============================================================================== >>> input coordinates: bonta_complex.pdb >>> molecular structure file: bonta_complex.mtf >>> parameter file 1 : CNS_TOPPAR:protein_rep.param >>> parameter file 2 : CNS_TOPPAR:ion.param >>> parameter file 3 : CNS_TOPPAR:water_rep.param >>> reflection file= bonta_complex_sad_phase.hkl >>> reflection file= bonta_complex.hkl >>> spacegroup: P4(3)2(1)2 >>> cell dimensions: a= 86.0322 b= 86.0322 c= 165.4235 alpha= 90 beta= 90 gamma= 90 >>> current wa= 0.579267 for target= mlhl >>> ncs= none >>> initial B-factor correction applied to fobs : >>> B11= -1.008 B22= -1.008 B33= 2.016 >>> B12= 0.000 B13= 0.000 B23= 0.000 >>> B-factor correction applied to coordinate array B: 0.110 >>> B-correction resolution: 6.0 - 2.1 >>> bulk solvent: density level= 0.321366 e/A^3, B-factor= 48.948 A^2 =================================== summary ================================== resolution range: 500.0 - 2.1 A R-values: initial r= 0.2775 free_r= 0.3021 after B-factor and/or bulk solvent correction r= 0.2181 free_r= 0.2479 Monitor for target "mlhl" is R-value : working set= 0.2181 test set= 0.2479 luzzati coordinate error (5.0 - 2.1 A ): 0.26 A cross-validated luzzati coordinate error (5.0 - 2.1 A ): 0.31 A sigmaa coordinate error (5.0 - 2.1 A ): 0.18 A cross-validated sigmaa coordinate error (5.0 - 2.1 A ): 0.20 A rmsd bonds= 0.006472 with 2 bond violations > 0.05 rmsd angles= 1.23161 with 10 angle violations > 8.0 rmsd dihedrals= 22.40175 with 1 angle violations > 60.0 rmsd improper= 0.83549 with 13 angle violations > 3.0 ================================== B-factors ================================= average B-factor= 32.4919 minimum B-factor= 11.3897 maximum B-factor= 83.6897 B rmsd for bonded mainchain atoms= 1.578 B rmsd for bonded sidechain atoms= 2.225 B rmsd for angle mainchain atoms= 2.574 B rmsd for angle sidechain atoms= 3.268 ================================ diffraction data ============================ reflections with |Fobs|/sigma_F < 0.0 rejected reflections with |Fobs| > 10000 * rms(Fobs) rejected anomalous diffraction data was input theoretical total number of refl. in resol. range: 69232 ( 100.0 % ) number of unobserved reflections (no entry or |F|=0): 810 ( 1.2 % ) number of reflections rejected: 0 ( 0.0 % ) total number of reflections used: 68422 ( 98.8 % ) number of reflections in working set: 65003 ( 93.9 % ) number of reflections in test set: 3419 ( 4.9 % ) =======> completeness Test set (test = 1): #bin | resolution range | #refl | 1 4.52 500.01 333 0.0481 2 3.59 4.52 394 0.0570 3 3.14 3.59 330 0.0475 4 2.85 3.14 369 0.0533 5 2.65 2.85 355 0.0512 6 2.49 2.65 362 0.0523 7 2.37 2.49 339 0.0489 8 2.26 2.37 294 0.0427 9 2.18 2.26 335 0.0481 10 2.10 2.18 308 0.0446 Working set: #bin | resolution range | #refl | 1 4.52 500.01 6558 0.9477 2 3.59 4.52 6522 0.9430 3 3.14 3.59 6618 0.9525 4 2.85 3.14 6552 0.9467 5 2.65 2.85 6572 0.9488 6 2.49 2.65 6469 0.9355 7 2.37 2.49 6448 0.9300 8 2.26 2.37 6442 0.9351 9 2.18 2.26 6471 0.9296 10 2.10 2.18 6351 0.9202 ================================= R-values =================================== =======> R-values with |Fobs|/sigma cutoff= 0.0 Test set (test = 1): #bin | resolution range | #refl | 1 4.52 500.01 333 0.2387 2 3.59 4.52 394 0.1903 3 3.14 3.59 330 0.2610 4 2.85 3.14 369 0.2918 5 2.65 2.85 355 0.2650 6 2.49 2.65 362 0.2792 7 2.37 2.49 339 0.2542 8 2.26 2.37 294 0.2424 9 2.18 2.26 335 0.2809 10 2.10 2.18 308 0.3209 Working set: #bin | resolution range | #refl | 1 4.52 500.01 6558 0.2242 2 3.59 4.52 6522 0.1895 3 3.14 3.59 6618 0.2257 4 2.85 3.14 6552 0.2220 5 2.65 2.85 6572 0.2151 6 2.49 2.65 6469 0.2178 7 2.37 2.49 6448 0.2116 8 2.26 2.37 6442 0.2174 9 2.18 2.26 6471 0.2455 10 2.10 2.18 6351 0.2717 =============================== sigmaa-values ================================ sigmaa calculated using cross-validated data (test set) number of bins for sigmaa calculation= 50 #bin | resolution range | #refl | 1 7.74 500.01 1357 0.9718 2 6.14 7.74 1384 0.9057 3 5.36 6.14 1386 0.9425 4 4.87 5.36 1379 0.9393 5 4.52 4.87 1385 0.9222 6 4.26 4.52 1394 0.9642 7 4.04 4.26 1387 0.9597 8 3.87 4.04 1389 0.9489 9 3.72 3.87 1369 0.9611 10 3.59 3.72 1377 0.9631 11 3.48 3.59 1396 0.9247 12 3.38 3.48 1385 0.9058 13 3.29 3.38 1391 0.9219 14 3.21 3.29 1375 0.8955 15 3.14 3.21 1401 0.9480 16 3.07 3.14 1380 0.9285 17 3.01 3.07 1378 0.8902 18 2.95 3.01 1392 0.8965 19 2.90 2.95 1380 0.8754 20 2.85 2.90 1391 0.8846 21 2.80 2.85 1391 0.8865 22 2.76 2.80 1384 0.9445 23 2.72 2.76 1383 0.8924 24 2.68 2.72 1384 0.9121 25 2.65 2.68 1385 0.8793 26 2.61 2.65 1371 0.8870 27 2.58 2.61 1401 0.9024 28 2.55 2.58 1335 0.8714 29 2.52 2.55 1361 0.9178 30 2.49 2.52 1363 0.9001 31 2.46 2.49 1334 0.9169 32 2.44 2.46 1366 0.9058 33 2.41 2.44 1358 0.8705 34 2.39 2.41 1327 0.9329 35 2.37 2.39 1402 0.9080 36 2.34 2.37 1341 0.9272 37 2.32 2.34 1347 0.9285 38 2.30 2.32 1355 0.8799 39 2.28 2.30 1365 0.9169 40 2.26 2.28 1328 0.9521 41 2.24 2.26 1398 0.8619 42 2.23 2.24 1323 0.8779 43 2.21 2.23 1323 0.9129 44 2.19 2.21 1399 0.9052 45 2.18 2.19 1363 0.9197 46 2.16 2.18 1341 0.9143 47 2.14 2.16 1335 0.8875 48 2.13 2.14 1392 0.8628 49 2.11 2.13 1319 0.8529 50 2.10 2.11 1272 0.8931 ============================ non-trans peptides ============================== there are no distorted or cis- peptide planes =============================== occupancies ================================== 52 atoms have zero occupancy => segid= A residue= LEU 200 atom name= CB segid= A residue= LEU 200 atom name= CG segid= A residue= LEU 200 atom name= CD1 segid= A residue= LEU 200 atom name= CD2 segid= A residue= GLU 201 atom name= CB segid= A residue= GLU 201 atom name= CG segid= A residue= GLU 201 atom name= CD segid= A residue= GLU 201 atom name= OE1 segid= A residue= GLU 201 atom name= OE2 segid= A residue= VAL 202 atom name= CB segid= A residue= VAL 202 atom name= CG1 segid= A residue= VAL 202 atom name= CG2 segid= A residue= ASP 203 atom name= CB segid= A residue= ASP 203 atom name= CG segid= A residue= ASP 203 atom name= OD1 segid= A residue= ASP 203 atom name= OD2 segid= A residue= THR 204 atom name= CB segid= A residue= THR 204 atom name= OG1 segid= A residue= THR 204 atom name= CG2 segid= A residue= ASN 205 atom name= CB segid= A residue= ASN 205 atom name= CG segid= A residue= ASN 205 atom name= OD1 segid= A residue= ASN 205 atom name= ND2 segid= B residue= GLU 183 atom name= CB segid= B residue= GLU 183 atom name= CG segid= B residue= GLU 183 atom name= CD segid= B residue= GLU 183 atom name= OE1 segid= B residue= GLU 183 atom name= OE2 segid= B residue= LYS 184 atom name= CB segid= B residue= LYS 184 atom name= CG segid= B residue= LYS 184 atom name= CD segid= B residue= LYS 184 atom name= CE segid= B residue= LYS 184 atom name= NZ segid= B residue= ALA 185 atom name= CB segid= B residue= ASP 186 atom name= CB segid= B residue= ASP 186 atom name= CG segid= B residue= ASP 186 atom name= OD1 segid= B residue= ASP 186 atom name= OD2 segid= B residue= SER 187 atom name= CB segid= B residue= SER 187 atom name= OG segid= B residue= ASN 188 atom name= CB segid= B residue= ASN 188 atom name= CG segid= B residue= ASN 188 atom name= OD1 segid= B residue= ASN 188 atom name= ND2 segid= B residue= LYS 189 atom name= CB segid= B residue= LYS 189 atom name= CG segid= B residue= LYS 189 atom name= CD segid= B residue= LYS 189 atom name= CE segid= B residue= LYS 189 atom name= NZ segid= B residue= THR 190 atom name= CB segid= B residue= THR 190 atom name= OG1 segid= B residue= THR 190 atom name= CG2 ================================= geometry =================================== =======> bond violations (atom-i |atom-j ) dist. equil. delta energy const. (B 167 SD |B 167 CE ) 1.740 1.791 -0.051 0.439 170.066 (B 204 C |B 204 OXT ) 1.390 1.249 0.141 32.549 1639.889 =======> angle violations (atom-i |atom-j |atom-k ) angle equil. delta energy const. (A 9 N |A 9 CA |A 9 C ) 102.731 111.200 -8.469 5.416 247.886 (A 21 N |A 21 CA |A 21 C ) 101.565 111.200 -9.635 7.011 247.886 (A 187 N |A 187 CA |A 187 C ) 102.595 111.200 -8.605 5.591 247.886 (A 305 N |A 305 CA |A 305 C ) 121.814 112.500 9.314 6.106 231.085 (A 375 N |A 375 CA |A 375 C ) 101.880 111.200 -9.320 6.560 247.886 (A 387 N |A 387 CA |A 387 C ) 119.323 111.200 8.123 4.983 247.886 (A 410 N |A 410 CA |A 410 C ) 119.803 111.200 8.603 5.588 247.886 (A 414 N |A 414 CA |A 414 C ) 102.876 111.200 -8.324 5.232 247.886 (B 175 N |B 175 CA |B 175 C ) 121.079 111.200 9.879 7.369 247.886 (B 201 N |B 201 CA |B 201 C ) 121.622 111.200 10.422 8.202 247.886 =======> improper angle violations (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period (A 25 N |A 25 CA |A 25 CD |A 24 C ) 6.268 0.000 -6.268 1.197 100.000 0 (A 116 N |A 116 CA |A 116 CD |A 115 C ) -4.303 0.000 4.303 0.564 100.000 0 (A 140 N |A 140 CA |A 140 CD |A 139 C ) -7.048 0.000 7.048 1.513 100.000 0 (A 190 CA |A 190 N |A 190 C |A 190 CB ) 39.184 35.264 -3.919 3.509 750.000 0 (A 190 N |A 190 CA |A 190 CD |A 189 C ) -3.849 0.000 3.849 0.451 100.000 0 (A 217 CA |A 217 N |A 217 C |A 217 CB ) 38.286 35.264 -3.021 2.085 750.000 0 (A 217 N |A 217 CA |A 217 CD |A 216 C ) 3.204 0.000 -3.204 0.313 100.000 0 (A 380 N |A 380 CA |A 380 CD |A 379 C ) -5.251 0.000 5.251 0.840 100.000 0 (A 410 CA |A 410 N |A 410 C |A 410 CB ) 31.321 35.264 3.944 3.553 750.000 0 (A 421 CA |A 421 N |A 421 C |A 421 CB ) 38.517 35.264 -3.253 2.417 750.000 0 (A 421 N |A 421 CA |A 421 CD |A 420 C ) -9.407 0.000 9.407 2.696 100.000 0 (B 200 CA |B 200 N |B 200 C |B 200 CB ) 30.385 35.264 4.879 5.439 750.000 0 (B 204 C |B 204 CA |B 204 OXT |B 204 O ) 12.879 0.000 -12.879 37.897 750.000 0 =======> dihedral angle violations (atom-i |atom-j |atom-k |atom-L ) angle equil. delta energy const. period (A 411 CB |A 411 CG |A 411 SD |A 411 CE ) -169.200 -90.000 79.200 9.649 5.000 2 ============================== close contacts ================================ atoms "A -59 -LEU -O " and " -3 -HOH -O " 2.4678 A apart atoms "A -74 -ASP -OD2 " and " -75 -HOH -O " 2.4651 A apart atoms "A -83 -GLU -OE2 " and " -124 -HOH -O " 2.4654 A apart atoms "A -101 -THR -OG1 " and " -49 -HOH -O " 2.4215 A apart atoms "A -147 -GLU -OE2 " and " -25 -HOH -O " 2.4601 A apart atoms "A -164 -GLU -OE2 " and " -274 -HOH -O " 2.4830 A apart atoms "A -223 -HIS -NE2 " and " -426 -ZN -ZN " 2.1617 A apart atoms "A -227 -HIS -NE2 " and " -426 -ZN -ZN " 2.1553 A apart atoms "A -262 -GLU -OE1 " and " -426 -ZN -ZN " 2.2072 A apart atoms "A -325 -GLU -OE2 " and " -290 -HOH -O " 2.4651 A apart atoms "A -326 -ASP -OD1 " and "A -328 -SER -OG " 2.4624 A apart atoms "A -352 -ASP -OD2 " and " -257 -HOH -O " 2.3091 A apart atoms "A -356 -LYS -NZ " and "B -152 -GLN -OE1 " 2.4857 A apart atoms "A -377 -ASN -ND2 " and " -258 -HOH -O " 2.4697 A apart atoms "A -393 -ARG -O " and " -108 -HOH -O " 2.4209 A apart atoms "B -170 -GLU -OE1 " and " -116 -HOH -O " 2.4922 A apart atoms "B -174 -GLN -OE1 " and " -36 -HOH -O " 2.4642 A apart atoms " -426 -ZN -ZN " and " -371 -HOH -O " 2.2536 A apart atoms " -10 -HOH -O " and " -187 -HOH -O " 2.4772 A apart atoms " -83 -HOH -O " and " -298 -HOH -O " 2.4741 A apart atoms " -184 -HOH -O " and " -251 -HOH -O " 2.4760 A apart atoms " -185 -HOH -O " and " -255 -HOH -O " 2.3784 A apart atoms " -192 -HOH -O " and " -250 -HOH -O " 2.3736 A apart ============================= crystal contacts =============================== atoms "A -306 -THR -O " and " -258 -HOH -O "(XSYM# 2) 2.7911 A apart atoms "A -307 -THR -O " and "A -383 -ASN -OD1 "(XSYM# 2) 3.0105 A apart atoms "A -307 -THR -O " and " -258 -HOH -O "(XSYM# 2) 3.3843 A apart atoms "A -309 -SER -N " and "A -411 -MET -O "(XSYM# 2) 2.7814 A apart atoms "A -309 -SER -CB " and "A -411 -MET -O "(XSYM# 2) 3.3489 A apart atoms "A -309 -SER -CB " and "A -413 -PHE -C "(XSYM# 2) 3.4863 A apart atoms "A -309 -SER -CB " and "A -413 -PHE -O "(XSYM# 2) 3.2426 A apart atoms "A -309 -SER -CB " and "A -414 -THR -OG1 "(XSYM# 2) 3.2296 A apart atoms "A -309 -SER -OG " and "A -410 -ASN -O "(XSYM# 2) 3.3281 A apart atoms "A -309 -SER -OG " and "A -411 -MET -O "(XSYM# 2) 3.4589 A apart atoms "A -309 -SER -OG " and "A -413 -PHE -C "(XSYM# 2) 3.4096 A apart atoms "A -309 -SER -OG " and "A -413 -PHE -O "(XSYM# 2) 2.6813 A apart atoms "A -310 -LEU -N " and "A -414 -THR -OG1 "(XSYM# 2) 3.0859 A apart atoms "A -310 -LEU -N " and " -10 -HOH -O "(XSYM# 2) 2.8672 A apart atoms "A -310 -LEU -CB " and " -10 -HOH -O "(XSYM# 2) 3.4217 A apart atoms "A -311 -GLN -N " and "A -414 -THR -OG1 "(XSYM# 2) 3.0922 A apart atoms "A -311 -GLN -CD " and " -62 -HOH -O "(XSYM# 2) 3.3328 A apart atoms "A -311 -GLN -CD " and " -109 -HOH -O "(XSYM# 2) 3.4872 A apart atoms "A -311 -GLN -OE1 " and "A -414 -THR -CA "(XSYM# 2) 3.4056 A apart atoms "A -311 -GLN -OE1 " and "A -415 -LYS -N "(XSYM# 2) 2.7354 A apart atoms "A -311 -GLN -OE1 " and " -62 -HOH -O "(XSYM# 2) 3.4385 A apart atoms "A -311 -GLN -OE1 " and " -109 -HOH -O "(XSYM# 2) 3.3124 A apart atoms "A -311 -GLN -NE2 " and " -266 -HOH -O "(XSYM# 2) 3.3536 A apart atoms "A -312 -TYR -CD2 " and "A -410 -ASN -ND2 "(XSYM# 2) 3.4195 A apart atoms "A -312 -TYR -CD2 " and "A -411 -MET -CA "(XSYM# 2) 3.4787 A apart atoms "A -312 -TYR -CD2 " and "A -411 -MET -CB "(XSYM# 2) 3.4456 A apart atoms "B -175 -ASN -ND2 " and " -40 -HOH -O "(XSYM# 2) 3.1225 A apart atoms " -31 -HOH -O " and " -297 -HOH -O "(XSYM# 2) 3.1282 A apart atoms " -35 -HOH -O " and " -185 -HOH -O "(XSYM# 2) 2.7172 A apart atoms " -36 -HOH -O " and " -143 -HOH -O "(XSYM# 2) 2.8914 A apart atoms " -39 -HOH -O " and " -76 -HOH -O "(XSYM# 2) 2.6219 A apart atoms " -46 -HOH -O " and " -258 -HOH -O "(XSYM# 2) 2.5104 A apart atoms " -97 -HOH -O " and " -187 -HOH -O "(XSYM# 2) 3.0558 A apart atoms " -103 -HOH -O " and " -297 -HOH -O "(XSYM# 2) 3.3690 A apart atoms " -200 -HOH -O " and " -297 -HOH -O "(XSYM# 2) 3.1729 A apart atoms "A -375 -LYS -C " and " -192 -HOH -O "(XSYM# 4) 3.4334 A apart atoms "A -375 -LYS -O " and " -192 -HOH -O "(XSYM# 4) 2.8876 A apart atoms "A -376 -ILE -CA " and " -192 -HOH -O "(XSYM# 4) 3.3913 A apart atoms "A -381 -LYS -N " and " -39 -HOH -O "(XSYM# 4) 3.0712 A apart atoms "A -382 -VAL -N " and " -39 -HOH -O "(XSYM# 4) 3.0833 A apart atoms "A -382 -VAL -CG1 " and " -39 -HOH -O "(XSYM# 4) 3.4280 A apart atoms "A -382 -VAL -CG2 " and " -39 -HOH -O "(XSYM# 4) 3.4956 A apart atoms "A -383 -ASN -ND2 " and " -8 -HOH -O "(XSYM# 4) 2.7707 A apart atoms "A -408 -ILE -O " and "B -174 -GLN -NE2 "(XSYM# 4) 3.4756 A apart atoms "A -409 -ASN -OD1 " and " -36 -HOH -O "(XSYM# 4) 2.8395 A apart atoms "A -410 -ASN -CG " and "B -174 -GLN -NE2 "(XSYM# 4) 3.4861 A apart atoms "A -410 -ASN -OD1 " and "B -174 -GLN -NE2 "(XSYM# 4) 2.7733 A apart atoms "A -410 -ASN -ND2 " and " -126 -HOH -O "(XSYM# 4) 2.9015 A apart atoms "A -411 -MET -N " and "B -174 -GLN -OE1 "(XSYM# 4) 3.0315 A apart atoms "A -411 -MET -CB " and "B -174 -GLN -OE1 "(XSYM# 4) 3.2536 A apart atoms "A -411 -MET -CG " and "B -174 -GLN -OE1 "(XSYM# 4) 3.3178 A apart atoms "A -411 -MET -SD " and " -8 -HOH -O "(XSYM# 4) 3.2734 A apart atoms "A -411 -MET -CE " and " -8 -HOH -O "(XSYM# 4) 3.2941 A apart atoms "A -411 -MET -O " and " -55 -HOH -O "(XSYM# 4) 3.1648 A apart atoms " -10 -HOH -O " and " -250 -HOH -O "(XSYM# 4) 2.6882 A apart atoms " -62 -HOH -O " and " -126 -HOH -O "(XSYM# 4) 2.9872 A apart atoms " -114 -HOH -O " and " -250 -HOH -O "(XSYM# 4) 2.5369 A apart atoms " -294 -HOH -O " and " -345 -HOH -O "(XSYM# 4) 3.2341 A apart atoms "A -5 -ASN -CG " and "A -203 -ASP -OD1 "(XSYM# 5) 3.1508 A apart atoms "A -5 -ASN -OD1 " and "A -203 -ASP -OD1 "(XSYM# 5) 3.3515 A apart atoms "A -5 -ASN -ND2 " and "A -203 -ASP -OD1 "(XSYM# 5) 3.0505 A apart atoms "A -100 -SER -OG " and "A -425 -ARG -NH2 "(XSYM# 5) 2.9680 A apart atoms "A -100 -SER -O " and "A -425 -ARG -CG "(XSYM# 5) 3.4661 A apart atoms "A -100 -SER -O " and "A -425 -ARG -NE "(XSYM# 5) 3.3524 A apart atoms "A -105 -ARG -NH2 " and "A -425 -ARG -O "(XSYM# 5) 3.0002 A apart atoms "A -204 -THR -N " and " -340 -HOH -O "(XSYM# 5) 3.4316 A apart atoms "A -204 -THR -CA " and " -340 -HOH -O "(XSYM# 5) 3.4458 A apart atoms "A -204 -THR -OG1 " and " -340 -HOH -O "(XSYM# 5) 2.6796 A apart atoms "A -206 -PRO -CB " and " -296 -HOH -O "(XSYM# 5) 2.9885 A apart atoms "A -208 -LEU -CD1 " and "B -164 -ALA -CB "(XSYM# 5) 3.3532 A apart atoms "A -208 -LEU -CD1 " and " -296 -HOH -O "(XSYM# 5) 3.4261 A apart atoms "A -246 -ASN -ND2 " and "A -393 -ARG -CD "(XSYM# 5) 3.1466 A apart atoms "A -246 -ASN -ND2 " and "A -393 -ARG -NH1 "(XSYM# 5) 3.2545 A apart atoms "A -247 -THR -O " and "A -393 -ARG -NH1 "(XSYM# 5) 2.9645 A apart atoms "A -248 -ASN -CB " and "A -387 -TYR -CE1 "(XSYM# 5) 3.4947 A apart atoms "A -248 -ASN -CG " and "A -387 -TYR -CD2 "(XSYM# 5) 3.3800 A apart atoms "A -248 -ASN -CG " and " -263 -HOH -O "(XSYM# 5) 3.3584 A apart atoms "A -248 -ASN -OD1 " and "A -393 -ARG -CZ "(XSYM# 5) 3.3403 A apart atoms "A -248 -ASN -OD1 " and "A -393 -ARG -NH1 "(XSYM# 5) 2.9735 A apart atoms "A -248 -ASN -OD1 " and "A -393 -ARG -NH2 "(XSYM# 5) 3.2259 A apart atoms "A -248 -ASN -OD1 " and " -263 -HOH -O "(XSYM# 5) 2.6401 A apart atoms "A -248 -ASN -ND2 " and "A -387 -TYR -CD2 "(XSYM# 5) 3.3001 A apart atoms "A -248 -ASN -ND2 " and "A -387 -TYR -CE2 "(XSYM# 5) 3.3823 A apart atoms "A -248 -ASN -ND2 " and " -263 -HOH -O "(XSYM# 5) 3.4615 A apart atoms "A -251 -TYR -OH " and "A -357 -PHE -CD2 "(XSYM# 5) 3.2548 A apart atoms "A -251 -TYR -OH " and " -26 -HOH -O "(XSYM# 5) 2.6558 A apart atoms "A -252 -GLU -OE2 " and "A -359 -LYS -NZ "(XSYM# 5) 2.8938 A apart atoms "A -254 -SER -O " and "A -393 -ARG -NH1 "(XSYM# 5) 3.3891 A apart atoms "A -387 -TYR -CD1 " and "A -425 -ARG -CZ "(XSYM# 5) 3.3980 A apart atoms "A -387 -TYR -CD1 " and " -291 -HOH -O "(XSYM# 5) 3.3519 A apart atoms "A -387 -TYR -CE2 " and " -348 -HOH -O "(XSYM# 5) 3.3485 A apart atoms "A -387 -TYR -OH " and " -348 -HOH -O "(XSYM# 5) 3.3792 A apart atoms "A -387 -TYR -O " and "A -425 -ARG -CZ "(XSYM# 5) 3.4797 A apart atoms "A -387 -TYR -O " and "A -425 -ARG -NH1 "(XSYM# 5) 3.0507 A apart atoms "A -387 -TYR -O " and "A -425 -ARG -NH2 "(XSYM# 5) 3.0865 A apart atoms "A -393 -ARG -NH2 " and " -291 -HOH -O "(XSYM# 5) 2.8296 A apart atoms "A -394 -ASN -CG " and " -327 -HOH -O "(XSYM# 5) 3.4351 A apart atoms "A -394 -ASN -OD1 " and " -327 -HOH -O "(XSYM# 5) 3.1820 A apart atoms "A -394 -ASN -ND2 " and " -327 -HOH -O "(XSYM# 5) 2.8878 A apart atoms "A -425 -ARG -O " and " -26 -HOH -O "(XSYM# 5) 2.7379 A apart atoms "A -425 -ARG -OXT " and " -311 -HOH -O "(XSYM# 5) 3.4839 A apart atoms " -263 -HOH -O " and " -352 -HOH -O "(XSYM# 5) 3.0680 A apart atoms "A -64 -GLU -OE2 " and "A -64 -GLU -OE2 "(XSYM# 7) 3.3973 A apart atoms "A -327 -THR -OG1 " and " -275 -HOH -O "(XSYM# 7) 3.1978 A apart =============================== occupied volume ============================== unitcell volume occupied by selected atoms = 47.89 % ==============================================================================