USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=22 USER MOD reduce.3.24.130724 removed 588 hydrogens (96 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD NoAdj-H: A 17 HIS HE2 : A 17 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 20 HIS HE2 : A 20 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 30 HIS HE2 : A 30 HIS NE2 : A 69 HECFE :(H bumps) USER MOD NoAdj-H: A 45 HIS HE2 : A 45 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 53 HIS HE2 : A 53 HIS NE2 : A 70 HECFE :(H bumps) USER MOD NoAdj-H: A 66 HIS HE2 : A 66 HIS NE2 : A 71 HECFE :(H bumps) USER MOD NoAdj-H: A 69 HEC HAC : A 69 HEC CAC : A 29 CYS SG :(H bumps) USER MOD NoAdj-H: A 69 HEC HAB : A 69 HEC CAB : A 26 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAC : A 70 HEC CAC : A 52 CYS SG :(H bumps) USER MOD NoAdj-H: A 70 HEC HAB : A 70 HEC CAB : A 49 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAC : A 71 HEC CAC : A 65 CYS SG :(H bumps) USER MOD NoAdj-H: A 71 HEC HAB : A 71 HEC CAB : A 62 CYS SG :(H bumps) USER MOD Set 1.1: A 5 THR OG1 : rot 15:sc= 1.64 USER MOD Set 1.2: A 14 THR OG1 : rot -59:sc= 0.945 USER MOD Single : A 1 ALA N :NH3+ -123:sc= 0.518 (180deg=0) USER MOD Single : A 6 TYR OH : rot -132:sc= 1.3 USER MOD Single : A 8 ASN : amide:sc= 0.739 K(o=0.74,f=-3.1!) USER MOD Single : A 9 LYS NZ :NH3+ 168:sc= 0.603 (180deg=0.235) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.0189 X(o=-0.019,f=-0.01) USER MOD Single : A 18 LYS NZ :NH3+ -163:sc= 1.06 (180deg=0.768) USER MOD Single : A 23 LYS NZ :NH3+ -133:sc= 1.13 (180deg=0.952) USER MOD Single : A 33 THR OG1 : rot 180:sc=-0.00442 USER MOD Single : A 36 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ -127:sc= -0.187 (180deg=-1.16) USER MOD Single : A 42 LYS NZ :NH3+ 168:sc=-0.000453 (180deg=-0.0984) USER MOD Single : A 43 SER OG : rot 180:sc= 0.0347 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0.661 (180deg=0.661) USER MOD Single : A 50 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 51 THR OG1 : rot 171:sc= 0.985 USER MOD Single : A 54 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 55 SER OG : rot 180:sc= 0 USER MOD Single : A 56 ASN : amide:sc= -3.14! C(o=-3.1!,f=-3.9!) USER MOD Single : A 57 ASN : amide:sc= 0.446 K(o=0.45,f=-4.2!) USER MOD Single : A 60 THR OG1 : rot -46:sc= 0.656 USER MOD Single : A 61 LYS NZ :NH3+ 171:sc= -0.0287 (180deg=-0.161) USER MOD Single : A 68 LYS NZ :NH3+ 142:sc= -0.591! (180deg=-3.57!) USER MOD Single : A 69 HEC O2A : rot 166:sc= 0 USER MOD Single : A 69 HEC O2D : rot -140:sc= 0.796 USER MOD Single : A 70 HEC O2A : rot 168:sc= 0 USER MOD Single : A 70 HEC O2D : rot 178:sc= 0 USER MOD Single : A 71 HEC O2A : rot 175:sc= 0 USER MOD Single : A 71 HEC O2D : rot 165:sc= -0.0591 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 -2.449 -11.686 -8.502 1.00 0.00 N ATOM 2 CA ALA A 1 -3.589 -11.044 -9.178 1.00 0.00 C ATOM 3 C ALA A 1 -3.117 -9.628 -9.471 1.00 0.00 C ATOM 4 O ALA A 1 -1.967 -9.364 -9.109 1.00 0.00 O ATOM 5 CB ALA A 1 -4.854 -11.083 -8.314 1.00 0.00 C ATOM 0 H1 ALA A 1 -2.168 -12.538 -9.028 1.00 0.00 H new ATOM 0 H2 ALA A 1 -1.649 -11.023 -8.465 1.00 0.00 H new ATOM 0 H3 ALA A 1 -2.724 -11.952 -7.535 1.00 0.00 H new ATOM 0 HA ALA A 1 -3.875 -11.562 -10.094 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -5.673 -10.600 -8.846 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -5.119 -12.119 -8.103 1.00 0.00 H new ATOM 0 HB3 ALA A 1 -4.671 -10.558 -7.377 1.00 0.00 H new ATOM 13 N ASP A 2 -3.932 -8.794 -10.106 1.00 0.00 N ATOM 14 CA ASP A 2 -3.671 -7.395 -10.391 1.00 0.00 C ATOM 15 C ASP A 2 -3.965 -6.566 -9.143 1.00 0.00 C ATOM 16 O ASP A 2 -3.140 -5.762 -8.727 1.00 0.00 O ATOM 17 CB ASP A 2 -4.541 -6.952 -11.582 1.00 0.00 C ATOM 18 CG ASP A 2 -6.040 -7.166 -11.375 1.00 0.00 C ATOM 19 OD1 ASP A 2 -6.375 -8.072 -10.576 1.00 0.00 O ATOM 20 OD2 ASP A 2 -6.811 -6.414 -12.001 1.00 0.00 O ATOM 0 H ASP A 2 -4.842 -9.096 -10.454 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.625 -7.246 -10.659 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -4.360 -5.895 -11.777 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.226 -7.499 -12.471 1.00 0.00 H new ATOM 25 N VAL A 3 -5.123 -6.784 -8.538 1.00 0.00 N ATOM 26 CA VAL A 3 -5.546 -6.239 -7.266 1.00 0.00 C ATOM 27 C VAL A 3 -5.732 -7.375 -6.254 1.00 0.00 C ATOM 28 O VAL A 3 -5.939 -8.529 -6.629 1.00 0.00 O ATOM 29 CB VAL A 3 -6.827 -5.416 -7.461 1.00 0.00 C ATOM 30 CG1 VAL A 3 -6.572 -4.201 -8.363 1.00 0.00 C ATOM 31 CG2 VAL A 3 -8.010 -6.225 -8.011 1.00 0.00 C ATOM 0 H VAL A 3 -5.835 -7.386 -8.953 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.783 -5.570 -6.868 1.00 0.00 H new ATOM 0 HB VAL A 3 -7.108 -5.085 -6.461 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -7.497 -3.637 -8.483 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -5.814 -3.563 -7.908 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.224 -4.539 -9.339 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.877 -5.573 -8.121 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -7.745 -6.643 -8.982 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -8.249 -7.034 -7.321 1.00 0.00 H new ATOM 41 N VAL A 4 -5.632 -7.043 -4.967 1.00 0.00 N ATOM 42 CA VAL A 4 -5.875 -7.919 -3.818 1.00 0.00 C ATOM 43 C VAL A 4 -6.721 -7.116 -2.811 1.00 0.00 C ATOM 44 O VAL A 4 -6.895 -5.914 -2.992 1.00 0.00 O ATOM 45 CB VAL A 4 -4.515 -8.403 -3.260 1.00 0.00 C ATOM 46 CG1 VAL A 4 -4.637 -9.226 -1.969 1.00 0.00 C ATOM 47 CG2 VAL A 4 -3.772 -9.254 -4.302 1.00 0.00 C ATOM 0 H VAL A 4 -5.364 -6.101 -4.681 1.00 0.00 H new ATOM 0 HA VAL A 4 -6.430 -8.821 -4.075 1.00 0.00 H new ATOM 0 HB VAL A 4 -3.960 -7.494 -3.028 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -3.645 -9.531 -1.637 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -5.109 -8.621 -1.195 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -5.244 -10.111 -2.158 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -2.819 -9.584 -3.889 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -4.376 -10.124 -4.559 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -3.593 -8.659 -5.197 1.00 0.00 H new ATOM 57 N THR A 5 -7.296 -7.728 -1.770 1.00 0.00 N ATOM 58 CA THR A 5 -8.024 -7.015 -0.718 1.00 0.00 C ATOM 59 C THR A 5 -7.987 -7.854 0.562 1.00 0.00 C ATOM 60 O THR A 5 -7.988 -9.079 0.461 1.00 0.00 O ATOM 61 CB THR A 5 -9.470 -6.716 -1.175 1.00 0.00 C ATOM 62 OG1 THR A 5 -9.488 -5.712 -2.172 1.00 0.00 O ATOM 63 CG2 THR A 5 -10.381 -6.225 -0.046 1.00 0.00 C ATOM 0 H THR A 5 -7.268 -8.739 -1.634 1.00 0.00 H new ATOM 0 HA THR A 5 -7.551 -6.054 -0.515 1.00 0.00 H new ATOM 0 HB THR A 5 -9.844 -7.669 -1.549 1.00 0.00 H new ATOM 0 HG1 THR A 5 -8.584 -5.590 -2.530 1.00 0.00 H new ATOM 0 HG21 THR A 5 -11.379 -6.035 -0.440 1.00 0.00 H new ATOM 0 HG22 THR A 5 -10.437 -6.985 0.733 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.976 -5.304 0.374 1.00 0.00 H new ATOM 71 N TYR A 6 -7.951 -7.207 1.737 1.00 0.00 N ATOM 72 CA TYR A 6 -7.973 -7.865 3.043 1.00 0.00 C ATOM 73 C TYR A 6 -8.997 -7.193 3.976 1.00 0.00 C ATOM 74 O TYR A 6 -8.969 -5.973 4.164 1.00 0.00 O ATOM 75 CB TYR A 6 -6.577 -7.829 3.680 1.00 0.00 C ATOM 76 CG TYR A 6 -5.423 -8.419 2.879 1.00 0.00 C ATOM 77 CD1 TYR A 6 -5.531 -9.696 2.296 1.00 0.00 C ATOM 78 CD2 TYR A 6 -4.178 -7.759 2.863 1.00 0.00 C ATOM 79 CE1 TYR A 6 -4.421 -10.281 1.660 1.00 0.00 C ATOM 80 CE2 TYR A 6 -3.063 -8.353 2.243 1.00 0.00 C ATOM 81 CZ TYR A 6 -3.179 -9.625 1.660 1.00 0.00 C ATOM 82 OH TYR A 6 -2.095 -10.242 1.108 1.00 0.00 O ATOM 0 H TYR A 6 -7.905 -6.190 1.802 1.00 0.00 H new ATOM 0 HA TYR A 6 -8.269 -8.904 2.897 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -6.335 -6.790 3.902 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.629 -8.355 4.633 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -6.470 -10.228 2.337 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -4.079 -6.790 3.330 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.524 -11.238 1.170 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -2.118 -7.830 2.216 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.335 -10.182 1.724 1.00 0.00 H new ATOM 92 N GLU A 7 -9.900 -7.982 4.571 1.00 0.00 N ATOM 93 CA GLU A 7 -10.936 -7.513 5.486 1.00 0.00 C ATOM 94 C GLU A 7 -10.339 -7.065 6.824 1.00 0.00 C ATOM 95 O GLU A 7 -9.559 -7.799 7.422 1.00 0.00 O ATOM 96 CB GLU A 7 -11.970 -8.620 5.707 1.00 0.00 C ATOM 97 CG GLU A 7 -12.671 -9.014 4.401 1.00 0.00 C ATOM 98 CD GLU A 7 -13.778 -10.026 4.668 1.00 0.00 C ATOM 99 OE1 GLU A 7 -14.666 -9.684 5.478 1.00 0.00 O ATOM 100 OE2 GLU A 7 -13.705 -11.120 4.070 1.00 0.00 O ATOM 0 H GLU A 7 -9.927 -8.991 4.422 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.424 -6.648 5.037 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -11.480 -9.495 6.135 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.712 -8.285 6.431 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -13.089 -8.127 3.925 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.945 -9.436 3.706 1.00 0.00 H new ATOM 107 N ASN A 8 -10.703 -5.864 7.290 1.00 0.00 N ATOM 108 CA ASN A 8 -10.110 -5.219 8.459 1.00 0.00 C ATOM 109 C ASN A 8 -11.196 -4.507 9.262 1.00 0.00 C ATOM 110 O ASN A 8 -12.202 -4.065 8.710 1.00 0.00 O ATOM 111 CB ASN A 8 -9.040 -4.212 8.021 1.00 0.00 C ATOM 112 CG ASN A 8 -7.695 -4.877 7.750 1.00 0.00 C ATOM 113 OD1 ASN A 8 -6.761 -4.712 8.528 1.00 0.00 O ATOM 114 ND2 ASN A 8 -7.583 -5.616 6.652 1.00 0.00 N ATOM 0 H ASN A 8 -11.435 -5.304 6.852 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.642 -5.980 9.084 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.376 -3.697 7.121 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -8.919 -3.454 8.795 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.697 -6.070 6.431 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.383 -5.729 6.030 1.00 0.00 H new ATOM 121 N LYS A 9 -10.982 -4.393 10.577 1.00 0.00 N ATOM 122 CA LYS A 9 -11.987 -3.922 11.529 1.00 0.00 C ATOM 123 C LYS A 9 -12.442 -2.505 11.187 1.00 0.00 C ATOM 124 O LYS A 9 -13.621 -2.183 11.291 1.00 0.00 O ATOM 125 CB LYS A 9 -11.462 -3.957 12.982 1.00 0.00 C ATOM 126 CG LYS A 9 -12.450 -4.596 13.967 1.00 0.00 C ATOM 127 CD LYS A 9 -12.112 -6.055 14.327 1.00 0.00 C ATOM 128 CE LYS A 9 -12.018 -7.022 13.132 1.00 0.00 C ATOM 129 NZ LYS A 9 -10.645 -7.156 12.587 1.00 0.00 N ATOM 0 H LYS A 9 -10.091 -4.630 11.014 1.00 0.00 H new ATOM 0 HA LYS A 9 -12.836 -4.601 11.453 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -10.523 -4.510 13.009 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.242 -2.940 13.307 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -12.473 -4.002 14.881 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -13.451 -4.560 13.538 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -11.162 -6.070 14.861 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.870 -6.427 15.016 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -12.376 -8.004 13.441 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -12.682 -6.675 12.341 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -10.610 -7.961 11.929 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -10.385 -6.285 12.082 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -9.976 -7.317 13.367 1.00 0.00 H new ATOM 143 N LYS A 10 -11.482 -1.658 10.810 1.00 0.00 N ATOM 144 CA LYS A 10 -11.723 -0.267 10.459 1.00 0.00 C ATOM 145 C LYS A 10 -12.070 -0.116 8.976 1.00 0.00 C ATOM 146 O LYS A 10 -11.909 0.973 8.432 1.00 0.00 O ATOM 147 CB LYS A 10 -10.479 0.559 10.823 1.00 0.00 C ATOM 148 CG LYS A 10 -10.138 0.521 12.318 1.00 0.00 C ATOM 149 CD LYS A 10 -11.212 1.206 13.175 1.00 0.00 C ATOM 150 CE LYS A 10 -10.738 1.346 14.629 1.00 0.00 C ATOM 151 NZ LYS A 10 -11.729 2.054 15.468 1.00 0.00 N ATOM 0 H LYS A 10 -10.501 -1.929 10.741 1.00 0.00 H new ATOM 0 HA LYS A 10 -12.581 0.100 11.022 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -9.627 0.188 10.254 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -10.638 1.594 10.520 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -10.027 -0.515 12.637 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -9.178 1.010 12.483 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -11.439 2.190 12.765 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -12.135 0.627 13.142 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -10.550 0.357 15.046 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -9.792 1.886 14.652 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.371 2.127 16.442 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -11.890 3.008 15.085 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -12.625 1.526 15.468 1.00 0.00 H new ATOM 165 N GLY A 11 -12.526 -1.188 8.324 1.00 0.00 N ATOM 166 CA GLY A 11 -12.843 -1.170 6.912 1.00 0.00 C ATOM 167 C GLY A 11 -11.764 -1.924 6.153 1.00 0.00 C ATOM 168 O GLY A 11 -10.570 -1.663 6.340 1.00 0.00 O ATOM 0 H GLY A 11 -12.683 -2.091 8.771 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.816 -1.630 6.739 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.907 -0.143 6.554 1.00 0.00 H new ATOM 172 N ASN A 12 -12.198 -2.874 5.319 1.00 0.00 N ATOM 173 CA ASN A 12 -11.326 -3.659 4.458 1.00 0.00 C ATOM 174 C ASN A 12 -10.415 -2.742 3.654 1.00 0.00 C ATOM 175 O ASN A 12 -10.808 -1.630 3.299 1.00 0.00 O ATOM 176 CB ASN A 12 -12.153 -4.545 3.516 1.00 0.00 C ATOM 177 CG ASN A 12 -12.927 -3.725 2.485 1.00 0.00 C ATOM 178 OD1 ASN A 12 -14.014 -3.240 2.778 1.00 0.00 O ATOM 179 ND2 ASN A 12 -12.390 -3.569 1.277 1.00 0.00 N ATOM 0 H ASN A 12 -13.184 -3.119 5.226 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.710 -4.303 5.086 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -11.492 -5.242 3.001 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.852 -5.142 4.102 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -12.885 -3.033 0.564 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -11.483 -3.985 1.064 1.00 0.00 H new ATOM 186 N VAL A 13 -9.207 -3.224 3.372 1.00 0.00 N ATOM 187 CA VAL A 13 -8.218 -2.489 2.608 1.00 0.00 C ATOM 188 C VAL A 13 -7.977 -3.217 1.293 1.00 0.00 C ATOM 189 O VAL A 13 -7.608 -4.392 1.286 1.00 0.00 O ATOM 190 CB VAL A 13 -6.947 -2.256 3.443 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.425 -3.519 4.128 1.00 0.00 C ATOM 192 CG2 VAL A 13 -5.836 -1.634 2.594 1.00 0.00 C ATOM 0 H VAL A 13 -8.890 -4.145 3.673 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.580 -1.491 2.362 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.240 -1.563 4.231 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.528 -3.279 4.698 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.189 -3.910 4.800 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -6.186 -4.269 3.374 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -4.950 -1.481 3.210 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.592 -2.302 1.768 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.173 -0.676 2.199 1.00 0.00 H new ATOM 202 N THR A 14 -8.211 -2.513 0.185 1.00 0.00 N ATOM 203 CA THR A 14 -7.849 -2.970 -1.142 1.00 0.00 C ATOM 204 C THR A 14 -6.382 -2.637 -1.394 1.00 0.00 C ATOM 205 O THR A 14 -5.898 -1.563 -1.039 1.00 0.00 O ATOM 206 CB THR A 14 -8.818 -2.394 -2.183 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.090 -2.961 -1.934 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.413 -2.714 -3.628 1.00 0.00 C ATOM 0 H THR A 14 -8.663 -1.599 0.192 1.00 0.00 H new ATOM 0 HA THR A 14 -7.945 -4.052 -1.228 1.00 0.00 H new ATOM 0 HB THR A 14 -8.814 -1.308 -2.087 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.032 -3.937 -2.003 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.139 -2.278 -4.314 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.427 -2.297 -3.830 1.00 0.00 H new ATOM 0 HG23 THR A 14 -8.385 -3.795 -3.767 1.00 0.00 H new ATOM 216 N PHE A 15 -5.684 -3.609 -1.974 1.00 0.00 N ATOM 217 CA PHE A 15 -4.297 -3.559 -2.379 1.00 0.00 C ATOM 218 C PHE A 15 -4.285 -3.558 -3.895 1.00 0.00 C ATOM 219 O PHE A 15 -5.013 -4.332 -4.514 1.00 0.00 O ATOM 220 CB PHE A 15 -3.585 -4.824 -1.891 1.00 0.00 C ATOM 221 CG PHE A 15 -3.045 -4.741 -0.485 1.00 0.00 C ATOM 222 CD1 PHE A 15 -3.923 -4.633 0.608 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.657 -4.803 -0.271 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.408 -4.544 1.910 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.149 -4.750 1.034 1.00 0.00 C ATOM 226 CZ PHE A 15 -2.021 -4.602 2.122 1.00 0.00 C ATOM 0 H PHE A 15 -6.109 -4.512 -2.185 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.800 -2.680 -1.969 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -4.280 -5.661 -1.950 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.761 -5.046 -2.570 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.991 -4.619 0.446 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.983 -4.891 -1.111 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -4.078 -4.431 2.749 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.085 -4.823 1.202 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.625 -4.533 3.125 1.00 0.00 H new ATOM 236 N ASP A 16 -3.407 -2.755 -4.481 1.00 0.00 N ATOM 237 CA ASP A 16 -3.174 -2.757 -5.902 1.00 0.00 C ATOM 238 C ASP A 16 -1.797 -3.366 -6.058 1.00 0.00 C ATOM 239 O ASP A 16 -0.890 -3.011 -5.303 1.00 0.00 O ATOM 240 CB ASP A 16 -3.121 -1.317 -6.385 1.00 0.00 C ATOM 241 CG ASP A 16 -4.433 -0.703 -6.833 1.00 0.00 C ATOM 242 OD1 ASP A 16 -5.499 -1.244 -6.478 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.304 0.320 -7.544 1.00 0.00 O ATOM 0 H ASP A 16 -2.836 -2.081 -3.971 1.00 0.00 H new ATOM 0 HA ASP A 16 -3.943 -3.294 -6.458 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.714 -0.703 -5.582 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -2.418 -1.262 -7.216 1.00 0.00 H new ATOM 248 N HIS A 17 -1.639 -4.259 -7.031 1.00 0.00 N ATOM 249 CA HIS A 17 -0.351 -4.800 -7.404 1.00 0.00 C ATOM 250 C HIS A 17 -0.027 -4.329 -8.809 1.00 0.00 C ATOM 251 O HIS A 17 0.881 -3.517 -8.986 1.00 0.00 O ATOM 252 CB HIS A 17 -0.355 -6.334 -7.273 1.00 0.00 C ATOM 253 CG HIS A 17 0.911 -6.918 -6.695 1.00 0.00 C ATOM 254 ND1 HIS A 17 0.995 -8.124 -6.039 1.00 0.00 N ATOM 255 CD2 HIS A 17 2.119 -6.285 -6.543 1.00 0.00 C ATOM 256 CE1 HIS A 17 2.213 -8.199 -5.487 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.932 -7.093 -5.745 1.00 0.00 N ATOM 0 H HIS A 17 -2.414 -4.626 -7.583 1.00 0.00 H new ATOM 0 HA HIS A 17 0.430 -4.442 -6.734 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.196 -6.630 -6.645 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.524 -6.769 -8.258 1.00 0.00 H new ATOM 0 HD1 HIS A 17 0.263 -8.832 -5.983 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.393 -5.330 -6.966 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.571 -9.039 -4.910 1.00 0.00 H new ATOM 265 N LYS A 18 -0.784 -4.799 -9.805 1.00 0.00 N ATOM 266 CA LYS A 18 -0.486 -4.434 -11.184 1.00 0.00 C ATOM 267 C LYS A 18 -0.801 -2.953 -11.344 1.00 0.00 C ATOM 268 O LYS A 18 0.078 -2.165 -11.685 1.00 0.00 O ATOM 269 CB LYS A 18 -1.260 -5.312 -12.176 1.00 0.00 C ATOM 270 CG LYS A 18 -0.934 -5.028 -13.651 1.00 0.00 C ATOM 271 CD LYS A 18 0.494 -5.467 -14.016 1.00 0.00 C ATOM 272 CE LYS A 18 0.738 -5.453 -15.534 1.00 0.00 C ATOM 273 NZ LYS A 18 0.715 -4.089 -16.101 1.00 0.00 N ATOM 0 H LYS A 18 -1.586 -5.417 -9.684 1.00 0.00 H new ATOM 0 HA LYS A 18 0.567 -4.606 -11.408 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -1.045 -6.359 -11.962 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.328 -5.167 -12.017 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -1.648 -5.550 -14.288 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.048 -3.962 -13.850 1.00 0.00 H new ATOM 0 HD2 LYS A 18 1.211 -4.806 -13.529 1.00 0.00 H new ATOM 0 HD3 LYS A 18 0.673 -6.471 -13.631 1.00 0.00 H new ATOM 0 HE2 LYS A 18 1.702 -5.915 -15.747 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -0.022 -6.060 -16.026 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 0.595 -4.144 -17.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -0.076 -3.555 -15.688 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 1.610 -3.607 -15.882 1.00 0.00 H new ATOM 287 N ALA A 19 -2.054 -2.600 -11.046 1.00 0.00 N ATOM 288 CA ALA A 19 -2.589 -1.250 -11.128 1.00 0.00 C ATOM 289 C ALA A 19 -1.656 -0.227 -10.481 1.00 0.00 C ATOM 290 O ALA A 19 -1.400 0.825 -11.067 1.00 0.00 O ATOM 291 CB ALA A 19 -3.976 -1.225 -10.478 1.00 0.00 C ATOM 0 H ALA A 19 -2.747 -3.278 -10.729 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.674 -0.968 -12.178 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.386 -0.217 -10.534 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -4.636 -1.915 -11.003 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -3.894 -1.525 -9.433 1.00 0.00 H new ATOM 297 N HIS A 20 -1.119 -0.533 -9.294 1.00 0.00 N ATOM 298 CA HIS A 20 -0.180 0.380 -8.660 1.00 0.00 C ATOM 299 C HIS A 20 1.141 0.342 -9.435 1.00 0.00 C ATOM 300 O HIS A 20 1.638 1.388 -9.856 1.00 0.00 O ATOM 301 CB HIS A 20 -0.028 0.097 -7.150 1.00 0.00 C ATOM 302 CG HIS A 20 -0.846 1.016 -6.260 1.00 0.00 C ATOM 303 ND1 HIS A 20 -2.122 1.459 -6.526 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.485 1.537 -5.038 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.511 2.206 -5.487 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.554 2.297 -4.543 1.00 0.00 N ATOM 0 H HIS A 20 -1.316 -1.385 -8.769 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.565 1.399 -8.705 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.320 -0.935 -6.954 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.024 0.188 -6.879 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.670 1.255 -7.362 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.463 1.386 -4.543 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.478 2.680 -5.413 1.00 0.00 H new ATOM 314 N ALA A 21 1.711 -0.851 -9.643 1.00 0.00 N ATOM 315 CA ALA A 21 2.987 -1.013 -10.329 1.00 0.00 C ATOM 316 C ALA A 21 3.097 -0.188 -11.610 1.00 0.00 C ATOM 317 O ALA A 21 4.157 0.387 -11.847 1.00 0.00 O ATOM 318 CB ALA A 21 3.265 -2.485 -10.624 1.00 0.00 C ATOM 0 H ALA A 21 1.294 -1.730 -9.337 1.00 0.00 H new ATOM 0 HA ALA A 21 3.745 -0.631 -9.645 1.00 0.00 H new ATOM 0 HB1 ALA A 21 4.223 -2.579 -11.136 1.00 0.00 H new ATOM 0 HB2 ALA A 21 3.297 -3.044 -9.689 1.00 0.00 H new ATOM 0 HB3 ALA A 21 2.474 -2.885 -11.258 1.00 0.00 H new ATOM 324 N GLU A 22 2.035 -0.110 -12.421 1.00 0.00 N ATOM 325 CA GLU A 22 2.069 0.659 -13.666 1.00 0.00 C ATOM 326 C GLU A 22 2.540 2.103 -13.450 1.00 0.00 C ATOM 327 O GLU A 22 3.209 2.664 -14.314 1.00 0.00 O ATOM 328 CB GLU A 22 0.711 0.650 -14.382 1.00 0.00 C ATOM 329 CG GLU A 22 0.033 -0.722 -14.328 1.00 0.00 C ATOM 330 CD GLU A 22 -0.866 -1.008 -15.521 1.00 0.00 C ATOM 331 OE1 GLU A 22 -1.376 -0.041 -16.120 1.00 0.00 O ATOM 332 OE2 GLU A 22 -0.995 -2.215 -15.827 1.00 0.00 O ATOM 0 H GLU A 22 1.144 -0.570 -12.236 1.00 0.00 H new ATOM 0 HA GLU A 22 2.799 0.161 -14.304 1.00 0.00 H new ATOM 0 HB2 GLU A 22 0.058 1.394 -13.926 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.850 0.943 -15.423 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.800 -1.494 -14.269 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.558 -0.789 -13.415 1.00 0.00 H new ATOM 339 N LYS A 23 2.174 2.707 -12.314 1.00 0.00 N ATOM 340 CA LYS A 23 2.604 4.049 -11.952 1.00 0.00 C ATOM 341 C LYS A 23 3.841 3.985 -11.056 1.00 0.00 C ATOM 342 O LYS A 23 4.846 4.631 -11.338 1.00 0.00 O ATOM 343 CB LYS A 23 1.449 4.800 -11.276 1.00 0.00 C ATOM 344 CG LYS A 23 0.316 5.072 -12.273 1.00 0.00 C ATOM 345 CD LYS A 23 -0.792 5.889 -11.599 1.00 0.00 C ATOM 346 CE LYS A 23 -1.915 6.202 -12.599 1.00 0.00 C ATOM 347 NZ LYS A 23 -3.017 6.946 -11.959 1.00 0.00 N ATOM 0 H LYS A 23 1.567 2.270 -11.620 1.00 0.00 H new ATOM 0 HA LYS A 23 2.881 4.598 -12.852 1.00 0.00 H new ATOM 0 HB2 LYS A 23 1.069 4.214 -10.439 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.813 5.742 -10.867 1.00 0.00 H new ATOM 0 HG2 LYS A 23 0.703 5.612 -13.137 1.00 0.00 H new ATOM 0 HG3 LYS A 23 -0.089 4.130 -12.642 1.00 0.00 H new ATOM 0 HD2 LYS A 23 -1.196 5.335 -10.752 1.00 0.00 H new ATOM 0 HD3 LYS A 23 -0.379 6.818 -11.205 1.00 0.00 H new ATOM 0 HE2 LYS A 23 -1.514 6.786 -13.428 1.00 0.00 H new ATOM 0 HE3 LYS A 23 -2.298 5.273 -13.020 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 -3.926 6.516 -12.224 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 -2.905 6.911 -10.926 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 -2.997 7.936 -12.276 1.00 0.00 H new ATOM 361 N LEU A 24 3.759 3.237 -9.955 1.00 0.00 N ATOM 362 CA LEU A 24 4.790 3.198 -8.938 1.00 0.00 C ATOM 363 C LEU A 24 6.117 2.629 -9.444 1.00 0.00 C ATOM 364 O LEU A 24 7.174 3.165 -9.119 1.00 0.00 O ATOM 365 CB LEU A 24 4.291 2.349 -7.769 1.00 0.00 C ATOM 366 CG LEU A 24 3.297 3.061 -6.855 1.00 0.00 C ATOM 367 CD1 LEU A 24 1.884 3.193 -7.407 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.168 2.184 -5.614 1.00 0.00 C ATOM 0 H LEU A 24 2.961 2.636 -9.749 1.00 0.00 H new ATOM 0 HA LEU A 24 4.985 4.226 -8.632 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.822 1.448 -8.164 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.148 2.029 -7.176 1.00 0.00 H new ATOM 0 HG LEU A 24 3.679 4.070 -6.699 1.00 0.00 H new ATOM 0 HD11 LEU A 24 1.257 3.713 -6.682 1.00 0.00 H new ATOM 0 HD12 LEU A 24 1.908 3.760 -8.338 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.473 2.201 -7.597 1.00 0.00 H new ATOM 0 HD21 LEU A 24 2.466 2.641 -4.917 1.00 0.00 H new ATOM 0 HD22 LEU A 24 2.803 1.198 -5.902 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.142 2.085 -5.136 1.00 0.00 H new ATOM 380 N GLY A 25 6.076 1.506 -10.164 1.00 0.00 N ATOM 381 CA GLY A 25 7.240 0.656 -10.352 1.00 0.00 C ATOM 382 C GLY A 25 7.432 -0.256 -9.137 1.00 0.00 C ATOM 383 O GLY A 25 7.080 0.107 -8.014 1.00 0.00 O ATOM 0 H GLY A 25 5.235 1.166 -10.630 1.00 0.00 H new ATOM 0 HA2 GLY A 25 7.118 0.054 -11.252 1.00 0.00 H new ATOM 0 HA3 GLY A 25 8.128 1.271 -10.498 1.00 0.00 H new ATOM 387 N CYS A 26 7.968 -1.462 -9.358 1.00 0.00 N ATOM 388 CA CYS A 26 8.170 -2.455 -8.305 1.00 0.00 C ATOM 389 C CYS A 26 9.018 -1.849 -7.184 1.00 0.00 C ATOM 390 O CYS A 26 8.645 -1.882 -6.010 1.00 0.00 O ATOM 391 CB CYS A 26 8.807 -3.720 -8.846 1.00 0.00 C ATOM 392 SG CYS A 26 8.133 -4.317 -10.429 1.00 0.00 S ATOM 0 H CYS A 26 8.274 -1.775 -10.279 1.00 0.00 H new ATOM 0 HA CYS A 26 7.196 -2.736 -7.903 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.876 -3.545 -8.968 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.696 -4.509 -8.102 1.00 0.00 H new ATOM 397 N ASP A 27 10.139 -1.247 -7.587 1.00 0.00 N ATOM 398 CA ASP A 27 11.183 -0.674 -6.750 1.00 0.00 C ATOM 399 C ASP A 27 10.700 0.474 -5.854 1.00 0.00 C ATOM 400 O ASP A 27 11.468 0.980 -5.039 1.00 0.00 O ATOM 401 CB ASP A 27 12.330 -0.194 -7.656 1.00 0.00 C ATOM 402 CG ASP A 27 12.759 -1.249 -8.666 1.00 0.00 C ATOM 403 OD1 ASP A 27 11.924 -1.517 -9.562 1.00 0.00 O ATOM 404 OD2 ASP A 27 13.882 -1.778 -8.516 1.00 0.00 O ATOM 0 H ASP A 27 10.351 -1.142 -8.579 1.00 0.00 H new ATOM 0 HA ASP A 27 11.519 -1.456 -6.069 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.017 0.705 -8.186 1.00 0.00 H new ATOM 0 HB3 ASP A 27 13.185 0.081 -7.038 1.00 0.00 H new ATOM 409 N ALA A 28 9.452 0.933 -6.015 1.00 0.00 N ATOM 410 CA ALA A 28 8.871 1.954 -5.153 1.00 0.00 C ATOM 411 C ALA A 28 8.185 1.343 -3.927 1.00 0.00 C ATOM 412 O ALA A 28 7.910 2.067 -2.972 1.00 0.00 O ATOM 413 CB ALA A 28 7.890 2.795 -5.960 1.00 0.00 C ATOM 0 H ALA A 28 8.823 0.604 -6.747 1.00 0.00 H new ATOM 0 HA ALA A 28 9.675 2.589 -4.781 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.453 3.560 -5.318 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.415 3.272 -6.788 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.099 2.155 -6.352 1.00 0.00 H new ATOM 419 N CYS A 29 7.887 0.038 -3.951 1.00 0.00 N ATOM 420 CA CYS A 29 7.359 -0.693 -2.800 1.00 0.00 C ATOM 421 C CYS A 29 8.406 -1.701 -2.327 1.00 0.00 C ATOM 422 O CYS A 29 8.719 -1.774 -1.139 1.00 0.00 O ATOM 423 CB CYS A 29 6.075 -1.406 -3.145 1.00 0.00 C ATOM 424 SG CYS A 29 4.679 -0.262 -3.339 1.00 0.00 S ATOM 0 H CYS A 29 8.008 -0.543 -4.780 1.00 0.00 H new ATOM 0 HA CYS A 29 7.139 0.019 -2.004 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.212 -1.968 -4.069 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.843 -2.129 -2.363 1.00 0.00 H new ATOM 429 N HIS A 30 8.926 -2.499 -3.260 1.00 0.00 N ATOM 430 CA HIS A 30 9.980 -3.466 -3.025 1.00 0.00 C ATOM 431 C HIS A 30 11.344 -2.817 -3.267 1.00 0.00 C ATOM 432 O HIS A 30 11.425 -1.656 -3.654 1.00 0.00 O ATOM 433 CB HIS A 30 9.769 -4.617 -4.009 1.00 0.00 C ATOM 434 CG HIS A 30 8.459 -5.336 -3.825 1.00 0.00 C ATOM 435 ND1 HIS A 30 8.216 -6.322 -2.898 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.368 -5.252 -4.649 1.00 0.00 C ATOM 437 CE1 HIS A 30 7.013 -6.841 -3.184 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.447 -6.218 -4.231 1.00 0.00 N ATOM 0 H HIS A 30 8.610 -2.484 -4.230 1.00 0.00 H new ATOM 0 HA HIS A 30 9.952 -3.827 -1.997 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.821 -4.228 -5.026 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.585 -5.332 -3.899 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.834 -6.605 -2.137 1.00 0.00 H new ATOM 0 HD2 HIS A 30 7.242 -4.564 -5.472 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.557 -7.656 -2.642 1.00 0.00 H new ATOM 446 N GLU A 31 12.413 -3.601 -3.107 1.00 0.00 N ATOM 447 CA GLU A 31 13.744 -3.305 -3.605 1.00 0.00 C ATOM 448 C GLU A 31 14.470 -4.644 -3.729 1.00 0.00 C ATOM 449 O GLU A 31 14.066 -5.613 -3.082 1.00 0.00 O ATOM 450 CB GLU A 31 14.484 -2.342 -2.665 1.00 0.00 C ATOM 451 CG GLU A 31 14.506 -2.816 -1.204 1.00 0.00 C ATOM 452 CD GLU A 31 15.510 -2.014 -0.386 1.00 0.00 C ATOM 453 OE1 GLU A 31 15.276 -0.798 -0.233 1.00 0.00 O ATOM 454 OE2 GLU A 31 16.504 -2.632 0.049 1.00 0.00 O ATOM 0 H GLU A 31 12.366 -4.489 -2.608 1.00 0.00 H new ATOM 0 HA GLU A 31 13.700 -2.804 -4.572 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.509 -2.219 -3.015 1.00 0.00 H new ATOM 0 HB3 GLU A 31 14.011 -1.361 -2.714 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.512 -2.713 -0.769 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.762 -3.875 -1.165 1.00 0.00 H new ATOM 461 N GLY A 32 15.519 -4.708 -4.554 1.00 0.00 N ATOM 462 CA GLY A 32 16.443 -5.836 -4.626 1.00 0.00 C ATOM 463 C GLY A 32 15.838 -7.093 -5.256 1.00 0.00 C ATOM 464 O GLY A 32 16.298 -7.564 -6.295 1.00 0.00 O ATOM 0 H GLY A 32 15.752 -3.958 -5.204 1.00 0.00 H new ATOM 0 HA2 GLY A 32 17.320 -5.539 -5.201 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.788 -6.075 -3.620 1.00 0.00 H new ATOM 468 N THR A 33 14.836 -7.686 -4.609 1.00 0.00 N ATOM 469 CA THR A 33 14.124 -8.873 -5.055 1.00 0.00 C ATOM 470 C THR A 33 12.734 -8.804 -4.414 1.00 0.00 C ATOM 471 O THR A 33 12.640 -8.859 -3.188 1.00 0.00 O ATOM 472 CB THR A 33 14.899 -10.127 -4.618 1.00 0.00 C ATOM 473 OG1 THR A 33 16.171 -10.158 -5.240 1.00 0.00 O ATOM 474 CG2 THR A 33 14.170 -11.420 -4.994 1.00 0.00 C ATOM 0 H THR A 33 14.486 -7.332 -3.719 1.00 0.00 H new ATOM 0 HA THR A 33 14.031 -8.922 -6.140 1.00 0.00 H new ATOM 0 HB THR A 33 14.991 -10.070 -3.533 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.656 -10.960 -4.953 1.00 0.00 H new ATOM 0 HG21 THR A 33 14.757 -12.277 -4.665 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.193 -11.441 -4.510 1.00 0.00 H new ATOM 0 HG23 THR A 33 14.040 -11.463 -6.075 1.00 0.00 H new ATOM 482 N PRO A 34 11.649 -8.654 -5.193 1.00 0.00 N ATOM 483 CA PRO A 34 10.326 -8.403 -4.647 1.00 0.00 C ATOM 484 C PRO A 34 9.719 -9.707 -4.124 1.00 0.00 C ATOM 485 O PRO A 34 8.787 -10.248 -4.706 1.00 0.00 O ATOM 486 CB PRO A 34 9.538 -7.793 -5.812 1.00 0.00 C ATOM 487 CG PRO A 34 10.143 -8.478 -7.034 1.00 0.00 C ATOM 488 CD PRO A 34 11.617 -8.616 -6.648 1.00 0.00 C ATOM 0 HA PRO A 34 10.326 -7.728 -3.792 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.470 -7.993 -5.725 1.00 0.00 H new ATOM 0 HB3 PRO A 34 9.657 -6.710 -5.856 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.682 -9.447 -7.224 1.00 0.00 H new ATOM 0 HG3 PRO A 34 10.015 -7.881 -7.937 1.00 0.00 H new ATOM 0 HD2 PRO A 34 12.048 -9.523 -7.072 1.00 0.00 H new ATOM 0 HD3 PRO A 34 12.200 -7.778 -7.029 1.00 0.00 H new ATOM 496 N ALA A 35 10.266 -10.235 -3.029 1.00 0.00 N ATOM 497 CA ALA A 35 9.895 -11.553 -2.525 1.00 0.00 C ATOM 498 C ALA A 35 8.523 -11.560 -1.850 1.00 0.00 C ATOM 499 O ALA A 35 7.785 -12.535 -1.957 1.00 0.00 O ATOM 500 CB ALA A 35 10.979 -12.059 -1.573 1.00 0.00 C ATOM 0 H ALA A 35 10.976 -9.762 -2.470 1.00 0.00 H new ATOM 0 HA ALA A 35 9.817 -12.227 -3.378 1.00 0.00 H new ATOM 0 HB1 ALA A 35 10.702 -13.044 -1.196 1.00 0.00 H new ATOM 0 HB2 ALA A 35 11.928 -12.128 -2.105 1.00 0.00 H new ATOM 0 HB3 ALA A 35 11.081 -11.367 -0.737 1.00 0.00 H new ATOM 506 N LYS A 36 8.234 -10.487 -1.113 1.00 0.00 N ATOM 507 CA LYS A 36 7.103 -10.214 -0.241 1.00 0.00 C ATOM 508 C LYS A 36 7.299 -8.828 0.381 1.00 0.00 C ATOM 509 O LYS A 36 8.370 -8.248 0.206 1.00 0.00 O ATOM 510 CB LYS A 36 6.982 -11.289 0.826 1.00 0.00 C ATOM 511 CG LYS A 36 8.170 -11.302 1.777 1.00 0.00 C ATOM 512 CD LYS A 36 8.231 -12.652 2.483 1.00 0.00 C ATOM 513 CE LYS A 36 7.114 -12.828 3.524 1.00 0.00 C ATOM 514 NZ LYS A 36 7.242 -14.096 4.271 1.00 0.00 N ATOM 0 H LYS A 36 8.872 -9.691 -1.118 1.00 0.00 H new ATOM 0 HA LYS A 36 6.175 -10.225 -0.812 1.00 0.00 H new ATOM 0 HB2 LYS A 36 6.066 -11.130 1.396 1.00 0.00 H new ATOM 0 HB3 LYS A 36 6.894 -12.264 0.347 1.00 0.00 H new ATOM 0 HG2 LYS A 36 9.094 -11.124 1.227 1.00 0.00 H new ATOM 0 HG3 LYS A 36 8.075 -10.499 2.508 1.00 0.00 H new ATOM 0 HD2 LYS A 36 8.160 -13.448 1.742 1.00 0.00 H new ATOM 0 HD3 LYS A 36 9.199 -12.758 2.973 1.00 0.00 H new ATOM 0 HE2 LYS A 36 7.137 -11.992 4.223 1.00 0.00 H new ATOM 0 HE3 LYS A 36 6.146 -12.799 3.024 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 6.468 -14.172 4.961 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 7.194 -14.896 3.608 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 8.154 -14.114 4.770 1.00 0.00 H new ATOM 528 N ILE A 37 6.303 -8.332 1.128 1.00 0.00 N ATOM 529 CA ILE A 37 6.436 -7.173 2.024 1.00 0.00 C ATOM 530 C ILE A 37 5.989 -7.481 3.468 1.00 0.00 C ATOM 531 O ILE A 37 6.213 -6.678 4.369 1.00 0.00 O ATOM 532 CB ILE A 37 5.777 -5.917 1.399 1.00 0.00 C ATOM 533 CG1 ILE A 37 6.390 -5.675 0.005 1.00 0.00 C ATOM 534 CG2 ILE A 37 5.920 -4.660 2.275 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.032 -4.337 -0.649 1.00 0.00 C ATOM 0 H ILE A 37 5.365 -8.732 1.127 1.00 0.00 H new ATOM 0 HA ILE A 37 7.496 -6.940 2.124 1.00 0.00 H new ATOM 0 HB ILE A 37 4.707 -6.108 1.319 1.00 0.00 H new ATOM 0 HG12 ILE A 37 7.475 -5.740 0.088 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.072 -6.480 -0.657 1.00 0.00 H new ATOM 0 HG21 ILE A 37 5.438 -3.816 1.782 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.447 -4.834 3.241 1.00 0.00 H new ATOM 0 HG23 ILE A 37 6.977 -4.438 2.423 1.00 0.00 H new ATOM 0 HD11 ILE A 37 6.514 -4.268 -1.624 1.00 0.00 H new ATOM 0 HD12 ILE A 37 4.951 -4.270 -0.773 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.376 -3.519 -0.016 1.00 0.00 H new ATOM 547 N ALA A 38 5.428 -8.668 3.713 1.00 0.00 N ATOM 548 CA ALA A 38 4.998 -9.138 5.028 1.00 0.00 C ATOM 549 C ALA A 38 3.951 -8.210 5.652 1.00 0.00 C ATOM 550 O ALA A 38 4.223 -7.513 6.631 1.00 0.00 O ATOM 551 CB ALA A 38 6.205 -9.356 5.951 1.00 0.00 C ATOM 0 H ALA A 38 5.256 -9.350 2.974 1.00 0.00 H new ATOM 0 HA ALA A 38 4.510 -10.103 4.894 1.00 0.00 H new ATOM 0 HB1 ALA A 38 5.860 -9.706 6.924 1.00 0.00 H new ATOM 0 HB2 ALA A 38 6.869 -10.101 5.512 1.00 0.00 H new ATOM 0 HB3 ALA A 38 6.744 -8.416 6.073 1.00 0.00 H new ATOM 557 N ILE A 39 2.741 -8.215 5.092 1.00 0.00 N ATOM 558 CA ILE A 39 1.619 -7.482 5.663 1.00 0.00 C ATOM 559 C ILE A 39 1.082 -8.190 6.919 1.00 0.00 C ATOM 560 O ILE A 39 1.183 -9.408 7.049 1.00 0.00 O ATOM 561 CB ILE A 39 0.545 -7.281 4.582 1.00 0.00 C ATOM 562 CG1 ILE A 39 1.088 -6.474 3.388 1.00 0.00 C ATOM 563 CG2 ILE A 39 -0.737 -6.643 5.128 1.00 0.00 C ATOM 564 CD1 ILE A 39 1.487 -5.024 3.698 1.00 0.00 C ATOM 0 H ILE A 39 2.516 -8.724 4.237 1.00 0.00 H new ATOM 0 HA ILE A 39 1.948 -6.497 5.993 1.00 0.00 H new ATOM 0 HB ILE A 39 0.280 -8.279 4.232 1.00 0.00 H new ATOM 0 HG12 ILE A 39 1.958 -6.994 2.986 1.00 0.00 H new ATOM 0 HG13 ILE A 39 0.331 -6.465 2.604 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -1.458 -6.526 4.319 1.00 0.00 H new ATOM 0 HG22 ILE A 39 -1.161 -7.283 5.902 1.00 0.00 H new ATOM 0 HG23 ILE A 39 -0.505 -5.666 5.552 1.00 0.00 H new ATOM 0 HD11 ILE A 39 1.856 -4.546 2.790 1.00 0.00 H new ATOM 0 HD12 ILE A 39 0.619 -4.479 4.068 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.270 -5.016 4.456 1.00 0.00 H new ATOM 576 N ASP A 40 0.534 -7.383 7.835 1.00 0.00 N ATOM 577 CA ASP A 40 -0.105 -7.741 9.104 1.00 0.00 C ATOM 578 C ASP A 40 -0.642 -6.436 9.691 1.00 0.00 C ATOM 579 O ASP A 40 -1.831 -6.218 9.899 1.00 0.00 O ATOM 580 CB ASP A 40 0.928 -8.361 10.069 1.00 0.00 C ATOM 581 CG ASP A 40 0.508 -8.232 11.534 1.00 0.00 C ATOM 582 OD1 ASP A 40 -0.358 -9.022 11.956 1.00 0.00 O ATOM 583 OD2 ASP A 40 1.047 -7.322 12.206 1.00 0.00 O ATOM 0 H ASP A 40 0.527 -6.373 7.693 1.00 0.00 H new ATOM 0 HA ASP A 40 -0.898 -8.474 8.953 1.00 0.00 H new ATOM 0 HB2 ASP A 40 1.063 -9.414 9.824 1.00 0.00 H new ATOM 0 HB3 ASP A 40 1.893 -7.874 9.926 1.00 0.00 H new ATOM 588 N LYS A 41 0.313 -5.543 9.921 1.00 0.00 N ATOM 589 CA LYS A 41 0.222 -4.240 10.541 1.00 0.00 C ATOM 590 C LYS A 41 1.676 -3.765 10.587 1.00 0.00 C ATOM 591 O LYS A 41 2.545 -4.420 10.012 1.00 0.00 O ATOM 592 CB LYS A 41 -0.405 -4.349 11.946 1.00 0.00 C ATOM 593 CG LYS A 41 -1.781 -3.679 12.007 1.00 0.00 C ATOM 594 CD LYS A 41 -2.500 -3.905 13.348 1.00 0.00 C ATOM 595 CE LYS A 41 -1.630 -3.598 14.580 1.00 0.00 C ATOM 596 NZ LYS A 41 -0.798 -4.756 14.988 1.00 0.00 N ATOM 0 H LYS A 41 1.274 -5.744 9.644 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.418 -3.542 10.001 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -0.499 -5.399 12.222 1.00 0.00 H new ATOM 0 HB3 LYS A 41 0.258 -3.886 12.677 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.666 -2.608 11.839 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -2.403 -4.064 11.198 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.393 -3.280 13.381 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.834 -4.941 13.400 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -0.983 -2.748 14.362 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.272 -3.305 15.411 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.955 -4.958 15.996 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -1.061 -5.589 14.423 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 0.206 -4.534 14.832 1.00 0.00 H new ATOM 610 N LYS A 42 1.946 -2.644 11.262 1.00 0.00 N ATOM 611 CA LYS A 42 3.280 -2.114 11.510 1.00 0.00 C ATOM 612 C LYS A 42 3.888 -1.650 10.188 1.00 0.00 C ATOM 613 O LYS A 42 3.901 -0.457 9.911 1.00 0.00 O ATOM 614 CB LYS A 42 4.119 -3.138 12.303 1.00 0.00 C ATOM 615 CG LYS A 42 5.447 -2.614 12.868 1.00 0.00 C ATOM 616 CD LYS A 42 6.560 -2.549 11.807 1.00 0.00 C ATOM 617 CE LYS A 42 7.958 -2.398 12.429 1.00 0.00 C ATOM 618 NZ LYS A 42 8.402 -3.614 13.145 1.00 0.00 N ATOM 0 H LYS A 42 1.210 -2.063 11.664 1.00 0.00 H new ATOM 0 HA LYS A 42 3.248 -1.230 12.147 1.00 0.00 H new ATOM 0 HB2 LYS A 42 3.516 -3.512 13.130 1.00 0.00 H new ATOM 0 HB3 LYS A 42 4.331 -3.987 11.654 1.00 0.00 H new ATOM 0 HG2 LYS A 42 5.292 -1.620 13.287 1.00 0.00 H new ATOM 0 HG3 LYS A 42 5.768 -3.258 13.686 1.00 0.00 H new ATOM 0 HD2 LYS A 42 6.532 -3.454 11.200 1.00 0.00 H new ATOM 0 HD3 LYS A 42 6.371 -1.710 11.138 1.00 0.00 H new ATOM 0 HE2 LYS A 42 8.676 -2.162 11.644 1.00 0.00 H new ATOM 0 HE3 LYS A 42 7.954 -1.556 13.121 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 9.415 -3.536 13.367 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 7.861 -3.714 14.028 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 8.242 -4.448 12.545 1.00 0.00 H new ATOM 632 N SER A 43 4.327 -2.591 9.354 1.00 0.00 N ATOM 633 CA SER A 43 4.825 -2.368 8.007 1.00 0.00 C ATOM 634 C SER A 43 3.840 -1.486 7.236 1.00 0.00 C ATOM 635 O SER A 43 4.192 -0.379 6.819 1.00 0.00 O ATOM 636 CB SER A 43 5.029 -3.737 7.336 1.00 0.00 C ATOM 637 OG SER A 43 5.729 -4.592 8.221 1.00 0.00 O ATOM 0 H SER A 43 4.344 -3.576 9.617 1.00 0.00 H new ATOM 0 HA SER A 43 5.781 -1.845 8.022 1.00 0.00 H new ATOM 0 HB2 SER A 43 4.065 -4.174 7.076 1.00 0.00 H new ATOM 0 HB3 SER A 43 5.587 -3.620 6.407 1.00 0.00 H new ATOM 0 HG SER A 43 5.859 -5.466 7.797 1.00 0.00 H new ATOM 643 N ALA A 44 2.593 -1.972 7.121 1.00 0.00 N ATOM 644 CA ALA A 44 1.409 -1.281 6.599 1.00 0.00 C ATOM 645 C ALA A 44 1.434 0.205 6.945 1.00 0.00 C ATOM 646 O ALA A 44 1.290 1.085 6.101 1.00 0.00 O ATOM 647 CB ALA A 44 0.175 -1.920 7.240 1.00 0.00 C ATOM 0 H ALA A 44 2.374 -2.925 7.411 1.00 0.00 H new ATOM 0 HA ALA A 44 1.390 -1.373 5.513 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.724 -1.426 6.871 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.139 -2.979 6.984 1.00 0.00 H new ATOM 0 HB3 ALA A 44 0.230 -1.811 8.323 1.00 0.00 H new ATOM 653 N HIS A 45 1.608 0.452 8.234 1.00 0.00 N ATOM 654 CA HIS A 45 1.431 1.735 8.879 1.00 0.00 C ATOM 655 C HIS A 45 2.770 2.446 9.085 1.00 0.00 C ATOM 656 O HIS A 45 2.850 3.422 9.832 1.00 0.00 O ATOM 657 CB HIS A 45 0.723 1.489 10.209 1.00 0.00 C ATOM 658 CG HIS A 45 -0.780 1.360 10.141 1.00 0.00 C ATOM 659 ND1 HIS A 45 -1.591 1.464 11.243 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.591 1.203 9.039 1.00 0.00 C ATOM 661 CE1 HIS A 45 -2.857 1.386 10.818 1.00 0.00 C ATOM 662 NE2 HIS A 45 -2.923 1.220 9.485 1.00 0.00 N ATOM 0 H HIS A 45 1.891 -0.277 8.888 1.00 0.00 H new ATOM 0 HA HIS A 45 0.830 2.391 8.249 1.00 0.00 H new ATOM 0 HB2 HIS A 45 1.127 0.578 10.651 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.968 2.307 10.886 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.285 1.580 12.209 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.262 1.088 8.017 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -3.719 1.449 11.465 1.00 0.00 H new ATOM 670 N LYS A 46 3.805 1.985 8.398 1.00 0.00 N ATOM 671 CA LYS A 46 5.038 2.703 8.228 1.00 0.00 C ATOM 672 C LYS A 46 5.220 2.857 6.716 1.00 0.00 C ATOM 673 O LYS A 46 4.408 3.519 6.063 1.00 0.00 O ATOM 674 CB LYS A 46 6.154 1.957 8.982 1.00 0.00 C ATOM 675 CG LYS A 46 7.381 2.865 9.101 1.00 0.00 C ATOM 676 CD LYS A 46 8.658 2.074 9.407 1.00 0.00 C ATOM 677 CE LYS A 46 9.849 3.022 9.613 1.00 0.00 C ATOM 678 NZ LYS A 46 10.186 3.782 8.386 1.00 0.00 N ATOM 0 H LYS A 46 3.800 1.076 7.935 1.00 0.00 H new ATOM 0 HA LYS A 46 5.054 3.704 8.658 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.806 1.665 9.973 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.416 1.041 8.453 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.513 3.419 8.172 1.00 0.00 H new ATOM 0 HG3 LYS A 46 7.213 3.599 9.889 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.511 1.468 10.301 1.00 0.00 H new ATOM 0 HD3 LYS A 46 8.871 1.387 8.588 1.00 0.00 H new ATOM 0 HE2 LYS A 46 9.619 3.720 10.418 1.00 0.00 H new ATOM 0 HE3 LYS A 46 10.718 2.445 9.930 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.995 4.407 8.576 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.432 3.119 7.624 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.367 4.354 8.096 1.00 0.00 H new ATOM 692 N ASP A 47 6.255 2.237 6.151 1.00 0.00 N ATOM 693 CA ASP A 47 6.680 2.529 4.796 1.00 0.00 C ATOM 694 C ASP A 47 5.895 1.737 3.758 1.00 0.00 C ATOM 695 O ASP A 47 5.957 2.069 2.578 1.00 0.00 O ATOM 696 CB ASP A 47 8.196 2.355 4.659 1.00 0.00 C ATOM 697 CG ASP A 47 8.986 3.111 5.718 1.00 0.00 C ATOM 698 OD1 ASP A 47 8.559 4.206 6.161 1.00 0.00 O ATOM 699 OD2 ASP A 47 9.992 2.537 6.186 1.00 0.00 O ATOM 0 H ASP A 47 6.814 1.525 6.621 1.00 0.00 H new ATOM 0 HA ASP A 47 6.453 3.575 4.591 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.440 1.295 4.721 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.506 2.696 3.671 1.00 0.00 H new ATOM 704 N ALA A 48 5.146 0.712 4.177 1.00 0.00 N ATOM 705 CA ALA A 48 4.344 -0.057 3.241 1.00 0.00 C ATOM 706 C ALA A 48 3.255 0.827 2.634 1.00 0.00 C ATOM 707 O ALA A 48 3.221 0.980 1.415 1.00 0.00 O ATOM 708 CB ALA A 48 3.744 -1.268 3.940 1.00 0.00 C ATOM 0 H ALA A 48 5.083 0.404 5.147 1.00 0.00 H new ATOM 0 HA ALA A 48 4.980 -0.414 2.431 1.00 0.00 H new ATOM 0 HB1 ALA A 48 3.145 -1.838 3.230 1.00 0.00 H new ATOM 0 HB2 ALA A 48 4.545 -1.898 4.327 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.112 -0.936 4.764 1.00 0.00 H new ATOM 714 N CYS A 49 2.357 1.382 3.465 1.00 0.00 N ATOM 715 CA CYS A 49 1.290 2.256 2.993 1.00 0.00 C ATOM 716 C CYS A 49 1.559 3.701 3.452 1.00 0.00 C ATOM 717 O CYS A 49 2.038 4.501 2.650 1.00 0.00 O ATOM 718 CB CYS A 49 -0.092 1.731 3.333 1.00 0.00 C ATOM 719 SG CYS A 49 -0.416 -0.031 2.982 1.00 0.00 S ATOM 0 H CYS A 49 2.357 1.234 4.474 1.00 0.00 H new ATOM 0 HA CYS A 49 1.296 2.265 1.903 1.00 0.00 H new ATOM 0 HB2 CYS A 49 -0.269 1.903 4.395 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.825 2.326 2.787 1.00 0.00 H new ATOM 724 N LYS A 50 1.272 4.044 4.723 1.00 0.00 N ATOM 725 CA LYS A 50 1.373 5.391 5.292 1.00 0.00 C ATOM 726 C LYS A 50 2.461 6.330 4.737 1.00 0.00 C ATOM 727 O LYS A 50 2.168 7.513 4.566 1.00 0.00 O ATOM 728 CB LYS A 50 1.491 5.318 6.823 1.00 0.00 C ATOM 729 CG LYS A 50 0.125 5.299 7.523 1.00 0.00 C ATOM 730 CD LYS A 50 0.348 5.354 9.040 1.00 0.00 C ATOM 731 CE LYS A 50 -0.946 5.579 9.820 1.00 0.00 C ATOM 732 NZ LYS A 50 -0.709 5.550 11.280 1.00 0.00 N ATOM 0 H LYS A 50 0.951 3.357 5.405 1.00 0.00 H new ATOM 0 HA LYS A 50 0.442 5.857 4.969 1.00 0.00 H new ATOM 0 HB2 LYS A 50 2.048 4.422 7.098 1.00 0.00 H new ATOM 0 HB3 LYS A 50 2.066 6.173 7.180 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.477 6.148 7.199 1.00 0.00 H new ATOM 0 HG3 LYS A 50 -0.425 4.397 7.254 1.00 0.00 H new ATOM 0 HD2 LYS A 50 0.808 4.422 9.369 1.00 0.00 H new ATOM 0 HD3 LYS A 50 1.050 6.155 9.271 1.00 0.00 H new ATOM 0 HE2 LYS A 50 -1.379 6.539 9.539 1.00 0.00 H new ATOM 0 HE3 LYS A 50 -1.672 4.811 9.553 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 -1.607 5.706 11.781 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 -0.318 4.625 11.550 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 -0.035 6.299 11.537 1.00 0.00 H new ATOM 746 N THR A 51 3.715 5.897 4.567 1.00 0.00 N ATOM 747 CA THR A 51 4.754 6.813 4.088 1.00 0.00 C ATOM 748 C THR A 51 4.492 7.308 2.656 1.00 0.00 C ATOM 749 O THR A 51 4.713 8.491 2.395 1.00 0.00 O ATOM 750 CB THR A 51 6.164 6.217 4.259 1.00 0.00 C ATOM 751 OG1 THR A 51 6.357 5.786 5.601 1.00 0.00 O ATOM 752 CG2 THR A 51 7.261 7.238 3.943 1.00 0.00 C ATOM 0 H THR A 51 4.029 4.944 4.748 1.00 0.00 H new ATOM 0 HA THR A 51 4.708 7.699 4.721 1.00 0.00 H new ATOM 0 HB THR A 51 6.235 5.382 3.562 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.192 5.277 5.664 1.00 0.00 H new ATOM 0 HG21 THR A 51 8.239 6.775 4.077 1.00 0.00 H new ATOM 0 HG22 THR A 51 7.157 7.576 2.912 1.00 0.00 H new ATOM 0 HG23 THR A 51 7.169 8.091 4.615 1.00 0.00 H new ATOM 760 N CYS A 52 4.028 6.450 1.735 1.00 0.00 N ATOM 761 CA CYS A 52 3.615 6.924 0.409 1.00 0.00 C ATOM 762 C CYS A 52 2.208 7.523 0.555 1.00 0.00 C ATOM 763 O CYS A 52 1.791 7.823 1.673 1.00 0.00 O ATOM 764 CB CYS A 52 3.716 5.824 -0.624 1.00 0.00 C ATOM 765 SG CYS A 52 3.778 6.491 -2.331 1.00 0.00 S ATOM 0 H CYS A 52 3.931 5.445 1.880 1.00 0.00 H new ATOM 0 HA CYS A 52 4.283 7.701 0.038 1.00 0.00 H new ATOM 0 HB2 CYS A 52 4.609 5.229 -0.434 1.00 0.00 H new ATOM 0 HB3 CYS A 52 2.861 5.155 -0.527 1.00 0.00 H new ATOM 770 N HIS A 53 1.479 7.765 -0.537 1.00 0.00 N ATOM 771 CA HIS A 53 0.217 8.507 -0.555 1.00 0.00 C ATOM 772 C HIS A 53 0.442 9.992 -0.247 1.00 0.00 C ATOM 773 O HIS A 53 0.028 10.827 -1.045 1.00 0.00 O ATOM 774 CB HIS A 53 -0.879 7.876 0.326 1.00 0.00 C ATOM 775 CG HIS A 53 -1.398 6.544 -0.154 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.607 5.995 0.204 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.889 5.779 -1.169 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.821 4.935 -0.592 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.797 4.754 -1.443 1.00 0.00 N ATOM 0 H HIS A 53 1.760 7.440 -1.462 1.00 0.00 H new ATOM 0 HA HIS A 53 -0.169 8.439 -1.572 1.00 0.00 H new ATOM 0 HB2 HIS A 53 -0.486 7.753 1.335 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.715 8.572 0.392 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -3.228 6.332 0.940 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.053 5.941 -1.672 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.701 4.310 -0.553 1.00 0.00 H new ATOM 787 N LYS A 54 1.134 10.326 0.846 1.00 0.00 N ATOM 788 CA LYS A 54 1.492 11.691 1.214 1.00 0.00 C ATOM 789 C LYS A 54 2.044 12.464 0.017 1.00 0.00 C ATOM 790 O LYS A 54 1.585 13.561 -0.285 1.00 0.00 O ATOM 791 CB LYS A 54 2.488 11.652 2.375 1.00 0.00 C ATOM 792 CG LYS A 54 1.825 11.071 3.629 1.00 0.00 C ATOM 793 CD LYS A 54 2.846 11.004 4.767 1.00 0.00 C ATOM 794 CE LYS A 54 2.159 10.553 6.061 1.00 0.00 C ATOM 795 NZ LYS A 54 3.134 10.361 7.152 1.00 0.00 N ATOM 0 H LYS A 54 1.468 9.632 1.515 1.00 0.00 H new ATOM 0 HA LYS A 54 0.597 12.223 1.537 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.353 11.048 2.100 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.854 12.658 2.582 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.977 11.689 3.924 1.00 0.00 H new ATOM 0 HG3 LYS A 54 1.435 10.075 3.418 1.00 0.00 H new ATOM 0 HD2 LYS A 54 3.646 10.310 4.509 1.00 0.00 H new ATOM 0 HD3 LYS A 54 3.307 11.981 4.911 1.00 0.00 H new ATOM 0 HE2 LYS A 54 1.419 11.296 6.359 1.00 0.00 H new ATOM 0 HE3 LYS A 54 1.622 9.621 5.883 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 2.636 10.056 8.013 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 3.825 9.635 6.876 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 3.629 11.257 7.337 1.00 0.00 H new ATOM 809 N SER A 55 2.998 11.877 -0.705 1.00 0.00 N ATOM 810 CA SER A 55 3.594 12.487 -1.885 1.00 0.00 C ATOM 811 C SER A 55 2.676 12.451 -3.117 1.00 0.00 C ATOM 812 O SER A 55 3.182 12.387 -4.235 1.00 0.00 O ATOM 813 CB SER A 55 4.905 11.746 -2.174 1.00 0.00 C ATOM 814 OG SER A 55 5.583 11.478 -0.959 1.00 0.00 O ATOM 0 H SER A 55 3.379 10.958 -0.483 1.00 0.00 H new ATOM 0 HA SER A 55 3.767 13.543 -1.680 1.00 0.00 H new ATOM 0 HB2 SER A 55 4.698 10.813 -2.699 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.536 12.347 -2.828 1.00 0.00 H new ATOM 0 HG SER A 55 6.419 11.003 -1.149 1.00 0.00 H new ATOM 820 N ASN A 56 1.347 12.442 -2.947 1.00 0.00 N ATOM 821 CA ASN A 56 0.378 12.292 -4.027 1.00 0.00 C ATOM 822 C ASN A 56 -0.905 13.028 -3.640 1.00 0.00 C ATOM 823 O ASN A 56 -1.046 13.493 -2.511 1.00 0.00 O ATOM 824 CB ASN A 56 0.058 10.811 -4.305 1.00 0.00 C ATOM 825 CG ASN A 56 1.296 9.951 -4.539 1.00 0.00 C ATOM 826 OD1 ASN A 56 1.714 9.740 -5.672 1.00 0.00 O ATOM 827 ND2 ASN A 56 1.877 9.418 -3.466 1.00 0.00 N ATOM 0 H ASN A 56 0.911 12.542 -2.030 1.00 0.00 H new ATOM 0 HA ASN A 56 0.806 12.714 -4.936 1.00 0.00 H new ATOM 0 HB2 ASN A 56 -0.502 10.405 -3.463 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.590 10.746 -5.179 1.00 0.00 H new ATOM 0 HD21 ASN A 56 2.693 8.816 -3.574 1.00 0.00 H new ATOM 0 HD22 ASN A 56 1.506 9.612 -2.536 1.00 0.00 H new ATOM 834 N ASN A 57 -1.841 13.131 -4.585 1.00 0.00 N ATOM 835 CA ASN A 57 -3.141 13.768 -4.405 1.00 0.00 C ATOM 836 C ASN A 57 -4.211 12.722 -4.075 1.00 0.00 C ATOM 837 O ASN A 57 -3.924 11.529 -3.998 1.00 0.00 O ATOM 838 CB ASN A 57 -3.503 14.509 -5.701 1.00 0.00 C ATOM 839 CG ASN A 57 -3.753 13.531 -6.848 1.00 0.00 C ATOM 840 OD1 ASN A 57 -2.914 12.677 -7.126 1.00 0.00 O ATOM 841 ND2 ASN A 57 -4.901 13.629 -7.512 1.00 0.00 N ATOM 0 H ASN A 57 -1.708 12.761 -5.526 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.094 14.472 -3.574 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.393 15.117 -5.538 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -2.696 15.190 -5.970 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -5.105 12.984 -8.276 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.578 14.349 -7.257 1.00 0.00 H new ATOM 848 N GLY A 58 -5.461 13.171 -3.928 1.00 0.00 N ATOM 849 CA GLY A 58 -6.627 12.309 -3.786 1.00 0.00 C ATOM 850 C GLY A 58 -6.927 12.031 -2.309 1.00 0.00 C ATOM 851 O GLY A 58 -7.350 12.952 -1.615 1.00 0.00 O ATOM 0 H GLY A 58 -5.690 14.165 -3.905 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -7.491 12.780 -4.254 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -6.454 11.368 -4.309 1.00 0.00 H new ATOM 855 N PRO A 59 -6.751 10.792 -1.818 1.00 0.00 N ATOM 856 CA PRO A 59 -6.987 10.446 -0.424 1.00 0.00 C ATOM 857 C PRO A 59 -5.926 11.074 0.478 1.00 0.00 C ATOM 858 O PRO A 59 -6.062 12.222 0.889 1.00 0.00 O ATOM 859 CB PRO A 59 -7.053 8.914 -0.395 1.00 0.00 C ATOM 860 CG PRO A 59 -6.198 8.476 -1.585 1.00 0.00 C ATOM 861 CD PRO A 59 -6.399 9.608 -2.593 1.00 0.00 C ATOM 0 HA PRO A 59 -7.919 10.847 -0.025 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.663 8.517 0.542 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -8.079 8.558 -0.490 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -5.150 8.364 -1.308 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -6.526 7.517 -1.986 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -5.491 9.778 -3.172 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.188 9.360 -3.303 1.00 0.00 H new ATOM 869 N THR A 60 -4.911 10.295 0.845 1.00 0.00 N ATOM 870 CA THR A 60 -3.871 10.639 1.810 1.00 0.00 C ATOM 871 C THR A 60 -4.405 11.372 3.054 1.00 0.00 C ATOM 872 O THR A 60 -3.714 12.219 3.621 1.00 0.00 O ATOM 873 CB THR A 60 -2.697 11.358 1.119 1.00 0.00 C ATOM 874 OG1 THR A 60 -1.660 11.503 2.063 1.00 0.00 O ATOM 875 CG2 THR A 60 -3.031 12.726 0.513 1.00 0.00 C ATOM 0 H THR A 60 -4.786 9.360 0.457 1.00 0.00 H new ATOM 0 HA THR A 60 -3.478 9.704 2.209 1.00 0.00 H new ATOM 0 HB THR A 60 -2.410 10.737 0.270 1.00 0.00 H new ATOM 0 HG1 THR A 60 -2.031 11.833 2.908 1.00 0.00 H new ATOM 0 HG21 THR A 60 -2.138 13.147 0.051 1.00 0.00 H new ATOM 0 HG22 THR A 60 -3.809 12.610 -0.242 1.00 0.00 H new ATOM 0 HG23 THR A 60 -3.384 13.395 1.298 1.00 0.00 H new ATOM 883 N LYS A 61 -5.611 11.012 3.508 1.00 0.00 N ATOM 884 CA LYS A 61 -6.304 11.677 4.608 1.00 0.00 C ATOM 885 C LYS A 61 -6.981 10.641 5.507 1.00 0.00 C ATOM 886 O LYS A 61 -8.131 10.799 5.912 1.00 0.00 O ATOM 887 CB LYS A 61 -7.211 12.794 4.079 1.00 0.00 C ATOM 888 CG LYS A 61 -8.332 12.228 3.219 1.00 0.00 C ATOM 889 CD LYS A 61 -9.016 13.341 2.416 1.00 0.00 C ATOM 890 CE LYS A 61 -10.142 12.807 1.519 1.00 0.00 C ATOM 891 NZ LYS A 61 -11.159 12.043 2.273 1.00 0.00 N ATOM 0 H LYS A 61 -6.139 10.235 3.111 1.00 0.00 H new ATOM 0 HA LYS A 61 -5.594 12.190 5.256 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.635 13.349 4.916 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -6.621 13.500 3.494 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -7.931 11.476 2.539 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -9.065 11.727 3.852 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -9.423 14.083 3.103 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -8.274 13.849 1.800 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -10.624 13.643 1.012 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -9.713 12.169 0.746 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -11.968 11.837 1.653 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -10.744 11.150 2.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -11.481 12.604 3.088 1.00 0.00 H new ATOM 905 N CYS A 62 -6.234 9.568 5.786 1.00 0.00 N ATOM 906 CA CYS A 62 -6.590 8.420 6.614 1.00 0.00 C ATOM 907 C CYS A 62 -7.746 7.604 6.030 1.00 0.00 C ATOM 908 O CYS A 62 -7.552 6.464 5.605 1.00 0.00 O ATOM 909 CB CYS A 62 -6.824 8.833 8.050 1.00 0.00 C ATOM 910 SG CYS A 62 -7.160 7.404 9.142 1.00 0.00 S ATOM 0 H CYS A 62 -5.291 9.476 5.407 1.00 0.00 H new ATOM 0 HA CYS A 62 -5.735 7.744 6.613 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -5.950 9.370 8.418 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -7.665 9.525 8.094 1.00 0.00 H new ATOM 915 N GLY A 63 -8.929 8.213 5.941 1.00 0.00 N ATOM 916 CA GLY A 63 -10.060 7.692 5.194 1.00 0.00 C ATOM 917 C GLY A 63 -9.725 7.706 3.704 1.00 0.00 C ATOM 918 O GLY A 63 -10.108 8.634 2.985 1.00 0.00 O ATOM 0 H GLY A 63 -9.126 9.103 6.399 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.289 6.677 5.518 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -10.947 8.296 5.385 1.00 0.00 H new ATOM 922 N GLY A 64 -8.965 6.695 3.275 1.00 0.00 N ATOM 923 CA GLY A 64 -8.523 6.491 1.905 1.00 0.00 C ATOM 924 C GLY A 64 -8.609 5.014 1.532 1.00 0.00 C ATOM 925 O GLY A 64 -9.427 4.631 0.703 1.00 0.00 O ATOM 0 H GLY A 64 -8.629 5.967 3.906 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -9.139 7.080 1.226 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.497 6.842 1.791 1.00 0.00 H new ATOM 929 N CYS A 65 -7.755 4.190 2.148 1.00 0.00 N ATOM 930 CA CYS A 65 -7.645 2.756 1.874 1.00 0.00 C ATOM 931 C CYS A 65 -8.380 1.925 2.938 1.00 0.00 C ATOM 932 O CYS A 65 -8.169 0.722 3.042 1.00 0.00 O ATOM 933 CB CYS A 65 -6.179 2.399 1.789 1.00 0.00 C ATOM 934 SG CYS A 65 -5.505 2.351 3.474 1.00 0.00 S ATOM 0 H CYS A 65 -7.107 4.510 2.867 1.00 0.00 H new ATOM 0 HA CYS A 65 -8.126 2.522 0.924 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -6.051 1.433 1.301 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.644 3.133 1.187 1.00 0.00 H new ATOM 939 N HIS A 66 -9.247 2.561 3.728 1.00 0.00 N ATOM 940 CA HIS A 66 -10.088 1.925 4.728 1.00 0.00 C ATOM 941 C HIS A 66 -11.462 2.577 4.606 1.00 0.00 C ATOM 942 O HIS A 66 -11.551 3.800 4.717 1.00 0.00 O ATOM 943 CB HIS A 66 -9.509 2.180 6.125 1.00 0.00 C ATOM 944 CG HIS A 66 -8.273 1.386 6.465 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.217 0.018 6.626 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.115 1.911 6.972 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.040 -0.262 7.221 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.333 0.860 7.465 1.00 0.00 N ATOM 0 H HIS A 66 -9.383 3.571 3.682 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.146 0.847 4.579 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.276 3.241 6.215 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.278 1.959 6.865 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -8.931 -0.655 6.348 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -6.850 2.958 6.989 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.706 -1.258 7.470 1.00 0.00 H new ATOM 956 N ILE A 67 -12.507 1.788 4.336 1.00 0.00 N ATOM 957 CA ILE A 67 -13.869 2.273 4.157 1.00 0.00 C ATOM 958 C ILE A 67 -14.810 1.337 4.920 1.00 0.00 C ATOM 959 O ILE A 67 -14.680 0.123 4.789 1.00 0.00 O ATOM 960 CB ILE A 67 -14.240 2.327 2.658 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.277 3.201 1.830 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.665 2.880 2.489 1.00 0.00 C ATOM 963 CD1 ILE A 67 -12.148 2.390 1.184 1.00 0.00 C ATOM 0 H ILE A 67 -12.423 0.777 4.235 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.958 3.287 4.546 1.00 0.00 H new ATOM 0 HB ILE A 67 -14.169 1.304 2.287 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -13.839 3.717 1.052 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -12.846 3.968 2.473 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.919 2.915 1.429 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -16.371 2.233 3.010 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.717 3.885 2.908 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -11.501 3.057 0.614 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -11.565 1.895 1.961 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -12.574 1.640 0.517 1.00 0.00 H new ATOM 975 N LYS A 68 -15.750 1.921 5.675 1.00 0.00 N ATOM 976 CA LYS A 68 -16.803 1.252 6.430 1.00 0.00 C ATOM 977 C LYS A 68 -16.246 0.637 7.712 1.00 0.00 C ATOM 978 O LYS A 68 -16.388 1.269 8.782 1.00 0.00 O ATOM 979 CB LYS A 68 -17.590 0.255 5.553 1.00 0.00 C ATOM 980 CG LYS A 68 -18.989 -0.142 6.069 1.00 0.00 C ATOM 981 CD LYS A 68 -19.006 -1.148 7.239 1.00 0.00 C ATOM 982 CE LYS A 68 -18.950 -0.485 8.629 1.00 0.00 C ATOM 983 NZ LYS A 68 -17.793 -0.944 9.430 1.00 0.00 N ATOM 984 OXT LYS A 68 -15.887 -0.561 7.693 1.00 0.00 O ATOM 0 H LYS A 68 -15.793 2.935 5.777 1.00 0.00 H new ATOM 0 HA LYS A 68 -17.533 1.999 6.742 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -17.700 0.686 4.558 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -16.994 -0.651 5.444 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -19.511 0.762 6.383 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -19.556 -0.566 5.240 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -19.909 -1.754 7.172 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -18.159 -1.826 7.136 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -18.899 0.597 8.510 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -19.871 -0.703 9.169 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -17.407 -0.145 9.972 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -18.099 -1.691 10.086 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -17.059 -1.319 8.796 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.718 -6.671 -5.044 1.00 0.00 FE HETATM 1000 CHA HEC A 69 4.316 -9.269 -2.761 1.00 0.00 C HETATM 1001 CHB HEC A 69 6.279 -8.779 -7.253 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.964 -4.032 -7.294 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.235 -4.498 -2.745 1.00 0.00 C HETATM 1004 NA HEC A 69 5.226 -8.653 -5.006 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.962 -9.515 -3.976 1.00 0.00 C HETATM 1006 C2A HEC A 69 5.438 -10.812 -4.376 1.00 0.00 C HETATM 1007 C3A HEC A 69 6.029 -10.680 -5.612 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.854 -9.306 -6.027 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.775 -11.765 -6.353 1.00 0.00 C HETATM 1010 CAA HEC A 69 5.196 -12.098 -3.625 1.00 0.00 C HETATM 1011 CBA HEC A 69 3.718 -12.517 -3.604 1.00 0.00 C HETATM 1012 CGA HEC A 69 3.079 -12.422 -4.987 1.00 0.00 C HETATM 1013 O1A HEC A 69 2.176 -11.568 -5.143 1.00 0.00 O HETATM 1014 O2A HEC A 69 3.515 -13.196 -5.865 1.00 0.00 O HETATM 1015 NB HEC A 69 5.493 -6.443 -6.927 1.00 0.00 N HETATM 1016 C1B HEC A 69 6.093 -7.443 -7.630 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.522 -6.888 -8.892 1.00 0.00 C HETATM 1018 C3B HEC A 69 6.151 -5.558 -8.912 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.486 -5.282 -7.657 1.00 0.00 C HETATM 1020 CMB HEC A 69 7.235 -7.659 -9.979 1.00 0.00 C HETATM 1021 CAB HEC A 69 6.376 -4.568 -10.045 1.00 0.00 C HETATM 1022 CBB HEC A 69 5.593 -4.925 -11.308 1.00 0.00 C HETATM 1023 NC HEC A 69 4.211 -4.622 -5.017 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.413 -3.750 -6.049 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.917 -2.454 -5.635 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.548 -2.575 -4.314 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.635 -3.974 -3.968 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.784 -1.199 -6.478 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.300 -1.444 -3.335 1.00 0.00 C HETATM 1030 CBC HEC A 69 1.950 -0.757 -3.529 1.00 0.00 C HETATM 1031 ND HEC A 69 3.903 -6.856 -3.105 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.366 -5.834 -2.393 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.919 -6.365 -1.133 1.00 0.00 C HETATM 1034 C3D HEC A 69 3.237 -7.703 -1.108 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.846 -8.014 -2.382 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.213 -5.580 -0.058 1.00 0.00 C HETATM 1037 CAD HEC A 69 3.097 -8.604 0.097 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.673 -9.094 0.372 1.00 0.00 C HETATM 1039 CGD HEC A 69 1.480 -9.520 1.827 1.00 0.00 C HETATM 1040 O1D HEC A 69 0.309 -9.796 2.158 1.00 0.00 O HETATM 1041 O2D HEC A 69 2.481 -9.532 2.585 1.00 0.00 O HETATM 0 HMD3 HEC A 69 2.852 -4.762 0.275 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.283 -5.174 -0.455 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 1.992 -6.235 0.785 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.764 -0.909 -6.856 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 3.115 -1.393 -7.316 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.377 -0.392 -5.868 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 8.174 -8.053 -9.590 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.606 -8.484 -10.312 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.440 -6.997 -10.820 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 7.623 -12.097 -5.755 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 6.107 -12.607 -6.534 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 7.133 -11.375 -7.306 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.965 -8.301 0.130 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 1.447 -9.935 -0.284 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 1.897 -0.337 -4.533 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.149 -1.485 -3.397 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 1.839 0.042 -2.795 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.901 -5.909 -11.661 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 4.526 -4.937 -11.084 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 5.793 -4.184 -12.082 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 3.636 -13.540 -3.236 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 3.171 -11.882 -2.907 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.744 -9.471 -0.038 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 3.458 -8.070 0.976 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.786 -12.894 -4.080 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 5.550 -11.985 -2.600 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.791 -3.818 -2.018 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.992 -3.232 -8.034 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.783 -9.446 -7.953 1.00 0.00 H new HETATM 0 HHA HEC A 69 4.173 -10.103 -2.074 1.00 0.00 H new HETATM 0 H2D HEC A 69 2.441 -10.319 3.167 1.00 0.00 H new HETATM 0 H2A HEC A 69 2.896 -13.212 -6.624 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.694 3.435 -2.898 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -4.136 5.252 -4.529 1.00 0.00 C HETATM 1076 CHB HEC A 70 -4.112 1.416 -1.404 1.00 0.00 C HETATM 1077 CHC HEC A 70 0.740 1.870 -0.934 1.00 0.00 C HETATM 1078 CHD HEC A 70 0.814 5.341 -4.378 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.755 3.338 -2.964 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.542 4.189 -3.699 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.911 3.769 -3.497 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.899 2.672 -2.665 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.526 2.413 -2.301 1.00 0.00 C HETATM 1084 CMA HEC A 70 -7.132 1.921 -2.211 1.00 0.00 C HETATM 1085 CAA HEC A 70 -7.161 4.379 -4.084 1.00 0.00 C HETATM 1086 CBA HEC A 70 -7.649 3.672 -5.351 1.00 0.00 C HETATM 1087 CGA HEC A 70 -9.137 3.928 -5.541 1.00 0.00 C HETATM 1088 O1A HEC A 70 -9.915 3.216 -4.870 1.00 0.00 O HETATM 1089 O2A HEC A 70 -9.467 4.853 -6.312 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.684 1.922 -1.429 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.788 1.260 -0.982 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.362 0.348 0.058 1.00 0.00 C HETATM 1093 C3B HEC A 70 -1.007 0.533 0.254 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.580 1.492 -0.741 1.00 0.00 C HETATM 1095 CMB HEC A 70 -3.257 -0.604 0.812 1.00 0.00 C HETATM 1096 CAB HEC A 70 -0.095 -0.248 1.198 1.00 0.00 C HETATM 1097 CBB HEC A 70 -0.067 -1.739 0.867 1.00 0.00 C HETATM 1098 NC HEC A 70 0.410 3.524 -2.742 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.161 2.785 -1.882 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.549 3.098 -2.105 1.00 0.00 C HETATM 1101 C3C HEC A 70 2.580 4.142 -3.008 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.213 4.369 -3.448 1.00 0.00 C HETATM 1103 CMC HEC A 70 3.719 2.419 -1.420 1.00 0.00 C HETATM 1104 CAC HEC A 70 3.777 4.995 -3.388 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.168 4.343 -3.367 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.667 5.031 -4.215 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.529 5.631 -4.690 1.00 0.00 C HETATM 1108 C2D HEC A 70 -0.960 6.642 -5.631 1.00 0.00 C HETATM 1109 C3D HEC A 70 -2.337 6.695 -5.592 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.788 5.607 -4.749 1.00 0.00 C HETATM 1111 CMD HEC A 70 -0.085 7.434 -6.571 1.00 0.00 C HETATM 1112 CAD HEC A 70 -3.191 7.773 -6.231 1.00 0.00 C HETATM 1113 CBD HEC A 70 -3.216 7.774 -7.765 1.00 0.00 C HETATM 1114 CGD HEC A 70 -3.801 6.497 -8.351 1.00 0.00 C HETATM 1115 O1D HEC A 70 -3.422 6.188 -9.500 1.00 0.00 O HETATM 1116 O2D HEC A 70 -4.634 5.873 -7.661 1.00 0.00 O HETATM 0 HMD3 HEC A 70 0.645 8.004 -5.996 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 0.436 6.753 -7.244 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -0.702 8.118 -7.153 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 3.642 2.561 -0.342 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 3.705 1.353 -1.647 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 4.652 2.854 -1.778 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -4.029 -0.040 1.336 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.725 -1.295 0.111 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.664 -1.166 1.534 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.790 2.598 -1.665 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.658 1.526 -3.080 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.838 1.098 -1.560 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -3.799 8.627 -8.113 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -2.201 7.907 -8.139 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.386 3.984 -2.361 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.188 3.505 -4.064 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 5.918 5.077 -3.661 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -1.073 -2.149 0.951 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.298 -1.879 -0.150 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.594 -2.254 1.564 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -7.095 4.033 -6.217 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -7.461 2.601 -5.277 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -4.213 7.664 -5.869 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -2.833 8.745 -5.890 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -7.953 4.355 -3.336 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -6.971 5.428 -4.313 1.00 0.00 H new HETATM 0 HHD HEC A 70 1.592 5.907 -4.891 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.497 1.415 -0.295 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.862 0.727 -1.016 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.908 5.835 -5.031 1.00 0.00 H new HETATM 0 H2D HEC A 70 -4.954 5.093 -8.161 1.00 0.00 H new HETATM 0 H2A HEC A 70 -10.426 4.792 -6.505 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.639 1.046 8.485 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.735 -2.279 9.492 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.420 2.027 11.276 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.216 4.345 7.539 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.231 0.082 5.438 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.456 0.044 10.092 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.348 -1.307 10.308 1.00 0.00 C HETATM 1156 C2A HEC A 71 -6.023 -1.584 11.557 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.440 -0.383 12.084 1.00 0.00 C HETATM 1158 C4A HEC A 71 -6.139 0.653 11.118 1.00 0.00 C HETATM 1159 CMA HEC A 71 -6.957 -0.207 13.494 1.00 0.00 C HETATM 1160 CAA HEC A 71 -6.320 -2.941 12.159 1.00 0.00 C HETATM 1161 CBA HEC A 71 -7.675 -3.476 11.691 1.00 0.00 C HETATM 1162 CGA HEC A 71 -8.062 -4.795 12.344 1.00 0.00 C HETATM 1163 O1A HEC A 71 -8.800 -5.556 11.679 1.00 0.00 O HETATM 1164 O2A HEC A 71 -7.699 -4.998 13.520 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.231 2.858 9.255 1.00 0.00 N HETATM 1166 C1B HEC A 71 -5.971 3.022 10.392 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.184 4.445 10.562 1.00 0.00 C HETATM 1168 C3B HEC A 71 -5.580 5.086 9.501 1.00 0.00 C HETATM 1169 C4B HEC A 71 -4.940 4.071 8.701 1.00 0.00 C HETATM 1170 CMB HEC A 71 -6.922 5.104 11.703 1.00 0.00 C HETATM 1171 CAB HEC A 71 -5.542 6.569 9.183 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.440 7.307 9.940 1.00 0.00 C HETATM 1173 NC HEC A 71 -3.815 2.037 6.820 1.00 0.00 N HETATM 1174 C1C HEC A 71 -3.775 3.378 6.671 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.204 3.667 5.383 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.199 2.481 4.687 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.362 1.441 5.682 1.00 0.00 C HETATM 1178 CMC HEC A 71 -2.870 5.037 4.840 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.699 2.314 3.265 1.00 0.00 C HETATM 1180 CBC HEC A 71 -3.300 3.395 2.253 1.00 0.00 C HETATM 1181 ND HEC A 71 -4.000 -0.762 7.658 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.459 -0.894 6.411 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.115 -2.279 6.241 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.525 -2.960 7.365 1.00 0.00 C HETATM 1185 C4D HEC A 71 -4.116 -1.987 8.263 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.353 -2.842 5.073 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.445 -4.462 7.543 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.160 -5.225 6.426 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.287 -6.702 6.751 1.00 0.00 C HETATM 1190 O1D HEC A 71 -5.396 -7.228 6.525 1.00 0.00 O HETATM 1191 O2D HEC A 71 -3.277 -7.270 7.215 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -2.901 -2.645 4.152 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.371 -2.372 5.018 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.233 -3.918 5.201 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -3.776 5.642 4.796 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -2.143 5.520 5.493 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -2.450 4.939 3.839 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -7.950 4.743 11.728 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -6.429 4.861 12.644 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -6.921 6.185 11.561 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -7.840 -0.829 13.638 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -6.185 -0.503 14.204 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -7.219 0.838 13.658 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -5.151 -4.799 6.271 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -3.611 -5.103 5.492 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -3.680 4.361 2.584 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -2.214 3.439 2.177 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -3.723 3.154 1.278 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.601 7.200 11.013 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.471 6.884 9.675 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.460 8.364 9.673 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -8.444 -2.734 11.905 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -7.651 -3.608 10.609 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.399 -4.765 7.573 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.884 -4.734 8.503 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -5.534 -3.644 11.881 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -6.312 -2.868 13.247 1.00 0.00 H new HETATM 0 HHD HEC A 71 -2.936 -0.240 4.439 1.00 0.00 H new HETATM 0 HHC HEC A 71 -3.988 5.386 7.308 1.00 0.00 H new HETATM 0 HHB HEC A 71 -7.020 2.334 12.133 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.741 -3.315 9.832 1.00 0.00 H new HETATM 0 H2D HEC A 71 -3.536 -8.132 7.604 1.00 0.00 H new HETATM 0 H2A HEC A 71 -8.082 -5.842 13.840 1.00 0.00 H new