USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=8 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= -0.291 K(o=-0.29,f=-2) USER MOD Single : A 14 LYS NZ :NH3+ -123:sc= 0.881 (180deg=0.0811) USER MOD Single : A 17 ASN : amide:sc= -3.13 K(o=-3.1,f=-6.5!) USER MOD Single : A 20 LYS NZ :NH3+ -173:sc= 0.509 (180deg=0.434) USER MOD Single : A 24 THR OG1 : rot 180:sc= 0.00112 USER MOD Single : A 27 ASN : amide:sc= -0.195 K(o=-0.2,f=-1) USER MOD Single : A 33 LYS NZ :NH3+ -179:sc= 0.609 (180deg=0.608) USER MOD Single : A 34 LYS NZ :NH3+ -174:sc= 0 (180deg=-0.0236) USER MOD Single : A 38 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 41 LYS NZ :NH3+ 172:sc= 1.19 (180deg=0.966) USER MOD Single : A 45 GLN : amide:sc= 1.15 K(o=1.2,f=-0.062) USER MOD Single : A 46 MET CE :methyl -122:sc= 0 (180deg=-0.0011) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 180:sc= -0.121 USER MOD Single : A 53 GLN : amide:sc= 0.37 K(o=0.37,f=-4.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 12 96.612 140.780 104.046 1.00 0.00 N ATOM 2 CA ASN A 12 97.486 141.267 105.135 1.00 0.00 C ATOM 3 C ASN A 12 98.924 141.442 104.648 1.00 0.00 C ATOM 4 O ASN A 12 99.189 141.267 103.460 1.00 0.00 O ATOM 5 CB ASN A 12 97.378 140.427 106.417 1.00 0.00 C ATOM 6 CG ASN A 12 97.856 139.021 106.147 1.00 0.00 C ATOM 7 OD1 ASN A 12 98.988 138.658 106.452 1.00 0.00 O ATOM 8 ND2 ASN A 12 96.993 138.260 105.489 1.00 0.00 N ATOM 0 HA ASN A 12 97.123 142.254 105.421 1.00 0.00 H new ATOM 0 HB2 ASN A 12 97.975 140.878 107.210 1.00 0.00 H new ATOM 0 HB3 ASN A 12 96.345 140.410 106.766 1.00 0.00 H new ATOM 0 HD21 ASN A 12 97.257 137.316 105.208 1.00 0.00 H new ATOM 0 HD22 ASN A 12 96.065 138.619 105.264 1.00 0.00 H new ATOM 17 N VAL A 13 99.828 141.805 105.569 1.00 0.00 N ATOM 18 CA VAL A 13 101.281 141.821 105.368 1.00 0.00 C ATOM 19 C VAL A 13 101.699 140.643 104.499 1.00 0.00 C ATOM 20 O VAL A 13 101.245 139.526 104.725 1.00 0.00 O ATOM 21 CB VAL A 13 102.057 141.764 106.712 1.00 0.00 C ATOM 22 CG1 VAL A 13 101.327 140.942 107.776 1.00 0.00 C ATOM 23 CG2 VAL A 13 103.468 141.137 106.602 1.00 0.00 C ATOM 0 H VAL A 13 99.557 142.105 106.505 1.00 0.00 H new ATOM 0 HA VAL A 13 101.528 142.761 104.874 1.00 0.00 H new ATOM 0 HB VAL A 13 102.133 142.815 106.992 1.00 0.00 H new ATOM 0 HG11 VAL A 13 101.913 140.935 108.695 1.00 0.00 H new ATOM 0 HG12 VAL A 13 100.350 141.385 107.971 1.00 0.00 H new ATOM 0 HG13 VAL A 13 101.197 139.920 107.420 1.00 0.00 H new ATOM 0 HG21 VAL A 13 103.943 141.135 107.583 1.00 0.00 H new ATOM 0 HG22 VAL A 13 103.384 140.113 106.237 1.00 0.00 H new ATOM 0 HG23 VAL A 13 104.072 141.721 105.908 1.00 0.00 H new ATOM 33 N LYS A 14 102.571 140.898 103.523 1.00 0.00 N ATOM 34 CA LYS A 14 103.215 139.835 102.786 1.00 0.00 C ATOM 35 C LYS A 14 104.666 140.149 102.500 1.00 0.00 C ATOM 36 O LYS A 14 105.178 141.251 102.687 1.00 0.00 O ATOM 37 CB LYS A 14 102.453 139.392 101.521 1.00 0.00 C ATOM 38 CG LYS A 14 102.869 140.046 100.207 1.00 0.00 C ATOM 39 CD LYS A 14 102.832 141.583 100.205 1.00 0.00 C ATOM 40 CE LYS A 14 103.547 142.158 98.974 1.00 0.00 C ATOM 41 NZ LYS A 14 104.998 141.881 98.995 1.00 0.00 N ATOM 0 H LYS A 14 102.841 141.837 103.231 1.00 0.00 H new ATOM 0 HA LYS A 14 103.189 138.968 103.446 1.00 0.00 H new ATOM 0 HB2 LYS A 14 102.567 138.313 101.415 1.00 0.00 H new ATOM 0 HB3 LYS A 14 101.392 139.587 101.677 1.00 0.00 H new ATOM 0 HG2 LYS A 14 103.880 139.722 99.962 1.00 0.00 H new ATOM 0 HG3 LYS A 14 102.216 139.681 99.414 1.00 0.00 H new ATOM 0 HD2 LYS A 14 101.797 141.924 100.219 1.00 0.00 H new ATOM 0 HD3 LYS A 14 103.304 141.961 101.112 1.00 0.00 H new ATOM 0 HE2 LYS A 14 103.110 141.733 98.070 1.00 0.00 H new ATOM 0 HE3 LYS A 14 103.384 143.235 98.931 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 105.523 142.777 98.939 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 105.245 141.390 99.878 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 105.249 141.281 98.183 1.00 0.00 H new ATOM 55 N CYS A 15 105.292 139.077 102.049 1.00 0.00 N ATOM 56 CA CYS A 15 106.692 138.923 101.805 1.00 0.00 C ATOM 57 C CYS A 15 106.968 139.246 100.335 1.00 0.00 C ATOM 58 O CYS A 15 106.114 139.097 99.467 1.00 0.00 O ATOM 59 CB CYS A 15 107.011 137.492 102.252 1.00 0.00 C ATOM 60 SG CYS A 15 108.681 136.917 101.980 1.00 0.00 S ATOM 0 H CYS A 15 104.777 138.224 101.829 1.00 0.00 H new ATOM 0 HA CYS A 15 107.344 139.601 102.355 1.00 0.00 H new ATOM 0 HB2 CYS A 15 106.793 137.412 103.317 1.00 0.00 H new ATOM 0 HB3 CYS A 15 106.330 136.815 101.736 1.00 0.00 H new ATOM 65 N PHE A 16 108.156 139.768 100.062 1.00 0.00 N ATOM 66 CA PHE A 16 108.575 140.191 98.732 1.00 0.00 C ATOM 67 C PHE A 16 109.434 139.096 98.100 1.00 0.00 C ATOM 68 O PHE A 16 109.340 138.805 96.910 1.00 0.00 O ATOM 69 CB PHE A 16 109.315 141.516 98.875 1.00 0.00 C ATOM 70 CG PHE A 16 108.411 142.655 99.307 1.00 0.00 C ATOM 71 CD1 PHE A 16 108.093 142.832 100.669 1.00 0.00 C ATOM 72 CD2 PHE A 16 107.857 143.521 98.346 1.00 0.00 C ATOM 73 CE1 PHE A 16 107.194 143.839 101.058 1.00 0.00 C ATOM 74 CE2 PHE A 16 106.970 144.538 98.737 1.00 0.00 C ATOM 75 CZ PHE A 16 106.633 144.693 100.093 1.00 0.00 C ATOM 0 H PHE A 16 108.871 139.912 100.775 1.00 0.00 H new ATOM 0 HA PHE A 16 107.724 140.345 98.068 1.00 0.00 H new ATOM 0 HB2 PHE A 16 110.118 141.401 99.603 1.00 0.00 H new ATOM 0 HB3 PHE A 16 109.781 141.770 97.923 1.00 0.00 H new ATOM 0 HD1 PHE A 16 108.541 142.192 101.415 1.00 0.00 H new ATOM 0 HD2 PHE A 16 108.115 143.403 97.304 1.00 0.00 H new ATOM 0 HE1 PHE A 16 106.934 143.957 102.100 1.00 0.00 H new ATOM 0 HE2 PHE A 16 106.547 145.200 97.996 1.00 0.00 H new ATOM 0 HZ PHE A 16 105.943 145.468 100.393 1.00 0.00 H new ATOM 85 N ASN A 17 110.229 138.463 98.959 1.00 0.00 N ATOM 86 CA ASN A 17 111.005 137.261 98.723 1.00 0.00 C ATOM 87 C ASN A 17 110.112 136.125 98.180 1.00 0.00 C ATOM 88 O ASN A 17 110.518 135.444 97.243 1.00 0.00 O ATOM 89 CB ASN A 17 111.705 136.948 100.060 1.00 0.00 C ATOM 90 CG ASN A 17 112.419 135.614 100.141 1.00 0.00 C ATOM 91 OD1 ASN A 17 113.635 135.542 100.285 1.00 0.00 O ATOM 92 ND2 ASN A 17 111.634 134.549 100.140 1.00 0.00 N ATOM 0 H ASN A 17 110.353 138.809 99.911 1.00 0.00 H new ATOM 0 HA ASN A 17 111.760 137.387 97.947 1.00 0.00 H new ATOM 0 HB2 ASN A 17 112.429 137.738 100.262 1.00 0.00 H new ATOM 0 HB3 ASN A 17 110.960 136.988 100.855 1.00 0.00 H new ATOM 0 HD21 ASN A 17 112.035 133.619 100.263 1.00 0.00 H new ATOM 0 HD22 ASN A 17 110.627 134.658 100.017 1.00 0.00 H new ATOM 99 N CYS A 18 108.920 135.909 98.767 1.00 0.00 N ATOM 100 CA CYS A 18 107.981 134.839 98.403 1.00 0.00 C ATOM 101 C CYS A 18 106.503 135.297 98.321 1.00 0.00 C ATOM 102 O CYS A 18 105.759 134.777 97.493 1.00 0.00 O ATOM 103 CB CYS A 18 108.128 133.621 99.328 1.00 0.00 C ATOM 104 SG CYS A 18 107.340 133.671 100.957 1.00 0.00 S ATOM 0 H CYS A 18 108.577 136.493 99.530 1.00 0.00 H new ATOM 0 HA CYS A 18 108.259 134.546 97.391 1.00 0.00 H new ATOM 0 HB2 CYS A 18 107.737 132.753 98.797 1.00 0.00 H new ATOM 0 HB3 CYS A 18 109.193 133.448 99.481 1.00 0.00 H new ATOM 109 N GLY A 19 106.062 136.226 99.187 1.00 0.00 N ATOM 110 CA GLY A 19 104.665 136.633 99.406 1.00 0.00 C ATOM 111 C GLY A 19 103.738 135.466 99.712 1.00 0.00 C ATOM 112 O GLY A 19 102.822 135.165 98.951 1.00 0.00 O ATOM 0 H GLY A 19 106.708 136.741 99.786 1.00 0.00 H new ATOM 0 HA2 GLY A 19 104.626 137.344 100.231 1.00 0.00 H new ATOM 0 HA3 GLY A 19 104.302 137.153 98.519 1.00 0.00 H new ATOM 116 N LYS A 20 103.969 134.864 100.882 1.00 0.00 N ATOM 117 CA LYS A 20 103.097 133.866 101.513 1.00 0.00 C ATOM 118 C LYS A 20 102.071 134.374 102.515 1.00 0.00 C ATOM 119 O LYS A 20 101.287 133.622 103.093 1.00 0.00 O ATOM 120 CB LYS A 20 104.003 132.927 102.286 1.00 0.00 C ATOM 121 CG LYS A 20 104.402 131.733 101.446 1.00 0.00 C ATOM 122 CD LYS A 20 103.964 130.413 102.087 1.00 0.00 C ATOM 123 CE LYS A 20 102.504 130.049 101.777 1.00 0.00 C ATOM 124 NZ LYS A 20 101.537 130.831 102.568 1.00 0.00 N ATOM 0 H LYS A 20 104.800 135.065 101.438 1.00 0.00 H new ATOM 0 HA LYS A 20 102.524 133.429 100.695 1.00 0.00 H new ATOM 0 HB2 LYS A 20 104.896 133.463 102.608 1.00 0.00 H new ATOM 0 HB3 LYS A 20 103.493 132.586 103.187 1.00 0.00 H new ATOM 0 HG2 LYS A 20 103.957 131.821 100.455 1.00 0.00 H new ATOM 0 HG3 LYS A 20 105.484 131.730 101.310 1.00 0.00 H new ATOM 0 HD2 LYS A 20 104.615 129.612 101.736 1.00 0.00 H new ATOM 0 HD3 LYS A 20 104.094 130.479 103.167 1.00 0.00 H new ATOM 0 HE2 LYS A 20 102.312 130.210 100.716 1.00 0.00 H new ATOM 0 HE3 LYS A 20 102.350 128.988 101.971 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 100.578 130.463 102.406 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 101.771 130.753 103.578 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 101.578 131.829 102.279 1.00 0.00 H new ATOM 138 N GLU A 21 102.166 135.663 102.700 1.00 0.00 N ATOM 139 CA GLU A 21 101.548 136.511 103.694 1.00 0.00 C ATOM 140 C GLU A 21 102.032 136.166 105.104 1.00 0.00 C ATOM 141 O GLU A 21 102.683 135.149 105.349 1.00 0.00 O ATOM 142 CB GLU A 21 100.022 136.510 103.611 1.00 0.00 C ATOM 143 CG GLU A 21 99.554 137.229 102.354 1.00 0.00 C ATOM 144 CD GLU A 21 98.039 137.386 102.332 1.00 0.00 C ATOM 145 OE1 GLU A 21 97.366 136.381 102.021 1.00 0.00 O ATOM 146 OE2 GLU A 21 97.577 138.506 102.651 1.00 0.00 O ATOM 0 H GLU A 21 102.754 136.218 102.078 1.00 0.00 H new ATOM 0 HA GLU A 21 101.867 137.529 103.469 1.00 0.00 H new ATOM 0 HB2 GLU A 21 99.653 135.484 103.609 1.00 0.00 H new ATOM 0 HB3 GLU A 21 99.604 136.997 104.492 1.00 0.00 H new ATOM 0 HG2 GLU A 21 100.023 138.211 102.299 1.00 0.00 H new ATOM 0 HG3 GLU A 21 99.876 136.672 101.474 1.00 0.00 H new ATOM 153 N GLY A 22 101.705 137.068 106.026 1.00 0.00 N ATOM 154 CA GLY A 22 101.944 136.960 107.456 1.00 0.00 C ATOM 155 C GLY A 22 103.417 137.084 107.825 1.00 0.00 C ATOM 156 O GLY A 22 103.787 136.795 108.961 1.00 0.00 O ATOM 0 H GLY A 22 101.240 137.941 105.778 1.00 0.00 H new ATOM 0 HA2 GLY A 22 101.379 137.736 107.973 1.00 0.00 H new ATOM 0 HA3 GLY A 22 101.566 136.001 107.810 1.00 0.00 H new ATOM 160 N HIS A 23 104.248 137.526 106.878 1.00 0.00 N ATOM 161 CA HIS A 23 105.654 137.809 107.124 1.00 0.00 C ATOM 162 C HIS A 23 106.245 138.635 105.995 1.00 0.00 C ATOM 163 O HIS A 23 105.598 138.858 104.977 1.00 0.00 O ATOM 164 CB HIS A 23 106.457 136.524 107.387 1.00 0.00 C ATOM 165 CG HIS A 23 106.703 135.609 106.228 1.00 0.00 C ATOM 166 ND1 HIS A 23 105.809 134.683 105.737 1.00 0.00 N ATOM 167 CD2 HIS A 23 107.762 135.521 105.380 1.00 0.00 C ATOM 168 CE1 HIS A 23 106.437 134.069 104.719 1.00 0.00 C ATOM 169 NE2 HIS A 23 107.548 134.689 104.289 1.00 0.00 N ATOM 0 H HIS A 23 103.957 137.697 105.915 1.00 0.00 H new ATOM 0 HA HIS A 23 105.721 138.405 108.034 1.00 0.00 H new ATOM 0 HB2 HIS A 23 107.424 136.811 107.799 1.00 0.00 H new ATOM 0 HB3 HIS A 23 105.938 135.956 108.159 1.00 0.00 H new ATOM 0 HD1 HIS A 23 104.864 134.501 106.076 1.00 0.00 H new ATOM 0 HD2 HIS A 23 108.689 136.052 105.541 1.00 0.00 H new ATOM 0 HE1 HIS A 23 106.076 133.150 104.282 1.00 0.00 H new ATOM 177 N THR A 24 107.481 139.081 106.212 1.00 0.00 N ATOM 178 CA THR A 24 108.254 139.920 105.309 1.00 0.00 C ATOM 179 C THR A 24 109.441 139.163 104.722 1.00 0.00 C ATOM 180 O THR A 24 109.825 138.102 105.206 1.00 0.00 O ATOM 181 CB THR A 24 108.792 141.131 106.083 1.00 0.00 C ATOM 182 OG1 THR A 24 109.652 140.685 107.113 1.00 0.00 O ATOM 183 CG2 THR A 24 107.667 141.967 106.686 1.00 0.00 C ATOM 0 H THR A 24 107.992 138.854 107.065 1.00 0.00 H new ATOM 0 HA THR A 24 107.598 140.232 104.496 1.00 0.00 H new ATOM 0 HB THR A 24 109.336 141.762 105.381 1.00 0.00 H new ATOM 0 HG1 THR A 24 109.998 141.457 107.608 1.00 0.00 H new ATOM 0 HG21 THR A 24 108.092 142.814 107.225 1.00 0.00 H new ATOM 0 HG22 THR A 24 107.018 142.332 105.890 1.00 0.00 H new ATOM 0 HG23 THR A 24 107.086 141.353 107.374 1.00 0.00 H new ATOM 191 N ALA A 25 110.073 139.769 103.714 1.00 0.00 N ATOM 192 CA ALA A 25 111.344 139.311 103.170 1.00 0.00 C ATOM 193 C ALA A 25 112.439 139.236 104.238 1.00 0.00 C ATOM 194 O ALA A 25 113.393 138.480 104.065 1.00 0.00 O ATOM 195 CB ALA A 25 111.776 140.242 102.037 1.00 0.00 C ATOM 0 H ALA A 25 109.708 140.601 103.250 1.00 0.00 H new ATOM 0 HA ALA A 25 111.200 138.300 102.789 1.00 0.00 H new ATOM 0 HB1 ALA A 25 112.727 139.901 101.628 1.00 0.00 H new ATOM 0 HB2 ALA A 25 111.020 140.234 101.252 1.00 0.00 H new ATOM 0 HB3 ALA A 25 111.889 141.255 102.422 1.00 0.00 H new ATOM 201 N ARG A 26 112.310 140.005 105.331 1.00 0.00 N ATOM 202 CA ARG A 26 113.283 139.987 106.417 1.00 0.00 C ATOM 203 C ARG A 26 113.192 138.664 107.171 1.00 0.00 C ATOM 204 O ARG A 26 114.200 138.022 107.457 1.00 0.00 O ATOM 205 CB ARG A 26 113.038 141.155 107.383 1.00 0.00 C ATOM 206 CG ARG A 26 112.879 142.477 106.626 1.00 0.00 C ATOM 207 CD ARG A 26 113.007 143.687 107.556 1.00 0.00 C ATOM 208 NE ARG A 26 114.365 143.806 108.107 1.00 0.00 N ATOM 209 CZ ARG A 26 114.756 144.735 108.995 1.00 0.00 C ATOM 210 NH1 ARG A 26 113.892 145.656 109.447 1.00 0.00 N ATOM 211 NH2 ARG A 26 116.021 144.740 109.434 1.00 0.00 N ATOM 0 H ARG A 26 111.533 140.649 105.479 1.00 0.00 H new ATOM 0 HA ARG A 26 114.281 140.093 105.991 1.00 0.00 H new ATOM 0 HB2 ARG A 26 112.142 140.961 107.973 1.00 0.00 H new ATOM 0 HB3 ARG A 26 113.870 141.232 108.083 1.00 0.00 H new ATOM 0 HG2 ARG A 26 113.634 142.540 105.843 1.00 0.00 H new ATOM 0 HG3 ARG A 26 111.907 142.499 106.134 1.00 0.00 H new ATOM 0 HD2 ARG A 26 112.755 144.595 107.009 1.00 0.00 H new ATOM 0 HD3 ARG A 26 112.290 143.597 108.372 1.00 0.00 H new ATOM 0 HE ARG A 26 115.063 143.132 107.791 1.00 0.00 H new ATOM 0 HH11 ARG A 26 112.927 145.656 109.117 1.00 0.00 H new ATOM 0 HH12 ARG A 26 114.200 146.357 110.121 1.00 0.00 H new ATOM 0 HH21 ARG A 26 116.682 144.041 109.094 1.00 0.00 H new ATOM 0 HH22 ARG A 26 116.324 145.443 110.108 1.00 0.00 H new ATOM 225 N ASN A 27 111.955 138.284 107.490 1.00 0.00 N ATOM 226 CA ASN A 27 111.625 137.102 108.274 1.00 0.00 C ATOM 227 C ASN A 27 111.857 135.824 107.466 1.00 0.00 C ATOM 228 O ASN A 27 112.261 134.801 108.017 1.00 0.00 O ATOM 229 CB ASN A 27 110.151 137.168 108.689 1.00 0.00 C ATOM 230 CG ASN A 27 109.768 138.398 109.514 1.00 0.00 C ATOM 231 OD1 ASN A 27 110.609 139.219 109.872 1.00 0.00 O ATOM 232 ND2 ASN A 27 108.474 138.531 109.811 1.00 0.00 N ATOM 0 H ASN A 27 111.131 138.810 107.199 1.00 0.00 H new ATOM 0 HA ASN A 27 112.269 137.081 109.153 1.00 0.00 H new ATOM 0 HB2 ASN A 27 109.534 137.145 107.790 1.00 0.00 H new ATOM 0 HB3 ASN A 27 109.910 136.274 109.264 1.00 0.00 H new ATOM 0 HD21 ASN A 27 108.155 139.335 110.352 1.00 0.00 H new ATOM 0 HD22 ASN A 27 107.804 137.829 109.497 1.00 0.00 H new ATOM 239 N CYS A 28 111.546 135.883 106.168 1.00 0.00 N ATOM 240 CA CYS A 28 111.489 134.742 105.273 1.00 0.00 C ATOM 241 C CYS A 28 112.815 133.991 105.161 1.00 0.00 C ATOM 242 O CYS A 28 113.891 134.585 105.147 1.00 0.00 O ATOM 243 CB CYS A 28 111.035 135.204 103.893 1.00 0.00 C ATOM 244 SG CYS A 28 110.492 133.878 102.808 1.00 0.00 S ATOM 0 H CYS A 28 111.320 136.762 105.703 1.00 0.00 H new ATOM 0 HA CYS A 28 110.773 134.039 105.698 1.00 0.00 H new ATOM 0 HB2 CYS A 28 110.219 135.917 104.012 1.00 0.00 H new ATOM 0 HB3 CYS A 28 111.856 135.737 103.413 1.00 0.00 H new ATOM 249 N ARG A 29 112.685 132.669 105.033 1.00 0.00 N ATOM 250 CA ARG A 29 113.751 131.725 104.726 1.00 0.00 C ATOM 251 C ARG A 29 113.253 130.697 103.702 1.00 0.00 C ATOM 252 O ARG A 29 113.486 129.498 103.831 1.00 0.00 O ATOM 253 CB ARG A 29 114.345 131.129 106.002 1.00 0.00 C ATOM 254 CG ARG A 29 113.234 130.534 106.852 1.00 0.00 C ATOM 255 CD ARG A 29 113.772 129.835 108.104 1.00 0.00 C ATOM 256 NE ARG A 29 114.440 130.786 109.004 1.00 0.00 N ATOM 257 CZ ARG A 29 115.069 130.457 110.144 1.00 0.00 C ATOM 258 NH1 ARG A 29 115.128 129.180 110.548 1.00 0.00 N ATOM 259 NH2 ARG A 29 115.642 131.415 110.884 1.00 0.00 N ATOM 0 H ARG A 29 111.783 132.208 105.148 1.00 0.00 H new ATOM 0 HA ARG A 29 114.587 132.241 104.253 1.00 0.00 H new ATOM 0 HB2 ARG A 29 115.076 130.360 105.750 1.00 0.00 H new ATOM 0 HB3 ARG A 29 114.873 131.899 106.564 1.00 0.00 H new ATOM 0 HG2 ARG A 29 112.543 131.324 107.148 1.00 0.00 H new ATOM 0 HG3 ARG A 29 112.666 129.820 106.256 1.00 0.00 H new ATOM 0 HD2 ARG A 29 112.952 129.348 108.631 1.00 0.00 H new ATOM 0 HD3 ARG A 29 114.473 129.053 107.813 1.00 0.00 H new ATOM 0 HE ARG A 29 114.425 131.772 108.743 1.00 0.00 H new ATOM 0 HH11 ARG A 29 114.693 128.447 109.988 1.00 0.00 H new ATOM 0 HH12 ARG A 29 115.608 128.941 111.416 1.00 0.00 H new ATOM 0 HH21 ARG A 29 115.599 132.388 110.581 1.00 0.00 H new ATOM 0 HH22 ARG A 29 116.121 131.172 111.751 1.00 0.00 H new ATOM 273 N ALA A 30 112.582 131.215 102.665 1.00 0.00 N ATOM 274 CA ALA A 30 112.090 130.480 101.497 1.00 0.00 C ATOM 275 C ALA A 30 112.787 130.929 100.209 1.00 0.00 C ATOM 276 O ALA A 30 112.227 130.705 99.138 1.00 0.00 O ATOM 277 CB ALA A 30 110.579 130.728 101.329 1.00 0.00 C ATOM 0 H ALA A 30 112.357 132.209 102.618 1.00 0.00 H new ATOM 0 HA ALA A 30 112.300 129.424 101.666 1.00 0.00 H new ATOM 0 HB1 ALA A 30 110.215 130.180 100.460 1.00 0.00 H new ATOM 0 HB2 ALA A 30 110.053 130.386 102.220 1.00 0.00 H new ATOM 0 HB3 ALA A 30 110.399 131.794 101.188 1.00 0.00 H new ATOM 283 N PRO A 31 114.015 131.474 100.311 1.00 0.00 N ATOM 284 CA PRO A 31 114.761 132.168 99.266 1.00 0.00 C ATOM 285 C PRO A 31 113.962 133.045 98.292 1.00 0.00 C ATOM 286 O PRO A 31 112.737 133.025 98.255 1.00 0.00 O ATOM 287 CB PRO A 31 115.670 131.108 98.669 1.00 0.00 C ATOM 288 CG PRO A 31 116.140 130.429 99.966 1.00 0.00 C ATOM 289 CD PRO A 31 115.015 130.668 100.992 1.00 0.00 C ATOM 0 HA PRO A 31 115.348 132.984 99.688 1.00 0.00 H new ATOM 0 HB2 PRO A 31 115.140 130.425 98.005 1.00 0.00 H new ATOM 0 HB3 PRO A 31 116.493 131.535 98.096 1.00 0.00 H new ATOM 0 HG2 PRO A 31 116.309 129.363 99.811 1.00 0.00 H new ATOM 0 HG3 PRO A 31 117.082 130.854 100.312 1.00 0.00 H new ATOM 0 HD2 PRO A 31 114.590 129.724 101.331 1.00 0.00 H new ATOM 0 HD3 PRO A 31 115.395 131.182 101.875 1.00 0.00 H new ATOM 297 N ARG A 32 114.645 133.844 97.468 1.00 0.00 N ATOM 298 CA ARG A 32 113.933 134.858 96.712 1.00 0.00 C ATOM 299 C ARG A 32 113.445 134.272 95.391 1.00 0.00 C ATOM 300 O ARG A 32 113.954 133.268 94.894 1.00 0.00 O ATOM 301 CB ARG A 32 114.825 136.071 96.420 1.00 0.00 C ATOM 302 CG ARG A 32 115.316 136.852 97.648 1.00 0.00 C ATOM 303 CD ARG A 32 116.464 136.180 98.414 1.00 0.00 C ATOM 304 NE ARG A 32 117.230 137.154 99.209 1.00 0.00 N ATOM 305 CZ ARG A 32 116.877 137.670 100.400 1.00 0.00 C ATOM 306 NH1 ARG A 32 115.734 137.315 101.002 1.00 0.00 N ATOM 307 NH2 ARG A 32 117.683 138.558 100.997 1.00 0.00 N ATOM 0 H ARG A 32 115.653 133.808 97.315 1.00 0.00 H new ATOM 0 HA ARG A 32 113.086 135.187 97.315 1.00 0.00 H new ATOM 0 HB2 ARG A 32 115.695 135.731 95.858 1.00 0.00 H new ATOM 0 HB3 ARG A 32 114.275 136.755 95.774 1.00 0.00 H new ATOM 0 HG2 ARG A 32 115.641 137.842 97.327 1.00 0.00 H new ATOM 0 HG3 ARG A 32 114.478 136.997 98.329 1.00 0.00 H new ATOM 0 HD2 ARG A 32 116.061 135.410 99.072 1.00 0.00 H new ATOM 0 HD3 ARG A 32 117.129 135.681 97.709 1.00 0.00 H new ATOM 0 HE ARG A 32 118.118 137.469 98.817 1.00 0.00 H new ATOM 0 HH11 ARG A 32 115.111 136.641 100.557 1.00 0.00 H new ATOM 0 HH12 ARG A 32 115.486 137.719 101.905 1.00 0.00 H new ATOM 0 HH21 ARG A 32 118.555 138.837 100.548 1.00 0.00 H new ATOM 0 HH22 ARG A 32 117.424 138.955 101.900 1.00 0.00 H new ATOM 321 N LYS A 33 112.410 134.922 94.862 1.00 0.00 N ATOM 322 CA LYS A 33 111.619 134.456 93.739 1.00 0.00 C ATOM 323 C LYS A 33 112.152 134.941 92.391 1.00 0.00 C ATOM 324 O LYS A 33 112.947 135.876 92.312 1.00 0.00 O ATOM 325 CB LYS A 33 110.143 134.825 93.953 1.00 0.00 C ATOM 326 CG LYS A 33 109.866 136.332 94.045 1.00 0.00 C ATOM 327 CD LYS A 33 108.370 136.605 94.260 1.00 0.00 C ATOM 328 CE LYS A 33 107.514 136.109 93.084 1.00 0.00 C ATOM 329 NZ LYS A 33 106.227 136.823 93.007 1.00 0.00 N ATOM 0 H LYS A 33 112.092 135.822 95.222 1.00 0.00 H new ATOM 0 HA LYS A 33 111.701 133.370 93.700 1.00 0.00 H new ATOM 0 HB2 LYS A 33 109.556 134.411 93.133 1.00 0.00 H new ATOM 0 HB3 LYS A 33 109.792 134.348 94.868 1.00 0.00 H new ATOM 0 HG2 LYS A 33 110.439 136.761 94.867 1.00 0.00 H new ATOM 0 HG3 LYS A 33 110.201 136.823 93.132 1.00 0.00 H new ATOM 0 HD2 LYS A 33 108.042 136.117 95.177 1.00 0.00 H new ATOM 0 HD3 LYS A 33 108.214 137.675 94.395 1.00 0.00 H new ATOM 0 HE2 LYS A 33 108.062 136.246 92.152 1.00 0.00 H new ATOM 0 HE3 LYS A 33 107.331 135.040 93.193 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 105.670 136.450 92.212 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 105.700 136.686 93.893 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 106.401 137.838 92.861 1.00 0.00 H new ATOM 343 N LYS A 34 111.680 134.269 91.336 1.00 0.00 N ATOM 344 CA LYS A 34 112.057 134.478 89.940 1.00 0.00 C ATOM 345 C LYS A 34 111.171 135.511 89.265 1.00 0.00 C ATOM 346 O LYS A 34 111.617 136.362 88.499 1.00 0.00 O ATOM 347 CB LYS A 34 112.011 133.146 89.185 1.00 0.00 C ATOM 348 CG LYS A 34 112.943 132.127 89.844 1.00 0.00 C ATOM 349 CD LYS A 34 113.145 130.907 88.936 1.00 0.00 C ATOM 350 CE LYS A 34 114.000 129.826 89.608 1.00 0.00 C ATOM 351 NZ LYS A 34 115.370 130.293 89.893 1.00 0.00 N ATOM 0 H LYS A 34 110.989 133.526 91.442 1.00 0.00 H new ATOM 0 HA LYS A 34 113.075 134.867 89.919 1.00 0.00 H new ATOM 0 HB2 LYS A 34 110.991 132.762 89.174 1.00 0.00 H new ATOM 0 HB3 LYS A 34 112.305 133.299 88.147 1.00 0.00 H new ATOM 0 HG2 LYS A 34 113.906 132.592 90.056 1.00 0.00 H new ATOM 0 HG3 LYS A 34 112.525 131.810 90.799 1.00 0.00 H new ATOM 0 HD2 LYS A 34 112.174 130.488 88.670 1.00 0.00 H new ATOM 0 HD3 LYS A 34 113.622 131.221 88.007 1.00 0.00 H new ATOM 0 HE2 LYS A 34 113.524 129.515 90.538 1.00 0.00 H new ATOM 0 HE3 LYS A 34 114.044 128.948 88.963 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 115.939 129.500 90.252 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 115.800 130.660 89.020 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 115.338 131.048 90.607 1.00 0.00 H new ATOM 365 N GLY A 35 109.903 135.398 89.621 1.00 0.00 N ATOM 366 CA GLY A 35 108.829 136.339 89.337 1.00 0.00 C ATOM 367 C GLY A 35 109.139 137.701 89.951 1.00 0.00 C ATOM 368 O GLY A 35 110.189 137.903 90.563 1.00 0.00 O ATOM 0 H GLY A 35 109.573 134.592 90.152 1.00 0.00 H new ATOM 0 HA2 GLY A 35 108.701 136.440 88.259 1.00 0.00 H new ATOM 0 HA3 GLY A 35 107.889 135.959 89.736 1.00 0.00 H new ATOM 372 N CYS A 36 108.203 138.640 89.811 1.00 0.00 N ATOM 373 CA CYS A 36 108.376 139.950 90.410 1.00 0.00 C ATOM 374 C CYS A 36 108.480 139.846 91.922 1.00 0.00 C ATOM 375 O CYS A 36 107.541 139.427 92.599 1.00 0.00 O ATOM 376 CB CYS A 36 107.286 140.965 90.086 1.00 0.00 C ATOM 377 SG CYS A 36 107.888 142.630 90.249 1.00 0.00 S ATOM 0 H CYS A 36 107.332 138.515 89.295 1.00 0.00 H new ATOM 0 HA CYS A 36 109.300 140.318 89.964 1.00 0.00 H new ATOM 0 HB2 CYS A 36 106.926 140.804 89.070 1.00 0.00 H new ATOM 0 HB3 CYS A 36 106.437 140.816 90.753 1.00 0.00 H new ATOM 382 N TRP A 37 109.624 140.296 92.423 1.00 0.00 N ATOM 383 CA TRP A 37 109.913 140.470 93.827 1.00 0.00 C ATOM 384 C TRP A 37 109.101 141.622 94.420 1.00 0.00 C ATOM 385 O TRP A 37 108.755 141.604 95.598 1.00 0.00 O ATOM 386 CB TRP A 37 111.402 140.801 93.916 1.00 0.00 C ATOM 387 CG TRP A 37 112.037 140.537 95.229 1.00 0.00 C ATOM 388 CD1 TRP A 37 112.612 139.366 95.555 1.00 0.00 C ATOM 389 CD2 TRP A 37 112.186 141.407 96.386 1.00 0.00 C ATOM 390 NE1 TRP A 37 113.086 139.427 96.848 1.00 0.00 N ATOM 391 CE2 TRP A 37 112.831 140.662 97.415 1.00 0.00 C ATOM 392 CE3 TRP A 37 111.845 142.748 96.673 1.00 0.00 C ATOM 393 CZ2 TRP A 37 113.094 141.207 98.679 1.00 0.00 C ATOM 394 CZ3 TRP A 37 112.116 143.308 97.936 1.00 0.00 C ATOM 395 CH2 TRP A 37 112.731 142.538 98.940 1.00 0.00 C ATOM 0 H TRP A 37 110.408 140.560 91.826 1.00 0.00 H new ATOM 0 HA TRP A 37 109.655 139.570 94.385 1.00 0.00 H new ATOM 0 HB2 TRP A 37 111.930 140.227 93.155 1.00 0.00 H new ATOM 0 HB3 TRP A 37 111.537 141.855 93.672 1.00 0.00 H new ATOM 0 HD1 TRP A 37 112.690 138.508 94.903 1.00 0.00 H new ATOM 0 HE1 TRP A 37 113.563 138.661 97.324 1.00 0.00 H new ATOM 0 HE3 TRP A 37 111.370 143.351 95.913 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 113.570 140.610 99.443 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 111.850 144.336 98.135 1.00 0.00 H new ATOM 0 HH2 TRP A 37 112.924 142.970 99.911 1.00 0.00 H new ATOM 406 N LYS A 38 108.819 142.630 93.588 1.00 0.00 N ATOM 407 CA LYS A 38 108.268 143.911 93.978 1.00 0.00 C ATOM 408 C LYS A 38 106.750 143.899 94.071 1.00 0.00 C ATOM 409 O LYS A 38 106.207 144.191 95.135 1.00 0.00 O ATOM 410 CB LYS A 38 108.742 144.955 92.958 1.00 0.00 C ATOM 411 CG LYS A 38 108.669 146.400 93.463 1.00 0.00 C ATOM 412 CD LYS A 38 109.662 146.687 94.598 1.00 0.00 C ATOM 413 CE LYS A 38 109.734 148.193 94.869 1.00 0.00 C ATOM 414 NZ LYS A 38 110.660 148.499 95.976 1.00 0.00 N ATOM 0 H LYS A 38 108.979 142.562 92.583 1.00 0.00 H new ATOM 0 HA LYS A 38 108.622 144.155 94.980 1.00 0.00 H new ATOM 0 HB2 LYS A 38 109.771 144.731 92.676 1.00 0.00 H new ATOM 0 HB3 LYS A 38 108.138 144.866 92.055 1.00 0.00 H new ATOM 0 HG2 LYS A 38 108.866 147.080 92.634 1.00 0.00 H new ATOM 0 HG3 LYS A 38 107.657 146.607 93.811 1.00 0.00 H new ATOM 0 HD2 LYS A 38 109.354 146.162 95.502 1.00 0.00 H new ATOM 0 HD3 LYS A 38 110.649 146.310 94.331 1.00 0.00 H new ATOM 0 HE2 LYS A 38 110.060 148.711 93.967 1.00 0.00 H new ATOM 0 HE3 LYS A 38 108.740 148.568 95.111 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 110.685 149.527 96.133 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 110.335 148.024 96.842 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 111.614 148.162 95.734 1.00 0.00 H new ATOM 428 N CYS A 39 106.074 143.618 92.947 1.00 0.00 N ATOM 429 CA CYS A 39 104.633 143.787 92.846 1.00 0.00 C ATOM 430 C CYS A 39 103.936 142.430 92.974 1.00 0.00 C ATOM 431 O CYS A 39 102.740 142.390 93.250 1.00 0.00 O ATOM 432 CB CYS A 39 104.277 144.585 91.583 1.00 0.00 C ATOM 433 SG CYS A 39 104.323 143.672 90.036 1.00 0.00 S ATOM 0 H CYS A 39 106.514 143.271 92.095 1.00 0.00 H new ATOM 0 HA CYS A 39 104.257 144.386 93.676 1.00 0.00 H new ATOM 0 HB2 CYS A 39 103.276 144.998 91.708 1.00 0.00 H new ATOM 0 HB3 CYS A 39 104.963 145.429 91.505 1.00 0.00 H new ATOM 438 N GLY A 40 104.680 141.322 92.805 1.00 0.00 N ATOM 439 CA GLY A 40 104.170 139.993 93.128 1.00 0.00 C ATOM 440 C GLY A 40 103.718 139.187 91.913 1.00 0.00 C ATOM 441 O GLY A 40 103.520 137.979 92.035 1.00 0.00 O ATOM 0 H GLY A 40 105.635 141.329 92.446 1.00 0.00 H new ATOM 0 HA2 GLY A 40 104.946 139.435 93.652 1.00 0.00 H new ATOM 0 HA3 GLY A 40 103.331 140.095 93.816 1.00 0.00 H new ATOM 445 N LYS A 41 103.597 139.828 90.744 1.00 0.00 N ATOM 446 CA LYS A 41 103.374 139.154 89.469 1.00 0.00 C ATOM 447 C LYS A 41 104.556 138.221 89.178 1.00 0.00 C ATOM 448 O LYS A 41 105.531 138.185 89.926 1.00 0.00 O ATOM 449 CB LYS A 41 103.243 140.199 88.347 1.00 0.00 C ATOM 450 CG LYS A 41 101.899 140.939 88.261 1.00 0.00 C ATOM 451 CD LYS A 41 101.389 141.531 89.582 1.00 0.00 C ATOM 452 CE LYS A 41 100.380 142.669 89.385 1.00 0.00 C ATOM 453 NZ LYS A 41 99.240 142.291 88.532 1.00 0.00 N ATOM 0 H LYS A 41 103.653 140.843 90.661 1.00 0.00 H new ATOM 0 HA LYS A 41 102.455 138.570 89.519 1.00 0.00 H new ATOM 0 HB2 LYS A 41 104.034 140.939 88.474 1.00 0.00 H new ATOM 0 HB3 LYS A 41 103.422 139.702 87.394 1.00 0.00 H new ATOM 0 HG2 LYS A 41 101.993 141.745 87.533 1.00 0.00 H new ATOM 0 HG3 LYS A 41 101.147 140.249 87.877 1.00 0.00 H new ATOM 0 HD2 LYS A 41 100.925 140.740 90.171 1.00 0.00 H new ATOM 0 HD3 LYS A 41 102.237 141.902 90.158 1.00 0.00 H new ATOM 0 HE2 LYS A 41 100.007 142.988 90.358 1.00 0.00 H new ATOM 0 HE3 LYS A 41 100.889 143.525 88.942 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 98.529 143.050 88.546 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 99.570 142.144 87.557 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 98.815 141.412 88.890 1.00 0.00 H new ATOM 467 N GLU A 42 104.469 137.471 88.079 1.00 0.00 N ATOM 468 CA GLU A 42 105.535 136.570 87.641 1.00 0.00 C ATOM 469 C GLU A 42 105.684 136.437 86.121 1.00 0.00 C ATOM 470 O GLU A 42 106.631 135.794 85.672 1.00 0.00 O ATOM 471 CB GLU A 42 105.397 135.211 88.333 1.00 0.00 C ATOM 472 CG GLU A 42 104.089 134.507 87.968 1.00 0.00 C ATOM 473 CD GLU A 42 103.911 133.233 88.786 1.00 0.00 C ATOM 474 OE1 GLU A 42 103.705 133.373 90.012 1.00 0.00 O ATOM 475 OE2 GLU A 42 103.992 132.145 88.177 1.00 0.00 O ATOM 0 H GLU A 42 103.654 137.471 87.465 1.00 0.00 H new ATOM 0 HA GLU A 42 106.471 137.035 87.952 1.00 0.00 H new ATOM 0 HB2 GLU A 42 106.239 134.577 88.055 1.00 0.00 H new ATOM 0 HB3 GLU A 42 105.444 135.349 89.413 1.00 0.00 H new ATOM 0 HG2 GLU A 42 103.248 135.178 88.145 1.00 0.00 H new ATOM 0 HG3 GLU A 42 104.086 134.265 86.905 1.00 0.00 H new ATOM 482 N GLY A 43 104.807 137.062 85.322 1.00 0.00 N ATOM 483 CA GLY A 43 104.993 137.171 83.882 1.00 0.00 C ATOM 484 C GLY A 43 106.315 137.871 83.564 1.00 0.00 C ATOM 485 O GLY A 43 107.012 137.484 82.628 1.00 0.00 O ATOM 0 H GLY A 43 103.953 137.503 85.663 1.00 0.00 H new ATOM 0 HA2 GLY A 43 104.983 136.178 83.432 1.00 0.00 H new ATOM 0 HA3 GLY A 43 104.165 137.728 83.444 1.00 0.00 H new ATOM 489 N HIS A 44 106.658 138.877 84.377 1.00 0.00 N ATOM 490 CA HIS A 44 107.953 139.537 84.391 1.00 0.00 C ATOM 491 C HIS A 44 108.718 139.182 85.664 1.00 0.00 C ATOM 492 O HIS A 44 108.148 138.649 86.617 1.00 0.00 O ATOM 493 CB HIS A 44 107.778 141.053 84.313 1.00 0.00 C ATOM 494 CG HIS A 44 106.910 141.649 85.394 1.00 0.00 C ATOM 495 ND1 HIS A 44 105.609 142.057 85.201 1.00 0.00 N ATOM 496 CD2 HIS A 44 107.148 141.954 86.707 1.00 0.00 C ATOM 497 CE1 HIS A 44 105.215 142.628 86.355 1.00 0.00 C ATOM 498 NE2 HIS A 44 106.160 142.710 87.307 1.00 0.00 N ATOM 0 H HIS A 44 106.012 139.262 85.066 1.00 0.00 H new ATOM 0 HA HIS A 44 108.519 139.194 83.524 1.00 0.00 H new ATOM 0 HB2 HIS A 44 108.762 141.520 84.358 1.00 0.00 H new ATOM 0 HB3 HIS A 44 107.350 141.305 83.343 1.00 0.00 H new ATOM 0 HD1 HIS A 44 105.054 141.948 84.352 1.00 0.00 H new ATOM 0 HD2 HIS A 44 108.035 141.630 87.231 1.00 0.00 H new ATOM 0 HE1 HIS A 44 104.210 142.994 86.505 1.00 0.00 H new ATOM 506 N GLN A 45 110.007 139.539 85.674 1.00 0.00 N ATOM 507 CA GLN A 45 110.887 139.394 86.826 1.00 0.00 C ATOM 508 C GLN A 45 111.016 140.724 87.572 1.00 0.00 C ATOM 509 O GLN A 45 110.351 141.713 87.273 1.00 0.00 O ATOM 510 CB GLN A 45 112.253 138.825 86.403 1.00 0.00 C ATOM 511 CG GLN A 45 113.113 139.871 85.698 1.00 0.00 C ATOM 512 CD GLN A 45 114.301 139.255 84.963 1.00 0.00 C ATOM 513 OE1 GLN A 45 114.947 138.343 85.473 1.00 0.00 O ATOM 514 NE2 GLN A 45 114.606 139.761 83.768 1.00 0.00 N ATOM 0 H GLN A 45 110.472 139.945 84.862 1.00 0.00 H new ATOM 0 HA GLN A 45 110.446 138.677 87.518 1.00 0.00 H new ATOM 0 HB2 GLN A 45 112.780 138.455 87.282 1.00 0.00 H new ATOM 0 HB3 GLN A 45 112.102 137.973 85.740 1.00 0.00 H new ATOM 0 HG2 GLN A 45 112.498 140.423 84.988 1.00 0.00 H new ATOM 0 HG3 GLN A 45 113.477 140.591 86.431 1.00 0.00 H new ATOM 0 HE21 GLN A 45 114.046 140.518 83.377 1.00 0.00 H new ATOM 0 HE22 GLN A 45 115.399 139.391 83.245 1.00 0.00 H new ATOM 523 N MET A 46 111.900 140.727 88.563 1.00 0.00 N ATOM 524 CA MET A 46 112.051 141.792 89.542 1.00 0.00 C ATOM 525 C MET A 46 112.705 143.028 88.914 1.00 0.00 C ATOM 526 O MET A 46 112.311 144.154 89.211 1.00 0.00 O ATOM 527 CB MET A 46 112.803 141.209 90.756 1.00 0.00 C ATOM 528 CG MET A 46 114.297 140.967 90.502 1.00 0.00 C ATOM 529 SD MET A 46 115.166 140.079 91.826 1.00 0.00 S ATOM 530 CE MET A 46 115.192 141.346 93.123 1.00 0.00 C ATOM 0 H MET A 46 112.554 139.959 88.710 1.00 0.00 H new ATOM 0 HA MET A 46 111.085 142.154 89.894 1.00 0.00 H new ATOM 0 HB2 MET A 46 112.693 141.889 91.600 1.00 0.00 H new ATOM 0 HB3 MET A 46 112.336 140.267 91.043 1.00 0.00 H new ATOM 0 HG2 MET A 46 114.406 140.404 89.575 1.00 0.00 H new ATOM 0 HG3 MET A 46 114.785 141.930 90.350 1.00 0.00 H new ATOM 0 HE1 MET A 46 116.223 141.551 93.410 1.00 0.00 H new ATOM 0 HE2 MET A 46 114.731 142.260 92.748 1.00 0.00 H new ATOM 0 HE3 MET A 46 114.637 140.990 93.991 1.00 0.00 H new ATOM 540 N LYS A 47 113.678 142.805 88.022 1.00 0.00 N ATOM 541 CA LYS A 47 114.373 143.835 87.260 1.00 0.00 C ATOM 542 C LYS A 47 113.399 144.562 86.327 1.00 0.00 C ATOM 543 O LYS A 47 113.280 145.785 86.355 1.00 0.00 O ATOM 544 CB LYS A 47 115.522 143.210 86.443 1.00 0.00 C ATOM 545 CG LYS A 47 116.271 142.080 87.167 1.00 0.00 C ATOM 546 CD LYS A 47 117.676 141.863 86.589 1.00 0.00 C ATOM 547 CE LYS A 47 117.627 141.385 85.132 1.00 0.00 C ATOM 548 NZ LYS A 47 118.978 141.139 84.596 1.00 0.00 N ATOM 0 H LYS A 47 114.011 141.865 87.807 1.00 0.00 H new ATOM 0 HA LYS A 47 114.790 144.559 87.960 1.00 0.00 H new ATOM 0 HB2 LYS A 47 115.118 142.822 85.508 1.00 0.00 H new ATOM 0 HB3 LYS A 47 116.234 143.993 86.182 1.00 0.00 H new ATOM 0 HG2 LYS A 47 116.348 142.317 88.228 1.00 0.00 H new ATOM 0 HG3 LYS A 47 115.699 141.156 87.087 1.00 0.00 H new ATOM 0 HD2 LYS A 47 118.240 142.794 86.647 1.00 0.00 H new ATOM 0 HD3 LYS A 47 118.208 141.129 87.194 1.00 0.00 H new ATOM 0 HE2 LYS A 47 117.037 140.470 85.068 1.00 0.00 H new ATOM 0 HE3 LYS A 47 117.123 142.133 84.520 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 118.907 140.817 83.610 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 119.532 142.018 84.634 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 119.450 140.408 85.165 1.00 0.00 H new ATOM 562 N ASP A 48 112.722 143.768 85.494 1.00 0.00 N ATOM 563 CA ASP A 48 111.801 144.161 84.435 1.00 0.00 C ATOM 564 C ASP A 48 110.683 145.087 84.898 1.00 0.00 C ATOM 565 O ASP A 48 110.282 145.997 84.172 1.00 0.00 O ATOM 566 CB ASP A 48 111.125 142.879 83.923 1.00 0.00 C ATOM 567 CG ASP A 48 111.952 142.145 82.876 1.00 0.00 C ATOM 568 OD1 ASP A 48 113.186 142.077 83.064 1.00 0.00 O ATOM 569 OD2 ASP A 48 111.330 141.643 81.917 1.00 0.00 O ATOM 0 H ASP A 48 112.814 142.754 85.551 1.00 0.00 H new ATOM 0 HA ASP A 48 112.384 144.695 83.684 1.00 0.00 H new ATOM 0 HB2 ASP A 48 110.940 142.212 84.765 1.00 0.00 H new ATOM 0 HB3 ASP A 48 110.154 143.132 83.498 1.00 0.00 H new ATOM 574 N CYS A 49 110.137 144.786 86.074 1.00 0.00 N ATOM 575 CA CYS A 49 108.922 145.376 86.590 1.00 0.00 C ATOM 576 C CYS A 49 108.785 146.898 86.594 1.00 0.00 C ATOM 577 O CYS A 49 109.555 147.619 87.224 1.00 0.00 O ATOM 578 CB CYS A 49 108.677 144.885 88.012 1.00 0.00 C ATOM 579 SG CYS A 49 107.186 145.612 88.778 1.00 0.00 S ATOM 0 H CYS A 49 110.548 144.101 86.708 1.00 0.00 H new ATOM 0 HA CYS A 49 108.181 145.042 85.863 1.00 0.00 H new ATOM 0 HB2 CYS A 49 108.580 143.799 88.003 1.00 0.00 H new ATOM 0 HB3 CYS A 49 109.546 145.122 88.626 1.00 0.00 H new ATOM 584 N THR A 50 107.707 147.331 85.934 1.00 0.00 N ATOM 585 CA THR A 50 107.137 148.669 85.959 1.00 0.00 C ATOM 586 C THR A 50 105.620 148.507 86.234 1.00 0.00 C ATOM 587 O THR A 50 104.857 149.459 86.086 1.00 0.00 O ATOM 588 CB THR A 50 107.445 149.445 84.671 1.00 0.00 C ATOM 589 OG1 THR A 50 106.941 148.760 83.548 1.00 0.00 O ATOM 590 CG2 THR A 50 108.951 149.662 84.491 1.00 0.00 C ATOM 0 H THR A 50 107.177 146.706 85.327 1.00 0.00 H new ATOM 0 HA THR A 50 107.586 149.272 86.748 1.00 0.00 H new ATOM 0 HB THR A 50 106.960 150.417 84.757 1.00 0.00 H new ATOM 0 HG1 THR A 50 107.144 149.269 82.736 1.00 0.00 H new ATOM 0 HG21 THR A 50 109.131 150.215 83.569 1.00 0.00 H new ATOM 0 HG22 THR A 50 109.340 150.230 85.336 1.00 0.00 H new ATOM 0 HG23 THR A 50 109.454 148.696 84.440 1.00 0.00 H new ATOM 598 N GLU A 51 105.198 147.288 86.633 1.00 0.00 N ATOM 599 CA GLU A 51 103.872 146.779 86.870 1.00 0.00 C ATOM 600 C GLU A 51 102.967 147.091 85.684 1.00 0.00 C ATOM 601 O GLU A 51 101.918 147.723 85.790 1.00 0.00 O ATOM 602 CB GLU A 51 103.398 147.131 88.282 1.00 0.00 C ATOM 603 CG GLU A 51 102.184 146.272 88.636 1.00 0.00 C ATOM 604 CD GLU A 51 101.656 146.514 90.047 1.00 0.00 C ATOM 605 OE1 GLU A 51 102.209 147.401 90.733 1.00 0.00 O ATOM 606 OE2 GLU A 51 100.719 145.778 90.426 1.00 0.00 O ATOM 0 H GLU A 51 105.888 146.559 86.814 1.00 0.00 H new ATOM 0 HA GLU A 51 103.848 145.690 86.898 1.00 0.00 H new ATOM 0 HB2 GLU A 51 104.200 146.961 89.000 1.00 0.00 H new ATOM 0 HB3 GLU A 51 103.139 148.188 88.338 1.00 0.00 H new ATOM 0 HG2 GLU A 51 101.387 146.471 87.920 1.00 0.00 H new ATOM 0 HG3 GLU A 51 102.451 145.220 88.532 1.00 0.00 H new ATOM 613 N ARG A 52 103.435 146.588 84.537 1.00 0.00 N ATOM 614 CA ARG A 52 102.706 146.532 83.284 1.00 0.00 C ATOM 615 C ARG A 52 101.577 145.512 83.434 1.00 0.00 C ATOM 616 O ARG A 52 100.412 145.804 83.175 1.00 0.00 O ATOM 617 CB ARG A 52 103.651 146.094 82.154 1.00 0.00 C ATOM 618 CG ARG A 52 104.934 146.923 82.051 1.00 0.00 C ATOM 619 CD ARG A 52 105.772 146.453 80.852 1.00 0.00 C ATOM 620 NE ARG A 52 107.129 147.019 80.876 1.00 0.00 N ATOM 621 CZ ARG A 52 108.110 146.628 81.711 1.00 0.00 C ATOM 622 NH1 ARG A 52 107.926 145.616 82.570 1.00 0.00 N ATOM 623 NH2 ARG A 52 109.292 147.259 81.705 1.00 0.00 N ATOM 0 H ARG A 52 104.373 146.194 84.463 1.00 0.00 H new ATOM 0 HA ARG A 52 102.299 147.513 83.041 1.00 0.00 H new ATOM 0 HB2 ARG A 52 103.919 145.048 82.305 1.00 0.00 H new ATOM 0 HB3 ARG A 52 103.117 146.153 81.206 1.00 0.00 H new ATOM 0 HG2 ARG A 52 104.686 147.979 81.940 1.00 0.00 H new ATOM 0 HG3 ARG A 52 105.513 146.827 82.969 1.00 0.00 H new ATOM 0 HD2 ARG A 52 105.832 145.365 80.856 1.00 0.00 H new ATOM 0 HD3 ARG A 52 105.275 146.742 79.926 1.00 0.00 H new ATOM 0 HE ARG A 52 107.343 147.762 80.211 1.00 0.00 H new ATOM 0 HH11 ARG A 52 107.031 145.128 82.599 1.00 0.00 H new ATOM 0 HH12 ARG A 52 108.681 145.334 83.195 1.00 0.00 H new ATOM 0 HH21 ARG A 52 109.451 148.038 81.066 1.00 0.00 H new ATOM 0 HH22 ARG A 52 110.033 146.960 82.339 1.00 0.00 H new ATOM 637 N GLN A 53 101.971 144.306 83.853 1.00 0.00 N ATOM 638 CA GLN A 53 101.128 143.153 84.094 1.00 0.00 C ATOM 639 C GLN A 53 100.614 143.177 85.533 1.00 0.00 C ATOM 640 O GLN A 53 99.631 142.453 85.800 1.00 0.00 O ATOM 641 CB GLN A 53 101.972 141.893 83.875 1.00 0.00 C ATOM 642 CG GLN A 53 102.590 141.834 82.474 1.00 0.00 C ATOM 643 CD GLN A 53 103.499 140.619 82.336 1.00 0.00 C ATOM 644 OE1 GLN A 53 104.619 140.630 82.841 1.00 0.00 O ATOM 645 NE2 GLN A 53 103.026 139.573 81.659 1.00 0.00 N ATOM 646 OXT GLN A 53 101.239 143.873 86.363 1.00 0.00 O ATOM 0 H GLN A 53 102.953 144.106 84.042 1.00 0.00 H new ATOM 0 HA GLN A 53 100.274 143.164 83.416 1.00 0.00 H new ATOM 0 HB2 GLN A 53 102.767 141.858 84.620 1.00 0.00 H new ATOM 0 HB3 GLN A 53 101.350 141.012 84.031 1.00 0.00 H new ATOM 0 HG2 GLN A 53 101.800 141.790 81.724 1.00 0.00 H new ATOM 0 HG3 GLN A 53 103.160 142.744 82.284 1.00 0.00 H new ATOM 0 HE21 GLN A 53 102.090 139.607 81.256 1.00 0.00 H new ATOM 0 HE22 GLN A 53 103.600 138.738 81.544 1.00 0.00 H new TER 655 GLN A 53 HETATM 656 ZN ZN A 54 108.496 134.747 102.518 1.00 0.00 ZN HETATM 657 ZN ZN A 55 106.313 143.658 89.079 1.00 0.00 ZN