USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=9 USER MOD reduce.3.24.130724 removed 322 hydrogens (0 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 23 HIS HE2 : A 23 HIS NE2 : A 54 ZNZN :(H bumps) USER MOD NoAdj-H: A 44 HIS HE2 : A 44 HIS NE2 : A 55 ZNZN :(H bumps) USER MOD Set 1.1: A 45 GLN : amide:sc= 1.46 K(o=2.1,f=-2) USER MOD Set 1.2: A 47 LYS NZ :NH3+ -178:sc= 0.661 (180deg=0) USER MOD Set 2.1: A 24 THR OG1 : rot -160:sc= -0.0436 USER MOD Set 2.2: A 27 ASN : amide:sc= 0 K(o=-0.044,f=-0.63) USER MOD Set 3.1: A 12 ASN : amide:sc= 0.523 K(o=1.3,f=-1.4) USER MOD Set 3.2: A 14 LYS NZ :NH3+ -176:sc= 0.813 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.88 K(o=-1.9,f=-5.4!) USER MOD Single : A 20 LYS NZ :NH3+ -178:sc= -0.156 (180deg=-0.169) USER MOD Single : A 33 LYS NZ :NH3+ 151:sc= 0.563 (180deg=0.326) USER MOD Single : A 34 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0879) USER MOD Single : A 38 LYS NZ :NH3+ 154:sc= 1.19 (180deg=0.963) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl -179:sc= 0 (180deg=-0.00186) USER MOD Single : A 50 THR OG1 : rot 180:sc= 0.0127 USER MOD Single : A 53 GLN : amide:sc= 0.444 X(o=0.44,f=0) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 12 97.034 142.867 106.625 1.00 0.00 N ATOM 2 CA ASN A 12 97.719 141.559 106.600 1.00 0.00 C ATOM 3 C ASN A 12 99.208 141.722 106.305 1.00 0.00 C ATOM 4 O ASN A 12 99.566 142.212 105.235 1.00 0.00 O ATOM 5 CB ASN A 12 97.096 140.530 105.651 1.00 0.00 C ATOM 6 CG ASN A 12 96.699 141.182 104.345 1.00 0.00 C ATOM 7 OD1 ASN A 12 97.455 141.212 103.377 1.00 0.00 O ATOM 8 ND2 ASN A 12 95.518 141.790 104.374 1.00 0.00 N ATOM 0 HA ASN A 12 97.587 141.154 107.603 1.00 0.00 H new ATOM 0 HB2 ASN A 12 97.807 139.726 105.461 1.00 0.00 H new ATOM 0 HB3 ASN A 12 96.221 140.079 106.119 1.00 0.00 H new ATOM 0 HD21 ASN A 12 95.196 142.318 103.563 1.00 0.00 H new ATOM 0 HD22 ASN A 12 94.933 141.729 105.208 1.00 0.00 H new ATOM 17 N VAL A 13 100.068 141.304 107.243 1.00 0.00 N ATOM 18 CA VAL A 13 101.498 141.205 106.992 1.00 0.00 C ATOM 19 C VAL A 13 101.752 139.983 106.119 1.00 0.00 C ATOM 20 O VAL A 13 101.269 138.891 106.408 1.00 0.00 O ATOM 21 CB VAL A 13 102.339 141.140 108.290 1.00 0.00 C ATOM 22 CG1 VAL A 13 101.733 140.227 109.359 1.00 0.00 C ATOM 23 CG2 VAL A 13 103.781 140.654 108.030 1.00 0.00 C ATOM 0 H VAL A 13 99.789 141.029 108.185 1.00 0.00 H new ATOM 0 HA VAL A 13 101.817 142.113 106.480 1.00 0.00 H new ATOM 0 HB VAL A 13 102.345 142.167 108.655 1.00 0.00 H new ATOM 0 HG11 VAL A 13 102.372 140.227 110.242 1.00 0.00 H new ATOM 0 HG12 VAL A 13 100.741 140.591 109.629 1.00 0.00 H new ATOM 0 HG13 VAL A 13 101.654 139.212 108.969 1.00 0.00 H new ATOM 0 HG21 VAL A 13 104.331 140.626 108.971 1.00 0.00 H new ATOM 0 HG22 VAL A 13 103.755 139.655 107.594 1.00 0.00 H new ATOM 0 HG23 VAL A 13 104.277 141.338 107.341 1.00 0.00 H new ATOM 33 N LYS A 14 102.516 140.194 105.051 1.00 0.00 N ATOM 34 CA LYS A 14 103.075 139.155 104.219 1.00 0.00 C ATOM 35 C LYS A 14 104.351 139.690 103.605 1.00 0.00 C ATOM 36 O LYS A 14 104.687 140.871 103.697 1.00 0.00 O ATOM 37 CB LYS A 14 102.138 138.583 103.142 1.00 0.00 C ATOM 38 CG LYS A 14 101.827 139.511 101.976 1.00 0.00 C ATOM 39 CD LYS A 14 100.962 140.699 102.413 1.00 0.00 C ATOM 40 CE LYS A 14 100.358 141.422 101.208 1.00 0.00 C ATOM 41 NZ LYS A 14 99.448 142.496 101.642 1.00 0.00 N ATOM 0 H LYS A 14 102.767 141.131 104.737 1.00 0.00 H new ATOM 0 HA LYS A 14 103.263 138.298 104.866 1.00 0.00 H new ATOM 0 HB2 LYS A 14 102.584 137.670 102.747 1.00 0.00 H new ATOM 0 HB3 LYS A 14 101.199 138.300 103.617 1.00 0.00 H new ATOM 0 HG2 LYS A 14 102.758 139.878 101.544 1.00 0.00 H new ATOM 0 HG3 LYS A 14 101.311 138.953 101.194 1.00 0.00 H new ATOM 0 HD2 LYS A 14 100.163 140.349 103.067 1.00 0.00 H new ATOM 0 HD3 LYS A 14 101.566 141.397 102.993 1.00 0.00 H new ATOM 0 HE2 LYS A 14 101.155 141.841 100.593 1.00 0.00 H new ATOM 0 HE3 LYS A 14 99.816 140.710 100.586 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 98.998 142.928 100.809 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 98.715 142.100 102.265 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 99.987 143.220 102.159 1.00 0.00 H new ATOM 55 N CYS A 15 105.052 138.754 102.991 1.00 0.00 N ATOM 56 CA CYS A 15 106.380 138.915 102.470 1.00 0.00 C ATOM 57 C CYS A 15 106.304 139.345 100.999 1.00 0.00 C ATOM 58 O CYS A 15 105.224 139.447 100.420 1.00 0.00 O ATOM 59 CB CYS A 15 107.034 137.563 102.761 1.00 0.00 C ATOM 60 SG CYS A 15 108.687 137.221 102.172 1.00 0.00 S ATOM 0 H CYS A 15 104.683 137.815 102.839 1.00 0.00 H new ATOM 0 HA CYS A 15 106.984 139.705 102.917 1.00 0.00 H new ATOM 0 HB2 CYS A 15 107.043 137.434 103.843 1.00 0.00 H new ATOM 0 HB3 CYS A 15 106.379 136.792 102.354 1.00 0.00 H new ATOM 65 N PHE A 16 107.460 139.649 100.412 1.00 0.00 N ATOM 66 CA PHE A 16 107.610 140.028 99.008 1.00 0.00 C ATOM 67 C PHE A 16 108.582 139.077 98.318 1.00 0.00 C ATOM 68 O PHE A 16 108.303 138.583 97.230 1.00 0.00 O ATOM 69 CB PHE A 16 108.054 141.486 98.911 1.00 0.00 C ATOM 70 CG PHE A 16 107.028 142.448 99.475 1.00 0.00 C ATOM 71 CD1 PHE A 16 105.982 142.918 98.658 1.00 0.00 C ATOM 72 CD2 PHE A 16 107.090 142.840 100.826 1.00 0.00 C ATOM 73 CE1 PHE A 16 104.990 143.756 99.196 1.00 0.00 C ATOM 74 CE2 PHE A 16 106.092 143.669 101.366 1.00 0.00 C ATOM 75 CZ PHE A 16 105.042 144.127 100.551 1.00 0.00 C ATOM 0 H PHE A 16 108.346 139.638 100.916 1.00 0.00 H new ATOM 0 HA PHE A 16 106.653 139.945 98.493 1.00 0.00 H new ATOM 0 HB2 PHE A 16 108.996 141.611 99.445 1.00 0.00 H new ATOM 0 HB3 PHE A 16 108.244 141.735 97.867 1.00 0.00 H new ATOM 0 HD1 PHE A 16 105.942 142.634 97.617 1.00 0.00 H new ATOM 0 HD2 PHE A 16 107.906 142.503 101.448 1.00 0.00 H new ATOM 0 HE1 PHE A 16 104.188 144.115 98.568 1.00 0.00 H new ATOM 0 HE2 PHE A 16 106.132 143.954 102.407 1.00 0.00 H new ATOM 0 HZ PHE A 16 104.275 144.764 100.966 1.00 0.00 H new ATOM 85 N ASN A 17 109.693 138.799 99.002 1.00 0.00 N ATOM 86 CA ASN A 17 110.697 137.787 98.712 1.00 0.00 C ATOM 87 C ASN A 17 110.036 136.468 98.271 1.00 0.00 C ATOM 88 O ASN A 17 110.453 135.876 97.279 1.00 0.00 O ATOM 89 CB ASN A 17 111.550 137.688 99.991 1.00 0.00 C ATOM 90 CG ASN A 17 112.576 136.573 100.049 1.00 0.00 C ATOM 91 OD1 ASN A 17 113.776 136.814 100.139 1.00 0.00 O ATOM 92 ND2 ASN A 17 112.090 135.341 100.102 1.00 0.00 N ATOM 0 H ASN A 17 109.929 139.324 99.844 1.00 0.00 H new ATOM 0 HA ASN A 17 111.339 138.042 97.869 1.00 0.00 H new ATOM 0 HB2 ASN A 17 112.072 138.636 100.125 1.00 0.00 H new ATOM 0 HB3 ASN A 17 110.876 137.573 100.840 1.00 0.00 H new ATOM 0 HD21 ASN A 17 112.721 134.549 100.222 1.00 0.00 H new ATOM 0 HD22 ASN A 17 111.085 135.185 100.023 1.00 0.00 H new ATOM 99 N CYS A 18 108.998 136.035 99.003 1.00 0.00 N ATOM 100 CA CYS A 18 108.181 134.855 98.723 1.00 0.00 C ATOM 101 C CYS A 18 106.669 135.174 98.698 1.00 0.00 C ATOM 102 O CYS A 18 105.954 134.613 97.871 1.00 0.00 O ATOM 103 CB CYS A 18 108.506 133.710 99.689 1.00 0.00 C ATOM 104 SG CYS A 18 107.748 133.755 101.329 1.00 0.00 S ATOM 0 H CYS A 18 108.695 136.525 99.845 1.00 0.00 H new ATOM 0 HA CYS A 18 108.440 134.523 97.718 1.00 0.00 H new ATOM 0 HB2 CYS A 18 108.215 132.775 99.211 1.00 0.00 H new ATOM 0 HB3 CYS A 18 109.588 133.678 99.820 1.00 0.00 H new ATOM 109 N GLY A 19 106.168 136.046 99.594 1.00 0.00 N ATOM 110 CA GLY A 19 104.742 136.383 99.693 1.00 0.00 C ATOM 111 C GLY A 19 103.861 135.301 100.297 1.00 0.00 C ATOM 112 O GLY A 19 102.921 134.817 99.671 1.00 0.00 O ATOM 0 H GLY A 19 106.749 136.538 100.273 1.00 0.00 H new ATOM 0 HA2 GLY A 19 104.640 137.288 100.291 1.00 0.00 H new ATOM 0 HA3 GLY A 19 104.370 136.617 98.695 1.00 0.00 H new ATOM 116 N LYS A 20 104.177 134.973 101.549 1.00 0.00 N ATOM 117 CA LYS A 20 103.356 134.178 102.439 1.00 0.00 C ATOM 118 C LYS A 20 103.229 135.058 103.664 1.00 0.00 C ATOM 119 O LYS A 20 104.132 135.833 103.993 1.00 0.00 O ATOM 120 CB LYS A 20 103.934 132.837 102.866 1.00 0.00 C ATOM 121 CG LYS A 20 104.473 132.051 101.687 1.00 0.00 C ATOM 122 CD LYS A 20 104.597 130.555 101.997 1.00 0.00 C ATOM 123 CE LYS A 20 103.370 129.760 101.529 1.00 0.00 C ATOM 124 NZ LYS A 20 102.124 130.189 102.188 1.00 0.00 N ATOM 0 H LYS A 20 105.051 135.271 101.982 1.00 0.00 H new ATOM 0 HA LYS A 20 102.430 133.911 101.929 1.00 0.00 H new ATOM 0 HB2 LYS A 20 104.733 133.000 103.589 1.00 0.00 H new ATOM 0 HB3 LYS A 20 103.163 132.253 103.369 1.00 0.00 H new ATOM 0 HG2 LYS A 20 103.815 132.189 100.829 1.00 0.00 H new ATOM 0 HG3 LYS A 20 105.450 132.444 101.406 1.00 0.00 H new ATOM 0 HD2 LYS A 20 105.490 130.159 101.514 1.00 0.00 H new ATOM 0 HD3 LYS A 20 104.728 130.418 103.070 1.00 0.00 H new ATOM 0 HE2 LYS A 20 103.261 129.871 100.450 1.00 0.00 H new ATOM 0 HE3 LYS A 20 103.533 128.700 101.726 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 101.335 129.596 101.859 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 102.225 130.091 103.218 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 101.931 131.183 101.952 1.00 0.00 H new ATOM 138 N GLU A 21 102.087 134.937 104.317 1.00 0.00 N ATOM 139 CA GLU A 21 101.709 135.845 105.366 1.00 0.00 C ATOM 140 C GLU A 21 102.450 135.538 106.662 1.00 0.00 C ATOM 141 O GLU A 21 103.111 134.510 106.811 1.00 0.00 O ATOM 142 CB GLU A 21 100.198 135.797 105.569 1.00 0.00 C ATOM 143 CG GLU A 21 99.438 136.155 104.293 1.00 0.00 C ATOM 144 CD GLU A 21 98.000 135.656 104.340 1.00 0.00 C ATOM 145 OE1 GLU A 21 97.801 134.471 103.994 1.00 0.00 O ATOM 146 OE2 GLU A 21 97.131 136.467 104.727 1.00 0.00 O ATOM 0 H GLU A 21 101.402 134.205 104.130 1.00 0.00 H new ATOM 0 HA GLU A 21 101.991 136.855 105.069 1.00 0.00 H new ATOM 0 HB2 GLU A 21 99.908 134.799 105.896 1.00 0.00 H new ATOM 0 HB3 GLU A 21 99.917 136.487 106.364 1.00 0.00 H new ATOM 0 HG2 GLU A 21 99.444 137.236 104.156 1.00 0.00 H new ATOM 0 HG3 GLU A 21 99.947 135.721 103.432 1.00 0.00 H new ATOM 153 N GLY A 22 102.310 136.471 107.599 1.00 0.00 N ATOM 154 CA GLY A 22 102.816 136.372 108.957 1.00 0.00 C ATOM 155 C GLY A 22 104.324 136.585 109.039 1.00 0.00 C ATOM 156 O GLY A 22 104.917 136.337 110.086 1.00 0.00 O ATOM 0 H GLY A 22 101.822 137.349 107.423 1.00 0.00 H new ATOM 0 HA2 GLY A 22 102.314 137.110 109.582 1.00 0.00 H new ATOM 0 HA3 GLY A 22 102.569 135.391 109.362 1.00 0.00 H new ATOM 160 N HIS A 23 104.938 137.064 107.952 1.00 0.00 N ATOM 161 CA HIS A 23 106.325 137.494 107.955 1.00 0.00 C ATOM 162 C HIS A 23 106.597 138.432 106.793 1.00 0.00 C ATOM 163 O HIS A 23 105.760 138.595 105.911 1.00 0.00 O ATOM 164 CB HIS A 23 107.296 136.305 107.987 1.00 0.00 C ATOM 165 CG HIS A 23 107.416 135.515 106.720 1.00 0.00 C ATOM 166 ND1 HIS A 23 106.506 134.594 106.250 1.00 0.00 N ATOM 167 CD2 HIS A 23 108.324 135.630 105.715 1.00 0.00 C ATOM 168 CE1 HIS A 23 106.941 134.235 105.027 1.00 0.00 C ATOM 169 NE2 HIS A 23 108.023 134.893 104.576 1.00 0.00 N ATOM 0 H HIS A 23 104.479 137.161 107.047 1.00 0.00 H new ATOM 0 HA HIS A 23 106.502 138.051 108.875 1.00 0.00 H new ATOM 0 HB2 HIS A 23 108.285 136.677 108.253 1.00 0.00 H new ATOM 0 HB3 HIS A 23 106.984 135.630 108.784 1.00 0.00 H new ATOM 0 HD1 HIS A 23 105.673 134.253 106.730 1.00 0.00 H new ATOM 0 HD2 HIS A 23 109.208 136.245 105.795 1.00 0.00 H new ATOM 0 HE1 HIS A 23 106.452 133.467 104.446 1.00 0.00 H new ATOM 177 N THR A 24 107.781 139.035 106.817 1.00 0.00 N ATOM 178 CA THR A 24 108.240 140.013 105.842 1.00 0.00 C ATOM 179 C THR A 24 109.394 139.477 105.008 1.00 0.00 C ATOM 180 O THR A 24 110.018 138.477 105.351 1.00 0.00 O ATOM 181 CB THR A 24 108.731 141.270 106.571 1.00 0.00 C ATOM 182 OG1 THR A 24 109.694 140.910 107.539 1.00 0.00 O ATOM 183 CG2 THR A 24 107.592 142.020 107.245 1.00 0.00 C ATOM 0 H THR A 24 108.472 138.848 107.544 1.00 0.00 H new ATOM 0 HA THR A 24 107.400 140.238 105.185 1.00 0.00 H new ATOM 0 HB THR A 24 109.172 141.933 105.826 1.00 0.00 H new ATOM 0 HG1 THR A 24 109.774 141.626 108.203 1.00 0.00 H new ATOM 0 HG21 THR A 24 107.986 142.903 107.749 1.00 0.00 H new ATOM 0 HG22 THR A 24 106.863 142.325 106.494 1.00 0.00 H new ATOM 0 HG23 THR A 24 107.110 141.370 107.975 1.00 0.00 H new ATOM 191 N ALA A 25 109.714 140.211 103.940 1.00 0.00 N ATOM 192 CA ALA A 25 110.905 139.999 103.137 1.00 0.00 C ATOM 193 C ALA A 25 112.175 140.015 103.989 1.00 0.00 C ATOM 194 O ALA A 25 113.108 139.279 103.676 1.00 0.00 O ATOM 195 CB ALA A 25 110.974 141.061 102.038 1.00 0.00 C ATOM 0 H ALA A 25 109.136 140.983 103.608 1.00 0.00 H new ATOM 0 HA ALA A 25 110.841 139.011 102.682 1.00 0.00 H new ATOM 0 HB1 ALA A 25 111.868 140.903 101.435 1.00 0.00 H new ATOM 0 HB2 ALA A 25 110.090 140.987 101.404 1.00 0.00 H new ATOM 0 HB3 ALA A 25 111.013 142.052 102.491 1.00 0.00 H new ATOM 201 N ARG A 26 112.218 140.827 105.059 1.00 0.00 N ATOM 202 CA ARG A 26 113.420 140.904 105.889 1.00 0.00 C ATOM 203 C ARG A 26 113.546 139.682 106.805 1.00 0.00 C ATOM 204 O ARG A 26 114.657 139.237 107.083 1.00 0.00 O ATOM 205 CB ARG A 26 113.509 142.238 106.647 1.00 0.00 C ATOM 206 CG ARG A 26 112.339 142.508 107.600 1.00 0.00 C ATOM 207 CD ARG A 26 112.584 143.763 108.446 1.00 0.00 C ATOM 208 NE ARG A 26 112.698 144.975 107.621 1.00 0.00 N ATOM 209 CZ ARG A 26 111.669 145.639 107.065 1.00 0.00 C ATOM 210 NH1 ARG A 26 110.407 145.217 107.229 1.00 0.00 N ATOM 211 NH2 ARG A 26 111.910 146.737 106.335 1.00 0.00 N ATOM 0 H ARG A 26 111.449 141.425 105.361 1.00 0.00 H new ATOM 0 HA ARG A 26 114.284 140.881 105.225 1.00 0.00 H new ATOM 0 HB2 ARG A 26 114.437 142.256 107.218 1.00 0.00 H new ATOM 0 HB3 ARG A 26 113.565 143.050 105.922 1.00 0.00 H new ATOM 0 HG2 ARG A 26 111.420 142.628 107.026 1.00 0.00 H new ATOM 0 HG3 ARG A 26 112.195 141.648 108.255 1.00 0.00 H new ATOM 0 HD2 ARG A 26 111.767 143.885 109.157 1.00 0.00 H new ATOM 0 HD3 ARG A 26 113.497 143.634 109.028 1.00 0.00 H new ATOM 0 HE ARG A 26 113.635 145.343 107.457 1.00 0.00 H new ATOM 0 HH11 ARG A 26 110.216 144.381 107.782 1.00 0.00 H new ATOM 0 HH12 ARG A 26 109.637 145.732 106.801 1.00 0.00 H new ATOM 0 HH21 ARG A 26 112.868 147.063 106.205 1.00 0.00 H new ATOM 0 HH22 ARG A 26 111.136 147.247 105.910 1.00 0.00 H new ATOM 225 N ASN A 27 112.414 139.123 107.253 1.00 0.00 N ATOM 226 CA ASN A 27 112.386 137.925 108.086 1.00 0.00 C ATOM 227 C ASN A 27 112.647 136.662 107.262 1.00 0.00 C ATOM 228 O ASN A 27 113.248 135.713 107.761 1.00 0.00 O ATOM 229 CB ASN A 27 111.018 137.800 108.769 1.00 0.00 C ATOM 230 CG ASN A 27 110.700 138.931 109.745 1.00 0.00 C ATOM 231 OD1 ASN A 27 111.548 139.760 110.064 1.00 0.00 O ATOM 232 ND2 ASN A 27 109.452 138.971 110.219 1.00 0.00 N ATOM 0 H ASN A 27 111.488 139.496 107.043 1.00 0.00 H new ATOM 0 HA ASN A 27 113.175 138.021 108.832 1.00 0.00 H new ATOM 0 HB2 ASN A 27 110.243 137.768 108.003 1.00 0.00 H new ATOM 0 HB3 ASN A 27 110.977 136.851 109.304 1.00 0.00 H new ATOM 0 HD21 ASN A 27 109.177 139.708 110.869 1.00 0.00 H new ATOM 0 HD22 ASN A 27 108.774 138.265 109.931 1.00 0.00 H new ATOM 239 N CYS A 28 112.149 136.640 106.021 1.00 0.00 N ATOM 240 CA CYS A 28 112.101 135.470 105.161 1.00 0.00 C ATOM 241 C CYS A 28 113.459 134.820 104.922 1.00 0.00 C ATOM 242 O CYS A 28 114.427 135.491 104.569 1.00 0.00 O ATOM 243 CB CYS A 28 111.507 135.853 103.811 1.00 0.00 C ATOM 244 SG CYS A 28 110.966 134.451 102.829 1.00 0.00 S ATOM 0 H CYS A 28 111.756 137.471 105.579 1.00 0.00 H new ATOM 0 HA CYS A 28 111.482 134.740 105.683 1.00 0.00 H new ATOM 0 HB2 CYS A 28 110.659 136.518 103.974 1.00 0.00 H new ATOM 0 HB3 CYS A 28 112.250 136.415 103.245 1.00 0.00 H new ATOM 249 N ARG A 29 113.481 133.491 105.062 1.00 0.00 N ATOM 250 CA ARG A 29 114.595 132.630 104.684 1.00 0.00 C ATOM 251 C ARG A 29 114.049 131.509 103.813 1.00 0.00 C ATOM 252 O ARG A 29 114.270 130.325 104.056 1.00 0.00 O ATOM 253 CB ARG A 29 115.350 132.148 105.923 1.00 0.00 C ATOM 254 CG ARG A 29 115.943 133.399 106.565 1.00 0.00 C ATOM 255 CD ARG A 29 116.785 133.081 107.801 1.00 0.00 C ATOM 256 NE ARG A 29 117.244 134.322 108.440 1.00 0.00 N ATOM 257 CZ ARG A 29 118.003 134.384 109.546 1.00 0.00 C ATOM 258 NH1 ARG A 29 118.415 133.263 110.156 1.00 0.00 N ATOM 259 NH2 ARG A 29 118.351 135.578 110.044 1.00 0.00 N ATOM 0 H ARG A 29 112.696 132.972 105.455 1.00 0.00 H new ATOM 0 HA ARG A 29 115.336 133.174 104.099 1.00 0.00 H new ATOM 0 HB2 ARG A 29 114.680 131.635 106.613 1.00 0.00 H new ATOM 0 HB3 ARG A 29 116.133 131.439 105.652 1.00 0.00 H new ATOM 0 HG2 ARG A 29 116.560 133.921 105.834 1.00 0.00 H new ATOM 0 HG3 ARG A 29 115.137 134.077 106.844 1.00 0.00 H new ATOM 0 HD2 ARG A 29 116.198 132.496 108.508 1.00 0.00 H new ATOM 0 HD3 ARG A 29 117.643 132.471 107.518 1.00 0.00 H new ATOM 0 HE ARG A 29 116.965 135.204 108.011 1.00 0.00 H new ATOM 0 HH11 ARG A 29 118.152 132.352 109.780 1.00 0.00 H new ATOM 0 HH12 ARG A 29 118.991 133.322 110.996 1.00 0.00 H new ATOM 0 HH21 ARG A 29 118.040 136.433 109.583 1.00 0.00 H new ATOM 0 HH22 ARG A 29 118.927 135.632 110.884 1.00 0.00 H new ATOM 273 N ALA A 30 113.343 131.956 102.773 1.00 0.00 N ATOM 274 CA ALA A 30 112.811 131.128 101.687 1.00 0.00 C ATOM 275 C ALA A 30 113.332 131.568 100.315 1.00 0.00 C ATOM 276 O ALA A 30 112.692 131.233 99.321 1.00 0.00 O ATOM 277 CB ALA A 30 111.274 131.203 101.671 1.00 0.00 C ATOM 0 H ALA A 30 113.117 132.944 102.659 1.00 0.00 H new ATOM 0 HA ALA A 30 113.146 130.108 101.874 1.00 0.00 H new ATOM 0 HB1 ALA A 30 110.888 130.585 100.861 1.00 0.00 H new ATOM 0 HB2 ALA A 30 110.882 130.841 102.622 1.00 0.00 H new ATOM 0 HB3 ALA A 30 110.962 132.236 101.519 1.00 0.00 H new ATOM 283 N PRO A 31 114.502 132.235 100.259 1.00 0.00 N ATOM 284 CA PRO A 31 115.057 132.930 99.101 1.00 0.00 C ATOM 285 C PRO A 31 114.081 133.590 98.119 1.00 0.00 C ATOM 286 O PRO A 31 112.866 133.544 98.280 1.00 0.00 O ATOM 287 CB PRO A 31 116.064 131.951 98.520 1.00 0.00 C ATOM 288 CG PRO A 31 116.741 131.501 99.823 1.00 0.00 C ATOM 289 CD PRO A 31 115.648 131.607 100.902 1.00 0.00 C ATOM 0 HA PRO A 31 115.534 133.860 99.410 1.00 0.00 H new ATOM 0 HB2 PRO A 31 115.590 131.128 97.985 1.00 0.00 H new ATOM 0 HB3 PRO A 31 116.759 132.424 97.826 1.00 0.00 H new ATOM 0 HG2 PRO A 31 117.115 130.481 99.740 1.00 0.00 H new ATOM 0 HG3 PRO A 31 117.594 132.135 100.063 1.00 0.00 H new ATOM 0 HD2 PRO A 31 115.386 130.622 101.289 1.00 0.00 H new ATOM 0 HD3 PRO A 31 115.993 132.201 101.749 1.00 0.00 H new ATOM 297 N ARG A 32 114.600 134.246 97.080 1.00 0.00 N ATOM 298 CA ARG A 32 113.755 135.073 96.252 1.00 0.00 C ATOM 299 C ARG A 32 113.144 134.220 95.140 1.00 0.00 C ATOM 300 O ARG A 32 113.574 133.096 94.882 1.00 0.00 O ATOM 301 CB ARG A 32 114.612 136.168 95.618 1.00 0.00 C ATOM 302 CG ARG A 32 115.269 137.133 96.611 1.00 0.00 C ATOM 303 CD ARG A 32 116.513 136.643 97.370 1.00 0.00 C ATOM 304 NE ARG A 32 116.183 136.294 98.755 1.00 0.00 N ATOM 305 CZ ARG A 32 117.056 136.107 99.757 1.00 0.00 C ATOM 306 NH1 ARG A 32 118.375 136.066 99.522 1.00 0.00 N ATOM 307 NH2 ARG A 32 116.589 135.961 101.004 1.00 0.00 N ATOM 0 H ARG A 32 115.582 134.216 96.805 1.00 0.00 H new ATOM 0 HA ARG A 32 112.962 135.513 96.856 1.00 0.00 H new ATOM 0 HB2 ARG A 32 115.393 135.697 95.021 1.00 0.00 H new ATOM 0 HB3 ARG A 32 113.990 136.744 94.932 1.00 0.00 H new ATOM 0 HG2 ARG A 32 115.543 138.038 96.068 1.00 0.00 H new ATOM 0 HG3 ARG A 32 114.518 137.418 97.348 1.00 0.00 H new ATOM 0 HD2 ARG A 32 116.933 135.774 96.863 1.00 0.00 H new ATOM 0 HD3 ARG A 32 117.278 137.419 97.360 1.00 0.00 H new ATOM 0 HE ARG A 32 115.194 136.182 98.979 1.00 0.00 H new ATOM 0 HH11 ARG A 32 118.727 136.178 98.571 1.00 0.00 H new ATOM 0 HH12 ARG A 32 119.026 135.923 100.294 1.00 0.00 H new ATOM 0 HH21 ARG A 32 115.585 135.993 101.179 1.00 0.00 H new ATOM 0 HH22 ARG A 32 117.238 135.818 101.778 1.00 0.00 H new ATOM 321 N LYS A 33 112.109 134.771 94.507 1.00 0.00 N ATOM 322 CA LYS A 33 111.249 134.051 93.579 1.00 0.00 C ATOM 323 C LYS A 33 111.745 134.114 92.133 1.00 0.00 C ATOM 324 O LYS A 33 112.767 134.732 91.837 1.00 0.00 O ATOM 325 CB LYS A 33 109.808 134.546 93.762 1.00 0.00 C ATOM 326 CG LYS A 33 109.516 135.900 93.112 1.00 0.00 C ATOM 327 CD LYS A 33 108.063 136.313 93.378 1.00 0.00 C ATOM 328 CE LYS A 33 107.874 136.744 94.837 1.00 0.00 C ATOM 329 NZ LYS A 33 106.714 137.637 95.012 1.00 0.00 N ATOM 0 H LYS A 33 111.843 135.748 94.629 1.00 0.00 H new ATOM 0 HA LYS A 33 111.279 132.987 93.813 1.00 0.00 H new ATOM 0 HB2 LYS A 33 109.126 133.803 93.347 1.00 0.00 H new ATOM 0 HB3 LYS A 33 109.593 134.615 94.828 1.00 0.00 H new ATOM 0 HG2 LYS A 33 110.195 136.656 93.508 1.00 0.00 H new ATOM 0 HG3 LYS A 33 109.695 135.842 92.038 1.00 0.00 H new ATOM 0 HD2 LYS A 33 107.786 137.132 92.714 1.00 0.00 H new ATOM 0 HD3 LYS A 33 107.397 135.480 93.152 1.00 0.00 H new ATOM 0 HE2 LYS A 33 107.746 135.859 95.461 1.00 0.00 H new ATOM 0 HE3 LYS A 33 108.775 137.251 95.183 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 106.325 137.517 95.969 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 107.013 138.624 94.881 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 105.985 137.400 94.310 1.00 0.00 H new ATOM 343 N LYS A 34 110.996 133.453 91.242 1.00 0.00 N ATOM 344 CA LYS A 34 111.242 133.371 89.808 1.00 0.00 C ATOM 345 C LYS A 34 109.948 133.567 89.044 1.00 0.00 C ATOM 346 O LYS A 34 109.395 132.742 88.321 1.00 0.00 O ATOM 347 CB LYS A 34 111.972 132.133 89.431 1.00 0.00 C ATOM 348 CG LYS A 34 111.328 130.830 89.917 1.00 0.00 C ATOM 349 CD LYS A 34 112.157 129.627 89.454 1.00 0.00 C ATOM 350 CE LYS A 34 111.524 128.297 89.883 1.00 0.00 C ATOM 351 NZ LYS A 34 110.222 128.061 89.231 1.00 0.00 N ATOM 0 H LYS A 34 110.162 132.937 91.522 1.00 0.00 H new ATOM 0 HA LYS A 34 111.910 134.185 89.524 1.00 0.00 H new ATOM 0 HB2 LYS A 34 112.058 132.096 88.345 1.00 0.00 H new ATOM 0 HB3 LYS A 34 112.985 132.191 89.829 1.00 0.00 H new ATOM 0 HG2 LYS A 34 111.256 130.835 91.005 1.00 0.00 H new ATOM 0 HG3 LYS A 34 110.312 130.751 89.531 1.00 0.00 H new ATOM 0 HD2 LYS A 34 112.254 129.649 88.369 1.00 0.00 H new ATOM 0 HD3 LYS A 34 113.164 129.700 89.866 1.00 0.00 H new ATOM 0 HE2 LYS A 34 112.203 127.479 89.641 1.00 0.00 H new ATOM 0 HE3 LYS A 34 111.392 128.292 90.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 109.905 127.091 89.430 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 109.522 128.736 89.599 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 110.320 128.190 88.204 1.00 0.00 H new ATOM 365 N GLY A 35 109.560 134.786 89.299 1.00 0.00 N ATOM 366 CA GLY A 35 108.430 135.556 88.817 1.00 0.00 C ATOM 367 C GLY A 35 108.620 137.005 89.237 1.00 0.00 C ATOM 368 O GLY A 35 109.663 137.372 89.782 1.00 0.00 O ATOM 0 H GLY A 35 110.109 135.351 89.947 1.00 0.00 H new ATOM 0 HA2 GLY A 35 108.357 135.483 87.732 1.00 0.00 H new ATOM 0 HA3 GLY A 35 107.500 135.162 89.227 1.00 0.00 H new ATOM 372 N CYS A 36 107.602 137.829 88.986 1.00 0.00 N ATOM 373 CA CYS A 36 107.614 139.216 89.414 1.00 0.00 C ATOM 374 C CYS A 36 107.600 139.267 90.929 1.00 0.00 C ATOM 375 O CYS A 36 106.570 139.040 91.563 1.00 0.00 O ATOM 376 CB CYS A 36 106.457 140.050 88.873 1.00 0.00 C ATOM 377 SG CYS A 36 106.785 141.800 88.796 1.00 0.00 S ATOM 0 H CYS A 36 106.758 137.552 88.485 1.00 0.00 H new ATOM 0 HA CYS A 36 108.523 139.656 89.004 1.00 0.00 H new ATOM 0 HB2 CYS A 36 106.206 139.695 87.873 1.00 0.00 H new ATOM 0 HB3 CYS A 36 105.581 139.884 89.500 1.00 0.00 H new ATOM 382 N TRP A 37 108.762 139.606 91.478 1.00 0.00 N ATOM 383 CA TRP A 37 109.003 139.843 92.884 1.00 0.00 C ATOM 384 C TRP A 37 107.917 140.708 93.516 1.00 0.00 C ATOM 385 O TRP A 37 107.562 140.509 94.676 1.00 0.00 O ATOM 386 CB TRP A 37 110.359 140.532 93.004 1.00 0.00 C ATOM 387 CG TRP A 37 111.058 140.281 94.287 1.00 0.00 C ATOM 388 CD1 TRP A 37 111.839 139.207 94.511 1.00 0.00 C ATOM 389 CD2 TRP A 37 111.062 141.063 95.513 1.00 0.00 C ATOM 390 NE1 TRP A 37 112.347 139.265 95.790 1.00 0.00 N ATOM 391 CE2 TRP A 37 111.889 140.388 96.457 1.00 0.00 C ATOM 392 CE3 TRP A 37 110.448 142.264 95.930 1.00 0.00 C ATOM 393 CZ2 TRP A 37 112.090 140.877 97.756 1.00 0.00 C ATOM 394 CZ3 TRP A 37 110.676 142.782 97.219 1.00 0.00 C ATOM 395 CH2 TRP A 37 111.487 142.087 98.134 1.00 0.00 C ATOM 0 H TRP A 37 109.604 139.728 90.916 1.00 0.00 H new ATOM 0 HA TRP A 37 108.992 138.892 93.417 1.00 0.00 H new ATOM 0 HB2 TRP A 37 110.997 140.199 92.185 1.00 0.00 H new ATOM 0 HB3 TRP A 37 110.220 141.606 92.883 1.00 0.00 H new ATOM 0 HD1 TRP A 37 112.037 138.421 93.797 1.00 0.00 H new ATOM 0 HE1 TRP A 37 112.978 138.572 96.193 1.00 0.00 H new ATOM 0 HE3 TRP A 37 109.795 142.792 95.251 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 112.702 140.329 98.457 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 110.225 143.720 97.507 1.00 0.00 H new ATOM 0 HH2 TRP A 37 111.646 142.484 99.126 1.00 0.00 H new ATOM 406 N LYS A 38 107.401 141.658 92.728 1.00 0.00 N ATOM 407 CA LYS A 38 106.531 142.715 93.181 1.00 0.00 C ATOM 408 C LYS A 38 105.071 142.465 92.836 1.00 0.00 C ATOM 409 O LYS A 38 104.217 142.545 93.718 1.00 0.00 O ATOM 410 CB LYS A 38 107.008 143.992 92.491 1.00 0.00 C ATOM 411 CG LYS A 38 106.422 145.263 93.103 1.00 0.00 C ATOM 412 CD LYS A 38 106.841 145.513 94.559 1.00 0.00 C ATOM 413 CE LYS A 38 106.484 146.935 95.014 1.00 0.00 C ATOM 414 NZ LYS A 38 105.058 147.245 94.797 1.00 0.00 N ATOM 0 H LYS A 38 107.592 141.701 91.727 1.00 0.00 H new ATOM 0 HA LYS A 38 106.580 142.782 94.268 1.00 0.00 H new ATOM 0 HB2 LYS A 38 108.096 144.040 92.542 1.00 0.00 H new ATOM 0 HB3 LYS A 38 106.740 143.948 91.435 1.00 0.00 H new ATOM 0 HG2 LYS A 38 106.725 146.117 92.498 1.00 0.00 H new ATOM 0 HG3 LYS A 38 105.334 145.208 93.054 1.00 0.00 H new ATOM 0 HD2 LYS A 38 106.350 144.789 95.209 1.00 0.00 H new ATOM 0 HD3 LYS A 38 107.915 145.357 94.661 1.00 0.00 H new ATOM 0 HE2 LYS A 38 106.722 147.047 96.072 1.00 0.00 H new ATOM 0 HE3 LYS A 38 107.098 147.654 94.471 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 104.755 147.975 95.473 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 104.922 147.594 93.827 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 104.490 146.385 94.938 1.00 0.00 H new ATOM 428 N CYS A 39 104.787 142.207 91.551 1.00 0.00 N ATOM 429 CA CYS A 39 103.414 142.182 91.056 1.00 0.00 C ATOM 430 C CYS A 39 102.847 140.761 90.975 1.00 0.00 C ATOM 431 O CYS A 39 101.638 140.595 90.828 1.00 0.00 O ATOM 432 CB CYS A 39 103.321 142.989 89.750 1.00 0.00 C ATOM 433 SG CYS A 39 103.136 142.060 88.215 1.00 0.00 S ATOM 0 H CYS A 39 105.493 142.014 90.841 1.00 0.00 H new ATOM 0 HA CYS A 39 102.761 142.675 91.776 1.00 0.00 H new ATOM 0 HB2 CYS A 39 102.476 143.672 89.835 1.00 0.00 H new ATOM 0 HB3 CYS A 39 104.219 143.602 89.667 1.00 0.00 H new ATOM 438 N GLY A 40 103.709 139.744 91.088 1.00 0.00 N ATOM 439 CA GLY A 40 103.307 138.355 91.245 1.00 0.00 C ATOM 440 C GLY A 40 103.462 137.523 89.977 1.00 0.00 C ATOM 441 O GLY A 40 103.863 136.364 90.058 1.00 0.00 O ATOM 0 H GLY A 40 104.721 139.873 91.072 1.00 0.00 H new ATOM 0 HA2 GLY A 40 103.900 137.903 92.040 1.00 0.00 H new ATOM 0 HA3 GLY A 40 102.266 138.322 91.565 1.00 0.00 H new ATOM 445 N LYS A 41 103.120 138.091 88.815 1.00 0.00 N ATOM 446 CA LYS A 41 103.028 137.313 87.583 1.00 0.00 C ATOM 447 C LYS A 41 104.402 136.832 87.160 1.00 0.00 C ATOM 448 O LYS A 41 105.397 137.526 87.326 1.00 0.00 O ATOM 449 CB LYS A 41 102.445 138.104 86.417 1.00 0.00 C ATOM 450 CG LYS A 41 101.019 138.577 86.684 1.00 0.00 C ATOM 451 CD LYS A 41 100.579 139.731 85.777 1.00 0.00 C ATOM 452 CE LYS A 41 100.598 139.325 84.297 1.00 0.00 C ATOM 453 NZ LYS A 41 100.011 140.372 83.440 1.00 0.00 N ATOM 0 H LYS A 41 102.904 139.082 88.706 1.00 0.00 H new ATOM 0 HA LYS A 41 102.362 136.480 87.810 1.00 0.00 H new ATOM 0 HB2 LYS A 41 103.079 138.968 86.216 1.00 0.00 H new ATOM 0 HB3 LYS A 41 102.457 137.484 85.520 1.00 0.00 H new ATOM 0 HG2 LYS A 41 100.335 137.739 86.550 1.00 0.00 H new ATOM 0 HG3 LYS A 41 100.938 138.891 87.724 1.00 0.00 H new ATOM 0 HD2 LYS A 41 99.574 140.050 86.055 1.00 0.00 H new ATOM 0 HD3 LYS A 41 101.238 140.586 85.929 1.00 0.00 H new ATOM 0 HE2 LYS A 41 101.624 139.132 83.985 1.00 0.00 H new ATOM 0 HE3 LYS A 41 100.045 138.395 84.167 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 100.040 140.064 82.447 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 99.024 140.539 83.722 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 100.554 141.252 83.546 1.00 0.00 H new ATOM 467 N GLU A 42 104.405 135.642 86.579 1.00 0.00 N ATOM 468 CA GLU A 42 105.602 134.871 86.260 1.00 0.00 C ATOM 469 C GLU A 42 105.847 134.742 84.756 1.00 0.00 C ATOM 470 O GLU A 42 106.898 134.250 84.352 1.00 0.00 O ATOM 471 CB GLU A 42 105.582 133.521 86.988 1.00 0.00 C ATOM 472 CG GLU A 42 104.412 132.636 86.557 1.00 0.00 C ATOM 473 CD GLU A 42 104.421 131.315 87.319 1.00 0.00 C ATOM 474 OE1 GLU A 42 105.262 130.460 86.966 1.00 0.00 O ATOM 475 OE2 GLU A 42 103.592 131.186 88.246 1.00 0.00 O ATOM 0 H GLU A 42 103.544 135.168 86.306 1.00 0.00 H new ATOM 0 HA GLU A 42 106.462 135.428 86.631 1.00 0.00 H new ATOM 0 HB2 GLU A 42 106.518 132.996 86.798 1.00 0.00 H new ATOM 0 HB3 GLU A 42 105.525 133.693 88.063 1.00 0.00 H new ATOM 0 HG2 GLU A 42 103.471 133.157 86.735 1.00 0.00 H new ATOM 0 HG3 GLU A 42 104.472 132.443 85.486 1.00 0.00 H new ATOM 482 N GLY A 43 104.911 135.223 83.925 1.00 0.00 N ATOM 483 CA GLY A 43 105.126 135.359 82.491 1.00 0.00 C ATOM 484 C GLY A 43 106.307 136.292 82.201 1.00 0.00 C ATOM 485 O GLY A 43 106.971 136.148 81.177 1.00 0.00 O ATOM 0 H GLY A 43 103.988 135.526 84.235 1.00 0.00 H new ATOM 0 HA2 GLY A 43 105.316 134.379 82.053 1.00 0.00 H new ATOM 0 HA3 GLY A 43 104.224 135.750 82.019 1.00 0.00 H new ATOM 489 N HIS A 44 106.570 137.229 83.122 1.00 0.00 N ATOM 490 CA HIS A 44 107.745 138.085 83.153 1.00 0.00 C ATOM 491 C HIS A 44 108.416 137.988 84.520 1.00 0.00 C ATOM 492 O HIS A 44 107.882 137.359 85.434 1.00 0.00 O ATOM 493 CB HIS A 44 107.323 139.527 82.880 1.00 0.00 C ATOM 494 CG HIS A 44 106.331 140.079 83.876 1.00 0.00 C ATOM 495 ND1 HIS A 44 104.973 140.126 83.660 1.00 0.00 N ATOM 496 CD2 HIS A 44 106.475 140.604 85.132 1.00 0.00 C ATOM 497 CE1 HIS A 44 104.436 140.681 84.761 1.00 0.00 C ATOM 498 NE2 HIS A 44 105.312 141.110 85.686 1.00 0.00 N ATOM 0 H HIS A 44 105.934 137.413 83.898 1.00 0.00 H new ATOM 0 HA HIS A 44 108.453 137.764 82.389 1.00 0.00 H new ATOM 0 HB2 HIS A 44 108.211 140.160 82.879 1.00 0.00 H new ATOM 0 HB3 HIS A 44 106.889 139.584 81.882 1.00 0.00 H new ATOM 0 HD1 HIS A 44 104.474 139.804 82.831 1.00 0.00 H new ATOM 0 HD2 HIS A 44 107.422 140.622 85.650 1.00 0.00 H new ATOM 0 HE1 HIS A 44 103.368 140.776 84.894 1.00 0.00 H new ATOM 506 N GLN A 45 109.568 138.653 84.658 1.00 0.00 N ATOM 507 CA GLN A 45 110.316 138.717 85.904 1.00 0.00 C ATOM 508 C GLN A 45 110.272 140.124 86.499 1.00 0.00 C ATOM 509 O GLN A 45 109.658 141.051 85.975 1.00 0.00 O ATOM 510 CB GLN A 45 111.758 138.243 85.676 1.00 0.00 C ATOM 511 CG GLN A 45 112.553 139.270 84.881 1.00 0.00 C ATOM 512 CD GLN A 45 113.638 138.635 84.020 1.00 0.00 C ATOM 513 OE1 GLN A 45 114.752 138.419 84.493 1.00 0.00 O ATOM 514 NE2 GLN A 45 113.328 138.350 82.756 1.00 0.00 N ATOM 0 H GLN A 45 110.007 139.166 83.894 1.00 0.00 H new ATOM 0 HA GLN A 45 109.850 138.049 86.628 1.00 0.00 H new ATOM 0 HB2 GLN A 45 112.243 138.067 86.636 1.00 0.00 H new ATOM 0 HB3 GLN A 45 111.752 137.292 85.144 1.00 0.00 H new ATOM 0 HG2 GLN A 45 111.873 139.835 84.243 1.00 0.00 H new ATOM 0 HG3 GLN A 45 113.010 139.981 85.569 1.00 0.00 H new ATOM 0 HE21 GLN A 45 112.391 138.546 82.404 1.00 0.00 H new ATOM 0 HE22 GLN A 45 114.028 137.936 82.140 1.00 0.00 H new ATOM 523 N MET A 46 110.966 140.264 87.620 1.00 0.00 N ATOM 524 CA MET A 46 110.957 141.438 88.472 1.00 0.00 C ATOM 525 C MET A 46 111.568 142.639 87.747 1.00 0.00 C ATOM 526 O MET A 46 111.116 143.767 87.927 1.00 0.00 O ATOM 527 CB MET A 46 111.694 141.049 89.769 1.00 0.00 C ATOM 528 CG MET A 46 113.215 140.931 89.602 1.00 0.00 C ATOM 529 SD MET A 46 114.095 140.281 91.049 1.00 0.00 S ATOM 530 CE MET A 46 113.949 141.680 92.192 1.00 0.00 C ATOM 0 H MET A 46 111.577 139.528 87.973 1.00 0.00 H new ATOM 0 HA MET A 46 109.945 141.755 88.724 1.00 0.00 H new ATOM 0 HB2 MET A 46 111.478 141.793 90.536 1.00 0.00 H new ATOM 0 HB3 MET A 46 111.302 140.097 90.128 1.00 0.00 H new ATOM 0 HG2 MET A 46 113.423 140.286 88.749 1.00 0.00 H new ATOM 0 HG3 MET A 46 113.617 141.916 89.363 1.00 0.00 H new ATOM 0 HE1 MET A 46 114.458 141.442 93.126 1.00 0.00 H new ATOM 0 HE2 MET A 46 114.405 142.564 91.745 1.00 0.00 H new ATOM 0 HE3 MET A 46 112.896 141.877 92.393 1.00 0.00 H new ATOM 540 N LYS A 47 112.574 142.374 86.905 1.00 0.00 N ATOM 541 CA LYS A 47 113.221 143.375 86.073 1.00 0.00 C ATOM 542 C LYS A 47 112.242 143.894 85.021 1.00 0.00 C ATOM 543 O LYS A 47 111.963 145.088 84.961 1.00 0.00 O ATOM 544 CB LYS A 47 114.486 142.807 85.403 1.00 0.00 C ATOM 545 CG LYS A 47 115.375 141.989 86.351 1.00 0.00 C ATOM 546 CD LYS A 47 116.860 142.092 85.971 1.00 0.00 C ATOM 547 CE LYS A 47 117.178 141.625 84.543 1.00 0.00 C ATOM 548 NZ LYS A 47 116.965 140.179 84.361 1.00 0.00 N ATOM 0 H LYS A 47 112.962 141.438 86.786 1.00 0.00 H new ATOM 0 HA LYS A 47 113.527 144.205 86.710 1.00 0.00 H new ATOM 0 HB2 LYS A 47 114.190 142.177 84.564 1.00 0.00 H new ATOM 0 HB3 LYS A 47 115.070 143.631 84.993 1.00 0.00 H new ATOM 0 HG2 LYS A 47 115.236 142.341 87.373 1.00 0.00 H new ATOM 0 HG3 LYS A 47 115.066 140.944 86.328 1.00 0.00 H new ATOM 0 HD2 LYS A 47 117.181 143.128 86.083 1.00 0.00 H new ATOM 0 HD3 LYS A 47 117.445 141.499 86.674 1.00 0.00 H new ATOM 0 HE2 LYS A 47 116.553 142.172 83.838 1.00 0.00 H new ATOM 0 HE3 LYS A 47 118.214 141.869 84.307 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 117.226 139.909 83.391 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 117.555 139.653 85.037 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 115.964 139.952 84.526 1.00 0.00 H new ATOM 562 N ASP A 48 111.734 142.966 84.208 1.00 0.00 N ATOM 563 CA ASP A 48 110.851 143.188 83.070 1.00 0.00 C ATOM 564 C ASP A 48 109.645 144.060 83.408 1.00 0.00 C ATOM 565 O ASP A 48 109.265 144.921 82.616 1.00 0.00 O ATOM 566 CB ASP A 48 110.306 141.830 82.611 1.00 0.00 C ATOM 567 CG ASP A 48 111.334 140.889 81.995 1.00 0.00 C ATOM 568 OD1 ASP A 48 112.451 141.354 81.683 1.00 0.00 O ATOM 569 OD2 ASP A 48 110.987 139.692 81.887 1.00 0.00 O ATOM 0 H ASP A 48 111.944 141.977 84.339 1.00 0.00 H new ATOM 0 HA ASP A 48 111.438 143.696 82.305 1.00 0.00 H new ATOM 0 HB2 ASP A 48 109.849 141.332 83.467 1.00 0.00 H new ATOM 0 HB3 ASP A 48 109.514 142.003 81.883 1.00 0.00 H new ATOM 574 N CYS A 49 109.017 143.788 84.558 1.00 0.00 N ATOM 575 CA CYS A 49 107.734 144.356 84.927 1.00 0.00 C ATOM 576 C CYS A 49 107.669 145.880 84.784 1.00 0.00 C ATOM 577 O CYS A 49 108.493 146.606 85.336 1.00 0.00 O ATOM 578 CB CYS A 49 107.345 143.909 86.331 1.00 0.00 C ATOM 579 SG CYS A 49 105.627 144.339 86.752 1.00 0.00 S ATOM 0 H CYS A 49 109.399 143.157 85.262 1.00 0.00 H new ATOM 0 HA CYS A 49 107.005 143.971 84.214 1.00 0.00 H new ATOM 0 HB2 CYS A 49 107.476 142.830 86.414 1.00 0.00 H new ATOM 0 HB3 CYS A 49 108.018 144.369 87.054 1.00 0.00 H new ATOM 584 N THR A 50 106.653 146.342 84.048 1.00 0.00 N ATOM 585 CA THR A 50 106.396 147.743 83.743 1.00 0.00 C ATOM 586 C THR A 50 105.933 148.551 84.963 1.00 0.00 C ATOM 587 O THR A 50 105.922 149.778 84.907 1.00 0.00 O ATOM 588 CB THR A 50 105.370 147.830 82.605 1.00 0.00 C ATOM 589 OG1 THR A 50 104.226 147.066 82.935 1.00 0.00 O ATOM 590 CG2 THR A 50 105.960 147.311 81.290 1.00 0.00 C ATOM 0 H THR A 50 105.961 145.718 83.633 1.00 0.00 H new ATOM 0 HA THR A 50 107.339 148.193 83.431 1.00 0.00 H new ATOM 0 HB THR A 50 105.096 148.877 82.475 1.00 0.00 H new ATOM 0 HG1 THR A 50 103.572 147.125 82.207 1.00 0.00 H new ATOM 0 HG21 THR A 50 105.211 147.384 80.501 1.00 0.00 H new ATOM 0 HG22 THR A 50 106.831 147.909 81.021 1.00 0.00 H new ATOM 0 HG23 THR A 50 106.259 146.270 81.411 1.00 0.00 H new ATOM 598 N GLU A 51 105.566 147.885 86.068 1.00 0.00 N ATOM 599 CA GLU A 51 105.320 148.546 87.341 1.00 0.00 C ATOM 600 C GLU A 51 106.620 149.230 87.766 1.00 0.00 C ATOM 601 O GLU A 51 106.647 150.421 88.067 1.00 0.00 O ATOM 602 CB GLU A 51 104.857 147.515 88.389 1.00 0.00 C ATOM 603 CG GLU A 51 104.621 148.205 89.738 1.00 0.00 C ATOM 604 CD GLU A 51 104.492 147.240 90.912 1.00 0.00 C ATOM 605 OE1 GLU A 51 104.139 146.066 90.674 1.00 0.00 O ATOM 606 OE2 GLU A 51 104.795 147.698 92.038 1.00 0.00 O ATOM 0 H GLU A 51 105.434 146.874 86.096 1.00 0.00 H new ATOM 0 HA GLU A 51 104.529 149.290 87.249 1.00 0.00 H new ATOM 0 HB2 GLU A 51 103.940 147.031 88.054 1.00 0.00 H new ATOM 0 HB3 GLU A 51 105.609 146.733 88.498 1.00 0.00 H new ATOM 0 HG2 GLU A 51 105.445 148.891 89.933 1.00 0.00 H new ATOM 0 HG3 GLU A 51 103.714 148.806 89.674 1.00 0.00 H new ATOM 613 N ARG A 52 107.693 148.438 87.788 1.00 0.00 N ATOM 614 CA ARG A 52 109.037 148.872 88.107 1.00 0.00 C ATOM 615 C ARG A 52 109.594 149.795 87.021 1.00 0.00 C ATOM 616 O ARG A 52 110.110 150.867 87.334 1.00 0.00 O ATOM 617 CB ARG A 52 109.923 147.640 88.317 1.00 0.00 C ATOM 618 CG ARG A 52 109.393 146.645 89.363 1.00 0.00 C ATOM 619 CD ARG A 52 109.357 147.204 90.791 1.00 0.00 C ATOM 620 NE ARG A 52 108.130 147.973 91.067 1.00 0.00 N ATOM 621 CZ ARG A 52 108.052 149.190 91.638 1.00 0.00 C ATOM 622 NH1 ARG A 52 109.137 149.959 91.805 1.00 0.00 N ATOM 623 NH2 ARG A 52 106.862 149.641 92.056 1.00 0.00 N ATOM 0 H ARG A 52 107.639 147.442 87.575 1.00 0.00 H new ATOM 0 HA ARG A 52 109.021 149.454 89.029 1.00 0.00 H new ATOM 0 HB2 ARG A 52 110.035 147.122 87.365 1.00 0.00 H new ATOM 0 HB3 ARG A 52 110.917 147.970 88.619 1.00 0.00 H new ATOM 0 HG2 ARG A 52 108.387 146.336 89.079 1.00 0.00 H new ATOM 0 HG3 ARG A 52 110.017 145.751 89.349 1.00 0.00 H new ATOM 0 HD2 ARG A 52 109.433 146.381 91.502 1.00 0.00 H new ATOM 0 HD3 ARG A 52 110.226 147.843 90.949 1.00 0.00 H new ATOM 0 HE ARG A 52 107.248 147.538 90.797 1.00 0.00 H new ATOM 0 HH11 ARG A 52 110.050 149.626 91.496 1.00 0.00 H new ATOM 0 HH12 ARG A 52 109.049 150.877 92.241 1.00 0.00 H new ATOM 0 HH21 ARG A 52 106.029 149.064 91.940 1.00 0.00 H new ATOM 0 HH22 ARG A 52 106.789 150.561 92.490 1.00 0.00 H new ATOM 637 N GLN A 53 109.499 149.363 85.761 1.00 0.00 N ATOM 638 CA GLN A 53 109.989 150.081 84.599 1.00 0.00 C ATOM 639 C GLN A 53 108.892 150.992 84.041 1.00 0.00 C ATOM 640 O GLN A 53 108.697 152.072 84.638 1.00 0.00 O ATOM 641 CB GLN A 53 110.479 149.066 83.560 1.00 0.00 C ATOM 642 CG GLN A 53 111.664 148.249 84.085 1.00 0.00 C ATOM 643 CD GLN A 53 112.346 147.462 82.968 1.00 0.00 C ATOM 644 OE1 GLN A 53 113.529 147.660 82.701 1.00 0.00 O ATOM 645 NE2 GLN A 53 111.610 146.571 82.302 1.00 0.00 N ATOM 646 OXT GLN A 53 108.270 150.602 83.028 1.00 0.00 O ATOM 0 H GLN A 53 109.063 148.473 85.522 1.00 0.00 H new ATOM 0 HA GLN A 53 110.827 150.722 84.874 1.00 0.00 H new ATOM 0 HB2 GLN A 53 109.663 148.394 83.294 1.00 0.00 H new ATOM 0 HB3 GLN A 53 110.772 149.589 82.650 1.00 0.00 H new ATOM 0 HG2 GLN A 53 112.387 148.916 84.554 1.00 0.00 H new ATOM 0 HG3 GLN A 53 111.318 147.561 84.856 1.00 0.00 H new ATOM 0 HE21 GLN A 53 110.630 146.432 82.550 1.00 0.00 H new ATOM 0 HE22 GLN A 53 112.027 146.029 81.545 1.00 0.00 H new TER 655 GLN A 53 HETATM 656 ZN ZN A 54 108.837 135.049 102.744 1.00 0.00 ZN HETATM 657 ZN ZN A 55 105.157 142.289 87.332 1.00 0.00 ZN