Residue-by-residue listing for refined_20 Page 1 ---------------------------------------- This listing highlights the residues in the structure which may need investigation. The ideal values and standard deviations against which the structure has been compared are shown in the following table: <------------------------------- I D E A L V A L U E S -------------------------------> Chi-1 dihedral Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality g(-) trans g(+) Chi-2 phi helix psi rt-hand lf-hand bond dihedral en. C-alpha ------------------------------------------------------------------------------------------ Ideal value 64.1 183.6 -66.7 177.4 -65.4 -65.3 -39.4 96.8 -85.8 2.0 180.0 -2.0 33.9 Standard deviation 15.7 16.8 15.0 18.5 11.2 11.9 11.3 14.8 10.7 .1 5.8 .8 3.5 ------------------------------------------------------------------------------------------ In the listing below, properties that deviate from these values are highlighted by asterisks and plus-signs. Each asterisk represents one standard deviation, and each plus-sign represents half a standard deviation. So, a highlight such as +***, indicates that the value of the parameter is between 3.5 and 4.0 standard deviations from the ideal value shown above. Where the deviation is greater than 4.5 standard deviations its numerical value is shown; for example, *5.5*. The final column gives the maximum deviation in each row, while the maximum column deviations are shown at the end of the listing. Also at the end are the keys to the codes used for the secondary structure and Ramachandran plot assignments. Full print-out. ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 1 MET 1 - - 180.7 - 180.2 - - - - - - 175.5 - 32.8 - 2 ALA 2 b - - - - - - - - - - 187.6 - 33.2 - * * 3 ASP 3 B - - -59.1 - - - - - - - 177.7 -.9 35.5 - +* +* 4 THR 4 A - - -53.1 - - - - - - - 179.8 - 35.0 - 5 GLY 5 - - - - - - - - - - - 178.5 - - - 6 GLU 6 XX - 178.4 - - - - - - - - 179.8 - 30.0 - **** * **** 7 VAL 7 E B - - -65.6 - - - - - - - 177.7 -3.0 34.3 - * * 8 GLN 8 E B - - -43.0 - - - - - - - 171.1 - 36.0 - +* +* +* 9 PHE 9 E B - 183.8 - - - - - - - - 185.4 -1.6 34.2 - 10 MET 10 E B 57.0 - - 182.0 - - - - - - 181.9 - 33.7 - 11 LYS 11 E B 55.3 - - - - - - - - - 177.2 -1.5 32.4 - 12 PRO 12 E - - - - - -79.5 - - - - - 179.5 - 39.1 - * * * 13 PHE 13 e B - - -71.0 - - - - - - - 180.0 -.7 30.6 - +* +* 14 ILE 14 t B - - -58.1 177.0 - - - - - - 187.9 - 34.9 - * * 15 SER 15 T A - 189.2 - - - - - - - - 178.1 -.5 32.9 - ** ** 16 GLU 16 T A - - -61.6 180.9 - - - - - - 181.7 - 33.8 - 17 LYS 17 T a 66.4 - - 184.8 - - - - - - 184.3 -1.6 30.1 - * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 18 SER 18 T A - 184.5 - - - - - - - - 177.6 -3.0 34.0 - * * 19 SER 19 T A 50.5 - - - - - - - - - 183.6 - 35.6 - 20 LYS 20 T a - 180.4 - 177.9 - - - - - - 181.6 -1.6 34.5 - 21 SER 21 t B - - -58.3 - - - - - - - 176.7 -1.2 34.9 - * * 22 LEU 22 E B - 180.1 - - - - - - - - 178.4 -1.6 34.8 - 23 GLU 23 E B - - -66.8 - - - - - - - 171.2 - 34.8 - +* +* 24 ILE 24 E B - - -70.7 183.2 - - - - - - 176.1 -1.7 31.9 - 25 PRO 25 h - - - - - -61.4 - - - - - 184.3 - 39.1 - * * 26 LEU 26 H A - - -54.3 184.2 - -59.7 -37.9 - - - 180.7 - 34.3 - 27 GLY 27 H - - - - - - -64.6 -28.7 - - - 180.7 - - - 28 PHE 28 H A - 185.4 - - - -81.5 -31.1 - - - 178.1 -1.0 33.5 - * * * 29 ASN 29 H A - 178.9 - - - -64.7 -23.7 - - - 180.5 -1.7 34.2 - * * 30 GLU 30 h A - - -59.1 182.0 - - - - - - 178.1 -1.0 32.3 - * * 31 TYR 31 T A - - -67.0 - - - - - - - 174.9 -1.7 31.4 - 32 PHE 32 t B - - -62.8 - - - - - - - 179.8 -1.3 35.5 - 33 PRO 33 - - - - - -68.0 - - - - - 179.4 - 38.1 - * * 34 ALA 34 S a - - - - - - - - - - 180.4 - 31.8 - 35 PRO 35 S - - - - - -43.7 - - - - - 180.2 - 38.5 - +* * +* 36 PHE 36 B - - -64.5 - - - - - - - 174.3 - 36.3 - 37 PRO 37 - - - - - -82.4 - - - - - 179.0 - 39.0 - +* * +* 38 ILE 38 e a - - -63.6 - - - - - - - 178.1 - 31.8 - 39 THR 39 E B 53.6 - - - - - - - - - 182.3 - 33.5 - 40 VAL 40 E B 63.2 - - - - - - - - - 174.9 -2.7 35.8 - 41 ASP 41 E B - - -62.5 - - - - - - - 182.9 - 34.9 - 42 LEU 42 E B - 191.6 - 173.5 - - - - - - 177.9 -2.8 35.1 - * * 43 LEU 43 E B - - -64.4 - - - - - - - 178.6 -2.5 34.9 - 44 ASP 44 E B - 174.4 - - - - - - - - 179.8 -1.4 33.3 - 45 TYR 45 e A - 185.7 - - - - - - - - 177.8 -1.5 35.3 - 46 SER 46 T A - 182.9 - - - - - - - - 179.2 - 34.5 - 47 GLY 47 t - - - - - - - - - - - 179.2 -2.7 - - 48 ARG 48 e B - - -66.0 - - - - - - - 172.3 - 36.1 - * * 49 SER 49 E B 54.9 - - - - - - - - - 180.5 - 33.7 - 50 TRP 50 E B - - -56.9 - - - - - - - 171.8 -1.8 37.8 - * * * 51 THR 51 E B - - -57.8 - - - - - - - 183.5 - 35.8 - 52 VAL 52 E B - 184.2 - - - - - - - - 178.7 -2.6 34.2 - 53 ARG 53 E B - 184.9 - 174.3 - - - - - - 184.8 -3.2 33.6 - +* +* 54 MET 54 E B - - -57.2 180.2 - - - - - - 175.9 -2.3 36.2 - 55 LYS 55 E B - - -69.9 179.2 - - - - - - 175.0 -2.3 33.5 - 56 LYS 56 E B - - -59.8 187.3 - - - - - - 181.5 - 35.2 - 57 ARG 57 E B - 184.9 - 177.6 - - - - - - 183.6 -3.1 33.6 - * * 58 GLY 58 T - - - - - - - - - - - 178.4 -.6 - - +* +* Residue-by-residue listing for refined_20 Page 3 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 59 GLU 59 T A 61.2 - - - - - - - - - 184.0 -.8 33.6 - +* +* 60 LYS 60 E B 60.5 - - 181.6 - - - - - - 182.9 -1.3 34.3 - * * 61 VAL 61 E B - 186.8 - - - - - - - - 179.3 -.9 34.2 - * * 62 PHE 62 E B - - -61.5 - - - - - - - 171.6 -3.2 36.4 - * +* +* 63 LEU 63 E B - - -62.3 - - - - - - - 188.0 -1.8 32.2 - * * 64 THR 64 e a - 175.4 - - - - - - - - 182.6 -1.5 29.7 - * * 65 VAL 65 T B 61.6 - - - - - - - - - 182.9 - 31.8 - 66 GLY 66 h - - - - - - - - - - - 175.9 - - - 67 TRP 67 H A - 175.5 - - - -64.4 -24.6 - - - 180.8 -.5 35.1 - * ** ** 68 GLU 68 H A - 189.8 - - - -67.4 -26.2 - - - 172.2 - 30.8 - * * * 69 ASN 69 H A - - -75.7 - - -77.5 -32.4 - - - 180.7 -1.2 32.2 - * * * 70 PHE 70 H A - 182.3 - - - -73.4 -46.5 - - - 180.4 -1.1 34.3 - * * 71 VAL 71 H A 67.7 - - - - -59.6 -38.4 - - - 176.6 -3.7 33.1 - ** ** 72 LYS 72 H A - - -65.0 - - -70.3 -48.3 - - - 185.8 -1.0 33.1 - * * * 73 ASP 73 H A - 181.4 - - - -73.5 -40.1 - - - 186.0 -2.5 32.6 - * * 74 ASN 74 h A - 190.1 - - - - - - - - 177.0 -3.6 34.6 - ** ** 75 ASN 75 XX - - -66.2 - - - - - - - 178.1 - 29.2 - **** * **** 76 LEU 76 l - - -78.1 - - - - - - - 175.6 -2.0 29.0 - * * 77 GLU 77 t B - - -57.0 184.2 - - - - - - 181.3 - 34.6 - 78 ASP 78 T B 64.5 - - - - - - - - - 183.0 - 33.0 - 79 GLY 79 e - - - - - - - - - - - 176.3 - - - 80 LYS 80 E B 65.6 - - 186.6 - - - - - - 184.2 -1.4 33.3 - 81 TYR 81 E B - - -56.1 - - - - - - - 182.9 -2.6 33.7 - 82 LEU 82 E B - - -65.5 - - - - - - - 174.8 -1.1 34.7 - * * 83 GLN 83 E B 60.8 - - 178.3 - - - - - - 182.7 -2.7 32.7 - 84 PHE 84 E B - - -68.8 - - - - - - - 179.4 -3.3 34.6 - +* +* 85 ILE 85 E B - - -57.5 177.4 - - - - - - 177.9 -3.3 35.1 - +* +* 86 TYR 86 E B - 183.0 - - - - - - - - 185.6 -3.2 36.7 - * * 87 ASP 87 e A - 183.3 - - - - - - - - 184.2 -.8 34.2 - +* +* 88 ARG 88 S l - 184.4 - 175.2 - - - - - - 183.0 - 29.4 - * * 89 ASP 89 S b - 178.4 - - - - - - - - 181.6 - 35.9 - 90 ARG 90 S a - - -63.1 183.3 - - - - - - 174.9 - 32.5 - 91 THR 91 e B - - -55.4 - - - - - - - 182.0 - 35.3 - 92 PHE 92 E B - - -62.3 - - - - - - - 177.1 -1.3 34.1 - * * Residue-by-residue listing for refined_20 Page 4 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 93 TYR 93 E B - - -50.4 - - - - - - - 182.4 -1.8 35.8 - * * 94 VAL 94 E B - 182.2 - - - - - - - - 175.5 -3.5 34.1 - +* +* 95 ILE 95 E B - - -60.6 179.6 - - - - - - 177.9 -2.3 33.7 - 96 ILE 96 E B 50.7 - - 179.5 - - - - - - 180.1 - 33.5 - 97 TYR 97 E B 61.3 - - - - - - - - - 183.2 -2.8 32.2 - * * 98 GLY 98 E - - - - - - - - - - - 173.1 - - - * * 99 HIS 99 e b - - -73.9 - - - - - - - 177.9 -.9 32.5 - * * 100 ASN 100 B 67.9 - - - - - - - - - 184.4 -1.3 33.6 - 101 MET 101 b - 186.3 - 180.7 - - - - - - 177.5 - 33.1 - 102 CYS 102 - - 183.1 - - - - - - - - - -1.2 34.2 - * * ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** +* +* * * +* ** * **** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 60.2 183.1 -62.3 180.4 -67.0 -68.8 -34.4 - - - 179.6 -1.9 34.0 Standard deviations: 5.6 4.3 6.8 3.6 15.5 7.1 8.5 - - - 3.8 .9 2.0 Numbers of values: 17 30 41 25 5 11 11 0 0 0 101 60 95 0 KEY TO CODES: ------------ Regions of the Ramachandran plot Secondary structure (extended Kabsch/Sander) -------------------------------- -------------------------------------------- A - Core alpha B - residue in isolated beta-bridge a - Allowed alpha E - extended strand, participates in beta-ladder ~a - Generous alpha ** Generous G - 3-helix (3/10 helix) B - Core beta H - 4-helix (alpha-helix) b - Allowed beta I - 5-helix (pi-helix) ~b - Generous beta ** Generous S - bend L - Core left-handed alpha T - hydrogen-bonded turn l - Allowed left-handed alpha ~l - Generous left-handed alpha ** Generous e - extension of beta-strand p - Allowed epsilon g - extension of 3/10 helix ~p - Generous epsilon ** Generous h - extension of alpha-helix XX - Outside major areas **** Disallowed Residue-by-residue listing for refined_20 Page 5 ---------------------------------------- M A I N C H A I N B O N D L E N G T H S A N D B O N D A N G L E S ..................................... Small molecule data ......................................... <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N --------------------------------------------------------------------------------------------------- Any - 1.231 - - - - - - - - - - ( .020) Pro 1.341 - - - 1.466 122.60 116.90 - - 111.80 103.00 122.00 ( .016) ( .015) ( 5.00) ( 1.50) ( 2.50) ( 1.10) ( 1.40) Except Pro 1.329 - - - - - - - - - - 123.00 ( .014) ( 1.60) Gly - - 1.516 - 1.451 120.60 116.40 120.80 - 112.50 - - ( .018) ( .016) ( 1.70) ( 2.10) ( 2.10) ( 2.90) Except Gly - - 1.525 - - - - 120.80 - - - - ( .021) ( 1.70) Ala - - - 1.521 - - - - 110.50 - 110.40 - ( .033) ( 1.50) ( 1.50) Ile,Thr,Val - - - 1.540 - - - - 109.10 - 111.50 - ( .027) ( 2.20) ( 1.70) Except Gly,Pro - - - - 1.458 121.70 116.20 - - 111.20 - - ( .019) ( 1.80) ( 2.00) ( 2.80) The rest - - - 1.530 - - - - 110.10 - 110.50 - ( .020) ( 1.90) ( 1.70) Note. The table above shows the mean values obtained from small molecule data by Engh & Huber (1991). The values shown in brackets are standard deviations ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 1 MET 1 - 1.228 1.520 1.540 1.465 - 116.95 120.39 111.63 109.65 111.44 122.63 2 ALA 2 1.321 1.236 1.502 1.527 1.438 121.41 115.05 121.82 111.61 107.06 111.82 122.92 * * * * 3 ASP 3 1.307 1.230 1.496 1.543 1.439 121.46 116.17 120.52 109.23 110.30 110.19 123.30 +* * * +* 4 THR 4 1.304 1.232 1.534 1.541 1.436 121.85 116.05 121.02 110.18 109.20 109.96 122.92 +* * +* 5 GLY 5 1.317 1.240 1.508 - 1.435 120.87 115.87 120.03 - 111.68 - 124.08 6 GLU 6 1.336 1.238 1.544 1.568 1.470 123.94 114.97 121.53 114.92 112.79 110.84 123.49 +* * +** +** 7 VAL 7 1.327 1.236 1.529 1.577 1.468 124.87 117.46 120.46 108.38 109.06 112.99 122.06 * +* +* 8 GLN 8 1.303 1.237 1.509 1.544 1.434 120.90 116.51 120.30 106.73 108.29 112.36 123.19 +* * +* * * +* 9 PHE 9 1.307 1.250 1.523 1.546 1.438 121.73 116.52 120.54 111.71 107.82 110.09 122.81 +* * * +* 10 MET 10 1.302 1.224 1.500 1.543 1.446 122.02 115.96 120.68 111.17 110.45 110.66 123.31 +* * +* 11 LYS 11 1.308 1.238 1.525 1.572 1.446 122.55 118.27 119.66 111.33 110.23 112.54 122.04 +* ** * * ** 12 PRO 12 1.343 1.242 1.526 1.543 1.458 122.85 116.47 121.06 109.72 111.28 103.81 122.47 Residue-by-residue listing for refined_20 Page 6 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 13 PHE 13 1.307 1.234 1.492 1.521 1.436 120.88 115.17 121.27 112.12 112.93 112.74 123.55 +* +* * * * +* 14 ILE 14 1.314 1.244 1.509 1.551 1.425 122.42 116.48 120.33 110.95 107.05 110.30 123.19 * +* * +* 15 SER 15 1.308 1.217 1.525 1.535 1.449 122.13 116.37 121.15 111.92 111.63 110.38 122.47 +* +* 16 GLU 16 1.296 1.232 1.523 1.524 1.431 121.20 117.26 120.50 110.50 110.67 110.83 122.24 ** * ** 17 LYS 17 1.334 1.236 1.520 1.555 1.463 118.76 116.11 120.85 112.54 112.49 113.20 122.96 * +* * +* +* 18 SER 18 1.322 1.228 1.537 1.538 1.453 122.32 116.29 121.04 111.52 110.93 109.46 122.67 19 SER 19 1.315 1.224 1.542 1.509 1.439 122.35 116.18 121.29 110.24 111.44 108.03 122.53 * * * * 20 LYS 20 1.309 1.225 1.524 1.530 1.443 121.50 117.10 120.63 111.24 111.41 108.85 122.27 * * 21 SER 21 1.307 1.230 1.517 1.536 1.447 121.66 116.63 119.95 110.06 109.38 110.13 123.39 +* +* 22 LEU 22 1.319 1.253 1.510 1.528 1.448 121.49 116.00 120.49 108.84 109.48 111.47 123.51 * * 23 GLU 23 1.309 1.245 1.523 1.548 1.439 122.04 116.43 120.80 107.85 110.82 112.26 122.76 * * * * 24 ILE 24 1.310 1.245 1.525 1.560 1.440 120.97 116.84 120.69 110.66 110.21 113.77 122.41 * * * 25 PRO 25 1.352 1.248 1.526 1.532 1.463 122.84 116.46 120.46 109.86 110.71 103.65 123.06 26 LEU 26 1.322 1.225 1.520 1.529 1.462 122.05 115.65 120.90 109.66 110.92 110.83 123.41 27 GLY 27 1.324 1.238 1.516 - 1.447 121.71 116.53 120.60 - 113.12 - 122.86 28 PHE 28 1.324 1.230 1.525 1.541 1.447 121.15 115.63 121.09 111.31 109.41 110.92 123.23 29 ASN 29 1.332 1.233 1.535 1.543 1.469 122.66 115.38 121.80 110.50 110.04 110.40 122.78 30 GLU 30 1.314 1.224 1.533 1.520 1.448 122.53 116.94 120.63 111.61 112.68 110.84 122.43 * * 31 TYR 31 1.315 1.239 1.511 1.525 1.465 121.09 115.71 121.04 111.65 111.60 112.53 123.25 * * * 32 PHE 32 1.311 1.235 1.518 1.539 1.438 121.41 119.17 119.37 109.11 106.81 111.06 121.45 * * * +* +* 33 PRO 33 1.335 1.236 1.531 1.539 1.459 121.86 115.54 121.04 111.06 111.76 103.79 123.38 34 ALA 34 1.312 1.231 1.549 1.536 1.469 123.26 119.21 119.10 111.16 112.08 112.24 121.69 * * +* * * +* 35 PRO 35 1.390 1.256 1.538 1.545 1.482 123.71 114.80 121.70 109.79 114.65 103.72 123.50 *** * * * * * *** 36 PHE 36 1.307 1.235 1.526 1.525 1.421 123.96 117.97 120.21 109.07 110.36 108.88 121.77 +* +* * +* 37 PRO 37 1.333 1.235 1.530 1.530 1.452 122.18 117.09 120.38 110.46 110.22 103.30 122.50 38 ILE 38 1.311 1.215 1.517 1.586 1.451 120.27 116.72 120.67 110.56 109.32 114.59 122.59 * +* +* +* 39 THR 39 1.306 1.238 1.512 1.547 1.437 121.40 116.13 120.45 110.00 109.79 112.26 123.42 +* * +* 40 VAL 40 1.294 1.243 1.529 1.570 1.429 122.58 116.58 120.38 110.02 109.21 109.48 123.03 ** * +* * ** 41 ASP 41 1.311 1.239 1.491 1.544 1.442 122.14 116.26 120.65 108.69 106.40 112.56 123.08 * +* +* * +* 42 LEU 42 1.283 1.235 1.516 1.561 1.423 120.97 115.79 120.57 112.35 107.89 108.56 123.58 *** +* +* * * * *** 43 LEU 43 1.313 1.215 1.507 1.558 1.447 122.30 117.11 119.89 108.93 108.52 111.85 122.99 * * * 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 ASP 44 1.299 1.238 1.510 1.547 1.462 122.10 115.37 120.52 110.66 110.27 111.65 124.11 ** ** 45 TYR 45 1.317 1.238 1.555 1.540 1.457 125.89 116.77 120.84 111.09 111.81 107.59 122.39 * ** +* ** 46 SER 46 1.331 1.239 1.551 1.536 1.448 122.58 116.89 120.96 110.74 110.92 109.48 122.15 * * 47 GLY 47 1.327 1.225 1.513 - 1.454 120.83 116.08 120.98 - 112.63 - 122.94 48 ARG 48 1.304 1.240 1.516 1.520 1.454 121.93 116.36 120.54 107.29 110.16 110.71 123.10 +* * +* 49 SER 49 1.310 1.238 1.528 1.534 1.429 121.24 116.28 120.57 111.87 109.06 110.24 123.12 * +* +* 50 TRP 50 1.304 1.239 1.511 1.510 1.419 123.65 115.97 120.52 107.52 110.90 108.06 123.50 +* ** * * * ** 51 THR 51 1.300 1.235 1.526 1.548 1.425 121.82 116.67 120.55 109.62 106.47 110.32 122.77 ** +* +* ** 52 VAL 52 1.300 1.219 1.509 1.567 1.440 121.22 116.67 120.40 110.46 109.27 111.32 122.88 ** ** 53 ARG 53 1.295 1.249 1.514 1.519 1.428 121.37 115.43 121.00 111.89 109.13 110.27 123.57 ** +* ** 54 MET 54 1.302 1.234 1.496 1.534 1.437 122.57 116.11 120.56 108.01 109.23 110.43 123.29 +* * * * +* 55 LYS 55 1.301 1.236 1.501 1.530 1.435 121.89 116.11 120.76 110.23 111.32 111.47 123.12 ** * * ** 56 LYS 56 1.309 1.234 1.482 1.526 1.418 121.10 115.67 120.97 107.61 106.53 113.21 123.34 * ** ** * +* +* ** 57 ARG 57 1.260 1.240 1.513 1.522 1.414 121.30 115.30 121.51 112.38 109.33 109.84 123.15 *4.9* ** * *4.9* 58 GLY 58 1.302 1.236 1.502 - 1.423 121.24 116.08 120.73 - 109.95 - 123.19 +* +* +* 59 GLU 59 1.299 1.230 1.526 1.558 1.445 122.57 115.98 120.99 110.74 110.30 111.24 123.03 ** * ** 60 LYS 60 1.321 1.235 1.526 1.534 1.440 122.16 116.84 120.54 111.18 110.23 109.60 122.62 61 VAL 61 1.314 1.239 1.528 1.558 1.452 121.32 116.00 120.86 109.48 110.61 111.60 123.14 * * 62 PHE 62 1.314 1.238 1.513 1.539 1.446 122.31 117.11 120.39 107.29 109.64 110.76 122.48 * * * 63 LEU 63 1.310 1.234 1.496 1.540 1.459 120.19 116.07 120.31 110.51 107.73 114.27 123.61 * * * ** ** 64 THR 64 1.303 1.240 1.562 1.570 1.437 121.12 118.33 120.07 114.15 114.65 111.18 121.59 +* +* * * * ** * ** 65 VAL 65 1.320 1.233 1.524 1.571 1.452 121.27 115.86 120.99 112.07 110.33 112.58 123.07 * * * 66 GLY 66 1.308 1.230 1.481 - 1.437 121.71 114.27 121.53 - 109.85 - 124.16 * +* * +* 67 TRP 67 1.317 1.211 1.511 1.539 1.426 123.65 116.12 120.91 110.23 108.98 110.03 122.92 * +* * +* 68 GLU 68 1.317 1.210 1.554 1.550 1.445 121.16 116.52 121.45 116.00 109.49 110.04 121.97 * * * *** *** 69 ASN 69 1.327 1.220 1.521 1.538 1.469 121.75 115.91 121.23 111.02 110.87 112.45 122.81 * * 70 PHE 70 1.311 1.219 1.515 1.544 1.452 123.06 116.16 120.64 110.41 109.81 110.64 123.19 * * 71 VAL 71 1.331 1.224 1.512 1.562 1.452 122.28 115.45 121.39 110.55 110.00 112.39 123.16 72 LYS 72 1.305 1.232 1.512 1.534 1.443 121.28 117.10 120.33 110.12 111.00 112.23 122.51 +* * +* 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 ----------------------------------------------------------------------------------------------------------------------------------- 73 ASP 73 1.324 1.232 1.535 1.536 1.464 119.16 117.29 120.52 110.35 113.19 111.57 122.08 * * 74 ASN 74 1.310 1.229 1.544 1.548 1.461 122.03 115.33 121.84 111.92 109.80 108.51 122.83 * * * 75 ASN 75 1.343 1.231 1.518 1.514 1.458 125.58 116.40 120.32 111.84 114.47 113.80 123.28 * ** * +* ** 76 LEU 76 1.306 1.242 1.513 1.523 1.476 122.70 116.23 121.27 111.93 115.43 113.47 122.43 +* +* +* +* 77 GLU 77 1.289 1.235 1.503 1.513 1.430 120.05 116.14 120.52 108.98 108.00 112.02 123.34 +** * * * +** 78 ASP 78 1.300 1.244 1.514 1.538 1.448 121.33 115.65 121.09 110.80 109.76 112.07 123.24 ** ** 79 GLY 79 1.300 1.227 1.501 - 1.429 121.00 116.29 120.96 - 110.77 - 122.75 ** * ** 80 LYS 80 1.311 1.235 1.513 1.547 1.439 121.08 117.20 120.21 111.92 107.57 111.43 122.56 * * * 81 TYR 81 1.299 1.239 1.505 1.528 1.436 120.35 116.11 120.52 111.76 110.04 110.03 123.35 ** * ** 82 LEU 82 1.311 1.249 1.513 1.557 1.445 121.94 116.28 120.82 108.29 110.95 112.05 122.89 * * * 83 GLN 83 1.305 1.229 1.507 1.539 1.435 120.90 115.58 121.14 110.86 108.47 113.01 123.25 +* * * +* 84 PHE 84 1.290 1.233 1.492 1.542 1.433 122.40 115.83 120.37 110.25 109.20 110.84 123.79 +** +* * +** 85 ILE 85 1.291 1.245 1.511 1.554 1.423 121.87 115.77 120.89 109.32 108.40 111.31 123.33 +** +* * +** 86 TYR 86 1.297 1.218 1.515 1.556 1.420 121.94 116.72 120.73 111.45 105.46 107.54 122.52 ** * +* ** +* ** 87 ASP 87 1.306 1.233 1.512 1.543 1.477 121.68 113.34 122.72 111.93 109.44 109.21 123.86 +* * * * +* 88 ARG 88 1.308 1.231 1.514 1.526 1.425 124.30 111.78 122.87 114.76 109.64 113.13 125.06 * +* * ** * ** +* * ** 89 ASP 89 1.295 1.230 1.495 1.556 1.426 127.94 119.20 118.59 110.02 101.99 111.06 122.19 ** * * +* *** +* * *** *** 90 ARG 90 1.273 1.207 1.526 1.530 1.437 120.37 115.83 121.03 112.69 111.09 110.40 123.11 +*** * * * +*** 91 THR 91 1.320 1.242 1.541 1.550 1.446 122.93 117.20 120.15 109.28 108.25 110.63 122.64 * * 92 PHE 92 1.324 1.240 1.507 1.531 1.460 121.22 115.41 120.87 109.15 111.68 111.45 123.72 93 TYR 93 1.314 1.235 1.520 1.535 1.445 122.60 117.31 120.15 108.94 107.18 110.54 122.52 * * * 94 VAL 94 1.297 1.234 1.513 1.558 1.442 121.51 115.59 121.13 109.94 110.78 111.25 123.21 ** ** 95 ILE 95 1.303 1.238 1.516 1.561 1.431 122.01 115.98 120.76 109.96 108.68 112.65 123.23 +* * +* 96 ILE 96 1.299 1.234 1.520 1.544 1.419 122.45 115.86 121.31 110.93 110.73 111.15 122.81 ** ** ** 97 TYR 97 1.302 1.254 1.523 1.549 1.444 121.83 116.37 120.50 112.35 110.27 111.55 123.12 +* * * +* 98 GLY 98 1.314 1.235 1.496 - 1.439 120.84 116.44 120.49 - 109.27 - 123.07 * * * * 99 HIS 99 1.304 1.239 1.514 1.538 1.437 120.96 115.53 121.21 110.86 109.70 112.73 123.12 +* * * +* 100 ASN 100 1.303 1.240 1.507 1.559 1.443 122.32 116.79 120.43 111.51 107.48 111.63 122.76 +* * * +* 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 ----------------------------------------------------------------------------------------------------------------------------------- 101 MET 101 1.299 1.240 1.513 1.528 1.436 120.68 115.14 121.60 111.07 110.87 111.19 123.18 ** * ** 102 CYS 102 1.288 - 1.507 1.541 1.422 122.86 - - 111.43 107.04 110.80 - +** +* * +** ----------------------------------------------------------------------------------------------------------------------------------- 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 96 1.260 1.343 1.309 .013 *4.9* * * C-N (Pro) 1.341 .016 5 1.333 1.390 1.350 .021 *** C-O C-O 1.231 .020 101 1.207 1.256 1.234 .009 * * CA-C CH1E-C (except Gly) 1.525 .021 95 1.482 1.562 1.519 .015 ** +* CH2G*-C (Gly) 1.516 .018 7 1.481 1.516 1.503 .011 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.527 1.536 1.531 .004 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.541 1.586 1.560 .012 +* CH1E-CH2E (the rest) 1.530 .020 75 1.509 1.572 1.538 .013 * ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.414 1.477 1.443 .014 ** * NH1-CH2G* (Gly) 1.451 .016 7 1.423 1.454 1.438 .010 +* N-CH1E (Pro) 1.466 .015 5 1.452 1.482 1.463 .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 89 111.78 119.21 116.29 1.03 ** +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.27 116.53 115.94 .71 * CH1E-C-N (Pro) 116.9 1.5 5 114.80 117.09 116.07 .81 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 121.45 125.06 122.96 .58 * O-C-N (Pro) 122.0 1.4 5 122.47 123.50 122.98 .43 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.76 127.94 121.98 1.31 +* *** C-NH1-CH2G* (Gly) 120.6 1.7 7 120.83 121.71 121.17 .37 C-N-CH1E (Pro) 122.6 5.0 5 121.86 123.71 122.69 .64 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.59 122.87 120.75 .61 * * CH2G*-C-O (Gly) 120.8 2.1 7 120.03 121.53 120.76 .43 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 111.16 111.61 111.38 .23 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.38 114.15 110.36 1.21 ** CH2E-CH1E-C (the rest) 110.1 1.9 75 106.73 116.00 110.66 1.69 +* *** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 101.99 115.43 109.80 2.01 *** +* NH1-CH2G*-C (Gly) 112.5 2.9 7 109.27 113.12 111.04 1.37 * N-CH1E-C (Pro) 111.8 2.5 5 110.22 114.65 111.72 1.55 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 111.82 112.24 112.03 .21 * * NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 109.48 114.59 111.65 1.31 * +* N-CH1E-CH2E (Pro) 103.0 1.1 5 103.30 103.81 103.65 .19 NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.54 114.27 110.97 1.47 +* ** ------------------------------------------------------------------------------------------------------------- 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] 12 13.6% Residues in generously allowed regions [~a,~b,~l,~p] 0 .0% Residues in disallowed regions [XX] 2 2.3% ---- ------ 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 84.1 83.8 10.0 .0 Inside b. Omega angle st dev 101 3.8 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 60 .9 .8 .2 .5 Inside f. Overall G-factor 102 -.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 17 5.6 18.1 6.5 -1.9 BETTER b. Chi-1 trans st dev 30 4.3 19.0 5.3 -2.8 BETTER c. Chi-1 gauche plus st dev 41 6.8 17.5 4.9 -2.2 BETTER d. Chi-1 pooled st dev 88 6.6 18.2 4.8 -2.4 BETTER e. Chi-2 trans st dev 25 3.6 20.4 5.0 -3.4 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 8.2 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .91 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 -.59 Chi1-chi2 distribution -.18 Chi1 only -.07 Chi3 & chi4 .47 Omega -.11 ------ -.20 ===== Main-chain covalent forces:- Main-chain bond lengths -.06 Main-chain bond angles .37 ------ .19 ===== OVERALL AVERAGE -.06 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.