TITLE 1 SUPPORTING INFOMATION FOR: TITLE 2 SUBSTITUTION OF CA2+ AND CHANGES IN THE H-BOND NETWORK NEAR THE OXYGEN-EVOLVING COMPLEX OF PHOTOSYSTEM II TITLE 3 MANOJ MANDAL, KEISUKE SAITO, AND HIROSHI ISHIKITA REMARK 400 REMARK 400 REMARK 400 MODEL 1: S2_Ba_PSII REMARK 400 MODEL 2: S2_Sr_PSII REMARK 400 MODEL 3: S2_Ca_PSII REMARK 400 MODEL 4: S2_Mg_PSII REMARK 400 MODEL 4: S2_Ba_with_extra_water REMARK 400 REMARK 400 MODEL 1 ATOM 1 CB ASP A 61 -28.762 -27.433 201.560 1.00 21.80 ACHN C ATOM 2 CG ASP A 61 -28.141 -28.466 200.597 1.00 22.68 ACHN C ATOM 3 OD1 ASP A 61 -28.820 -29.533 200.320 1.00 23.26 ACHN O ATOM 4 OD2 ASP A 61 -27.002 -28.251 200.133 1.00 24.86 ACHN O1- ATOM 5 1HB ASP A 61 -28.200 -26.499 201.512 1.00 0.00 ACHN H ATOM 6 2HB ASP A 61 -28.679 -27.847 202.569 1.00 0.00 ACHN H ATOM 7 CB TYR A 161 -31.558 -41.610 195.830 1.00 21.73 ACHN C ATOM 8 CG TYR A 161 -30.471 -41.301 196.819 1.00 21.81 ACHN C ATOM 9 CD1 TYR A 161 -29.936 -42.333 197.594 1.00 22.39 ACHN C ATOM 10 CD2 TYR A 161 -30.042 -39.997 197.061 1.00 21.12 ACHN C ATOM 11 CE1 TYR A 161 -29.049 -42.079 198.631 1.00 21.37 ACHN C ATOM 12 CE2 TYR A 161 -29.111 -39.724 198.056 1.00 20.88 ACHN C ATOM 13 CZ TYR A 161 -28.612 -40.761 198.868 1.00 22.23 ACHN C ATOM 14 OH TYR A 161 -27.729 -40.493 199.841 1.00 22.40 ACHN O ATOM 15 1HB TYR A 161 -31.327 -42.549 195.307 1.00 0.00 ACHN H ATOM 16 2HB TYR A 161 -31.651 -40.844 195.060 1.00 0.00 ACHN H ATOM 17 HD1 TYR A 161 -30.204 -43.360 197.351 1.00 0.00 ACHN H ATOM 18 HD2 TYR A 161 -30.457 -39.186 196.472 1.00 0.00 ACHN H ATOM 19 HE1 TYR A 161 -28.657 -42.895 199.229 1.00 0.00 ACHN H ATOM 20 HE2 TYR A 161 -28.761 -38.714 198.232 1.00 0.00 ACHN H ATOM 21 HH TYR A 161 -26.998 -41.606 200.328 1.00 0.00 H ATOM 22 CB ASP A 170 -30.690 -35.921 198.905 1.00 21.68 ACHN C ATOM 23 CG ASP A 170 -29.941 -35.281 200.094 1.00 22.58 ACHN C ATOM 24 OD1 ASP A 170 -30.234 -35.731 201.217 1.00 23.88 ACHN O ATOM 25 OD2 ASP A 170 -28.956 -34.475 199.844 1.00 23.14 ACHN O1- ATOM 26 1HB ASP A 170 -31.691 -36.205 199.241 1.00 0.00 ACHN H ATOM 27 2HB ASP A 170 -30.142 -36.845 198.692 1.00 0.00 ACHN H ATOM 28 CB ASN A 181 -22.214 -32.090 193.557 1.00 18.23 ACHN C ATOM 29 CG ASN A 181 -22.489 -31.606 194.991 1.00 19.80 ACHN C ATOM 30 OD1 ASN A 181 -23.640 -31.679 195.446 1.00 22.15 ACHN O ATOM 31 ND2 ASN A 181 -21.445 -31.098 195.662 1.00 19.12 ACHN N ATOM 32 1HB ASN A 181 -21.643 -31.335 193.008 1.00 0.00 ACHN H ATOM 33 2HB ASN A 181 -23.192 -32.191 193.090 1.00 0.00 ACHN H ATOM 34 1HD2 ASN A 181 -21.552 -30.893 196.659 1.00 0.00 ACHN H ATOM 35 2HD2 ASN A 181 -20.525 -31.075 195.228 1.00 0.00 ACHN H ATOM 36 CB GLU A 189 -23.564 -40.578 202.350 1.00 21.61 ACHN C ATOM 37 CG GLU A 189 -23.350 -39.143 202.856 1.00 23.95 ACHN C ATOM 38 CD GLU A 189 -24.359 -38.102 202.422 1.00 24.58 ACHN C ATOM 39 OE1 GLU A 189 -25.307 -38.347 201.648 1.00 26.37 ACHN O ATOM 40 OE2 GLU A 189 -24.131 -36.925 202.906 1.00 25.15 ACHN O1- ATOM 41 1HB GLU A 189 -23.676 -40.602 201.261 1.00 0.00 ACHN H ATOM 42 2HB GLU A 189 -24.487 -40.984 202.779 1.00 0.00 ACHN H ATOM 43 1HG GLU A 189 -23.339 -39.109 203.951 1.00 0.00 ACHN H ATOM 44 2HG GLU A 189 -22.381 -38.724 202.569 1.00 0.00 ACHN H ATOM 45 ND1 HIS A 190 -25.905 -44.434 201.389 1.00 23.25 ACHN N ATOM 46 CG HIS A 190 -24.925 -44.124 200.464 1.00 20.61 ACHN C ATOM 47 CB HIS A 190 -23.756 -45.018 200.199 1.00 20.96 ACHN C ATOM 48 NE2 HIS A 190 -26.401 -42.480 200.619 1.00 22.36 ACHN N ATOM 49 CD2 HIS A 190 -25.258 -42.890 199.981 1.00 20.10 ACHN C ATOM 50 CE1 HIS A 190 -26.776 -43.430 201.467 1.00 22.60 ACHN C ATOM 51 HD1 HIS A 190 -25.949 -45.353 201.869 1.00 0.00 ACHN H ATOM 52 1HB HIS A 190 -23.313 -44.746 199.238 1.00 0.00 ACHN H ATOM 53 2HB HIS A 190 -24.097 -46.054 200.146 1.00 0.00 ACHN H ATOM 54 HD2 HIS A 190 -24.780 -42.270 199.248 1.00 0.00 ACHN H ATOM 55 HE1 HIS A 190 -27.651 -43.407 202.093 1.00 0.00 ACHN H ATOM 56 CB ASN A 298 -23.804 -48.261 203.134 1.00 22.17 ACHN C ATOM 57 CG ASN A 298 -24.899 -47.195 203.136 1.00 22.56 ACHN C ATOM 58 OD1 ASN A 298 -25.515 -46.899 202.090 1.00 24.08 ACHN O ATOM 59 ND2 ASN A 298 -25.197 -46.620 204.292 1.00 23.62 ACHN N ATOM 60 1HB ASN A 298 -23.626 -48.638 204.138 1.00 0.00 ACHN H ATOM 61 2HB ASN A 298 -22.871 -47.806 202.799 1.00 0.00 ACHN H ATOM 62 1HD2 ASN A 298 -25.702 -45.720 204.305 1.00 0.00 ACHN H ATOM 63 2HD2 ASN A 298 -24.600 -46.712 205.122 1.00 0.00 ACHN H ATOM 64 ND1 HIS A 332 -21.251 -33.832 203.802 1.00 19.15 ACHN N ATOM 65 CG HIS A 332 -21.594 -33.409 202.531 1.00 20.35 ACHN C ATOM 66 CB HIS A 332 -20.677 -32.681 201.614 1.00 20.37 ACHN C ATOM 67 NE2 HIS A 332 -23.343 -34.372 203.538 1.00 20.03 ACHN N ATOM 68 CD2 HIS A 332 -22.909 -33.757 202.379 1.00 19.86 ACHN C ATOM 69 CE1 HIS A 332 -22.314 -34.394 204.381 1.00 22.82 ACHN C ATOM 70 HD1 HIS A 332 -20.359 -33.705 204.296 1.00 0.00 ACHN H ATOM 71 1HB HIS A 332 -21.227 -32.470 200.693 1.00 0.00 ACHN H ATOM 72 2HB HIS A 332 -19.819 -33.306 201.347 1.00 0.00 ACHN H ATOM 73 HD2 HIS A 332 -23.555 -33.602 201.531 1.00 0.00 ACHN H ATOM 74 HE1 HIS A 332 -22.322 -34.837 205.362 1.00 0.00 ACHN H ATOM 75 CB GLU A 333 -24.225 -29.603 202.864 1.00 21.00 ACHN C ATOM 76 CG GLU A 333 -24.758 -30.189 201.549 1.00 21.57 ACHN C ATOM 77 CD GLU A 333 -25.754 -31.312 201.758 1.00 21.75 ACHN C ATOM 78 OE1 GLU A 333 -26.034 -31.748 202.905 1.00 24.22 ACHN O ATOM 79 OE2 GLU A 333 -26.260 -31.787 200.665 1.00 22.07 ACHN O1- ATOM 80 1HB GLU A 333 -24.068 -30.414 203.570 1.00 0.00 ACHN H ATOM 81 2HB GLU A 333 -24.984 -28.942 203.289 1.00 0.00 ACHN H ATOM 82 1HG GLU A 333 -25.280 -29.435 200.948 1.00 0.00 ACHN H ATOM 83 2HG GLU A 333 -23.980 -30.604 200.899 1.00 0.00 ACHN H ATOM 84 CB ASP A 342 -24.412 -36.723 208.101 1.00 21.99 ACHN C ATOM 85 CG ASP A 342 -25.048 -36.092 206.859 1.00 22.35 ACHN C ATOM 86 OD1 ASP A 342 -26.288 -35.771 206.836 1.00 20.72 ACHN O ATOM 87 OD2 ASP A 342 -24.262 -35.873 205.893 1.00 23.49 ACHN O1- ATOM 88 1HB ASP A 342 -23.678 -36.001 208.477 1.00 0.00 ACHN H ATOM 89 2HB ASP A 342 -23.832 -37.589 207.782 1.00 0.00 ACHN H ATOM 90 CA ALA A 344 -29.948 -38.409 206.112 1.00 24.73 ACHN C ATOM 91 C ALA A 344 -29.331 -37.361 205.213 1.00 25.09 ACHN C ATOM 92 O ALA A 344 -28.663 -36.439 205.832 1.00 0.00 ACHN O ATOM 93 CB ALA A 344 -31.374 -38.014 206.437 1.00 24.24 ACHN C ATOM 94 OXT ALA A 344 -29.481 -37.460 203.982 1.00 0.00 ACHN O1- ATOM 95 HA ALA A 344 -29.887 -39.361 205.585 1.00 0.00 ACHN H ATOM 96 1HB ALA A 344 -31.863 -38.764 207.064 1.00 0.00 ACHN H ATOM 97 2HB ALA A 344 -31.376 -37.042 206.940 1.00 0.00 ACHN H ATOM 98 3HB ALA A 344 -31.951 -37.925 205.514 1.00 0.00 ACHN H TER 99 ALA A 344 ATOM 100 CB GLU C 354 -29.942 -32.103 207.830 1.00 22.38 CCHN C ATOM 101 CG GLU C 354 -28.831 -31.523 206.920 1.00 21.52 CCHN C ATOM 102 CD GLU C 354 -28.268 -32.554 205.955 1.00 22.76 CCHN C ATOM 103 OE1 GLU C 354 -28.102 -33.748 206.359 1.00 22.57 CCHN O ATOM 104 OE2 GLU C 354 -27.959 -32.155 204.776 1.00 23.15 CCHN O1- ATOM 105 1HB GLU C 354 -29.527 -32.540 208.742 1.00 0.00 CCHN H ATOM 106 2HB GLU C 354 -30.446 -32.912 207.286 1.00 0.00 CCHN H ATOM 107 1HG GLU C 354 -29.166 -30.674 206.323 1.00 0.00 CCHN H ATOM 108 2HG GLU C 354 -27.998 -31.151 207.532 1.00 0.00 CCHN H ATOM 109 CB ARG C 357 -35.915 -33.042 205.118 1.00 22.16 CCHN C ATOM 110 CG ARG C 357 -35.179 -34.209 205.794 1.00 22.66 CCHN C ATOM 111 CD ARG C 357 -34.191 -34.919 204.882 1.00 23.36 CCHN C ATOM 112 NE ARG C 357 -33.133 -34.040 204.406 1.00 23.04 CCHN N ATOM 113 CZ ARG C 357 -32.044 -34.482 203.763 1.00 27.46 CCHN C ATOM 114 NH1 ARG C 357 -31.801 -35.793 203.687 1.00 26.40 CCHN N ATOM 115 NH2 ARG C 357 -31.181 -33.608 203.234 1.00 23.92 CCHN N1+ ATOM 116 1HB ARG C 357 -36.408 -33.391 204.205 1.00 0.00 CCHN H ATOM 117 2HB ARG C 357 -35.237 -32.243 204.837 1.00 0.00 CCHN H ATOM 118 1HG ARG C 357 -34.664 -33.896 206.707 1.00 0.00 CCHN H ATOM 119 2HG ARG C 357 -35.876 -34.999 206.075 1.00 0.00 CCHN H ATOM 120 1HD ARG C 357 -33.726 -35.733 205.440 1.00 0.00 CCHN H ATOM 121 2HD ARG C 357 -34.730 -35.358 204.036 1.00 0.00 CCHN H ATOM 122 HE ARG C 357 -33.401 -33.080 204.164 1.00 0.00 CCHN H ATOM 123 1HH1 ARG C 357 -30.981 -36.113 203.189 1.00 0.00 CCHN H ATOM 124 2HH1 ARG C 357 -32.548 -36.464 203.839 1.00 0.00 CCHN H ATOM 125 1HH2 ARG C 357 -30.271 -33.915 202.910 1.00 0.00 CCHN H ATOM 126 2HH2 ARG C 357 -31.352 -32.611 203.294 1.00 0.00 CCHN H TER 127 ARG C 357 ATOM 128 CB LYS D 317 -20.532 -27.370 195.903 1.00 18.63 DCHN C ATOM 129 CG LYS D 317 -21.433 -26.259 196.478 1.00 20.07 DCHN C ATOM 130 CD LYS D 317 -22.918 -26.343 196.106 1.00 19.19 DCHN C ATOM 131 CE LYS D 317 -23.645 -27.637 196.448 1.00 21.04 DCHN C ATOM 132 NZ LYS D 317 -23.641 -27.956 197.915 1.00 24.18 DCHN N1+ ATOM 133 1HB LYS D 317 -20.751 -27.574 194.850 1.00 0.00 DCHN H ATOM 134 2HB LYS D 317 -20.694 -28.316 196.436 1.00 0.00 DCHN H ATOM 135 1HG LYS D 317 -21.322 -26.229 197.567 1.00 0.00 DCHN H ATOM 136 2HG LYS D 317 -21.102 -25.276 196.141 1.00 0.00 DCHN H ATOM 137 1HD LYS D 317 -23.435 -25.505 196.589 1.00 0.00 DCHN H ATOM 138 2HD LYS D 317 -23.042 -26.190 195.025 1.00 0.00 DCHN H ATOM 139 1HE LYS D 317 -24.698 -27.578 196.159 1.00 0.00 DCHN H ATOM 140 2HE LYS D 317 -23.215 -28.509 195.946 1.00 0.00 DCHN H ATOM 141 1HZ LYS D 317 -24.542 -28.489 198.122 1.00 0.00 DCHN H ATOM 142 2HZ LYS D 317 -22.879 -28.594 198.182 1.00 0.00 DCHN H ATOM 143 3HZ LYS D 317 -23.554 -27.096 198.511 1.00 0.00 DCHN H TER 144 LYS D 317 HETATM 145 MN1 OEC 1 -24.916 -35.526 203.933 1.00 22.62 OECXMn2+ HETATM 146 MN2 OEC 1 -27.358 -35.220 205.208 1.00 22.88 OECXMn2+ HETATM 147 MN3 OEC 1 -27.307 -33.278 203.246 1.00 23.49 OECXMn2+ HETATM 148 MN4 OEC 1 -27.558 -33.158 200.539 1.00 26.26 OECXMn2+ HETATM 149 Ba1 OEC 1 -27.733 -36.728 201.919 1.00 24.57 OECXBa2+ HETATM 150 O1 OEC 1 -26.467 -36.424 204.226 1.00 22.48 OECX O1- HETATM 151 O2 OEC 1 -28.355 -34.624 203.799 1.00 25.22 OECX O1- HETATM 152 O3 OEC 1 -26.070 -34.078 204.457 1.00 23.27 OECX O1- HETATM 153 O4 OEC 1 -28.462 -32.636 201.974 1.00 26.62 OECX O1- HETATM 154 O5 OEC 1 -26.666 -34.166 201.740 1.00 24.13 OECX O1- HETATM 155 CL CL 79 -22.217 -30.732 198.863 1.00 24.70 CLANCl1- HETATM 156 O HOH 0 14 -25.633 -37.763 196.743 1.00 20.07 WATR O HETATM 157 H1 HOH 0 14 -24.828 -37.871 196.205 1.00 0.00 WATR H HETATM 158 H2 HOH 0 14 -25.507 -38.294 197.564 1.00 0.00 WATR H HETATM 159 O HOH 0 49 -30.457 -28.564 205.550 1.00 24.15 WATR O HETATM 160 H1 HOH 0 49 -30.685 -27.755 205.045 1.00 0.00 WATR H HETATM 161 H2 HOH 0 49 -29.764 -28.956 204.974 1.00 0.00 WATR H HETATM 162 O HOH 0 65 -27.250 -35.684 197.066 1.00 31.68 WATR O HETATM 163 H1 HOH 0 65 -28.026 -35.906 196.523 1.00 0.00 WATR H HETATM 164 H2 HOH 0 65 -26.545 -36.347 196.820 1.00 0.00 WATR H HETATM 165 O HOH 0 67 -25.908 -29.354 197.975 1.00 25.08 WATR O HETATM 166 H1 HOH 0 67 -25.694 -30.305 198.078 1.00 0.00 WATR H HETATM 167 H2 HOH 0 67 -26.432 -29.076 198.773 1.00 0.00 WATR H HETATM 168 O HOH 0 68 -24.883 -31.985 197.930 1.00 30.71 WATR O HETATM 169 H1 HOH 0 68 -24.111 -31.734 198.488 1.00 0.00 WATR H HETATM 170 H2 HOH 0 68 -24.490 -31.953 197.028 1.00 0.00 WATR H HETATM 171 O HOH 0 76 -30.437 -30.907 201.826 1.00 23.89 WATR O HETATM 172 H1 HOH 0 76 -29.951 -30.234 201.265 1.00 0.00 WATR H HETATM 173 H2 HOH 0 76 -29.799 -31.651 201.819 1.00 0.00 WATR H HETATM 174 O HOH 0 77 -27.882 -39.406 202.251 1.00 27.39 WATR O HETATM 175 H1 HOH 0 77 -27.853 -39.862 201.371 1.00 0.00 WATR H HETATM 176 H2 HOH 0 77 -28.714 -39.710 202.676 1.00 0.00 WATR H HETATM 177 O HOH 0 78 -27.585 -37.157 199.275 1.00 26.05 WATR O HETATM 178 H1 HOH 0 78 -26.880 -37.825 199.101 1.00 0.00 WATR H HETATM 179 H2 HOH 0 78 -27.527 -36.518 198.525 1.00 0.00 WATR H HETATM 180 O HOH 0 79 -25.684 -39.132 199.068 1.00 25.50 WATR O HETATM 181 H1 HOH 0 79 -25.300 -38.910 199.947 1.00 0.00 WATR H HETATM 182 H2 HOH 0 79 -26.464 -39.722 199.290 1.00 0.00 WATR H HETATM 183 O HOH 0 124 -26.437 -33.854 198.981 1.00 29.00 WATR O HETATM 184 H2 HOH 0 124 -25.853 -33.146 198.560 1.00 0.00 WATR H HETATM 185 H1 HOH 0 124 -26.891 -34.340 198.254 1.00 0.00 H HETATM 186 O HOH 0 125 -28.398 -31.806 199.289 1.00 22.35 WATR O HETATM 187 H1 HOH 0 125 -29.235 -32.033 198.843 1.00 0.00 WATR H HETATM 188 H2 HOH 0 125 -28.451 -30.821 199.652 1.00 0.00 WATR H HETATM 189 O HOH 0 539 -28.808 -29.728 203.722 1.00 24.55 WATR O HETATM 190 H1 HOH 0 539 -29.501 -30.144 203.162 1.00 0.00 WATR H HETATM 191 H2 HOH 0 539 -28.302 -30.478 204.080 1.00 0.00 WATR H ENDMDL MODEL 2 ATOM 1 CB ASP A 61 -28.763 -27.438 201.560 1.00 21.80 ACHN C ATOM 2 CG ASP A 61 -28.141 -28.475 200.600 1.00 22.68 ACHN C ATOM 3 OD1 ASP A 61 -28.814 -29.545 200.327 1.00 23.26 ACHN O ATOM 4 OD2 ASP A 61 -27.001 -28.258 200.138 1.00 24.86 ACHN O1- ATOM 5 1HB ASP A 61 -28.199 -26.506 201.512 1.00 0.00 ACHN H ATOM 6 2HB ASP A 61 -28.682 -27.851 202.570 1.00 0.00 ACHN H ATOM 7 CB TYR A 161 -31.554 -41.602 195.839 1.00 21.73 ACHN C ATOM 8 CG TYR A 161 -30.467 -41.288 196.832 1.00 21.81 ACHN C ATOM 9 CD1 TYR A 161 -29.932 -42.323 197.604 1.00 22.39 ACHN C ATOM 10 CD2 TYR A 161 -30.034 -39.985 197.078 1.00 21.12 ACHN C ATOM 11 CE1 TYR A 161 -29.047 -42.071 198.644 1.00 21.37 ACHN C ATOM 12 CE2 TYR A 161 -29.104 -39.715 198.075 1.00 20.88 ACHN C ATOM 13 CZ TYR A 161 -28.613 -40.754 198.891 1.00 22.23 ACHN C ATOM 14 OH TYR A 161 -27.750 -40.492 199.882 1.00 22.40 ACHN O ATOM 15 1HB TYR A 161 -31.316 -42.538 195.315 1.00 0.00 ACHN H ATOM 16 2HB TYR A 161 -31.647 -40.835 195.069 1.00 0.00 ACHN H ATOM 17 HD1 TYR A 161 -30.199 -43.350 197.358 1.00 0.00 ACHN H ATOM 18 HD2 TYR A 161 -30.446 -39.174 196.488 1.00 0.00 ACHN H ATOM 19 HE1 TYR A 161 -28.659 -42.889 199.243 1.00 0.00 ACHN H ATOM 20 HE2 TYR A 161 -28.752 -38.706 198.257 1.00 0.00 ACHN H ATOM 21 HH TYR A 161 -27.011 -41.600 200.355 1.00 0.00 H ATOM 22 CB ASP A 170 -30.677 -35.917 198.912 1.00 21.68 ACHN C ATOM 23 CG ASP A 170 -29.857 -35.315 200.077 1.00 22.58 ACHN C ATOM 24 OD1 ASP A 170 -30.039 -35.833 201.198 1.00 23.88 ACHN O ATOM 25 OD2 ASP A 170 -28.940 -34.447 199.799 1.00 23.14 ACHN O1- ATOM 26 1HB ASP A 170 -31.676 -36.160 199.284 1.00 0.00 ACHN H ATOM 27 2HB ASP A 170 -30.182 -36.868 198.692 1.00 0.00 ACHN H ATOM 28 CB ASN A 181 -22.213 -32.089 193.555 1.00 18.23 ACHN C ATOM 29 CG ASN A 181 -22.487 -31.604 194.988 1.00 19.80 ACHN C ATOM 30 OD1 ASN A 181 -23.639 -31.674 195.442 1.00 22.15 ACHN O ATOM 31 ND2 ASN A 181 -21.442 -31.099 195.659 1.00 19.12 ACHN N ATOM 32 1HB ASN A 181 -21.642 -31.335 193.005 1.00 0.00 ACHN H ATOM 33 2HB ASN A 181 -23.191 -32.191 193.089 1.00 0.00 ACHN H ATOM 34 1HD2 ASN A 181 -21.550 -30.892 196.656 1.00 0.00 ACHN H ATOM 35 2HD2 ASN A 181 -20.523 -31.076 195.225 1.00 0.00 ACHN H ATOM 36 CB GLU A 189 -23.568 -40.577 202.349 1.00 21.61 ACHN C ATOM 37 CG GLU A 189 -23.350 -39.139 202.847 1.00 23.95 ACHN C ATOM 38 CD GLU A 189 -24.365 -38.078 202.461 1.00 24.58 ACHN C ATOM 39 OE1 GLU A 189 -25.363 -38.290 201.740 1.00 26.37 ACHN O ATOM 40 OE2 GLU A 189 -24.077 -36.916 202.947 1.00 25.15 ACHN O1- ATOM 41 1HB GLU A 189 -23.685 -40.610 201.261 1.00 0.00 ACHN H ATOM 42 2HB GLU A 189 -24.487 -40.983 202.787 1.00 0.00 ACHN H ATOM 43 1HG GLU A 189 -23.310 -39.110 203.941 1.00 0.00 ACHN H ATOM 44 2HG GLU A 189 -22.388 -38.720 202.537 1.00 0.00 ACHN H ATOM 45 ND1 HIS A 190 -25.905 -44.435 201.390 1.00 23.25 ACHN N ATOM 46 CG HIS A 190 -24.927 -44.119 200.467 1.00 20.61 ACHN C ATOM 47 CB HIS A 190 -23.757 -45.013 200.200 1.00 20.96 ACHN C ATOM 48 NE2 HIS A 190 -26.405 -42.476 200.633 1.00 22.36 ACHN N ATOM 49 CD2 HIS A 190 -25.262 -42.882 199.990 1.00 20.10 ACHN C ATOM 50 CE1 HIS A 190 -26.777 -43.432 201.475 1.00 22.60 ACHN C ATOM 51 HD1 HIS A 190 -25.948 -45.356 201.867 1.00 0.00 ACHN H ATOM 52 1HB HIS A 190 -23.314 -44.741 199.238 1.00 0.00 ACHN H ATOM 53 2HB HIS A 190 -24.099 -46.049 200.145 1.00 0.00 ACHN H ATOM 54 HD2 HIS A 190 -24.786 -42.257 199.260 1.00 0.00 ACHN H ATOM 55 HE1 HIS A 190 -27.651 -43.413 202.102 1.00 0.00 ACHN H ATOM 56 CB ASN A 298 -23.804 -48.261 203.134 1.00 22.17 ACHN C ATOM 57 CG ASN A 298 -24.899 -47.196 203.136 1.00 22.56 ACHN C ATOM 58 OD1 ASN A 298 -25.515 -46.901 202.090 1.00 24.08 ACHN O ATOM 59 ND2 ASN A 298 -25.197 -46.621 204.293 1.00 23.62 ACHN N ATOM 60 1HB ASN A 298 -23.625 -48.639 204.138 1.00 0.00 ACHN H ATOM 61 2HB ASN A 298 -22.871 -47.806 202.799 1.00 0.00 ACHN H ATOM 62 1HD2 ASN A 298 -25.703 -45.721 204.305 1.00 0.00 ACHN H ATOM 63 2HD2 ASN A 298 -24.600 -46.712 205.123 1.00 0.00 ACHN H ATOM 64 ND1 HIS A 332 -21.254 -33.833 203.800 1.00 19.15 ACHN N ATOM 65 CG HIS A 332 -21.593 -33.408 202.529 1.00 20.35 ACHN C ATOM 66 CB HIS A 332 -20.675 -32.681 201.613 1.00 20.37 ACHN C ATOM 67 NE2 HIS A 332 -23.349 -34.359 203.534 1.00 20.03 ACHN N ATOM 68 CD2 HIS A 332 -22.910 -33.748 202.375 1.00 19.86 ACHN C ATOM 69 CE1 HIS A 332 -22.321 -34.389 204.377 1.00 22.82 ACHN C ATOM 70 HD1 HIS A 332 -20.362 -33.710 204.295 1.00 0.00 ACHN H ATOM 71 1HB HIS A 332 -21.225 -32.471 200.692 1.00 0.00 ACHN H ATOM 72 2HB HIS A 332 -19.817 -33.306 201.347 1.00 0.00 ACHN H ATOM 73 HD2 HIS A 332 -23.551 -33.591 201.524 1.00 0.00 ACHN H ATOM 74 HE1 HIS A 332 -22.332 -34.835 205.358 1.00 0.00 ACHN H ATOM 75 CB GLU A 333 -24.225 -29.606 202.864 1.00 21.00 ACHN C ATOM 76 CG GLU A 333 -24.754 -30.208 201.553 1.00 21.57 ACHN C ATOM 77 CD GLU A 333 -25.734 -31.348 201.759 1.00 21.75 ACHN C ATOM 78 OE1 GLU A 333 -26.027 -31.780 202.905 1.00 24.22 ACHN O ATOM 79 OE2 GLU A 333 -26.217 -31.843 200.665 1.00 22.07 ACHN O1- ATOM 80 1HB GLU A 333 -24.070 -30.409 203.579 1.00 0.00 ACHN H ATOM 81 2HB GLU A 333 -24.986 -28.942 203.280 1.00 0.00 ACHN H ATOM 82 1HG GLU A 333 -25.290 -29.464 200.952 1.00 0.00 ACHN H ATOM 83 2HG GLU A 333 -23.972 -30.609 200.900 1.00 0.00 ACHN H ATOM 84 CB ASP A 342 -24.415 -36.721 208.099 1.00 21.99 ACHN C ATOM 85 CG ASP A 342 -25.051 -36.101 206.851 1.00 22.35 ACHN C ATOM 86 OD1 ASP A 342 -26.297 -35.795 206.821 1.00 20.72 ACHN O ATOM 87 OD2 ASP A 342 -24.267 -35.876 205.887 1.00 23.49 ACHN O1- ATOM 88 1HB ASP A 342 -23.687 -35.992 208.472 1.00 0.00 ACHN H ATOM 89 2HB ASP A 342 -23.827 -37.584 207.785 1.00 0.00 ACHN H ATOM 90 CA ALA A 344 -29.944 -38.411 206.107 1.00 24.73 ACHN C ATOM 91 C ALA A 344 -29.321 -37.368 205.205 1.00 25.09 ACHN C ATOM 92 O ALA A 344 -28.665 -36.442 205.832 1.00 0.00 ACHN O ATOM 93 CB ALA A 344 -31.371 -38.013 206.428 1.00 24.24 ACHN C ATOM 94 OXT ALA A 344 -29.443 -37.467 203.971 1.00 0.00 ACHN O1- ATOM 95 HA ALA A 344 -29.885 -39.366 205.585 1.00 0.00 ACHN H ATOM 96 1HB ALA A 344 -31.861 -38.760 207.057 1.00 0.00 ACHN H ATOM 97 2HB ALA A 344 -31.373 -37.040 206.930 1.00 0.00 ACHN H ATOM 98 3HB ALA A 344 -31.947 -37.927 205.505 1.00 0.00 ACHN H TER 99 ALA A 344 ATOM 100 CB GLU C 354 -29.944 -32.104 207.827 1.00 22.38 CCHN C ATOM 101 CG GLU C 354 -28.844 -31.533 206.898 1.00 21.52 CCHN C ATOM 102 CD GLU C 354 -28.281 -32.571 205.939 1.00 22.76 CCHN C ATOM 103 OE1 GLU C 354 -28.110 -33.762 206.348 1.00 22.57 CCHN O ATOM 104 OE2 GLU C 354 -27.979 -32.178 204.756 1.00 23.15 CCHN O1- ATOM 105 1HB GLU C 354 -29.517 -32.533 208.737 1.00 0.00 CCHN H ATOM 106 2HB GLU C 354 -30.452 -32.920 207.295 1.00 0.00 CCHN H ATOM 107 1HG GLU C 354 -29.191 -30.695 206.292 1.00 0.00 CCHN H ATOM 108 2HG GLU C 354 -28.007 -31.146 207.496 1.00 0.00 CCHN H ATOM 109 CB ARG C 357 -35.914 -33.041 205.116 1.00 22.16 CCHN C ATOM 110 CG ARG C 357 -35.166 -34.204 205.788 1.00 22.66 CCHN C ATOM 111 CD ARG C 357 -34.190 -34.925 204.868 1.00 23.36 CCHN C ATOM 112 NE ARG C 357 -33.127 -34.060 204.372 1.00 23.04 CCHN N ATOM 113 CZ ARG C 357 -32.055 -34.509 203.708 1.00 27.46 CCHN C ATOM 114 NH1 ARG C 357 -31.817 -35.821 203.612 1.00 26.40 CCHN N ATOM 115 NH2 ARG C 357 -31.198 -33.640 203.155 1.00 23.92 CCHN N1+ ATOM 116 1HB ARG C 357 -36.411 -33.394 204.206 1.00 0.00 CCHN H ATOM 117 2HB ARG C 357 -35.241 -32.240 204.828 1.00 0.00 CCHN H ATOM 118 1HG ARG C 357 -34.640 -33.886 206.693 1.00 0.00 CCHN H ATOM 119 2HG ARG C 357 -35.859 -34.993 206.083 1.00 0.00 CCHN H ATOM 120 1HD ARG C 357 -33.726 -35.739 205.427 1.00 0.00 CCHN H ATOM 121 2HD ARG C 357 -34.741 -35.365 204.031 1.00 0.00 CCHN H ATOM 122 HE ARG C 357 -33.385 -33.093 204.146 1.00 0.00 CCHN H ATOM 123 1HH1 ARG C 357 -31.000 -36.139 203.106 1.00 0.00 CCHN H ATOM 124 2HH1 ARG C 357 -32.552 -36.496 203.801 1.00 0.00 CCHN H ATOM 125 1HH2 ARG C 357 -30.276 -33.946 202.864 1.00 0.00 CCHN H ATOM 126 2HH2 ARG C 357 -31.357 -32.642 203.233 1.00 0.00 CCHN H TER 127 ARG C 357 ATOM 128 CB LYS D 317 -20.532 -27.371 195.903 1.00 18.63 DCHN C ATOM 129 CG LYS D 317 -21.434 -26.261 196.479 1.00 20.07 DCHN C ATOM 130 CD LYS D 317 -22.919 -26.344 196.104 1.00 19.19 DCHN C ATOM 131 CE LYS D 317 -23.646 -27.638 196.446 1.00 21.04 DCHN C ATOM 132 NZ LYS D 317 -23.647 -27.955 197.913 1.00 24.18 DCHN N1+ ATOM 133 1HB LYS D 317 -20.750 -27.573 194.849 1.00 0.00 DCHN H ATOM 134 2HB LYS D 317 -20.694 -28.317 196.435 1.00 0.00 DCHN H ATOM 135 1HG LYS D 317 -21.325 -26.234 197.568 1.00 0.00 DCHN H ATOM 136 2HG LYS D 317 -21.102 -25.278 196.145 1.00 0.00 DCHN H ATOM 137 1HD LYS D 317 -23.436 -25.506 196.587 1.00 0.00 DCHN H ATOM 138 2HD LYS D 317 -23.040 -26.190 195.024 1.00 0.00 DCHN H ATOM 139 1HE LYS D 317 -24.698 -27.579 196.153 1.00 0.00 DCHN H ATOM 140 2HE LYS D 317 -23.214 -28.510 195.946 1.00 0.00 DCHN H ATOM 141 1HZ LYS D 317 -24.549 -28.487 198.119 1.00 0.00 DCHN H ATOM 142 2HZ LYS D 317 -22.886 -28.594 198.183 1.00 0.00 DCHN H ATOM 143 3HZ LYS D 317 -23.559 -27.095 198.509 1.00 0.00 DCHN H TER 144 LYS D 317 HETATM 145 MN1 OEC 1 -24.920 -35.519 203.914 1.00 22.62 OECXMn2+ HETATM 146 MN2 OEC 1 -27.361 -35.236 205.199 1.00 22.88 OECXMn2+ HETATM 147 MN3 OEC 1 -27.314 -33.306 203.235 1.00 23.49 OECXMn2+ HETATM 148 MN4 OEC 1 -27.535 -33.197 200.526 1.00 26.26 OECXMn2+ HETATM 149 Sr1 OEC 1 -27.737 -36.681 202.037 1.00 24.57 OECXSr2+ HETATM 150 O1 OEC 1 -26.478 -36.429 204.184 1.00 22.48 OECX O1- HETATM 151 O2 OEC 1 -28.364 -34.653 203.785 1.00 25.22 OECX O1- HETATM 152 O3 OEC 1 -26.077 -34.086 204.460 1.00 23.27 OECX O1- HETATM 153 O4 OEC 1 -28.449 -32.660 201.952 1.00 26.62 OECX O1- HETATM 154 O5 OEC 1 -26.688 -34.238 201.740 1.00 24.13 OECX O1- HETATM 155 CL CL 79 -22.210 -30.734 198.860 1.00 24.70 CLANCl1- HETATM 156 O HOH 0 14 -25.659 -37.859 196.793 1.00 20.07 WATR O HETATM 157 H1 HOH 0 14 -24.838 -37.915 196.274 1.00 0.00 WATR H HETATM 158 H2 HOH 0 14 -25.510 -38.349 197.636 1.00 0.00 WATR H HETATM 159 O HOH 0 49 -30.451 -28.564 205.546 1.00 24.15 WATR O HETATM 160 H1 HOH 0 49 -30.682 -27.757 205.040 1.00 0.00 WATR H HETATM 161 H2 HOH 0 49 -29.758 -28.956 204.971 1.00 0.00 WATR H HETATM 162 O HOH 0 65 -27.295 -35.817 197.195 1.00 31.68 WATR O HETATM 163 H1 HOH 0 65 -28.084 -36.051 196.675 1.00 0.00 WATR H HETATM 164 H2 HOH 0 65 -26.592 -36.477 196.933 1.00 0.00 WATR H HETATM 165 O HOH 0 67 -25.912 -29.357 197.976 1.00 25.08 WATR O HETATM 166 H1 HOH 0 67 -25.699 -30.309 198.072 1.00 0.00 WATR H HETATM 167 H2 HOH 0 67 -26.433 -29.083 198.778 1.00 0.00 WATR H HETATM 168 O HOH 0 68 -24.883 -31.987 197.918 1.00 30.71 WATR O HETATM 169 H1 HOH 0 68 -24.115 -31.735 198.480 1.00 0.00 WATR H HETATM 170 H2 HOH 0 68 -24.486 -31.950 197.018 1.00 0.00 WATR H HETATM 171 O HOH 0 76 -30.428 -30.925 201.827 1.00 23.89 WATR O HETATM 172 H1 HOH 0 76 -29.948 -30.247 201.267 1.00 0.00 WATR H HETATM 173 H2 HOH 0 76 -29.782 -31.663 201.814 1.00 0.00 WATR H HETATM 174 O HOH 0 77 -27.990 -39.192 202.195 1.00 27.39 WATR O HETATM 175 H1 HOH 0 77 -27.943 -39.697 201.341 1.00 0.00 WATR H HETATM 176 H2 HOH 0 77 -28.808 -39.493 202.645 1.00 0.00 WATR H HETATM 177 O HOH 0 78 -27.515 -37.121 199.547 1.00 26.05 WATR O HETATM 178 H1 HOH 0 78 -26.833 -37.805 199.348 1.00 0.00 WATR H HETATM 179 H2 HOH 0 78 -27.504 -36.524 198.761 1.00 0.00 WATR H HETATM 180 O HOH 0 79 -25.671 -39.146 199.173 1.00 25.50 WATR O HETATM 181 H1 HOH 0 79 -25.312 -38.922 200.062 1.00 0.00 WATR H HETATM 182 H2 HOH 0 79 -26.468 -39.720 199.371 1.00 0.00 WATR H HETATM 183 O HOH 0 124 -26.417 -33.876 198.967 1.00 29.00 WATR O HETATM 184 H2 HOH 0 124 -25.848 -33.162 198.535 1.00 0.00 WATR H HETATM 185 H1 HOH 0 124 -26.868 -34.391 198.258 1.00 0.00 H HETATM 186 O HOH 0 125 -28.362 -31.818 199.286 1.00 22.35 WATR O HETATM 187 H1 HOH 0 125 -29.199 -32.050 198.842 1.00 0.00 WATR H HETATM 188 H2 HOH 0 125 -28.427 -30.839 199.654 1.00 0.00 WATR H HETATM 189 O HOH 0 539 -28.803 -29.736 203.721 1.00 24.55 WATR O HETATM 190 H1 HOH 0 539 -29.495 -30.156 203.163 1.00 0.00 WATR H HETATM 191 H2 HOH 0 539 -28.296 -30.484 204.081 1.00 0.00 WATR H ENDMDL MODEL 3 ATOM 1 CB ASP A 61 -28.760 -27.424 201.560 1.00 21.80 ACHN C ATOM 2 CG ASP A 61 -28.134 -28.467 200.609 1.00 22.68 ACHN C ATOM 3 OD1 ASP A 61 -28.806 -29.538 200.336 1.00 23.26 ACHN O ATOM 4 OD2 ASP A 61 -26.992 -28.254 200.150 1.00 24.86 ACHN O1- ATOM 5 1HB ASP A 61 -28.202 -26.489 201.499 1.00 0.00 ACHN H ATOM 6 2HB ASP A 61 -28.670 -27.825 202.573 1.00 0.00 ACHN H ATOM 7 CB TYR A 161 -31.550 -41.594 195.849 1.00 21.73 ACHN C ATOM 8 CG TYR A 161 -30.465 -41.286 196.849 1.00 21.81 ACHN C ATOM 9 CD1 TYR A 161 -29.927 -42.330 197.608 1.00 22.39 ACHN C ATOM 10 CD2 TYR A 161 -30.028 -39.985 197.104 1.00 21.12 ACHN C ATOM 11 CE1 TYR A 161 -29.039 -42.092 198.649 1.00 21.37 ACHN C ATOM 12 CE2 TYR A 161 -29.091 -39.727 198.101 1.00 20.88 ACHN C ATOM 13 CZ TYR A 161 -28.615 -40.778 198.898 1.00 22.23 ACHN C ATOM 14 OH TYR A 161 -27.754 -40.509 199.912 1.00 22.40 ACHN O ATOM 15 1HB TYR A 161 -31.307 -42.526 195.320 1.00 0.00 ACHN H ATOM 16 2HB TYR A 161 -31.639 -40.822 195.084 1.00 0.00 ACHN H ATOM 17 HD1 TYR A 161 -30.196 -43.353 197.354 1.00 0.00 ACHN H ATOM 18 HD2 TYR A 161 -30.437 -39.167 196.522 1.00 0.00 ACHN H ATOM 19 HE1 TYR A 161 -28.649 -42.910 199.243 1.00 0.00 ACHN H ATOM 20 HE2 TYR A 161 -28.730 -38.722 198.290 1.00 0.00 ACHN H ATOM 21 HH TYR A 161 -27.172 -41.413 200.258 1.00 0.00 H ATOM 22 CB ASP A 170 -30.618 -35.884 198.929 1.00 21.68 ACHN C ATOM 23 CG ASP A 170 -29.760 -35.241 200.043 1.00 22.58 ACHN C ATOM 24 OD1 ASP A 170 -29.850 -35.733 201.186 1.00 23.88 ACHN O ATOM 25 OD2 ASP A 170 -28.915 -34.328 199.700 1.00 23.14 ACHN O1- ATOM 26 1HB ASP A 170 -31.599 -36.130 199.345 1.00 0.00 ACHN H ATOM 27 2HB ASP A 170 -30.120 -36.835 198.713 1.00 0.00 ACHN H ATOM 28 CB ASN A 181 -22.211 -32.088 193.550 1.00 18.23 ACHN C ATOM 29 CG ASN A 181 -22.482 -31.598 194.981 1.00 19.80 ACHN C ATOM 30 OD1 ASN A 181 -23.634 -31.665 195.434 1.00 22.15 ACHN O ATOM 31 ND2 ASN A 181 -21.436 -31.094 195.651 1.00 19.12 ACHN N ATOM 32 1HB ASN A 181 -21.640 -31.337 192.996 1.00 0.00 ACHN H ATOM 33 2HB ASN A 181 -23.190 -32.190 193.087 1.00 0.00 ACHN H ATOM 34 1HD2 ASN A 181 -21.541 -30.884 196.648 1.00 0.00 ACHN H ATOM 35 2HD2 ASN A 181 -20.517 -31.075 195.215 1.00 0.00 ACHN H ATOM 36 CB GLU A 189 -23.569 -40.579 202.348 1.00 21.61 ACHN C ATOM 37 CG GLU A 189 -23.349 -39.140 202.843 1.00 23.95 ACHN C ATOM 38 CD GLU A 189 -24.370 -38.078 202.477 1.00 24.58 ACHN C ATOM 39 OE1 GLU A 189 -25.396 -38.286 201.796 1.00 26.37 ACHN O ATOM 40 OE2 GLU A 189 -24.055 -36.915 202.945 1.00 25.15 ACHN O1- ATOM 41 1HB GLU A 189 -23.686 -40.617 201.260 1.00 0.00 ACHN H ATOM 42 2HB GLU A 189 -24.487 -40.987 202.784 1.00 0.00 ACHN H ATOM 43 1HG GLU A 189 -23.297 -39.113 203.937 1.00 0.00 ACHN H ATOM 44 2HG GLU A 189 -22.392 -38.719 202.524 1.00 0.00 ACHN H ATOM 45 ND1 HIS A 190 -25.920 -44.429 201.373 1.00 23.25 ACHN N ATOM 46 CG HIS A 190 -24.933 -44.112 200.462 1.00 20.61 ACHN C ATOM 47 CB HIS A 190 -23.761 -45.009 200.201 1.00 20.96 ACHN C ATOM 48 NE2 HIS A 190 -26.425 -42.452 200.607 1.00 22.36 ACHN N ATOM 49 CD2 HIS A 190 -25.272 -42.872 199.989 1.00 20.10 ACHN C ATOM 50 CE1 HIS A 190 -26.791 -43.415 201.439 1.00 22.60 ACHN C ATOM 51 HD1 HIS A 190 -25.972 -45.341 201.852 1.00 0.00 ACHN H ATOM 52 1HB HIS A 190 -23.315 -44.740 199.240 1.00 0.00 ACHN H ATOM 53 2HB HIS A 190 -24.102 -46.045 200.146 1.00 0.00 ACHN H ATOM 54 HD2 HIS A 190 -24.774 -42.256 199.264 1.00 0.00 ACHN H ATOM 55 HE1 HIS A 190 -27.667 -43.408 202.065 1.00 0.00 ACHN H ATOM 56 CB ASN A 298 -23.804 -48.260 203.133 1.00 22.17 ACHN C ATOM 57 CG ASN A 298 -24.904 -47.197 203.134 1.00 22.56 ACHN C ATOM 58 OD1 ASN A 298 -25.525 -46.911 202.091 1.00 24.08 ACHN O ATOM 59 ND2 ASN A 298 -25.198 -46.618 204.290 1.00 23.62 ACHN N ATOM 60 1HB ASN A 298 -23.625 -48.637 204.138 1.00 0.00 ACHN H ATOM 61 2HB ASN A 298 -22.873 -47.804 202.797 1.00 0.00 ACHN H ATOM 62 1HD2 ASN A 298 -25.702 -45.718 204.298 1.00 0.00 ACHN H ATOM 63 2HD2 ASN A 298 -24.597 -46.705 205.118 1.00 0.00 ACHN H ATOM 64 ND1 HIS A 332 -21.255 -33.833 203.800 1.00 19.15 ACHN N ATOM 65 CG HIS A 332 -21.590 -33.409 202.527 1.00 20.35 ACHN C ATOM 66 CB HIS A 332 -20.672 -32.682 201.613 1.00 20.37 ACHN C ATOM 67 NE2 HIS A 332 -23.348 -34.361 203.527 1.00 20.03 ACHN N ATOM 68 CD2 HIS A 332 -22.905 -33.751 202.369 1.00 19.86 ACHN C ATOM 69 CE1 HIS A 332 -22.323 -34.390 204.374 1.00 22.82 ACHN C ATOM 70 HD1 HIS A 332 -20.364 -33.710 204.297 1.00 0.00 ACHN H ATOM 71 1HB HIS A 332 -21.221 -32.473 200.691 1.00 0.00 ACHN H ATOM 72 2HB HIS A 332 -19.813 -33.306 201.348 1.00 0.00 ACHN H ATOM 73 HD2 HIS A 332 -23.544 -33.595 201.516 1.00 0.00 ACHN H ATOM 74 HE1 HIS A 332 -22.336 -34.837 205.354 1.00 0.00 ACHN H ATOM 75 CB GLU A 333 -24.225 -29.603 202.867 1.00 21.00 ACHN C ATOM 76 CG GLU A 333 -24.737 -30.215 201.557 1.00 21.57 ACHN C ATOM 77 CD GLU A 333 -25.704 -31.364 201.756 1.00 21.75 ACHN C ATOM 78 OE1 GLU A 333 -26.015 -31.799 202.896 1.00 24.22 ACHN O ATOM 79 OE2 GLU A 333 -26.158 -31.866 200.656 1.00 22.07 ACHN O1- ATOM 80 1HB GLU A 333 -24.076 -30.399 203.592 1.00 0.00 ACHN H ATOM 81 2HB GLU A 333 -24.989 -28.934 203.268 1.00 0.00 ACHN H ATOM 82 1HG GLU A 333 -25.278 -29.478 200.950 1.00 0.00 ACHN H ATOM 83 2HG GLU A 333 -23.949 -30.610 200.907 1.00 0.00 ACHN H ATOM 84 CB ASP A 342 -24.417 -36.721 208.095 1.00 21.99 ACHN C ATOM 85 CG ASP A 342 -25.049 -36.106 206.840 1.00 22.35 ACHN C ATOM 86 OD1 ASP A 342 -26.293 -35.791 206.806 1.00 20.72 ACHN O ATOM 87 OD2 ASP A 342 -24.267 -35.894 205.873 1.00 23.49 ACHN O1- ATOM 88 1HB ASP A 342 -23.692 -35.988 208.467 1.00 0.00 ACHN H ATOM 89 2HB ASP A 342 -23.826 -37.583 207.787 1.00 0.00 ACHN H ATOM 90 CA ALA A 344 -29.934 -38.402 206.102 1.00 24.73 ACHN C ATOM 91 C ALA A 344 -29.306 -37.342 205.220 1.00 25.09 ACHN C ATOM 92 O ALA A 344 -28.643 -36.436 205.852 1.00 0.00 ACHN O ATOM 93 CB ALA A 344 -31.366 -38.015 206.416 1.00 24.24 ACHN C ATOM 94 OXT ALA A 344 -29.440 -37.414 203.978 1.00 0.00 ACHN O1- ATOM 95 HA ALA A 344 -29.866 -39.352 205.571 1.00 0.00 ACHN H ATOM 96 1HB ALA A 344 -31.853 -38.764 207.045 1.00 0.00 ACHN H ATOM 97 2HB ALA A 344 -31.379 -37.041 206.915 1.00 0.00 ACHN H ATOM 98 3HB ALA A 344 -31.942 -37.939 205.492 1.00 0.00 ACHN H TER 99 ALA A 344 ATOM 100 CB GLU C 354 -29.940 -32.099 207.819 1.00 22.38 CCHN C ATOM 101 CG GLU C 354 -28.884 -31.531 206.839 1.00 21.52 CCHN C ATOM 102 CD GLU C 354 -28.300 -32.576 205.900 1.00 22.76 CCHN C ATOM 103 OE1 GLU C 354 -28.109 -33.760 206.324 1.00 22.57 CCHN O ATOM 104 OE2 GLU C 354 -28.000 -32.193 204.713 1.00 23.15 CCHN O1- ATOM 105 1HB GLU C 354 -29.476 -32.498 208.724 1.00 0.00 CCHN H ATOM 106 2HB GLU C 354 -30.450 -32.937 207.325 1.00 0.00 CCHN H ATOM 107 1HG GLU C 354 -29.280 -30.734 206.207 1.00 0.00 CCHN H ATOM 108 2HG GLU C 354 -28.049 -31.086 207.396 1.00 0.00 CCHN H ATOM 109 CB ARG C 357 -35.917 -33.042 205.112 1.00 22.16 CCHN C ATOM 110 CG ARG C 357 -35.141 -34.180 205.793 1.00 22.66 CCHN C ATOM 111 CD ARG C 357 -34.197 -34.933 204.862 1.00 23.36 CCHN C ATOM 112 NE ARG C 357 -33.166 -34.091 204.270 1.00 23.04 CCHN N ATOM 113 CZ ARG C 357 -32.072 -34.555 203.654 1.00 27.46 CCHN C ATOM 114 NH1 ARG C 357 -31.836 -35.870 203.606 1.00 26.40 CCHN N ATOM 115 NH2 ARG C 357 -31.207 -33.701 203.096 1.00 23.92 CCHN N1+ ATOM 116 1HB ARG C 357 -36.425 -33.420 204.218 1.00 0.00 CCHN H ATOM 117 2HB ARG C 357 -35.263 -32.236 204.797 1.00 0.00 CCHN H ATOM 118 1HG ARG C 357 -34.585 -33.834 206.668 1.00 0.00 CCHN H ATOM 119 2HG ARG C 357 -35.818 -34.961 206.138 1.00 0.00 CCHN H ATOM 120 1HD ARG C 357 -33.700 -35.718 205.436 1.00 0.00 CCHN H ATOM 121 2HD ARG C 357 -34.786 -35.415 204.076 1.00 0.00 CCHN H ATOM 122 HE ARG C 357 -33.426 -33.130 204.018 1.00 0.00 CCHN H ATOM 123 1HH1 ARG C 357 -30.932 -36.235 203.329 1.00 0.00 CCHN H ATOM 124 2HH1 ARG C 357 -32.576 -36.536 203.815 1.00 0.00 CCHN H ATOM 125 1HH2 ARG C 357 -30.337 -34.039 202.700 1.00 0.00 CCHN H ATOM 126 2HH2 ARG C 357 -31.348 -32.699 203.156 1.00 0.00 CCHN H TER 127 ARG C 357 ATOM 128 CB LYS D 317 -20.532 -27.369 195.902 1.00 18.63 DCHN C ATOM 129 CG LYS D 317 -21.431 -26.254 196.475 1.00 20.07 DCHN C ATOM 130 CD LYS D 317 -22.916 -26.331 196.099 1.00 19.19 DCHN C ATOM 131 CE LYS D 317 -23.647 -27.623 196.439 1.00 21.04 DCHN C ATOM 132 NZ LYS D 317 -23.639 -27.947 197.904 1.00 24.18 DCHN N1+ ATOM 133 1HB LYS D 317 -20.750 -27.574 194.849 1.00 0.00 DCHN H ATOM 134 2HB LYS D 317 -20.696 -28.313 196.438 1.00 0.00 DCHN H ATOM 135 1HG LYS D 317 -21.324 -26.225 197.564 1.00 0.00 DCHN H ATOM 136 2HG LYS D 317 -21.095 -25.272 196.140 1.00 0.00 DCHN H ATOM 137 1HD LYS D 317 -23.430 -25.493 196.584 1.00 0.00 DCHN H ATOM 138 2HD LYS D 317 -23.037 -26.175 195.019 1.00 0.00 DCHN H ATOM 139 1HE LYS D 317 -24.700 -27.559 196.153 1.00 0.00 DCHN H ATOM 140 2HE LYS D 317 -23.221 -28.495 195.932 1.00 0.00 DCHN H ATOM 141 1HZ LYS D 317 -24.543 -28.475 198.113 1.00 0.00 DCHN H ATOM 142 2HZ LYS D 317 -22.878 -28.589 198.167 1.00 0.00 DCHN H ATOM 143 3HZ LYS D 317 -23.547 -27.090 198.503 1.00 0.00 DCHN H TER 144 LYS D 317 HETATM 145 MN1 OEC 1 -24.919 -35.525 203.890 1.00 22.62 OECXMn2+ HETATM 146 MN2 OEC 1 -27.348 -35.230 205.179 1.00 22.88 OECXMn2+ HETATM 147 MN3 OEC 1 -27.319 -33.319 203.200 1.00 23.49 OECXMn2+ HETATM 148 MN4 OEC 1 -27.501 -33.188 200.487 1.00 26.26 OECXMn2+ HETATM 149 CA1 OEC 1 -27.765 -36.607 202.131 1.00 24.57 OECXCa2+ HETATM 150 O1 OEC 1 -26.491 -36.431 204.136 1.00 22.48 OECX O1- HETATM 151 O2 OEC 1 -28.361 -34.674 203.762 1.00 25.22 OECX O1- HETATM 152 O3 OEC 1 -26.072 -34.088 204.441 1.00 23.27 OECX O1- HETATM 153 O4 OEC 1 -28.428 -32.654 201.911 1.00 26.62 OECX O1- HETATM 154 O5 OEC 1 -26.715 -34.279 201.712 1.00 24.13 OECX O1- HETATM 155 CL CL 79 -22.192 -30.726 198.846 1.00 24.70 CLANCl1- HETATM 156 O HOH 0 14 -25.662 -37.882 196.816 1.00 20.07 WATR O HETATM 157 H1 HOH 0 14 -24.840 -37.912 196.294 1.00 0.00 WATR H HETATM 158 H2 HOH 0 14 -25.485 -38.340 197.671 1.00 0.00 WATR H HETATM 159 O HOH 0 49 -30.389 -28.578 205.522 1.00 24.15 WATR O HETATM 160 H1 HOH 0 49 -30.653 -27.783 205.013 1.00 0.00 WATR H HETATM 161 H2 HOH 0 49 -29.677 -28.941 204.949 1.00 0.00 WATR H HETATM 162 O HOH 0 65 -27.283 -35.861 197.324 1.00 31.68 WATR O HETATM 163 H1 HOH 0 65 -28.062 -36.036 196.770 1.00 0.00 WATR H HETATM 164 H2 HOH 0 65 -26.587 -36.518 197.032 1.00 0.00 WATR H HETATM 165 O HOH 0 67 -25.912 -29.328 197.973 1.00 25.08 WATR O HETATM 166 H1 HOH 0 67 -25.706 -30.284 198.052 1.00 0.00 WATR H HETATM 167 H2 HOH 0 67 -26.427 -29.063 198.781 1.00 0.00 WATR H HETATM 168 O HOH 0 68 -24.869 -31.941 197.901 1.00 30.71 WATR O HETATM 169 H1 HOH 0 68 -24.105 -31.693 198.470 1.00 0.00 WATR H HETATM 170 H2 HOH 0 68 -24.463 -31.907 197.004 1.00 0.00 WATR H HETATM 171 O HOH 0 76 -30.419 -30.935 201.831 1.00 23.89 WATR O HETATM 172 H1 HOH 0 76 -29.952 -30.252 201.268 1.00 0.00 WATR H HETATM 173 H2 HOH 0 76 -29.757 -31.659 201.820 1.00 0.00 WATR H HETATM 174 O HOH 0 77 -28.100 -38.973 202.155 1.00 27.39 WATR O HETATM 175 H1 HOH 0 77 -28.006 -39.533 201.351 1.00 0.00 WATR H HETATM 176 H2 HOH 0 77 -28.888 -39.295 202.639 1.00 0.00 WATR H HETATM 177 O HOH 0 78 -27.467 -37.059 199.763 1.00 26.05 WATR O HETATM 178 H1 HOH 0 78 -26.778 -37.732 199.558 1.00 0.00 WATR H HETATM 179 H2 HOH 0 78 -27.483 -36.486 198.959 1.00 0.00 WATR H HETATM 180 O HOH 0 79 -25.654 -39.096 199.230 1.00 25.50 WATR O HETATM 181 H1 HOH 0 79 -25.300 -38.919 200.134 1.00 0.00 WATR H HETATM 182 H2 HOH 0 79 -26.428 -39.691 199.387 1.00 0.00 WATR H HETATM 183 O HOH 0 124 -26.361 -33.851 198.946 1.00 29.00 WATR O HETATM 184 H2 HOH 0 124 -25.806 -33.127 198.510 1.00 0.00 WATR H HETATM 185 H1 HOH 0 124 -26.798 -34.392 198.246 1.00 0.00 H HETATM 186 O HOH 0 125 -28.288 -31.772 199.258 1.00 22.35 WATR O HETATM 187 H1 HOH 0 125 -29.128 -32.016 198.826 1.00 0.00 WATR H HETATM 188 H2 HOH 0 125 -28.381 -30.802 199.656 1.00 0.00 WATR H HETATM 189 O HOH 0 539 -28.732 -29.726 203.678 1.00 24.55 WATR O HETATM 190 H1 HOH 0 539 -29.447 -30.144 203.150 1.00 0.00 WATR H HETATM 191 H2 HOH 0 539 -28.244 -30.478 204.056 1.00 0.00 WATR H ENDMDL MODEL 4 ATOM 1 CB ASP A 61 -28.762 -27.432 201.562 1.00 21.80 ACHN C ATOM 2 CG ASP A 61 -28.134 -28.470 200.608 1.00 22.68 ACHN C ATOM 3 OD1 ASP A 61 -28.801 -29.544 200.337 1.00 23.26 ACHN O ATOM 4 OD2 ASP A 61 -26.993 -28.254 200.149 1.00 24.86 ACHN O1- ATOM 5 1HB ASP A 61 -28.201 -26.498 201.511 1.00 0.00 ACHN H ATOM 6 2HB ASP A 61 -28.680 -27.841 202.573 1.00 0.00 ACHN H ATOM 7 CB TYR A 161 -31.542 -41.592 195.863 1.00 21.73 ACHN C ATOM 8 CG TYR A 161 -30.464 -41.259 196.868 1.00 21.81 ACHN C ATOM 9 CD1 TYR A 161 -29.915 -42.282 197.648 1.00 22.39 ACHN C ATOM 10 CD2 TYR A 161 -30.032 -39.952 197.099 1.00 21.12 ACHN C ATOM 11 CE1 TYR A 161 -29.035 -42.016 198.689 1.00 21.37 ACHN C ATOM 12 CE2 TYR A 161 -29.102 -39.666 198.097 1.00 20.88 ACHN C ATOM 13 CZ TYR A 161 -28.628 -40.694 198.927 1.00 22.23 ACHN C ATOM 14 OH TYR A 161 -27.806 -40.388 199.966 1.00 22.40 ACHN O ATOM 15 1HB TYR A 161 -31.287 -42.527 195.347 1.00 0.00 ACHN H ATOM 16 2HB TYR A 161 -31.632 -40.829 195.089 1.00 0.00 ACHN H ATOM 17 HD1 TYR A 161 -30.168 -43.313 197.408 1.00 0.00 ACHN H ATOM 18 HD2 TYR A 161 -30.438 -39.150 196.494 1.00 0.00 ACHN H ATOM 19 HE1 TYR A 161 -28.641 -42.822 199.298 1.00 0.00 ACHN H ATOM 20 HE2 TYR A 161 -28.733 -38.655 198.243 1.00 0.00 ACHN H ATOM 21 HH TYR A 161 -27.212 -41.268 200.292 1.00 0.00 H ATOM 22 CB ASP A 170 -30.621 -35.887 198.938 1.00 21.68 ACHN C ATOM 23 CG ASP A 170 -29.715 -35.300 200.062 1.00 22.58 ACHN C ATOM 24 OD1 ASP A 170 -29.740 -35.898 201.167 1.00 23.88 ACHN O ATOM 25 OD2 ASP A 170 -28.942 -34.324 199.761 1.00 23.14 ACHN O1- ATOM 26 1HB ASP A 170 -31.607 -36.089 199.368 1.00 0.00 ACHN H ATOM 27 2HB ASP A 170 -30.185 -36.866 198.713 1.00 0.00 ACHN H ATOM 28 CB ASN A 181 -22.212 -32.088 193.552 1.00 18.23 ACHN C ATOM 29 CG ASN A 181 -22.486 -31.602 194.983 1.00 19.80 ACHN C ATOM 30 OD1 ASN A 181 -23.639 -31.667 195.434 1.00 22.15 ACHN O ATOM 31 ND2 ASN A 181 -21.440 -31.102 195.657 1.00 19.12 ACHN N ATOM 32 1HB ASN A 181 -21.640 -31.336 193.001 1.00 0.00 ACHN H ATOM 33 2HB ASN A 181 -23.190 -32.190 193.086 1.00 0.00 ACHN H ATOM 34 1HD2 ASN A 181 -21.547 -30.901 196.656 1.00 0.00 ACHN H ATOM 35 2HD2 ASN A 181 -20.520 -31.085 195.224 1.00 0.00 ACHN H ATOM 36 CB GLU A 189 -23.567 -40.595 202.347 1.00 21.61 ACHN C ATOM 37 CG GLU A 189 -23.362 -39.170 202.867 1.00 23.95 ACHN C ATOM 38 CD GLU A 189 -24.366 -38.166 202.371 1.00 24.58 ACHN C ATOM 39 OE1 GLU A 189 -25.260 -38.480 201.562 1.00 26.37 ACHN O ATOM 40 OE2 GLU A 189 -24.181 -36.967 202.819 1.00 25.15 ACHN O1- ATOM 41 1HB GLU A 189 -23.671 -40.612 201.259 1.00 0.00 ACHN H ATOM 42 2HB GLU A 189 -24.490 -41.012 202.762 1.00 0.00 ACHN H ATOM 43 1HG GLU A 189 -23.385 -39.126 203.961 1.00 0.00 ACHN H ATOM 44 2HG GLU A 189 -22.388 -38.742 202.607 1.00 0.00 ACHN H ATOM 45 ND1 HIS A 190 -25.937 -44.384 201.371 1.00 23.25 ACHN N ATOM 46 CG HIS A 190 -24.943 -44.070 200.466 1.00 20.61 ACHN C ATOM 47 CB HIS A 190 -23.774 -44.987 200.208 1.00 20.96 ACHN C ATOM 48 NE2 HIS A 190 -26.437 -42.394 200.610 1.00 22.36 ACHN N ATOM 49 CD2 HIS A 190 -25.281 -42.823 199.998 1.00 20.10 ACHN C ATOM 50 CE1 HIS A 190 -26.804 -43.363 201.437 1.00 22.60 ACHN C ATOM 51 HD1 HIS A 190 -25.995 -45.294 201.850 1.00 0.00 ACHN H ATOM 52 1HB HIS A 190 -23.327 -44.726 199.244 1.00 0.00 ACHN H ATOM 53 2HB HIS A 190 -24.130 -46.019 200.154 1.00 0.00 ACHN H ATOM 54 HD2 HIS A 190 -24.787 -42.210 199.269 1.00 0.00 ACHN H ATOM 55 HE1 HIS A 190 -27.679 -43.359 202.064 1.00 0.00 ACHN H ATOM 56 CB ASN A 298 -23.807 -48.256 203.129 1.00 22.17 ACHN C ATOM 57 CG ASN A 298 -24.906 -47.190 203.125 1.00 22.56 ACHN C ATOM 58 OD1 ASN A 298 -25.521 -46.895 202.082 1.00 24.08 ACHN O ATOM 59 ND2 ASN A 298 -25.203 -46.618 204.286 1.00 23.62 ACHN N ATOM 60 1HB ASN A 298 -23.630 -48.630 204.135 1.00 0.00 ACHN H ATOM 61 2HB ASN A 298 -22.875 -47.802 202.794 1.00 0.00 ACHN H ATOM 62 1HD2 ASN A 298 -25.701 -45.714 204.295 1.00 0.00 ACHN H ATOM 63 2HD2 ASN A 298 -24.601 -46.710 205.112 1.00 0.00 ACHN H ATOM 64 ND1 HIS A 332 -21.339 -33.846 203.821 1.00 19.15 ACHN N ATOM 65 CG HIS A 332 -21.633 -33.410 202.540 1.00 20.35 ACHN C ATOM 66 CB HIS A 332 -20.687 -32.688 201.641 1.00 20.37 ACHN C ATOM 67 NE2 HIS A 332 -23.414 -34.420 203.455 1.00 20.03 ACHN N ATOM 68 CD2 HIS A 332 -22.936 -33.775 202.328 1.00 19.86 ACHN C ATOM 69 CE1 HIS A 332 -22.421 -34.437 204.341 1.00 22.82 ACHN C ATOM 70 HD1 HIS A 332 -20.462 -33.724 204.342 1.00 0.00 ACHN H ATOM 71 1HB HIS A 332 -21.220 -32.489 200.708 1.00 0.00 ACHN H ATOM 72 2HB HIS A 332 -19.831 -33.324 201.394 1.00 0.00 ACHN H ATOM 73 HD2 HIS A 332 -23.543 -33.614 201.452 1.00 0.00 ACHN H ATOM 74 HE1 HIS A 332 -22.463 -34.899 205.314 1.00 0.00 ACHN H ATOM 75 CB GLU A 333 -24.224 -29.602 202.876 1.00 21.00 ACHN C ATOM 76 CG GLU A 333 -24.744 -30.207 201.569 1.00 21.57 ACHN C ATOM 77 CD GLU A 333 -25.706 -31.357 201.767 1.00 21.75 ACHN C ATOM 78 OE1 GLU A 333 -26.018 -31.795 202.909 1.00 24.22 ACHN O ATOM 79 OE2 GLU A 333 -26.156 -31.854 200.665 1.00 22.07 ACHN O1- ATOM 80 1HB GLU A 333 -24.070 -30.400 203.597 1.00 0.00 ACHN H ATOM 81 2HB GLU A 333 -24.984 -28.933 203.285 1.00 0.00 ACHN H ATOM 82 1HG GLU A 333 -25.294 -29.469 200.971 1.00 0.00 ACHN H ATOM 83 2HG GLU A 333 -23.961 -30.596 200.909 1.00 0.00 ACHN H ATOM 84 CB ASP A 342 -24.451 -36.698 208.070 1.00 21.99 ACHN C ATOM 85 CG ASP A 342 -25.107 -36.178 206.770 1.00 22.35 ACHN C ATOM 86 OD1 ASP A 342 -26.350 -35.843 206.744 1.00 20.72 ACHN O ATOM 87 OD2 ASP A 342 -24.360 -36.054 205.765 1.00 23.49 ACHN O1- ATOM 88 1HB ASP A 342 -23.786 -35.898 208.416 1.00 0.00 ACHN H ATOM 89 2HB ASP A 342 -23.797 -37.527 207.802 1.00 0.00 ACHN H ATOM 90 CA ALA A 344 -29.941 -38.414 206.102 1.00 24.73 ACHN C ATOM 91 C ALA A 344 -29.347 -37.330 205.232 1.00 25.09 ACHN C ATOM 92 O ALA A 344 -28.686 -36.430 205.857 1.00 0.00 ACHN O ATOM 93 CB ALA A 344 -31.381 -38.047 206.415 1.00 24.24 ACHN C ATOM 94 OXT ALA A 344 -29.517 -37.362 203.986 1.00 0.00 ACHN O1- ATOM 95 HA ALA A 344 -29.856 -39.359 205.566 1.00 0.00 ACHN H ATOM 96 1HB ALA A 344 -31.858 -38.797 207.050 1.00 0.00 ACHN H ATOM 97 2HB ALA A 344 -31.406 -37.069 206.904 1.00 0.00 ACHN H ATOM 98 3HB ALA A 344 -31.956 -37.988 205.489 1.00 0.00 ACHN H TER 99 ALA A 344 ATOM 100 CB GLU C 354 -29.946 -32.110 207.830 1.00 22.38 CCHN C ATOM 101 CG GLU C 354 -28.840 -31.552 206.898 1.00 21.52 CCHN C ATOM 102 CD GLU C 354 -28.294 -32.583 205.920 1.00 22.76 CCHN C ATOM 103 OE1 GLU C 354 -28.128 -33.786 206.309 1.00 22.57 CCHN O ATOM 104 OE2 GLU C 354 -27.999 -32.185 204.741 1.00 23.15 CCHN O1- ATOM 105 1HB GLU C 354 -29.523 -32.536 208.743 1.00 0.00 CCHN H ATOM 106 2HB GLU C 354 -30.456 -32.927 207.303 1.00 0.00 CCHN H ATOM 107 1HG GLU C 354 -29.175 -30.701 206.303 1.00 0.00 CCHN H ATOM 108 2HG GLU C 354 -27.994 -31.184 207.496 1.00 0.00 CCHN H ATOM 109 CB ARG C 357 -35.921 -33.040 205.110 1.00 22.16 CCHN C ATOM 110 CG ARG C 357 -35.158 -34.187 205.788 1.00 22.66 CCHN C ATOM 111 CD ARG C 357 -34.221 -34.938 204.853 1.00 23.36 CCHN C ATOM 112 NE ARG C 357 -33.185 -34.094 204.274 1.00 23.04 CCHN N ATOM 113 CZ ARG C 357 -32.080 -34.559 203.688 1.00 27.46 CCHN C ATOM 114 NH1 ARG C 357 -31.864 -35.875 203.629 1.00 26.40 CCHN N ATOM 115 NH2 ARG C 357 -31.193 -33.706 203.149 1.00 23.92 CCHN N1+ ATOM 116 1HB ARG C 357 -36.428 -33.409 204.212 1.00 0.00 CCHN H ATOM 117 2HB ARG C 357 -35.259 -32.238 204.804 1.00 0.00 CCHN H ATOM 118 1HG ARG C 357 -34.600 -33.849 206.666 1.00 0.00 CCHN H ATOM 119 2HG ARG C 357 -35.840 -34.966 206.127 1.00 0.00 CCHN H ATOM 120 1HD ARG C 357 -33.728 -35.729 205.420 1.00 0.00 CCHN H ATOM 121 2HD ARG C 357 -34.809 -35.410 204.062 1.00 0.00 CCHN H ATOM 122 HE ARG C 357 -33.434 -33.126 204.032 1.00 0.00 CCHN H ATOM 123 1HH1 ARG C 357 -30.960 -36.253 203.377 1.00 0.00 CCHN H ATOM 124 2HH1 ARG C 357 -32.613 -36.533 203.829 1.00 0.00 CCHN H ATOM 125 1HH2 ARG C 357 -30.238 -34.017 202.988 1.00 0.00 CCHN H ATOM 126 2HH2 ARG C 357 -31.331 -32.709 203.266 1.00 0.00 CCHN H TER 127 ARG C 357 ATOM 128 CB LYS D 317 -20.531 -27.371 195.903 1.00 18.63 DCHN C ATOM 129 CG LYS D 317 -21.433 -26.261 196.479 1.00 20.07 DCHN C ATOM 130 CD LYS D 317 -22.918 -26.352 196.110 1.00 19.19 DCHN C ATOM 131 CE LYS D 317 -23.634 -27.651 196.454 1.00 21.04 DCHN C ATOM 132 NZ LYS D 317 -23.626 -27.967 197.922 1.00 24.18 DCHN N1+ ATOM 133 1HB LYS D 317 -20.750 -27.574 194.849 1.00 0.00 DCHN H ATOM 134 2HB LYS D 317 -20.693 -28.317 196.435 1.00 0.00 DCHN H ATOM 135 1HG LYS D 317 -21.321 -26.231 197.568 1.00 0.00 DCHN H ATOM 136 2HG LYS D 317 -21.105 -25.278 196.142 1.00 0.00 DCHN H ATOM 137 1HD LYS D 317 -23.439 -25.517 196.593 1.00 0.00 DCHN H ATOM 138 2HD LYS D 317 -23.044 -26.200 195.029 1.00 0.00 DCHN H ATOM 139 1HE LYS D 317 -24.688 -27.601 196.167 1.00 0.00 DCHN H ATOM 140 2HE LYS D 317 -23.198 -28.519 195.952 1.00 0.00 DCHN H ATOM 141 1HZ LYS D 317 -24.529 -28.495 198.131 1.00 0.00 DCHN H ATOM 142 2HZ LYS D 317 -22.866 -28.609 198.188 1.00 0.00 DCHN H ATOM 143 3HZ LYS D 317 -23.536 -27.107 198.516 1.00 0.00 DCHN H TER 144 LYS D 317 HETATM 145 MN1 OEC 1 -25.036 -35.584 203.744 1.00 22.62 OECXMn2+ HETATM 146 MN2 OEC 1 -27.403 -35.242 205.129 1.00 22.88 OECXMn2+ HETATM 147 MN3 OEC 1 -27.327 -33.294 203.190 1.00 23.49 OECXMn2+ HETATM 148 MN4 OEC 1 -27.492 -33.175 200.502 1.00 26.26 OECXMn2+ HETATM 149 Mg1 OEC 1 -28.157 -36.511 202.419 1.00 24.57 OECXMg2+ HETATM 150 O1 OEC 1 -26.675 -36.447 203.959 1.00 22.48 OECX O1- HETATM 151 O2 OEC 1 -28.435 -34.667 203.707 1.00 25.22 OECX O1- HETATM 152 O3 OEC 1 -26.098 -34.138 204.433 1.00 23.27 OECX O1- HETATM 153 O4 OEC 1 -28.417 -32.607 201.920 1.00 26.62 OECX O1- HETATM 154 O5 OEC 1 -26.695 -34.218 201.750 1.00 24.13 OECX O1- HETATM 155 CL CL 79 -22.197 -30.762 198.856 1.00 24.70 CLANCl1- HETATM 156 O HOH 0 14 -25.713 -37.841 196.776 1.00 20.07 WATR O HETATM 157 H1 HOH 0 14 -24.882 -37.826 196.272 1.00 0.00 WATR H HETATM 158 H2 HOH 0 14 -25.567 -38.400 197.586 1.00 0.00 WATR H HETATM 159 O HOH 0 49 -30.447 -28.567 205.545 1.00 24.15 WATR O HETATM 160 H1 HOH 0 49 -30.675 -27.757 205.043 1.00 0.00 WATR H HETATM 161 H2 HOH 0 49 -29.759 -28.960 204.964 1.00 0.00 WATR H HETATM 162 O HOH 0 65 -27.286 -36.083 197.835 1.00 31.68 WATR O HETATM 163 H1 HOH 0 65 -28.089 -36.169 197.296 1.00 0.00 WATR H HETATM 164 H2 HOH 0 65 -26.596 -36.641 197.357 1.00 0.00 WATR H HETATM 165 O HOH 0 67 -25.907 -29.341 197.978 1.00 25.08 WATR O HETATM 166 H1 HOH 0 67 -25.714 -30.299 198.056 1.00 0.00 WATR H HETATM 167 H2 HOH 0 67 -26.426 -29.070 198.781 1.00 0.00 WATR H HETATM 168 O HOH 0 68 -24.894 -31.975 197.891 1.00 30.71 WATR O HETATM 169 H1 HOH 0 68 -24.132 -31.734 198.466 1.00 0.00 WATR H HETATM 170 H2 HOH 0 68 -24.484 -31.930 196.996 1.00 0.00 WATR H HETATM 171 O HOH 0 76 -30.433 -30.926 201.820 1.00 23.89 WATR O HETATM 172 H1 HOH 0 76 -29.946 -30.255 201.259 1.00 0.00 WATR H HETATM 173 H2 HOH 0 76 -29.800 -31.673 201.802 1.00 0.00 WATR H HETATM 174 O HOH 0 77 -28.196 -38.639 202.217 1.00 27.39 WATR O HETATM 175 H1 HOH 0 77 -28.044 -39.105 201.367 1.00 0.00 WATR H HETATM 176 H2 HOH 0 77 -28.947 -39.069 202.669 1.00 0.00 WATR H HETATM 177 O HOH 0 78 -27.129 -36.840 200.622 1.00 26.05 WATR O HETATM 178 H1 HOH 0 78 -26.295 -37.340 200.804 1.00 0.00 WATR H HETATM 179 H2 HOH 0 78 -27.128 -36.500 199.704 1.00 0.00 WATR H HETATM 180 O HOH 0 79 -25.631 -39.226 198.991 1.00 25.50 WATR O HETATM 181 H1 HOH 0 79 -25.174 -39.016 199.828 1.00 0.00 WATR H HETATM 182 H2 HOH 0 79 -26.502 -39.563 199.293 1.00 0.00 WATR H HETATM 183 O HOH 0 124 -26.358 -33.870 199.003 1.00 29.00 WATR O HETATM 184 H2 HOH 0 124 -25.832 -33.167 198.503 1.00 0.00 WATR H HETATM 185 H1 HOH 0 124 -26.762 -34.539 198.391 1.00 0.00 H HETATM 186 O HOH 0 125 -28.281 -31.778 199.255 1.00 22.35 WATR O HETATM 187 H1 HOH 0 125 -29.117 -32.024 198.818 1.00 0.00 WATR H HETATM 188 H2 HOH 0 125 -28.377 -30.808 199.650 1.00 0.00 WATR H HETATM 189 O HOH 0 539 -28.805 -29.736 203.713 1.00 24.55 WATR O HETATM 190 H1 HOH 0 539 -29.495 -30.154 203.150 1.00 0.00 WATR H HETATM 191 H2 HOH 0 539 -28.305 -30.485 204.079 1.00 0.00 WATR H ENDMDL MODEL 5 ATOM 1 CB ASP A 61 -28.761 -27.419 201.567 1.00 21.80 ACHN C ATOM 2 CG ASP A 61 -28.140 -28.453 200.607 1.00 22.68 ACHN C ATOM 3 OD1 ASP A 61 -28.832 -29.511 200.329 1.00 23.26 ACHN O ATOM 4 OD2 ASP A 61 -27.000 -28.249 200.145 1.00 24.86 ACHN O1- ATOM 5 1HB ASP A 61 -28.204 -26.483 201.516 1.00 0.00 ACHN H ATOM 6 2HB ASP A 61 -28.675 -27.829 202.578 1.00 0.00 ACHN H ATOM 7 CB TYR A 161 -31.584 -41.669 195.773 1.00 21.73 ACHN C ATOM 8 CG TYR A 161 -30.460 -41.406 196.714 1.00 21.81 ACHN C ATOM 9 CD1 TYR A 161 -29.973 -42.425 197.535 1.00 22.39 ACHN C ATOM 10 CD2 TYR A 161 -29.952 -40.124 196.863 1.00 21.12 ACHN C ATOM 11 CE1 TYR A 161 -29.097 -42.154 198.579 1.00 21.37 ACHN C ATOM 12 CE2 TYR A 161 -29.002 -39.855 197.829 1.00 20.88 ACHN C ATOM 13 CZ TYR A 161 -28.611 -40.845 198.750 1.00 22.23 ACHN C ATOM 14 OH TYR A 161 -27.766 -40.547 199.752 1.00 22.40 ACHN O ATOM 15 1HB TYR A 161 -31.410 -42.619 195.247 1.00 0.00 ACHN H ATOM 16 2HB TYR A 161 -31.675 -40.898 195.007 1.00 0.00 ACHN H ATOM 17 HD1 TYR A 161 -30.276 -43.449 197.327 1.00 0.00 ACHN H ATOM 18 HD2 TYR A 161 -30.324 -39.323 196.232 1.00 0.00 ACHN H ATOM 19 HE1 TYR A 161 -28.753 -42.949 199.233 1.00 0.00 ACHN H ATOM 20 HE2 TYR A 161 -28.616 -38.858 197.915 1.00 0.00 ACHN H ATOM 21 HH TYR A 161 -27.026 -41.631 200.276 1.00 0.00 H ATOM 22 CB ASP A 170 -30.755 -35.885 198.931 1.00 21.68 ACHN C ATOM 23 CG ASP A 170 -30.034 -35.196 200.113 1.00 22.58 ACHN C ATOM 24 OD1 ASP A 170 -30.372 -35.552 201.258 1.00 23.88 ACHN O ATOM 25 OD2 ASP A 170 -29.018 -34.425 199.862 1.00 23.14 ACHN O1- ATOM 26 1HB ASP A 170 -31.774 -36.124 199.249 1.00 0.00 ACHN H ATOM 27 2HB ASP A 170 -30.235 -36.831 198.766 1.00 0.00 ACHN H ATOM 28 CB ASN A 181 -22.215 -32.090 193.559 1.00 18.23 ACHN C ATOM 29 CG ASN A 181 -22.498 -31.612 194.994 1.00 19.80 ACHN C ATOM 30 OD1 ASN A 181 -23.652 -31.685 195.443 1.00 22.15 ACHN O ATOM 31 ND2 ASN A 181 -21.458 -31.109 195.675 1.00 19.12 ACHN N ATOM 32 1HB ASN A 181 -21.641 -31.333 193.017 1.00 0.00 ACHN H ATOM 33 2HB ASN A 181 -23.190 -32.190 193.087 1.00 0.00 ACHN H ATOM 34 1HD2 ASN A 181 -21.572 -30.910 196.673 1.00 0.00 ACHN H ATOM 35 2HD2 ASN A 181 -20.536 -31.084 195.247 1.00 0.00 ACHN H ATOM 36 CB GLU A 189 -23.573 -40.592 202.346 1.00 21.61 ACHN C ATOM 37 CG GLU A 189 -23.379 -39.160 202.860 1.00 23.95 ACHN C ATOM 38 CD GLU A 189 -24.394 -38.133 202.419 1.00 24.58 ACHN C ATOM 39 OE1 GLU A 189 -25.323 -38.370 201.619 1.00 26.37 ACHN O ATOM 40 OE2 GLU A 189 -24.167 -36.947 202.884 1.00 25.15 ACHN O1- ATOM 41 1HB GLU A 189 -23.680 -40.614 201.257 1.00 0.00 ACHN H ATOM 42 2HB GLU A 189 -24.494 -41.005 202.773 1.00 0.00 ACHN H ATOM 43 1HG GLU A 189 -23.376 -39.127 203.953 1.00 0.00 ACHN H ATOM 44 2HG GLU A 189 -22.414 -38.728 202.574 1.00 0.00 ACHN H ATOM 45 ND1 HIS A 190 -25.906 -44.432 201.383 1.00 23.25 ACHN N ATOM 46 CG HIS A 190 -24.925 -44.122 200.461 1.00 20.61 ACHN C ATOM 47 CB HIS A 190 -23.755 -45.016 200.199 1.00 20.96 ACHN C ATOM 48 NE2 HIS A 190 -26.416 -42.489 200.594 1.00 22.36 ACHN N ATOM 49 CD2 HIS A 190 -25.265 -42.894 199.966 1.00 20.10 ACHN C ATOM 50 CE1 HIS A 190 -26.787 -43.434 201.448 1.00 22.60 ACHN C ATOM 51 HD1 HIS A 190 -25.949 -45.348 201.868 1.00 0.00 ACHN H ATOM 52 1HB HIS A 190 -23.311 -44.745 199.237 1.00 0.00 ACHN H ATOM 53 2HB HIS A 190 -24.097 -46.052 200.145 1.00 0.00 ACHN H ATOM 54 HD2 HIS A 190 -24.789 -42.274 199.232 1.00 0.00 ACHN H ATOM 55 HE1 HIS A 190 -27.665 -43.415 202.069 1.00 0.00 ACHN H ATOM 56 CB ASN A 298 -23.804 -48.261 203.134 1.00 22.17 ACHN C ATOM 57 CG ASN A 298 -24.900 -47.195 203.135 1.00 22.56 ACHN C ATOM 58 OD1 ASN A 298 -25.515 -46.898 202.089 1.00 24.08 ACHN O ATOM 59 ND2 ASN A 298 -25.198 -46.620 204.292 1.00 23.62 ACHN N ATOM 60 1HB ASN A 298 -23.626 -48.638 204.138 1.00 0.00 ACHN H ATOM 61 2HB ASN A 298 -22.872 -47.806 202.799 1.00 0.00 ACHN H ATOM 62 1HD2 ASN A 298 -25.702 -45.720 204.304 1.00 0.00 ACHN H ATOM 63 2HD2 ASN A 298 -24.600 -46.712 205.122 1.00 0.00 ACHN H ATOM 64 ND1 HIS A 332 -21.286 -33.839 203.820 1.00 19.15 ACHN N ATOM 65 CG HIS A 332 -21.616 -33.408 202.548 1.00 20.35 ACHN C ATOM 66 CB HIS A 332 -20.687 -32.685 201.633 1.00 20.37 ACHN C ATOM 67 NE2 HIS A 332 -23.375 -34.394 203.528 1.00 20.03 ACHN N ATOM 68 CD2 HIS A 332 -22.928 -33.763 202.381 1.00 19.86 ACHN C ATOM 69 CE1 HIS A 332 -22.354 -34.414 204.380 1.00 22.82 ACHN C ATOM 70 HD1 HIS A 332 -20.398 -33.716 204.322 1.00 0.00 ACHN H ATOM 71 1HB HIS A 332 -21.235 -32.480 200.709 1.00 0.00 ACHN H ATOM 72 2HB HIS A 332 -19.833 -33.317 201.372 1.00 0.00 ACHN H ATOM 73 HD2 HIS A 332 -23.566 -33.588 201.530 1.00 0.00 ACHN H ATOM 74 HE1 HIS A 332 -22.370 -34.864 205.359 1.00 0.00 ACHN H ATOM 75 CB GLU A 333 -24.228 -29.598 202.875 1.00 21.00 ACHN C ATOM 76 CG GLU A 333 -24.764 -30.206 201.572 1.00 21.57 ACHN C ATOM 77 CD GLU A 333 -25.785 -31.301 201.797 1.00 21.75 ACHN C ATOM 78 OE1 GLU A 333 -26.043 -31.755 202.942 1.00 24.22 ACHN O ATOM 79 OE2 GLU A 333 -26.337 -31.739 200.710 1.00 22.07 ACHN O1- ATOM 80 1HB GLU A 333 -24.079 -30.395 203.597 1.00 0.00 ACHN H ATOM 81 2HB GLU A 333 -24.985 -28.924 203.284 1.00 0.00 ACHN H ATOM 82 1HG GLU A 333 -25.260 -29.457 200.945 1.00 0.00 ACHN H ATOM 83 2HG GLU A 333 -23.990 -30.657 200.942 1.00 0.00 ACHN H ATOM 84 CB ASP A 342 -24.415 -36.726 208.098 1.00 21.99 ACHN C ATOM 85 CG ASP A 342 -25.064 -36.133 206.846 1.00 22.35 ACHN C ATOM 86 OD1 ASP A 342 -26.309 -35.827 206.825 1.00 20.72 ACHN O ATOM 87 OD2 ASP A 342 -24.289 -35.929 205.869 1.00 23.49 ACHN O1- ATOM 88 1HB ASP A 342 -23.699 -35.981 208.463 1.00 0.00 ACHN H ATOM 89 2HB ASP A 342 -23.816 -37.585 207.798 1.00 0.00 ACHN H ATOM 90 CA ALA A 344 -29.970 -38.451 206.126 1.00 24.73 ACHN C ATOM 91 C ALA A 344 -29.391 -37.419 205.207 1.00 25.09 ACHN C ATOM 92 O ALA A 344 -28.689 -36.500 205.796 1.00 0.00 ACHN O ATOM 93 CB ALA A 344 -31.398 -38.059 206.452 1.00 24.24 ACHN C ATOM 94 OXT ALA A 344 -29.623 -37.506 203.992 1.00 0.00 ACHN O1- ATOM 95 HA ALA A 344 -29.900 -39.410 205.614 1.00 0.00 ACHN H ATOM 96 1HB ALA A 344 -31.885 -38.799 207.091 1.00 0.00 ACHN H ATOM 97 2HB ALA A 344 -31.396 -37.079 206.941 1.00 0.00 ACHN H ATOM 98 3HB ALA A 344 -31.973 -37.982 205.528 1.00 0.00 ACHN H TER 99 ALA A 344 ATOM 100 CB GLU C 354 -29.952 -32.121 207.853 1.00 22.38 CCHN C ATOM 101 CG GLU C 354 -28.797 -31.563 206.987 1.00 21.52 CCHN C ATOM 102 CD GLU C 354 -28.259 -32.591 206.004 1.00 22.76 CCHN C ATOM 103 OE1 GLU C 354 -28.111 -33.796 206.384 1.00 22.57 CCHN O ATOM 104 OE2 GLU C 354 -27.949 -32.175 204.832 1.00 23.15 CCHN O1- ATOM 105 1HB GLU C 354 -29.578 -32.576 208.774 1.00 0.00 CCHN H ATOM 106 2HB GLU C 354 -30.456 -32.914 207.285 1.00 0.00 CCHN H ATOM 107 1HG GLU C 354 -29.083 -30.683 206.409 1.00 0.00 CCHN H ATOM 108 2HG GLU C 354 -27.965 -31.245 207.629 1.00 0.00 CCHN H ATOM 109 CB ARG C 357 -35.914 -33.043 205.124 1.00 22.16 CCHN C ATOM 110 CG ARG C 357 -35.221 -34.233 205.801 1.00 22.66 CCHN C ATOM 111 CD ARG C 357 -34.189 -34.907 204.917 1.00 23.36 CCHN C ATOM 112 NE ARG C 357 -33.113 -34.000 204.545 1.00 23.04 CCHN N ATOM 113 CZ ARG C 357 -32.051 -34.420 203.844 1.00 27.46 CCHN C ATOM 114 NH1 ARG C 357 -31.843 -35.731 203.691 1.00 26.40 CCHN N ATOM 115 NH2 ARG C 357 -31.178 -33.536 203.356 1.00 23.92 CCHN N1+ ATOM 116 1HB ARG C 357 -36.394 -33.367 204.195 1.00 0.00 CCHN H ATOM 117 2HB ARG C 357 -35.215 -32.252 204.871 1.00 0.00 CCHN H ATOM 118 1HG ARG C 357 -34.752 -33.951 206.749 1.00 0.00 CCHN H ATOM 119 2HG ARG C 357 -35.934 -35.030 206.016 1.00 0.00 CCHN H ATOM 120 1HD ARG C 357 -33.753 -35.743 205.465 1.00 0.00 CCHN H ATOM 121 2HD ARG C 357 -34.678 -35.310 204.022 1.00 0.00 CCHN H ATOM 122 HE ARG C 357 -33.385 -33.036 204.339 1.00 0.00 CCHN H ATOM 123 1HH1 ARG C 357 -31.109 -36.031 203.068 1.00 0.00 CCHN H ATOM 124 2HH1 ARG C 357 -32.588 -36.395 203.873 1.00 0.00 CCHN H ATOM 125 1HH2 ARG C 357 -30.319 -33.842 202.915 1.00 0.00 CCHN H ATOM 126 2HH2 ARG C 357 -31.383 -32.544 203.367 1.00 0.00 CCHN H TER 127 ARG C 357 ATOM 128 CB LYS D 317 -20.532 -27.370 195.903 1.00 18.63 DCHN C ATOM 129 CG LYS D 317 -21.432 -26.257 196.478 1.00 20.07 DCHN C ATOM 130 CD LYS D 317 -22.917 -26.340 196.107 1.00 19.19 DCHN C ATOM 131 CE LYS D 317 -23.643 -27.635 196.449 1.00 21.04 DCHN C ATOM 132 NZ LYS D 317 -23.638 -27.953 197.916 1.00 24.18 DCHN N1+ ATOM 133 1HB LYS D 317 -20.751 -27.574 194.850 1.00 0.00 DCHN H ATOM 134 2HB LYS D 317 -20.694 -28.315 196.437 1.00 0.00 DCHN H ATOM 135 1HG LYS D 317 -21.320 -26.225 197.567 1.00 0.00 DCHN H ATOM 136 2HG LYS D 317 -21.100 -25.275 196.140 1.00 0.00 DCHN H ATOM 137 1HD LYS D 317 -23.434 -25.503 196.590 1.00 0.00 DCHN H ATOM 138 2HD LYS D 317 -23.041 -26.187 195.026 1.00 0.00 DCHN H ATOM 139 1HE LYS D 317 -24.696 -27.576 196.161 1.00 0.00 DCHN H ATOM 140 2HE LYS D 317 -23.213 -28.506 195.946 1.00 0.00 DCHN H ATOM 141 1HZ LYS D 317 -24.543 -28.479 198.125 1.00 0.00 DCHN H ATOM 142 2HZ LYS D 317 -22.881 -28.597 198.183 1.00 0.00 DCHN H ATOM 143 3HZ LYS D 317 -23.545 -27.094 198.513 1.00 0.00 DCHN H TER 144 LYS D 317 HETATM 145 MN1 OEC 1 -24.958 -35.574 203.916 1.00 22.62 OECXMn2+ HETATM 146 MN2 OEC 1 -27.382 -35.276 205.213 1.00 22.88 OECXMn2+ HETATM 147 MN3 OEC 1 -27.332 -33.283 203.285 1.00 23.49 OECXMn2+ HETATM 148 MN4 OEC 1 -27.646 -33.099 200.586 1.00 26.26 OECXMn2+ HETATM 149 Ba1 OEC 1 -27.994 -36.751 202.000 1.00 24.57 OECXBa2+ HETATM 150 O1 OEC 1 -26.501 -36.515 204.230 1.00 22.48 OECX O1- HETATM 151 O2 OEC 1 -28.377 -34.642 203.826 1.00 25.22 OECX O1- HETATM 152 O3 OEC 1 -26.091 -34.132 204.472 1.00 23.27 OECX O1- HETATM 153 O4 OEC 1 -28.517 -32.606 202.044 1.00 26.62 OECX O1- HETATM 154 O5 OEC 1 -26.737 -34.126 201.763 1.00 24.13 OECX O1- HETATM 155 CL CL 79 -22.259 -30.769 198.881 1.00 24.70 CLANCl1- HETATM 156 O HOH 0 14 -25.692 -37.653 196.839 1.00 20.07 WATR O HETATM 157 H1 HOH 0 14 -24.884 -37.777 196.316 1.00 0.00 WATR H HETATM 158 H2 HOH 0 14 -25.616 -38.216 197.650 1.00 0.00 WATR H HETATM 159 O HOH 0 49 -30.433 -28.576 205.540 1.00 24.15 WATR O HETATM 160 H1 HOH 0 49 -30.662 -27.770 205.031 1.00 0.00 WATR H HETATM 161 H2 HOH 0 49 -29.733 -28.968 204.972 1.00 0.00 WATR H HETATM 162 O HOH 0 65 -27.378 -35.707 197.356 1.00 31.68 WATR O HETATM 163 H1 HOH 0 65 -27.989 -35.748 196.603 1.00 0.00 WATR H HETATM 164 H2 HOH 0 65 -26.628 -36.328 197.122 1.00 0.00 WATR H HETATM 165 O HOH 0 67 -25.916 -29.331 197.975 1.00 25.08 WATR O HETATM 166 H1 HOH 0 67 -25.708 -30.284 198.070 1.00 0.00 WATR H HETATM 167 H2 HOH 0 67 -26.437 -29.059 198.778 1.00 0.00 WATR H HETATM 168 O HOH 0 68 -24.913 -31.969 197.922 1.00 30.71 WATR O HETATM 169 H1 HOH 0 68 -24.136 -31.718 198.475 1.00 0.00 WATR H HETATM 170 H2 HOH 0 68 -24.524 -31.950 197.018 1.00 0.00 WATR H HETATM 171 O HOH 0 76 -30.461 -30.875 201.841 1.00 23.89 WATR O HETATM 172 H1 HOH 0 76 -29.971 -30.209 201.279 1.00 0.00 WATR H HETATM 173 H2 HOH 0 76 -29.830 -31.625 201.846 1.00 0.00 WATR H HETATM 174 O HOH 0 77 -27.859 -39.478 202.171 1.00 27.39 WATR O HETATM 175 H1 HOH 0 77 -27.872 -39.899 201.269 1.00 0.00 WATR H HETATM 176 H2 HOH 0 77 -28.648 -39.834 202.639 1.00 0.00 WATR H HETATM 177 O HOH 0 78 -28.339 -37.515 199.303 1.00 26.05 WATR O HETATM 178 H1 HOH 0 78 -27.508 -38.031 199.275 1.00 0.00 WATR H HETATM 179 H2 HOH 0 78 -28.083 -36.749 198.735 1.00 0.00 WATR H HETATM 180 O HOH 0 79 -25.730 -39.152 199.035 1.00 25.50 WATR O HETATM 181 H1 HOH 0 79 -25.384 -38.927 199.924 1.00 0.00 WATR H HETATM 182 H2 HOH 0 79 -26.500 -39.760 199.222 1.00 0.00 WATR H HETATM 183 O HOH 0 116 -26.306 -39.215 204.484 1.00 37.35 WATR O HETATM 184 H1 HOH 0 116 -26.368 -38.242 204.586 1.00 0.00 WATR H HETATM 185 H2 HOH 0 116 -26.586 -39.392 203.564 1.00 0.00 WATR H HETATM 186 O HOH 0 124 -26.513 -33.760 198.978 1.00 29.00 WATR O HETATM 187 H2 HOH 0 124 -25.913 -33.066 198.550 1.00 0.00 WATR H HETATM 188 H1 HOH 0 124 -26.968 -34.290 198.265 1.00 0.00 H HETATM 189 O HOH 0 125 -28.466 -31.767 199.331 1.00 22.35 WATR O HETATM 190 H1 HOH 0 125 -29.290 -31.997 198.863 1.00 0.00 WATR H HETATM 191 H2 HOH 0 125 -28.505 -30.764 199.677 1.00 0.00 WATR H HETATM 192 O HOH 0 539 -28.769 -29.745 203.720 1.00 24.55 WATR O HETATM 193 H1 HOH 0 539 -29.480 -30.140 203.169 1.00 0.00 WATR H HETATM 194 H2 HOH 0 539 -28.293 -30.508 204.092 1.00 0.00 WATR H HETATM 195 O HOH 02000 -26.343 -36.177 200.050 1.00 0.00 O HETATM 196 H1 HOH 02000 -26.089 -35.274 199.767 1.00 0.00 H HETATM 197 H2 HOH 02000 -25.522 -36.615 200.337 1.00 0.00 H ENDMDL END