Residue-by-residue listing for refined_14 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 - - 179.1 - 181.5 - - - - - - 179.0 - 34.1 - 2 ALA 2 B - - - - - - - - - - 183.4 - 34.0 - 3 ASP 3 XX - 176.2 - - - - - - - - 179.2 - 30.6 - **** **** 4 THR 4 A - - -50.7 - - - - - - - 179.1 - 35.8 - * * 5 GLY 5 - - - - - - - - - - - 175.8 - - - 6 GLU 6 B 63.8 - - - - - - - - - 177.5 - 33.1 - 7 VAL 7 E B - - -62.4 - - - - - - - 182.1 -3.4 32.6 - +* +* 8 GLN 8 E B - - -62.3 178.1 - - - - - - 173.8 - 35.2 - * * 9 PHE 9 E B - 178.4 - - - - - - - - 181.6 -1.7 34.8 - 10 MET 10 E B - - -54.6 177.4 - - - - - - 170.1 - 37.0 - +* +* 11 LYS 11 E B 66.2 - - 168.0 - - - - - - 173.7 -2.1 32.4 - * * 12 PRO 12 E - - - - - -71.0 - - - - - 178.1 - 38.7 - * * 13 PHE 13 e B - 174.9 - - - - - - - - 174.7 -2.6 36.1 - 14 ILE 14 t B - - -61.6 176.9 - - - - - - 183.3 - 34.4 - 15 SER 15 T A - - -57.2 - - - - - - - 183.4 -.6 35.2 - +* +* 16 GLU 16 T A - - -61.5 185.2 - - - - - - 182.9 - 33.3 - 17 LYS 17 T a - 181.7 - - - - - - - - 186.1 -1.1 33.6 - * * * 18 SER 18 T A - - -54.1 - - - - - - - 175.9 -2.8 33.6 - * * Residue-by-residue listing for refined_14 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 T A 51.4 - - - - - - - - - 181.7 - 34.1 - 20 LYS 20 T a 57.0 - - 180.0 - - - - - - 181.4 -1.2 33.3 - * * 21 SER 21 t B - - -53.9 - - - - - - - 175.1 -1.6 36.1 - 22 LEU 22 E B - - -72.5 176.8 - - - - - - 182.3 -2.3 29.7 - * * 23 GLU 23 E B - 190.1 - - - - - - - - 182.5 - 37.6 - * * 24 ILE 24 E B - - -59.1 - - - - - - - 183.1 -1.8 33.3 - 25 PRO 25 h - - - - - -70.2 - - - - - 181.4 - 38.8 - * * 26 LEU 26 H A - - -61.2 - - -65.9 -36.1 - - - 180.2 - 34.2 - 27 GLY 27 H - - - - - - -62.4 -34.2 - - - 180.0 - - - 28 PHE 28 H A - 185.7 - - - -79.6 -33.0 - - - 177.7 - 34.1 - * * 29 ASN 29 H A - 177.7 - - - -66.0 -46.1 - - - 178.9 -1.8 34.8 - 30 GLU 30 h A - - -62.3 - - - - - - - 180.5 -3.0 33.7 - * * 31 TYR 31 T A - 184.1 - - - - - - - - 174.2 - 33.5 - 32 PHE 32 t b 61.9 - - - - - - - - - 176.0 -.8 30.5 - +* +* 33 PRO 33 - - - - - -68.7 - - - - - 180.2 - 38.5 - * * 34 ALA 34 B - - - - - - - - - - 175.0 - 35.3 - 35 PRO 35 - - - - - -51.9 - - - - - 188.2 - 38.9 - * * * * 36 PHE 36 B 66.4 - - - - - - - - - 173.9 - 33.3 - * * 37 PRO 37 - - - - - -90.0 - - - - - 179.9 - 38.9 - ** * ** 38 ILE 38 e A - - -72.1 - - - - - - - 178.1 - 31.6 - 39 THR 39 E B 48.5 - - - - - - - - - 178.4 - 33.8 - 40 VAL 40 E B - 174.1 - - - - - - - - 183.8 -2.9 34.6 - * * 41 ASP 41 E B - 188.9 - - - - - - - - 180.9 -1.7 33.6 - 42 LEU 42 E B - - -57.0 178.7 - - - - - - 187.2 -3.2 36.2 - * +* +* 43 LEU 43 E B - - -58.9 - - - - - - - 176.6 -3.2 32.6 - +* +* 44 ASP 44 e B - 174.0 - - - - - - - - 187.8 -3.0 35.6 - * * * 45 TYR 45 T A - - -37.6 - - - - - - - 182.5 - 35.8 - +* +* 46 SER 46 T A - - -58.9 - - - - - - - 176.8 - 33.0 - 47 GLY 47 t - - - - - - - - - - - 177.5 -1.6 - - 48 ARG 48 e B - - -59.0 - - - - - - - 180.8 - 32.8 - 49 SER 49 E B 50.7 - - - - - - - - - 175.1 - 33.3 - 50 TRP 50 E B - - -62.0 - - - - - - - 180.7 -3.3 35.7 - +* +* 51 THR 51 E B - - -57.2 - - - - - - - 181.8 - 33.1 - 52 VAL 52 E B 61.4 - - - - - - - - - 174.7 -2.0 34.3 - 53 ARG 53 E B - - -84.4 - - - - - - - 184.6 -1.5 31.6 - * * 54 MET 54 E B - 175.3 - 178.6 - - - - - - 171.6 -1.6 35.9 - * * 55 LYS 55 E B - 192.2 - - - - - - - - 177.8 -1.6 33.8 - Residue-by-residue listing for refined_14 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 ----------------------------------------------------------------------------------------------------------------------------------- 56 LYS 56 E B - 190.0 - - - - - - - - 187.0 - 35.4 - * * 57 ARG 57 E b - 183.6 - 181.3 - - - - - - 176.0 -1.7 34.0 - 58 GLY 58 T - - - - - - - - - - - 188.1 - - - * * 59 GLU 59 T A - - -55.7 - - - - - - - 181.3 - 35.3 - 60 LYS 60 E B - - -61.4 185.8 - - - - - - 176.6 -.9 34.6 - +* +* 61 VAL 61 E B - 177.6 - - - - - - - - 177.0 -1.0 35.1 - * * 62 PHE 62 E B - - -61.6 - - - - - - - 177.6 -2.9 34.3 - * * 63 LEU 63 E B - - -56.2 181.2 - - - - - - 184.4 -2.6 33.3 - 64 THR 64 e b - 183.5 - - - - - - - - 185.8 -.9 33.1 - * * * 65 VAL 65 T B - - -59.9 - - - - - - - 184.8 - 33.5 - 66 GLY 66 T - - - - - - - - - - - 175.4 - - - 67 TRP 67 h A - 159.8 - - - - - - - - 183.4 -1.3 34.7 - * * 68 GLU 68 H A - 179.3 - 176.6 - -61.4 -28.0 - - - 180.1 - 33.1 - * * 69 ASN 69 H A - - -63.6 - - -63.5 -34.7 - - - 180.5 -1.2 33.1 - * * 70 PHE 70 H A - 179.4 - - - -74.0 -49.9 - - - 180.9 -1.2 33.7 - * * 71 VAL 71 H A - 167.5 - - - -67.4 -33.6 - - - 175.2 -1.6 29.4 - * * 72 LYS 72 H A - 184.5 - - - -71.1 -40.6 - - - 184.1 -2.9 34.4 - * * 73 ASP 73 H A - 179.0 - - - -76.1 -40.6 - - - 179.6 -2.0 32.1 - 74 ASN 74 H A - 189.1 - - - -88.7 -20.1 - - - 180.8 -3.4 34.2 - +* +* +* +* 75 ASN 75 h ~l - 186.6 - - - - - - - - 181.4 -.9 31.1 - ** * ** 76 LEU 76 t B 55.8 - - - - - - - - - 180.3 -.7 30.5 - +* +* 77 GLU 77 t B 57.2 - - - - - - - - - 179.4 - 33.0 - 78 ASP 78 T B - 180.7 - - - - - - - - 179.6 - 37.0 - 79 GLY 79 T - - - - - - - - - - - 179.2 -.7 - - +* +* 80 LYS 80 e B - - -69.2 169.4 - - - - - - 188.3 -1.2 32.1 - * * * 81 TYR 81 E B - - -57.8 - - - - - - - 181.6 -2.7 34.1 - 82 LEU 82 E B - - -56.0 176.7 - - - - - - 177.0 -3.6 37.0 - ** ** 83 GLN 83 E B - 179.8 - 181.7 - - - - - - 182.2 -3.5 35.2 - +* +* 84 PHE 84 E B - - -60.1 - - - - - - - 178.9 -2.6 33.8 - 85 ILE 85 E B - - -58.5 179.2 - - - - - - 179.0 -3.1 35.5 - * * 86 TYR 86 E B - 169.3 - - - - - - - - 175.8 -3.4 34.3 - +* +* 87 ASP 87 e a 53.3 - - - - - - - - - 178.8 -1.3 29.1 - * * 88 ARG 88 S a - - -78.3 - - - - - - - 180.3 - 32.2 - 89 ASP 89 S ~a - 191.7 - - - - - - - - 177.9 - 31.4 - ** ** Residue-by-residue listing for refined_14 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 ----------------------------------------------------------------------------------------------------------------------------------- 90 ARG 90 e a - 186.2 - 178.7 - - - - - - 183.8 - 35.2 - 91 THR 91 E B 41.5 - - - - - - - - - 177.1 - 35.6 - * * 92 PHE 92 E B - - -66.6 - - - - - - - 174.1 -1.9 35.7 - * * 93 TYR 93 E B - - -73.0 - - - - - - - 183.3 -2.9 33.0 - * * 94 VAL 94 E B - 184.6 - - - - - - - - 176.7 -1.2 34.0 - * * 95 ILE 95 E B - - -63.6 - - - - - - - 174.1 -3.3 36.1 - * +* +* 96 ILE 96 E B 50.3 - - - - - - - - - 180.7 - 31.4 - 97 TYR 97 E B 66.0 - - - - - - - - - 185.7 -1.3 31.7 - 98 GLY 98 S - - - - - - - - - - - 184.9 - - - 99 HIS 99 b - - -59.1 - - - - - - - 176.6 - 33.3 - 100 ASN 100 B - 180.8 - - - - - - - - 182.2 -1.5 34.6 - 101 MET 101 l - 179.0 - - - - - - - - 181.1 -.6 31.3 - +* +* 102 CYS 102 - - - -59.2 - - - - - - - - - 34.4 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * * +* ** +* +* +* ** * **** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 56.8 180.7 -61.0 178.5 -70.4 -70.5 -36.1 - - - 179.9 -2.0 34.1 Standard deviations: 7.5 7.1 7.8 4.4 13.5 8.4 8.2 - - - 3.9 .9 2.0 Numbers of values: 15 34 39 19 5 11 11 0 0 0 101 56 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_14 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 1.519 1.540 1.462 - 116.30 120.70 110.24 110.16 110.90 122.99 2 ALA 2 1.315 1.233 1.509 1.524 1.452 122.35 115.68 120.05 110.72 109.03 110.85 124.27 3 ASP 3 1.324 1.238 1.523 1.548 1.474 124.51 115.23 121.72 111.77 112.06 113.35 123.03 +* +* +* 4 THR 4 1.309 1.234 1.539 1.545 1.442 122.66 115.20 121.62 110.10 109.09 108.96 123.17 * * * 5 GLY 5 1.321 1.248 1.492 - 1.431 121.76 116.16 120.92 - 112.09 - 122.90 * * * 6 GLU 6 1.290 1.237 1.508 1.556 1.422 120.95 117.01 120.27 111.17 108.26 112.48 122.70 +** * +* * * +** 7 VAL 7 1.288 1.234 1.503 1.562 1.430 121.06 116.46 120.71 111.20 108.91 113.03 122.78 +** * * +** 8 GLN 8 1.289 1.237 1.508 1.525 1.413 121.72 115.89 120.92 110.14 110.70 109.51 123.14 +** ** +** 9 PHE 9 1.295 1.230 1.513 1.539 1.442 121.84 117.50 119.61 110.96 107.75 110.00 122.89 ** * ** 10 MET 10 1.325 1.244 1.521 1.538 1.459 120.89 117.20 119.98 107.24 110.53 109.52 122.80 +* +* 11 LYS 11 1.319 1.226 1.528 1.529 1.453 122.07 118.96 119.52 110.15 110.04 113.24 121.51 * +* +* 12 PRO 12 1.343 1.247 1.546 1.533 1.468 122.27 115.64 121.27 110.06 112.48 103.58 123.09 * * Residue-by-residue listing for refined_14 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 1.315 1.230 1.531 1.549 1.461 123.48 117.80 119.73 110.04 109.92 108.22 122.44 * * 14 ILE 14 1.337 1.236 1.526 1.556 1.438 120.73 116.81 119.95 110.68 108.13 110.84 123.24 * * * 15 SER 15 1.338 1.219 1.530 1.530 1.478 123.61 116.20 121.15 108.31 112.27 110.22 122.65 * * * 16 GLU 16 1.303 1.233 1.523 1.530 1.427 121.60 117.73 120.04 110.60 112.42 110.88 122.23 +* +* +* 17 LYS 17 1.329 1.232 1.515 1.537 1.456 119.21 116.36 120.88 110.83 112.24 110.37 122.65 * * 18 SER 18 1.307 1.223 1.523 1.517 1.436 121.22 116.38 120.81 111.91 111.65 109.32 122.80 +* * +* 19 SER 19 1.317 1.233 1.530 1.526 1.440 121.22 116.49 120.77 110.99 110.81 109.80 122.74 20 LYS 20 1.330 1.230 1.516 1.519 1.454 120.49 117.29 120.54 110.44 113.53 110.48 122.14 21 SER 21 1.300 1.231 1.526 1.538 1.449 120.67 117.23 120.47 108.83 110.35 109.30 122.29 ** ** 22 LEU 22 1.311 1.235 1.483 1.522 1.438 119.96 113.26 122.00 111.49 111.66 115.14 124.74 * +* * * +** * +** 23 GLU 23 1.275 1.229 1.534 1.548 1.419 124.59 117.55 119.69 112.57 106.16 104.46 122.66 +*** ** +* * +* +*** +*** 24 ILE 24 1.314 1.238 1.538 1.558 1.453 121.16 116.71 120.93 110.77 110.74 111.42 122.36 * * 25 PRO 25 1.342 1.243 1.540 1.527 1.468 123.35 115.65 121.31 110.22 113.81 103.00 123.00 26 LEU 26 1.334 1.225 1.515 1.554 1.463 122.72 115.66 120.98 108.49 110.10 112.58 123.36 * * * 27 GLY 27 1.327 1.223 1.513 - 1.447 121.33 116.36 120.49 - 112.37 - 123.13 28 PHE 28 1.321 1.224 1.530 1.540 1.453 121.78 115.56 121.12 111.68 109.23 109.66 123.29 29 ASN 29 1.324 1.225 1.531 1.536 1.466 122.60 116.27 121.13 109.85 110.55 110.01 122.58 30 GLU 30 1.324 1.232 1.528 1.535 1.459 121.69 116.34 120.86 110.04 111.12 111.21 122.80 31 TYR 31 1.327 1.245 1.534 1.542 1.453 121.96 115.76 120.84 112.17 109.82 109.96 123.39 * * 32 PHE 32 1.336 1.222 1.543 1.572 1.456 122.67 117.99 121.29 112.21 111.57 113.48 120.60 ** * +* +* ** 33 PRO 33 1.337 1.249 1.512 1.518 1.444 121.51 115.08 121.37 109.69 110.54 104.81 123.53 * * +* * +* 34 ALA 34 1.276 1.240 1.506 1.530 1.428 123.35 118.53 118.72 110.29 107.66 109.97 122.73 +*** +* * * * +*** 35 PRO 35 1.357 1.248 1.521 1.543 1.467 122.62 116.86 119.95 110.35 109.64 103.75 123.19 * * 36 PHE 36 1.313 1.230 1.530 1.544 1.418 122.40 116.94 121.26 111.54 113.09 109.91 121.73 * ** ** 37 PRO 37 1.332 1.229 1.521 1.531 1.434 122.34 116.71 120.58 110.66 109.72 103.46 122.69 ** ** 38 ILE 38 1.299 1.223 1.523 1.586 1.441 121.08 117.03 120.93 112.22 110.03 113.01 122.02 ** +* * ** 39 THR 39 1.306 1.235 1.518 1.539 1.431 119.99 115.06 120.99 110.12 111.66 111.04 123.95 +* * +* 40 VAL 40 1.313 1.226 1.515 1.581 1.456 125.54 118.95 119.39 110.60 105.82 111.65 121.65 * +* ** * +* ** 41 ASP 41 1.296 1.242 1.517 1.527 1.430 118.84 115.58 120.94 112.60 110.60 109.08 123.46 ** * +* * ** 42 LEU 42 1.309 1.223 1.498 1.537 1.442 123.06 117.00 120.57 108.84 106.77 110.29 122.43 * * +* +* 43 LEU 43 1.283 1.240 1.508 1.547 1.424 119.97 113.35 122.18 109.86 113.29 112.47 124.46 *** +* * * *** Residue-by-residue listing for refined_14 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 ASP 44 1.298 1.242 1.502 1.546 1.432 125.12 114.89 120.72 109.69 107.49 110.29 124.37 ** * * +* * ** 45 TYR 45 1.287 1.224 1.540 1.530 1.444 124.97 117.07 120.61 110.27 111.78 107.87 122.31 +** +* +* +** 46 SER 46 1.326 1.238 1.538 1.519 1.453 120.67 117.71 120.22 110.98 113.43 110.25 122.07 47 GLY 47 1.324 1.232 1.513 - 1.454 118.94 117.66 119.93 - 114.69 - 122.41 48 ARG 48 1.327 1.225 1.498 1.555 1.469 120.18 117.37 119.95 108.71 108.03 115.08 122.68 * * * +** +** 49 SER 49 1.282 1.242 1.513 1.518 1.428 119.83 114.86 121.04 111.67 112.98 109.61 124.04 *** +* * *** 50 TRP 50 1.301 1.230 1.511 1.545 1.441 124.07 117.18 120.24 108.35 107.13 111.46 122.57 ** * * ** 51 THR 51 1.288 1.231 1.519 1.533 1.425 120.43 115.02 121.54 111.62 110.22 111.06 123.44 +** +* * +** 52 VAL 52 1.297 1.232 1.518 1.573 1.423 122.65 116.16 121.20 110.54 109.47 111.08 122.59 ** * +* ** 53 ARG 53 1.278 1.229 1.502 1.540 1.421 121.40 115.25 121.19 112.79 109.25 112.54 123.53 +*** * +* * * +*** 54 MET 54 1.286 1.228 1.487 1.547 1.433 122.97 116.55 120.70 109.50 109.55 109.68 122.68 *** +* * *** 55 LYS 55 1.294 1.230 1.511 1.532 1.396 119.43 115.39 121.13 111.52 108.72 110.93 123.48 ** *** * *** 56 LYS 56 1.292 1.226 1.467 1.523 1.439 122.57 114.79 121.30 111.40 103.89 109.67 123.86 +** +** * +** +** 57 ARG 57 1.238 1.235 1.498 1.538 1.433 120.71 115.27 121.22 111.00 111.27 110.16 123.46 *6.5* * * *6.5* 58 GLY 58 1.292 1.253 1.488 - 1.413 120.46 114.61 121.10 - 113.49 - 124.20 +** * +* ** +** 59 GLU 59 1.305 1.236 1.504 1.546 1.437 123.19 116.19 120.89 108.69 110.27 110.95 122.92 +* * +* 60 LYS 60 1.307 1.242 1.505 1.515 1.414 121.44 114.52 121.82 109.17 111.76 110.84 123.65 +* ** ** 61 VAL 61 1.296 1.232 1.509 1.560 1.424 123.03 116.81 120.42 109.50 107.30 111.55 122.72 ** +* * ** 62 PHE 62 1.290 1.237 1.487 1.538 1.425 121.06 116.78 120.57 110.20 108.31 111.51 122.63 +** +* +* * +** 63 LEU 63 1.288 1.225 1.492 1.530 1.437 119.32 115.71 120.43 111.09 107.55 112.11 123.81 +** +* * * * +** 64 THR 64 1.304 1.247 1.577 1.576 1.438 122.38 116.36 121.04 113.17 111.61 109.09 122.60 +* ** * * +* * ** 65 VAL 65 1.320 1.237 1.538 1.554 1.464 123.96 115.27 121.79 109.80 112.82 111.30 122.94 * * 66 GLY 66 1.310 1.223 1.488 - 1.437 121.61 114.75 121.62 - 110.44 - 123.62 * +* +* 67 TRP 67 1.316 1.244 1.522 1.544 1.449 122.82 114.81 121.55 110.73 110.21 109.59 123.55 68 GLU 68 1.314 1.216 1.529 1.529 1.448 121.96 116.43 120.60 111.71 110.94 110.44 122.88 * * 69 ASN 69 1.324 1.210 1.518 1.531 1.455 122.16 116.80 120.55 110.89 111.61 111.03 122.61 * * 70 PHE 70 1.312 1.233 1.509 1.541 1.449 121.89 115.94 120.96 110.23 109.89 111.67 123.09 * * 71 VAL 71 1.320 1.209 1.513 1.560 1.444 121.28 117.21 120.45 113.93 111.88 113.22 122.33 * ** * ** 72 LYS 72 1.306 1.231 1.536 1.529 1.425 120.88 116.82 120.50 110.41 109.97 110.37 122.67 +* +* +* Residue-by-residue listing for refined_14 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 ASP 73 1.342 1.238 1.523 1.540 1.480 120.28 117.40 120.28 110.76 113.52 111.71 122.28 * * 74 ASN 74 1.312 1.219 1.522 1.546 1.460 120.29 114.81 121.08 110.77 108.94 110.60 124.08 * * 75 ASN 75 1.333 1.234 1.532 1.535 1.487 125.48 116.45 121.23 111.67 112.95 112.25 122.31 +* ** * ** 76 LEU 76 1.316 1.233 1.529 1.557 1.448 120.41 114.89 121.21 113.69 113.23 111.32 123.86 * +* +* 77 GLU 77 1.310 1.247 1.542 1.556 1.444 124.71 114.81 120.97 110.28 111.88 111.88 124.22 * * +* +* 78 ASP 78 1.339 1.240 1.525 1.554 1.488 125.65 115.58 121.11 108.31 111.37 108.20 123.30 * +* ** * ** 79 GLY 79 1.315 1.230 1.499 - 1.444 121.80 115.30 121.34 - 110.99 - 123.36 80 LYS 80 1.301 1.250 1.521 1.530 1.440 122.30 116.61 120.49 114.42 110.20 109.43 122.88 +* ** ** 81 TYR 81 1.315 1.232 1.501 1.522 1.441 120.90 114.98 121.07 110.06 112.25 110.44 123.92 * * * 82 LEU 82 1.303 1.239 1.512 1.531 1.430 123.29 116.10 120.58 107.63 108.64 109.68 123.31 +* * * +* 83 GLN 83 1.293 1.230 1.515 1.531 1.431 122.44 116.69 120.67 110.64 107.80 109.68 122.64 +** * * +** 84 PHE 84 1.292 1.230 1.494 1.532 1.439 121.05 115.67 120.51 110.48 110.37 111.11 123.80 +** * * +** 85 ILE 85 1.302 1.230 1.523 1.556 1.435 122.23 116.54 120.40 109.17 108.68 110.66 123.05 +* * +* 86 TYR 86 1.303 1.229 1.508 1.539 1.452 122.10 116.62 120.41 110.27 111.06 110.38 122.96 +* +* 87 ASP 87 1.318 1.233 1.526 1.557 1.446 120.42 117.21 119.61 113.13 111.98 114.19 123.17 * +* ** ** 88 ARG 88 1.325 1.234 1.523 1.545 1.467 123.82 118.55 119.86 109.54 113.24 112.98 121.60 * * * * 89 ASP 89 1.323 1.236 1.534 1.543 1.454 117.90 116.67 120.78 111.79 111.22 112.74 122.54 ** * ** 90 ARG 90 1.302 1.235 1.523 1.535 1.442 123.07 113.61 122.76 112.09 106.70 108.48 123.61 +* * * * +* * +* 91 THR 91 1.304 1.243 1.541 1.538 1.419 123.71 115.33 121.34 110.82 112.18 107.67 123.29 +* ** * ** ** 92 PHE 92 1.324 1.227 1.521 1.545 1.452 123.03 116.73 120.51 107.59 109.46 111.38 122.75 * * 93 TYR 93 1.300 1.240 1.508 1.533 1.454 122.15 116.39 120.52 110.82 109.57 112.14 123.08 ** ** 94 VAL 94 1.312 1.240 1.530 1.555 1.446 121.02 115.42 121.23 109.37 111.30 111.76 123.34 * * 95 ILE 95 1.304 1.226 1.519 1.566 1.446 123.79 117.24 120.22 108.01 108.04 111.13 122.51 +* * * +* 96 ILE 96 1.295 1.237 1.507 1.556 1.400 121.69 116.26 121.01 111.42 109.60 114.25 122.67 ** *** * +* *** 97 TYR 97 1.304 1.242 1.510 1.551 1.434 120.78 116.54 120.17 112.42 109.67 112.49 123.29 +* * * * * +* 98 GLY 98 1.310 1.224 1.495 - 1.433 120.36 115.55 121.16 - 108.51 - 123.27 * * * * * 99 HIS 99 1.311 1.231 1.505 1.535 1.444 122.01 115.60 121.00 109.93 111.31 112.03 123.31 * * 100 ASN 100 1.293 1.240 1.512 1.532 1.435 122.06 115.91 119.97 110.80 108.47 110.16 124.10 +** * +** Residue-by-residue listing for refined_14 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 ----------------------------------------------------------------------------------------------------------------------------------- 101 MET 101 1.328 1.243 1.528 1.549 1.470 124.09 115.10 121.65 112.11 110.71 112.74 123.11 * * * * 102 CYS 102 1.315 - 1.532 1.542 1.449 123.47 - - 110.54 109.00 110.50 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *6.5* * +** ** *** ** * * ** +** +*** +* *6.5* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_14 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 1.238 1.342 1.308 .017 *6.5* * C-N (Pro) 1.341 .016 5 1.332 1.357 1.342 .009 * C-O C-O 1.231 .020 101 1.209 1.253 1.233 .008 * * CA-C CH1E-C (except Gly) 1.525 .021 95 1.467 1.577 1.519 .016 +** ** CH2G*-C (Gly) 1.516 .018 7 1.488 1.513 1.498 .010 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.524 1.530 1.527 .003 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.533 1.586 1.559 .014 +* CH1E-CH2E (the rest) 1.530 .020 75 1.515 1.572 1.537 .011 ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.396 1.488 1.443 .017 *** +* NH1-CH2G* (Gly) 1.451 .016 7 1.413 1.454 1.437 .012 ** N-CH1E (Pro) 1.466 .015 5 1.434 1.468 1.456 .015 ** ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_14 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 89 113.26 118.96 116.25 1.12 * * CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.61 117.66 115.77 .98 CH1E-C-N (Pro) 116.9 1.5 5 115.08 116.86 115.99 .68 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.60 124.74 123.00 .70 +* * O-C-N (Pro) 122.0 1.4 5 122.69 123.53 123.10 .27 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 117.90 125.65 122.00 1.59 ** ** C-NH1-CH2G* (Gly) 120.6 1.7 7 118.94 121.80 120.89 .97 C-N-CH1E (Pro) 122.6 5.0 5 121.51 123.35 122.42 .60 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.72 122.76 120.76 .64 * * CH2G*-C-O (Gly) 120.8 2.1 7 119.93 121.62 120.94 .52 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.29 110.72 110.51 .22 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.01 113.93 110.73 1.39 ** CH2E-CH1E-C (the rest) 110.1 1.9 75 107.24 114.42 110.60 1.38 +* ** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 103.89 113.53 110.20 1.96 +** NH1-CH2G*-C (Gly) 112.5 2.9 7 108.51 114.69 111.80 1.89 * N-CH1E-C (Pro) 111.8 2.5 5 109.64 113.81 111.24 1.64 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.97 110.85 110.41 .44 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 107.67 114.25 111.26 1.55 ** +* N-CH1E-CH2E (Pro) 103.0 1.1 5 103.00 104.81 103.72 .60 +* NH1-CH1E-CH2E (the rest) 110.5 1.7 70 104.46 115.14 110.83 1.70 +*** +** ------------------------------------------------------------------------------------------------------------- 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_14 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] 75 85.2% Residues in additional allowed regions [a,b,l,p] 10 11.4% Residues in generously allowed regions [~a,~b,~l,~p] 2 2.3% Residues in disallowed regions [XX] 1 1.1% ---- ------ 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 85.2 83.8 10.0 .1 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 2.0 3.1 1.6 -.7 Inside e. H-bond energy st dev 56 .9 .8 .2 .5 Inside f. Overall G-factor 102 -.1 -.4 .3 .9 Inside 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 7.5 18.1 6.5 -1.6 BETTER b. Chi-1 trans st dev 34 7.1 19.0 5.3 -2.2 BETTER c. Chi-1 gauche plus st dev 39 7.8 17.5 4.9 -2.0 BETTER d. Chi-1 pooled st dev 88 9.1 18.2 4.8 -1.9 BETTER e. Chi-2 trans st dev 19 4.4 20.4 5.0 -3.2 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% 85.2 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 9.7 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .91 3 Residue-by-residue listing for refined_14 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.65 Chi1-chi2 distribution -.28 Chi1 only -.12 Chi3 & chi4 .41 Omega -.11 ------ -.25 ===== Main-chain covalent forces:- Main-chain bond lengths -.18 Main-chain bond angles .34 ------ .12 ===== OVERALL AVERAGE -.12 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.