Residue-by-residue listing for refined_20 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 - - 181.5 - 183.1 - - - - - - 178.9 - 35.1 - 2 ALA 2 b - - - - - - - - - - 181.7 - 34.1 - 3 ASP 3 B - - -75.2 - - - - - - - 178.4 - 32.8 - 4 THR 4 ~a - - -52.5 - - - - - - - 179.9 - 34.8 - ** ** 5 GLY 5 S - - - - - - - - - - - 175.7 - - - 6 GLU 6 S B - 182.0 - - - - - - - - 180.8 - 33.0 - 7 VAL 7 E B - - -66.5 - - - - - - - 176.5 -1.1 33.2 - * * 8 GLN 8 E B 52.3 - - 191.3 - - - - - - 185.3 - 33.5 - 9 PHE 9 E B - 181.9 - - - - - - - - 181.9 -1.7 35.0 - 10 MET 10 E B 63.2 - - 179.8 - - - - - - 182.6 - 35.1 - 11 LYS 11 E B 58.8 - - 199.3 - - - - - - 178.6 -1.0 34.8 - * * * 12 PRO 12 E - - - - - -75.8 - - - - - 178.7 - 38.5 - * * 13 PHE 13 e B - - -75.5 - - - - - - - 174.5 -.6 33.5 - +* +* 14 ILE 14 h B - - -57.2 177.2 - - - - - - 186.5 - 35.4 - * * 15 SER 15 H A - 187.2 - - - -56.9 -31.8 - - - 180.0 -.5 34.1 - ** ** 16 GLU 16 H A - 182.8 - 182.5 - -60.8 -44.2 - - - 180.7 - 34.6 - 17 LYS 17 H A - 179.0 - 180.6 - -89.0 -40.1 - - - 183.0 -.9 33.2 - +* +* +* 18 SER 18 H A - - -55.5 - - -75.2 4.6 - - - 171.6 -3.5 32.5 - +*** * ** +*** Residue-by-residue listing for refined_20 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 h A - 184.3 - - - - - - - - 180.5 -.5 34.5 - ** ** 20 LYS 20 T a 57.5 - - 180.0 - - - - - - 183.1 -2.1 33.8 - 21 SER 21 t B 51.6 - - - - - - - - - 181.2 -3.2 33.8 - * * 22 LEU 22 E B - 195.7 - 179.9 - - - - - - 177.1 -2.8 36.6 - * * 23 GLU 23 E B 57.0 - - 169.7 - - - - - - 177.8 -.6 32.7 - +* +* 24 ILE 24 e B - - -60.6 - - - - - - - 179.7 -1.7 35.1 - 25 PRO 25 h - - - - - -65.5 - - - - - 182.1 - 38.7 - * * 26 LEU 26 H A - - -71.1 - - -65.7 -22.5 - - - 177.4 - 30.2 - * * * 27 GLY 27 H - - - - - - -62.0 -21.7 - - - 175.9 - - - +* +* 28 PHE 28 H A - 173.1 - - - -76.4 -51.7 - - - 182.7 -1.7 36.6 - * * 29 ASN 29 H A - 177.6 - - - -68.2 -35.8 - - - 179.0 -1.0 34.2 - * * 30 GLU 30 h A - 190.6 - - - - - - - - 180.6 -3.3 35.6 - +* +* 31 TYR 31 T A - 180.8 - - - - - - - - 176.8 - 33.7 - 32 PHE 32 t b 65.4 - - - - - - - - - 168.7 -1.7 32.9 - +* +* 33 PRO 33 - - - - - -85.0 - - - - - 181.1 - 38.7 - +* * +* 34 ALA 34 B - - - - - - - - - - 175.3 - 35.1 - 35 PRO 35 - - - - - -61.4 - - - - - 187.4 - 38.7 - * * * 36 PHE 36 B 54.4 - - - - - - - - - 177.3 - 31.0 - 37 PRO 37 - - - - - -78.7 - - - - - 180.2 - 39.9 - * +* +* 38 ILE 38 e A - - -60.9 - - - - - - - 175.6 - 31.3 - 39 THR 39 E B 55.0 - - - - - - - - - 178.4 - 33.0 - 40 VAL 40 E B - 178.2 - - - - - - - - 181.9 -3.0 35.7 - * * 41 ASP 41 E B - 195.5 - - - - - - - - 181.9 -2.8 33.5 - * * 42 LEU 42 E B - - -57.2 178.8 - - - - - - 181.6 -3.4 35.9 - +* +* 43 LEU 43 E B - - -68.7 - - - - - - - 179.0 -2.2 32.5 - 44 ASP 44 e B - 168.1 - - - - - - - - 184.4 -2.3 35.2 - 45 TYR 45 S A - - -43.6 - - - - - - - 187.7 - 36.6 - +* * +* 46 SER 46 S A - - -57.1 - - - - - - - 182.8 - 33.9 - 47 GLY 47 S - - - - - - - - - - - 180.6 - - - 48 ARG 48 e B - - -79.3 - - - - - - - 174.1 - 32.3 - * * 49 SER 49 E B 49.2 - - - - - - - - - 182.6 - 35.0 - 50 TRP 50 E B - - -58.0 - - - - - - - 176.4 -3.1 35.0 - * * 51 THR 51 E B - - -55.5 - - - - - - - 181.2 - 34.6 - 52 VAL 52 E B 59.9 - - - - - - - - - 178.7 -3.4 34.0 - +* +* 53 ARG 53 E B - 183.8 - 176.9 - - - - - - 179.1 - 34.6 - Residue-by-residue listing for refined_20 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 MET 54 E B - 178.9 - 177.4 - - - - - - 181.3 -.9 34.3 - * * 55 LYS 55 E B - 182.4 - 180.7 - - - - - - 173.3 -2.2 35.2 - * * 56 LYS 56 E B - 177.3 - 167.0 - - - - - - 181.2 - 31.9 - 57 ARG 57 e b - 193.0 - - - - - - - - 186.9 -1.0 34.3 - * * * 58 GLY 58 S - - - - - - - - - - - 181.2 - - - 59 GLU 59 S A - 198.6 - - - - - - - - 180.4 - 33.5 - 60 LYS 60 e B - - -57.5 179.0 - - - - - - 178.3 - 36.4 - 61 VAL 61 E B - - -63.5 - - - - - - - 181.8 - 32.3 - 62 PHE 62 E B - - -61.7 - - - - - - - 171.9 -2.1 35.5 - * * 63 LEU 63 E B - - -67.1 - - - - - - - 186.7 -2.4 32.4 - * * 64 THR 64 e b 55.1 - - - - - - - - - 184.9 -1.2 34.7 - * * 65 VAL 65 T B - 182.6 - - - - - - - - 190.0 - 33.9 - +* +* 66 GLY 66 h - - - - - - - - - - - 174.8 - - - 67 TRP 67 H A - 170.5 - - - -66.2 -25.5 - - - 181.6 -2.5 34.3 - * * 68 GLU 68 H A - 183.6 - 187.2 - -59.6 -36.9 - - - 180.2 - 34.2 - 69 ASN 69 H A - - -61.6 - - -57.5 -39.5 - - - 182.1 -.7 34.9 - +* +* 70 PHE 70 H A - 184.6 - - - -74.1 -50.8 - - - 185.3 -.6 35.8 - * +* +* 71 VAL 71 H A 73.8 - - - - -62.5 -47.2 - - - 179.5 -2.6 32.3 - 72 LYS 72 H A 65.3 - - 185.7 - -72.4 -33.6 - - - 181.6 -3.2 29.9 - +* * +* 73 ASP 73 H A - 178.0 - - - -78.1 -40.4 - - - 180.4 -1.5 30.3 - * * * 74 ASN 74 H A - 185.7 - - - -88.2 -19.9 - - - 181.4 -3.2 33.6 - +* +* +* +* 75 ASN 75 h ~l - 183.1 - - - - - - - - 180.6 -1.3 31.7 - ** ** 76 LEU 76 t B 59.2 - - - - - - - - - 178.9 -.8 30.7 - +* +* 77 GLU 77 t B 54.5 - - - - - - - - - 179.7 - 32.7 - 78 ASP 78 T B 58.8 - - - - - - - - - 183.3 - 33.6 - 79 GLY 79 T - - - - - - - - - - - 179.1 - - - 80 LYS 80 e B - - -62.4 172.1 - - - - - - 185.2 -.7 35.1 - +* +* 81 TYR 81 E B - - -70.0 - - - - - - - 181.2 -.7 33.2 - +* +* 82 LEU 82 E B 42.6 - - 165.0 - - - - - - 179.3 -.8 30.2 - * +* * +* 83 GLN 83 E B - - -60.8 184.8 - - - - - - 177.1 -3.4 35.9 - +* +* 84 PHE 84 E B - - -66.3 - - - - - - - 180.9 -2.1 34.0 - 85 ILE 85 E B - - -55.7 177.9 - - - - - - 184.0 -3.3 35.8 - +* +* 86 TYR 86 E B - - -45.6 - - - - - - - 180.9 -3.1 36.3 - * * * 87 ASP 87 e A - 184.4 - - - - - - - - 186.3 -.8 34.0 - * +* +* 88 ARG 88 S l - - -67.1 - - - - - - - 183.2 - 32.1 - Residue-by-residue listing for refined_20 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 ----------------------------------------------------------------------------------------------------------------------------------- 89 ASP 89 S b - 190.3 - - - - - - - - 180.0 - 35.9 - 90 ARG 90 e A - - -64.3 - - - - - - - 180.2 - 34.1 - 91 THR 91 E B - - -53.5 - - - - - - - 181.8 - 36.7 - 92 PHE 92 E B - - -58.2 - - - - - - - 177.8 -2.7 33.5 - 93 TYR 93 E B - - -61.3 - - - - - - - 185.3 -1.5 33.5 - 94 VAL 94 E B - 184.1 - - - - - - - - 174.8 -1.2 34.5 - * * 95 ILE 95 E B - - -57.7 - - - - - - - 186.4 -3.3 35.3 - * +* +* 96 ILE 96 E B - 177.6 - 179.1 - - - - - - 172.8 -.6 33.7 - * +* +* 97 TYR 97 E B - - -55.7 - - - - - - - 182.7 -3.5 35.9 - +* +* 98 GLY 98 S - - - - - - - - - - - 176.4 - - - 99 HIS 99 B - 186.1 - - - - - - - - 188.8 - 33.6 - +* +* 100 ASN 100 B - - -65.7 - - - - - - - 174.8 -1.1 33.4 - * * 101 MET 101 A 56.7 - - 184.3 - - - - - - 177.9 - 34.2 - 102 CYS 102 - - - -59.7 - - - - - - - - - 34.5 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * +* * +* +* +*** +* ** +* +*** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 57.4 183.1 -61.4 180.0 -73.3 -69.5 -33.6 - - - 180.3 -1.9 34.2 Standard deviations: 6.8 6.8 7.6 7.3 9.7 10.1 14.2 - - - 3.9 1.0 1.9 Numbers of values: 19 33 36 24 5 16 16 0 0 0 101 54 95 0 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_20 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 - 1.233 1.522 1.537 1.467 - 116.83 120.27 109.65 109.60 110.05 122.89 2 ALA 2 1.321 1.235 1.524 1.523 1.449 121.81 116.22 121.03 110.39 110.58 110.38 122.72 3 ASP 3 1.317 1.230 1.502 1.544 1.462 121.93 115.20 121.39 109.54 112.28 112.70 123.40 * * * 4 THR 4 1.310 1.225 1.531 1.564 1.450 123.36 114.94 121.69 109.12 108.23 111.79 123.37 * * * 5 GLY 5 1.312 1.242 1.494 - 1.439 122.32 117.28 119.27 - 108.99 - 123.44 * * * * * 6 GLU 6 1.314 1.254 1.505 1.561 1.445 121.20 115.24 121.20 113.06 107.32 111.03 123.43 * * +* +* * +* 7 VAL 7 1.307 1.237 1.500 1.562 1.425 122.20 115.02 121.43 109.73 110.75 112.96 123.53 +* * +* +* 8 GLN 8 1.286 1.235 1.503 1.518 1.399 122.99 116.82 120.28 113.48 108.35 109.25 122.90 *** * *** +* * *** 9 PHE 9 1.296 1.243 1.521 1.549 1.454 120.84 116.06 120.25 111.64 110.52 108.16 123.67 ** * ** 10 MET 10 1.328 1.221 1.500 1.544 1.459 122.76 116.63 120.23 108.88 108.76 111.38 123.13 * * 11 LYS 11 1.301 1.236 1.535 1.539 1.439 121.36 118.38 119.53 112.53 109.65 107.84 122.01 ** * * * +* ** 12 PRO 12 1.351 1.248 1.528 1.545 1.464 122.85 115.68 121.16 110.01 112.33 104.13 123.15 * * Residue-by-residue listing for refined_20 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 PHE 13 1.310 1.225 1.496 1.516 1.438 122.66 115.45 120.97 109.93 112.68 111.15 123.56 * * * * 14 ILE 14 1.306 1.225 1.506 1.551 1.424 122.65 117.15 119.47 109.43 105.11 111.55 123.38 +* +* ** ** 15 SER 15 1.319 1.221 1.537 1.539 1.465 122.66 116.14 120.57 110.45 111.46 110.09 123.26 16 GLU 16 1.323 1.234 1.538 1.528 1.450 122.71 117.19 120.64 110.25 110.88 109.72 122.14 17 LYS 17 1.329 1.239 1.512 1.544 1.449 120.05 115.75 121.05 110.54 109.74 112.08 123.11 18 SER 18 1.322 1.205 1.527 1.524 1.444 122.41 117.02 120.52 112.01 112.40 110.36 122.46 * * * 19 SER 19 1.317 1.240 1.548 1.546 1.443 121.03 115.82 121.44 110.88 108.48 110.24 122.74 * * 20 LYS 20 1.338 1.227 1.535 1.530 1.446 121.98 117.08 120.31 110.47 112.57 110.19 122.60 21 SER 21 1.320 1.232 1.529 1.528 1.451 121.09 115.69 121.36 111.04 112.64 109.58 122.94 22 LEU 22 1.295 1.239 1.536 1.551 1.444 122.73 117.05 119.96 110.20 107.91 108.02 122.98 ** * * * ** 23 GLU 23 1.328 1.241 1.522 1.550 1.457 121.15 116.36 120.98 110.16 110.60 112.81 122.62 * * * 24 ILE 24 1.304 1.234 1.531 1.541 1.434 121.57 118.40 119.84 109.50 109.22 110.56 121.76 +* * * +* 25 PRO 25 1.353 1.240 1.529 1.537 1.461 122.27 116.62 120.65 110.21 111.37 103.84 122.73 26 LEU 26 1.321 1.213 1.516 1.546 1.459 121.48 116.98 120.02 111.54 112.65 113.95 122.98 ** ** 27 GLY 27 1.334 1.221 1.524 - 1.464 121.38 115.78 121.12 - 111.95 - 123.09 28 PHE 28 1.317 1.220 1.526 1.540 1.454 123.25 115.57 121.17 110.31 108.79 107.47 123.18 +* +* 29 ASN 29 1.318 1.230 1.525 1.530 1.463 122.52 115.89 121.18 110.48 111.45 109.87 122.94 30 GLU 30 1.315 1.236 1.529 1.533 1.451 122.51 115.64 121.43 109.44 109.11 109.69 122.93 31 TYR 31 1.316 1.234 1.527 1.539 1.434 121.87 116.84 119.80 112.28 110.40 109.47 123.33 * * * 32 PHE 32 1.346 1.231 1.540 1.561 1.462 121.78 118.12 120.90 109.77 112.67 112.18 120.91 * +* * +* 33 PRO 33 1.341 1.248 1.521 1.531 1.428 121.62 116.22 121.18 109.62 109.66 104.87 122.59 +** +* +** 34 ALA 34 1.282 1.243 1.503 1.530 1.436 121.72 118.51 118.96 110.48 108.49 109.82 122.48 *** * * * * *** 35 PRO 35 1.354 1.237 1.507 1.530 1.453 121.41 116.60 119.95 110.19 108.20 104.39 123.45 * * * * 36 PHE 36 1.309 1.235 1.521 1.531 1.412 122.21 115.97 121.47 113.08 113.65 111.13 122.52 * ** +* ** 37 PRO 37 1.329 1.231 1.514 1.523 1.448 122.81 116.90 120.45 109.82 110.61 102.55 122.64 * * 38 ILE 38 1.305 1.222 1.512 1.545 1.442 119.82 117.42 120.44 112.03 110.73 112.93 122.12 +* * * +* 39 THR 39 1.304 1.237 1.517 1.555 1.425 118.76 115.06 121.33 110.46 110.74 112.30 123.61 +* +* +* +* 40 VAL 40 1.291 1.232 1.502 1.567 1.434 124.42 117.84 119.63 109.25 106.04 111.27 122.52 +** * * * +* +* +** 41 ASP 41 1.291 1.242 1.510 1.519 1.431 119.57 115.57 120.91 111.61 109.79 110.49 123.51 +** * * +** 42 LEU 42 1.300 1.231 1.505 1.537 1.438 123.18 116.86 120.35 109.27 108.45 109.87 122.78 ** * ** 43 LEU 43 1.298 1.240 1.513 1.549 1.448 120.65 114.05 121.59 110.01 112.33 112.77 124.35 ** * * ** 44 ASP 44 1.311 1.240 1.526 1.536 1.454 124.80 115.63 120.65 110.93 110.18 108.55 123.72 * +* * +* Residue-by-residue listing for refined_20 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 1.314 1.233 1.528 1.538 1.450 123.73 115.78 120.85 107.58 110.75 109.67 123.35 * * * * 46 SER 46 1.326 1.236 1.528 1.533 1.449 122.17 117.24 120.48 110.52 112.58 109.99 122.28 47 GLY 47 1.318 1.235 1.507 - 1.448 118.28 117.43 120.14 - 114.71 - 122.43 * * 48 ARG 48 1.309 1.244 1.515 1.520 1.449 120.81 113.45 122.14 109.22 114.08 112.76 124.40 * * * * * 49 SER 49 1.291 1.235 1.524 1.537 1.414 124.97 117.74 119.87 112.14 106.38 109.00 122.34 +** ** +* * +* +** 50 TRP 50 1.295 1.219 1.513 1.535 1.460 120.58 116.56 120.63 108.14 111.43 111.18 122.81 ** * ** 51 THR 51 1.304 1.234 1.531 1.535 1.431 121.26 115.96 120.71 110.15 109.15 110.61 123.32 +* * +* 52 VAL 52 1.309 1.228 1.529 1.568 1.440 122.77 116.83 120.31 111.05 109.50 110.80 122.83 * * * 53 ARG 53 1.303 1.225 1.515 1.532 1.444 121.74 116.73 120.35 109.92 109.01 110.79 122.91 +* +* 54 MET 54 1.302 1.227 1.516 1.537 1.445 121.90 117.60 120.33 111.65 108.38 109.76 122.01 +* * +* 55 LYS 55 1.308 1.238 1.527 1.532 1.434 119.99 116.16 120.77 110.43 111.52 108.82 123.04 * * * 56 LYS 56 1.326 1.231 1.471 1.520 1.446 121.97 113.19 122.19 110.82 109.10 113.92 124.61 +** +* ** * +** 57 ARG 57 1.242 1.234 1.503 1.558 1.420 123.67 115.21 121.12 112.84 105.03 110.10 123.58 *6.2* * * +* * * ** *6.2* 58 GLY 58 1.288 1.254 1.505 - 1.416 121.16 117.20 120.21 - 108.98 - 122.57 +** * ** * +** 59 GLU 59 1.297 1.222 1.537 1.525 1.434 121.01 115.86 121.67 111.11 109.58 110.97 122.47 ** * ** 60 LYS 60 1.305 1.244 1.513 1.528 1.431 121.85 116.22 120.51 108.39 108.42 109.90 123.25 +* * +* 61 VAL 61 1.310 1.240 1.515 1.567 1.441 122.03 116.20 120.85 110.75 109.89 113.41 122.92 * * * * 62 PHE 62 1.306 1.240 1.504 1.547 1.443 121.56 115.98 120.49 108.24 110.08 111.09 123.50 +* * +* 63 LEU 63 1.305 1.227 1.503 1.551 1.441 121.43 115.68 120.70 110.90 107.20 113.99 123.59 +* * * * ** ** 64 THR 64 1.293 1.249 1.550 1.546 1.435 123.16 116.29 120.60 111.54 111.85 108.31 123.11 +** * * * +* +** 65 VAL 65 1.340 1.228 1.513 1.549 1.456 123.31 115.04 121.54 110.42 109.73 111.24 123.41 66 GLY 66 1.286 1.227 1.481 - 1.414 121.66 114.65 121.69 - 107.97 - 123.62 *** +* ** +* *** 67 TRP 67 1.329 1.243 1.516 1.546 1.441 122.13 115.11 121.46 110.36 109.20 111.00 123.38 68 GLU 68 1.326 1.209 1.528 1.530 1.450 121.36 115.60 120.91 109.63 109.24 111.43 123.43 * * 69 ASN 69 1.322 1.215 1.511 1.537 1.466 123.69 115.17 120.97 109.27 110.92 110.49 123.83 * * 70 PHE 70 1.300 1.237 1.506 1.548 1.434 123.95 115.35 120.89 109.68 108.82 109.72 123.75 ** * * ** 71 VAL 71 1.334 1.214 1.514 1.578 1.445 121.51 116.47 120.58 111.06 110.52 112.91 122.95 * * 72 LYS 72 1.314 1.236 1.522 1.541 1.442 120.65 117.82 120.07 112.50 112.81 113.37 122.11 * * +* +* 73 ASP 73 1.342 1.224 1.517 1.526 1.470 118.59 117.50 120.40 111.12 113.51 113.66 122.07 +* +* +* Residue-by-residue listing for refined_20 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 ----------------------------------------------------------------------------------------------------------------------------------- 74 ASN 74 1.304 1.230 1.526 1.546 1.462 120.22 114.69 121.07 111.12 109.58 110.89 124.20 +* +* 75 ASN 75 1.334 1.234 1.528 1.544 1.478 124.91 116.80 121.06 111.23 112.05 112.43 122.14 * +* * +* 76 LEU 76 1.315 1.238 1.514 1.563 1.443 120.19 114.72 121.59 112.59 112.86 112.46 123.69 +* * * +* 77 GLU 77 1.293 1.238 1.511 1.549 1.424 123.99 115.99 120.36 110.83 109.82 112.74 123.63 +** +* * * +** 78 ASP 78 1.319 1.232 1.519 1.536 1.457 122.72 116.16 120.72 110.56 110.61 111.05 123.10 79 GLY 79 1.309 1.229 1.502 - 1.451 121.14 114.71 121.57 - 110.38 - 123.71 * * 80 LYS 80 1.307 1.234 1.510 1.528 1.438 123.92 117.30 119.94 111.20 107.82 109.12 122.76 +* * * * +* 81 TYR 81 1.308 1.223 1.474 1.538 1.432 121.07 115.68 121.02 110.66 109.85 112.19 123.28 * ** * ** 82 LEU 82 1.274 1.243 1.505 1.565 1.411 121.65 114.65 121.37 113.21 112.02 113.00 123.96 +*** +* ** +* * +*** 83 GLN 83 1.301 1.229 1.483 1.536 1.422 123.43 115.68 120.85 107.22 108.19 112.14 123.46 ** ** +* +* * ** 84 PHE 84 1.274 1.236 1.488 1.537 1.421 121.64 116.15 120.04 111.11 108.06 111.21 123.81 +*** +* +* * +*** 85 ILE 85 1.295 1.240 1.486 1.558 1.434 122.21 116.08 120.42 108.47 106.88 111.70 123.50 ** +* * +* ** 86 TYR 86 1.296 1.231 1.516 1.538 1.421 120.53 116.69 120.60 108.76 108.38 109.84 122.69 ** +* * ** 87 ASP 87 1.314 1.217 1.523 1.553 1.461 120.93 115.22 121.59 111.24 109.64 110.27 123.02 * * * 88 ARG 88 1.335 1.228 1.509 1.564 1.471 122.96 115.41 120.90 109.54 108.62 115.10 123.54 +* +** +** 89 ASP 89 1.312 1.224 1.509 1.562 1.430 123.62 117.23 119.65 110.13 104.78 110.24 123.09 * +* * * ** ** 90 ARG 90 1.280 1.226 1.519 1.553 1.441 123.02 114.75 121.90 110.85 107.96 111.25 123.33 *** * * *** 91 THR 91 1.305 1.237 1.520 1.544 1.426 123.28 117.44 119.88 109.24 107.21 109.10 122.65 +* +* * * +* 92 PHE 92 1.316 1.239 1.503 1.542 1.447 120.55 115.30 121.38 109.19 110.89 112.68 123.31 * * * 93 TYR 93 1.295 1.224 1.510 1.535 1.442 121.77 117.06 120.14 111.88 108.32 110.72 122.77 ** * ** 94 VAL 94 1.304 1.229 1.534 1.553 1.453 121.03 115.93 121.09 109.03 112.28 110.98 122.97 +* +* 95 ILE 95 1.314 1.212 1.522 1.558 1.451 122.97 117.34 120.24 109.37 107.05 111.09 122.42 * * * 96 ILE 96 1.298 1.236 1.521 1.570 1.458 121.28 115.03 121.37 110.78 112.73 110.33 123.54 ** * ** 97 TYR 97 1.310 1.234 1.505 1.532 1.434 123.20 116.98 120.09 108.16 106.16 111.48 122.92 * * * +* +* 98 GLY 98 1.289 1.230 1.499 - 1.435 120.27 115.85 121.20 - 110.67 - 122.94 +** * +** 99 HIS 99 1.319 1.244 1.510 1.538 1.436 121.14 115.14 121.12 111.79 106.45 111.43 123.71 * +* +* 100 ASN 100 1.294 1.231 1.485 1.528 1.438 122.12 115.01 121.25 110.02 113.06 111.18 123.72 ** +* * ** 101 MET 101 1.309 1.233 1.518 1.545 1.451 122.70 114.85 121.46 111.04 109.09 110.41 123.68 * * Residue-by-residue listing for refined_20 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 ----------------------------------------------------------------------------------------------------------------------------------- 102 CYS 102 1.315 - 1.523 1.544 1.432 124.01 - - 110.54 107.41 111.08 - * * * * ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *6.2* * +** +* *** +* +* * +* ** +** * *6.2* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_20 Page 10 ---------------------------------------- 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 1.242 1.346 1.309 .016 *6.2* * * C-N (Pro) 1.341 .016 5 1.329 1.354 1.346 .010 C-O C-O 1.231 .020 101 1.205 1.254 1.232 .009 * * CA-C CH1E-C (except Gly) 1.525 .021 95 1.471 1.550 1.516 .014 +** * CH2G*-C (Gly) 1.516 .018 7 1.481 1.524 1.502 .012 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.523 1.530 1.526 .004 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.535 1.578 1.556 .011 * CH1E-CH2E (the rest) 1.530 .020 75 1.516 1.565 1.539 .011 +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.399 1.478 1.443 .015 *** * NH1-CH2G* (Gly) 1.451 .016 7 1.414 1.464 1.438 .017 ** N-CH1E (Pro) 1.466 .015 5 1.428 1.464 1.451 .013 +** * ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_20 Page 11 ---------------------------------------- +-----------------+ | 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 89 113.19 118.51 116.14 1.06 +* * CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.65 117.43 116.13 1.10 CH1E-C-N (Pro) 116.9 1.5 5 115.68 116.90 116.40 .42 O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.91 124.61 123.09 .61 * * O-C-N (Pro) 122.0 1.4 5 122.59 123.45 122.91 .33 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.59 124.97 122.05 1.30 +* +* C-NH1-CH2G* (Gly) 120.6 1.7 7 118.28 122.32 120.89 1.21 * * C-N-CH1E (Pro) 122.6 5.0 5 121.41 122.85 122.19 .59 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.96 122.19 120.75 .62 * CH2G*-C-O (Gly) 120.8 2.1 7 119.27 121.69 120.75 .82 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.39 110.48 110.43 .04 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.47 112.03 110.08 .95 * CH2E-CH1E-C (the rest) 110.1 1.9 75 107.22 113.48 110.54 1.31 +* +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.78 114.08 109.80 2.10 ** * NH1-CH2G*-C (Gly) 112.5 2.9 7 107.97 114.71 110.52 2.10 +* N-CH1E-C (Pro) 111.8 2.5 5 108.20 112.33 110.44 1.42 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.82 110.38 110.10 .28 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.31 113.41 111.32 1.29 +* * N-CH1E-CH2E (Pro) 103.0 1.1 5 102.55 104.87 103.96 .78 +* NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.47 115.10 110.92 1.58 +* +** ------------------------------------------------------------------------------------------------------------- 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_20 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] 79 89.8% Residues in additional allowed regions [a,b,l,p] 7 8.0% 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 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 89.8 83.8 10.0 .6 Inside b. Omega angle st dev 101 3.9 6.0 3.0 -.7 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 1.9 3.1 1.6 -.8 Inside e. H-bond energy st dev 54 1.0 .8 .2 1.1 WORSE f. Overall G-factor 102 -.1 -.4 .3 1.0 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 19 6.8 18.1 6.5 -1.7 BETTER b. Chi-1 trans st dev 33 6.8 19.0 5.3 -2.3 BETTER c. Chi-1 gauche plus st dev 36 7.6 17.5 4.9 -2.0 BETTER d. Chi-1 pooled st dev 88 8.5 18.2 4.8 -2.0 BETTER e. Chi-2 trans st dev 24 7.3 20.4 5.0 -2.6 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% 89.8 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 9.3 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 1.04 3 Residue-by-residue listing for refined_20 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.49 Chi1-chi2 distribution -.41 Chi1 only -.02 Chi3 & chi4 .46 Omega -.08 ------ -.21 ===== Main-chain covalent forces:- Main-chain bond lengths -.14 Main-chain bond angles .38 ------ .16 ===== OVERALL AVERAGE -.08 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.