Residue-by-residue listing for refined_13 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 - - - -57.2 - - - - - - - 175.6 - 35.9 - 2 THR 2 B - 181.6 - - - - - - - - 186.4 - 31.5 - * * 3 GLU 3 e B - 182.1 - 172.6 - - - - - - 183.8 -.8 33.2 - +* +* 4 VAL 4 E B - - -61.6 - - - - - - - 176.8 - 34.0 - 5 TYR 5 E B 52.4 - - - - - - - - - 172.2 -3.5 33.0 - * ** ** 6 ASP 6 E B - - -51.0 - - - - - - - 183.5 - 36.7 - * * 7 LEU 7 E B - - -63.8 178.4 - - - - - - 172.3 -3.5 36.8 - * +* +* 8 GLU 8 E B - 185.5 - 176.5 - - - - - - 186.2 -1.3 34.1 - * * 9 ILE 9 E B - - -50.4 - - - - - - - 175.0 -3.5 35.7 - * +* +* 10 THR 10 E B 50.3 - - - - - - - - - 178.8 -3.1 34.8 - * * 11 THR 11 E B - - -38.0 - - - - - - - 178.5 -.6 36.4 - +* +* +* 12 ASN 12 e A 61.3 - - - - - - - - - 180.3 -.8 34.7 - +* +* 13 ALA 13 S A - - - - - - - - - - 180.9 - 34.2 - 14 THR 14 B 56.4 - - - - - - - - - 176.9 - 33.8 - 15 ASP 15 S A - 183.2 - - - - - - - - 180.3 - 34.6 - 16 PHE 16 S B - 183.9 - - - - - - - - 177.6 - 35.2 - 17 PRO 17 - - - - - -67.7 - - - - - 182.7 - 38.7 - * * Residue-by-residue listing for refined_13 Page 2 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 18 MET 18 E B - - -58.6 - - - - - - - 177.6 -2.2 35.5 - 19 GLU 19 E B 58.3 - - 184.2 - - - - - - 182.0 - 32.0 - 20 LYS 20 E B - - -60.9 - - - - - - - 176.2 -2.8 35.9 - * * 21 LYS 21 E B - 182.0 - 183.1 - - - - - - 180.2 - 36.2 - 22 TYR 22 E B - - -64.6 - - - - - - - 177.7 -1.7 34.5 - 23 PRO 23 E - - - - - -54.3 - - - - - 179.1 - 39.1 - * * 24 ALA 24 e A - - - - - - - - - - 179.1 -2.5 32.9 - 25 GLY 25 T - - - - - - - - - - - 178.7 -.8 - - +* +* 26 MET 26 t B - 182.7 - - - - - - - - 182.4 -1.1 33.4 - * * 27 SER 27 h B 52.9 - - - - - - - - - 175.4 - 35.2 - 28 LEU 28 H A - 182.5 - - - -61.9 -33.7 - - - 179.9 -.8 35.3 - +* +* 29 ASN 29 H A - - -68.4 - - -63.9 -30.6 - - - 179.1 - 31.3 - 30 ASP 30 H A - 189.2 - - - -75.5 -35.0 - - - 183.1 -.6 35.7 - +* +* 31 LEU 31 H A - 199.9 - 179.3 - -68.9 -43.6 - - - 175.6 -1.3 35.2 - * * 32 LYS 32 H A - - -62.2 177.4 - -62.3 -40.6 - - - 180.5 -2.5 35.7 - 33 LYS 33 H A - 192.1 - - - -63.7 -35.8 - - - 176.5 -1.7 35.6 - 34 LYS 34 H A - - -94.6 - - -72.8 -42.9 - - - 176.1 -2.1 34.1 - +* +* 35 LEU 35 H A - - -76.6 185.2 - -71.8 -28.0 - - - 174.9 -2.9 31.4 - * * * 36 GLU 36 H A - 186.1 - 182.4 - -57.0 -38.5 - - - 179.8 -2.7 37.0 - 37 LEU 37 H A - 185.2 - - - -75.1 -32.3 - - - 183.2 -1.0 35.6 - * * 38 VAL 38 H A - 180.1 - - - -84.2 -42.0 - - - 183.6 -1.0 34.5 - +* * +* 39 VAL 39 H A - 186.0 - - - -91.2 -27.2 - - - 180.0 -3.7 33.3 - ** * ** ** 40 GLY 40 h - - - - - - - - - - - 178.9 -1.5 - - 41 THR 41 B 46.3 - - - - - - - - - 176.4 - 36.0 - * * 42 THR 42 B 48.7 - - - - - - - - - 186.2 - 34.0 - * * 43 VAL 43 t A - 179.2 - - - - - - - - 183.2 - 33.2 - 44 ASP 44 T A - 182.1 - - - - - - - - 178.5 - 32.5 - 45 SER 45 e A - - -62.8 - - - - - - - 174.5 - 34.5 - 46 MET 46 E B - 175.1 - 194.1 - - - - - - 172.0 -.7 36.3 - * +* +* 47 ARG 47 E B - - -76.5 187.3 - - - - - - 187.0 -2.3 28.1 - * +* +* 48 ILE 48 E B - 185.7 - - - - - - - - 178.4 - 34.8 - 49 GLN 49 E B - - -71.6 - - - - - - - 175.8 -3.5 32.7 - ** ** 50 LEU 50 E B - 181.0 - - - - - - - - 173.5 -2.1 34.5 - * * 51 PHE 51 E B - - -60.1 - - - - - - - 177.6 -3.5 35.2 - +* +* 52 ASP 52 e B - 178.2 - - - - - - - - 184.1 -2.7 34.2 - 53 GLY 53 S - - - - - - - - - - - 184.9 - - - 54 ASP 54 S b - 174.9 - - - - - - - - 174.5 -2.3 35.7 - Residue-by-residue listing for refined_13 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 ----------------------------------------------------------------------------------------------------------------------------------- 55 ASP 55 S XX - 180.4 - - - - - - - - 185.3 - 31.1 - **** **** 56 GLN 56 e b 55.8 - - 180.8 - - - - - - 181.8 -2.8 30.7 - * * 57 LEU 57 E B - 184.0 - 164.5 - - - - - - 179.8 - 33.2 - 58 LYS 58 E A - - -62.5 - - - - - - - 178.8 -2.8 34.5 - * * 59 GLY 59 E - - - - - - - - - - - 178.6 -.9 - - * * 60 GLU 60 E B - - -63.9 - - - - - - - 175.6 - 34.8 - 61 LEU 61 e a - - -60.7 175.0 - - - - - - 167.6 -2.1 32.6 - ** ** 62 THR 62 l - - -47.1 - - - - - - - 180.2 - 32.2 - * * 63 ASP 63 B - - -60.6 - - - - - - - 176.9 - 34.6 - 64 GLY 64 - - - - - - - - - - - 177.0 -.6 - - +* +* 65 ALA 65 S A - - - - - - - - - - 177.5 - 34.4 - 66 LYS 66 S b 55.6 - - 175.2 - - - - - - 180.2 - 34.3 - 67 SER 67 B B 51.3 - - - - - - - - - 177.2 - 34.8 - 68 LEU 68 T A - - -73.0 164.5 - - - - - - 178.7 -2.7 33.7 - 69 LYS 69 T A - 179.9 - 176.4 - - - - - - 181.3 -2.4 34.3 - 70 ASP 70 T A - 190.4 - - - - - - - - 177.1 - 34.5 - 71 LEU 71 T A - - -71.1 175.5 - - - - - - 178.9 -1.4 34.8 - 72 GLY 72 T - - - - - - - - - - - 178.7 -.9 - - * * 73 VAL 73 t b - 184.2 - - - - - - - - 184.9 -2.7 35.2 - 74 ARG 74 t b - - -55.6 176.0 - - - - - - 180.7 -1.4 35.5 - 75 ASP 75 T B 62.5 - - - - - - - - - 182.5 - 31.6 - 76 GLY 76 T - - - - - - - - - - - 180.1 -2.1 - - 77 TYR 77 e B - - -74.6 - - - - - - - 180.2 -1.7 32.5 - 78 ARG 78 E B - - -55.9 182.5 - - - - - - 180.9 -1.9 33.6 - 79 ILE 79 E B - - -73.2 - - - - - - - 177.1 -2.1 34.4 - 80 HIS 80 E B - 177.3 - - - - - - - - 176.2 -3.7 34.7 - ** ** 81 ALA 81 E B - - - - - - - - - - 178.9 -3.5 34.5 - +* +* 82 VAL 82 E B 62.2 - - - - - - - - - 178.5 -1.6 34.3 - 83 ASP 83 E B 80.0 - - - - - - - - - 176.8 - 35.3 - * * 84 VAL 84 e A - 188.7 - - - - - - - - 184.7 -3.2 35.0 - * * 85 THR 85 S A - 183.6 - - - - - - - - 178.1 -.6 33.2 - +* +* 86 GLY 86 S - - - - - - - - - - - 183.4 - - - 87 GLY 87 t - - - - - - - - - - - 181.1 - - - 88 ASN 88 T B - - -64.7 - - - - - - - 176.9 - 34.3 - 89 GLU 89 T l - - -53.8 - - - - - - - 183.2 - 33.9 - 90 ASP 90 t - - 182.2 - - - - - - - - - -.9 32.7 - * * ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * +* ** * ** ** +* **** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_13 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 ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 56.7 183.5 -63.2 178.6 -61.0 -70.7 -35.9 - - - 179.2 -2.0 34.3 Standard deviations: 8.4 5.0 10.7 7.0 9.4 9.9 5.7 - - - 3.6 1.0 1.7 Numbers of values: 14 31 30 20 2 12 12 0 0 0 89 54 81 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_13 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 1.502 1.548 1.452 - 117.89 119.57 107.84 108.10 111.43 122.53 * * * * 2 THR 2 1.316 1.239 1.531 1.573 1.428 119.49 115.87 121.80 112.93 107.86 113.24 122.29 * +* * +* * * +* 3 GLU 3 1.293 1.238 1.489 1.513 1.415 121.41 115.06 121.12 113.39 110.41 108.98 123.81 +** +* ** +* +** 4 VAL 4 1.301 1.236 1.515 1.568 1.424 122.64 115.12 121.28 109.31 110.55 112.28 123.59 ** * +* ** 5 TYR 5 1.277 1.235 1.512 1.552 1.437 123.39 116.02 120.67 111.02 110.31 111.93 123.11 +*** * * +*** 6 ASP 6 1.290 1.247 1.513 1.533 1.440 121.63 116.71 120.08 107.70 104.24 110.90 123.17 +** * ** +** 7 LEU 7 1.286 1.230 1.495 1.517 1.433 122.53 115.14 121.23 106.65 111.61 110.27 123.62 *** * * +* *** 8 GLU 8 1.292 1.230 1.512 1.513 1.425 122.36 115.90 120.90 111.88 106.39 110.35 123.15 +** +* +* +** 9 ILE 9 1.288 1.234 1.509 1.559 1.438 122.38 115.36 120.78 107.90 110.15 111.28 123.85 +** * +** 10 THR 10 1.292 1.230 1.497 1.535 1.421 123.44 116.40 120.49 108.73 108.65 112.04 123.11 +** * +* +** 11 THR 11 1.280 1.229 1.509 1.553 1.413 122.45 116.38 120.51 107.73 104.98 111.80 123.11 +*** ** ** +*** Residue-by-residue listing for refined_13 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 1.264 1.238 1.523 1.537 1.446 122.99 114.85 121.66 109.95 109.61 110.42 123.49 *4.6* *4.6* 13 ALA 13 1.320 1.225 1.525 1.516 1.433 122.90 116.92 120.77 110.58 111.70 109.79 122.31 * * 14 THR 14 1.315 1.232 1.512 1.551 1.439 120.65 116.52 120.76 109.79 110.53 111.92 122.71 * * * 15 ASP 15 1.297 1.230 1.506 1.526 1.447 121.14 114.62 121.47 110.02 108.51 110.78 123.86 ** ** 16 PHE 16 1.317 1.239 1.535 1.540 1.441 122.92 117.61 120.28 110.73 109.68 109.00 122.06 17 PRO 17 1.346 1.238 1.533 1.540 1.463 122.85 116.27 121.09 109.90 111.47 104.06 122.63 18 MET 18 1.304 1.215 1.504 1.538 1.453 121.81 117.90 119.81 109.30 108.52 110.32 122.28 +* * +* 19 GLU 19 1.294 1.239 1.510 1.524 1.442 120.28 116.12 120.91 112.40 110.13 111.61 122.93 ** * ** 20 LYS 20 1.302 1.225 1.516 1.515 1.411 121.79 115.84 120.79 108.89 110.53 109.51 123.37 +* ** ** 21 LYS 21 1.292 1.237 1.533 1.530 1.428 123.29 116.95 120.19 110.26 108.31 108.33 122.85 +** +* * * +** 22 TYR 22 1.319 1.219 1.530 1.555 1.471 122.60 118.21 119.82 108.93 109.69 111.83 121.94 * * * 23 PRO 23 1.348 1.229 1.532 1.532 1.476 123.51 116.00 120.84 108.78 114.10 104.02 123.10 24 ALA 24 1.334 1.231 1.523 1.523 1.470 121.88 115.46 121.48 111.73 111.26 110.41 123.03 25 GLY 25 1.309 1.227 1.517 - 1.445 121.23 116.50 120.72 - 111.99 - 122.78 * * 26 MET 26 1.325 1.236 1.548 1.544 1.456 121.51 116.62 120.54 111.70 110.32 110.24 122.83 * * 27 SER 27 1.319 1.238 1.519 1.522 1.446 122.89 114.68 121.70 109.48 112.58 109.21 123.62 28 LEU 28 1.317 1.234 1.517 1.526 1.454 123.58 114.98 121.48 112.34 110.31 106.81 123.53 * * ** ** 29 ASN 29 1.297 1.234 1.504 1.533 1.472 122.08 116.53 120.19 111.83 112.32 112.29 123.25 ** * * ** 30 ASP 30 1.320 1.221 1.506 1.514 1.457 121.50 115.44 121.20 108.50 109.68 110.23 123.29 31 LEU 31 1.318 1.230 1.519 1.554 1.458 122.37 116.03 120.91 111.55 106.93 108.97 123.05 * +* +* 32 LYS 32 1.329 1.157 1.492 1.482 1.433 121.46 117.55 119.38 108.01 110.76 110.20 123.06 +*** +* ** * * +*** 33 LYS 33 1.317 1.229 1.542 1.531 1.450 122.83 116.13 121.31 111.04 110.39 107.66 122.56 +* +* 34 LYS 34 1.306 1.226 1.532 1.529 1.424 123.06 116.39 120.99 112.62 110.60 108.34 122.61 +* +* * * +* 35 LEU 35 1.310 1.219 1.529 1.523 1.439 122.14 115.86 120.68 112.97 112.00 111.06 123.46 * * +* +* 36 GLU 36 1.310 1.227 1.523 1.553 1.464 125.19 114.38 122.02 109.92 107.71 107.67 123.54 * * +* * +* +* 37 LEU 37 1.312 1.230 1.545 1.537 1.444 123.66 116.53 121.08 109.75 110.90 108.91 122.39 * * * 38 VAL 38 1.317 1.235 1.535 1.558 1.461 121.58 116.53 121.05 109.19 111.67 111.00 122.41 39 VAL 39 1.307 1.230 1.530 1.563 1.447 121.43 117.03 120.54 110.61 111.05 111.53 122.42 +* +* 40 GLY 40 1.327 1.234 1.514 - 1.449 119.92 116.11 120.73 - 112.08 - 123.16 41 THR 41 1.312 1.226 1.509 1.521 1.431 122.68 116.36 120.34 108.79 111.02 109.40 123.30 * * * * 42 THR 42 1.302 1.238 1.546 1.534 1.429 121.89 117.23 120.05 111.77 109.81 109.53 122.70 +* +* * * +* Residue-by-residue listing for refined_13 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 1.326 1.242 1.536 1.561 1.477 122.38 118.08 119.39 109.28 114.19 111.71 122.50 * * 44 ASP 44 1.322 1.235 1.510 1.531 1.471 120.19 115.85 121.08 110.95 111.22 111.93 123.02 45 SER 45 1.322 1.232 1.529 1.498 1.415 122.74 115.71 121.25 111.17 111.27 108.70 123.03 +* ** * ** 46 MET 46 1.298 1.236 1.518 1.518 1.432 122.50 117.62 120.07 106.83 110.17 110.91 122.30 ** * +* ** 47 ARG 47 1.304 1.238 1.487 1.519 1.433 119.47 115.17 121.23 113.26 111.22 115.59 123.58 +* +* * * +* +** +** 48 ILE 48 1.292 1.226 1.542 1.572 1.428 121.55 116.91 120.87 111.03 110.80 109.28 122.22 +** * +* * +** 49 GLN 49 1.312 1.224 1.504 1.553 1.446 121.25 116.13 120.86 108.57 110.88 114.51 123.00 * * * ** ** 50 LEU 50 1.291 1.246 1.531 1.533 1.459 121.50 116.16 120.85 109.10 110.86 111.01 122.96 +** +** 51 PHE 51 1.315 1.242 1.514 1.539 1.443 121.96 116.80 120.19 107.30 108.12 112.80 123.01 * * * * 52 ASP 52 1.305 1.210 1.461 1.507 1.448 121.17 113.09 120.43 108.98 108.96 112.30 126.39 +* * *** * +* * ** *** 53 GLY 53 1.272 1.234 1.526 - 1.476 127.14 113.85 121.91 - 115.44 - 124.22 **** +* +*** * * **** 54 ASP 54 1.282 1.236 1.527 1.534 1.447 126.40 116.04 119.99 108.94 109.54 109.98 123.93 *** +** *** 55 ASP 55 1.330 1.227 1.536 1.533 1.493 125.34 117.63 119.54 110.19 116.34 112.24 122.82 +* ** +* * ** 56 GLN 56 1.317 1.233 1.511 1.504 1.464 122.35 113.41 122.55 111.39 114.54 112.26 124.04 * * * * * * 57 LEU 57 1.282 1.235 1.515 1.562 1.442 123.37 116.09 120.63 113.84 109.29 109.25 123.24 *** +* +* *** 58 LYS 58 1.316 1.230 1.511 1.531 1.454 121.62 115.47 121.42 109.90 110.19 110.57 123.11 59 GLY 59 1.294 1.244 1.480 - 1.429 121.23 116.22 120.15 - 110.66 - 123.61 ** +* * ** 60 GLU 60 1.301 1.240 1.478 1.542 1.421 121.23 115.71 120.62 107.58 108.56 113.44 123.64 +* ** +* * +* ** 61 LEU 61 1.288 1.222 1.499 1.526 1.438 120.48 114.47 121.26 113.20 109.22 110.52 124.24 +** * * +* +** 62 THR 62 1.269 1.234 1.575 1.566 1.462 124.48 118.22 120.68 112.19 113.95 110.18 121.05 **** ** +* * * * **** 63 ASP 63 1.333 1.217 1.493 1.524 1.479 120.27 116.54 120.66 106.27 111.33 113.49 122.79 +* * ** +* ** 64 GLY 64 1.286 1.220 1.498 - 1.442 120.42 115.83 120.83 - 111.14 - 123.34 *** * *** 65 ALA 65 1.326 1.228 1.525 1.515 1.461 122.62 115.21 121.60 110.24 110.21 110.06 123.18 66 LYS 66 1.301 1.246 1.511 1.534 1.429 123.47 117.54 119.77 110.86 107.77 110.86 122.68 ** +* * ** 67 SER 67 1.299 1.247 1.485 1.508 1.394 120.49 114.09 121.74 110.23 110.55 109.99 124.17 ** +* * *** * *** 68 LEU 68 1.275 1.222 1.512 1.511 1.423 123.05 115.97 120.86 113.14 110.71 108.34 123.05 +*** +* +* * +*** 69 LYS 69 1.318 1.244 1.521 1.524 1.449 121.79 115.95 120.75 109.68 110.88 110.74 123.28 70 ASP 70 1.327 1.228 1.509 1.516 1.465 121.71 114.72 121.63 109.64 109.58 110.75 123.62 71 LEU 71 1.310 1.224 1.517 1.522 1.462 122.73 116.68 120.47 108.65 111.67 110.79 122.85 * * 72 GLY 72 1.313 1.220 1.494 - 1.436 120.46 115.98 120.85 - 111.91 - 123.17 * * * Residue-by-residue listing for refined_13 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 ----------------------------------------------------------------------------------------------------------------------------------- 73 VAL 73 1.305 1.235 1.517 1.540 1.433 122.01 115.32 121.45 109.12 107.09 111.38 123.07 +* * * +* 74 ARG 74 1.289 1.230 1.510 1.542 1.433 122.43 118.29 119.42 111.78 107.78 108.27 122.28 +** * * * * +** 75 ASP 75 1.312 1.237 1.495 1.523 1.456 119.69 114.43 121.54 110.52 111.20 113.65 124.02 * * * +* +* 76 GLY 76 1.287 1.235 1.513 - 1.450 121.23 115.83 121.01 - 111.81 - 123.15 *** *** 77 TYR 77 1.310 1.238 1.500 1.524 1.444 122.63 115.59 121.40 110.84 112.25 111.84 122.99 * * * 78 ARG 78 1.302 1.225 1.514 1.533 1.426 121.01 115.84 120.99 111.41 109.40 110.89 123.16 +* +* +* 79 ILE 79 1.289 1.221 1.513 1.561 1.445 122.93 116.20 120.80 109.54 109.98 111.61 122.97 +** +** 80 HIS 80 1.286 1.223 1.521 1.527 1.424 122.28 116.55 120.56 110.45 109.93 109.91 122.89 *** +* *** 81 ALA 81 1.297 1.235 1.510 1.522 1.430 121.70 116.91 120.31 110.79 108.21 110.36 122.73 ** * * ** 82 VAL 82 1.292 1.254 1.519 1.552 1.427 121.23 116.09 120.84 110.99 109.60 110.35 123.02 +** * +* +** 83 ASP 83 1.304 1.232 1.514 1.522 1.401 121.65 116.12 121.28 109.53 108.69 110.53 122.51 +* *** *** 84 VAL 84 1.284 1.224 1.537 1.565 1.442 121.61 115.57 122.05 110.36 107.66 110.40 122.33 *** * *** 85 THR 85 1.323 1.237 1.530 1.561 1.448 121.66 116.26 121.00 111.10 111.25 111.12 122.72 86 GLY 86 1.313 1.235 1.505 - 1.446 120.02 115.51 121.05 - 111.51 - 123.43 * * 87 GLY 87 1.329 1.231 1.513 - 1.449 120.85 115.53 121.21 - 110.84 - 123.26 88 ASN 88 1.316 1.224 1.505 1.547 1.445 122.40 115.74 120.35 109.16 110.01 111.99 123.88 89 GLU 89 1.327 1.233 1.536 1.538 1.475 124.64 116.92 120.60 109.60 111.74 111.00 122.46 +* +* 90 ASP 90 1.316 - 1.510 1.531 1.453 121.05 - - 111.03 111.28 111.69 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *4.6* +*** *** ** *** +*** +* * ** ** +** ** *4.6* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_13 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 1.264 1.334 1.305 .016 *4.6* +* C-N (Pro) 1.341 .016 2 1.346 1.348 1.347 .001 C-O C-O 1.231 .020 89 1.157 1.254 1.231 .011 +*** * CA-C CH1E-C (except Gly) 1.525 .021 81 1.461 1.575 1.517 .017 *** ** CH2G*-C (Gly) 1.516 .018 9 1.480 1.526 1.507 .013 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 4 1.515 1.523 1.519 .004 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.521 1.573 1.555 .014 * CH1E-CH2E (the rest) 1.530 .020 59 1.482 1.562 1.529 .015 ** +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 79 1.394 1.493 1.443 .018 *** +* NH1-CH2G* (Gly) 1.451 .016 9 1.429 1.476 1.447 .012 * +* N-CH1E (Pro) 1.466 .015 2 1.463 1.476 1.470 .006 ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_13 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 78 113.09 118.29 116.11 1.07 +* * CH2G*-C-NH1 (Gly) 116.4 2.1 9 113.85 116.50 115.71 .72 * CH1E-C-N (Pro) 116.9 1.5 2 116.00 116.27 116.13 .13 O-C-N O-C-NH1 (except Pro) 123.0 1.6 87 121.05 126.39 123.09 .66 * ** O-C-N (Pro) 122.0 1.4 2 122.63 123.10 122.87 .24 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 78 119.47 126.40 122.16 1.24 * +** C-NH1-CH2G* (Gly) 120.6 1.7 9 119.92 127.14 121.39 2.09 +*** C-N-CH1E (Pro) 122.6 5.0 2 122.85 123.51 123.18 .33 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 80 119.38 122.55 120.81 .64 * CH2G*-C-O (Gly) 120.8 2.1 9 120.15 121.91 120.94 .44 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 4 110.24 111.73 110.83 .55 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 107.73 112.93 110.02 1.41 +* CH2E-CH1E-C (the rest) 110.1 1.9 59 106.27 113.84 110.19 1.78 ** +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 79 104.24 116.34 110.10 1.92 ** +* NH1-CH2G*-C (Gly) 112.5 2.9 9 110.66 115.44 111.93 1.33 * N-CH1E-C (Pro) 111.8 2.5 2 111.47 114.10 112.79 1.32 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 4 109.79 110.41 110.15 .25 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 109.28 113.24 111.11 1.04 * * N-CH1E-CH2E (Pro) 103.0 1.1 2 104.02 104.06 104.04 .02 NH1-CH1E-CH2E (the rest) 110.5 1.7 57 106.81 115.59 110.67 1.72 ** +** ------------------------------------------------------------------------------------------------------------- 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_13 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] 68 88.3% Residues in additional allowed regions [a,b,l,p] 8 10.4% Residues in generously allowed regions [~a,~b,~l,~p] 0 .0% Residues in disallowed regions [XX] 1 1.3% ---- ------ 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 88.3 83.8 10.0 .5 Inside b. Omega angle st dev 89 3.6 6.0 3.0 -.8 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 81 1.7 3.1 1.6 -.9 Inside e. H-bond energy st dev 54 1.0 .8 .2 .9 Inside 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 14 8.4 18.1 6.5 -1.5 BETTER b. Chi-1 trans st dev 31 5.0 19.0 5.3 -2.6 BETTER c. Chi-1 gauche plus st dev 30 10.7 17.5 4.9 -1.4 BETTER d. Chi-1 pooled st dev 75 8.7 18.2 4.8 -1.9 BETTER e. Chi-2 trans st dev 20 7.0 20.4 5.0 -2.7 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% 88.3 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 11.3 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .98 3 Residue-by-residue listing for refined_13 Page 12 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.37 Chi1-chi2 distribution -.25 Chi1 only -.29 Chi3 & chi4 .49 Omega -.03 ------ -.13 ===== Main-chain covalent forces:- Main-chain bond lengths -.33 Main-chain bond angles .36 ------ .07 ===== OVERALL AVERAGE -.07 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.