.00 0.00 O ATOM 474 CG2 THR A 33 14.770 -10.736 -5.461 1.00 0.00 C ATOM 0 H THR A 33 14.704 -6.513 -4.614 1.00 0.00 H new ATOM 0 HA THR A 33 13.971 -8.448 -6.697 1.00 0.00 H new ATOM 0 HB THR A 33 15.608 -9.155 -4.270 1.00 0.00 H new ATOM 0 HG1 THR A 33 17.116 -9.883 -5.927 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.539 -11.461 -5.195 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.911 -10.860 -4.801 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.460 -10.898 -6.493 1.00 0.00 H new ATOM 482 N PRO A 34 11.840 -8.166 -5.294 1.00 0.00 N ATOM 483 CA PRO A 34 10.642 -8.060 -4.483 1.00 0.00 C ATOM 484 C PRO A 34 10.305 -9.416 -3.864 1.00 0.00 C ATOM 485 O PRO A 34 10.624 -10.462 -4.429 1.00 0.00 O ATOM 486 CB PRO A 34 9.560 -7.578 -5.445 1.00 0.00 C ATOM 487 CG PRO A 34 9.983 -8.195 -6.774 1.00 0.00 C ATOM 488 CD PRO A 34 11.508 -8.118 -6.709 1.00 0.00 C ATOM 0 HA PRO A 34 10.753 -7.372 -3.645 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.569 -7.916 -5.140 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.523 -6.490 -5.499 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.633 -9.223 -6.873 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.585 -7.640 -7.623 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.966 -8.947 -7.248 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.874 -7.199 -7.167 1.00 0.00 H new ATOM 496 N ALA A 35 9.662 -9.401 -2.695 1.00 0.00 N ATOM 497 CA ALA A 35 9.389 -10.590 -1.909 1.00 0.00 C ATOM 498 C ALA A 35 8.256 -10.284 -0.932 1.00 0.00 C ATOM 499 O ALA A 35 7.736 -9.170 -0.902 1.00 0.00 O ATOM 500 CB ALA A 35 10.664 -11.013 -1.167 1.00 0.00 C ATOM 0 H ALA A 35 9.313 -8.544 -2.267 1.00 0.00 H new ATOM 0 HA ALA A 35 9.082 -11.414 -2.553 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.462 -11.906 -0.576 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.451 -11.227 -1.890 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.986 -10.207 -0.508 1.00 0.00 H new ATOM 506 N LYS A 36 7.861 -11.278 -0.136 1.00 0.00 N ATOM 507 CA LYS A 36 6.777 -11.129 0.820 1.00 0.00 C ATOM 508 C LYS A 36 7.133 -10.195 1.983 1.00 0.00 C ATOM 509 O LYS A 36 7.644 -10.633 3.013 1.00 0.00 O ATOM 510 CB LYS A 36 6.256 -12.478 1.286 1.00 0.00 C ATOM 511 CG LYS A 36 7.381 -13.407 1.733 1.00 0.00 C ATOM 512 CD LYS A 36 6.919 -14.227 2.931 1.00 0.00 C ATOM 513 CE LYS A 36 7.017 -13.420 4.237 1.00 0.00 C ATOM 514 NZ LYS A 36 6.708 -14.239 5.426 1.00 0.00 N ATOM 0 H LYS A 36 8.286 -12.205 -0.140 1.00 0.00 H new ATOM 0 HA LYS A 36 5.958 -10.637 0.295 1.00 0.00 H new ATOM 0 HB2 LYS A 36 5.559 -12.331 2.111 1.00 0.00 H new ATOM 0 HB3 LYS A 36 5.698 -12.949 0.477 1.00 0.00 H new ATOM 0 HG2 LYS A 36 7.667 -14.068 0.915 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.264 -12.825 1.996 1.00 0.00 H new ATOM 0 HD2 LYS A 36 5.889 -14.549 2.777 1.00 0.00 H new ATOM 0 HD3 LYS A 36 7.526 -15.128 3.012 1.00 0.00 H new ATOM 0 HE2 LYS A 36 8.022 -13.009 4.333 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.330 -12.575 4.192 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.787 -13.653 6.281 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 5.740 -14.611 5.349 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 7.379 -15.031 5.486 1.00 0.00 H new ATOM 528 N ILE A 37 6.810 -8.913 1.829 1.00 0.00 N ATOM 529 CA ILE A 37 6.849 -7.943 2.917 1.00 0.00 C ATOM 530 C ILE A 37 5.795 -8.363 3.956 1.00 0.00 C ATOM 531 O ILE A 37 4.709 -8.810 3.595 1.00 0.00 O ATOM 532 CB ILE A 37 6.590 -6.521 2.379 1.00 0.00 C ATOM 533 CG1 ILE A 37 7.591 -6.104 1.274 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.592 -5.500 3.530 1.00 0.00 C ATOM 535 CD1 ILE A 37 7.217 -4.768 0.621 1.00 0.00 C ATOM 0 H ILE A 37 6.512 -8.517 0.938 1.00 0.00 H new ATOM 0 HA ILE A 37 7.833 -7.925 3.386 1.00 0.00 H new ATOM 0 HB ILE A 37 5.603 -6.534 1.916 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.590 -6.029 1.702 1.00 0.00 H new ATOM 0 HG13 ILE A 37 7.629 -6.881 0.510 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.408 -4.502 3.132 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.810 -5.756 4.245 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.560 -5.518 4.030 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.950 -4.520 -0.147 1.00 0.00 H new ATOM 0 HD12 ILE A 37 6.229 -4.849 0.167 1.00 0.00 H new ATOM 0 HD13 ILE A 37 7.205 -3.984 1.378 1.00 0.00 H new ATOM 547 N ALA A 38 6.107 -8.239 5.247 1.00 0.00 N ATOM 548 CA ALA A 38 5.226 -8.686 6.323 1.00 0.00 C ATOM 549 C ALA A 38 4.110 -7.669 6.592 1.00 0.00 C ATOM 550 O ALA A 38 4.223 -6.862 7.514 1.00 0.00 O ATOM 551 CB ALA A 38 6.057 -8.951 7.584 1.00 0.00 C ATOM 0 H ALA A 38 6.980 -7.825 5.575 1.00 0.00 H new ATOM 0 HA ALA A 38 4.740 -9.613 6.019 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.401 -9.285 8.388 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.798 -9.723 7.376 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.563 -8.034 7.885 1.00 0.00 H new ATOM 557 N ILE A 39 3.035 -7.702 5.803 1.00 0.00 N ATOM 558 CA ILE A 39 1.813 -6.960 6.108 1.00 0.00 C ATOM 559 C ILE A 39 1.069 -7.633 7.265 1.00 0.00 C ATOM 560 O ILE A 39 1.173 -8.844 7.438 1.00 0.00 O ATOM 561 CB ILE A 39 0.940 -6.845 4.848 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.660 -6.046 3.752 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.453 -6.249 5.101 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.078 -4.618 4.124 1.00 0.00 C ATOM 0 H ILE A 39 2.988 -8.242 4.939 1.00 0.00 H new ATOM 0 HA ILE A 39 2.066 -5.948 6.424 1.00 0.00 H new ATOM 0 HB ILE A 39 0.780 -7.871 4.515 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.551 -6.598 3.454 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.009 -5.997 2.879 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.005 -6.202 4.162 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.994 -6.877 5.809 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.350 -5.245 5.512 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.577 -4.152 3.274 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.194 -4.038 4.389 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.761 -4.648 4.973 1.00 0.00 H new ATOM 576 N ASP A 40 0.358 -6.808 8.045 1.00 0.00 N ATOM 577 CA ASP A 40 -0.487 -7.120 9.198 1.00 0.00 C ATOM 578 C ASP A 40 -0.585 -5.830 10.004 1.00 0.00 C ATOM 579 O ASP A 40 -1.642 -5.224 10.172 1.00 0.00 O ATOM 580 CB ASP A 40 0.114 -8.209 10.123 1.00 0.00 C ATOM 581 CG ASP A 40 -0.591 -9.557 10.042 1.00 0.00 C ATOM 582 OD1 ASP A 40 -1.840 -9.544 10.008 1.00 0.00 O ATOM 583 OD2 ASP A 40 0.128 -10.576 10.122 1.00 0.00 O ATOM 0 H ASP A 40 0.363 -5.804 7.863 1.00 0.00 H new ATOM 0 HA ASP A 40 -1.444 -7.499 8.840 1.00 0.00 H new ATOM 0 HB2 ASP A 40 1.165 -8.346 9.869 1.00 0.00 H new ATOM 0 HB3 ASP A 40 0.079 -7.855 11.153 1.00 0.00 H new ATOM 588 N LYS A 41 0.577 -5.433 10.520 1.00 0.00 N ATOM 589 CA LYS A 41 0.768 -4.480 11.595 1.00 0.00 C ATOM 590 C LYS A 41 2.267 -4.165 11.591 1.00 0.00 C ATOM 591 O LYS A 41 3.041 -4.941 11.033 1.00 0.00 O ATOM 592 CB LYS A 41 0.331 -5.154 12.909 1.00 0.00 C ATOM 593 CG LYS A 41 -0.183 -4.192 13.985 1.00 0.00 C ATOM 594 CD LYS A 41 -0.693 -5.030 15.171 1.00 0.00 C ATOM 595 CE LYS A 41 -1.529 -4.234 16.182 1.00 0.00 C ATOM 596 NZ LYS A 41 -0.748 -3.196 16.884 1.00 0.00 N ATOM 0 H LYS A 41 1.464 -5.796 10.170 1.00 0.00 H new ATOM 0 HA LYS A 41 0.188 -3.564 11.483 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.452 -5.879 12.686 1.00 0.00 H new ATOM 0 HB3 LYS A 41 1.176 -5.711 13.314 1.00 0.00 H new ATOM 0 HG2 LYS A 41 0.613 -3.521 14.307 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -0.984 -3.569 13.587 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -1.293 -5.855 14.788 1.00 0.00 H new ATOM 0 HD3 LYS A 41 0.161 -5.469 15.687 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.365 -3.764 15.664 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.953 -4.920 16.915 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -1.364 -2.691 17.553 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.035 -3.642 17.403 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.364 -2.522 16.191 1.00 0.00 H new ATOM 610 N LYS A 42 2.689 -3.031 12.164 1.00 0.00 N ATOM 611 CA LYS A 42 4.087 -2.594 12.244 1.00 0.00 C ATOM 612 C LYS A 42 4.745 -2.248 10.894 1.00 0.00 C ATOM 613 O LYS A 42 5.614 -1.374 10.874 1.00 0.00 O ATOM 614 CB LYS A 42 4.964 -3.559 13.071 1.00 0.00 C ATOM 615 CG LYS A 42 4.952 -3.223 14.570 1.00 0.00 C ATOM 616 CD LYS A 42 5.917 -4.146 15.332 1.00 0.00 C ATOM 617 CE LYS A 42 6.098 -3.681 16.786 1.00 0.00 C ATOM 618 NZ LYS A 42 7.041 -4.537 17.539 1.00 0.00 N ATOM 0 H LYS A 42 2.044 -2.371 12.599 1.00 0.00 H new ATOM 0 HA LYS A 42 4.030 -1.646 12.780 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.611 -4.580 12.928 1.00 0.00 H new ATOM 0 HB3 LYS A 42 5.989 -3.522 12.701 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.240 -2.182 14.719 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.943 -3.334 14.966 1.00 0.00 H new ATOM 0 HD2 LYS A 42 5.535 -5.167 15.319 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.884 -4.161 14.829 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.460 -2.653 16.793 1.00 0.00 H new ATOM 0 HE3 LYS A 42 5.130 -3.682 17.288 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 7.129 -4.183 18.513 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.685 -5.514 17.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 7.973 -4.517 17.077 1.00 0.00 H new ATOM 632 N SER A 43 4.385 -2.908 9.791 1.00 0.00 N ATOM 633 CA SER A 43 4.851 -2.584 8.448 1.00 0.00 C ATOM 634 C SER A 43 3.811 -1.700 7.757 1.00 0.00 C ATOM 635 O SER A 43 4.086 -0.536 7.461 1.00 0.00 O ATOM 636 CB SER A 43 5.116 -3.878 7.667 1.00 0.00 C ATOM 637 OG SER A 43 5.765 -4.808 8.511 1.00 0.00 O ATOM 0 H SER A 43 3.745 -3.702 9.812 1.00 0.00 H new ATOM 0 HA SER A 43 5.789 -2.031 8.493 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.177 -4.294 7.301 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.734 -3.669 6.794 1.00 0.00 H new ATOM 0 HG SER A 43 5.389 -5.701 8.364 1.00 0.00 H new ATOM 643 N ALA A 44 2.608 -2.258 7.549 1.00 0.00 N ATOM 644 CA ALA A 44 1.440 -1.667 6.883 1.00 0.00 C ATOM 645 C ALA A 44 1.198 -0.211 7.277 1.00 0.00 C ATOM 646 O ALA A 44 0.775 0.614 6.478 1.00 0.00 O ATOM 647 CB ALA A 44 0.214 -2.508 7.253 1.00 0.00 C ATOM 0 H ALA A 44 2.413 -3.207 7.867 1.00 0.00 H new ATOM 0 HA ALA A 44 1.624 -1.669 5.809 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.671 -2.092 6.772 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.362 -3.534 6.917 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.078 -2.497 8.334 1.00 0.00 H new ATOM 653 N HIS A 45 1.441 0.084 8.545 1.00 0.00 N ATOM 654 CA HIS A 45 1.092 1.341 9.189 1.00 0.00 C ATOM 655 C HIS A 45 2.315 2.226 9.430 1.00 0.00 C ATOM 656 O HIS A 45 2.214 3.249 10.106 1.00 0.00 O ATOM 657 CB HIS A 45 0.381 1.000 10.498 1.00 0.00 C ATOM 658 CG HIS A 45 -1.118 0.885 10.381 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.969 1.157 11.419 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.883 0.718 9.246 1.00 0.00 C ATOM 661 CE1 HIS A 45 -3.213 1.152 10.929 1.00 0.00 C ATOM 662 NE2 HIS A 45 -3.225 0.895 9.609 1.00 0.00 N ATOM 0 H HIS A 45 1.904 -0.570 9.177 1.00 0.00 H new ATOM 0 HA HIS A 45 0.437 1.920 8.538 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.777 0.058 10.878 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.618 1.766 11.236 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.703 1.331 12.388 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.515 0.492 8.256 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -4.099 1.332 11.520 1.00 0.00 H new ATOM 670 N LYS A 46 3.462 1.842 8.879 1.00 0.00 N ATOM 671 CA LYS A 46 4.713 2.544 9.040 1.00 0.00 C ATOM 672 C LYS A 46 5.265 2.815 7.638 1.00 0.00 C ATOM 673 O LYS A 46 4.710 3.631 6.905 1.00 0.00 O ATOM 674 CB LYS A 46 5.581 1.666 9.956 1.00 0.00 C ATOM 675 CG LYS A 46 6.851 2.369 10.442 1.00 0.00 C ATOM 676 CD LYS A 46 7.694 1.407 11.291 1.00 0.00 C ATOM 677 CE LYS A 46 8.460 0.396 10.416 1.00 0.00 C ATOM 678 NZ LYS A 46 8.293 -0.992 10.890 1.00 0.00 N ATOM 0 H LYS A 46 3.540 1.010 8.294 1.00 0.00 H new ATOM 0 HA LYS A 46 4.648 3.521 9.519 1.00 0.00 H new ATOM 0 HB2 LYS A 46 4.991 1.359 10.819 1.00 0.00 H new ATOM 0 HB3 LYS A 46 5.859 0.758 9.421 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.432 2.718 9.588 1.00 0.00 H new ATOM 0 HG3 LYS A 46 6.587 3.249 11.029 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.402 1.977 11.892 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.046 0.871 11.984 1.00 0.00 H new ATOM 0 HE2 LYS A 46 8.110 0.471 9.386 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.520 0.652 10.412 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 9.031 -1.593 10.471 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 8.373 -1.017 11.927 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 7.357 -1.345 10.607 1.00 0.00 H new ATOM 692 N ASP A 47 6.337 2.116 7.269 1.00 0.00 N ATOM 693 CA ASP A 47 6.987 2.182 5.977 1.00 0.00 C ATOM 694 C ASP A 47 6.047 1.730 4.853 1.00 0.00 C ATOM 695 O ASP A 47 5.910 2.409 3.839 1.00 0.00 O ATOM 696 CB ASP A 47 8.222 1.280 6.067 1.00 0.00 C ATOM 697 CG ASP A 47 8.849 1.062 4.702 1.00 0.00 C ATOM 698 OD1 ASP A 47 9.665 1.924 4.316 1.00 0.00 O ATOM 699 OD2 ASP A 47 8.495 0.029 4.096 1.00 0.00 O ATOM 0 H ASP A 47 6.793 1.457 7.901 1.00 0.00 H new ATOM 0 HA ASP A 47 7.269 3.207 5.736 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.954 1.729 6.738 1.00 0.00 H new ATOM 0 HB3 ASP A 47 7.942 0.319 6.498 1.00 0.00 H new ATOM 704 N ALA A 48 5.407 0.572 5.046 1.00 0.00 N ATOM 705 CA ALA A 48 4.829 -0.195 3.951 1.00 0.00 C ATOM 706 C ALA A 48 3.743 0.570 3.199 1.00 0.00 C ATOM 707 O ALA A 48 3.743 0.566 1.969 1.00 0.00 O ATOM 708 CB ALA A 48 4.264 -1.503 4.489 1.00 0.00 C ATOM 0 H ALA A 48 5.278 0.146 5.964 1.00 0.00 H new ATOM 0 HA ALA A 48 5.629 -0.392 3.237 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.831 -2.077 3.669 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.063 -2.080 4.954 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.493 -1.289 5.229 1.00 0.00 H new ATOM 714 N CYS A 49 2.793 1.173 3.928 1.00 0.00 N ATOM 715 CA CYS A 49 1.767 2.010 3.321 1.00 0.00 C ATOM 716 C CYS A 49 2.000 3.465 3.751 1.00 0.00 C ATOM 717 O CYS A 49 2.685 4.182 3.029 1.00 0.00 O ATOM 718 CB CYS A 49 0.355 1.508 3.542 1.00 0.00 C ATOM 719 SG CYS A 49 0.068 -0.280 3.426 1.00 0.00 S ATOM 0 H CYS A 49 2.720 1.092 4.942 1.00 0.00 H new ATOM 0 HA CYS A 49 1.865 1.956 2.237 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.033 1.836 4.530 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.293 2.000 2.816 1.00 0.00 H new ATOM 724 N LYS A 50 1.452 3.874 4.911 1.00 0.00 N ATOM 725 CA LYS A 50 1.581 5.099 5.711 1.00 0.00 C ATOM 726 C LYS A 50 2.721 6.113 5.439 1.00 0.00 C ATOM 727 O LYS A 50 3.247 6.677 6.401 1.00 0.00 O ATOM 728 CB LYS A 50 1.582 4.620 7.186 1.00 0.00 C ATOM 729 CG LYS A 50 0.347 5.058 7.978 1.00 0.00 C ATOM 730 CD LYS A 50 0.380 6.525 8.423 1.00 0.00 C ATOM 731 CE LYS A 50 1.476 6.802 9.471 1.00 0.00 C ATOM 732 NZ LYS A 50 2.709 7.364 8.880 1.00 0.00 N ATOM 0 H LYS A 50 0.802 3.243 5.380 1.00 0.00 H new ATOM 0 HA LYS A 50 0.744 5.730 5.413 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.647 3.532 7.205 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.474 5.002 7.682 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.541 4.894 7.367 1.00 0.00 H new ATOM 0 HG3 LYS A 50 0.249 4.424 8.859 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.545 7.161 7.553 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.591 6.797 8.837 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.090 7.494 10.219 1.00 0.00 H new ATOM 0 HE3 LYS A 50 1.718 5.875 9.990 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 3.536 6.856 9.254 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 2.677 7.260 7.846 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 2.783 8.372 9.124 1.00 0.00 H new ATOM 746 N THR A 51 3.046 6.456 4.191 1.00 0.00 N ATOM 747 CA THR A 51 4.045 7.447 3.792 1.00 0.00 C ATOM 748 C THR A 51 3.865 7.732 2.300 1.00 0.00 C ATOM 749 O THR A 51 3.462 8.837 1.930 1.00 0.00 O ATOM 750 CB THR A 51 5.478 6.972 4.129 1.00 0.00 C ATOM 751 OG1 THR A 51 5.717 7.069 5.518 1.00 0.00 O ATOM 752 CG2 THR A 51 6.564 7.818 3.456 1.00 0.00 C ATOM 0 H THR A 51 2.592 6.024 3.386 1.00 0.00 H new ATOM 0 HA THR A 51 3.900 8.370 4.353 1.00 0.00 H new ATOM 0 HB THR A 51 5.532 5.945 3.768 1.00 0.00 H new ATOM 0 HG1 THR A 51 4.866 7.185 5.989 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.547 7.435 3.731 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.445 7.768 2.374 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.474 8.854 3.784 1.00 0.00 H new ATOM 760 N CYS A 52 4.134 6.741 1.443 1.00 0.00 N ATOM 761 CA CYS A 52 3.811 6.876 0.030 1.00 0.00 C ATOM 762 C CYS A 52 2.289 7.003 -0.082 1.00 0.00 C ATOM 763 O CYS A 52 1.579 6.510 0.792 1.00 0.00 O ATOM 764 CB CYS A 52 4.319 5.698 -0.753 1.00 0.00 C ATOM 765 SG CYS A 52 4.126 6.020 -2.535 1.00 0.00 S ATOM 0 H CYS A 52 4.567 5.854 1.702 1.00 0.00 H new ATOM 0 HA CYS A 52 4.294 7.759 -0.389 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.368 5.517 -0.517 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.770 4.799 -0.474 1.00 0.00 H new ATOM 770 N HIS A 53 1.827 7.716 -1.114 1.00 0.00 N ATOM 771 CA HIS A 53 0.470 8.200 -1.377 1.00 0.00 C ATOM 772 C HIS A 53 0.491 9.713 -1.487 1.00 0.00 C ATOM 773 O HIS A 53 -0.225 10.273 -2.315 1.00 0.00 O ATOM 774 CB HIS A 53 -0.594 7.786 -0.348 1.00 0.00 C ATOM 775 CG HIS A 53 -1.029 6.348 -0.442 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.118 5.778 0.178 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.557 5.446 -1.349 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.311 4.574 -0.385 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.383 4.328 -1.327 1.00 0.00 N ATOM 0 H HIS A 53 2.461 7.997 -1.862 1.00 0.00 H new ATOM 0 HA HIS A 53 0.172 7.722 -2.310 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.203 7.969 0.653 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.468 8.425 -0.471 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.674 6.193 0.926 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.311 5.578 -1.978 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.106 3.894 -0.117 1.00 0.00 H new ATOM 787 N LYS A 54 1.320 10.367 -0.669 1.00 0.00 N ATOM 788 CA LYS A 54 1.504 11.810 -0.706 1.00 0.00 C ATOM 789 C LYS A 54 2.237 12.191 -2.003 1.00 0.00 C ATOM 790 O LYS A 54 3.422 12.508 -1.981 1.00 0.00 O ATOM 791 CB LYS A 54 2.270 12.241 0.556 1.00 0.00 C ATOM 792 CG LYS A 54 1.577 11.766 1.846 1.00 0.00 C ATOM 793 CD LYS A 54 2.368 12.183 3.095 1.00 0.00 C ATOM 794 CE LYS A 54 2.142 13.653 3.476 1.00 0.00 C ATOM 795 NZ LYS A 54 0.866 13.856 4.193 1.00 0.00 N ATOM 0 H LYS A 54 1.884 9.901 0.041 1.00 0.00 H new ATOM 0 HA LYS A 54 0.548 12.333 -0.709 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.282 11.839 0.520 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.359 13.327 0.572 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.571 12.183 1.895 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.472 10.681 1.826 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.080 11.547 3.932 1.00 0.00 H new ATOM 0 HD3 LYS A 54 3.431 12.017 2.919 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.966 13.995 4.102 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.151 14.265 2.574 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 0.598 14.860 4.148 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 0.123 13.279 3.750 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 0.978 13.572 5.187 1.00 0.00 H new ATOM 809 N SER A 55 1.534 12.096 -3.136 1.00 0.00 N ATOM 810 CA SER A 55 2.098 12.161 -4.478 1.00 0.00 C ATOM 811 C SER A 55 1.160 12.942 -5.400 1.00 0.00 C ATOM 812 O SER A 55 1.558 13.966 -5.949 1.00 0.00 O ATOM 813 CB SER A 55 2.353 10.731 -4.984 1.00 0.00 C ATOM 814 OG SER A 55 2.958 10.718 -6.263 1.00 0.00 O ATOM 0 H SER A 55 0.522 11.967 -3.139 1.00 0.00 H new ATOM 0 HA SER A 55 3.051 12.690 -4.466 1.00 0.00 H new ATOM 0 HB2 SER A 55 2.993 10.205 -4.276 1.00 0.00 H new ATOM 0 HB3 SER A 55 1.409 10.188 -5.025 1.00 0.00 H new ATOM 0 HG SER A 55 3.104 9.791 -6.546 1.00 0.00 H new ATOM 820 N ASN A 56 -0.072 12.451 -5.588 1.00 0.00 N ATOM 821 CA ASN A 56 -1.113 13.173 -6.319 1.00 0.00 C ATOM 822 C ASN A 56 -2.339 13.360 -5.433 1.00 0.00 C ATOM 823 O ASN A 56 -2.747 14.490 -5.178 1.00 0.00 O ATOM 824 CB ASN A 56 -1.416 12.570 -7.705 1.00 0.00 C ATOM 825 CG ASN A 56 -1.870 11.109 -7.765 1.00 0.00 C ATOM 826 OD1 ASN A 56 -1.101 10.226 -8.155 1.00 0.00 O ATOM 827 ND2 ASN A 56 -3.138 10.844 -7.476 1.00 0.00 N ATOM 0 H ASN A 56 -0.372 11.542 -5.236 1.00 0.00 H new ATOM 0 HA ASN A 56 -0.736 14.168 -6.557 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -2.188 13.180 -8.174 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.518 12.667 -8.316 1.00 0.00 H new ATOM 0 HD21 ASN A 56 -3.496 9.894 -7.575 1.00 0.00 H new ATOM 0 HD22 ASN A 56 -3.755 11.590 -7.155 1.00 0.00 H new ATOM 834 N ASN A 57 -2.902 12.266 -4.922 1.00 0.00 N ATOM 835 CA ASN A 57 -3.961 12.339 -3.923 1.00 0.00 C ATOM 836 C ASN A 57 -3.312 12.547 -2.553 1.00 0.00 C ATOM 837 O ASN A 57 -2.087 12.575 -2.435 1.00 0.00 O ATOM 838 CB ASN A 57 -4.839 11.077 -3.967 1.00 0.00 C ATOM 839 CG ASN A 57 -5.457 10.844 -5.345 1.00 0.00 C ATOM 840 OD1 ASN A 57 -5.419 11.717 -6.210 1.00 0.00 O ATOM 841 ND2 ASN A 57 -5.971 9.647 -5.584 1.00 0.00 N ATOM 0 H ASN A 57 -2.639 11.316 -5.186 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.624 13.179 -4.130 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.239 10.210 -3.690 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -5.633 11.165 -3.226 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -6.349 9.429 -6.506 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.989 8.943 -4.846 1.00 0.00 H new ATOM 848 N GLY A 58 -4.135 12.685 -1.511 1.00 0.00 N ATOM 849 CA GLY A 58 -3.662 12.884 -0.146 1.00 0.00 C ATOM 850 C GLY A 58 -4.409 12.040 0.891 1.00 0.00 C ATOM 851 O GLY A 58 -4.887 12.591 1.886 1.00 0.00 O ATOM 0 H GLY A 58 -5.151 12.661 -1.594 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -2.600 12.644 -0.100 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -3.763 13.938 0.115 1.00 0.00 H new ATOM 855 N PRO A 59 -4.468 10.705 0.744 1.00 0.00 N ATOM 856 CA PRO A 59 -5.012 9.810 1.759 1.00 0.00 C ATOM 857 C PRO A 59 -3.999 9.617 2.896 1.00 0.00 C ATOM 858 O PRO A 59 -3.587 8.504 3.216 1.00 0.00 O ATOM 859 CB PRO A 59 -5.300 8.511 1.010 1.00 0.00 C ATOM 860 CG PRO A 59 -4.151 8.472 0.010 1.00 0.00 C ATOM 861 CD PRO A 59 -4.019 9.937 -0.406 1.00 0.00 C ATOM 0 HA PRO A 59 -5.913 10.197 2.235 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -5.295 7.646 1.673 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.272 8.529 0.517 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.233 8.095 0.462 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.376 7.828 -0.840 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -2.988 10.181 -0.664 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -4.627 10.153 -1.285 1.00 0.00 H new ATOM 869 N THR A 60 -3.598 10.727 3.511 1.00 0.00 N ATOM 870 CA THR A 60 -2.834 10.731 4.751 1.00 0.00 C ATOM 871 C THR A 60 -3.791 10.387 5.895 1.00 0.00 C ATOM 872 O THR A 60 -3.458 9.620 6.796 1.00 0.00 O ATOM 873 CB THR A 60 -2.200 12.120 4.932 1.00 0.00 C ATOM 874 OG1 THR A 60 -1.354 12.411 3.829 1.00 0.00 O ATOM 875 CG2 THR A 60 -1.377 12.224 6.220 1.00 0.00 C ATOM 0 H THR A 60 -3.799 11.661 3.155 1.00 0.00 H new ATOM 0 HA THR A 60 -2.031 9.995 4.736 1.00 0.00 H new ATOM 0 HB THR A 60 -3.019 12.837 4.993 1.00 0.00 H new ATOM 0 HG1 THR A 60 -1.759 13.117 3.283 1.00 0.00 H new ATOM 0 HG21 THR A 60 -0.951 13.224 6.300 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.020 12.034 7.079 1.00 0.00 H new ATOM 0 HG23 THR A 60 -0.573 11.488 6.199 1.00 0.00 H new ATOM 883 N LYS A 61 -4.986 10.985 5.851 1.00 0.00 N ATOM 884 CA LYS A 61 -6.053 10.731 6.799 1.00 0.00 C ATOM 885 C LYS A 61 -6.534 9.276 6.675 1.00 0.00 C ATOM 886 O LYS A 61 -6.480 8.700 5.589 1.00 0.00 O ATOM 887 CB LYS A 61 -7.151 11.786 6.600 1.00 0.00 C ATOM 888 CG LYS A 61 -8.033 11.392 5.422 1.00 0.00 C ATOM 889 CD LYS A 61 -8.836 12.549 4.809 1.00 0.00 C ATOM 890 CE LYS A 61 -8.005 13.309 3.762 1.00 0.00 C ATOM 891 NZ LYS A 61 -8.822 14.283 3.007 1.00 0.00 N ATOM 0 H LYS A 61 -5.234 11.671 5.138 1.00 0.00 H new ATOM 0 HA LYS A 61 -5.706 10.831 7.827 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.753 11.874 7.504 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.702 12.763 6.420 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.406 10.952 4.647 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.728 10.618 5.748 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -9.743 12.160 4.345 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.149 13.235 5.596 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -7.186 13.830 4.258 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -7.557 12.597 3.069 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -8.223 14.773 2.312 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -9.589 13.784 2.513 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -9.229 14.978 3.665 1.00 0.00 H new ATOM 905 N CYS A 62 -7.019 8.695 7.776 1.00 0.00 N ATOM 906 CA CYS A 62 -7.498 7.316 7.823 1.00 0.00 C ATOM 907 C CYS A 62 -8.560 7.078 6.747 1.00 0.00 C ATOM 908 O CYS A 62 -8.473 6.123 5.971 1.00 0.00 O ATOM 909 CB CYS A 62 -8.023 6.995 9.209 1.00 0.00 C ATOM 910 SG CYS A 62 -6.820 7.313 10.547 1.00 0.00 S ATOM 0 H CYS A 62 -7.090 9.179 8.671 1.00 0.00 H new ATOM 0 HA CYS A 62 -6.667 6.643 7.614 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -8.921 7.585 9.393 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -8.319 5.946 9.241 1.00 0.00 H new ATOM 915 N GLY A 63 -9.540 7.986 6.683 1.00 0.00 N ATOM 916 CA GLY A 63 -10.526 8.036 5.615 1.00 0.00 C ATOM 917 C GLY A 63 -9.868 8.474 4.315 1.00 0.00 C ATOM 918 O GLY A 63 -10.018 9.616 3.880 1.00 0.00 O ATOM 0 H GLY A 63 -9.666 8.715 7.386 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.985 7.056 5.487 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.324 8.729 5.879 1.00 0.00 H new ATOM 922 N GLY A 64 -9.102 7.563 3.728 1.00 0.00 N ATOM 923 CA GLY A 64 -8.301 7.802 2.548 1.00 0.00 C ATOM 924 C GLY A 64 -7.804 6.460 2.031 1.00 0.00 C ATOM 925 O GLY A 64 -8.083 6.085 0.897 1.00 0.00 O ATOM 0 H GLY A 64 -9.023 6.608 4.077 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -8.891 8.309 1.784 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.460 8.453 2.785 1.00 0.00 H new ATOM 929 N CYS A 65 -7.065 5.739 2.877 1.00 0.00 N ATOM 930 CA CYS A 65 -6.516 4.435 2.527 1.00 0.00 C ATOM 931 C CYS A 65 -7.525 3.319 2.811 1.00 0.00 C ATOM 932 O CYS A 65 -7.659 2.393 2.014 1.00 0.00 O ATOM 933 CB CYS A 65 -5.224 4.232 3.262 1.00 0.00 C ATOM 934 SG CYS A 65 -4.446 2.691 2.698 1.00 0.00 S ATOM 0 H CYS A 65 -6.833 6.046 3.822 1.00 0.00 H new ATOM 0 HA CYS A 65 -6.312 4.399 1.457 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -4.556 5.075 3.086 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.406 4.189 4.336 1.00 0.00 H new ATOM 939 N HIS A 66 -8.252 3.425 3.931 1.00 0.00 N ATOM 940 CA HIS A 66 -9.378 2.549 4.234 1.00 0.00 C ATOM 941 C HIS A 66 -10.678 3.212 3.782 1.00 0.00 C ATOM 942 O HIS A 66 -10.829 4.431 3.897 1.00 0.00 O ATOM 943 CB HIS A 66 -9.450 2.267 5.737 1.00 0.00 C ATOM 944 CG HIS A 66 -8.321 1.417 6.253 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.304 0.041 6.291 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.213 1.876 6.909 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.198 -0.314 6.975 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.502 0.769 7.379 1.00 0.00 N ATOM 0 H HIS A 66 -8.071 4.125 4.651 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.238 1.607 3.704 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.453 3.215 6.275 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.395 1.772 5.959 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.994 -0.588 5.881 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -6.936 2.912 7.041 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.906 -1.335 7.174 1.00 0.00 H new ATOM 956 N ILE A 67 -11.631 2.402 3.312 1.00 0.00 N ATOM 957 CA ILE A 67 -12.959 2.870 2.939 1.00 0.00 C ATOM 958 C ILE A 67 -13.765 3.189 4.206 1.00 0.00 C ATOM 959 O ILE A 67 -14.599 2.399 4.645 1.00 0.00 O ATOM 960 CB ILE A 67 -13.656 1.848 2.016 1.00 0.00 C ATOM 961 CG1 ILE A 67 -12.776 1.422 0.823 1.00 0.00 C ATOM 962 CG2 ILE A 67 -14.993 2.406 1.502 1.00 0.00 C ATOM 963 CD1 ILE A 67 -12.252 2.579 -0.035 1.00 0.00 C ATOM 0 H ILE A 67 -11.497 1.399 3.181 1.00 0.00 H new ATOM 0 HA ILE A 67 -12.882 3.793 2.364 1.00 0.00 H new ATOM 0 HB ILE A 67 -13.837 0.959 2.621 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -11.926 0.855 1.201 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -13.351 0.749 0.188 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.469 1.671 0.853 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -15.647 2.621 2.347 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -14.813 3.323 0.941 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -11.644 2.183 -0.848 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.093 3.135 -0.449 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -11.645 3.243 0.581 1.00 0.00 H new ATOM 975 N LYS A 68 -13.484 4.355 4.790 1.00 0.00 N ATOM 976 CA LYS A 68 -14.383 5.022 5.723 1.00 0.00 C ATOM 977 C LYS A 68 -15.727 5.319 5.055 1.00 0.00 C ATOM 978 O LYS A 68 -15.742 5.440 3.809 1.00 0.00 O ATOM 979 CB LYS A 68 -13.745 6.338 6.187 1.00 0.00 C ATOM 980 CG LYS A 68 -12.918 6.156 7.466 1.00 0.00 C ATOM 981 CD LYS A 68 -13.837 6.364 8.677 1.00 0.00 C ATOM 982 CE LYS A 68 -13.058 6.274 9.994 1.00 0.00 C ATOM 983 NZ LYS A 68 -13.871 6.757 11.129 1.00 0.00 N ATOM 984 OXT LYS A 68 -16.702 5.473 5.821 1.00 0.00 O ATOM 0 H LYS A 68 -12.616 4.865 4.624 1.00 0.00 H new ATOM 0 HA LYS A 68 -14.553 4.367 6.577 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -13.107 6.730 5.395 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -14.526 7.078 6.363 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -12.477 5.160 7.493 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -12.095 6.870 7.489 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -14.321 7.338 8.605 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -14.628 5.614 8.668 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -12.757 5.242 10.172 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -12.144 6.864 9.920 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -13.319 6.685 12.007 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -14.137 7.749 10.968 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -14.731 6.177 11.212 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.922 -6.716 -4.496 1.00 0.00 FE HETATM 1000 CHA HEC A 69 4.699 -9.353 -2.237 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.570 -8.765 -6.760 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.718 -4.226 -6.875 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.703 -4.562 -2.091 1.00 0.00 C HETATM 1004 NA HEC A 69 5.528 -8.695 -4.496 1.00 0.00 N HETATM 1005 C1A HEC A 69 5.316 -9.580 -3.471 1.00 0.00 C HETATM 1006 C2A HEC A 69 5.860 -10.851 -3.880 1.00 0.00 C HETATM 1007 C3A HEC A 69 6.443 -10.675 -5.116 1.00 0.00 C HETATM 1008 C4A HEC A 69 6.192 -9.311 -5.525 1.00 0.00 C HETATM 1009 CMA HEC A 69 7.197 -11.733 -5.890 1.00 0.00 C HETATM 1010 CAA HEC A 69 5.762 -12.154 -3.114 1.00 0.00 C HETATM 1011 CBA HEC A 69 4.341 -12.729 -3.056 1.00 0.00 C HETATM 1012 CGA HEC A 69 3.679 -12.741 -4.427 1.00 0.00 C HETATM 1013 O1A HEC A 69 2.645 -12.049 -4.563 1.00 0.00 O HETATM 1014 O2A HEC A 69 4.219 -13.407 -5.331 1.00 0.00 O HETATM 1015 NB HEC A 69 5.563 -6.518 -6.464 1.00 0.00 N HETATM 1016 C1B HEC A 69 6.224 -7.475 -7.176 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.505 -6.923 -8.485 1.00 0.00 C HETATM 1018 C3B HEC A 69 5.917 -5.676 -8.543 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.358 -5.410 -7.238 1.00 0.00 C HETATM 1020 CMB HEC A 69 7.324 -7.578 -9.577 1.00 0.00 C HETATM 1021 CAB HEC A 69 5.871 -4.742 -9.742 1.00 0.00 C HETATM 1022 CBB HEC A 69 4.972 -5.242 -10.879 1.00 0.00 C HETATM 1023 NC HEC A 69 4.302 -4.771 -4.492 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.291 -3.955 -5.584 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.760 -2.684 -5.168 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.597 -2.740 -3.804 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.862 -4.096 -3.394 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.507 -1.482 -6.042 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.349 -1.568 -2.885 1.00 0.00 C HETATM 1030 CBC HEC A 69 1.882 -1.132 -2.849 1.00 0.00 C HETATM 1031 ND HEC A 69 4.339 -6.915 -2.493 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.885 -5.890 -1.723 1.00 0.00 C HETATM 1033 C2D HEC A 69 3.560 -6.438 -0.430 1.00 0.00 C HETATM 1034 C3D HEC A 69 3.754 -7.796 -0.499 1.00 0.00 C HETATM 1035 C4D HEC A 69 4.308 -8.090 -1.799 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.966 -5.713 0.751 1.00 0.00 C HETATM 1037 CAD HEC A 69 3.281 -8.781 0.540 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.810 -9.168 0.340 1.00 0.00 C HETATM 1039 CGD HEC A 69 1.030 -8.998 1.635 1.00 0.00 C HETATM 1040 O1D HEC A 69 1.331 -9.766 2.574 1.00 0.00 O HETATM 1041 O2D HEC A 69 0.183 -8.080 1.668 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.631 -4.904 1.053 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.996 -5.301 0.474 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 2.841 -6.409 1.580 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.443 -1.161 -6.499 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 2.793 -1.744 -6.823 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.101 -0.671 -5.437 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 8.337 -7.756 -9.215 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.866 -8.527 -9.856 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.360 -6.923 -10.447 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 8.051 -12.072 -5.305 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 6.537 -12.577 -6.091 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 7.547 -11.314 -6.833 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 1.368 -8.549 -0.441 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 1.743 -10.202 0.002 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 1.565 -0.839 -3.850 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.265 -1.960 -2.501 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 1.770 -0.286 -2.171 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.336 -6.206 -11.233 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 3.951 -5.351 -10.514 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 4.989 -4.524 -11.699 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 4.376 -13.744 -2.660 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 3.738 -12.138 -2.366 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.900 -9.677 0.498 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 3.410 -8.350 1.533 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 6.423 -12.888 -3.576 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 6.122 -11.996 -2.098 1.00 0.00 H new HETATM 0 HHD HEC A 69 3.421 -3.847 -1.318 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.544 -3.475 -7.645 1.00 0.00 H new HETATM 0 HHB HEC A 69 7.167 -9.380 -7.434 1.00 0.00 H new HETATM 0 HHA HEC A 69 4.515 -10.207 -1.585 1.00 0.00 H new HETATM 0 H2D HEC A 69 -0.389 -8.191 2.456 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.300 2.838 -2.582 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.654 4.386 -4.589 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.765 1.214 -0.812 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.129 1.481 -0.474 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.257 4.554 -4.254 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.349 2.852 -2.643 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.100 3.564 -3.540 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.487 3.295 -3.236 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.519 2.409 -2.178 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.151 2.107 -1.823 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.756 1.849 -1.516 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.685 3.926 -3.907 1.00 0.00 C HETATM 1086 CBA HEC A 70 -7.023 5.295 -3.308 1.00 0.00 C HETATM 1087 CGA HEC A 70 -8.204 5.964 -4.001 1.00 0.00 C HETATM 1088 O1A HEC A 70 -8.271 7.209 -3.914 1.00 0.00 O HETATM 1089 O2A HEC A 70 -9.019 5.222 -4.590 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.303 1.538 -0.980 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.427 0.992 -0.441 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.006 0.137 0.645 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.634 0.204 0.745 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.198 1.126 -0.277 1.00 0.00 C HETATM 1095 CMB HEC A 70 -2.922 -0.670 1.511 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.270 -0.624 1.656 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.142 -2.128 1.407 1.00 0.00 C HETATM 1098 NC HEC A 70 0.821 2.950 -2.424 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.563 2.319 -1.482 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.953 2.639 -1.697 1.00 0.00 C HETATM 1101 C3C HEC A 70 2.991 3.556 -2.729 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.631 3.716 -3.203 1.00 0.00 C HETATM 1103 CMC HEC A 70 4.104 2.070 -0.883 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.174 4.351 -3.260 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.562 3.730 -3.124 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.209 4.200 -4.157 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.060 4.724 -4.682 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.440 5.551 -5.799 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.796 5.413 -5.966 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.299 4.645 -4.849 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.486 6.380 -6.657 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.563 5.850 -7.189 1.00 0.00 C HETATM 1113 CBD HEC A 70 -2.804 7.361 -7.253 1.00 0.00 C HETATM 1114 CGD HEC A 70 -4.278 7.704 -7.135 1.00 0.00 C HETATM 1115 O1D HEC A 70 -4.956 7.049 -6.316 1.00 0.00 O HETATM 1116 O2D HEC A 70 -4.689 8.647 -7.844 1.00 0.00 O HETATM 0 HMD3 HEC A 70 1.000 7.113 -6.035 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 1.220 5.730 -7.133 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -0.093 6.896 -7.423 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 3.978 2.342 0.165 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.114 0.984 -0.977 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 5.046 2.475 -1.253 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.617 -0.005 2.024 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.481 -1.373 0.894 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.336 -1.220 2.247 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.352 2.666 -1.109 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.346 1.301 -2.251 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.464 1.176 -0.710 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -2.252 7.851 -6.451 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -2.414 7.751 -8.193 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.782 3.558 -2.070 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.590 2.781 -3.660 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.306 4.407 -3.544 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.887 -2.440 1.586 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.415 -2.351 0.375 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.807 -2.666 2.082 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -7.248 5.178 -2.248 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -6.150 5.944 -3.379 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -2.018 5.539 -8.080 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -3.524 5.336 -7.208 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -6.487 4.036 -4.973 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -7.546 3.265 -3.809 1.00 0.00 H new HETATM 0 HHD HEC A 70 2.040 5.109 -4.771 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.874 1.073 0.209 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.544 0.663 -0.286 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.400 4.847 -5.236 1.00 0.00 H new HETATM 0 H2D HEC A 70 -5.572 8.424 -8.206 1.00 0.00 H new HETATM 0 H2A HEC A 70 -9.734 5.767 -4.981 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.876 0.841 8.507 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -5.096 -2.569 9.103 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.691 1.523 11.361 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.441 4.249 7.966 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.205 0.228 5.491 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.755 -0.316 9.960 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.697 -1.686 10.018 1.00 0.00 C HETATM 1156 C2A HEC A 71 -6.411 -2.084 11.213 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.724 -0.936 11.905 1.00 0.00 C HETATM 1158 C4A HEC A 71 -6.426 0.184 11.044 1.00 0.00 C HETATM 1159 CMA HEC A 71 -7.131 -0.887 13.360 1.00 0.00 C HETATM 1160 CAA HEC A 71 -6.762 -3.487 11.663 1.00 0.00 C HETATM 1161 CBA HEC A 71 -8.108 -3.993 11.125 1.00 0.00 C HETATM 1162 CGA HEC A 71 -9.292 -3.114 11.519 1.00 0.00 C HETATM 1163 O1A HEC A 71 -9.887 -2.518 10.597 1.00 0.00 O HETATM 1164 O2A HEC A 71 -9.601 -3.054 12.728 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.514 2.575 9.449 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.247 2.611 10.598 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.446 4.006 10.939 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.772 4.762 10.002 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.202 3.843 9.054 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.254 4.546 12.095 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.434 6.244 10.060 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.149 6.489 10.856 1.00 0.00 C HETATM 1173 NC HEC A 71 -3.953 2.030 7.018 1.00 0.00 N HETATM 1174 C1C HEC A 71 -3.914 3.387 7.031 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.198 3.830 5.863 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.037 2.722 5.062 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.374 1.565 5.873 1.00 0.00 C HETATM 1178 CMC HEC A 71 -2.783 5.260 5.571 1.00 0.00 C HETATM 1179 CAC HEC A 71 -2.839 2.716 3.555 1.00 0.00 C HETATM 1180 CBC HEC A 71 -1.949 3.822 2.970 1.00 0.00 C HETATM 1181 ND HEC A 71 -4.193 -0.866 7.516 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.554 -0.864 6.302 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.301 -2.243 5.960 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.792 -3.030 6.978 1.00 0.00 C HETATM 1185 C4D HEC A 71 -4.397 -2.149 7.955 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.639 -2.746 4.700 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.821 -4.541 6.958 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.696 -5.064 5.821 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.958 -6.551 5.947 1.00 0.00 C HETATM 1190 O1D HEC A 71 -6.153 -6.903 6.018 1.00 0.00 O HETATM 1191 O2D HEC A 71 -3.957 -7.296 5.962 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.220 -2.430 3.833 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.631 -2.337 4.630 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.588 -3.834 4.726 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -3.669 5.893 5.522 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -2.125 5.617 6.363 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -2.256 5.299 4.617 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.290 4.220 11.999 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.842 4.173 13.033 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.215 5.635 12.089 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -8.036 -1.477 13.505 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -6.330 -1.295 13.976 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -7.321 0.146 13.650 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -5.645 -4.527 5.817 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -4.211 -4.861 4.866 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -2.376 4.796 3.207 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -0.950 3.750 3.399 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -1.889 3.706 1.888 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.276 6.122 11.874 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.321 5.962 10.381 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -3.934 7.557 10.880 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -8.056 -4.053 10.038 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -8.279 -5.005 11.492 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.807 -4.925 6.846 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -4.199 -4.912 7.911 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -5.974 -4.169 11.343 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -6.784 -3.514 12.752 1.00 0.00 H new HETATM 0 HHD HEC A 71 -2.779 0.024 4.509 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.249 5.315 7.845 1.00 0.00 H new HETATM 0 HHB HEC A 71 -7.278 1.731 12.255 1.00 0.00 H new HETATM 0 HHA HEC A 71 -5.176 -3.639 9.293 1.00 0.00 H new HETATM 0 H2D HEC A 71 -4.217 -8.187 6.277 1.00 0.00 H new HETATM 0 H2A HEC A 71 -10.209 -2.299 12.873 1.00 0.00 H new