USER MOD reduce.3.24.130724 H: found=0, std=0, add=588, rem=0, adj=25 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 57 ASN : amide:sc= 1.06 X(o=2.1,f=2.1) USER MOD Set 1.2: A 70 HEC O2D : rot 165:sc= 1.07 USER MOD Single : A 1 ALA N :NH3+ -120:sc= 0.456 (180deg=0.00454) USER MOD Single : A 5 THR OG1 : rot 180:sc= 0.0203 USER MOD Single : A 6 TYR OH : rot -118:sc= 1.22 USER MOD Single : A 8 ASN : amide:sc= 1.62 K(o=1.6,f=-3!) USER MOD Single : A 9 LYS NZ :NH3+ 173:sc= 0 (180deg=-0.0409) USER MOD Single : A 10 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 12 ASN : amide:sc= -0.0513 K(o=-0.051,f=-2.8!) USER MOD Single : A 14 THR OG1 : rot 180:sc= 0 USER MOD Single : A 18 LYS NZ :NH3+ -176:sc= 1.43 (180deg=1.28) USER MOD Single : A 23 LYS NZ :NH3+ 169:sc= 1.04 (180deg=0.646) USER MOD Single : A 33 THR OG1 : rot 78:sc= 0.89 USER MOD Single : A 36 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00227) USER MOD Single : A 41 LYS NZ :NH3+ 161:sc= 1.23 (180deg=1.15) USER MOD Single : A 42 LYS NZ :NH3+ 179:sc= 0 (180deg=-0.00155) USER MOD Single : A 43 SER OG : rot 180:sc= 0 USER MOD Single : A 46 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 LYS NZ :NH3+ -164:sc= 1.32 (180deg=1.13) USER MOD Single : A 51 THR OG1 : rot 145:sc= 1.21 USER MOD Single : A 54 LYS NZ :NH3+ 167:sc= -0.0289 (180deg=-0.225) USER MOD Single : A 55 SER OG : rot 34:sc= 1.29 USER MOD Single : A 56 ASN : amide:sc= -0.671 K(o=-0.67,f=-3.7!) USER MOD Single : A 60 THR OG1 : rot -73:sc= 1.06 USER MOD Single : A 61 LYS NZ :NH3+ -120:sc= -0.0938 (180deg=-0.975) USER MOD Single : A 68 LYS NZ :NH3+ -169:sc= 0.471 (180deg=-0.263!) USER MOD Single : A 69 HEC O2A : rot 163:sc= 0 USER MOD Single : A 69 HEC O2D : rot 164:sc= 0 USER MOD Single : A 70 HEC O2A : rot 180:sc= 0 USER MOD Single : A 71 HEC O2A : rot -73:sc= 1.19 USER MOD Single : A 71 HEC O2D : rot 165:sc= 0 USER MOD ----------------------------------------------------------------- ATOM 1 N ALA A 1 0.884 -10.465 -10.570 1.00 0.00 N ATOM 2 CA ALA A 1 0.108 -9.746 -9.549 1.00 0.00 C ATOM 3 C ALA A 1 -0.982 -9.028 -10.322 1.00 0.00 C ATOM 4 O ALA A 1 -0.895 -9.035 -11.559 1.00 0.00 O ATOM 5 CB ALA A 1 -0.479 -10.691 -8.491 1.00 0.00 C ATOM 0 H1 ALA A 1 0.855 -11.486 -10.373 1.00 0.00 H new ATOM 0 H2 ALA A 1 0.476 -10.282 -11.509 1.00 0.00 H new ATOM 0 H3 ALA A 1 1.871 -10.137 -10.551 1.00 0.00 H new ATOM 0 HA ALA A 1 0.735 -9.055 -8.986 1.00 0.00 H new ATOM 0 HB1 ALA A 1 -1.043 -10.113 -7.759 1.00 0.00 H new ATOM 0 HB2 ALA A 1 -1.141 -11.411 -8.973 1.00 0.00 H new ATOM 0 HB3 ALA A 1 0.330 -11.222 -7.988 1.00 0.00 H new ATOM 13 N ASP A 2 -1.960 -8.472 -9.616 1.00 0.00 N ATOM 14 CA ASP A 2 -3.126 -7.811 -10.161 1.00 0.00 C ATOM 15 C ASP A 2 -3.719 -6.934 -9.062 1.00 0.00 C ATOM 16 O ASP A 2 -3.727 -5.708 -9.171 1.00 0.00 O ATOM 17 CB ASP A 2 -4.118 -8.863 -10.661 1.00 0.00 C ATOM 18 CG ASP A 2 -5.230 -8.183 -11.432 1.00 0.00 C ATOM 19 OD1 ASP A 2 -6.168 -7.696 -10.776 1.00 0.00 O ATOM 20 OD2 ASP A 2 -5.069 -8.133 -12.672 1.00 0.00 O ATOM 0 H ASP A 2 -1.955 -8.474 -8.596 1.00 0.00 H new ATOM 0 HA ASP A 2 -2.870 -7.181 -11.013 1.00 0.00 H new ATOM 0 HB2 ASP A 2 -3.608 -9.585 -11.299 1.00 0.00 H new ATOM 0 HB3 ASP A 2 -4.532 -9.418 -9.819 1.00 0.00 H new ATOM 25 N VAL A 3 -4.080 -7.578 -7.950 1.00 0.00 N ATOM 26 CA VAL A 3 -4.746 -6.976 -6.805 1.00 0.00 C ATOM 27 C VAL A 3 -4.425 -7.843 -5.586 1.00 0.00 C ATOM 28 O VAL A 3 -4.123 -9.023 -5.764 1.00 0.00 O ATOM 29 CB VAL A 3 -6.257 -6.873 -7.100 1.00 0.00 C ATOM 30 CG1 VAL A 3 -6.938 -8.248 -7.143 1.00 0.00 C ATOM 31 CG2 VAL A 3 -6.987 -5.966 -6.102 1.00 0.00 C ATOM 0 H VAL A 3 -3.907 -8.575 -7.823 1.00 0.00 H new ATOM 0 HA VAL A 3 -4.400 -5.962 -6.604 1.00 0.00 H new ATOM 0 HB VAL A 3 -6.329 -6.422 -8.090 1.00 0.00 H new ATOM 0 HG11 VAL A 3 -8.000 -8.122 -7.354 1.00 0.00 H new ATOM 0 HG12 VAL A 3 -6.483 -8.855 -7.925 1.00 0.00 H new ATOM 0 HG13 VAL A 3 -6.816 -8.745 -6.181 1.00 0.00 H new ATOM 0 HG21 VAL A 3 -8.047 -5.927 -6.353 1.00 0.00 H new ATOM 0 HG22 VAL A 3 -6.867 -6.364 -5.094 1.00 0.00 H new ATOM 0 HG23 VAL A 3 -6.566 -4.962 -6.148 1.00 0.00 H new ATOM 41 N VAL A 4 -4.448 -7.272 -4.375 1.00 0.00 N ATOM 42 CA VAL A 4 -4.206 -8.010 -3.130 1.00 0.00 C ATOM 43 C VAL A 4 -5.116 -7.496 -1.996 1.00 0.00 C ATOM 44 O VAL A 4 -4.643 -7.122 -0.927 1.00 0.00 O ATOM 45 CB VAL A 4 -2.708 -7.980 -2.733 1.00 0.00 C ATOM 46 CG1 VAL A 4 -2.388 -9.184 -1.837 1.00 0.00 C ATOM 47 CG2 VAL A 4 -1.724 -7.993 -3.912 1.00 0.00 C ATOM 0 H VAL A 4 -4.636 -6.280 -4.231 1.00 0.00 H new ATOM 0 HA VAL A 4 -4.464 -9.055 -3.305 1.00 0.00 H new ATOM 0 HB VAL A 4 -2.571 -7.029 -2.218 1.00 0.00 H new ATOM 0 HG11 VAL A 4 -1.334 -9.161 -1.559 1.00 0.00 H new ATOM 0 HG12 VAL A 4 -3.002 -9.141 -0.937 1.00 0.00 H new ATOM 0 HG13 VAL A 4 -2.601 -10.106 -2.377 1.00 0.00 H new ATOM 0 HG21 VAL A 4 -0.702 -7.970 -3.533 1.00 0.00 H new ATOM 0 HG22 VAL A 4 -1.873 -8.899 -4.500 1.00 0.00 H new ATOM 0 HG23 VAL A 4 -1.898 -7.120 -4.541 1.00 0.00 H new ATOM 57 N THR A 5 -6.430 -7.448 -2.222 1.00 0.00 N ATOM 58 CA THR A 5 -7.398 -6.990 -1.231 1.00 0.00 C ATOM 59 C THR A 5 -7.306 -7.783 0.082 1.00 0.00 C ATOM 60 O THR A 5 -7.208 -9.008 0.037 1.00 0.00 O ATOM 61 CB THR A 5 -8.799 -7.124 -1.844 1.00 0.00 C ATOM 62 OG1 THR A 5 -8.779 -6.552 -3.138 1.00 0.00 O ATOM 63 CG2 THR A 5 -9.878 -6.436 -1.001 1.00 0.00 C ATOM 0 H THR A 5 -6.853 -7.729 -3.107 1.00 0.00 H new ATOM 0 HA THR A 5 -7.184 -5.952 -0.977 1.00 0.00 H new ATOM 0 HB THR A 5 -9.050 -8.184 -1.883 1.00 0.00 H new ATOM 0 HG1 THR A 5 -9.667 -6.631 -3.544 1.00 0.00 H new ATOM 0 HG21 THR A 5 -10.849 -6.561 -1.480 1.00 0.00 H new ATOM 0 HG22 THR A 5 -9.903 -6.883 -0.007 1.00 0.00 H new ATOM 0 HG23 THR A 5 -9.650 -5.373 -0.915 1.00 0.00 H new ATOM 71 N TYR A 6 -7.393 -7.102 1.235 1.00 0.00 N ATOM 72 CA TYR A 6 -7.416 -7.741 2.553 1.00 0.00 C ATOM 73 C TYR A 6 -8.600 -7.255 3.397 1.00 0.00 C ATOM 74 O TYR A 6 -8.720 -6.061 3.682 1.00 0.00 O ATOM 75 CB TYR A 6 -6.087 -7.502 3.281 1.00 0.00 C ATOM 76 CG TYR A 6 -4.952 -8.379 2.790 1.00 0.00 C ATOM 77 CD1 TYR A 6 -5.016 -9.767 3.010 1.00 0.00 C ATOM 78 CD2 TYR A 6 -3.828 -7.827 2.147 1.00 0.00 C ATOM 79 CE1 TYR A 6 -3.982 -10.602 2.561 1.00 0.00 C ATOM 80 CE2 TYR A 6 -2.761 -8.658 1.758 1.00 0.00 C ATOM 81 CZ TYR A 6 -2.844 -10.048 1.957 1.00 0.00 C ATOM 82 OH TYR A 6 -1.855 -10.889 1.541 1.00 0.00 O ATOM 0 H TYR A 6 -7.450 -6.084 1.275 1.00 0.00 H new ATOM 0 HA TYR A 6 -7.545 -8.813 2.405 1.00 0.00 H new ATOM 0 HB2 TYR A 6 -5.802 -6.456 3.163 1.00 0.00 H new ATOM 0 HB3 TYR A 6 -6.232 -7.675 4.347 1.00 0.00 H new ATOM 0 HD1 TYR A 6 -5.864 -10.191 3.526 1.00 0.00 H new ATOM 0 HD2 TYR A 6 -3.785 -6.766 1.952 1.00 0.00 H new ATOM 0 HE1 TYR A 6 -4.062 -11.672 2.681 1.00 0.00 H new ATOM 0 HE2 TYR A 6 -1.879 -8.229 1.307 1.00 0.00 H new ATOM 0 HH TYR A 6 -1.030 -10.691 2.031 1.00 0.00 H new ATOM 92 N GLU A 7 -9.469 -8.185 3.816 1.00 0.00 N ATOM 93 CA GLU A 7 -10.590 -7.908 4.702 1.00 0.00 C ATOM 94 C GLU A 7 -10.109 -7.396 6.059 1.00 0.00 C ATOM 95 O GLU A 7 -9.213 -7.981 6.661 1.00 0.00 O ATOM 96 CB GLU A 7 -11.467 -9.151 4.870 1.00 0.00 C ATOM 97 CG GLU A 7 -12.131 -9.553 3.548 1.00 0.00 C ATOM 98 CD GLU A 7 -13.183 -10.629 3.782 1.00 0.00 C ATOM 99 OE1 GLU A 7 -14.189 -10.292 4.441 1.00 0.00 O ATOM 100 OE2 GLU A 7 -12.953 -11.762 3.310 1.00 0.00 O ATOM 0 H GLU A 7 -9.405 -9.165 3.540 1.00 0.00 H new ATOM 0 HA GLU A 7 -11.192 -7.123 4.244 1.00 0.00 H new ATOM 0 HB2 GLU A 7 -10.861 -9.978 5.240 1.00 0.00 H new ATOM 0 HB3 GLU A 7 -12.234 -8.958 5.620 1.00 0.00 H new ATOM 0 HG2 GLU A 7 -12.592 -8.680 3.086 1.00 0.00 H new ATOM 0 HG3 GLU A 7 -11.376 -9.920 2.852 1.00 0.00 H new ATOM 107 N ASN A 8 -10.709 -6.298 6.529 1.00 0.00 N ATOM 108 CA ASN A 8 -10.328 -5.582 7.738 1.00 0.00 C ATOM 109 C ASN A 8 -11.587 -4.961 8.328 1.00 0.00 C ATOM 110 O ASN A 8 -12.610 -4.875 7.646 1.00 0.00 O ATOM 111 CB ASN A 8 -9.283 -4.511 7.410 1.00 0.00 C ATOM 112 CG ASN A 8 -7.893 -5.116 7.368 1.00 0.00 C ATOM 113 OD1 ASN A 8 -7.204 -5.139 8.383 1.00 0.00 O ATOM 114 ND2 ASN A 8 -7.475 -5.603 6.206 1.00 0.00 N ATOM 0 H ASN A 8 -11.505 -5.871 6.054 1.00 0.00 H new ATOM 0 HA ASN A 8 -9.880 -6.261 8.463 1.00 0.00 H new ATOM 0 HB2 ASN A 8 -9.515 -4.052 6.449 1.00 0.00 H new ATOM 0 HB3 ASN A 8 -9.318 -3.719 8.159 1.00 0.00 H new ATOM 0 HD21 ASN A 8 -6.546 -6.018 6.131 1.00 0.00 H new ATOM 0 HD22 ASN A 8 -8.083 -5.562 5.388 1.00 0.00 H new ATOM 121 N LYS A 9 -11.529 -4.560 9.598 1.00 0.00 N ATOM 122 CA LYS A 9 -12.694 -4.130 10.349 1.00 0.00 C ATOM 123 C LYS A 9 -12.999 -2.669 10.029 1.00 0.00 C ATOM 124 O LYS A 9 -14.137 -2.323 9.718 1.00 0.00 O ATOM 125 CB LYS A 9 -12.464 -4.404 11.844 1.00 0.00 C ATOM 126 CG LYS A 9 -13.682 -4.012 12.691 1.00 0.00 C ATOM 127 CD LYS A 9 -13.530 -2.594 13.268 1.00 0.00 C ATOM 128 CE LYS A 9 -14.874 -1.861 13.361 1.00 0.00 C ATOM 129 NZ LYS A 9 -15.873 -2.606 14.155 1.00 0.00 N ATOM 0 H LYS A 9 -10.661 -4.527 10.133 1.00 0.00 H new ATOM 0 HA LYS A 9 -13.579 -4.697 10.060 1.00 0.00 H new ATOM 0 HB2 LYS A 9 -12.246 -5.462 11.990 1.00 0.00 H new ATOM 0 HB3 LYS A 9 -11.591 -3.848 12.185 1.00 0.00 H new ATOM 0 HG2 LYS A 9 -14.584 -4.064 12.081 1.00 0.00 H new ATOM 0 HG3 LYS A 9 -13.807 -4.726 13.505 1.00 0.00 H new ATOM 0 HD2 LYS A 9 -13.081 -2.653 14.259 1.00 0.00 H new ATOM 0 HD3 LYS A 9 -12.847 -2.020 12.642 1.00 0.00 H new ATOM 0 HE2 LYS A 9 -14.718 -0.879 13.808 1.00 0.00 H new ATOM 0 HE3 LYS A 9 -15.264 -1.695 12.357 1.00 0.00 H new ATOM 0 HZ1 LYS A 9 -16.720 -2.018 14.287 1.00 0.00 H new ATOM 0 HZ2 LYS A 9 -16.133 -3.480 13.654 1.00 0.00 H new ATOM 0 HZ3 LYS A 9 -15.470 -2.846 15.083 1.00 0.00 H new ATOM 143 N LYS A 10 -11.986 -1.801 10.069 1.00 0.00 N ATOM 144 CA LYS A 10 -12.086 -0.450 9.545 1.00 0.00 C ATOM 145 C LYS A 10 -11.926 -0.514 8.029 1.00 0.00 C ATOM 146 O LYS A 10 -10.994 0.055 7.475 1.00 0.00 O ATOM 147 CB LYS A 10 -11.055 0.474 10.212 1.00 0.00 C ATOM 148 CG LYS A 10 -11.320 0.577 11.720 1.00 0.00 C ATOM 149 CD LYS A 10 -10.974 1.982 12.233 1.00 0.00 C ATOM 150 CE LYS A 10 -11.213 2.081 13.747 1.00 0.00 C ATOM 151 NZ LYS A 10 -11.059 3.463 14.252 1.00 0.00 N ATOM 0 H LYS A 10 -11.074 -2.022 10.468 1.00 0.00 H new ATOM 0 HA LYS A 10 -13.062 -0.022 9.775 1.00 0.00 H new ATOM 0 HB2 LYS A 10 -10.049 0.091 10.039 1.00 0.00 H new ATOM 0 HB3 LYS A 10 -11.101 1.465 9.760 1.00 0.00 H new ATOM 0 HG2 LYS A 10 -12.367 0.356 11.927 1.00 0.00 H new ATOM 0 HG3 LYS A 10 -10.726 -0.167 12.251 1.00 0.00 H new ATOM 0 HD2 LYS A 10 -9.932 2.210 12.009 1.00 0.00 H new ATOM 0 HD3 LYS A 10 -11.582 2.724 11.715 1.00 0.00 H new ATOM 0 HE2 LYS A 10 -12.216 1.722 13.978 1.00 0.00 H new ATOM 0 HE3 LYS A 10 -10.513 1.427 14.266 1.00 0.00 H new ATOM 0 HZ1 LYS A 10 -11.230 3.479 15.278 1.00 0.00 H new ATOM 0 HZ2 LYS A 10 -10.094 3.799 14.056 1.00 0.00 H new ATOM 0 HZ3 LYS A 10 -11.745 4.084 13.777 1.00 0.00 H new ATOM 165 N GLY A 11 -12.849 -1.212 7.369 1.00 0.00 N ATOM 166 CA GLY A 11 -12.894 -1.297 5.921 1.00 0.00 C ATOM 167 C GLY A 11 -11.823 -2.244 5.381 1.00 0.00 C ATOM 168 O GLY A 11 -10.630 -2.034 5.599 1.00 0.00 O ATOM 0 H GLY A 11 -13.590 -1.737 7.834 1.00 0.00 H new ATOM 0 HA2 GLY A 11 -13.879 -1.643 5.606 1.00 0.00 H new ATOM 0 HA3 GLY A 11 -12.753 -0.305 5.493 1.00 0.00 H new ATOM 172 N ASN A 12 -12.254 -3.269 4.642 1.00 0.00 N ATOM 173 CA ASN A 12 -11.373 -4.089 3.821 1.00 0.00 C ATOM 174 C ASN A 12 -10.553 -3.178 2.910 1.00 0.00 C ATOM 175 O ASN A 12 -11.095 -2.261 2.298 1.00 0.00 O ATOM 176 CB ASN A 12 -12.206 -5.078 2.994 1.00 0.00 C ATOM 177 CG ASN A 12 -13.186 -4.381 2.053 1.00 0.00 C ATOM 178 OD1 ASN A 12 -14.060 -3.648 2.508 1.00 0.00 O ATOM 179 ND2 ASN A 12 -13.074 -4.617 0.748 1.00 0.00 N ATOM 0 H ASN A 12 -13.233 -3.552 4.599 1.00 0.00 H new ATOM 0 HA ASN A 12 -10.696 -4.661 4.456 1.00 0.00 H new ATOM 0 HB2 ASN A 12 -11.537 -5.711 2.411 1.00 0.00 H new ATOM 0 HB3 ASN A 12 -12.759 -5.733 3.667 1.00 0.00 H new ATOM 0 HD21 ASN A 12 -13.726 -4.184 0.094 1.00 0.00 H new ATOM 0 HD22 ASN A 12 -12.337 -5.231 0.402 1.00 0.00 H new ATOM 186 N VAL A 13 -9.243 -3.411 2.857 1.00 0.00 N ATOM 187 CA VAL A 13 -8.300 -2.523 2.202 1.00 0.00 C ATOM 188 C VAL A 13 -7.909 -3.122 0.850 1.00 0.00 C ATOM 189 O VAL A 13 -7.371 -4.229 0.777 1.00 0.00 O ATOM 190 CB VAL A 13 -7.124 -2.222 3.150 1.00 0.00 C ATOM 191 CG1 VAL A 13 -6.368 -3.467 3.622 1.00 0.00 C ATOM 192 CG2 VAL A 13 -6.142 -1.231 2.523 1.00 0.00 C ATOM 0 H VAL A 13 -8.807 -4.233 3.274 1.00 0.00 H new ATOM 0 HA VAL A 13 -8.744 -1.552 1.982 1.00 0.00 H new ATOM 0 HB VAL A 13 -7.583 -1.778 4.033 1.00 0.00 H new ATOM 0 HG11 VAL A 13 -5.556 -3.170 4.285 1.00 0.00 H new ATOM 0 HG12 VAL A 13 -7.051 -4.126 4.158 1.00 0.00 H new ATOM 0 HG13 VAL A 13 -5.958 -3.993 2.760 1.00 0.00 H new ATOM 0 HG21 VAL A 13 -5.324 -1.040 3.218 1.00 0.00 H new ATOM 0 HG22 VAL A 13 -5.743 -1.649 1.599 1.00 0.00 H new ATOM 0 HG23 VAL A 13 -6.658 -0.296 2.305 1.00 0.00 H new ATOM 202 N THR A 14 -8.215 -2.401 -0.229 1.00 0.00 N ATOM 203 CA THR A 14 -7.880 -2.783 -1.590 1.00 0.00 C ATOM 204 C THR A 14 -6.435 -2.376 -1.891 1.00 0.00 C ATOM 205 O THR A 14 -6.172 -1.231 -2.250 1.00 0.00 O ATOM 206 CB THR A 14 -8.883 -2.128 -2.552 1.00 0.00 C ATOM 207 OG1 THR A 14 -10.192 -2.318 -2.051 1.00 0.00 O ATOM 208 CG2 THR A 14 -8.794 -2.730 -3.958 1.00 0.00 C ATOM 0 H THR A 14 -8.715 -1.514 -0.173 1.00 0.00 H new ATOM 0 HA THR A 14 -7.948 -3.863 -1.719 1.00 0.00 H new ATOM 0 HB THR A 14 -8.644 -1.067 -2.622 1.00 0.00 H new ATOM 0 HG1 THR A 14 -10.838 -1.901 -2.658 1.00 0.00 H new ATOM 0 HG21 THR A 14 -9.518 -2.241 -4.610 1.00 0.00 H new ATOM 0 HG22 THR A 14 -7.790 -2.580 -4.355 1.00 0.00 H new ATOM 0 HG23 THR A 14 -9.010 -3.797 -3.911 1.00 0.00 H new ATOM 216 N PHE A 15 -5.492 -3.309 -1.747 1.00 0.00 N ATOM 217 CA PHE A 15 -4.177 -3.152 -2.352 1.00 0.00 C ATOM 218 C PHE A 15 -4.372 -3.442 -3.835 1.00 0.00 C ATOM 219 O PHE A 15 -4.949 -4.486 -4.146 1.00 0.00 O ATOM 220 CB PHE A 15 -3.188 -4.216 -1.853 1.00 0.00 C ATOM 221 CG PHE A 15 -2.711 -4.218 -0.415 1.00 0.00 C ATOM 222 CD1 PHE A 15 -3.534 -3.796 0.645 1.00 0.00 C ATOM 223 CD2 PHE A 15 -1.509 -4.894 -0.125 1.00 0.00 C ATOM 224 CE1 PHE A 15 -3.100 -3.932 1.971 1.00 0.00 C ATOM 225 CE2 PHE A 15 -1.103 -5.081 1.206 1.00 0.00 C ATOM 226 CZ PHE A 15 -1.878 -4.555 2.251 1.00 0.00 C ATOM 0 H PHE A 15 -5.617 -4.173 -1.220 1.00 0.00 H new ATOM 0 HA PHE A 15 -3.789 -2.160 -2.119 1.00 0.00 H new ATOM 0 HB2 PHE A 15 -3.642 -5.189 -2.041 1.00 0.00 H new ATOM 0 HB3 PHE A 15 -2.302 -4.151 -2.484 1.00 0.00 H new ATOM 0 HD1 PHE A 15 -4.503 -3.366 0.437 1.00 0.00 H new ATOM 0 HD2 PHE A 15 -0.897 -5.270 -0.931 1.00 0.00 H new ATOM 0 HE1 PHE A 15 -3.710 -3.555 2.779 1.00 0.00 H new ATOM 0 HE2 PHE A 15 -0.198 -5.628 1.425 1.00 0.00 H new ATOM 0 HZ PHE A 15 -1.532 -4.631 3.271 1.00 0.00 H new ATOM 236 N ASP A 16 -3.831 -2.623 -4.738 1.00 0.00 N ATOM 237 CA ASP A 16 -3.679 -3.100 -6.102 1.00 0.00 C ATOM 238 C ASP A 16 -2.326 -3.781 -6.165 1.00 0.00 C ATOM 239 O ASP A 16 -1.506 -3.646 -5.256 1.00 0.00 O ATOM 240 CB ASP A 16 -3.702 -1.984 -7.146 1.00 0.00 C ATOM 241 CG ASP A 16 -4.858 -1.021 -6.967 1.00 0.00 C ATOM 242 OD1 ASP A 16 -6.008 -1.500 -6.897 1.00 0.00 O ATOM 243 OD2 ASP A 16 -4.542 0.187 -6.925 1.00 0.00 O ATOM 0 H ASP A 16 -3.507 -1.673 -4.559 1.00 0.00 H new ATOM 0 HA ASP A 16 -4.515 -3.759 -6.334 1.00 0.00 H new ATOM 0 HB2 ASP A 16 -2.765 -1.429 -7.096 1.00 0.00 H new ATOM 0 HB3 ASP A 16 -3.758 -2.427 -8.140 1.00 0.00 H new ATOM 248 N HIS A 17 -2.065 -4.435 -7.288 1.00 0.00 N ATOM 249 CA HIS A 17 -0.725 -4.726 -7.722 1.00 0.00 C ATOM 250 C HIS A 17 -0.514 -4.050 -9.075 1.00 0.00 C ATOM 251 O HIS A 17 0.423 -3.271 -9.221 1.00 0.00 O ATOM 252 CB HIS A 17 -0.560 -6.250 -7.766 1.00 0.00 C ATOM 253 CG HIS A 17 0.594 -6.810 -6.972 1.00 0.00 C ATOM 254 ND1 HIS A 17 0.553 -7.934 -6.177 1.00 0.00 N ATOM 255 CD2 HIS A 17 1.832 -6.248 -6.818 1.00 0.00 C ATOM 256 CE1 HIS A 17 1.742 -8.042 -5.562 1.00 0.00 C ATOM 257 NE2 HIS A 17 2.555 -7.030 -5.909 1.00 0.00 N ATOM 0 H HIS A 17 -2.788 -4.777 -7.921 1.00 0.00 H new ATOM 0 HA HIS A 17 0.035 -4.340 -7.043 1.00 0.00 H new ATOM 0 HB2 HIS A 17 -1.481 -6.707 -7.403 1.00 0.00 H new ATOM 0 HB3 HIS A 17 -0.442 -6.554 -8.806 1.00 0.00 H new ATOM 0 HD1 HIS A 17 -0.238 -8.570 -6.074 1.00 0.00 H new ATOM 0 HD2 HIS A 17 2.189 -5.356 -7.312 1.00 0.00 H new ATOM 0 HE1 HIS A 17 2.009 -8.836 -4.880 1.00 0.00 H new ATOM 265 N LYS A 18 -1.402 -4.308 -10.043 1.00 0.00 N ATOM 266 CA LYS A 18 -1.312 -3.715 -11.372 1.00 0.00 C ATOM 267 C LYS A 18 -1.442 -2.203 -11.260 1.00 0.00 C ATOM 268 O LYS A 18 -0.473 -1.487 -11.486 1.00 0.00 O ATOM 269 CB LYS A 18 -2.394 -4.264 -12.314 1.00 0.00 C ATOM 270 CG LYS A 18 -1.887 -5.437 -13.157 1.00 0.00 C ATOM 271 CD LYS A 18 -3.009 -5.860 -14.116 1.00 0.00 C ATOM 272 CE LYS A 18 -2.685 -7.163 -14.856 1.00 0.00 C ATOM 273 NZ LYS A 18 -2.799 -8.339 -13.970 1.00 0.00 N ATOM 0 H LYS A 18 -2.199 -4.933 -9.922 1.00 0.00 H new ATOM 0 HA LYS A 18 -0.342 -3.976 -11.795 1.00 0.00 H new ATOM 0 HB2 LYS A 18 -3.255 -4.586 -11.727 1.00 0.00 H new ATOM 0 HB3 LYS A 18 -2.738 -3.467 -12.973 1.00 0.00 H new ATOM 0 HG2 LYS A 18 -0.998 -5.146 -13.717 1.00 0.00 H new ATOM 0 HG3 LYS A 18 -1.601 -6.271 -12.515 1.00 0.00 H new ATOM 0 HD2 LYS A 18 -3.935 -5.985 -13.555 1.00 0.00 H new ATOM 0 HD3 LYS A 18 -3.181 -5.066 -14.843 1.00 0.00 H new ATOM 0 HE2 LYS A 18 -3.362 -7.278 -15.702 1.00 0.00 H new ATOM 0 HE3 LYS A 18 -1.674 -7.110 -15.261 1.00 0.00 H new ATOM 0 HZ1 LYS A 18 -2.507 -9.193 -14.487 1.00 0.00 H new ATOM 0 HZ2 LYS A 18 -2.185 -8.210 -13.141 1.00 0.00 H new ATOM 0 HZ3 LYS A 18 -3.785 -8.444 -13.657 1.00 0.00 H new ATOM 287 N ALA A 19 -2.637 -1.726 -10.905 1.00 0.00 N ATOM 288 CA ALA A 19 -2.950 -0.306 -10.951 1.00 0.00 C ATOM 289 C ALA A 19 -1.963 0.526 -10.131 1.00 0.00 C ATOM 290 O ALA A 19 -1.695 1.669 -10.496 1.00 0.00 O ATOM 291 CB ALA A 19 -4.399 -0.066 -10.526 1.00 0.00 C ATOM 0 H ALA A 19 -3.406 -2.312 -10.581 1.00 0.00 H new ATOM 0 HA ALA A 19 -2.844 0.030 -11.983 1.00 0.00 H new ATOM 0 HB1 ALA A 19 -4.618 1.001 -10.566 1.00 0.00 H new ATOM 0 HB2 ALA A 19 -5.069 -0.599 -11.200 1.00 0.00 H new ATOM 0 HB3 ALA A 19 -4.545 -0.429 -9.508 1.00 0.00 H new ATOM 297 N HIS A 20 -1.369 -0.040 -9.069 1.00 0.00 N ATOM 298 CA HIS A 20 -0.256 0.658 -8.440 1.00 0.00 C ATOM 299 C HIS A 20 0.973 0.569 -9.361 1.00 0.00 C ATOM 300 O HIS A 20 1.507 1.597 -9.784 1.00 0.00 O ATOM 301 CB HIS A 20 0.018 0.134 -7.024 1.00 0.00 C ATOM 302 CG HIS A 20 -0.836 0.742 -5.932 1.00 0.00 C ATOM 303 ND1 HIS A 20 -2.204 0.696 -5.844 1.00 0.00 N ATOM 304 CD2 HIS A 20 -0.395 1.512 -4.882 1.00 0.00 C ATOM 305 CE1 HIS A 20 -2.569 1.374 -4.753 1.00 0.00 C ATOM 306 NE2 HIS A 20 -1.508 1.917 -4.129 1.00 0.00 N ATOM 0 H HIS A 20 -1.628 -0.933 -8.650 1.00 0.00 H new ATOM 0 HA HIS A 20 -0.511 1.710 -8.311 1.00 0.00 H new ATOM 0 HB2 HIS A 20 -0.130 -0.946 -7.019 1.00 0.00 H new ATOM 0 HB3 HIS A 20 1.066 0.313 -6.785 1.00 0.00 H new ATOM 0 HD1 HIS A 20 -2.832 0.227 -6.497 1.00 0.00 H new ATOM 0 HD2 HIS A 20 0.634 1.763 -4.672 1.00 0.00 H new ATOM 0 HE1 HIS A 20 -3.589 1.474 -4.414 1.00 0.00 H new ATOM 314 N ALA A 21 1.436 -0.646 -9.675 1.00 0.00 N ATOM 315 CA ALA A 21 2.616 -0.886 -10.500 1.00 0.00 C ATOM 316 C ALA A 21 2.692 -0.009 -11.750 1.00 0.00 C ATOM 317 O ALA A 21 3.774 0.488 -12.048 1.00 0.00 O ATOM 318 CB ALA A 21 2.723 -2.357 -10.893 1.00 0.00 C ATOM 0 H ALA A 21 0.989 -1.505 -9.354 1.00 0.00 H new ATOM 0 HA ALA A 21 3.463 -0.608 -9.873 1.00 0.00 H new ATOM 0 HB1 ALA A 21 3.611 -2.506 -11.507 1.00 0.00 H new ATOM 0 HB2 ALA A 21 2.796 -2.969 -9.994 1.00 0.00 H new ATOM 0 HB3 ALA A 21 1.838 -2.648 -11.459 1.00 0.00 H new ATOM 324 N GLU A 22 1.589 0.193 -12.478 1.00 0.00 N ATOM 325 CA GLU A 22 1.608 1.011 -13.688 1.00 0.00 C ATOM 326 C GLU A 22 2.178 2.407 -13.427 1.00 0.00 C ATOM 327 O GLU A 22 2.883 2.959 -14.269 1.00 0.00 O ATOM 328 CB GLU A 22 0.216 1.101 -14.324 1.00 0.00 C ATOM 329 CG GLU A 22 -0.358 -0.299 -14.560 1.00 0.00 C ATOM 330 CD GLU A 22 -1.434 -0.342 -15.637 1.00 0.00 C ATOM 331 OE1 GLU A 22 -1.184 0.235 -16.717 1.00 0.00 O ATOM 332 OE2 GLU A 22 -2.478 -0.973 -15.363 1.00 0.00 O ATOM 0 H GLU A 22 0.676 -0.199 -12.249 1.00 0.00 H new ATOM 0 HA GLU A 22 2.272 0.514 -14.395 1.00 0.00 H new ATOM 0 HB2 GLU A 22 -0.451 1.669 -13.675 1.00 0.00 H new ATOM 0 HB3 GLU A 22 0.276 1.640 -15.270 1.00 0.00 H new ATOM 0 HG2 GLU A 22 0.452 -0.972 -14.840 1.00 0.00 H new ATOM 0 HG3 GLU A 22 -0.776 -0.674 -13.626 1.00 0.00 H new ATOM 339 N LYS A 23 1.887 2.990 -12.261 1.00 0.00 N ATOM 340 CA LYS A 23 2.444 4.259 -11.868 1.00 0.00 C ATOM 341 C LYS A 23 3.810 4.027 -11.217 1.00 0.00 C ATOM 342 O LYS A 23 4.742 4.783 -11.495 1.00 0.00 O ATOM 343 CB LYS A 23 1.432 4.925 -10.936 1.00 0.00 C ATOM 344 CG LYS A 23 1.967 6.108 -10.128 1.00 0.00 C ATOM 345 CD LYS A 23 1.903 7.474 -10.831 1.00 0.00 C ATOM 346 CE LYS A 23 3.250 8.029 -11.321 1.00 0.00 C ATOM 347 NZ LYS A 23 3.889 7.201 -12.362 1.00 0.00 N ATOM 0 H LYS A 23 1.256 2.583 -11.571 1.00 0.00 H new ATOM 0 HA LYS A 23 2.618 4.922 -12.715 1.00 0.00 H new ATOM 0 HB2 LYS A 23 0.585 5.266 -11.531 1.00 0.00 H new ATOM 0 HB3 LYS A 23 1.053 4.174 -10.242 1.00 0.00 H new ATOM 0 HG2 LYS A 23 1.406 6.172 -9.196 1.00 0.00 H new ATOM 0 HG3 LYS A 23 3.004 5.904 -9.862 1.00 0.00 H new ATOM 0 HD2 LYS A 23 1.231 7.392 -11.685 1.00 0.00 H new ATOM 0 HD3 LYS A 23 1.460 8.196 -10.145 1.00 0.00 H new ATOM 0 HE2 LYS A 23 3.098 9.035 -11.712 1.00 0.00 H new ATOM 0 HE3 LYS A 23 3.928 8.116 -10.472 1.00 0.00 H new ATOM 0 HZ1 LYS A 23 4.689 7.721 -12.776 1.00 0.00 H new ATOM 0 HZ2 LYS A 23 4.233 6.316 -11.939 1.00 0.00 H new ATOM 0 HZ3 LYS A 23 3.196 6.982 -13.106 1.00 0.00 H new ATOM 361 N LEU A 24 3.895 3.069 -10.291 1.00 0.00 N ATOM 362 CA LEU A 24 5.020 2.868 -9.400 1.00 0.00 C ATOM 363 C LEU A 24 6.242 2.204 -10.042 1.00 0.00 C ATOM 364 O LEU A 24 7.348 2.722 -9.918 1.00 0.00 O ATOM 365 CB LEU A 24 4.532 2.026 -8.221 1.00 0.00 C ATOM 366 CG LEU A 24 3.855 2.886 -7.152 1.00 0.00 C ATOM 367 CD1 LEU A 24 2.403 3.265 -7.438 1.00 0.00 C ATOM 368 CD2 LEU A 24 3.834 2.099 -5.850 1.00 0.00 C ATOM 0 H LEU A 24 3.148 2.390 -10.143 1.00 0.00 H new ATOM 0 HA LEU A 24 5.367 3.855 -9.093 1.00 0.00 H new ATOM 0 HB2 LEU A 24 3.831 1.271 -8.578 1.00 0.00 H new ATOM 0 HB3 LEU A 24 5.375 1.494 -7.780 1.00 0.00 H new ATOM 0 HG LEU A 24 4.434 3.809 -7.118 1.00 0.00 H new ATOM 0 HD11 LEU A 24 2.018 3.874 -6.620 1.00 0.00 H new ATOM 0 HD12 LEU A 24 2.351 3.832 -8.367 1.00 0.00 H new ATOM 0 HD13 LEU A 24 1.802 2.360 -7.531 1.00 0.00 H new ATOM 0 HD21 LEU A 24 3.355 2.694 -5.073 1.00 0.00 H new ATOM 0 HD22 LEU A 24 3.277 1.173 -5.993 1.00 0.00 H new ATOM 0 HD23 LEU A 24 4.855 1.865 -5.550 1.00 0.00 H new ATOM 380 N GLY A 25 6.066 1.030 -10.650 1.00 0.00 N ATOM 381 CA GLY A 25 7.154 0.291 -11.278 1.00 0.00 C ATOM 382 C GLY A 25 7.911 -0.642 -10.328 1.00 0.00 C ATOM 383 O GLY A 25 9.137 -0.659 -10.343 1.00 0.00 O ATOM 0 H GLY A 25 5.160 0.566 -10.719 1.00 0.00 H new ATOM 0 HA2 GLY A 25 6.750 -0.298 -12.102 1.00 0.00 H new ATOM 0 HA3 GLY A 25 7.859 1.002 -11.710 1.00 0.00 H new ATOM 387 N CYS A 26 7.177 -1.433 -9.535 1.00 0.00 N ATOM 388 CA CYS A 26 7.666 -2.498 -8.647 1.00 0.00 C ATOM 389 C CYS A 26 8.593 -1.986 -7.535 1.00 0.00 C ATOM 390 O CYS A 26 8.212 -1.986 -6.363 1.00 0.00 O ATOM 391 CB CYS A 26 8.274 -3.688 -9.372 1.00 0.00 C ATOM 392 SG CYS A 26 7.433 -4.273 -10.878 1.00 0.00 S ATOM 0 H CYS A 26 6.162 -1.341 -9.493 1.00 0.00 H new ATOM 0 HA CYS A 26 6.761 -2.869 -8.166 1.00 0.00 H new ATOM 0 HB2 CYS A 26 9.300 -3.432 -9.637 1.00 0.00 H new ATOM 0 HB3 CYS A 26 8.324 -4.520 -8.670 1.00 0.00 H new ATOM 397 N ASP A 27 9.797 -1.532 -7.893 1.00 0.00 N ATOM 398 CA ASP A 27 10.873 -1.150 -6.981 1.00 0.00 C ATOM 399 C ASP A 27 10.567 0.126 -6.181 1.00 0.00 C ATOM 400 O ASP A 27 11.402 0.601 -5.415 1.00 0.00 O ATOM 401 CB ASP A 27 12.187 -1.010 -7.765 1.00 0.00 C ATOM 402 CG ASP A 27 12.688 -2.349 -8.287 1.00 0.00 C ATOM 403 OD1 ASP A 27 12.195 -2.761 -9.358 1.00 0.00 O ATOM 404 OD2 ASP A 27 13.550 -2.945 -7.603 1.00 0.00 O ATOM 0 H ASP A 27 10.058 -1.416 -8.872 1.00 0.00 H new ATOM 0 HA ASP A 27 10.970 -1.945 -6.242 1.00 0.00 H new ATOM 0 HB2 ASP A 27 12.038 -0.328 -8.602 1.00 0.00 H new ATOM 0 HB3 ASP A 27 12.946 -0.565 -7.122 1.00 0.00 H new ATOM 409 N ALA A 28 9.373 0.702 -6.349 1.00 0.00 N ATOM 410 CA ALA A 28 8.869 1.760 -5.485 1.00 0.00 C ATOM 411 C ALA A 28 8.221 1.184 -4.218 1.00 0.00 C ATOM 412 O ALA A 28 8.021 1.921 -3.255 1.00 0.00 O ATOM 413 CB ALA A 28 7.864 2.602 -6.266 1.00 0.00 C ATOM 0 H ALA A 28 8.728 0.441 -7.095 1.00 0.00 H new ATOM 0 HA ALA A 28 9.703 2.385 -5.167 1.00 0.00 H new ATOM 0 HB1 ALA A 28 7.481 3.397 -5.627 1.00 0.00 H new ATOM 0 HB2 ALA A 28 8.354 3.040 -7.136 1.00 0.00 H new ATOM 0 HB3 ALA A 28 7.038 1.971 -6.594 1.00 0.00 H new ATOM 419 N CYS A 29 7.857 -0.105 -4.230 1.00 0.00 N ATOM 420 CA CYS A 29 7.359 -0.834 -3.066 1.00 0.00 C ATOM 421 C CYS A 29 8.383 -1.899 -2.671 1.00 0.00 C ATOM 422 O CYS A 29 8.761 -2.010 -1.506 1.00 0.00 O ATOM 423 CB CYS A 29 6.038 -1.499 -3.366 1.00 0.00 C ATOM 424 SG CYS A 29 4.671 -0.315 -3.510 1.00 0.00 S ATOM 0 H CYS A 29 7.903 -0.680 -5.071 1.00 0.00 H new ATOM 0 HA CYS A 29 7.209 -0.127 -2.250 1.00 0.00 H new ATOM 0 HB2 CYS A 29 6.123 -2.063 -4.295 1.00 0.00 H new ATOM 0 HB3 CYS A 29 5.810 -2.216 -2.577 1.00 0.00 H new ATOM 429 N HIS A 30 8.798 -2.708 -3.647 1.00 0.00 N ATOM 430 CA HIS A 30 9.816 -3.733 -3.491 1.00 0.00 C ATOM 431 C HIS A 30 11.205 -3.120 -3.681 1.00 0.00 C ATOM 432 O HIS A 30 11.331 -1.907 -3.816 1.00 0.00 O ATOM 433 CB HIS A 30 9.533 -4.808 -4.545 1.00 0.00 C ATOM 434 CG HIS A 30 8.231 -5.516 -4.297 1.00 0.00 C ATOM 435 ND1 HIS A 30 7.983 -6.408 -3.280 1.00 0.00 N ATOM 436 CD2 HIS A 30 7.107 -5.437 -5.071 1.00 0.00 C ATOM 437 CE1 HIS A 30 6.736 -6.870 -3.454 1.00 0.00 C ATOM 438 NE2 HIS A 30 6.161 -6.315 -4.535 1.00 0.00 N ATOM 0 H HIS A 30 8.420 -2.662 -4.593 1.00 0.00 H new ATOM 0 HA HIS A 30 9.792 -4.172 -2.493 1.00 0.00 H new ATOM 0 HB2 HIS A 30 9.513 -4.349 -5.533 1.00 0.00 H new ATOM 0 HB3 HIS A 30 10.345 -5.535 -4.548 1.00 0.00 H new ATOM 0 HD1 HIS A 30 8.627 -6.669 -2.533 1.00 0.00 H new ATOM 0 HD2 HIS A 30 6.974 -4.809 -5.940 1.00 0.00 H new ATOM 0 HE1 HIS A 30 6.257 -7.593 -2.810 1.00 0.00 H new ATOM 446 N GLU A 31 12.234 -3.968 -3.742 1.00 0.00 N ATOM 447 CA GLU A 31 13.553 -3.593 -4.217 1.00 0.00 C ATOM 448 C GLU A 31 14.253 -4.843 -4.763 1.00 0.00 C ATOM 449 O GLU A 31 14.372 -5.839 -4.054 1.00 0.00 O ATOM 450 CB GLU A 31 14.362 -2.894 -3.109 1.00 0.00 C ATOM 451 CG GLU A 31 14.324 -3.599 -1.741 1.00 0.00 C ATOM 452 CD GLU A 31 15.224 -2.929 -0.708 1.00 0.00 C ATOM 453 OE1 GLU A 31 15.946 -1.981 -1.090 1.00 0.00 O ATOM 454 OE2 GLU A 31 15.179 -3.387 0.454 1.00 0.00 O ATOM 0 H GLU A 31 12.166 -4.945 -3.458 1.00 0.00 H new ATOM 0 HA GLU A 31 13.467 -2.867 -5.026 1.00 0.00 H new ATOM 0 HB2 GLU A 31 15.400 -2.813 -3.432 1.00 0.00 H new ATOM 0 HB3 GLU A 31 13.986 -1.878 -2.989 1.00 0.00 H new ATOM 0 HG2 GLU A 31 13.299 -3.610 -1.371 1.00 0.00 H new ATOM 0 HG3 GLU A 31 14.630 -4.638 -1.864 1.00 0.00 H new ATOM 461 N GLY A 32 14.682 -4.803 -6.027 1.00 0.00 N ATOM 462 CA GLY A 32 15.622 -5.731 -6.645 1.00 0.00 C ATOM 463 C GLY A 32 15.430 -7.198 -6.258 1.00 0.00 C ATOM 464 O GLY A 32 16.365 -7.817 -5.753 1.00 0.00 O ATOM 0 H GLY A 32 14.364 -4.084 -6.677 1.00 0.00 H new ATOM 0 HA2 GLY A 32 15.538 -5.642 -7.728 1.00 0.00 H new ATOM 0 HA3 GLY A 32 16.635 -5.430 -6.378 1.00 0.00 H new ATOM 468 N THR A 33 14.244 -7.744 -6.561 1.00 0.00 N ATOM 469 CA THR A 33 13.746 -9.108 -6.349 1.00 0.00 C ATOM 470 C THR A 33 12.556 -9.042 -5.381 1.00 0.00 C ATOM 471 O THR A 33 12.756 -9.056 -4.168 1.00 0.00 O ATOM 472 CB THR A 33 14.805 -10.114 -5.861 1.00 0.00 C ATOM 473 OG1 THR A 33 15.872 -10.192 -6.784 1.00 0.00 O ATOM 474 CG2 THR A 33 14.228 -11.530 -5.739 1.00 0.00 C ATOM 0 H THR A 33 13.529 -7.173 -7.013 1.00 0.00 H new ATOM 0 HA THR A 33 13.441 -9.495 -7.321 1.00 0.00 H new ATOM 0 HB THR A 33 15.142 -9.759 -4.887 1.00 0.00 H new ATOM 0 HG1 THR A 33 16.463 -9.419 -6.667 1.00 0.00 H new ATOM 0 HG21 THR A 33 15.005 -12.211 -5.392 1.00 0.00 H new ATOM 0 HG22 THR A 33 13.404 -11.527 -5.026 1.00 0.00 H new ATOM 0 HG23 THR A 33 13.864 -11.860 -6.712 1.00 0.00 H new ATOM 482 N PRO A 34 11.315 -8.957 -5.883 1.00 0.00 N ATOM 483 CA PRO A 34 10.145 -8.848 -5.031 1.00 0.00 C ATOM 484 C PRO A 34 9.831 -10.192 -4.371 1.00 0.00 C ATOM 485 O PRO A 34 10.230 -11.249 -4.857 1.00 0.00 O ATOM 486 CB PRO A 34 9.021 -8.396 -5.962 1.00 0.00 C ATOM 487 CG PRO A 34 9.400 -9.043 -7.289 1.00 0.00 C ATOM 488 CD PRO A 34 10.928 -8.971 -7.285 1.00 0.00 C ATOM 0 HA PRO A 34 10.289 -8.144 -4.212 1.00 0.00 H new ATOM 0 HB2 PRO A 34 8.046 -8.733 -5.612 1.00 0.00 H new ATOM 0 HB3 PRO A 34 8.973 -7.310 -6.041 1.00 0.00 H new ATOM 0 HG2 PRO A 34 9.045 -10.072 -7.352 1.00 0.00 H new ATOM 0 HG3 PRO A 34 8.973 -8.506 -8.136 1.00 0.00 H new ATOM 0 HD2 PRO A 34 11.362 -9.826 -7.803 1.00 0.00 H new ATOM 0 HD3 PRO A 34 11.280 -8.076 -7.798 1.00 0.00 H new ATOM 496 N ALA A 35 9.091 -10.141 -3.263 1.00 0.00 N ATOM 497 CA ALA A 35 8.662 -11.282 -2.473 1.00 0.00 C ATOM 498 C ALA A 35 7.530 -10.782 -1.576 1.00 0.00 C ATOM 499 O ALA A 35 7.170 -9.605 -1.651 1.00 0.00 O ATOM 500 CB ALA A 35 9.838 -11.821 -1.650 1.00 0.00 C ATOM 0 H ALA A 35 8.761 -9.256 -2.878 1.00 0.00 H new ATOM 0 HA ALA A 35 8.315 -12.104 -3.099 1.00 0.00 H new ATOM 0 HB1 ALA A 35 9.508 -12.676 -1.061 1.00 0.00 H new ATOM 0 HB2 ALA A 35 10.640 -12.130 -2.320 1.00 0.00 H new ATOM 0 HB3 ALA A 35 10.204 -11.040 -0.983 1.00 0.00 H new ATOM 506 N LYS A 36 6.963 -11.646 -0.730 1.00 0.00 N ATOM 507 CA LYS A 36 5.925 -11.210 0.192 1.00 0.00 C ATOM 508 C LYS A 36 6.521 -10.239 1.221 1.00 0.00 C ATOM 509 O LYS A 36 7.349 -10.631 2.040 1.00 0.00 O ATOM 510 CB LYS A 36 5.157 -12.406 0.783 1.00 0.00 C ATOM 511 CG LYS A 36 5.926 -13.225 1.832 1.00 0.00 C ATOM 512 CD LYS A 36 5.586 -12.812 3.278 1.00 0.00 C ATOM 513 CE LYS A 36 4.230 -13.328 3.785 1.00 0.00 C ATOM 514 NZ LYS A 36 4.228 -14.786 4.027 1.00 0.00 N ATOM 0 H LYS A 36 7.204 -12.635 -0.668 1.00 0.00 H new ATOM 0 HA LYS A 36 5.160 -10.646 -0.342 1.00 0.00 H new ATOM 0 HB2 LYS A 36 4.237 -12.038 1.236 1.00 0.00 H new ATOM 0 HB3 LYS A 36 4.868 -13.070 -0.032 1.00 0.00 H new ATOM 0 HG2 LYS A 36 5.699 -14.283 1.698 1.00 0.00 H new ATOM 0 HG3 LYS A 36 6.997 -13.105 1.667 1.00 0.00 H new ATOM 0 HD2 LYS A 36 6.370 -13.177 3.941 1.00 0.00 H new ATOM 0 HD3 LYS A 36 5.594 -11.724 3.343 1.00 0.00 H new ATOM 0 HE2 LYS A 36 3.971 -12.810 4.709 1.00 0.00 H new ATOM 0 HE3 LYS A 36 3.457 -13.084 3.056 1.00 0.00 H new ATOM 0 HZ1 LYS A 36 3.295 -15.077 4.383 1.00 0.00 H new ATOM 0 HZ2 LYS A 36 4.431 -15.286 3.138 1.00 0.00 H new ATOM 0 HZ3 LYS A 36 4.957 -15.022 4.731 1.00 0.00 H new ATOM 528 N ILE A 37 6.128 -8.966 1.164 1.00 0.00 N ATOM 529 CA ILE A 37 6.538 -7.984 2.159 1.00 0.00 C ATOM 530 C ILE A 37 5.861 -8.340 3.486 1.00 0.00 C ATOM 531 O ILE A 37 4.729 -8.825 3.503 1.00 0.00 O ATOM 532 CB ILE A 37 6.194 -6.562 1.671 1.00 0.00 C ATOM 533 CG1 ILE A 37 7.015 -6.240 0.404 1.00 0.00 C ATOM 534 CG2 ILE A 37 6.470 -5.516 2.765 1.00 0.00 C ATOM 535 CD1 ILE A 37 6.584 -4.948 -0.301 1.00 0.00 C ATOM 0 H ILE A 37 5.522 -8.593 0.433 1.00 0.00 H new ATOM 0 HA ILE A 37 7.617 -8.002 2.311 1.00 0.00 H new ATOM 0 HB ILE A 37 5.130 -6.524 1.436 1.00 0.00 H new ATOM 0 HG12 ILE A 37 8.068 -6.161 0.675 1.00 0.00 H new ATOM 0 HG13 ILE A 37 6.927 -7.071 -0.296 1.00 0.00 H new ATOM 0 HG21 ILE A 37 6.218 -4.524 2.391 1.00 0.00 H new ATOM 0 HG22 ILE A 37 5.863 -5.738 3.643 1.00 0.00 H new ATOM 0 HG23 ILE A 37 7.525 -5.544 3.037 1.00 0.00 H new ATOM 0 HD11 ILE A 37 7.206 -4.789 -1.182 1.00 0.00 H new ATOM 0 HD12 ILE A 37 5.540 -5.030 -0.604 1.00 0.00 H new ATOM 0 HD13 ILE A 37 6.699 -4.106 0.381 1.00 0.00 H new ATOM 547 N ALA A 38 6.551 -8.104 4.605 1.00 0.00 N ATOM 548 CA ALA A 38 6.026 -8.360 5.941 1.00 0.00 C ATOM 549 C ALA A 38 5.036 -7.261 6.339 1.00 0.00 C ATOM 550 O ALA A 38 5.266 -6.512 7.287 1.00 0.00 O ATOM 551 CB ALA A 38 7.184 -8.480 6.936 1.00 0.00 C ATOM 0 H ALA A 38 7.498 -7.726 4.605 1.00 0.00 H new ATOM 0 HA ALA A 38 5.481 -9.304 5.949 1.00 0.00 H new ATOM 0 HB1 ALA A 38 6.788 -8.671 7.933 1.00 0.00 H new ATOM 0 HB2 ALA A 38 7.834 -9.303 6.640 1.00 0.00 H new ATOM 0 HB3 ALA A 38 7.755 -7.551 6.944 1.00 0.00 H new ATOM 557 N ILE A 39 3.930 -7.162 5.602 1.00 0.00 N ATOM 558 CA ILE A 39 2.828 -6.284 5.952 1.00 0.00 C ATOM 559 C ILE A 39 2.193 -6.771 7.253 1.00 0.00 C ATOM 560 O ILE A 39 1.977 -7.969 7.433 1.00 0.00 O ATOM 561 CB ILE A 39 1.813 -6.242 4.796 1.00 0.00 C ATOM 562 CG1 ILE A 39 2.279 -5.302 3.668 1.00 0.00 C ATOM 563 CG2 ILE A 39 0.378 -5.910 5.228 1.00 0.00 C ATOM 564 CD1 ILE A 39 2.277 -3.804 4.003 1.00 0.00 C ATOM 0 H ILE A 39 3.778 -7.692 4.744 1.00 0.00 H new ATOM 0 HA ILE A 39 3.187 -5.267 6.111 1.00 0.00 H new ATOM 0 HB ILE A 39 1.778 -7.262 4.413 1.00 0.00 H new ATOM 0 HG12 ILE A 39 3.289 -5.588 3.376 1.00 0.00 H new ATOM 0 HG13 ILE A 39 1.639 -5.462 2.800 1.00 0.00 H new ATOM 0 HG21 ILE A 39 -0.272 -5.901 4.353 1.00 0.00 H new ATOM 0 HG22 ILE A 39 0.027 -6.663 5.933 1.00 0.00 H new ATOM 0 HG23 ILE A 39 0.359 -4.930 5.705 1.00 0.00 H new ATOM 0 HD11 ILE A 39 2.622 -3.237 3.138 1.00 0.00 H new ATOM 0 HD12 ILE A 39 1.266 -3.490 4.262 1.00 0.00 H new ATOM 0 HD13 ILE A 39 2.941 -3.619 4.847 1.00 0.00 H new ATOM 576 N ASP A 40 1.875 -5.821 8.133 1.00 0.00 N ATOM 577 CA ASP A 40 1.099 -6.002 9.344 1.00 0.00 C ATOM 578 C ASP A 40 0.721 -4.610 9.849 1.00 0.00 C ATOM 579 O ASP A 40 1.122 -3.596 9.268 1.00 0.00 O ATOM 580 CB ASP A 40 1.884 -6.789 10.414 1.00 0.00 C ATOM 581 CG ASP A 40 2.890 -5.948 11.193 1.00 0.00 C ATOM 582 OD1 ASP A 40 3.347 -4.920 10.644 1.00 0.00 O ATOM 583 OD2 ASP A 40 3.133 -6.293 12.367 1.00 0.00 O ATOM 0 H ASP A 40 2.172 -4.854 8.006 1.00 0.00 H new ATOM 0 HA ASP A 40 0.206 -6.591 9.133 1.00 0.00 H new ATOM 0 HB2 ASP A 40 1.177 -7.232 11.115 1.00 0.00 H new ATOM 0 HB3 ASP A 40 2.411 -7.611 9.931 1.00 0.00 H new ATOM 588 N LYS A 41 0.029 -4.576 10.988 1.00 0.00 N ATOM 589 CA LYS A 41 -0.366 -3.382 11.725 1.00 0.00 C ATOM 590 C LYS A 41 0.818 -2.726 12.465 1.00 0.00 C ATOM 591 O LYS A 41 0.604 -1.987 13.429 1.00 0.00 O ATOM 592 CB LYS A 41 -1.492 -3.799 12.690 1.00 0.00 C ATOM 593 CG LYS A 41 -2.269 -2.644 13.354 1.00 0.00 C ATOM 594 CD LYS A 41 -2.568 -2.912 14.846 1.00 0.00 C ATOM 595 CE LYS A 41 -2.072 -1.780 15.757 1.00 0.00 C ATOM 596 NZ LYS A 41 -0.598 -1.700 15.796 1.00 0.00 N ATOM 0 H LYS A 41 -0.287 -5.431 11.445 1.00 0.00 H new ATOM 0 HA LYS A 41 -0.720 -2.617 11.034 1.00 0.00 H new ATOM 0 HB2 LYS A 41 -2.201 -4.422 12.144 1.00 0.00 H new ATOM 0 HB3 LYS A 41 -1.061 -4.420 13.475 1.00 0.00 H new ATOM 0 HG2 LYS A 41 -1.693 -1.723 13.262 1.00 0.00 H new ATOM 0 HG3 LYS A 41 -3.207 -2.488 12.821 1.00 0.00 H new ATOM 0 HD2 LYS A 41 -3.642 -3.039 14.981 1.00 0.00 H new ATOM 0 HD3 LYS A 41 -2.097 -3.848 15.145 1.00 0.00 H new ATOM 0 HE2 LYS A 41 -2.476 -0.830 15.407 1.00 0.00 H new ATOM 0 HE3 LYS A 41 -2.452 -1.935 16.767 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 -0.310 -0.762 16.142 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 -0.227 -2.433 16.434 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 -0.217 -1.848 14.840 1.00 0.00 H new ATOM 610 N LYS A 42 2.060 -2.961 12.040 1.00 0.00 N ATOM 611 CA LYS A 42 3.224 -2.180 12.425 1.00 0.00 C ATOM 612 C LYS A 42 3.768 -1.555 11.142 1.00 0.00 C ATOM 613 O LYS A 42 3.827 -0.334 11.022 1.00 0.00 O ATOM 614 CB LYS A 42 4.290 -3.052 13.114 1.00 0.00 C ATOM 615 CG LYS A 42 3.749 -3.841 14.316 1.00 0.00 C ATOM 616 CD LYS A 42 4.774 -4.872 14.820 1.00 0.00 C ATOM 617 CE LYS A 42 6.024 -4.270 15.481 1.00 0.00 C ATOM 618 NZ LYS A 42 5.718 -3.613 16.768 1.00 0.00 N ATOM 0 H LYS A 42 2.285 -3.723 11.400 1.00 0.00 H new ATOM 0 HA LYS A 42 2.951 -1.414 13.151 1.00 0.00 H new ATOM 0 HB2 LYS A 42 4.703 -3.751 12.386 1.00 0.00 H new ATOM 0 HB3 LYS A 42 5.110 -2.416 13.446 1.00 0.00 H new ATOM 0 HG2 LYS A 42 3.498 -3.152 15.122 1.00 0.00 H new ATOM 0 HG3 LYS A 42 2.828 -4.350 14.034 1.00 0.00 H new ATOM 0 HD2 LYS A 42 4.283 -5.531 15.537 1.00 0.00 H new ATOM 0 HD3 LYS A 42 5.088 -5.492 13.980 1.00 0.00 H new ATOM 0 HE2 LYS A 42 6.761 -5.057 15.644 1.00 0.00 H new ATOM 0 HE3 LYS A 42 6.476 -3.545 14.804 1.00 0.00 H new ATOM 0 HZ1 LYS A 42 6.595 -3.238 17.183 1.00 0.00 H new ATOM 0 HZ2 LYS A 42 5.048 -2.833 16.609 1.00 0.00 H new ATOM 0 HZ3 LYS A 42 5.295 -4.305 17.419 1.00 0.00 H new ATOM 632 N SER A 43 4.138 -2.398 10.176 1.00 0.00 N ATOM 633 CA SER A 43 4.758 -1.989 8.928 1.00 0.00 C ATOM 634 C SER A 43 3.821 -1.056 8.160 1.00 0.00 C ATOM 635 O SER A 43 4.169 0.106 7.922 1.00 0.00 O ATOM 636 CB SER A 43 5.141 -3.229 8.105 1.00 0.00 C ATOM 637 OG SER A 43 6.146 -2.903 7.167 1.00 0.00 O ATOM 0 H SER A 43 4.009 -3.407 10.248 1.00 0.00 H new ATOM 0 HA SER A 43 5.674 -1.435 9.135 1.00 0.00 H new ATOM 0 HB2 SER A 43 5.495 -4.019 8.768 1.00 0.00 H new ATOM 0 HB3 SER A 43 4.263 -3.616 7.588 1.00 0.00 H new ATOM 0 HG SER A 43 6.383 -3.701 6.650 1.00 0.00 H new ATOM 643 N ALA A 44 2.618 -1.559 7.818 1.00 0.00 N ATOM 644 CA ALA A 44 1.577 -0.860 7.052 1.00 0.00 C ATOM 645 C ALA A 44 1.487 0.600 7.481 1.00 0.00 C ATOM 646 O ALA A 44 1.439 1.544 6.695 1.00 0.00 O ATOM 647 CB ALA A 44 0.228 -1.537 7.316 1.00 0.00 C ATOM 0 H ALA A 44 2.337 -2.504 8.081 1.00 0.00 H new ATOM 0 HA ALA A 44 1.828 -0.904 5.992 1.00 0.00 H new ATOM 0 HB1 ALA A 44 -0.552 -1.026 6.752 1.00 0.00 H new ATOM 0 HB2 ALA A 44 0.277 -2.580 7.004 1.00 0.00 H new ATOM 0 HB3 ALA A 44 -0.002 -1.487 8.380 1.00 0.00 H new ATOM 653 N HIS A 45 1.475 0.740 8.794 1.00 0.00 N ATOM 654 CA HIS A 45 1.083 1.926 9.512 1.00 0.00 C ATOM 655 C HIS A 45 2.266 2.775 9.940 1.00 0.00 C ATOM 656 O HIS A 45 2.067 3.764 10.653 1.00 0.00 O ATOM 657 CB HIS A 45 0.255 1.477 10.710 1.00 0.00 C ATOM 658 CG HIS A 45 -1.221 1.615 10.458 1.00 0.00 C ATOM 659 ND1 HIS A 45 -2.078 2.240 11.324 1.00 0.00 N ATOM 660 CD2 HIS A 45 -1.915 1.322 9.306 1.00 0.00 C ATOM 661 CE1 HIS A 45 -3.268 2.304 10.719 1.00 0.00 C ATOM 662 NE2 HIS A 45 -3.230 1.767 9.486 1.00 0.00 N ATOM 0 H HIS A 45 1.755 -0.017 9.417 1.00 0.00 H new ATOM 0 HA HIS A 45 0.497 2.569 8.855 1.00 0.00 H new ATOM 0 HB2 HIS A 45 0.488 0.438 10.942 1.00 0.00 H new ATOM 0 HB3 HIS A 45 0.531 2.068 11.583 1.00 0.00 H new ATOM 0 HD1 HIS A 45 -1.851 2.590 12.255 1.00 0.00 H new ATOM 0 HD2 HIS A 45 -1.518 0.838 8.426 1.00 0.00 H new ATOM 0 HE1 HIS A 45 -4.152 2.734 11.165 1.00 0.00 H new ATOM 670 N LYS A 46 3.471 2.429 9.494 1.00 0.00 N ATOM 671 CA LYS A 46 4.658 3.190 9.838 1.00 0.00 C ATOM 672 C LYS A 46 5.257 3.726 8.557 1.00 0.00 C ATOM 673 O LYS A 46 5.142 4.917 8.282 1.00 0.00 O ATOM 674 CB LYS A 46 5.646 2.361 10.674 1.00 0.00 C ATOM 675 CG LYS A 46 6.748 3.303 11.182 1.00 0.00 C ATOM 676 CD LYS A 46 7.685 2.685 12.229 1.00 0.00 C ATOM 677 CE LYS A 46 8.744 1.776 11.588 1.00 0.00 C ATOM 678 NZ LYS A 46 9.767 1.348 12.568 1.00 0.00 N ATOM 0 H LYS A 46 3.646 1.624 8.893 1.00 0.00 H new ATOM 0 HA LYS A 46 4.396 4.032 10.479 1.00 0.00 H new ATOM 0 HB2 LYS A 46 5.133 1.889 11.512 1.00 0.00 H new ATOM 0 HB3 LYS A 46 6.077 1.561 10.072 1.00 0.00 H new ATOM 0 HG2 LYS A 46 7.344 3.636 10.332 1.00 0.00 H new ATOM 0 HG3 LYS A 46 6.281 4.190 11.610 1.00 0.00 H new ATOM 0 HD2 LYS A 46 8.179 3.480 12.787 1.00 0.00 H new ATOM 0 HD3 LYS A 46 7.099 2.109 12.945 1.00 0.00 H new ATOM 0 HE2 LYS A 46 8.259 0.898 11.162 1.00 0.00 H new ATOM 0 HE3 LYS A 46 9.227 2.304 10.766 1.00 0.00 H new ATOM 0 HZ1 LYS A 46 10.464 0.736 12.097 1.00 0.00 H new ATOM 0 HZ2 LYS A 46 10.247 2.185 12.956 1.00 0.00 H new ATOM 0 HZ3 LYS A 46 9.310 0.822 13.340 1.00 0.00 H new ATOM 692 N ASP A 47 5.887 2.833 7.795 1.00 0.00 N ATOM 693 CA ASP A 47 6.625 3.204 6.601 1.00 0.00 C ATOM 694 C ASP A 47 6.504 2.108 5.544 1.00 0.00 C ATOM 695 O ASP A 47 7.472 1.748 4.879 1.00 0.00 O ATOM 696 CB ASP A 47 8.074 3.542 6.982 1.00 0.00 C ATOM 697 CG ASP A 47 8.821 4.259 5.863 1.00 0.00 C ATOM 698 OD1 ASP A 47 8.163 5.042 5.142 1.00 0.00 O ATOM 699 OD2 ASP A 47 10.051 4.057 5.795 1.00 0.00 O ATOM 0 H ASP A 47 5.897 1.832 7.993 1.00 0.00 H new ATOM 0 HA ASP A 47 6.201 4.101 6.150 1.00 0.00 H new ATOM 0 HB2 ASP A 47 8.075 4.168 7.874 1.00 0.00 H new ATOM 0 HB3 ASP A 47 8.603 2.624 7.237 1.00 0.00 H new ATOM 704 N ALA A 48 5.288 1.571 5.399 1.00 0.00 N ATOM 705 CA ALA A 48 4.928 0.651 4.333 1.00 0.00 C ATOM 706 C ALA A 48 3.763 1.222 3.527 1.00 0.00 C ATOM 707 O ALA A 48 3.937 1.511 2.343 1.00 0.00 O ATOM 708 CB ALA A 48 4.594 -0.714 4.925 1.00 0.00 C ATOM 0 H ALA A 48 4.517 1.772 6.035 1.00 0.00 H new ATOM 0 HA ALA A 48 5.769 0.523 3.652 1.00 0.00 H new ATOM 0 HB1 ALA A 48 4.324 -1.402 4.124 1.00 0.00 H new ATOM 0 HB2 ALA A 48 5.462 -1.101 5.459 1.00 0.00 H new ATOM 0 HB3 ALA A 48 3.757 -0.616 5.616 1.00 0.00 H new ATOM 714 N CYS A 49 2.583 1.394 4.143 1.00 0.00 N ATOM 715 CA CYS A 49 1.424 1.918 3.433 1.00 0.00 C ATOM 716 C CYS A 49 1.349 3.439 3.565 1.00 0.00 C ATOM 717 O CYS A 49 1.579 4.150 2.585 1.00 0.00 O ATOM 718 CB CYS A 49 0.121 1.215 3.762 1.00 0.00 C ATOM 719 SG CYS A 49 -0.038 -0.485 3.135 1.00 0.00 S ATOM 0 H CYS A 49 2.415 1.177 5.125 1.00 0.00 H new ATOM 0 HA CYS A 49 1.574 1.689 2.378 1.00 0.00 H new ATOM 0 HB2 CYS A 49 0.003 1.196 4.845 1.00 0.00 H new ATOM 0 HB3 CYS A 49 -0.702 1.808 3.363 1.00 0.00 H new ATOM 724 N LYS A 50 1.012 3.965 4.752 1.00 0.00 N ATOM 725 CA LYS A 50 0.848 5.405 4.953 1.00 0.00 C ATOM 726 C LYS A 50 2.196 6.145 4.991 1.00 0.00 C ATOM 727 O LYS A 50 2.558 6.729 6.012 1.00 0.00 O ATOM 728 CB LYS A 50 -0.026 5.692 6.188 1.00 0.00 C ATOM 729 CG LYS A 50 0.259 4.755 7.367 1.00 0.00 C ATOM 730 CD LYS A 50 -0.069 5.410 8.716 1.00 0.00 C ATOM 731 CE LYS A 50 1.028 6.411 9.124 1.00 0.00 C ATOM 732 NZ LYS A 50 1.337 6.339 10.567 1.00 0.00 N ATOM 0 H LYS A 50 0.848 3.407 5.590 1.00 0.00 H new ATOM 0 HA LYS A 50 0.319 5.803 4.087 1.00 0.00 H new ATOM 0 HB2 LYS A 50 0.134 6.722 6.506 1.00 0.00 H new ATOM 0 HB3 LYS A 50 -1.076 5.604 5.909 1.00 0.00 H new ATOM 0 HG2 LYS A 50 -0.327 3.843 7.255 1.00 0.00 H new ATOM 0 HG3 LYS A 50 1.309 4.463 7.352 1.00 0.00 H new ATOM 0 HD2 LYS A 50 -1.029 5.923 8.652 1.00 0.00 H new ATOM 0 HD3 LYS A 50 -0.169 4.642 9.483 1.00 0.00 H new ATOM 0 HE2 LYS A 50 1.933 6.211 8.550 1.00 0.00 H new ATOM 0 HE3 LYS A 50 0.708 7.422 8.872 1.00 0.00 H new ATOM 0 HZ1 LYS A 50 1.865 7.189 10.852 1.00 0.00 H new ATOM 0 HZ2 LYS A 50 0.451 6.284 11.109 1.00 0.00 H new ATOM 0 HZ3 LYS A 50 1.912 5.494 10.757 1.00 0.00 H new ATOM 746 N THR A 51 2.903 6.165 3.858 1.00 0.00 N ATOM 747 CA THR A 51 4.146 6.899 3.657 1.00 0.00 C ATOM 748 C THR A 51 4.149 7.509 2.249 1.00 0.00 C ATOM 749 O THR A 51 3.964 8.718 2.110 1.00 0.00 O ATOM 750 CB THR A 51 5.354 6.012 4.011 1.00 0.00 C ATOM 751 OG1 THR A 51 6.554 6.743 3.923 1.00 0.00 O ATOM 752 CG2 THR A 51 5.494 4.721 3.192 1.00 0.00 C ATOM 0 H THR A 51 2.611 5.650 3.027 1.00 0.00 H new ATOM 0 HA THR A 51 4.228 7.745 4.339 1.00 0.00 H new ATOM 0 HB THR A 51 5.157 5.696 5.036 1.00 0.00 H new ATOM 0 HG1 THR A 51 7.175 6.436 4.616 1.00 0.00 H new ATOM 0 HG21 THR A 51 6.376 4.174 3.523 1.00 0.00 H new ATOM 0 HG22 THR A 51 4.608 4.102 3.334 1.00 0.00 H new ATOM 0 HG23 THR A 51 5.597 4.970 2.136 1.00 0.00 H new ATOM 760 N CYS A 52 4.233 6.685 1.202 1.00 0.00 N ATOM 761 CA CYS A 52 4.183 7.124 -0.192 1.00 0.00 C ATOM 762 C CYS A 52 2.933 7.964 -0.435 1.00 0.00 C ATOM 763 O CYS A 52 2.999 9.044 -1.018 1.00 0.00 O ATOM 764 CB CYS A 52 4.173 5.911 -1.074 1.00 0.00 C ATOM 765 SG CYS A 52 3.952 6.388 -2.819 1.00 0.00 S ATOM 0 H CYS A 52 4.340 5.676 1.303 1.00 0.00 H new ATOM 0 HA CYS A 52 5.054 7.738 -0.419 1.00 0.00 H new ATOM 0 HB2 CYS A 52 5.107 5.362 -0.957 1.00 0.00 H new ATOM 0 HB3 CYS A 52 3.369 5.240 -0.770 1.00 0.00 H new ATOM 770 N HIS A 53 1.805 7.473 0.083 1.00 0.00 N ATOM 771 CA HIS A 53 0.510 8.135 0.092 1.00 0.00 C ATOM 772 C HIS A 53 0.559 9.588 0.568 1.00 0.00 C ATOM 773 O HIS A 53 -0.265 10.396 0.138 1.00 0.00 O ATOM 774 CB HIS A 53 -0.454 7.312 0.958 1.00 0.00 C ATOM 775 CG HIS A 53 -1.222 6.335 0.118 1.00 0.00 C ATOM 776 ND1 HIS A 53 -2.389 6.651 -0.528 1.00 0.00 N ATOM 777 CD2 HIS A 53 -0.742 5.167 -0.420 1.00 0.00 C ATOM 778 CE1 HIS A 53 -2.588 5.711 -1.460 1.00 0.00 C ATOM 779 NE2 HIS A 53 -1.641 4.767 -1.417 1.00 0.00 N ATOM 0 H HIS A 53 1.775 6.556 0.529 1.00 0.00 H new ATOM 0 HA HIS A 53 0.161 8.184 -0.939 1.00 0.00 H new ATOM 0 HB2 HIS A 53 0.106 6.777 1.726 1.00 0.00 H new ATOM 0 HB3 HIS A 53 -1.146 7.978 1.474 1.00 0.00 H new ATOM 0 HD1 HIS A 53 -2.992 7.451 -0.335 1.00 0.00 H new ATOM 0 HD2 HIS A 53 0.161 4.652 -0.129 1.00 0.00 H new ATOM 0 HE1 HIS A 53 -3.411 5.714 -2.160 1.00 0.00 H new ATOM 787 N LYS A 54 1.483 9.922 1.473 1.00 0.00 N ATOM 788 CA LYS A 54 1.633 11.286 1.952 1.00 0.00 C ATOM 789 C LYS A 54 2.176 12.151 0.816 1.00 0.00 C ATOM 790 O LYS A 54 1.593 13.178 0.474 1.00 0.00 O ATOM 791 CB LYS A 54 2.505 11.328 3.213 1.00 0.00 C ATOM 792 CG LYS A 54 2.004 10.311 4.252 1.00 0.00 C ATOM 793 CD LYS A 54 2.720 10.451 5.604 1.00 0.00 C ATOM 794 CE LYS A 54 2.307 11.697 6.403 1.00 0.00 C ATOM 795 NZ LYS A 54 0.861 11.717 6.713 1.00 0.00 N ATOM 0 H LYS A 54 2.138 9.258 1.886 1.00 0.00 H new ATOM 0 HA LYS A 54 0.666 11.692 2.248 1.00 0.00 H new ATOM 0 HB2 LYS A 54 3.541 11.110 2.953 1.00 0.00 H new ATOM 0 HB3 LYS A 54 2.488 12.331 3.640 1.00 0.00 H new ATOM 0 HG2 LYS A 54 0.932 10.443 4.397 1.00 0.00 H new ATOM 0 HG3 LYS A 54 2.152 9.301 3.869 1.00 0.00 H new ATOM 0 HD2 LYS A 54 2.518 9.564 6.204 1.00 0.00 H new ATOM 0 HD3 LYS A 54 3.796 10.482 5.432 1.00 0.00 H new ATOM 0 HE2 LYS A 54 2.875 11.733 7.332 1.00 0.00 H new ATOM 0 HE3 LYS A 54 2.566 12.591 5.836 1.00 0.00 H new ATOM 0 HZ1 LYS A 54 0.669 12.447 7.429 1.00 0.00 H new ATOM 0 HZ2 LYS A 54 0.324 11.930 5.849 1.00 0.00 H new ATOM 0 HZ3 LYS A 54 0.572 10.788 7.080 1.00 0.00 H new ATOM 809 N SER A 55 3.262 11.703 0.187 1.00 0.00 N ATOM 810 CA SER A 55 3.797 12.289 -1.029 1.00 0.00 C ATOM 811 C SER A 55 2.928 11.882 -2.226 1.00 0.00 C ATOM 812 O SER A 55 3.419 11.268 -3.177 1.00 0.00 O ATOM 813 CB SER A 55 5.246 11.801 -1.173 1.00 0.00 C ATOM 814 OG SER A 55 5.325 10.434 -0.808 1.00 0.00 O ATOM 0 H SER A 55 3.802 10.905 0.521 1.00 0.00 H new ATOM 0 HA SER A 55 3.787 13.378 -0.989 1.00 0.00 H new ATOM 0 HB2 SER A 55 5.585 11.934 -2.200 1.00 0.00 H new ATOM 0 HB3 SER A 55 5.905 12.396 -0.541 1.00 0.00 H new ATOM 0 HG SER A 55 4.495 9.979 -1.062 1.00 0.00 H new ATOM 820 N ASN A 56 1.629 12.197 -2.192 1.00 0.00 N ATOM 821 CA ASN A 56 0.733 11.814 -3.273 1.00 0.00 C ATOM 822 C ASN A 56 -0.619 12.513 -3.201 1.00 0.00 C ATOM 823 O ASN A 56 -0.806 13.412 -2.383 1.00 0.00 O ATOM 824 CB ASN A 56 0.564 10.287 -3.313 1.00 0.00 C ATOM 825 CG ASN A 56 0.774 9.823 -4.739 1.00 0.00 C ATOM 826 OD1 ASN A 56 -0.184 9.592 -5.465 1.00 0.00 O ATOM 827 ND2 ASN A 56 2.034 9.759 -5.160 1.00 0.00 N ATOM 0 H ASN A 56 1.183 12.712 -1.432 1.00 0.00 H new ATOM 0 HA ASN A 56 1.197 12.144 -4.202 1.00 0.00 H new ATOM 0 HB2 ASN A 56 1.283 9.808 -2.648 1.00 0.00 H new ATOM 0 HB3 ASN A 56 -0.430 10.006 -2.964 1.00 0.00 H new ATOM 0 HD21 ASN A 56 2.236 9.508 -6.128 1.00 0.00 H new ATOM 0 HD22 ASN A 56 2.798 9.961 -4.515 1.00 0.00 H new ATOM 834 N ASN A 57 -1.537 12.102 -4.081 1.00 0.00 N ATOM 835 CA ASN A 57 -2.913 12.577 -4.145 1.00 0.00 C ATOM 836 C ASN A 57 -3.871 11.421 -3.837 1.00 0.00 C ATOM 837 O ASN A 57 -3.444 10.294 -3.589 1.00 0.00 O ATOM 838 CB ASN A 57 -3.185 13.162 -5.541 1.00 0.00 C ATOM 839 CG ASN A 57 -3.242 12.070 -6.607 1.00 0.00 C ATOM 840 OD1 ASN A 57 -2.208 11.626 -7.093 1.00 0.00 O ATOM 841 ND2 ASN A 57 -4.443 11.623 -6.959 1.00 0.00 N ATOM 0 H ASN A 57 -1.329 11.402 -4.794 1.00 0.00 H new ATOM 0 HA ASN A 57 -3.072 13.360 -3.403 1.00 0.00 H new ATOM 0 HB2 ASN A 57 -4.128 13.709 -5.529 1.00 0.00 H new ATOM 0 HB3 ASN A 57 -2.403 13.878 -5.795 1.00 0.00 H new ATOM 0 HD21 ASN A 57 -4.528 10.884 -7.657 1.00 0.00 H new ATOM 0 HD22 ASN A 57 -5.280 12.019 -6.531 1.00 0.00 H new ATOM 848 N GLY A 58 -5.178 11.698 -3.883 1.00 0.00 N ATOM 849 CA GLY A 58 -6.202 10.685 -3.689 1.00 0.00 C ATOM 850 C GLY A 58 -6.341 10.364 -2.198 1.00 0.00 C ATOM 851 O GLY A 58 -6.478 11.295 -1.400 1.00 0.00 O ATOM 0 H GLY A 58 -5.548 12.632 -4.056 1.00 0.00 H new ATOM 0 HA2 GLY A 58 -7.155 11.038 -4.084 1.00 0.00 H new ATOM 0 HA3 GLY A 58 -5.942 9.782 -4.242 1.00 0.00 H new ATOM 855 N PRO A 59 -6.314 9.087 -1.782 1.00 0.00 N ATOM 856 CA PRO A 59 -6.438 8.697 -0.383 1.00 0.00 C ATOM 857 C PRO A 59 -5.122 8.963 0.355 1.00 0.00 C ATOM 858 O PRO A 59 -4.403 8.052 0.761 1.00 0.00 O ATOM 859 CB PRO A 59 -6.825 7.220 -0.420 1.00 0.00 C ATOM 860 CG PRO A 59 -6.114 6.727 -1.666 1.00 0.00 C ATOM 861 CD PRO A 59 -6.200 7.909 -2.629 1.00 0.00 C ATOM 0 HA PRO A 59 -7.189 9.269 0.163 1.00 0.00 H new ATOM 0 HB2 PRO A 59 -6.493 6.691 0.473 1.00 0.00 H new ATOM 0 HB3 PRO A 59 -7.904 7.085 -0.488 1.00 0.00 H new ATOM 0 HG2 PRO A 59 -5.079 6.458 -1.455 1.00 0.00 H new ATOM 0 HG3 PRO A 59 -6.597 5.840 -2.077 1.00 0.00 H new ATOM 0 HD2 PRO A 59 -5.315 7.965 -3.263 1.00 0.00 H new ATOM 0 HD3 PRO A 59 -7.061 7.815 -3.291 1.00 0.00 H new ATOM 869 N THR A 60 -4.824 10.246 0.527 1.00 0.00 N ATOM 870 CA THR A 60 -3.749 10.767 1.353 1.00 0.00 C ATOM 871 C THR A 60 -4.285 11.027 2.764 1.00 0.00 C ATOM 872 O THR A 60 -3.575 10.830 3.750 1.00 0.00 O ATOM 873 CB THR A 60 -3.217 12.039 0.676 1.00 0.00 C ATOM 874 OG1 THR A 60 -2.654 11.683 -0.569 1.00 0.00 O ATOM 875 CG2 THR A 60 -2.171 12.767 1.519 1.00 0.00 C ATOM 0 H THR A 60 -5.355 10.986 0.069 1.00 0.00 H new ATOM 0 HA THR A 60 -2.926 10.059 1.451 1.00 0.00 H new ATOM 0 HB THR A 60 -4.054 12.725 0.550 1.00 0.00 H new ATOM 0 HG1 THR A 60 -1.802 11.221 -0.423 1.00 0.00 H new ATOM 0 HG21 THR A 60 -1.832 13.657 0.989 1.00 0.00 H new ATOM 0 HG22 THR A 60 -2.611 13.058 2.473 1.00 0.00 H new ATOM 0 HG23 THR A 60 -1.323 12.106 1.697 1.00 0.00 H new ATOM 883 N LYS A 61 -5.544 11.474 2.862 1.00 0.00 N ATOM 884 CA LYS A 61 -6.221 11.630 4.141 1.00 0.00 C ATOM 885 C LYS A 61 -6.525 10.266 4.771 1.00 0.00 C ATOM 886 O LYS A 61 -6.461 9.237 4.099 1.00 0.00 O ATOM 887 CB LYS A 61 -7.449 12.536 4.006 1.00 0.00 C ATOM 888 CG LYS A 61 -8.589 11.773 3.345 1.00 0.00 C ATOM 889 CD LYS A 61 -9.759 12.645 2.866 1.00 0.00 C ATOM 890 CE LYS A 61 -10.434 13.463 3.981 1.00 0.00 C ATOM 891 NZ LYS A 61 -9.714 14.716 4.293 1.00 0.00 N ATOM 0 H LYS A 61 -6.113 11.735 2.057 1.00 0.00 H new ATOM 0 HA LYS A 61 -5.552 12.137 4.836 1.00 0.00 H new ATOM 0 HB2 LYS A 61 -7.759 12.890 4.989 1.00 0.00 H new ATOM 0 HB3 LYS A 61 -7.198 13.416 3.414 1.00 0.00 H new ATOM 0 HG2 LYS A 61 -8.192 11.223 2.492 1.00 0.00 H new ATOM 0 HG3 LYS A 61 -8.970 11.035 4.051 1.00 0.00 H new ATOM 0 HD2 LYS A 61 -9.397 13.328 2.098 1.00 0.00 H new ATOM 0 HD3 LYS A 61 -10.506 12.005 2.397 1.00 0.00 H new ATOM 0 HE2 LYS A 61 -11.455 13.701 3.682 1.00 0.00 H new ATOM 0 HE3 LYS A 61 -10.500 12.854 4.882 1.00 0.00 H new ATOM 0 HZ1 LYS A 61 -9.417 14.707 5.290 1.00 0.00 H new ATOM 0 HZ2 LYS A 61 -8.876 14.796 3.682 1.00 0.00 H new ATOM 0 HZ3 LYS A 61 -10.342 15.528 4.127 1.00 0.00 H new ATOM 905 N CYS A 62 -6.869 10.269 6.063 1.00 0.00 N ATOM 906 CA CYS A 62 -7.006 9.048 6.843 1.00 0.00 C ATOM 907 C CYS A 62 -8.083 8.123 6.267 1.00 0.00 C ATOM 908 O CYS A 62 -7.811 6.974 5.913 1.00 0.00 O ATOM 909 CB CYS A 62 -7.289 9.402 8.285 1.00 0.00 C ATOM 910 SG CYS A 62 -7.600 7.924 9.319 1.00 0.00 S ATOM 0 H CYS A 62 -7.059 11.121 6.591 1.00 0.00 H new ATOM 0 HA CYS A 62 -6.068 8.495 6.793 1.00 0.00 H new ATOM 0 HB2 CYS A 62 -6.443 9.956 8.693 1.00 0.00 H new ATOM 0 HB3 CYS A 62 -8.155 10.063 8.331 1.00 0.00 H new ATOM 915 N GLY A 63 -9.302 8.653 6.145 1.00 0.00 N ATOM 916 CA GLY A 63 -10.384 8.012 5.419 1.00 0.00 C ATOM 917 C GLY A 63 -10.032 7.997 3.935 1.00 0.00 C ATOM 918 O GLY A 63 -10.431 8.896 3.196 1.00 0.00 O ATOM 0 H GLY A 63 -9.562 9.550 6.555 1.00 0.00 H new ATOM 0 HA2 GLY A 63 -10.534 6.995 5.783 1.00 0.00 H new ATOM 0 HA3 GLY A 63 -11.319 8.549 5.581 1.00 0.00 H new ATOM 922 N GLY A 64 -9.232 7.012 3.529 1.00 0.00 N ATOM 923 CA GLY A 64 -8.735 6.878 2.173 1.00 0.00 C ATOM 924 C GLY A 64 -8.523 5.407 1.828 1.00 0.00 C ATOM 925 O GLY A 64 -9.322 4.820 1.104 1.00 0.00 O ATOM 0 H GLY A 64 -8.908 6.272 4.152 1.00 0.00 H new ATOM 0 HA2 GLY A 64 -9.442 7.324 1.474 1.00 0.00 H new ATOM 0 HA3 GLY A 64 -7.796 7.422 2.067 1.00 0.00 H new ATOM 929 N CYS A 65 -7.448 4.802 2.349 1.00 0.00 N ATOM 930 CA CYS A 65 -7.184 3.371 2.174 1.00 0.00 C ATOM 931 C CYS A 65 -8.361 2.564 2.716 1.00 0.00 C ATOM 932 O CYS A 65 -8.769 1.558 2.141 1.00 0.00 O ATOM 933 CB CYS A 65 -5.925 2.975 2.904 1.00 0.00 C ATOM 934 SG CYS A 65 -4.490 3.710 2.092 1.00 0.00 S ATOM 0 H CYS A 65 -6.741 5.289 2.900 1.00 0.00 H new ATOM 0 HA CYS A 65 -7.055 3.166 1.111 1.00 0.00 H new ATOM 0 HB2 CYS A 65 -5.976 3.305 3.941 1.00 0.00 H new ATOM 0 HB3 CYS A 65 -5.829 1.889 2.920 1.00 0.00 H new ATOM 939 N HIS A 66 -8.871 3.027 3.855 1.00 0.00 N ATOM 940 CA HIS A 66 -9.975 2.444 4.583 1.00 0.00 C ATOM 941 C HIS A 66 -11.270 3.158 4.227 1.00 0.00 C ATOM 942 O HIS A 66 -11.343 4.385 4.302 1.00 0.00 O ATOM 943 CB HIS A 66 -9.684 2.605 6.068 1.00 0.00 C ATOM 944 CG HIS A 66 -8.475 1.812 6.480 1.00 0.00 C ATOM 945 ND1 HIS A 66 -8.440 0.460 6.724 1.00 0.00 N ATOM 946 CD2 HIS A 66 -7.264 2.337 6.817 1.00 0.00 C ATOM 947 CE1 HIS A 66 -7.238 0.188 7.261 1.00 0.00 C ATOM 948 NE2 HIS A 66 -6.490 1.306 7.353 1.00 0.00 N ATOM 0 H HIS A 66 -8.501 3.861 4.311 1.00 0.00 H new ATOM 0 HA HIS A 66 -10.087 1.390 4.327 1.00 0.00 H new ATOM 0 HB2 HIS A 66 -9.525 3.659 6.297 1.00 0.00 H new ATOM 0 HB3 HIS A 66 -10.549 2.280 6.647 1.00 0.00 H new ATOM 0 HD1 HIS A 66 -9.185 -0.210 6.534 1.00 0.00 H new ATOM 0 HD2 HIS A 66 -6.958 3.365 6.692 1.00 0.00 H new ATOM 0 HE1 HIS A 66 -6.915 -0.793 7.576 1.00 0.00 H new ATOM 956 N ILE A 67 -12.293 2.375 3.889 1.00 0.00 N ATOM 957 CA ILE A 67 -13.643 2.837 3.641 1.00 0.00 C ATOM 958 C ILE A 67 -14.443 2.513 4.903 1.00 0.00 C ATOM 959 O ILE A 67 -14.649 1.340 5.209 1.00 0.00 O ATOM 960 CB ILE A 67 -14.211 2.133 2.391 1.00 0.00 C ATOM 961 CG1 ILE A 67 -13.288 2.276 1.163 1.00 0.00 C ATOM 962 CG2 ILE A 67 -15.585 2.731 2.056 1.00 0.00 C ATOM 963 CD1 ILE A 67 -12.278 1.128 1.017 1.00 0.00 C ATOM 0 H ILE A 67 -12.193 1.366 3.778 1.00 0.00 H new ATOM 0 HA ILE A 67 -13.687 3.907 3.439 1.00 0.00 H new ATOM 0 HB ILE A 67 -14.292 1.071 2.622 1.00 0.00 H new ATOM 0 HG12 ILE A 67 -13.900 2.327 0.263 1.00 0.00 H new ATOM 0 HG13 ILE A 67 -12.746 3.219 1.234 1.00 0.00 H new ATOM 0 HG21 ILE A 67 -15.991 2.237 1.173 1.00 0.00 H new ATOM 0 HG22 ILE A 67 -16.261 2.583 2.898 1.00 0.00 H new ATOM 0 HG23 ILE A 67 -15.479 3.798 1.859 1.00 0.00 H new ATOM 0 HD11 ILE A 67 -11.663 1.295 0.133 1.00 0.00 H new ATOM 0 HD12 ILE A 67 -11.641 1.089 1.900 1.00 0.00 H new ATOM 0 HD13 ILE A 67 -12.813 0.184 0.914 1.00 0.00 H new ATOM 975 N LYS A 68 -14.859 3.529 5.660 1.00 0.00 N ATOM 976 CA LYS A 68 -15.637 3.366 6.873 1.00 0.00 C ATOM 977 C LYS A 68 -16.532 4.587 6.994 1.00 0.00 C ATOM 978 O LYS A 68 -17.655 4.435 7.526 1.00 0.00 O ATOM 979 CB LYS A 68 -14.697 3.248 8.085 1.00 0.00 C ATOM 980 CG LYS A 68 -15.457 3.085 9.416 1.00 0.00 C ATOM 981 CD LYS A 68 -15.216 4.230 10.421 1.00 0.00 C ATOM 982 CE LYS A 68 -15.678 5.629 9.973 1.00 0.00 C ATOM 983 NZ LYS A 68 -17.134 5.724 9.733 1.00 0.00 N ATOM 984 OXT LYS A 68 -16.035 5.690 6.684 1.00 0.00 O ATOM 0 H LYS A 68 -14.657 4.504 5.437 1.00 0.00 H new ATOM 0 HA LYS A 68 -16.240 2.459 6.839 1.00 0.00 H new ATOM 0 HB2 LYS A 68 -14.034 2.394 7.943 1.00 0.00 H new ATOM 0 HB3 LYS A 68 -14.067 4.136 8.138 1.00 0.00 H new ATOM 0 HG2 LYS A 68 -16.525 3.018 9.207 1.00 0.00 H new ATOM 0 HG3 LYS A 68 -15.163 2.142 9.877 1.00 0.00 H new ATOM 0 HD2 LYS A 68 -15.724 3.982 11.353 1.00 0.00 H new ATOM 0 HD3 LYS A 68 -14.150 4.275 10.642 1.00 0.00 H new ATOM 0 HE2 LYS A 68 -15.396 6.356 10.734 1.00 0.00 H new ATOM 0 HE3 LYS A 68 -15.149 5.902 9.060 1.00 0.00 H new ATOM 0 HZ1 LYS A 68 -17.350 6.625 9.261 1.00 0.00 H new ATOM 0 HZ2 LYS A 68 -17.438 4.934 9.128 1.00 0.00 H new ATOM 0 HZ3 LYS A 68 -17.639 5.679 10.641 1.00 0.00 H new TER 998 LYS A 68 HETATM 999 FE HEC A 69 4.386 -6.713 -5.249 1.00 0.00 FE HETATM 1000 CHA HEC A 69 3.985 -9.354 -3.000 1.00 0.00 C HETATM 1001 CHB HEC A 69 5.873 -8.813 -7.532 1.00 0.00 C HETATM 1002 CHC HEC A 69 4.541 -4.081 -7.469 1.00 0.00 C HETATM 1003 CHD HEC A 69 3.226 -4.526 -2.779 1.00 0.00 C HETATM 1004 NA HEC A 69 4.848 -8.718 -5.263 1.00 0.00 N HETATM 1005 C1A HEC A 69 4.583 -9.596 -4.243 1.00 0.00 C HETATM 1006 C2A HEC A 69 5.025 -10.897 -4.677 1.00 0.00 C HETATM 1007 C3A HEC A 69 5.595 -10.752 -5.923 1.00 0.00 C HETATM 1008 C4A HEC A 69 5.455 -9.363 -6.307 1.00 0.00 C HETATM 1009 CMA HEC A 69 6.200 -11.879 -6.727 1.00 0.00 C HETATM 1010 CAA HEC A 69 4.781 -12.201 -3.954 1.00 0.00 C HETATM 1011 CBA HEC A 69 3.306 -12.621 -3.985 1.00 0.00 C HETATM 1012 CGA HEC A 69 2.792 -12.703 -5.418 1.00 0.00 C HETATM 1013 O1A HEC A 69 3.145 -13.700 -6.084 1.00 0.00 O HETATM 1014 O2A HEC A 69 2.082 -11.758 -5.828 1.00 0.00 O HETATM 1015 NB HEC A 69 5.080 -6.487 -7.166 1.00 0.00 N HETATM 1016 C1B HEC A 69 5.664 -7.476 -7.898 1.00 0.00 C HETATM 1017 C2B HEC A 69 6.062 -6.894 -9.162 1.00 0.00 C HETATM 1018 C3B HEC A 69 5.637 -5.581 -9.172 1.00 0.00 C HETATM 1019 C4B HEC A 69 5.040 -5.322 -7.880 1.00 0.00 C HETATM 1020 CMB HEC A 69 6.867 -7.590 -10.237 1.00 0.00 C HETATM 1021 CAB HEC A 69 5.734 -4.593 -10.325 1.00 0.00 C HETATM 1022 CBB HEC A 69 4.850 -4.976 -11.517 1.00 0.00 C HETATM 1023 NC HEC A 69 3.955 -4.678 -5.143 1.00 0.00 N HETATM 1024 C1C HEC A 69 4.094 -3.814 -6.181 1.00 0.00 C HETATM 1025 C2C HEC A 69 3.670 -2.515 -5.724 1.00 0.00 C HETATM 1026 C3C HEC A 69 3.416 -2.613 -4.376 1.00 0.00 C HETATM 1027 C4C HEC A 69 3.508 -4.012 -4.037 1.00 0.00 C HETATM 1028 CMC HEC A 69 3.519 -1.275 -6.561 1.00 0.00 C HETATM 1029 CAC HEC A 69 3.273 -1.468 -3.387 1.00 0.00 C HETATM 1030 CBC HEC A 69 1.933 -0.732 -3.444 1.00 0.00 C HETATM 1031 ND HEC A 69 3.706 -6.907 -3.251 1.00 0.00 N HETATM 1032 C1D HEC A 69 3.305 -5.871 -2.469 1.00 0.00 C HETATM 1033 C2D HEC A 69 2.954 -6.401 -1.180 1.00 0.00 C HETATM 1034 C3D HEC A 69 3.108 -7.766 -1.242 1.00 0.00 C HETATM 1035 C4D HEC A 69 3.626 -8.080 -2.556 1.00 0.00 C HETATM 1036 CMD HEC A 69 2.485 -5.587 0.002 1.00 0.00 C HETATM 1037 CAD HEC A 69 2.722 -8.718 -0.139 1.00 0.00 C HETATM 1038 CBD HEC A 69 1.205 -8.828 0.005 1.00 0.00 C HETATM 1039 CGD HEC A 69 0.828 -9.023 1.461 1.00 0.00 C HETATM 1040 O1D HEC A 69 0.682 -10.199 1.856 1.00 0.00 O HETATM 1041 O2D HEC A 69 0.684 -7.990 2.145 1.00 0.00 O HETATM 0 HMD3 HEC A 69 3.255 -4.866 0.276 1.00 0.00 H new HETATM 0 HMD2 HEC A 69 1.570 -5.057 -0.261 1.00 0.00 H new HETATM 0 HMD1 HEC A 69 2.291 -6.249 0.846 1.00 0.00 H new HETATM 0 HMC3 HEC A 69 4.479 -1.020 -7.010 1.00 0.00 H new HETATM 0 HMC2 HEC A 69 2.786 -1.454 -7.348 1.00 0.00 H new HETATM 0 HMC1 HEC A 69 3.182 -0.451 -5.932 1.00 0.00 H new HETATM 0 HMB3 HEC A 69 7.835 -7.886 -9.833 1.00 0.00 H new HETATM 0 HMB2 HEC A 69 6.330 -8.475 -10.578 1.00 0.00 H new HETATM 0 HMB1 HEC A 69 7.017 -6.911 -11.076 1.00 0.00 H new HETATM 0 HMA3 HEC A 69 7.020 -12.327 -6.165 1.00 0.00 H new HETATM 0 HMA2 HEC A 69 5.439 -12.634 -6.924 1.00 0.00 H new HETATM 0 HMA1 HEC A 69 6.578 -11.489 -7.672 1.00 0.00 H new HETATM 0 HBD2 HEC A 69 0.730 -7.927 -0.383 1.00 0.00 H new HETATM 0 HBD1 HEC A 69 0.836 -9.664 -0.589 1.00 0.00 H new HETATM 0 HBC3 HEC A 69 1.794 -0.307 -4.438 1.00 0.00 H new HETATM 0 HBC2 HEC A 69 1.124 -1.432 -3.232 1.00 0.00 H new HETATM 0 HBC1 HEC A 69 1.925 0.067 -2.703 1.00 0.00 H new HETATM 0 HBB3 HEC A 69 5.150 -5.954 -11.893 1.00 0.00 H new HETATM 0 HBB2 HEC A 69 3.808 -5.013 -11.200 1.00 0.00 H new HETATM 0 HBB1 HEC A 69 4.963 -4.233 -12.307 1.00 0.00 H new HETATM 0 HBA2 HEC A 69 3.189 -13.589 -3.497 1.00 0.00 H new HETATM 0 HBA1 HEC A 69 2.708 -11.905 -3.421 1.00 0.00 H new HETATM 0 HAD2 HEC A 69 3.141 -9.703 -0.345 1.00 0.00 H new HETATM 0 HAD1 HEC A 69 3.154 -8.379 0.803 1.00 0.00 H new HETATM 0 HAA2 HEC A 69 5.388 -12.984 -4.408 1.00 0.00 H new HETATM 0 HAA1 HEC A 69 5.107 -12.105 -2.918 1.00 0.00 H new HETATM 0 HHD HEC A 69 2.926 -3.832 -1.994 1.00 0.00 H new HETATM 0 HHC HEC A 69 4.501 -3.276 -8.203 1.00 0.00 H new HETATM 0 HHB HEC A 69 6.389 -9.464 -8.238 1.00 0.00 H new HETATM 0 HHA HEC A 69 3.790 -10.204 -2.346 1.00 0.00 H new HETATM 0 H2D HEC A 69 0.209 -8.210 2.973 1.00 0.00 H new HETATM 0 H2A HEC A 69 2.037 -11.783 -6.807 1.00 0.00 H new HETATM 1074 FE HEC A 70 -1.609 3.270 -2.672 1.00 0.00 FE HETATM 1075 CHA HEC A 70 -4.144 4.662 -4.628 1.00 0.00 C HETATM 1076 CHB HEC A 70 -4.006 1.535 -0.832 1.00 0.00 C HETATM 1077 CHC HEC A 70 0.901 1.796 -0.776 1.00 0.00 C HETATM 1078 CHD HEC A 70 0.782 5.119 -4.378 1.00 0.00 C HETATM 1079 NA HEC A 70 -3.718 3.159 -2.688 1.00 0.00 N HETATM 1080 C1A HEC A 70 -4.527 3.789 -3.603 1.00 0.00 C HETATM 1081 C2A HEC A 70 -5.878 3.324 -3.375 1.00 0.00 C HETATM 1082 C3A HEC A 70 -5.848 2.509 -2.265 1.00 0.00 C HETATM 1083 C4A HEC A 70 -4.463 2.366 -1.862 1.00 0.00 C HETATM 1084 CMA HEC A 70 -7.059 1.847 -1.648 1.00 0.00 C HETATM 1085 CAA HEC A 70 -7.079 3.513 -4.285 1.00 0.00 C HETATM 1086 CBA HEC A 70 -8.137 4.494 -3.765 1.00 0.00 C HETATM 1087 CGA HEC A 70 -9.451 4.385 -4.528 1.00 0.00 C HETATM 1088 O1A HEC A 70 -9.421 3.844 -5.654 1.00 0.00 O HETATM 1089 O2A HEC A 70 -10.466 4.849 -3.967 1.00 0.00 O HETATM 1090 NB HEC A 70 -1.556 1.926 -1.084 1.00 0.00 N HETATM 1091 C1B HEC A 70 -2.651 1.358 -0.510 1.00 0.00 C HETATM 1092 C2B HEC A 70 -2.179 0.455 0.515 1.00 0.00 C HETATM 1093 C3B HEC A 70 -0.801 0.530 0.562 1.00 0.00 C HETATM 1094 C4B HEC A 70 -0.417 1.469 -0.472 1.00 0.00 C HETATM 1095 CMB HEC A 70 -3.068 -0.466 1.302 1.00 0.00 C HETATM 1096 CAB HEC A 70 0.156 -0.389 1.322 1.00 0.00 C HETATM 1097 CBB HEC A 70 0.133 -1.809 0.750 1.00 0.00 C HETATM 1098 NC HEC A 70 0.475 3.400 -2.615 1.00 0.00 N HETATM 1099 C1C HEC A 70 1.268 2.695 -1.767 1.00 0.00 C HETATM 1100 C2C HEC A 70 2.636 3.058 -2.019 1.00 0.00 C HETATM 1101 C3C HEC A 70 2.627 4.013 -3.020 1.00 0.00 C HETATM 1102 C4C HEC A 70 1.236 4.223 -3.392 1.00 0.00 C HETATM 1103 CMC HEC A 70 3.799 2.529 -1.200 1.00 0.00 C HETATM 1104 CAC HEC A 70 3.814 4.757 -3.621 1.00 0.00 C HETATM 1105 CBC HEC A 70 5.180 4.045 -3.638 1.00 0.00 C HETATM 1106 ND HEC A 70 -1.671 4.651 -4.217 1.00 0.00 N HETATM 1107 C1D HEC A 70 -0.569 5.271 -4.746 1.00 0.00 C HETATM 1108 C2D HEC A 70 -1.047 6.121 -5.814 1.00 0.00 C HETATM 1109 C3D HEC A 70 -2.413 5.977 -5.893 1.00 0.00 C HETATM 1110 C4D HEC A 70 -2.814 5.046 -4.868 1.00 0.00 C HETATM 1111 CMD HEC A 70 -0.219 6.911 -6.789 1.00 0.00 C HETATM 1112 CAD HEC A 70 -3.328 6.721 -6.837 1.00 0.00 C HETATM 1113 CBD HEC A 70 -3.790 8.058 -6.257 1.00 0.00 C HETATM 1114 CGD HEC A 70 -5.039 8.553 -6.965 1.00 0.00 C HETATM 1115 O1D HEC A 70 -6.134 8.296 -6.422 1.00 0.00 O HETATM 1116 O2D HEC A 70 -4.874 9.184 -8.032 1.00 0.00 O HETATM 0 HMD3 HEC A 70 0.403 7.623 -6.246 1.00 0.00 H new HETATM 0 HMD2 HEC A 70 0.418 6.234 -7.358 1.00 0.00 H new HETATM 0 HMD1 HEC A 70 -0.876 7.450 -7.471 1.00 0.00 H new HETATM 0 HMC3 HEC A 70 3.671 2.819 -0.157 1.00 0.00 H new HETATM 0 HMC2 HEC A 70 3.831 1.442 -1.273 1.00 0.00 H new HETATM 0 HMC1 HEC A 70 4.731 2.946 -1.581 1.00 0.00 H new HETATM 0 HMB3 HEC A 70 -3.808 0.120 1.847 1.00 0.00 H new HETATM 0 HMB2 HEC A 70 -3.577 -1.150 0.622 1.00 0.00 H new HETATM 0 HMB1 HEC A 70 -2.466 -1.038 2.008 1.00 0.00 H new HETATM 0 HMA3 HEC A 70 -7.771 2.611 -1.334 1.00 0.00 H new HETATM 0 HMA2 HEC A 70 -7.529 1.192 -2.382 1.00 0.00 H new HETATM 0 HMA1 HEC A 70 -6.751 1.260 -0.783 1.00 0.00 H new HETATM 0 HBD2 HEC A 70 -3.991 7.947 -5.191 1.00 0.00 H new HETATM 0 HBD1 HEC A 70 -2.994 8.796 -6.356 1.00 0.00 H new HETATM 0 HBC3 HEC A 70 5.481 3.810 -2.617 1.00 0.00 H new HETATM 0 HBC2 HEC A 70 5.103 3.123 -4.214 1.00 0.00 H new HETATM 0 HBC1 HEC A 70 5.925 4.697 -4.095 1.00 0.00 H new HETATM 0 HBB3 HEC A 70 -0.875 -2.216 0.828 1.00 0.00 H new HETATM 0 HBB2 HEC A 70 0.434 -1.784 -0.297 1.00 0.00 H new HETATM 0 HBB1 HEC A 70 0.824 -2.439 1.311 1.00 0.00 H new HETATM 0 HBA2 HEC A 70 -8.317 4.304 -2.707 1.00 0.00 H new HETATM 0 HBA1 HEC A 70 -7.756 5.512 -3.845 1.00 0.00 H new HETATM 0 HAD2 HEC A 70 -2.811 6.895 -7.780 1.00 0.00 H new HETATM 0 HAD1 HEC A 70 -4.198 6.103 -7.060 1.00 0.00 H new HETATM 0 HAA2 HEC A 70 -6.729 3.861 -5.257 1.00 0.00 H new HETATM 0 HAA1 HEC A 70 -7.551 2.544 -4.445 1.00 0.00 H new HETATM 0 HHD HEC A 70 1.523 5.734 -4.889 1.00 0.00 H new HETATM 0 HHC HEC A 70 1.693 1.317 -0.201 1.00 0.00 H new HETATM 0 HHB HEC A 70 -4.747 0.993 -0.245 1.00 0.00 H new HETATM 0 HHA HEC A 70 -4.921 5.067 -5.276 1.00 0.00 H new HETATM 0 H2D HEC A 70 -5.727 9.246 -8.511 1.00 0.00 H new HETATM 0 H2A HEC A 70 -11.246 4.726 -4.548 1.00 0.00 H new HETATM 1149 FE HEC A 71 -4.846 1.549 8.370 1.00 0.00 FE HETATM 1150 CHA HEC A 71 -4.739 -1.755 9.339 1.00 0.00 C HETATM 1151 CHB HEC A 71 -6.849 2.363 11.046 1.00 0.00 C HETATM 1152 CHC HEC A 71 -4.649 4.872 7.444 1.00 0.00 C HETATM 1153 CHD HEC A 71 -3.248 0.732 5.313 1.00 0.00 C HETATM 1154 NA HEC A 71 -5.647 0.493 9.922 1.00 0.00 N HETATM 1155 C1A HEC A 71 -5.454 -0.844 10.138 1.00 0.00 C HETATM 1156 C2A HEC A 71 -6.162 -1.182 11.356 1.00 0.00 C HETATM 1157 C3A HEC A 71 -6.732 -0.021 11.837 1.00 0.00 C HETATM 1158 C4A HEC A 71 -6.431 1.034 10.898 1.00 0.00 C HETATM 1159 CMA HEC A 71 -7.474 0.162 13.139 1.00 0.00 C HETATM 1160 CAA HEC A 71 -6.290 -2.564 11.964 1.00 0.00 C HETATM 1161 CBA HEC A 71 -7.399 -3.413 11.339 1.00 0.00 C HETATM 1162 CGA HEC A 71 -8.801 -2.853 11.553 1.00 0.00 C HETATM 1163 O1A HEC A 71 -9.072 -2.325 12.653 1.00 0.00 O HETATM 1164 O2A HEC A 71 -9.601 -2.985 10.605 1.00 0.00 O HETATM 1165 NB HEC A 71 -5.610 3.299 9.113 1.00 0.00 N HETATM 1166 C1B HEC A 71 -6.427 3.400 10.204 1.00 0.00 C HETATM 1167 C2B HEC A 71 -6.742 4.803 10.380 1.00 0.00 C HETATM 1168 C3B HEC A 71 -6.097 5.490 9.374 1.00 0.00 C HETATM 1169 C4B HEC A 71 -5.376 4.526 8.586 1.00 0.00 C HETATM 1170 CMB HEC A 71 -7.605 5.392 11.468 1.00 0.00 C HETATM 1171 CAB HEC A 71 -6.086 6.964 9.039 1.00 0.00 C HETATM 1172 CBB HEC A 71 -4.791 7.649 9.499 1.00 0.00 C HETATM 1173 NC HEC A 71 -4.054 2.626 6.681 1.00 0.00 N HETATM 1174 C1C HEC A 71 -4.125 3.965 6.556 1.00 0.00 C HETATM 1175 C2C HEC A 71 -3.630 4.343 5.258 1.00 0.00 C HETATM 1176 C3C HEC A 71 -3.348 3.177 4.583 1.00 0.00 C HETATM 1177 C4C HEC A 71 -3.523 2.086 5.539 1.00 0.00 C HETATM 1178 CMC HEC A 71 -3.666 5.746 4.685 1.00 0.00 C HETATM 1179 CAC HEC A 71 -3.102 3.074 3.081 1.00 0.00 C HETATM 1180 CBC HEC A 71 -1.869 3.831 2.576 1.00 0.00 C HETATM 1181 ND HEC A 71 -4.066 -0.181 7.516 1.00 0.00 N HETATM 1182 C1D HEC A 71 -3.467 -0.273 6.279 1.00 0.00 C HETATM 1183 C2D HEC A 71 -3.093 -1.656 6.107 1.00 0.00 C HETATM 1184 C3D HEC A 71 -3.435 -2.336 7.252 1.00 0.00 C HETATM 1185 C4D HEC A 71 -4.120 -1.409 8.123 1.00 0.00 C HETATM 1186 CMD HEC A 71 -2.420 -2.260 4.906 1.00 0.00 C HETATM 1187 CAD HEC A 71 -3.235 -3.816 7.470 1.00 0.00 C HETATM 1188 CBD HEC A 71 -4.304 -4.640 6.754 1.00 0.00 C HETATM 1189 CGD HEC A 71 -4.214 -6.122 7.074 1.00 0.00 C HETATM 1190 O1D HEC A 71 -5.052 -6.854 6.504 1.00 0.00 O HETATM 1191 O2D HEC A 71 -3.320 -6.490 7.867 1.00 0.00 O HETATM 0 HMD3 HEC A 71 -3.048 -2.116 4.027 1.00 0.00 H new HETATM 0 HMD2 HEC A 71 -1.457 -1.776 4.747 1.00 0.00 H new HETATM 0 HMD1 HEC A 71 -2.267 -3.326 5.073 1.00 0.00 H new HETATM 0 HMC3 HEC A 71 -4.699 6.088 4.624 1.00 0.00 H new HETATM 0 HMC2 HEC A 71 -3.099 6.417 5.330 1.00 0.00 H new HETATM 0 HMC1 HEC A 71 -3.225 5.743 3.688 1.00 0.00 H new HETATM 0 HMB3 HEC A 71 -8.607 4.968 11.407 1.00 0.00 H new HETATM 0 HMB2 HEC A 71 -7.172 5.161 12.441 1.00 0.00 H new HETATM 0 HMB1 HEC A 71 -7.660 6.473 11.343 1.00 0.00 H new HETATM 0 HMA3 HEC A 71 -8.342 -0.496 13.159 1.00 0.00 H new HETATM 0 HMA2 HEC A 71 -6.814 -0.083 13.971 1.00 0.00 H new HETATM 0 HMA1 HEC A 71 -7.802 1.198 13.228 1.00 0.00 H new HETATM 0 HBD2 HEC A 71 -5.290 -4.271 7.035 1.00 0.00 H new HETATM 0 HBD1 HEC A 71 -4.206 -4.498 5.678 1.00 0.00 H new HETATM 0 HBC3 HEC A 71 -1.975 4.892 2.804 1.00 0.00 H new HETATM 0 HBC2 HEC A 71 -0.977 3.442 3.067 1.00 0.00 H new HETATM 0 HBC1 HEC A 71 -1.777 3.699 1.498 1.00 0.00 H new HETATM 0 HBB3 HEC A 71 -4.688 7.545 10.579 1.00 0.00 H new HETATM 0 HBB2 HEC A 71 -3.938 7.182 9.007 1.00 0.00 H new HETATM 0 HBB1 HEC A 71 -4.826 8.707 9.238 1.00 0.00 H new HETATM 0 HBA2 HEC A 71 -7.214 -3.504 10.269 1.00 0.00 H new HETATM 0 HBA1 HEC A 71 -7.352 -4.419 11.757 1.00 0.00 H new HETATM 0 HAD2 HEC A 71 -2.248 -4.107 7.110 1.00 0.00 H new HETATM 0 HAD1 HEC A 71 -3.261 -4.034 8.538 1.00 0.00 H new HETATM 0 HAA2 HEC A 71 -5.340 -3.088 11.856 1.00 0.00 H new HETATM 0 HAA1 HEC A 71 -6.480 -2.464 13.033 1.00 0.00 H new HETATM 0 HHD HEC A 71 -2.845 0.440 4.343 1.00 0.00 H new HETATM 0 HHC HEC A 71 -4.487 5.931 7.245 1.00 0.00 H new HETATM 0 HHB HEC A 71 -7.537 2.602 11.857 1.00 0.00 H new HETATM 0 HHA HEC A 71 -4.660 -2.787 9.681 1.00 0.00 H new HETATM 0 H2D HEC A 71 -3.509 -7.402 8.172 1.00 0.00 H new HETATM 0 H2A HEC A 71 -9.360 -2.366 9.885 1.00 0.00 H new