REMARK 2 REMARK 2 RESOLUTION. 2.68 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: 1.5_2) 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) : 2.68 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 49.73 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.340 REMARK 3 COMPLETENESS FOR RANGE (%) : 94.8 REMARK 3 NUMBER OF REFLECTIONS : 97150 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.200 REMARK 3 R VALUE (WORKING SET) : 0.197 REMARK 3 FREE R VALUE : 0.256 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.010 REMARK 3 FREE R VALUE TEST SET COUNT : 4867 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 49.7412 - 8.3239 0.98 3825 214 0.2082 0.2226 REMARK 3 2 8.3239 - 6.6118 0.99 3817 213 0.1715 0.2409 REMARK 3 3 6.6118 - 5.7775 1.00 3785 227 0.1609 0.2336 REMARK 3 4 5.7775 - 5.2499 1.00 3830 187 0.1464 0.2113 REMARK 3 5 5.2499 - 4.8739 1.00 3765 206 0.1310 0.2140 REMARK 3 6 4.8739 - 4.5868 1.00 3773 221 0.1372 0.2053 REMARK 3 7 4.5868 - 4.3572 1.00 3799 186 0.1435 0.2037 REMARK 3 8 4.3572 - 4.1676 1.00 3793 190 0.1453 0.2162 REMARK 3 9 4.1676 - 4.0073 1.00 3750 206 0.1606 0.2450 REMARK 3 10 4.0073 - 3.8690 1.00 3744 228 0.1693 0.2492 REMARK 3 11 3.8690 - 3.7481 1.00 3745 211 0.1817 0.2312 REMARK 3 12 3.7481 - 3.6410 1.00 3795 194 0.1896 0.2617 REMARK 3 13 3.6410 - 3.5452 1.00 3786 173 0.1941 0.2751 REMARK 3 14 3.5452 - 3.4587 0.99 3776 184 0.2113 0.2560 REMARK 3 15 3.4587 - 3.3801 0.99 3745 189 0.2245 0.2961 REMARK 3 16 3.3801 - 3.3082 0.99 3755 195 0.2385 0.3194 REMARK 3 17 3.3082 - 3.2420 0.98 3714 175 0.2601 0.3175 REMARK 3 18 3.2420 - 3.1809 0.98 3642 197 0.2704 0.3367 REMARK 3 19 3.1809 - 3.1241 0.95 3579 184 0.2827 0.3684 REMARK 3 20 3.1241 - 3.0711 0.92 3422 207 0.2868 0.3572 REMARK 3 21 3.0711 - 3.0216 0.85 3246 171 0.2988 0.3464 REMARK 3 22 3.0216 - 2.9751 0.78 2937 159 0.3049 0.3733 REMARK 3 23 2.9751 - 2.9313 0.72 2655 157 0.3244 0.3673 REMARK 3 24 2.9313 - 2.8901 0.62 2367 98 0.3397 0.4131 REMARK 3 25 2.8901 - 2.8510 0.52 1957 96 0.3315 0.3776 REMARK 3 26 2.8510 - 2.8140 0.41 1551 66 0.3606 0.4184 REMARK 3 27 2.8140 - 2.7788 0.30 1127 63 0.3438 0.4475 REMARK 3 28 2.7788 - 2.7453 0.21 803 40 0.3578 0.4039 REMARK 3 29 2.7453 - 2.7134 0.14 530 19 0.3339 0.2510 REMARK 3 30 2.7134 - 2.6800 0.07 270 11 0.3116 0.3373 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.11 REMARK 3 SHRINKAGE RADIUS : 0.90 REMARK 3 K_SOL : 0.30 REMARK 3 B_SOL : 67.59 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.360 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : NULL REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : 57.30 REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 2.98100 REMARK 3 B22 (A**2) : 2.21450 REMARK 3 B33 (A**2) : -5.19540 REMARK 3 B12 (A**2) : -0.00000 REMARK 3 B13 (A**2) : 5.77750 REMARK 3 B23 (A**2) : 0.00000 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 : 0.002 25953 REMARK 3 ANGLE : 0.534 35243 REMARK 3 CHIRALITY : 0.034 4058 REMARK 3 PLANARITY : 0.003 4423 REMARK 3 DIHEDRAL : 14.653 9716 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 24 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: CHAIN G AND (RESID 44:253 OR RESID 476:492) REMARK 3 ORIGIN FOR THE GROUP (A): -31.0193 51.4471 -96.6077 REMARK 3 T TENSOR REMARK 3 T11: 1.0422 T22: -0.1296 REMARK 3 T33: 0.8230 T12: -0.0208 REMARK 3 T13: 0.1817 T23: 0.0800 REMARK 3 L TENSOR REMARK 3 L11: 3.0857 L22: 2.8459 REMARK 3 L33: 3.0046 L12: 0.7872 REMARK 3 L13: -1.1080 L23: -1.2051 REMARK 3 S TENSOR REMARK 3 S11: 0.0861 S12: -0.1116 S13: 0.5872 REMARK 3 S21: 0.1304 S22: -0.1021 S23: -0.5005 REMARK 3 S31: -0.3045 S32: 0.0621 S33: -0.1525 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: CHAIN G AND RESID 254:475 REMARK 3 ORIGIN FOR THE GROUP (A): -34.5539 29.5912-103.2689 REMARK 3 T TENSOR REMARK 3 T11: 1.1008 T22: 0.1750 REMARK 3 T33: 0.6070 T12: -0.0139 REMARK 3 T13: 0.3446 T23: -0.0235 REMARK 3 L TENSOR REMARK 3 L11: 3.4581 L22: 2.6738 REMARK 3 L33: 1.6460 L12: -1.0457 REMARK 3 L13: -1.1803 L23: -0.6780 REMARK 3 S TENSOR REMARK 3 S11: 0.0893 S12: 0.3448 S13: -0.1311 REMARK 3 S21: -0.5961 S22: 0.0090 S23: -0.2485 REMARK 3 S31: 0.0833 S32: -0.3407 S33: 0.0000 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: CHAIN H AND RESID 1:121 REMARK 3 ORIGIN FOR THE GROUP (A): -37.1326 19.4353 -76.2948 REMARK 3 T TENSOR REMARK 3 T11: 0.6952 T22: 0.2719 REMARK 3 T33: 0.6210 T12: -0.0420 REMARK 3 T13: 0.0518 T23: 0.0429 REMARK 3 L TENSOR REMARK 3 L11: 0.8019 L22: 1.5489 REMARK 3 L33: 2.0410 L12: -0.6043 REMARK 3 L13: -0.9999 L23: -1.8359 REMARK 3 S TENSOR REMARK 3 S11: 0.1282 S12: -0.2490 S13: 0.2211 REMARK 3 S21: 0.0816 S22: 0.2226 S23: 0.0268 REMARK 3 S31: 0.0719 S32: -0.0171 S33: -0.0000 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: CHAIN H AND RESID 122:224 REMARK 3 ORIGIN FOR THE GROUP (A): -24.1239 -14.6427 -56.7231 REMARK 3 T TENSOR REMARK 3 T11: 0.5321 T22: 0.6192 REMARK 3 T33: 0.5630 T12: -0.1313 REMARK 3 T13: -0.0810 T23: 0.3203 REMARK 3 L TENSOR REMARK 3 L11: 0.3035 L22: 2.1680 REMARK 3 L33: 1.7200 L12: -0.7547 REMARK 3 L13: -0.0046 L23: 0.8969 REMARK 3 S TENSOR REMARK 3 S11: 0.0872 S12: 0.0437 S13: -0.4516 REMARK 3 S21: -0.2369 S22: 0.1648 S23: -0.2045 REMARK 3 S31: 0.0346 S32: 0.1505 S33: -0.0000 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: CHAIN L AND RESID 1:103 REMARK 3 ORIGIN FOR THE GROUP (A): -17.2564 22.4751 -66.0029 REMARK 3 T TENSOR REMARK 3 T11: 0.7077 T22: 0.6161 REMARK 3 T33: 1.0884 T12: -0.0973 REMARK 3 T13: -0.1252 T23: 0.1722 REMARK 3 L TENSOR REMARK 3 L11: 0.9312 L22: 0.5201 REMARK 3 L33: 1.0945 L12: -0.6653 REMARK 3 L13: 0.9289 L23: -0.8445 REMARK 3 S TENSOR REMARK 3 S11: 0.4163 S12: -0.4287 S13: 0.1993 REMARK 3 S21: 0.4495 S22: -0.5212 S23: -1.1645 REMARK 3 S31: -0.1356 S32: 0.5057 S33: -0.0001 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: CHAIN L AND RESID 104:208 REMARK 3 ORIGIN FOR THE GROUP (A): -11.0507 -6.9020 -61.4243 REMARK 3 T TENSOR REMARK 3 T11: 0.6119 T22: 0.7973 REMARK 3 T33: 0.9515 T12: -0.2561 REMARK 3 T13: 0.1759 T23: 0.1614 REMARK 3 L TENSOR REMARK 3 L11: 3.0572 L22: 2.3241 REMARK 3 L33: 1.9591 L12: -1.6046 REMARK 3 L13: 2.4093 L23: -1.8958 REMARK 3 S TENSOR REMARK 3 S11: -0.1255 S12: 0.8400 S13: -0.0283 REMARK 3 S21: -0.3489 S22: -0.1370 S23: -1.0078 REMARK 3 S31: -0.5749 S32: 1.0774 S33: 0.0001 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: CHAIN A AND (RESID 44:253 OR RESID 476:492) REMARK 3 ORIGIN FOR THE GROUP (A): -48.8258 66.4734 -42.3619 REMARK 3 T TENSOR REMARK 3 T11: 0.3793 T22: 0.4882 REMARK 3 T33: 0.3888 T12: 0.0508 REMARK 3 T13: -0.1233 T23: 0.0982 REMARK 3 L TENSOR REMARK 3 L11: 1.4561 L22: 1.6957 REMARK 3 L33: 2.5170 L12: 0.1599 REMARK 3 L13: 0.3721 L23: -0.9841 REMARK 3 S TENSOR REMARK 3 S11: -0.1317 S12: -0.0255 S13: 0.1788 REMARK 3 S21: -0.0136 S22: 0.4097 S23: 0.2637 REMARK 3 S31: -0.5838 S32: -0.6111 S33: 0.0000 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: CHAIN A AND RESID 254:475 REMARK 3 ORIGIN FOR THE GROUP (A): -41.1845 44.5264 -43.7233 REMARK 3 T TENSOR REMARK 3 T11: 0.5364 T22: 0.4720 REMARK 3 T33: 0.5483 T12: -0.0903 REMARK 3 T13: -0.1919 T23: 0.0581 REMARK 3 L TENSOR REMARK 3 L11: 2.9856 L22: 1.4378 REMARK 3 L33: 3.0405 L12: 0.0822 REMARK 3 L13: -1.2139 L23: 0.6498 REMARK 3 S TENSOR REMARK 3 S11: 0.1290 S12: 0.0582 S13: -0.3588 REMARK 3 S21: -0.3058 S22: -0.0165 S23: 0.0945 REMARK 3 S31: 0.3074 S32: -0.3201 S33: -0.0000 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: CHAIN B AND RESID 1:121 REMARK 3 ORIGIN FOR THE GROUP (A): -17.5211 49.3102 -27.4529 REMARK 3 T TENSOR REMARK 3 T11: 0.3786 T22: 0.5617 REMARK 3 T33: 0.6365 T12: 0.0184 REMARK 3 T13: -0.0648 T23: 0.1487 REMARK 3 L TENSOR REMARK 3 L11: 2.5718 L22: 0.8275 REMARK 3 L33: 1.6716 L12: -0.8417 REMARK 3 L13: 1.1809 L23: -0.9924 REMARK 3 S TENSOR REMARK 3 S11: 0.0315 S12: -0.6999 S13: -0.5456 REMARK 3 S21: 0.0498 S22: 0.4934 S23: 0.0583 REMARK 3 S31: -0.1362 S32: -0.2202 S33: -0.0001 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: CHAIN B AND RESID 122:224 REMARK 3 ORIGIN FOR THE GROUP (A): 21.7119 37.1324 -29.3911 REMARK 3 T TENSOR REMARK 3 T11: 0.8351 T22: 0.9849 REMARK 3 T33: 0.8969 T12: 0.2648 REMARK 3 T13: -0.1166 T23: 0.0386 REMARK 3 L TENSOR REMARK 3 L11: 0.0189 L22: 1.1722 REMARK 3 L33: 1.0721 L12: 0.1935 REMARK 3 L13: 0.2324 L23: 1.2152 REMARK 3 S TENSOR REMARK 3 S11: -0.5089 S12: -0.3435 S13: 0.0453 REMARK 3 S21: 0.3719 S22: 0.1864 S23: -0.1407 REMARK 3 S31: 0.5604 S32: -0.3635 S33: -0.0000 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: CHAIN C AND RESID 1:103 REMARK 3 ORIGIN FOR THE GROUP (A): -4.4464 63.5072 -38.7127 REMARK 3 T TENSOR REMARK 3 T11: 0.3899 T22: 0.6480 REMARK 3 T33: 0.7359 T12: -0.0306 REMARK 3 T13: -0.1306 T23: 0.0391 REMARK 3 L TENSOR REMARK 3 L11: 3.0179 L22: 2.0594 REMARK 3 L33: 1.3177 L12: 0.4642 REMARK 3 L13: -1.4251 L23: -0.0680 REMARK 3 S TENSOR REMARK 3 S11: 0.1443 S12: 0.5594 S13: 0.2799 REMARK 3 S21: -0.0453 S22: -0.0777 S23: -0.8662 REMARK 3 S31: -0.3707 S32: 0.1337 S33: -0.0000 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: CHAIN C AND RESID 104:208 REMARK 3 ORIGIN FOR THE GROUP (A): 19.4222 46.0887 -42.2084 REMARK 3 T TENSOR REMARK 3 T11: 0.8377 T22: 1.0014 REMARK 3 T33: 0.7898 T12: 0.2487 REMARK 3 T13: 0.0291 T23: 0.0181 REMARK 3 L TENSOR REMARK 3 L11: 2.5281 L22: 0.5520 REMARK 3 L33: 1.3164 L12: -1.1489 REMARK 3 L13: 0.2162 L23: -0.3776 REMARK 3 S TENSOR REMARK 3 S11: 0.1768 S12: 0.7813 S13: 0.6497 REMARK 3 S21: -0.5948 S22: -0.4449 S23: -0.5740 REMARK 3 S31: 0.6409 S32: 0.6200 S33: -0.0001 REMARK 3 TLS GROUP : 13 REMARK 3 SELECTION: CHAIN D AND (RESID 44:253 OR RESID 476:492) REMARK 3 ORIGIN FOR THE GROUP (A): -67.4808 6.0249 -44.3832 REMARK 3 T TENSOR REMARK 3 T11: 0.9035 T22: 0.7838 REMARK 3 T33: 0.5029 T12: 0.1961 REMARK 3 T13: 0.1037 T23: 0.1943 REMARK 3 L TENSOR REMARK 3 L11: 1.3602 L22: 1.8912 REMARK 3 L33: 2.3729 L12: 1.3743 REMARK 3 L13: -0.0584 L23: -1.2408 REMARK 3 S TENSOR REMARK 3 S11: 0.1430 S12: -0.5471 S13: 0.2305 REMARK 3 S21: 0.4930 S22: 0.1363 S23: 0.3668 REMARK 3 S31: -0.4447 S32: -0.0501 S33: -0.0000 REMARK 3 TLS GROUP : 14 REMARK 3 SELECTION: CHAIN D AND RESID 254:475 REMARK 3 ORIGIN FOR THE GROUP (A): -70.4220 -0.1361 -66.6403 REMARK 3 T TENSOR REMARK 3 T11: 0.7374 T22: 0.6201 REMARK 3 T33: 0.4609 T12: -0.0593 REMARK 3 T13: -0.0283 T23: 0.2192 REMARK 3 L TENSOR REMARK 3 L11: 2.4144 L22: 2.3944 REMARK 3 L33: 1.2789 L12: 0.3185 REMARK 3 L13: 0.1522 L23: -0.9553 REMARK 3 S TENSOR REMARK 3 S11: 0.0074 S12: 0.0749 S13: -0.1707 REMARK 3 S21: -0.2882 S22: 0.2739 S23: 0.2311 REMARK 3 S31: 0.2929 S32: -0.2480 S33: 0.0000 REMARK 3 TLS GROUP : 15 REMARK 3 SELECTION: CHAIN E AND RESID 1:121 REMARK 3 ORIGIN FOR THE GROUP (A): -64.5959 26.2924 -77.1733 REMARK 3 T TENSOR REMARK 3 T11: 0.5782 T22: 0.3769 REMARK 3 T33: 0.2482 T12: 0.2039 REMARK 3 T13: 0.1597 T23: 0.1516 REMARK 3 L TENSOR REMARK 3 L11: 2.9003 L22: 4.9863 REMARK 3 L33: 1.9333 L12: -0.6019 REMARK 3 L13: -0.5473 L23: -2.6719 REMARK 3 S TENSOR REMARK 3 S11: -0.2604 S12: -0.3354 S13: 0.1420 REMARK 3 S21: -0.2916 S22: 0.1956 S23: 0.4260 REMARK 3 S31: -0.1943 S32: 0.0294 S33: -0.0005 REMARK 3 TLS GROUP : 16 REMARK 3 SELECTION: CHAIN E AND RESID 122:224 REMARK 3 ORIGIN FOR THE GROUP (A): -83.3613 48.7572-107.0718 REMARK 3 T TENSOR REMARK 3 T11: 1.7795 T22: 2.1411 REMARK 3 T33: 1.3968 T12: 0.3785 REMARK 3 T13: -0.2979 T23: 0.5810 REMARK 3 L TENSOR REMARK 3 L11: -0.0242 L22: 1.0422 REMARK 3 L33: 0.2773 L12: 0.1174 REMARK 3 L13: 0.0938 L23: 0.6423 REMARK 3 S TENSOR REMARK 3 S11: 1.1007 S12: 0.3978 S13: -0.1933 REMARK 3 S21: -0.9388 S22: -0.2987 S23: 0.8281 REMARK 3 S31: 0.2899 S32: 0.1348 S33: 0.0000 REMARK 3 TLS GROUP : 17 REMARK 3 SELECTION: CHAIN F AND RESID 1:103 REMARK 3 ORIGIN FOR THE GROUP (A): -80.3804 40.5358 -69.7038 REMARK 3 T TENSOR REMARK 3 T11: 1.0459 T22: 1.0289 REMARK 3 T33: 1.1922 T12: 0.5175 REMARK 3 T13: 0.3647 T23: 0.3414 REMARK 3 L TENSOR REMARK 3 L11: 1.5097 L22: 2.3263 REMARK 3 L33: 0.8427 L12: -0.6519 REMARK 3 L13: 0.8804 L23: 0.5853 REMARK 3 S TENSOR REMARK 3 S11: 0.0709 S12: -0.7505 S13: 0.1833 REMARK 3 S21: 0.2191 S22: 0.3581 S23: 1.5148 REMARK 3 S31: -0.8738 S32: -0.7067 S33: 0.0000 REMARK 3 TLS GROUP : 18 REMARK 3 SELECTION: CHAIN F AND RESID 104:208 REMARK 3 ORIGIN FOR THE GROUP (A): -93.1642 46.3386 -94.7239 REMARK 3 T TENSOR REMARK 3 T11: 1.0940 T22: 1.9785 REMARK 3 T33: 1.1698 T12: 0.2939 REMARK 3 T13: -0.2306 T23: 0.2024 REMARK 3 L TENSOR REMARK 3 L11: 0.6052 L22: 0.0783 REMARK 3 L33: 0.1717 L12: -0.3461 REMARK 3 L13: 0.5623 L23: -0.0909 REMARK 3 S TENSOR REMARK 3 S11: 0.0032 S12: 0.6290 S13: 0.2164 REMARK 3 S21: 0.0118 S22: 0.2942 S23: 0.0164 REMARK 3 S31: -1.0749 S32: -1.0040 S33: 0.0000 REMARK 3 TLS GROUP : 19 REMARK 3 SELECTION: CHAIN I AND (RESID 44:253 OR RESID 476:492) REMARK 3 ORIGIN FOR THE GROUP (A): -0.1196 43.5778 14.9745 REMARK 3 T TENSOR REMARK 3 T11: 0.2590 T22: 1.2479 REMARK 3 T33: 0.7139 T12: -0.1685 REMARK 3 T13: -0.1934 T23: 0.2349 REMARK 3 L TENSOR REMARK 3 L11: 2.9328 L22: 2.3159 REMARK 3 L33: 2.2869 L12: -1.0851 REMARK 3 L13: 1.0113 L23: -1.3088 REMARK 3 S TENSOR REMARK 3 S11: 0.1097 S12: -1.0013 S13: -0.2155 REMARK 3 S21: 0.1418 S22: 0.0180 S23: -0.4025 REMARK 3 S31: -0.3806 S32: 0.0422 S33: 0.0000 REMARK 3 TLS GROUP : 20 REMARK 3 SELECTION: CHAIN I AND RESID 254:475 REMARK 3 ORIGIN FOR THE GROUP (A): -12.3816 26.6483 4.6902 REMARK 3 T TENSOR REMARK 3 T11: 0.4137 T22: 0.9963 REMARK 3 T33: 1.1358 T12: 0.0159 REMARK 3 T13: -0.2590 T23: 0.5004 REMARK 3 L TENSOR REMARK 3 L11: 1.2006 L22: 1.1441 REMARK 3 L33: 1.7445 L12: 1.2794 REMARK 3 L13: -0.4695 L23: -0.5468 REMARK 3 S TENSOR REMARK 3 S11: 0.3260 S12: -0.5924 S13: -0.6787 REMARK 3 S21: -0.2593 S22: -0.1502 S23: -0.3344 REMARK 3 S31: 0.2074 S32: 0.0718 S33: -0.0001 REMARK 3 TLS GROUP : 21 REMARK 3 SELECTION: CHAIN J AND RESID 1:121 REMARK 3 ORIGIN FOR THE GROUP (A): -33.0759 44.7173 -4.8552 REMARK 3 T TENSOR REMARK 3 T11: 0.3937 T22: 0.8839 REMARK 3 T33: 0.3929 T12: 0.0869 REMARK 3 T13: -0.0187 T23: 0.0230 REMARK 3 L TENSOR REMARK 3 L11: 4.3798 L22: 0.8593 REMARK 3 L33: 1.8990 L12: -0.5291 REMARK 3 L13: -0.6844 L23: -0.7284 REMARK 3 S TENSOR REMARK 3 S11: 0.2336 S12: -0.2432 S13: -0.1631 REMARK 3 S21: 0.0300 S22: -0.3367 S23: 0.4047 REMARK 3 S31: -0.3143 S32: 0.2533 S33: -0.0000 REMARK 3 TLS GROUP : 22 REMARK 3 SELECTION: CHAIN J AND RESID 122:224 REMARK 3 ORIGIN FOR THE GROUP (A): -73.6574 40.1733 -5.3249 REMARK 3 T TENSOR REMARK 3 T11: 0.6682 T22: 1.3500 REMARK 3 T33: 0.8794 T12: 0.1241 REMARK 3 T13: -0.0748 T23: 0.2760 REMARK 3 L TENSOR REMARK 3 L11: 0.6143 L22: 2.8066 REMARK 3 L33: 0.6062 L12: 0.7575 REMARK 3 L13: -0.1319 L23: -0.0488 REMARK 3 S TENSOR REMARK 3 S11: 0.4442 S12: -0.7896 S13: 0.0626 REMARK 3 S21: -0.5604 S22: -0.2349 S23: -0.0409 REMARK 3 S31: 0.3894 S32: -0.1525 S33: 0.0001 REMARK 3 TLS GROUP : 23 REMARK 3 SELECTION: CHAIN K AND RESID 1:103 REMARK 3 ORIGIN FOR THE GROUP (A): -43.4272 53.5883 13.0050 REMARK 3 T TENSOR REMARK 3 T11: 0.5479 T22: 1.2229 REMARK 3 T33: 0.3592 T12: -0.2261 REMARK 3 T13: 0.1151 T23: -0.1442 REMARK 3 L TENSOR REMARK 3 L11: 2.3655 L22: 1.4968 REMARK 3 L33: 2.0109 L12: 0.0218 REMARK 3 L13: -2.2863 L23: -0.0902 REMARK 3 S TENSOR REMARK 3 S11: 0.6862 S12: -0.8895 S13: 0.0485 REMARK 3 S21: 0.4634 S22: -0.9245 S23: 0.3877 REMARK 3 S31: -0.5204 S32: 0.3390 S33: 0.0001 REMARK 3 TLS GROUP : 24 REMARK 3 SELECTION: CHAIN K AND RESID 104:208 REMARK 3 ORIGIN FOR THE GROUP (A): -68.7499 40.7478 9.7178 REMARK 3 T TENSOR REMARK 3 T11: 0.7649 T22: 1.1322 REMARK 3 T33: 0.6736 T12: 0.0207 REMARK 3 T13: -0.1499 T23: 0.1421 REMARK 3 L TENSOR REMARK 3 L11: 1.0332 L22: 0.7557 REMARK 3 L33: 0.2402 L12: 0.6830 REMARK 3 L13: -0.6533 L23: -0.1188 REMARK 3 S TENSOR REMARK 3 S11: 0.1958 S12: -1.0107 S13: -0.0435 REMARK 3 S21: 0.2337 S22: -0.2118 S23: -0.2512 REMARK 3 S31: 0.3404 S32: 0.2548 S33: 0.0000 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 3NGB COMPLIES WITH FORMAT V. 3.20, 01-DEC-08 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 17-JUN-10. REMARK 100 THE RCSB ID CODE IS RCSB059792. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 31-OCT-09 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 8.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 22-ID REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.82656 REMARK 200 MONOCHROMATOR : NULL 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 : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 97150 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.680 REMARK 200 RESOLUTION RANGE LOW (A) : 50.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : NULL REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 94.8 REMARK 200 DATA REDUNDANCY : 3.400 REMARK 200 R MERGE (I) : NULL REMARK 200 R SYM (I) : 0.08000 REMARK 200 FOR THE DATA SET : 18.6000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : NULL REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : NULL REMARK 200 COMPLETENESS FOR SHELL (%) : NULL REMARK 200 DATA REDUNDANCY IN SHELL : NULL REMARK 200 R MERGE FOR SHELL (I) : NULL REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : NULL 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 ENTRY 3IDX REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 60.48 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.11 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 10% PEG 4000, 9% ISOPROPANOL, 0.1M REMARK 280 AMMONIUM SULFATE, 0.1M TRIS/CL-, PH 8.5, VAPOR DIFFUSION, SITTING REMARK 280 DROP, TEMPERATURE 293K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 1 21 1 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,Y+1/2,-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 SMTRY1 2 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY2 2 0.000000 1.000000 0.000000 49.13750 REMARK 290 SMTRY3 2 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: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: G, H, 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: 2 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, C 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: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO 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: 4 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: TRIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: I, J, K 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 GLY G 318 REMARK 465 GLY G 319 REMARK 465 SER G 320 REMARK 465 GLY G 321 REMARK 465 SER G 322 REMARK 465 GLY G 323 REMARK 465 GLU L 1 REMARK 465 ILE L 2 REMARK 465 GLY A 318 REMARK 465 GLY A 319 REMARK 465 SER A 320 REMARK 465 GLY A 321 REMARK 465 GLY D 318 REMARK 465 GLY D 319 REMARK 465 SER D 320 REMARK 465 GLU F 1 REMARK 465 ILE F 2 REMARK 465 GLY I 319 REMARK 465 SER I 320 REMARK 465 GLY I 321 REMARK 465 SER I 322 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 ND2 ASN I 88 C2 NAG I 588 1.71 REMARK 500 CB CYS I 395 SG CYS I 410 1.80 REMARK 500 ND2 ASN I 448 C2 NAG I 948 1.83 REMARK 500 ND2 ASN I 276 C2 NAG I 776 1.86 REMARK 500 ND2 ASN I 241 C2 NAG I 741 1.89 REMARK 500 SG CYS I 119 CB CYS I 205 1.95 REMARK 500 ND2 ASN I 392 C2 NAG I 892 2.00 REMARK 500 SG CYS I 378 CB CYS I 445 2.04 REMARK 500 ND2 ASN A 448 C2 NAG A 948 2.06 REMARK 500 ND2 ASN C 72 C2 NAG C 570 2.08 REMARK 500 SG CYS A 378 CB CYS A 445 2.11 REMARK 500 ND2 ASN D 295 C2 NAG D 795 2.12 REMARK 500 ND2 ASN D 241 C2 NAG D 741 2.13 REMARK 500 ND2 ASN A 234 C2 NAG A 734 2.13 REMARK 500 ND2 ASN L 72 C2 NAG L 570 2.16 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 ASP G 57 37.05 -90.56 REMARK 500 LYS G 97 52.42 -117.44 REMARK 500 SER G 115 -59.11 -134.22 REMARK 500 ASP G 211 107.88 -162.25 REMARK 500 PRO G 220 -174.48 -69.80 REMARK 500 GLN G 258 -56.90 72.73 REMARK 500 GLU G 267 -77.66 -54.83 REMARK 500 SER G 274 147.14 -170.01 REMARK 500 ASN G 276 101.35 -175.83 REMARK 500 ASN G 295 78.43 -112.30 REMARK 500 ASN G 334 91.62 -64.47 REMARK 500 GLU G 351 -27.66 72.06 REMARK 500 PHE G 353 50.09 -116.66 REMARK 500 ASN G 354 -144.94 55.33 REMARK 500 ASN G 404 162.41 61.23 REMARK 500 GLU G 405 44.75 -87.88 REMARK 500 CYS G 410 37.61 -173.55 REMARK 500 ASN G 411 -148.35 -72.88 REMARK 500 GLN G 428 -72.46 -55.67 REMARK 500 ARG H 19 112.39 -164.14 REMARK 500 ARG H 53 -70.46 -38.39 REMARK 500 ASP H 76 27.69 49.17 REMARK 500 SER H 82B 71.72 34.62 REMARK 500 ALA H 88 -169.26 -177.05 REMARK 500 PHE H 100D 88.87 -59.33 REMARK 500 SER H 127 -131.59 177.47 REMARK 500 SER H 128 -45.77 -145.22 REMARK 500 ASP H 144 61.46 63.52 REMARK 500 PHE H 146 131.80 -171.94 REMARK 500 PRO L 15 99.22 -53.28 REMARK 500 SER L 26 -36.90 -136.69 REMARK 500 VAL L 47 -60.89 -104.46 REMARK 500 ASN L 77 89.13 -152.79 REMARK 500 TYR L 91 -120.26 57.24 REMARK 500 ASN L 140 93.01 46.01 REMARK 500 SER L 170 34.50 -84.49 REMARK 500 LYS L 171 -65.57 -136.56 REMARK 500 ASN A 88 -5.42 74.64 REMARK 500 SER A 115 -63.08 -131.04 REMARK 500 THR A 248 -163.26 -74.96 REMARK 500 GLN A 258 -54.58 69.22 REMARK 500 GLU A 268 -91.86 -96.39 REMARK 500 ASN A 276 96.70 -174.48 REMARK 500 LYS A 350 172.38 -59.64 REMARK 500 GLU A 351 -26.31 74.35 REMARK 500 ASN A 354 -156.91 52.96 REMARK 500 PHE A 391 74.27 -108.26 REMARK 500 ASN A 404 89.14 179.16 REMARK 500 GLU A 405 38.39 -83.01 REMARK 500 PRO A 437 156.41 -49.35 REMARK 500 REMARK 500 THIS ENTRY HAS 182 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 525 REMARK 525 SOLVENT REMARK 525 REMARK 525 THE SOLVENT MOLECULES HAVE CHAIN IDENTIFIERS THAT REMARK 525 INDICATE THE POLYMER CHAIN WITH WHICH THEY ARE MOST REMARK 525 CLOSELY ASSOCIATED. THE REMARK LISTS ALL THE SOLVENT REMARK 525 MOLECULES WHICH ARE MORE THAN 5A AWAY FROM THE REMARK 525 NEAREST POLYMER CHAIN (M = MODEL NUMBER; REMARK 525 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE REMARK 525 NUMBER; I=INSERTION CODE): REMARK 525 REMARK 525 M RES CSSEQI REMARK 525 HOH L1686 DISTANCE = 6.66 ANGSTROMS REMARK 525 HOH A1711 DISTANCE = 6.88 ANGSTROMS REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 588 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 734 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 741 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 762 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 776 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 789 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 795 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 834 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 886 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 892 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG G 948 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BGC G 503 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG L 570 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG L 571 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BMA L 572 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN L 573 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN L 574 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 588 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 734 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 741 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 762 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 776 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 789 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 795 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 834 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 855 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 886 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 892 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG A 948 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TRS A 403 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TRS A 493 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BGC A 494 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BGC A 495 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BGC A 506 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BGC A 508 REMARK 800 REMARK 800 SITE_IDENTIFIER: DC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BGC B 406 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BGC B 407 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG C 570 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG C 571 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BMA C 572 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN C 573 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN C 574 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BGC C 504 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG D 588 REMARK 800 REMARK 800 SITE_IDENTIFIER: EC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG D 734 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG D 741 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG D 762 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG D 776 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG D 789 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG D 795 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG D 834 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG D 855 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG D 886 REMARK 800 REMARK 800 SITE_IDENTIFIER: FC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG D 892 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG D 948 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TRS D 402 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TRS D 500 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BGC D 505 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG F 570 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG F 571 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG I 588 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG I 734 REMARK 800 REMARK 800 SITE_IDENTIFIER: GC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG I 741 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG I 762 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG I 776 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG I 789 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG I 795 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG I 834 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG I 886 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG I 892 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG I 948 REMARK 800 REMARK 800 SITE_IDENTIFIER: HC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BGC I 400 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BGC I 401 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TRS I 502 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TRS J 501 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BGC J 507 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG K 570 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG K 571 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE BMA K 572 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN K 573 REMARK 800 REMARK 800 SITE_IDENTIFIER: IC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE MAN K 574 REMARK 800 REMARK 800 SITE_IDENTIFIER: JC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE TRS K 405