Residue-by-residue listing for analyzed_18 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 ASP 1 - .0 - - - - - - - - - 180.1 - 35.5 - **** **** 2 PRO 2 - - - - - -75.0 - - - - - 180.0 - 35.9 - 3 ASN 3 A - 234.8 - - - - - - - - 180.0 - 35.5 1 *** * *** 4 ALA 4 l - - - - - - - - - - 180.0 - 33.6 - 5 GLU 5 A - 212.8 - - - - - - - - 180.0 - 33.3 1 +* * +* 6 PHE 6 S b 53.0 - - - - - - - - - 180.0 - 37.4 - * * 7 ASP 7 B - 239.2 - - - - - - - - 180.0 -.6 35.6 - *** +* *** 8 PRO 8 S - - - - - -75.0 - - - - - 180.0 - 35.9 1 * * 9 ASP 9 S A - 179.8 - - - - - - - - 180.0 - 35.5 - 10 LEU 10 g B - - -109.7 - - - - - - - 180.0 - 32.0 - +** +** 11 PRO 11 G - - - - - -75.0 - - - - - 180.1 - 35.9 - 12 GLY 12 G - - - - - - - - - - - 180.0 - - - 13 GLY 13 G - - - - - - - - - - - 179.9 -.9 - 1 * * * 14 GLY 14 G - - - - - - - - - - - 180.0 -3.0 - - * * 15 LEU 15 g a 24.0 - - - - - - - - - 180.0 -2.1 32.0 - +** +** 16 HIS 16 t b - - -46.3 - - - - - - - 180.0 -1.8 32.4 - * * Residue-by-residue listing for analyzed_18 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 ----------------------------------------------------------------------------------------------------------------------------------- 17 ARG 17 B 38.9 - - - - - - - - - 180.0 -3.1 34.5 - +* * +* 18 CYS 18 B B - 175.3 - - - - - - - - 180.0 -1.9 32.7 - 19 LEU 19 T A - 215.6 - - - - - - - - 180.1 -.7 32.0 - +* +* +* 20 ALA 20 T A - - - - - - - - - - 180.0 - 33.7 - 21 CYS 21 T A - - -78.6 - - - - - - - 180.0 - 32.7 1 * * 22 ALA 22 T l - - - - - - - - - - 180.1 - 33.7 - 23 ARG 23 B B - - -78.8 - - - - - - - 180.0 -2.1 34.5 - 24 TYR 24 B - - -92.0 - - - - - - - 180.0 - 38.1 - +* * +* 25 PHE 25 B - - -69.7 - - - - - - - 180.0 - 37.4 - 26 ILE 26 S A 51.4 - - 163.8 - - - - - - 180.0 - 32.0 - 27 ASP 27 h B - - -95.5 - - - - - - - 180.0 - 35.5 - +* +* 28 SER 28 H A - 127.7 - - - -79.9 -33.8 - - - 180.0 - 33.8 - *** * *** 29 THR 29 H A - - -98.6 - - -59.1 -39.3 - - - 180.0 - 33.7 - ** ** 30 ASN 30 H A - - -104.0 - - -73.5 -43.2 - - - 180.0 - 35.5 - ** ** 31 LEU 31 H A - 159.4 - - - -61.2 -51.8 - - - 180.0 -1.5 32.0 - * * * 32 LYS 32 H A - - -117.7 204.9 - -56.3 -33.8 - - - 180.0 -4.1 32.0 - *** * +** *** 33 THR 33 H A - - -114.6 - - -70.9 -31.8 - - - 180.0 -1.2 33.8 - *** * *** 34 HIS 34 H A - 147.1 - - - -61.5 -30.1 - - - 180.0 -1.6 32.4 - ** ** 35 PHE 35 h A - - -61.4 - - - - - - - 180.0 -1.1 37.4 - * * 36 ARG 36 T A - - -86.6 - - - - - - - 180.0 -2.0 34.6 1 * * * 37 SER 37 h b - 215.6 - - - - - - - - 180.0 -1.2 33.9 - +* * +* 38 LYS 38 H A 67.8 - - - - -54.7 -26.7 - - - 180.0 - 32.1 - * * 39 ASP 39 H A - 229.6 - - - -70.6 -42.3 - - - 180.0 - 35.5 - +** +** 40 HIS 40 H A - 183.8 - - - -59.2 -57.1 - - - 180.0 -.6 32.4 - +* +* +* 41 LYS 41 H A - - -65.1 188.3 - -54.5 -29.9 - - - 180.0 -2.1 32.0 - 42 LYS 42 H A - 170.7 - - - -75.2 -49.8 - - - 180.0 -1.1 32.0 - * * 43 ARG 43 H A - 227.3 - - - -56.9 -27.3 - - - 180.0 -3.8 34.5 - +** * ** +** 44 LEU 44 H A - - -99.0 - - -69.7 -49.3 - - - 180.0 -2.1 32.0 - ** ** 45 LYS 45 H A - - -115.9 203.5 - -62.5 -46.5 - - - 180.0 -1.4 32.0 - *** * *** 46 GLN 46 H A - - -79.2 - - -60.3 -22.2 - - - 180.0 -3.1 33.3 - +* * +* 47 LEU 47 H A - - -116.8 132.9 - -76.6 -29.8 - - - 180.0 -.7 32.0 - *** ** +* *** 48 SER 48 h a - 224.9 - - - - - - - - 180.0 -1.1 33.8 - ** * ** Residue-by-residue listing for analyzed_18 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 ----------------------------------------------------------------------------------------------------------------------------------- 49 VAL 49 T a - 174.0 - - - - - - - - 180.0 -.8 32.9 - +* +* 50 GLU 50 t B - - -70.1 129.1 - - - - - - 180.0 -1.2 33.3 - +** * +** 51 PRO 51 - - - - - -75.0 - - - - - 180.0 - 35.9 - 52 TYR 52 B - - -108.8 - - - - - - - 180.0 - 38.0 - +** * +** 53 SER 53 b 81.7 - - - - - - - - - 180.0 - 33.8 - * * 54 GLN 54 t b 42.4 - - - - - - - - - 180.0 - 33.3 1 * * * 55 GLU 55 T ~l - 202.8 - 225.9 - - - - - - 180.0 -2.2 33.3 - ** * +** +** 56 GLU 56 T l - 218.3 - 209.2 - - - - - - 180.0 - 33.4 - ** +* ** 57 ALA 57 t b - - - - - - - - - - 180.0 -1.5 33.6 - 58 GLU 58 a - - -91.1 201.0 - - - - - - 180.0 -.7 33.3 - +* * +* +* 59 ARG 59 B - 209.8 - 190.0 - - - - - - 180.0 - 34.5 - +* +* 60 ALA 60 a - - - - - - - - - - 180.0 - 33.6 - 61 ALA 61 l - - - - - - - - - - 180.0 - 33.7 - 62 GLY 62 - - - - - - - - - - - 180.0 - - - 63 MET 63 B - 224.1 - 152.2 - - - - - - 180.0 - 35.3 - ** * ** 64 GLY 64 - - - - - - - - - - - 180.0 - - - 65 SER 65 b - - -79.2 - - - - - - - 180.0 - 33.8 - 66 TYR 66 B 48.4 - - - - - - - - - 180.0 - 38.1 1 * * * 67 VAL 67 - 96.0 - - - - - - - - - - - 32.8 - ** ** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** **** *** *** +** * +* +** * * **** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 50.4 198.6 -90.0 181.9 -75.0 -64.9 -37.9 - - - 180.0 -1.7 34.1 +* +* Standard deviations: 27.5 31.7 20.2 32.5 .0 8.3 10.3 - - - .0 .9 1.7 Numbers of values: 10 20 22 11 4 17 17 0 0 0 66 30 62 8 Residue-by-residue listing for analyzed_18 Page 4 ---------------------------------------- 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_18 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 ASP 1 - 1.230 1.530 1.530 1.452 - 115.03 120.45 107.97 109.35 111.14 124.52 * * 2 PRO 2 1.360 1.231 1.530 1.520 1.452 121.01 115.01 120.51 112.98 110.98 105.01 124.48 * * +* +* +* +* 3 ASN 3 1.325 1.231 1.529 1.529 1.453 121.02 115.07 120.47 108.03 109.27 111.13 124.46 * * 4 ALA 4 1.325 1.231 1.529 1.530 1.453 121.04 115.03 120.48 112.45 109.30 109.50 124.49 * * 5 GLU 5 1.325 1.230 1.531 1.530 1.453 121.00 114.95 120.52 110.99 110.30 111.01 124.53 6 PHE 6 1.326 1.230 1.530 1.530 1.453 120.94 114.99 120.53 108.95 110.99 106.96 124.48 ** ** 7 ASP 7 1.325 1.230 1.531 1.531 1.453 120.99 114.99 120.46 107.96 109.32 111.09 124.55 * * 8 PRO 8 1.360 1.230 1.530 1.520 1.452 120.99 114.98 120.52 112.99 111.01 105.04 124.50 * * +* +* +* +* 9 ASP 9 1.325 1.230 1.531 1.530 1.453 121.00 114.96 120.48 107.97 109.31 111.10 124.56 * * 10 LEU 10 1.325 1.230 1.529 1.530 1.453 120.97 115.05 120.49 113.74 109.32 110.46 124.47 +* +* 11 PRO 11 1.359 1.230 1.530 1.520 1.453 121.03 114.96 120.53 113.00 111.00 104.99 124.51 * * +* +* +* +* 12 GLY 12 1.326 1.230 1.529 - 1.453 120.97 114.99 120.53 - 111.04 - 124.48 Residue-by-residue listing for analyzed_18 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 ----------------------------------------------------------------------------------------------------------------------------------- 13 GLY 13 1.325 1.230 1.530 - 1.453 121.03 115.01 120.51 - 110.98 - 124.48 14 GLY 14 1.325 1.229 1.531 - 1.453 120.99 115.00 120.52 - 110.98 - 124.48 15 LEU 15 1.326 1.230 1.530 1.530 1.452 120.99 115.00 120.46 113.72 109.28 110.49 124.54 +* +* 16 HIS 16 1.325 1.230 1.530 1.530 1.453 120.97 115.01 120.52 112.80 109.63 110.75 124.46 * * 17 ARG 17 1.325 1.230 1.530 1.530 1.453 121.03 114.95 120.49 109.21 110.28 111.08 124.56 18 CYS 18 1.325 1.230 1.531 1.530 1.453 120.97 114.99 120.51 111.87 108.28 111.72 124.50 * * 19 LEU 19 1.326 1.230 1.531 1.530 1.453 120.97 115.00 120.45 113.72 109.27 110.48 124.56 +* +* 20 ALA 20 1.325 1.230 1.530 1.530 1.453 120.98 115.02 120.47 112.40 109.27 109.47 124.51 * * 21 CYS 21 1.325 1.230 1.530 1.530 1.453 121.00 114.98 120.50 111.90 108.32 111.69 124.52 * * 22 ALA 22 1.325 1.230 1.530 1.531 1.453 121.00 114.97 120.52 112.36 109.33 109.52 124.51 * * 23 ARG 23 1.325 1.230 1.530 1.529 1.454 120.98 114.94 120.57 109.21 110.23 111.12 124.49 24 TYR 24 1.326 1.230 1.530 1.530 1.453 120.97 115.01 120.51 108.98 110.98 106.01 124.48 +** +** 25 PHE 25 1.325 1.230 1.530 1.530 1.454 120.99 114.97 120.53 109.00 110.96 106.99 124.50 ** ** 26 ILE 26 1.325 1.230 1.531 1.530 1.453 121.00 115.01 120.47 113.70 109.29 110.51 124.52 ** ** 27 ASP 27 1.324 1.230 1.530 1.530 1.453 121.00 114.97 120.53 107.99 109.28 111.13 124.50 * * 28 SER 28 1.325 1.230 1.531 1.530 1.454 120.99 115.02 120.47 110.27 109.97 111.11 124.51 29 THR 29 1.325 1.230 1.529 1.531 1.452 121.01 114.99 120.52 113.39 110.44 108.01 124.49 +* ** ** 30 ASN 30 1.325 1.230 1.531 1.530 1.453 121.01 114.97 120.49 107.99 109.27 111.12 124.54 * * 31 LEU 31 1.325 1.230 1.530 1.529 1.453 121.00 115.00 120.49 113.69 109.29 110.53 124.51 +* +* 32 LYS 32 1.324 1.230 1.530 1.530 1.453 121.03 115.00 120.52 113.72 109.28 110.54 124.47 +* +* 33 THR 33 1.325 1.231 1.530 1.530 1.453 121.02 115.06 120.48 113.40 110.38 108.00 124.47 +* ** ** 34 HIS 34 1.324 1.230 1.529 1.530 1.453 121.05 115.01 120.53 112.80 109.60 110.83 124.45 * * 35 PHE 35 1.326 1.230 1.530 1.530 1.453 121.04 115.00 120.50 108.99 110.98 107.01 124.50 ** ** 36 ARG 36 1.324 1.230 1.530 1.530 1.453 121.00 115.00 120.48 109.17 110.29 111.09 124.53 37 SER 37 1.325 1.230 1.531 1.530 1.453 120.98 114.99 120.49 110.27 109.99 111.09 124.53 38 LYS 38 1.325 1.231 1.530 1.531 1.453 120.97 115.03 120.48 113.70 109.32 110.47 124.49 +* +* 39 ASP 39 1.325 1.230 1.531 1.529 1.452 121.04 114.95 120.48 107.98 109.32 111.14 124.57 * * 40 HIS 40 1.324 1.230 1.530 1.530 1.454 120.98 115.01 120.45 112.82 109.57 110.80 124.54 * * 41 LYS 41 1.324 1.230 1.530 1.529 1.453 121.02 115.02 120.53 113.71 109.28 110.52 124.45 +* +* 42 LYS 42 1.325 1.230 1.530 1.530 1.452 121.04 114.99 120.52 113.70 109.33 110.51 124.49 +* +* 43 ARG 43 1.325 1.230 1.529 1.530 1.453 121.02 115.04 120.49 109.21 110.28 111.11 124.47 Residue-by-residue listing for analyzed_18 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 ----------------------------------------------------------------------------------------------------------------------------------- 44 LEU 44 1.325 1.230 1.530 1.530 1.452 121.05 115.00 120.53 113.71 109.29 110.51 124.47 +* +* 45 LYS 45 1.325 1.231 1.530 1.530 1.453 121.02 115.00 120.49 113.70 109.27 110.53 124.50 +* +* 46 GLN 46 1.325 1.230 1.530 1.530 1.453 120.99 114.94 120.53 111.02 110.33 111.02 124.52 47 LEU 47 1.326 1.230 1.529 1.530 1.453 120.97 115.01 120.53 113.76 109.30 110.48 124.46 +* +* 48 SER 48 1.325 1.230 1.530 1.530 1.453 121.02 115.04 120.46 110.33 110.00 111.06 124.49 49 VAL 49 1.325 1.230 1.530 1.530 1.452 121.03 114.96 120.55 113.02 109.32 110.01 124.49 +* +* 50 GLU 50 1.325 1.230 1.529 1.530 1.453 121.01 115.01 120.52 111.00 110.32 111.00 124.47 51 PRO 51 1.360 1.230 1.530 1.520 1.453 121.01 114.99 120.52 113.01 111.01 104.99 124.49 * * +* +* +* +* 52 TYR 52 1.325 1.230 1.530 1.530 1.453 121.01 114.99 120.52 109.00 110.99 106.01 124.49 +** +** 53 SER 53 1.326 1.230 1.530 1.530 1.452 120.98 115.01 120.52 110.27 110.01 111.11 124.47 54 GLN 54 1.325 1.231 1.531 1.529 1.453 121.00 115.00 120.48 110.99 110.30 111.01 124.52 55 GLU 55 1.325 1.230 1.530 1.530 1.453 120.98 114.98 120.48 111.03 110.31 110.97 124.54 56 GLU 56 1.324 1.230 1.529 1.530 1.453 120.99 114.97 120.55 110.99 110.32 110.97 124.48 57 ALA 57 1.325 1.230 1.531 1.529 1.454 121.00 114.99 120.45 112.41 109.26 109.52 124.56 * * 58 GLU 58 1.325 1.229 1.531 1.530 1.453 120.99 114.94 120.53 111.01 110.29 111.04 124.53 59 ARG 59 1.325 1.230 1.530 1.530 1.454 120.98 115.02 120.48 109.22 110.29 111.08 124.50 60 ALA 60 1.325 1.229 1.530 1.529 1.452 121.04 114.95 120.57 112.45 109.30 109.54 124.48 * * 61 ALA 61 1.325 1.230 1.530 1.530 1.453 121.02 114.98 120.49 112.39 109.31 109.49 124.52 * * 62 GLY 62 1.325 1.231 1.530 - 1.452 121.01 115.01 120.50 - 111.02 - 124.49 63 MET 63 1.325 1.231 1.530 1.531 1.453 120.99 115.02 120.50 109.47 111.00 109.50 124.47 64 GLY 64 1.325 1.230 1.530 - 1.453 121.02 114.99 120.51 - 110.99 - 124.49 65 SER 65 1.325 1.230 1.530 1.529 1.454 120.98 115.01 120.51 110.33 109.97 111.11 124.48 66 TYR 66 1.325 1.231 1.530 1.530 1.453 120.97 115.01 120.46 108.95 111.02 105.98 124.52 +** +** 67 VAL 67 1.324 - 1.530 1.529 1.454 120.97 - - 113.07 109.29 109.99 - +* +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: * * ** * +** +* +** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for analyzed_18 Page 8 ---------------------------------------- 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 62 1.324 1.326 1.325 .000 C-N (Pro) 1.341 .016 4 1.359 1.360 1.360 .000 * * * C-O C-O 1.231 .020 66 1.229 1.231 1.230 .000 CA-C CH1E-C (except Gly) 1.525 .021 62 1.529 1.531 1.530 .000 CH2G*-C (Gly) 1.516 .018 5 1.529 1.531 1.530 .000 CA-CB CH1E-CH3E (Ala) 1.521 .033 6 1.529 1.531 1.530 .001 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 5 1.529 1.531 1.530 .001 CH1E-CH2E (the rest) 1.530 .020 51 1.520 1.531 1.529 .003 N-CA NH1-CH1E (except Gly,Pro)1.458 .019 58 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 4 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 57 114.94 115.07 115.00 .03 CH2G*-C-NH1 (Gly) 116.4 2.1 5 114.99 115.01 115.00 .01 CH1E-C-N (Pro) 116.9 1.5 4 114.96 115.01 114.99 .02 * * * O-C-N O-C-NH1 (except Pro) 123.0 1.6 62 124.45 124.57 124.50 .03 O-C-N (Pro) 122.0 1.4 4 124.48 124.51 124.50 .01 +* +* +* C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 57 120.94 121.05 121.00 .02 C-NH1-CH2G* (Gly) 120.6 1.7 5 120.97 121.03 121.01 .02 C-N-CH1E (Pro) 122.6 5.0 4 120.99 121.03 121.01 .02 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 61 120.45 120.57 120.50 .03 CH2G*-C-O (Gly) 120.8 2.1 5 120.50 120.53 120.52 .01 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 6 112.36 112.45 112.41 .03 * * * CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 5 113.02 113.70 113.32 .25 +* ** +* CH2E-CH1E-C (the rest) 110.1 1.9 51 107.96 113.76 110.96 2.06 * +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 58 108.28 111.02 109.79 .66 * NH1-CH2G*-C (Gly) 112.5 2.9 5 110.98 111.04 111.00 .02 N-CH1E-C (Pro) 111.8 2.5 4 110.98 111.01 111.00 .01 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 6 109.47 109.54 109.51 .02 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 5 108.00 110.51 109.30 1.07 ** * N-CH1E-CH2E (Pro) 103.0 1.1 4 104.99 105.04 105.01 .02 +* +* +* Residue-by-residue listing for analyzed_18 Page 9 ---------------------------------------- ------------------------------------------------------------------------------------------------------------- (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 47 105.98 111.72 110.33 1.52 +** ------------------------------------------------------------------------------------------------------------- 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_18 Page 10 ---------------------------------------- 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. 3 ASN O --> 4 ALA C Main-Main 2.6 2. 5 GLU O --> 6 PHE O Main-Main 2.6 3. 8 PRO O --> 10 LEU O Main-Main 2.6 4. 13 GLY O --> 15 LEU CD2 Main-Side 2.6 5. 21 CYS O --> 22 ALA C Main-Main 2.6 6. 36 ARG O --> 37 SER C Main-Main 2.6 7. 54 GLN O --> 55 GLU C Main-Main 2.6 8. 66 TYR O --> 67 VAL C Main-Main 2.6 Residue-by-residue listing for analyzed_18 Page 11 ---------------------------------------- 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] 39 69.6% Residues in additional allowed regions [a,b,l,p] 16 28.6% Residues in generously allowed regions [~a,~b,~l,~p] 1 1.8% Residues in disallowed regions [XX] 0 .0% ---- ------ Number of non-glycine and non-proline residues 56 100.0% Number of end-residues (excl. Gly and Pro) 2 Number of glycine residues 5 Number of proline residues 4 ---- Total number of residues 67 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 56 69.6 83.8 10.0 -1.4 WORSE b. Omega angle st dev 66 .0 6.0 3.0 -2.0 BETTER c. Bad contacts / 100 residues 8 11.9 4.2 10.0 .8 Inside d. Zeta angle st dev 62 1.7 3.1 1.6 -.9 Inside e. H-bond energy st dev 30 .9 .8 .2 .6 Inside f. Overall G-factor 67 -.1 -.4 .3 1.1 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 10 27.5 18.1 6.5 1.4 WORSE b. Chi-1 trans st dev 20 31.7 19.0 5.3 2.4 WORSE c. Chi-1 gauche plus st dev 22 20.2 17.5 4.9 .5 Inside d. Chi-1 pooled st dev 52 32.7 18.2 4.8 3.0 WORSE e. Chi-2 trans st dev 11 32.5 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% 69.6 2 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 31.2 4 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .99 3 Residue-by-residue listing for analyzed_18 Page 12 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.92 Chi1-chi2 distribution -1.76 Chi1 only -.47 Chi3 & chi4 .12 Omega .73 ------ -.41 ===== Main-chain covalent forces:- Main-chain bond lengths .65 Main-chain bond angles .26 ------ .42 ===== OVERALL AVERAGE -.07 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.