Residue-by-residue listing for refined_19 Page 1 ---------------------------------------- This listing highlights the residues in the structure which may need investigation. The ideal values and standard deviations against which the structure has been compared are shown in the following table: <------------------------------- I D E A L V A L U E S -------------------------------> Chi-1 dihedral Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality g(-) trans g(+) Chi-2 phi helix psi rt-hand lf-hand bond dihedral en. C-alpha ------------------------------------------------------------------------------------------ Ideal value 64.1 183.6 -66.7 177.4 -65.4 -65.3 -39.4 96.8 -85.8 2.0 180.0 -2.0 33.9 Standard deviation 15.7 16.8 15.0 18.5 11.2 11.9 11.3 14.8 10.7 .1 5.8 .8 3.5 ------------------------------------------------------------------------------------------ In the listing below, properties that deviate from these values are highlighted by asterisks and plus-signs. Each asterisk represents one standard deviation, and each plus-sign represents half a standard deviation. So, a highlight such as +***, indicates that the value of the parameter is between 3.5 and 4.0 standard deviations from the ideal value shown above. Where the deviation is greater than 4.5 standard deviations its numerical value is shown; for example, *5.5*. The final column gives the maximum deviation in each row, while the maximum column deviations are shown at the end of the listing. Also at the end are the keys to the codes used for the secondary structure and Ramachandran plot assignments. Full print-out. ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 1 MET 1 - - 181.8 - - - - - - - - 177.9 - 33.3 - 2 GLY 2 - - - - - - - - - - - 178.6 - - - 3 HIS 3 b - 179.7 - - - - - - - - 181.2 - 34.1 - 4 HIS 4 B - - -55.5 - - - - - - - 173.4 -1.0 36.0 - * * * 5 HIS 5 B - - -71.4 - - - - - - - 181.6 - 31.7 - 6 HIS 6 B - 183.0 - - - - - - - - 176.6 -1.1 34.8 - * * 7 HIS 7 b - - -71.9 - - - - - - - 176.6 - 34.4 - 8 HIS 8 b - 186.0 - - - - - - - - 175.2 - 32.1 - 9 LEU 9 B - - -67.3 - - - - - - - 185.6 - 32.3 - 10 GLU 10 B - 187.1 - 175.2 - - - - - - 182.5 -.6 34.7 - +* +* 11 MET 11 B - 181.7 - 181.4 - - - - - - 179.7 -.6 34.0 - +* +* 12 ALA 12 S b - - - - - - - - - - 178.4 -.9 34.6 - * * 13 SER 13 S b 46.6 - - - - - - - - - 183.2 - 32.4 - * * 14 GLU 14 b - 182.2 - - - - - - - - 177.5 -1.8 36.1 - 15 GLU 15 S XX 66.7 - - 180.4 - - - - - - 175.1 - 30.7 - **** **** 16 GLY 16 S - - - - - - - - - - - 184.4 -1.7 - - 17 GLN 17 e B 54.2 - - 179.8 - - - - - - 172.9 - 32.8 - * * 18 VAL 18 E B 61.8 - - - - - - - - - 184.1 - 34.0 - 19 ILE 19 E B - - -57.9 181.3 - - - - - - 181.4 -3.0 31.9 - * * Residue-by-residue listing for refined_19 Page 2 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 20 ALA 20 E B - - - - - - - - - - 179.7 -.8 34.6 - +* +* 21 CYS 21 E B - - -51.8 - - - - - - - 176.0 -2.8 35.5 - * * 22 HIS 22 S A - - -62.3 - - - - - - - 183.9 -.5 34.7 - +* +* 23 THR 23 h B 54.9 - - - - - - - - - 175.7 - 35.9 - 24 VAL 24 H A - 181.6 - - - -74.2 -25.8 - - - 179.8 - 34.5 - * * 25 GLU 25 H A - 184.3 - 180.5 - -58.1 -51.7 - - - 178.6 - 35.0 - * * 26 THR 26 H A - - -55.0 - - -61.6 -43.2 - - - 178.5 - 35.0 - 27 TRP 27 H A - 172.6 - - - -59.1 -54.8 - - - 181.6 -1.4 34.9 - * * 28 ASN 28 H A - 182.8 - - - -62.6 -42.2 - - - 181.0 -3.8 35.7 - ** ** 29 GLU 29 H A - 184.0 - 185.0 - -55.2 -47.6 - - - 183.2 -2.8 36.4 - * * 30 GLN 30 H A - - -66.9 - - -74.3 -36.2 - - - 178.3 -2.0 32.5 - 31 LEU 31 H A - - -67.1 180.8 - -63.5 -45.8 - - - 178.5 -1.9 34.4 - 32 GLN 32 H A 59.5 - - 184.9 - -64.7 -30.3 - - - 174.6 -2.5 30.7 - 33 LYS 33 H A - 178.8 - 183.7 - -69.9 -49.5 - - - 183.4 -1.3 34.2 - * * 34 ALA 34 H A - - - - - -59.8 -37.0 - - - 179.9 -3.3 33.8 - +* +* 35 ASN 35 H A - 185.8 - - - -67.6 -53.9 - - - 182.6 -2.4 37.1 - * * 36 GLU 36 H A - 180.2 - - - -62.0 -44.8 - - - 182.8 -1.8 34.2 - 37 SER 37 H A - - -57.5 - - -85.7 -3.8 - - - 179.7 -3.3 33.7 - +* *** +* *** 38 LYS 38 h L - - -61.5 185.3 - - - - - - 180.9 -.6 32.9 - +* +* 39 THR 39 t B - - -49.5 - - - - - - - 180.6 -1.3 35.3 - * * 40 LEU 40 E B - 188.9 - 173.4 - - - - - - 184.9 -.7 35.0 - +* +* 41 VAL 41 E B 58.2 - - - - - - - - - 177.1 -.8 33.7 - +* +* 42 VAL 42 E B - 180.3 - - - - - - - - 184.5 -2.4 33.1 - 43 VAL 43 E B - 180.8 - - - - - - - - 176.8 -2.7 34.9 - 44 ASP 44 E B - 171.9 - - - - - - - - 177.2 -2.5 33.7 - 45 PHE 45 E B - - -60.4 - - - - - - - 187.4 -2.8 34.8 - * * * 46 THR 46 E B - 180.0 - - - - - - - - 184.7 -1.9 35.8 - 47 ALA 47 t B - - - - - - - - - - 174.1 - 34.8 - * * 48 SER 48 T A - 183.5 - - - - - - - - 177.1 - 34.1 - 49 TRP 49 T A 58.2 - - - - - - - - - 181.7 - 32.9 - 50 CYS 50 t B - 165.0 - - - - - - -156.9 2.0 182.4 -1.2 34.7 - * *6.6* * *6.6* 51 GLY 51 h - - - - - - - - - - - 183.3 - - - 52 PRO 52 H - - - - - -52.7 -52.7 -31.1 - - - 181.9 - 38.6 - * * * * 53 CYS 53 H A 57.2 - - - - -66.4 -33.7 - -156.9 2.0 180.0 - 35.2 - *6.6* *6.6* 54 ARG 54 H A - 177.8 - 175.1 - -60.1 -29.2 - - - 178.8 -1.5 33.1 - Residue-by-residue listing for refined_19 Page 3 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 55 PHE 55 H A - 176.1 - - - -80.2 -33.4 - - - 184.6 -.8 34.0 - * +* +* 56 ILE 56 H A - 191.5 - - - -89.5 -22.9 - - - 181.8 -1.1 34.1 - ** * * ** 57 ALA 57 H A - - - - - -51.6 -47.7 - - - 179.0 -2.6 31.6 - * * 58 PRO 58 H - - - - - -59.8 -59.8 -25.6 - - - 178.9 - 38.6 - * * * 59 PHE 59 H A - 181.5 - - - -78.9 -35.7 - - - 177.8 -1.1 33.1 - * * * 60 PHE 60 H A - 183.6 - - - -68.3 -33.6 - - - 176.3 -1.5 33.9 - 61 ALA 61 H A - - - - - -68.0 -28.7 - - - 178.8 -2.1 34.1 - 62 ASP 62 H A - 185.6 - - - -73.2 -43.2 - - - 176.0 -.8 35.7 - +* +* 63 LEU 63 H A - - -65.5 182.8 - -55.5 -37.4 - - - 178.8 -2.2 35.0 - 64 ALA 64 H A - - - - - -62.8 -32.9 - - - 179.8 -1.5 33.9 - 65 LYS 65 H A - 182.3 - 173.9 - -80.4 -20.8 - - - 181.9 -.8 33.3 - * +* +* +* 66 LYS 66 H A - - -63.8 177.3 - -79.8 -40.2 - - - 181.0 -1.1 33.9 - * * * 67 LEU 67 h B - - -65.8 - - - - - - - 185.1 -1.9 33.1 - 68 PRO 68 T - - - - - -76.4 - - - - - 183.6 - 39.1 - * * 69 ASN 69 e A 62.8 - - - - - - - - - 180.6 - 35.3 - 70 VAL 70 E B - 178.1 - - - - - - - - 180.8 -.8 33.3 - +* +* 71 LEU 71 E B - 205.1 - 182.4 - - - - - - 180.8 -2.1 36.0 - * * 72 PHE 72 E B - - -60.4 - - - - - - - 180.2 -1.0 34.5 - * * 73 LEU 73 E B - - -67.5 - - - - - - - 173.8 -2.2 34.2 - * * 74 LYS 74 E B - 188.7 - 201.5 - - - - - - 173.5 -2.8 36.2 - * * * * 75 VAL 75 E B - 179.4 - - - - - - - - 183.4 -2.6 34.8 - 76 ASP 76 E B - 200.6 - - - - - - - - 183.4 -1.1 32.3 - * * * 77 THR 77 e A - - -53.2 - - - - - - - 173.7 -3.7 32.7 - * ** ** 78 ASP 78 T A - 180.9 - - - - - - - - 182.9 - 35.5 - 79 GLU 79 T a - - -65.2 180.4 - - - - - - 181.5 -.5 36.4 - ** ** 80 LEU 80 h a - - -69.2 - - - - - - - 184.6 -3.6 36.2 - ** ** 81 LYS 81 H A - 190.6 - 177.1 - -59.8 -40.3 - - - 179.9 - 34.1 - 82 SER 82 H A 52.7 - - - - -67.8 -37.7 - - - 179.4 - 34.1 - 83 VAL 83 H A - 181.9 - - - -66.6 -45.0 - - - 178.4 - 34.1 - 84 ALA 84 H A - - - - - -63.3 -42.7 - - - 178.2 -2.7 33.9 - 85 SER 85 H A - - -57.8 - - -64.6 -30.5 - - - 178.2 -2.5 33.7 - 86 ASP 86 H A - 183.6 - - - -67.2 -36.4 - - - 176.6 -1.8 34.8 - 87 TRP 87 h A - - -72.4 - - - - - - - 178.3 -1.6 33.3 - 88 ALA 88 T l - - - - - - - - - - 180.0 -1.3 32.5 - 89 ILE 89 t b - - -54.3 - - - - - - - 179.7 -2.7 33.8 - 90 GLN 90 A - 185.6 - 178.3 - - - - - - 179.0 -1.3 34.5 - 91 ALA 91 S B - - - - - - - - - - 181.1 - 34.2 - 92 MET 92 S B - - -65.0 175.3 - - - - - - -.3 - 35.4 - Residue-by-residue listing for refined_19 Page 4 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 93 PRO 93 e cis - - - - - -87.7 - - - - - 174.3 - 39.9 - +* +* +* 94 THR 94 E B - - -59.4 - - - - - - - 180.9 -1.6 33.5 - 95 PHE 95 E B - - -61.4 - - - - - - - 178.2 -2.9 37.2 - * * 96 MET 96 E B - 181.3 - 177.0 - - - - - - 181.7 -3.5 33.1 - ** ** 97 PHE 97 E B - - -65.1 - - - - - - - 180.2 -3.3 36.6 - +* +* 98 LEU 98 E B 58.5 - - 169.7 - - - - - - 182.8 -1.8 31.4 - 99 LYS 99 E B - 179.6 - 181.7 - - - - - - 182.1 -3.2 34.2 - +* +* 100 GLU 100 T l - - -58.0 179.1 - - - - - - 184.6 - 33.3 - 101 GLY 101 T - - - - - - - - - - - 178.9 - - - 102 LYS 102 E B - - -54.0 168.8 - - - - - - 186.8 -2.1 37.5 - * * * 103 ILE 103 E B - - -55.6 178.7 - - - - - - 178.5 - 32.5 - 104 LEU 104 E a - - -64.1 180.5 - - - - - - 183.6 -2.0 34.7 - 105 ASP 105 E B 55.2 - - - - - - - - - 177.0 -2.5 33.8 - 106 LYS 106 E B 63.7 - - - - - - - - - 179.4 - 30.9 - 107 VAL 107 E B - 180.9 - - - - - - - - 179.8 -3.1 34.8 - * * 108 VAL 108 E B 60.3 - - - - - - - - - 180.4 -.5 32.1 - ** ** 109 GLY 109 e - - - - - - - - - - - 179.9 -3.2 - - +* +* 110 ALA 110 B - - - - - - - - - - 175.9 - 34.7 - 111 LYS 111 h B - - -62.1 179.6 - - - - - - 185.6 -1.0 35.8 - * * 112 LYS 112 H A - 184.7 - 176.6 - -68.6 -50.9 - - - 180.0 - 32.9 - * * 113 ASP 113 H A - 176.8 - - - -63.6 -41.8 - - - 178.8 - 33.5 - 114 GLU 114 H A - 182.3 - - - -61.7 -44.4 - - - 180.0 - 35.8 - 115 LEU 115 H A - 187.5 - - - -59.1 -45.8 - - - 178.9 -2.2 35.3 - 116 GLN 116 H A - - -54.8 - - -59.5 -35.3 - - - 179.7 -2.3 33.5 - 117 SER 117 H A - 183.4 - - - -69.3 -44.6 - - - 177.2 -1.8 33.9 - 118 THR 118 H A - - -56.4 - - -63.4 -36.5 - - - 176.9 -2.7 34.5 - 119 ILE 119 H A - - -60.9 177.9 - -63.5 -43.2 - - - 178.8 -2.8 32.6 - 120 ALA 120 H A - - - - - -63.8 -34.2 - - - 176.6 -2.2 33.1 - 121 LYS 121 H A - - -77.7 179.6 - -63.3 -33.6 - - - 178.7 -1.9 35.4 - 122 HIS 122 H A - - -75.9 - - -90.9 -24.1 - - - 183.4 -1.5 34.1 - ** * ** 123 LEU 123 h B - 195.7 - - - - - - - - 177.1 -2.3 35.5 - 124 ALA 124 - - - - - - - - - - - - -.5 34.2 - ** ** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * * * * +* ** *** *6.6* * ** +* *6.6* ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 58.0 183.1 -62.1 179.5 -69.2 -66.6 -37.6 - -156.9 2.0 179.9 -1.9 34.3 *6.6* *6.6* Standard deviations: 5.0 6.6 6.7 5.6 15.9 9.0 9.8 - .0 .0 3.1 .9 1.6 Numbers of values: 15 48 39 33 4 46 46 0 2 2 122 85 119 0 Number of cis-peptides (labelled cis): 1 Residue-by-residue listing for refined_19 Page 5 ---------------------------------------- KEY TO CODES: ------------ Regions of the Ramachandran plot Secondary structure (extended Kabsch/Sander) -------------------------------- -------------------------------------------- A - Core alpha B - residue in isolated beta-bridge a - Allowed alpha E - extended strand, participates in beta-ladder ~a - Generous alpha ** Generous G - 3-helix (3/10 helix) B - Core beta H - 4-helix (alpha-helix) b - Allowed beta I - 5-helix (pi-helix) ~b - Generous beta ** Generous S - bend L - Core left-handed alpha T - hydrogen-bonded turn l - Allowed left-handed alpha ~l - Generous left-handed alpha ** Generous e - extension of beta-strand p - Allowed epsilon g - extension of 3/10 helix ~p - Generous epsilon ** Generous h - extension of alpha-helix XX - Outside major areas **** Disallowed Residue-by-residue listing for refined_19 Page 6 ---------------------------------------- M A I N C H A I N B O N D L E N G T H S A N D B O N D A N G L E S ..................................... Small molecule data ......................................... <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N --------------------------------------------------------------------------------------------------- Any - 1.231 - - - - - - - - - - ( .020) Pro 1.341 - - - 1.466 122.60 116.90 - - 111.80 103.00 122.00 ( .016) ( .015) ( 5.00) ( 1.50) ( 2.50) ( 1.10) ( 1.40) Except Pro 1.329 - - - - - - - - - - 123.00 ( .014) ( 1.60) Gly - - 1.516 - 1.451 120.60 116.40 120.80 - 112.50 - - ( .018) ( .016) ( 1.70) ( 2.10) ( 2.10) ( 2.90) Except Gly - - 1.525 - - - - 120.80 - - - - ( .021) ( 1.70) Ala - - - 1.521 - - - - 110.50 - 110.40 - ( .033) ( 1.50) ( 1.50) Ile,Thr,Val - - - 1.540 - - - - 109.10 - 111.50 - ( .027) ( 2.20) ( 1.70) Except Gly,Pro - - - - 1.458 121.70 116.20 - - 111.20 - - ( .019) ( 1.80) ( 2.00) ( 2.80) The rest - - - 1.530 - - - - 110.10 - 110.50 - ( .020) ( 1.90) ( 1.70) Note. The table above shows the mean values obtained from small molecule data by Engh & Huber (1991). The values shown in brackets are standard deviations ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 1 MET 1 - 1.228 1.524 1.536 1.465 - 116.93 120.40 110.93 110.47 111.11 122.67 2 GLY 2 1.327 1.228 1.511 - 1.448 120.43 116.51 120.95 - 112.86 - 122.54 3 HIS 3 1.304 1.226 1.519 1.547 1.446 121.60 116.65 120.58 111.01 108.99 110.69 122.64 +* +* 4 HIS 4 1.324 1.234 1.504 1.549 1.466 121.32 117.24 119.99 106.42 109.95 112.07 122.77 * +* +* 5 HIS 5 1.308 1.241 1.501 1.540 1.445 120.66 115.26 121.36 111.38 109.25 113.63 123.29 +* * +* +* 6 HIS 6 1.303 1.228 1.521 1.543 1.433 121.93 115.71 120.66 110.13 109.79 110.31 123.61 +* * +* 7 HIS 7 1.299 1.230 1.503 1.547 1.454 124.51 117.84 119.66 109.33 107.38 112.29 122.50 ** * +* * * ** 8 HIS 8 1.303 1.231 1.509 1.539 1.435 119.76 115.50 121.19 110.96 110.61 112.93 123.21 +* * * * +* 9 LEU 9 1.294 1.231 1.491 1.553 1.434 122.19 115.26 121.40 111.13 107.46 113.88 123.27 +** +* * * * +* +** 10 GLU 10 1.285 1.235 1.512 1.525 1.412 121.75 115.23 121.39 112.70 108.56 108.16 123.26 *** ** * * *** 11 MET 11 1.305 1.233 1.515 1.532 1.440 122.37 115.64 121.03 110.79 110.21 110.48 123.30 +* +* 12 ALA 12 1.299 1.237 1.507 1.524 1.438 122.63 117.08 119.59 110.60 108.42 110.26 123.33 ** * ** Residue-by-residue listing for refined_19 Page 7 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 13 SER 13 1.308 1.250 1.545 1.525 1.439 122.44 114.44 121.81 113.30 111.86 109.38 123.65 +* * +* +* 14 GLU 14 1.326 1.240 1.538 1.547 1.438 125.13 116.69 118.83 110.78 107.07 108.32 124.46 * +* * * * +* 15 GLU 15 1.350 1.244 1.542 1.549 1.505 126.60 115.46 122.13 109.98 115.54 113.30 122.40 +* ** +** +* +* +** 16 GLY 16 1.332 1.237 1.488 - 1.442 120.98 116.57 120.42 - 112.76 - 123.01 +* +* 17 GLN 17 1.303 1.241 1.479 1.512 1.416 119.92 112.62 122.40 109.89 114.38 111.63 124.97 +* ** ** +* * * ** 18 VAL 18 1.276 1.236 1.528 1.557 1.399 124.22 116.81 121.27 112.44 107.25 110.22 121.83 +*** *** * +* * +*** 19 ILE 19 1.292 1.236 1.510 1.543 1.431 119.68 114.82 121.66 112.34 111.17 111.77 123.51 +** * * * +** 20 ALA 20 1.299 1.232 1.502 1.517 1.431 122.83 116.31 120.75 110.52 109.99 109.97 122.93 ** * * ** 21 CYS 21 1.300 1.237 1.506 1.509 1.408 120.96 115.77 120.75 109.82 108.77 109.71 123.41 ** * +** +** 22 HIS 22 1.294 1.224 1.508 1.539 1.442 122.15 115.49 121.38 109.35 108.44 111.54 123.11 ** ** 23 THR 23 1.317 1.249 1.505 1.552 1.435 122.56 116.34 120.33 107.96 108.99 111.16 123.33 * * 24 VAL 24 1.312 1.213 1.519 1.549 1.439 121.37 115.66 120.96 109.31 108.13 112.11 123.36 * * * * 25 GLU 25 1.327 1.215 1.521 1.520 1.443 122.96 116.52 120.17 109.89 110.66 109.66 123.28 26 THR 26 1.328 1.237 1.541 1.541 1.462 122.08 115.10 121.24 109.62 110.22 109.98 123.64 27 TRP 27 1.321 1.239 1.543 1.542 1.456 123.39 115.51 121.14 111.60 111.27 107.90 123.32 +* +* 28 ASN 28 1.311 1.240 1.525 1.530 1.458 123.82 115.06 120.91 109.59 110.69 108.98 124.01 * * * 29 GLU 29 1.331 1.239 1.526 1.541 1.461 124.27 116.12 121.12 108.92 110.42 108.72 122.73 * * * 30 GLN 30 1.305 1.223 1.510 1.480 1.400 121.61 117.46 120.08 112.18 113.88 109.60 122.46 +* ** *** * *** 31 LEU 31 1.312 1.239 1.510 1.484 1.421 121.85 116.44 120.42 109.86 112.04 109.89 123.14 * ** +* ** 32 GLN 32 1.319 1.237 1.528 1.538 1.441 120.72 116.34 120.59 113.06 110.83 112.60 123.07 +* * +* 33 LYS 33 1.331 1.227 1.529 1.537 1.451 121.52 116.48 120.35 109.14 110.12 111.71 123.14 34 ALA 34 1.344 1.223 1.516 1.523 1.464 122.22 115.81 120.72 110.39 111.42 110.50 123.47 * * 35 ASN 35 1.313 1.237 1.514 1.519 1.462 122.60 114.45 121.78 107.75 109.95 108.83 123.76 * * * 36 GLU 36 1.310 1.233 1.531 1.561 1.464 123.01 116.95 120.72 112.03 111.43 108.66 122.26 * +* * * +* 37 SER 37 1.306 1.232 1.535 1.516 1.430 120.89 116.23 120.54 111.58 111.92 109.39 123.23 +* * +* 38 LYS 38 1.345 1.240 1.520 1.513 1.469 123.63 114.87 121.62 111.06 111.38 110.92 123.45 * * * 39 THR 39 1.302 1.238 1.520 1.525 1.421 122.94 115.03 121.62 109.35 109.45 110.35 123.33 +* +* +* 40 LEU 40 1.277 1.242 1.535 1.560 1.426 122.86 116.62 120.59 112.71 106.26 108.60 122.75 +*** * +* * +* * +*** 41 VAL 41 1.300 1.225 1.534 1.568 1.434 121.65 116.95 120.45 111.89 110.91 109.92 122.56 ** * * * ** Residue-by-residue listing for refined_19 Page 8 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 42 VAL 42 1.311 1.238 1.517 1.545 1.448 121.68 116.39 120.87 110.29 108.91 112.78 122.74 * * 43 VAL 43 1.306 1.230 1.520 1.552 1.443 121.71 116.01 120.54 109.17 110.96 110.75 123.45 +* +* 44 ASP 44 1.309 1.250 1.515 1.533 1.454 122.76 115.84 120.90 110.65 110.54 110.82 123.20 * * 45 PHE 45 1.314 1.244 1.513 1.523 1.421 122.67 115.57 120.94 110.31 108.43 110.39 123.46 * +* +* 46 THR 46 1.294 1.216 1.509 1.557 1.428 122.89 117.90 119.73 110.75 107.73 109.07 122.37 +** +* * * +** 47 ALA 47 1.292 1.233 1.491 1.515 1.449 120.57 115.69 120.83 108.53 112.06 110.90 123.47 +** +* * +** 48 SER 48 1.306 1.238 1.564 1.541 1.438 121.74 116.73 121.12 111.71 109.79 109.43 122.15 +* +* * +* 49 TRP 49 1.343 1.228 1.534 1.554 1.469 122.25 115.12 121.56 111.21 110.88 111.32 123.28 * * * 50 CYS 50 1.300 1.236 1.534 1.526 1.447 123.87 116.65 120.43 112.23 110.79 107.61 122.91 ** * * +* ** 51 GLY 51 1.326 1.228 1.538 - 1.456 121.22 118.70 119.79 - 114.13 - 121.52 * * * 52 PRO 52 1.366 1.235 1.531 1.544 1.494 124.06 116.00 121.27 109.97 114.33 103.42 122.72 +* +* * +* 53 CYS 53 1.302 1.217 1.523 1.491 1.447 122.57 115.62 121.21 110.34 111.19 108.28 123.13 +* +* * +* 54 ARG 54 1.308 1.234 1.545 1.540 1.461 123.24 116.31 120.84 112.28 111.49 109.63 122.83 +* * +* 55 PHE 55 1.321 1.230 1.544 1.546 1.457 122.22 116.97 120.68 110.76 111.70 109.94 122.33 56 ILE 56 1.323 1.236 1.557 1.572 1.467 121.07 115.75 121.17 110.39 110.63 110.69 123.06 +* * +* 57 ALA 57 1.333 1.244 1.556 1.528 1.474 123.75 120.22 119.11 111.27 114.70 111.15 120.67 * * ** * * ** 58 PRO 58 1.382 1.234 1.531 1.531 1.477 122.04 116.16 121.11 110.13 112.36 103.56 122.73 +** +** 59 PHE 59 1.317 1.221 1.528 1.532 1.445 121.50 116.52 120.88 111.51 110.22 110.97 122.58 60 PHE 60 1.320 1.232 1.531 1.540 1.465 121.84 115.87 121.23 111.41 109.42 110.14 122.88 61 ALA 61 1.324 1.234 1.532 1.524 1.455 121.65 115.54 121.39 110.70 109.80 110.33 123.06 62 ASP 62 1.320 1.234 1.498 1.517 1.467 122.99 114.37 121.42 109.23 108.97 109.69 124.21 * * 63 LEU 63 1.312 1.233 1.529 1.525 1.432 124.08 115.92 120.76 110.60 111.21 108.81 123.30 * * * * 64 ALA 64 1.325 1.230 1.528 1.522 1.456 122.54 116.16 121.06 110.52 111.53 110.23 122.77 65 LYS 65 1.318 1.237 1.536 1.533 1.448 121.78 115.84 121.27 112.63 111.00 109.24 122.85 * * 66 LYS 66 1.315 1.232 1.525 1.527 1.452 122.18 116.89 120.47 110.12 112.14 110.45 122.64 * * 67 LEU 67 1.321 1.224 1.536 1.547 1.438 121.50 117.51 120.76 111.00 110.34 111.57 121.73 * * 68 PRO 68 1.345 1.241 1.529 1.530 1.470 122.89 116.13 121.12 109.90 113.95 102.86 122.75 69 ASN 69 1.303 1.236 1.515 1.525 1.432 122.67 116.16 120.92 109.61 111.04 109.47 122.91 +* * +* 70 VAL 70 1.308 1.240 1.512 1.549 1.431 121.36 115.51 121.07 110.87 110.03 111.79 123.41 +* * +* 71 LEU 71 1.301 1.231 1.539 1.552 1.429 121.83 117.39 120.24 111.18 106.43 108.39 122.34 ** * +* +* * ** Residue-by-residue listing for refined_19 Page 9 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 72 PHE 72 1.314 1.236 1.512 1.529 1.454 121.10 116.38 120.65 109.11 109.84 111.43 122.98 * * 73 LEU 73 1.301 1.238 1.503 1.544 1.446 122.17 115.20 121.05 107.33 111.30 113.49 123.74 +* * * +* +* 74 LYS 74 1.305 1.245 1.501 1.510 1.419 122.23 117.41 119.97 106.14 107.96 112.32 122.61 +* * * ** ** * * ** 75 VAL 75 1.293 1.240 1.488 1.549 1.437 119.88 117.30 120.10 109.29 105.90 112.48 122.59 +** +* * * +* +** 76 ASP 76 1.304 1.219 1.483 1.496 1.420 118.09 114.15 121.70 110.58 108.98 113.42 124.14 +* +* +* +* ** * +* ** 77 THR 77 1.263 1.217 1.561 1.514 1.405 125.37 117.30 121.44 114.44 112.35 107.72 121.21 *4.7* +* +** ** ** ** * *4.7* 78 ASP 78 1.319 1.225 1.510 1.526 1.468 120.70 113.93 122.08 109.05 108.14 110.31 123.96 * * * 79 GLU 79 1.297 1.232 1.533 1.507 1.428 124.59 115.80 121.20 109.58 111.96 107.42 123.00 ** * +* +* +* ** 80 LEU 80 1.313 1.238 1.518 1.536 1.433 124.47 115.22 121.21 109.23 109.10 109.24 123.50 * * +* +* 81 LYS 81 1.312 1.236 1.531 1.530 1.446 123.24 116.46 120.64 110.74 111.43 109.92 122.87 * * 82 SER 82 1.316 1.224 1.528 1.519 1.444 122.16 116.16 120.78 111.28 110.96 109.36 123.03 83 VAL 83 1.327 1.218 1.522 1.554 1.456 122.14 116.11 120.95 109.68 109.51 111.81 122.91 84 ALA 84 1.316 1.228 1.526 1.509 1.451 121.59 116.15 120.94 110.74 110.28 110.31 122.89 85 SER 85 1.324 1.234 1.540 1.532 1.452 121.96 115.86 120.88 111.04 110.37 110.37 123.24 86 ASP 86 1.332 1.230 1.522 1.534 1.465 123.25 115.78 121.02 110.03 109.94 109.97 123.18 87 TRP 87 1.328 1.238 1.528 1.529 1.461 123.21 115.88 120.53 110.07 111.81 111.41 123.59 88 ALA 88 1.345 1.235 1.523 1.535 1.471 124.24 116.44 120.83 111.25 111.92 111.29 122.68 * * * 89 ILE 89 1.322 1.240 1.524 1.557 1.444 121.25 115.52 121.31 109.59 109.45 112.37 123.09 90 GLN 90 1.303 1.234 1.524 1.531 1.438 121.89 115.60 121.46 111.01 109.32 109.81 122.93 +* * +* 91 ALA 91 1.308 1.231 1.515 1.517 1.438 122.06 116.50 120.78 110.63 109.44 110.38 122.71 +* * +* 92 MET 92 1.304 1.231 1.503 1.518 1.435 121.86 118.04 120.04 109.36 109.62 110.05 121.92 +* * * +* 93 PRO 93 1.324 1.230 1.523 1.517 1.465 123.51 116.36 120.97 109.49 112.35 102.31 122.64 * * 94 THR 94 1.290 1.232 1.509 1.526 1.420 120.91 115.98 120.59 110.23 108.81 112.31 123.43 +** ** +** 95 PHE 95 1.299 1.224 1.495 1.523 1.411 122.37 117.25 120.13 108.26 108.17 109.12 122.61 ** * ** * ** 96 MET 96 1.291 1.240 1.499 1.529 1.428 120.35 114.68 121.38 111.39 109.42 111.52 123.93 +** * +* +** 97 PHE 97 1.287 1.245 1.507 1.510 1.395 124.22 116.43 121.15 109.42 109.14 108.40 122.42 *** *** * * *** 98 LEU 98 1.284 1.217 1.523 1.569 1.413 120.52 117.21 120.57 113.00 110.31 112.34 122.22 *** +* ** +* * *** 99 LYS 99 1.298 1.214 1.494 1.538 1.441 121.41 115.40 120.43 110.65 108.92 110.94 124.12 ** * ** 100 GLU 100 1.325 1.228 1.536 1.532 1.469 124.81 116.24 121.09 109.00 110.88 112.65 122.66 +* * +* 101 GLY 101 1.314 1.231 1.526 - 1.453 120.96 115.76 121.15 - 111.32 - 123.07 * * 102 LYS 102 1.319 1.229 1.513 1.524 1.452 123.02 117.63 119.69 108.47 106.41 108.24 122.66 +* * +* Residue-by-residue listing for refined_19 Page 10 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 103 ILE 103 1.300 1.235 1.522 1.551 1.451 120.96 115.68 121.02 110.94 112.00 111.92 123.27 ** ** 104 LEU 104 1.323 1.233 1.510 1.526 1.431 122.28 116.29 120.73 109.56 110.29 110.76 122.97 * * 105 ASP 105 1.311 1.219 1.494 1.523 1.440 121.78 115.80 121.04 109.52 111.75 111.53 123.12 * * * 106 LYS 106 1.297 1.234 1.520 1.579 1.436 121.32 116.37 120.60 113.71 110.21 112.42 122.99 ** ** * +* * ** 107 VAL 107 1.301 1.232 1.508 1.561 1.445 122.35 116.65 120.29 109.33 108.44 111.59 123.03 ** ** 108 VAL 108 1.306 1.253 1.536 1.565 1.436 121.22 115.32 121.63 112.10 110.86 111.88 123.01 +* * * * +* 109 GLY 109 1.305 1.240 1.503 - 1.426 121.41 117.15 120.25 - 110.67 - 122.59 +* +* +* 110 ALA 110 1.319 1.240 1.502 1.526 1.436 119.66 114.77 121.45 110.30 108.95 110.36 123.73 * * * * 111 LYS 111 1.296 1.229 1.503 1.506 1.413 123.88 117.84 119.55 110.27 107.34 109.02 122.61 ** * * ** * * ** 112 LYS 112 1.310 1.237 1.538 1.525 1.437 120.80 116.82 120.17 112.07 111.96 109.94 122.95 * * * * 113 ASP 113 1.329 1.236 1.518 1.537 1.480 122.09 115.65 121.05 110.15 111.49 111.27 123.29 * * 114 GLU 114 1.314 1.225 1.508 1.511 1.463 122.58 115.97 120.56 108.93 109.95 109.39 123.46 * * 115 LEU 115 1.323 1.212 1.498 1.509 1.441 121.68 115.47 120.77 108.91 109.23 110.50 123.75 * * * 116 GLN 116 1.318 1.243 1.526 1.541 1.472 121.80 116.33 120.67 109.33 110.64 112.38 122.99 * * 117 SER 117 1.326 1.238 1.532 1.533 1.439 121.13 115.78 120.92 111.65 109.35 110.03 123.27 118 THR 118 1.322 1.235 1.537 1.541 1.449 123.09 116.92 120.62 110.68 110.47 109.74 122.44 * * 119 ILE 119 1.331 1.207 1.518 1.549 1.442 120.59 116.90 120.09 110.23 109.87 113.24 122.94 * * * 120 ALA 120 1.328 1.228 1.528 1.514 1.463 121.51 116.13 121.01 111.07 110.84 110.80 122.83 121 LYS 121 1.322 1.233 1.538 1.502 1.407 123.59 116.01 121.04 111.70 111.35 107.05 122.93 * +** * ** +** 122 HIS 122 1.317 1.228 1.532 1.532 1.445 122.84 117.08 120.20 109.70 112.58 110.53 122.72 123 LEU 123 1.321 1.241 1.528 1.518 1.424 122.83 115.29 121.05 111.70 110.75 107.16 123.64 +* +* +* 124 ALA 124 1.311 - 1.519 1.531 1.432 123.23 - - 110.93 108.21 110.64 - * * * * ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *4.7* * ** ** *** +** ** * ** +* ** * *4.7* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_19 Page 11 ---------------------------------------- A N A L Y S I S O F M A I N C H A I N B O N D L E N G T H S A N D B O N D A N G L E S +------------------+ | BOND LENGTHS | +------------------+ ------------------------------------------------------------------------------------------------------------- (Small molecule data) Number of Min Max Mean Standard Bond X-PLOR labelling Mean St. dev values value value value deviation ------------------------------------------------------------------------------------------------------------- C-N C-NH1 (except Pro) 1.329 .014 119 1.263 1.350 1.312 .015 *4.7* +* * C-N (Pro) 1.341 .016 4 1.324 1.382 1.354 .022 * +** C-O C-O 1.231 .020 123 1.207 1.253 1.233 .008 * * CA-C CH1E-C (except Gly) 1.525 .021 119 1.479 1.564 1.521 .016 ** +* CH2G*-C (Gly) 1.516 .018 5 1.488 1.538 1.513 .017 +* * CA-CB CH1E-CH3E (Ala) 1.521 .033 13 1.509 1.535 1.522 .007 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 22 1.514 1.572 1.549 .014 * CH1E-CH2E (the rest) 1.530 .020 84 1.480 1.579 1.530 .017 ** ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 115 1.395 1.505 1.443 .019 *** ** NH1-CH2G* (Gly) 1.451 .016 5 1.426 1.456 1.445 .011 +* N-CH1E (Pro) 1.466 .015 4 1.465 1.494 1.477 .011 +* ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_19 Page 12 ---------------------------------------- +-----------------+ | BOND ANGLES | +-----------------+ ------------------------------------------------------------------------------------------------------------- (Small molecule data) Number of Min Max Mean Standard Angle X-PLOR labelling Mean St. dev values value value value deviation ------------------------------------------------------------------------------------------------------------- CA-C-N CH1E-C-NH1 (except Gly,Pro)116.2 2.0 114 112.62 120.22 116.11 .98 +* ** CH2G*-C-NH1 (Gly) 116.4 2.1 5 115.76 118.70 116.94 .98 * CH1E-C-N (Pro) 116.9 1.5 4 116.00 116.36 116.16 .13 O-C-N O-C-NH1 (except Pro) 123.0 1.6 119 120.67 124.97 123.02 .60 * * O-C-N (Pro) 122.0 1.4 4 122.64 122.75 122.71 .04 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 114 118.09 126.60 122.23 1.32 ** +** C-NH1-CH2G* (Gly) 120.6 1.7 5 120.43 121.41 121.00 .33 C-N-CH1E (Pro) 122.6 5.0 4 122.04 124.06 123.12 .75 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 118 118.83 122.40 120.83 .58 * CH2G*-C-O (Gly) 120.8 2.1 5 119.79 121.15 120.51 .49 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 13 108.53 111.27 110.57 .66 * CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 22 107.96 114.44 110.49 1.41 ** CH2E-CH1E-C (the rest) 110.1 1.9 84 106.14 113.71 110.42 1.43 ** +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 115 105.90 115.54 110.14 1.68 +* +* NH1-CH2G*-C (Gly) 112.5 2.9 5 110.67 114.13 112.35 1.22 N-CH1E-C (Pro) 111.8 2.5 4 112.35 114.33 113.25 .90 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 13 109.97 111.29 110.55 .37 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 22 107.72 113.24 111.17 1.31 ** * N-CH1E-CH2E (Pro) 103.0 1.1 4 102.31 103.56 103.03 .50 NH1-CH1E-CH2E (the rest) 110.5 1.7 80 107.05 113.88 110.31 1.60 ** +* ------------------------------------------------------------------------------------------------------------- The small molecule data used in the above analysis is from Engh & Huber (1991). The atom labelling follows that used in the X-PLOR dictionary, with some additional atoms (marked with an asterisk) as defined by Engh & Huber. Residue-by-residue listing for refined_19 Page 13 ---------------------------------------- R A M A C H A N D R A N P L O T S T A T I S T I C S Residues in most favoured regions [A,B,L] 100 88.5% Residues in additional allowed regions [a,b,l,p] 12 10.6% Residues in generously allowed regions [~a,~b,~l,~p] 0 .0% Residues in disallowed regions [XX] 1 .9% ---- ------ Number of non-glycine and non-proline residues 113 100.0% Number of end-residues (excl. Gly and Pro) 2 Number of glycine residues 5 Number of proline residues 4 ---- Total number of residues 124 Based on the analysis of 118 structures of resolution of at least 2.0 Angstroms and R-factor no greater than 20%, a good quality model would be expected to have over 90% in the most favoured regions [E,H,L]. S T E R E O C H E M I S T R Y O F M A I N - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. %-tage residues in A, B, L 113 88.5 83.8 10.0 .5 Inside b. Omega angle st dev 122 3.1 6.0 3.0 -1.0 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 119 1.6 3.1 1.6 -.9 Inside e. H-bond energy st dev 85 .9 .8 .2 .4 Inside f. Overall G-factor 124 .1 -.4 .3 1.5 BETTER S T E R E O C H E M I S T R Y O F S I D E - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. Chi-1 gauche minus st dev 15 5.0 18.1 6.5 -2.0 BETTER b. Chi-1 trans st dev 48 6.6 19.0 5.3 -2.3 BETTER c. Chi-1 gauche plus st dev 39 6.7 17.5 4.9 -2.2 BETTER d. Chi-1 pooled st dev 102 7.4 18.2 4.8 -2.2 BETTER e. Chi-2 trans st dev 33 5.6 20.4 5.0 -3.0 BETTER M O R R I S E T A L . C L A S S I F I C A T I O N Mean St.dev Classification Parameter m s 1 2 3 4 Value Class --------- ---- --- ------------------------------------ ----- ----- Phi-psi distribution - - >75.0% >65.0% >55.0% <55.0% 88.5 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 8.2 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .90 3 Residue-by-residue listing for refined_19 Page 14 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.20 Chi1-chi2 distribution -.07 Chi1 only -.02 Chi3 & chi4 .39 Omega .05 ------ -.02 ===== Main-chain covalent forces:- Main-chain bond lengths -.09 Main-chain bond angles .42 ------ .21 ===== OVERALL AVERAGE .05 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.