HEADER IMMUNE SYSTEM 02-DEC-21 7T1X TITLE CRYSTAL STRUCTURE OF HUMAN FAB A194-01 IN COMPLEX WITH ITS SYNTHETIC TITLE 2 HEPTASACCHARIDE ARA6-MAN EPITOPE (BSI110888) COMPND MOL_ID: 1; COMPND 2 MOLECULE: FAB A194-01 HEAVY CHAIN; COMPND 3 CHAIN: H, H2, H3, H4, H5; COMPND 4 ENGINEERED: YES; COMPND 5 MOL_ID: 2; COMPND 6 MOLECULE: FAB A194-01 LIGHT CHAIN; COMPND 7 CHAIN: L, L2, L3, L4, L5; COMPND 8 ENGINEERED: YES SOURCE MOL_ID: 1; SOURCE 2 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 3 ORGANISM_COMMON: HUMAN; SOURCE 4 ORGANISM_TAXID: 9606; SOURCE 5 EXPRESSION_SYSTEM: HOMO SAPIENS; SOURCE 6 EXPRESSION_SYSTEM_COMMON: HUMAN; SOURCE 7 EXPRESSION_SYSTEM_TAXID: 9606; SOURCE 8 EXPRESSION_SYSTEM_STRAIN: EXPI293; SOURCE 9 EXPRESSION_SYSTEM_VECTOR_TYPE: PLASMID; SOURCE 10 EXPRESSION_SYSTEM_PLASMID: HOSAA.20194.B.K13; SOURCE 11 MOL_ID: 2; SOURCE 12 ORGANISM_SCIENTIFIC: HOMO SAPIENS; SOURCE 13 ORGANISM_COMMON: HUMAN; SOURCE 14 ORGANISM_TAXID: 9606; SOURCE 15 EXPRESSION_SYSTEM: HOMO SAPIENS; SOURCE 16 EXPRESSION_SYSTEM_COMMON: HUMAN; SOURCE 17 EXPRESSION_SYSTEM_TAXID: 9606; SOURCE 18 EXPRESSION_SYSTEM_STRAIN: EXPI293 KEYWDS SSGCID, TUBERCULOSIS INFECTION, DIAGNOSTIC ANTIBODY, A194-01, ARA6- KEYWDS 2 MAN HEPTASACCHARIDE, LIPOARABINOMANNAN, MANLAM, STRUCTURAL GENOMICS, KEYWDS 3 SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE, IMMUNE KEYWDS 4 SYSTEM EXPDTA X-RAY DIFFRACTION AUTHOR SEATTLE STRUCTURAL GENOMICS CENTER FOR INFECTIOUS DISEASE (SSGCID) JRNL AUTH J.ABENDROTH,D.FOX III,A.PINTER,A.CHOUDHARY,W.J.HONNEN, JRNL AUTH 2 T.LOWARY,P.S.HORANYI,D.D.LORIMER,T.E.EDWARDS JRNL TITL CRYSTAL STRUCTURE OF HUMAN FAB A194-01 IN COMPLEX WITH ITS JRNL TITL 2 SYNTHETIC HEPTASACCHARIDE ARA6-MAN EPITOPE (BSI110888) JRNL REF TO BE PUBLISHED JRNL REFN REMARK 2 REMARK 2 RESOLUTION. 2.60 ANGSTROMS. REMARK 3 REMARK 3 REFINEMENT. REMARK 3 PROGRAM : PHENIX 1.18RC1 3776 REMARK 3 AUTHORS : PAUL ADAMS,PAVEL AFONINE,VINCENT CHEN,IAN REMARK 3 : DAVIS,KRESHNA GOPAL,RALF GROSSE-KUNSTLEVE, REMARK 3 : LI-WEI HUNG,ROBERT IMMORMINO,TOM IOERGER, REMARK 3 : AIRLIE MCCOY,ERIK MCKEE,NIGEL MORIARTY, REMARK 3 : REETAL PAI,RANDY READ,JANE RICHARDSON, REMARK 3 : DAVID RICHARDSON,TOD ROMO,JIM SACCHETTINI, REMARK 3 : NICHOLAS SAUTER,JACOB SMITH,LAURENT REMARK 3 : STORONI,TOM TERWILLIGER,PETER ZWART REMARK 3 REMARK 3 REFINEMENT TARGET : GEOSTD + MONOMER LIBRARY + CDL V1.2 REMARK 3 REMARK 3 DATA USED IN REFINEMENT. REMARK 3 RESOLUTION RANGE HIGH (ANGSTROMS) : 2.60 REMARK 3 RESOLUTION RANGE LOW (ANGSTROMS) : 28.03 REMARK 3 MIN(FOBS/SIGMA_FOBS) : 1.350 REMARK 3 COMPLETENESS FOR RANGE (%) : 99.4 REMARK 3 NUMBER OF REFLECTIONS : 87524 REMARK 3 REMARK 3 FIT TO DATA USED IN REFINEMENT. REMARK 3 R VALUE (WORKING + TEST SET) : 0.161 REMARK 3 R VALUE (WORKING SET) : 0.159 REMARK 3 FREE R VALUE : 0.216 REMARK 3 FREE R VALUE TEST SET SIZE (%) : 2.330 REMARK 3 FREE R VALUE TEST SET COUNT : 2039 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 28.0300 - 6.3900 0.98 5715 141 0.1394 0.1729 REMARK 3 2 6.3900 - 5.0800 1.00 5746 136 0.1291 0.1830 REMARK 3 3 5.0800 - 4.4400 1.00 5740 150 0.1008 0.1518 REMARK 3 4 4.4400 - 4.0400 1.00 5728 142 0.1156 0.1577 REMARK 3 5 4.0400 - 3.7500 1.00 5723 127 0.1408 0.2061 REMARK 3 6 3.7500 - 3.5300 1.00 5751 132 0.1525 0.2365 REMARK 3 7 3.5300 - 3.3500 1.00 5716 138 0.1669 0.2060 REMARK 3 8 3.3500 - 3.2100 1.00 5702 124 0.1827 0.2609 REMARK 3 9 3.2100 - 3.0800 1.00 5707 153 0.1922 0.2757 REMARK 3 10 3.0800 - 2.9800 1.00 5714 132 0.2045 0.2531 REMARK 3 11 2.9800 - 2.8800 1.00 5702 142 0.2087 0.2695 REMARK 3 12 2.8800 - 2.8000 1.00 5760 134 0.2178 0.2923 REMARK 3 13 2.8000 - 2.7300 1.00 5695 146 0.2246 0.2941 REMARK 3 14 2.7300 - 2.6600 1.00 5680 116 0.2481 0.2894 REMARK 3 15 2.6600 - 2.6000 0.95 5406 126 0.2708 0.3320 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 : NULL REMARK 3 B_SOL : NULL REMARK 3 REMARK 3 ERROR ESTIMATES. REMARK 3 COORDINATE ERROR (MAXIMUM-LIKELIHOOD BASED) : 0.328 REMARK 3 PHASE ERROR (DEGREES, MAXIMUM-LIKELIHOOD BASED) : 22.836 REMARK 3 REMARK 3 B VALUES. REMARK 3 FROM WILSON PLOT (A**2) : 39.43 REMARK 3 MEAN B VALUE (OVERALL, A**2) : 48.55 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 : 0.006 16867 REMARK 3 ANGLE : 0.996 22985 REMARK 3 CHIRALITY : 0.059 2668 REMARK 3 PLANARITY : 0.006 2896 REMARK 3 DIHEDRAL : 17.913 5958 REMARK 3 REMARK 3 TLS DETAILS REMARK 3 NUMBER OF TLS GROUPS : 68 REMARK 3 TLS GROUP : 1 REMARK 3 SELECTION: CHAIN 'L5' AND (RESID 91 THROUGH 112 ) REMARK 3 ORIGIN FOR THE GROUP (A): 18.0526 13.8721 7.4894 REMARK 3 T TENSOR REMARK 3 T11: 0.3083 T22: 0.5266 REMARK 3 T33: 0.2739 T12: -0.0423 REMARK 3 T13: -0.0891 T23: -0.0009 REMARK 3 L TENSOR REMARK 3 L11: 0.7065 L22: 2.2475 REMARK 3 L33: 2.4018 L12: 0.2822 REMARK 3 L13: 0.2775 L23: 1.5688 REMARK 3 S TENSOR REMARK 3 S11: 0.0803 S12: -0.3686 S13: 0.1474 REMARK 3 S21: 0.3772 S22: -0.1483 S23: -0.0603 REMARK 3 S31: 0.3694 S32: -0.2199 S33: 0.0619 REMARK 3 TLS GROUP : 2 REMARK 3 SELECTION: CHAIN 'L5' AND (RESID 113 THROUGH 149 ) REMARK 3 ORIGIN FOR THE GROUP (A): -0.5462 26.5551 28.1085 REMARK 3 T TENSOR REMARK 3 T11: 0.4746 T22: 0.8380 REMARK 3 T33: 0.4912 T12: 0.0712 REMARK 3 T13: 0.0696 T23: -0.2024 REMARK 3 L TENSOR REMARK 3 L11: 6.5118 L22: 1.7025 REMARK 3 L33: 2.5720 L12: 1.5960 REMARK 3 L13: -1.9188 L23: -0.3747 REMARK 3 S TENSOR REMARK 3 S11: -0.3543 S12: -0.8982 S13: 0.2086 REMARK 3 S21: 0.4794 S22: -0.1066 S23: 0.4667 REMARK 3 S31: 0.0867 S32: -0.1360 S33: 0.4502 REMARK 3 TLS GROUP : 3 REMARK 3 SELECTION: CHAIN 'L5' AND (RESID 150 THROUGH 173 ) REMARK 3 ORIGIN FOR THE GROUP (A): 6.054822.999533 25.0667 REMARK 3 T TENSOR REMARK 3 T11: 0.5606 T22: 0.8292 REMARK 3 T33: 0.3435 T12: 0.0939 REMARK 3 T13: -0.0667 T23: -0.0649 REMARK 3 L TENSOR REMARK 3 L11: 2.2500 L22: 1.8922 REMARK 3 L33: 1.4801 L12: 1.0751 REMARK 3 L13: -0.6322 L23: -0.2148 REMARK 3 S TENSOR REMARK 3 S11: -0.2056 S12: -0.7174 S13: 0.1866 REMARK 3 S21: 0.6245 S22: 0.1618 S23: -0.0058 REMARK 3 S31: 0.0410 S32: 0.0741 S33: -0.1128 REMARK 3 TLS GROUP : 4 REMARK 3 SELECTION: CHAIN 'L5' AND (RESID 174 THROUGH 196 ) REMARK 3 ORIGIN FOR THE GROUP (A): -6.1093 23.9111 34.7968 REMARK 3 T TENSOR REMARK 3 T11: 0.5822 T22: 1.0543 REMARK 3 T33: 0.4344 T12: -0.0342 REMARK 3 T13: 0.1601 T23: -0.1228 REMARK 3 L TENSOR REMARK 3 L11: 1.3894 L22: 2.4575 REMARK 3 L33: 0.6275 L12: 0.6590 REMARK 3 L13: 0.8535 L23: -0.0965 REMARK 3 S TENSOR REMARK 3 S11: 0.1121 S12: -1.3466 S13: 0.3928 REMARK 3 S21: 0.5309 S22: 0.1087 S23: 0.5872 REMARK 3 S31: 0.1894 S32: 0.7686 S33: -0.1327 REMARK 3 TLS GROUP : 5 REMARK 3 SELECTION: CHAIN 'L5' AND (RESID 197 THROUGH 212 ) REMARK 3 ORIGIN FOR THE GROUP (A): 4.2915 31.2594 35.3666 REMARK 3 T TENSOR REMARK 3 T11: 0.6498 T22: 1.3662 REMARK 3 T33: 0.5797 T12: -0.0134 REMARK 3 T13: 0.1290 T23: -0.4370 REMARK 3 L TENSOR REMARK 3 L11: 0.2409 L22: 1.8429 REMARK 3 L33: 0.6865 L12: 0.6406 REMARK 3 L13: 0.0383 L23: -0.1664 REMARK 3 S TENSOR REMARK 3 S11: 0.1614 S12: -1.2942 S13: 0.8300 REMARK 3 S21: 0.6128 S22: -0.1875 S23: 0.4106 REMARK 3 S31: 0.2925 S32: 0.5477 S33: -0.1659 REMARK 3 TLS GROUP : 6 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 1 THROUGH 17 ) REMARK 3 ORIGIN FOR THE GROUP (A): -7.4059 -11.0495 -59.2823 REMARK 3 T TENSOR REMARK 3 T11: 0.2749 T22: 0.2392 REMARK 3 T33: 0.1540 T12: -0.0551 REMARK 3 T13: 0.0092 T23: -0.0628 REMARK 3 L TENSOR REMARK 3 L11: 2.0209 L22: 7.5369 REMARK 3 L33: 5.0284 L12: 0.3939 REMARK 3 L13: 1.3985 L23: -4.0502 REMARK 3 S TENSOR REMARK 3 S11: -0.0868 S12: 0.0875 S13: -0.4527 REMARK 3 S21: 0.3868 S22: 0.1747 S23: 0.7957 REMARK 3 S31: 0.3653 S32: -0.4316 S33: -0.0828 REMARK 3 TLS GROUP : 7 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 18 THROUGH 108 ) REMARK 3 ORIGIN FOR THE GROUP (A): -0.6095 -2.8264 -63.6995 REMARK 3 T TENSOR REMARK 3 T11: 0.2692 T22: 0.2209 REMARK 3 T33: 0.1608 T12: 0.0444 REMARK 3 T13: 0.0413 T23: -0.0375 REMARK 3 L TENSOR REMARK 3 L11: 1.1323 L22: 4.1028 REMARK 3 L33: 1.7447 L12: -0.2790 REMARK 3 L13: 0.4025 L23: -0.7502 REMARK 3 S TENSOR REMARK 3 S11: 0.1015 S12: 0.0959 S13: -0.0900 REMARK 3 S21: -0.2004 S22: -0.0432 S23: 0.0173 REMARK 3 S31: 0.1079 S32: 0.0611 S33: -0.0568 REMARK 3 TLS GROUP : 8 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 109 THROUGH 142 ) REMARK 3 ORIGIN FOR THE GROUP (A): -12.4185 -13.7431 -46.0823 REMARK 3 T TENSOR REMARK 3 T11: 0.2977 T22: 0.2532 REMARK 3 T33: 0.2789 T12: -0.0540 REMARK 3 T13: -0.0415 T23: -0.0335 REMARK 3 L TENSOR REMARK 3 L11: 1.3853 L22: 1.9935 REMARK 3 L33: 1.7376 L12: 0.0339 REMARK 3 L13: -1.3826 L23: -0.7950 REMARK 3 S TENSOR REMARK 3 S11: 0.0051 S12: -0.0197 S13: -0.1353 REMARK 3 S21: -0.0023 S22: 0.0426 S23: 0.3182 REMARK 3 S31: 0.2312 S32: -0.1439 S33: -0.0358 REMARK 3 TLS GROUP : 9 REMARK 3 SELECTION: CHAIN 'H' AND (RESID 143 THROUGH 222 ) REMARK 3 ORIGIN FOR THE GROUP (A): -20.2304 -12.3502 -38.2416 REMARK 3 T TENSOR REMARK 3 T11: 0.3006 T22: 0.2629 REMARK 3 T33: 0.2874 T12: -0.0782 REMARK 3 T13: -0.0235 T23: -0.0106 REMARK 3 L TENSOR REMARK 3 L11: 4.5595 L22: 6.6163 REMARK 3 L33: 3.8636 L12: -0.9397 REMARK 3 L13: -0.6242 L23: 1.8157 REMARK 3 S TENSOR REMARK 3 S11: -0.0676 S12: 0.0173 S13: -0.1720 REMARK 3 S21: -0.2075 S22: -0.2601 S23: 0.5849 REMARK 3 S31: 0.0854 S32: -0.5099 S33: 0.3305 REMARK 3 TLS GROUP : 10 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 1 THROUGH 25 ) REMARK 3 ORIGIN FOR THE GROUP (A): 7.8077 9.2412 -41.0978 REMARK 3 T TENSOR REMARK 3 T11: 0.1879 T22: 0.2384 REMARK 3 T33: 0.2937 T12: -0.0026 REMARK 3 T13: -0.0641 T23: -0.0010 REMARK 3 L TENSOR REMARK 3 L11: 6.3615 L22: 1.3815 REMARK 3 L33: 7.0164 L12: -0.0084 REMARK 3 L13: -4.4747 L23: -0.1161 REMARK 3 S TENSOR REMARK 3 S11: -0.0468 S12: -0.0743 S13: -0.3602 REMARK 3 S21: 0.1468 S22: -0.1687 S23: -0.1613 REMARK 3 S31: 0.2984 S32: -0.0149 S33: 0.3730 REMARK 3 TLS GROUP : 11 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 26 THROUGH 75 ) REMARK 3 ORIGIN FOR THE GROUP (A): 2.8081 12.9177 -49.9910 REMARK 3 T TENSOR REMARK 3 T11: 0.2137 T22: 0.1703 REMARK 3 T33: 0.1449 T12: -0.0063 REMARK 3 T13: -0.0071 T23: 0.0030 REMARK 3 L TENSOR REMARK 3 L11: 2.5936 L22: 4.5308 REMARK 3 L33: 2.9854 L12: -0.1104 REMARK 3 L13: 0.6213 L23: 0.8184 REMARK 3 S TENSOR REMARK 3 S11: 0.0583 S12: -0.0188 S13: -0.0127 REMARK 3 S21: 0.0387 S22: -0.0869 S23: 0.0186 REMARK 3 S31: 0.1376 S32: -0.0966 S33: 0.0298 REMARK 3 TLS GROUP : 12 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 76 THROUGH 100 ) REMARK 3 ORIGIN FOR THE GROUP (A): 2.5574 7.5913 -48.8467 REMARK 3 T TENSOR REMARK 3 T11: 0.1501 T22: 0.2127 REMARK 3 T33: 0.1822 T12: 0.0212 REMARK 3 T13: 0.0053 T23: 0.0039 REMARK 3 L TENSOR REMARK 3 L11: 1.5147 L22: 2.7283 REMARK 3 L33: 7.8231 L12: 0.3911 REMARK 3 L13: -1.5871 L23: 0.8289 REMARK 3 S TENSOR REMARK 3 S11: -0.0054 S12: 0.1504 S13: 0.0284 REMARK 3 S21: 0.0086 S22: -0.0993 S23: -0.0297 REMARK 3 S31: 0.0437 S32: -0.0579 S33: 0.0985 REMARK 3 TLS GROUP : 13 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 101 THROUGH 112 ) REMARK 3 ORIGIN FOR THE GROUP (A): -4.6025 5.3956 -29.0023 REMARK 3 T TENSOR REMARK 3 T11: 0.2687 T22: 0.2387 REMARK 3 T33: 0.2425 T12: -0.0489 REMARK 3 T13: -0.0108 T23: -0.0084 REMARK 3 L TENSOR REMARK 3 L11: 6.5703 L22: 2.2942 REMARK 3 L33: 7.3435 L12: 3.7808 REMARK 3 L13: -6.4540 L23: -4.0655 REMARK 3 S TENSOR REMARK 3 S11: 0.1191 S12: 0.1736 S13: 0.4145 REMARK 3 S21: 0.0914 S22: 0.1769 S23: 0.2385 REMARK 3 S31: 0.2141 S32: -0.1450 S33: -0.1535 REMARK 3 TLS GROUP : 14 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 113 THROUGH 149 ) REMARK 3 ORIGIN FOR THE GROUP (A): -14.1725 -14.4256 -25.6191 REMARK 3 T TENSOR REMARK 3 T11: 0.2998 T22: 0.2850 REMARK 3 T33: 0.2574 T12: -0.0582 REMARK 3 T13: 0.0682 T23: 0.0017 REMARK 3 L TENSOR REMARK 3 L11: 4.8573 L22: 8.4009 REMARK 3 L33: 3.5413 L12: 3.6700 REMARK 3 L13: 1.6758 L23: 2.0797 REMARK 3 S TENSOR REMARK 3 S11: 0.0153 S12: -0.0836 S13: -0.2274 REMARK 3 S21: -0.0452 S22: -0.0699 S23: 0.0935 REMARK 3 S31: 0.3673 S32: -0.2304 S33: 0.0484 REMARK 3 TLS GROUP : 15 REMARK 3 SELECTION: CHAIN 'L' AND (RESID 150 THROUGH 212 ) REMARK 3 ORIGIN FOR THE GROUP (A): -11.9384 -14.6337 -22.5383 REMARK 3 T TENSOR REMARK 3 T11: 0.4862 T22: 0.3192 REMARK 3 T33: 0.3254 T12: -0.0745 REMARK 3 T13: 0.0128 T23: 0.0392 REMARK 3 L TENSOR REMARK 3 L11: 1.6352 L22: 6.3985 REMARK 3 L33: 1.2439 L12: 1.7177 REMARK 3 L13: -0.4518 L23: 0.1642 REMARK 3 S TENSOR REMARK 3 S11: 0.1730 S12: -0.3035 S13: -0.3644 REMARK 3 S21: 0.4828 S22: -0.1803 S23: 0.0229 REMARK 3 S31: 0.6813 S32: -0.1049 S33: 0.0103 REMARK 3 TLS GROUP : 16 REMARK 3 SELECTION: CHAIN 'H2' AND (RESID 1 THROUGH 17 ) REMARK 3 ORIGIN FOR THE GROUP (A): -32.0805 6.7526 -7.3358 REMARK 3 T TENSOR REMARK 3 T11: 0.3499 T22: 0.3710 REMARK 3 T33: 0.2735 T12: -0.0594 REMARK 3 T13: -0.1331 T23: 0.0936 REMARK 3 L TENSOR REMARK 3 L11: 4.4831 L22: 4.1334 REMARK 3 L33: 3.2166 L12: -2.6910 REMARK 3 L13: -1.0432 L23: 0.6039 REMARK 3 S TENSOR REMARK 3 S11: -0.0094 S12: 0.3331 S13: -0.4120 REMARK 3 S21: -0.3287 S22: -0.0173 S23: -0.0066 REMARK 3 S31: 0.1587 S32: -0.0265 S33: 0.2157 REMARK 3 TLS GROUP : 17 REMARK 3 SELECTION: CHAIN 'H2' AND (RESID 18 THROUGH 33 ) REMARK 3 ORIGIN FOR THE GROUP (A): -42.5313 13.6674 -8.1572 REMARK 3 T TENSOR REMARK 3 T11: 0.2743 T22: 0.4912 REMARK 3 T33: 0.3549 T12: -0.0128 REMARK 3 T13: -0.0674 T23: 0.0285 REMARK 3 L TENSOR REMARK 3 L11: 4.2652 L22: 4.1258 REMARK 3 L33: 2.8602 L12: -1.1249 REMARK 3 L13: -1.9451 L23: 0.7850 REMARK 3 S TENSOR REMARK 3 S11: 0.1729 S12: 0.5426 S13: -0.0092 REMARK 3 S21: -0.2226 S22: -0.2984 S23: 0.5545 REMARK 3 S31: 0.0065 S32: -0.1012 S33: 0.1366 REMARK 3 TLS GROUP : 18 REMARK 3 SELECTION: CHAIN 'H2' AND (RESID 34 THROUGH 57 ) REMARK 3 ORIGIN FOR THE GROUP (A): -33.2865 17.6560 -0.5824 REMARK 3 T TENSOR REMARK 3 T11: 0.3143 T22: 0.3489 REMARK 3 T33: 0.3123 T12: -0.0248 REMARK 3 T13: -0.0884 T23: 0.0758 REMARK 3 L TENSOR REMARK 3 L11: 2.4661 L22: 4.7002 REMARK 3 L33: 2.4840 L12: -1.2063 REMARK 3 L13: -1.1082 L23: 0.1255 REMARK 3 S TENSOR REMARK 3 S11: -0.1708 S12: 0.0432 S13: 0.3571 REMARK 3 S21: 0.1484 S22: -0.0405 S23: -0.2810 REMARK 3 S31: -0.0936 S32: 0.1966 S33: 0.0970 REMARK 3 TLS GROUP : 19 REMARK 3 SELECTION: CHAIN 'H2' AND (RESID 58 THROUGH 76 ) REMARK 3 ORIGIN FOR THE GROUP (A): -31.5138 20.4945 -8.0776 REMARK 3 T TENSOR REMARK 3 T11: 0.3249 T22: 0.3527 REMARK 3 T33: 0.3807 T12: -0.0630 REMARK 3 T13: -0.0754 T23: 0.1295 REMARK 3 L TENSOR REMARK 3 L11: 2.5634 L22: 4.2790 REMARK 3 L33: 2.0320 L12: -1.8943 REMARK 3 L13: -1.2912 L23: -0.2681 REMARK 3 S TENSOR REMARK 3 S11: -0.0849 S12: 0.1181 S13: 0.2565 REMARK 3 S21: -0.3185 S22: 0.0406 S23: -0.3130 REMARK 3 S31: -0.1276 S32: 0.2889 S33: 0.0560 REMARK 3 TLS GROUP : 20 REMARK 3 SELECTION: CHAIN 'H2' AND (RESID 77 THROUGH 91 ) REMARK 3 ORIGIN FOR THE GROUP (A): -26.7333 14.0465 -7.9826 REMARK 3 T TENSOR REMARK 3 T11: 0.3642 T22: 0.4464 REMARK 3 T33: 0.3944 T12: -0.0425 REMARK 3 T13: -0.0880 T23: 0.1157 REMARK 3 L TENSOR REMARK 3 L11: 3.8623 L22: 4.5902 REMARK 3 L33: 2.3849 L12: -2.3129 REMARK 3 L13: -1.6168 L23: -0.5776 REMARK 3 S TENSOR REMARK 3 S11: -0.0622 S12: 0.0838 S13: 0.4503 REMARK 3 S21: -0.0520 S22: -0.1051 S23: -0.6268 REMARK 3 S31: 0.1704 S32: 0.5014 S33: 0.1335 REMARK 3 TLS GROUP : 21 REMARK 3 SELECTION: CHAIN 'H2' AND (RESID 92 THROUGH 119 ) REMARK 3 ORIGIN FOR THE GROUP (A): -38.9565 14.5385 0.4324 REMARK 3 T TENSOR REMARK 3 T11: 0.2694 T22: 0.3929 REMARK 3 T33: 0.3279 T12: -0.0566 REMARK 3 T13: -0.0730 T23: 0.0599 REMARK 3 L TENSOR REMARK 3 L11: 3.0504 L22: 3.4983 REMARK 3 L33: 2.1049 L12: -1.2811 REMARK 3 L13: -1.1914 L23: 0.4201 REMARK 3 S TENSOR REMARK 3 S11: -0.1920 S12: 0.0485 S13: -0.0288 REMARK 3 S21: 0.2421 S22: 0.0262 S23: 0.1980 REMARK 3 S31: 0.0759 S32: 0.1229 S33: 0.1352 REMARK 3 TLS GROUP : 22 REMARK 3 SELECTION: CHAIN 'H2' AND (RESID 120 THROUGH 142 ) REMARK 3 ORIGIN FOR THE GROUP (A): -22.2825 -14.8976 -0.1773 REMARK 3 T TENSOR REMARK 3 T11: 0.4789 T22: 0.4656 REMARK 3 T33: 0.4277 T12: -0.1117 REMARK 3 T13: 0.0837 T23: -0.0511 REMARK 3 L TENSOR REMARK 3 L11: 5.3988 L22: 4.0110 REMARK 3 L33: 2.5369 L12: 0.8459 REMARK 3 L13: -1.0017 L23: -0.1733 REMARK 3 S TENSOR REMARK 3 S11: -0.4400 S12: 0.4873 S13: -0.6363 REMARK 3 S21: -0.3949 S22: 0.2935 S23: -0.1380 REMARK 3 S31: 0.9180 S32: -0.4867 S33: 0.3119 REMARK 3 TLS GROUP : 23 REMARK 3 SELECTION: CHAIN 'H2' AND (RESID 143 THROUGH 165 ) REMARK 3 ORIGIN FOR THE GROUP (A): -28.0222 -12.4885 2.3122 REMARK 3 T TENSOR REMARK 3 T11: 0.4338 T22: 0.5150 REMARK 3 T33: 0.3029 T12: -0.1514 REMARK 3 T13: 0.0453 T23: -0.0026 REMARK 3 L TENSOR REMARK 3 L11: 5.4929 L22: 5.5049 REMARK 3 L33: 3.5144 L12: 1.4485 REMARK 3 L13: -1.6748 L23: -1.9709 REMARK 3 S TENSOR REMARK 3 S11: -0.3429 S12: 0.4103 S13: -0.2155 REMARK 3 S21: -0.1826 S22: 0.4272 S23: 0.4313 REMARK 3 S31: 0.5269 S32: -0.8253 S33: 0.0547 REMARK 3 TLS GROUP : 24 REMARK 3 SELECTION: CHAIN 'H2' AND (RESID 166 THROUGH 211 ) REMARK 3 ORIGIN FOR THE GROUP (A): -29.5795 -14.3435 4.9551 REMARK 3 T TENSOR REMARK 3 T11: 0.4583 T22: 0.4959 REMARK 3 T33: 0.4574 T12: -0.1809 REMARK 3 T13: 0.1228 T23: -0.0457 REMARK 3 L TENSOR REMARK 3 L11: 4.7730 L22: 5.0193 REMARK 3 L33: 2.8774 L12: 1.6672 REMARK 3 L13: -1.0337 L23: -1.7264 REMARK 3 S TENSOR REMARK 3 S11: -0.2264 S12: 0.3599 S13: -0.5408 REMARK 3 S21: -0.0381 S22: 0.0921 S23: 0.4816 REMARK 3 S31: 0.6022 S32: -0.6890 S33: 0.0052 REMARK 3 TLS GROUP : 25 REMARK 3 SELECTION: CHAIN 'H2' AND (RESID 212 THROUGH 222 ) REMARK 3 ORIGIN FOR THE GROUP (A): -29.7877 -19.7686 -2.7241 REMARK 3 T TENSOR REMARK 3 T11: 0.8230 T22: 0.6473 REMARK 3 T33: 0.4970 T12: -0.3509 REMARK 3 T13: 0.1115 T23: -0.1802 REMARK 3 L TENSOR REMARK 3 L11: 6.3762 L22: 9.3361 REMARK 3 L33: 5.8840 L12: 1.3090 REMARK 3 L13: -1.3011 L23: -4.1738 REMARK 3 S TENSOR REMARK 3 S11: -0.4905 S12: 0.7601 S13: -0.7695 REMARK 3 S21: -1.0159 S22: 0.4487 S23: 0.4916 REMARK 3 S31: 1.1165 S32: -0.7378 S33: 0.1257 REMARK 3 TLS GROUP : 26 REMARK 3 SELECTION: CHAIN 'L2' AND (RESID 1 THROUGH 38 ) REMARK 3 ORIGIN FOR THE GROUP (A): -33.6615 17.5271 19.3030 REMARK 3 T TENSOR REMARK 3 T11: 0.3793 T22: 0.4196 REMARK 3 T33: 0.4073 T12: -0.0358 REMARK 3 T13: -0.1469 T23: 0.0296 REMARK 3 L TENSOR REMARK 3 L11: 1.2720 L22: 2.1709 REMARK 3 L33: 1.4764 L12: -0.6956 REMARK 3 L13: -0.2748 L23: 0.8956 REMARK 3 S TENSOR REMARK 3 S11: -0.1694 S12: -0.1198 S13: 0.1936 REMARK 3 S21: 0.0880 S22: -0.0633 S23: -0.4094 REMARK 3 S31: -0.2198 S32: 0.1839 S33: 0.1892 REMARK 3 TLS GROUP : 27 REMARK 3 SELECTION: CHAIN 'L2' AND (RESID 39 THROUGH 75 ) REMARK 3 ORIGIN FOR THE GROUP (A): -42.0626 14.9017 17.1923 REMARK 3 T TENSOR REMARK 3 T11: 0.3399 T22: 0.3155 REMARK 3 T33: 0.3352 T12: -0.0675 REMARK 3 T13: -0.1024 T23: 0.0224 REMARK 3 L TENSOR REMARK 3 L11: 2.3539 L22: 2.8494 REMARK 3 L33: 4.1429 L12: -1.4169 REMARK 3 L13: -0.6649 L23: -1.1005 REMARK 3 S TENSOR REMARK 3 S11: 0.1805 S12: -0.0915 S13: -0.0932 REMARK 3 S21: 0.2591 S22: -0.1479 S23: -0.0130 REMARK 3 S31: 0.2427 S32: -0.1603 S33: -0.0088 REMARK 3 TLS GROUP : 28 REMARK 3 SELECTION: CHAIN 'L2' AND (RESID 76 THROUGH 127 ) REMARK 3 ORIGIN FOR THE GROUP (A): -30.6433 0.9534 14.7146 REMARK 3 T TENSOR REMARK 3 T11: 0.3951 T22: 0.2968 REMARK 3 T33: 0.2435 T12: -0.0685 REMARK 3 T13: -0.0182 T23: 0.0307 REMARK 3 L TENSOR REMARK 3 L11: 2.3470 L22: 3.8251 REMARK 3 L33: 0.5323 L12: -2.1568 REMARK 3 L13: -0.0269 L23: -0.2429 REMARK 3 S TENSOR REMARK 3 S11: -0.1515 S12: -0.0538 S13: -0.1003 REMARK 3 S21: -0.0094 S22: -0.0363 S23: -0.0235 REMARK 3 S31: 0.2082 S32: 0.0101 S33: 0.2010 REMARK 3 TLS GROUP : 29 REMARK 3 SELECTION: CHAIN 'L2' AND (RESID 128 THROUGH 149 ) REMARK 3 ORIGIN FOR THE GROUP (A): -20.3484 -14.0819 18.1414 REMARK 3 T TENSOR REMARK 3 T11: 0.6405 T22: 0.4072 REMARK 3 T33: 0.4031 T12: 0.0008 REMARK 3 T13: 0.0742 T23: 0.1568 REMARK 3 L TENSOR REMARK 3 L11: 6.7926 L22: 2.0017 REMARK 3 L33: 1.9875 L12: -2.4718 REMARK 3 L13: -2.7388 L23: 1.9317 REMARK 3 S TENSOR REMARK 3 S11: -0.4341 S12: -0.4213 S13: -0.6841 REMARK 3 S21: 0.2473 S22: 0.2018 S23: -0.0860 REMARK 3 S31: 0.1795 S32: 0.1569 S33: 0.1998 REMARK 3 TLS GROUP : 30 REMARK 3 SELECTION: CHAIN 'L2' AND (RESID 150 THROUGH 162 ) REMARK 3 ORIGIN FOR THE GROUP (A): -11.1784 -15.3309 15.4105 REMARK 3 T TENSOR REMARK 3 T11: 0.4845 T22: 0.4195 REMARK 3 T33: 0.6492 T12: -0.0968 REMARK 3 T13: -0.0148 T23: 0.1346 REMARK 3 L TENSOR REMARK 3 L11: 7.9224 L22: 4.3667 REMARK 3 L33: 3.5496 L12: -5.5479 REMARK 3 L13: -2.5089 L23: 2.9203 REMARK 3 S TENSOR REMARK 3 S11: -0.4060 S12: -0.8237 S13: -0.0305 REMARK 3 S21: 0.4961 S22: 0.3722 S23: -0.4767 REMARK 3 S31: 0.3829 S32: 0.3000 S33: -0.1860 REMARK 3 TLS GROUP : 31 REMARK 3 SELECTION: CHAIN 'L2' AND (RESID 163 THROUGH 213 ) REMARK 3 ORIGIN FOR THE GROUP (A): -18.8073 -18.9618 16.6520 REMARK 3 T TENSOR REMARK 3 T11: 0.5091 T22: 0.3185 REMARK 3 T33: 0.4677 T12: -0.0464 REMARK 3 T13: 0.0205 T23: 0.1078 REMARK 3 L TENSOR REMARK 3 L11: 5.5569 L22: 7.1723 REMARK 3 L33: 3.9651 L12: -5.5074 REMARK 3 L13: -2.7895 L23: 3.3076 REMARK 3 S TENSOR REMARK 3 S11: -0.1252 S12: -0.1336 S13: -0.1660 REMARK 3 S21: 0.2963 S22: 0.0602 S23: -0.3661 REMARK 3 S31: 0.4994 S32: 0.3213 S33: 0.0723 REMARK 3 TLS GROUP : 32 REMARK 3 SELECTION: CHAIN 'H3' AND (RESID 1 THROUGH 119 ) REMARK 3 ORIGIN FOR THE GROUP (A): -32.8672 -45.0341 -38.1608 REMARK 3 T TENSOR REMARK 3 T11: 0.2306 T22: 0.3808 REMARK 3 T33: 0.4409 T12: -0.0455 REMARK 3 T13: -0.0620 T23: -0.0844 REMARK 3 L TENSOR REMARK 3 L11: 1.9691 L22: 3.4865 REMARK 3 L33: 2.9635 L12: 0.4376 REMARK 3 L13: -0.0377 L23: -0.4425 REMARK 3 S TENSOR REMARK 3 S11: -0.0753 S12: 0.0324 S13: 0.1292 REMARK 3 S21: -0.0013 S22: 0.2214 S23: -0.4011 REMARK 3 S31: -0.1079 S32: 0.4776 S33: -0.1576 REMARK 3 TLS GROUP : 33 REMARK 3 SELECTION: CHAIN 'H3' AND (RESID 120 THROUGH 162 ) REMARK 3 ORIGIN FOR THE GROUP (A): -46.1649 -18.4316 -44.0342 REMARK 3 T TENSOR REMARK 3 T11: 0.7853 T22: 0.4743 REMARK 3 T33: 1.8091 T12: -0.2612 REMARK 3 T13: -0.8438 T23: -0.2178 REMARK 3 L TENSOR REMARK 3 L11: 0.8301 L22: 1.0323 REMARK 3 L33: 0.4015 L12: 0.1364 REMARK 3 L13: 0.5018 L23: 0.1284 REMARK 3 S TENSOR REMARK 3 S11: -0.2101 S12: -0.2850 S13: 0.5501 REMARK 3 S21: 0.5083 S22: -0.1168 S23: -0.5773 REMARK 3 S31: -0.2075 S32: -0.1483 S33: 0.1705 REMARK 3 TLS GROUP : 34 REMARK 3 SELECTION: CHAIN 'H3' AND (RESID 163 THROUGH 173 ) REMARK 3 ORIGIN FOR THE GROUP (A): -57.1630 -24.1811 -36.2568 REMARK 3 T TENSOR REMARK 3 T11: 1.3297 T22: 1.0132 REMARK 3 T33: 0.5694 T12: 0.1361 REMARK 3 T13: -0.4350 T23: -0.3888 REMARK 3 L TENSOR REMARK 3 L11: 2.6893 L22: 3.3034 REMARK 3 L33: 0.9281 L12: -2.5484 REMARK 3 L13: -0.8508 L23: 0.0405 REMARK 3 S TENSOR REMARK 3 S11: 0.2484 S12: -1.1982 S13: 0.3327 REMARK 3 S21: 1.1733 S22: -0.1062 S23: -0.7570 REMARK 3 S31: 0.5432 S32: -0.4818 S33: -0.1869 REMARK 3 TLS GROUP : 35 REMARK 3 SELECTION: CHAIN 'H3' AND (RESID 174 THROUGH 185 ) REMARK 3 ORIGIN FOR THE GROUP (A): -42.9891 -22.3010 -52.0629 REMARK 3 T TENSOR REMARK 3 T11: 0.7365 T22: 0.2976 REMARK 3 T33: 1.6764 T12: -0.3542 REMARK 3 T13: -0.4466 T23: 0.0413 REMARK 3 L TENSOR REMARK 3 L11: 0.5823 L22: 3.0783 REMARK 3 L33: 2.3626 L12: -0.0392 REMARK 3 L13: 0.7965 L23: 1.2289 REMARK 3 S TENSOR REMARK 3 S11: -0.3386 S12: 0.1724 S13: 0.5663 REMARK 3 S21: -0.1923 S22: 0.0516 S23: -1.0414 REMARK 3 S31: -0.6049 S32: 0.5757 S33: -0.0058 REMARK 3 TLS GROUP : 36 REMARK 3 SELECTION: CHAIN 'H3' AND (RESID 186 THROUGH 202 ) REMARK 3 ORIGIN FOR THE GROUP (A): -61.6095 -16.1138 -38.1793 REMARK 3 T TENSOR REMARK 3 T11: 1.2064 T22: 0.7406 REMARK 3 T33: 1.0569 T12: -0.0577 REMARK 3 T13: -0.2369 T23: -0.3868 REMARK 3 L TENSOR REMARK 3 L11: 4.7462 L22: 3.2864 REMARK 3 L33: 3.2651 L12: 1.4838 REMARK 3 L13: 1.4445 L23: -1.1250 REMARK 3 S TENSOR REMARK 3 S11: -0.1639 S12: -1.1542 S13: 1.2613 REMARK 3 S21: 1.3804 S22: -0.2807 S23: 0.1938 REMARK 3 S31: -0.8219 S32: -0.5087 S33: 0.3080 REMARK 3 TLS GROUP : 37 REMARK 3 SELECTION: CHAIN 'H3' AND (RESID 203 THROUGH 222 ) REMARK 3 ORIGIN FOR THE GROUP (A): -46.5016 -16.1630 -37.0376 REMARK 3 T TENSOR REMARK 3 T11: 1.3360 T22: 0.6980 REMARK 3 T33: 1.5245 T12: -0.1729 REMARK 3 T13: -1.0441 T23: -0.3834 REMARK 3 L TENSOR REMARK 3 L11: 2.8946 L22: 1.6859 REMARK 3 L33: 1.5303 L12: 0.7740 REMARK 3 L13: 0.7136 L23: 1.1554 REMARK 3 S TENSOR REMARK 3 S11: 0.1497 S12: -0.4628 S13: 0.3149 REMARK 3 S21: 0.3643 S22: 0.1279 S23: -0.2847 REMARK 3 S31: 0.0150 S32: -0.1221 S33: 1.0090 REMARK 3 TLS GROUP : 38 REMARK 3 SELECTION: CHAIN 'L3' AND (RESID 1 THROUGH 25 ) REMARK 3 ORIGIN FOR THE GROUP (A): -53.3550 -52.1014 -54.3296 REMARK 3 T TENSOR REMARK 3 T11: 0.3634 T22: 0.3192 REMARK 3 T33: 0.2865 T12: -0.0668 REMARK 3 T13: 0.0406 T23: 0.0339 REMARK 3 L TENSOR REMARK 3 L11: 4.6867 L22: 3.4797 REMARK 3 L33: 2.7017 L12: -1.5345 REMARK 3 L13: 1.2645 L23: -0.6266 REMARK 3 S TENSOR REMARK 3 S11: -0.0544 S12: 0.4753 S13: 0.6070 REMARK 3 S21: -0.4648 S22: -0.0145 S23: -0.3469 REMARK 3 S31: -0.0005 S32: 0.0690 S33: 0.0685 REMARK 3 TLS GROUP : 39 REMARK 3 SELECTION: CHAIN 'L3' AND (RESID 26 THROUGH 75 ) REMARK 3 ORIGIN FOR THE GROUP (A): -50.0988 -55.7726 -44.5244 REMARK 3 T TENSOR REMARK 3 T11: 0.2240 T22: 0.2443 REMARK 3 T33: 0.1378 T12: -0.0498 REMARK 3 T13: -0.0193 T23: 0.0041 REMARK 3 L TENSOR REMARK 3 L11: 4.3890 L22: 5.4014 REMARK 3 L33: 3.7802 L12: -1.2161 REMARK 3 L13: 0.6326 L23: 0.1839 REMARK 3 S TENSOR REMARK 3 S11: -0.0291 S12: -0.0429 S13: 0.0243 REMARK 3 S21: 0.1395 S22: -0.0116 S23: -0.1055 REMARK 3 S31: -0.1611 S32: 0.0537 S33: 0.0265 REMARK 3 TLS GROUP : 40 REMARK 3 SELECTION: CHAIN 'L3' AND (RESID 76 THROUGH 112 ) REMARK 3 ORIGIN FOR THE GROUP (A): -52.8286 -47.2523 -48.3250 REMARK 3 T TENSOR REMARK 3 T11: 0.2610 T22: 0.2430 REMARK 3 T33: 0.1760 T12: -0.0682 REMARK 3 T13: -0.0231 T23: -0.0291 REMARK 3 L TENSOR REMARK 3 L11: 7.4418 L22: 2.9427 REMARK 3 L33: 1.1835 L12: -3.8601 REMARK 3 L13: 1.9515 L23: -0.9450 REMARK 3 S TENSOR REMARK 3 S11: -0.0026 S12: 0.3511 S13: 0.2406 REMARK 3 S21: -0.1877 S22: -0.0429 S23: -0.1882 REMARK 3 S31: -0.0692 S32: 0.2017 S33: -0.0319 REMARK 3 TLS GROUP : 41 REMARK 3 SELECTION: CHAIN 'L3' AND (RESID 113 THROUGH 127 ) REMARK 3 ORIGIN FOR THE GROUP (A): -53.7156 -9.8514 -50.0021 REMARK 3 T TENSOR REMARK 3 T11: 1.0304 T22: 0.2972 REMARK 3 T33: 1.6278 T12: -0.1046 REMARK 3 T13: -0.5773 T23: -0.1810 REMARK 3 L TENSOR REMARK 3 L11: 0.1766 L22: 0.5756 REMARK 3 L33: 1.7060 L12: -0.2162 REMARK 3 L13: -0.1381 L23: 0.8849 REMARK 3 S TENSOR REMARK 3 S11: -0.2511 S12: -0.0502 S13: 0.0224 REMARK 3 S21: -0.2929 S22: 0.1587 S23: -0.3925 REMARK 3 S31: -0.7726 S32: 0.3521 S33: -0.0873 REMARK 3 TLS GROUP : 42 REMARK 3 SELECTION: CHAIN 'L3' AND (RESID 128 THROUGH 149 ) REMARK 3 ORIGIN FOR THE GROUP (A): -58.5959 -21.8481 -56.5706 REMARK 3 T TENSOR REMARK 3 T11: 0.4180 T22: 0.4036 REMARK 3 T33: 0.7746 T12: -0.0284 REMARK 3 T13: -0.1915 T23: 0.0834 REMARK 3 L TENSOR REMARK 3 L11: 2.8146 L22: 0.4388 REMARK 3 L33: 4.5562 L12: 0.8107 REMARK 3 L13: 0.2560 L23: 1.0191 REMARK 3 S TENSOR REMARK 3 S11: 0.0193 S12: 0.0287 S13: 0.6425 REMARK 3 S21: 0.5442 S22: -0.0222 S23: -1.1274 REMARK 3 S31: -0.0956 S32: 0.1075 S33: 0.0028 REMARK 3 TLS GROUP : 43 REMARK 3 SELECTION: CHAIN 'L3' AND (RESID 150 THROUGH 173 ) REMARK 3 ORIGIN FOR THE GROUP (A): -56.5237 -25.1791 -55.4773 REMARK 3 T TENSOR REMARK 3 T11: 0.5267 T22: 0.4420 REMARK 3 T33: 0.6605 T12: -0.1541 REMARK 3 T13: -0.1590 T23: 0.0958 REMARK 3 L TENSOR REMARK 3 L11: 1.8177 L22: 6.2604 REMARK 3 L33: 1.0183 L12: 1.3382 REMARK 3 L13: -0.4201 L23: -0.9578 REMARK 3 S TENSOR REMARK 3 S11: -0.2881 S12: 0.3084 S13: 0.5116 REMARK 3 S21: 0.0622 S22: -0.0039 S23: -0.8531 REMARK 3 S31: -0.5171 S32: 0.1763 S33: 0.3218 REMARK 3 TLS GROUP : 44 REMARK 3 SELECTION: CHAIN 'L3' AND (RESID 174 THROUGH 212 ) REMARK 3 ORIGIN FOR THE GROUP (A): -58.6179 -12.7467 -59.3013 REMARK 3 T TENSOR REMARK 3 T11: 0.6494 T22: 0.5255 REMARK 3 T33: 1.1980 T12: -0.1586 REMARK 3 T13: -0.2173 T23: 0.2060 REMARK 3 L TENSOR REMARK 3 L11: 0.3946 L22: 3.8178 REMARK 3 L33: 0.1049 L12: 1.2251 REMARK 3 L13: -0.1069 L23: -0.3167 REMARK 3 S TENSOR REMARK 3 S11: -0.2902 S12: 0.2329 S13: 1.0982 REMARK 3 S21: -0.2616 S22: -0.0029 S23: -0.2563 REMARK 3 S31: -0.2972 S32: 0.2689 S33: 0.1478 REMARK 3 TLS GROUP : 45 REMARK 3 SELECTION: CHAIN 'H4' AND (RESID 1 THROUGH 17 ) REMARK 3 ORIGIN FOR THE GROUP (A): -63.7494 39.7118 -49.2124 REMARK 3 T TENSOR REMARK 3 T11: 0.1949 T22: 0.2600 REMARK 3 T33: 0.1433 T12: 0.0134 REMARK 3 T13: 0.0512 T23: 0.0483 REMARK 3 L TENSOR REMARK 3 L11: 4.8918 L22: 6.7342 REMARK 3 L33: 4.9672 L12: 2.7111 REMARK 3 L13: 1.9117 L23: 4.1875 REMARK 3 S TENSOR REMARK 3 S11: -0.3954 S12: 0.2933 S13: -0.1158 REMARK 3 S21: -1.1460 S22: 0.5126 S23: -0.7645 REMARK 3 S31: -0.1713 S32: 0.1880 S33: -0.0872 REMARK 3 TLS GROUP : 46 REMARK 3 SELECTION: CHAIN 'H4' AND (RESID 18 THROUGH 33 ) REMARK 3 ORIGIN FOR THE GROUP (A): -75.1488 32.3834 -50.0912 REMARK 3 T TENSOR REMARK 3 T11: 0.3574 T22: 0.2208 REMARK 3 T33: 0.1727 T12: -0.0371 REMARK 3 T13: -0.0647 T23: 0.0467 REMARK 3 L TENSOR REMARK 3 L11: 6.4542 L22: 7.9555 REMARK 3 L33: 1.5587 L12: 5.1361 REMARK 3 L13: -2.5599 L23: -1.3510 REMARK 3 S TENSOR REMARK 3 S11: -0.3461 S12: 0.5994 S13: -0.0228 REMARK 3 S21: -0.4647 S22: 0.4600 S23: 0.1183 REMARK 3 S31: 0.0325 S32: -0.1788 S33: -0.0727 REMARK 3 TLS GROUP : 47 REMARK 3 SELECTION: CHAIN 'H4' AND (RESID 34 THROUGH 119 ) REMARK 3 ORIGIN FOR THE GROUP (A): -72.4553 38.9075 -42.0711 REMARK 3 T TENSOR REMARK 3 T11: 0.2493 T22: 0.1873 REMARK 3 T33: 0.1857 T12: 0.0021 REMARK 3 T13: 0.0028 T23: 0.0073 REMARK 3 L TENSOR REMARK 3 L11: 3.7653 L22: 1.2705 REMARK 3 L33: 1.5084 L12: 0.5213 REMARK 3 L13: 0.5205 L23: -0.4482 REMARK 3 S TENSOR REMARK 3 S11: -0.0575 S12: -0.1246 S13: 0.0563 REMARK 3 S21: 0.0089 S22: 0.0016 S23: 0.0580 REMARK 3 S31: -0.0860 S32: 0.0245 S33: 0.0335 REMARK 3 TLS GROUP : 48 REMARK 3 SELECTION: CHAIN 'H4' AND (RESID 120 THROUGH 142 ) REMARK 3 ORIGIN FOR THE GROUP (A): -38.1809 39.3020 -46.4266 REMARK 3 T TENSOR REMARK 3 T11: 0.4369 T22: 0.7459 REMARK 3 T33: 0.3529 T12: 0.1423 REMARK 3 T13: 0.0686 T23: 0.1167 REMARK 3 L TENSOR REMARK 3 L11: 3.5569 L22: 0.0163 REMARK 3 L33: 0.3652 L12: 0.2336 REMARK 3 L13: 0.9166 L23: 0.0498 REMARK 3 S TENSOR REMARK 3 S11: -0.0627 S12: 0.2955 S13: -0.1068 REMARK 3 S21: 0.3615 S22: 0.0210 S23: -0.0319 REMARK 3 S31: 0.0121 S32: 0.9042 S33: 0.2711 REMARK 3 TLS GROUP : 49 REMARK 3 SELECTION: CHAIN 'H4' AND (RESID 143 THROUGH 211 ) REMARK 3 ORIGIN FOR THE GROUP (A): -41.2183 31.9414 -45.0040 REMARK 3 T TENSOR REMARK 3 T11: 0.4310 T22: 0.5164 REMARK 3 T33: 0.2344 T12: 0.0716 REMARK 3 T13: -0.0059 T23: 0.0056 REMARK 3 L TENSOR REMARK 3 L11: 5.8468 L22: 3.4781 REMARK 3 L33: 3.2323 L12: -1.5556 REMARK 3 L13: -0.3208 L23: -0.6468 REMARK 3 S TENSOR REMARK 3 S11: 0.2524 S12: 0.6226 S13: -0.1976 REMARK 3 S21: -0.6042 S22: -0.2225 S23: 0.1314 REMARK 3 S31: 0.4107 S32: 0.6501 S33: -0.0367 REMARK 3 TLS GROUP : 50 REMARK 3 SELECTION: CHAIN 'H4' AND (RESID 212 THROUGH 222 ) REMARK 3 ORIGIN FOR THE GROUP (A): -37.4410 32.6341 -53.6485 REMARK 3 T TENSOR REMARK 3 T11: 0.6663 T22: 1.0625 REMARK 3 T33: 0.5732 T12: 0.2341 REMARK 3 T13: 0.1012 T23: 0.0135 REMARK 3 L TENSOR REMARK 3 L11: 4.1224 L22: 4.8001 REMARK 3 L33: 3.1361 L12: -4.3704 REMARK 3 L13: 2.1248 L23: -1.7527 REMARK 3 S TENSOR REMARK 3 S11: 0.4776 S12: 0.8136 S13: 0.0489 REMARK 3 S21: -1.2344 S22: -0.1091 S23: -0.5298 REMARK 3 S31: 0.3341 S32: 1.0782 S33: -0.1015 REMARK 3 TLS GROUP : 51 REMARK 3 SELECTION: CHAIN 'L4' AND (RESID 1 THROUGH 25 ) REMARK 3 ORIGIN FOR THE GROUP (A): -64.3081 28.4602 -19.8476 REMARK 3 T TENSOR REMARK 3 T11: 0.3008 T22: 0.3196 REMARK 3 T33: 0.2726 T12: -0.0708 REMARK 3 T13: -0.0451 T23: 0.0038 REMARK 3 L TENSOR REMARK 3 L11: 3.9980 L22: 1.4391 REMARK 3 L33: 1.9072 L12: -0.8943 REMARK 3 L13: 0.3341 L23: 0.1511 REMARK 3 S TENSOR REMARK 3 S11: 0.0680 S12: -0.1596 S13: 0.1539 REMARK 3 S21: 0.2772 S22: -0.1121 S23: -0.3321 REMARK 3 S31: -0.0763 S32: 0.1012 S33: -0.0032 REMARK 3 TLS GROUP : 52 REMARK 3 SELECTION: CHAIN 'L4' AND (RESID 26 THROUGH 38 ) REMARK 3 ORIGIN FOR THE GROUP (A): -74.2004 30.7867 -26.2097 REMARK 3 T TENSOR REMARK 3 T11: 0.3087 T22: 0.2873 REMARK 3 T33: 0.2411 T12: -0.0368 REMARK 3 T13: -0.0172 T23: 0.0429 REMARK 3 L TENSOR REMARK 3 L11: 3.7353 L22: 4.7776 REMARK 3 L33: 5.3194 L12: -3.6218 REMARK 3 L13: -4.4258 L23: 4.6352 REMARK 3 S TENSOR REMARK 3 S11: 0.4854 S12: 0.2308 S13: 0.3459 REMARK 3 S21: 0.1067 S22: -0.4179 S23: -0.0676 REMARK 3 S31: -0.3111 S32: -0.4593 S33: 0.1344 REMARK 3 TLS GROUP : 53 REMARK 3 SELECTION: CHAIN 'L4' AND (RESID 39 THROUGH 75 ) REMARK 3 ORIGIN FOR THE GROUP (A): -69.9095 22.3939 -28.0449 REMARK 3 T TENSOR REMARK 3 T11: 0.2086 T22: 0.1637 REMARK 3 T33: 0.1569 T12: -0.0333 REMARK 3 T13: -0.0076 T23: 0.0313 REMARK 3 L TENSOR REMARK 3 L11: 3.7841 L22: 4.3517 REMARK 3 L33: 5.2371 L12: -0.9516 REMARK 3 L13: -0.3319 L23: 0.6619 REMARK 3 S TENSOR REMARK 3 S11: 0.1001 S12: -0.1468 S13: -0.1735 REMARK 3 S21: 0.0867 S22: -0.0741 S23: -0.0294 REMARK 3 S31: 0.1165 S32: 0.2598 S33: -0.0017 REMARK 3 TLS GROUP : 54 REMARK 3 SELECTION: CHAIN 'L4' AND (RESID 76 THROUGH 127 ) REMARK 3 ORIGIN FOR THE GROUP (A): -52.7900 29.5592 -31.3317 REMARK 3 T TENSOR REMARK 3 T11: 0.2842 T22: 0.3450 REMARK 3 T33: 0.2468 T12: -0.0163 REMARK 3 T13: 0.0164 T23: 0.0686 REMARK 3 L TENSOR REMARK 3 L11: 1.5397 L22: 0.6574 REMARK 3 L33: 1.2245 L12: -0.2375 REMARK 3 L13: -0.0025 L23: 0.0633 REMARK 3 S TENSOR REMARK 3 S11: 0.2427 S12: 0.1758 S13: 0.1550 REMARK 3 S21: -0.0748 S22: -0.2132 S23: -0.2208 REMARK 3 S31: -0.0909 S32: 0.3927 S33: -0.0321 REMARK 3 TLS GROUP : 55 REMARK 3 SELECTION: CHAIN 'L4' AND (RESID 128 THROUGH 149 ) REMARK 3 ORIGIN FOR THE GROUP (A): -34.8051 32.3973 -29.4649 REMARK 3 T TENSOR REMARK 3 T11: 0.2613 T22: 0.5397 REMARK 3 T33: 0.3573 T12: 0.0886 REMARK 3 T13: -0.0593 T23: 0.0570 REMARK 3 L TENSOR REMARK 3 L11: 6.7868 L22: 8.7915 REMARK 3 L33: 6.1438 L12: 5.7281 REMARK 3 L13: -3.6770 L23: -3.7399 REMARK 3 S TENSOR REMARK 3 S11: 0.1741 S12: -0.0522 S13: 0.3567 REMARK 3 S21: 0.2269 S22: -0.1142 S23: -0.2591 REMARK 3 S31: -0.1194 S32: 0.6307 S33: -0.0878 REMARK 3 TLS GROUP : 56 REMARK 3 SELECTION: CHAIN 'L4' AND (RESID 150 THROUGH 173 ) REMARK 3 ORIGIN FOR THE GROUP (A): -39.2326 32.6634 -29.8916 REMARK 3 T TENSOR REMARK 3 T11: 0.2895 T22: 0.4889 REMARK 3 T33: 0.2878 T12: -0.0134 REMARK 3 T13: -0.0581 T23: -0.0282 REMARK 3 L TENSOR REMARK 3 L11: 3.1621 L22: 4.0947 REMARK 3 L33: 2.1578 L12: -0.1992 REMARK 3 L13: 0.0752 L23: -0.4660 REMARK 3 S TENSOR REMARK 3 S11: -0.0599 S12: -0.2729 S13: 0.1958 REMARK 3 S21: 0.2152 S22: 0.0484 S23: -0.3503 REMARK 3 S31: -0.3166 S32: 0.4996 S33: 0.0627 REMARK 3 TLS GROUP : 57 REMARK 3 SELECTION: CHAIN 'L4' AND (RESID 174 THROUGH 196 ) REMARK 3 ORIGIN FOR THE GROUP (A): -26.1932 40.3466 -34.0997 REMARK 3 T TENSOR REMARK 3 T11: 0.4501 T22: 0.9573 REMARK 3 T33: 0.7884 T12: -0.2363 REMARK 3 T13: -0.0572 T23: 0.1345 REMARK 3 L TENSOR REMARK 3 L11: 4.0614 L22: 3.2372 REMARK 3 L33: 0.4370 L12: 0.8312 REMARK 3 L13: 0.1360 L23: 0.4585 REMARK 3 S TENSOR REMARK 3 S11: 0.0220 S12: 0.0391 S13: 1.0205 REMARK 3 S21: 0.3104 S22: -0.3359 S23: -0.6772 REMARK 3 S31: -0.7397 S32: 1.0272 S33: 0.2143 REMARK 3 TLS GROUP : 58 REMARK 3 SELECTION: CHAIN 'L4' AND (RESID 197 THROUGH 212 ) REMARK 3 ORIGIN FOR THE GROUP (A): -26.0422 29.1188 -28.2996 REMARK 3 T TENSOR REMARK 3 T11: 0.3522 T22: 0.8854 REMARK 3 T33: 0.6897 T12: -0.0194 REMARK 3 T13: -0.0939 T23: 0.0926 REMARK 3 L TENSOR REMARK 3 L11: 4.3035 L22: 3.0174 REMARK 3 L33: 0.2094 L12: 0.4159 REMARK 3 L13: 0.4083 L23: 0.7474 REMARK 3 S TENSOR REMARK 3 S11: 0.0748 S12: -0.4167 S13: -0.0715 REMARK 3 S21: 0.2613 S22: -0.2622 S23: -1.0487 REMARK 3 S31: -0.3411 S32: 0.8437 S33: 0.1784 REMARK 3 TLS GROUP : 59 REMARK 3 SELECTION: CHAIN 'H5' AND (RESID 1 THROUGH 33 ) REMARK 3 ORIGIN FOR THE GROUP (A): -0.8725 12.1177 -9.5915 REMARK 3 T TENSOR REMARK 3 T11: 0.2200 T22: 0.3001 REMARK 3 T33: 0.2214 T12: -0.0157 REMARK 3 T13: -0.0276 T23: 0.0011 REMARK 3 L TENSOR REMARK 3 L11: 5.9369 L22: 5.0601 REMARK 3 L33: 9.5195 L12: 4.1316 REMARK 3 L13: -6.4226 L23: -5.7967 REMARK 3 S TENSOR REMARK 3 S11: 0.0498 S12: -0.0889 S13: 0.0552 REMARK 3 S21: 0.2238 S22: 0.0147 S23: 0.1555 REMARK 3 S31: -0.1021 S32: -0.0473 S33: -0.1216 REMARK 3 TLS GROUP : 60 REMARK 3 SELECTION: CHAIN 'H5' AND (RESID 34 THROUGH 119 ) REMARK 3 ORIGIN FOR THE GROUP (A): 4.9862 6.3421 -7.0888 REMARK 3 T TENSOR REMARK 3 T11: 0.2547 T22: 0.2989 REMARK 3 T33: 0.1836 T12: -0.0539 REMARK 3 T13: -0.0085 T23: 0.0464 REMARK 3 L TENSOR REMARK 3 L11: 2.5368 L22: 2.3650 REMARK 3 L33: 2.7802 L12: -0.1016 REMARK 3 L13: -0.6305 L23: 0.9999 REMARK 3 S TENSOR REMARK 3 S11: 0.0373 S12: -0.3974 S13: -0.0473 REMARK 3 S21: 0.1201 S22: -0.0444 S23: 0.0022 REMARK 3 S31: 0.1652 S32: -0.0268 S33: 0.0196 REMARK 3 TLS GROUP : 61 REMARK 3 SELECTION: CHAIN 'H5' AND (RESID 120 THROUGH 142 ) REMARK 3 ORIGIN FOR THE GROUP (A): -10.7586 22.3553 17.8473 REMARK 3 T TENSOR REMARK 3 T11: 0.4247 T22: 0.9797 REMARK 3 T33: 0.6452 T12: -0.0281 REMARK 3 T13: -0.0241 T23: -0.2794 REMARK 3 L TENSOR REMARK 3 L11: 2.0552 L22: 0.6805 REMARK 3 L33: 2.2314 L12: -1.0584 REMARK 3 L13: -1.2439 L23: 0.2051 REMARK 3 S TENSOR REMARK 3 S11: -0.1155 S12: 0.0138 S13: 0.3212 REMARK 3 S21: 0.5776 S22: -0.7187 S23: 0.9170 REMARK 3 S31: 0.2680 S32: -0.8088 S33: 0.7767 REMARK 3 TLS GROUP : 62 REMARK 3 SELECTION: CHAIN 'H5' AND (RESID 143 THROUGH 183 ) REMARK 3 ORIGIN FOR THE GROUP (A): -4.0823 24.3764 15.2956 REMARK 3 T TENSOR REMARK 3 T11: 0.4437 T22: 0.9431 REMARK 3 T33: 0.5557 T12: 0.0197 REMARK 3 T13: -0.0490 T23: -0.2670 REMARK 3 L TENSOR REMARK 3 L11: 5.1295 L22: 5.1751 REMARK 3 L33: 3.9204 L12: -1.7143 REMARK 3 L13: -0.0145 L23: -0.3698 REMARK 3 S TENSOR REMARK 3 S11: -0.3973 S12: 0.0500 S13: 0.2151 REMARK 3 S21: 0.1241 S22: -0.1794 S23: 0.5806 REMARK 3 S31: -0.1617 S32: -0.5338 S33: 0.6268 REMARK 3 TLS GROUP : 63 REMARK 3 SELECTION: CHAIN 'H5' AND (RESID 184 THROUGH 197 ) REMARK 3 ORIGIN FOR THE GROUP (A): -1.9753 33.0209 18.3533 REMARK 3 T TENSOR REMARK 3 T11: 0.3606 T22: 0.8378 REMARK 3 T33: 0.7801 T12: 0.0636 REMARK 3 T13: -0.1159 T23: -0.1927 REMARK 3 L TENSOR REMARK 3 L11: 5.4071 L22: 2.4650 REMARK 3 L33: 4.2513 L12: -1.1895 REMARK 3 L13: 0.4027 L23: 0.8753 REMARK 3 S TENSOR REMARK 3 S11: -0.2894 S12: 0.0850 S13: 1.1466 REMARK 3 S21: 0.4029 S22: -0.2573 S23: 0.1130 REMARK 3 S31: -0.3308 S32: -0.4139 S33: 0.4948 REMARK 3 TLS GROUP : 64 REMARK 3 SELECTION: CHAIN 'H5' AND (RESID 198 THROUGH 221 ) REMARK 3 ORIGIN FOR THE GROUP (A): -10.7061 30.7951 11.6409 REMARK 3 T TENSOR REMARK 3 T11: 0.4568 T22: 1.0524 REMARK 3 T33: 0.8416 T12: 0.0416 REMARK 3 T13: -0.1579 T23: -0.2427 REMARK 3 L TENSOR REMARK 3 L11: 2.3625 L22: 7.4227 REMARK 3 L33: 2.7362 L12: 0.1991 REMARK 3 L13: -0.0747 L23: 0.5866 REMARK 3 S TENSOR REMARK 3 S11: -0.1331 S12: 0.9050 S13: 0.6443 REMARK 3 S21: -0.5728 S22: -0.3271 S23: 1.1554 REMARK 3 S31: -0.3017 S32: -0.7303 S33: 0.4193 REMARK 3 TLS GROUP : 65 REMARK 3 SELECTION: CHAIN 'L5' AND (RESID 1 THROUGH 25 ) REMARK 3 ORIGIN FOR THE GROUP (A): 24.8809 11.2802 8.4631 REMARK 3 T TENSOR REMARK 3 T11: 0.3996 T22: 0.5364 REMARK 3 T33: 0.2763 T12: 0.0023 REMARK 3 T13: -0.0780 T23: 0.1194 REMARK 3 L TENSOR REMARK 3 L11: 1.8358 L22: 2.7030 REMARK 3 L33: 1.8325 L12: -1.6548 REMARK 3 L13: -0.6008 L23: -0.8104 REMARK 3 S TENSOR REMARK 3 S11: -0.1617 S12: -0.4512 S13: -0.0789 REMARK 3 S21: 0.1913 S22: 0.1030 S23: 0.1253 REMARK 3 S31: 0.2670 S32: 0.3206 S33: 0.1636 REMARK 3 TLS GROUP : 66 REMARK 3 SELECTION: CHAIN 'L5' AND (RESID 26 THROUGH 38 ) REMARK 3 ORIGIN FOR THE GROUP (A): 22.2009 7.0837 -2.3798 REMARK 3 T TENSOR REMARK 3 T11: 0.3162 T22: 0.4631 REMARK 3 T33: 0.2265 T12: -0.0015 REMARK 3 T13: -0.0682 T23: 0.0701 REMARK 3 L TENSOR REMARK 3 L11: 4.4523 L22: 5.1412 REMARK 3 L33: 1.3149 L12: -1.4113 REMARK 3 L13: -0.0137 L23: 1.5216 REMARK 3 S TENSOR REMARK 3 S11: 0.2546 S12: -0.1826 S13: -0.2081 REMARK 3 S21: 0.2092 S22: -0.1601 S23: -0.1653 REMARK 3 S31: 0.1728 S32: -0.0788 S33: -0.0538 REMARK 3 TLS GROUP : 67 REMARK 3 SELECTION: CHAIN 'L5' AND (RESID 39 THROUGH 75 ) REMARK 3 ORIGIN FOR THE GROUP (A): 23.8256 16.5088 -1.8079 REMARK 3 T TENSOR REMARK 3 T11: 0.2756 T22: 0.3814 REMARK 3 T33: 0.2589 T12: -0.0410 REMARK 3 T13: -0.0749 T23: 0.0649 REMARK 3 L TENSOR REMARK 3 L11: 3.8563 L22: 4.6090 REMARK 3 L33: 1.6184 L12: 0.3639 REMARK 3 L13: 0.3750 L23: 1.1745 REMARK 3 S TENSOR REMARK 3 S11: -0.0477 S12: -0.2133 S13: 0.1614 REMARK 3 S21: 0.0560 S22: -0.0375 S23: -0.2050 REMARK 3 S31: -0.0582 S32: 0.1422 S33: 0.0708 REMARK 3 TLS GROUP : 68 REMARK 3 SELECTION: CHAIN 'L5' AND (RESID 76 THROUGH 90 ) REMARK 3 ORIGIN FOR THE GROUP (A): 20.3978 19.0713 4.9237 REMARK 3 T TENSOR REMARK 3 T11: 0.3096 T22: 0.4894 REMARK 3 T33: 0.3079 T12: -0.0551 REMARK 3 T13: -0.0906 T23: 0.0637 REMARK 3 L TENSOR REMARK 3 L11: 2.6322 L22: 1.3754 REMARK 3 L33: 5.1395 L12: -0.4106 REMARK 3 L13: -0.0587 L23: 2.6068 REMARK 3 S TENSOR REMARK 3 S11: -0.2021 S12: -0.3002 S13: 0.2281 REMARK 3 S21: -0.0309 S22: 0.0932 S23: -0.0256 REMARK 3 S31: -0.2241 S32: 0.4139 S33: 0.0746 REMARK 3 REMARK 3 NCS DETAILS REMARK 3 NUMBER OF NCS GROUPS : 2 REMARK 3 NCS GROUP : ens_1 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "H" and (resid 1 through 12 or REMARK 3 (resid 13 and (name N or name CA or name REMARK 3 C or name O or name CB )) or resid 14 REMARK 3 through 17 or resid 20 through 112 or REMARK 3 (resid 113 and (name N or name CA or name REMARK 3 C or name O or name CB )) or resid 114 REMARK 3 through 124 or (resid 125 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 126 through 135 or resid 143 REMARK 3 through 177 or (resid 178 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 179 through 194 or (resid 195 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB )) or resid 196 through 198 REMARK 3 or (resid 199 and (name N or name CA or REMARK 3 name C or name O or name CB )) or resid REMARK 3 200 through 206 or (resid 207 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 )) or resid 208 through 211 or (resid 212 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB )) or resid 213 through 216 REMARK 3 or (resid 217 through 218 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 219 or (resid 220 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 221 or resid 302 through 304)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "H2" and (resid 1 through 17 or REMARK 3 resid 20 through 112 or (resid 113 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB )) or resid 114 through 124 or REMARK 3 (resid 125 and (name N or name CA or name REMARK 3 C or name O or name CB )) or resid 126 REMARK 3 through 135 or resid 143 through 177 or REMARK 3 (resid 178 and (name N or name CA or name REMARK 3 C or name O or name CB )) or resid 179 REMARK 3 through 206 or (resid 207 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 208 through 211 or (resid 212 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB )) or resid 213 through 216 REMARK 3 or (resid 217 through 218 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 219 through 221 or resid 302 REMARK 3 through 304)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "H3" and (resid 1 through 12 or REMARK 3 (resid 13 and (name N or name CA or name REMARK 3 C or name O or name CB )) or resid 14 REMARK 3 through 17 or resid 20 through 194 or REMARK 3 (resid 195 and (name N or name CA or name REMARK 3 C or name O or name CB )) or resid 196 REMARK 3 through 198 or (resid 199 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 200 through 221 or resid 302 REMARK 3 through 304)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "H4" and (resid 1 through 12 or REMARK 3 (resid 13 and (name N or name CA or name REMARK 3 C or name O or name CB )) or resid 14 REMARK 3 through 17 or resid 20 through 124 or REMARK 3 (resid 125 and (name N or name CA or name REMARK 3 C or name O or name CB )) or resid 126 REMARK 3 through 135 or resid 143 through 177 or REMARK 3 (resid 178 and (name N or name CA or name REMARK 3 C or name O or name CB )) or resid 179 REMARK 3 through 194 or (resid 195 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 196 through 198 or (resid 199 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB )) or resid 200 through 206 REMARK 3 or (resid 207 and (name N or name CA or REMARK 3 name C or name O or name CB )) or resid REMARK 3 208 or (resid 209 and (name N or name CA REMARK 3 or name C or name O or name CB )) or REMARK 3 resid 210 through 211 or (resid 212 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB )) or resid 213 or (resid 214 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB )) or resid 215 through 216 or REMARK 3 (resid 217 through 218 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 219 through 221 or resid 302 REMARK 3 through 304)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 5 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "H5" and (resid 1 through 12 or REMARK 3 (resid 13 and (name N or name CA or name REMARK 3 C or name O or name CB )) or resid 14 REMARK 3 through 17 or resid 20 through 135 or REMARK 3 resid 143 through 177 or (resid 178 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB )) or resid 179 through 194 or REMARK 3 (resid 195 and (name N or name CA or name REMARK 3 C or name O or name CB )) or resid 196 REMARK 3 through 198 or (resid 199 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 200 through 206 or (resid 207 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB )) or resid 208 through 211 REMARK 3 or (resid 212 and (name N or name CA or REMARK 3 name C or name O or name CB )) or resid REMARK 3 213 or (resid 214 and (name N or name CA REMARK 3 or name C or name O or name CB )) or REMARK 3 resid 215 through 216 or (resid 217 REMARK 3 through 218 and (name N or name CA or REMARK 3 name C or name O or name CB )) or resid REMARK 3 219 through 221 or resid 301 through 303)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS GROUP : ens_2 REMARK 3 NCS OPERATOR : 1 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "L" and ((resid 1 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 2 through 23 or (resid 24 REMARK 3 through 25 and (name N or name CA or name REMARK 3 C or name O or name CB )) or resid 26 REMARK 3 through 78 or resid 80 through 98 or REMARK 3 resid 100 through 101 or (resid 102 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB )) or resid 103 through 120 or REMARK 3 (resid 121 through 122 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 123 through 124 or (resid 125 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB )) or resid 126 through 143 REMARK 3 or (resid 144 and (name N or name CA or REMARK 3 name C or name O or name CB )) or resid REMARK 3 145 or (resid 146 and (name N or name CA REMARK 3 or name C or name O or name CB )) or REMARK 3 resid 147 through 149 or (resid 151 REMARK 3 through 153 and (name N or name CA or REMARK 3 name C or name O or name CB )) or resid REMARK 3 154 through 167 or (resid 168 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 )) or resid 169 through 181 or (resid 182 REMARK 3 through 184 and (name N or name CA or REMARK 3 name C or name O or name CB )) or resid REMARK 3 185 through 193 or (resid 194 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 )) or resid 195 through 201 or (resid 202 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB )) or resid 203 through 212)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 2 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "L2" and (resid 1 through 23 or REMARK 3 (resid 24 through 25 and (name N or name REMARK 3 CA or name C or name O or name CB )) or REMARK 3 resid 26 through 78 or resid 80 through REMARK 3 98 or resid 100 through 101 or (resid 102 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB )) or resid 103 through 120 REMARK 3 or (resid 121 through 122 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 123 through 145 or (resid 146 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB )) or resid 147 through 149 REMARK 3 or (resid 151 through 153 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 154 through 181 or (resid 182 REMARK 3 through 184 and (name N or name CA or REMARK 3 name C or name O or name CB )) or resid REMARK 3 185 through 188 or (resid 189 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 )) or resid 190 through 193 or (resid 194 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB )) or resid 195 through 201 REMARK 3 or (resid 202 and (name N or name CA or REMARK 3 name C or name O or name CB )) or resid REMARK 3 203 through 211 or (resid 212 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 )))) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 3 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "L3" and (resid 1 through 78 or REMARK 3 resid 80 through 98 or resid 100 through REMARK 3 121 or (resid 122 and (name N or name CA REMARK 3 or name C or name O or name CB )) or REMARK 3 resid 123 through 147 or (resid 148 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB )) or resid 149 or (resid 151 REMARK 3 through 153 and (name N or name CA or REMARK 3 name C or name O or name CB )) or resid REMARK 3 154 through 193 or (resid 194 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 )) or resid 195 through 201 or (resid 202 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB )) or resid 203 through 212)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 4 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "L4" and ((resid 1 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 2 through 23 or (resid 24 REMARK 3 through 25 and (name N or name CA or name REMARK 3 C or name O or name CB )) or resid 26 REMARK 3 through 78 or resid 80 through 98 or REMARK 3 resid 100 through 101 or (resid 102 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB )) or resid 103 through 120 or REMARK 3 (resid 121 through 122 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 123 through 145 or (resid 146 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB )) or resid 147 or (resid REMARK 3 148 and (name N or name CA or name C or REMARK 3 name O or name CB )) or resid 149 or REMARK 3 resid 151 through 181 or (resid 182 REMARK 3 through 184 and (name N or name CA or REMARK 3 name C or name O or name CB )) or resid REMARK 3 185 through 193 or (resid 194 and (name N REMARK 3 or name CA or name C or name O or name CB REMARK 3 )) or resid 195 through 201 or (resid 202 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB )) or resid 203 through 212)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 NCS OPERATOR : 5 REMARK 3 REFERENCE SELECTION: NULL REMARK 3 SELECTION : (chain "L5" and ((resid 1 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 2 through 23 or (resid 24 REMARK 3 through 25 and (name N or name CA or name REMARK 3 C or name O or name CB )) or resid 26 REMARK 3 through 78 or resid 80 through 98 or REMARK 3 resid 100 through 101 or (resid 102 and REMARK 3 (name N or name CA or name C or name O or REMARK 3 name CB )) or resid 103 through 120 or REMARK 3 (resid 121 through 122 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 123 through 145 or (resid 146 REMARK 3 and (name N or name CA or name C or name REMARK 3 O or name CB )) or resid 147 or (resid REMARK 3 148 and (name N or name CA or name C or REMARK 3 name O or name CB )) or resid 149 or REMARK 3 (resid 151 through 153 and (name N or REMARK 3 name CA or name C or name O or name CB )) REMARK 3 or resid 154 through 181 or (resid 182 REMARK 3 through 184 and (name N or name CA or REMARK 3 name C or name O or name CB )) or resid REMARK 3 185 through 212)) REMARK 3 ATOM PAIRS NUMBER : NULL REMARK 3 RMSD : NULL REMARK 3 REMARK 3 OTHER REFINEMENT REMARKS: NULL REMARK 4 REMARK 4 7T1X COMPLIES WITH FORMAT V. 3.30, 13-JUL-11 REMARK 100 REMARK 100 THIS ENTRY HAS BEEN PROCESSED BY RCSB. REMARK 100 THE DEPOSITION ID IS D_1000261519. REMARK 200 REMARK 200 EXPERIMENTAL DETAILS REMARK 200 EXPERIMENT TYPE : X-RAY DIFFRACTION REMARK 200 DATE OF DATA COLLECTION : 12-DEC-19 REMARK 200 TEMPERATURE (KELVIN) : 100 REMARK 200 PH : 8.0 REMARK 200 NUMBER OF CRYSTALS USED : 1 REMARK 200 REMARK 200 SYNCHROTRON (Y/N) : Y REMARK 200 RADIATION SOURCE : APS REMARK 200 BEAMLINE : 21-ID-G REMARK 200 X-RAY GENERATOR MODEL : NULL REMARK 200 MONOCHROMATIC OR LAUE (M/L) : M REMARK 200 WAVELENGTH OR RANGE (A) : 0.97856 REMARK 200 MONOCHROMATOR : NULL REMARK 200 OPTICS : NULL REMARK 200 REMARK 200 DETECTOR TYPE : CCD REMARK 200 DETECTOR MANUFACTURER : RAYONIX MX-300 REMARK 200 INTENSITY-INTEGRATION SOFTWARE : XDS REMARK 200 DATA SCALING SOFTWARE : XSCALE REMARK 200 REMARK 200 NUMBER OF UNIQUE REFLECTIONS : 87616 REMARK 200 RESOLUTION RANGE HIGH (A) : 2.600 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 (%) : 99.4 REMARK 200 DATA REDUNDANCY : 3.713 REMARK 200 R MERGE (I) : 0.10600 REMARK 200 R SYM (I) : NULL REMARK 200 FOR THE DATA SET : 10.4600 REMARK 200 REMARK 200 IN THE HIGHEST RESOLUTION SHELL. REMARK 200 HIGHEST RESOLUTION SHELL, RANGE HIGH (A) : 2.60 REMARK 200 HIGHEST RESOLUTION SHELL, RANGE LOW (A) : 2.67 REMARK 200 COMPLETENESS FOR SHELL (%) : 95.2 REMARK 200 DATA REDUNDANCY IN SHELL : 2.76 REMARK 200 R MERGE FOR SHELL (I) : 0.57300 REMARK 200 R SYM FOR SHELL (I) : NULL REMARK 200 FOR SHELL : 1.750 REMARK 200 REMARK 200 DIFFRACTION PROTOCOL: SINGLE WAVELENGTH REMARK 200 METHOD USED TO DETERMINE THE STRUCTURE: MOLECULAR REPLACEMENT REMARK 200 SOFTWARE USED: PHENIX REMARK 200 STARTING MODEL: D_1000261517 REMARK 200 REMARK 200 REMARK: NULL REMARK 280 REMARK 280 CRYSTAL REMARK 280 SOLVENT CONTENT, VS (%): 59.80 REMARK 280 MATTHEWS COEFFICIENT, VM (ANGSTROMS**3/DA): 3.06 REMARK 280 REMARK 280 CRYSTALLIZATION CONDITIONS: OPTIMIZATION SCREEN AROUND REMARK 280 RIGAKUREAGENTS JCSG+ B12, CONDITION A8: 200MM POTASSIUM CITRATE REMARK 280 TRIBASIC, 21.4% (W/V) PEG 3350: HOSAA.20194.B.K13.PC00170 AT REMARK 280 19.5MG/ML + 1MM YB-8-150 / BSI110868 CRYO: 20% EG + 1MM COMPOUND: REMARK 280 TRAY: 312860 A8: PUCK: NMO4-9, PH 8.0, VAPOR DIFFUSION, SITTING REMARK 280 DROP, TEMPERATURE 285K 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 74.63000 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, 5 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: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: H, L, A 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: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: H2, L2, B 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: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: H3, L3, 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: 4 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: H4, L4, D 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: 5 REMARK 350 AUTHOR DETERMINED BIOLOGICAL UNIT: DIMERIC REMARK 350 APPLY THE FOLLOWING TO CHAINS: H5, L5, E 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 SER H 136 REMARK 465 LYS H 137 REMARK 465 SER H 138 REMARK 465 THR H 139 REMARK 465 SER H 140 REMARK 465 GLY H 141 REMARK 465 SER H 223 REMARK 465 CYS H 224 REMARK 465 ASP H 225 REMARK 465 LYS H 226 REMARK 465 THR H 227 REMARK 465 HIS H 228 REMARK 465 CYS L 213 REMARK 465 LYS H 137 REMARK 465 SER H 138 REMARK 465 THR H 139 REMARK 465 SER H 140 REMARK 465 GLY H 141 REMARK 465 SER H 223 REMARK 465 CYS H 224 REMARK 465 ASP H 225 REMARK 465 LYS H 226 REMARK 465 THR H 227 REMARK 465 HIS H 228 REMARK 465 SER H 136 REMARK 465 LYS H 137 REMARK 465 SER H 138 REMARK 465 THR H 139 REMARK 465 SER H 140 REMARK 465 GLY H 141 REMARK 465 GLY H 142 REMARK 465 SER H 223 REMARK 465 CYS H 224 REMARK 465 ASP H 225 REMARK 465 LYS H 226 REMARK 465 THR H 227 REMARK 465 HIS H 228 REMARK 465 CYS L 213 REMARK 465 LYS H 137 REMARK 465 SER H 138 REMARK 465 THR H 139 REMARK 465 SER H 140 REMARK 465 GLY H 141 REMARK 465 SER H 223 REMARK 465 CYS H 224 REMARK 465 ASP H 225 REMARK 465 LYS H 226 REMARK 465 THR H 227 REMARK 465 HIS H 228 REMARK 465 CYS L 213 REMARK 465 SER H 136 REMARK 465 LYS H 137 REMARK 465 SER H 138 REMARK 465 THR H 139 REMARK 465 SER H 140 REMARK 465 GLY H 141 REMARK 465 LYS H 222 REMARK 465 SER H 223 REMARK 465 CYS H 224 REMARK 465 ASP H 225 REMARK 465 LYS H 226 REMARK 465 THR H 227 REMARK 465 HIS H 228 REMARK 465 CYS L 213 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 H 209 CG CD CE NZ REMARK 470 LYS H 214 CG CD CE NZ REMARK 470 LYS H 222 CG CD CE NZ REMARK 470 GLN L 99 CG CD OE1 NE2 REMARK 470 LYS L 148 CG CD CE NZ REMARK 470 LYS L 189 CG CD CE NZ REMARK 470 GLU L 212 CG CD OE1 OE2 REMARK 470 ARG H 13 CG CD NE CZ NH1 NH2 REMARK 470 SER H 195 OG REMARK 470 THR H 199 OG1 CG2 REMARK 470 LYS H 209 CG CD CE NZ REMARK 470 LYS H 214 CG CD CE NZ REMARK 470 ARG H 218 CG CD NE CZ NH1 NH2 REMARK 470 GLU H 220 CG CD OE1 OE2 REMARK 470 LYS H 222 CG CD CE NZ REMARK 470 GLU L 1 CG CD OE1 OE2 REMARK 470 GLU L 122 CG CD OE1 OE2 REMARK 470 LYS L 125 CG CD CE NZ REMARK 470 LYS L 144 CG CD CE NZ REMARK 470 LYS L 148 CG CD CE NZ REMARK 470 LYS L 168 CG CD CE NZ REMARK 470 CYS L 213 SG REMARK 470 LYS H 113 CG CD CE NZ REMARK 470 LYS H 125 CG CD CE NZ REMARK 470 LEU H 178 CG CD1 CD2 REMARK 470 ASN H 207 CG OD1 ND2 REMARK 470 LYS H 209 CG CD CE NZ REMARK 470 ASN H 212 CG OD1 ND2 REMARK 470 LYS H 214 CG CD CE NZ REMARK 470 LYS H 217 CG CD CE NZ REMARK 470 ARG H 218 CG CD NE CZ NH1 NH2 REMARK 470 GLU H 220 CG CD OE1 OE2 REMARK 470 LYS H 222 CG CD CE NZ REMARK 470 GLU L 1 CG CD OE1 OE2 REMARK 470 ARG L 24 CG CD NE CZ NH1 NH2 REMARK 470 LYS L 102 CG CD CE NZ REMARK 470 ASP L 121 CG OD1 OD2 REMARK 470 LYS L 125 CG CD CE NZ REMARK 470 LYS L 144 CG CD CE NZ REMARK 470 GLN L 146 CG CD OE1 NE2 REMARK 470 LEU L 153 CG CD1 CD2 REMARK 470 LYS L 168 CG CD CE NZ REMARK 470 LYS L 182 CG CD CE NZ REMARK 470 ASP L 184 CG OD1 OD2 REMARK 470 LYS L 189 CG CD CE NZ REMARK 470 GLU L 212 CG CD OE1 OE2 REMARK 470 LYS H 113 CG CD CE NZ REMARK 470 GLU H 220 CG CD OE1 OE2 REMARK 470 LYS H 222 CG CD CE NZ REMARK 470 LYS L 125 CG CD CE NZ REMARK 470 LYS L 144 CG CD CE NZ REMARK 470 ASN L 151 CG OD1 ND2 REMARK 470 LEU L 153 CG CD1 CD2 REMARK 470 LYS L 168 CG CD CE NZ REMARK 470 LYS L 189 CG CD CE NZ REMARK 470 GLU L 212 CG CD OE1 OE2 REMARK 470 LYS H 113 CG CD CE NZ REMARK 470 LYS H 125 CG CD CE NZ REMARK 470 LYS H 209 CG CD CE NZ REMARK 470 ARG H 218 CG CD NE CZ NH1 NH2 REMARK 470 GLU H 220 CG CD OE1 OE2 REMARK 470 LYS L 125 CG CD CE NZ REMARK 470 LYS L 144 CG CD CE NZ REMARK 470 LEU L 153 CG CD1 CD2 REMARK 470 LYS L 168 CG CD CE NZ REMARK 470 LYS L 189 CG CD CE NZ REMARK 470 GLU L 194 CG CD OE1 OE2 REMARK 470 SER L 202 OG REMARK 470 GLU L 212 CG CD OE1 OE2 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 O3 BXY D 2 C2 BXY D 3 2.07 REMARK 500 C3 BXY E 2 C1 BXY E 3 2.08 REMARK 500 O3 BXY A 2 C2 BXY A 3 2.12 REMARK 500 O3 BXY E 2 C2 BXY E 3 2.13 REMARK 500 OE1 GLNH3 39 O HOHH3 501 2.15 REMARK 500 N GLUL4 1 O HOHL4 301 2.15 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 H 99 -75.52 -118.30 REMARK 500 ARG H 102 -134.95 55.51 REMARK 500 LYS H 107 -70.56 -123.42 REMARK 500 ARG L 30 -115.22 53.97 REMARK 500 ALA L 51 -40.82 71.68 REMARK 500 TRP L 94 -142.98 59.23 REMARK 500 ASPH2 99 -74.42 -116.73 REMARK 500 ARGH2 102 -135.34 53.51 REMARK 500 LYSH2 107 -74.51 -124.17 REMARK 500 ARGL2 30 -112.52 56.40 REMARK 500 ALAL2 51 -42.03 72.79 REMARK 500 TRPL2 94 -143.74 57.96 REMARK 500 ASPH3 99 -78.99 -116.44 REMARK 500 ARGH3 102 -135.29 52.10 REMARK 500 LYSH3 107 -71.70 -125.43 REMARK 500 ARGL3 30 -112.65 55.71 REMARK 500 ALAL3 51 -40.27 73.39 REMARK 500 TRPL3 94 -146.01 57.65 REMARK 500 ASPH4 99 -78.32 -119.79 REMARK 500 ARGH4 102 -133.75 53.60 REMARK 500 LYSH4 107 -70.83 -122.46 REMARK 500 ARGL4 30 -115.11 53.47 REMARK 500 ALAL4 51 -41.94 73.70 REMARK 500 TRPL4 94 -143.37 57.09 REMARK 500 ARGL4 210 108.44 -58.17 REMARK 500 ASPH5 99 -72.14 -117.01 REMARK 500 ARGH5 102 -134.93 51.58 REMARK 500 LYSH5 107 -76.61 -123.79 REMARK 500 ASPH5 152 60.64 60.65 REMARK 500 ARGL5 30 -111.26 56.08 REMARK 500 ALAL5 51 -41.95 72.88 REMARK 500 TRPL5 94 -144.96 59.06 REMARK 500 REMARK 500 REMARK: NULL DBREF 7T1X H 1 228 PDB 7T1X 7T1X 1 228 DBREF 7T1X L 1 213 PDB 7T1X 7T1X 1 213 DBREF 7T1XH2 1 228 PDB 7T1X 7T1X 1 228 DBREF 7T1XL2 1 213 PDB 7T1X 7T1X 1 213 DBREF 7T1XH3 1 228 PDB 7T1X 7T1X 1 228 DBREF 7T1XL3 1 213 PDB 7T1X 7T1X 1 213 DBREF 7T1XH4 1 228 PDB 7T1X 7T1X 1 228 DBREF 7T1XL4 1 213 PDB 7T1X 7T1X 1 213 DBREF 7T1XH5 1 228 PDB 7T1X 7T1X 1 228 DBREF 7T1XL5 1 213 PDB 7T1X 7T1X 1 213 SEQRES 1 H 228 GLN VAL GLN LEU LEU GLU SER GLY GLY GLY VAL VAL ARG SEQRES 2 H 228 PRO GLY GLY SER LEU ARG LEU SER CYS ALA ALA SER GLY SEQRES 3 H 228 PHE ASN PHE GLU ASP PHE GLY MET SER TRP VAL ARG GLN SEQRES 4 H 228 ALA PRO GLY LYS GLY LEU GLU TRP VAL SER SER ILE SER SEQRES 5 H 228 TRP ASN GLY ALA ASN ILE GLY TYR VAL ASP SER VAL LYS SEQRES 6 H 228 GLY ARG PHE THR ILE SER ARG ASP ASN ALA LYS ASN SER SEQRES 7 H 228 LEU TYR LEU GLN MET ASN SER LEU ARG ALA GLU ASP THR SEQRES 8 H 228 ALA LEU TYR TYR CYS ALA ILE ASP TRP TYR ARG ASP ASP SEQRES 9 H 228 TYR TYR LYS MET ASP VAL TRP GLY LYS GLY THR THR VAL SEQRES 10 H 228 THR VAL SER SER ALA SER THR LYS GLY PRO SER VAL PHE SEQRES 11 H 228 PRO LEU ALA PRO SER SER LYS SER THR SER GLY GLY THR SEQRES 12 H 228 ALA ALA LEU GLY CYS LEU VAL LYS ASP TYR PHE PRO GLU SEQRES 13 H 228 PRO VAL THR VAL SER TRP ASN SER GLY ALA LEU THR SER SEQRES 14 H 228 GLY VAL HIS THR PHE PRO ALA VAL LEU GLN SER SER GLY SEQRES 15 H 228 LEU TYR SER LEU SER SER VAL VAL THR VAL PRO SER SER SEQRES 16 H 228 SER LEU GLY THR GLN THR TYR ILE CYS ASN VAL ASN HIS SEQRES 17 H 228 LYS PRO SER ASN THR LYS VAL ASP LYS ARG VAL GLU PRO SEQRES 18 H 228 LYS SER CYS ASP LYS THR HIS SEQRES 1 L 213 GLU ILE VAL MET THR GLN SER PRO ALA THR LEU SER VAL SEQRES 2 L 213 SER PRO GLY GLU ARG ALA THR LEU SER CYS ARG ALA SER SEQRES 3 L 213 ARG SER ILE ARG SER ALA LEU ALA TRP TYR GLN HIS LYS SEQRES 4 L 213 PRO GLY GLN ALA PRO ARG LEU LEU ILE PHE GLY ALA SER SEQRES 5 L 213 THR ARG ALA THR GLY ILE PRO ALA ARG PHE SER GLY SER SEQRES 6 L 213 GLY SER GLY THR ASP PHE THR LEU THR VAL SER SER ILE SEQRES 7 L 213 ARG SER GLU ASP SER ALA VAL TYR TYR CYS GLN GLN TYR SEQRES 8 L 213 ASP PHE TRP TYR THR PHE GLY GLN GLY THR LYS LEU GLU SEQRES 9 L 213 ILE LYS ARG THR VAL ALA ALA PRO SER VAL PHE ILE PHE SEQRES 10 L 213 PRO PRO SER ASP GLU GLN LEU LYS SER GLY THR ALA SER SEQRES 11 L 213 VAL VAL CYS LEU LEU ASN ASN PHE TYR PRO ARG GLU ALA SEQRES 12 L 213 LYS VAL GLN TRP LYS VAL ASP ASN ALA LEU GLN SER GLY SEQRES 13 L 213 ASN SER GLN GLU SER VAL THR GLU GLN ASP SER LYS ASP SEQRES 14 L 213 SER THR TYR SER LEU SER SER THR LEU THR LEU SER LYS SEQRES 15 L 213 ALA ASP TYR GLU LYS HIS LYS VAL TYR ALA CYS GLU VAL SEQRES 16 L 213 THR HIS GLN GLY LEU SER SER PRO VAL THR LYS SER PHE SEQRES 17 L 213 ASN ARG GLY GLU CYS SEQRES 1H2 228 GLN VAL GLN LEU LEU GLU SER GLY GLY GLY VAL VAL ARG SEQRES 2H2 228 PRO GLY GLY SER LEU ARG LEU SER CYS ALA ALA SER GLY SEQRES 3H2 228 PHE ASN PHE GLU ASP PHE GLY MET SER TRP VAL ARG GLN SEQRES 4H2 228 ALA PRO GLY LYS GLY LEU GLU TRP VAL SER SER ILE SER SEQRES 5H2 228 TRP ASN GLY ALA ASN ILE GLY TYR VAL ASP SER VAL LYS SEQRES 6H2 228 GLY ARG PHE THR ILE SER ARG ASP ASN ALA LYS ASN SER SEQRES 7H2 228 LEU TYR LEU GLN MET ASN SER LEU ARG ALA GLU ASP THR SEQRES 8H2 228 ALA LEU TYR TYR CYS ALA ILE ASP TRP TYR ARG ASP ASP SEQRES 9H2 228 TYR TYR LYS MET ASP VAL TRP GLY LYS GLY THR THR VAL SEQRES 10H2 228 THR VAL SER SER ALA SER THR LYS GLY PRO SER VAL PHE SEQRES 11H2 228 PRO LEU ALA PRO SER SER LYS SER THR SER GLY GLY THR SEQRES 12H2 228 ALA ALA LEU GLY CYS LEU VAL LYS ASP TYR PHE PRO GLU SEQRES 13H2 228 PRO VAL THR VAL SER TRP ASN SER GLY ALA LEU THR SER SEQRES 14H2 228 GLY VAL HIS THR PHE PRO ALA VAL LEU GLN SER SER GLY SEQRES 15H2 228 LEU TYR SER LEU SER SER VAL VAL THR VAL PRO SER SER SEQRES 16H2 228 SER LEU GLY THR GLN THR TYR ILE CYS ASN VAL ASN HIS SEQRES 17H2 228 LYS PRO SER ASN THR LYS VAL ASP LYS ARG VAL GLU PRO SEQRES 18H2 228 LYS SER CYS ASP LYS THR HIS SEQRES 1L2 213 GLU ILE VAL MET THR GLN SER PRO ALA THR LEU SER VAL SEQRES 2L2 213 SER PRO GLY GLU ARG ALA THR LEU SER CYS ARG ALA SER SEQRES 3L2 213 ARG SER ILE ARG SER ALA LEU ALA TRP TYR GLN HIS LYS SEQRES 4L2 213 PRO GLY GLN ALA PRO ARG LEU LEU ILE PHE GLY ALA SER SEQRES 5L2 213 THR ARG ALA THR GLY ILE PRO ALA ARG PHE SER GLY SER SEQRES 6L2 213 GLY SER GLY THR ASP PHE THR LEU THR VAL SER SER ILE SEQRES 7L2 213 ARG SER GLU ASP SER ALA VAL TYR TYR CYS GLN GLN TYR SEQRES 8L2 213 ASP PHE TRP TYR THR PHE GLY GLN GLY THR LYS LEU GLU SEQRES 9L2 213 ILE LYS ARG THR VAL ALA ALA PRO SER VAL PHE ILE PHE SEQRES 10L2 213 PRO PRO SER ASP GLU GLN LEU LYS SER GLY THR ALA SER SEQRES 11L2 213 VAL VAL CYS LEU LEU ASN ASN PHE TYR PRO ARG GLU ALA SEQRES 12L2 213 LYS VAL GLN TRP LYS VAL ASP ASN ALA LEU GLN SER GLY SEQRES 13L2 213 ASN SER GLN GLU SER VAL THR GLU GLN ASP SER LYS ASP SEQRES 14L2 213 SER THR TYR SER LEU SER SER THR LEU THR LEU SER LYS SEQRES 15L2 213 ALA ASP TYR GLU LYS HIS LYS VAL TYR ALA CYS GLU VAL SEQRES 16L2 213 THR HIS GLN GLY LEU SER SER PRO VAL THR LYS SER PHE SEQRES 17L2 213 ASN ARG GLY GLU CYS SEQRES 1H3 228 GLN VAL GLN LEU LEU GLU SER GLY GLY GLY VAL VAL ARG SEQRES 2H3 228 PRO GLY GLY SER LEU ARG LEU SER CYS ALA ALA SER GLY SEQRES 3H3 228 PHE ASN PHE GLU ASP PHE GLY MET SER TRP VAL ARG GLN SEQRES 4H3 228 ALA PRO GLY LYS GLY LEU GLU TRP VAL SER SER ILE SER SEQRES 5H3 228 TRP ASN GLY ALA ASN ILE GLY TYR VAL ASP SER VAL LYS SEQRES 6H3 228 GLY ARG PHE THR ILE SER ARG ASP ASN ALA LYS ASN SER SEQRES 7H3 228 LEU TYR LEU GLN MET ASN SER LEU ARG ALA GLU ASP THR SEQRES 8H3 228 ALA LEU TYR TYR CYS ALA ILE ASP TRP TYR ARG ASP ASP SEQRES 9H3 228 TYR TYR LYS MET ASP VAL TRP GLY LYS GLY THR THR VAL SEQRES 10H3 228 THR VAL SER SER ALA SER THR LYS GLY PRO SER VAL PHE SEQRES 11H3 228 PRO LEU ALA PRO SER SER LYS SER THR SER GLY GLY THR SEQRES 12H3 228 ALA ALA LEU GLY CYS LEU VAL LYS ASP TYR PHE PRO GLU SEQRES 13H3 228 PRO VAL THR VAL SER TRP ASN SER GLY ALA LEU THR SER SEQRES 14H3 228 GLY VAL HIS THR PHE PRO ALA VAL LEU GLN SER SER GLY SEQRES 15H3 228 LEU TYR SER LEU SER SER VAL VAL THR VAL PRO SER SER SEQRES 16H3 228 SER LEU GLY THR GLN THR TYR ILE CYS ASN VAL ASN HIS SEQRES 17H3 228 LYS PRO SER ASN THR LYS VAL ASP LYS ARG VAL GLU PRO SEQRES 18H3 228 LYS SER CYS ASP LYS THR HIS SEQRES 1L3 213 GLU ILE VAL MET THR GLN SER PRO ALA THR LEU SER VAL SEQRES 2L3 213 SER PRO GLY GLU ARG ALA THR LEU SER CYS ARG ALA SER SEQRES 3L3 213 ARG SER ILE ARG SER ALA LEU ALA TRP TYR GLN HIS LYS SEQRES 4L3 213 PRO GLY GLN ALA PRO ARG LEU LEU ILE PHE GLY ALA SER SEQRES 5L3 213 THR ARG ALA THR GLY ILE PRO ALA ARG PHE SER GLY SER SEQRES 6L3 213 GLY SER GLY THR ASP PHE THR LEU THR VAL SER SER ILE SEQRES 7L3 213 ARG SER GLU ASP SER ALA VAL TYR TYR CYS GLN GLN TYR SEQRES 8L3 213 ASP PHE TRP TYR THR PHE GLY GLN GLY THR LYS LEU GLU SEQRES 9L3 213 ILE LYS ARG THR VAL ALA ALA PRO SER VAL PHE ILE PHE SEQRES 10L3 213 PRO PRO SER ASP GLU GLN LEU LYS SER GLY THR ALA SER SEQRES 11L3 213 VAL VAL CYS LEU LEU ASN ASN PHE TYR PRO ARG GLU ALA SEQRES 12L3 213 LYS VAL GLN TRP LYS VAL ASP ASN ALA LEU GLN SER GLY SEQRES 13L3 213 ASN SER GLN GLU SER VAL THR GLU GLN ASP SER LYS ASP SEQRES 14L3 213 SER THR TYR SER LEU SER SER THR LEU THR LEU SER LYS SEQRES 15L3 213 ALA ASP TYR GLU LYS HIS LYS VAL TYR ALA CYS GLU VAL SEQRES 16L3 213 THR HIS GLN GLY LEU SER SER PRO VAL THR LYS SER PHE SEQRES 17L3 213 ASN ARG GLY GLU CYS SEQRES 1H4 228 GLN VAL GLN LEU LEU GLU SER GLY GLY GLY VAL VAL ARG SEQRES 2H4 228 PRO GLY GLY SER LEU ARG LEU SER CYS ALA ALA SER GLY SEQRES 3H4 228 PHE ASN PHE GLU ASP PHE GLY MET SER TRP VAL ARG GLN SEQRES 4H4 228 ALA PRO GLY LYS GLY LEU GLU TRP VAL SER SER ILE SER SEQRES 5H4 228 TRP ASN GLY ALA ASN ILE GLY TYR VAL ASP SER VAL LYS SEQRES 6H4 228 GLY ARG PHE THR ILE SER ARG ASP ASN ALA LYS ASN SER SEQRES 7H4 228 LEU TYR LEU GLN MET ASN SER LEU ARG ALA GLU ASP THR SEQRES 8H4 228 ALA LEU TYR TYR CYS ALA ILE ASP TRP TYR ARG ASP ASP SEQRES 9H4 228 TYR TYR LYS MET ASP VAL TRP GLY LYS GLY THR THR VAL SEQRES 10H4 228 THR VAL SER SER ALA SER THR LYS GLY PRO SER VAL PHE SEQRES 11H4 228 PRO LEU ALA PRO SER SER LYS SER THR SER GLY GLY THR SEQRES 12H4 228 ALA ALA LEU GLY CYS LEU VAL LYS ASP TYR PHE PRO GLU SEQRES 13H4 228 PRO VAL THR VAL SER TRP ASN SER GLY ALA LEU THR SER SEQRES 14H4 228 GLY VAL HIS THR PHE PRO ALA VAL LEU GLN SER SER GLY SEQRES 15H4 228 LEU TYR SER LEU SER SER VAL VAL THR VAL PRO SER SER SEQRES 16H4 228 SER LEU GLY THR GLN THR TYR ILE CYS ASN VAL ASN HIS SEQRES 17H4 228 LYS PRO SER ASN THR LYS VAL ASP LYS ARG VAL GLU PRO SEQRES 18H4 228 LYS SER CYS ASP LYS THR HIS SEQRES 1L4 213 GLU ILE VAL MET THR GLN SER PRO ALA THR LEU SER VAL SEQRES 2L4 213 SER PRO GLY GLU ARG ALA THR LEU SER CYS ARG ALA SER SEQRES 3L4 213 ARG SER ILE ARG SER ALA LEU ALA TRP TYR GLN HIS LYS SEQRES 4L4 213 PRO GLY GLN ALA PRO ARG LEU LEU ILE PHE GLY ALA SER SEQRES 5L4 213 THR ARG ALA THR GLY ILE PRO ALA ARG PHE SER GLY SER SEQRES 6L4 213 GLY SER GLY THR ASP PHE THR LEU THR VAL SER SER ILE SEQRES 7L4 213 ARG SER GLU ASP SER ALA VAL TYR TYR CYS GLN GLN TYR SEQRES 8L4 213 ASP PHE TRP TYR THR PHE GLY GLN GLY THR LYS LEU GLU SEQRES 9L4 213 ILE LYS ARG THR VAL ALA ALA PRO SER VAL PHE ILE PHE SEQRES 10L4 213 PRO PRO SER ASP GLU GLN LEU LYS SER GLY THR ALA SER SEQRES 11L4 213 VAL VAL CYS LEU LEU ASN ASN PHE TYR PRO ARG GLU ALA SEQRES 12L4 213 LYS VAL GLN TRP LYS VAL ASP ASN ALA LEU GLN SER GLY SEQRES 13L4 213 ASN SER GLN GLU SER VAL THR GLU GLN ASP SER LYS ASP SEQRES 14L4 213 SER THR TYR SER LEU SER SER THR LEU THR LEU SER LYS SEQRES 15L4 213 ALA ASP TYR GLU LYS HIS LYS VAL TYR ALA CYS GLU VAL SEQRES 16L4 213 THR HIS GLN GLY LEU SER SER PRO VAL THR LYS SER PHE SEQRES 17L4 213 ASN ARG GLY GLU CYS SEQRES 1H5 228 GLN VAL GLN LEU LEU GLU SER GLY GLY GLY VAL VAL ARG SEQRES 2H5 228 PRO GLY GLY SER LEU ARG LEU SER CYS ALA ALA SER GLY SEQRES 3H5 228 PHE ASN PHE GLU ASP PHE GLY MET SER TRP VAL ARG GLN SEQRES 4H5 228 ALA PRO GLY LYS GLY LEU GLU TRP VAL SER SER ILE SER SEQRES 5H5 228 TRP ASN GLY ALA ASN ILE GLY TYR VAL ASP SER VAL LYS SEQRES 6H5 228 GLY ARG PHE THR ILE SER ARG ASP ASN ALA LYS ASN SER SEQRES 7H5 228 LEU TYR LEU GLN MET ASN SER LEU ARG ALA GLU ASP THR SEQRES 8H5 228 ALA LEU TYR TYR CYS ALA ILE ASP TRP TYR ARG ASP ASP SEQRES 9H5 228 TYR TYR LYS MET ASP VAL TRP GLY LYS GLY THR THR VAL SEQRES 10H5 228 THR VAL SER SER ALA SER THR LYS GLY PRO SER VAL PHE SEQRES 11H5 228 PRO LEU ALA PRO SER SER LYS SER THR SER GLY GLY THR SEQRES 12H5 228 ALA ALA LEU GLY CYS LEU VAL LYS ASP TYR PHE PRO GLU SEQRES 13H5 228 PRO VAL THR VAL SER TRP ASN SER GLY ALA LEU THR SER SEQRES 14H5 228 GLY VAL HIS THR PHE PRO ALA VAL LEU GLN SER SER GLY SEQRES 15H5 228 LEU TYR SER LEU SER SER VAL VAL THR VAL PRO SER SER SEQRES 16H5 228 SER LEU GLY THR GLN THR TYR ILE CYS ASN VAL ASN HIS SEQRES 17H5 228 LYS PRO SER ASN THR LYS VAL ASP LYS ARG VAL GLU PRO SEQRES 18H5 228 LYS SER CYS ASP LYS THR HIS SEQRES 1L5 213 GLU ILE VAL MET THR GLN SER PRO ALA THR LEU SER VAL SEQRES 2L5 213 SER PRO GLY GLU ARG ALA THR LEU SER CYS ARG ALA SER SEQRES 3L5 213 ARG SER ILE ARG SER ALA LEU ALA TRP TYR GLN HIS LYS SEQRES 4L5 213 PRO GLY GLN ALA PRO ARG LEU LEU ILE PHE GLY ALA SER SEQRES 5L5 213 THR ARG ALA THR GLY ILE PRO ALA ARG PHE SER GLY SER SEQRES 6L5 213 GLY SER GLY THR ASP PHE THR LEU THR VAL SER SER ILE SEQRES 7L5 213 ARG SER GLU ASP SER ALA VAL TYR TYR CYS GLN GLN TYR SEQRES 8L5 213 ASP PHE TRP TYR THR PHE GLY GLN GLY THR LYS LEU GLU SEQRES 9L5 213 ILE LYS ARG THR VAL ALA ALA PRO SER VAL PHE ILE PHE SEQRES 10L5 213 PRO PRO SER ASP GLU GLN LEU LYS SER GLY THR ALA SER SEQRES 11L5 213 VAL VAL CYS LEU LEU ASN ASN PHE TYR PRO ARG GLU ALA SEQRES 12L5 213 LYS VAL GLN TRP LYS VAL ASP ASN ALA LEU GLN SER GLY SEQRES 13L5 213 ASN SER GLN GLU SER VAL THR GLU GLN ASP SER LYS ASP SEQRES 14L5 213 SER THR TYR SER LEU SER SER THR LEU THR LEU SER LYS SEQRES 15L5 213 ALA ASP TYR GLU LYS HIS LYS VAL TYR ALA CYS GLU VAL SEQRES 16L5 213 THR HIS GLN GLY LEU SER SER PRO VAL THR LYS SER PHE SEQRES 17L5 213 ASN ARG GLY GLU CYS HET EDO H 501 4 HET EDO H 502 4 HET EDO L 301 4 HET EDO L3 301 4 HET EDO H4 501 4 HET EDO H5 501 4 HET BXY A 1 10 HET BXY A 2 9 HET BXY A 3 9 HET BXX A 4 9 HET MAN A 5 11 HET BXY A 6 9 HET BXX A 7 9 HET BXY B 1 10 HET BXY B 2 9 HET BXY B 3 9 HET BXX B 4 9 HET MAN B 5 11 HET BXY B 6 9 HET BXX B 7 9 HET BXY C 1 10 HET BXY C 2 9 HET BXY C 3 9 HET BXX C 4 9 HET MAN C 5 11 HET BXY C 6 9 HET BXX C 7 9 HET BXY D 1 10 HET BXY D 2 9 HET BXY D 3 9 HET BXX D 4 9 HET MAN D 5 11 HET BXY D 6 9 HET BXX D 7 9 HET BXY E 1 10 HET BXY E 2 9 HET BXY E 3 9 HET BXX E 4 9 HET MAN E 5 11 HET BXY E 6 9 HET BXX E 7 9 HETNAM EDO 1,2-ETHANEDIOL HETNAM BXY ALPHA-D-ARABINOFURANOSE HETNAM BXX BETA-D-ARABINOFURANOSE HETNAM MAN ALPHA-D-MANNOSE HETSYN EDO ETHYLENE GLYCOL FORMUL 11 EDO 6(C2 H6 O2) FORMUL 17 BXY 20(C5 H10 O5) FORMUL 17 BXX 10(C5 H10 O5) FORMUL 17 MAN 5(C6 H12 O6) FORMUL 22 HOH *873(H2 O) HELIX 1 AA1 ASN H 28 GLU H 30 5 3 HELIX 2 AA2 ASP H 62 LYS H 65 5 4 HELIX 3 AA3 ASN H 74 LYS H 76 5 3 HELIX 4 AA4 ARG H 87 THR H 91 5 5 HELIX 5 AA5 SER H 164 ALA H 166 5 3 HELIX 6 AA6 SER H 195 LEU H 197 5 3 HELIX 7 AA7 LYS H 209 ASN H 212 5 4 HELIX 8 AA8 ARG L 79 SER L 83 5 5 HELIX 9 AA9 SER L 120 LYS L 125 1 6 HELIX 10 AB1 LYS L 182 GLU L 186 1 5 HELIX 11 AB2 ASNH2 28 GLUH2 30 5 3 HELIX 12 AB3 ASPH2 62 LYSH2 65 5 4 HELIX 13 AB4 ASNH2 74 LYSH2 76 5 3 HELIX 14 AB5 ARGH2 87 THRH2 91 5 5 HELIX 15 AB6 SERH2 164 ALAH2 166 5 3 HELIX 16 AB7 SERH2 195 GLYH2 198 5 4 HELIX 17 AB8 LYSH2 209 ASNH2 212 5 4 HELIX 18 AB9 ARGL2 79 SERL2 83 5 5 HELIX 19 AC1 SERL2 120 LYSL2 125 1 6 HELIX 20 AC2 LYSL2 182 GLUL2 186 1 5 HELIX 21 AC3 ASNH3 28 GLUH3 30 5 3 HELIX 22 AC4 ASPH3 62 LYSH3 65 5 4 HELIX 23 AC5 ASNH3 74 LYSH3 76 5 3 HELIX 24 AC6 ARGH3 87 THRH3 91 5 5 HELIX 25 AC7 SERH3 164 ALAH3 166 5 3 HELIX 26 AC8 SERH3 195 GLNH3 200 1 6 HELIX 27 AC9 LYSH3 209 ASNH3 212 5 4 HELIX 28 AD1 ARGL3 79 SERL3 83 5 5 HELIX 29 AD2 SERL3 120 SERL3 126 1 7 HELIX 30 AD3 LYSL3 182 GLUL3 186 1 5 HELIX 31 AD4 ASNH4 28 GLUH4 30 5 3 HELIX 32 AD5 ASPH4 62 LYSH4 65 5 4 HELIX 33 AD6 ASNH4 74 LYSH4 76 5 3 HELIX 34 AD7 ARGH4 87 THRH4 91 5 5 HELIX 35 AD8 SERH4 164 ALAH4 166 5 3 HELIX 36 AD9 SERH4 195 GLYH4 198 5 4 HELIX 37 AE1 LYSH4 209 ASNH4 212 5 4 HELIX 38 AE2 ARGL4 79 SERL4 83 5 5 HELIX 39 AE3 SERL4 120 GLYL4 127 1 8 HELIX 40 AE4 LYSL4 182 GLUL4 186 1 5 HELIX 41 AE5 ASNH5 28 GLUH5 30 5 3 HELIX 42 AE6 ASPH5 62 LYSH5 65 5 4 HELIX 43 AE7 ARGH5 87 THRH5 91 5 5 HELIX 44 AE8 SERH5 164 ALAH5 166 5 3 HELIX 45 AE9 SERH5 195 GLYH5 198 5 4 HELIX 46 AF1 LYSH5 209 ASNH5 212 5 4 HELIX 47 AF2 ARGL5 79 SERL5 83 5 5 HELIX 48 AF3 SERL5 120 SERL5 126 1 7 HELIX 49 AF4 LYSL5 182 GLUL5 186 1 5 SHEET 1 AA1 4 GLN H 3 SER H 7 0 SHEET 2 AA1 4 LEU H 18 SER H 25 -1 O SER H 25 N GLN H 3 SHEET 3 AA1 4 SER H 78 MET H 83 -1 O MET H 83 N LEU H 18 SHEET 4 AA1 4 PHE H 68 ASP H 73 -1 N SER H 71 O TYR H 80 SHEET 1 AA2 6 GLY H 10 VAL H 12 0 SHEET 2 AA2 6 THR H 115 VAL H 119 1 O THR H 118 N GLY H 10 SHEET 3 AA2 6 ALA H 92 TYR H 101 -1 N TYR H 94 O THR H 115 SHEET 4 AA2 6 PHE H 32 GLN H 39 -1 N SER H 35 O ALA H 97 SHEET 5 AA2 6 LEU H 45 ILE H 51 -1 O VAL H 48 N TRP H 36 SHEET 6 AA2 6 ILE H 58 TYR H 60 -1 O GLY H 59 N SER H 50 SHEET 1 AA3 4 GLY H 10 VAL H 12 0 SHEET 2 AA3 4 THR H 115 VAL H 119 1 O THR H 118 N GLY H 10 SHEET 3 AA3 4 ALA H 92 TYR H 101 -1 N TYR H 94 O THR H 115 SHEET 4 AA3 4 TYR H 105 TYR H 106 -1 O TYR H 105 N TYR H 101 SHEET 1 AA4 4 SER H 128 LEU H 132 0 SHEET 2 AA4 4 THR H 143 TYR H 153 -1 O LEU H 149 N PHE H 130 SHEET 3 AA4 4 TYR H 184 PRO H 193 -1 O VAL H 192 N ALA H 144 SHEET 4 AA4 4 VAL H 171 THR H 173 -1 N HIS H 172 O VAL H 189 SHEET 1 AA5 4 SER H 128 LEU H 132 0 SHEET 2 AA5 4 THR H 143 TYR H 153 -1 O LEU H 149 N PHE H 130 SHEET 3 AA5 4 TYR H 184 PRO H 193 -1 O VAL H 192 N ALA H 144 SHEET 4 AA5 4 VAL H 177 LEU H 178 -1 N VAL H 177 O SER H 185 SHEET 1 AA6 3 THR H 159 TRP H 162 0 SHEET 2 AA6 3 ILE H 203 HIS H 208 -1 O ASN H 205 N SER H 161 SHEET 3 AA6 3 THR H 213 ARG H 218 -1 O VAL H 215 N VAL H 206 SHEET 1 AA7 4 MET L 4 SER L 7 0 SHEET 2 AA7 4 ALA L 19 ALA L 25 -1 O ARG L 24 N THR L 5 SHEET 3 AA7 4 ASP L 70 VAL L 75 -1 O LEU L 73 N LEU L 21 SHEET 4 AA7 4 PHE L 62 SER L 67 -1 N SER L 63 O THR L 74 SHEET 1 AA8 6 THR L 10 VAL L 13 0 SHEET 2 AA8 6 THR L 101 ILE L 105 1 O GLU L 104 N LEU L 11 SHEET 3 AA8 6 ALA L 84 GLN L 90 -1 N TYR L 86 O THR L 101 SHEET 4 AA8 6 LEU L 33 HIS L 38 -1 N TYR L 36 O TYR L 87 SHEET 5 AA8 6 ARG L 45 PHE L 49 -1 O LEU L 47 N TRP L 35 SHEET 6 AA8 6 THR L 53 ARG L 54 -1 O THR L 53 N PHE L 49 SHEET 1 AA9 4 THR L 10 VAL L 13 0 SHEET 2 AA9 4 THR L 101 ILE L 105 1 O GLU L 104 N LEU L 11 SHEET 3 AA9 4 ALA L 84 GLN L 90 -1 N TYR L 86 O THR L 101 SHEET 4 AA9 4 THR L 96 PHE L 97 -1 O THR L 96 N GLN L 90 SHEET 1 AB1 4 SER L 113 PHE L 117 0 SHEET 2 AB1 4 THR L 128 PHE L 138 -1 O LEU L 134 N PHE L 115 SHEET 3 AB1 4 TYR L 172 SER L 181 -1 O LEU L 178 N VAL L 131 SHEET 4 AB1 4 SER L 158 VAL L 162 -1 N GLN L 159 O THR L 177 SHEET 1 AB2 4 ALA L 152 LEU L 153 0 SHEET 2 AB2 4 LYS L 144 VAL L 149 -1 N VAL L 149 O ALA L 152 SHEET 3 AB2 4 VAL L 190 THR L 196 -1 O GLU L 194 N GLN L 146 SHEET 4 AB2 4 VAL L 204 ASN L 209 -1 O VAL L 204 N VAL L 195 SHEET 1 AB3 4 GLNH2 3 SERH2 7 0 SHEET 2 AB3 4 LEUH2 18 SERH2 25 -1 O SERH2 21 N SERH2 7 SHEET 3 AB3 4 SERH2 78 METH2 83 -1 O METH2 83 N LEUH2 18 SHEET 4 AB3 4 PHEH2 68 ASPH2 73 -1 N THRH2 69 O GLNH2 82 SHEET 1 AB4 6 GLYH2 10 VALH2 12 0 SHEET 2 AB4 6 THRH2 115 VALH2 119 1 O THRH2 118 N GLYH2 10 SHEET 3 AB4 6 ALAH2 92 TYRH2 101 -1 N TYRH2 94 O THRH2 115 SHEET 4 AB4 6 PHEH2 32 GLNH2 39 -1 N VALH2 37 O TYRH2 95 SHEET 5 AB4 6 LEUH2 45 ILEH2 51 -1 O VALH2 48 N TRPH2 36 SHEET 6 AB4 6 ILEH2 58 TYRH2 60 -1 O GLYH2 59 N SERH2 50 SHEET 1 AB5 4 GLYH2 10 VALH2 12 0 SHEET 2 AB5 4 THRH2 115 VALH2 119 1 O THRH2 118 N GLYH2 10 SHEET 3 AB5 4 ALAH2 92 TYRH2 101 -1 N TYRH2 94 O THRH2 115 SHEET 4 AB5 4 TYRH2 105 TYRH2 106 -1 O TYRH2 105 N TYRH2 101 SHEET 1 AB6 4 SERH2 128 LEUH2 132 0 SHEET 2 AB6 4 THRH2 143 TYRH2 153 -1 O LEUH2 149 N PHEH2 130 SHEET 3 AB6 4 TYRH2 184 PROH2 193 -1 O TYRH2 184 N TYRH2 153 SHEET 4 AB6 4 VALH2 171 THRH2 173 -1 N HISH2 172 O VALH2 189 SHEET 1 AB7 4 SERH2 128 LEUH2 132 0 SHEET 2 AB7 4 THRH2 143 TYRH2 153 -1 O LEUH2 149 N PHEH2 130 SHEET 3 AB7 4 TYRH2 184 PROH2 193 -1 O TYRH2 184 N TYRH2 153 SHEET 4 AB7 4 VALH2 177 LEUH2 178 -1 N VALH2 177 O SERH2 185 SHEET 1 AB8 3 THRH2 159 TRPH2 162 0 SHEET 2 AB8 3 ILEH2 203 HISH2 208 -1 O ASNH2 207 N THRH2 159 SHEET 3 AB8 3 THRH2 213 ARGH2 218 -1 O VALH2 215 N VALH2 206 SHEET 1 AB9 4 METL2 4 SERL2 7 0 SHEET 2 AB9 4 ALAL2 19 ALAL2 25 -1 O ARGL2 24 N THRL2 5 SHEET 3 AB9 4 ASPL2 70 VALL2 75 -1 O LEUL2 73 N LEUL2 21 SHEET 4 AB9 4 PHEL2 62 SERL2 67 -1 N SERL2 63 O THRL2 74 SHEET 1 AC1 6 THRL2 10 VALL2 13 0 SHEET 2 AC1 6 THRL2 101 ILEL2 105 1 O GLUL2 104 N LEUL2 11 SHEET 3 AC1 6 ALAL2 84 GLNL2 90 -1 N TYRL2 86 O THRL2 101 SHEET 4 AC1 6 LEUL2 33 HISL2 38 -1 N TYRL2 36 O TYRL2 87 SHEET 5 AC1 6 ARGL2 45 PHEL2 49 -1 O LEUL2 47 N TRPL2 35 SHEET 6 AC1 6 THRL2 53 ARGL2 54 -1 O THRL2 53 N PHEL2 49 SHEET 1 AC2 4 THRL2 10 VALL2 13 0 SHEET 2 AC2 4 THRL2 101 ILEL2 105 1 O GLUL2 104 N LEUL2 11 SHEET 3 AC2 4 ALAL2 84 GLNL2 90 -1 N TYRL2 86 O THRL2 101 SHEET 4 AC2 4 THRL2 96 PHEL2 97 -1 O THRL2 96 N GLNL2 90 SHEET 1 AC3 4 SERL2 113 PHEL2 117 0 SHEET 2 AC3 4 THRL2 128 PHEL2 138 -1 O LEUL2 134 N PHEL2 115 SHEET 3 AC3 4 TYRL2 172 SERL2 181 -1 O LEUL2 174 N LEUL2 135 SHEET 4 AC3 4 SERL2 158 VALL2 162 -1 N GLNL2 159 O THRL2 177 SHEET 1 AC4 4 ALAL2 152 LEUL2 153 0 SHEET 2 AC4 4 LYSL2 144 VALL2 149 -1 N VALL2 149 O ALAL2 152 SHEET 3 AC4 4 VALL2 190 THRL2 196 -1 O GLUL2 194 N GLNL2 146 SHEET 4 AC4 4 VALL2 204 ASNL2 209 -1 O VALL2 204 N VALL2 195 SHEET 1 AC5 4 GLNH3 3 SERH3 7 0 SHEET 2 AC5 4 LEUH3 18 SERH3 25 -1 O ALAH3 23 N LEUH3 5 SHEET 3 AC5 4 SERH3 78 METH3 83 -1 O METH3 83 N LEUH3 18 SHEET 4 AC5 4 PHEH3 68 ASPH3 73 -1 N SERH3 71 O TYRH3 80 SHEET 1 AC6 6 GLYH3 10 VALH3 12 0 SHEET 2 AC6 6 THRH3 115 VALH3 119 1 O THRH3 118 N GLYH3 10 SHEET 3 AC6 6 ALAH3 92 TYRH3 101 -1 N TYRH3 94 O THRH3 115 SHEET 4 AC6 6 PHEH3 32 GLNH3 39 -1 N VALH3 37 O TYRH3 95 SHEET 5 AC6 6 LEUH3 45 ILEH3 51 -1 O VALH3 48 N TRPH3 36 SHEET 6 AC6 6 ILEH3 58 TYRH3 60 -1 O GLYH3 59 N SERH3 50 SHEET 1 AC7 4 GLYH3 10 VALH3 12 0 SHEET 2 AC7 4 THRH3 115 VALH3 119 1 O THRH3 118 N GLYH3 10 SHEET 3 AC7 4 ALAH3 92 TYRH3 101 -1 N TYRH3 94 O THRH3 115 SHEET 4 AC7 4 TYRH3 105 TYRH3 106 -1 O TYRH3 105 N TYRH3 101 SHEET 1 AC8 4 SERH3 128 LEUH3 132 0 SHEET 2 AC8 4 ALAH3 144 TYRH3 153 -1 O LEUH3 149 N PHEH3 130 SHEET 3 AC8 4 TYRH3 184 VALH3 192 -1 O VALH3 192 N ALAH3 144 SHEET 4 AC8 4 VALH3 171 THRH3 173 -1 N HISH3 172 O VALH3 189 SHEET 1 AC9 4 SERH3 128 LEUH3 132 0 SHEET 2 AC9 4 ALAH3 144 TYRH3 153 -1 O LEUH3 149 N PHEH3 130 SHEET 3 AC9 4 TYRH3 184 VALH3 192 -1 O VALH3 192 N ALAH3 144 SHEET 4 AC9 4 VALH3 177 LEUH3 178 -1 N VALH3 177 O SERH3 185 SHEET 1 AD1 3 THRH3 159 TRPH3 162 0 SHEET 2 AD1 3 ILEH3 203 HISH3 208 -1 O ASNH3 205 N SERH3 161 SHEET 3 AD1 3 THRH3 213 ARGH3 218 -1 O THRH3 213 N HISH3 208 SHEET 1 AD2 4 METL3 4 SERL3 7 0 SHEET 2 AD2 4 ALAL3 19 ALAL3 25 -1 O ARGL3 24 N THRL3 5 SHEET 3 AD2 4 ASPL3 70 VALL3 75 -1 O LEUL3 73 N LEUL3 21 SHEET 4 AD2 4 PHEL3 62 SERL3 67 -1 N SERL3 63 O THRL3 74 SHEET 1 AD3 6 THRL3 10 VALL3 13 0 SHEET 2 AD3 6 THRL3 101 ILEL3 105 1 O GLUL3 104 N LEUL3 11 SHEET 3 AD3 6 ALAL3 84 GLNL3 90 -1 N ALAL3 84 O LEUL3 103 SHEET 4 AD3 6 LEUL3 33 HISL3 38 -1 N TYRL3 36 O TYRL3 87 SHEET 5 AD3 6 ARGL3 45 PHEL3 49 -1 O LEUL3 47 N TRPL3 35 SHEET 6 AD3 6 THRL3 53 ARGL3 54 -1 O THRL3 53 N PHEL3 49 SHEET 1 AD4 4 THRL3 10 VALL3 13 0 SHEET 2 AD4 4 THRL3 101 ILEL3 105 1 O GLUL3 104 N LEUL3 11 SHEET 3 AD4 4 ALAL3 84 GLNL3 90 -1 N ALAL3 84 O LEUL3 103 SHEET 4 AD4 4 THRL3 96 PHEL3 97 -1 O THRL3 96 N GLNL3 90 SHEET 1 AD5 4 SERL3 113 PHEL3 117 0 SHEET 2 AD5 4 THRL3 128 PHEL3 138 -1 O LEUL3 134 N PHEL3 115 SHEET 3 AD5 4 TYRL3 172 SERL3 181 -1 O LEUL3 180 N ALAL3 129 SHEET 4 AD5 4 SERL3 158 VALL3 162 -1 N GLNL3 159 O THRL3 177 SHEET 1 AD6 4 ALAL3 152 LEUL3 153 0 SHEET 2 AD6 4 LYSL3 144 VALL3 149 -1 N VALL3 149 O ALAL3 152 SHEET 3 AD6 4 VALL3 190 THRL3 196 -1 O GLUL3 194 N GLNL3 146 SHEET 4 AD6 4 VALL3 204 ASNL3 209 -1 O VALL3 204 N VALL3 195 SHEET 1 AD7 4 GLNH4 3 SERH4 7 0 SHEET 2 AD7 4 LEUH4 18 SERH4 25 -1 O SERH4 21 N SERH4 7 SHEET 3 AD7 4 SERH4 78 METH4 83 -1 O METH4 83 N LEUH4 18 SHEET 4 AD7 4 PHEH4 68 ASPH4 73 -1 N SERH4 71 O TYRH4 80 SHEET 1 AD8 6 GLYH4 10 VALH4 12 0 SHEET 2 AD8 6 THRH4 115 VALH4 119 1 O THRH4 118 N VALH4 12 SHEET 3 AD8 6 ALAH4 92 TYRH4 101 -1 N TYRH4 94 O THRH4 115 SHEET 4 AD8 6 PHEH4 32 GLNH4 39 -1 N VALH4 37 O TYRH4 95 SHEET 5 AD8 6 LEUH4 45 ILEH4 51 -1 O GLUH4 46 N ARGH4 38 SHEET 6 AD8 6 ILEH4 58 TYRH4 60 -1 O GLYH4 59 N SERH4 50 SHEET 1 AD9 4 GLYH4 10 VALH4 12 0 SHEET 2 AD9 4 THRH4 115 VALH4 119 1 O THRH4 118 N VALH4 12 SHEET 3 AD9 4 ALAH4 92 TYRH4 101 -1 N TYRH4 94 O THRH4 115 SHEET 4 AD9 4 TYRH4 105 TYRH4 106 -1 O TYRH4 105 N TYRH4 101 SHEET 1 AE1 4 SERH4 128 LEUH4 132 0 SHEET 2 AE1 4 THRH4 143 TYRH4 153 -1 O LEUH4 149 N PHEH4 130 SHEET 3 AE1 4 TYRH4 184 PROH4 193 -1 O TYRH4 184 N TYRH4 153 SHEET 4 AE1 4 VALH4 171 THRH4 173 -1 N HISH4 172 O VALH4 189 SHEET 1 AE2 4 SERH4 128 LEUH4 132 0 SHEET 2 AE2 4 THRH4 143 TYRH4 153 -1 O LEUH4 149 N PHEH4 130 SHEET 3 AE2 4 TYRH4 184 PROH4 193 -1 O TYRH4 184 N TYRH4 153 SHEET 4 AE2 4 VALH4 177 LEUH4 178 -1 N VALH4 177 O SERH4 185 SHEET 1 AE3 3 THRH4 159 TRPH4 162 0 SHEET 2 AE3 3 ILEH4 203 HISH4 208 -1 O ASNH4 205 N SERH4 161 SHEET 3 AE3 3 THRH4 213 ARGH4 218 -1 O VALH4 215 N VALH4 206 SHEET 1 AE4 4 METL4 4 SERL4 7 0 SHEET 2 AE4 4 ALAL4 19 ALAL4 25 -1 O ARGL4 24 N THRL4 5 SHEET 3 AE4 4 ASPL4 70 VALL4 75 -1 O LEUL4 73 N LEUL4 21 SHEET 4 AE4 4 PHEL4 62 SERL4 67 -1 N SERL4 63 O THRL4 74 SHEET 1 AE5 6 THRL4 10 VALL4 13 0 SHEET 2 AE5 6 THRL4 101 ILEL4 105 1 O GLUL4 104 N LEUL4 11 SHEET 3 AE5 6 ALAL4 84 GLNL4 90 -1 N ALAL4 84 O LEUL4 103 SHEET 4 AE5 6 LEUL4 33 HISL4 38 -1 N TYRL4 36 O TYRL4 87 SHEET 5 AE5 6 ARGL4 45 PHEL4 49 -1 O LEUL4 47 N TRPL4 35 SHEET 6 AE5 6 THRL4 53 ARGL4 54 -1 O THRL4 53 N PHEL4 49 SHEET 1 AE6 4 THRL4 10 VALL4 13 0 SHEET 2 AE6 4 THRL4 101 ILEL4 105 1 O GLUL4 104 N LEUL4 11 SHEET 3 AE6 4 ALAL4 84 GLNL4 90 -1 N ALAL4 84 O LEUL4 103 SHEET 4 AE6 4 THRL4 96 PHEL4 97 -1 O THRL4 96 N GLNL4 90 SHEET 1 AE7 4 SERL4 113 PHEL4 117 0 SHEET 2 AE7 4 THRL4 128 PHEL4 138 -1 O LEUL4 134 N PHEL4 115 SHEET 3 AE7 4 TYRL4 172 SERL4 181 -1 O LEUL4 178 N VALL4 131 SHEET 4 AE7 4 SERL4 158 VALL4 162 -1 N SERL4 161 O SERL4 175 SHEET 1 AE8 4 ALAL4 152 LEUL4 153 0 SHEET 2 AE8 4 LYSL4 144 VALL4 149 -1 N VALL4 149 O ALAL4 152 SHEET 3 AE8 4 VALL4 190 THRL4 196 -1 O ALAL4 192 N LYSL4 148 SHEET 4 AE8 4 VALL4 204 ASNL4 209 -1 O VALL4 204 N VALL4 195 SHEET 1 AE9 4 GLNH5 3 SERH5 7 0 SHEET 2 AE9 4 LEUH5 18 SERH5 25 -1 O SERH5 21 N SERH5 7 SHEET 3 AE9 4 SERH5 78 METH5 83 -1 O METH5 83 N LEUH5 18 SHEET 4 AE9 4 PHEH5 68 ASPH5 73 -1 N THRH5 69 O GLNH5 82 SHEET 1 AF1 6 GLYH5 10 VALH5 12 0 SHEET 2 AF1 6 THRH5 115 VALH5 119 1 O THRH5 118 N GLYH5 10 SHEET 3 AF1 6 ALAH5 92 TYRH5 101 -1 N TYRH5 94 O THRH5 115 SHEET 4 AF1 6 PHEH5 32 GLNH5 39 -1 N VALH5 37 O TYRH5 95 SHEET 5 AF1 6 LEUH5 45 ILEH5 51 -1 O VALH5 48 N TRPH5 36 SHEET 6 AF1 6 ILEH5 58 TYRH5 60 -1 O GLYH5 59 N SERH5 50 SHEET 1 AF2 4 GLYH5 10 VALH5 12 0 SHEET 2 AF2 4 THRH5 115 VALH5 119 1 O THRH5 118 N GLYH5 10 SHEET 3 AF2 4 ALAH5 92 TYRH5 101 -1 N TYRH5 94 O THRH5 115 SHEET 4 AF2 4 TYRH5 105 TYRH5 106 -1 O TYRH5 105 N TYRH5 101 SHEET 1 AF3 4 SERH5 128 LEUH5 132 0 SHEET 2 AF3 4 THRH5 143 TYRH5 153 -1 O LEUH5 149 N PHEH5 130 SHEET 3 AF3 4 TYRH5 184 PROH5 193 -1 O TYRH5 184 N TYRH5 153 SHEET 4 AF3 4 VALH5 171 THRH5 173 -1 N HISH5 172 O VALH5 189 SHEET 1 AF4 4 SERH5 128 LEUH5 132 0 SHEET 2 AF4 4 THRH5 143 TYRH5 153 -1 O LEUH5 149 N PHEH5 130 SHEET 3 AF4 4 TYRH5 184 PROH5 193 -1 O TYRH5 184 N TYRH5 153 SHEET 4 AF4 4 VALH5 177 LEUH5 178 -1 N VALH5 177 O SERH5 185 SHEET 1 AF5 3 THRH5 159 TRPH5 162 0 SHEET 2 AF5 3 ILEH5 203 HISH5 208 -1 O ASNH5 207 N THRH5 159 SHEET 3 AF5 3 THRH5 213 ARGH5 218 -1 O VALH5 215 N VALH5 206 SHEET 1 AF6 4 METL5 4 SERL5 7 0 SHEET 2 AF6 4 ALAL5 19 ALAL5 25 -1 O ARGL5 24 N THRL5 5 SHEET 3 AF6 4 ASPL5 70 VALL5 75 -1 O LEUL5 73 N LEUL5 21 SHEET 4 AF6 4 PHEL5 62 SERL5 67 -1 N SERL5 63 O THRL5 74 SHEET 1 AF7 6 THRL5 10 VALL5 13 0 SHEET 2 AF7 6 THRL5 101 ILEL5 105 1 O GLUL5 104 N LEUL5 11 SHEET 3 AF7 6 ALAL5 84 GLNL5 90 -1 N TYRL5 86 O THRL5 101 SHEET 4 AF7 6 LEUL5 33 HISL5 38 -1 N TYRL5 36 O TYRL5 87 SHEET 5 AF7 6 ARGL5 45 PHEL5 49 -1 O LEUL5 47 N TRPL5 35 SHEET 6 AF7 6 THRL5 53 ARGL5 54 -1 O THRL5 53 N PHEL5 49 SHEET 1 AF8 4 THRL5 10 VALL5 13 0 SHEET 2 AF8 4 THRL5 101 ILEL5 105 1 O GLUL5 104 N LEUL5 11 SHEET 3 AF8 4 ALAL5 84 GLNL5 90 -1 N TYRL5 86 O THRL5 101 SHEET 4 AF8 4 THRL5 96 PHEL5 97 -1 O THRL5 96 N GLNL5 90 SHEET 1 AF9 4 SERL5 113 PHEL5 117 0 SHEET 2 AF9 4 THRL5 128 PHEL5 138 -1 O LEUL5 134 N PHEL5 115 SHEET 3 AF9 4 TYRL5 172 SERL5 181 -1 O LEUL5 178 N VALL5 131 SHEET 4 AF9 4 SERL5 158 VALL5 162 -1 N SERL5 161 O SERL5 175 SHEET 1 AG1 4 ALAL5 152 LEUL5 153 0 SHEET 2 AG1 4 LYSL5 144 VALL5 149 -1 N VALL5 149 O ALAL5 152 SHEET 3 AG1 4 VALL5 190 THRL5 196 -1 O ALAL5 192 N LYSL5 148 SHEET 4 AG1 4 VALL5 204 ASNL5 209 -1 O VALL5 204 N VALL5 195 SSBOND 1 CYS H 22 CYS H 96 1555 1555 2.05 SSBOND 2 CYS H 148 CYS H 204 1555 1555 2.03 SSBOND 3 CYS L 23 CYS L 88 1555 1555 2.10 SSBOND 4 CYS L 133 CYS L 193 1555 1555 2.02 SSBOND 5 CYSH2 22 CYSH2 96 1555 1555 2.04 SSBOND 6 CYSH2 148 CYSH2 204 1555 1555 2.03 SSBOND 7 CYSL2 23 CYSL2 88 1555 1555 2.09 SSBOND 8 CYSL2 133 CYSL2 193 1555 1555 2.04 SSBOND 9 CYSH3 22 CYSH3 96 1555 1555 2.05 SSBOND 10 CYSH3 148 CYSH3 204 1555 1555 2.03 SSBOND 11 CYSL3 23 CYSL3 88 1555 1555 2.09 SSBOND 12 CYSL3 133 CYSL3 193 1555 1555 2.04 SSBOND 13 CYSH4 22 CYSH4 96 1555 1555 2.07 SSBOND 14 CYSH4 148 CYSH4 204 1555 1555 2.04 SSBOND 15 CYSL4 23 CYSL4 88 1555 1555 2.10 SSBOND 16 CYSL4 133 CYSL4 193 1555 1555 2.03 SSBOND 17 CYSH5 22 CYSH5 96 1555 1555 2.05 SSBOND 18 CYSH5 148 CYSH5 204 1555 1555 2.04 SSBOND 19 CYSL5 23 CYSL5 88 1555 1555 2.09 SSBOND 20 CYSL5 133 CYSL5 193 1555 1555 2.03 LINK O5 BXY A 1 C1 BXY A 2 1555 1555 1.43 LINK O3 BXY A 2 C1 BXY A 3 1555 1555 1.43 LINK O5 BXY A 2 C1 BXY A 6 1555 1555 1.43 LINK O2 BXY A 3 C1 BXX A 4 1555 1555 1.43 LINK O5 BXX A 4 C1 MAN A 5 1555 1555 1.44 LINK O2 BXY A 6 C1 BXX A 7 1555 1555 1.43 LINK O5 BXY B 1 C1 BXY B 2 1555 1555 1.43 LINK O3 BXY B 2 C1 BXY B 3 1555 1555 1.43 LINK O5 BXY B 2 C1 BXY B 6 1555 1555 1.43 LINK O2 BXY B 3 C1 BXX B 4 1555 1555 1.45 LINK O5 BXX B 4 C1 MAN B 5 1555 1555 1.45 LINK O2 BXY B 6 C1 BXX B 7 1555 1555 1.43 LINK O5 BXY C 1 C1 BXY C 2 1555 1555 1.41 LINK O3 BXY C 2 C1 BXY C 3 1555 1555 1.43 LINK O5 BXY C 2 C1 BXY C 6 1555 1555 1.43 LINK O2 BXY C 3 C1 BXX C 4 1555 1555 1.45 LINK O5 BXX C 4 C1 MAN C 5 1555 1555 1.46 LINK O2 BXY C 6 C1 BXX C 7 1555 1555 1.43 LINK O5 BXY D 1 C1 BXY D 2 1555 1555 1.43 LINK O3 BXY D 2 C1 BXY D 3 1555 1555 1.44 LINK O5 BXY D 2 C1 BXY D 6 1555 1555 1.42 LINK O2 BXY D 3 C1 BXX D 4 1555 1555 1.45 LINK O5 BXX D 4 C1 MAN D 5 1555 1555 1.46 LINK O2 BXY D 6 C1 BXX D 7 1555 1555 1.42 LINK O5 BXY E 1 C1 BXY E 2 1555 1555 1.42 LINK O3 BXY E 2 C1 BXY E 3 1555 1555 1.43 LINK O5 BXY E 2 C1 BXY E 6 1555 1555 1.43 LINK O2 BXY E 3 C1 BXX E 4 1555 1555 1.43 LINK O5 BXX E 4 C1 MAN E 5 1555 1555 1.46 LINK O2 BXY E 6 C1 BXX E 7 1555 1555 1.43 CISPEP 1 PHE H 154 PRO H 155 0 -3.67 CISPEP 2 GLU H 156 PRO H 157 0 2.21 CISPEP 3 SER L 7 PRO L 8 0 -3.29 CISPEP 4 TYR L 139 PRO L 140 0 4.65 CISPEP 5 PHEH2 154 PROH2 155 0 -4.83 CISPEP 6 GLUH2 156 PROH2 157 0 2.68 CISPEP 7 SERL2 7 PROL2 8 0 -3.10 CISPEP 8 TYRL2 139 PROL2 140 0 6.32 CISPEP 9 PHEH3 154 PROH3 155 0 -6.94 CISPEP 10 GLUH3 156 PROH3 157 0 4.04 CISPEP 11 SERL3 7 PROL3 8 0 -1.73 CISPEP 12 TYRL3 139 PROL3 140 0 5.80 CISPEP 13 PHEH4 154 PROH4 155 0 -4.97 CISPEP 14 GLUH4 156 PROH4 157 0 2.66 CISPEP 15 SERL4 7 PROL4 8 0 -4.02 CISPEP 16 TYRL4 139 PROL4 140 0 5.75 CISPEP 17 PHEH5 154 PROH5 155 0 -5.49 CISPEP 18 GLUH5 156 PROH5 157 0 4.19 CISPEP 19 SERL5 7 PROL5 8 0 -3.14 CISPEP 20 TYRL5 139 PROL5 140 0 6.33 CRYST1 85.930 149.260 115.360 90.00 99.32 90.00 P 1 21 1 10 ORIGX1 1.000000 0.000000 0.000000 0.00000 ORIGX2 0.000000 1.000000 0.000000 0.00000 ORIGX3 0.000000 0.000000 1.000000 0.00000 SCALE1 0.011637 0.000000 0.001909 0.00000 SCALE2 0.000000 0.006700 0.000000 0.00000 SCALE3 0.000000 0.000000 0.008784 0.00000 MTRIX1 1 0.538697 -0.761582 0.360274 -14.00509 1 MTRIX2 1 0.782955 0.294637 -0.547878 -16.47522 1 MTRIX3 1 0.311104 0.577219 0.755005 45.53587 1 MTRIX1 2 0.349354 -0.620227 -0.702332 -78.40155 1 MTRIX2 2 -0.552043 -0.741899 0.380572 -25.02591 1 MTRIX3 2 -0.757100 0.254763 -0.601578 -76.16809 1 MTRIX1 3 -0.415908 -0.436495 0.797805 -24.09855 1 MTRIX2 3 0.550406 -0.819177 -0.161253 26.30329 1 MTRIX3 3 0.723929 0.372050 0.580952 -4.81509 1 MTRIX1 4 0.454933 0.850081 0.265328 24.10050 1 MTRIX2 4 -0.872684 0.366229 0.322952 27.67466 1 MTRIX3 4 0.177364 -0.378469 0.908462 48.19115 1 MTRIX1 5 0.537670 -0.764603 0.355376 -14.29373 1 MTRIX2 5 0.781974 0.294573 -0.549312 -16.46341 1 MTRIX3 5 0.315321 0.573244 0.756283 45.68134 1 MTRIX1 6 0.313925 -0.610884 -0.726823 -79.40717 1 MTRIX2 6 -0.579842 -0.729532 0.362720 -26.52675 1 MTRIX3 6 -0.751820 0.307576 -0.583235 -75.36077 1 MTRIX1 7 -0.416556 -0.458386 0.785088 -24.83621 1 MTRIX2 7 0.492603 -0.839622 -0.228860 22.93589 1 MTRIX3 7 0.764083 0.291404 0.575552 -4.79624 1 MTRIX1 8 0.485124 0.825416 0.288691 25.57728 1 MTRIX2 8 -0.855508 0.379671 0.352074 28.86574 1 MTRIX3 8 0.181000 -0.417777 0.890338 47.37170 1