USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=23 USER MOD reduce.3.24.130724 removed 588 hydrogens (96 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 17 HIS HE2 : A 17 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 45 HIS HE2 : A 45 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 53 HIS HE2 : A 53 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 66 HIS HE2 : A 66 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 69 HEC HAC : A 69 HEC CAC : A 29 CYS SG :(H bumps) USER MOD NoAdj-H: A 69 HEC HAB : A 69 HEC CAB : A 26 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAC : A 70 HEC CAC : A 52 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAB : A 70 HEC CAB : A 49 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAC : A 71 HEC CAC : A 65 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAB : A 71 HEC CAB : A 62 CYS SG :(H bumps) USER MOD Set 1.1: A 23 LYS NZ :NH3+ 159:sc= 0.521 (180deg=-0.866!) USER MOD Set 1.2: A 57 ASN : amide:sc= 0.562 X(o=2.5,f=2.1) USER MOD Set 1.3: A 70 HEC O2D : rot 44:sc= 1.39 USER MOD Single : A 1 ALA N :NH3+ 148:sc= 0.356 (180deg=0.022) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0 USER MOD Single : A 6 TYR OH : rot -153:sc= 1.26 USER MOD Single : A 8 ASN : amide:sc= 0.282 K(o=0.28,f=-0.77) USER MOD Single : A 9 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc=-0.00271 X(o=-0.0027,f=0) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -171:sc= 1.16 (180deg=1.08) USER MOD Single : A 33 THR OG1 : rot 180:sc= 0 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 177:sc= 1.1 (180deg=1.01) 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+ 135:sc= 0.608 (180deg=-4.19!) USER MOD Single : A 50 LYS NZ :NH3+ -160:sc= -0.624 (180deg=-1.22) USER MOD Single : A 51 THR OG1 : rot 176:sc= 1.16 USER MOD Single : A 54 LYS NZ :NH3+ 150:sc= 1.22 (180deg=-1.13) USER MOD Single : A 55 SER OG : rot -44:sc= 0.769 USER MOD Single : A 56 ASN : amide:sc= -0.568 X(o=-0.57,f=-0.66) USER MOD Single : A 60 THR OG1 : rot 180:sc= 0 USER MOD Single : A 61 LYS NZ :NH3+ -156:sc= 1.26 (180deg=1.14) USER MOD Single : A 68 LYS NZ :NH3+ -177:sc= 0.748 (180deg=0.742) USER MOD Single : A 69 HEC O2A : rot 180:sc= 0 USER MOD Single : A 69 HEC O2D : rot 179:sc= 0 USER MOD Single : A 70 HEC O2A : rot 168:sc= 0 USER MOD Single : A 71 HEC O2A : rot -50:sc= 0.938 USER MOD Single : A 71 HEC O2D : rot 168:sc= -0.0136 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -1.673 -11.338 -7.344 1.00 0.00 N ATOM 2 CA ALA A 1 -2.873 -10.723 -7.934 1.00 0.00 C ATOM 3 C ALA A 1 -2.365 -9.448 -8.576 1.00 0.00 C ATOM 4 O ALA A 1 -1.369 -8.963 -8.039 1.00 0.00 O ATOM 5 CB ALA A 1 -3.631 -11.641 -8.895 1.00 0.00 C ATOM 0 H1 ALA A 1 -1.937 -11.859 -6.484 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.247 -11.994 -8.029 1.00 0.00 H new ATOM 0 H3 ALA A 1 -0.986 -10.596 -7.102 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.632 -10.519 -7.179 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -4.502 -11.117 -9.288 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -2.976 -11.926 -9.719 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -3.955 -12.536 -8.364 1.00 0.00 H new ATOM 13 N ASP A 2 -2.971 -8.976 -9.667 1.00 0.00 N ATOM 14 CA ASP A 2 -2.810 -7.652 -10.256 1.00 0.00 C ATOM 15 C ASP A 2 -3.491 -6.617 -9.361 1.00 0.00 C ATOM 16 O ASP A 2 -3.030 -5.487 -9.222 1.00 0.00 O ATOM 17 CB ASP A 2 -3.495 -7.651 -11.630 1.00 0.00 C ATOM 18 CG ASP A 2 -2.869 -8.646 -12.594 1.00 0.00 C ATOM 19 OD1 ASP A 2 -2.936 -9.850 -12.263 1.00 0.00 O ATOM 20 OD2 ASP A 2 -2.345 -8.183 -13.630 1.00 0.00 O ATOM 0 H ASP A 2 -3.630 -9.549 -10.195 1.00 0.00 H new ATOM 0 HA ASP A 2 -1.752 -7.409 -10.356 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.552 -7.887 -11.505 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -3.440 -6.651 -12.059 1.00 0.00 H new ATOM 25 N VAL A 3 -4.595 -7.036 -8.751 1.00 0.00 N ATOM 26 CA VAL A 3 -5.332 -6.331 -7.716 1.00 0.00 C ATOM 27 C VAL A 3 -5.513 -7.339 -6.580 1.00 0.00 C ATOM 28 O VAL A 3 -5.558 -8.545 -6.836 1.00 0.00 O ATOM 29 CB VAL A 3 -6.675 -5.814 -8.268 1.00 0.00 C ATOM 30 CG1 VAL A 3 -7.429 -4.979 -7.222 1.00 0.00 C ATOM 31 CG2 VAL A 3 -6.463 -4.940 -9.513 1.00 0.00 C ATOM 0 H VAL A 3 -5.023 -7.933 -8.983 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.805 -5.447 -7.358 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.263 -6.695 -8.527 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.371 -4.631 -7.645 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -7.630 -5.592 -6.343 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.821 -4.121 -6.934 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -7.428 -4.590 -9.880 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -5.840 -4.084 -9.255 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -5.970 -5.526 -10.289 1.00 0.00 H new ATOM 41 N VAL A 4 -5.548 -6.857 -5.338 1.00 0.00 N ATOM 42 CA VAL A 4 -5.731 -7.635 -4.117 1.00 0.00 C ATOM 43 C VAL A 4 -6.636 -6.806 -3.186 1.00 0.00 C ATOM 44 O VAL A 4 -6.821 -5.614 -3.416 1.00 0.00 O ATOM 45 CB VAL A 4 -4.337 -7.960 -3.522 1.00 0.00 C ATOM 46 CG1 VAL A 4 -4.385 -8.526 -2.096 1.00 0.00 C ATOM 47 CG2 VAL A 4 -3.574 -8.955 -4.409 1.00 0.00 C ATOM 0 H VAL A 4 -5.444 -5.860 -5.149 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.218 -8.595 -4.286 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.821 -7.001 -3.484 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.371 -8.728 -1.750 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -4.857 -7.801 -1.433 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -4.961 -9.451 -2.091 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.600 -9.164 -3.967 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.143 -9.881 -4.489 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.437 -8.527 -5.402 1.00 0.00 H new ATOM 57 N THR A 5 -7.201 -7.409 -2.139 1.00 0.00 N ATOM 58 CA THR A 5 -8.028 -6.717 -1.156 1.00 0.00 C ATOM 59 C THR A 5 -7.690 -7.306 0.213 1.00 0.00 C ATOM 60 O THR A 5 -7.431 -8.505 0.306 1.00 0.00 O ATOM 61 CB THR A 5 -9.513 -6.925 -1.498 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.751 -6.555 -2.842 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.436 -6.091 -0.603 1.00 0.00 C ATOM 0 H THR A 5 -7.094 -8.406 -1.950 1.00 0.00 H new ATOM 0 HA THR A 5 -7.836 -5.644 -1.156 1.00 0.00 H new ATOM 0 HB THR A 5 -9.732 -7.981 -1.336 1.00 0.00 H new ATOM 0 HG1 THR A 5 -10.698 -6.691 -3.056 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.474 -6.271 -0.882 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.286 -6.374 0.439 1.00 0.00 H new ATOM 0 HG23 THR A 5 -10.205 -5.033 -0.728 1.00 0.00 H new ATOM 71 N TYR A 6 -7.694 -6.473 1.255 1.00 0.00 N ATOM 72 CA TYR A 6 -7.571 -6.873 2.647 1.00 0.00 C ATOM 73 C TYR A 6 -8.761 -6.274 3.395 1.00 0.00 C ATOM 74 O TYR A 6 -8.846 -5.054 3.530 1.00 0.00 O ATOM 75 CB TYR A 6 -6.239 -6.364 3.220 1.00 0.00 C ATOM 76 CG TYR A 6 -5.120 -7.386 3.202 1.00 0.00 C ATOM 77 CD1 TYR A 6 -4.976 -8.269 4.287 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.208 -7.442 2.130 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.913 -9.186 4.313 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.125 -8.340 2.173 1.00 0.00 C ATOM 81 CZ TYR A 6 -2.976 -9.210 3.268 1.00 0.00 C ATOM 82 OH TYR A 6 -1.939 -10.090 3.332 1.00 0.00 O ATOM 0 H TYR A 6 -7.787 -5.464 1.142 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.575 -7.958 2.750 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.924 -5.488 2.653 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.400 -6.037 4.247 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.684 -8.242 5.102 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.340 -6.796 1.275 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -3.816 -9.875 5.139 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.408 -8.361 1.365 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.178 -9.737 2.825 1.00 0.00 H new ATOM 92 N GLU A 7 -9.689 -7.114 3.857 1.00 0.00 N ATOM 93 CA GLU A 7 -10.815 -6.693 4.677 1.00 0.00 C ATOM 94 C GLU A 7 -10.361 -6.597 6.136 1.00 0.00 C ATOM 95 O GLU A 7 -9.653 -7.482 6.610 1.00 0.00 O ATOM 96 CB GLU A 7 -11.979 -7.670 4.497 1.00 0.00 C ATOM 97 CG GLU A 7 -12.403 -7.745 3.023 1.00 0.00 C ATOM 98 CD GLU A 7 -13.703 -8.520 2.870 1.00 0.00 C ATOM 99 OE1 GLU A 7 -14.728 -7.986 3.344 1.00 0.00 O ATOM 100 OE2 GLU A 7 -13.642 -9.626 2.294 1.00 0.00 O ATOM 0 H GLU A 7 -9.675 -8.116 3.667 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.167 -5.709 4.368 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.687 -8.660 4.847 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.824 -7.353 5.108 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.526 -6.738 2.624 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.618 -8.225 2.439 1.00 0.00 H new ATOM 107 N ASN A 8 -10.729 -5.518 6.839 1.00 0.00 N ATOM 108 CA ASN A 8 -10.243 -5.227 8.188 1.00 0.00 C ATOM 109 C ASN A 8 -11.366 -4.549 8.964 1.00 0.00 C ATOM 110 O ASN A 8 -12.247 -3.931 8.364 1.00 0.00 O ATOM 111 CB ASN A 8 -8.983 -4.335 8.186 1.00 0.00 C ATOM 112 CG ASN A 8 -8.137 -4.469 6.927 1.00 0.00 C ATOM 113 OD1 ASN A 8 -7.185 -5.238 6.870 1.00 0.00 O ATOM 114 ND2 ASN A 8 -8.512 -3.733 5.889 1.00 0.00 N ATOM 0 H ASN A 8 -11.379 -4.818 6.481 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.955 -6.166 8.660 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.286 -3.294 8.300 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.371 -4.585 9.052 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -8.003 -3.797 5.008 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -9.310 -3.103 5.972 1.00 0.00 H new ATOM 121 N LYS A 9 -11.338 -4.651 10.294 1.00 0.00 N ATOM 122 CA LYS A 9 -12.387 -4.127 11.159 1.00 0.00 C ATOM 123 C LYS A 9 -12.516 -2.613 11.005 1.00 0.00 C ATOM 124 O LYS A 9 -13.621 -2.079 11.035 1.00 0.00 O ATOM 125 CB LYS A 9 -12.099 -4.493 12.618 1.00 0.00 C ATOM 126 CG LYS A 9 -12.225 -6.005 12.855 1.00 0.00 C ATOM 127 CD LYS A 9 -11.735 -6.406 14.254 1.00 0.00 C ATOM 128 CE LYS A 9 -12.549 -5.738 15.373 1.00 0.00 C ATOM 129 NZ LYS A 9 -12.130 -6.198 16.713 1.00 0.00 N ATOM 0 H LYS A 9 -10.578 -5.104 10.802 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.334 -4.578 10.862 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -11.095 -4.164 12.885 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -12.792 -3.962 13.271 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -13.266 -6.306 12.734 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -11.648 -6.540 12.101 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.796 -7.489 14.361 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -10.685 -6.134 14.360 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.434 -4.656 15.309 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -13.608 -5.955 15.230 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -12.704 -5.723 17.438 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -12.264 -7.227 16.784 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -11.126 -5.968 16.861 1.00 0.00 H new ATOM 143 N LYS A 10 -11.387 -1.921 10.838 1.00 0.00 N ATOM 144 CA LYS A 10 -11.361 -0.484 10.616 1.00 0.00 C ATOM 145 C LYS A 10 -11.779 -0.084 9.199 1.00 0.00 C ATOM 146 O LYS A 10 -11.739 1.106 8.900 1.00 0.00 O ATOM 147 CB LYS A 10 -9.960 0.049 10.942 1.00 0.00 C ATOM 148 CG LYS A 10 -9.638 -0.046 12.439 1.00 0.00 C ATOM 149 CD LYS A 10 -10.580 0.739 13.366 1.00 0.00 C ATOM 150 CE LYS A 10 -10.722 2.210 12.939 1.00 0.00 C ATOM 151 NZ LYS A 10 -11.570 2.983 13.869 1.00 0.00 N ATOM 0 H LYS A 10 -10.462 -2.350 10.854 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.099 -0.034 11.281 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.218 -0.514 10.376 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -9.885 1.088 10.621 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -9.659 -1.096 12.732 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -8.620 0.309 12.598 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.562 0.266 13.368 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -10.203 0.694 14.388 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -9.734 2.668 12.885 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -11.149 2.256 11.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.637 3.968 13.541 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -12.521 2.564 13.902 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.150 2.963 14.820 1.00 0.00 H new ATOM 165 N GLY A 11 -12.156 -1.041 8.345 1.00 0.00 N ATOM 166 CA GLY A 11 -12.599 -0.796 6.984 1.00 0.00 C ATOM 167 C GLY A 11 -11.708 -1.572 6.022 1.00 0.00 C ATOM 168 O GLY A 11 -10.535 -1.826 6.318 1.00 0.00 O ATOM 0 H GLY A 11 -12.159 -2.030 8.595 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.638 -1.104 6.866 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.555 0.270 6.760 1.00 0.00 H new ATOM 172 N ASN A 12 -12.261 -1.986 4.882 1.00 0.00 N ATOM 173 CA ASN A 12 -11.531 -2.794 3.912 1.00 0.00 C ATOM 174 C ASN A 12 -10.602 -1.902 3.098 1.00 0.00 C ATOM 175 O ASN A 12 -10.960 -0.762 2.819 1.00 0.00 O ATOM 176 CB ASN A 12 -12.485 -3.582 3.005 1.00 0.00 C ATOM 177 CG ASN A 12 -13.208 -2.694 1.995 1.00 0.00 C ATOM 178 OD1 ASN A 12 -14.262 -2.144 2.294 1.00 0.00 O ATOM 179 ND2 ASN A 12 -12.662 -2.558 0.789 1.00 0.00 N ATOM 0 H ASN A 12 -13.220 -1.772 4.609 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.931 -3.527 4.451 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -11.922 -4.348 2.471 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -13.221 -4.098 3.621 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -13.122 -1.983 0.083 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -11.784 -3.029 0.571 1.00 0.00 H new ATOM 186 N VAL A 13 -9.429 -2.420 2.724 1.00 0.00 N ATOM 187 CA VAL A 13 -8.467 -1.734 1.877 1.00 0.00 C ATOM 188 C VAL A 13 -8.303 -2.534 0.585 1.00 0.00 C ATOM 189 O VAL A 13 -8.109 -3.749 0.625 1.00 0.00 O ATOM 190 CB VAL A 13 -7.120 -1.518 2.602 1.00 0.00 C ATOM 191 CG1 VAL A 13 -7.303 -0.868 3.974 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.311 -2.792 2.839 1.00 0.00 C ATOM 0 H VAL A 13 -9.121 -3.349 3.011 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.837 -0.737 1.636 1.00 0.00 H new ATOM 0 HB VAL A 13 -6.575 -0.871 1.914 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -6.330 -0.736 4.447 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.784 0.103 3.855 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -7.926 -1.507 4.599 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.383 -2.543 3.353 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -6.891 -3.483 3.451 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.082 -3.261 1.882 1.00 0.00 H new ATOM 202 N THR A 14 -8.382 -1.862 -0.561 1.00 0.00 N ATOM 203 CA THR A 14 -7.915 -2.396 -1.826 1.00 0.00 C ATOM 204 C THR A 14 -6.393 -2.247 -1.866 1.00 0.00 C ATOM 205 O THR A 14 -5.845 -1.240 -1.416 1.00 0.00 O ATOM 206 CB THR A 14 -8.606 -1.656 -2.981 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.003 -1.692 -2.764 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.297 -2.290 -4.341 1.00 0.00 C ATOM 0 H THR A 14 -8.776 -0.924 -0.632 1.00 0.00 H new ATOM 0 HA THR A 14 -8.164 -3.452 -1.931 1.00 0.00 H new ATOM 0 HB THR A 14 -8.232 -0.632 -3.001 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.459 -1.222 -3.493 1.00 0.00 H new ATOM 0 HG21 THR A 14 -8.807 -1.733 -5.127 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.222 -2.265 -4.518 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.642 -3.324 -4.347 1.00 0.00 H new ATOM 216 N PHE A 15 -5.717 -3.269 -2.382 1.00 0.00 N ATOM 217 CA PHE A 15 -4.319 -3.247 -2.770 1.00 0.00 C ATOM 218 C PHE A 15 -4.333 -3.290 -4.290 1.00 0.00 C ATOM 219 O PHE A 15 -5.014 -4.140 -4.858 1.00 0.00 O ATOM 220 CB PHE A 15 -3.616 -4.521 -2.281 1.00 0.00 C ATOM 221 CG PHE A 15 -3.001 -4.514 -0.899 1.00 0.00 C ATOM 222 CD1 PHE A 15 -3.701 -3.974 0.193 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.821 -5.249 -0.673 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.195 -4.123 1.495 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.326 -5.410 0.630 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.003 -4.830 1.714 1.00 0.00 C ATOM 0 H PHE A 15 -6.154 -4.176 -2.547 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.807 -2.378 -2.358 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.339 -5.336 -2.319 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.828 -4.761 -2.995 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.628 -3.444 0.031 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -1.295 -5.691 -1.506 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.726 -3.692 2.331 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.424 -5.980 0.799 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.607 -4.928 2.714 1.00 0.00 H new ATOM 236 N ASP A 16 -3.532 -2.461 -4.949 1.00 0.00 N ATOM 237 CA ASP A 16 -3.266 -2.656 -6.359 1.00 0.00 C ATOM 238 C ASP A 16 -1.841 -3.158 -6.419 1.00 0.00 C ATOM 239 O ASP A 16 -1.010 -2.732 -5.619 1.00 0.00 O ATOM 240 CB ASP A 16 -3.502 -1.376 -7.157 1.00 0.00 C ATOM 241 CG ASP A 16 -4.988 -1.066 -7.220 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.638 -1.629 -8.126 1.00 0.00 O ATOM 243 OD2 ASP A 16 -5.441 -0.301 -6.343 1.00 0.00 O ATOM 0 H ASP A 16 -3.063 -1.658 -4.531 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.943 -3.375 -6.820 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.969 -0.546 -6.694 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.103 -1.488 -8.165 1.00 0.00 H new ATOM 248 N HIS A 17 -1.568 -4.091 -7.316 1.00 0.00 N ATOM 249 CA HIS A 17 -0.244 -4.649 -7.481 1.00 0.00 C ATOM 250 C HIS A 17 0.238 -4.195 -8.849 1.00 0.00 C ATOM 251 O HIS A 17 1.183 -3.414 -8.952 1.00 0.00 O ATOM 252 CB HIS A 17 -0.328 -6.172 -7.300 1.00 0.00 C ATOM 253 CG HIS A 17 0.981 -6.834 -6.969 1.00 0.00 C ATOM 254 ND1 HIS A 17 1.521 -7.931 -7.599 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.879 -6.411 -6.029 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.745 -8.129 -7.078 1.00 0.00 C ATOM 257 NE2 HIS A 17 3.018 -7.212 -6.132 1.00 0.00 N ATOM 0 H HIS A 17 -2.264 -4.482 -7.951 1.00 0.00 H new ATOM 0 HA HIS A 17 0.480 -4.309 -6.740 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.043 -6.392 -6.507 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.722 -6.613 -8.216 1.00 0.00 H new ATOM 0 HD1 HIS A 17 1.076 -8.491 -8.326 1.00 0.00 H new ATOM 0 HD2 HIS A 17 1.733 -5.601 -5.330 1.00 0.00 H new ATOM 0 HE1 HIS A 17 3.418 -8.918 -7.379 1.00 0.00 H new ATOM 265 N LYS A 18 -0.493 -4.595 -9.891 1.00 0.00 N ATOM 266 CA LYS A 18 -0.234 -4.123 -11.239 1.00 0.00 C ATOM 267 C LYS A 18 -0.566 -2.636 -11.302 1.00 0.00 C ATOM 268 O LYS A 18 0.291 -1.833 -11.652 1.00 0.00 O ATOM 269 CB LYS A 18 -1.032 -4.936 -12.265 1.00 0.00 C ATOM 270 CG LYS A 18 -0.729 -4.484 -13.703 1.00 0.00 C ATOM 271 CD LYS A 18 -1.304 -5.507 -14.693 1.00 0.00 C ATOM 272 CE LYS A 18 -1.085 -5.114 -16.161 1.00 0.00 C ATOM 273 NZ LYS A 18 -1.856 -3.915 -16.547 1.00 0.00 N ATOM 0 H LYS A 18 -1.272 -5.249 -9.819 1.00 0.00 H new ATOM 0 HA LYS A 18 0.818 -4.260 -11.489 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -0.793 -5.994 -12.157 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.098 -4.828 -12.066 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.163 -3.501 -13.886 1.00 0.00 H new ATOM 0 HG3 LYS A 18 0.347 -4.388 -13.846 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -0.844 -6.478 -14.511 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -2.372 -5.621 -14.509 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -0.024 -4.930 -16.330 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.370 -5.947 -16.803 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -1.796 -3.780 -17.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.851 -4.039 -16.272 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -1.465 -3.081 -16.065 1.00 0.00 H new ATOM 287 N ALA A 19 -1.802 -2.272 -10.948 1.00 0.00 N ATOM 288 CA ALA A 19 -2.280 -0.899 -11.064 1.00 0.00 C ATOM 289 C ALA A 19 -1.382 0.090 -10.310 1.00 0.00 C ATOM 290 O ALA A 19 -1.132 1.184 -10.811 1.00 0.00 O ATOM 291 CB ALA A 19 -3.759 -0.796 -10.664 1.00 0.00 C ATOM 0 H ALA A 19 -2.494 -2.921 -10.575 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.217 -0.609 -12.113 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.091 0.238 -10.759 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.358 -1.431 -11.317 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.880 -1.122 -9.631 1.00 0.00 H new ATOM 297 N HIS A 20 -0.843 -0.293 -9.143 1.00 0.00 N ATOM 298 CA HIS A 20 0.186 0.536 -8.517 1.00 0.00 C ATOM 299 C HIS A 20 1.452 0.493 -9.395 1.00 0.00 C ATOM 300 O HIS A 20 1.976 1.540 -9.786 1.00 0.00 O ATOM 301 CB HIS A 20 0.492 0.100 -7.072 1.00 0.00 C ATOM 302 CG HIS A 20 -0.352 0.678 -5.949 1.00 0.00 C ATOM 303 ND1 HIS A 20 -1.169 -0.066 -5.138 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.136 1.861 -5.285 1.00 0.00 C ATOM 305 CE1 HIS A 20 -1.484 0.653 -4.052 1.00 0.00 C ATOM 306 NE2 HIS A 20 -0.863 1.838 -4.080 1.00 0.00 N ATOM 0 H HIS A 20 -1.093 -1.140 -8.633 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.183 1.559 -8.448 1.00 0.00 H new ATOM 0 HB2 HIS A 20 0.405 -0.986 -7.027 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.534 0.345 -6.865 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -1.487 -1.016 -5.331 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.487 2.673 -5.630 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -2.146 0.323 -3.265 1.00 0.00 H new ATOM 314 N ALA A 21 1.961 -0.710 -9.700 1.00 0.00 N ATOM 315 CA ALA A 21 3.176 -0.899 -10.492 1.00 0.00 C ATOM 316 C ALA A 21 3.242 -0.024 -11.745 1.00 0.00 C ATOM 317 O ALA A 21 4.323 0.468 -12.054 1.00 0.00 O ATOM 318 CB ALA A 21 3.392 -2.366 -10.863 1.00 0.00 C ATOM 0 H ALA A 21 1.533 -1.585 -9.398 1.00 0.00 H new ATOM 0 HA ALA A 21 3.987 -0.575 -9.839 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.305 -2.462 -11.451 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.481 -2.962 -9.955 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.544 -2.722 -11.449 1.00 0.00 H new ATOM 324 N GLU A 22 2.131 0.183 -12.458 1.00 0.00 N ATOM 325 CA GLU A 22 2.128 1.020 -13.657 1.00 0.00 C ATOM 326 C GLU A 22 2.716 2.413 -13.402 1.00 0.00 C ATOM 327 O GLU A 22 3.356 2.976 -14.287 1.00 0.00 O ATOM 328 CB GLU A 22 0.727 1.123 -14.273 1.00 0.00 C ATOM 329 CG GLU A 22 0.094 -0.265 -14.413 1.00 0.00 C ATOM 330 CD GLU A 22 -1.004 -0.353 -15.460 1.00 0.00 C ATOM 331 OE1 GLU A 22 -1.443 0.705 -15.954 1.00 0.00 O ATOM 332 OE2 GLU A 22 -1.390 -1.509 -15.748 1.00 0.00 O ATOM 0 H GLU A 22 1.223 -0.218 -12.224 1.00 0.00 H new ATOM 0 HA GLU A 22 2.778 0.523 -14.377 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.095 1.755 -13.649 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.788 1.601 -15.251 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.875 -0.983 -14.662 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.317 -0.562 -13.448 1.00 0.00 H new ATOM 339 N LYS A 23 2.506 2.968 -12.203 1.00 0.00 N ATOM 340 CA LYS A 23 3.152 4.207 -11.791 1.00 0.00 C ATOM 341 C LYS A 23 4.475 3.899 -11.078 1.00 0.00 C ATOM 342 O LYS A 23 5.491 4.524 -11.367 1.00 0.00 O ATOM 343 CB LYS A 23 2.184 5.052 -10.944 1.00 0.00 C ATOM 344 CG LYS A 23 1.093 5.650 -11.849 1.00 0.00 C ATOM 345 CD LYS A 23 0.116 6.565 -11.093 1.00 0.00 C ATOM 346 CE LYS A 23 -0.677 7.412 -12.104 1.00 0.00 C ATOM 347 NZ LYS A 23 -1.812 8.135 -11.493 1.00 0.00 N ATOM 0 H LYS A 23 1.886 2.569 -11.498 1.00 0.00 H new ATOM 0 HA LYS A 23 3.403 4.807 -12.666 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.730 4.435 -10.169 1.00 0.00 H new ATOM 0 HB3 LYS A 23 2.729 5.849 -10.438 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.565 6.217 -12.651 1.00 0.00 H new ATOM 0 HG3 LYS A 23 0.534 4.840 -12.318 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -0.566 5.967 -10.489 1.00 0.00 H new ATOM 0 HD3 LYS A 23 0.663 7.213 -10.409 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -0.005 8.132 -12.571 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -1.051 6.764 -12.897 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -2.081 8.935 -12.100 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.621 7.489 -11.392 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -1.534 8.490 -10.556 1.00 0.00 H new ATOM 361 N LEU A 24 4.467 2.962 -10.127 1.00 0.00 N ATOM 362 CA LEU A 24 5.592 2.709 -9.247 1.00 0.00 C ATOM 363 C LEU A 24 6.811 2.062 -9.905 1.00 0.00 C ATOM 364 O LEU A 24 7.930 2.526 -9.707 1.00 0.00 O ATOM 365 CB LEU A 24 5.108 1.813 -8.111 1.00 0.00 C ATOM 366 CG LEU A 24 4.416 2.642 -7.027 1.00 0.00 C ATOM 367 CD1 LEU A 24 3.006 3.132 -7.352 1.00 0.00 C ATOM 368 CD2 LEU A 24 4.303 1.779 -5.779 1.00 0.00 C ATOM 0 H LEU A 24 3.666 2.355 -9.951 1.00 0.00 H new ATOM 0 HA LEU A 24 5.937 3.685 -8.906 1.00 0.00 H new ATOM 0 HB2 LEU A 24 4.418 1.065 -8.500 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.952 1.274 -7.681 1.00 0.00 H new ATOM 0 HG LEU A 24 5.032 3.534 -6.913 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.618 3.707 -6.511 1.00 0.00 H new ATOM 0 HD12 LEU A 24 3.036 3.763 -8.240 1.00 0.00 H new ATOM 0 HD13 LEU A 24 2.357 2.276 -7.537 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.812 2.346 -4.988 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.717 0.888 -6.004 1.00 0.00 H new ATOM 0 HD23 LEU A 24 5.299 1.484 -5.449 1.00 0.00 H new ATOM 380 N GLY A 25 6.617 0.937 -10.594 1.00 0.00 N ATOM 381 CA GLY A 25 7.711 0.177 -11.181 1.00 0.00 C ATOM 382 C GLY A 25 8.414 -0.765 -10.196 1.00 0.00 C ATOM 383 O GLY A 25 9.637 -0.861 -10.210 1.00 0.00 O ATOM 0 H GLY A 25 5.696 0.531 -10.758 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.326 -0.408 -12.016 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.444 0.872 -11.590 1.00 0.00 H new ATOM 387 N CYS A 26 7.636 -1.482 -9.374 1.00 0.00 N ATOM 388 CA CYS A 26 8.071 -2.550 -8.463 1.00 0.00 C ATOM 389 C CYS A 26 8.962 -2.038 -7.322 1.00 0.00 C ATOM 390 O CYS A 26 8.541 -2.040 -6.158 1.00 0.00 O ATOM 391 CB CYS A 26 8.718 -3.739 -9.156 1.00 0.00 C ATOM 392 SG CYS A 26 7.974 -4.301 -10.718 1.00 0.00 S ATOM 0 H CYS A 26 6.630 -1.324 -9.324 1.00 0.00 H new ATOM 0 HA CYS A 26 7.141 -2.915 -8.027 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.761 -3.490 -9.350 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.715 -4.578 -8.460 1.00 0.00 H new ATOM 397 N ASP A 27 10.190 -1.626 -7.661 1.00 0.00 N ATOM 398 CA ASP A 27 11.250 -1.216 -6.748 1.00 0.00 C ATOM 399 C ASP A 27 10.921 0.166 -6.177 1.00 0.00 C ATOM 400 O ASP A 27 11.576 1.166 -6.465 1.00 0.00 O ATOM 401 CB ASP A 27 12.614 -1.252 -7.455 1.00 0.00 C ATOM 402 CG ASP A 27 13.088 -2.674 -7.737 1.00 0.00 C ATOM 403 OD1 ASP A 27 13.557 -3.325 -6.777 1.00 0.00 O ATOM 404 OD2 ASP A 27 12.982 -3.087 -8.911 1.00 0.00 O ATOM 0 H ASP A 27 10.481 -1.569 -8.637 1.00 0.00 H new ATOM 0 HA ASP A 27 11.314 -1.915 -5.914 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.548 -0.702 -8.394 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.353 -0.742 -6.838 1.00 0.00 H new ATOM 409 N ALA A 28 9.852 0.201 -5.387 1.00 0.00 N ATOM 410 CA ALA A 28 9.278 1.370 -4.749 1.00 0.00 C ATOM 411 C ALA A 28 8.467 0.893 -3.545 1.00 0.00 C ATOM 412 O ALA A 28 8.611 1.425 -2.448 1.00 0.00 O ATOM 413 CB ALA A 28 8.410 2.128 -5.755 1.00 0.00 C ATOM 0 H ALA A 28 9.332 -0.648 -5.164 1.00 0.00 H new ATOM 0 HA ALA A 28 10.053 2.057 -4.408 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.979 3.006 -5.275 1.00 0.00 H new ATOM 0 HB2 ALA A 28 9.022 2.441 -6.601 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.609 1.478 -6.107 1.00 0.00 H new ATOM 419 N CYS A 29 7.637 -0.138 -3.747 1.00 0.00 N ATOM 420 CA CYS A 29 7.136 -0.955 -2.649 1.00 0.00 C ATOM 421 C CYS A 29 8.220 -1.964 -2.270 1.00 0.00 C ATOM 422 O CYS A 29 8.529 -2.140 -1.093 1.00 0.00 O ATOM 423 CB CYS A 29 5.881 -1.685 -3.047 1.00 0.00 C ATOM 424 SG CYS A 29 4.491 -0.555 -3.331 1.00 0.00 S ATOM 0 H CYS A 29 7.301 -0.422 -4.667 1.00 0.00 H new ATOM 0 HA CYS A 29 6.895 -0.312 -1.802 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.070 -2.261 -3.953 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.614 -2.397 -2.266 1.00 0.00 H new ATOM 429 N HIS A 30 8.779 -2.646 -3.276 1.00 0.00 N ATOM 430 CA HIS A 30 9.848 -3.611 -3.102 1.00 0.00 C ATOM 431 C HIS A 30 11.214 -2.934 -3.219 1.00 0.00 C ATOM 432 O HIS A 30 11.308 -1.731 -3.460 1.00 0.00 O ATOM 433 CB HIS A 30 9.689 -4.688 -4.179 1.00 0.00 C ATOM 434 CG HIS A 30 8.430 -5.497 -4.028 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.192 -6.458 -3.072 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.356 -5.471 -4.872 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.992 -6.997 -3.340 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.446 -6.436 -4.430 1.00 0.00 N ATOM 0 H HIS A 30 8.489 -2.534 -4.248 1.00 0.00 H new ATOM 0 HA HIS A 30 9.790 -4.058 -2.109 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.693 -4.214 -5.161 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.549 -5.357 -4.144 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.812 -6.713 -2.303 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.232 -4.822 -5.726 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.528 -7.778 -2.756 1.00 0.00 H new ATOM 446 N GLU A 31 12.262 -3.746 -3.083 1.00 0.00 N ATOM 447 CA GLU A 31 13.632 -3.465 -3.469 1.00 0.00 C ATOM 448 C GLU A 31 14.229 -4.834 -3.815 1.00 0.00 C ATOM 449 O GLU A 31 13.713 -5.842 -3.327 1.00 0.00 O ATOM 450 CB GLU A 31 14.367 -2.795 -2.297 1.00 0.00 C ATOM 451 CG GLU A 31 15.807 -2.385 -2.637 1.00 0.00 C ATOM 452 CD GLU A 31 16.475 -1.677 -1.465 1.00 0.00 C ATOM 453 OE1 GLU A 31 16.536 -2.308 -0.388 1.00 0.00 O ATOM 454 OE2 GLU A 31 16.917 -0.526 -1.669 1.00 0.00 O ATOM 0 H GLU A 31 12.163 -4.675 -2.674 1.00 0.00 H new ATOM 0 HA GLU A 31 13.713 -2.781 -4.313 1.00 0.00 H new ATOM 0 HB2 GLU A 31 13.809 -1.912 -1.985 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.382 -3.479 -1.448 1.00 0.00 H new ATOM 0 HG2 GLU A 31 16.385 -3.269 -2.907 1.00 0.00 H new ATOM 0 HG3 GLU A 31 15.804 -1.728 -3.507 1.00 0.00 H new ATOM 461 N GLY A 32 15.291 -4.863 -4.626 1.00 0.00 N ATOM 462 CA GLY A 32 16.224 -5.975 -4.791 1.00 0.00 C ATOM 463 C GLY A 32 15.603 -7.368 -4.649 1.00 0.00 C ATOM 464 O GLY A 32 15.770 -8.008 -3.615 1.00 0.00 O ATOM 0 H GLY A 32 15.533 -4.067 -5.216 1.00 0.00 H new ATOM 0 HA2 GLY A 32 16.686 -5.899 -5.775 1.00 0.00 H new ATOM 0 HA3 GLY A 32 17.022 -5.873 -4.055 1.00 0.00 H new ATOM 468 N THR A 33 14.933 -7.833 -5.710 1.00 0.00 N ATOM 469 CA THR A 33 14.279 -9.134 -5.808 1.00 0.00 C ATOM 470 C THR A 33 12.978 -9.136 -4.988 1.00 0.00 C ATOM 471 O THR A 33 13.005 -9.416 -3.791 1.00 0.00 O ATOM 472 CB THR A 33 15.236 -10.275 -5.423 1.00 0.00 C ATOM 473 OG1 THR A 33 16.457 -10.136 -6.127 1.00 0.00 O ATOM 474 CG2 THR A 33 14.642 -11.648 -5.755 1.00 0.00 C ATOM 0 H THR A 33 14.830 -7.282 -6.562 1.00 0.00 H new ATOM 0 HA THR A 33 14.005 -9.315 -6.847 1.00 0.00 H new ATOM 0 HB THR A 33 15.401 -10.212 -4.347 1.00 0.00 H new ATOM 0 HG1 THR A 33 17.063 -10.864 -5.877 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.347 -12.428 -5.469 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.709 -11.783 -5.207 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.447 -11.711 -6.825 1.00 0.00 H new ATOM 482 N PRO A 34 11.825 -8.832 -5.609 1.00 0.00 N ATOM 483 CA PRO A 34 10.570 -8.702 -4.892 1.00 0.00 C ATOM 484 C PRO A 34 10.092 -10.070 -4.402 1.00 0.00 C ATOM 485 O PRO A 34 10.355 -11.095 -5.031 1.00 0.00 O ATOM 486 CB PRO A 34 9.598 -8.079 -5.895 1.00 0.00 C ATOM 487 CG PRO A 34 10.101 -8.607 -7.235 1.00 0.00 C ATOM 488 CD PRO A 34 11.617 -8.638 -7.037 1.00 0.00 C ATOM 0 HA PRO A 34 10.660 -8.082 -4.000 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.569 -8.383 -5.702 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.621 -6.990 -5.856 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.701 -9.597 -7.456 1.00 0.00 H new ATOM 0 HG3 PRO A 34 9.814 -7.956 -8.060 1.00 0.00 H new ATOM 0 HD2 PRO A 34 12.070 -9.446 -7.612 1.00 0.00 H new ATOM 0 HD3 PRO A 34 12.075 -7.709 -7.377 1.00 0.00 H new ATOM 496 N ALA A 35 9.379 -10.081 -3.275 1.00 0.00 N ATOM 497 CA ALA A 35 8.888 -11.280 -2.621 1.00 0.00 C ATOM 498 C ALA A 35 7.755 -10.866 -1.684 1.00 0.00 C ATOM 499 O ALA A 35 7.440 -9.682 -1.578 1.00 0.00 O ATOM 500 CB ALA A 35 10.031 -11.953 -1.851 1.00 0.00 C ATOM 0 H ALA A 35 9.123 -9.225 -2.782 1.00 0.00 H new ATOM 0 HA ALA A 35 8.514 -12.000 -3.349 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.659 -12.853 -1.361 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.829 -12.220 -2.544 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.419 -11.265 -1.100 1.00 0.00 H new ATOM 506 N LYS A 36 7.143 -11.837 -1.006 1.00 0.00 N ATOM 507 CA LYS A 36 6.042 -11.596 -0.088 1.00 0.00 C ATOM 508 C LYS A 36 6.428 -10.679 1.086 1.00 0.00 C ATOM 509 O LYS A 36 7.019 -11.130 2.066 1.00 0.00 O ATOM 510 CB LYS A 36 5.417 -12.911 0.351 1.00 0.00 C ATOM 511 CG LYS A 36 6.453 -13.900 0.886 1.00 0.00 C ATOM 512 CD LYS A 36 5.907 -14.595 2.127 1.00 0.00 C ATOM 513 CE LYS A 36 6.033 -13.711 3.379 1.00 0.00 C ATOM 514 NZ LYS A 36 5.625 -14.422 4.607 1.00 0.00 N ATOM 0 H LYS A 36 7.404 -12.820 -1.083 1.00 0.00 H new ATOM 0 HA LYS A 36 5.276 -11.038 -0.627 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.672 -12.716 1.123 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.892 -13.360 -0.492 1.00 0.00 H new ATOM 0 HG2 LYS A 36 6.695 -14.638 0.121 1.00 0.00 H new ATOM 0 HG3 LYS A 36 7.378 -13.377 1.128 1.00 0.00 H new ATOM 0 HD2 LYS A 36 4.860 -14.853 1.968 1.00 0.00 H new ATOM 0 HD3 LYS A 36 6.445 -15.530 2.286 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.065 -13.375 3.482 1.00 0.00 H new ATOM 0 HE3 LYS A 36 5.418 -12.820 3.256 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 5.726 -13.788 5.425 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.633 -14.721 4.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 6.228 -15.259 4.741 1.00 0.00 H new ATOM 528 N ILE A 37 6.075 -9.395 0.995 1.00 0.00 N ATOM 529 CA ILE A 37 6.293 -8.430 2.067 1.00 0.00 C ATOM 530 C ILE A 37 5.466 -8.835 3.293 1.00 0.00 C ATOM 531 O ILE A 37 4.337 -9.310 3.173 1.00 0.00 O ATOM 532 CB ILE A 37 5.961 -7.000 1.587 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.952 -6.576 0.484 1.00 0.00 C ATOM 534 CG2 ILE A 37 5.996 -5.991 2.749 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.589 -5.251 -0.198 1.00 0.00 C ATOM 0 H ILE A 37 5.628 -8.996 0.170 1.00 0.00 H new ATOM 0 HA ILE A 37 7.345 -8.430 2.353 1.00 0.00 H new ATOM 0 HB ILE A 37 4.948 -7.005 1.184 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.948 -6.490 0.917 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.999 -7.361 -0.270 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.758 -4.996 2.374 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.264 -6.279 3.503 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.991 -5.982 3.194 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.332 -5.019 -0.961 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.607 -5.338 -0.662 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.570 -4.453 0.544 1.00 0.00 H new ATOM 547 N ALA A 38 6.030 -8.628 4.485 1.00 0.00 N ATOM 548 CA ALA A 38 5.373 -8.915 5.752 1.00 0.00 C ATOM 549 C ALA A 38 4.314 -7.851 6.051 1.00 0.00 C ATOM 550 O ALA A 38 4.514 -6.986 6.901 1.00 0.00 O ATOM 551 CB ALA A 38 6.423 -9.004 6.864 1.00 0.00 C ATOM 0 H ALA A 38 6.971 -8.250 4.593 1.00 0.00 H new ATOM 0 HA ALA A 38 4.861 -9.875 5.693 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.931 -9.219 7.813 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.130 -9.801 6.634 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.956 -8.056 6.938 1.00 0.00 H new ATOM 557 N ILE A 39 3.186 -7.910 5.343 1.00 0.00 N ATOM 558 CA ILE A 39 2.033 -7.075 5.646 1.00 0.00 C ATOM 559 C ILE A 39 1.504 -7.416 7.039 1.00 0.00 C ATOM 560 O ILE A 39 1.188 -8.570 7.321 1.00 0.00 O ATOM 561 CB ILE A 39 0.952 -7.246 4.564 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.422 -6.666 3.221 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.402 -6.644 4.975 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.590 -5.139 3.199 1.00 0.00 C ATOM 0 H ILE A 39 3.050 -8.535 4.549 1.00 0.00 H new ATOM 0 HA ILE A 39 2.329 -6.026 5.646 1.00 0.00 H new ATOM 0 HB ILE A 39 0.796 -8.318 4.447 1.00 0.00 H new ATOM 0 HG12 ILE A 39 2.374 -7.126 2.957 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.706 -6.949 2.449 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.125 -6.794 4.174 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -0.758 -7.134 5.881 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.284 -5.577 5.162 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.924 -4.824 2.210 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.636 -4.665 3.428 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.330 -4.844 3.943 1.00 0.00 H new ATOM 576 N ASP A 40 1.401 -6.389 7.884 1.00 0.00 N ATOM 577 CA ASP A 40 0.781 -6.390 9.196 1.00 0.00 C ATOM 578 C ASP A 40 0.608 -4.921 9.588 1.00 0.00 C ATOM 579 O ASP A 40 1.098 -4.027 8.887 1.00 0.00 O ATOM 580 CB ASP A 40 1.627 -7.173 10.227 1.00 0.00 C ATOM 581 CG ASP A 40 2.999 -6.576 10.539 1.00 0.00 C ATOM 582 OD1 ASP A 40 3.256 -5.440 10.086 1.00 0.00 O ATOM 583 OD2 ASP A 40 3.764 -7.233 11.282 1.00 0.00 O ATOM 0 H ASP A 40 1.778 -5.472 7.645 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.183 -6.899 9.175 1.00 0.00 H new ATOM 0 HB2 ASP A 40 1.061 -7.245 11.156 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.767 -8.190 9.859 1.00 0.00 H new ATOM 588 N LYS A 41 -0.031 -4.664 10.732 1.00 0.00 N ATOM 589 CA LYS A 41 -0.135 -3.333 11.317 1.00 0.00 C ATOM 590 C LYS A 41 1.162 -2.934 12.043 1.00 0.00 C ATOM 591 O LYS A 41 1.116 -2.176 13.009 1.00 0.00 O ATOM 592 CB LYS A 41 -1.383 -3.273 12.220 1.00 0.00 C ATOM 593 CG LYS A 41 -1.797 -1.854 12.667 1.00 0.00 C ATOM 594 CD LYS A 41 -1.563 -1.554 14.166 1.00 0.00 C ATOM 595 CE LYS A 41 -0.676 -0.322 14.445 1.00 0.00 C ATOM 596 NZ LYS A 41 0.596 -0.694 15.099 1.00 0.00 N ATOM 0 H LYS A 41 -0.495 -5.387 11.282 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.261 -2.593 10.527 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -2.219 -3.729 11.690 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.200 -3.879 13.108 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.244 -1.125 12.074 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.854 -1.711 12.443 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -2.529 -1.406 14.648 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -1.105 -2.427 14.630 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.465 0.193 13.508 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -1.218 0.379 15.079 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 1.184 0.155 15.223 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 0.398 -1.117 16.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 1.103 -1.382 14.507 1.00 0.00 H new ATOM 610 N LYS A 42 2.332 -3.391 11.594 1.00 0.00 N ATOM 611 CA LYS A 42 3.608 -2.772 11.919 1.00 0.00 C ATOM 612 C LYS A 42 4.153 -2.191 10.618 1.00 0.00 C ATOM 613 O LYS A 42 4.366 -0.986 10.526 1.00 0.00 O ATOM 614 CB LYS A 42 4.570 -3.795 12.536 1.00 0.00 C ATOM 615 CG LYS A 42 4.103 -4.288 13.914 1.00 0.00 C ATOM 616 CD LYS A 42 4.557 -5.729 14.185 1.00 0.00 C ATOM 617 CE LYS A 42 6.063 -5.952 13.979 1.00 0.00 C ATOM 618 NZ LYS A 42 6.379 -7.392 13.914 1.00 0.00 N ATOM 0 H LYS A 42 2.416 -4.208 10.990 1.00 0.00 H new ATOM 0 HA LYS A 42 3.489 -1.985 12.664 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.669 -4.647 11.864 1.00 0.00 H new ATOM 0 HB3 LYS A 42 5.559 -3.347 12.630 1.00 0.00 H new ATOM 0 HG2 LYS A 42 4.497 -3.630 14.689 1.00 0.00 H new ATOM 0 HG3 LYS A 42 3.016 -4.232 13.971 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.296 -5.996 15.209 1.00 0.00 H new ATOM 0 HD3 LYS A 42 4.006 -6.403 13.529 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.384 -5.463 13.059 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.618 -5.490 14.796 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 7.402 -7.517 13.774 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 6.092 -7.851 14.802 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 5.866 -7.824 13.119 1.00 0.00 H new ATOM 632 N SER A 43 4.339 -3.039 9.602 1.00 0.00 N ATOM 633 CA SER A 43 4.872 -2.630 8.316 1.00 0.00 C ATOM 634 C SER A 43 3.918 -1.646 7.640 1.00 0.00 C ATOM 635 O SER A 43 4.324 -0.526 7.335 1.00 0.00 O ATOM 636 CB SER A 43 5.144 -3.850 7.424 1.00 0.00 C ATOM 637 OG SER A 43 6.103 -3.527 6.435 1.00 0.00 O ATOM 0 H SER A 43 4.120 -4.034 9.658 1.00 0.00 H new ATOM 0 HA SER A 43 5.824 -2.124 8.476 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.503 -4.681 8.031 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.218 -4.177 6.951 1.00 0.00 H new ATOM 0 HG SER A 43 6.270 -4.312 5.873 1.00 0.00 H new ATOM 643 N ALA A 44 2.656 -2.055 7.421 1.00 0.00 N ATOM 644 CA ALA A 44 1.667 -1.329 6.618 1.00 0.00 C ATOM 645 C ALA A 44 1.640 0.159 6.967 1.00 0.00 C ATOM 646 O ALA A 44 1.657 1.048 6.121 1.00 0.00 O ATOM 647 CB ALA A 44 0.281 -1.931 6.854 1.00 0.00 C ATOM 0 H ALA A 44 2.290 -2.924 7.810 1.00 0.00 H new ATOM 0 HA ALA A 44 1.948 -1.424 5.569 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.456 -1.393 6.258 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.286 -2.981 6.563 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.024 -1.849 7.910 1.00 0.00 H new ATOM 653 N HIS A 45 1.597 0.414 8.265 1.00 0.00 N ATOM 654 CA HIS A 45 1.398 1.732 8.840 1.00 0.00 C ATOM 655 C HIS A 45 2.705 2.510 9.003 1.00 0.00 C ATOM 656 O HIS A 45 2.675 3.637 9.498 1.00 0.00 O ATOM 657 CB HIS A 45 0.674 1.557 10.175 1.00 0.00 C ATOM 658 CG HIS A 45 -0.828 1.627 10.075 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.610 2.227 11.025 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.653 1.189 9.062 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.876 2.142 10.608 1.00 0.00 C ATOM 662 NE2 HIS A 45 -2.969 1.530 9.412 1.00 0.00 N ATOM 0 H HIS A 45 1.703 -0.316 8.969 1.00 0.00 H new ATOM 0 HA HIS A 45 0.794 2.331 8.159 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.954 0.595 10.605 1.00 0.00 H new ATOM 0 HB3 HIS A 45 1.018 2.327 10.866 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.286 2.659 11.890 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.344 0.677 8.163 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.723 2.519 11.163 1.00 0.00 H new ATOM 670 N LYS A 46 3.832 1.931 8.584 1.00 0.00 N ATOM 671 CA LYS A 46 5.109 2.618 8.517 1.00 0.00 C ATOM 672 C LYS A 46 5.199 3.153 7.084 1.00 0.00 C ATOM 673 O LYS A 46 4.216 3.692 6.574 1.00 0.00 O ATOM 674 CB LYS A 46 6.231 1.651 8.957 1.00 0.00 C ATOM 675 CG LYS A 46 7.319 2.259 9.865 1.00 0.00 C ATOM 676 CD LYS A 46 8.356 3.183 9.202 1.00 0.00 C ATOM 677 CE LYS A 46 7.881 4.638 9.041 1.00 0.00 C ATOM 678 NZ LYS A 46 8.890 5.474 8.359 1.00 0.00 N ATOM 0 H LYS A 46 3.877 0.959 8.279 1.00 0.00 H new ATOM 0 HA LYS A 46 5.216 3.463 9.198 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.776 0.809 9.479 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.711 1.250 8.064 1.00 0.00 H new ATOM 0 HG2 LYS A 46 6.823 2.821 10.656 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.855 1.440 10.344 1.00 0.00 H new ATOM 0 HD2 LYS A 46 9.270 3.173 9.796 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.610 2.783 8.220 1.00 0.00 H new ATOM 0 HE2 LYS A 46 6.951 4.656 8.473 1.00 0.00 H new ATOM 0 HE3 LYS A 46 7.663 5.060 10.022 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 8.425 6.059 7.636 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 9.358 6.090 9.054 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.599 4.862 7.906 1.00 0.00 H new ATOM 692 N ASP A 47 6.343 3.006 6.414 1.00 0.00 N ATOM 693 CA ASP A 47 6.494 3.520 5.063 1.00 0.00 C ATOM 694 C ASP A 47 5.756 2.662 4.045 1.00 0.00 C ATOM 695 O ASP A 47 5.437 3.167 2.971 1.00 0.00 O ATOM 696 CB ASP A 47 7.969 3.688 4.689 1.00 0.00 C ATOM 697 CG ASP A 47 8.666 4.645 5.631 1.00 0.00 C ATOM 698 OD1 ASP A 47 8.124 5.750 5.874 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.656 4.224 6.267 1.00 0.00 O ATOM 0 H ASP A 47 7.169 2.538 6.786 1.00 0.00 H new ATOM 0 HA ASP A 47 6.035 4.509 5.043 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.467 2.719 4.717 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.048 4.058 3.667 1.00 0.00 H new ATOM 704 N ALA A 48 5.491 1.390 4.380 1.00 0.00 N ATOM 705 CA ALA A 48 4.817 0.448 3.501 1.00 0.00 C ATOM 706 C ALA A 48 3.624 1.106 2.817 1.00 0.00 C ATOM 707 O ALA A 48 3.605 1.193 1.592 1.00 0.00 O ATOM 708 CB ALA A 48 4.367 -0.768 4.308 1.00 0.00 C ATOM 0 H ALA A 48 5.746 0.991 5.283 1.00 0.00 H new ATOM 0 HA ALA A 48 5.512 0.127 2.726 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.862 -1.475 3.650 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.236 -1.248 4.757 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.682 -0.450 5.094 1.00 0.00 H new ATOM 714 N CYS A 49 2.640 1.564 3.603 1.00 0.00 N ATOM 715 CA CYS A 49 1.458 2.227 3.084 1.00 0.00 C ATOM 716 C CYS A 49 1.478 3.720 3.466 1.00 0.00 C ATOM 717 O CYS A 49 1.562 4.570 2.580 1.00 0.00 O ATOM 718 CB CYS A 49 0.175 1.498 3.437 1.00 0.00 C ATOM 719 SG CYS A 49 0.159 -0.312 3.208 1.00 0.00 S ATOM 0 H CYS A 49 2.651 1.480 4.619 1.00 0.00 H new ATOM 0 HA CYS A 49 1.482 2.186 1.995 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.058 1.709 4.481 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.631 1.922 2.838 1.00 0.00 H new ATOM 724 N LYS A 50 1.416 4.091 4.755 1.00 0.00 N ATOM 725 CA LYS A 50 1.337 5.481 5.220 1.00 0.00 C ATOM 726 C LYS A 50 2.523 6.441 4.914 1.00 0.00 C ATOM 727 O LYS A 50 2.703 7.425 5.642 1.00 0.00 O ATOM 728 CB LYS A 50 1.052 5.448 6.730 1.00 0.00 C ATOM 729 CG LYS A 50 -0.386 5.017 7.045 1.00 0.00 C ATOM 730 CD LYS A 50 -0.719 5.231 8.530 1.00 0.00 C ATOM 731 CE LYS A 50 -1.218 6.649 8.871 1.00 0.00 C ATOM 732 NZ LYS A 50 -0.223 7.718 8.662 1.00 0.00 N ATOM 0 H LYS A 50 1.420 3.415 5.519 1.00 0.00 H new ATOM 0 HA LYS A 50 0.539 5.926 4.626 1.00 0.00 H new ATOM 0 HB2 LYS A 50 1.748 4.762 7.213 1.00 0.00 H new ATOM 0 HB3 LYS A 50 1.233 6.436 7.153 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -1.082 5.586 6.428 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.518 3.966 6.788 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.480 4.510 8.827 1.00 0.00 H new ATOM 0 HD3 LYS A 50 0.170 5.019 9.124 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -2.097 6.866 8.265 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.537 6.667 9.913 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -0.495 8.558 9.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.712 7.387 8.974 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.184 7.964 7.652 1.00 0.00 H new ATOM 746 N THR A 51 3.253 6.283 3.807 1.00 0.00 N ATOM 747 CA THR A 51 4.196 7.289 3.314 1.00 0.00 C ATOM 748 C THR A 51 3.816 7.732 1.900 1.00 0.00 C ATOM 749 O THR A 51 3.511 8.908 1.692 1.00 0.00 O ATOM 750 CB THR A 51 5.652 6.824 3.500 1.00 0.00 C ATOM 751 OG1 THR A 51 5.942 6.942 4.884 1.00 0.00 O ATOM 752 CG2 THR A 51 6.662 7.689 2.738 1.00 0.00 C ATOM 0 H THR A 51 3.206 5.447 3.224 1.00 0.00 H new ATOM 0 HA THR A 51 4.127 8.194 3.918 1.00 0.00 H new ATOM 0 HB THR A 51 5.740 5.807 3.117 1.00 0.00 H new ATOM 0 HG1 THR A 51 6.840 6.593 5.061 1.00 0.00 H new ATOM 0 HG21 THR A 51 7.669 7.309 2.910 1.00 0.00 H new ATOM 0 HG22 THR A 51 6.439 7.655 1.672 1.00 0.00 H new ATOM 0 HG23 THR A 51 6.597 8.719 3.090 1.00 0.00 H new ATOM 760 N CYS A 52 3.798 6.810 0.939 1.00 0.00 N ATOM 761 CA CYS A 52 3.753 7.105 -0.493 1.00 0.00 C ATOM 762 C CYS A 52 2.337 7.486 -0.992 1.00 0.00 C ATOM 763 O CYS A 52 1.855 7.038 -2.029 1.00 0.00 O ATOM 764 CB CYS A 52 4.311 5.885 -1.173 1.00 0.00 C ATOM 765 SG CYS A 52 4.533 6.148 -2.955 1.00 0.00 S ATOM 0 H CYS A 52 3.815 5.810 1.140 1.00 0.00 H new ATOM 0 HA CYS A 52 4.344 7.990 -0.729 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.268 5.624 -0.722 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.641 5.040 -1.011 1.00 0.00 H new ATOM 770 N HIS A 53 1.643 8.357 -0.258 1.00 0.00 N ATOM 771 CA HIS A 53 0.277 8.777 -0.565 1.00 0.00 C ATOM 772 C HIS A 53 0.077 10.271 -0.329 1.00 0.00 C ATOM 773 O HIS A 53 -0.652 10.924 -1.067 1.00 0.00 O ATOM 774 CB HIS A 53 -0.724 7.957 0.247 1.00 0.00 C ATOM 775 CG HIS A 53 -0.691 6.489 -0.087 1.00 0.00 C ATOM 776 ND1 HIS A 53 0.008 5.544 0.616 1.00 0.00 N ATOM 777 CD2 HIS A 53 -1.151 5.894 -1.236 1.00 0.00 C ATOM 778 CE1 HIS A 53 -0.033 4.410 -0.088 1.00 0.00 C ATOM 779 NE2 HIS A 53 -0.737 4.555 -1.222 1.00 0.00 N ATOM 0 H HIS A 53 2.022 8.797 0.581 1.00 0.00 H new ATOM 0 HA HIS A 53 0.102 8.594 -1.625 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.515 8.087 1.309 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.728 8.342 0.070 1.00 0.00 H new ATOM 0 HD1 HIS A 53 0.474 5.681 1.513 1.00 0.00 H new ATOM 0 HD2 HIS A 53 -1.729 6.373 -2.013 1.00 0.00 H new ATOM 0 HE1 HIS A 53 0.442 3.489 0.217 1.00 0.00 H new ATOM 787 N LYS A 54 0.738 10.832 0.685 1.00 0.00 N ATOM 788 CA LYS A 54 0.603 12.243 1.025 1.00 0.00 C ATOM 789 C LYS A 54 1.005 13.158 -0.139 1.00 0.00 C ATOM 790 O LYS A 54 0.471 14.255 -0.266 1.00 0.00 O ATOM 791 CB LYS A 54 1.422 12.521 2.289 1.00 0.00 C ATOM 792 CG LYS A 54 0.719 11.889 3.502 1.00 0.00 C ATOM 793 CD LYS A 54 1.674 11.683 4.687 1.00 0.00 C ATOM 794 CE LYS A 54 2.489 10.394 4.485 1.00 0.00 C ATOM 795 NZ LYS A 54 3.320 10.031 5.654 1.00 0.00 N ATOM 0 H LYS A 54 1.380 10.320 1.290 1.00 0.00 H new ATOM 0 HA LYS A 54 -0.445 12.467 1.221 1.00 0.00 H new ATOM 0 HB2 LYS A 54 2.426 12.111 2.182 1.00 0.00 H new ATOM 0 HB3 LYS A 54 1.530 13.596 2.437 1.00 0.00 H new ATOM 0 HG2 LYS A 54 -0.109 12.526 3.812 1.00 0.00 H new ATOM 0 HG3 LYS A 54 0.291 10.929 3.212 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.345 12.537 4.777 1.00 0.00 H new ATOM 0 HD3 LYS A 54 1.107 11.623 5.616 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.807 9.573 4.266 1.00 0.00 H new ATOM 0 HE3 LYS A 54 3.134 10.514 3.614 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 3.427 8.997 5.697 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 4.257 10.472 5.564 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 2.861 10.368 6.524 1.00 0.00 H new ATOM 809 N SER A 55 1.927 12.703 -0.995 1.00 0.00 N ATOM 810 CA SER A 55 2.312 13.410 -2.212 1.00 0.00 C ATOM 811 C SER A 55 1.564 12.860 -3.436 1.00 0.00 C ATOM 812 O SER A 55 2.070 12.978 -4.551 1.00 0.00 O ATOM 813 CB SER A 55 3.834 13.309 -2.393 1.00 0.00 C ATOM 814 OG SER A 55 4.264 14.114 -3.472 1.00 0.00 O ATOM 0 H SER A 55 2.429 11.826 -0.857 1.00 0.00 H new ATOM 0 HA SER A 55 2.034 14.460 -2.119 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.336 13.622 -1.477 1.00 0.00 H new ATOM 0 HB3 SER A 55 4.116 12.271 -2.572 1.00 0.00 H new ATOM 0 HG SER A 55 3.652 14.001 -4.229 1.00 0.00 H new ATOM 820 N ASN A 56 0.389 12.250 -3.247 1.00 0.00 N ATOM 821 CA ASN A 56 -0.444 11.702 -4.310 1.00 0.00 C ATOM 822 C ASN A 56 -1.901 12.072 -4.024 1.00 0.00 C ATOM 823 O ASN A 56 -2.208 12.707 -3.018 1.00 0.00 O ATOM 824 CB ASN A 56 -0.273 10.173 -4.398 1.00 0.00 C ATOM 825 CG ASN A 56 1.125 9.764 -4.855 1.00 0.00 C ATOM 826 OD1 ASN A 56 1.561 10.161 -5.930 1.00 0.00 O ATOM 827 ND2 ASN A 56 1.842 8.942 -4.090 1.00 0.00 N ATOM 0 H ASN A 56 -0.016 12.123 -2.320 1.00 0.00 H new ATOM 0 HA ASN A 56 -0.143 12.120 -5.270 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -0.476 9.732 -3.422 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -1.011 9.768 -5.091 1.00 0.00 H new ATOM 0 HD21 ASN A 56 2.765 8.636 -4.396 1.00 0.00 H new ATOM 0 HD22 ASN A 56 1.468 8.619 -3.198 1.00 0.00 H new ATOM 834 N ASN A 57 -2.799 11.680 -4.928 1.00 0.00 N ATOM 835 CA ASN A 57 -4.240 11.807 -4.761 1.00 0.00 C ATOM 836 C ASN A 57 -4.779 10.585 -4.013 1.00 0.00 C ATOM 837 O ASN A 57 -4.075 9.591 -3.838 1.00 0.00 O ATOM 838 CB ASN A 57 -4.908 11.918 -6.140 1.00 0.00 C ATOM 839 CG ASN A 57 -4.683 10.648 -6.959 1.00 0.00 C ATOM 840 OD1 ASN A 57 -5.455 9.702 -6.870 1.00 0.00 O ATOM 841 ND2 ASN A 57 -3.596 10.614 -7.728 1.00 0.00 N ATOM 0 H ASN A 57 -2.534 11.256 -5.817 1.00 0.00 H new ATOM 0 HA ASN A 57 -4.464 12.704 -4.183 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -5.977 12.092 -6.018 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -4.505 12.777 -6.676 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -3.381 9.778 -8.271 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -2.978 11.424 -7.774 1.00 0.00 H new ATOM 848 N GLY A 58 -6.049 10.654 -3.608 1.00 0.00 N ATOM 849 CA GLY A 58 -6.783 9.531 -3.046 1.00 0.00 C ATOM 850 C GLY A 58 -6.599 9.445 -1.528 1.00 0.00 C ATOM 851 O GLY A 58 -7.039 10.352 -0.818 1.00 0.00 O ATOM 0 H GLY A 58 -6.601 11.510 -3.665 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -7.843 9.634 -3.280 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.443 8.604 -3.508 1.00 0.00 H new ATOM 855 N PRO A 59 -6.009 8.365 -0.992 1.00 0.00 N ATOM 856 CA PRO A 59 -5.878 8.185 0.444 1.00 0.00 C ATOM 857 C PRO A 59 -4.857 9.174 1.008 1.00 0.00 C ATOM 858 O PRO A 59 -3.809 9.385 0.411 1.00 0.00 O ATOM 859 CB PRO A 59 -5.430 6.730 0.622 1.00 0.00 C ATOM 860 CG PRO A 59 -4.650 6.447 -0.659 1.00 0.00 C ATOM 861 CD PRO A 59 -5.432 7.237 -1.708 1.00 0.00 C ATOM 0 HA PRO A 59 -6.807 8.376 0.981 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -4.808 6.606 1.508 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -6.280 6.057 0.733 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -3.616 6.783 -0.586 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -4.623 5.382 -0.890 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -4.779 7.575 -2.513 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -6.208 6.623 -2.164 1.00 0.00 H new ATOM 869 N THR A 60 -5.158 9.766 2.168 1.00 0.00 N ATOM 870 CA THR A 60 -4.258 10.646 2.914 1.00 0.00 C ATOM 871 C THR A 60 -4.941 11.065 4.220 1.00 0.00 C ATOM 872 O THR A 60 -4.318 11.045 5.279 1.00 0.00 O ATOM 873 CB THR A 60 -3.762 11.850 2.078 1.00 0.00 C ATOM 874 OG1 THR A 60 -2.897 12.661 2.851 1.00 0.00 O ATOM 875 CG2 THR A 60 -4.886 12.711 1.490 1.00 0.00 C ATOM 0 H THR A 60 -6.061 9.641 2.626 1.00 0.00 H new ATOM 0 HA THR A 60 -3.350 10.094 3.157 1.00 0.00 H new ATOM 0 HB THR A 60 -3.228 11.420 1.230 1.00 0.00 H new ATOM 0 HG1 THR A 60 -2.589 13.418 2.311 1.00 0.00 H new ATOM 0 HG21 THR A 60 -4.454 13.533 0.919 1.00 0.00 H new ATOM 0 HG22 THR A 60 -5.507 12.100 0.834 1.00 0.00 H new ATOM 0 HG23 THR A 60 -5.497 13.113 2.298 1.00 0.00 H new ATOM 883 N LYS A 61 -6.234 11.407 4.152 1.00 0.00 N ATOM 884 CA LYS A 61 -7.031 11.948 5.257 1.00 0.00 C ATOM 885 C LYS A 61 -7.406 10.913 6.337 1.00 0.00 C ATOM 886 O LYS A 61 -8.537 10.895 6.815 1.00 0.00 O ATOM 887 CB LYS A 61 -8.232 12.711 4.679 1.00 0.00 C ATOM 888 CG LYS A 61 -9.237 11.755 4.040 1.00 0.00 C ATOM 889 CD LYS A 61 -10.226 12.502 3.135 1.00 0.00 C ATOM 890 CE LYS A 61 -11.466 11.658 2.795 1.00 0.00 C ATOM 891 NZ LYS A 61 -11.132 10.354 2.186 1.00 0.00 N ATOM 0 H LYS A 61 -6.773 11.310 3.292 1.00 0.00 H new ATOM 0 HA LYS A 61 -6.409 12.650 5.812 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -8.720 13.280 5.470 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.886 13.430 3.936 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.705 11.003 3.457 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.784 11.226 4.820 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -10.541 13.422 3.628 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -9.723 12.790 2.212 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -12.044 11.490 3.704 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -12.103 12.219 2.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -11.939 10.017 1.623 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -10.301 10.461 1.570 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -10.921 9.665 2.936 1.00 0.00 H new ATOM 905 N CYS A 62 -6.460 10.044 6.708 1.00 0.00 N ATOM 906 CA CYS A 62 -6.622 8.827 7.500 1.00 0.00 C ATOM 907 C CYS A 62 -7.644 7.859 6.888 1.00 0.00 C ATOM 908 O CYS A 62 -7.266 6.791 6.402 1.00 0.00 O ATOM 909 CB CYS A 62 -6.861 9.107 8.968 1.00 0.00 C ATOM 910 SG CYS A 62 -7.251 7.595 9.930 1.00 0.00 S ATOM 0 H CYS A 62 -5.486 10.187 6.440 1.00 0.00 H new ATOM 0 HA CYS A 62 -5.665 8.307 7.461 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -5.976 9.582 9.391 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.682 9.817 9.068 1.00 0.00 H new ATOM 915 N GLY A 63 -8.919 8.252 6.862 1.00 0.00 N ATOM 916 CA GLY A 63 -9.977 7.576 6.130 1.00 0.00 C ATOM 917 C GLY A 63 -9.694 7.666 4.632 1.00 0.00 C ATOM 918 O GLY A 63 -10.246 8.519 3.932 1.00 0.00 O ATOM 0 H GLY A 63 -9.247 9.075 7.367 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.038 6.532 6.438 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.941 8.032 6.357 1.00 0.00 H new ATOM 922 N GLY A 64 -8.782 6.818 4.159 1.00 0.00 N ATOM 923 CA GLY A 64 -8.329 6.756 2.783 1.00 0.00 C ATOM 924 C GLY A 64 -8.395 5.323 2.272 1.00 0.00 C ATOM 925 O GLY A 64 -9.266 4.989 1.477 1.00 0.00 O ATOM 0 H GLY A 64 -8.323 6.129 4.755 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -8.948 7.401 2.159 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.307 7.129 2.712 1.00 0.00 H new ATOM 929 N CYS A 65 -7.451 4.491 2.720 1.00 0.00 N ATOM 930 CA CYS A 65 -7.362 3.093 2.316 1.00 0.00 C ATOM 931 C CYS A 65 -8.599 2.360 2.820 1.00 0.00 C ATOM 932 O CYS A 65 -9.300 1.709 2.054 1.00 0.00 O ATOM 933 CB CYS A 65 -6.100 2.483 2.881 1.00 0.00 C ATOM 934 SG CYS A 65 -4.663 3.226 2.068 1.00 0.00 S ATOM 0 H CYS A 65 -6.724 4.774 3.377 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.320 3.011 1.230 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.051 2.651 3.957 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -6.103 1.404 2.726 1.00 0.00 H new ATOM 939 N HIS A 66 -8.839 2.466 4.129 1.00 0.00 N ATOM 940 CA HIS A 66 -9.929 1.790 4.805 1.00 0.00 C ATOM 941 C HIS A 66 -11.265 2.418 4.420 1.00 0.00 C ATOM 942 O HIS A 66 -11.514 3.577 4.748 1.00 0.00 O ATOM 943 CB HIS A 66 -9.714 1.860 6.316 1.00 0.00 C ATOM 944 CG HIS A 66 -8.464 1.161 6.779 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.326 -0.185 7.028 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.307 1.778 7.158 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.103 -0.368 7.561 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.445 0.803 7.666 1.00 0.00 N ATOM 0 H HIS A 66 -8.267 3.036 4.752 1.00 0.00 H new ATOM 0 HA HIS A 66 -9.948 0.744 4.499 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.670 2.906 6.620 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.575 1.418 6.818 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -9.020 -0.909 6.843 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -7.095 2.834 7.079 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.703 -1.325 7.864 1.00 0.00 H new ATOM 956 N ILE A 67 -12.119 1.644 3.748 1.00 0.00 N ATOM 957 CA ILE A 67 -13.486 2.010 3.428 1.00 0.00 C ATOM 958 C ILE A 67 -14.428 1.207 4.328 1.00 0.00 C ATOM 959 O ILE A 67 -14.229 0.006 4.530 1.00 0.00 O ATOM 960 CB ILE A 67 -13.758 1.764 1.932 1.00 0.00 C ATOM 961 CG1 ILE A 67 -12.763 2.512 1.021 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.202 2.133 1.564 1.00 0.00 C ATOM 963 CD1 ILE A 67 -12.727 4.032 1.219 1.00 0.00 C ATOM 0 H ILE A 67 -11.864 0.718 3.404 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.656 3.071 3.612 1.00 0.00 H new ATOM 0 HB ILE A 67 -13.615 0.697 1.762 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -11.763 2.113 1.194 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -13.015 2.301 -0.018 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.365 1.949 0.502 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -15.893 1.525 2.148 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.375 3.187 1.780 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -11.999 4.471 0.536 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -13.713 4.449 1.015 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -12.443 4.258 2.247 1.00 0.00 H new ATOM 975 N LYS A 68 -15.451 1.894 4.846 1.00 0.00 N ATOM 976 CA LYS A 68 -16.446 1.379 5.774 1.00 0.00 C ATOM 977 C LYS A 68 -15.767 0.873 7.051 1.00 0.00 C ATOM 978 O LYS A 68 -16.061 -0.276 7.452 1.00 0.00 O ATOM 979 CB LYS A 68 -17.336 0.332 5.084 1.00 0.00 C ATOM 980 CG LYS A 68 -18.641 0.106 5.867 1.00 0.00 C ATOM 981 CD LYS A 68 -19.250 -1.279 5.601 1.00 0.00 C ATOM 982 CE LYS A 68 -18.766 -2.340 6.606 1.00 0.00 C ATOM 983 NZ LYS A 68 -17.294 -2.456 6.662 1.00 0.00 N ATOM 984 OXT LYS A 68 -14.978 1.657 7.615 1.00 0.00 O ATOM 0 H LYS A 68 -15.610 2.874 4.613 1.00 0.00 H new ATOM 0 HA LYS A 68 -17.116 2.182 6.083 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -17.569 0.660 4.071 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -16.794 -0.609 4.997 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -18.445 0.215 6.934 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -19.363 0.876 5.595 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -20.337 -1.209 5.647 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -18.993 -1.597 4.590 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -19.143 -2.091 7.598 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -19.191 -3.307 6.337 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -17.031 -3.220 7.317 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -16.926 -2.672 5.713 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -16.887 -1.559 6.995 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.754 -6.896 -5.273 1.00 0.00 FE HETATM 1000 CHA HEC A 69 4.172 -9.609 -3.149 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.452 -8.929 -7.465 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.910 -4.263 -7.455 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.392 -4.796 -2.844 1.00 0.00 C HETATM 1004 NA HEC A 69 5.250 -8.896 -5.286 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.888 -9.810 -4.331 1.00 0.00 C HETATM 1006 C2A HEC A 69 5.361 -11.098 -4.772 1.00 0.00 C HETATM 1007 C3A HEC A 69 6.107 -10.894 -5.912 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.959 -9.505 -6.284 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.888 -11.950 -6.658 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.976 -12.432 -4.169 1.00 0.00 C HETATM 1011 CBA HEC A 69 3.480 -12.756 -4.318 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.993 -12.617 -5.759 1.00 0.00 C HETATM 1013 O1A HEC A 69 1.980 -11.907 -5.962 1.00 0.00 O HETATM 1014 O2A HEC A 69 3.644 -13.228 -6.633 1.00 0.00 O HETATM 1015 NB HEC A 69 5.565 -6.633 -7.121 1.00 0.00 N HETATM 1016 C1B HEC A 69 6.221 -7.594 -7.828 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.622 -7.003 -9.086 1.00 0.00 C HETATM 1018 C3B HEC A 69 6.164 -5.699 -9.099 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.495 -5.474 -7.838 1.00 0.00 C HETATM 1020 CMB HEC A 69 7.338 -7.728 -10.202 1.00 0.00 C HETATM 1021 CAB HEC A 69 6.271 -4.697 -10.238 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.452 -5.103 -11.463 1.00 0.00 C HETATM 1023 NC HEC A 69 4.247 -4.886 -5.166 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.385 -4.017 -6.194 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.906 -2.732 -5.745 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.524 -2.865 -4.430 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.717 -4.251 -4.079 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.891 -1.452 -6.532 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.137 -1.747 -3.477 1.00 0.00 C HETATM 1030 CBC HEC A 69 1.814 -1.045 -3.797 1.00 0.00 C HETATM 1031 ND HEC A 69 3.926 -7.157 -3.344 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.471 -6.147 -2.564 1.00 0.00 C HETATM 1033 C2D HEC A 69 3.029 -6.712 -1.321 1.00 0.00 C HETATM 1034 C3D HEC A 69 3.189 -8.075 -1.406 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.792 -8.350 -2.693 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.470 -5.927 -0.164 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.751 -9.068 -0.357 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.242 -9.299 -0.383 1.00 0.00 C HETATM 1039 CGD HEC A 69 0.813 -10.113 0.825 1.00 0.00 C HETATM 1040 O1D HEC A 69 -0.022 -9.586 1.588 1.00 0.00 O HETATM 1041 O2D HEC A 69 1.343 -11.235 0.967 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.214 -5.210 0.182 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.575 -5.394 -0.484 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 2.216 -6.608 0.649 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.909 -1.189 -6.819 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 3.284 -1.583 -7.428 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.469 -0.654 -5.921 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 8.292 -8.108 -9.836 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.725 -8.560 -10.548 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.515 -7.040 -11.028 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 7.640 -12.381 -5.997 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 6.210 -12.733 -6.996 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 7.379 -11.498 -7.520 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.721 -8.342 -0.389 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 0.963 -9.820 -1.299 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 1.869 -0.600 -4.790 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.001 -1.771 -3.769 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 1.629 -0.264 -3.059 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.804 -6.066 -11.833 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.400 -5.182 -11.188 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.567 -4.351 -12.243 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 3.295 -13.773 -3.972 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.902 -12.091 -3.677 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.266 -10.015 -0.517 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 3.046 -8.708 0.629 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.561 -13.220 -4.644 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 5.238 -12.434 -3.111 1.00 0.00 H new HETATM 0 HHD HEC A 69 3.057 -4.123 -2.054 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.863 -3.462 -8.193 1.00 0.00 H new HETATM 0 HHB HEC A 69 7.045 -9.551 -8.135 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.897 -10.480 -2.555 1.00 0.00 H new HETATM 0 H2D HEC A 69 1.004 -11.656 1.785 1.00 0.00 H new HETATM 0 H2A HEC A 69 3.240 -13.070 -7.512 1.00 0.00 H new HETATM 1074 FE HEC A 70 -0.908 3.164 -2.614 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -3.367 4.861 -4.428 1.00 0.00 C HETATM 1076 CHB HEC A 70 -3.415 1.477 -0.850 1.00 0.00 C HETATM 1077 CHC HEC A 70 1.495 1.332 -0.913 1.00 0.00 C HETATM 1078 CHD HEC A 70 1.547 4.959 -4.236 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.010 3.185 -2.616 1.00 0.00 N HETATM 1080 C1A HEC A 70 -3.784 3.941 -3.458 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.166 3.620 -3.176 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.181 2.691 -2.161 1.00 0.00 C HETATM 1083 C4A HEC A 70 -3.807 2.406 -1.815 1.00 0.00 C HETATM 1084 CMA HEC A 70 -6.426 2.044 -1.594 1.00 0.00 C HETATM 1085 CAA HEC A 70 -6.392 4.176 -3.862 1.00 0.00 C HETATM 1086 CBA HEC A 70 -6.888 3.313 -5.022 1.00 0.00 C HETATM 1087 CGA HEC A 70 -8.220 3.858 -5.517 1.00 0.00 C HETATM 1088 O1A HEC A 70 -9.245 3.472 -4.915 1.00 0.00 O HETATM 1089 O2A HEC A 70 -8.182 4.691 -6.446 1.00 0.00 O HETATM 1090 NB HEC A 70 -0.953 1.687 -1.134 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.084 1.184 -0.558 1.00 0.00 C HETATM 1092 C2B HEC A 70 -1.678 0.205 0.421 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.300 0.208 0.466 1.00 0.00 C HETATM 1094 C4B HEC A 70 0.153 1.094 -0.589 1.00 0.00 C HETATM 1095 CMB HEC A 70 -2.620 -0.702 1.172 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.584 -0.549 1.447 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.691 -2.042 1.129 1.00 0.00 C HETATM 1098 NC HEC A 70 1.159 3.121 -2.608 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.926 2.293 -1.838 1.00 0.00 C HETATM 1100 C2C HEC A 70 3.313 2.626 -2.089 1.00 0.00 C HETATM 1101 C3C HEC A 70 3.323 3.670 -3.000 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.946 3.964 -3.331 1.00 0.00 C HETATM 1103 CMC HEC A 70 4.499 2.041 -1.344 1.00 0.00 C HETATM 1104 CAC HEC A 70 4.517 4.436 -3.566 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.902 3.795 -3.434 1.00 0.00 C HETATM 1106 ND HEC A 70 -0.912 4.668 -4.058 1.00 0.00 N HETATM 1107 C1D HEC A 70 0.216 5.241 -4.561 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.196 6.177 -5.580 1.00 0.00 C HETATM 1109 C3D HEC A 70 -1.574 6.190 -5.595 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.026 5.190 -4.656 1.00 0.00 C HETATM 1111 CMD HEC A 70 0.713 6.860 -6.577 1.00 0.00 C HETATM 1112 CAD HEC A 70 -2.434 7.051 -6.491 1.00 0.00 C HETATM 1113 CBD HEC A 70 -2.664 6.389 -7.854 1.00 0.00 C HETATM 1114 CGD HEC A 70 -2.932 7.381 -8.976 1.00 0.00 C HETATM 1115 O1D HEC A 70 -3.581 6.973 -9.961 1.00 0.00 O HETATM 1116 O2D HEC A 70 -2.375 8.501 -8.942 1.00 0.00 O HETATM 0 HMD3 HEC A 70 1.456 7.454 -6.045 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 1.217 6.108 -7.184 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 0.122 7.511 -7.222 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 4.414 2.276 -0.283 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 4.514 0.959 -1.476 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 5.422 2.467 -1.737 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.322 -0.100 1.749 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.170 -1.322 0.464 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.050 -1.341 1.847 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.083 2.813 -1.187 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -6.947 1.503 -2.384 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.147 1.349 -0.802 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -1.789 5.791 -8.110 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -3.508 5.703 -7.778 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 6.134 3.643 -2.380 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.909 2.834 -3.949 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 6.650 4.451 -3.879 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.301 -2.493 1.162 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 1.116 -2.172 0.134 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 1.334 -2.525 1.864 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -6.157 3.315 -5.831 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -7.002 2.278 -4.698 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -3.394 7.235 -6.008 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -1.957 8.021 -6.632 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -7.192 4.280 -3.129 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -6.168 5.176 -4.234 1.00 0.00 H new HETATM 0 HHD HEC A 70 2.325 5.551 -4.717 1.00 0.00 H new HETATM 0 HHC HEC A 70 2.254 0.730 -0.413 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.192 0.952 -0.294 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.128 5.347 -5.038 1.00 0.00 H new HETATM 0 H2D HEC A 70 -1.434 8.391 -8.690 1.00 0.00 H new HETATM 0 H2A HEC A 70 -9.085 4.825 -6.802 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.717 1.159 8.523 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.300 -2.118 9.479 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.356 1.890 11.494 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.799 4.459 7.605 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.391 0.396 5.314 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.254 0.072 10.184 1.00 0.00 N HETATM 1155 C1A HEC A 71 -4.961 -1.250 10.358 1.00 0.00 C HETATM 1156 C2A HEC A 71 -5.511 -1.643 11.634 1.00 0.00 C HETATM 1157 C3A HEC A 71 -5.989 -0.507 12.246 1.00 0.00 C HETATM 1158 C4A HEC A 71 -5.912 0.572 11.281 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.388 -0.423 13.701 1.00 0.00 C HETATM 1160 CAA HEC A 71 -5.600 -3.051 12.184 1.00 0.00 C HETATM 1161 CBA HEC A 71 -6.744 -3.875 11.577 1.00 0.00 C HETATM 1162 CGA HEC A 71 -8.128 -3.406 12.021 1.00 0.00 C HETATM 1163 O1A HEC A 71 -8.318 -3.253 13.247 1.00 0.00 O HETATM 1164 O2A HEC A 71 -8.989 -3.224 11.134 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.496 2.859 9.370 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.126 2.936 10.586 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.439 4.333 10.818 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.970 5.040 9.733 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.379 4.093 8.822 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.109 4.923 12.033 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.830 6.533 9.546 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.467 7.033 10.027 1.00 0.00 C HETATM 1173 NC HEC A 71 -4.176 2.248 6.767 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.325 3.581 6.661 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.964 3.989 5.328 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.607 2.852 4.641 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.705 1.738 5.581 1.00 0.00 C HETATM 1178 CMC HEC A 71 -4.102 5.390 4.764 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.263 2.808 3.160 1.00 0.00 C HETATM 1180 CBC HEC A 71 -2.148 3.786 2.763 1.00 0.00 C HETATM 1181 ND HEC A 71 -3.954 -0.546 7.577 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.485 -0.625 6.282 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.110 -2.007 6.064 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.254 -2.670 7.261 1.00 0.00 C HETATM 1185 C4D HEC A 71 -3.879 -1.761 8.190 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.665 -2.640 4.768 1.00 0.00 C HETATM 1187 CAD HEC A 71 -2.736 -4.049 7.596 1.00 0.00 C HETATM 1188 CBD HEC A 71 -3.815 -5.090 7.920 1.00 0.00 C HETATM 1189 CGD HEC A 71 -3.366 -5.950 9.095 1.00 0.00 C HETATM 1190 O1D HEC A 71 -2.945 -7.096 8.839 1.00 0.00 O HETATM 1191 O2D HEC A 71 -3.407 -5.421 10.228 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.455 -2.539 4.024 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.764 -2.142 4.410 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.454 -3.697 4.933 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -5.148 5.693 4.795 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.506 6.082 5.359 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.751 5.403 3.732 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.099 4.483 12.152 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.509 4.712 12.918 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.204 6.002 11.908 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.192 -1.132 13.899 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -5.530 -0.663 14.328 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -6.731 0.587 13.927 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -4.754 -4.591 8.160 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -4.001 -5.717 7.048 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -2.457 4.805 2.996 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -1.240 3.547 3.317 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -1.954 3.702 1.694 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.349 6.806 11.087 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.678 6.539 9.460 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.401 8.111 9.877 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -6.682 -3.824 10.490 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -6.616 -4.921 11.855 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.144 -4.412 6.755 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -2.062 -3.969 8.449 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -4.656 -3.564 12.001 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -5.732 -3.003 13.265 1.00 0.00 H new HETATM 0 HHD HEC A 71 -3.059 0.131 4.310 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.716 5.524 7.388 1.00 0.00 H new HETATM 0 HHB HEC A 71 -6.906 2.110 12.409 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.101 -3.134 9.818 1.00 0.00 H new HETATM 0 H2D HEC A 71 -3.289 -6.110 10.915 1.00 0.00 H new HETATM 0 H2A HEC A 71 -8.614 -2.662 10.424 1.00 0.00 H new