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 GLU 1 - - - -57.8 180.3 - - - - - - 179.0 - 35.8 - 2 ALA 2 B - - - - - - - - - - 176.6 - 34.5 - 3 GLU 3 b - 215.6 - - - - - - - - 185.8 - 34.1 - +* +* 4 VAL 4 t B - 184.2 - - - - - - - - 174.2 - 35.1 - 5 HIS 5 T b - 174.8 - - - - - - - - 179.8 - 31.8 - 6 ASN 6 T A - 181.9 - - - - - - - - 178.7 -1.8 35.1 - 7 GLN 7 t b - - -56.6 - - - - - - - 178.6 -.5 35.7 - ** ** 8 LEU 8 E B 55.9 - - 166.6 - - - - - - 181.5 -1.6 31.1 - 9 GLU 9 E B - - -57.2 - - - - - - - 180.7 - 33.8 - 10 ILE 10 E B - - -56.3 179.8 - - - - - - 173.6 -2.8 35.3 - * * * 11 LYS 11 E B 66.4 - - 174.0 - - - - - - 182.6 -3.1 32.4 - * * 12 PHE 12 E B - - -55.9 - - - - - - - 179.5 -.8 35.0 - +* +* 13 ARG 13 E B - 180.1 - 171.3 - - - - - - 182.3 -2.9 32.1 - * * 14 LEU 14 e B - - -73.5 - - - - - - - 181.4 -3.5 34.5 - +* +* 15 THR 15 T A - 185.0 - - - - - - - - 181.6 - 34.2 - 16 ASP 16 T A 65.3 - - - - - - - - - 176.9 - 33.7 - 17 GLY 17 t - - - - - - - - - - - 175.5 -1.6 - - 18 SER 18 e B - - -59.5 - - - - - - - 184.0 - 34.2 - 19 ASP 19 E B 57.0 - - - - - - - - - 181.3 - 32.3 - 20 ILE 20 E B - - -57.2 178.4 - - - - - - 183.4 -2.8 35.5 - * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 21 GLY 21 E - - - - - - - - - - - 182.1 - - - 22 PRO 22 E - - - - - -70.4 - - - - - 175.0 - 38.4 - * * 23 LYS 23 E B - - -64.6 - - - - - - - 178.7 -2.2 33.9 - 24 ALA 24 E B - - - - - - - - - - 178.6 - 33.5 - 25 PHE 25 E B - - -59.7 - - - - - - - 174.3 -3.7 35.7 - ** ** 26 PRO 26 t - - - - - -60.9 - - - - - 178.0 - 38.9 - * * 27 ASP 27 T A 65.3 - - - - - - - - - 178.9 - 33.5 - 28 ALA 28 T A - - - - - - - - - - 176.5 - 33.7 - 29 THR 29 t B - - -62.8 - - - - - - - 182.6 -2.1 33.5 - 30 THR 30 h B 59.6 - - - - - - - - - 174.8 - 35.2 - 31 VAL 31 H A - 177.8 - - - -66.2 -26.4 - - - 176.4 -2.5 34.2 - * * 32 SER 32 H A - - -56.0 - - -63.3 -49.4 - - - 179.8 -1.1 34.9 - * * 33 ALA 33 H A - - - - - -71.2 -23.2 - - - 176.4 - 33.7 - * * 34 LEU 34 H A - 177.6 - - - -63.4 -42.7 - - - 176.4 -1.5 35.8 - 35 LYS 35 H A - - -68.3 181.4 - -72.0 -35.2 - - - 178.2 -1.7 33.5 - 36 GLU 36 H A - - -58.8 - - -56.8 -37.4 - - - 178.0 -1.7 35.0 - 37 THR 37 H A - - -56.4 - - -65.0 -43.9 - - - 179.5 -1.7 34.4 - 38 VAL 38 H A - 180.6 - - - -60.0 -51.8 - - - 181.7 -1.3 35.2 - * * 39 ILE 39 H A - - -56.7 177.8 - -57.6 -32.5 - - - 181.2 -3.0 34.2 - * * 40 SER 40 H A - - -58.1 - - -69.9 -39.1 - - - 183.5 -1.4 33.6 - 41 GLU 41 H A 57.5 - - 182.2 - -100.1 -24.8 - - - 178.7 -1.5 33.3 - +** * +** 42 TRP 42 h B - 186.3 - - - - - - - - 176.5 -3.2 35.4 - +* +* 43 PRO 43 t - - - - - -59.2 - - - - - 184.4 - 38.9 - * * 44 ARG 44 T A - 185.9 - 180.8 - - - - - - 178.2 -.5 33.4 - +* +* 45 GLU 45 T A - 179.0 - 181.6 - - - - - - 186.4 - 35.0 - * * 46 LYS 46 t b - 189.0 - 175.9 - - - - - - 176.4 -1.2 33.7 - * * 47 GLU 47 T B 55.2 - - - - - - - - - 182.1 - 31.7 - 48 ASN 48 T l - - -68.0 - - - - - - - 178.2 - 31.1 - 49 GLY 49 t - - - - - - - - - - - 179.1 -.7 - - +* +* 50 PRO 50 - - - - - -60.2 - - - - - 177.0 - 39.5 - +* +* 51 LYS 51 a - - -48.8 173.5 - - - - - - 180.3 - 36.8 - * * 52 THR 52 g B 60.2 - - - - - - - - - 183.8 - 33.6 - 53 VAL 53 G A - - -64.1 - - - - - - - 183.4 - 35.2 - 54 LYS 54 G A - - -53.4 176.0 - - - - - - 190.2 - 37.0 - +* +* 55 GLU 55 e A - - -55.4 165.1 - - - - - - 181.1 -1.9 35.6 - 56 VAL 56 E B - 182.6 - - - - - - - - 174.8 -1.0 35.7 - * * 57 LYS 57 E B - - -76.0 - - - - - - - 179.5 -1.6 33.8 - 58 LEU 58 E B - - -63.2 - - - - - - - 178.1 - 33.3 - 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 ----------------------------------------------------------------------------------------------------------------------------------- 59 ILE 59 E B - - -66.7 - - - - - - - 176.3 -3.3 34.5 - +* +* 60 SER 60 E B 58.9 - - - - - - - - - 176.8 -3.4 34.9 - +* +* 61 ALA 61 T l - - - - - - - - - - 180.2 - 32.8 - 62 GLY 62 T - - - - - - - - - - - 176.7 - - - 63 LYS 63 E B - - -73.8 - - - - - - - 180.0 -1.0 36.2 - * * 64 VAL 64 E B - 184.2 - - - - - - - - 178.3 - 34.8 - 65 LEU 65 e B - - -71.8 - - - - - - - 177.2 -3.4 32.7 - +* +* 66 GLU 66 t B - 180.6 - 175.1 - - - - - - 188.6 -.5 35.2 - * ** ** 67 ASN 67 T A - - -63.7 - - - - - - - 183.6 - 32.4 - 68 SER 68 T A - - -55.2 - - - - - - - 182.8 - 34.2 - 69 LYS 69 t B - - -64.0 - - - - - - - 188.9 -1.7 31.3 - +* +* 70 THR 70 B B - - -40.8 - - - - - - - 180.2 - 36.8 - +* +* 71 VAL 71 G A - 176.6 - - - - - - - - 174.0 -2.8 32.9 - * * * 72 LYS 72 G A - 173.2 - - - - - - - - 182.7 -2.2 34.5 - 73 ASP 73 G A - - -63.7 - - - - - - - 185.3 -1.7 34.5 - 74 TYR 74 g A - - -59.3 - - - - - - - 180.7 -1.5 34.0 - 75 ARG 75 t B 62.9 - - 179.1 - - - - - - 178.0 -2.0 34.4 - 76 SER 76 B - - -58.5 - - - - - - - 176.9 - 35.8 - 77 PRO 77 - - - - - -47.3 - - - - - 184.6 - 38.5 - +* * +* 78 VAL 78 b - 184.3 - - - - - - - - 175.8 - 32.6 - 79 SER 79 B - 185.5 - - - - - - - - 179.9 -2.0 34.9 - 80 ASN 80 b 59.2 - - - - - - - - - 178.6 - 31.9 - 81 LEU 81 b - - -61.3 179.2 - - - - - - 179.9 -1.1 36.8 - * * 82 ALA 82 S a - - - - - - - - - - 182.9 - 34.9 - 83 GLY 83 - - - - - - - - - - - 183.4 - - - 84 ALA 84 B - - - - - - - - - - 177.1 - 33.8 - 85 VAL 85 B - 180.1 - - - - - - - - 185.4 - 34.7 - 86 THR 86 E B - - -50.0 - - - - - - - 183.8 -3.3 35.9 - * +* +* 87 THR 87 E B - - -51.6 - - - - - - - 174.0 - 35.2 - * * * 88 MET 88 E B - - -89.3 - - - - - - - 181.0 -2.7 34.0 - +* +* 89 HIS 89 E B - 183.1 - - - - - - - - 183.5 -3.0 34.8 - * * 90 VAL 90 E B 64.2 - - - - - - - - - 176.2 -3.1 31.9 - * * 91 ILE 91 E B - - -70.9 - - - - - - - 183.8 -2.8 33.8 - 92 ILE 92 E B - - -71.8 - - - - - - - 175.0 -.5 32.9 - +* +* 93 GLN 93 e B - - -66.6 178.3 - - - - - - 175.8 -.9 34.0 - * * 94 ALA 94 B - - - - - - - - - - 178.0 - 34.5 - 95 PRO 95 - - - - - -36.1 - - - - - 186.3 - 38.8 - +** * * +** 96 VAL 96 S A - 181.1 - - - - - - - - 178.3 - 33.1 - 97 THR 97 S b - - -55.0 - - - - - - - 176.0 - 33.7 - 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 ----------------------------------------------------------------------------------------------------------------------------------- 98 GLU 98 B - 178.3 - 183.0 - - - - - - 178.0 -1.0 33.2 - * * 99 LYS 99 b - 185.1 - 175.3 - - - - - - 185.5 -.6 32.0 - +* +* 100 GLU 100 a 54.5 - - 187.3 - - - - - - 177.1 - 33.6 - 101 LYS 101 - - 176.3 - - - - - - - - - - 33.7 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: +* +* +** +** * +* ** +* +** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 60.1 182.6 -61.4 177.4 -55.7 -67.8 -37.0 - - - 179.8 -2.0 34.4 Standard deviations: 4.0 7.8 8.6 5.2 12.1 11.9 9.7 - - - 3.6 .9 1.7 Numbers of values: 14 26 42 22 6 11 11 0 0 0 100 52 96 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 GLU 1 - 1.233 1.499 1.512 1.459 - 116.18 120.44 107.43 109.28 111.19 123.38 * * * 2 ALA 2 1.306 1.243 1.515 1.521 1.433 121.93 116.15 120.33 110.26 109.97 110.31 123.50 +* * +* 3 GLU 3 1.314 1.238 1.520 1.546 1.443 123.88 117.28 119.90 111.46 105.57 111.19 122.82 * * ** ** 4 VAL 4 1.294 1.222 1.524 1.566 1.448 121.71 117.16 120.69 109.56 109.85 110.55 122.13 ** ** 5 HIS 5 1.311 1.229 1.521 1.554 1.442 120.71 114.95 121.59 112.93 108.78 112.20 123.20 * * * * * 6 ASN 6 1.311 1.233 1.505 1.538 1.451 122.25 114.77 121.78 109.96 108.15 110.36 123.43 * * * 7 GLN 7 1.307 1.233 1.515 1.513 1.421 122.96 117.05 120.13 110.00 109.11 109.11 122.82 +* +* +* 8 LEU 8 1.313 1.224 1.514 1.551 1.442 120.58 117.26 120.57 111.28 110.98 113.89 122.17 * * +* +* 9 GLU 9 1.316 1.242 1.506 1.542 1.431 120.48 115.36 121.11 108.44 109.30 113.53 123.53 * +* +* 10 ILE 10 1.297 1.238 1.507 1.569 1.434 122.67 116.10 120.61 108.78 108.99 111.49 123.24 ** * * ** 11 LYS 11 1.293 1.245 1.516 1.532 1.436 121.21 116.30 120.60 110.65 109.24 113.21 123.10 +** * +* +** 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 PHE 12 1.300 1.229 1.505 1.532 1.442 121.58 116.65 120.45 109.77 109.60 110.25 122.90 ** ** 13 ARG 13 1.304 1.232 1.506 1.531 1.436 121.07 114.72 121.28 112.47 110.24 111.55 124.00 +* * * +* 14 LEU 14 1.303 1.238 1.524 1.551 1.444 124.33 114.93 121.37 109.21 111.70 110.97 123.65 +* * * +* 15 THR 15 1.312 1.233 1.541 1.561 1.444 123.60 115.76 121.03 110.89 111.31 109.87 123.17 * * * 16 ASP 16 1.321 1.224 1.527 1.533 1.468 122.78 116.38 120.85 110.10 111.63 110.95 122.77 17 GLY 17 1.317 1.230 1.514 - 1.445 121.11 117.36 120.11 - 114.38 - 122.53 18 SER 18 1.308 1.218 1.519 1.519 1.447 120.24 117.72 120.10 111.13 108.49 110.10 122.17 +* +* 19 ASP 19 1.298 1.235 1.513 1.535 1.428 121.33 115.02 121.40 112.04 112.73 110.82 123.59 ** +* * ** 20 ILE 20 1.310 1.232 1.517 1.570 1.450 123.64 116.12 119.50 109.18 107.92 110.97 124.37 * * * * * 21 GLY 21 1.332 1.243 1.529 - 1.458 123.55 116.66 120.70 - 114.94 - 122.64 +* +* 22 PRO 22 1.344 1.234 1.528 1.526 1.466 124.07 115.17 121.34 109.53 114.53 104.07 123.46 * * * * 23 LYS 23 1.315 1.220 1.486 1.544 1.460 123.62 117.15 119.60 107.29 107.80 115.02 123.25 +* * * * +** +** 24 ALA 24 1.297 1.237 1.512 1.519 1.445 120.41 116.00 120.94 110.50 109.58 111.50 123.04 ** ** 25 PHE 25 1.294 1.228 1.495 1.529 1.433 122.77 117.58 120.32 107.70 108.02 111.86 122.00 ** * * * * ** 26 PRO 26 1.306 1.234 1.522 1.527 1.449 122.14 116.33 120.84 109.33 112.04 104.23 122.83 ** * * ** 27 ASP 27 1.323 1.227 1.531 1.541 1.463 121.58 115.85 120.71 109.97 110.28 111.84 123.44 28 ALA 28 1.334 1.241 1.538 1.516 1.452 122.90 117.02 120.50 110.39 112.15 110.34 122.47 29 THR 29 1.321 1.230 1.536 1.544 1.453 121.55 116.69 120.73 111.16 110.37 110.67 122.55 30 THR 30 1.310 1.235 1.524 1.534 1.434 121.51 116.11 120.84 108.65 111.62 110.44 123.05 * * * 31 VAL 31 1.325 1.235 1.535 1.551 1.462 122.44 115.53 121.51 110.54 108.96 110.80 122.94 32 SER 32 1.320 1.230 1.543 1.526 1.439 121.75 116.23 120.82 110.63 109.33 109.39 122.85 * * 33 ALA 33 1.338 1.247 1.528 1.506 1.467 122.41 115.36 121.40 110.52 111.20 110.34 123.24 34 LEU 34 1.314 1.230 1.540 1.528 1.409 123.69 116.04 121.04 112.32 108.52 106.81 122.85 * +** * * ** +** 35 LYS 35 1.335 1.226 1.507 1.510 1.450 121.77 116.70 120.00 109.44 111.53 111.90 123.30 * * 36 GLU 36 1.334 1.232 1.525 1.528 1.461 122.16 115.57 121.19 109.24 109.67 110.46 123.23 37 THR 37 1.323 1.236 1.546 1.550 1.446 122.42 115.85 120.88 110.59 109.89 110.20 123.18 * * 38 VAL 38 1.338 1.217 1.521 1.561 1.463 122.95 115.50 120.87 108.55 109.72 111.28 123.56 39 ILE 39 1.322 1.230 1.532 1.554 1.475 123.51 116.07 121.18 109.52 111.24 111.05 122.75 * * 40 SER 40 1.308 1.240 1.546 1.525 1.437 121.75 117.70 120.03 110.98 112.50 109.88 122.25 +* * +* 41 GLU 41 1.333 1.238 1.525 1.492 1.435 121.39 116.26 120.83 110.79 114.22 109.61 122.89 +* * * +* 42 TRP 42 1.288 1.234 1.524 1.542 1.454 122.05 118.61 119.55 109.94 108.64 109.71 121.80 +** * +** 43 PRO 43 1.346 1.224 1.523 1.529 1.460 122.11 116.54 120.66 109.83 110.79 103.96 122.80 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 ----------------------------------------------------------------------------------------------------------------------------------- 44 ARG 44 1.314 1.227 1.530 1.526 1.455 121.71 115.77 121.29 111.38 110.89 110.31 122.93 * * 45 GLU 45 1.313 1.239 1.543 1.537 1.452 122.54 116.29 120.26 110.05 111.11 109.30 123.40 * * 46 LYS 46 1.336 1.234 1.528 1.534 1.461 122.82 115.87 121.43 109.66 112.77 111.05 122.70 47 GLU 47 1.305 1.236 1.510 1.543 1.417 121.69 116.22 120.32 111.53 110.12 113.27 123.45 +* ** +* ** 48 ASN 48 1.334 1.231 1.516 1.554 1.485 123.45 115.03 121.73 111.86 111.15 113.08 123.22 * * +* +* 49 GLY 49 1.303 1.250 1.498 - 1.406 122.61 117.82 119.37 - 109.57 - 122.80 +* +** * * +** 50 PRO 50 1.332 1.235 1.518 1.526 1.465 123.72 115.12 121.16 109.08 113.34 103.28 123.71 * * * 51 LYS 51 1.316 1.226 1.513 1.539 1.453 123.57 114.30 121.91 107.32 105.91 110.77 123.79 * * +* +* 52 THR 52 1.327 1.240 1.555 1.545 1.438 123.71 116.94 120.20 110.85 110.72 110.75 122.85 * * * * 53 VAL 53 1.352 1.240 1.534 1.550 1.454 125.40 116.12 120.68 108.23 113.85 110.31 123.19 +* ** ** 54 LYS 54 1.316 1.219 1.511 1.531 1.456 123.02 115.07 121.57 107.64 109.90 109.17 123.31 * * 55 GLU 55 1.300 1.237 1.527 1.513 1.445 122.56 115.94 121.24 111.73 111.78 106.47 122.80 ** ** ** 56 VAL 56 1.316 1.227 1.529 1.566 1.449 122.03 117.03 120.27 108.27 109.31 111.04 122.65 57 LYS 57 1.312 1.230 1.527 1.547 1.450 121.98 117.11 120.06 109.64 109.79 112.01 122.83 * * 58 LEU 58 1.324 1.227 1.519 1.560 1.465 121.42 116.07 120.64 109.23 110.35 113.16 123.26 * +* +* 59 ILE 59 1.311 1.232 1.536 1.581 1.448 123.64 116.35 120.85 109.33 109.77 111.79 122.78 * +* * +* 60 SER 60 1.309 1.241 1.519 1.528 1.428 122.37 116.43 119.79 110.29 109.29 110.02 123.67 * +* +* 61 ALA 61 1.330 1.240 1.541 1.531 1.482 123.90 116.37 120.99 111.10 112.84 110.53 122.57 * * * 62 GLY 62 1.313 1.222 1.520 - 1.450 120.78 117.03 120.48 - 113.18 - 122.45 * * 63 LYS 63 1.314 1.227 1.514 1.517 1.425 123.30 117.17 119.79 109.41 108.86 108.93 123.03 * +* +* 64 VAL 64 1.311 1.236 1.528 1.560 1.454 121.38 116.92 120.32 109.06 109.35 111.54 122.75 * * 65 LEU 65 1.310 1.240 1.513 1.542 1.422 121.70 114.84 121.33 110.49 111.18 112.53 123.82 * +* * +* 66 GLU 66 1.299 1.236 1.529 1.526 1.435 123.93 116.05 120.35 112.12 107.75 107.93 123.60 ** * * * * +* ** 67 ASN 67 1.323 1.237 1.517 1.530 1.479 123.63 116.79 120.15 109.73 115.17 111.65 123.06 * * * * 68 SER 68 1.312 1.236 1.528 1.523 1.462 121.93 116.06 121.09 110.45 112.55 109.55 122.84 * * 69 LYS 69 1.295 1.245 1.510 1.508 1.416 121.86 115.70 121.22 113.94 111.96 110.39 123.07 ** * ** ** ** 70 THR 70 1.294 1.220 1.538 1.531 1.423 121.63 117.73 119.69 110.63 109.19 106.85 122.58 ** +* +** +** 71 VAL 71 1.332 1.240 1.537 1.564 1.482 122.13 114.78 121.66 110.92 109.94 111.93 123.52 * * 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 LYS 72 1.323 1.228 1.534 1.555 1.449 124.38 116.16 120.77 112.15 111.55 108.08 123.06 * * * * * 73 ASP 73 1.308 1.223 1.528 1.526 1.440 123.39 117.34 120.45 110.27 112.96 109.24 122.21 +* +* 74 TYR 74 1.319 1.242 1.519 1.524 1.452 121.25 116.67 120.50 111.06 113.07 109.18 122.82 75 ARG 75 1.316 1.241 1.539 1.523 1.421 122.23 115.40 121.34 110.78 111.39 109.52 123.24 +* +* 76 SER 76 1.302 1.238 1.551 1.530 1.440 123.17 118.62 119.35 111.21 109.79 107.40 121.98 +* * * +* +* 77 PRO 77 1.373 1.245 1.541 1.543 1.481 123.50 116.14 121.01 110.15 112.96 103.73 122.83 ** ** 78 VAL 78 1.322 1.233 1.510 1.532 1.443 121.93 113.83 122.48 109.84 111.34 112.94 123.50 * * 79 SER 79 1.261 1.244 1.527 1.541 1.417 122.82 116.94 120.33 111.40 107.52 109.60 122.69 *4.9* ** * *4.9* 80 ASN 80 1.309 1.231 1.524 1.552 1.454 121.29 115.81 121.84 110.91 111.17 113.04 122.30 * * * * 81 LEU 81 1.298 1.229 1.520 1.497 1.385 122.90 116.89 120.37 110.51 109.13 106.92 122.72 ** +* +*** ** +*** 82 ALA 82 1.302 1.240 1.531 1.512 1.437 122.65 115.90 121.15 110.54 110.31 109.07 122.93 +* * +* 83 GLY 83 1.320 1.232 1.496 - 1.435 121.01 116.20 120.75 - 109.65 - 123.00 * * * 84 ALA 84 1.307 1.243 1.505 1.520 1.440 121.22 115.53 120.92 110.59 111.40 110.58 123.55 +* +* 85 VAL 85 1.309 1.235 1.515 1.556 1.434 121.98 116.01 120.85 109.70 107.78 111.60 123.14 * * * * 86 THR 86 1.287 1.224 1.519 1.531 1.417 121.98 117.49 120.30 110.68 107.79 108.58 122.16 +** ** * +* +** 87 THR 87 1.292 1.232 1.522 1.534 1.423 119.80 115.97 120.99 109.33 111.28 110.00 123.04 +** +* * +** 88 MET 88 1.307 1.237 1.498 1.543 1.445 121.97 115.91 120.71 109.80 108.10 112.30 123.35 +* * * * +* 89 HIS 89 1.295 1.222 1.505 1.526 1.430 121.65 116.40 120.69 110.87 108.47 109.90 122.91 ** * ** 90 VAL 90 1.284 1.241 1.509 1.564 1.428 120.56 113.75 122.22 111.67 111.75 112.40 123.98 *** +* * * *** 91 ILE 91 1.282 1.243 1.505 1.547 1.415 123.91 115.09 121.33 111.89 107.98 110.76 123.55 *** ** * * * *** 92 ILE 92 1.291 1.240 1.511 1.579 1.422 122.25 115.37 121.31 110.99 110.77 112.32 123.26 +** * +* +** 93 GLN 93 1.303 1.231 1.495 1.539 1.436 121.76 115.28 120.69 109.22 109.03 112.63 124.03 +* * * * +* 94 ALA 94 1.285 1.245 1.518 1.531 1.435 123.65 119.06 118.29 111.54 106.61 110.03 122.44 *** * * * * +* *** 95 PRO 95 1.366 1.250 1.543 1.512 1.477 123.70 115.30 121.11 110.27 113.63 102.61 123.58 +* * * +* 96 VAL 96 1.325 1.237 1.521 1.548 1.464 123.25 116.75 120.78 110.03 112.06 111.88 122.47 97 THR 97 1.295 1.231 1.529 1.546 1.424 120.23 116.26 120.86 110.49 110.15 111.47 122.77 ** +* ** 98 GLU 98 1.314 1.234 1.506 1.535 1.441 121.30 115.78 120.98 109.55 109.55 113.14 123.24 * +* +* 99 LYS 99 1.287 1.241 1.506 1.543 1.413 122.19 114.41 121.61 113.43 107.68 112.02 123.73 +** ** +* * +** 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 ----------------------------------------------------------------------------------------------------------------------------------- 100 GLU 100 1.314 1.240 1.516 1.536 1.439 122.59 116.43 120.35 111.56 112.18 109.70 123.23 * * 101 LYS 101 1.320 - 1.513 1.542 1.445 121.25 - - 111.05 108.26 111.42 - * * ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *4.9* +* +* +*** ** * * ** ** +** * *4.9* ----------------------------------------------------------------------------------------------------------------------------------- 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 94 1.261 1.352 1.311 .015 *4.9* +* * C-N (Pro) 1.341 .016 6 1.306 1.373 1.345 .022 ** ** C-O C-O 1.231 .020 100 1.217 1.250 1.234 .007 CA-C CH1E-C (except Gly) 1.525 .021 96 1.486 1.555 1.522 .013 +* * CH2G*-C (Gly) 1.516 .018 5 1.496 1.529 1.512 .013 * CA-CB CH1E-CH3E (Ala) 1.521 .033 8 1.506 1.531 1.520 .008 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 26 1.531 1.581 1.554 .014 +* CH1E-CH2E (the rest) 1.530 .020 62 1.492 1.560 1.532 .014 +* * N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.385 1.485 1.443 .018 +*** * NH1-CH2G* (Gly) 1.451 .016 5 1.406 1.458 1.439 .018 +** N-CH1E (Pro) 1.466 .015 6 1.449 1.481 1.466 .010 * ------------------------------------------------------------------------------------------------------------- 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 89 113.75 119.06 116.18 .98 * * CH2G*-C-NH1 (Gly) 116.4 2.1 5 116.20 117.82 117.01 .56 CH1E-C-N (Pro) 116.9 1.5 6 115.12 116.54 115.77 .58 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 94 121.80 124.37 123.02 .50 O-C-N (Pro) 122.0 1.4 6 122.80 123.71 123.20 .39 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 119.80 125.40 122.30 1.08 * ** C-NH1-CH2G* (Gly) 120.6 1.7 5 120.78 123.55 121.81 1.08 +* C-N-CH1E (Pro) 122.6 5.0 6 122.11 124.07 123.21 .78 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 95 118.29 122.48 120.77 .66 * CH2G*-C-O (Gly) 120.8 2.1 5 119.37 120.75 120.28 .51 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 8 110.26 111.54 110.68 .40 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 26 108.23 111.89 109.97 1.03 * CH2E-CH1E-C (the rest) 110.1 1.9 62 107.29 113.94 110.38 1.39 * ** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 105.57 115.17 110.14 1.80 ** * NH1-CH2G*-C (Gly) 112.5 2.9 5 109.57 114.94 112.34 2.30 * N-CH1E-C (Pro) 111.8 2.5 6 110.79 114.53 112.88 1.20 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 8 109.07 111.50 110.34 .63 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 26 106.85 112.94 110.90 1.21 +** N-CH1E-CH2E (Pro) 103.0 1.1 6 102.61 104.23 103.65 .55 * NH1-CH1E-CH2E (the rest) 110.5 1.7 56 106.47 115.02 110.70 1.86 ** +** ------------------------------------------------------------------------------------------------------------- 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] 74 84.1% Residues in additional allowed regions [a,b,l,p] 14 15.9% Residues in generously allowed regions [~a,~b,~l,~p] 0 .0% 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 5 Number of proline residues 6 ---- Total number of residues 101 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 84.1 83.8 10.0 .0 Inside b. Omega angle st dev 100 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 96 1.7 3.1 1.6 -.9 Inside e. H-bond energy st dev 52 .9 .8 .2 .7 Inside f. Overall G-factor 101 .0 -.4 .3 1.2 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 4.0 18.1 6.5 -2.2 BETTER b. Chi-1 trans st dev 26 7.8 19.0 5.3 -2.1 BETTER c. Chi-1 gauche plus st dev 42 8.6 17.5 4.9 -1.8 BETTER d. Chi-1 pooled st dev 82 8.6 18.2 4.8 -2.0 BETTER e. Chi-2 trans st dev 22 5.2 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% 84.1 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 10.1 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .95 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 -.51 Chi1-chi2 distribution -.31 Chi1 only .15 Chi3 & chi4 .23 Omega -.07 ------ -.19 ===== Main-chain covalent forces:- Main-chain bond lengths -.03 Main-chain bond angles .41 ------ .23 ===== OVERALL AVERAGE -.04 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.