REMARK 2 REMARK 2 RESOLUTION. 4.10 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: 1.8_1069) REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VICENT CHEN,IAN REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE- REMARK 3 : KUNSTLEVE,LI-WEI HUNG,ROBERT IMMORMINO, REMARK 3 : TOM IOERGER,AIRLIE MCCOY,ERIK MCKEE,NIGEL REMARK 3 : MORIARTY,REETAL PAI,RANDY READ,JANE REMARK 3 : RICHARDSON,DAVID RICHARDSON,TOD ROMO,JIM REMARK 3 : SACCHETTINI,NICHOLAS SAUTER,JACOB SMITH, REMARK 3 : LAURENT STORONI,TOM TERWILLIGER,PETER REMARK 3 : ZWART REMARK 3 REMARK 3 REFINEMENT TARGET : ML REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 4.10 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 49.07 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.960 REMARK 3 COMPLETENESS FOR RANGE (%) : 73.9 REMARK 3 NUMBER OF REFLECTIONS : 89571 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.310 REMARK 3 R VALUE (WORKING SET) : 0.309 REMARK 3 FREE R VALUE : 0.334 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.050 REMARK 3 FREE R VALUE TEST SET COUNT : 4524 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT (IN BINS). REMARK 3 BIN RESOLUTION RANGE COMPL. NWORK NFREE RWORK RFREE REMARK 3 1 49.0740 - 12.6686 0.94 3657 153 0.2941 0.3236 REMARK 3 2 12.6686 - 10.0841 0.97 3721 203 0.2567 0.2655 REMARK 3 3 10.0841 - 8.8178 0.98 3725 212 0.2601 0.2617 REMARK 3 4 8.8178 - 8.0154 0.98 3768 192 0.2846 0.3199 REMARK 3 5 8.0154 - 7.4430 0.98 3719 195 0.3044 0.3217 REMARK 3 6 7.4430 - 7.0055 0.96 3732 175 0.3161 0.3267 REMARK 3 7 7.0055 - 6.6555 0.93 3578 188 0.3297 0.3710 REMARK 3 8 6.6555 - 6.3664 0.88 3364 190 0.3126 0.3589 REMARK 3 9 6.3664 - 6.1218 0.83 3146 176 0.3301 0.3300 REMARK 3 10 6.1218 - 5.9109 0.80 3055 169 0.3214 0.3664 REMARK 3 11 5.9109 - 5.7264 0.77 2979 162 0.3231 0.3682 REMARK 3 12 5.7264 - 5.5629 0.75 2864 155 0.3237 0.3467 REMARK 3 13 5.5629 - 5.4167 0.74 2848 136 0.3216 0.3426 REMARK 3 14 5.4167 - 5.2847 0.71 2744 137 0.3179 0.3659 REMARK 3 15 5.2847 - 5.1647 0.72 2772 175 0.3124 0.3345 REMARK 3 16 5.1647 - 5.0549 0.71 2669 146 0.3225 0.3397 REMARK 3 17 5.0549 - 4.9539 0.71 2712 124 0.3210 0.3417 REMARK 3 18 4.9539 - 4.8605 0.69 2685 150 0.3190 0.3840 REMARK 3 19 4.8605 - 4.7737 0.68 2609 152 0.3234 0.3382 REMARK 3 20 4.7737 - 4.6929 0.68 2593 155 0.3211 0.3292 REMARK 3 21 4.6929 - 4.6172 0.66 2527 129 0.3257 0.3615 REMARK 3 22 4.6172 - 4.5462 0.66 2504 132 0.3279 0.3099 REMARK 3 23 4.5462 - 4.4794 0.64 2460 123 0.3211 0.3791 REMARK 3 24 4.4794 - 4.4164 0.62 2332 135 0.3313 0.3201 REMARK 3 25 4.4164 - 4.3567 0.60 2348 119 0.3270 0.3691 REMARK 3 26 4.3567 - 4.3002 0.57 2132 111 0.3496 0.4013 REMARK 3 27 4.3002 - 4.2465 0.55 2126 114 0.3329 0.3635 REMARK 3 28 4.2465 - 4.1953 0.52 1979 101 0.3448 0.4003 REMARK 3 29 4.1953 - 4.1466 0.49 1871 113 0.3551 0.3435 REMARK 3 30 4.1466 - 4.1000 0.47 1828 102 0.3620 0.4080 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.00 REMARK 3 SHRINKAGE RADIUS : 0.80 REMARK 3 K_SOL : NULL REMARK 3 B_SOL : NULL REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.710 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 37.280 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 74.20 REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : NULL REMARK 3 B22 (A**2) : NULL REMARK 3 B33 (A**2) : NULL REMARK 3 B12 (A**2) : NULL REMARK 3 B13 (A**2) : NULL REMARK 3 B23 (A**2) : NULL REMARK 3 REMARK 3 TWINNING INFORMATION. REMARK 3 FRACTION: NULL REMARK 3 OPERATOR: NULL REMARK 3 REMARK 3 DEVIATIONS FROM IDEAL VALUES. REMARK 3 RMSD COUNT REMARK 3 BOND : 0.008 93150 REMARK 3 ANGLE : 1.335 126762 REMARK 3 CHIRALITY : 0.075 14220 REMARK 3 PLANARITY : 0.006 16458 REMARK 3 DIHEDRAL : 16.904 34476 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 72 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: chain A REMARK 3 ORIGIN FOR THE GROUP (A): -21.3303 -38.4515 52.3829 REMARK 3 T TENSOR REMARK 3 T11: -0.0435 T22: 0.5309 REMARK 3 T33: 0.6141 T12: 0.1442 REMARK 3 T13: 0.2848 T23: 0.0735 REMARK 3 L TENSOR REMARK 3 L11: 0.7846 L22: 0.9699 REMARK 3 L33: 0.5520 L12: 0.2146 REMARK 3 L13: -0.2406 L23: -0.0224 REMARK 3 S TENSOR REMARK 3 S11: -0.2489 S12: -0.1612 S13: 0.0519 REMARK 3 S21: -0.4876 S22: 0.2132 S23: 0.0445 REMARK 3 S31: -0.0558 S32: -0.0275 S33: -0.0908 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: chain B REMARK 3 ORIGIN FOR THE GROUP (A): -15.3237 7.4346 31.1762 REMARK 3 T TENSOR REMARK 3 T11: 0.4209 T22: 0.4376 REMARK 3 T33: 1.1498 T12: 0.2117 REMARK 3 T13: 0.3804 T23: 0.2213 REMARK 3 L TENSOR REMARK 3 L11: 1.2127 L22: 0.1021 REMARK 3 L33: 0.2514 L12: 0.0026 REMARK 3 L13: -0.1266 L23: 0.1227 REMARK 3 S TENSOR REMARK 3 S11: 0.1121 S12: 0.1735 S13: 0.7791 REMARK 3 S21: -0.2190 S22: 0.0164 S23: 0.1426 REMARK 3 S31: -0.2647 S32: 0.0405 S33: -0.1348 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: chain C REMARK 3 ORIGIN FOR THE GROUP (A): 8.4459 -43.8688 42.0633 REMARK 3 T TENSOR REMARK 3 T11: 0.1702 T22: 0.2443 REMARK 3 T33: 0.5443 T12: 0.4416 REMARK 3 T13: 0.7746 T23: -0.0147 REMARK 3 L TENSOR REMARK 3 L11: 0.4500 L22: 0.1184 REMARK 3 L33: -0.0648 L12: -0.0512 REMARK 3 L13: -0.0687 L23: -0.1017 REMARK 3 S TENSOR REMARK 3 S11: 0.0677 S12: 0.4371 S13: 0.2428 REMARK 3 S21: -0.2747 S22: -0.0283 S23: -0.5297 REMARK 3 S31: -0.1638 S32: 0.1992 S33: 0.1319 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: chain D REMARK 3 ORIGIN FOR THE GROUP (A): 2.1707 1.5198 20.4792 REMARK 3 T TENSOR REMARK 3 T11: 0.5038 T22: 0.6519 REMARK 3 T33: 0.8818 T12: 0.0200 REMARK 3 T13: 0.6258 T23: 0.3814 REMARK 3 L TENSOR REMARK 3 L11: 0.5436 L22: 0.2029 REMARK 3 L33: 0.3139 L12: 0.0676 REMARK 3 L13: -0.2182 L23: 0.1625 REMARK 3 S TENSOR REMARK 3 S11: -0.0023 S12: 0.1311 S13: 0.1206 REMARK 3 S21: -0.4252 S22: 0.1532 S23: -0.2979 REMARK 3 S31: -0.2442 S32: 0.1108 S33: -0.2113 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: chain E REMARK 3 ORIGIN FOR THE GROUP (A): 3.7253 -28.8627 69.7509 REMARK 3 T TENSOR REMARK 3 T11: 0.4190 T22: 0.4494 REMARK 3 T33: 0.6847 T12: -0.0220 REMARK 3 T13: 0.0220 T23: -0.2630 REMARK 3 L TENSOR REMARK 3 L11: 0.4599 L22: 0.3139 REMARK 3 L33: 0.4983 L12: 0.1708 REMARK 3 L13: 0.0971 L23: -0.3346 REMARK 3 S TENSOR REMARK 3 S11: 0.0791 S12: 0.1072 S13: 0.3638 REMARK 3 S21: 0.1446 S22: 0.0024 S23: -0.2952 REMARK 3 S31: -0.1822 S32: -0.0519 S33: -0.0002 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: chain F REMARK 3 ORIGIN FOR THE GROUP (A): 3.9397 11.7650 39.0085 REMARK 3 T TENSOR REMARK 3 T11: 0.6774 T22: 0.5549 REMARK 3 T33: 0.8865 T12: 0.2936 REMARK 3 T13: 0.5060 T23: -0.0839 REMARK 3 L TENSOR REMARK 3 L11: 0.8916 L22: 0.4864 REMARK 3 L33: 0.6449 L12: -0.3463 REMARK 3 L13: 0.1513 L23: -0.2651 REMARK 3 S TENSOR REMARK 3 S11: -0.1834 S12: -0.1278 S13: 0.6203 REMARK 3 S21: 0.3072 S22: -0.0833 S23: -0.0907 REMARK 3 S31: -0.4300 S32: -0.1461 S33: -0.6747 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: chain G REMARK 3 ORIGIN FOR THE GROUP (A): -73.9426 39.2858 55.8606 REMARK 3 T TENSOR REMARK 3 T11: -0.2364 T22: 0.5996 REMARK 3 T33: 0.5158 T12: 0.0009 REMARK 3 T13: -0.0161 T23: 0.1039 REMARK 3 L TENSOR REMARK 3 L11: 0.7679 L22: 0.4534 REMARK 3 L33: 0.4210 L12: -0.1662 REMARK 3 L13: 0.0826 L23: -0.1344 REMARK 3 S TENSOR REMARK 3 S11: -0.0169 S12: -0.1935 S13: -0.2282 REMARK 3 S21: 0.0177 S22: 0.2808 S23: 0.4252 REMARK 3 S31: 0.3402 S32: -0.2003 S33: 0.1825 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: chain H REMARK 3 ORIGIN FOR THE GROUP (A): -67.0152 -5.8400 77.9599 REMARK 3 T TENSOR REMARK 3 T11: 0.4373 T22: 0.8465 REMARK 3 T33: 1.0964 T12: -0.1686 REMARK 3 T13: -0.2043 T23: 0.4107 REMARK 3 L TENSOR REMARK 3 L11: 0.8290 L22: 0.5415 REMARK 3 L33: 0.7314 L12: -0.0948 REMARK 3 L13: 0.1580 L23: -0.1439 REMARK 3 S TENSOR REMARK 3 S11: 0.2188 S12: -0.7633 S13: -0.8334 REMARK 3 S21: 0.2207 S22: 0.2969 S23: 0.4024 REMARK 3 S31: 0.4571 S32: -0.3203 S33: -0.0004 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: chain I REMARK 3 ORIGIN FOR THE GROUP (A): -44.8272 46.0633 67.0351 REMARK 3 T TENSOR REMARK 3 T11: 0.5707 T22: 0.2972 REMARK 3 T33: 0.4394 T12: 0.0708 REMARK 3 T13: -0.1688 T23: -0.1846 REMARK 3 L TENSOR REMARK 3 L11: 0.5948 L22: 0.9588 REMARK 3 L33: 0.6140 L12: 0.4531 REMARK 3 L13: 0.3016 L23: -0.1129 REMARK 3 S TENSOR REMARK 3 S11: -0.1659 S12: -0.2313 S13: 0.0060 REMARK 3 S21: 0.6337 S22: -0.0131 S23: -0.3404 REMARK 3 S31: -0.5437 S32: -0.1906 S33: 0.0364 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: chain J REMARK 3 ORIGIN FOR THE GROUP (A): -50.1997 0.8421 89.1516 REMARK 3 T TENSOR REMARK 3 T11: 0.6758 T22: 0.5161 REMARK 3 T33: 0.8537 T12: 0.1364 REMARK 3 T13: -0.0784 T23: 0.2523 REMARK 3 L TENSOR REMARK 3 L11: 0.6034 L22: 1.5214 REMARK 3 L33: 0.6322 L12: 0.0635 REMARK 3 L13: 0.4528 L23: -0.2825 REMARK 3 S TENSOR REMARK 3 S11: 0.3957 S12: -0.3230 S13: -0.2801 REMARK 3 S21: 0.7394 S22: 0.1257 S23: -0.0828 REMARK 3 S31: -0.0073 S32: -0.3863 S33: -0.1964 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: chain K REMARK 3 ORIGIN FOR THE GROUP (A): -47.8271 30.4902 39.4582 REMARK 3 T TENSOR REMARK 3 T11: 0.5134 T22: 0.2706 REMARK 3 T33: 0.4897 T12: -0.0119 REMARK 3 T13: 0.1303 T23: -0.3277 REMARK 3 L TENSOR REMARK 3 L11: 0.8802 L22: 0.5626 REMARK 3 L33: 0.6797 L12: -0.1687 REMARK 3 L13: -0.1403 L23: -0.1103 REMARK 3 S TENSOR REMARK 3 S11: 0.3592 S12: 0.1947 S13: -0.2660 REMARK 3 S21: -0.4162 S22: -0.0440 S23: -0.3089 REMARK 3 S31: 0.0553 S32: -0.1500 S33: 0.2947 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: chain L REMARK 3 ORIGIN FOR THE GROUP (A): -47.3047 -9.5942 70.8712 REMARK 3 T TENSOR REMARK 3 T11: 0.6175 T22: 0.4011 REMARK 3 T33: 0.7392 T12: -0.0207 REMARK 3 T13: -0.2840 T23: -0.0190 REMARK 3 L TENSOR REMARK 3 L11: 0.6930 L22: 0.8975 REMARK 3 L33: 0.8649 L12: 0.0688 REMARK 3 L13: 0.2612 L23: -0.0148 REMARK 3 S TENSOR REMARK 3 S11: 0.1068 S12: -0.0972 S13: -0.5413 REMARK 3 S21: -0.0286 S22: 0.1822 S23: -0.0671 REMARK 3 S31: 0.6588 S32: -0.2938 S33: -0.1720 REMARK 3 TLS GROUP : 13 REMARK 3 SELECTION: chain M REMARK 3 ORIGIN FOR THE GROUP (A): -75.1002 40.2323 151.6338 REMARK 3 T TENSOR REMARK 3 T11: 0.4684 T22: 0.9208 REMARK 3 T33: 1.0795 T12: 0.0906 REMARK 3 T13: 0.1412 T23: 0.5268 REMARK 3 L TENSOR REMARK 3 L11: 0.3389 L22: 0.5008 REMARK 3 L33: 0.9420 L12: -0.0435 REMARK 3 L13: -0.4051 L23: -0.2404 REMARK 3 S TENSOR REMARK 3 S11: 0.0848 S12: -0.0764 S13: 0.0908 REMARK 3 S21: 0.1085 S22: 0.2340 S23: 0.3300 REMARK 3 S31: -0.3044 S32: -0.2651 S33: -0.1563 REMARK 3 TLS GROUP : 14 REMARK 3 SELECTION: chain N REMARK 3 ORIGIN FOR THE GROUP (A): -68.6245 83.3308 125.7069 REMARK 3 T TENSOR REMARK 3 T11: 0.7602 T22: 0.7801 REMARK 3 T33: 1.4169 T12: 0.3667 REMARK 3 T13: 0.4105 T23: 0.4960 REMARK 3 L TENSOR REMARK 3 L11: 0.5174 L22: 0.5667 REMARK 3 L33: 0.9003 L12: -0.1155 REMARK 3 L13: 0.1166 L23: -0.1291 REMARK 3 S TENSOR REMARK 3 S11: 0.0457 S12: 0.0178 S13: 0.7056 REMARK 3 S21: 0.0315 S22: 0.0817 S23: 0.2024 REMARK 3 S31: -0.6827 S32: -0.2048 S33: -0.0518 REMARK 3 TLS GROUP : 15 REMARK 3 SELECTION: chain O REMARK 3 ORIGIN FOR THE GROUP (A): -59.6342 26.4111 127.1369 REMARK 3 T TENSOR REMARK 3 T11: 0.6374 T22: 0.9687 REMARK 3 T33: 0.5753 T12: -0.2351 REMARK 3 T13: -0.1551 T23: 0.1663 REMARK 3 L TENSOR REMARK 3 L11: 0.0686 L22: 1.0900 REMARK 3 L33: 0.4532 L12: 0.0467 REMARK 3 L13: 0.0288 L23: -0.1861 REMARK 3 S TENSOR REMARK 3 S11: -0.0321 S12: 0.4103 S13: 0.0948 REMARK 3 S21: -0.7040 S22: 0.0528 S23: 0.1109 REMARK 3 S31: 0.3360 S32: -0.3508 S33: -0.0508 REMARK 3 TLS GROUP : 16 REMARK 3 SELECTION: chain P REMARK 3 ORIGIN FOR THE GROUP (A): -63.0356 73.1803 107.8281 REMARK 3 T TENSOR REMARK 3 T11: 1.1803 T22: 0.5947 REMARK 3 T33: 0.9525 T12: -0.1028 REMARK 3 T13: -0.1330 T23: 0.4348 REMARK 3 L TENSOR REMARK 3 L11: 0.6107 L22: 0.6291 REMARK 3 L33: 0.6397 L12: -0.3781 REMARK 3 L13: 0.1256 L23: -0.1497 REMARK 3 S TENSOR REMARK 3 S11: 0.1384 S12: 0.2749 S13: 0.4412 REMARK 3 S21: -0.3813 S22: 0.1195 S23: 0.1735 REMARK 3 S31: -0.5013 S32: -0.2147 S33: -0.1007 REMARK 3 TLS GROUP : 17 REMARK 3 SELECTION: chain Q REMARK 3 ORIGIN FOR THE GROUP (A): -43.0579 40.0267 150.6441 REMARK 3 T TENSOR REMARK 3 T11: 0.3310 T22: 0.6107 REMARK 3 T33: 0.6638 T12: -0.0374 REMARK 3 T13: 0.0318 T23: 0.1816 REMARK 3 L TENSOR REMARK 3 L11: 0.7028 L22: 0.9718 REMARK 3 L33: 0.6370 L12: -0.1962 REMARK 3 L13: 0.0995 L23: -0.2933 REMARK 3 S TENSOR REMARK 3 S11: 0.0402 S12: -0.0745 S13: 0.0217 REMARK 3 S21: 0.2091 S22: -0.0028 S23: -0.2360 REMARK 3 S31: -0.2467 S32: 0.0692 S33: -0.0749 REMARK 3 TLS GROUP : 18 REMARK 3 SELECTION: chain R REMARK 3 ORIGIN FOR THE GROUP (A): -48.0638 80.7603 120.8407 REMARK 3 T TENSOR REMARK 3 T11: 0.5194 T22: 0.5798 REMARK 3 T33: 0.9809 T12: -0.1202 REMARK 3 T13: -0.1111 T23: 0.1734 REMARK 3 L TENSOR REMARK 3 L11: 0.5856 L22: 0.4058 REMARK 3 L33: 1.1703 L12: 0.4217 REMARK 3 L13: -0.3710 L23: -0.1257 REMARK 3 S TENSOR REMARK 3 S11: 0.2245 S12: 0.1533 S13: 0.4798 REMARK 3 S21: 0.3200 S22: -0.0116 S23: 0.2258 REMARK 3 S31: -0.7363 S32: 0.2140 S33: -0.0445 REMARK 3 TLS GROUP : 19 REMARK 3 SELECTION: chain S REMARK 3 ORIGIN FOR THE GROUP (A): 12.2191 -26.5101 159.3269 REMARK 3 T TENSOR REMARK 3 T11: 0.8203 T22: 0.7629 REMARK 3 T33: 0.4442 T12: 0.4017 REMARK 3 T13: 0.2237 T23: 0.1709 REMARK 3 L TENSOR REMARK 3 L11: 0.3893 L22: 0.3995 REMARK 3 L33: 0.6914 L12: 0.0402 REMARK 3 L13: -0.1847 L23: 0.1227 REMARK 3 S TENSOR REMARK 3 S11: -0.0659 S12: -0.1756 S13: -0.1410 REMARK 3 S21: 0.4001 S22: 0.1373 S23: 0.0547 REMARK 3 S31: -0.5900 S32: -0.3690 S33: -0.1032 REMARK 3 TLS GROUP : 20 REMARK 3 SELECTION: chain T REMARK 3 ORIGIN FOR THE GROUP (A): 10.8171 -73.8261 177.5368 REMARK 3 T TENSOR REMARK 3 T11: 0.7593 T22: 0.7581 REMARK 3 T33: 0.7534 T12: 0.1859 REMARK 3 T13: 0.3383 T23: 0.4918 REMARK 3 L TENSOR REMARK 3 L11: 0.8995 L22: 1.0258 REMARK 3 L33: 1.1820 L12: 0.2470 REMARK 3 L13: 0.0376 L23: 0.3645 REMARK 3 S TENSOR REMARK 3 S11: 0.3639 S12: -0.3085 S13: -0.5704 REMARK 3 S21: 0.6816 S22: -0.0712 S23: -0.0962 REMARK 3 S31: 0.4306 S32: -0.2768 S33: 0.4601 REMARK 3 TLS GROUP : 21 REMARK 3 SELECTION: chain U REMARK 3 ORIGIN FOR THE GROUP (A): 31.3394 -38.8048 136.6127 REMARK 3 T TENSOR REMARK 3 T11: 0.3008 T22: 0.6724 REMARK 3 T33: 0.4873 T12: 0.0575 REMARK 3 T13: 0.0131 T23: 0.2319 REMARK 3 L TENSOR REMARK 3 L11: 0.4836 L22: 0.7631 REMARK 3 L33: 0.8725 L12: 0.0008 REMARK 3 L13: -0.2457 L23: -0.4084 REMARK 3 S TENSOR REMARK 3 S11: 0.1882 S12: 0.0788 S13: -0.4019 REMARK 3 S21: -0.0748 S22: -0.0613 S23: -0.0073 REMARK 3 S31: 0.1235 S32: 0.2788 S33: 0.0094 REMARK 3 TLS GROUP : 22 REMARK 3 SELECTION: chain V REMARK 3 ORIGIN FOR THE GROUP (A): 27.1659 -80.2741 165.4628 REMARK 3 T TENSOR REMARK 3 T11: 0.2256 T22: 0.5222 REMARK 3 T33: 1.0612 T12: 0.1286 REMARK 3 T13: 0.1347 T23: 0.4364 REMARK 3 L TENSOR REMARK 3 L11: 0.8639 L22: 0.3597 REMARK 3 L33: 0.8947 L12: 0.2511 REMARK 3 L13: 0.0069 L23: 0.4587 REMARK 3 S TENSOR REMARK 3 S11: 0.1706 S12: -0.1974 S13: -0.5706 REMARK 3 S21: 0.2271 S22: 0.1849 S23: -0.1070 REMARK 3 S31: 0.6151 S32: 0.2640 S33: 0.7647 REMARK 3 TLS GROUP : 23 REMARK 3 SELECTION: chain W REMARK 3 ORIGIN FOR THE GROUP (A): -0.3376 -40.5872 133.5118 REMARK 3 T TENSOR REMARK 3 T11: 0.2216 T22: 0.4993 REMARK 3 T33: 0.5906 T12: -0.0552 REMARK 3 T13: 0.1000 T23: 0.1552 REMARK 3 L TENSOR REMARK 3 L11: 0.7672 L22: 0.9057 REMARK 3 L33: 0.7442 L12: 0.4984 REMARK 3 L13: 0.1355 L23: -0.0164 REMARK 3 S TENSOR REMARK 3 S11: -0.1702 S12: -0.1616 S13: -0.2796 REMARK 3 S21: -0.1300 S22: 0.1486 S23: 0.0018 REMARK 3 S31: 0.1536 S32: -0.0635 S33: 0.0934 REMARK 3 TLS GROUP : 24 REMARK 3 SELECTION: chain X REMARK 3 ORIGIN FOR THE GROUP (A): 7.2122 -83.9469 159.1791 REMARK 3 T TENSOR REMARK 3 T11: 0.5603 T22: 0.9382 REMARK 3 T33: 0.9675 T12: -0.0407 REMARK 3 T13: 0.0917 T23: 0.4758 REMARK 3 L TENSOR REMARK 3 L11: 0.7050 L22: 0.3555 REMARK 3 L33: 1.6916 L12: -0.2584 REMARK 3 L13: -0.0521 L23: 0.1818 REMARK 3 S TENSOR REMARK 3 S11: -0.1436 S12: -0.1849 S13: -0.7519 REMARK 3 S21: 0.0443 S22: -0.1473 S23: 0.1953 REMARK 3 S31: 0.8077 S32: -0.4515 S33: -0.2277 REMARK 3 TLS GROUP : 25 REMARK 3 SELECTION: chain a and resid 1:113 REMARK 3 ORIGIN FOR THE GROUP (A): -41.3347 -73.9684 81.2319 REMARK 3 T TENSOR REMARK 3 T11: 0.2598 T22: 0.5202 REMARK 3 T33: 0.3571 T12: 0.0829 REMARK 3 T13: 0.0322 T23: 0.1464 REMARK 3 L TENSOR REMARK 3 L11: 0.1525 L22: 0.3713 REMARK 3 L33: 0.2658 L12: -0.0366 REMARK 3 L13: -0.0531 L23: -0.1928 REMARK 3 S TENSOR REMARK 3 S11: 0.1397 S12: -0.2535 S13: 0.0214 REMARK 3 S21: 0.1542 S22: -0.2954 S23: -0.2722 REMARK 3 S31: -0.2441 S32: 0.0946 S33: 0.0980 REMARK 3 TLS GROUP : 26 REMARK 3 SELECTION: chain b and resid 1:108 REMARK 3 ORIGIN FOR THE GROUP (A): -34.2998 -92.5225 70.7018 REMARK 3 T TENSOR REMARK 3 T11: 0.2628 T22: 0.2948 REMARK 3 T33: 0.3135 T12: 0.0031 REMARK 3 T13: -0.0851 T23: -0.1503 REMARK 3 L TENSOR REMARK 3 L11: 0.0920 L22: 0.1616 REMARK 3 L33: 0.0984 L12: 0.0670 REMARK 3 L13: 0.0055 L23: 0.0103 REMARK 3 S TENSOR REMARK 3 S11: -0.0369 S12: 0.1872 S13: -0.0844 REMARK 3 S21: -0.1869 S22: -0.0489 S23: 0.0152 REMARK 3 S31: 0.0381 S32: 0.0006 S33: -0.0575 REMARK 3 TLS GROUP : 27 REMARK 3 SELECTION: chain c and resid 1:113 REMARK 3 ORIGIN FOR THE GROUP (A): 13.6980 -93.8513 45.9154 REMARK 3 T TENSOR REMARK 3 T11: 0.2305 T22: 0.5921 REMARK 3 T33: 0.3407 T12: -0.1657 REMARK 3 T13: -0.0633 T23: 0.0937 REMARK 3 L TENSOR REMARK 3 L11: 0.5163 L22: 0.2691 REMARK 3 L33: 0.3088 L12: 0.1208 REMARK 3 L13: 0.3074 L23: -0.1206 REMARK 3 S TENSOR REMARK 3 S11: 0.0100 S12: -0.0909 S13: 0.0801 REMARK 3 S21: -0.0518 S22: 0.0462 S23: 0.2373 REMARK 3 S31: 0.0903 S32: -0.2443 S33: -0.0828 REMARK 3 TLS GROUP : 28 REMARK 3 SELECTION: chain d and resid 1:108 REMARK 3 ORIGIN FOR THE GROUP (A): 26.2532 -96.2081 64.3127 REMARK 3 T TENSOR REMARK 3 T11: 0.0759 T22: 0.5254 REMARK 3 T33: 0.4105 T12: -0.2727 REMARK 3 T13: 0.0316 T23: -0.2194 REMARK 3 L TENSOR REMARK 3 L11: 0.9210 L22: 0.2931 REMARK 3 L33: 0.4746 L12: 0.1407 REMARK 3 L13: 0.2369 L23: 0.0737 REMARK 3 S TENSOR REMARK 3 S11: 0.3439 S12: -0.5719 S13: -0.0078 REMARK 3 S21: 0.1638 S22: 0.1567 S23: -0.0714 REMARK 3 S31: -0.1999 S32: 0.0905 S33: 0.6734 REMARK 3 TLS GROUP : 29 REMARK 3 SELECTION: chain e and resid 1:113 REMARK 3 ORIGIN FOR THE GROUP (A): 19.2796 -61.6138 104.1180 REMARK 3 T TENSOR REMARK 3 T11: 0.5791 T22: 0.5238 REMARK 3 T33: 0.8629 T12: -0.0510 REMARK 3 T13: -0.2503 T23: -0.2115 REMARK 3 L TENSOR REMARK 3 L11: 0.8864 L22: 0.1671 REMARK 3 L33: 0.7380 L12: 0.1703 REMARK 3 L13: 0.1269 L23: -0.2351 REMARK 3 S TENSOR REMARK 3 S11: 0.0278 S12: -0.0253 S13: 0.0264 REMARK 3 S21: 0.2451 S22: 0.1343 S23: -0.4659 REMARK 3 S31: -0.1352 S32: 0.3216 S33: 0.0117 REMARK 3 TLS GROUP : 30 REMARK 3 SELECTION: chain f and resid 1:108 REMARK 3 ORIGIN FOR THE GROUP (A): -0.1156 -69.1870 112.5189 REMARK 3 T TENSOR REMARK 3 T11: 0.7116 T22: 0.4779 REMARK 3 T33: 0.5411 T12: 0.0194 REMARK 3 T13: -0.1238 T23: -0.2521 REMARK 3 L TENSOR REMARK 3 L11: 0.2254 L22: 0.6334 REMARK 3 L33: 0.0261 L12: 0.0576 REMARK 3 L13: 0.0703 L23: 0.0063 REMARK 3 S TENSOR REMARK 3 S11: 0.1777 S12: -0.3062 S13: 0.2404 REMARK 3 S21: 0.1286 S22: -0.1511 S23: 0.1933 REMARK 3 S31: 0.0959 S32: 0.0208 S33: -0.1545 REMARK 3 TLS GROUP : 31 REMARK 3 SELECTION: chain g and resid 1:113 REMARK 3 ORIGIN FOR THE GROUP (A): -94.4887 75.5531 27.2305 REMARK 3 T TENSOR REMARK 3 T11: 0.1814 T22: 0.4675 REMARK 3 T33: 0.3009 T12: -0.0603 REMARK 3 T13: 0.2823 T23: 0.0773 REMARK 3 L TENSOR REMARK 3 L11: 0.2763 L22: 0.9751 REMARK 3 L33: 0.7481 L12: 0.3138 REMARK 3 L13: -0.3671 L23: -0.3448 REMARK 3 S TENSOR REMARK 3 S11: -0.0749 S12: -0.1456 S13: -0.2463 REMARK 3 S21: -0.2178 S22: -0.4419 S23: -0.3006 REMARK 3 S31: 0.2213 S32: 0.1868 S33: -0.3835 REMARK 3 TLS GROUP : 32 REMARK 3 SELECTION: chain h and resid 1:108 REMARK 3 ORIGIN FOR THE GROUP (A): -89.1444 94.3629 38.2068 REMARK 3 T TENSOR REMARK 3 T11: 0.1029 T22: 0.5793 REMARK 3 T33: 0.3191 T12: -0.1210 REMARK 3 T13: 0.0176 T23: -0.1194 REMARK 3 L TENSOR REMARK 3 L11: 0.1545 L22: 0.0908 REMARK 3 L33: 0.1148 L12: 0.0585 REMARK 3 L13: 0.0336 L23: 0.0786 REMARK 3 S TENSOR REMARK 3 S11: 0.1319 S12: -0.3251 S13: 0.0937 REMARK 3 S21: 0.1036 S22: -0.0466 S23: -0.1492 REMARK 3 S31: -0.0456 S32: 0.2063 S33: 0.0436 REMARK 3 TLS GROUP : 33 REMARK 3 SELECTION: chain i and resid 1:113 REMARK 3 ORIGIN FOR THE GROUP (A): -43.5903 95.2860 62.4155 REMARK 3 T TENSOR REMARK 3 T11: 0.2742 T22: 0.4530 REMARK 3 T33: 0.2864 T12: 0.1701 REMARK 3 T13: 0.0870 T23: -0.0847 REMARK 3 L TENSOR REMARK 3 L11: 0.1921 L22: 0.0906 REMARK 3 L33: 0.2644 L12: 0.0560 REMARK 3 L13: -0.1858 L23: -0.0727 REMARK 3 S TENSOR REMARK 3 S11: -0.0481 S12: 0.1514 S13: -0.0567 REMARK 3 S21: -0.0262 S22: -0.0171 S23: 0.1078 REMARK 3 S31: 0.0847 S32: -0.1398 S33: 0.2918 REMARK 3 TLS GROUP : 34 REMARK 3 SELECTION: chain j and resid 1:108 REMARK 3 ORIGIN FOR THE GROUP (A): -29.9489 98.3848 44.8457 REMARK 3 T TENSOR REMARK 3 T11: -0.1628 T22: 0.4291 REMARK 3 T33: 0.6272 T12: 0.1235 REMARK 3 T13: -0.1191 T23: -0.1062 REMARK 3 L TENSOR REMARK 3 L11: 0.0761 L22: 0.0445 REMARK 3 L33: 0.0651 L12: -0.0312 REMARK 3 L13: -0.0029 L23: -0.0385 REMARK 3 S TENSOR REMARK 3 S11: 0.1087 S12: 0.2258 S13: -0.1389 REMARK 3 S21: -0.0772 S22: -0.0756 S23: -0.0814 REMARK 3 S31: 0.0953 S32: 0.1305 S33: 0.1286 REMARK 3 TLS GROUP : 35 REMARK 3 SELECTION: chain k and resid 1:113 REMARK 3 ORIGIN FOR THE GROUP (A): -30.7699 63.3110 5.2956 REMARK 3 T TENSOR REMARK 3 T11: 0.8080 T22: 0.5781 REMARK 3 T33: 0.8731 T12: -0.0836 REMARK 3 T13: 0.3804 T23: -0.1349 REMARK 3 L TENSOR REMARK 3 L11: 0.5220 L22: 0.2987 REMARK 3 L33: 0.5212 L12: 0.0018 REMARK 3 L13: 0.0403 L23: -0.3641 REMARK 3 S TENSOR REMARK 3 S11: 0.1329 S12: 0.1918 S13: -0.3335 REMARK 3 S21: -0.0750 S22: 0.4230 S23: -0.3108 REMARK 3 S31: -0.0168 S32: 0.3168 S33: -0.2043 REMARK 3 TLS GROUP : 36 REMARK 3 SELECTION: chain l and resid 1:108 REMARK 3 ORIGIN FOR THE GROUP (A): -49.7836 70.8193 -3.9835 REMARK 3 T TENSOR REMARK 3 T11: 0.9579 T22: 0.7359 REMARK 3 T33: 0.7063 T12: 0.0107 REMARK 3 T13: 0.4404 T23: 0.1643 REMARK 3 L TENSOR REMARK 3 L11: 0.5084 L22: 0.6336 REMARK 3 L33: 0.7802 L12: 0.0252 REMARK 3 L13: -0.1706 L23: -0.3748 REMARK 3 S TENSOR REMARK 3 S11: -0.2153 S12: 0.2915 S13: -0.1923 REMARK 3 S21: -0.4640 S22: 0.2355 S23: 0.0571 REMARK 3 S31: 0.4324 S32: 0.0789 S33: 0.0970 REMARK 3 TLS GROUP : 37 REMARK 3 SELECTION: chain m and resid 1:113 REMARK 3 ORIGIN FOR THE GROUP (A): -85.7924 10.4354 191.1280 REMARK 3 T TENSOR REMARK 3 T11: 0.2582 T22: 0.6866 REMARK 3 T33: 0.6450 T12: 0.0917 REMARK 3 T13: 0.0437 T23: 0.2215 REMARK 3 L TENSOR REMARK 3 L11: 0.9292 L22: 0.4357 REMARK 3 L33: 0.6542 L12: 0.0383 REMARK 3 L13: 0.0169 L23: 0.1765 REMARK 3 S TENSOR REMARK 3 S11: -0.1220 S12: -0.0622 S13: 0.3962 REMARK 3 S21: 0.1035 S22: -0.0698 S23: -0.2245 REMARK 3 S31: -0.0423 S32: -0.1022 S33: 0.2231 REMARK 3 TLS GROUP : 38 REMARK 3 SELECTION: chain n and resid 1:108 REMARK 3 ORIGIN FOR THE GROUP (A): -92.9122 -8.0905 180.7495 REMARK 3 T TENSOR REMARK 3 T11: 0.4095 T22: 0.8073 REMARK 3 T33: 0.4898 T12: 0.0384 REMARK 3 T13: 0.0072 T23: 0.1550 REMARK 3 L TENSOR REMARK 3 L11: 0.6809 L22: 1.0400 REMARK 3 L33: 0.8690 L12: -0.6601 REMARK 3 L13: 0.4224 L23: -0.4654 REMARK 3 S TENSOR REMARK 3 S11: 0.0622 S12: 0.2891 S13: -0.1185 REMARK 3 S21: -0.4828 S22: -0.1053 S23: 0.2424 REMARK 3 S31: 0.3884 S32: -0.2444 S33: -0.0251 REMARK 3 TLS GROUP : 39 REMARK 3 SELECTION: chain o and resid 1:113 REMARK 3 ORIGIN FOR THE GROUP (A): -69.0681 -22.0658 134.0164 REMARK 3 T TENSOR REMARK 3 T11: 1.7768 T22: 0.6656 REMARK 3 T33: 0.5686 T12: -0.3913 REMARK 3 T13: 0.0826 T23: 0.0847 REMARK 3 L TENSOR REMARK 3 L11: 0.4837 L22: 0.4088 REMARK 3 L33: 0.3178 L12: 0.0384 REMARK 3 L13: -0.2348 L23: -0.3080 REMARK 3 S TENSOR REMARK 3 S11: 0.0830 S12: 0.2146 S13: 0.2854 REMARK 3 S21: -0.0755 S22: 0.0823 S23: 0.0694 REMARK 3 S31: -0.2260 S32: -0.2679 S33: -0.2504 REMARK 3 TLS GROUP : 40 REMARK 3 SELECTION: chain p and resid 1:108 REMARK 3 ORIGIN FOR THE GROUP (A): -49.4203 -29.9052 141.5074 REMARK 3 T TENSOR REMARK 3 T11: 1.3830 T22: 0.5008 REMARK 3 T33: 0.8218 T12: -0.1898 REMARK 3 T13: 0.4906 T23: 0.0361 REMARK 3 L TENSOR REMARK 3 L11: 0.5217 L22: 1.2034 REMARK 3 L33: 1.3503 L12: 0.4451 REMARK 3 L13: -0.1053 L23: -0.9554 REMARK 3 S TENSOR REMARK 3 S11: 0.0386 S12: 0.0091 S13: 0.0521 REMARK 3 S21: -0.0328 S22: 0.1322 S23: -0.2631 REMARK 3 S31: 0.0034 S32: 0.0487 S33: 0.0804 REMARK 3 TLS GROUP : 41 REMARK 3 SELECTION: chain q and resid 1:113 REMARK 3 ORIGIN FOR THE GROUP (A): -21.1625 0.0577 172.6236 REMARK 3 T TENSOR REMARK 3 T11: 0.5115 T22: 0.5562 REMARK 3 T33: 0.8797 T12: 0.0539 REMARK 3 T13: 0.3659 T23: 0.2358 REMARK 3 L TENSOR REMARK 3 L11: 0.3943 L22: 0.3307 REMARK 3 L33: 0.2405 L12: 0.0581 REMARK 3 L13: -0.1244 L23: -0.0194 REMARK 3 S TENSOR REMARK 3 S11: 0.1088 S12: 0.4801 S13: 0.1480 REMARK 3 S21: -0.1225 S22: 0.1426 S23: 0.1874 REMARK 3 S31: -0.2994 S32: -0.2190 S33: -0.1029 REMARK 3 TLS GROUP : 42 REMARK 3 SELECTION: chain r and resid 1:108 REMARK 3 ORIGIN FOR THE GROUP (A): -33.4085 -1.8684 191.3358 REMARK 3 T TENSOR REMARK 3 T11: 0.2793 T22: 0.8281 REMARK 3 T33: 0.4738 T12: 0.0617 REMARK 3 T13: 0.0371 T23: 0.0953 REMARK 3 L TENSOR REMARK 3 L11: 0.7883 L22: 0.7578 REMARK 3 L33: 0.3218 L12: 0.1041 REMARK 3 L13: -0.1120 L23: -0.3854 REMARK 3 S TENSOR REMARK 3 S11: 0.0139 S12: -0.4731 S13: 0.2397 REMARK 3 S21: 0.3787 S22: -0.1622 S23: 0.0204 REMARK 3 S31: -0.0766 S32: 0.2701 S33: 0.0538 REMARK 3 TLS GROUP : 43 REMARK 3 SELECTION: chain s and resid 1:113 REMARK 3 ORIGIN FOR THE GROUP (A): -1.2928 21.7894 152.6150 REMARK 3 T TENSOR REMARK 3 T11: 1.4709 T22: 0.8891 REMARK 3 T33: 0.4046 T12: 0.3613 REMARK 3 T13: -0.1025 T23: 0.0510 REMARK 3 L TENSOR REMARK 3 L11: 0.3709 L22: 0.3558 REMARK 3 L33: 1.0527 L12: 0.1555 REMARK 3 L13: 0.1086 L23: -0.4923 REMARK 3 S TENSOR REMARK 3 S11: 0.0269 S12: -0.1483 S13: 0.0733 REMARK 3 S21: 0.3778 S22: -0.1417 S23: -0.0190 REMARK 3 S31: -0.5246 S32: -0.1844 S33: -0.0623 REMARK 3 TLS GROUP : 44 REMARK 3 SELECTION: chain t and resid 1:108 REMARK 3 ORIGIN FOR THE GROUP (A): 18.1569 30.6733 145.8534 REMARK 3 T TENSOR REMARK 3 T11: 1.1344 T22: 0.6594 REMARK 3 T33: 0.5099 T12: 0.1991 REMARK 3 T13: -0.3344 T23: -0.1616 REMARK 3 L TENSOR REMARK 3 L11: 0.5315 L22: 0.3849 REMARK 3 L33: 1.2417 L12: -0.0718 REMARK 3 L13: -0.2406 L23: 0.3147 REMARK 3 S TENSOR REMARK 3 S11: -0.1489 S12: 0.1293 S13: -0.3095 REMARK 3 S21: 0.4339 S22: 0.1363 S23: -0.1882 REMARK 3 S31: 0.6455 S32: 0.5613 S33: -0.3590 REMARK 3 TLS GROUP : 45 REMARK 3 SELECTION: chain u and resid 1:113 REMARK 3 ORIGIN FOR THE GROUP (A): 52.5060 1.1967 114.7842 REMARK 3 T TENSOR REMARK 3 T11: 0.4208 T22: 0.8085 REMARK 3 T33: 0.9001 T12: 0.0588 REMARK 3 T13: -0.1039 T23: 0.4506 REMARK 3 L TENSOR REMARK 3 L11: 0.0098 L22: 0.3161 REMARK 3 L33: 0.3274 L12: -0.0543 REMARK 3 L13: -0.0472 L23: 0.3067 REMARK 3 S TENSOR REMARK 3 S11: -0.1648 S12: -0.4260 S13: -0.1380 REMARK 3 S21: 0.3095 S22: 0.1132 S23: 0.0058 REMARK 3 S31: 0.2903 S32: 0.0554 S33: -0.0888 REMARK 3 TLS GROUP : 46 REMARK 3 SELECTION: chain v and resid 1:108 REMARK 3 ORIGIN FOR THE GROUP (A): 41.2966 2.5650 95.4293 REMARK 3 T TENSOR REMARK 3 T11: 0.4247 T22: 0.5608 REMARK 3 T33: 0.4599 T12: -0.1049 REMARK 3 T13: -0.0021 T23: 0.0303 REMARK 3 L TENSOR REMARK 3 L11: 0.5485 L22: 0.9289 REMARK 3 L33: 0.2127 L12: -0.0763 REMARK 3 L13: 0.1967 L23: 0.3435 REMARK 3 S TENSOR REMARK 3 S11: -0.0143 S12: 0.1699 S13: 0.0733 REMARK 3 S21: -0.3456 S22: 0.3665 S23: -0.0209 REMARK 3 S31: 0.0963 S32: 0.1959 S33: -0.2539 REMARK 3 TLS GROUP : 47 REMARK 3 SELECTION: chain w and resid 1:113 REMARK 3 ORIGIN FOR THE GROUP (A): -10.4554 -9.9083 95.4595 REMARK 3 T TENSOR REMARK 3 T11: 0.2198 T22: 0.5550 REMARK 3 T33: 0.5502 T12: -0.1843 REMARK 3 T13: 0.0027 T23: 0.0419 REMARK 3 L TENSOR REMARK 3 L11: 0.8359 L22: 0.8304 REMARK 3 L33: 0.2705 L12: 0.0031 REMARK 3 L13: -0.3709 L23: -0.1788 REMARK 3 S TENSOR REMARK 3 S11: -0.1228 S12: 0.2631 S13: -0.1721 REMARK 3 S21: -0.2757 S22: 0.2094 S23: 0.2172 REMARK 3 S31: 0.1383 S32: -0.1602 S33: 0.0905 REMARK 3 TLS GROUP : 48 REMARK 3 SELECTION: chain x and resid 1:108 REMARK 3 ORIGIN FOR THE GROUP (A): -19.2304 8.1550 105.5063 REMARK 3 T TENSOR REMARK 3 T11: 0.4253 T22: 0.4777 REMARK 3 T33: 0.3455 T12: 0.0475 REMARK 3 T13: 0.0069 T23: 0.0227 REMARK 3 L TENSOR REMARK 3 L11: 1.1519 L22: 2.6019 REMARK 3 L33: 1.5727 L12: 0.1840 REMARK 3 L13: -0.1186 L23: -0.0256 REMARK 3 S TENSOR REMARK 3 S11: 0.1100 S12: 0.0244 S13: 0.0591 REMARK 3 S21: 0.4624 S22: 0.0053 S23: 0.5773 REMARK 3 S31: -0.5406 S32: -0.3829 S33: 0.1368 REMARK 3 TLS GROUP : 49 REMARK 3 SELECTION: chain a and resid 139:214 REMARK 3 ORIGIN FOR THE GROUP (A): -39.8351 -96.4004 104.5260 REMARK 3 T TENSOR REMARK 3 T11: 0.6049 T22: 0.6730 REMARK 3 T33: 0.2796 T12: 0.3262 REMARK 3 T13: -0.0855 T23: -0.1040 REMARK 3 L TENSOR REMARK 3 L11: 1.7651 L22: 0.9246 REMARK 3 L33: 0.6349 L12: 0.3664 REMARK 3 L13: -0.4309 L23: 0.1992 REMARK 3 S TENSOR REMARK 3 S11: -0.1164 S12: -0.3474 S13: -0.1987 REMARK 3 S21: 0.3850 S22: -0.0199 S23: -0.1577 REMARK 3 S31: 0.2541 S32: 0.0532 S33: -0.1930 REMARK 3 TLS GROUP : 50 REMARK 3 SELECTION: chain b and resid 109:213 REMARK 3 ORIGIN FOR THE GROUP (A): -45.2682-110.8633 101.4840 REMARK 3 T TENSOR REMARK 3 T11: 0.7884 T22: 0.5772 REMARK 3 T33: 0.4921 T12: 0.1411 REMARK 3 T13: 0.2225 T23: 0.2320 REMARK 3 L TENSOR REMARK 3 L11: 0.2801 L22: 0.2397 REMARK 3 L33: 0.0988 L12: 0.0132 REMARK 3 L13: 0.1532 L23: -0.0395 REMARK 3 S TENSOR REMARK 3 S11: -0.1569 S12: -0.3574 S13: -0.2046 REMARK 3 S21: 0.5269 S22: 0.0067 S23: -0.0293 REMARK 3 S31: -0.1244 S32: -0.2271 S33: -0.0147 REMARK 3 TLS GROUP : 51 REMARK 3 SELECTION: chain c and resid 139:214 REMARK 3 ORIGIN FOR THE GROUP (A): 5.1779-122.4086 58.4064 REMARK 3 T TENSOR REMARK 3 T11: 0.3046 T22: 0.7696 REMARK 3 T33: 0.4931 T12: -0.3431 REMARK 3 T13: -0.1328 T23: -0.0225 REMARK 3 L TENSOR REMARK 3 L11: 0.5514 L22: 0.0984 REMARK 3 L33: 0.2703 L12: 0.1028 REMARK 3 L13: 0.0358 L23: 0.1177 REMARK 3 S TENSOR REMARK 3 S11: 0.1845 S12: -0.3997 S13: -0.1040 REMARK 3 S21: 0.0573 S22: 0.0020 S23: 0.0101 REMARK 3 S31: 0.2400 S32: 0.0076 S33: 0.0642 REMARK 3 TLS GROUP : 52 REMARK 3 SELECTION: chain d and resid 109:213 REMARK 3 ORIGIN FOR THE GROUP (A): 16.3755-131.9475 64.1337 REMARK 3 T TENSOR REMARK 3 T11: 0.4811 T22: 0.5390 REMARK 3 T33: 0.7864 T12: -0.0099 REMARK 3 T13: -0.0399 T23: 0.2527 REMARK 3 L TENSOR REMARK 3 L11: 1.0627 L22: 1.1695 REMARK 3 L33: 1.1645 L12: -0.2152 REMARK 3 L13: 0.2507 L23: -0.2719 REMARK 3 S TENSOR REMARK 3 S11: 0.3635 S12: -0.0808 S13: -0.5685 REMARK 3 S21: -0.2183 S22: 0.1765 S23: 0.4297 REMARK 3 S31: -0.0516 S32: -0.4132 S33: -0.3976 REMARK 3 TLS GROUP : 53 REMARK 3 SELECTION: chain e and resid 139:214 REMARK 3 ORIGIN FOR THE GROUP (A): 26.7254 -91.4822 113.9085 REMARK 3 T TENSOR REMARK 3 T11: 0.6440 T22: 0.7205 REMARK 3 T33: 1.0748 T12: -0.0943 REMARK 3 T13: -0.4351 T23: -0.1672 REMARK 3 L TENSOR REMARK 3 L11: 1.9006 L22: 0.7146 REMARK 3 L33: 1.0861 L12: 0.7690 REMARK 3 L13: 0.6018 L23: 0.3331 REMARK 3 S TENSOR REMARK 3 S11: -0.0431 S12: 0.1416 S13: -0.0393 REMARK 3 S21: -0.0292 S22: 0.1574 S23: -0.1236 REMARK 3 S31: 0.0706 S32: 0.0557 S33: 0.0065 REMARK 3 TLS GROUP : 54 REMARK 3 SELECTION: chain f and resid 109:213 REMARK 3 ORIGIN FOR THE GROUP (A): 21.2565 -96.6027 127.7746 REMARK 3 T TENSOR REMARK 3 T11: 0.9040 T22: 0.6423 REMARK 3 T33: 0.7536 T12: 0.1044 REMARK 3 T13: -0.3774 T23: -0.0816 REMARK 3 L TENSOR REMARK 3 L11: 2.3667 L22: 0.6324 REMARK 3 L33: 1.0084 L12: -0.2500 REMARK 3 L13: 0.5890 L23: -0.2320 REMARK 3 S TENSOR REMARK 3 S11: -0.1040 S12: -0.3656 S13: 0.0206 REMARK 3 S21: 0.3406 S22: -0.1203 S23: -0.6245 REMARK 3 S31: -0.2540 S32: 0.3478 S33: 0.1056 REMARK 3 TLS GROUP : 55 REMARK 3 SELECTION: chain g and resid 139:214 REMARK 3 ORIGIN FOR THE GROUP (A): -92.2861 98.1034 4.1923 REMARK 3 T TENSOR REMARK 3 T11: 1.0110 T22: 1.1049 REMARK 3 T33: 0.5262 T12: -0.3779 REMARK 3 T13: 0.0061 T23: 0.2502 REMARK 3 L TENSOR REMARK 3 L11: 2.8737 L22: 1.8009 REMARK 3 L33: 0.8286 L12: 0.4024 REMARK 3 L13: -0.6468 L23: -0.5528 REMARK 3 S TENSOR REMARK 3 S11: 0.2704 S12: 0.4570 S13: 0.3023 REMARK 3 S21: -0.5417 S22: 0.0189 S23: -0.3311 REMARK 3 S31: -0.5298 S32: 0.0252 S33: -0.1074 REMARK 3 TLS GROUP : 56 REMARK 3 SELECTION: chain h and resid 109:213 REMARK 3 ORIGIN FOR THE GROUP (A): -98.7701 112.1984 6.9111 REMARK 3 T TENSOR REMARK 3 T11: 0.8760 T22: 0.7570 REMARK 3 T33: 0.8476 T12: -0.1854 REMARK 3 T13: -0.0000 T23: 0.3474 REMARK 3 L TENSOR REMARK 3 L11: 0.7845 L22: 0.9558 REMARK 3 L33: 0.3784 L12: 0.2047 REMARK 3 L13: -0.0768 L23: 0.1615 REMARK 3 S TENSOR REMARK 3 S11: -0.4904 S12: 0.4301 S13: 0.0818 REMARK 3 S21: -0.5777 S22: 0.2805 S23: 0.0655 REMARK 3 S31: 0.0018 S32: -0.4305 S33: 0.0569 REMARK 3 TLS GROUP : 57 REMARK 3 SELECTION: chain i and resid 139:214 REMARK 3 ORIGIN FOR THE GROUP (A): -53.4798 123.6570 49.9801 REMARK 3 T TENSOR REMARK 3 T11: 0.2975 T22: 0.5025 REMARK 3 T33: 0.4716 T12: 0.1081 REMARK 3 T13: 0.1084 T23: -0.0287 REMARK 3 L TENSOR REMARK 3 L11: 0.6701 L22: 0.8067 REMARK 3 L33: 0.9956 L12: 0.3960 REMARK 3 L13: -0.1824 L23: 0.3019 REMARK 3 S TENSOR REMARK 3 S11: -0.0851 S12: 0.2937 S13: 0.0035 REMARK 3 S21: -0.3342 S22: 0.0245 S23: 0.2063 REMARK 3 S31: -0.2820 S32: -0.2718 S33: -0.0494 REMARK 3 TLS GROUP : 58 REMARK 3 SELECTION: chain j and resid 109:213 REMARK 3 ORIGIN FOR THE GROUP (A): -42.4974 133.8735 45.1351 REMARK 3 T TENSOR REMARK 3 T11: 0.3741 T22: 0.5964 REMARK 3 T33: 0.4933 T12: 0.0152 REMARK 3 T13: 0.0560 T23: 0.2094 REMARK 3 L TENSOR REMARK 3 L11: 1.7386 L22: 1.6580 REMARK 3 L33: 0.7486 L12: 0.2365 REMARK 3 L13: -0.0708 L23: -0.3834 REMARK 3 S TENSOR REMARK 3 S11: -0.0234 S12: -0.3753 S13: 0.1635 REMARK 3 S21: 0.6651 S22: 0.6213 S23: 0.4652 REMARK 3 S31: -0.0797 S32: -0.4260 S33: -0.3446 REMARK 3 TLS GROUP : 59 REMARK 3 SELECTION: chain k and resid 139:214 REMARK 3 ORIGIN FOR THE GROUP (A): -24.0022 93.1895 -4.3144 REMARK 3 T TENSOR REMARK 3 T11: 0.9952 T22: 0.6630 REMARK 3 T33: 0.8792 T12: -0.1846 REMARK 3 T13: 0.4788 T23: -0.0053 REMARK 3 L TENSOR REMARK 3 L11: 2.9435 L22: 0.7130 REMARK 3 L33: 1.9225 L12: -1.2538 REMARK 3 L13: -0.6203 L23: 0.8187 REMARK 3 S TENSOR REMARK 3 S11: 0.0195 S12: -0.2859 S13: 0.2858 REMARK 3 S21: -0.0629 S22: -0.0184 S23: -0.4277 REMARK 3 S31: -0.5946 S32: 0.4384 S33: 0.0037 REMARK 3 TLS GROUP : 60 REMARK 3 SELECTION: chain l and resid 109:213 REMARK 3 ORIGIN FOR THE GROUP (A): -29.0145 98.5060 -18.2760 REMARK 3 T TENSOR REMARK 3 T11: 1.1424 T22: 1.1505 REMARK 3 T33: 1.2354 T12: -0.2744 REMARK 3 T13: 0.7417 T23: 0.4552 REMARK 3 L TENSOR REMARK 3 L11: 0.4524 L22: 0.2092 REMARK 3 L33: 0.0786 L12: 0.1022 REMARK 3 L13: -0.1936 L23: -0.0028 REMARK 3 S TENSOR REMARK 3 S11: -0.1797 S12: 0.3561 S13: -0.0474 REMARK 3 S21: -0.0977 S22: 0.0030 S23: -0.0161 REMARK 3 S31: -0.3041 S32: 0.5503 S33: -0.0747 REMARK 3 TLS GROUP : 61 REMARK 3 SELECTION: chain m and resid 139:214 REMARK 3 ORIGIN FOR THE GROUP (A): -78.2525 -13.2144 211.5655 REMARK 3 T TENSOR REMARK 3 T11: 0.4898 T22: 0.6551 REMARK 3 T33: 0.6159 T12: 0.0342 REMARK 3 T13: 0.0302 T23: 0.1501 REMARK 3 L TENSOR REMARK 3 L11: 3.7642 L22: 2.0937 REMARK 3 L33: 2.5423 L12: -0.4671 REMARK 3 L13: -0.5699 L23: 1.5555 REMARK 3 S TENSOR REMARK 3 S11: -0.1963 S12: -0.0111 S13: 0.0763 REMARK 3 S21: 0.3036 S22: -0.3712 S23: -0.2325 REMARK 3 S31: 0.5826 S32: 0.4916 S33: 0.4526 REMARK 3 TLS GROUP : 62 REMARK 3 SELECTION: chain n and resid 109:213 REMARK 3 ORIGIN FOR THE GROUP (A): -88.5146 -24.8515 214.1145 REMARK 3 T TENSOR REMARK 3 T11: 0.4895 T22: 0.4067 REMARK 3 T33: 0.6923 T12: -0.1572 REMARK 3 T13: 0.1564 T23: 0.1491 REMARK 3 L TENSOR REMARK 3 L11: 0.6420 L22: 0.3098 REMARK 3 L33: 0.6484 L12: 0.1079 REMARK 3 L13: -0.2554 L23: 0.1133 REMARK 3 S TENSOR REMARK 3 S11: -0.0486 S12: -0.1636 S13: 0.0319 REMARK 3 S21: 0.0315 S22: 0.1669 S23: 0.0235 REMARK 3 S31: 0.2424 S32: -0.0880 S33: 0.0199 REMARK 3 TLS GROUP : 63 REMARK 3 SELECTION: chain o and resid 139:214 REMARK 3 ORIGIN FOR THE GROUP (A): -77.4586 -46.5263 152.9135 REMARK 3 T TENSOR REMARK 3 T11: 1.3726 T22: 0.8866 REMARK 3 T33: 1.0913 T12: -0.2997 REMARK 3 T13: 0.1628 T23: 0.2539 REMARK 3 L TENSOR REMARK 3 L11: 2.4142 L22: 2.1540 REMARK 3 L33: 4.3684 L12: -0.0016 REMARK 3 L13: 1.2783 L23: 0.3394 REMARK 3 S TENSOR REMARK 3 S11: 0.2014 S12: 0.1970 S13: -0.8409 REMARK 3 S21: -0.4142 S22: 0.2552 S23: -0.2871 REMARK 3 S31: 0.0055 S32: -0.1707 S33: -0.4560 REMARK 3 TLS GROUP : 64 REMARK 3 SELECTION: chain p and resid 109:213 REMARK 3 ORIGIN FOR THE GROUP (A): -69.0510 -59.8951 152.3411 REMARK 3 T TENSOR REMARK 3 T11: 1.4122 T22: 0.8978 REMARK 3 T33: 1.4399 T12: 0.2133 REMARK 3 T13: 0.6445 T23: 0.5274 REMARK 3 L TENSOR REMARK 3 L11: 1.6573 L22: 1.1574 REMARK 3 L33: 0.4927 L12: 0.2973 REMARK 3 L13: 0.9036 L23: 0.1692 REMARK 3 S TENSOR REMARK 3 S11: -0.3904 S12: -0.1247 S13: -0.4485 REMARK 3 S21: 0.1464 S22: 0.0554 S23: 0.0093 REMARK 3 S31: -0.1751 S32: 0.0271 S33: 0.2224 REMARK 3 TLS GROUP : 65 REMARK 3 SELECTION: chain q and resid 139:214 REMARK 3 ORIGIN FOR THE GROUP (A): -19.0782 -31.3031 179.7369 REMARK 3 T TENSOR REMARK 3 T11: 0.5607 T22: 0.8017 REMARK 3 T33: 0.7726 T12: 0.1767 REMARK 3 T13: 0.3923 T23: 0.1656 REMARK 3 L TENSOR REMARK 3 L11: 3.8115 L22: 0.8369 REMARK 3 L33: 0.5872 L12: 0.6327 REMARK 3 L13: -0.0193 L23: 0.1066 REMARK 3 S TENSOR REMARK 3 S11: -0.1946 S12: -0.0356 S13: -0.8415 REMARK 3 S21: -0.0412 S22: 0.2227 S23: 0.1420 REMARK 3 S31: 0.1317 S32: -0.3603 S33: 0.1000 REMARK 3 TLS GROUP : 66 REMARK 3 SELECTION: chain r and resid 109:213 REMARK 3 ORIGIN FOR THE GROUP (A): -17.1762 -35.7981 194.7383 REMARK 3 T TENSOR REMARK 3 T11: 0.4110 T22: 0.9145 REMARK 3 T33: 0.8276 T12: 0.1018 REMARK 3 T13: 0.2330 T23: 0.4049 REMARK 3 L TENSOR REMARK 3 L11: 1.7910 L22: 0.8245 REMARK 3 L33: 1.2375 L12: -0.3129 REMARK 3 L13: -0.6573 L23: 0.3678 REMARK 3 S TENSOR REMARK 3 S11: -0.0734 S12: -0.2248 S13: -0.1804 REMARK 3 S21: -0.2593 S22: 0.0415 S23: -0.4890 REMARK 3 S31: -0.0504 S32: 0.0638 S33: -0.2156 REMARK 3 TLS GROUP : 67 REMARK 3 SELECTION: chain s and resid 139:214 REMARK 3 ORIGIN FOR THE GROUP (A): -10.4561 46.7812 134.3608 REMARK 3 T TENSOR REMARK 3 T11: 1.0497 T22: 0.9402 REMARK 3 T33: 0.8839 T12: 0.2797 REMARK 3 T13: 0.1665 T23: 0.2046 REMARK 3 L TENSOR REMARK 3 L11: 2.1704 L22: 0.6411 REMARK 3 L33: 8.6228 L12: 0.3013 REMARK 3 L13: -1.3093 L23: 0.6412 REMARK 3 S TENSOR REMARK 3 S11: -0.1058 S12: 0.4598 S13: 0.7045 REMARK 3 S21: -0.2017 S22: -0.0135 S23: 0.0666 REMARK 3 S31: 0.2124 S32: -0.3342 S33: 0.0399 REMARK 3 TLS GROUP : 68 REMARK 3 SELECTION: chain t and resid 109:213 REMARK 3 ORIGIN FOR THE GROUP (A): -2.6770 60.4489 135.1811 REMARK 3 T TENSOR REMARK 3 T11: 0.7897 T22: 0.9075 REMARK 3 T33: 0.8825 T12: 0.0823 REMARK 3 T13: -0.0849 T23: 0.2376 REMARK 3 L TENSOR REMARK 3 L11: 3.4245 L22: 2.1859 REMARK 3 L33: 1.4180 L12: -0.0945 REMARK 3 L13: -0.9210 L23: 0.0395 REMARK 3 S TENSOR REMARK 3 S11: -0.0135 S12: 0.0157 S13: 0.4747 REMARK 3 S21: 0.1463 S22: 0.1974 S23: 1.0149 REMARK 3 S31: 0.2648 S32: -0.2685 S33: -0.3579 REMARK 3 TLS GROUP : 69 REMARK 3 SELECTION: chain u and resid 139:214 REMARK 3 ORIGIN FOR THE GROUP (A): 52.3755 32.2331 107.5342 REMARK 3 T TENSOR REMARK 3 T11: 0.3611 T22: 0.8526 REMARK 3 T33: 0.8301 T12: -0.2070 REMARK 3 T13: -0.3427 T23: 0.2112 REMARK 3 L TENSOR REMARK 3 L11: 3.0355 L22: 0.3627 REMARK 3 L33: 0.9645 L12: -0.0736 REMARK 3 L13: 0.6236 L23: 0.2322 REMARK 3 S TENSOR REMARK 3 S11: -0.1853 S12: 0.0770 S13: 0.5459 REMARK 3 S21: -0.0291 S22: 0.1684 S23: 0.0062 REMARK 3 S31: -0.2526 S32: -0.3382 S33: 0.0828 REMARK 3 TLS GROUP : 70 REMARK 3 SELECTION: chain v and resid 109:213 REMARK 3 ORIGIN FOR THE GROUP (A): 55.0676 36.8369 92.6885 REMARK 3 T TENSOR REMARK 3 T11: 0.6918 T22: 0.6685 REMARK 3 T33: 0.9739 T12: -0.0701 REMARK 3 T13: -0.1308 T23: 0.4257 REMARK 3 L TENSOR REMARK 3 L11: 0.6079 L22: 0.9965 REMARK 3 L33: 0.6856 L12: -0.1156 REMARK 3 L13: -0.0795 L23: 0.0991 REMARK 3 S TENSOR REMARK 3 S11: -0.4961 S12: -0.0966 S13: 0.2827 REMARK 3 S21: 0.6401 S22: -0.1927 S23: -0.5394 REMARK 3 S31: -0.0348 S32: 0.4290 S33: 0.2977 REMARK 3 TLS GROUP : 71 REMARK 3 SELECTION: chain w and resid 139:214 REMARK 3 ORIGIN FOR THE GROUP (A): -2.8417 14.0237 75.5429 REMARK 3 T TENSOR REMARK 3 T11: 0.6340 T22: 1.0709 REMARK 3 T33: 0.5043 T12: -0.0492 REMARK 3 T13: -0.0113 T23: 0.2762 REMARK 3 L TENSOR REMARK 3 L11: 2.7228 L22: 1.8453 REMARK 3 L33: 1.4131 L12: 0.2393 REMARK 3 L13: 1.3879 L23: 1.0397 REMARK 3 S TENSOR REMARK 3 S11: -0.2969 S12: 0.2619 S13: 0.4086 REMARK 3 S21: -0.1319 S22: -0.0824 S23: -0.1617 REMARK 3 S31: -0.5028 S32: 0.1057 S33: 0.3001 REMARK 3 TLS GROUP : 72 REMARK 3 SELECTION: chain x and resid 109:213 REMARK 3 ORIGIN FOR THE GROUP (A): -13.4873 25.2130 72.2894 REMARK 3 T TENSOR REMARK 3 T11: 0.4676 T22: 0.6726 REMARK 3 T33: 0.4250 T12: 0.0409 REMARK 3 T13: -0.0318 T23: 0.1150 REMARK 3 L TENSOR REMARK 3 L11: 0.4360 L22: 0.4245 REMARK 3 L33: 0.5434 L12: -0.1498 REMARK 3 L13: -0.0252 L23: 0.0597 REMARK 3 S TENSOR REMARK 3 S11: 0.0261 S12: 0.6096 S13: 0.1831 REMARK 3 S21: -0.2022 S22: 0.0308 S23: 0.2516 REMARK 3 S31: 0.3098 S32: -0.1413 S33: -0.0441 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 4FQR COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 27-JUN-12. REMARK 100 THE RCSB ID CODE IS RCSB073237. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 25-OCT-05 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 7.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 23-ID-B REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 1.033 REMARK 200 MONOCHROMATOR : DOUBLE CRYSTAL SI(111) REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : MARMOSAIC 300 MM CCD REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : XPREP REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 89665 REMARK 200 RESOLUTION RANGE HIGH (A) : 4.100 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : -3.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 78.7 REMARK 200 DATA REDUNDANCY : 1.500 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.16000 REMARK 200 FOR THE DATA SET : 5.3000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 4.10 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 4.20 REMARK 200 COMPLETENESS FOR SHELL (%) : 53.4 REMARK 200 DATA REDUNDANCY IN SHELL : 0.90 REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : 0.34000 REMARK 200 FOR SHELL : 1.900 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: PHASER REMARK 200 STARTING MODEL: PDB ENTRIES 4FNK AND 4FNL REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 61.37 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.18 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 28% W/V PEG400, 200 MM CALCIUM REMARK 280 CHLORIDE, 100 MM HEPES, PH 7.5, VAPOR DIFFUSION, SITTING DROP, REMARK 280 TEMPERATURE 277K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 REMARK 290 WHERE NNN -> OPERATOR NUMBER REMARK 290 MMM -> TRANSLATION VECTOR REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY TRANSFORMATIONS REMARK 290 THE FOLLOWING TRANSFORMATIONS OPERATE ON THE ATOM/HETATM REMARK 290 RECORDS IN THIS ENTRY TO PRODUCE CRYSTALLOGRAPHICALLY REMARK 290 RELATED MOLECULES. REMARK 290 SMTRY1 1 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 1 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY3 1 0.000000 0.000000 1.000000 0.00000 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1, 2, 3, 4 REMARK 300 SEE REMARK 350 FOR THE AUTHOR PROVIDED AND/OR PROGRAM REMARK 300 GENERATED ASSEMBLY INFORMATION FOR THE STRUCTURE IN REMARK 300 THIS ENTRY. THE REMARK MAY ALSO PROVIDE INFORMATION ON REMARK 300 BURIED SURFACE AREA. REMARK 350 REMARK 350 COORDINATES FOR A COMPLETE MULTIMER REPRESENTING THE KNOWN REMARK 350 BIOLOGICALLY SIGNIFICANT OLIGOMERIZATION STATE OF THE REMARK 350 MOLECULE CAN BE GENERATED BY APPLYING BIOMT TRANSFORMATIONS REMARK 350 GIVEN BELOW. BOTH NON-CRYSTALLOGRAPHIC AND REMARK 350 CRYSTALLOGRAPHIC OPERATIONS ARE GIVEN. REMARK 350 REMARK 350 BIOMOLECULE: 1 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DODECAMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C, D, E, F, a, b, c, REMARK 350 AND CHAINS: d, e, f REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 2 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DODECAMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: G, H, I, J, K, L, g, h, i, REMARK 350 AND CHAINS: j, k, l REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 3 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DODECAMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: M, N, O, P, Q, R, m, n, o, REMARK 350 AND CHAINS: p, q, r REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 350 REMARK 350 BIOMOLECULE: 4 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DODECAMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: S, T, U, V, W, X, s, t, u, REMARK 350 AND CHAINS: v, w, x REMARK 350 BIOMT1 1 1.000000 0.000000 0.000000 0.00000 REMARK 350 BIOMT2 1 0.000000 1.000000 0.000000 0.00000 REMARK 350 BIOMT3 1 0.000000 0.000000 1.000000 0.00000 REMARK 465 REMARK 465 MISSING RESIDUES REMARK 465 THE FOLLOWING RESIDUES WERE NOT LOCATED IN THE REMARK 465 EXPERIMENT. (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 465 IDENTIFIER; SSSEQ=SEQUENCE NUMBER; I=INSERTION CODE.) REMARK 465 REMARK 465 M RES C SSSEQI REMARK 465 ALA A 7 REMARK 465 ASP A 8 REMARK 465 GLN A 327 REMARK 465 THR A 328 REMARK 465 ARG A 329 REMARK 465 ILE B 173 REMARK 465 LYS B 174 REMARK 465 ALA C 7 REMARK 465 ASP C 8 REMARK 465 GLN C 327 REMARK 465 THR C 328 REMARK 465 ARG C 329 REMARK 465 ILE D 173 REMARK 465 LYS D 174 REMARK 465 ALA E 7 REMARK 465 ASP E 8 REMARK 465 GLN E 327 REMARK 465 THR E 328 REMARK 465 ARG E 329 REMARK 465 ILE F 173 REMARK 465 LYS F 174 REMARK 465 ALA G 7 REMARK 465 ASP G 8 REMARK 465 GLN G 327 REMARK 465 THR G 328 REMARK 465 ARG G 329 REMARK 465 ILE H 173 REMARK 465 LYS H 174 REMARK 465 ALA I 7 REMARK 465 ASP I 8 REMARK 465 GLN I 327 REMARK 465 THR I 328 REMARK 465 ARG I 329 REMARK 465 ILE J 173 REMARK 465 LYS J 174 REMARK 465 ALA K 7 REMARK 465 ASP K 8 REMARK 465 GLN K 327 REMARK 465 THR K 328 REMARK 465 ARG K 329 REMARK 465 ILE L 173 REMARK 465 LYS L 174 REMARK 465 ALA M 7 REMARK 465 ASP M 8 REMARK 465 GLN M 327 REMARK 465 THR M 328 REMARK 465 ARG M 329 REMARK 465 ILE N 173 REMARK 465 LYS N 174 REMARK 465 ALA O 7 REMARK 465 ASP O 8 REMARK 465 GLN O 327 REMARK 465 THR O 328 REMARK 465 ARG O 329 REMARK 465 ILE P 173 REMARK 465 LYS P 174 REMARK 465 ALA Q 7 REMARK 465 ASP Q 8 REMARK 465 GLN Q 327 REMARK 465 THR Q 328 REMARK 465 ARG Q 329 REMARK 465 ILE R 173 REMARK 465 LYS R 174 REMARK 465 ALA S 7 REMARK 465 ASP S 8 REMARK 465 GLN S 327 REMARK 465 THR S 328 REMARK 465 ARG S 329 REMARK 465 ILE T 173 REMARK 465 LYS T 174 REMARK 465 ALA U 7 REMARK 465 ASP U 8 REMARK 465 GLN U 327 REMARK 465 THR U 328 REMARK 465 ARG U 329 REMARK 465 ILE V 173 REMARK 465 LYS V 174 REMARK 465 ALA W 7 REMARK 465 ASP W 8 REMARK 465 GLN W 327 REMARK 465 THR W 328 REMARK 465 ARG W 329 REMARK 465 ILE X 173 REMARK 465 LYS X 174 REMARK 465 SER a 215 REMARK 465 CYS a 216 REMARK 465 CYS b 214 REMARK 465 SER c 215 REMARK 465 CYS c 216 REMARK 465 CYS d 214 REMARK 465 SER e 215 REMARK 465 CYS e 216 REMARK 465 CYS f 214 REMARK 465 SER g 215 REMARK 465 CYS g 216 REMARK 465 CYS h 214 REMARK 465 SER i 215 REMARK 465 CYS i 216 REMARK 465 CYS j 214 REMARK 465 SER k 215 REMARK 465 CYS k 216 REMARK 465 CYS l 214 REMARK 465 SER m 215 REMARK 465 CYS m 216 REMARK 465 CYS n 214 REMARK 465 SER o 215 REMARK 465 CYS o 216 REMARK 465 CYS p 214 REMARK 465 SER q 215 REMARK 465 CYS q 216 REMARK 465 CYS r 214 REMARK 465 SER s 215 REMARK 465 CYS s 216 REMARK 465 CYS t 214 REMARK 465 SER u 215 REMARK 465 CYS u 216 REMARK 465 CYS v 214 REMARK 465 SER w 215 REMARK 465 CYS w 216 REMARK 465 CYS x 214 REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS IN SAME ASYMMETRIC UNIT REMARK 500 REMARK 500 THE FOLLOWING ATOMS ARE IN CLOSE CONTACT. REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI DISTANCE REMARK 500 OH TYR I 98 O ALA i 100D 1.91 REMARK 500 ND2 ASN U 173 O GLU e 64 1.93 REMARK 500 NZ LYS v 39 OG SER v 168 2.01 REMARK 500 OG1 THR O 131 NH2 ARG o 100H 2.06 REMARK 500 OG SER o 97 OD2 ASP o 100N 2.06 REMARK 500 OG1 THR W 131 NH2 ARG w 100H 2.07 REMARK 500 OG1 THR g 116 O PHE g 146 2.08 REMARK 500 NZ LYS l 39 OG SER l 168 2.09 REMARK 500 OD1 ASP j 50 OH TYR j 91 2.10 REMARK 500 OD1 ASP h 50 OH TYR h 91 2.10 REMARK 500 NZ LYS d 39 OG SER d 168 2.11 REMARK 500 OD1 ASP x 50 OH TYR x 91 2.12 REMARK 500 OH TYR O 98 O ALA o 100D 2.12 REMARK 500 OD1 ASP d 50 OH TYR d 91 2.13 REMARK 500 NE2 GLN o 13 O SER o 113 2.15 REMARK 500 OD1 ASP f 50 OH TYR f 91 2.17 REMARK 500 OG SER S 136 O GLY s 100E 2.17 REMARK 500 NE2 GLN i 13 O SER i 113 2.17 REMARK 500 OD1 ASP n 50 OH TYR n 91 2.17 REMARK 500 OG SER s 97 OD2 ASP s 100N 2.17 REMARK 500 OG SER M 136 O GLY m 100E 2.18 REMARK 500 OG SER k 97 OD2 ASP k 100N 2.19 REMARK 500 OG1 THR E 131 NH2 ARG e 100H 2.19 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: CLOSE CONTACTS REMARK 500 REMARK 500 THE FOLLOWING ATOMS THAT ARE RELATED BY CRYSTALLOGRAPHIC REMARK 500 SYMMETRY ARE IN CLOSE CONTACT. AN ATOM LOCATED WITHIN 0.15 REMARK 500 ANGSTROMS OF A SYMMETRY RELATED ATOM IS ASSUMED TO BE ON A REMARK 500 SPECIAL POSITION AND IS, THEREFORE, LISTED IN REMARK 375 REMARK 500 INSTEAD OF REMARK 500. ATOMS WITH NON-BLANK ALTERNATE REMARK 500 LOCATION INDICATORS ARE NOT INCLUDED IN THE CALCULATIONS. REMARK 500 REMARK 500 DISTANCE CUTOFF: REMARK 500 2.2 ANGSTROMS FOR CONTACTS NOT INVOLVING HYDROGEN ATOMS REMARK 500 1.6 ANGSTROMS FOR CONTACTS INVOLVING HYDROGEN ATOMS REMARK 500 REMARK 500 ATM1 RES C SSEQI ATM2 RES C SSEQI SSYMOP DISTANCE REMARK 500 OG SER d 202 O ARG v 108 1545 1.78 REMARK 500 OG SER h 202 O ARG n 108 1564 1.83 REMARK 500 O ARG l 108 OG SER p 202 1564 1.87 REMARK 500 ND2 ASN U 312 OE2 GLU h 187 1646 1.93 REMARK 500 NE2 GLN U 33 O SER h 127 1646 2.09 REMARK 500 ND2 ASN A 133 O SER j 26 1545 2.12 REMARK 500 OD1 ASN U 312 NZ LYS h 183 1646 2.16 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND LENGTHS REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,2(A3,1X,A1,I4,A1,1X,A4,3X),1X,F6.3) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 RES CSSEQI ATM2 DEVIATION REMARK 500 GLU E 190 CB GLU E 190 CG -0.115 REMARK 500 GLU I 190 CG GLU I 190 CD -0.166 REMARK 500 GLU W 190 CB GLU W 190 CG -0.148 REMARK 500 ALA a 100D CA ALA a 100D CB -0.149 REMARK 500 VAL d 110 CB VAL d 110 CG2 -0.128 REMARK 500 THR g 116 CB THR g 116 CG2 -0.232 REMARK 500 VAL n 110 CB VAL n 110 CG2 -0.135 REMARK 500 VAL v 110 CB VAL v 110 CG2 -0.128 REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: COVALENT BOND ANGLES REMARK 500 REMARK 500 THE STEREOCHEMICAL PARAMETERS OF THE FOLLOWING RESIDUES REMARK 500 HAVE VALUES WHICH DEVIATE FROM EXPECTED VALUES BY MORE REMARK 500 THAN 6*RMSD (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN REMARK 500 IDENTIFIER; SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT: (10X,I3,1X,A3,1X,A1,I4,A1,3(1X,A4,2X),12X,F5.1) REMARK 500 REMARK 500 EXPECTED VALUES PROTEIN: ENGH AND HUBER, 1999 REMARK 500 EXPECTED VALUES NUCLEIC ACID: CLOWNEY ET AL 1996 REMARK 500 REMARK 500 M RES CSSEQI ATM1 ATM2 ATM3 REMARK 500 PRO G 324 C - N - CA ANGL. DEV. = -10.1 DEGREES REMARK 500 GLU I 190 OE1 - CD - OE2 ANGL. DEV. = 8.6 DEGREES REMARK 500 VAL M 20 N - CA - C ANGL. DEV. = -22.9 DEGREES REMARK 500 ASP a 58 CB - CG - OD1 ANGL. DEV. = -6.0 DEGREES REMARK 500 ASP i 58 CB - CG - OD1 ANGL. DEV. = -7.6 DEGREES REMARK 500 LEU o 11 CB - CG - CD2 ANGL. DEV. = -10.3 DEGREES REMARK 500 SER p 182 CB - CA - C ANGL. DEV. = -11.7 DEGREES REMARK 500 ASP p 185 CB - CG - OD1 ANGL. DEV. = -6.7 DEGREES REMARK 500 ASP p 185 CB - CG - OD2 ANGL. DEV. = 9.1 DEGREES REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: TORSION ANGLES REMARK 500 REMARK 500 TORSION ANGLES OUTSIDE THE EXPECTED RAMACHANDRAN REGIONS: REMARK 500 (M=MODEL NUMBER; RES=RESIDUE NAME; C=CHAIN IDENTIFIER; REMARK 500 SSEQ=SEQUENCE NUMBER; I=INSERTION CODE). REMARK 500 REMARK 500 STANDARD TABLE: REMARK 500 FORMAT:(10X,I3,1X,A3,1X,A1,I4,A1,4X,F7.2,3X,F7.2) REMARK 500 REMARK 500 EXPECTED VALUES: GJ KLEYWEGT AND TA JONES (1996). PHI/PSI- REMARK 500 CHOLOGY: RAMACHANDRAN REVISITED. STRUCTURE 4, 1395 - 1400 REMARK 500 REMARK 500 M RES CSSEQI PSI PHI REMARK 500 ILE A 62 -114.98 50.98 REMARK 500 CYS A 97 -157.41 -136.63 REMARK 500 VAL A 196 -51.17 67.95 REMARK 500 ALA B 5 -66.49 -93.11 REMARK 500 LYS B 58 75.78 50.64 REMARK 500 PHE B 63 -102.63 -120.54 REMARK 500 GLN B 65 -145.48 -128.70 REMARK 500 ARG B 127 -124.44 52.07 REMARK 500 TYR B 141 32.79 -94.55 REMARK 500 ILE C 62 -114.39 51.20 REMARK 500 CYS C 97 -158.18 -136.63 REMARK 500 VAL C 196 -51.47 68.45 REMARK 500 ALA D 5 -66.99 -93.31 REMARK 500 LYS D 58 76.22 51.20 REMARK 500 PHE D 63 -102.63 -120.32 REMARK 500 GLN D 65 -145.64 -128.40 REMARK 500 ARG D 127 -123.98 51.68 REMARK 500 TYR D 141 32.70 -94.47 REMARK 500 ILE E 62 -114.27 50.89 REMARK 500 CYS E 97 -157.95 -136.37 REMARK 500 VAL E 196 -51.81 68.31 REMARK 500 ALA F 5 -66.78 -93.45 REMARK 500 LYS F 58 76.57 51.28 REMARK 500 PHE F 63 -102.71 -120.77 REMARK 500 GLN F 65 -146.24 -127.77 REMARK 500 ARG F 127 -124.26 52.14 REMARK 500 TYR F 141 32.60 -94.53 REMARK 500 ILE G 62 -114.58 50.97 REMARK 500 CYS G 97 -158.13 -136.11 REMARK 500 VAL G 196 -51.66 68.00 REMARK 500 ALA H 5 -67.03 -93.08 REMARK 500 LYS H 58 76.39 51.00 REMARK 500 PHE H 63 -102.82 -120.69 REMARK 500 GLN H 65 -145.25 -128.59 REMARK 500 ARG H 127 -123.96 52.21 REMARK 500 TYR H 141 32.31 -94.68 REMARK 500 ILE I 62 -114.70 50.45 REMARK 500 CYS I 97 -157.99 -136.49 REMARK 500 VAL I 196 -51.77 68.15 REMARK 500 ALA J 5 -66.80 -93.18 REMARK 500 LYS J 58 76.22 51.29 REMARK 500 PHE J 63 -102.89 -120.34 REMARK 500 GLN J 65 -146.22 -128.29 REMARK 500 ARG J 127 -124.14 51.85 REMARK 500 TYR J 141 32.53 -94.55 REMARK 500 ILE K 62 -114.51 50.78 REMARK 500 CYS K 97 -157.76 -136.29 REMARK 500 VAL K 196 -51.57 68.20 REMARK 500 ALA L 5 -67.16 -93.35 REMARK 500 LYS L 58 76.17 51.22 REMARK 500 REMARK 500 THIS ENTRY HAS 194 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 500 REMARK 500 GEOMETRY AND STEREOCHEMISTRY REMARK 500 SUBTOPIC: MAIN CHAIN PLANARITY REMARK 500 REMARK 500 THE FOLLOWING RESIDUES HAVE A PSEUDO PLANARITY REMARK 500 TORSION ANGLE, C(I) - CA(I) - N(I+1) - O(I), GREATER REMARK 500 10.0 DEGREES. (M=MODEL NUMBER; RES=RESIDUE NAME; REMARK 500 C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 500 I=INSERTION CODE). REMARK 500 REMARK 500 M RES CSSEQI ANGLE REMARK 500 ILE F 18 -14.48 REMARK 500 PRO k 185 -11.28 REMARK 500 PRO m 185 -10.22 REMARK 500 PRO u 185 -11.01 REMARK 500 REMARK 500 REMARK: NULL REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 601 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 602 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 603 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BMA A 604 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN A 605 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 606 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 607 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG B 201 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG C 501 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG C 502 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG C 503 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BMA C 504 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN C 505 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG C 506 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG C 507 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG D 201 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG E 601 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG E 602 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG E 603 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BMA E 604 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN E 605 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG E 606 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG E 607 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG F 201 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 501 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 502 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 503 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 504 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BMA G 505 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN G 506 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 507 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 508 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG H 201 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG I 501 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG I 502 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG I 503 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BMA I 504 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN I 505 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG I 506 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG I 507 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG J 201 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG K 601 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG K 602 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG K 603 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BMA K 604 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN K 605 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG K 606 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG K 607 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG L 201 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG M 501 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG M 502 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG M 503 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG M 504 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BMA M 505 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN M 506 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG M 507 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG M 508 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG N 201 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG O 501 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG O 502 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG O 503 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG O 504 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BMA O 505 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN O 506 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG O 507 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG O 508 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG P 201 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG Q 501 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG Q 502 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG Q 503 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG Q 504 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BMA Q 505 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN Q 506 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG Q 507 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG Q 508 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG R 201 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG S 501 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG S 502 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG S 503 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG S 504 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BMA S 505 REMARK 800 REMARK 800 SITE_IDENTIFIER: JC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN S 506 REMARK 800 REMARK 800 SITE_IDENTIFIER: JC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG S 507 REMARK 800 REMARK 800 SITE_IDENTIFIER: JC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG S 508 REMARK 800 REMARK 800 SITE_IDENTIFIER: JC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG T 201 REMARK 800 REMARK 800 SITE_IDENTIFIER: JC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG U 501 REMARK 800 REMARK 800 SITE_IDENTIFIER: JC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG U 502 REMARK 800 REMARK 800 SITE_IDENTIFIER: JC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG U 503 REMARK 800 REMARK 800 SITE_IDENTIFIER: JC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG U 504 REMARK 800 REMARK 800 SITE_IDENTIFIER: JC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BMA U 505 REMARK 800 REMARK 800 SITE_IDENTIFIER: KC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN U 506 REMARK 800 REMARK 800 SITE_IDENTIFIER: KC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG U 507 REMARK 800 REMARK 800 SITE_IDENTIFIER: KC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG U 508 REMARK 800 REMARK 800 SITE_IDENTIFIER: KC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG V 201 REMARK 800 REMARK 800 SITE_IDENTIFIER: KC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG W 601 REMARK 800 REMARK 800 SITE_IDENTIFIER: KC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG W 602 REMARK 800 REMARK 800 SITE_IDENTIFIER: KC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG W 603 REMARK 800 REMARK 800 SITE_IDENTIFIER: KC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BMA W 604 REMARK 800 REMARK 800 SITE_IDENTIFIER: KC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN W 605 REMARK 800 REMARK 800 SITE_IDENTIFIER: LC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG W 606 REMARK 800 REMARK 800 SITE_IDENTIFIER: LC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG W 607 REMARK 800 REMARK 800 SITE_IDENTIFIER: LC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG X 201 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 4FNK RELATED DB: PDB REMARK 900 RELATED ID: 4FNL RELATED DB: PDB REMARK 900 RELATED ID: 4FP8 RELATED DB: PDB REMARK 900 RELATED ID: EMD-2138 RELATED DB: EMDB REMARK 900 RELATED ID: EMD-2139 RELATED DB: EMDB REMARK 900 RELATED ID: EMD-2140 RELATED DB: EMDB REMARK 999 REMARK 999 SEQUENCE REMARK 999 HEMAGGLUTININ HA2 RESIDUE GLY 468 IS CORRECT (ALSO PRESENT IN PDB REMARK 999 ENTRIES 3SDY AND 4FNK).