REMARK 2 REMARK 2 RESOLUTION. 3.35 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX (PHENIX.REFINE: 1.7_650) 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) : 3.35 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 39.73 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 0.000 REMARK 3 COMPLETENESS FOR RANGE (%) : 93.0 REMARK 3 NUMBER OF REFLECTIONS : 95669 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.249 REMARK 3 R VALUE (WORKING SET) : 0.248 REMARK 3 FREE R VALUE : 0.271 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 5.010 REMARK 3 FREE R VALUE TEST SET COUNT : 4790 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 39.7343 - 10.3344 0.95 3441 171 0.3210 0.3291 REMARK 3 2 10.3344 - 8.2266 0.99 3341 205 0.1928 0.2147 REMARK 3 3 8.2266 - 7.1937 0.99 3323 176 0.2095 0.2279 REMARK 3 4 7.1937 - 6.5391 0.98 3254 168 0.2263 0.2659 REMARK 3 5 6.5391 - 6.0722 0.98 3266 158 0.2450 0.2470 REMARK 3 6 6.0722 - 5.7153 0.98 3212 167 0.2334 0.2845 REMARK 3 7 5.7153 - 5.4298 0.97 3174 166 0.2354 0.2701 REMARK 3 8 5.4298 - 5.1940 0.97 3197 148 0.2101 0.2282 REMARK 3 9 5.1940 - 4.9944 0.97 3178 164 0.1993 0.2257 REMARK 3 10 4.9944 - 4.8224 0.97 3163 180 0.1896 0.2306 REMARK 3 11 4.8224 - 4.6718 0.97 3179 135 0.1905 0.1953 REMARK 3 12 4.6718 - 4.5385 0.97 3186 157 0.1945 0.2255 REMARK 3 13 4.5385 - 4.4192 0.97 3106 164 0.2069 0.2302 REMARK 3 14 4.4192 - 4.3115 0.95 3088 156 0.2110 0.2282 REMARK 3 15 4.3115 - 4.2136 0.95 3089 172 0.2219 0.2491 REMARK 3 16 4.2136 - 4.1240 0.95 3085 168 0.2350 0.2723 REMARK 3 17 4.1240 - 4.0416 0.95 3041 169 0.2400 0.2475 REMARK 3 18 4.0416 - 3.9654 0.93 2971 176 0.2596 0.2981 REMARK 3 19 3.9654 - 3.8946 0.94 3015 169 0.2649 0.2936 REMARK 3 20 3.8946 - 3.8287 0.92 2967 148 0.2708 0.2684 REMARK 3 21 3.8287 - 3.7670 0.90 2914 160 0.2815 0.2975 REMARK 3 22 3.7670 - 3.7090 0.89 2869 138 0.2928 0.3112 REMARK 3 23 3.7090 - 3.6545 0.89 2837 157 0.2999 0.3528 REMARK 3 24 3.6545 - 3.6031 0.88 2807 150 0.3129 0.3699 REMARK 3 25 3.6031 - 3.5544 0.87 2803 140 0.3238 0.3289 REMARK 3 26 3.5544 - 3.5083 0.87 2791 150 0.3340 0.3514 REMARK 3 27 3.5083 - 3.4645 0.85 2699 130 0.3393 0.4098 REMARK 3 28 3.4645 - 3.4227 0.84 2711 152 0.3607 0.3939 REMARK 3 29 3.4227 - 3.3830 0.82 2592 139 0.3755 0.3693 REMARK 3 30 3.3830 - 3.3450 0.80 2580 157 0.3889 0.4149 REMARK 3 REMARK 3 BULK SOLVENT MODELLING. REMARK 3 METHOD USED : FLAT BULK SOLVENT MODEL REMARK 3 SOLVENT RADIUS : 1.10 REMARK 3 SHRINKAGE RADIUS : 0.83 REMARK 3 K_SOL : 0.27 REMARK 3 B_SOL : 13.67 REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.380 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 25.750 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : NULL REMARK 3 MEAN B VALUE (OVERALL, A**2) : NULL REMARK 3 OVERALL ANISOTROPIC B VALUE. REMARK 3 B11 (A**2) : 2.45300 REMARK 3 B22 (A**2) : 2.45300 REMARK 3 B33 (A**2) : -4.90610 REMARK 3 B12 (A**2) : -0.00000 REMARK 3 B13 (A**2) : -0.00000 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 : 0.004 29810 REMARK 3 ANGLE : 0.684 40701 REMARK 3 CHIRALITY : 0.044 4769 REMARK 3 PLANARITY : 0.003 5020 REMARK 3 DIHEDRAL : 13.766 10693 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 20 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: (CHAIN A AND RESID 1:401 ) REMARK 3 ORIGIN FOR THE GROUP (A): -2.0867 74.3773 38.5146 REMARK 3 T TENSOR REMARK 3 T11: 0.6184 T22: 0.7741 REMARK 3 T33: 0.6485 T12: -0.0580 REMARK 3 T13: -0.0230 T23: -0.0048 REMARK 3 L TENSOR REMARK 3 L11: 0.6948 L22: 3.3094 REMARK 3 L33: 1.0350 L12: 0.2177 REMARK 3 L13: -0.1326 L23: -0.8998 REMARK 3 S TENSOR REMARK 3 S11: 0.0425 S12: -0.0216 S13: 0.0707 REMARK 3 S21: 0.1716 S22: 0.1151 S23: 0.2087 REMARK 3 S31: 0.0092 S32: -0.1167 S33: -0.0000 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: (CHAIN B AND RESID 1:401 ) REMARK 3 ORIGIN FOR THE GROUP (A): 23.0383 71.8142 35.1590 REMARK 3 T TENSOR REMARK 3 T11: 0.7039 T22: 0.8189 REMARK 3 T33: 0.6324 T12: -0.0476 REMARK 3 T13: -0.0332 T23: -0.0995 REMARK 3 L TENSOR REMARK 3 L11: 0.9039 L22: 2.4080 REMARK 3 L33: 0.9705 L12: 0.0688 REMARK 3 L13: -0.1356 L23: -0.7331 REMARK 3 S TENSOR REMARK 3 S11: -0.0058 S12: 0.1695 S13: -0.0339 REMARK 3 S21: -0.0636 S22: 0.1490 S23: -0.1014 REMARK 3 S31: 0.1483 S32: -0.0011 S33: -0.0000 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: (CHAIN C AND RESID 1:401 ) REMARK 3 ORIGIN FOR THE GROUP (A): 34.5688 81.1524 55.7242 REMARK 3 T TENSOR REMARK 3 T11: 0.6317 T22: 0.7710 REMARK 3 T33: 0.7784 T12: -0.0433 REMARK 3 T13: -0.0205 T23: -0.1559 REMARK 3 L TENSOR REMARK 3 L11: 0.9702 L22: 2.7318 REMARK 3 L33: 1.6450 L12: -0.3623 REMARK 3 L13: 0.2420 L23: -0.9794 REMARK 3 S TENSOR REMARK 3 S11: -0.0309 S12: 0.0520 S13: -0.0197 REMARK 3 S21: -0.0269 S22: 0.0946 S23: -0.2062 REMARK 3 S31: 0.0930 S32: 0.1100 S33: -0.0000 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: (CHAIN D AND RESID 1:401 ) REMARK 3 ORIGIN FOR THE GROUP (A): 16.7238 89.5410 71.6727 REMARK 3 T TENSOR REMARK 3 T11: 0.7966 T22: 0.7329 REMARK 3 T33: 0.6672 T12: -0.0301 REMARK 3 T13: -0.0228 T23: -0.1614 REMARK 3 L TENSOR REMARK 3 L11: 1.1790 L22: 2.2097 REMARK 3 L33: 1.3526 L12: 0.4305 REMARK 3 L13: -0.1618 L23: -0.7340 REMARK 3 S TENSOR REMARK 3 S11: 0.0609 S12: -0.1628 S13: -0.0432 REMARK 3 S21: 0.1605 S22: 0.0113 S23: -0.1191 REMARK 3 S31: -0.0297 S32: 0.0361 S33: -0.0000 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: (CHAIN E AND RESID 1:401 ) REMARK 3 ORIGIN FOR THE GROUP (A): -6.0888 85.3451 61.1324 REMARK 3 T TENSOR REMARK 3 T11: 0.6914 T22: 0.6874 REMARK 3 T33: 0.7053 T12: 0.0381 REMARK 3 T13: 0.0572 T23: -0.0842 REMARK 3 L TENSOR REMARK 3 L11: 1.1991 L22: 2.7317 REMARK 3 L33: 1.3151 L12: 0.6742 REMARK 3 L13: -0.2250 L23: -0.8138 REMARK 3 S TENSOR REMARK 3 S11: 0.0698 S12: -0.1226 S13: 0.1831 REMARK 3 S21: 0.2079 S22: 0.0382 S23: 0.0976 REMARK 3 S31: -0.0771 S32: -0.0901 S33: 0.0000 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: (CHAIN A AND RESID 402:402 ) REMARK 3 ORIGIN FOR THE GROUP (A): 10.9012 92.5040 21.3995 REMARK 3 T TENSOR REMARK 3 T11: 0.6560 T22: 0.9050 REMARK 3 T33: 0.6207 T12: 0.0263 REMARK 3 T13: -0.0488 T23: 0.1681 REMARK 3 L TENSOR REMARK 3 L11: 0.0701 L22: 0.0327 REMARK 3 L33: 0.0462 L12: 0.0567 REMARK 3 L13: -0.0193 L23: -0.0521 REMARK 3 S TENSOR REMARK 3 S11: 0.7801 S12: 0.0382 S13: -0.4573 REMARK 3 S21: -0.3751 S22: 0.0337 S23: -0.4287 REMARK 3 S31: 0.3612 S32: 0.6115 S33: 0.0000 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: (CHAIN B AND RESID 403:403 ) REMARK 3 ORIGIN FOR THE GROUP (A): 34.6929 97.2235 33.0256 REMARK 3 T TENSOR REMARK 3 T11: 0.5705 T22: 0.9993 REMARK 3 T33: 1.1243 T12: -0.2071 REMARK 3 T13: 0.0029 T23: 0.2264 REMARK 3 L TENSOR REMARK 3 L11: 0.0365 L22: 0.0206 REMARK 3 L33: 0.0479 L12: 0.0674 REMARK 3 L13: -0.0130 L23: 0.0191 REMARK 3 S TENSOR REMARK 3 S11: -0.1015 S12: -0.2968 S13: 0.0185 REMARK 3 S21: 0.2260 S22: -0.4970 S23: -1.0904 REMARK 3 S31: 0.4197 S32: 0.5134 S33: 0.0000 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: (CHAIN D AND RESID 402:402 ) REMARK 3 ORIGIN FOR THE GROUP (A): 30.0508 108.9299 57.0242 REMARK 3 T TENSOR REMARK 3 T11: 1.1973 T22: 0.7624 REMARK 3 T33: 0.7756 T12: -0.2483 REMARK 3 T13: 0.0638 T23: -0.1278 REMARK 3 L TENSOR REMARK 3 L11: -0.0000 L22: 0.0429 REMARK 3 L33: -0.0101 L12: -0.0171 REMARK 3 L13: 0.0036 L23: 0.0040 REMARK 3 S TENSOR REMARK 3 S11: -0.0033 S12: -0.8619 S13: -0.0304 REMARK 3 S21: 0.5935 S22: -0.1574 S23: -0.4210 REMARK 3 S31: -0.1115 S32: 0.2328 S33: 0.0000 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: (CHAIN E AND RESID 402:402 ) REMARK 3 ORIGIN FOR THE GROUP (A): 3.1521 111.4922 60.1646 REMARK 3 T TENSOR REMARK 3 T11: 0.8082 T22: 0.7660 REMARK 3 T33: 1.1634 T12: -0.0949 REMARK 3 T13: 0.1601 T23: -0.2675 REMARK 3 L TENSOR REMARK 3 L11: 0.0207 L22: 0.0355 REMARK 3 L33: 0.0590 L12: -0.0268 REMARK 3 L13: 0.0675 L23: -0.0468 REMARK 3 S TENSOR REMARK 3 S11: 0.5165 S12: 0.0684 S13: -0.4099 REMARK 3 S21: -0.1449 S22: -0.4981 S23: 0.2087 REMARK 3 S31: 0.4464 S32: -0.4331 S33: 0.0000 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: (CHAIN A AND RESID 403:403 ) REMARK 3 ORIGIN FOR THE GROUP (A): -8.6669 101.2041 38.2123 REMARK 3 T TENSOR REMARK 3 T11: 0.8658 T22: 0.6400 REMARK 3 T33: 1.2650 T12: 0.0478 REMARK 3 T13: -0.1546 T23: -0.0225 REMARK 3 L TENSOR REMARK 3 L11: -0.0046 L22: 0.0238 REMARK 3 L33: 0.0250 L12: 0.0105 REMARK 3 L13: -0.0067 L23: 0.0055 REMARK 3 S TENSOR REMARK 3 S11: 0.2497 S12: 0.1813 S13: -0.2110 REMARK 3 S21: -0.1929 S22: 0.5286 S23: 0.0132 REMARK 3 S31: 0.2777 S32: -0.5071 S33: -0.0000 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: (CHAIN N AND RESID 1:108 ) OR (CHAIN F AND RESID 1: REMARK 3 120 ) REMARK 3 ORIGIN FOR THE GROUP (A): 52.9901 47.0867 33.2269 REMARK 3 T TENSOR REMARK 3 T11: 0.9292 T22: 1.2002 REMARK 3 T33: 1.1592 T12: 0.0812 REMARK 3 T13: 0.0134 T23: -0.3470 REMARK 3 L TENSOR REMARK 3 L11: 3.8946 L22: 3.0006 REMARK 3 L33: 1.6415 L12: 0.1017 REMARK 3 L13: -0.8658 L23: -0.2151 REMARK 3 S TENSOR REMARK 3 S11: 0.0622 S12: 0.7890 S13: -0.5466 REMARK 3 S21: -0.2939 S22: 0.1120 S23: -0.8307 REMARK 3 S31: 0.2823 S32: 0.3619 S33: 0.0000 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: (CHAIN N AND RESID 113:185 ) OR (CHAIN F AND RESID REMARK 3 126:214 ) REMARK 3 ORIGIN FOR THE GROUP (A): 81.1397 37.3977 24.4225 REMARK 3 T TENSOR REMARK 3 T11: 1.8280 T22: 2.0190 REMARK 3 T33: 1.8249 T12: -0.0565 REMARK 3 T13: 0.1154 T23: -0.0591 REMARK 3 L TENSOR REMARK 3 L11: -0.0333 L22: -0.1864 REMARK 3 L33: 0.0169 L12: -0.3026 REMARK 3 L13: 0.0093 L23: 0.1004 REMARK 3 S TENSOR REMARK 3 S11: -0.2539 S12: 0.2648 S13: -0.0187 REMARK 3 S21: -0.2110 S22: -0.1528 S23: -0.1229 REMARK 3 S31: -0.4747 S32: 0.4946 S33: 0.0000 REMARK 3 TLS GROUP : 13 REMARK 3 SELECTION: (CHAIN K AND RESID 1:108 ) OR (CHAIN G AND RESID 1: REMARK 3 120 ) REMARK 3 ORIGIN FOR THE GROUP (A): 54.7193 73.5686 87.4331 REMARK 3 T TENSOR REMARK 3 T11: 0.7925 T22: 0.9121 REMARK 3 T33: 0.8382 T12: 0.0926 REMARK 3 T13: -0.1212 T23: -0.1288 REMARK 3 L TENSOR REMARK 3 L11: 4.1061 L22: 2.8775 REMARK 3 L33: 2.9600 L12: -0.3511 REMARK 3 L13: 0.4515 L23: 0.9160 REMARK 3 S TENSOR REMARK 3 S11: -0.1855 S12: -0.2166 S13: 0.0156 REMARK 3 S21: 0.0721 S22: 0.2503 S23: -0.3529 REMARK 3 S31: -0.0290 S32: 0.5560 S33: -0.0000 REMARK 3 TLS GROUP : 14 REMARK 3 SELECTION: (CHAIN K AND RESID 113:210 ) OR (CHAIN G AND RESID REMARK 3 126:221 ) REMARK 3 ORIGIN FOR THE GROUP (A): 77.8904 71.1720 111.5358 REMARK 3 T TENSOR REMARK 3 T11: 1.2556 T22: 1.1490 REMARK 3 T33: 1.1239 T12: 0.0144 REMARK 3 T13: -0.2655 T23: 0.0248 REMARK 3 L TENSOR REMARK 3 L11: 3.1594 L22: 2.5958 REMARK 3 L33: 3.3907 L12: -0.3255 REMARK 3 L13: -1.6295 L23: 0.4439 REMARK 3 S TENSOR REMARK 3 S11: -0.1672 S12: -0.5983 S13: -0.2684 REMARK 3 S21: 0.5667 S22: 0.0222 S23: -0.3654 REMARK 3 S31: 0.0290 S32: 0.1529 S33: -0.0000 REMARK 3 TLS GROUP : 15 REMARK 3 SELECTION: (CHAIN H AND RESID 1:120 ) OR (CHAIN L AND RESID 1: REMARK 3 108 ) REMARK 3 ORIGIN FOR THE GROUP (A): -5.0076 42.0469 17.5726 REMARK 3 T TENSOR REMARK 3 T11: 0.6910 T22: 0.6729 REMARK 3 T33: 0.6440 T12: -0.0003 REMARK 3 T13: -0.1188 T23: 0.0027 REMARK 3 L TENSOR REMARK 3 L11: 5.2480 L22: 1.2484 REMARK 3 L33: 2.6288 L12: 0.5006 REMARK 3 L13: -0.3277 L23: 0.7295 REMARK 3 S TENSOR REMARK 3 S11: -0.0031 S12: 0.4233 S13: -0.2463 REMARK 3 S21: -0.0923 S22: -0.1050 S23: 0.0681 REMARK 3 S31: 0.0049 S32: -0.1216 S33: -0.0000 REMARK 3 TLS GROUP : 16 REMARK 3 SELECTION: (CHAIN H AND RESID 126:221 ) OR (CHAIN L AND RESID REMARK 3 113:210 ) REMARK 3 ORIGIN FOR THE GROUP (A): -13.1123 20.3826 -7.2601 REMARK 3 T TENSOR REMARK 3 T11: 0.7895 T22: 1.0942 REMARK 3 T33: 0.9542 T12: -0.0842 REMARK 3 T13: -0.1599 T23: -0.2224 REMARK 3 L TENSOR REMARK 3 L11: 3.2501 L22: 3.7688 REMARK 3 L33: 2.4700 L12: 0.2671 REMARK 3 L13: 0.0397 L23: 0.1045 REMARK 3 S TENSOR REMARK 3 S11: 0.0443 S12: 0.6182 S13: -0.5909 REMARK 3 S21: -0.2511 S22: 0.0894 S23: -0.1098 REMARK 3 S31: 0.2974 S32: -0.2148 S33: 0.0000 REMARK 3 TLS GROUP : 17 REMARK 3 SELECTION: (CHAIN I AND RESID 1:120 ) OR (CHAIN O AND RESID 1: REMARK 3 108 ) REMARK 3 ORIGIN FOR THE GROUP (A): -1.1307 84.0840 105.5189 REMARK 3 T TENSOR REMARK 3 T11: 1.1350 T22: 1.1140 REMARK 3 T33: 0.8089 T12: -0.2475 REMARK 3 T13: 0.1515 T23: -0.1893 REMARK 3 L TENSOR REMARK 3 L11: 2.8599 L22: 1.5611 REMARK 3 L33: 3.6688 L12: -0.1998 REMARK 3 L13: 0.6039 L23: 0.8645 REMARK 3 S TENSOR REMARK 3 S11: 0.1243 S12: -0.5946 S13: 0.1191 REMARK 3 S21: 0.3797 S22: -0.1822 S23: 0.1855 REMARK 3 S31: -0.0284 S32: -0.3120 S33: 0.0000 REMARK 3 TLS GROUP : 18 REMARK 3 SELECTION: (CHAIN I AND RESID 126:221 ) OR (CHAIN O AND RESID REMARK 3 113:208 ) REMARK 3 ORIGIN FOR THE GROUP (A): -10.4965 84.3342 137.8173 REMARK 3 T TENSOR REMARK 3 T11: 1.8971 T22: 2.0447 REMARK 3 T33: 1.2675 T12: -0.4475 REMARK 3 T13: 0.1786 T23: -0.1667 REMARK 3 L TENSOR REMARK 3 L11: 0.9306 L22: 1.2509 REMARK 3 L33: 1.3070 L12: 0.3516 REMARK 3 L13: -0.9153 L23: 0.0856 REMARK 3 S TENSOR REMARK 3 S11: -0.3476 S12: -0.1642 S13: -0.1717 REMARK 3 S21: 0.0552 S22: 0.3512 S23: -0.0447 REMARK 3 S31: -0.0949 S32: -0.0906 S33: -0.0000 REMARK 3 TLS GROUP : 19 REMARK 3 SELECTION: (CHAIN J AND RESID 1:120 ) OR (CHAIN M AND RESID 1: REMARK 3 108 ) REMARK 3 ORIGIN FOR THE GROUP (A): -38.7207 64.2005 62.0681 REMARK 3 T TENSOR REMARK 3 T11: 0.7709 T22: 0.7255 REMARK 3 T33: 0.8586 T12: -0.0757 REMARK 3 T13: 0.1039 T23: 0.0795 REMARK 3 L TENSOR REMARK 3 L11: 3.3081 L22: 2.2238 REMARK 3 L33: 3.6355 L12: 0.0652 REMARK 3 L13: -0.6115 L23: 0.5396 REMARK 3 S TENSOR REMARK 3 S11: 0.0357 S12: 0.0924 S13: 0.0585 REMARK 3 S21: 0.0733 S22: 0.0618 S23: 0.4217 REMARK 3 S31: 0.0777 S32: -0.4632 S33: 0.0000 REMARK 3 TLS GROUP : 20 REMARK 3 SELECTION: (CHAIN J AND RESID 126:221 ) OR (CHAIN M AND RESID REMARK 3 113:210 ) REMARK 3 ORIGIN FOR THE GROUP (A): -67.2166 50.0647 65.7255 REMARK 3 T TENSOR REMARK 3 T11: 1.1702 T22: 1.1303 REMARK 3 T33: 1.7407 T12: 0.0443 REMARK 3 T13: 0.2040 T23: 0.0783 REMARK 3 L TENSOR REMARK 3 L11: 1.0302 L22: 2.6787 REMARK 3 L33: 2.0202 L12: 0.3647 REMARK 3 L13: -0.4978 L23: 1.9734 REMARK 3 S TENSOR REMARK 3 S11: -0.3040 S12: 0.0400 S13: -0.2994 REMARK 3 S21: 0.1921 S22: -0.2258 S23: 1.5391 REMARK 3 S31: 0.3287 S32: -0.0880 S33: -0.0000 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : 4 REMARK 3 NCS GROUP : 1 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: chain A and (resseq 1:340 ) and (not REMARK 3 element H) REMARK 3 SELECTION : chain B and (resseq 1:340 ) and (not REMARK 3 element H) REMARK 3 ATOM PAIRS NUMBER : 2720 REMARK 3 RMSD : 0.011 REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: chain A and (resseq 1:340 ) and (not REMARK 3 element H) REMARK 3 SELECTION : chain C and (resseq 1:339 ) and (not REMARK 3 element H) REMARK 3 ATOM PAIRS NUMBER : 2710 REMARK 3 RMSD : 0.011 REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: chain A and (resseq 1:340 ) and (not REMARK 3 element H) REMARK 3 SELECTION : chain D and (resseq 1:340 ) and (not REMARK 3 element H) REMARK 3 ATOM PAIRS NUMBER : 2720 REMARK 3 RMSD : 0.010 REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: chain A and (resseq 1:340 ) and (not REMARK 3 element H) REMARK 3 SELECTION : chain E and (resseq 1:340 ) and (not REMARK 3 element H) REMARK 3 ATOM PAIRS NUMBER : 2720 REMARK 3 RMSD : 0.011 REMARK 3 NCS GROUP : 2 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: chain F and (resseq 1:120 ) and (not REMARK 3 element H) REMARK 3 SELECTION : chain G and (resseq 1:120 ) and (not REMARK 3 element H) REMARK 3 ATOM PAIRS NUMBER : 949 REMARK 3 RMSD : 0.025 REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: chain F and (resseq 1:120 ) and (not REMARK 3 element H) REMARK 3 SELECTION : chain H and (resseq 1:120 ) and (not REMARK 3 element H) REMARK 3 ATOM PAIRS NUMBER : 941 REMARK 3 RMSD : 0.011 REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: chain F and (resseq 1:120 ) and (not REMARK 3 element H) REMARK 3 SELECTION : chain I and (resseq 1:120 ) and (not REMARK 3 element H) REMARK 3 ATOM PAIRS NUMBER : 949 REMARK 3 RMSD : 0.010 REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: chain F and (resseq 1:120 ) and (not REMARK 3 element H) REMARK 3 SELECTION : chain J and (resseq 1:120 ) and (not REMARK 3 element H) REMARK 3 ATOM PAIRS NUMBER : 949 REMARK 3 RMSD : 0.010 REMARK 3 NCS GROUP : 3 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: chain K and (resseq 1:108 ) and (not REMARK 3 element H) REMARK 3 SELECTION : chain L and (resseq 1:108 ) and (not REMARK 3 element H) REMARK 3 ATOM PAIRS NUMBER : 804 REMARK 3 RMSD : 0.018 REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: chain K and (resseq 1:108 ) and (not REMARK 3 element H) REMARK 3 SELECTION : chain M and (resseq 1:108 ) and (not REMARK 3 element H) REMARK 3 ATOM PAIRS NUMBER : 804 REMARK 3 RMSD : 0.021 REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: chain K and (resseq 1:108 ) and (not REMARK 3 element H) REMARK 3 SELECTION : chain N and (resseq 1:108 ) and (not REMARK 3 element H) REMARK 3 ATOM PAIRS NUMBER : 804 REMARK 3 RMSD : 0.019 REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: chain K and (resseq 1:108 ) and (not REMARK 3 element H) REMARK 3 SELECTION : chain O and (resseq 1:108 ) and (not REMARK 3 element H) REMARK 3 ATOM PAIRS NUMBER : 804 REMARK 3 RMSD : 0.016 REMARK 3 NCS GROUP : 4 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: A402 REMARK 3 SELECTION : B403 REMARK 3 ATOM PAIRS NUMBER : 62 REMARK 3 RMSD : 0.009 REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: A402 REMARK 3 SELECTION : D402 REMARK 3 ATOM PAIRS NUMBER : 62 REMARK 3 RMSD : 0.007 REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: A402 REMARK 3 SELECTION : E402 REMARK 3 ATOM PAIRS NUMBER : 62 REMARK 3 RMSD : 0.007 REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: A402 REMARK 3 SELECTION : A403 REMARK 3 ATOM PAIRS NUMBER : 62 REMARK 3 RMSD : 0.007 REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 3RIF COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB ON 19-APR-11. REMARK 100 THE RCSB ID CODE IS RCSB064969. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 04-AUG-10 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 4.5 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 24-ID-C REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.979 REMARK 200 MONOCHROMATOR : CRYO-COOLED DOUBLE SI(111) REMARK 200 CRYSTAL MONOCHROMATOR. REMARK 200 OPTICS : MIRRORS: BENT CYLINDERS, STRIPES REMARK 200 OF PT, RH AND CLEAR REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : ADSC QUANTUM 315 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : HKL-2000 REMARK 200 DATA SCALING SOFTWARE : HKL-2000 REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 102849 REMARK 200 RESOLUTION RANGE HIGH (A) : 3.345 REMARK 200 RESOLUTION RANGE LOW (A) : 40.000 REMARK 200 REJECTION CRITERIA (SIGMA(I)) : 0.000 REMARK 200 REMARK 200 OVERALL. REMARK 200 COMPLETENESS FOR RANGE (%) : 99.9 REMARK 200 DATA REDUNDANCY : 4.500 REMARK 200 R MERGE (I) : 0.15000 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 9.6000 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 3.35 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 3.47 REMARK 200 COMPLETENESS FOR SHELL (%) : 100.0 REMARK 200 DATA REDUNDANCY IN SHELL : 4.60 REMARK 200 R MERGE FOR SHELL (I) : 0.98200 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 1.300 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 3RHW REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 69.18 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.99 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: 21-23% PEG 400, 50 MM SODIUM CITRATE REMARK 280 PH 4.5, 70 MM SODIUM CHLORIDE, VAPOR DIFFUSION, HANGING DROP, REMARK 280 TEMPERATURE 277K REMARK 290 REMARK 290 CRYSTALLOGRAPHIC SYMMETRY REMARK 290 SYMMETRY OPERATORS FOR SPACE GROUP: P 43 21 2 REMARK 290 REMARK 290 SYMOP SYMMETRY REMARK 290 NNNMMM OPERATOR REMARK 290 1555 X,Y,Z REMARK 290 2555 -X,-Y,Z+1/2 REMARK 290 3555 -Y+1/2,X+1/2,Z+3/4 REMARK 290 4555 Y+1/2,-X+1/2,Z+1/4 REMARK 290 5555 -X+1/2,Y+1/2,-Z+3/4 REMARK 290 6555 X+1/2,-Y+1/2,-Z+1/4 REMARK 290 7555 Y,X,-Z REMARK 290 8555 -Y,-X,-Z+1/2 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 0.00000 REMARK 290 SMTRY3 2 0.000000 0.000000 1.000000 287.67700 REMARK 290 SMTRY1 3 0.000000 -1.000000 0.000000 77.72100 REMARK 290 SMTRY2 3 1.000000 0.000000 0.000000 77.72100 REMARK 290 SMTRY3 3 0.000000 0.000000 1.000000 431.51550 REMARK 290 SMTRY1 4 0.000000 1.000000 0.000000 77.72100 REMARK 290 SMTRY2 4 -1.000000 0.000000 0.000000 77.72100 REMARK 290 SMTRY3 4 0.000000 0.000000 1.000000 143.83850 REMARK 290 SMTRY1 5 -1.000000 0.000000 0.000000 77.72100 REMARK 290 SMTRY2 5 0.000000 1.000000 0.000000 77.72100 REMARK 290 SMTRY3 5 0.000000 0.000000 -1.000000 431.51550 REMARK 290 SMTRY1 6 1.000000 0.000000 0.000000 77.72100 REMARK 290 SMTRY2 6 0.000000 -1.000000 0.000000 77.72100 REMARK 290 SMTRY3 6 0.000000 0.000000 -1.000000 143.83850 REMARK 290 SMTRY1 7 0.000000 1.000000 0.000000 0.00000 REMARK 290 SMTRY2 7 1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 7 0.000000 0.000000 -1.000000 0.00000 REMARK 290 SMTRY1 8 0.000000 -1.000000 0.000000 0.00000 REMARK 290 SMTRY2 8 -1.000000 0.000000 0.000000 0.00000 REMARK 290 SMTRY3 8 0.000000 0.000000 -1.000000 287.67700 REMARK 290 REMARK 290 REMARK: NULL REMARK 300 REMARK 300 BIOMOLECULE: 1 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: PENTADECAMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: A, B, E, D, C, F, G, H, I, REMARK 350 AND CHAINS: J, K, L, M, N, O 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 HIS A 341 REMARK 465 HIS A 342 REMARK 465 HIS A 343 REMARK 465 HIS A 344 REMARK 465 HIS A 345 REMARK 465 HIS A 346 REMARK 465 HIS A 347 REMARK 465 HIS B 341 REMARK 465 HIS B 342 REMARK 465 HIS B 343 REMARK 465 HIS B 344 REMARK 465 HIS B 345 REMARK 465 HIS B 346 REMARK 465 HIS B 347 REMARK 465 HIS C 340 REMARK 465 HIS C 341 REMARK 465 HIS C 342 REMARK 465 HIS C 343 REMARK 465 HIS C 344 REMARK 465 HIS C 345 REMARK 465 HIS C 346 REMARK 465 HIS C 347 REMARK 465 HIS D 341 REMARK 465 HIS D 342 REMARK 465 HIS D 343 REMARK 465 HIS D 344 REMARK 465 HIS D 345 REMARK 465 HIS D 346 REMARK 465 HIS D 347 REMARK 465 HIS E 341 REMARK 465 HIS E 342 REMARK 465 HIS E 343 REMARK 465 HIS E 344 REMARK 465 HIS E 345 REMARK 465 HIS E 346 REMARK 465 HIS E 347 REMARK 465 ALA F 134 REMARK 465 PRO F 135 REMARK 465 GLY F 136 REMARK 465 SER F 137 REMARK 465 ALA F 138 REMARK 465 ALA F 139 REMARK 465 GLN F 140 REMARK 465 THR F 141 REMARK 465 ASN F 142 REMARK 465 SER F 143 REMARK 465 MET F 144 REMARK 465 VAL F 145 REMARK 465 THR F 146 REMARK 465 LEU F 147 REMARK 465 GLY F 148 REMARK 465 TRP F 163 REMARK 465 ASN F 164 REMARK 465 SER F 165 REMARK 465 GLY F 166 REMARK 465 SER F 167 REMARK 465 LEU F 168 REMARK 465 SER F 169 REMARK 465 SER F 170 REMARK 465 GLY F 171 REMARK 465 VAL F 172 REMARK 465 SER F 188 REMARK 465 SER F 189 REMARK 465 VAL F 190 REMARK 465 THR F 191 REMARK 465 VAL F 192 REMARK 465 PRO F 193 REMARK 465 SER F 194 REMARK 465 SER F 195 REMARK 465 THR F 196 REMARK 465 TRP F 197 REMARK 465 PRO F 198 REMARK 465 SER F 199 REMARK 465 GLU F 200 REMARK 465 THR F 201 REMARK 465 VAL F 202 REMARK 465 THR F 203 REMARK 465 CYS F 204 REMARK 465 ASN F 205 REMARK 465 VAL F 215 REMARK 465 ASP F 216 REMARK 465 LYS F 217 REMARK 465 LYS F 218 REMARK 465 ILE F 219 REMARK 465 VAL F 220 REMARK 465 PRO F 221 REMARK 465 GLY G 136 REMARK 465 SER G 137 REMARK 465 ALA G 138 REMARK 465 ALA G 139 REMARK 465 GLN G 140 REMARK 465 THR G 141 REMARK 465 ASN G 142 REMARK 465 GLY I 136 REMARK 465 SER I 137 REMARK 465 ALA I 138 REMARK 465 ALA I 139 REMARK 465 GLN I 140 REMARK 465 THR I 141 REMARK 465 ASN I 142 REMARK 465 PHE I 155 REMARK 465 PRO I 156 REMARK 465 GLU I 157 REMARK 465 PRO I 158 REMARK 465 VAL I 159 REMARK 465 THR I 160 REMARK 465 VAL I 161 REMARK 465 THR I 162 REMARK 465 TRP I 163 REMARK 465 ASN I 164 REMARK 465 SER I 165 REMARK 465 GLY I 166 REMARK 465 SER I 167 REMARK 465 LEU I 168 REMARK 465 SER I 169 REMARK 465 SER I 194 REMARK 465 SER I 195 REMARK 465 THR I 196 REMARK 465 TRP I 197 REMARK 465 PRO I 198 REMARK 465 SER I 199 REMARK 465 GLU I 200 REMARK 465 ALA J 134 REMARK 465 PRO J 135 REMARK 465 GLY J 136 REMARK 465 SER J 137 REMARK 465 ALA J 138 REMARK 465 ALA J 139 REMARK 465 GLN J 140 REMARK 465 THR J 141 REMARK 465 ASN J 142 REMARK 465 SER J 143 REMARK 465 MET J 144 REMARK 465 VAL J 145 REMARK 465 PRO J 193 REMARK 465 SER J 194 REMARK 465 SER J 195 REMARK 465 THR J 196 REMARK 465 TRP J 197 REMARK 465 PRO J 198 REMARK 465 SER J 199 REMARK 465 GLU J 200 REMARK 465 THR J 201 REMARK 465 SER N 124 REMARK 465 SER N 125 REMARK 465 GLU N 126 REMARK 465 GLU N 127 REMARK 465 LEU N 128 REMARK 465 GLU N 129 REMARK 465 THR N 130 REMARK 465 ASN N 131 REMARK 465 LYS N 132 REMARK 465 ALA N 133 REMARK 465 THR N 134 REMARK 465 LEU N 135 REMARK 465 VAL N 136 REMARK 465 GLY N 145 REMARK 465 VAL N 146 REMARK 465 VAL N 147 REMARK 465 THR N 148 REMARK 465 VAL N 149 REMARK 465 ASP N 150 REMARK 465 TRP N 151 REMARK 465 LYS N 152 REMARK 465 VAL N 153 REMARK 465 ASP N 154 REMARK 465 GLY N 155 REMARK 465 THR N 156 REMARK 465 PRO N 157 REMARK 465 VAL N 158 REMARK 465 THR N 159 REMARK 465 GLN N 160 REMARK 465 GLY N 161 REMARK 465 MET N 162 REMARK 465 GLU N 163 REMARK 465 THR N 164 REMARK 465 THR N 165 REMARK 465 TYR N 180 REMARK 465 LEU N 181 REMARK 465 THR N 182 REMARK 465 ARG N 186 REMARK 465 ALA N 187 REMARK 465 TRP N 188 REMARK 465 GLU N 189 REMARK 465 ARG N 190 REMARK 465 HIS N 191 REMARK 465 SER N 192 REMARK 465 SER N 193 REMARK 465 TYR N 194 REMARK 465 SER N 195 REMARK 465 CYS N 196 REMARK 465 GLN N 197 REMARK 465 VAL N 198 REMARK 465 THR N 199 REMARK 465 HIS N 200 REMARK 465 GLU N 201 REMARK 465 GLY N 202 REMARK 465 HIS N 203 REMARK 465 THR N 204 REMARK 465 VAL N 205 REMARK 465 GLU N 206 REMARK 465 LYS N 207 REMARK 465 SER N 208 REMARK 465 LEU N 209 REMARK 465 SER N 210 REMARK 465 LYS O 152 REMARK 465 VAL O 153 REMARK 465 ASP O 154 REMARK 465 GLY O 155 REMARK 465 THR O 156 REMARK 465 PRO O 157 REMARK 465 VAL O 158 REMARK 465 THR O 159 REMARK 465 GLN O 160 REMARK 465 ARG O 190 REMARK 465 HIS O 191 REMARK 465 SER O 192 REMARK 465 SER O 193 REMARK 465 LEU O 209 REMARK 465 SER O 210 REMARK 470 REMARK 470 MISSING ATOM REMARK 470 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 470 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 470 I=INSERTION CODE): REMARK 470 M RES CSSEQI ATOMS REMARK 470 LYS A 69 CG CD CE NZ REMARK 470 LYS B 69 CG CD CE NZ REMARK 470 LYS C 69 CG CD CE NZ REMARK 470 LYS D 69 CG CD CE NZ REMARK 470 LYS E 69 CG CD CE NZ REMARK 470 LYS F 124 CG CD CE NZ REMARK 470 LYS F 152 CG CD CE NZ REMARK 470 MET G 144 CG SD CE REMARK 470 LYS G 214 CG CD CE NZ REMARK 470 LYS H 43 CG CD CE NZ REMARK 470 LYS H 63 CG CD CE NZ REMARK 470 LYS I 218 CG CD CE NZ REMARK 470 LYS J 217 CG CD CE NZ REMARK 470 LYS J 218 CG CD CE NZ REMARK 470 VAL J 220 CG1 CG2 REMARK 470 ARG K 186 CG CD NE CZ NH1 NH2 REMARK 470 ARG K 190 CG CD NE CZ NH1 NH2 REMARK 470 GLU M 126 CG CD OE1 OE2 REMARK 470 LYS M 132 CG CD CE NZ REMARK 470 ARG M 186 CG CD NE CZ NH1 NH2 REMARK 470 GLN N 111 CG CD OE1 NE2 REMARK 470 LYS N 113 CG CD CE NZ REMARK 470 PHE N 121 CG CD1 CD2 CE1 CE2 CZ REMARK 470 GLN N 170 CG CD OE1 NE2 REMARK 470 LYS N 174 CG CD CE NZ REMARK 470 TYR N 175 CG CD1 CD2 CE1 CE2 CZ OH REMARK 470 MET N 176 CG SD CE REMARK 470 GLU O 129 CG CD OE1 OE2 REMARK 470 LYS O 132 CG CD CE NZ 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 E 185 C2 NAG E 400 1.98 REMARK 500 ND2 ASN B 185 C2 NAG B 400 2.12 REMARK 500 ND2 ASN C 185 C2 NAG C 400 2.14 REMARK 500 OH TYR C 120 OD1 ASP D 104 2.19 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 LYS A 41 67.80 31.97 REMARK 500 MET A 47 70.96 41.99 REMARK 500 TYR A 66 -30.73 -131.62 REMARK 500 VAL A 68 -102.44 54.00 REMARK 500 ASP A 71 2.63 58.20 REMARK 500 ASP A 89 48.80 -75.74 REMARK 500 ASP A 104 -48.72 72.15 REMARK 500 TYR A 137 -75.51 -8.67 REMARK 500 MET A 139 67.31 -111.43 REMARK 500 SER A 166 74.05 43.93 REMARK 500 LEU A 220 -62.88 -134.11 REMARK 500 LYS B 41 67.89 32.08 REMARK 500 MET B 47 71.02 42.19 REMARK 500 TYR B 66 -30.77 -131.50 REMARK 500 VAL B 68 -102.49 54.18 REMARK 500 ASP B 71 2.56 58.19 REMARK 500 ASP B 89 48.46 -75.89 REMARK 500 ASP B 104 -50.26 71.34 REMARK 500 TYR B 137 -74.08 -10.30 REMARK 500 MET B 139 67.00 -111.72 REMARK 500 SER B 166 74.34 43.50 REMARK 500 LEU B 220 -62.93 -134.22 REMARK 500 LYS C 41 67.93 32.14 REMARK 500 MET C 47 71.29 41.69 REMARK 500 TYR C 66 -30.80 -132.23 REMARK 500 VAL C 68 -102.89 54.09 REMARK 500 ASP C 71 3.01 58.55 REMARK 500 ASP C 89 48.69 -76.11 REMARK 500 ASP C 104 -50.51 71.71 REMARK 500 TYR C 137 -74.30 -9.68 REMARK 500 MET C 139 66.93 -111.39 REMARK 500 SER C 166 74.14 44.04 REMARK 500 LEU C 220 -62.78 -133.97 REMARK 500 LYS D 41 67.71 32.13 REMARK 500 MET D 47 71.43 42.16 REMARK 500 TYR D 66 -30.61 -131.59 REMARK 500 VAL D 68 -102.99 54.24 REMARK 500 ASP D 71 2.63 58.78 REMARK 500 ASP D 89 48.89 -75.62 REMARK 500 ASP D 104 -50.45 71.91 REMARK 500 TYR D 137 -74.10 -9.91 REMARK 500 MET D 139 67.41 -111.73 REMARK 500 SER D 166 73.68 43.81 REMARK 500 LEU D 220 -62.64 -134.52 REMARK 500 LYS E 41 67.75 32.18 REMARK 500 MET E 47 70.94 42.11 REMARK 500 TYR E 66 -30.77 -131.51 REMARK 500 VAL E 68 -102.86 54.31 REMARK 500 ASP E 71 2.82 58.10 REMARK 500 ASP E 89 48.36 -75.88 REMARK 500 REMARK 500 THIS ENTRY HAS 146 RAMACHANDRAN OUTLIERS. REMARK 500 REMARK 500 REMARK: NULL REMARK 610 REMARK 610 MISSING HETEROATOM REMARK 610 THE FOLLOWING RESIDUES HAVE MISSING ATOMS (M=MODEL NUMBER; REMARK 610 RES=RESIDUE NAME; C=CHAIN IDENTIFIER; SSEQ=SEQUENCE NUMBER; REMARK 610 I=INSERTION CODE): REMARK 610 M RES C SSEQI REMARK 610 LMT A 404 REMARK 610 LMT B 404 REMARK 610 LMT A 405 REMARK 800 REMARK 800 SITE REMARK 800 SITE_IDENTIFIER: AC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GLU A 401 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GLU B 401 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GLU C 401 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GLU D 401 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE GLU E 401 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG B 400 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG C 400 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE NAG E 400 REMARK 800 REMARK 800 SITE_IDENTIFIER: AC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IVM A 402 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IVM B 403 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IVM D 402 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC3 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IVM E 402 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC4 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE IVM A 403 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC5 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE LMT A 404 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC6 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE LMT B 404 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC7 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE LMT A 405 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC8 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE OCT D 403 REMARK 800 REMARK 800 SITE_IDENTIFIER: BC9 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE OCT E 403 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC1 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE OCT B 405 REMARK 800 REMARK 800 SITE_IDENTIFIER: CC2 REMARK 800 EVIDENCE_CODE: SOFTWARE REMARK 800 SITE_DESCRIPTION: BINDING SITE FOR RESIDUE UND B 406 REMARK 900 REMARK 900 RELATED ENTRIES REMARK 900 RELATED ID: 3RHW RELATED DB: PDB REMARK 900 THE SAME PROTEIN BUT IN THE ABSENCE OF THE LIGAND GLUTAMATE REMARK 900 RELATED ID: 3RI5 RELATED DB: PDB REMARK 900 THE SAME PROTEIN BUT IN THE PRESENCE OF THE LIGAND REMARK 900 PICROTOXIN AND IN THE ABSENCE OF THE LIGAND GLUTAMATE REMARK 900 RELATED ID: 3RIA RELATED DB: PDB REMARK 900 THE SAME PROTEIN BUT IN THE PRESENCE OF IODIDE AND IN THE REMARK 900 ABSENCE OF THE LIGAND GLUTAMATE