Residue-by-residue listing for analyzed_16 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 - - - -86.4 155.6 - - - - - - 180.0 - 35.3 - * * * 2 ALA 2 b - - - - - - - - - - 180.0 - 33.7 - 3 ASP 3 B - - -75.2 - - - - - - - 180.1 - 35.5 - 4 THR 4 A - - -60.6 - - - - - - - 180.0 - 33.7 - 5 GLY 5 - - - - - - - - - - - 180.0 - - - 6 GLU 6 S B 53.1 - - - - - - - - - 180.0 - 33.4 - 7 VAL 7 E B - - -69.6 - - - - - - - 180.0 -1.0 32.9 - * * 8 GLN 8 E B 26.4 - - 166.6 - - - - - - 180.0 - 33.4 - ** ** 9 PHE 9 E B 56.8 - - - - - - - - - 180.0 -2.2 37.4 - 10 MET 10 E B 65.7 - - - - - - - - - 180.0 - 35.3 - 11 LYS 11 E B - 171.3 - 205.2 - - - - - - 180.0 -1.5 32.0 - +* +* 12 PRO 12 E - - - - - -75.1 - - - - - 180.0 - 35.9 - 13 PHE 13 e B - 223.3 - - - - - - - - 180.0 -.5 37.4 - ** ** * ** 14 ILE 14 t B - - -56.5 143.6 - - - - - - 180.0 - 32.0 - +* +* 15 SER 15 T A - 159.1 - - - - - - - - 180.0 - 33.8 - * * 16 GLU 16 T A - 206.5 - 213.9 - - - - - - 180.0 - 33.4 - * +* +* 17 LYS 17 T A - - -114.7 - - - - - - - 180.0 -.9 32.0 1 *** +* * *** 18 SER 18 T A - 200.6 - - - - - - - - 180.0 -3.6 33.8 - * ** ** Residue-by-residue listing for analyzed_16 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 ----------------------------------------------------------------------------------------------------------------------------------- 19 SER 19 T A 60.1 - - - - - - - - - 180.0 - 33.8 - 20 LYS 20 T a - - -113.1 187.7 - - - - - - 180.0 -1.0 32.1 - *** * *** 21 SER 21 t B 30.5 - - - - - - - - - 180.0 -1.4 33.9 - ** ** 22 LEU 22 E B - 239.6 - 180.4 - - - - - - 180.0 -1.6 32.0 - *** *** 23 GLU 23 E B - 182.8 - - - - - - - - 180.0 - 33.4 - 24 ILE 24 E B - - -58.0 - - - - - - - 180.0 -1.1 32.1 - * * 25 PRO 25 h - - - - - -75.0 - - - - - 180.0 - 35.9 - 26 LEU 26 H A - 175.4 - 154.9 - -72.9 -35.3 - - - 180.0 - 32.1 - * * 27 GLY 27 H - - - - - - -56.8 -35.0 - - - 180.0 - - - 28 PHE 28 H A - - -75.8 - - -88.4 -51.5 - - - 180.0 - 37.3 2 +* * ** ** 29 ASN 29 H A - 205.7 - - - -57.3 -45.4 - - - 180.0 -2.9 35.5 - * * * 30 GLU 30 h A - 182.8 - - - - - - - - 180.0 -3.5 33.3 1 ** * ** 31 TYR 31 T A - 209.7 - - - - - - - - 180.0 -1.6 38.1 - +* * +* 32 PHE 32 t b 33.7 - - - - - - - - - 180.0 -2.0 37.3 - +* +* 33 PRO 33 - - - - - -75.0 - - - - - 180.0 - 35.9 - 34 ALA 34 B - - - - - - - - - - 180.1 - 33.7 - 35 PRO 35 - - - - - -75.1 - - - - - 180.0 - 35.9 - 36 PHE 36 B 73.6 - - - - - - - - - 180.0 - 37.4 - * * 37 PRO 37 - - - - - -75.1 - - - - - 180.0 - 35.9 - 38 ILE 38 S A - - -51.7 - - - - - - - 180.0 - 32.1 - 39 THR 39 B 42.0 - - - - - - - - - 179.9 - 33.7 - * * 40 VAL 40 E B - - -70.4 - - - - - - - 180.0 -2.5 32.9 - 41 ASP 41 E B - - -66.9 - - - - - - - 180.0 -.8 35.5 - +* +* 42 LEU 42 E B - - -83.2 167.4 - - - - - - 180.0 -3.3 32.1 - * +* +* 43 LEU 43 E B - - -71.1 - - - - - - - 180.0 -1.4 32.1 - 44 ASP 44 e B - 236.5 - - - - - - - - 180.0 -1.5 35.5 1 *** * *** 45 TYR 45 T b - 191.8 - - - - - - - - 180.0 - 38.1 - * * 46 SER 46 T ~a 8.4 - - - - - - - - - 180.0 -2.5 33.8 - ** +*** +*** 47 GLY 47 t - - - - - - - - - - - 180.0 -.6 - - +* +* 48 ARG 48 e B - - -89.5 - - - - - - - 180.0 - 34.5 - +* +* 49 SER 49 E B 66.6 - - - - - - - - - 180.0 - 33.8 - 50 TRP 50 E B - - -76.6 - - - - - - - 180.0 -1.0 32.5 - * * 51 THR 51 E B - - -41.1 - - - - - - - 180.0 - 33.7 - +* +* 52 VAL 52 E B - - -54.6 - - - - - - - 180.0 -1.2 32.9 - * * Residue-by-residue listing for analyzed_16 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 ----------------------------------------------------------------------------------------------------------------------------------- 53 ARG 53 e B - - -118.5 129.2 - - - - - - 180.0 -.8 34.5 - *** +** +* *** 54 MET 54 E B - 180.7 - 198.3 - - - - - - 180.0 -.6 35.3 - * +* +* 55 LYS 55 E B - - -81.5 - - - - - - - 180.0 -1.0 32.1 - * * 56 LYS 56 E B - - -53.5 - - - - - - - 180.0 - 32.1 - 57 ARG 57 E B - 228.6 - 147.2 - - - - - - 180.0 -1.7 34.6 1 +** +* * +** 58 GLY 58 T - - - - - - - - - - - 180.0 - - - 59 GLU 59 T A - - -49.0 - - - - - - - 180.0 - 33.3 - * * 60 LYS 60 E B - 223.6 - 218.9 - - - - - - 180.0 -1.4 32.0 - ** ** ** 61 VAL 61 E B - 148.7 - - - - - - - - 180.0 -.6 32.9 - ** +* ** 62 PHE 62 E B - 174.8 - - - - - - - - 180.0 -1.1 37.3 - * * 63 LEU 63 E B - - -103.3 124.8 - - - - - - 180.0 -2.7 32.0 - ** +** +** 64 THR 64 e ~b 59.2 - - - - - - - - - 180.0 -.9 33.7 - ** * ** 65 VAL 65 T B - 151.7 - - - - - - - - 180.0 - 32.8 - +* +* 66 GLY 66 h - - - - - - - - - - - 180.1 - - - 67 TRP 67 H A - 135.4 - - - -51.6 -22.5 - - - 180.0 -.7 32.5 - +** * * +* +** 68 GLU 68 H A 95.4 - - 203.6 - -54.5 -31.1 - - - 180.0 - 33.3 - +* * +* 69 ASN 69 H A - - -57.5 - - -62.2 -44.3 - - - 180.0 -3.5 35.6 - +* +* 70 PHE 70 H A - 193.2 - - - -67.1 -41.6 - - - 180.0 -.7 37.4 1 +* * +* 71 VAL 71 H A 101.3 - - - - -70.2 -44.3 - - - 180.0 -2.3 32.9 - ** ** 72 LYS 72 H A - 164.4 - 125.4 - -70.9 -34.0 - - - 180.0 -4.1 32.0 - * +** +** +** 73 ASP 73 H A - 172.5 - - - -77.1 -39.3 - - - 180.0 -2.8 35.5 - * * 74 ASN 74 H A - - -67.1 - - -85.0 -10.9 - - - 180.0 -3.2 35.6 1 +* +** +* * +** 75 ASN 75 h l - 169.3 - - - - - - - - 180.0 -.9 35.5 - * * 76 LEU 76 t B - - -46.6 165.9 - - - - - - 180.0 -1.0 32.0 - * * * 77 GLU 77 t B - - -48.5 220.8 - - - - - - 180.0 - 33.3 - * ** ** 78 ASP 78 T B 74.3 - - - - - - - - - 180.0 - 35.5 - 79 GLY 79 T - - - - - - - - - - - 180.0 -.5 - - +* +* 80 LYS 80 e B 60.7 - - - - - - - - - 180.0 -1.4 32.1 - 81 TYR 81 E B - 235.6 - - - - - - - - 180.0 - 38.1 - *** * *** 82 LEU 82 E B - - -48.3 - - - - - - - 179.9 -1.0 32.0 - * * * 83 GLN 83 E B - 193.0 - 155.5 - - - - - - 180.0 -1.0 33.3 - * * * Residue-by-residue listing for analyzed_16 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 ----------------------------------------------------------------------------------------------------------------------------------- 84 PHE 84 E B - - -78.1 - - - - - - - 180.1 -2.6 37.4 - 85 ILE 85 E B - - -54.5 - - - - - - - 180.0 -1.8 32.0 - 86 TYR 86 E B - 208.3 - - - - - - - - 180.0 -2.5 38.1 - * * * 87 ASP 87 e a - - -68.9 - - - - - - - 180.0 -.5 35.5 - +* +* 88 ARG 88 S l - 228.2 - - - - - - - - 180.0 - 34.5 - +** +** 89 ASP 89 S ~b - 213.9 - - - - - - - - 180.0 - 35.5 - ** +* ** 90 ARG 90 e a 59.7 - - - - - - - - - 180.0 - 34.5 - 91 THR 91 E B - - -79.5 - - - - - - - 180.0 - 33.8 - 92 PHE 92 E B - - -94.2 - - - - - - - 180.0 -1.2 37.3 - +* * +* 93 TYR 93 E B - 185.6 - - - - - - - - 179.9 -1.1 38.0 - * * * 94 VAL 94 e B - 169.6 - - - - - - - - 180.0 -1.1 32.9 - * * 95 ILE 95 B - - -73.7 181.3 - - - - - - 180.0 - 32.0 - 96 ILE 96 B B - 199.6 - 153.3 - - - - - - 180.0 - 32.0 - * * 97 TYR 97 B - - -85.2 - - - - - - - 180.0 -1.2 38.0 1 * * * * * 98 GLY 98 - - - - - - - - - - - 180.0 - - - 99 HIS 99 b - 196.3 - - - - - - - - 180.0 - 32.4 - 100 ASN 100 B 67.8 - - - - - - - - - 180.0 -.5 35.5 - ** ** 101 MET 101 B - 200.8 - 184.8 - - - - - - 180.0 - 35.3 - * * 102 CYS 102 - - - -90.0 - - - - - - - - - 32.7 - +* +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** +*** *** *** +** +* +** +** * ** +*** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 57.5 192.9 -72.6 172.0 -75.0 -67.8 -36.3 - - - 180.0 -1.6 34.3 Standard deviations: 23.1 26.8 20.0 29.8 .0 11.9 11.1 - - - .0 1.0 1.9 Numbers of values: 18 34 36 22 5 12 12 0 0 0 101 54 95 9 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_16 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 MET 1 - 1.231 1.530 1.531 1.452 - 115.02 120.47 109.47 111.03 109.54 124.51 2 ALA 2 1.325 1.230 1.530 1.531 1.453 121.02 115.03 120.51 112.42 109.30 109.48 124.46 * * 3 ASP 3 1.325 1.230 1.530 1.530 1.452 121.04 114.96 120.54 107.97 109.31 111.10 124.49 * * 4 THR 4 1.326 1.230 1.531 1.530 1.453 120.96 114.96 120.49 113.41 110.36 108.01 124.55 +* ** ** 5 GLY 5 1.325 1.231 1.530 - 1.453 120.95 115.03 120.53 - 110.99 - 124.45 6 GLU 6 1.325 1.230 1.529 1.530 1.453 120.98 115.01 120.54 110.98 110.30 110.97 124.46 7 VAL 7 1.325 1.230 1.530 1.530 1.453 121.04 114.97 120.49 113.02 109.31 110.00 124.54 +* +* 8 GLN 8 1.325 1.230 1.530 1.530 1.453 120.98 115.00 120.50 111.01 110.31 110.97 124.50 9 PHE 9 1.324 1.230 1.531 1.530 1.453 121.03 115.00 120.45 109.00 111.04 107.00 124.54 ** ** 10 MET 10 1.324 1.230 1.530 1.530 1.453 120.99 115.03 120.46 109.51 111.05 109.47 124.51 11 LYS 11 1.325 1.231 1.530 1.530 1.453 121.01 115.01 120.54 113.75 109.28 110.48 124.45 +* +* 12 PRO 12 1.360 1.231 1.530 1.520 1.453 121.01 115.02 120.47 112.97 111.02 105.00 124.51 * * +* +* +* +* 13 PHE 13 1.325 1.230 1.530 1.530 1.452 121.00 114.99 120.49 108.99 111.02 106.98 124.52 ** ** Residue-by-residue listing for analyzed_16 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 ILE 14 1.325 1.230 1.530 1.530 1.453 120.97 114.99 120.49 113.70 109.28 110.49 124.51 ** ** 15 SER 15 1.326 1.230 1.530 1.530 1.452 121.02 115.01 120.54 110.29 110.00 111.12 124.45 16 GLU 16 1.325 1.230 1.531 1.530 1.452 121.03 114.99 120.52 110.95 110.30 111.03 124.49 17 LYS 17 1.325 1.230 1.530 1.530 1.452 121.01 114.95 120.57 113.70 109.32 110.53 124.48 +* +* 18 SER 18 1.325 1.230 1.530 1.530 1.454 120.97 115.02 120.43 110.30 109.96 111.09 124.56 19 SER 19 1.325 1.230 1.530 1.530 1.453 120.97 114.99 120.48 110.29 110.03 111.08 124.53 20 LYS 20 1.324 1.230 1.530 1.530 1.453 120.99 114.97 120.50 113.67 109.31 110.51 124.53 +* +* 21 SER 21 1.324 1.230 1.530 1.530 1.453 120.98 114.98 120.49 110.27 110.01 111.08 124.53 22 LEU 22 1.325 1.230 1.530 1.529 1.453 120.98 114.99 120.51 113.72 109.28 110.46 124.51 +* +* 23 GLU 23 1.325 1.230 1.530 1.530 1.452 120.99 115.01 120.50 110.99 110.30 110.98 124.48 24 ILE 24 1.325 1.230 1.530 1.530 1.453 121.01 115.01 120.46 113.71 109.31 110.46 124.53 ** ** 25 PRO 25 1.360 1.230 1.530 1.520 1.452 121.00 115.00 120.54 112.95 111.00 105.00 124.47 * * * +* +* +* 26 LEU 26 1.325 1.230 1.530 1.530 1.454 121.01 114.99 120.45 113.70 109.29 110.47 124.56 +* +* 27 GLY 27 1.325 1.230 1.531 - 1.453 120.94 114.97 120.49 - 111.00 - 124.54 28 PHE 28 1.325 1.229 1.530 1.530 1.454 121.02 114.94 120.50 109.05 111.01 107.05 124.56 ** ** 29 ASN 29 1.325 1.230 1.530 1.530 1.453 120.96 115.00 120.48 107.99 109.32 111.07 124.52 * * 30 GLU 30 1.325 1.230 1.530 1.529 1.453 121.01 115.01 120.49 111.03 110.27 111.01 124.50 31 TYR 31 1.325 1.230 1.531 1.531 1.453 120.98 114.96 120.50 108.99 111.02 106.01 124.54 +** +** 32 PHE 32 1.325 1.230 1.530 1.530 1.453 121.00 115.06 120.49 109.03 111.03 107.01 124.45 ** ** 33 PRO 33 1.359 1.230 1.530 1.520 1.453 121.05 115.01 120.46 113.00 111.02 105.03 124.53 * * +* +* +* +* 34 ALA 34 1.325 1.230 1.530 1.530 1.453 120.97 115.00 120.51 112.37 109.30 109.50 124.49 * * 35 PRO 35 1.360 1.230 1.530 1.520 1.453 120.99 114.99 120.52 112.93 110.96 105.02 124.48 * * * +* +* +* 36 PHE 36 1.326 1.230 1.530 1.530 1.453 121.00 114.98 120.49 108.99 110.98 106.98 124.53 ** ** 37 PRO 37 1.360 1.230 1.530 1.520 1.453 121.00 114.97 120.53 113.02 110.99 105.00 124.50 * * +* +* +* +* 38 ILE 38 1.325 1.230 1.530 1.530 1.453 120.97 114.99 120.48 113.67 109.31 110.50 124.53 ** ** 39 THR 39 1.325 1.230 1.530 1.529 1.453 120.99 114.98 120.49 113.44 110.38 108.03 124.54 +* ** ** 40 VAL 40 1.325 1.230 1.530 1.531 1.454 120.97 114.98 120.54 112.99 109.32 109.97 124.48 +* +* 41 ASP 41 1.326 1.230 1.530 1.530 1.453 120.99 115.00 120.48 108.01 109.29 111.11 124.52 * * 42 LEU 42 1.325 1.231 1.530 1.530 1.453 120.97 115.02 120.50 113.69 109.26 110.50 124.48 +* +* 43 LEU 43 1.324 1.230 1.530 1.530 1.453 121.05 114.99 120.52 113.71 109.34 110.47 124.49 +* +* 44 ASP 44 1.325 1.230 1.530 1.530 1.453 121.02 115.00 120.50 108.04 109.28 111.13 124.49 * * Residue-by-residue listing for analyzed_16 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 ----------------------------------------------------------------------------------------------------------------------------------- 45 TYR 45 1.325 1.230 1.529 1.530 1.453 121.00 115.00 120.54 109.00 111.01 106.00 124.46 +** +** 46 SER 46 1.325 1.231 1.530 1.530 1.453 121.01 115.01 120.48 110.28 109.99 111.13 124.50 47 GLY 47 1.324 1.230 1.531 - 1.453 121.02 115.00 120.52 - 111.00 - 124.48 48 ARG 48 1.324 1.229 1.531 1.531 1.453 121.01 114.93 120.50 109.18 110.27 111.11 124.57 49 SER 49 1.325 1.229 1.531 1.530 1.453 120.92 114.97 120.47 110.28 109.98 111.10 124.56 50 TRP 50 1.325 1.230 1.530 1.530 1.453 120.99 115.02 120.46 113.00 108.03 110.97 124.52 +* * +* 51 THR 51 1.324 1.230 1.530 1.530 1.453 121.02 115.00 120.54 113.41 110.37 108.03 124.46 +* ** ** 52 VAL 52 1.325 1.230 1.529 1.530 1.453 121.01 115.02 120.51 113.00 109.31 109.99 124.47 +* +* 53 ARG 53 1.325 1.230 1.530 1.529 1.453 121.04 115.00 120.52 109.22 110.27 111.09 124.48 54 MET 54 1.325 1.230 1.530 1.530 1.452 121.03 114.99 120.51 109.50 111.02 109.53 124.49 55 LYS 55 1.326 1.230 1.530 1.531 1.452 120.98 115.00 120.51 113.69 109.30 110.49 124.49 +* +* 56 LYS 56 1.325 1.230 1.530 1.530 1.453 120.99 115.02 120.47 113.69 109.35 110.46 124.51 +* +* 57 ARG 57 1.325 1.230 1.530 1.530 1.452 121.00 114.98 120.53 109.17 110.29 111.09 124.49 58 GLY 58 1.325 1.230 1.530 - 1.453 121.01 115.01 120.47 - 111.00 - 124.52 59 GLU 59 1.324 1.230 1.530 1.529 1.454 121.00 115.02 120.49 111.03 110.27 111.02 124.49 60 LYS 60 1.325 1.230 1.530 1.530 1.452 121.02 115.02 120.46 113.65 109.34 110.53 124.52 +* +* 61 VAL 61 1.325 1.230 1.530 1.530 1.453 120.98 114.99 120.53 113.01 109.29 110.01 124.48 +* +* 62 PHE 62 1.325 1.230 1.530 1.529 1.453 121.00 115.04 120.49 109.00 110.99 107.03 124.47 ** ** 63 LEU 63 1.325 1.230 1.531 1.530 1.453 121.02 115.02 120.49 113.70 109.32 110.51 124.49 +* +* 64 THR 64 1.325 1.230 1.531 1.530 1.453 121.02 114.96 120.50 113.44 110.37 108.02 124.55 +* ** ** 65 VAL 65 1.325 1.230 1.531 1.530 1.453 120.99 115.02 120.52 113.01 109.28 110.03 124.46 +* +* 66 GLY 66 1.325 1.231 1.530 - 1.453 121.03 115.02 120.53 - 111.00 - 124.45 67 TRP 67 1.325 1.230 1.530 1.530 1.452 121.05 115.03 120.51 112.97 107.98 111.02 124.46 +* * +* 68 GLU 68 1.325 1.230 1.530 1.530 1.452 121.01 114.96 120.54 110.99 110.34 111.01 124.50 69 ASN 69 1.326 1.230 1.530 1.530 1.453 120.96 115.02 120.45 107.99 109.31 111.05 124.53 * * 70 PHE 70 1.324 1.230 1.530 1.530 1.453 121.02 115.00 120.50 108.99 111.00 107.02 124.50 ** ** 71 VAL 71 1.324 1.231 1.530 1.530 1.453 121.03 114.99 120.48 113.02 109.26 110.01 124.53 +* +* 72 LYS 72 1.325 1.230 1.530 1.530 1.453 120.97 114.98 120.46 113.73 109.32 110.47 124.55 +* +* 73 ASP 73 1.325 1.230 1.530 1.530 1.453 120.99 115.00 120.50 107.99 109.31 111.11 124.51 * * 74 ASN 74 1.325 1.230 1.530 1.530 1.453 120.97 114.99 120.49 107.97 109.30 111.07 124.52 * * 75 ASN 75 1.325 1.230 1.530 1.530 1.453 120.97 115.03 120.47 108.01 109.30 111.11 124.50 * * 76 LEU 76 1.324 1.230 1.530 1.530 1.453 121.03 115.02 120.52 113.70 109.27 110.52 124.46 +* +* 77 GLU 77 1.325 1.230 1.530 1.530 1.453 121.03 115.00 120.50 110.98 110.29 111.01 124.50 Residue-by-residue listing for analyzed_16 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 ASP 78 1.324 1.230 1.530 1.530 1.454 121.01 115.03 120.50 108.03 109.32 111.08 124.47 * * 79 GLY 79 1.324 1.230 1.530 - 1.452 121.04 114.97 120.50 - 111.04 - 124.53 80 LYS 80 1.325 1.230 1.531 1.530 1.453 120.97 114.97 120.50 113.66 109.26 110.50 124.52 +* +* 81 TYR 81 1.325 1.230 1.530 1.530 1.453 121.00 115.01 120.52 109.00 111.02 106.00 124.46 +** +** 82 LEU 82 1.326 1.230 1.530 1.530 1.453 121.02 115.01 120.49 113.70 109.31 110.51 124.50 +* +* 83 GLN 83 1.324 1.230 1.530 1.530 1.453 121.02 115.03 120.46 111.03 110.34 110.99 124.51 84 PHE 84 1.324 1.231 1.530 1.530 1.453 121.00 115.01 120.49 108.99 111.03 106.99 124.50 ** ** 85 ILE 85 1.325 1.230 1.530 1.529 1.453 121.00 114.98 120.54 113.68 109.25 110.56 124.48 ** ** 86 TYR 86 1.325 1.230 1.531 1.530 1.453 120.96 114.99 120.49 108.96 110.99 105.98 124.52 +** +** 87 ASP 87 1.324 1.230 1.530 1.530 1.453 121.00 114.98 120.51 108.02 109.34 111.09 124.51 * * 88 ARG 88 1.326 1.230 1.530 1.530 1.452 120.97 115.00 120.49 109.19 110.32 111.16 124.51 89 ASP 89 1.325 1.230 1.530 1.529 1.453 121.02 114.98 120.49 108.01 109.31 111.11 124.53 * * 90 ARG 90 1.325 1.230 1.530 1.530 1.453 120.96 114.97 120.53 109.17 110.30 111.09 124.50 91 THR 91 1.325 1.230 1.529 1.530 1.454 120.99 114.99 120.58 113.39 110.37 107.98 124.43 +* ** ** 92 PHE 92 1.325 1.230 1.530 1.530 1.453 121.06 115.03 120.48 109.07 111.01 107.00 124.49 ** ** 93 TYR 93 1.325 1.230 1.530 1.530 1.453 121.04 115.00 120.54 109.04 110.99 106.00 124.46 +** +** 94 VAL 94 1.325 1.230 1.530 1.530 1.453 121.01 114.97 120.49 113.01 109.32 109.97 124.54 +* +* 95 ILE 95 1.325 1.230 1.530 1.530 1.454 121.00 115.01 120.50 113.75 109.31 110.46 124.48 ** ** 96 ILE 96 1.325 1.230 1.530 1.530 1.452 121.02 115.02 120.50 113.68 109.32 110.53 124.49 ** ** 97 TYR 97 1.324 1.230 1.530 1.530 1.454 120.99 115.00 120.51 109.03 110.99 105.99 124.50 +** +** 98 GLY 98 1.325 1.230 1.530 - 1.453 121.02 115.02 120.50 - 111.02 - 124.49 99 HIS 99 1.324 1.230 1.530 1.530 1.453 121.05 114.98 120.52 112.78 109.68 110.78 124.50 * * 100 ASN 100 1.325 1.230 1.530 1.529 1.454 121.00 114.99 120.52 108.07 109.28 111.08 124.49 * * 101 MET 101 1.325 1.230 1.530 1.530 1.453 121.01 114.96 120.52 109.53 110.96 109.46 124.52 102 CYS 102 1.325 - 1.530 1.529 1.454 121.00 - - 111.92 108.27 111.74 - * * ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: * * ** * +** +* +** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for analyzed_16 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 96 1.324 1.326 1.325 .000 C-N (Pro) 1.341 .016 5 1.359 1.360 1.360 .000 * * * C-O C-O 1.231 .020 101 1.229 1.231 1.230 .000 CA-C CH1E-C (except Gly) 1.525 .021 95 1.529 1.531 1.530 .000 CH2G*-C (Gly) 1.516 .018 7 1.530 1.531 1.530 .000 CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.530 1.531 1.530 .000 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.529 1.531 1.530 .000 CH1E-CH2E (the rest) 1.530 .020 75 1.520 1.531 1.529 .002 N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.452 1.454 1.453 .000 NH1-CH2G* (Gly) 1.451 .016 7 1.452 1.453 1.453 .000 N-CH1E (Pro) 1.466 .015 5 1.452 1.453 1.453 .000 ------------------------------------------------------------------------------------------------------------- +-----------------+ | 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 89 114.93 115.06 115.00 .02 CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.97 115.03 115.00 .02 CH1E-C-N (Pro) 116.9 1.5 5 114.97 115.02 115.00 .02 * * * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 124.43 124.57 124.50 .03 O-C-N (Pro) 122.0 1.4 5 124.47 124.53 124.50 .02 +* +* +* C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 120.92 121.06 121.00 .03 C-NH1-CH2G* (Gly) 120.6 1.7 7 120.94 121.04 121.00 .03 C-N-CH1E (Pro) 122.6 5.0 5 120.99 121.05 121.01 .02 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 120.43 120.58 120.50 .03 CH2G*-C-O (Gly) 120.8 2.1 7 120.47 120.53 120.50 .02 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 112.37 112.42 112.39 .02 * * * CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 112.99 113.75 113.35 .30 +* ** +* CH2E-CH1E-C (the rest) 110.1 1.9 75 107.97 113.75 110.62 2.08 * +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 107.98 111.05 109.89 .76 * NH1-CH2G*-C (Gly) 112.5 2.9 7 110.99 111.04 111.01 .02 N-CH1E-C (Pro) 111.8 2.5 5 110.96 111.02 111.00 .02 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.48 109.50 109.49 .01 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 107.98 110.56 109.61 1.02 ** * N-CH1E-CH2E (Pro) 103.0 1.1 5 105.00 105.03 105.01 .01 +* +* +* Residue-by-residue listing for analyzed_16 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 70 105.98 111.74 109.90 1.79 +** ------------------------------------------------------------------------------------------------------------- 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_16 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. 17 LYS O --> 21 SER O Main-Main 2.4 2. 28 PHE O --> 31 TYR CB Main-Side 2.6 3. 28 PHE O --> 32 PHE CE2 Main-Side 2.5 4. 30 GLU OE2 --> 59 GLU OE1 Side-Side 2.4 5. 44 ASP OD2 --> 70 PHE CE2 Side-Side 2.6 6. 57 ARG O --> 60 LYS O Main-Main 2.5 7. 70 PHE O --> 74 ASN OD1 Main-Side 2.5 8. 74 ASN O --> 75 ASN O Main-Main 2.6 9. 97 TYR O --> 98 GLY O Main-Main 2.4 Residue-by-residue listing for analyzed_16 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] 76 86.4% Residues in additional allowed regions [a,b,l,p] 9 10.2% Residues in generously allowed regions [~a,~b,~l,~p] 3 3.4% 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 7 Number of proline residues 5 ---- Total number of residues 102 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 86.4 83.8 10.0 .3 Inside b. Omega angle st dev 101 .0 6.0 3.0 -2.0 BETTER c. Bad contacts / 100 residues 9 8.8 4.2 10.0 .5 Inside d. Zeta angle st dev 95 1.9 3.1 1.6 -.7 Inside e. H-bond energy st dev 54 1.0 .8 .2 .7 Inside f. Overall G-factor 102 .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 18 23.1 18.1 6.5 .8 Inside b. Chi-1 trans st dev 34 26.8 19.0 5.3 1.5 WORSE c. Chi-1 gauche plus st dev 36 20.0 17.5 4.9 .5 Inside d. Chi-1 pooled st dev 88 24.4 18.2 4.8 1.3 WORSE e. Chi-2 trans st dev 22 29.8 20.4 5.0 1.9 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% 86.4 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 20.8 3 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 1.05 3 Residue-by-residue listing for analyzed_16 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.62 Chi1-chi2 distribution -1.43 Chi1 only -.37 Chi3 & chi4 .17 Omega .71 ------ -.27 ===== Main-chain covalent forces:- Main-chain bond lengths .65 Main-chain bond angles .21 ------ .40 ===== OVERALL AVERAGE .00 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.