USER MOD reduce.3.24.130724 H: found=0, std=0, add=319, rem=0, adj=6 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 34 LYS NZ :NH3+ -168:sc= -0.0272 (180deg=-0.955) USER MOD Set 1.2: A 45 GLN : amide:sc= 1.53 K(o=1.5,f=-1.7) USER MOD Set 2.1: A 24 THR OG1 : rot -120:sc= -0.0134 USER MOD Set 2.2: A 27 ASN : amide:sc= -0.349 K(o=-0.36,f=-3.5!) USER MOD Single : A 12 ASN : amide:sc= 0.932 K(o=0.93,f=0) USER MOD Single : A 14 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 17 ASN : amide:sc= -1.54 K(o=-1.5,f=-8!) USER MOD Single : A 20 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 33 LYS NZ :NH3+ -148:sc= 0.991 (180deg=0.382) USER MOD Single : A 38 LYS NZ :NH3+ 150:sc= 1.16 (180deg=-0.503) USER MOD Single : A 41 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 46 MET CE :methyl -173:sc= 0 (180deg=-0.0387) USER MOD Single : A 47 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : A 50 THR OG1 : rot 63:sc= 0.0889 USER MOD Single : A 53 GLN : amide:sc= 0.44 K(o=0.44,f=-3.8!) USER MOD ----------------------------------------------------------------- ATOM 1 N ASN A 12 96.863 140.971 105.654 1.00 0.00 N ATOM 2 CA ASN A 12 97.887 141.298 106.668 1.00 0.00 C ATOM 3 C ASN A 12 99.249 141.524 106.015 1.00 0.00 C ATOM 4 O ASN A 12 99.357 141.475 104.789 1.00 0.00 O ATOM 5 CB ASN A 12 97.965 140.251 107.765 1.00 0.00 C ATOM 6 CG ASN A 12 96.605 139.804 108.296 1.00 0.00 C ATOM 7 OD1 ASN A 12 96.117 140.343 109.285 1.00 0.00 O ATOM 8 ND2 ASN A 12 95.987 138.824 107.635 1.00 0.00 N ATOM 0 HA ASN A 12 97.582 142.229 107.146 1.00 0.00 H new ATOM 0 HB2 ASN A 12 98.499 139.380 107.384 1.00 0.00 H new ATOM 0 HB3 ASN A 12 98.553 140.649 108.592 1.00 0.00 H new ATOM 0 HD21 ASN A 12 95.073 138.495 107.947 1.00 0.00 H new ATOM 0 HD22 ASN A 12 96.428 138.403 106.817 1.00 0.00 H new ATOM 17 N VAL A 13 100.279 141.770 106.837 1.00 0.00 N ATOM 18 CA VAL A 13 101.672 141.780 106.391 1.00 0.00 C ATOM 19 C VAL A 13 101.910 140.489 105.621 1.00 0.00 C ATOM 20 O VAL A 13 101.461 139.433 106.055 1.00 0.00 O ATOM 21 CB VAL A 13 102.678 141.873 107.570 1.00 0.00 C ATOM 22 CG1 VAL A 13 102.175 141.187 108.843 1.00 0.00 C ATOM 23 CG2 VAL A 13 104.055 141.237 107.264 1.00 0.00 C ATOM 0 H VAL A 13 100.165 141.968 107.831 1.00 0.00 H new ATOM 0 HA VAL A 13 101.836 142.662 105.772 1.00 0.00 H new ATOM 0 HB VAL A 13 102.779 142.948 107.717 1.00 0.00 H new ATOM 0 HG11 VAL A 13 102.923 141.287 109.630 1.00 0.00 H new ATOM 0 HG12 VAL A 13 101.245 141.655 109.165 1.00 0.00 H new ATOM 0 HG13 VAL A 13 101.999 140.130 108.642 1.00 0.00 H new ATOM 0 HG21 VAL A 13 104.705 141.340 108.133 1.00 0.00 H new ATOM 0 HG22 VAL A 13 103.924 140.180 107.032 1.00 0.00 H new ATOM 0 HG23 VAL A 13 104.508 141.742 106.411 1.00 0.00 H new ATOM 33 N LYS A 14 102.607 140.581 104.490 1.00 0.00 N ATOM 34 CA LYS A 14 103.099 139.418 103.784 1.00 0.00 C ATOM 35 C LYS A 14 104.435 139.732 103.149 1.00 0.00 C ATOM 36 O LYS A 14 104.942 140.853 103.184 1.00 0.00 O ATOM 37 CB LYS A 14 102.103 138.813 102.779 1.00 0.00 C ATOM 38 CG LYS A 14 102.058 139.467 101.401 1.00 0.00 C ATOM 39 CD LYS A 14 101.828 140.982 101.429 1.00 0.00 C ATOM 40 CE LYS A 14 101.775 141.518 99.995 1.00 0.00 C ATOM 41 NZ LYS A 14 101.617 142.982 99.969 1.00 0.00 N ATOM 0 H LYS A 14 102.842 141.468 104.044 1.00 0.00 H new ATOM 0 HA LYS A 14 103.231 138.632 104.528 1.00 0.00 H new ATOM 0 HB2 LYS A 14 102.344 137.758 102.650 1.00 0.00 H new ATOM 0 HB3 LYS A 14 101.105 138.861 103.214 1.00 0.00 H new ATOM 0 HG2 LYS A 14 102.996 139.263 100.884 1.00 0.00 H new ATOM 0 HG3 LYS A 14 101.264 139.002 100.817 1.00 0.00 H new ATOM 0 HD2 LYS A 14 100.897 141.210 101.948 1.00 0.00 H new ATOM 0 HD3 LYS A 14 102.629 141.472 101.982 1.00 0.00 H new ATOM 0 HE2 LYS A 14 102.688 141.241 99.468 1.00 0.00 H new ATOM 0 HE3 LYS A 14 100.946 141.052 99.462 1.00 0.00 H new ATOM 0 HZ1 LYS A 14 101.585 143.310 98.983 1.00 0.00 H new ATOM 0 HZ2 LYS A 14 100.733 143.244 100.450 1.00 0.00 H new ATOM 0 HZ3 LYS A 14 102.421 143.427 100.456 1.00 0.00 H new ATOM 55 N CYS A 15 104.988 138.669 102.592 1.00 0.00 N ATOM 56 CA CYS A 15 106.330 138.592 102.099 1.00 0.00 C ATOM 57 C CYS A 15 106.370 138.920 100.605 1.00 0.00 C ATOM 58 O CYS A 15 105.410 138.709 99.873 1.00 0.00 O ATOM 59 CB CYS A 15 106.790 137.192 102.490 1.00 0.00 C ATOM 60 SG CYS A 15 108.397 136.670 101.926 1.00 0.00 S ATOM 0 H CYS A 15 104.476 137.795 102.470 1.00 0.00 H new ATOM 0 HA CYS A 15 107.017 139.325 102.522 1.00 0.00 H new ATOM 0 HB2 CYS A 15 106.777 137.125 103.578 1.00 0.00 H new ATOM 0 HB3 CYS A 15 106.054 136.479 102.117 1.00 0.00 H new ATOM 65 N PHE A 16 107.485 139.497 100.167 1.00 0.00 N ATOM 66 CA PHE A 16 107.705 139.903 98.784 1.00 0.00 C ATOM 67 C PHE A 16 108.359 138.773 97.997 1.00 0.00 C ATOM 68 O PHE A 16 108.044 138.539 96.833 1.00 0.00 O ATOM 69 CB PHE A 16 108.573 141.151 98.765 1.00 0.00 C ATOM 70 CG PHE A 16 107.945 142.345 99.453 1.00 0.00 C ATOM 71 CD1 PHE A 16 107.018 143.145 98.761 1.00 0.00 C ATOM 72 CD2 PHE A 16 108.266 142.641 100.791 1.00 0.00 C ATOM 73 CE1 PHE A 16 106.406 144.233 99.408 1.00 0.00 C ATOM 74 CE2 PHE A 16 107.648 143.724 101.440 1.00 0.00 C ATOM 75 CZ PHE A 16 106.718 144.520 100.749 1.00 0.00 C ATOM 0 H PHE A 16 108.277 139.699 100.777 1.00 0.00 H new ATOM 0 HA PHE A 16 106.749 140.127 98.311 1.00 0.00 H new ATOM 0 HB2 PHE A 16 109.525 140.927 99.245 1.00 0.00 H new ATOM 0 HB3 PHE A 16 108.792 141.414 97.730 1.00 0.00 H new ATOM 0 HD1 PHE A 16 106.776 142.923 97.732 1.00 0.00 H new ATOM 0 HD2 PHE A 16 108.988 142.036 101.319 1.00 0.00 H new ATOM 0 HE1 PHE A 16 105.696 144.848 98.875 1.00 0.00 H new ATOM 0 HE2 PHE A 16 107.888 143.945 102.470 1.00 0.00 H new ATOM 0 HZ PHE A 16 106.243 145.352 101.248 1.00 0.00 H new ATOM 85 N ASN A 17 109.267 138.077 98.681 1.00 0.00 N ATOM 86 CA ASN A 17 109.902 136.836 98.280 1.00 0.00 C ATOM 87 C ASN A 17 108.802 135.812 97.948 1.00 0.00 C ATOM 88 O ASN A 17 108.459 135.650 96.781 1.00 0.00 O ATOM 89 CB ASN A 17 110.877 136.448 99.416 1.00 0.00 C ATOM 90 CG ASN A 17 111.411 135.021 99.438 1.00 0.00 C ATOM 91 OD1 ASN A 17 110.849 134.104 98.856 1.00 0.00 O ATOM 92 ND2 ASN A 17 112.486 134.811 100.190 1.00 0.00 N ATOM 0 H ASN A 17 109.597 138.394 99.593 1.00 0.00 H new ATOM 0 HA ASN A 17 110.499 136.905 97.371 1.00 0.00 H new ATOM 0 HB2 ASN A 17 111.731 137.124 99.370 1.00 0.00 H new ATOM 0 HB3 ASN A 17 110.375 136.632 100.366 1.00 0.00 H new ATOM 0 HD21 ASN A 17 112.861 133.868 100.292 1.00 0.00 H new ATOM 0 HD22 ASN A 17 112.937 135.593 100.665 1.00 0.00 H new ATOM 99 N CYS A 18 108.257 135.120 98.957 1.00 0.00 N ATOM 100 CA CYS A 18 107.369 133.981 98.770 1.00 0.00 C ATOM 101 C CYS A 18 105.877 134.369 98.799 1.00 0.00 C ATOM 102 O CYS A 18 105.067 133.694 98.168 1.00 0.00 O ATOM 103 CB CYS A 18 107.677 132.896 99.807 1.00 0.00 C ATOM 104 SG CYS A 18 107.119 133.200 101.500 1.00 0.00 S ATOM 0 H CYS A 18 108.427 135.344 99.937 1.00 0.00 H new ATOM 0 HA CYS A 18 107.559 133.587 97.772 1.00 0.00 H new ATOM 0 HB2 CYS A 18 107.229 131.963 99.465 1.00 0.00 H new ATOM 0 HB3 CYS A 18 108.756 132.743 99.828 1.00 0.00 H new ATOM 109 N GLY A 19 105.501 135.424 99.543 1.00 0.00 N ATOM 110 CA GLY A 19 104.117 135.903 99.632 1.00 0.00 C ATOM 111 C GLY A 19 103.179 135.073 100.489 1.00 0.00 C ATOM 112 O GLY A 19 102.050 134.797 100.090 1.00 0.00 O ATOM 0 H GLY A 19 106.157 135.970 100.102 1.00 0.00 H new ATOM 0 HA2 GLY A 19 104.130 136.920 100.023 1.00 0.00 H new ATOM 0 HA3 GLY A 19 103.706 135.955 98.624 1.00 0.00 H new ATOM 116 N LYS A 20 103.652 134.720 101.683 1.00 0.00 N ATOM 117 CA LYS A 20 102.824 134.159 102.736 1.00 0.00 C ATOM 118 C LYS A 20 102.826 135.230 103.806 1.00 0.00 C ATOM 119 O LYS A 20 103.816 135.943 103.989 1.00 0.00 O ATOM 120 CB LYS A 20 103.358 132.879 103.362 1.00 0.00 C ATOM 121 CG LYS A 20 103.796 131.877 102.310 1.00 0.00 C ATOM 122 CD LYS A 20 104.168 130.511 102.897 1.00 0.00 C ATOM 123 CE LYS A 20 102.933 129.746 103.394 1.00 0.00 C ATOM 124 NZ LYS A 20 103.277 128.373 103.807 1.00 0.00 N ATOM 0 H LYS A 20 104.633 134.819 101.944 1.00 0.00 H new ATOM 0 HA LYS A 20 101.852 133.893 102.322 1.00 0.00 H new ATOM 0 HB2 LYS A 20 104.201 133.116 104.011 1.00 0.00 H new ATOM 0 HB3 LYS A 20 102.587 132.433 103.990 1.00 0.00 H new ATOM 0 HG2 LYS A 20 102.993 131.747 101.584 1.00 0.00 H new ATOM 0 HG3 LYS A 20 104.653 132.279 101.769 1.00 0.00 H new ATOM 0 HD2 LYS A 20 104.682 129.918 102.140 1.00 0.00 H new ATOM 0 HD3 LYS A 20 104.866 130.649 103.722 1.00 0.00 H new ATOM 0 HE2 LYS A 20 102.488 130.279 104.234 1.00 0.00 H new ATOM 0 HE3 LYS A 20 102.183 129.712 102.604 1.00 0.00 H new ATOM 0 HZ1 LYS A 20 102.420 127.885 104.137 1.00 0.00 H new ATOM 0 HZ2 LYS A 20 103.679 127.858 102.998 1.00 0.00 H new ATOM 0 HZ3 LYS A 20 103.975 128.407 104.578 1.00 0.00 H new ATOM 138 N GLU A 21 101.704 135.336 104.501 1.00 0.00 N ATOM 139 CA GLU A 21 101.505 136.401 105.447 1.00 0.00 C ATOM 140 C GLU A 21 102.301 136.160 106.729 1.00 0.00 C ATOM 141 O GLU A 21 102.868 135.091 106.958 1.00 0.00 O ATOM 142 CB GLU A 21 100.021 136.582 105.756 1.00 0.00 C ATOM 143 CG GLU A 21 99.233 137.033 104.538 1.00 0.00 C ATOM 144 CD GLU A 21 97.740 137.114 104.831 1.00 0.00 C ATOM 145 OE1 GLU A 21 97.077 136.061 104.722 1.00 0.00 O ATOM 146 OE2 GLU A 21 97.288 138.231 105.174 1.00 0.00 O ATOM 0 H GLU A 21 100.919 134.690 104.420 1.00 0.00 H new ATOM 0 HA GLU A 21 101.874 137.321 104.994 1.00 0.00 H new ATOM 0 HB2 GLU A 21 99.611 135.642 106.124 1.00 0.00 H new ATOM 0 HB3 GLU A 21 99.904 137.315 106.554 1.00 0.00 H new ATOM 0 HG2 GLU A 21 99.593 138.009 104.212 1.00 0.00 H new ATOM 0 HG3 GLU A 21 99.405 136.339 103.716 1.00 0.00 H new ATOM 153 N GLY A 22 102.311 137.196 107.563 1.00 0.00 N ATOM 154 CA GLY A 22 102.877 137.201 108.900 1.00 0.00 C ATOM 155 C GLY A 22 104.399 137.250 108.892 1.00 0.00 C ATOM 156 O GLY A 22 105.021 137.041 109.931 1.00 0.00 O ATOM 0 H GLY A 22 101.904 138.096 107.308 1.00 0.00 H new ATOM 0 HA2 GLY A 22 102.493 138.060 109.450 1.00 0.00 H new ATOM 0 HA3 GLY A 22 102.549 136.308 109.433 1.00 0.00 H new ATOM 160 N HIS A 23 104.996 137.551 107.734 1.00 0.00 N ATOM 161 CA HIS A 23 106.415 137.837 107.639 1.00 0.00 C ATOM 162 C HIS A 23 106.728 138.594 106.365 1.00 0.00 C ATOM 163 O HIS A 23 105.905 138.680 105.459 1.00 0.00 O ATOM 164 CB HIS A 23 107.274 136.573 107.779 1.00 0.00 C ATOM 165 CG HIS A 23 107.268 135.621 106.621 1.00 0.00 C ATOM 166 ND1 HIS A 23 106.259 134.738 106.308 1.00 0.00 N ATOM 167 CD2 HIS A 23 108.135 135.520 105.579 1.00 0.00 C ATOM 168 CE1 HIS A 23 106.614 134.167 105.143 1.00 0.00 C ATOM 169 NE2 HIS A 23 107.721 134.664 104.566 1.00 0.00 N ATOM 0 H HIS A 23 104.502 137.601 106.843 1.00 0.00 H new ATOM 0 HA HIS A 23 106.676 138.478 108.481 1.00 0.00 H new ATOM 0 HB2 HIS A 23 108.304 136.880 107.961 1.00 0.00 H new ATOM 0 HB3 HIS A 23 106.941 136.032 108.665 1.00 0.00 H new ATOM 0 HD1 HIS A 23 105.414 134.554 106.849 1.00 0.00 H new ATOM 0 HD2 HIS A 23 109.069 136.061 105.542 1.00 0.00 H new ATOM 0 HE1 HIS A 23 106.046 133.362 104.700 1.00 0.00 H new ATOM 177 N THR A 24 107.944 139.123 106.330 1.00 0.00 N ATOM 178 CA THR A 24 108.509 139.888 105.233 1.00 0.00 C ATOM 179 C THR A 24 109.647 139.127 104.572 1.00 0.00 C ATOM 180 O THR A 24 110.200 138.193 105.143 1.00 0.00 O ATOM 181 CB THR A 24 109.061 141.207 105.785 1.00 0.00 C ATOM 182 OG1 THR A 24 109.765 140.970 106.988 1.00 0.00 O ATOM 183 CG2 THR A 24 107.942 142.193 106.069 1.00 0.00 C ATOM 0 H THR A 24 108.595 139.023 107.109 1.00 0.00 H new ATOM 0 HA THR A 24 107.728 140.069 104.494 1.00 0.00 H new ATOM 0 HB THR A 24 109.727 141.628 105.032 1.00 0.00 H new ATOM 0 HG1 THR A 24 109.348 141.476 107.716 1.00 0.00 H new ATOM 0 HG21 THR A 24 108.364 143.119 106.460 1.00 0.00 H new ATOM 0 HG22 THR A 24 107.398 142.402 105.148 1.00 0.00 H new ATOM 0 HG23 THR A 24 107.259 141.767 106.804 1.00 0.00 H new ATOM 191 N ALA A 25 110.044 139.589 103.384 1.00 0.00 N ATOM 192 CA ALA A 25 111.204 139.081 102.672 1.00 0.00 C ATOM 193 C ALA A 25 112.504 139.219 103.466 1.00 0.00 C ATOM 194 O ALA A 25 113.437 138.457 103.209 1.00 0.00 O ATOM 195 CB ALA A 25 111.337 139.797 101.335 1.00 0.00 C ATOM 0 H ALA A 25 109.558 140.336 102.889 1.00 0.00 H new ATOM 0 HA ALA A 25 111.041 138.014 102.518 1.00 0.00 H new ATOM 0 HB1 ALA A 25 112.208 139.415 100.802 1.00 0.00 H new ATOM 0 HB2 ALA A 25 110.441 139.623 100.738 1.00 0.00 H new ATOM 0 HB3 ALA A 25 111.457 140.867 101.506 1.00 0.00 H new ATOM 201 N ARG A 26 112.575 140.168 104.415 1.00 0.00 N ATOM 202 CA ARG A 26 113.763 140.304 105.261 1.00 0.00 C ATOM 203 C ARG A 26 113.836 139.175 106.297 1.00 0.00 C ATOM 204 O ARG A 26 114.927 138.792 106.719 1.00 0.00 O ATOM 205 CB ARG A 26 113.848 141.696 105.907 1.00 0.00 C ATOM 206 CG ARG A 26 112.586 142.089 106.677 1.00 0.00 C ATOM 207 CD ARG A 26 112.795 143.370 107.487 1.00 0.00 C ATOM 208 NE ARG A 26 111.519 143.903 107.989 1.00 0.00 N ATOM 209 CZ ARG A 26 110.804 143.412 109.016 1.00 0.00 C ATOM 210 NH1 ARG A 26 111.212 142.331 109.694 1.00 0.00 N ATOM 211 NH2 ARG A 26 109.663 144.018 109.370 1.00 0.00 N ATOM 0 H ARG A 26 111.834 140.841 104.611 1.00 0.00 H new ATOM 0 HA ARG A 26 114.639 140.209 104.620 1.00 0.00 H new ATOM 0 HB2 ARG A 26 114.701 141.722 106.585 1.00 0.00 H new ATOM 0 HB3 ARG A 26 114.036 142.437 105.130 1.00 0.00 H new ATOM 0 HG2 ARG A 26 111.762 142.231 105.978 1.00 0.00 H new ATOM 0 HG3 ARG A 26 112.300 141.277 107.346 1.00 0.00 H new ATOM 0 HD2 ARG A 26 113.461 143.167 108.326 1.00 0.00 H new ATOM 0 HD3 ARG A 26 113.284 144.120 106.865 1.00 0.00 H new ATOM 0 HE ARG A 26 111.141 144.722 107.513 1.00 0.00 H new ATOM 0 HH11 ARG A 26 112.081 141.864 109.434 1.00 0.00 H new ATOM 0 HH12 ARG A 26 110.654 141.975 110.470 1.00 0.00 H new ATOM 0 HH21 ARG A 26 109.345 144.843 108.862 1.00 0.00 H new ATOM 0 HH22 ARG A 26 109.112 143.654 110.148 1.00 0.00 H new ATOM 225 N ASN A 27 112.680 138.624 106.687 1.00 0.00 N ATOM 226 CA ASN A 27 112.593 137.472 107.573 1.00 0.00 C ATOM 227 C ASN A 27 112.776 136.191 106.762 1.00 0.00 C ATOM 228 O ASN A 27 113.444 135.261 107.211 1.00 0.00 O ATOM 229 CB ASN A 27 111.234 137.446 108.285 1.00 0.00 C ATOM 230 CG ASN A 27 110.936 138.699 109.108 1.00 0.00 C ATOM 231 OD1 ASN A 27 111.812 139.525 109.354 1.00 0.00 O ATOM 232 ND2 ASN A 27 109.679 138.847 109.530 1.00 0.00 N ATOM 0 H ASN A 27 111.770 138.976 106.388 1.00 0.00 H new ATOM 0 HA ASN A 27 113.379 137.544 108.325 1.00 0.00 H new ATOM 0 HB2 ASN A 27 110.448 137.318 107.540 1.00 0.00 H new ATOM 0 HB3 ASN A 27 111.196 136.576 108.941 1.00 0.00 H new ATOM 0 HD21 ASN A 27 109.418 139.668 110.077 1.00 0.00 H new ATOM 0 HD22 ASN A 27 108.979 138.140 109.306 1.00 0.00 H new ATOM 239 N CYS A 28 112.161 136.151 105.573 1.00 0.00 N ATOM 240 CA CYS A 28 112.108 134.979 104.716 1.00 0.00 C ATOM 241 C CYS A 28 113.505 134.554 104.296 1.00 0.00 C ATOM 242 O CYS A 28 114.198 135.289 103.593 1.00 0.00 O ATOM 243 CB CYS A 28 111.278 135.253 103.463 1.00 0.00 C ATOM 244 SG CYS A 28 110.524 133.803 102.707 1.00 0.00 S ATOM 0 H CYS A 28 111.677 136.958 105.178 1.00 0.00 H new ATOM 0 HA CYS A 28 111.641 134.179 105.290 1.00 0.00 H new ATOM 0 HB2 CYS A 28 110.489 135.961 103.717 1.00 0.00 H new ATOM 0 HB3 CYS A 28 111.916 135.738 102.724 1.00 0.00 H new ATOM 249 N ARG A 29 113.882 133.340 104.696 1.00 0.00 N ATOM 250 CA ARG A 29 115.092 132.684 104.241 1.00 0.00 C ATOM 251 C ARG A 29 114.665 131.513 103.371 1.00 0.00 C ATOM 252 O ARG A 29 115.035 130.363 103.591 1.00 0.00 O ATOM 253 CB ARG A 29 115.972 132.360 105.451 1.00 0.00 C ATOM 254 CG ARG A 29 116.513 133.717 105.916 1.00 0.00 C ATOM 255 CD ARG A 29 117.268 133.652 107.249 1.00 0.00 C ATOM 256 NE ARG A 29 117.965 134.914 107.551 1.00 0.00 N ATOM 257 CZ ARG A 29 117.409 136.130 107.717 1.00 0.00 C ATOM 258 NH1 ARG A 29 116.080 136.307 107.738 1.00 0.00 N ATOM 259 NH2 ARG A 29 118.204 137.198 107.856 1.00 0.00 N ATOM 0 H ARG A 29 113.341 132.781 105.356 1.00 0.00 H new ATOM 0 HA ARG A 29 115.729 133.308 103.614 1.00 0.00 H new ATOM 0 HB2 ARG A 29 115.398 131.872 106.239 1.00 0.00 H new ATOM 0 HB3 ARG A 29 116.782 131.683 105.181 1.00 0.00 H new ATOM 0 HG2 ARG A 29 117.178 134.115 105.150 1.00 0.00 H new ATOM 0 HG3 ARG A 29 115.683 134.416 106.012 1.00 0.00 H new ATOM 0 HD2 ARG A 29 116.567 133.424 108.052 1.00 0.00 H new ATOM 0 HD3 ARG A 29 117.991 132.837 107.217 1.00 0.00 H new ATOM 0 HE ARG A 29 118.979 134.862 107.645 1.00 0.00 H new ATOM 0 HH11 ARG A 29 115.457 135.507 107.626 1.00 0.00 H new ATOM 0 HH12 ARG A 29 115.692 137.242 107.866 1.00 0.00 H new ATOM 0 HH21 ARG A 29 119.218 137.085 107.836 1.00 0.00 H new ATOM 0 HH22 ARG A 29 117.796 138.124 107.982 1.00 0.00 H new ATOM 273 N ALA A 30 113.883 131.885 102.351 1.00 0.00 N ATOM 274 CA ALA A 30 113.421 131.026 101.264 1.00 0.00 C ATOM 275 C ALA A 30 113.995 131.470 99.920 1.00 0.00 C ATOM 276 O ALA A 30 113.515 130.992 98.891 1.00 0.00 O ATOM 277 CB ALA A 30 111.893 131.163 101.155 1.00 0.00 C ATOM 0 H ALA A 30 113.540 132.841 102.260 1.00 0.00 H new ATOM 0 HA ALA A 30 113.738 130.006 101.482 1.00 0.00 H new ATOM 0 HB1 ALA A 30 111.527 130.528 100.348 1.00 0.00 H new ATOM 0 HB2 ALA A 30 111.432 130.857 102.094 1.00 0.00 H new ATOM 0 HB3 ALA A 30 111.635 132.201 100.946 1.00 0.00 H new ATOM 283 N PRO A 31 115.082 132.263 99.949 1.00 0.00 N ATOM 284 CA PRO A 31 115.631 133.004 98.821 1.00 0.00 C ATOM 285 C PRO A 31 114.583 133.662 97.918 1.00 0.00 C ATOM 286 O PRO A 31 113.401 133.340 97.970 1.00 0.00 O ATOM 287 CB PRO A 31 116.650 132.098 98.165 1.00 0.00 C ATOM 288 CG PRO A 31 117.303 131.512 99.427 1.00 0.00 C ATOM 289 CD PRO A 31 116.245 131.620 100.542 1.00 0.00 C ATOM 0 HA PRO A 31 116.146 133.906 99.152 1.00 0.00 H new ATOM 0 HB2 PRO A 31 116.191 131.335 97.536 1.00 0.00 H new ATOM 0 HB3 PRO A 31 117.357 132.643 97.540 1.00 0.00 H new ATOM 0 HG2 PRO A 31 117.598 130.475 99.268 1.00 0.00 H new ATOM 0 HG3 PRO A 31 118.206 132.063 99.691 1.00 0.00 H new ATOM 0 HD2 PRO A 31 115.988 130.634 100.929 1.00 0.00 H new ATOM 0 HD3 PRO A 31 116.624 132.203 101.381 1.00 0.00 H new ATOM 297 N ARG A 32 114.975 134.597 97.054 1.00 0.00 N ATOM 298 CA ARG A 32 113.942 135.368 96.389 1.00 0.00 C ATOM 299 C ARG A 32 113.530 134.619 95.125 1.00 0.00 C ATOM 300 O ARG A 32 114.281 133.835 94.548 1.00 0.00 O ATOM 301 CB ARG A 32 114.395 136.777 96.026 1.00 0.00 C ATOM 302 CG ARG A 32 114.693 137.684 97.228 1.00 0.00 C ATOM 303 CD ARG A 32 116.073 137.544 97.888 1.00 0.00 C ATOM 304 NE ARG A 32 116.095 136.592 99.009 1.00 0.00 N ATOM 305 CZ ARG A 32 115.516 136.762 100.216 1.00 0.00 C ATOM 306 NH1 ARG A 32 114.817 137.870 100.507 1.00 0.00 N ATOM 307 NH2 ARG A 32 115.640 135.809 101.150 1.00 0.00 N ATOM 0 H ARG A 32 115.939 134.826 96.812 1.00 0.00 H new ATOM 0 HA ARG A 32 113.104 135.479 97.078 1.00 0.00 H new ATOM 0 HB2 ARG A 32 115.291 136.708 95.409 1.00 0.00 H new ATOM 0 HB3 ARG A 32 113.623 137.247 95.416 1.00 0.00 H new ATOM 0 HG2 ARG A 32 114.575 138.719 96.907 1.00 0.00 H new ATOM 0 HG3 ARG A 32 113.934 137.497 97.988 1.00 0.00 H new ATOM 0 HD2 ARG A 32 116.795 137.225 97.137 1.00 0.00 H new ATOM 0 HD3 ARG A 32 116.396 138.522 98.246 1.00 0.00 H new ATOM 0 HE ARG A 32 116.597 135.717 98.859 1.00 0.00 H new ATOM 0 HH11 ARG A 32 114.714 138.606 99.809 1.00 0.00 H new ATOM 0 HH12 ARG A 32 114.388 137.976 101.426 1.00 0.00 H new ATOM 0 HH21 ARG A 32 116.170 134.961 100.947 1.00 0.00 H new ATOM 0 HH22 ARG A 32 115.205 135.931 102.064 1.00 0.00 H new ATOM 321 N LYS A 33 112.281 134.868 94.753 1.00 0.00 N ATOM 322 CA LYS A 33 111.533 134.137 93.749 1.00 0.00 C ATOM 323 C LYS A 33 111.574 134.722 92.339 1.00 0.00 C ATOM 324 O LYS A 33 112.064 135.827 92.109 1.00 0.00 O ATOM 325 CB LYS A 33 110.107 134.019 94.296 1.00 0.00 C ATOM 326 CG LYS A 33 110.100 133.361 95.683 1.00 0.00 C ATOM 327 CD LYS A 33 110.794 131.991 95.729 1.00 0.00 C ATOM 328 CE LYS A 33 110.432 131.223 97.006 1.00 0.00 C ATOM 329 NZ LYS A 33 111.339 130.083 97.227 1.00 0.00 N ATOM 0 H LYS A 33 111.738 135.625 95.167 1.00 0.00 H new ATOM 0 HA LYS A 33 111.999 133.164 93.597 1.00 0.00 H new ATOM 0 HB2 LYS A 33 109.655 135.009 94.357 1.00 0.00 H new ATOM 0 HB3 LYS A 33 109.498 133.432 93.609 1.00 0.00 H new ATOM 0 HG2 LYS A 33 110.589 134.028 96.393 1.00 0.00 H new ATOM 0 HG3 LYS A 33 109.068 133.245 96.013 1.00 0.00 H new ATOM 0 HD2 LYS A 33 110.505 131.406 94.856 1.00 0.00 H new ATOM 0 HD3 LYS A 33 111.874 132.127 95.678 1.00 0.00 H new ATOM 0 HE2 LYS A 33 110.477 131.896 97.862 1.00 0.00 H new ATOM 0 HE3 LYS A 33 109.405 130.864 96.937 1.00 0.00 H new ATOM 0 HZ1 LYS A 33 110.822 129.315 97.700 1.00 0.00 H new ATOM 0 HZ2 LYS A 33 111.701 129.745 96.313 1.00 0.00 H new ATOM 0 HZ3 LYS A 33 112.135 130.384 97.825 1.00 0.00 H new ATOM 343 N LYS A 34 111.067 133.912 91.399 1.00 0.00 N ATOM 344 CA LYS A 34 111.132 134.108 89.953 1.00 0.00 C ATOM 345 C LYS A 34 109.976 134.890 89.378 1.00 0.00 C ATOM 346 O LYS A 34 110.110 135.541 88.348 1.00 0.00 O ATOM 347 CB LYS A 34 111.165 132.751 89.259 1.00 0.00 C ATOM 348 CG LYS A 34 112.508 132.062 89.467 1.00 0.00 C ATOM 349 CD LYS A 34 113.405 132.098 88.218 1.00 0.00 C ATOM 350 CE LYS A 34 113.932 133.497 87.850 1.00 0.00 C ATOM 351 NZ LYS A 34 112.953 134.329 87.122 1.00 0.00 N ATOM 0 H LYS A 34 110.573 133.055 91.647 1.00 0.00 H new ATOM 0 HA LYS A 34 112.037 134.689 89.776 1.00 0.00 H new ATOM 0 HB2 LYS A 34 110.365 132.121 89.648 1.00 0.00 H new ATOM 0 HB3 LYS A 34 110.980 132.880 88.193 1.00 0.00 H new ATOM 0 HG2 LYS A 34 113.030 132.540 90.296 1.00 0.00 H new ATOM 0 HG3 LYS A 34 112.337 131.025 89.754 1.00 0.00 H new ATOM 0 HD2 LYS A 34 114.255 131.434 88.377 1.00 0.00 H new ATOM 0 HD3 LYS A 34 112.844 131.701 87.372 1.00 0.00 H new ATOM 0 HE2 LYS A 34 114.228 134.015 88.762 1.00 0.00 H new ATOM 0 HE3 LYS A 34 114.828 133.389 87.239 1.00 0.00 H new ATOM 0 HZ1 LYS A 34 113.431 135.166 86.731 1.00 0.00 H new ATOM 0 HZ2 LYS A 34 112.535 133.775 86.347 1.00 0.00 H new ATOM 0 HZ3 LYS A 34 112.202 134.632 87.774 1.00 0.00 H new ATOM 365 N GLY A 35 108.852 134.768 90.056 1.00 0.00 N ATOM 366 CA GLY A 35 107.659 135.576 89.834 1.00 0.00 C ATOM 367 C GLY A 35 107.946 137.048 90.129 1.00 0.00 C ATOM 368 O GLY A 35 109.038 137.407 90.573 1.00 0.00 O ATOM 0 H GLY A 35 108.735 134.082 90.802 1.00 0.00 H new ATOM 0 HA2 GLY A 35 107.324 135.464 88.803 1.00 0.00 H new ATOM 0 HA3 GLY A 35 106.849 135.222 90.472 1.00 0.00 H new ATOM 372 N CYS A 36 106.950 137.908 89.897 1.00 0.00 N ATOM 373 CA CYS A 36 107.082 139.314 90.253 1.00 0.00 C ATOM 374 C CYS A 36 107.163 139.429 91.769 1.00 0.00 C ATOM 375 O CYS A 36 106.263 138.991 92.485 1.00 0.00 O ATOM 376 CB CYS A 36 105.953 140.216 89.738 1.00 0.00 C ATOM 377 SG CYS A 36 106.463 141.891 89.361 1.00 0.00 S ATOM 0 H CYS A 36 106.058 137.656 89.471 1.00 0.00 H new ATOM 0 HA CYS A 36 107.990 139.668 89.765 1.00 0.00 H new ATOM 0 HB2 CYS A 36 105.526 139.768 88.841 1.00 0.00 H new ATOM 0 HB3 CYS A 36 105.161 140.249 90.486 1.00 0.00 H new ATOM 382 N TRP A 37 108.241 140.052 92.237 1.00 0.00 N ATOM 383 CA TRP A 37 108.485 140.326 93.641 1.00 0.00 C ATOM 384 C TRP A 37 107.454 141.294 94.222 1.00 0.00 C ATOM 385 O TRP A 37 107.287 141.359 95.439 1.00 0.00 O ATOM 386 CB TRP A 37 109.888 140.924 93.746 1.00 0.00 C ATOM 387 CG TRP A 37 110.662 140.539 94.949 1.00 0.00 C ATOM 388 CD1 TRP A 37 111.236 139.332 95.117 1.00 0.00 C ATOM 389 CD2 TRP A 37 110.985 141.319 96.128 1.00 0.00 C ATOM 390 NE1 TRP A 37 111.862 139.289 96.346 1.00 0.00 N ATOM 391 CE2 TRP A 37 111.748 140.498 97.005 1.00 0.00 C ATOM 392 CE3 TRP A 37 110.713 142.639 96.543 1.00 0.00 C ATOM 393 CZ2 TRP A 37 112.216 140.967 98.239 1.00 0.00 C ATOM 394 CZ3 TRP A 37 111.186 143.122 97.777 1.00 0.00 C ATOM 395 CH2 TRP A 37 111.940 142.289 98.624 1.00 0.00 C ATOM 0 H TRP A 37 108.987 140.388 91.628 1.00 0.00 H new ATOM 0 HA TRP A 37 108.402 139.403 94.214 1.00 0.00 H new ATOM 0 HB2 TRP A 37 110.455 140.631 92.862 1.00 0.00 H new ATOM 0 HB3 TRP A 37 109.803 142.010 93.724 1.00 0.00 H new ATOM 0 HD1 TRP A 37 111.210 138.524 94.401 1.00 0.00 H new ATOM 0 HE1 TRP A 37 112.345 138.472 96.719 1.00 0.00 H new ATOM 0 HE3 TRP A 37 110.133 143.289 95.904 1.00 0.00 H new ATOM 0 HZ2 TRP A 37 112.784 140.318 98.889 1.00 0.00 H new ATOM 0 HZ3 TRP A 37 110.969 144.137 98.076 1.00 0.00 H new ATOM 0 HH2 TRP A 37 112.306 142.665 99.568 1.00 0.00 H new ATOM 406 N LYS A 38 106.788 142.056 93.343 1.00 0.00 N ATOM 407 CA LYS A 38 105.947 143.175 93.701 1.00 0.00 C ATOM 408 C LYS A 38 104.505 143.043 93.232 1.00 0.00 C ATOM 409 O LYS A 38 103.591 143.093 94.052 1.00 0.00 O ATOM 410 CB LYS A 38 106.589 144.390 93.036 1.00 0.00 C ATOM 411 CG LYS A 38 106.077 145.732 93.552 1.00 0.00 C ATOM 412 CD LYS A 38 104.730 146.167 92.952 1.00 0.00 C ATOM 413 CE LYS A 38 104.464 147.667 93.132 1.00 0.00 C ATOM 414 NZ LYS A 38 105.497 148.499 92.488 1.00 0.00 N ATOM 0 H LYS A 38 106.830 141.895 92.337 1.00 0.00 H new ATOM 0 HA LYS A 38 105.887 143.247 94.787 1.00 0.00 H new ATOM 0 HB2 LYS A 38 107.668 144.344 93.186 1.00 0.00 H new ATOM 0 HB3 LYS A 38 106.414 144.336 91.961 1.00 0.00 H new ATOM 0 HG2 LYS A 38 105.978 145.678 94.636 1.00 0.00 H new ATOM 0 HG3 LYS A 38 106.822 146.499 93.338 1.00 0.00 H new ATOM 0 HD2 LYS A 38 104.713 145.923 91.890 1.00 0.00 H new ATOM 0 HD3 LYS A 38 103.926 145.600 93.422 1.00 0.00 H new ATOM 0 HE2 LYS A 38 103.488 147.914 92.713 1.00 0.00 H new ATOM 0 HE3 LYS A 38 104.423 147.901 94.196 1.00 0.00 H new ATOM 0 HZ1 LYS A 38 105.076 149.399 92.181 1.00 0.00 H new ATOM 0 HZ2 LYS A 38 106.263 148.688 93.166 1.00 0.00 H new ATOM 0 HZ3 LYS A 38 105.882 147.997 91.662 1.00 0.00 H new ATOM 428 N CYS A 39 104.297 142.932 91.912 1.00 0.00 N ATOM 429 CA CYS A 39 102.951 143.050 91.356 1.00 0.00 C ATOM 430 C CYS A 39 102.124 141.775 91.544 1.00 0.00 C ATOM 431 O CYS A 39 100.903 141.817 91.404 1.00 0.00 O ATOM 432 CB CYS A 39 102.986 143.589 89.916 1.00 0.00 C ATOM 433 SG CYS A 39 102.859 142.374 88.586 1.00 0.00 S ATOM 0 H CYS A 39 105.032 142.764 91.225 1.00 0.00 H new ATOM 0 HA CYS A 39 102.412 143.801 91.934 1.00 0.00 H new ATOM 0 HB2 CYS A 39 102.171 144.304 89.801 1.00 0.00 H new ATOM 0 HB3 CYS A 39 103.916 144.142 89.783 1.00 0.00 H new ATOM 438 N GLY A 40 102.777 140.655 91.878 1.00 0.00 N ATOM 439 CA GLY A 40 102.098 139.437 92.300 1.00 0.00 C ATOM 440 C GLY A 40 101.912 138.425 91.175 1.00 0.00 C ATOM 441 O GLY A 40 101.785 137.234 91.450 1.00 0.00 O ATOM 0 H GLY A 40 103.794 140.574 91.861 1.00 0.00 H new ATOM 0 HA2 GLY A 40 102.668 138.973 93.105 1.00 0.00 H new ATOM 0 HA3 GLY A 40 101.122 139.697 92.709 1.00 0.00 H new ATOM 445 N LYS A 41 101.914 138.875 89.913 1.00 0.00 N ATOM 446 CA LYS A 41 101.916 137.963 88.779 1.00 0.00 C ATOM 447 C LYS A 41 103.243 137.218 88.730 1.00 0.00 C ATOM 448 O LYS A 41 104.200 137.581 89.409 1.00 0.00 O ATOM 449 CB LYS A 41 101.701 138.715 87.463 1.00 0.00 C ATOM 450 CG LYS A 41 100.264 139.224 87.356 1.00 0.00 C ATOM 451 CD LYS A 41 100.029 140.113 86.129 1.00 0.00 C ATOM 452 CE LYS A 41 100.180 139.331 84.817 1.00 0.00 C ATOM 453 NZ LYS A 41 99.756 140.134 83.656 1.00 0.00 N ATOM 0 H LYS A 41 101.914 139.863 89.660 1.00 0.00 H new ATOM 0 HA LYS A 41 101.096 137.256 88.906 1.00 0.00 H new ATOM 0 HB2 LYS A 41 102.394 139.554 87.401 1.00 0.00 H new ATOM 0 HB3 LYS A 41 101.922 138.057 86.623 1.00 0.00 H new ATOM 0 HG2 LYS A 41 99.585 138.372 87.315 1.00 0.00 H new ATOM 0 HG3 LYS A 41 100.016 139.786 88.257 1.00 0.00 H new ATOM 0 HD2 LYS A 41 99.030 140.546 86.181 1.00 0.00 H new ATOM 0 HD3 LYS A 41 100.737 140.942 86.141 1.00 0.00 H new ATOM 0 HE2 LYS A 41 101.219 139.028 84.691 1.00 0.00 H new ATOM 0 HE3 LYS A 41 99.586 138.419 84.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 41 99.871 139.575 82.787 1.00 0.00 H new ATOM 0 HZ2 LYS A 41 98.757 140.402 83.765 1.00 0.00 H new ATOM 0 HZ3 LYS A 41 100.340 140.992 83.596 1.00 0.00 H new ATOM 467 N GLU A 42 103.273 136.175 87.905 1.00 0.00 N ATOM 468 CA GLU A 42 104.409 135.271 87.778 1.00 0.00 C ATOM 469 C GLU A 42 104.771 134.948 86.327 1.00 0.00 C ATOM 470 O GLU A 42 105.780 134.285 86.094 1.00 0.00 O ATOM 471 CB GLU A 42 104.168 134.009 88.615 1.00 0.00 C ATOM 472 CG GLU A 42 102.975 133.206 88.090 1.00 0.00 C ATOM 473 CD GLU A 42 102.666 132.019 88.994 1.00 0.00 C ATOM 474 OE1 GLU A 42 103.391 131.009 88.871 1.00 0.00 O ATOM 475 OE2 GLU A 42 101.715 132.146 89.795 1.00 0.00 O ATOM 0 H GLU A 42 102.493 135.931 87.295 1.00 0.00 H new ATOM 0 HA GLU A 42 105.284 135.788 88.172 1.00 0.00 H new ATOM 0 HB2 GLU A 42 105.062 133.386 88.601 1.00 0.00 H new ATOM 0 HB3 GLU A 42 103.991 134.288 89.654 1.00 0.00 H new ATOM 0 HG2 GLU A 42 102.100 133.852 88.023 1.00 0.00 H new ATOM 0 HG3 GLU A 42 103.188 132.852 87.081 1.00 0.00 H new ATOM 482 N GLY A 43 104.005 135.447 85.345 1.00 0.00 N ATOM 483 CA GLY A 43 104.360 135.352 83.935 1.00 0.00 C ATOM 484 C GLY A 43 105.360 136.450 83.575 1.00 0.00 C ATOM 485 O GLY A 43 105.099 137.245 82.675 1.00 0.00 O ATOM 0 H GLY A 43 103.121 135.927 85.515 1.00 0.00 H new ATOM 0 HA2 GLY A 43 104.790 134.373 83.725 1.00 0.00 H new ATOM 0 HA3 GLY A 43 103.466 135.446 83.319 1.00 0.00 H new ATOM 489 N HIS A 44 106.473 136.478 84.320 1.00 0.00 N ATOM 490 CA HIS A 44 107.580 137.428 84.314 1.00 0.00 C ATOM 491 C HIS A 44 108.201 137.464 85.708 1.00 0.00 C ATOM 492 O HIS A 44 107.607 136.973 86.668 1.00 0.00 O ATOM 493 CB HIS A 44 107.168 138.850 83.921 1.00 0.00 C ATOM 494 CG HIS A 44 106.124 139.495 84.800 1.00 0.00 C ATOM 495 ND1 HIS A 44 104.789 139.571 84.481 1.00 0.00 N ATOM 496 CD2 HIS A 44 106.202 140.131 86.009 1.00 0.00 C ATOM 497 CE1 HIS A 44 104.210 140.298 85.454 1.00 0.00 C ATOM 498 NE2 HIS A 44 105.043 140.780 86.392 1.00 0.00 N ATOM 0 H HIS A 44 106.631 135.751 85.018 1.00 0.00 H new ATOM 0 HA HIS A 44 108.289 137.085 83.560 1.00 0.00 H new ATOM 0 HB2 HIS A 44 108.058 139.480 83.923 1.00 0.00 H new ATOM 0 HB3 HIS A 44 106.793 138.830 82.898 1.00 0.00 H new ATOM 0 HD1 HIS A 44 104.329 139.159 83.669 1.00 0.00 H new ATOM 0 HD2 HIS A 44 107.096 140.126 86.615 1.00 0.00 H new ATOM 0 HE1 HIS A 44 103.146 140.482 85.479 1.00 0.00 H new ATOM 506 N GLN A 45 109.374 138.098 85.809 1.00 0.00 N ATOM 507 CA GLN A 45 110.052 138.360 87.069 1.00 0.00 C ATOM 508 C GLN A 45 110.011 139.843 87.429 1.00 0.00 C ATOM 509 O GLN A 45 109.370 140.665 86.780 1.00 0.00 O ATOM 510 CB GLN A 45 111.481 137.793 87.034 1.00 0.00 C ATOM 511 CG GLN A 45 112.405 138.652 86.181 1.00 0.00 C ATOM 512 CD GLN A 45 113.638 137.889 85.705 1.00 0.00 C ATOM 513 OE1 GLN A 45 114.115 136.981 86.385 1.00 0.00 O ATOM 514 NE2 GLN A 45 114.152 138.246 84.527 1.00 0.00 N ATOM 0 H GLN A 45 109.883 138.448 84.997 1.00 0.00 H new ATOM 0 HA GLN A 45 109.519 137.844 87.867 1.00 0.00 H new ATOM 0 HB2 GLN A 45 111.874 137.732 88.049 1.00 0.00 H new ATOM 0 HB3 GLN A 45 111.460 136.777 86.639 1.00 0.00 H new ATOM 0 HG2 GLN A 45 111.855 139.023 85.316 1.00 0.00 H new ATOM 0 HG3 GLN A 45 112.720 139.523 86.756 1.00 0.00 H new ATOM 0 HE21 GLN A 45 113.727 139.004 83.994 1.00 0.00 H new ATOM 0 HE22 GLN A 45 114.970 137.761 84.159 1.00 0.00 H new ATOM 523 N MET A 46 110.718 140.169 88.504 1.00 0.00 N ATOM 524 CA MET A 46 110.666 141.458 89.164 1.00 0.00 C ATOM 525 C MET A 46 111.326 142.530 88.291 1.00 0.00 C ATOM 526 O MET A 46 110.831 143.651 88.189 1.00 0.00 O ATOM 527 CB MET A 46 111.281 141.263 90.560 1.00 0.00 C ATOM 528 CG MET A 46 112.812 141.253 90.598 1.00 0.00 C ATOM 529 SD MET A 46 113.519 141.062 92.259 1.00 0.00 S ATOM 530 CE MET A 46 113.168 142.688 92.979 1.00 0.00 C ATOM 0 H MET A 46 111.363 139.518 88.952 1.00 0.00 H new ATOM 0 HA MET A 46 109.650 141.829 89.302 1.00 0.00 H new ATOM 0 HB2 MET A 46 110.922 142.058 91.213 1.00 0.00 H new ATOM 0 HB3 MET A 46 110.916 140.322 90.973 1.00 0.00 H new ATOM 0 HG2 MET A 46 113.174 140.441 89.967 1.00 0.00 H new ATOM 0 HG3 MET A 46 113.180 142.183 90.164 1.00 0.00 H new ATOM 0 HE1 MET A 46 113.652 142.767 93.953 1.00 0.00 H new ATOM 0 HE2 MET A 46 113.550 143.468 92.320 1.00 0.00 H new ATOM 0 HE3 MET A 46 112.091 142.809 93.098 1.00 0.00 H new ATOM 540 N LYS A 47 112.421 142.148 87.624 1.00 0.00 N ATOM 541 CA LYS A 47 113.126 142.967 86.651 1.00 0.00 C ATOM 542 C LYS A 47 112.215 143.255 85.458 1.00 0.00 C ATOM 543 O LYS A 47 111.934 144.408 85.140 1.00 0.00 O ATOM 544 CB LYS A 47 114.423 142.273 86.189 1.00 0.00 C ATOM 545 CG LYS A 47 115.157 141.503 87.298 1.00 0.00 C ATOM 546 CD LYS A 47 116.647 141.324 86.977 1.00 0.00 C ATOM 547 CE LYS A 47 116.866 140.475 85.718 1.00 0.00 C ATOM 548 NZ LYS A 47 118.299 140.282 85.435 1.00 0.00 N ATOM 0 H LYS A 47 112.848 141.231 87.756 1.00 0.00 H new ATOM 0 HA LYS A 47 113.400 143.911 87.121 1.00 0.00 H new ATOM 0 HB2 LYS A 47 114.184 141.582 85.380 1.00 0.00 H new ATOM 0 HB3 LYS A 47 115.097 143.025 85.777 1.00 0.00 H new ATOM 0 HG2 LYS A 47 115.050 142.036 88.243 1.00 0.00 H new ATOM 0 HG3 LYS A 47 114.693 140.525 87.430 1.00 0.00 H new ATOM 0 HD2 LYS A 47 117.108 142.302 86.839 1.00 0.00 H new ATOM 0 HD3 LYS A 47 117.146 140.852 87.824 1.00 0.00 H new ATOM 0 HE2 LYS A 47 116.386 139.505 85.845 1.00 0.00 H new ATOM 0 HE3 LYS A 47 116.388 140.958 84.866 1.00 0.00 H new ATOM 0 HZ1 LYS A 47 118.409 139.704 84.578 1.00 0.00 H new ATOM 0 HZ2 LYS A 47 118.752 141.207 85.289 1.00 0.00 H new ATOM 0 HZ3 LYS A 47 118.749 139.799 86.238 1.00 0.00 H new ATOM 562 N ASP A 48 111.758 142.175 84.821 1.00 0.00 N ATOM 563 CA ASP A 48 110.919 142.148 83.633 1.00 0.00 C ATOM 564 C ASP A 48 109.710 143.072 83.741 1.00 0.00 C ATOM 565 O ASP A 48 109.391 143.777 82.786 1.00 0.00 O ATOM 566 CB ASP A 48 110.388 140.722 83.456 1.00 0.00 C ATOM 567 CG ASP A 48 111.413 139.714 82.948 1.00 0.00 C ATOM 568 OD1 ASP A 48 112.619 140.049 82.940 1.00 0.00 O ATOM 569 OD2 ASP A 48 110.972 138.586 82.643 1.00 0.00 O ATOM 0 H ASP A 48 111.983 141.235 85.148 1.00 0.00 H new ATOM 0 HA ASP A 48 111.530 142.481 82.794 1.00 0.00 H new ATOM 0 HB2 ASP A 48 110.000 140.373 84.413 1.00 0.00 H new ATOM 0 HB3 ASP A 48 109.548 140.746 82.761 1.00 0.00 H new ATOM 574 N CYS A 49 109.020 143.019 84.887 1.00 0.00 N ATOM 575 CA CYS A 49 107.729 143.659 85.065 1.00 0.00 C ATOM 576 C CYS A 49 107.732 145.137 84.667 1.00 0.00 C ATOM 577 O CYS A 49 108.465 145.939 85.245 1.00 0.00 O ATOM 578 CB CYS A 49 107.245 143.502 86.499 1.00 0.00 C ATOM 579 SG CYS A 49 105.540 144.085 86.724 1.00 0.00 S ATOM 0 H CYS A 49 109.351 142.526 85.716 1.00 0.00 H new ATOM 0 HA CYS A 49 107.039 143.151 84.391 1.00 0.00 H new ATOM 0 HB2 CYS A 49 107.308 142.453 86.788 1.00 0.00 H new ATOM 0 HB3 CYS A 49 107.906 144.056 87.165 1.00 0.00 H new ATOM 584 N THR A 50 106.868 145.491 83.710 1.00 0.00 N ATOM 585 CA THR A 50 106.624 146.863 83.287 1.00 0.00 C ATOM 586 C THR A 50 105.591 147.511 84.216 1.00 0.00 C ATOM 587 O THR A 50 104.546 147.981 83.771 1.00 0.00 O ATOM 588 CB THR A 50 106.176 146.868 81.817 1.00 0.00 C ATOM 589 OG1 THR A 50 105.019 146.071 81.666 1.00 0.00 O ATOM 590 CG2 THR A 50 107.280 146.337 80.897 1.00 0.00 C ATOM 0 H THR A 50 106.307 144.809 83.198 1.00 0.00 H new ATOM 0 HA THR A 50 107.537 147.454 83.356 1.00 0.00 H new ATOM 0 HB THR A 50 105.958 147.898 81.536 1.00 0.00 H new ATOM 0 HG1 THR A 50 104.287 146.454 82.193 1.00 0.00 H new ATOM 0 HG21 THR A 50 106.932 146.353 79.864 1.00 0.00 H new ATOM 0 HG22 THR A 50 108.166 146.965 80.991 1.00 0.00 H new ATOM 0 HG23 THR A 50 107.529 145.314 81.180 1.00 0.00 H new ATOM 598 N GLU A 51 105.896 147.519 85.519 1.00 0.00 N ATOM 599 CA GLU A 51 105.177 148.236 86.554 1.00 0.00 C ATOM 600 C GLU A 51 105.794 149.629 86.722 1.00 0.00 C ATOM 601 O GLU A 51 105.083 150.597 86.983 1.00 0.00 O ATOM 602 CB GLU A 51 105.213 147.408 87.848 1.00 0.00 C ATOM 603 CG GLU A 51 106.626 147.119 88.382 1.00 0.00 C ATOM 604 CD GLU A 51 106.583 146.299 89.662 1.00 0.00 C ATOM 605 OE1 GLU A 51 106.271 145.093 89.561 1.00 0.00 O ATOM 606 OE2 GLU A 51 106.853 146.904 90.720 1.00 0.00 O ATOM 0 H GLU A 51 106.691 146.997 85.888 1.00 0.00 H new ATOM 0 HA GLU A 51 104.130 148.377 86.284 1.00 0.00 H new ATOM 0 HB2 GLU A 51 104.649 147.935 88.617 1.00 0.00 H new ATOM 0 HB3 GLU A 51 104.704 146.460 87.672 1.00 0.00 H new ATOM 0 HG2 GLU A 51 107.199 146.584 87.625 1.00 0.00 H new ATOM 0 HG3 GLU A 51 107.145 148.059 88.569 1.00 0.00 H new ATOM 613 N ARG A 52 107.119 149.721 86.549 1.00 0.00 N ATOM 614 CA ARG A 52 107.878 150.958 86.548 1.00 0.00 C ATOM 615 C ARG A 52 107.616 151.716 85.245 1.00 0.00 C ATOM 616 O ARG A 52 107.287 152.900 85.254 1.00 0.00 O ATOM 617 CB ARG A 52 109.373 150.622 86.646 1.00 0.00 C ATOM 618 CG ARG A 52 109.764 149.755 87.852 1.00 0.00 C ATOM 619 CD ARG A 52 111.264 149.428 87.815 1.00 0.00 C ATOM 620 NE ARG A 52 111.658 148.804 86.540 1.00 0.00 N ATOM 621 CZ ARG A 52 111.382 147.543 86.162 1.00 0.00 C ATOM 622 NH1 ARG A 52 110.879 146.651 87.027 1.00 0.00 N ATOM 623 NH2 ARG A 52 111.608 147.174 84.895 1.00 0.00 N ATOM 0 H ARG A 52 107.705 148.899 86.401 1.00 0.00 H new ATOM 0 HA ARG A 52 107.578 151.577 87.394 1.00 0.00 H new ATOM 0 HB2 ARG A 52 109.675 150.107 85.734 1.00 0.00 H new ATOM 0 HB3 ARG A 52 109.938 151.553 86.688 1.00 0.00 H new ATOM 0 HG2 ARG A 52 109.522 150.278 88.777 1.00 0.00 H new ATOM 0 HG3 ARG A 52 109.184 148.832 87.847 1.00 0.00 H new ATOM 0 HD2 ARG A 52 111.839 150.342 87.965 1.00 0.00 H new ATOM 0 HD3 ARG A 52 111.510 148.758 88.639 1.00 0.00 H new ATOM 0 HE ARG A 52 112.187 149.380 85.885 1.00 0.00 H new ATOM 0 HH11 ARG A 52 110.698 146.923 87.993 1.00 0.00 H new ATOM 0 HH12 ARG A 52 110.677 145.700 86.719 1.00 0.00 H new ATOM 0 HH21 ARG A 52 111.986 147.847 84.228 1.00 0.00 H new ATOM 0 HH22 ARG A 52 111.402 146.220 84.597 1.00 0.00 H new ATOM 637 N GLN A 53 107.822 151.008 84.131 1.00 0.00 N ATOM 638 CA GLN A 53 107.847 151.519 82.773 1.00 0.00 C ATOM 639 C GLN A 53 106.437 151.511 82.185 1.00 0.00 C ATOM 640 O GLN A 53 105.795 150.441 82.268 1.00 0.00 O ATOM 641 CB GLN A 53 108.784 150.625 81.949 1.00 0.00 C ATOM 642 CG GLN A 53 110.217 150.664 82.500 1.00 0.00 C ATOM 643 CD GLN A 53 111.134 149.658 81.810 1.00 0.00 C ATOM 644 OE1 GLN A 53 111.693 148.780 82.465 1.00 0.00 O ATOM 645 NE2 GLN A 53 111.298 149.782 80.492 1.00 0.00 N ATOM 646 OXT GLN A 53 106.034 152.567 81.652 1.00 0.00 O ATOM 0 H GLN A 53 107.985 150.002 84.164 1.00 0.00 H new ATOM 0 HA GLN A 53 108.208 152.547 82.758 1.00 0.00 H new ATOM 0 HB2 GLN A 53 108.415 149.599 81.960 1.00 0.00 H new ATOM 0 HB3 GLN A 53 108.782 150.953 80.909 1.00 0.00 H new ATOM 0 HG2 GLN A 53 110.624 151.667 82.375 1.00 0.00 H new ATOM 0 HG3 GLN A 53 110.197 150.459 83.570 1.00 0.00 H new ATOM 0 HE21 GLN A 53 110.816 150.525 79.986 1.00 0.00 H new ATOM 0 HE22 GLN A 53 111.906 149.134 79.991 1.00 0.00 H new TER 655 GLN A 53 HETATM 656 ZN ZN A 54 108.417 134.552 102.690 1.00 0.00 ZN HETATM 657 ZN ZN A 55 104.925 142.265 87.765 1.00 0.00 ZN