HEADER ELECTRON TRANSPORT(IRON) 26-AUG-91 8RXN 8RXN 2 COMPND RUBREDOXIN 8RXN 3 SOURCE (DESULFOVIBRIO VULGARIS) 8RXN 4 AUTHOR Z.DAUTER,L.SIEKER,K.WILSON 8RXN 5 REVDAT 1 31-OCT-93 8RXN 0 8RXN 6 JRNL AUTH Z.DAUTER,L.C.SIEKER,K.S.WILSON 8RXN 7 JRNL TITL REFINEMENT OF RUBREDOXIN FROM DESULFOVIBRIO 8RXN 8 JRNL TITL 2 VULGARIS AT 1.0 ANGSTROMS WITH AND WITHOUT 8RXN 9 JRNL TITL 3 RESTRAINTS 8RXN 10 JRNL REF ACTA CRYSTALLOGR.,SECT.B V. 48 42 1992 8RXN 11 JRNL REFN ASTM ASBSDK DK ISSN 0108-7681 622 8RXN 12 REMARK 1 8RXN 13 REMARK 2 8RXN 14 REMARK 2 RESOLUTION. 1.0 ANGSTROMS. 8RXN 15 REMARK 3 8RXN 16 REMARK 3 REFINEMENT. 8RXN 17 REMARK 3 PROGRAM PROLSQ 8RXN 18 REMARK 3 AUTHORS KONNERT,HENDRICKSON 8RXN 19 REMARK 3 R VALUE 0.147 8RXN 20 REMARK 3 RMSD BOND DISTANCES 0.035 ANGSTROMS 8RXN 21 REMARK 3 RMSD BOND ANGLE DISTANCES 0.040 ANGSTROMS 8RXN 22 REMARK 4 8RXN 23 REMARK 4 THE SIDECHAIN OF LYS A 2 IS UNCERTAIN. THEREFORE, THE 8RXN 24 REMARK 4 OCCUPANCY IS LISTED AS 0.00. 8RXN 25 SEQRES 1 A 52 MET LYS LYS TYR VAL CYS THR VAL CYS GLY TYR GLU TYR 8RXN 26 SEQRES 2 A 52 ASP PRO ALA GLU GLY ASP PRO ASP ASN GLY VAL LYS PRO 8RXN 27 SEQRES 3 A 52 GLY THR SER PHE ASP ASP LEU PRO ALA ASP TRP VAL CYS 8RXN 28 SEQRES 4 A 52 PRO VAL CYS GLY ALA PRO LYS SER GLU PHE GLU ALA ALA 8RXN 29 HET FE A 55 1 FE(II) ION 8RXN 30 HET SO4 A 56 5 SULFATE 8RXN 31 FORMUL 2 FE FE1 ++ 8RXN 32 FORMUL 3 SO4 O4 S1 8RXN 33 FORMUL 4 HOH *102(H2 O1) 8RXN 34 CRYST1 19.970 41.450 24.410 90.00 108.30 90.00 P 21 2 8RXN 35 ORIGX1 1.000000 0.000000 0.000000 0.00000 8RXN 36 ORIGX2 0.000000 1.000000 0.000000 0.00000 8RXN 37 ORIGX3 0.000000 0.000000 1.000000 0.00000 8RXN 38 SCALE1 0.050075 0.000000 0.016561 0.00000 8RXN 39 SCALE2 0.000000 0.024125 0.000000 0.00000 8RXN 40 SCALE3 0.000000 0.000000 0.043149 0.00000 8RXN 41 ATOM 1 N MET A 1 -3.355 -14.918 -2.855 1.00 29.52 8RXN 42 ATOM 2 CA MET A 1 -2.048 -14.148 -2.715 1.00 15.66 8RXN 43 ATOM 3 C MET A 1 -2.260 -12.585 -2.797 1.00 17.06 8RXN 44 ATOM 4 O MET A 1 -1.293 -11.859 -3.165 1.00 21.56 8RXN 45 ATOM 5 CB MET A 1 -1.193 -14.601 -3.918 1.00 15.62 8RXN 46 ATOM 6 CG MET A 1 -0.752 -15.988 -3.611 1.00 17.49 8RXN 47 ATOM 7 SD MET A 1 0.794 -15.907 -2.656 1.00 17.28 8RXN 48 ATOM 8 CE MET A 1 0.549 -17.448 -1.718 1.00 20.05 8RXN 49 ATOM 9 N LYS A 2 -3.466 -12.172 -2.488 1.00 11.84 8RXN 50 ATOM 10 CA LYS A 2 -3.914 -10.773 -2.455 1.00 14.05 8RXN 51 ATOM 11 C LYS A 2 -3.066 -10.040 -1.311 1.00 10.52 8RXN 52 ATOM 12 O LYS A 2 -2.981 -10.450 -0.176 1.00 10.73 8RXN 53 ATOM 13 CB LYS A 2 -5.356 -10.618 -2.081 1.00 16.02 8RXN 54 ATOM 14 CG LYS A 2 -5.780 -9.056 -2.229 1.00 30.55 8RXN 55 ATOM 15 CD LYS A 2 -7.196 -8.986 -2.671 0.00 99.00 8RXN 56 ATOM 16 CE LYS A 2 -7.213 -8.355 -4.069 0.00 99.00 8RXN 57 ATOM 17 NZ LYS A 2 -7.406 -9.340 -5.145 0.00 99.00 8RXN 58 ATOM 18 N LYS A 3 -2.389 -8.971 -1.725 1.00 11.27 8RXN 59 ATOM 19 CA LYS A 3 -1.525 -8.171 -0.874 1.00 9.31 8RXN 60 ATOM 20 C LYS A 3 -2.417 -7.058 -0.278 1.00 7.99 8RXN 61 ATOM 21 O LYS A 3 -3.349 -6.623 -0.763 1.00 8.85 8RXN 62 ATOM 22 CB LYS A 3 -0.396 -7.528 -1.664 1.00 10.66 8RXN 63 ATOM 23 CG LYS A 3 0.501 -8.558 -2.386 1.00 15.44 8RXN 64 ATOM 24 CD LYS A 3 1.652 -7.918 -3.132 1.00 31.58 8RXN 65 ATOM 25 CE LYS A 3 1.179 -7.088 -4.318 1.00 29.39 8RXN 66 ATOM 26 NZ LYS A 3 0.349 -7.799 -5.276 1.00 21.72 8RXN 67 ATOM 27 N TYR A 4 -1.956 -6.716 0.964 1.00 6.67 8RXN 68 ATOM 28 CA TYR A 4 -2.675 -5.652 1.740 1.00 6.62 8RXN 69 ATOM 29 C TYR A 4 -1.658 -4.658 2.206 1.00 6.37 8RXN 70 ATOM 30 O TYR A 4 -0.535 -5.009 2.576 1.00 8.70 8RXN 71 ATOM 31 CB TYR A 4 -3.446 -6.263 2.931 1.00 6.69 8RXN 72 ATOM 32 CG TYR A 4 -4.705 -6.886 2.589 1.00 7.77 8RXN 73 ATOM 33 CD1 TYR A 4 -4.701 -8.142 1.947 1.00 7.82 8RXN 74 ATOM 34 CD2 TYR A 4 -5.905 -6.277 2.900 1.00 9.85 8RXN 75 ATOM 35 CE1 TYR A 4 -5.918 -8.731 1.612 1.00 10.56 8RXN 76 ATOM 36 CE2 TYR A 4 -7.140 -6.878 2.564 1.00 13.81 8RXN 77 ATOM 37 CZ TYR A 4 -7.057 -8.128 1.876 1.00 11.23 8RXN 78 ATOM 38 OH TYR A 4 -8.276 -8.715 1.555 1.00 22.37 8RXN 79 ATOM 39 N VAL A 5 -2.032 -3.381 2.225 1.00 5.63 8RXN 80 ATOM 40 CA VAL A 5 -1.114 -2.331 2.624 1.00 5.35 8RXN 81 ATOM 41 C VAL A 5 -1.607 -1.608 3.852 1.00 5.23 8RXN 82 ATOM 42 O VAL A 5 -2.742 -1.309 4.000 1.00 6.08 8RXN 83 ATOM 43 CB VAL A 5 -0.919 -1.337 1.406 1.00 8.57 8RXN 84 ATOM 44 CG1 VAL A 5 -2.136 -0.671 1.056 1.00 13.23 8RXN 85 ATOM 45 CG2 VAL A 5 0.167 -0.332 1.681 1.00 11.73 8RXN 86 ATOM 46 N CYS A 6 -0.615 -1.359 4.710 1.00 5.10 8RXN 87 ATOM 47 CA CYS A 6 -0.864 -0.608 5.982 1.00 4.42 8RXN 88 ATOM 48 C CYS A 6 -1.072 0.855 5.644 1.00 4.72 8RXN 89 ATOM 49 O CYS A 6 -0.163 1.474 5.028 1.00 5.90 8RXN 90 ATOM 50 CB CYS A 6 0.351 -0.776 6.844 1.00 5.46 8RXN 91 ATOM 51 SG CYS A 6 0.217 0.120 8.404 1.00 5.21 8RXN 92 ATOM 52 N THR A 7 -2.208 1.392 5.966 1.00 4.42 8RXN 93 ATOM 53 CA THR A 7 -2.523 2.818 5.652 1.00 4.88 8RXN 94 ATOM 54 C THR A 7 -1.866 3.770 6.650 1.00 5.07 8RXN 95 ATOM 55 O THR A 7 -2.040 5.018 6.475 1.00 5.76 8RXN 96 ATOM 56 CB THR A 7 -4.022 3.052 5.504 1.00 6.31 8RXN 97 ATOM 57 OG1 THR A 7 -4.657 2.926 6.813 1.00 7.05 8RXN 98 ATOM 58 CG2 THR A 7 -4.631 2.206 4.416 1.00 8.23 8RXN 99 ATOM 59 N VAL A 8 -1.151 3.287 7.604 1.00 5.01 8RXN 100 ATOM 60 CA VAL A 8 -0.380 4.103 8.532 1.00 5.04 8RXN 101 ATOM 61 C VAL A 8 1.009 4.276 7.895 1.00 5.83 8RXN 102 ATOM 62 O VAL A 8 1.465 5.447 7.748 1.00 7.51 8RXN 103 ATOM 63 CB VAL A 8 -0.351 3.506 9.939 1.00 5.39 8RXN 104 ATOM 64 CG1 VAL A 8 0.564 4.291 10.887 1.00 7.77 8RXN 105 ATOM 65 CG2 VAL A 8 -1.749 3.445 10.486 1.00 7.83 8RXN 106 ATOM 66 N CYS A 9 1.746 3.220 7.585 1.00 5.27 8RXN 107 ATOM 67 CA CYS A 9 3.106 3.302 7.153 1.00 5.98 8RXN 108 ATOM 68 C CYS A 9 3.465 2.815 5.796 1.00 6.08 8RXN 109 ATOM 69 O CYS A 9 4.603 3.058 5.394 1.00 8.32 8RXN 110 ATOM 70 CB CYS A 9 4.055 2.565 8.144 1.00 6.20 8RXN 111 ATOM 71 SG CYS A 9 3.982 0.766 8.019 1.00 6.22 8RXN 112 ATOM 72 N GLY A 10 2.560 2.173 5.118 1.00 5.88 8RXN 113 ATOM 73 CA GLY A 10 2.856 1.682 3.785 1.00 6.73 8RXN 114 ATOM 74 C GLY A 10 3.432 0.281 3.758 1.00 8.02 8RXN 115 ATOM 75 O GLY A 10 3.684 -0.180 2.565 1.00 9.55 8RXN 116 ATOM 76 N TYR A 11 3.678 -0.385 4.810 1.00 5.99 8RXN 117 ATOM 77 CA TYR A 11 4.159 -1.801 4.696 1.00 6.33 8RXN 118 ATOM 78 C TYR A 11 3.111 -2.575 3.995 1.00 5.73 8RXN 119 ATOM 79 O TYR A 11 1.902 -2.424 4.166 1.00 7.54 8RXN 120 ATOM 80 CB TYR A 11 4.269 -2.305 6.122 1.00 7.57 8RXN 121 ATOM 81 CG TYR A 11 4.369 -3.847 6.205 1.00 6.45 8RXN 122 ATOM 82 CD1 TYR A 11 5.626 -4.434 6.100 1.00 8.73 8RXN 123 ATOM 83 CD2 TYR A 11 3.305 -4.593 6.476 1.00 7.49 8RXN 124 ATOM 84 CE1 TYR A 11 5.725 -5.884 6.192 1.00 8.84 8RXN 125 ATOM 85 CE2 TYR A 11 3.359 -6.000 6.558 1.00 8.42 8RXN 126 ATOM 86 CZ TYR A 11 4.526 -6.567 6.434 1.00 10.17 8RXN 127 ATOM 87 OH TYR A 11 4.651 -7.969 6.553 1.00 11.99 8RXN 128 ATOM 88 N GLU A 12 3.604 -3.522 3.148 1.00 6.88 8RXN 129 ATOM 89 CA GLU A 12 2.716 -4.408 2.413 1.00 6.91 8RXN 130 ATOM 90 C GLU A 12 2.871 -5.848 2.920 1.00 7.47 8RXN 131 ATOM 91 O GLU A 12 3.980 -6.371 3.017 1.00 8.92 8RXN 132 ATOM 92 CB GLU A 12 3.060 -4.435 0.921 1.00 12.51 8RXN 133 ATOM 93 CG AGLU A 12 2.405 -3.167 0.125 0.50 21.56 8RXN 134 ATOM 94 CG BGLU A 12 1.975 -5.024 -0.019 0.50 14.47 8RXN 135 ATOM 95 CD AGLU A 12 2.392 -3.692 -1.357 0.50 21.42 8RXN 136 ATOM 96 CD BGLU A 12 2.207 -4.751 -1.500 0.50 23.91 8RXN 137 ATOM 97 OE1AGLU A 12 1.494 -4.396 -1.760 0.50 35.70 8RXN 138 ATOM 98 OE1BGLU A 12 3.297 -5.137 -1.915 0.50 18.81 8RXN 139 ATOM 99 OE2AGLU A 12 3.430 -3.301 -1.879 0.50 31.38 8RXN 140 ATOM 100 OE2BGLU A 12 1.348 -4.193 -2.193 0.50 40.11 8RXN 141 ATOM 101 N TYR A 13 1.724 -6.371 3.339 1.00 6.45 8RXN 142 ATOM 102 CA TYR A 13 1.670 -7.812 3.753 1.00 6.62 8RXN 143 ATOM 103 C TYR A 13 1.567 -8.594 2.374 1.00 6.21 8RXN 144 ATOM 104 O TYR A 13 0.706 -8.402 1.647 1.00 7.79 8RXN 145 ATOM 105 CB TYR A 13 0.475 -8.150 4.655 1.00 7.34 8RXN 146 ATOM 106 CG TYR A 13 0.503 -9.639 4.922 1.00 6.29 8RXN 147 ATOM 107 CD1 TYR A 13 1.426 -10.140 5.807 1.00 6.46 8RXN 148 ATOM 108 CD2 TYR A 13 -0.300 -10.499 4.264 1.00 5.91 8RXN 149 ATOM 109 CE1 TYR A 13 1.540 -11.512 6.017 1.00 7.35 8RXN 150 ATOM 110 CE2 TYR A 13 -0.229 -11.893 4.501 1.00 6.46 8RXN 151 ATOM 111 CZ TYR A 13 0.698 -12.375 5.336 1.00 6.61 8RXN 152 ATOM 112 OH TYR A 13 0.865 -13.704 5.576 1.00 7.69 8RXN 153 ATOM 113 N ASP A 14 2.536 -9.487 2.264 1.00 6.37 8RXN 154 ATOM 114 CA ASP A 14 2.644 -10.339 1.048 1.00 6.00 8RXN 155 ATOM 115 C ASP A 14 2.478 -11.810 1.493 1.00 6.08 8RXN 156 ATOM 116 O ASP A 14 3.387 -12.350 2.092 1.00 6.35 8RXN 157 ATOM 117 CB ASP A 14 4.024 -10.114 0.460 1.00 8.41 8RXN 158 ATOM 118 CG ASP A 14 4.274 -11.031 -0.748 1.00 8.43 8RXN 159 ATOM 119 OD1 ASP A 14 3.401 -11.747 -1.174 1.00 9.68 8RXN 160 ATOM 120 OD2 ASP A 14 5.471 -10.911 -1.175 1.00 10.18 8RXN 161 ATOM 121 N PRO A 15 1.338 -12.368 1.129 1.00 6.92 8RXN 162 ATOM 122 CA PRO A 15 1.094 -13.778 1.550 1.00 6.55 8RXN 163 ATOM 123 C PRO A 15 2.152 -14.696 1.100 1.00 7.39 8RXN 164 ATOM 124 O PRO A 15 2.405 -15.703 1.813 1.00 9.58 8RXN 165 ATOM 125 CB PRO A 15 -0.226 -14.104 0.943 1.00 9.40 8RXN 166 ATOM 126 CG APRO A 15 -0.953 -12.833 0.678 0.75 9.63 8RXN 167 ATOM 127 CG BPRO A 15 -0.417 -13.111 -0.209 0.25 13.68 8RXN 168 ATOM 128 CD PRO A 15 0.209 -11.859 0.421 1.00 8.22 8RXN 169 ATOM 129 N ALA A 16 2.839 -14.506 -0.001 1.00 6.78 8RXN 170 ATOM 130 CA ALA A 16 3.893 -15.422 -0.429 1.00 7.16 8RXN 171 ATOM 131 C ALA A 16 5.026 -15.445 0.475 1.00 8.12 8RXN 172 ATOM 132 O ALA A 16 5.747 -16.468 0.651 1.00 9.10 8RXN 173 ATOM 133 CB ALA A 16 4.412 -15.113 -1.839 1.00 8.38 8RXN 174 ATOM 134 N GLU A 17 5.302 -14.363 1.253 1.00 7.76 8RXN 175 ATOM 135 CA GLU A 17 6.386 -14.265 2.185 1.00 7.50 8RXN 176 ATOM 136 C GLU A 17 5.964 -14.529 3.608 1.00 7.81 8RXN 177 ATOM 137 O GLU A 17 6.764 -14.966 4.395 1.00 9.28 8RXN 178 ATOM 138 CB GLU A 17 7.012 -12.876 2.186 1.00 10.95 8RXN 179 ATOM 139 CG GLU A 17 7.957 -12.672 0.980 1.00 15.82 8RXN 180 ATOM 140 CD GLU A 17 8.386 -11.227 0.860 1.00 54.77 8RXN 181 ATOM 141 OE1 GLU A 17 8.175 -10.537 1.883 1.00 43.62 8RXN 182 ATOM 142 OE2 GLU A 17 8.887 -10.876 -0.199 1.00 67.20 8RXN 183 ATOM 143 N GLY A 18 4.678 -14.257 3.893 1.00 7.33 8RXN 184 ATOM 144 CA GLY A 18 4.250 -14.442 5.308 1.00 7.87 8RXN 185 ATOM 145 C GLY A 18 4.933 -13.442 6.173 1.00 6.26 8RXN 186 ATOM 146 O GLY A 18 5.304 -12.324 5.791 1.00 8.38 8RXN 187 ATOM 147 N ASP A 19 5.155 -13.815 7.436 1.00 5.96 8RXN 188 ATOM 148 CA ASP A 19 5.843 -12.945 8.414 1.00 6.16 8RXN 189 ATOM 149 C ASP A 19 6.401 -13.914 9.505 1.00 6.02 8RXN 190 ATOM 150 O ASP A 19 5.852 -14.023 10.571 1.00 6.18 8RXN 191 ATOM 151 CB ASP A 19 4.844 -11.963 9.022 1.00 6.26 8RXN 192 ATOM 152 CG ASP A 19 5.509 -11.009 9.948 1.00 7.46 8RXN 193 ATOM 153 OD1 ASP A 19 6.673 -10.766 9.863 1.00 12.76 8RXN 194 ATOM 154 OD2 ASP A 19 4.757 -10.478 10.798 1.00 9.14 8RXN 195 ATOM 155 N PRO A 20 7.493 -14.574 9.129 1.00 6.42 8RXN 196 ATOM 156 CA PRO A 20 8.058 -15.619 10.008 1.00 5.89 8RXN 197 ATOM 157 C PRO A 20 8.283 -15.231 11.411 1.00 6.75 8RXN 198 ATOM 158 O PRO A 20 8.005 -15.995 12.353 1.00 7.11 8RXN 199 ATOM 159 CB PRO A 20 9.260 -16.135 9.249 1.00 6.86 8RXN 200 ATOM 160 CG PRO A 20 8.888 -15.902 7.809 1.00 7.52 8RXN 201 ATOM 161 CD PRO A 20 8.187 -14.552 7.823 1.00 7.10 8RXN 202 ATOM 162 N ASP A 21 8.842 -14.016 11.631 1.00 6.65 8RXN 203 ATOM 163 CA ASP A 21 9.160 -13.622 13.013 1.00 9.13 8RXN 204 ATOM 164 C ASP A 21 7.936 -13.433 13.851 1.00 9.24 8RXN 205 ATOM 165 O ASP A 21 8.144 -13.318 15.069 1.00 14.03 8RXN 206 ATOM 166 CB ASP A 21 10.113 -12.554 13.148 1.00 19.60 8RXN 207 ATOM 167 CG AASP A 21 11.340 -12.321 12.459 0.50 15.47 8RXN 208 ATOM 168 CG BASP A 21 9.979 -11.250 12.642 0.50 11.76 8RXN 209 ATOM 169 OD1AASP A 21 12.050 -13.303 12.228 0.50 18.04 8RXN 210 ATOM 170 OD1BASP A 21 8.877 -10.839 12.283 0.50 19.11 8RXN 211 ATOM 171 OD2AASP A 21 11.701 -11.132 12.164 0.50 30.87 8RXN 212 ATOM 172 OD2BASP A 21 11.050 -10.624 12.662 0.50 19.16 8RXN 213 ATOM 173 N ASN A 22 6.769 -13.359 13.302 1.00 6.94 8RXN 214 ATOM 174 CA ASN A 22 5.583 -13.255 14.061 1.00 8.41 8RXN 215 ATOM 175 C ASN A 22 4.768 -14.536 13.979 1.00 8.61 8RXN 216 ATOM 176 O ASN A 22 3.577 -14.531 14.237 1.00 11.22 8RXN 217 ATOM 177 CB ASN A 22 4.731 -11.997 13.783 1.00 10.61 8RXN 218 ATOM 178 CG ASN A 22 5.445 -10.742 14.200 1.00 14.24 8RXN 219 ATOM 179 OD1 ASN A 22 5.683 -10.591 15.451 1.00 17.92 8RXN 220 ATOM 180 ND2 ASN A 22 5.802 -9.930 13.256 1.00 16.11 8RXN 221 ATOM 181 N GLY A 23 5.375 -15.655 13.616 1.00 7.01 8RXN 222 ATOM 182 CA GLY A 23 4.717 -16.919 13.556 1.00 7.31 8RXN 223 ATOM 183 C GLY A 23 3.809 -17.210 12.436 1.00 7.41 8RXN 224 ATOM 184 O GLY A 23 2.868 -18.018 12.497 1.00 7.86 8RXN 225 ATOM 185 N VAL A 24 4.063 -16.497 11.301 1.00 6.09 8RXN 226 ATOM 186 CA VAL A 24 3.221 -16.605 10.141 1.00 6.15 8RXN 227 ATOM 187 C VAL A 24 4.038 -17.134 8.981 1.00 5.97 8RXN 228 ATOM 188 O VAL A 24 4.922 -16.475 8.453 1.00 6.87 8RXN 229 ATOM 189 CB VAL A 24 2.597 -15.235 9.790 1.00 6.86 8RXN 230 ATOM 190 CG1 VAL A 24 1.758 -15.367 8.532 1.00 8.37 8RXN 231 ATOM 191 CG2 VAL A 24 1.763 -14.650 10.935 1.00 8.72 8RXN 232 ATOM 192 N LYS A 25 3.780 -18.412 8.648 1.00 6.61 8RXN 233 ATOM 193 CA LYS A 25 4.568 -19.021 7.576 1.00 6.48 8RXN 234 ATOM 194 C LYS A 25 4.222 -18.547 6.202 1.00 6.32 8RXN 235 ATOM 195 O LYS A 25 3.109 -18.104 5.923 1.00 7.30 8RXN 236 ATOM 196 CB LYS A 25 4.528 -20.570 7.665 1.00 7.63 8RXN 237 ATOM 197 CG LYS A 25 3.232 -21.178 7.375 1.00 7.40 8RXN 238 ATOM 198 CD LYS A 25 3.274 -22.698 7.625 1.00 9.33 8RXN 239 ATOM 199 CE LYS A 25 2.118 -23.539 7.253 1.00 15.07 8RXN 240 ATOM 200 NZ LYS A 25 0.831 -23.090 7.683 1.00 13.95 8RXN 241 ATOM 201 N PRO A 26 5.162 -18.652 5.286 1.00 7.55 8RXN 242 ATOM 202 CA PRO A 26 4.900 -18.266 3.919 1.00 8.43 8RXN 243 ATOM 203 C PRO A 26 3.705 -18.970 3.433 1.00 7.70 8RXN 244 ATOM 204 O PRO A 26 3.431 -20.186 3.644 1.00 9.10 8RXN 245 ATOM 205 CB PRO A 26 6.229 -18.716 3.190 1.00 9.55 8RXN 246 ATOM 206 CG PRO A 26 7.264 -18.640 4.190 1.00 12.51 8RXN 247 ATOM 207 CD PRO A 26 6.569 -19.105 5.486 1.00 10.06 8RXN 248 ATOM 208 N GLY A 27 2.850 -18.275 2.644 1.00 7.84 8RXN 249 ATOM 209 CA GLY A 27 1.677 -18.725 2.055 1.00 8.73 8RXN 250 ATOM 210 C GLY A 27 0.412 -18.439 2.791 1.00 10.07 8RXN 251 ATOM 211 O GLY A 27 -0.695 -18.764 2.372 1.00 14.81 8RXN 252 ATOM 212 N THR A 28 0.497 -17.797 3.945 1.00 8.32 8RXN 253 ATOM 213 CA THR A 28 -0.672 -17.493 4.771 1.00 7.62 8RXN 254 ATOM 214 C THR A 28 -1.435 -16.238 4.234 1.00 6.30 8RXN 255 ATOM 215 O THR A 28 -0.773 -15.157 4.153 1.00 7.51 8RXN 256 ATOM 216 CB THR A 28 -0.234 -17.265 6.253 1.00 8.16 8RXN 257 ATOM 217 OG1 THR A 28 0.522 -18.422 6.664 1.00 8.24 8RXN 258 ATOM 218 CG2 THR A 28 -1.444 -16.977 7.115 1.00 8.46 8RXN 259 ATOM 219 N SER A 29 -2.647 -16.363 3.982 1.00 6.74 8RXN 260 ATOM 220 CA SER A 29 -3.421 -15.187 3.490 1.00 6.72 8RXN 261 ATOM 221 C SER A 29 -3.586 -14.179 4.648 1.00 6.20 8RXN 262 ATOM 222 O SER A 29 -3.567 -14.498 5.814 1.00 6.75 8RXN 263 ATOM 223 CB SER A 29 -4.772 -15.704 3.090 1.00 10.97 8RXN 264 ATOM 224 OG SER A 29 -5.548 -15.934 4.212 1.00 16.17 8RXN 265 ATOM 225 N PHE A 30 -3.826 -12.925 4.213 1.00 6.25 8RXN 266 ATOM 226 CA PHE A 30 -4.054 -11.857 5.163 1.00 5.85 8RXN 267 ATOM 227 C PHE A 30 -5.263 -12.183 6.082 1.00 5.99 8RXN 268 ATOM 228 O PHE A 30 -5.220 -11.873 7.283 1.00 6.86 8RXN 269 ATOM 229 CB PHE A 30 -4.362 -10.570 4.394 1.00 6.49 8RXN 270 ATOM 230 CG PHE A 30 -4.543 -9.354 5.308 1.00 7.65 8RXN 271 ATOM 231 CD1 PHE A 30 -3.450 -8.738 5.850 1.00 8.74 8RXN 272 ATOM 232 CD2 PHE A 30 -5.837 -8.925 5.612 1.00 10.95 8RXN 273 ATOM 233 CE1 PHE A 30 -3.538 -7.614 6.724 1.00 10.48 8RXN 274 ATOM 234 CE2 PHE A 30 -5.962 -7.776 6.458 1.00 12.40 8RXN 275 ATOM 235 CZ PHE A 30 -4.785 -7.232 6.933 1.00 10.49 8RXN 276 ATOM 236 N ASP A 31 -6.233 -12.790 5.519 1.00 6.59 8RXN 277 ATOM 237 CA ASP A 31 -7.446 -13.102 6.293 1.00 9.15 8RXN 278 ATOM 238 C ASP A 31 -7.163 -14.156 7.409 1.00 8.40 8RXN 279 ATOM 239 O ASP A 31 -8.027 -14.220 8.320 1.00 10.07 8RXN 280 ATOM 240 CB ASP A 31 -8.571 -13.565 5.458 1.00 11.37 8RXN 281 ATOM 241 CG ASP A 31 -9.255 -12.534 4.534 1.00 23.01 8RXN 282 ATOM 242 OD1 ASP A 31 -9.235 -11.379 4.971 1.00 28.56 8RXN 283 ATOM 243 OD2 ASP A 31 -9.763 -12.912 3.522 1.00 40.32 8RXN 284 ATOM 244 N ASP A 32 -6.132 -14.900 7.248 1.00 6.03 8RXN 285 ATOM 245 CA ASP A 32 -5.784 -15.937 8.241 1.00 6.83 8RXN 286 ATOM 246 C ASP A 32 -4.711 -15.524 9.176 1.00 6.18 8RXN 287 ATOM 247 O ASP A 32 -4.164 -16.364 9.906 1.00 7.51 8RXN 288 ATOM 248 CB ASP A 32 -5.432 -17.244 7.535 1.00 6.62 8RXN 289 ATOM 249 CG ASP A 32 -6.628 -17.906 7.037 1.00 11.02 8RXN 290 ATOM 250 OD1 ASP A 32 -7.725 -17.883 7.528 1.00 13.72 8RXN 291 ATOM 251 OD2 ASP A 32 -6.409 -18.557 5.991 1.00 18.25 8RXN 292 ATOM 252 N LEU A 33 -4.369 -14.213 9.269 1.00 6.31 8RXN 293 ATOM 253 CA LEU A 33 -3.385 -13.794 10.229 1.00 5.72 8RXN 294 ATOM 254 C LEU A 33 -4.002 -13.912 11.659 1.00 6.59 8RXN 295 ATOM 255 O LEU A 33 -5.186 -13.786 11.821 1.00 7.40 8RXN 296 ATOM 256 CB LEU A 33 -2.989 -12.311 9.999 1.00 6.99 8RXN 297 ATOM 257 CG LEU A 33 -2.164 -12.116 8.709 1.00 6.47 8RXN 298 ATOM 258 CD1 LEU A 33 -2.064 -10.628 8.389 1.00 8.01 8RXN 299 ATOM 259 CD2 LEU A 33 -0.806 -12.743 9.003 1.00 11.02 8RXN 300 ATOM 260 N PRO A 34 -3.119 -14.162 12.620 1.00 6.55 8RXN 301 ATOM 261 CA PRO A 34 -3.612 -14.224 14.029 1.00 8.29 8RXN 302 ATOM 262 C PRO A 34 -4.373 -12.980 14.398 1.00 6.48 8RXN 303 ATOM 263 O PRO A 34 -4.109 -11.812 13.952 1.00 7.69 8RXN 304 ATOM 264 CB PRO A 34 -2.339 -14.402 14.821 1.00 8.33 8RXN 305 ATOM 265 CG PRO A 34 -1.375 -15.052 13.890 1.00 9.14 8RXN 306 ATOM 266 CD PRO A 34 -1.703 -14.365 12.530 1.00 7.53 8RXN 307 ATOM 267 N ALA A 35 -5.361 -13.115 15.259 1.00 6.93 8RXN 308 ATOM 268 CA ALA A 35 -6.186 -12.005 15.680 1.00 7.89 8RXN 309 ATOM 269 C ALA A 35 -5.307 -10.900 16.336 1.00 7.21 8RXN 310 ATOM 270 O ALA A 35 -5.790 -9.715 16.188 1.00 9.62 8RXN 311 ATOM 271 CB ALA A 35 -7.277 -12.455 16.637 1.00 8.87 8RXN 312 ATOM 272 N ASP A 36 -4.237 -11.160 16.952 1.00 6.60 8RXN 313 ATOM 273 CA ASP A 36 -3.469 -10.104 17.555 1.00 7.23 8RXN 314 ATOM 274 C ASP A 36 -2.328 -9.609 16.689 1.00 7.45 8RXN 315 ATOM 275 O ASP A 36 -1.480 -8.856 17.169 1.00 8.94 8RXN 316 ATOM 276 CB ASP A 36 -2.942 -10.601 18.905 1.00 7.58 8RXN 317 ATOM 277 CG ASP A 36 -1.997 -11.680 18.855 1.00 8.69 8RXN 318 ATOM 278 OD1 ASP A 36 -1.617 -12.215 17.779 1.00 10.35 8RXN 319 ATOM 279 OD2 ASP A 36 -1.481 -12.096 19.957 1.00 10.41 8RXN 320 ATOM 280 N TRP A 37 -2.227 -10.052 15.434 1.00 6.66 8RXN 321 ATOM 281 CA TRP A 37 -1.111 -9.580 14.601 1.00 7.16 8RXN 322 ATOM 282 C TRP A 37 -1.340 -8.069 14.269 1.00 5.34 8RXN 323 ATOM 283 O TRP A 37 -2.415 -7.658 14.041 1.00 6.94 8RXN 324 ATOM 284 CB TRP A 37 -1.113 -10.396 13.331 1.00 6.21 8RXN 325 ATOM 285 CG TRP A 37 -0.042 -10.143 12.358 1.00 6.18 8RXN 326 ATOM 286 CD1 TRP A 37 1.097 -10.811 12.226 1.00 7.50 8RXN 327 ATOM 287 CD2 TRP A 37 -0.029 -9.120 11.314 1.00 5.81 8RXN 328 ATOM 288 NE1 TRP A 37 1.866 -10.338 11.173 1.00 7.15 8RXN 329 ATOM 289 CE2 TRP A 37 1.171 -9.323 10.598 1.00 7.91 8RXN 330 ATOM 290 CE3 TRP A 37 -0.884 -8.128 10.938 1.00 6.84 8RXN 331 ATOM 291 CZ2 TRP A 37 1.472 -8.509 9.479 1.00 8.01 8RXN 332 ATOM 292 CZ3 TRP A 37 -0.576 -7.328 9.817 1.00 8.33 8RXN 333 ATOM 293 CH2 TRP A 37 0.595 -7.542 9.144 1.00 8.26 8RXN 334 ATOM 294 N VAL A 38 -0.179 -7.390 14.265 1.00 5.34 8RXN 335 ATOM 295 CA VAL A 38 -0.170 -5.969 13.926 1.00 5.70 8RXN 336 ATOM 296 C VAL A 38 0.935 -5.785 12.894 1.00 5.74 8RXN 337 ATOM 297 O VAL A 38 1.841 -6.571 12.658 1.00 6.28 8RXN 338 ATOM 298 CB VAL A 38 0.044 -5.062 15.202 1.00 8.45 8RXN 339 ATOM 299 CG1 VAL A 38 -1.084 -5.226 16.164 1.00 8.79 8RXN 340 ATOM 300 CG2 VAL A 38 1.395 -5.346 15.792 1.00 9.77 8RXN 341 ATOM 301 N CYS A 39 0.869 -4.564 12.242 1.00 5.84 8RXN 342 ATOM 302 CA CYS A 39 1.874 -4.240 11.240 1.00 4.99 8RXN 343 ATOM 303 C CYS A 39 3.261 -4.343 11.907 1.00 6.28 8RXN 344 ATOM 304 O CYS A 39 3.527 -3.695 12.899 1.00 6.51 8RXN 345 ATOM 305 CB CYS A 39 1.617 -2.810 10.827 1.00 4.53 8RXN 346 ATOM 306 SG CYS A 39 2.881 -2.301 9.553 1.00 5.36 8RXN 347 ATOM 307 N PRO A 40 4.180 -5.102 11.312 1.00 6.24 8RXN 348 ATOM 308 CA PRO A 40 5.506 -5.271 11.924 1.00 7.29 8RXN 349 ATOM 309 C PRO A 40 6.389 -4.047 11.806 1.00 7.54 8RXN 350 ATOM 310 O PRO A 40 7.375 -3.939 12.519 1.00 10.63 8RXN 351 ATOM 311 CB PRO A 40 6.093 -6.487 11.265 1.00 9.72 8RXN 352 ATOM 312 CG PRO A 40 5.375 -6.610 10.005 1.00 12.20 8RXN 353 ATOM 313 CD PRO A 40 3.984 -5.983 10.134 1.00 8.02 8RXN 354 ATOM 314 N VAL A 41 6.078 -3.149 10.905 1.00 6.20 8RXN 355 ATOM 315 CA VAL A 41 6.881 -1.932 10.753 1.00 6.86 8RXN 356 ATOM 316 C VAL A 41 6.418 -0.858 11.681 1.00 7.28 8RXN 357 ATOM 317 O VAL A 41 7.275 -0.087 12.155 1.00 9.26 8RXN 358 ATOM 318 CB VAL A 41 6.874 -1.475 9.289 1.00 6.71 8RXN 359 ATOM 319 CG1 VAL A 41 7.522 -0.106 9.148 1.00 8.36 8RXN 360 ATOM 320 CG2 VAL A 41 7.492 -2.512 8.368 1.00 10.54 8RXN 361 ATOM 321 N CYS A 42 5.108 -0.691 11.910 1.00 6.27 8RXN 362 ATOM 322 CA CYS A 42 4.643 0.411 12.734 1.00 5.82 8RXN 363 ATOM 323 C CYS A 42 3.745 0.103 13.893 1.00 7.34 8RXN 364 ATOM 324 O CYS A 42 3.464 1.040 14.687 1.00 8.35 8RXN 365 ATOM 325 CB CYS A 42 3.930 1.467 11.802 1.00 6.49 8RXN 366 ATOM 326 SG CYS A 42 2.256 0.995 11.274 1.00 6.36 8RXN 367 ATOM 327 N GLY A 43 3.207 -1.102 13.994 1.00 6.57 8RXN 368 ATOM 328 CA GLY A 43 2.287 -1.449 15.089 1.00 6.78 8RXN 369 ATOM 329 C GLY A 43 0.863 -1.235 14.822 1.00 7.10 8RXN 370 ATOM 330 O GLY A 43 0.070 -1.557 15.730 1.00 8.67 8RXN 371 ATOM 331 N ALA A 44 0.419 -0.727 13.699 1.00 6.07 8RXN 372 ATOM 332 CA ALA A 44 -0.970 -0.446 13.407 1.00 6.49 8RXN 373 ATOM 333 C ALA A 44 -1.789 -1.727 13.289 1.00 6.59 8RXN 374 ATOM 334 O ALA A 44 -1.307 -2.800 12.935 1.00 7.20 8RXN 375 ATOM 335 CB ALA A 44 -1.053 0.290 12.087 1.00 9.79 8RXN 376 ATOM 336 N PRO A 45 -3.095 -1.636 13.570 1.00 6.99 8RXN 377 ATOM 337 CA PRO A 45 -3.953 -2.763 13.517 1.00 6.30 8RXN 378 ATOM 338 C PRO A 45 -4.290 -3.161 12.119 1.00 6.65 8RXN 379 ATOM 339 O PRO A 45 -4.271 -2.398 11.178 1.00 6.62 8RXN 380 ATOM 340 CB PRO A 45 -5.202 -2.259 14.284 1.00 10.76 8RXN 381 ATOM 341 CG PRO A 45 -5.195 -0.767 14.015 1.00 14.25 8RXN 382 ATOM 342 CD PRO A 45 -3.771 -0.355 13.991 1.00 8.74 8RXN 383 ATOM 343 N LYS A 46 -4.762 -4.440 12.010 1.00 6.35 8RXN 384 ATOM 344 CA LYS A 46 -5.215 -4.995 10.720 1.00 7.00 8RXN 385 ATOM 345 C LYS A 46 -6.372 -4.248 10.166 1.00 7.17 8RXN 386 ATOM 346 O LYS A 46 -6.529 -4.189 8.943 1.00 8.21 8RXN 387 ATOM 347 CB LYS A 46 -5.587 -6.481 10.835 1.00 7.23 8RXN 388 ATOM 348 CG LYS A 46 -4.372 -7.282 11.133 1.00 8.01 8RXN 389 ATOM 349 CD LYS A 46 -4.694 -8.775 11.225 1.00 9.48 8RXN 390 ATOM 350 CE LYS A 46 -5.567 -9.179 12.344 1.00 10.69 8RXN 391 ATOM 351 NZ LYS A 46 -5.064 -8.610 13.703 1.00 12.72 8RXN 392 ATOM 352 N SER A 47 -7.228 -3.635 11.010 1.00 6.61 8RXN 393 ATOM 353 CA SER A 47 -8.374 -2.855 10.535 1.00 7.18 8RXN 394 ATOM 354 C SER A 47 -7.940 -1.641 9.705 1.00 6.86 8RXN 395 ATOM 355 O SER A 47 -8.827 -1.081 9.075 1.00 9.67 8RXN 396 ATOM 356 CB SER A 47 -9.242 -2.484 11.747 1.00 8.79 8RXN 397 ATOM 357 OG SER A 47 -8.544 -1.645 12.621 1.00 8.68 8RXN 398 ATOM 358 N GLU A 48 -6.689 -1.267 9.774 1.00 6.09 8RXN 399 ATOM 359 CA GLU A 48 -6.154 -0.156 9.027 1.00 5.79 8RXN 400 ATOM 360 C GLU A 48 -5.342 -0.543 7.848 1.00 5.39 8RXN 401 ATOM 361 O GLU A 48 -4.590 0.264 7.278 1.00 7.68 8RXN 402 ATOM 362 CB GLU A 48 -5.449 0.854 9.926 1.00 7.03 8RXN 403 ATOM 363 CG GLU A 48 -6.506 1.509 10.870 1.00 7.72 8RXN 404 ATOM 364 CD GLU A 48 -5.907 2.516 11.764 1.00 9.05 8RXN 405 ATOM 365 OE1 GLU A 48 -4.685 2.614 11.842 1.00 11.17 8RXN 406 ATOM 366 OE2 GLU A 48 -6.687 3.236 12.442 1.00 13.38 8RXN 407 ATOM 367 N PHE A 49 -5.475 -1.792 7.424 1.00 5.72 8RXN 408 ATOM 368 CA PHE A 49 -4.882 -2.226 6.137 1.00 5.74 8RXN 409 ATOM 369 C PHE A 49 -6.013 -2.205 5.076 1.00 7.04 8RXN 410 ATOM 370 O PHE A 49 -7.173 -2.406 5.361 1.00 9.87 8RXN 411 ATOM 371 CB PHE A 49 -4.317 -3.650 6.246 1.00 6.69 8RXN 412 ATOM 372 CG PHE A 49 -3.016 -3.781 6.880 1.00 5.25 8RXN 413 ATOM 373 CD1 PHE A 49 -2.843 -3.418 8.248 1.00 6.49 8RXN 414 ATOM 374 CD2 PHE A 49 -1.924 -4.266 6.199 1.00 6.43 8RXN 415 ATOM 375 CE1 PHE A 49 -1.578 -3.603 8.791 1.00 7.19 8RXN 416 ATOM 376 CE2 PHE A 49 -0.706 -4.434 6.727 1.00 6.22 8RXN 417 ATOM 377 CZ PHE A 49 -0.514 -4.124 8.055 1.00 6.81 8RXN 418 ATOM 378 N GLU A 50 -5.575 -2.001 3.840 1.00 6.32 8RXN 419 ATOM 379 CA GLU A 50 -6.504 -2.038 2.705 1.00 8.04 8RXN 420 ATOM 380 C GLU A 50 -5.847 -2.958 1.633 1.00 5.39 8RXN 421 ATOM 381 O GLU A 50 -4.726 -3.128 1.535 1.00 6.75 8RXN 422 ATOM 382 CB GLU A 50 -6.738 -0.646 2.110 1.00 9.30 8RXN 423 ATOM 383 CG GLU A 50 -5.603 -0.023 1.436 1.00 8.43 8RXN 424 ATOM 384 CD GLU A 50 -5.910 1.442 0.862 1.00 12.13 8RXN 425 ATOM 385 OE1 GLU A 50 -7.037 1.834 0.881 1.00 20.07 8RXN 426 ATOM 386 OE2 GLU A 50 -4.932 1.931 0.508 1.00 13.33 8RXN 427 ATOM 387 N ALA A 51 -6.781 -3.476 0.823 1.00 8.20 8RXN 428 ATOM 388 CA ALA A 51 -6.336 -4.347 -0.265 1.00 9.10 8RXN 429 ATOM 389 C ALA A 51 -5.431 -3.519 -1.247 1.00 9.16 8RXN 430 ATOM 390 O ALA A 51 -5.848 -2.400 -1.523 1.00 12.32 8RXN 431 ATOM 391 CB ALA A 51 -7.486 -4.940 -0.999 1.00 14.13 8RXN 432 ATOM 392 N ALA A 52 -4.384 -4.077 -1.661 1.00 11.54 8RXN 433 ATOM 393 CA ALA A 52 -3.362 -3.405 -2.562 1.00 14.36 8RXN 434 ATOM 394 C ALA A 52 -2.976 -4.302 -3.736 1.00 31.89 8RXN 435 ATOM 395 O ALA A 52 -3.736 -5.279 -4.015 1.00 39.13 8RXN 436 ATOM 396 CB ALA A 52 -2.037 -3.213 -1.744 1.00 26.75 8RXN 437 ATOM 397 OXT ALA A 52 -1.860 -3.427 -4.363 1.00 65.19 8RXN 438 TER 398 ALA A 52 8RXN 439 HETATM 399 FE FE A 55 2.322 -0.095 9.294 1.00 5.14 8RXN 440 HETATM 400 S SO4 A 56 -7.081 -5.657 14.565 1.00 12.46 8RXN 441 HETATM 401 O1 SO4 A 56 -7.724 -4.762 13.610 1.00 10.58 8RXN 442 HETATM 402 O2 SO4 A 56 -7.721 -7.022 14.495 1.00 22.88 8RXN 443 HETATM 403 O3 SO4 A 56 -5.557 -5.805 14.326 1.00 13.02 8RXN 444 HETATM 404 O4 SO4 A 56 -7.187 -5.048 15.971 1.00 22.42 8RXN 445 HETATM 405 O HOH A 1 4.699 -9.924 4.277 1.00 10.27 8RXN 446 HETATM 406 O HOH A 2 2.488 -20.166 10.817 1.00 10.91 8RXN 447 HETATM 407 O HOH A 3 3.363 -13.859 -4.973 1.00 11.15 8RXN 448 HETATM 408 O HOH A 4 -4.241 -12.351 1.395 1.00 10.61 8RXN 449 HETATM 409 O HOH A 5 -0.325 -20.977 6.090 1.00 15.20 8RXN 450 HETATM 410 O HOH A 6 -9.334 1.909 8.325 1.00 16.45 8RXN 451 HETATM 411 O HOH A 7 -4.042 -18.910 4.312 1.00 14.23 8RXN 452 HETATM 412 O HOH A 8 -10.288 1.742 -6.406 1.00 12.94 8RXN 453 HETATM 413 O HOH A 9 -5.117 -1.471 -4.339 1.00 16.05 8RXN 454 HETATM 414 O HOH A 10 -10.036 -12.316 9.596 1.00 18.77 8RXN 455 HETATM 415 O HOH A 11 6.493 -3.669 2.474 1.00 23.03 8RXN 456 HETATM 416 O HOH A 12 -6.773 -12.547 2.701 1.00 25.18 8RXN 457 HETATM 417 O HOH A 13 -6.865 -10.398 9.031 1.00 18.52 8RXN 458 HETATM 418 O HOH A 14 1.647 -12.214 -3.096 1.00 17.43 8RXN 459 HETATM 419 O HOH A 15 8.275 -9.105 10.983 1.00 21.64 8RXN 460 HETATM 420 O HOH A 16 -7.495 -2.230 -5.860 1.00 27.24 8RXN 461 HETATM 421 O HOH A 17 2.281 -9.256 15.320 1.00 37.50 8RXN 462 HETATM 422 O HOH A 18 0.460 -12.134 16.303 1.00 38.78 8RXN 463 HETATM 423 O HOH A 19 -8.229 -1.214 -1.660 1.00 21.82 8RXN 464 HETATM 424 O HOH A 20 7.757 -11.079 5.542 1.00 25.59 8RXN 465 HETATM 425 O HOH A 21 6.999 -8.895 7.359 1.00 24.86 8RXN 466 HETATM 426 O HOH A 22 -9.682 -3.261 1.545 1.00 22.95 8RXN 467 HETATM 427 O HOH A 23 -7.147 -3.941 -7.914 1.00 21.81 8RXN 468 HETATM 428 O HOH A 24 -4.059 -6.696 16.504 1.00 28.09 8RXN 469 HETATM 429 O HOH A 25 -8.849 3.884 -0.485 1.00 32.89 8RXN 470 HETATM 430 O HOH A 26 -5.041 -22.616 6.138 1.00 26.80 8RXN 471 HETATM 431 O HOH A 27 6.409 -14.912 -4.862 1.00 26.45 8RXN 472 HETATM 432 O HOH A 28 -7.490 3.628 6.688 1.00 23.33 8RXN 473 HETATM 433 O HOH A 29 0.955 -21.663 4.212 1.00 22.45 8RXN 474 HETATM 434 O HOH A 30 -9.337 5.508 -3.493 1.00 27.07 8RXN 475 HETATM 435 O HOH A 31 -8.730 1.363 13.672 1.00 38.75 8RXN 476 HETATM 436 O HOH A 32 12.976 -12.717 10.600 1.00 22.51 8RXN 477 HETATM 437 O HOH A 33 -1.376 -7.084 19.324 1.00 32.49 8RXN 478 HETATM 438 O HOH A 34 -2.826 -21.176 5.359 1.00 29.22 8RXN 479 HETATM 439 O HOH A 35 -9.467 -1.261 6.285 1.00 46.80 8RXN 480 HETATM 440 O HOH A 36 9.944 -5.777 11.848 1.00 29.67 8RXN 481 HETATM 441 O HOH A 37 8.054 -7.912 14.147 1.00 29.27 8RXN 482 HETATM 442 O HOH A 38 5.610 -16.065 16.936 1.00 27.19 8RXN 483 HETATM 443 O HOH A 39 -12.172 -2.169 4.599 1.00 45.39 8RXN 484 HETATM 444 O HOH A 40 3.197 -4.330 -5.924 1.00 34.63 8RXN 485 HETATM 445 O HOH A 41 -10.490 2.972 -4.389 1.00 46.64 8RXN 486 HETATM 446 O HOH A 42 -13.412 1.207 5.516 1.00 51.55 8RXN 487 HETATM 447 O HOH A 43 4.769 -7.092 15.302 1.00 42.02 8RXN 488 HETATM 448 O HOH A 44 8.653 -19.378 -4.391 1.00 57.47 8RXN 489 HETATM 449 O HOH A 45 -9.503 -9.976 7.735 1.00 34.79 8RXN 490 HETATM 450 O HOH A 46 -4.452 -5.145 -8.210 1.00 37.22 8RXN 491 HETATM 451 O HOH A 47 -5.057 -14.526 -5.132 1.00 39.77 8RXN 492 HETATM 452 O HOH A 48 -6.200 -13.994 -1.075 1.00 38.91 8RXN 493 HETATM 453 O HOH A 49 4.405 -6.463 -4.365 1.00 39.11 8RXN 494 HETATM 454 O HOH A 50 3.301 -8.088 13.808 1.00 38.90 8RXN 495 HETATM 455 O HOH A 51 2.213 -10.639 16.684 1.00 51.54 8RXN 496 HETATM 456 O HOH A 52 -11.487 3.947 -3.536 1.00 42.13 8RXN 497 HETATM 457 O HOH A 53 -1.636 -6.505 24.092 1.00 48.52 8RXN 498 HETATM 458 O HOH A 54 3.389 2.478 -0.961 1.00 59.36 8RXN 499 HETATM 459 O HOH A 55 1.182 0.177 18.538 1.00 34.52 8RXN 500 HETATM 460 O HOH A 56 -8.814 -4.931 7.257 1.00 55.58 8RXN 501 HETATM 461 O HOH A 57 6.995 -8.960 3.100 1.00 43.58 8RXN 502 HETATM 462 O HOH A 58 -11.039 2.833 6.202 1.00 47.25 8RXN 503 HETATM 463 O HOH A 59 1.062 -13.479 20.461 1.00 40.37 8RXN 504 HETATM 464 O HOH A 60 1.068 -8.946 18.170 1.00 34.74 8RXN 505 HETATM 465 O HOH A 61 6.730 -6.807 2.623 1.00 31.95 8RXN 506 HETATM 466 O HOH A 62 10.725 -9.032 14.895 1.00 33.04 8RXN 507 HETATM 467 O HOH A 63 -10.697 -22.065 4.239 1.00 35.58 8RXN 508 HETATM 468 O HOH A 64 -10.303 -4.679 5.467 1.00 54.65 8RXN 509 HETATM 469 O HOH A 65 -9.365 5.703 6.946 1.00 30.61 8RXN 510 HETATM 470 O HOH A 66 -8.271 -23.075 5.045 1.00 43.82 8RXN 511 HETATM 471 O HOH A 67 7.054 -8.449 -1.402 1.00 43.62 8RXN 512 HETATM 472 O HOH A 68 -2.473 -6.199 -6.663 1.00 37.97 8RXN 513 HETATM 473 O HOH A 69 -7.979 -15.299 0.844 1.00 38.27 8RXN 514 HETATM 474 O HOH A 70 10.520 -7.878 12.152 1.00 43.98 8RXN 515 HETATM 475 O HOH A 71 -6.398 -3.544 18.502 1.00 32.64 8RXN 516 HETATM 476 O HOH A 72 9.228 -5.581 -3.377 1.00 45.54 8RXN 517 HETATM 477 O HOH A 73 -9.345 1.346 -0.952 1.00 49.31 8RXN 518 HETATM 478 O HOH A 74 -3.223 -15.726 -0.739 1.00 39.46 8RXN 519 HETATM 479 O HOH A 75 -10.974 -6.552 4.022 1.00 56.67 8RXN 520 HETATM 480 O HOH A 76 1.569 3.424 -0.281 1.00 56.01 8RXN 521 HETATM 481 O HOH A 77 -4.204 -14.364 0.533 1.00 63.26 8RXN 522 HETATM 482 O HOH A 78 3.063 -13.315 17.516 1.00 72.09 8RXN 523 HETATM 483 O HOH A 79 4.803 -12.312 17.748 1.00 48.86 8RXN 524 HETATM 484 O HOH A 80 -7.319 -17.470 1.759 1.00 55.04 8RXN 525 HETATM 485 O HOH A 81 -9.981 -8.860 3.828 1.00 42.22 8RXN 526 HETATM 486 O HOH A 82 -3.270 -10.437 -6.609 1.00 38.87 8RXN 527 HETATM 487 O HOH A 83 8.389 -16.432 -2.269 1.00 54.30 8RXN 528 HETATM 488 O HOH A 84 -4.861 -3.704 -4.238 1.00 46.19 8RXN 529 HETATM 489 O HOH A 85 -2.453 -8.197 -4.561 1.00 28.90 8RXN 530 HETATM 490 O HOH A 86 -3.468 -13.399 -5.663 1.00 55.46 8RXN 531 HETATM 491 O HOH A 87 -7.152 -12.182 0.838 1.00 66.84 8RXN 532 HETATM 492 O HOH A 88 -8.977 -11.395 1.612 1.00 66.25 8RXN 533 HETATM 493 O HOH A 89 -5.876 -14.770 3.046 1.00 39.27 8RXN 534 HETATM 494 O HOH A 90 3.920 0.504 -0.235 1.00 65.57 8RXN 535 HETATM 495 O HOH A 91 1.341 -1.254 -2.163 1.00 56.56 8RXN 536 HETATM 496 O HOH A 92 7.650 -0.548 4.962 1.00 63.00 8RXN 537 HETATM 497 O HOH A 93 9.062 -15.977 4.866 1.00 55.91 8RXN 538 HETATM 498 O HOH A 94 9.644 -14.361 0.837 1.00 44.90 8RXN 539 HETATM 499 O HOH A 95 9.222 -6.554 1.336 1.00 40.91 8RXN 540 HETATM 500 O HOH A 96 8.809 -11.183 8.640 1.00 66.93 8RXN 541 HETATM 501 O HOH A 97 10.992 -7.963 9.647 1.00 60.56 8RXN 542 HETATM 502 O HOH A 98 9.265 -5.982 9.357 1.00 49.73 8RXN 543 HETATM 503 O HOH A 99 8.977 -5.664 13.621 1.00 41.99 8RXN 544 HETATM 504 O HOH A 100 10.643 -7.537 -4.097 1.00 68.14 8RXN 545 HETATM 505 O HOH A 101 11.992 -5.060 -4.775 1.00 52.50 8RXN 546 HETATM 506 O HOH A 102 1.458 -12.959 14.755 1.00 68.14 8RXN 547 CONECT 399 400 401 402 403 8RXN 548 CONECT 400 399 8RXN 549 CONECT 401 399 8RXN 550 CONECT 402 399 8RXN 551 CONECT 403 399 8RXN 552 MASTER 13 0 2 0 0 0 0 6 505 1 5 4 8RXN 553 END 8RXN 554