USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=7 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 Single : A 12 ASN : amide:sc= -0.248 K(o=-0.25,f=-2.1) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.82 K(o=-1.8,f=-3.6!) USER MOD Single : A 20 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0827) USER MOD Single : A 24 THR OG1 : rot -100:sc= 0.61 USER MOD Single : A 27 ASN : amide:sc= -0.148 K(o=-0.15,f=-1.1) USER MOD Single : A 33 LYS NZ :NH3+ 167:sc= 0.404 (180deg=0.314) USER MOD Single : A 34 LYS NZ :NH3+ 171:sc= 0 (180deg=-0.0751) USER MOD Single : A 38 LYS NZ :NH3+ -136:sc= -0.0258 (180deg=-0.119) USER MOD Single : A 41 LYS NZ :NH3+ -175:sc= 0 (180deg=-0.0189) USER MOD Single : A 45 GLN : amide:sc= 0.723 K(o=0.72,f=-0.054) USER MOD Single : A 46 MET CE :methyl 180:sc= 0 (180deg=0) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 60:sc= 0.236 USER MOD Single : A 53 GLN : amide:sc= -0.0831 X(o=-0.083,f=-0.4) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 12 96.392 139.803 106.049 1.00 0.00 N ATOM 2 CA ASN A 12 97.414 140.551 106.812 1.00 0.00 C ATOM 3 C ASN A 12 98.718 140.661 106.023 1.00 0.00 C ATOM 4 O ASN A 12 98.766 140.245 104.865 1.00 0.00 O ATOM 5 CB ASN A 12 97.604 140.032 108.245 1.00 0.00 C ATOM 6 CG ASN A 12 98.174 138.635 108.213 1.00 0.00 C ATOM 7 OD1 ASN A 12 99.366 138.422 108.414 1.00 0.00 O ATOM 8 ND2 ASN A 12 97.307 137.692 107.874 1.00 0.00 N ATOM 0 HA ASN A 12 97.038 141.566 106.943 1.00 0.00 H new ATOM 0 HB2 ASN A 12 98.272 140.694 108.796 1.00 0.00 H new ATOM 0 HB3 ASN A 12 96.649 140.033 108.771 1.00 0.00 H new ATOM 0 HD21 ASN A 12 97.619 136.727 107.767 1.00 0.00 H new ATOM 0 HD22 ASN A 12 96.327 137.931 107.720 1.00 0.00 H new ATOM 17 N VAL A 13 99.751 141.238 106.652 1.00 0.00 N ATOM 18 CA VAL A 13 101.135 141.260 106.170 1.00 0.00 C ATOM 19 C VAL A 13 101.475 139.952 105.465 1.00 0.00 C ATOM 20 O VAL A 13 101.152 138.883 105.969 1.00 0.00 O ATOM 21 CB VAL A 13 102.146 141.505 107.324 1.00 0.00 C ATOM 22 CG1 VAL A 13 101.732 140.830 108.634 1.00 0.00 C ATOM 23 CG2 VAL A 13 103.574 140.995 107.019 1.00 0.00 C ATOM 0 H VAL A 13 99.639 141.720 107.544 1.00 0.00 H new ATOM 0 HA VAL A 13 101.217 142.088 105.465 1.00 0.00 H new ATOM 0 HB VAL A 13 102.144 142.591 107.422 1.00 0.00 H new ATOM 0 HG11 VAL A 13 102.477 141.037 109.402 1.00 0.00 H new ATOM 0 HG12 VAL A 13 100.765 141.218 108.953 1.00 0.00 H new ATOM 0 HG13 VAL A 13 101.659 139.753 108.481 1.00 0.00 H new ATOM 0 HG21 VAL A 13 104.223 141.201 107.870 1.00 0.00 H new ATOM 0 HG22 VAL A 13 103.545 139.921 106.836 1.00 0.00 H new ATOM 0 HG23 VAL A 13 103.961 141.503 106.136 1.00 0.00 H new ATOM 33 N LYS A 14 102.128 140.050 104.307 1.00 0.00 N ATOM 34 CA LYS A 14 102.717 138.910 103.637 1.00 0.00 C ATOM 35 C LYS A 14 104.001 139.325 102.953 1.00 0.00 C ATOM 36 O LYS A 14 104.390 140.493 102.922 1.00 0.00 O ATOM 37 CB LYS A 14 101.763 138.160 102.691 1.00 0.00 C ATOM 38 CG LYS A 14 101.598 138.755 101.297 1.00 0.00 C ATOM 39 CD LYS A 14 101.153 140.221 101.302 1.00 0.00 C ATOM 40 CE LYS A 14 100.889 140.687 99.868 1.00 0.00 C ATOM 41 NZ LYS A 14 100.489 142.105 99.825 1.00 0.00 N ATOM 0 H LYS A 14 102.259 140.932 103.811 1.00 0.00 H new ATOM 0 HA LYS A 14 102.945 138.175 104.409 1.00 0.00 H new ATOM 0 HB2 LYS A 14 102.118 137.135 102.587 1.00 0.00 H new ATOM 0 HB3 LYS A 14 100.781 138.111 103.162 1.00 0.00 H new ATOM 0 HG2 LYS A 14 102.544 138.674 100.762 1.00 0.00 H new ATOM 0 HG3 LYS A 14 100.868 138.165 100.744 1.00 0.00 H new ATOM 0 HD2 LYS A 14 100.251 140.335 101.903 1.00 0.00 H new ATOM 0 HD3 LYS A 14 101.922 140.843 101.760 1.00 0.00 H new ATOM 0 HE2 LYS A 14 101.787 140.543 99.267 1.00 0.00 H new ATOM 0 HE3 LYS A 14 100.105 140.073 99.423 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 100.318 142.388 98.839 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 99.619 142.237 100.379 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 101.248 142.692 100.227 1.00 0.00 H new ATOM 55 N CYS A 15 104.651 138.298 102.430 1.00 0.00 N ATOM 56 CA CYS A 15 105.987 138.332 101.910 1.00 0.00 C ATOM 57 C CYS A 15 105.986 138.596 100.404 1.00 0.00 C ATOM 58 O CYS A 15 105.094 138.176 99.676 1.00 0.00 O ATOM 59 CB CYS A 15 106.588 137.004 102.360 1.00 0.00 C ATOM 60 SG CYS A 15 108.248 136.619 101.833 1.00 0.00 S ATOM 0 H CYS A 15 104.228 137.373 102.358 1.00 0.00 H new ATOM 0 HA CYS A 15 106.600 139.153 102.283 1.00 0.00 H new ATOM 0 HB2 CYS A 15 106.569 136.980 103.450 1.00 0.00 H new ATOM 0 HB3 CYS A 15 105.933 136.205 102.012 1.00 0.00 H new ATOM 65 N PHE A 16 106.988 139.346 99.949 1.00 0.00 N ATOM 66 CA PHE A 16 107.147 139.741 98.553 1.00 0.00 C ATOM 67 C PHE A 16 107.731 138.576 97.765 1.00 0.00 C ATOM 68 O PHE A 16 107.287 138.257 96.664 1.00 0.00 O ATOM 69 CB PHE A 16 108.057 140.965 98.467 1.00 0.00 C ATOM 70 CG PHE A 16 107.514 142.178 99.195 1.00 0.00 C ATOM 71 CD1 PHE A 16 106.470 142.927 98.622 1.00 0.00 C ATOM 72 CD2 PHE A 16 108.034 142.547 100.450 1.00 0.00 C ATOM 73 CE1 PHE A 16 105.945 144.039 99.303 1.00 0.00 C ATOM 74 CE2 PHE A 16 107.513 143.663 101.127 1.00 0.00 C ATOM 75 CZ PHE A 16 106.469 144.409 100.553 1.00 0.00 C ATOM 0 H PHE A 16 107.727 139.703 100.555 1.00 0.00 H new ATOM 0 HA PHE A 16 106.178 140.002 98.127 1.00 0.00 H new ATOM 0 HB2 PHE A 16 109.033 140.711 98.880 1.00 0.00 H new ATOM 0 HB3 PHE A 16 108.211 141.220 97.418 1.00 0.00 H new ATOM 0 HD1 PHE A 16 106.072 142.647 97.658 1.00 0.00 H new ATOM 0 HD2 PHE A 16 108.834 141.972 100.893 1.00 0.00 H new ATOM 0 HE1 PHE A 16 105.139 144.609 98.865 1.00 0.00 H new ATOM 0 HE2 PHE A 16 107.915 143.947 102.088 1.00 0.00 H new ATOM 0 HZ PHE A 16 106.069 145.267 101.073 1.00 0.00 H new ATOM 85 N ASN A 17 108.728 137.951 98.390 1.00 0.00 N ATOM 86 CA ASN A 17 109.420 136.753 97.973 1.00 0.00 C ATOM 87 C ASN A 17 108.422 135.596 97.800 1.00 0.00 C ATOM 88 O ASN A 17 107.970 135.325 96.691 1.00 0.00 O ATOM 89 CB ASN A 17 110.486 136.484 99.053 1.00 0.00 C ATOM 90 CG ASN A 17 111.158 135.126 98.990 1.00 0.00 C ATOM 91 OD1 ASN A 17 110.931 134.330 98.083 1.00 0.00 O ATOM 92 ND2 ASN A 17 111.970 134.864 100.011 1.00 0.00 N ATOM 0 H ASN A 17 109.095 138.307 99.273 1.00 0.00 H new ATOM 0 HA ASN A 17 109.903 136.861 97.002 1.00 0.00 H new ATOM 0 HB2 ASN A 17 111.255 137.253 98.978 1.00 0.00 H new ATOM 0 HB3 ASN A 17 110.020 136.593 100.032 1.00 0.00 H new ATOM 0 HD21 ASN A 17 112.442 133.962 100.069 1.00 0.00 H new ATOM 0 HD22 ASN A 17 112.120 135.565 100.736 1.00 0.00 H new ATOM 99 N CYS A 18 108.092 134.898 98.892 1.00 0.00 N ATOM 100 CA CYS A 18 107.343 133.651 98.842 1.00 0.00 C ATOM 101 C CYS A 18 105.817 133.860 98.906 1.00 0.00 C ATOM 102 O CYS A 18 105.072 133.004 98.437 1.00 0.00 O ATOM 103 CB CYS A 18 107.830 132.699 99.939 1.00 0.00 C ATOM 104 SG CYS A 18 107.276 133.037 101.626 1.00 0.00 S ATOM 0 H CYS A 18 108.341 135.189 99.837 1.00 0.00 H new ATOM 0 HA CYS A 18 107.536 133.196 97.871 1.00 0.00 H new ATOM 0 HB2 CYS A 18 107.515 131.689 99.675 1.00 0.00 H new ATOM 0 HB3 CYS A 18 108.920 132.705 99.933 1.00 0.00 H new ATOM 109 N GLY A 19 105.346 134.970 99.501 1.00 0.00 N ATOM 110 CA GLY A 19 103.922 135.305 99.596 1.00 0.00 C ATOM 111 C GLY A 19 103.110 134.401 100.506 1.00 0.00 C ATOM 112 O GLY A 19 102.041 133.925 100.129 1.00 0.00 O ATOM 0 H GLY A 19 105.954 135.665 99.933 1.00 0.00 H new ATOM 0 HA2 GLY A 19 103.828 136.331 99.951 1.00 0.00 H new ATOM 0 HA3 GLY A 19 103.489 135.273 98.596 1.00 0.00 H new ATOM 116 N LYS A 20 103.625 134.211 101.718 1.00 0.00 N ATOM 117 CA LYS A 20 102.910 133.600 102.823 1.00 0.00 C ATOM 118 C LYS A 20 102.869 134.690 103.873 1.00 0.00 C ATOM 119 O LYS A 20 103.805 135.484 104.002 1.00 0.00 O ATOM 120 CB LYS A 20 103.587 132.370 103.415 1.00 0.00 C ATOM 121 CG LYS A 20 104.129 131.463 102.327 1.00 0.00 C ATOM 122 CD LYS A 20 104.738 130.181 102.902 1.00 0.00 C ATOM 123 CE LYS A 20 105.360 129.309 101.804 1.00 0.00 C ATOM 124 NZ LYS A 20 104.359 128.849 100.822 1.00 0.00 N ATOM 0 H LYS A 20 104.577 134.487 101.960 1.00 0.00 H new ATOM 0 HA LYS A 20 101.938 133.244 102.481 1.00 0.00 H new ATOM 0 HB2 LYS A 20 104.400 132.680 104.072 1.00 0.00 H new ATOM 0 HB3 LYS A 20 102.874 131.820 104.029 1.00 0.00 H new ATOM 0 HG2 LYS A 20 103.326 131.205 101.636 1.00 0.00 H new ATOM 0 HG3 LYS A 20 104.885 131.998 101.752 1.00 0.00 H new ATOM 0 HD2 LYS A 20 105.500 130.438 103.638 1.00 0.00 H new ATOM 0 HD3 LYS A 20 103.968 129.614 103.425 1.00 0.00 H new ATOM 0 HE2 LYS A 20 106.137 129.875 101.290 1.00 0.00 H new ATOM 0 HE3 LYS A 20 105.843 128.445 102.259 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 104.804 128.183 100.159 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 103.578 128.374 101.319 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 103.988 129.666 100.295 1.00 0.00 H new ATOM 138 N GLU A 21 101.761 134.731 104.596 1.00 0.00 N ATOM 139 CA GLU A 21 101.480 135.830 105.482 1.00 0.00 C ATOM 140 C GLU A 21 102.327 135.755 106.753 1.00 0.00 C ATOM 141 O GLU A 21 103.048 134.788 107.005 1.00 0.00 O ATOM 142 CB GLU A 21 99.990 135.877 105.818 1.00 0.00 C ATOM 143 CG GLU A 21 99.132 136.192 104.601 1.00 0.00 C ATOM 144 CD GLU A 21 97.643 136.161 104.927 1.00 0.00 C ATOM 145 OE1 GLU A 21 97.122 135.041 105.112 1.00 0.00 O ATOM 146 OE2 GLU A 21 97.056 137.264 105.009 1.00 0.00 O ATOM 0 H GLU A 21 101.043 134.007 104.580 1.00 0.00 H new ATOM 0 HA GLU A 21 101.747 136.753 104.968 1.00 0.00 H new ATOM 0 HB2 GLU A 21 99.684 134.918 106.237 1.00 0.00 H new ATOM 0 HB3 GLU A 21 99.817 136.630 106.586 1.00 0.00 H new ATOM 0 HG2 GLU A 21 99.398 137.176 104.215 1.00 0.00 H new ATOM 0 HG3 GLU A 21 99.345 135.472 103.811 1.00 0.00 H new ATOM 153 N GLY A 22 102.211 136.814 107.550 1.00 0.00 N ATOM 154 CA GLY A 22 102.794 136.952 108.872 1.00 0.00 C ATOM 155 C GLY A 22 104.291 137.225 108.828 1.00 0.00 C ATOM 156 O GLY A 22 104.949 137.168 109.865 1.00 0.00 O ATOM 0 H GLY A 22 101.679 137.639 107.272 1.00 0.00 H new ATOM 0 HA2 GLY A 22 102.296 137.764 109.401 1.00 0.00 H new ATOM 0 HA3 GLY A 22 102.611 136.041 109.442 1.00 0.00 H new ATOM 160 N HIS A 23 104.827 137.535 107.642 1.00 0.00 N ATOM 161 CA HIS A 23 106.214 137.935 107.496 1.00 0.00 C ATOM 162 C HIS A 23 106.451 138.649 106.179 1.00 0.00 C ATOM 163 O HIS A 23 105.607 138.623 105.289 1.00 0.00 O ATOM 164 CB HIS A 23 107.167 136.748 107.697 1.00 0.00 C ATOM 165 CG HIS A 23 107.232 135.735 106.595 1.00 0.00 C ATOM 166 ND1 HIS A 23 106.271 134.787 106.317 1.00 0.00 N ATOM 167 CD2 HIS A 23 108.110 135.631 105.560 1.00 0.00 C ATOM 168 CE1 HIS A 23 106.653 134.195 105.171 1.00 0.00 C ATOM 169 NE2 HIS A 23 107.743 134.714 104.584 1.00 0.00 N ATOM 0 H HIS A 23 104.306 137.513 106.765 1.00 0.00 H new ATOM 0 HA HIS A 23 106.436 138.652 108.286 1.00 0.00 H new ATOM 0 HB2 HIS A 23 108.171 137.142 107.855 1.00 0.00 H new ATOM 0 HB3 HIS A 23 106.879 136.234 108.614 1.00 0.00 H new ATOM 0 HD1 HIS A 23 105.439 134.577 106.868 1.00 0.00 H new ATOM 0 HD2 HIS A 23 109.017 136.214 105.503 1.00 0.00 H new ATOM 0 HE1 HIS A 23 106.118 133.357 104.751 1.00 0.00 H new ATOM 177 N THR A 24 107.622 139.271 106.085 1.00 0.00 N ATOM 178 CA THR A 24 108.107 139.980 104.909 1.00 0.00 C ATOM 179 C THR A 24 109.283 139.241 104.286 1.00 0.00 C ATOM 180 O THR A 24 109.881 138.371 104.909 1.00 0.00 O ATOM 181 CB THR A 24 108.555 141.397 105.294 1.00 0.00 C ATOM 182 OG1 THR A 24 109.555 141.345 106.292 1.00 0.00 O ATOM 183 CG2 THR A 24 107.391 142.240 105.796 1.00 0.00 C ATOM 0 H THR A 24 108.286 139.295 106.859 1.00 0.00 H new ATOM 0 HA THR A 24 107.293 140.035 104.186 1.00 0.00 H new ATOM 0 HB THR A 24 108.955 141.863 104.394 1.00 0.00 H new ATOM 0 HG1 THR A 24 109.153 141.523 107.168 1.00 0.00 H new ATOM 0 HG21 THR A 24 107.749 143.236 106.058 1.00 0.00 H new ATOM 0 HG22 THR A 24 106.636 142.320 105.014 1.00 0.00 H new ATOM 0 HG23 THR A 24 106.953 141.769 106.676 1.00 0.00 H new ATOM 191 N ALA A 25 109.662 139.647 103.072 1.00 0.00 N ATOM 192 CA ALA A 25 110.878 139.184 102.417 1.00 0.00 C ATOM 193 C ALA A 25 112.146 139.533 103.203 1.00 0.00 C ATOM 194 O ALA A 25 113.193 138.937 102.952 1.00 0.00 O ATOM 195 CB ALA A 25 110.953 139.771 101.014 1.00 0.00 C ATOM 0 H ALA A 25 109.126 140.312 102.515 1.00 0.00 H new ATOM 0 HA ALA A 25 110.829 138.096 102.369 1.00 0.00 H new ATOM 0 HB1 ALA A 25 111.863 139.425 100.523 1.00 0.00 H new ATOM 0 HB2 ALA A 25 110.085 139.449 100.438 1.00 0.00 H new ATOM 0 HB3 ALA A 25 110.965 140.859 101.075 1.00 0.00 H new ATOM 201 N ARG A 26 112.060 140.482 104.146 1.00 0.00 N ATOM 202 CA ARG A 26 113.168 140.816 105.034 1.00 0.00 C ATOM 203 C ARG A 26 113.435 139.624 105.947 1.00 0.00 C ATOM 204 O ARG A 26 114.560 139.150 106.091 1.00 0.00 O ATOM 205 CB ARG A 26 112.802 142.035 105.894 1.00 0.00 C ATOM 206 CG ARG A 26 112.274 143.199 105.051 1.00 0.00 C ATOM 207 CD ARG A 26 111.875 144.379 105.940 1.00 0.00 C ATOM 208 NE ARG A 26 110.718 144.027 106.775 1.00 0.00 N ATOM 209 CZ ARG A 26 110.184 144.806 107.729 1.00 0.00 C ATOM 210 NH1 ARG A 26 110.681 146.027 107.973 1.00 0.00 N ATOM 211 NH2 ARG A 26 109.143 144.354 108.442 1.00 0.00 N ATOM 0 H ARG A 26 111.219 141.035 104.310 1.00 0.00 H new ATOM 0 HA ARG A 26 114.053 141.049 104.442 1.00 0.00 H new ATOM 0 HB2 ARG A 26 112.048 141.748 106.627 1.00 0.00 H new ATOM 0 HB3 ARG A 26 113.680 142.361 106.452 1.00 0.00 H new ATOM 0 HG2 ARG A 26 113.038 143.515 104.341 1.00 0.00 H new ATOM 0 HG3 ARG A 26 111.414 142.870 104.468 1.00 0.00 H new ATOM 0 HD2 ARG A 26 112.715 144.665 106.574 1.00 0.00 H new ATOM 0 HD3 ARG A 26 111.634 145.243 105.321 1.00 0.00 H new ATOM 0 HE ARG A 26 110.286 143.117 106.617 1.00 0.00 H new ATOM 0 HH11 ARG A 26 111.473 146.373 107.431 1.00 0.00 H new ATOM 0 HH12 ARG A 26 110.267 146.610 108.700 1.00 0.00 H new ATOM 0 HH21 ARG A 26 108.763 143.425 108.258 1.00 0.00 H new ATOM 0 HH22 ARG A 26 108.730 144.939 109.169 1.00 0.00 H new ATOM 225 N ASN A 27 112.344 139.158 106.554 1.00 0.00 N ATOM 226 CA ASN A 27 112.312 138.047 107.490 1.00 0.00 C ATOM 227 C ASN A 27 112.562 136.728 106.760 1.00 0.00 C ATOM 228 O ASN A 27 113.216 135.837 107.300 1.00 0.00 O ATOM 229 CB ASN A 27 110.944 137.991 108.182 1.00 0.00 C ATOM 230 CG ASN A 27 110.520 139.280 108.890 1.00 0.00 C ATOM 231 OD1 ASN A 27 111.268 140.252 108.961 1.00 0.00 O ATOM 232 ND2 ASN A 27 109.290 139.294 109.407 1.00 0.00 N ATOM 0 H ASN A 27 111.422 139.565 106.397 1.00 0.00 H new ATOM 0 HA ASN A 27 113.095 138.197 108.234 1.00 0.00 H new ATOM 0 HB2 ASN A 27 110.188 137.738 107.438 1.00 0.00 H new ATOM 0 HB3 ASN A 27 110.956 137.181 108.912 1.00 0.00 H new ATOM 0 HD21 ASN A 27 108.945 140.130 109.879 1.00 0.00 H new ATOM 0 HD22 ASN A 27 108.695 138.469 109.330 1.00 0.00 H new ATOM 239 N CYS A 28 112.007 136.603 105.547 1.00 0.00 N ATOM 240 CA CYS A 28 111.993 135.366 104.783 1.00 0.00 C ATOM 241 C CYS A 28 113.408 134.897 104.486 1.00 0.00 C ATOM 242 O CYS A 28 114.179 135.609 103.843 1.00 0.00 O ATOM 243 CB CYS A 28 111.243 135.526 103.460 1.00 0.00 C ATOM 244 SG CYS A 28 110.613 133.982 102.776 1.00 0.00 S ATOM 0 H CYS A 28 111.549 137.378 105.068 1.00 0.00 H new ATOM 0 HA CYS A 28 111.478 134.626 105.395 1.00 0.00 H new ATOM 0 HB2 CYS A 28 110.409 136.211 103.609 1.00 0.00 H new ATOM 0 HB3 CYS A 28 111.909 135.988 102.731 1.00 0.00 H new ATOM 249 N ARG A 29 113.714 133.675 104.924 1.00 0.00 N ATOM 250 CA ARG A 29 114.940 132.977 104.583 1.00 0.00 C ATOM 251 C ARG A 29 114.568 131.763 103.749 1.00 0.00 C ATOM 252 O ARG A 29 114.929 130.628 104.049 1.00 0.00 O ATOM 253 CB ARG A 29 115.739 132.700 105.857 1.00 0.00 C ATOM 254 CG ARG A 29 116.290 134.064 106.285 1.00 0.00 C ATOM 255 CD ARG A 29 116.992 134.020 107.645 1.00 0.00 C ATOM 256 NE ARG A 29 117.712 135.270 107.934 1.00 0.00 N ATOM 257 CZ ARG A 29 117.171 136.489 108.123 1.00 0.00 C ATOM 258 NH1 ARG A 29 115.844 136.684 108.117 1.00 0.00 N ATOM 259 NH2 ARG A 29 117.980 137.538 108.318 1.00 0.00 N ATOM 0 H ARG A 29 113.100 133.138 105.537 1.00 0.00 H new ATOM 0 HA ARG A 29 115.614 133.571 103.966 1.00 0.00 H new ATOM 0 HB2 ARG A 29 115.107 132.269 106.633 1.00 0.00 H new ATOM 0 HB3 ARG A 29 116.545 131.990 105.671 1.00 0.00 H new ATOM 0 HG2 ARG A 29 116.991 134.420 105.531 1.00 0.00 H new ATOM 0 HG3 ARG A 29 115.473 134.784 106.326 1.00 0.00 H new ATOM 0 HD2 ARG A 29 116.256 133.837 108.427 1.00 0.00 H new ATOM 0 HD3 ARG A 29 117.693 133.185 107.665 1.00 0.00 H new ATOM 0 HE ARG A 29 118.728 135.207 107.998 1.00 0.00 H new ATOM 0 HH11 ARG A 29 115.213 135.897 107.966 1.00 0.00 H new ATOM 0 HH12 ARG A 29 115.465 137.620 108.263 1.00 0.00 H new ATOM 0 HH21 ARG A 29 118.992 137.408 108.322 1.00 0.00 H new ATOM 0 HH22 ARG A 29 117.585 138.467 108.462 1.00 0.00 H new ATOM 273 N ALA A 30 113.853 132.079 102.665 1.00 0.00 N ATOM 274 CA ALA A 30 113.525 131.169 101.569 1.00 0.00 C ATOM 275 C ALA A 30 114.149 131.643 100.256 1.00 0.00 C ATOM 276 O ALA A 30 113.736 131.153 99.206 1.00 0.00 O ATOM 277 CB ALA A 30 111.996 131.132 101.380 1.00 0.00 C ATOM 0 H ALA A 30 113.472 133.015 102.524 1.00 0.00 H new ATOM 0 HA ALA A 30 113.915 130.183 101.820 1.00 0.00 H new ATOM 0 HB1 ALA A 30 111.747 130.454 100.563 1.00 0.00 H new ATOM 0 HB2 ALA A 30 111.524 130.783 102.298 1.00 0.00 H new ATOM 0 HB3 ALA A 30 111.634 132.133 101.144 1.00 0.00 H new ATOM 283 N PRO A 31 115.203 132.482 100.325 1.00 0.00 N ATOM 284 CA PRO A 31 115.768 133.235 99.206 1.00 0.00 C ATOM 285 C PRO A 31 114.731 133.828 98.250 1.00 0.00 C ATOM 286 O PRO A 31 113.550 133.531 98.348 1.00 0.00 O ATOM 287 CB PRO A 31 116.858 132.360 98.623 1.00 0.00 C ATOM 288 CG PRO A 31 117.483 131.849 99.931 1.00 0.00 C ATOM 289 CD PRO A 31 116.365 131.915 100.991 1.00 0.00 C ATOM 0 HA PRO A 31 116.225 134.170 99.530 1.00 0.00 H new ATOM 0 HB2 PRO A 31 116.465 131.555 98.002 1.00 0.00 H new ATOM 0 HB3 PRO A 31 117.564 132.920 98.010 1.00 0.00 H new ATOM 0 HG2 PRO A 31 117.851 130.830 99.815 1.00 0.00 H new ATOM 0 HG3 PRO A 31 118.334 132.464 100.223 1.00 0.00 H new ATOM 0 HD2 PRO A 31 116.142 130.923 101.383 1.00 0.00 H new ATOM 0 HD3 PRO A 31 116.668 132.532 101.837 1.00 0.00 H new ATOM 297 N ARG A 32 115.122 134.648 97.277 1.00 0.00 N ATOM 298 CA ARG A 32 114.102 135.385 96.560 1.00 0.00 C ATOM 299 C ARG A 32 113.583 134.548 95.391 1.00 0.00 C ATOM 300 O ARG A 32 114.148 133.518 95.025 1.00 0.00 O ATOM 301 CB ARG A 32 114.685 136.720 96.103 1.00 0.00 C ATOM 302 CG ARG A 32 114.960 137.679 97.272 1.00 0.00 C ATOM 303 CD ARG A 32 116.040 137.317 98.303 1.00 0.00 C ATOM 304 NE ARG A 32 116.182 138.382 99.308 1.00 0.00 N ATOM 305 CZ ARG A 32 115.404 138.512 100.402 1.00 0.00 C ATOM 306 NH1 ARG A 32 114.399 137.659 100.647 1.00 0.00 N ATOM 307 NH2 ARG A 32 115.624 139.508 101.269 1.00 0.00 N ATOM 0 H ARG A 32 116.085 134.810 96.983 1.00 0.00 H new ATOM 0 HA ARG A 32 113.251 135.592 97.209 1.00 0.00 H new ATOM 0 HB2 ARG A 32 115.613 136.540 95.560 1.00 0.00 H new ATOM 0 HB3 ARG A 32 113.994 137.193 95.405 1.00 0.00 H new ATOM 0 HG2 ARG A 32 115.225 138.647 96.846 1.00 0.00 H new ATOM 0 HG3 ARG A 32 114.023 137.814 97.813 1.00 0.00 H new ATOM 0 HD2 ARG A 32 115.780 136.380 98.795 1.00 0.00 H new ATOM 0 HD3 ARG A 32 116.993 137.158 97.798 1.00 0.00 H new ATOM 0 HE ARG A 32 116.921 139.071 99.167 1.00 0.00 H new ATOM 0 HH11 ARG A 32 114.211 136.893 100.000 1.00 0.00 H new ATOM 0 HH12 ARG A 32 113.823 137.776 101.481 1.00 0.00 H new ATOM 0 HH21 ARG A 32 116.381 140.171 101.103 1.00 0.00 H new ATOM 0 HH22 ARG A 32 115.034 139.604 102.096 1.00 0.00 H new ATOM 321 N LYS A 33 112.460 135.007 94.842 1.00 0.00 N ATOM 322 CA LYS A 33 111.642 134.274 93.896 1.00 0.00 C ATOM 323 C LYS A 33 112.052 134.500 92.439 1.00 0.00 C ATOM 324 O LYS A 33 112.871 135.364 92.130 1.00 0.00 O ATOM 325 CB LYS A 33 110.183 134.692 94.157 1.00 0.00 C ATOM 326 CG LYS A 33 109.864 136.022 93.464 1.00 0.00 C ATOM 327 CD LYS A 33 108.477 136.576 93.778 1.00 0.00 C ATOM 328 CE LYS A 33 107.321 135.624 93.460 1.00 0.00 C ATOM 329 NZ LYS A 33 106.033 136.337 93.545 1.00 0.00 N ATOM 0 H LYS A 33 112.087 135.932 95.055 1.00 0.00 H new ATOM 0 HA LYS A 33 111.775 133.203 94.047 1.00 0.00 H new ATOM 0 HB2 LYS A 33 109.508 133.917 93.794 1.00 0.00 H new ATOM 0 HB3 LYS A 33 110.014 134.786 95.230 1.00 0.00 H new ATOM 0 HG2 LYS A 33 110.612 136.759 93.756 1.00 0.00 H new ATOM 0 HG3 LYS A 33 109.953 135.887 92.386 1.00 0.00 H new ATOM 0 HD2 LYS A 33 108.435 136.836 94.836 1.00 0.00 H new ATOM 0 HD3 LYS A 33 108.334 137.500 93.217 1.00 0.00 H new ATOM 0 HE2 LYS A 33 107.448 135.207 92.461 1.00 0.00 H new ATOM 0 HE3 LYS A 33 107.328 134.787 94.158 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 105.285 135.754 93.120 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 105.803 136.521 94.542 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 106.101 137.240 93.033 1.00 0.00 H new ATOM 343 N LYS A 34 111.427 133.716 91.554 1.00 0.00 N ATOM 344 CA LYS A 34 111.634 133.726 90.112 1.00 0.00 C ATOM 345 C LYS A 34 110.703 134.700 89.404 1.00 0.00 C ATOM 346 O LYS A 34 111.095 135.437 88.503 1.00 0.00 O ATOM 347 CB LYS A 34 111.444 132.305 89.569 1.00 0.00 C ATOM 348 CG LYS A 34 112.329 131.264 90.268 1.00 0.00 C ATOM 349 CD LYS A 34 113.809 131.420 89.888 1.00 0.00 C ATOM 350 CE LYS A 34 114.694 130.363 90.561 1.00 0.00 C ATOM 351 NZ LYS A 34 114.388 128.997 90.098 1.00 0.00 N ATOM 0 H LYS A 34 110.732 133.027 91.843 1.00 0.00 H new ATOM 0 HA LYS A 34 112.651 134.066 89.915 1.00 0.00 H new ATOM 0 HB2 LYS A 34 110.399 132.017 89.682 1.00 0.00 H new ATOM 0 HB3 LYS A 34 111.663 132.299 88.501 1.00 0.00 H new ATOM 0 HG2 LYS A 34 112.220 131.362 91.348 1.00 0.00 H new ATOM 0 HG3 LYS A 34 111.990 130.263 90.002 1.00 0.00 H new ATOM 0 HD2 LYS A 34 113.915 131.344 88.806 1.00 0.00 H new ATOM 0 HD3 LYS A 34 114.153 132.414 90.173 1.00 0.00 H new ATOM 0 HE2 LYS A 34 115.741 130.587 90.358 1.00 0.00 H new ATOM 0 HE3 LYS A 34 114.561 130.416 91.642 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 115.106 128.338 90.461 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 113.450 128.714 90.447 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 114.391 128.974 89.058 1.00 0.00 H new ATOM 365 N GLY A 35 109.464 134.659 89.863 1.00 0.00 N ATOM 366 CA GLY A 35 108.337 135.486 89.445 1.00 0.00 C ATOM 367 C GLY A 35 108.564 136.969 89.739 1.00 0.00 C ATOM 368 O GLY A 35 109.605 137.368 90.261 1.00 0.00 O ATOM 0 H GLY A 35 109.196 133.998 90.592 1.00 0.00 H new ATOM 0 HA2 GLY A 35 108.167 135.352 88.377 1.00 0.00 H new ATOM 0 HA3 GLY A 35 107.434 135.151 89.956 1.00 0.00 H new ATOM 372 N CYS A 36 107.556 137.789 89.426 1.00 0.00 N ATOM 373 CA CYS A 36 107.574 139.202 89.772 1.00 0.00 C ATOM 374 C CYS A 36 107.595 139.361 91.284 1.00 0.00 C ATOM 375 O CYS A 36 106.691 138.900 91.983 1.00 0.00 O ATOM 376 CB CYS A 36 106.394 140.001 89.215 1.00 0.00 C ATOM 377 SG CYS A 36 106.778 141.702 88.835 1.00 0.00 S ATOM 0 H CYS A 36 106.716 137.490 88.931 1.00 0.00 H new ATOM 0 HA CYS A 36 108.476 139.606 89.312 1.00 0.00 H new ATOM 0 HB2 CYS A 36 106.032 139.511 88.311 1.00 0.00 H new ATOM 0 HB3 CYS A 36 105.579 139.977 89.939 1.00 0.00 H new ATOM 382 N TRP A 37 108.632 140.044 91.762 1.00 0.00 N ATOM 383 CA TRP A 37 108.838 140.360 93.159 1.00 0.00 C ATOM 384 C TRP A 37 107.826 141.390 93.657 1.00 0.00 C ATOM 385 O TRP A 37 107.540 141.441 94.852 1.00 0.00 O ATOM 386 CB TRP A 37 110.269 140.876 93.303 1.00 0.00 C ATOM 387 CG TRP A 37 110.866 140.686 94.650 1.00 0.00 C ATOM 388 CD1 TRP A 37 111.596 139.613 95.014 1.00 0.00 C ATOM 389 CD2 TRP A 37 110.799 141.554 95.814 1.00 0.00 C ATOM 390 NE1 TRP A 37 111.964 139.731 96.337 1.00 0.00 N ATOM 391 CE2 TRP A 37 111.497 140.914 96.877 1.00 0.00 C ATOM 392 CE3 TRP A 37 110.223 142.814 96.082 1.00 0.00 C ATOM 393 CZ2 TRP A 37 111.604 141.493 98.147 1.00 0.00 C ATOM 394 CZ3 TRP A 37 110.325 143.403 97.356 1.00 0.00 C ATOM 395 CH2 TRP A 37 111.016 142.745 98.389 1.00 0.00 C ATOM 0 H TRP A 37 109.374 140.402 91.160 1.00 0.00 H new ATOM 0 HA TRP A 37 108.690 139.470 93.770 1.00 0.00 H new ATOM 0 HB2 TRP A 37 110.898 140.373 92.568 1.00 0.00 H new ATOM 0 HB3 TRP A 37 110.283 141.939 93.061 1.00 0.00 H new ATOM 0 HD1 TRP A 37 111.853 138.787 94.368 1.00 0.00 H new ATOM 0 HE1 TRP A 37 112.509 139.037 96.849 1.00 0.00 H new ATOM 0 HE3 TRP A 37 109.695 143.335 95.297 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 112.135 140.980 98.935 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 109.870 144.365 97.541 1.00 0.00 H new ATOM 0 HH2 TRP A 37 111.094 143.201 99.365 1.00 0.00 H new ATOM 406 N LYS A 38 107.300 142.212 92.740 1.00 0.00 N ATOM 407 CA LYS A 38 106.503 143.375 93.063 1.00 0.00 C ATOM 408 C LYS A 38 105.042 143.204 92.681 1.00 0.00 C ATOM 409 O LYS A 38 104.171 143.505 93.495 1.00 0.00 O ATOM 410 CB LYS A 38 107.088 144.553 92.284 1.00 0.00 C ATOM 411 CG LYS A 38 106.668 145.925 92.823 1.00 0.00 C ATOM 412 CD LYS A 38 107.586 146.535 93.896 1.00 0.00 C ATOM 413 CE LYS A 38 107.552 145.865 95.277 1.00 0.00 C ATOM 414 NZ LYS A 38 106.188 145.779 95.830 1.00 0.00 N ATOM 0 H LYS A 38 107.426 142.074 91.737 1.00 0.00 H new ATOM 0 HA LYS A 38 106.533 143.535 94.141 1.00 0.00 H new ATOM 0 HB2 LYS A 38 108.176 144.484 92.303 1.00 0.00 H new ATOM 0 HB3 LYS A 38 106.781 144.474 91.241 1.00 0.00 H new ATOM 0 HG2 LYS A 38 106.608 146.620 91.986 1.00 0.00 H new ATOM 0 HG3 LYS A 38 105.664 145.839 93.238 1.00 0.00 H new ATOM 0 HD2 LYS A 38 108.611 146.507 93.526 1.00 0.00 H new ATOM 0 HD3 LYS A 38 107.320 147.585 94.018 1.00 0.00 H new ATOM 0 HE2 LYS A 38 107.974 144.863 95.201 1.00 0.00 H new ATOM 0 HE3 LYS A 38 108.185 146.426 95.965 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 106.203 146.050 96.834 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 105.560 146.422 95.307 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 105.838 144.804 95.740 1.00 0.00 H new ATOM 428 N CYS A 39 104.780 142.774 91.438 1.00 0.00 N ATOM 429 CA CYS A 39 103.423 142.801 90.904 1.00 0.00 C ATOM 430 C CYS A 39 102.688 141.483 91.162 1.00 0.00 C ATOM 431 O CYS A 39 101.463 141.442 91.079 1.00 0.00 O ATOM 432 CB CYS A 39 103.429 143.295 89.448 1.00 0.00 C ATOM 433 SG CYS A 39 103.166 142.072 88.143 1.00 0.00 S ATOM 0 H CYS A 39 105.484 142.409 90.796 1.00 0.00 H new ATOM 0 HA CYS A 39 102.826 143.535 91.446 1.00 0.00 H new ATOM 0 HB2 CYS A 39 102.659 144.060 89.351 1.00 0.00 H new ATOM 0 HB3 CYS A 39 104.387 143.782 89.263 1.00 0.00 H new ATOM 438 N GLY A 40 103.428 140.416 91.499 1.00 0.00 N ATOM 439 CA GLY A 40 102.852 139.170 91.988 1.00 0.00 C ATOM 440 C GLY A 40 102.740 138.090 90.920 1.00 0.00 C ATOM 441 O GLY A 40 102.787 136.907 91.250 1.00 0.00 O ATOM 0 H GLY A 40 104.446 140.401 91.437 1.00 0.00 H new ATOM 0 HA2 GLY A 40 103.462 138.795 92.810 1.00 0.00 H new ATOM 0 HA3 GLY A 40 101.861 139.372 92.394 1.00 0.00 H new ATOM 445 N LYS A 41 102.609 138.484 89.647 1.00 0.00 N ATOM 446 CA LYS A 41 102.572 137.542 88.537 1.00 0.00 C ATOM 447 C LYS A 41 103.914 136.829 88.423 1.00 0.00 C ATOM 448 O LYS A 41 104.888 137.211 89.064 1.00 0.00 O ATOM 449 CB LYS A 41 102.254 138.270 87.226 1.00 0.00 C ATOM 450 CG LYS A 41 100.806 138.757 87.211 1.00 0.00 C ATOM 451 CD LYS A 41 100.552 139.700 86.028 1.00 0.00 C ATOM 452 CE LYS A 41 99.130 140.273 86.042 1.00 0.00 C ATOM 453 NZ LYS A 41 98.100 139.230 85.876 1.00 0.00 N ATOM 0 H LYS A 41 102.527 139.461 89.365 1.00 0.00 H new ATOM 0 HA LYS A 41 101.788 136.808 88.725 1.00 0.00 H new ATOM 0 HB2 LYS A 41 102.928 139.117 87.103 1.00 0.00 H new ATOM 0 HB3 LYS A 41 102.426 137.601 86.383 1.00 0.00 H new ATOM 0 HG2 LYS A 41 100.132 137.902 87.150 1.00 0.00 H new ATOM 0 HG3 LYS A 41 100.583 139.272 88.145 1.00 0.00 H new ATOM 0 HD2 LYS A 41 101.272 140.518 86.056 1.00 0.00 H new ATOM 0 HD3 LYS A 41 100.716 139.162 85.094 1.00 0.00 H new ATOM 0 HE2 LYS A 41 98.963 140.798 86.982 1.00 0.00 H new ATOM 0 HE3 LYS A 41 99.030 141.008 85.244 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 97.163 139.675 85.807 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 98.291 138.689 85.009 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 98.119 138.589 86.695 1.00 0.00 H new ATOM 467 N GLU A 42 103.943 135.791 87.590 1.00 0.00 N ATOM 468 CA GLU A 42 105.121 134.958 87.367 1.00 0.00 C ATOM 469 C GLU A 42 105.368 134.632 85.893 1.00 0.00 C ATOM 470 O GLU A 42 106.373 133.996 85.580 1.00 0.00 O ATOM 471 CB GLU A 42 105.050 133.699 88.238 1.00 0.00 C ATOM 472 CG GLU A 42 103.843 132.832 87.877 1.00 0.00 C ATOM 473 CD GLU A 42 103.723 131.642 88.824 1.00 0.00 C ATOM 474 OE1 GLU A 42 103.283 131.874 89.970 1.00 0.00 O ATOM 475 OE2 GLU A 42 104.084 130.528 88.388 1.00 0.00 O ATOM 0 H GLU A 42 103.134 135.501 87.042 1.00 0.00 H new ATOM 0 HA GLU A 42 105.990 135.541 87.672 1.00 0.00 H new ATOM 0 HB2 GLU A 42 105.965 133.119 88.116 1.00 0.00 H new ATOM 0 HB3 GLU A 42 104.992 133.985 89.288 1.00 0.00 H new ATOM 0 HG2 GLU A 42 102.934 133.431 87.923 1.00 0.00 H new ATOM 0 HG3 GLU A 42 103.939 132.477 86.851 1.00 0.00 H new ATOM 482 N GLY A 43 104.509 135.103 84.976 1.00 0.00 N ATOM 483 CA GLY A 43 104.759 135.039 83.542 1.00 0.00 C ATOM 484 C GLY A 43 105.704 136.170 83.129 1.00 0.00 C ATOM 485 O GLY A 43 105.369 136.964 82.252 1.00 0.00 O ATOM 0 H GLY A 43 103.619 135.540 85.217 1.00 0.00 H new ATOM 0 HA2 GLY A 43 105.196 134.075 83.283 1.00 0.00 H new ATOM 0 HA3 GLY A 43 103.819 135.120 82.996 1.00 0.00 H new ATOM 489 N HIS A 44 106.857 136.225 83.807 1.00 0.00 N ATOM 490 CA HIS A 44 107.934 137.207 83.773 1.00 0.00 C ATOM 491 C HIS A 44 108.586 137.251 85.151 1.00 0.00 C ATOM 492 O HIS A 44 107.999 136.795 86.133 1.00 0.00 O ATOM 493 CB HIS A 44 107.487 138.620 83.383 1.00 0.00 C ATOM 494 CG HIS A 44 106.447 139.259 84.273 1.00 0.00 C ATOM 495 ND1 HIS A 44 105.098 139.264 84.004 1.00 0.00 N ATOM 496 CD2 HIS A 44 106.537 139.955 85.449 1.00 0.00 C ATOM 497 CE1 HIS A 44 104.520 139.999 84.972 1.00 0.00 C ATOM 498 NE2 HIS A 44 105.361 140.549 85.865 1.00 0.00 N ATOM 0 H HIS A 44 107.078 135.486 84.474 1.00 0.00 H new ATOM 0 HA HIS A 44 108.630 136.887 82.997 1.00 0.00 H new ATOM 0 HB2 HIS A 44 108.366 139.265 83.365 1.00 0.00 H new ATOM 0 HB3 HIS A 44 107.095 138.587 82.367 1.00 0.00 H new ATOM 0 HD1 HIS A 44 104.629 138.802 83.225 1.00 0.00 H new ATOM 0 HD2 HIS A 44 107.457 140.034 86.009 1.00 0.00 H new ATOM 0 HE1 HIS A 44 103.450 140.138 85.028 1.00 0.00 H new ATOM 506 N GLN A 45 109.784 137.839 85.214 1.00 0.00 N ATOM 507 CA GLN A 45 110.508 138.045 86.462 1.00 0.00 C ATOM 508 C GLN A 45 110.406 139.500 86.910 1.00 0.00 C ATOM 509 O GLN A 45 109.742 140.338 86.304 1.00 0.00 O ATOM 510 CB GLN A 45 111.967 137.572 86.337 1.00 0.00 C ATOM 511 CG GLN A 45 112.786 138.498 85.450 1.00 0.00 C ATOM 512 CD GLN A 45 113.999 137.816 84.822 1.00 0.00 C ATOM 513 OE1 GLN A 45 114.674 137.022 85.473 1.00 0.00 O ATOM 514 NE2 GLN A 45 114.298 138.135 83.562 1.00 0.00 N ATOM 0 H GLN A 45 110.278 138.186 84.392 1.00 0.00 H new ATOM 0 HA GLN A 45 110.044 137.436 87.238 1.00 0.00 H new ATOM 0 HB2 GLN A 45 112.420 137.523 87.327 1.00 0.00 H new ATOM 0 HB3 GLN A 45 111.988 136.562 85.926 1.00 0.00 H new ATOM 0 HG2 GLN A 45 112.148 138.890 84.658 1.00 0.00 H new ATOM 0 HG3 GLN A 45 113.122 139.351 86.040 1.00 0.00 H new ATOM 0 HE21 GLN A 45 113.715 138.798 83.052 1.00 0.00 H new ATOM 0 HE22 GLN A 45 115.110 137.716 83.109 1.00 0.00 H new ATOM 523 N MET A 46 111.100 139.787 88.002 1.00 0.00 N ATOM 524 CA MET A 46 111.065 141.060 88.700 1.00 0.00 C ATOM 525 C MET A 46 111.742 142.136 87.851 1.00 0.00 C ATOM 526 O MET A 46 111.266 143.267 87.783 1.00 0.00 O ATOM 527 CB MET A 46 111.705 140.846 90.086 1.00 0.00 C ATOM 528 CG MET A 46 113.228 140.656 90.048 1.00 0.00 C ATOM 529 SD MET A 46 113.973 140.148 91.622 1.00 0.00 S ATOM 530 CE MET A 46 113.872 141.698 92.556 1.00 0.00 C ATOM 0 H MET A 46 111.726 139.112 88.441 1.00 0.00 H new ATOM 0 HA MET A 46 110.048 141.419 88.858 1.00 0.00 H new ATOM 0 HB2 MET A 46 111.472 141.702 90.719 1.00 0.00 H new ATOM 0 HB3 MET A 46 111.252 139.972 90.553 1.00 0.00 H new ATOM 0 HG2 MET A 46 113.468 139.909 89.291 1.00 0.00 H new ATOM 0 HG3 MET A 46 113.689 141.591 89.730 1.00 0.00 H new ATOM 0 HE1 MET A 46 114.292 141.551 93.551 1.00 0.00 H new ATOM 0 HE2 MET A 46 114.434 142.474 92.036 1.00 0.00 H new ATOM 0 HE3 MET A 46 112.829 142.003 92.644 1.00 0.00 H new ATOM 540 N LYS A 47 112.826 141.753 87.166 1.00 0.00 N ATOM 541 CA LYS A 47 113.554 142.595 86.231 1.00 0.00 C ATOM 542 C LYS A 47 112.644 143.014 85.076 1.00 0.00 C ATOM 543 O LYS A 47 112.449 144.203 84.829 1.00 0.00 O ATOM 544 CB LYS A 47 114.801 141.864 85.700 1.00 0.00 C ATOM 545 CG LYS A 47 115.595 141.134 86.793 1.00 0.00 C ATOM 546 CD LYS A 47 117.042 140.860 86.362 1.00 0.00 C ATOM 547 CE LYS A 47 117.114 139.898 85.168 1.00 0.00 C ATOM 548 NZ LYS A 47 118.508 139.611 84.785 1.00 0.00 N ATOM 0 H LYS A 47 113.227 140.819 87.255 1.00 0.00 H new ATOM 0 HA LYS A 47 113.883 143.492 86.756 1.00 0.00 H new ATOM 0 HB2 LYS A 47 114.495 141.143 84.942 1.00 0.00 H new ATOM 0 HB3 LYS A 47 115.454 142.586 85.208 1.00 0.00 H new ATOM 0 HG2 LYS A 47 115.595 141.733 87.704 1.00 0.00 H new ATOM 0 HG3 LYS A 47 115.102 140.191 87.031 1.00 0.00 H new ATOM 0 HD2 LYS A 47 117.526 141.801 86.099 1.00 0.00 H new ATOM 0 HD3 LYS A 47 117.597 140.439 87.201 1.00 0.00 H new ATOM 0 HE2 LYS A 47 116.606 138.967 85.419 1.00 0.00 H new ATOM 0 HE3 LYS A 47 116.585 140.331 84.319 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 118.518 138.958 83.975 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 118.985 140.497 84.522 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 119.006 139.175 85.587 1.00 0.00 H new ATOM 562 N ASP A 48 112.093 142.006 84.394 1.00 0.00 N ATOM 563 CA ASP A 48 111.227 142.122 83.229 1.00 0.00 C ATOM 564 C ASP A 48 110.075 143.092 83.459 1.00 0.00 C ATOM 565 O ASP A 48 109.763 143.892 82.578 1.00 0.00 O ATOM 566 CB ASP A 48 110.600 140.753 82.931 1.00 0.00 C ATOM 567 CG ASP A 48 111.557 139.704 82.381 1.00 0.00 C ATOM 568 OD1 ASP A 48 112.732 140.045 82.124 1.00 0.00 O ATOM 569 OD2 ASP A 48 111.101 138.544 82.289 1.00 0.00 O ATOM 0 H ASP A 48 112.252 141.034 84.659 1.00 0.00 H new ATOM 0 HA ASP A 48 111.845 142.485 82.408 1.00 0.00 H new ATOM 0 HB2 ASP A 48 110.154 140.369 83.848 1.00 0.00 H new ATOM 0 HB3 ASP A 48 109.789 140.891 82.216 1.00 0.00 H new ATOM 574 N CYS A 49 109.416 142.982 84.619 1.00 0.00 N ATOM 575 CA CYS A 49 108.174 143.684 84.856 1.00 0.00 C ATOM 576 C CYS A 49 108.331 145.197 84.732 1.00 0.00 C ATOM 577 O CYS A 49 109.269 145.783 85.270 1.00 0.00 O ATOM 578 CB CYS A 49 107.577 143.350 86.211 1.00 0.00 C ATOM 579 SG CYS A 49 105.833 143.880 86.323 1.00 0.00 S ATOM 0 H CYS A 49 109.733 142.410 85.402 1.00 0.00 H new ATOM 0 HA CYS A 49 107.492 143.341 84.078 1.00 0.00 H new ATOM 0 HB2 CYS A 49 107.644 142.276 86.384 1.00 0.00 H new ATOM 0 HB3 CYS A 49 108.157 143.836 86.995 1.00 0.00 H new ATOM 584 N THR A 50 107.360 145.821 84.069 1.00 0.00 N ATOM 585 CA THR A 50 107.196 147.264 84.015 1.00 0.00 C ATOM 586 C THR A 50 106.417 147.695 85.262 1.00 0.00 C ATOM 587 O THR A 50 105.293 148.184 85.160 1.00 0.00 O ATOM 588 CB THR A 50 106.481 147.647 82.710 1.00 0.00 C ATOM 589 OG1 THR A 50 105.248 146.964 82.616 1.00 0.00 O ATOM 590 CG2 THR A 50 107.339 147.306 81.487 1.00 0.00 C ATOM 0 H THR A 50 106.647 145.318 83.541 1.00 0.00 H new ATOM 0 HA THR A 50 108.156 147.780 84.013 1.00 0.00 H new ATOM 0 HB THR A 50 106.309 148.723 82.727 1.00 0.00 H new ATOM 0 HG1 THR A 50 104.682 147.204 83.379 1.00 0.00 H new ATOM 0 HG21 THR A 50 106.807 147.588 80.579 1.00 0.00 H new ATOM 0 HG22 THR A 50 108.281 147.852 81.540 1.00 0.00 H new ATOM 0 HG23 THR A 50 107.541 146.235 81.471 1.00 0.00 H new ATOM 598 N GLU A 51 107.015 147.468 86.438 1.00 0.00 N ATOM 599 CA GLU A 51 106.451 147.768 87.742 1.00 0.00 C ATOM 600 C GLU A 51 106.946 149.117 88.277 1.00 0.00 C ATOM 601 O GLU A 51 106.218 149.781 89.013 1.00 0.00 O ATOM 602 CB GLU A 51 106.710 146.585 88.690 1.00 0.00 C ATOM 603 CG GLU A 51 108.164 146.101 88.866 1.00 0.00 C ATOM 604 CD GLU A 51 109.077 147.062 89.622 1.00 0.00 C ATOM 605 OE1 GLU A 51 108.586 147.691 90.583 1.00 0.00 O ATOM 606 OE2 GLU A 51 110.263 147.136 89.233 1.00 0.00 O ATOM 0 H GLU A 51 107.944 147.052 86.500 1.00 0.00 H new ATOM 0 HA GLU A 51 105.371 147.886 87.659 1.00 0.00 H new ATOM 0 HB2 GLU A 51 106.327 146.856 89.674 1.00 0.00 H new ATOM 0 HB3 GLU A 51 106.117 145.740 88.339 1.00 0.00 H new ATOM 0 HG2 GLU A 51 108.152 145.146 89.391 1.00 0.00 H new ATOM 0 HG3 GLU A 51 108.592 145.917 87.880 1.00 0.00 H new ATOM 613 N ARG A 52 108.154 149.542 87.884 1.00 0.00 N ATOM 614 CA ARG A 52 108.784 150.788 88.304 1.00 0.00 C ATOM 615 C ARG A 52 108.250 152.000 87.527 1.00 0.00 C ATOM 616 O ARG A 52 109.023 152.791 86.990 1.00 0.00 O ATOM 617 CB ARG A 52 110.306 150.624 88.173 1.00 0.00 C ATOM 618 CG ARG A 52 110.798 150.401 86.728 1.00 0.00 C ATOM 619 CD ARG A 52 112.121 149.631 86.696 1.00 0.00 C ATOM 620 NE ARG A 52 111.928 148.260 87.189 1.00 0.00 N ATOM 621 CZ ARG A 52 111.975 147.112 86.491 1.00 0.00 C ATOM 622 NH1 ARG A 52 112.352 147.065 85.207 1.00 0.00 N ATOM 623 NH2 ARG A 52 111.623 145.982 87.112 1.00 0.00 N ATOM 0 H ARG A 52 108.735 149.004 87.242 1.00 0.00 H new ATOM 0 HA ARG A 52 108.534 150.992 89.345 1.00 0.00 H new ATOM 0 HB2 ARG A 52 110.792 151.512 88.577 1.00 0.00 H new ATOM 0 HB3 ARG A 52 110.623 149.781 88.787 1.00 0.00 H new ATOM 0 HG2 ARG A 52 110.043 149.851 86.167 1.00 0.00 H new ATOM 0 HG3 ARG A 52 110.925 151.364 86.233 1.00 0.00 H new ATOM 0 HD2 ARG A 52 112.510 149.607 85.678 1.00 0.00 H new ATOM 0 HD3 ARG A 52 112.862 150.144 87.309 1.00 0.00 H new ATOM 0 HE ARG A 52 111.734 148.168 88.186 1.00 0.00 H new ATOM 0 HH11 ARG A 52 112.618 147.922 84.722 1.00 0.00 H new ATOM 0 HH12 ARG A 52 112.374 146.172 84.714 1.00 0.00 H new ATOM 0 HH21 ARG A 52 111.329 146.007 88.088 1.00 0.00 H new ATOM 0 HH22 ARG A 52 111.648 145.095 86.609 1.00 0.00 H new ATOM 637 N GLN A 53 106.924 152.149 87.470 1.00 0.00 N ATOM 638 CA GLN A 53 106.254 153.178 86.700 1.00 0.00 C ATOM 639 C GLN A 53 106.187 154.491 87.480 1.00 0.00 C ATOM 640 O GLN A 53 106.464 155.538 86.855 1.00 0.00 O ATOM 641 CB GLN A 53 104.868 152.673 86.323 1.00 0.00 C ATOM 642 CG GLN A 53 104.966 151.304 85.643 1.00 0.00 C ATOM 643 CD GLN A 53 105.960 151.258 84.482 1.00 0.00 C ATOM 644 OE1 GLN A 53 107.025 150.654 84.593 1.00 0.00 O ATOM 645 NE2 GLN A 53 105.617 151.899 83.364 1.00 0.00 N ATOM 646 OXT GLN A 53 105.850 154.428 88.683 1.00 0.00 O ATOM 0 H GLN A 53 106.279 151.539 87.973 1.00 0.00 H new ATOM 0 HA GLN A 53 106.817 153.387 85.791 1.00 0.00 H new ATOM 0 HB2 GLN A 53 104.246 152.600 87.215 1.00 0.00 H new ATOM 0 HB3 GLN A 53 104.384 153.385 85.654 1.00 0.00 H new ATOM 0 HG2 GLN A 53 105.255 150.560 86.386 1.00 0.00 H new ATOM 0 HG3 GLN A 53 103.980 151.021 85.275 1.00 0.00 H new ATOM 0 HE21 GLN A 53 104.724 152.389 83.311 1.00 0.00 H new ATOM 0 HE22 GLN A 53 106.248 151.899 82.562 1.00 0.00 H new TER 655 GLN A 53 HETATM 656 ZN ZN A 54 108.455 134.556 102.722 1.00 0.00 ZN HETATM 657 ZN ZN A 55 105.208 142.013 87.258 1.00 0.00 ZN