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 - - 182.8 - 179.6 - - - - - - 173.7 - 33.9 - * * 2 THR 2 B 52.8 - - - - - - - - - 177.7 - 33.0 - 3 GLU 3 e B - - -69.8 - - - - - - - 178.9 -.8 34.7 - +* +* 4 VAL 4 E B - - -65.6 - - - - - - - 179.0 - 32.5 - 5 TYR 5 E B 54.5 - - - - - - - - - 169.6 -3.4 34.0 - +* +* +* 6 ASP 6 E B - - -67.5 - - - - - - - 181.6 - 33.4 - 7 LEU 7 E B - - -66.8 179.7 - - - - - - 177.3 -2.6 34.8 - 8 GLU 8 E B - 183.6 - 175.2 - - - - - - 186.0 -2.4 34.9 - * * 9 ILE 9 E B - - -52.8 - - - - - - - 176.8 -3.5 35.4 - ** ** 10 THR 10 E B 50.9 - - - - - - - - - 179.2 -3.4 34.6 - +* +* 11 THR 11 E B - - -45.2 - - - - - - - 181.9 - 34.8 - * * 12 ASN 12 e A 64.6 - - - - - - - - - 179.8 -.9 34.8 - +* +* 13 ALA 13 S A - - - - - - - - - - 183.1 - 34.4 - 14 THR 14 B 51.4 - - - - - - - - - 178.5 - 35.0 - 15 ASP 15 S A - - -64.8 - - - - - - - 180.5 - 33.9 - 16 PHE 16 S B - 183.8 - - - - - - - - 180.6 - 34.4 - 17 PRO 17 - - - - - -62.7 - - - - - 184.1 - 38.5 - * * 18 MET 18 E B - 186.6 - 182.6 - - - - - - 182.7 -2.8 36.0 - 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 GLU 19 E B - - -61.4 172.4 - - - - - - 179.3 -.6 34.9 - +* +* 20 LYS 20 E B - - -77.6 182.7 - - - - - - 181.5 -1.8 32.9 - 21 LYS 21 E B - 181.1 - 183.2 - - - - - - 178.2 - 36.3 - 22 TYR 22 E B - - -58.9 - - - - - - - 178.2 -2.5 34.9 - 23 PRO 23 E - - - - - -69.2 - - - - - 178.7 - 38.9 - * * 24 ALA 24 e A - - - - - - - - - - 179.1 -2.1 32.4 - 25 GLY 25 T - - - - - - - - - - - 179.8 -.5 - - ** ** 26 MET 26 t B - 185.4 - - - - - - - - 180.1 -1.7 35.0 - 27 SER 27 h B 52.8 - - - - - - - - - 176.1 - 35.7 - 28 LEU 28 H A - 195.6 - - - -68.2 -26.6 - - - 177.0 -1.4 35.0 - * * 29 ASN 29 H A - - -71.4 - - -60.0 -34.8 - - - 177.7 -.7 31.1 - +* +* 30 ASP 30 H A - 182.0 - - - -69.5 -44.3 - - - 180.3 - 34.3 - 31 LEU 31 H A - 185.3 - - - -65.0 -47.2 - - - 178.1 -1.4 34.8 - 32 LYS 32 H A 65.3 - - 172.6 - -63.7 -34.6 - - - 180.1 -3.4 32.1 - +* +* 33 LYS 33 H A - 199.7 - - - -64.9 -35.8 - - - 175.3 -1.8 36.3 - 34 LYS 34 H A - - -80.9 - - -63.4 -43.2 - - - 178.6 -1.7 36.9 - 35 LEU 35 H A - - -61.1 177.8 - -69.2 -45.5 - - - 175.9 -2.0 35.1 - 36 GLU 36 H A - - -75.6 181.2 - -57.2 -32.0 - - - 181.1 -3.7 35.7 - ** ** 37 LEU 37 H A - 186.1 - - - -73.8 -30.2 - - - 181.7 -1.4 34.7 - 38 VAL 38 H A - 179.6 - - - -89.1 -41.3 - - - 183.1 -.9 34.0 - +* * +* 39 VAL 39 H A - 189.6 - - - -89.3 -21.9 - - - 179.3 -3.2 32.6 - ** +* +* ** 40 GLY 40 h - - - - - - - - - - - 181.0 -1.6 - - 41 THR 41 B - - -44.6 - - - - - - - 177.8 - 36.1 - * * 42 THR 42 t B 55.6 - - - - - - - - - 184.2 - 34.6 - 43 VAL 43 T A - 179.9 - - - - - - - - 184.0 - 34.5 - 44 ASP 44 T A - 182.3 - - - - - - - - 182.2 - 33.7 - 45 SER 45 e A - - -59.6 - - - - - - - 175.7 - 34.2 - 46 MET 46 E B - 185.4 - - - - - - - - 181.5 -.6 35.6 - +* +* 47 ARG 47 E B - 198.1 - - - - - - - - 186.4 -3.2 34.2 - * +* +* 48 ILE 48 E B - - -58.9 - - - - - - - 178.4 - 35.1 - 49 GLN 49 E B - - -67.9 - - - - - - - 176.8 -3.2 34.2 - +* +* 50 LEU 50 E B - 185.3 - 171.4 - - - - - - 178.3 -3.2 33.8 - +* +* 51 PHE 51 E B - - -73.4 - - - - - - - 175.4 -3.5 34.5 - ** ** 52 ASP 52 e b - 190.8 - - - - - - - - 182.1 -.8 35.1 - +* +* 53 GLY 53 S - - - - - - - - - - - 179.3 - - - 54 ASP 54 S a - - -54.5 - - - - - - - 183.3 - 36.3 - 55 ASP 55 S ~b - 176.9 - - - - - - - - 184.5 - 35.3 - ** ** 56 GLN 56 e B 66.9 - - - - - - - - - 184.6 - 31.5 - 57 LEU 57 E B - 184.3 - 163.5 - - - - - - 179.5 - 35.3 - 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 ----------------------------------------------------------------------------------------------------------------------------------- 58 LYS 58 E A - - -91.5 - - - - - - - 182.1 -2.9 35.1 - +* * +* 59 GLY 59 E - - - - - - - - - - - 180.1 -1.4 - - 60 GLU 60 E B - 183.6 - 174.8 - - - - - - 190.1 - 33.6 - +* +* 61 LEU 61 e a - - -65.6 - - - - - - - 178.6 -1.2 31.8 - * * 62 THR 62 l 64.8 - - - - - - - - - 180.4 - 28.5 - +* +* 63 ASP 63 B - - -63.6 - - - - - - - 177.8 - 34.3 - 64 GLY 64 - - - - - - - - - - - 174.8 -.5 - - ** ** 65 ALA 65 S A - - - - - - - - - - 177.3 - 34.3 - 66 LYS 66 S B 55.5 - - 174.1 - - - - - - 181.1 - 34.6 - 67 SER 67 h B 47.0 - - - - - - - - - 177.5 - 35.2 - * * 68 LEU 68 H A - - -74.2 - - -62.8 -28.1 - - - 177.3 -1.6 35.4 - * * 69 LYS 69 H A - 183.5 - - - -65.7 -40.2 - - - 180.2 -2.2 33.9 - 70 ASP 70 H A - 191.6 - - - -74.8 -33.4 - - - 181.3 - 35.8 - 71 LEU 71 H A - - -70.2 168.3 - -72.7 -13.1 - - - 177.8 -2.3 35.1 - ** ** 72 GLY 72 h - - - - - - - - - - - 179.6 -.6 - - +* +* 73 VAL 73 t B - 182.2 - - - - - - - - 175.6 -3.0 34.6 - * * 74 ARG 74 t b - - -67.3 - - - - - - - 178.7 -.7 33.8 - +* +* 75 ASP 75 T B 62.2 - - - - - - - - - 180.0 - 33.8 - 76 GLY 76 T - - - - - - - - - - - 178.6 -2.7 - - 77 TYR 77 E B - - -76.3 - - - - - - - 180.3 -.6 32.2 - +* +* 78 ARG 78 E B - - -66.5 174.8 - - - - - - 178.3 -2.8 34.3 - * * 79 ILE 79 E B - - -61.4 - - - - - - - 182.6 -2.0 33.5 - 80 HIS 80 E B - 174.9 - - - - - - - - 175.8 -3.4 34.2 - +* +* 81 ALA 81 E B - - - - - - - - - - 178.6 -2.4 34.4 - 82 VAL 82 E B 61.9 - - - - - - - - - 179.5 -2.2 33.6 - 83 ASP 83 E B 79.6 - - - - - - - - - 178.4 - 34.2 - 84 VAL 84 e A - 191.9 - - - - - - - - 183.7 -2.9 35.2 - * * 85 THR 85 S A - 180.8 - - - - - - - - 176.9 - 33.8 - 86 GLY 86 S - - - - - - - - - - - 184.3 - - - 87 GLY 87 - - - - - - - - - - - 184.3 - - - 88 ASN 88 B - 177.6 - - - - - - - - 185.7 - 34.3 - 89 GLU 89 l - 177.4 - - - - - - - - 181.4 - 31.9 - 90 ASP 90 - - 185.5 - - - - - - - - - - 35.0 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * +* ** ** +* ** +* ** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 59.1 184.9 -66.0 175.9 -65.9 -69.3 -34.5 - - - 179.8 -2.0 34.4 Standard deviations: 8.5 5.9 10.0 5.6 4.6 9.1 9.3 - - - 3.1 1.0 1.5 Numbers of values: 15 31 29 16 2 16 16 0 0 0 89 50 81 0 Residue-by-residue listing for refined_20 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 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 - 1.230 1.515 1.530 1.463 - 117.40 120.31 110.76 109.39 110.75 122.27 2 THR 2 1.319 1.239 1.525 1.548 1.424 120.03 115.83 121.49 110.88 109.94 112.19 122.67 +* +* 3 GLU 3 1.294 1.216 1.475 1.510 1.420 122.17 117.19 119.76 108.63 108.65 112.13 123.05 +** ** * +* +** 4 VAL 4 1.283 1.234 1.508 1.560 1.432 121.78 115.33 121.18 110.33 110.27 113.45 123.45 *** * * *** 5 TYR 5 1.283 1.232 1.505 1.555 1.432 122.80 116.01 120.75 110.44 110.50 111.12 123.13 *** * * *** 6 ASP 6 1.290 1.249 1.474 1.519 1.434 121.05 115.43 120.77 109.57 106.82 113.73 123.76 +** ** * +* +* +** 7 LEU 7 1.273 1.239 1.478 1.519 1.410 122.07 114.95 121.08 109.09 110.44 111.17 123.96 +*** ** +** +*** 8 GLU 8 1.285 1.229 1.499 1.514 1.409 122.09 114.77 121.80 112.43 106.49 108.67 123.38 *** * +** * +* * *** 9 ILE 9 1.279 1.233 1.505 1.559 1.427 122.50 115.40 120.91 108.78 109.72 111.03 123.68 +*** +* +*** 10 THR 10 1.288 1.236 1.493 1.535 1.423 123.00 116.28 120.97 109.03 108.70 112.13 122.74 +** +* +* +** 11 THR 11 1.268 1.226 1.504 1.560 1.404 122.24 115.85 120.81 109.93 105.56 112.20 123.33 **** * +** ** **** 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 ----------------------------------------------------------------------------------------------------------------------------------- 12 ASN 12 1.253 1.225 1.527 1.528 1.438 123.47 115.86 120.94 110.41 110.90 109.43 123.19 *5.5* * *5.5* 13 ALA 13 1.320 1.232 1.522 1.520 1.439 122.31 116.17 121.04 110.01 111.39 110.13 122.79 14 THR 14 1.307 1.242 1.523 1.536 1.439 122.10 116.37 120.71 109.86 110.97 109.71 122.91 +* * * +* 15 ASP 15 1.307 1.234 1.499 1.531 1.459 121.62 115.53 121.05 109.40 110.14 111.96 123.41 +* * +* 16 PHE 16 1.306 1.237 1.529 1.539 1.430 121.68 117.67 120.22 111.12 109.11 110.05 122.09 +* * +* 17 PRO 17 1.342 1.239 1.534 1.525 1.465 122.90 116.01 121.04 110.33 112.17 103.56 122.94 18 MET 18 1.311 1.218 1.519 1.536 1.448 122.26 117.34 120.23 110.05 108.40 108.77 122.43 * * * 19 GLU 19 1.299 1.240 1.502 1.500 1.454 121.09 115.48 120.87 109.19 111.07 110.16 123.65 ** * * ** 20 LYS 20 1.298 1.238 1.506 1.496 1.414 123.50 114.71 121.09 110.44 112.44 111.44 124.20 ** +* ** * ** 21 LYS 21 1.303 1.238 1.531 1.533 1.439 124.14 116.90 120.28 109.76 109.83 108.28 122.82 +* * * * +* 22 TYR 22 1.311 1.227 1.536 1.542 1.465 122.26 119.09 119.55 108.69 108.98 111.47 121.35 * * * * 23 PRO 23 1.351 1.229 1.535 1.538 1.472 122.50 116.94 120.34 109.37 112.38 104.01 122.71 24 ALA 24 1.339 1.236 1.516 1.515 1.479 122.19 115.09 121.26 110.99 112.00 111.47 123.64 * * 25 GLY 25 1.307 1.236 1.521 - 1.446 122.16 116.70 120.59 - 112.50 - 122.71 +* +* 26 MET 26 1.321 1.230 1.526 1.535 1.455 121.75 116.36 120.46 110.15 108.91 109.98 123.17 27 SER 27 1.295 1.243 1.509 1.520 1.438 122.73 116.29 120.86 109.99 110.48 108.64 122.85 ** * * ** 28 LEU 28 1.324 1.219 1.526 1.531 1.459 120.80 115.39 121.30 111.50 107.42 108.95 123.28 * * 29 ASN 29 1.333 1.220 1.504 1.537 1.476 121.94 116.73 120.51 110.87 111.96 113.63 122.74 +* +* 30 ASP 30 1.318 1.232 1.512 1.528 1.460 121.17 115.17 121.01 110.04 109.75 110.77 123.80 31 LEU 31 1.314 1.220 1.516 1.521 1.469 123.02 117.00 120.41 109.57 110.96 110.03 122.59 * * 32 LYS 32 1.319 1.181 1.514 1.558 1.470 120.00 117.83 119.52 109.59 109.83 114.59 122.61 +** * ** +** 33 LYS 33 1.340 1.233 1.541 1.536 1.452 122.09 115.17 121.23 109.41 108.90 108.62 123.60 * * 34 LYS 34 1.323 1.236 1.533 1.528 1.423 124.81 115.26 121.33 111.33 109.66 105.87 123.39 +* +* +** +** 35 LEU 35 1.312 1.235 1.536 1.522 1.441 123.91 115.52 121.12 111.70 110.15 107.78 123.33 * * +* +* 36 GLU 36 1.324 1.224 1.515 1.525 1.441 124.82 116.29 120.92 108.97 111.56 109.37 122.79 +* +* 37 LEU 37 1.303 1.233 1.532 1.529 1.445 121.98 116.18 121.16 110.56 110.55 109.54 122.65 +* +* 38 VAL 38 1.312 1.235 1.532 1.559 1.450 121.61 116.81 120.67 109.92 111.24 111.24 122.51 * * 39 VAL 39 1.319 1.229 1.542 1.564 1.460 120.89 116.85 121.06 111.14 111.58 111.74 122.08 40 GLY 40 1.324 1.229 1.513 - 1.462 120.64 115.48 121.29 - 111.77 - 123.23 41 THR 41 1.309 1.233 1.555 1.532 1.447 122.55 116.44 120.65 109.58 110.56 108.25 122.91 * * +* +* 42 THR 42 1.312 1.235 1.538 1.535 1.440 122.98 117.05 119.81 110.12 109.73 110.33 123.12 * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 43 VAL 43 1.334 1.232 1.532 1.561 1.475 122.82 116.65 120.77 108.59 112.49 111.26 122.57 44 ASP 44 1.315 1.230 1.508 1.522 1.460 121.25 116.19 121.11 110.01 111.51 111.04 122.69 * * 45 SER 45 1.304 1.230 1.525 1.488 1.404 121.89 116.87 120.48 111.50 112.65 108.42 122.64 +* ** +** * +** 46 MET 46 1.297 1.231 1.505 1.537 1.445 120.95 117.18 120.48 108.65 106.89 111.20 122.34 ** +* ** 47 ARG 47 1.291 1.233 1.527 1.525 1.431 119.86 116.82 120.06 111.73 107.96 109.83 123.11 +** * * * +** 48 ILE 48 1.327 1.245 1.536 1.563 1.464 121.80 115.80 120.80 109.09 111.83 110.27 123.40 49 GLN 49 1.318 1.229 1.524 1.536 1.449 123.28 116.50 120.61 108.17 111.00 112.44 122.89 * * * 50 LEU 50 1.312 1.251 1.534 1.569 1.461 122.07 115.70 121.12 112.32 109.01 109.81 123.17 * +* * +* 51 PHE 51 1.309 1.238 1.512 1.541 1.449 123.44 115.27 121.26 108.65 110.93 111.80 123.46 * * 52 ASP 52 1.304 1.239 1.528 1.553 1.462 122.06 116.85 120.37 111.03 106.53 109.76 122.76 +* * +* +* 53 GLY 53 1.284 1.236 1.502 - 1.433 121.53 116.02 120.46 - 112.22 - 123.51 *** * *** 54 ASP 54 1.332 1.232 1.504 1.534 1.450 122.13 114.21 121.29 106.25 109.24 111.96 124.43 * ** ** 55 ASP 55 1.332 1.230 1.508 1.535 1.447 125.00 115.52 121.31 108.16 108.88 111.64 123.16 +* * +* 56 GLN 56 1.319 1.251 1.531 1.547 1.431 121.45 113.73 121.76 111.66 113.11 112.04 124.50 * * * * 57 LEU 57 1.300 1.225 1.543 1.560 1.454 126.73 115.43 121.21 114.11 111.77 104.89 123.32 ** +* +** ** *** *** 58 LYS 58 1.333 1.231 1.509 1.537 1.477 123.81 116.14 120.62 108.78 111.35 110.45 123.23 * * * 59 GLY 59 1.302 1.240 1.497 - 1.440 120.32 116.36 120.27 - 111.77 - 123.37 +* * +* 60 GLU 60 1.301 1.236 1.523 1.524 1.434 122.17 115.37 121.29 112.83 108.08 109.56 123.34 +* * * * +* 61 LEU 61 1.308 1.212 1.509 1.557 1.459 122.40 113.78 121.12 111.54 114.32 111.36 125.06 +* * * * * +* 62 THR 62 1.290 1.239 1.548 1.580 1.482 128.46 117.36 120.24 111.37 114.20 115.47 122.27 +** * * * +*** * * ** +*** 63 ASP 63 1.333 1.220 1.480 1.531 1.471 120.93 116.25 120.31 107.41 110.60 113.25 123.44 ** * +* ** 64 GLY 64 1.298 1.217 1.486 - 1.427 120.34 116.46 120.10 - 112.47 - 123.43 ** +* +* ** 65 ALA 65 1.326 1.232 1.515 1.522 1.454 121.46 114.52 121.95 110.69 108.35 110.50 123.52 * * 66 LYS 66 1.312 1.247 1.525 1.528 1.422 123.09 116.68 120.50 110.79 108.78 110.13 122.82 * +* +* 67 SER 67 1.301 1.236 1.491 1.504 1.412 121.76 115.19 121.18 110.06 111.48 109.09 123.62 +* +* * ** ** 68 LEU 68 1.304 1.233 1.516 1.500 1.428 123.38 115.63 121.05 110.93 110.55 107.94 123.30 +* * +* +* +* 69 LYS 69 1.322 1.225 1.530 1.561 1.444 122.19 116.33 120.88 112.72 108.81 109.35 122.74 +* * +* 70 ASP 70 1.322 1.230 1.527 1.525 1.470 121.99 114.84 121.66 108.97 108.86 109.72 123.40 71 LEU 71 1.320 1.233 1.526 1.540 1.470 123.68 116.62 120.52 109.38 111.90 109.70 122.86 * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 72 GLY 72 1.318 1.227 1.502 - 1.440 120.52 116.15 121.12 - 111.96 - 122.73 73 VAL 73 1.298 1.235 1.515 1.546 1.425 121.02 115.83 120.96 109.43 108.89 111.60 123.13 ** +* ** 74 ARG 74 1.302 1.230 1.518 1.556 1.443 121.73 117.57 119.96 110.05 107.91 112.48 122.47 +* * * * +* 75 ASP 75 1.309 1.236 1.507 1.533 1.458 120.85 115.94 120.83 109.54 110.11 111.95 123.23 * * 76 GLY 76 1.304 1.240 1.523 - 1.461 120.37 116.06 121.21 - 112.49 - 122.71 +* +* 77 TYR 77 1.307 1.240 1.503 1.528 1.444 122.03 115.19 121.39 111.29 111.94 111.83 123.42 +* * +* 78 ARG 78 1.299 1.228 1.503 1.532 1.425 122.14 116.06 120.95 110.76 110.04 110.36 122.99 ** * +* ** 79 ILE 79 1.292 1.229 1.497 1.554 1.433 121.42 115.85 120.97 110.53 108.00 112.52 123.14 +** * * * +** 80 HIS 80 1.278 1.218 1.509 1.538 1.418 121.95 115.99 120.74 111.26 110.92 109.83 123.27 +*** ** +*** 81 ALA 81 1.297 1.236 1.503 1.510 1.427 121.70 116.45 120.65 110.64 109.12 110.23 122.86 ** * +* ** 82 VAL 82 1.289 1.241 1.510 1.564 1.426 121.76 116.98 120.45 111.55 108.98 111.20 122.44 +** +* * +** 83 ASP 83 1.307 1.242 1.505 1.519 1.398 120.51 115.12 121.65 110.13 109.12 111.39 123.18 +* *** *** 84 VAL 84 1.280 1.227 1.541 1.562 1.428 121.98 115.64 121.97 110.52 107.63 110.00 122.34 *** +* * *** 85 THR 85 1.336 1.227 1.513 1.563 1.454 121.14 116.18 120.78 110.08 111.16 111.47 123.03 86 GLY 86 1.301 1.230 1.479 - 1.426 119.96 114.87 121.03 - 109.90 - 124.10 ** ** +* ** 87 GLY 87 1.333 1.229 1.513 - 1.447 121.54 115.78 121.09 - 110.64 - 123.13 88 ASN 88 1.318 1.235 1.495 1.534 1.429 122.34 116.15 119.83 112.04 108.52 109.58 124.02 * * * * 89 GLU 89 1.321 1.242 1.531 1.542 1.449 123.05 115.29 121.58 111.86 109.81 112.49 123.02 * * 90 ASP 90 1.303 - 1.509 1.537 1.441 122.26 - - 110.33 108.32 110.22 - +* * +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *5.5* +** ** ** *** +*** * ** ** *** * *5.5* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_20 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 87 1.253 1.340 1.308 .017 *5.5* +* C-N (Pro) 1.341 .016 2 1.342 1.351 1.346 .004 C-O C-O 1.231 .020 89 1.181 1.251 1.232 .009 +** * CA-C CH1E-C (except Gly) 1.525 .021 81 1.474 1.555 1.517 .017 ** * CH2G*-C (Gly) 1.516 .018 9 1.479 1.523 1.504 .014 ** CA-CB CH1E-CH3E (Ala) 1.521 .033 4 1.510 1.522 1.517 .004 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.532 1.580 1.555 .013 * CH1E-CH2E (the rest) 1.530 .020 59 1.488 1.569 1.532 .016 ** +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 79 1.398 1.482 1.443 .019 *** * NH1-CH2G* (Gly) 1.451 .016 9 1.426 1.462 1.442 .012 +* N-CH1E (Pro) 1.466 .015 2 1.465 1.472 1.469 .003 ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_20 Page 10 ---------------------------------------- +-----------------+ | 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 78 113.73 119.09 116.03 .93 * * CH2G*-C-NH1 (Gly) 116.4 2.1 9 114.87 116.70 115.99 .52 CH1E-C-N (Pro) 116.9 1.5 2 116.01 116.94 116.48 .46 O-C-N O-C-NH1 (except Pro) 123.0 1.6 87 121.35 125.06 123.11 .57 * * O-C-N (Pro) 122.0 1.4 2 122.71 122.94 122.83 .11 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 78 119.86 128.46 122.30 1.35 * +*** C-NH1-CH2G* (Gly) 120.6 1.7 9 119.96 122.16 120.82 .70 C-N-CH1E (Pro) 122.6 5.0 2 122.50 122.90 122.70 .20 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 80 119.52 121.97 120.84 .52 CH2G*-C-O (Gly) 120.8 2.1 9 120.10 121.29 120.80 .42 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 4 110.01 110.99 110.58 .36 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.59 111.55 110.04 .84 * CH2E-CH1E-C (the rest) 110.1 1.9 59 106.25 114.11 110.28 1.40 ** ** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 79 105.56 114.32 109.96 1.72 ** * NH1-CH2G*-C (Gly) 112.5 2.9 9 109.90 112.50 111.75 .85 N-CH1E-C (Pro) 111.8 2.5 2 112.17 112.38 112.28 .11 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 4 110.13 111.47 110.58 .53 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.25 115.47 111.45 1.51 +* ** N-CH1E-CH2E (Pro) 103.0 1.1 2 103.56 104.01 103.79 .22 NH1-CH1E-CH2E (the rest) 110.5 1.7 57 104.89 114.59 110.39 1.78 *** ** ------------------------------------------------------------------------------------------------------------- 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 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] 70 90.9% Residues in additional allowed regions [a,b,l,p] 6 7.8% Residues in generously allowed regions [~a,~b,~l,~p] 1 1.3% Residues in disallowed regions [XX] 0 .0% ---- ------ Number of non-glycine and non-proline residues 77 100.0% Number of end-residues (excl. Gly and Pro) 2 Number of glycine residues 9 Number of proline residues 2 ---- Total number of residues 90 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 77 90.9 83.8 10.0 .7 Inside b. Omega angle st dev 89 3.1 6.0 3.0 -1.0 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 81 1.5 3.1 1.6 -1.0 BETTER e. H-bond energy st dev 50 1.0 .8 .2 1.0 WORSE f. Overall G-factor 90 -.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 15 8.5 18.1 6.5 -1.5 BETTER b. Chi-1 trans st dev 31 5.9 19.0 5.3 -2.5 BETTER c. Chi-1 gauche plus st dev 29 10.0 17.5 4.9 -1.5 BETTER d. Chi-1 pooled st dev 75 8.4 18.2 4.8 -2.0 BETTER e. Chi-2 trans st dev 16 5.6 20.4 5.0 -3.0 BETTER M O R R I S E T A L . C L A S S I F I C A T I O N Mean St.dev Classification Parameter m s 1 2 3 4 Value Class --------- ---- --- ------------------------------------ ----- ----- Phi-psi distribution - - >75.0% >65.0% >55.0% <55.0% 90.9 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 10.0 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 1.02 3 Residue-by-residue listing for refined_20 Page 12 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.36 Chi1-chi2 distribution -.43 Chi1 only -.17 Chi3 & chi4 .14 Omega .13 ------ -.15 ===== Main-chain covalent forces:- Main-chain bond lengths -.27 Main-chain bond angles .41 ------ .12 ===== OVERALL AVERAGE -.06 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.