Residue-by-residue listing for analyzed_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 GLU 1 - 42.7 - - - - - - - - - 180.0 - 33.4 - * * 2 ALA 2 b - - - - - - - - - - 180.0 - 33.7 - 3 GLU 3 b - - -89.9 130.4 - - - - - - 180.0 - 33.3 - +* +** +** 4 VAL 4 A - 177.8 - - - - - - - - 180.0 -1.4 32.9 - 5 HIS 5 b 66.5 - - - - - - - - - 180.0 - 32.4 - 6 ASN 6 a - 176.2 - - - - - - - - 180.1 - 35.5 - 7 GLN 7 S b - - -43.9 - - - - - - - 180.0 - 33.3 - +* +* 8 LEU 8 E B - - -47.0 - - - - - - - 180.0 -1.2 32.0 - * * * 9 GLU 9 E B - - -49.3 134.0 - - - - - - 180.0 - 33.3 - * ** ** 10 ILE 10 E B - - -44.4 183.5 - - - - - - 180.0 -3.0 32.0 - * * * 11 LYS 11 E B 75.2 - - 182.0 - - - - - - 180.0 -4.2 32.0 - +** +** 12 PHE 12 E B - - -61.2 - - - - - - - 180.0 - 37.4 - 13 ARG 13 E B - 197.7 - - - - - - - - 180.0 -1.5 34.5 - 14 LEU 14 t B - - -103.7 - - - - - - - 180.1 -3.8 32.0 - ** ** ** 15 THR 15 T A 38.8 - - - - - - - - - 180.0 - 33.8 - +* +* 16 ASP 16 T A - - -113.1 - - - - - - - 180.0 - 35.5 - *** *** 17 GLY 17 t - - - - - - - - - - - 180.0 -1.0 - - * * Residue-by-residue listing for analyzed_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 ----------------------------------------------------------------------------------------------------------------------------------- 18 SER 18 B - - -119.9 - - - - - - - 180.0 - 33.8 - +*** +*** 19 ASP 19 B B 31.1 - - - - - - - - - 180.0 - 35.5 - ** ** 20 ILE 20 B - 221.6 - 167.9 - - - - - - 180.0 -2.5 32.0 1 ** * ** 21 GLY 21 - - - - - - - - - - - 180.0 - - - 22 PRO 22 - - - - - -74.9 - - - - - 180.0 - 35.9 - 23 LYS 23 E B - 226.9 - - - - - - - - 180.0 -2.3 32.1 - +** +** 24 ALA 24 E B - - - - - - - - - - 180.0 - 33.6 - 25 PHE 25 E B - - -58.5 - - - - - - - 180.0 -4.4 37.4 - *** *** 26 PRO 26 t - - - - - -75.0 - - - - - 180.0 - 35.9 - 27 ASP 27 T A 63.7 - - - - - - - - - 180.0 - 35.5 - 28 ALA 28 T A - - - - - - - - - - 180.0 - 33.6 - 29 THR 29 t B - 237.1 - - - - - - - - 180.0 -1.1 33.8 - *** * *** 30 THR 30 h B 75.4 - - - - - - - - - 180.0 - 33.8 - 31 VAL 31 H A - 167.8 - - - -51.4 -29.0 - - - 179.9 -2.6 32.9 - * * 32 SER 32 H A 51.3 - - - - -56.8 -34.0 - - - 180.0 -1.4 33.8 - 33 ALA 33 H A - - - - - -77.2 -33.4 - - - 180.0 -2.8 33.7 - 34 LEU 34 H A - 125.2 - - - -55.1 -41.1 - - - 180.0 -1.2 32.1 - *** * *** 35 LYS 35 H A - - -83.7 132.7 - -70.3 -36.8 - - - 180.0 -1.7 32.0 - * ** ** 36 GLU 36 H A - - -96.1 - - -60.1 -43.7 - - - 180.0 -1.1 33.3 - +* * +* 37 THR 37 H A - - -74.4 - - -60.2 -40.1 - - - 179.9 -2.7 33.8 - 38 VAL 38 H A - 168.7 - - - -68.6 -38.9 - - - 180.0 -1.4 32.9 - 39 ILE 39 H A - - -62.1 162.2 - -69.0 -36.4 - - - 180.0 -2.5 32.0 1 * * 40 SER 40 H A - - -104.5 - - -73.8 -29.8 - - - 180.0 -3.0 33.9 - +** * +** 41 GLU 41 H A - - -103.3 - - -83.6 -24.1 - - - 180.1 -1.9 33.3 - ** +* * ** 42 TRP 42 h B - 197.2 - - - - - - - - 180.0 -1.8 32.5 - 43 PRO 43 - - - - - -75.0 - - - - - 180.0 - 35.9 - 44 ARG 44 S A - 189.9 - 190.7 - - - - - - 180.0 - 34.5 - 45 GLU 45 S A - 234.6 - 190.8 - - - - - - 180.0 - 33.4 - *** *** 46 LYS 46 t b - - -118.6 - - - - - - - 180.0 - 32.0 - *** *** 47 GLU 47 T B 63.4 - - 189.5 - - - - - - 180.0 -.8 33.3 1 +* * +* 48 ASN 48 T ~l - 235.8 - - - - - - - - 180.0 - 35.5 - ** *** *** 49 GLY 49 t - - - - - - - - - - - 180.0 -.7 - - +* +* 50 PRO 50 - - - - - -75.0 - - - - - 180.0 - 35.9 - 51 LYS 51 a - 172.1 - 202.7 - - - - - - 180.0 - 32.1 - * * 52 THR 52 t B 56.4 - - - - - - - - - 180.0 - 33.7 - 53 VAL 53 T A 73.7 - - - - - - - - - 180.0 - 32.9 1 * * Residue-by-residue listing for analyzed_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 ----------------------------------------------------------------------------------------------------------------------------------- 54 LYS 54 T A - - -109.1 145.5 - - - - - - 180.0 - 32.0 - +** +* +** 55 GLU 55 e A - - -69.0 240.0 - - - - - - 180.1 -2.9 33.3 - *** * *** 56 VAL 56 E B 52.1 - - - - - - - - - 180.0 -2.6 32.9 - 57 LYS 57 E B - - -119.2 166.6 - - - - - - 180.0 -1.5 32.0 - *** *** 58 LEU 58 E B - - -66.5 - - - - - - - 180.0 - 32.1 - 59 ILE 59 E B - - -76.3 - - - - - - - 180.0 -3.5 32.0 - +* +* 60 SER 60 S B 50.6 - - - - - - - - - 180.0 -3.0 33.8 - * * 61 ALA 61 S L - - - - - - - - - - 180.0 -.5 33.7 - +* +* 62 GLY 62 S - - - - - - - - - - - 180.0 - - - 63 LYS 63 B - 227.4 - - - - - - - - 180.0 - 32.0 - +** +** 64 VAL 64 B B - 198.6 - - - - - - - - 180.0 - 32.9 - 65 LEU 65 B - - -79.5 - - - - - - - 180.0 -1.8 32.1 - 66 GLU 66 t b - - -84.2 - - - - - - - 180.0 - 33.4 - * * 67 ASN 67 T A 57.1 - - - - - - - - - 180.0 -.7 35.5 - +* +* 68 SER 68 T A - 229.9 - - - - - - - - 180.0 - 33.9 - +** +** 69 LYS 69 t B - - -72.1 - - - - - - - 180.0 -3.6 32.1 - ** ** 70 THR 70 h B 26.7 - - - - - - - - - 180.0 - 33.8 - ** ** 71 VAL 71 H A - 164.7 - - - -66.8 -33.6 - - - 180.0 -1.9 32.9 - * * 72 LYS 72 H A - 206.2 - 216.8 - -71.0 -38.8 - - - 180.0 -2.6 32.0 1 * ** * ** 73 ASP 73 H A - - -103.1 - - -54.9 -21.3 - - - 180.0 - 35.5 - ** +* ** 74 TYR 74 H a - 229.3 - - - -103.9 -40.0 - - - 180.0 -.5 38.0 - +** *** +* * *** 75 ARG 75 h B - - -104.2 - - - - - - - 180.0 -2.9 34.5 - +** * +** 76 SER 76 B - - -100.3 - - - - - - - 180.1 - 33.8 - ** ** 77 PRO 77 - - - - - -75.0 - - - - - 180.0 - 35.9 - 78 VAL 78 a 97.5 - - - - - - - - - 180.1 - 32.9 - ** ** 79 SER 79 S l - - -76.2 - - - - - - - 180.0 - 33.8 - 80 ASN 80 S b - - -98.3 - - - - - - - 180.1 - 35.5 - ** ** 81 LEU 81 b - 239.0 - 168.6 - - - - - - 180.0 - 32.0 - *** *** 82 ALA 82 ~b - - - - - - - - - - 180.0 - 33.6 - ** ** 83 GLY 83 - - - - - - - - - - - 180.0 - - - 84 ALA 84 S B - - - - - - - - - - 180.0 - 33.6 - 85 VAL 85 B - 178.6 - - - - - - - - 180.0 - 32.9 - 86 THR 86 E B - - -72.1 - - - - - - - 180.1 -4.2 33.7 - +** +** 87 THR 87 E B - - -60.0 - - - - - - - 180.0 - 33.7 - Residue-by-residue listing for analyzed_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 ----------------------------------------------------------------------------------------------------------------------------------- 88 MET 88 E B - 217.2 - - - - - - - - 180.1 -2.7 35.3 - +* +* 89 HIS 89 E B - 194.6 - - - - - - - - 180.0 -2.0 32.4 - 90 VAL 90 E B - 178.1 - - - - - - - - 180.0 -.8 32.9 - +* +* 91 ILE 91 E B - 231.0 - 148.9 - - - - - - 180.0 -2.8 32.1 - +** +* +** 92 ILE 92 E B - - -78.4 - - - - - - - 180.0 - 32.1 - 93 GLN 93 e B - - -116.6 221.9 - - - - - - 180.0 -.6 33.4 - *** ** +* *** 94 ALA 94 B - - - - - - - - - - 180.0 - 33.7 - 95 PRO 95 - - - - - -74.9 - - - - - 180.0 - 35.9 - 96 VAL 96 B - 162.2 - - - - - - - - 180.0 - 32.9 - * * 97 THR 97 B - - -93.1 - - - - - - - 180.0 - 33.8 - +* +* 98 GLU 98 B - 223.3 - 141.3 - - - - - - 180.0 - 33.4 1 ** +* * ** 99 LYS 99 S b - 208.3 - 216.6 - - - - - - 180.0 - 32.1 - * ** ** 100 GLU 100 b 66.5 - - - - - - - - - 179.9 - 33.3 - 101 LYS 101 - - 237.1 - - - - - - - - - - 32.1 - *** *** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** ** *** +*** *** *** +* *** * * +*** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 58.2 201.8 -84.3 176.6 -75.0 -68.2 -34.7 - - - 180.0 -2.1 33.6 * * * Standard deviations: 17.8 29.6 23.0 32.4 .0 13.4 6.4 - - - .0 1.1 1.4 Numbers of values: 17 30 35 20 6 15 15 0 0 0 100 44 96 6 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 analyzed_19 Page 5 ---------------------------------------- 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 GLU 1 - 1.229 1.530 1.531 1.452 - 114.98 120.49 110.96 110.31 111.03 124.53 2 ALA 2 1.325 1.230 1.530 1.530 1.453 121.00 114.98 120.51 112.37 109.33 109.49 124.51 * * 3 GLU 3 1.325 1.230 1.529 1.530 1.453 121.02 115.03 120.49 111.06 110.29 111.03 124.48 4 VAL 4 1.325 1.230 1.530 1.530 1.454 120.99 115.04 120.47 113.01 109.25 109.99 124.49 +* +* 5 HIS 5 1.325 1.230 1.529 1.530 1.453 121.01 114.99 120.54 112.83 109.61 110.76 124.46 * * 6 ASN 6 1.325 1.230 1.530 1.530 1.453 121.01 115.00 120.51 108.00 109.26 111.13 124.48 * * 7 GLN 7 1.325 1.230 1.530 1.530 1.454 121.01 114.99 120.49 111.01 110.27 111.00 124.52 8 LEU 8 1.325 1.230 1.530 1.530 1.453 121.00 115.02 120.48 113.74 109.28 110.51 124.49 +* +* 9 GLU 9 1.324 1.231 1.530 1.530 1.453 121.03 115.06 120.49 111.01 110.32 111.00 124.45 10 ILE 10 1.325 1.230 1.529 1.530 1.453 121.06 115.01 120.54 113.72 109.28 110.53 124.45 ** ** 11 LYS 11 1.325 1.230 1.530 1.530 1.453 121.02 115.01 120.49 113.69 109.34 110.50 124.50 +* +* 12 PHE 12 1.325 1.230 1.530 1.530 1.454 120.99 114.96 120.57 109.00 110.97 106.99 124.47 ** ** 13 ARG 13 1.325 1.230 1.530 1.531 1.454 120.97 115.01 120.47 109.21 110.32 111.04 124.52 Residue-by-residue listing for analyzed_19 Page 6 ---------------------------------------- ................................................................................................................................... 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 ----------------------------------------------------------------------------------------------------------------------------------- 14 LEU 14 1.324 1.230 1.530 1.529 1.453 121.04 115.00 120.52 113.69 109.28 110.52 124.48 +* +* 15 THR 15 1.325 1.230 1.531 1.531 1.453 121.00 114.98 120.46 113.37 110.38 108.00 124.56 +* ** ** 16 ASP 16 1.325 1.231 1.530 1.529 1.453 120.97 115.03 120.51 108.02 109.26 111.11 124.46 * * 17 GLY 17 1.325 1.231 1.531 - 1.453 121.02 115.01 120.46 - 110.97 - 124.53 18 SER 18 1.324 1.230 1.530 1.531 1.453 121.00 115.00 120.45 110.29 110.03 111.11 124.56 19 ASP 19 1.324 1.231 1.530 1.529 1.454 120.97 115.03 120.48 108.04 109.30 111.09 124.49 * * 20 ILE 20 1.325 1.230 1.530 1.530 1.452 121.03 115.01 120.51 113.70 109.31 110.53 124.48 ** ** 21 GLY 21 1.325 1.231 1.530 - 1.453 121.01 114.99 120.52 - 110.97 - 124.48 22 PRO 22 1.360 1.230 1.529 1.520 1.453 121.01 115.02 120.52 113.01 111.05 104.99 124.46 * * +* +* +* +* 23 LYS 23 1.325 1.230 1.530 1.531 1.453 120.99 115.00 120.49 113.66 109.32 110.48 124.51 +* +* 24 ALA 24 1.325 1.230 1.531 1.530 1.454 121.01 115.01 120.48 112.41 109.29 109.52 124.51 * * 25 PHE 25 1.324 1.229 1.530 1.531 1.453 121.00 114.96 120.51 108.97 111.00 107.02 124.54 ** ** 26 PRO 26 1.360 1.230 1.530 1.520 1.454 120.97 114.96 120.49 113.00 111.01 105.00 124.56 * * +* +* +* +* 27 ASP 27 1.325 1.230 1.530 1.530 1.453 120.95 115.01 120.51 107.97 109.30 111.09 124.47 * * 28 ALA 28 1.325 1.230 1.530 1.529 1.453 121.05 114.99 120.50 112.44 109.30 109.50 124.51 * * 29 THR 29 1.325 1.230 1.529 1.531 1.453 120.97 115.01 120.47 113.41 110.46 107.96 124.52 +* ** ** 30 THR 30 1.324 1.231 1.530 1.530 1.453 120.96 115.03 120.51 113.37 110.40 107.98 124.46 +* ** ** 31 VAL 31 1.325 1.230 1.530 1.531 1.453 121.05 115.03 120.50 112.97 109.28 110.02 124.47 +* +* 32 SER 32 1.326 1.230 1.530 1.531 1.452 121.00 114.95 120.52 110.29 110.06 111.09 124.52 33 ALA 33 1.325 1.230 1.530 1.530 1.453 120.94 115.01 120.47 112.36 109.30 109.51 124.52 * * 34 LEU 34 1.325 1.230 1.530 1.531 1.452 120.96 115.01 120.50 113.66 109.31 110.45 124.49 +* +* 35 LYS 35 1.325 1.230 1.530 1.530 1.453 121.00 114.99 120.52 113.71 109.28 110.51 124.48 +* +* 36 GLU 36 1.325 1.230 1.530 1.530 1.453 121.00 114.99 120.52 111.01 110.28 111.01 124.49 37 THR 37 1.326 1.230 1.530 1.530 1.453 120.97 115.00 120.50 113.37 110.42 107.99 124.50 +* ** ** 38 VAL 38 1.325 1.230 1.529 1.531 1.452 121.00 115.00 120.53 112.97 109.35 110.00 124.47 +* +* 39 ILE 39 1.325 1.230 1.529 1.530 1.453 120.99 115.04 120.49 113.72 109.28 110.48 124.47 ** ** 40 SER 40 1.325 1.229 1.530 1.530 1.454 120.99 115.00 120.49 110.30 109.98 111.07 124.51 41 GLU 41 1.325 1.230 1.529 1.530 1.453 121.02 115.04 120.51 111.02 110.27 111.02 124.45 42 TRP 42 1.324 1.231 1.530 1.529 1.454 121.05 115.03 120.52 112.99 107.97 111.02 124.46 +* * +* 43 PRO 43 1.360 1.230 1.530 1.521 1.452 121.01 115.01 120.50 112.98 111.03 104.98 124.50 * * +* +* +* +* 44 ARG 44 1.324 1.230 1.530 1.530 1.452 121.02 114.97 120.56 109.16 110.32 111.13 124.47 45 GLU 45 1.326 1.230 1.529 1.530 1.453 120.97 115.01 120.51 111.00 110.31 110.96 124.48 Residue-by-residue listing for analyzed_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 ----------------------------------------------------------------------------------------------------------------------------------- 46 LYS 46 1.326 1.229 1.530 1.530 1.453 120.99 114.98 120.53 113.71 109.32 110.48 124.49 +* +* 47 GLU 47 1.325 1.230 1.530 1.530 1.454 120.99 115.02 120.51 111.02 110.31 110.98 124.47 48 ASN 48 1.325 1.229 1.530 1.530 1.452 121.02 114.99 120.54 108.00 109.32 111.10 124.47 * * 49 GLY 49 1.325 1.229 1.530 - 1.453 121.00 114.98 120.54 - 110.95 - 124.49 50 PRO 50 1.360 1.230 1.530 1.520 1.452 121.02 115.03 120.50 112.95 111.00 105.02 124.47 * * +* +* +* +* 51 LYS 51 1.325 1.230 1.530 1.531 1.453 121.03 115.01 120.47 113.69 109.32 110.45 124.53 +* +* 52 THR 52 1.324 1.230 1.530 1.531 1.453 120.97 115.04 120.43 113.40 110.42 108.00 124.53 +* ** ** 53 VAL 53 1.324 1.231 1.530 1.530 1.453 121.04 115.01 120.49 112.99 109.29 110.04 124.50 +* +* 54 LYS 54 1.325 1.230 1.530 1.530 1.453 121.02 114.99 120.54 113.69 109.31 110.51 124.47 +* +* 55 GLU 55 1.325 1.230 1.530 1.530 1.453 121.04 115.00 120.54 111.04 110.27 111.05 124.46 56 VAL 56 1.325 1.230 1.531 1.529 1.453 121.01 114.98 120.48 113.00 109.28 110.03 124.54 +* +* 57 LYS 57 1.325 1.230 1.530 1.529 1.454 120.96 114.95 120.52 113.71 109.25 110.49 124.53 +* +* 58 LEU 58 1.326 1.231 1.530 1.530 1.453 120.96 115.00 120.45 113.69 109.31 110.48 124.54 +* +* 59 ILE 59 1.324 1.230 1.531 1.530 1.453 120.98 115.00 120.45 113.70 109.29 110.54 124.55 ** ** 60 SER 60 1.324 1.230 1.530 1.530 1.454 120.97 114.99 120.53 110.29 109.97 111.09 124.48 61 ALA 61 1.325 1.230 1.530 1.530 1.452 121.04 114.99 120.50 112.38 109.30 109.51 124.51 * * 62 GLY 62 1.325 1.229 1.530 - 1.452 121.00 114.95 120.55 - 111.03 - 124.50 63 LYS 63 1.326 1.230 1.531 1.530 1.453 120.97 114.97 120.48 113.70 109.26 110.52 124.55 +* +* 64 VAL 64 1.325 1.231 1.530 1.531 1.453 120.97 115.01 120.48 112.98 109.31 109.97 124.51 +* +* 65 LEU 65 1.324 1.230 1.529 1.530 1.453 121.01 115.01 120.55 113.67 109.28 110.50 124.44 +* +* 66 GLU 66 1.326 1.231 1.530 1.530 1.452 121.02 115.03 120.52 111.00 110.31 110.99 124.45 67 ASN 67 1.324 1.230 1.530 1.530 1.453 121.04 114.94 120.52 108.00 109.32 111.12 124.54 * * 68 SER 68 1.325 1.230 1.530 1.530 1.453 120.94 115.02 120.49 110.29 110.00 111.07 124.49 69 LYS 69 1.325 1.230 1.530 1.531 1.453 120.96 115.00 120.52 113.68 109.26 110.49 124.48 +* +* 70 THR 70 1.326 1.230 1.530 1.531 1.452 121.00 114.98 120.51 113.40 110.40 107.99 124.51 +* ** ** 71 VAL 71 1.325 1.230 1.531 1.530 1.454 120.99 114.99 120.49 112.98 109.27 110.02 124.52 +* +* 72 LYS 72 1.325 1.230 1.531 1.530 1.453 121.00 115.02 120.46 113.69 109.27 110.54 124.52 +* +* 73 ASP 73 1.325 1.229 1.530 1.530 1.452 121.03 114.98 120.56 107.97 109.32 111.15 124.47 * * 74 TYR 74 1.325 1.230 1.531 1.530 1.452 121.02 114.97 120.51 108.99 110.98 106.04 124.52 +** +** 75 ARG 75 1.324 1.230 1.529 1.530 1.453 120.99 115.06 120.47 109.22 110.33 111.11 124.47 76 SER 76 1.325 1.229 1.530 1.530 1.453 121.03 114.98 120.52 110.30 109.99 111.08 124.49 77 PRO 77 1.360 1.230 1.531 1.520 1.452 121.00 115.00 120.49 112.97 110.98 105.02 124.51 * * +* +* +* +* Residue-by-residue listing for analyzed_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 ----------------------------------------------------------------------------------------------------------------------------------- 78 VAL 78 1.325 1.230 1.530 1.531 1.452 121.00 114.98 120.48 113.03 109.33 110.01 124.54 +* +* 79 SER 79 1.325 1.230 1.530 1.530 1.453 120.97 115.00 120.43 110.35 110.02 111.09 124.56 80 ASN 80 1.325 1.230 1.530 1.531 1.453 120.98 115.01 120.54 108.00 109.29 111.10 124.45 * * 81 LEU 81 1.325 1.230 1.530 1.530 1.453 121.02 114.97 120.55 113.72 109.24 110.51 124.49 +* +* 82 ALA 82 1.325 1.230 1.530 1.530 1.453 121.01 114.99 120.50 112.40 109.29 109.52 124.51 * * 83 GLY 83 1.326 1.230 1.530 - 1.453 120.98 114.99 120.50 - 111.00 - 124.51 84 ALA 84 1.324 1.230 1.531 1.530 1.453 121.01 114.98 120.47 112.40 109.30 109.51 124.55 * * 85 VAL 85 1.324 1.230 1.530 1.530 1.453 120.97 115.01 120.53 112.99 109.30 110.00 124.46 +* +* 86 THR 86 1.325 1.230 1.530 1.530 1.453 121.02 114.97 120.48 113.40 110.41 107.99 124.55 +* ** ** 87 THR 87 1.325 1.231 1.530 1.530 1.453 120.97 115.00 120.47 113.44 110.33 108.02 124.53 +* ** ** 88 MET 88 1.325 1.231 1.531 1.530 1.453 120.97 115.00 120.50 109.46 111.01 109.50 124.50 89 HIS 89 1.324 1.230 1.530 1.530 1.453 121.00 115.02 120.52 112.80 109.57 110.81 124.46 * * 90 VAL 90 1.325 1.230 1.530 1.529 1.453 121.04 114.98 120.50 112.99 109.27 110.05 124.52 +* +* 91 ILE 91 1.325 1.230 1.530 1.530 1.453 121.01 114.98 120.49 113.69 109.33 110.48 124.53 ** ** 92 ILE 92 1.325 1.230 1.531 1.530 1.453 120.96 115.02 120.49 113.65 109.33 110.49 124.49 ** ** 93 GLN 93 1.324 1.230 1.529 1.530 1.454 121.03 114.98 120.52 111.04 110.31 110.94 124.51 94 ALA 94 1.325 1.230 1.530 1.530 1.453 120.97 114.99 120.52 112.36 109.29 109.50 124.49 * * 95 PRO 95 1.360 1.230 1.530 1.520 1.453 121.01 114.99 120.52 113.00 110.99 105.01 124.49 * * +* +* +* +* 96 VAL 96 1.325 1.230 1.530 1.530 1.452 121.01 115.02 120.46 112.98 109.34 110.03 124.52 +* +* 97 THR 97 1.325 1.230 1.530 1.530 1.453 120.96 115.02 120.49 113.40 110.39 107.96 124.49 +* ** ** 98 GLU 98 1.324 1.230 1.531 1.530 1.452 121.01 114.98 120.45 110.95 110.32 111.00 124.57 99 LYS 99 1.324 1.230 1.531 1.530 1.453 120.97 114.97 120.50 113.69 109.29 110.48 124.54 +* +* 100 GLU 100 1.325 1.230 1.530 1.530 1.453 120.95 114.98 120.51 111.02 110.25 111.03 124.50 101 LYS 101 1.325 - 1.530 1.530 1.453 120.97 - - 113.71 109.31 110.47 - +* +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: * * ** * +** +* +** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for analyzed_19 Page 9 ---------------------------------------- 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 94 1.324 1.326 1.325 .000 C-N (Pro) 1.341 .016 6 1.360 1.360 1.360 .000 * * * C-O C-O 1.231 .020 100 1.229 1.231 1.230 .000 CA-C CH1E-C (except Gly) 1.525 .021 96 1.529 1.531 1.530 .000 CH2G*-C (Gly) 1.516 .018 5 1.530 1.531 1.530 .000 CA-CB CH1E-CH3E (Ala) 1.521 .033 8 1.529 1.530 1.530 .000 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 26 1.529 1.531 1.530 .000 CH1E-CH2E (the rest) 1.530 .020 62 1.520 1.531 1.529 .003 N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.452 1.454 1.453 .000 NH1-CH2G* (Gly) 1.451 .016 5 1.452 1.453 1.453 .000 N-CH1E (Pro) 1.466 .015 6 1.452 1.454 1.453 .001 ------------------------------------------------------------------------------------------------------------- +-----------------+ | 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 89 114.94 115.06 115.00 .02 CH2G*-C-NH1 (Gly) 116.4 2.1 5 114.95 115.01 114.98 .02 CH1E-C-N (Pro) 116.9 1.5 6 114.96 115.03 115.00 .02 * * * O-C-N O-C-NH1 (except Pro) 123.0 1.6 94 124.44 124.57 124.50 .03 O-C-N (Pro) 122.0 1.4 6 124.46 124.56 124.50 .03 +* +* +* C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 120.94 121.06 121.00 .03 C-NH1-CH2G* (Gly) 120.6 1.7 5 120.98 121.02 121.00 .01 C-N-CH1E (Pro) 122.6 5.0 6 120.97 121.02 121.00 .01 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 95 120.43 120.57 120.50 .03 CH2G*-C-O (Gly) 120.8 2.1 5 120.46 120.55 120.52 .03 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 8 112.36 112.44 112.39 .03 * * * CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 26 112.97 113.72 113.29 .28 +* ** +* CH2E-CH1E-C (the rest) 110.1 1.9 62 107.97 113.74 111.39 2.03 * +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 107.97 111.01 109.71 .57 * NH1-CH2G*-C (Gly) 112.5 2.9 5 110.95 111.03 110.99 .03 N-CH1E-C (Pro) 111.8 2.5 6 110.98 111.05 111.01 .02 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 8 109.49 109.52 109.51 .01 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 26 107.96 110.54 109.43 1.06 ** * N-CH1E-CH2E (Pro) 103.0 1.1 6 104.98 105.02 105.00 .02 +* +* +* Residue-by-residue listing for analyzed_19 Page 10 ---------------------------------------- ------------------------------------------------------------------------------------------------------------- (Small molecule data) Number of Min Max Mean Standard Angle X-PLOR labelling Mean St. dev values value value value deviation ------------------------------------------------------------------------------------------------------------- NH1-CH1E-CH2E (the rest) 110.5 1.7 56 106.04 111.15 110.60 .99 +** ------------------------------------------------------------------------------------------------------------- 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 analyzed_19 Page 11 ---------------------------------------- B A D C O N T A C T S L I S T I N G ....................................................................... Residue Residue ----------- ----------- No. Type No. Type Contact Distance Chain Atom Chain Atom type (Angstroms) ----------------------------------------------------------------------- 1. 20 ILE O --> 21 GLY C Main-Main 2.6 2. 39 ILE CG2 --> 51 LYS O Side-Main 2.6 3. 47 GLU O --> 48 ASN C Main-Main 2.6 4. 53 VAL O --> 56 VAL O Main-Main 2.4 5. 72 LYS O --> 75 ARG O Main-Main 2.4 6. 98 GLU O --> 99 LYS C Main-Main 2.6 Residue-by-residue listing for analyzed_19 Page 12 ---------------------------------------- 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] 71 80.7% Residues in additional allowed regions [a,b,l,p] 15 17.0% Residues in generously allowed regions [~a,~b,~l,~p] 2 2.3% Residues in disallowed regions [XX] 0 .0% ---- ------ Number of non-glycine and non-proline residues 88 100.0% Number of end-residues (excl. Gly and Pro) 2 Number of glycine residues 5 Number of proline residues 6 ---- Total number of residues 101 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 88 80.7 83.8 10.0 -.3 Inside b. Omega angle st dev 100 .0 6.0 3.0 -2.0 BETTER c. Bad contacts / 100 residues 6 5.9 4.2 10.0 .2 Inside d. Zeta angle st dev 96 1.4 3.1 1.6 -1.1 BETTER e. H-bond energy st dev 44 1.1 .8 .2 1.3 WORSE f. Overall G-factor 101 .0 -.4 .3 1.3 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 17 17.8 18.1 6.5 -.1 Inside b. Chi-1 trans st dev 30 29.6 19.0 5.3 2.0 WORSE c. Chi-1 gauche plus st dev 35 23.0 17.5 4.9 1.1 WORSE d. Chi-1 pooled st dev 82 29.1 18.2 4.8 2.3 WORSE e. Chi-2 trans st dev 20 32.4 20.4 5.0 2.4 WORSE 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% 80.7 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 29.1 4 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 1.08 3 Residue-by-residue listing for analyzed_19 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.59 Chi1-chi2 distribution -1.65 Chi1 only -.35 Chi3 & chi4 -.07 Omega .70 ------ -.28 ===== Main-chain covalent forces:- Main-chain bond lengths .65 Main-chain bond angles .21 ------ .39 ===== OVERALL AVERAGE -.01 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.