Residue-by-residue listing for refined_9 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 - - - -65.8 180.4 - - - - - - 176.7 - 32.8 - 2 ALA 2 A - - - - - - - - - - 175.6 - 34.0 - 3 ASP 3 B 56.3 - - - - - - - - - 181.1 - 34.9 - 4 THR 4 a - - -57.3 - - - - - - - 178.1 -.9 32.6 - +* +* 5 GLY 5 S - - - - - - - - - - - 175.1 - - - 6 GLU 6 b - 184.7 - 183.1 - - - - - - 178.2 - 33.4 - 7 VAL 7 E B - - -63.1 - - - - - - - 180.5 -2.1 33.6 - 8 GLN 8 E B 56.9 - - 186.1 - - - - - - 183.2 - 32.8 - 9 PHE 9 E B - 177.5 - - - - - - - - 178.8 -2.7 35.1 - 10 MET 10 E B - 177.8 - 183.6 - - - - - - 178.4 - 35.8 - 11 LYS 11 E B - 172.6 - 183.7 - - - - - - 168.6 -1.2 34.9 - +* * +* 12 PRO 12 E - - - - - -73.5 - - - - - 183.5 - 39.0 - * * 13 PHE 13 e B 59.1 - - - - - - - - - 185.2 -.5 32.3 - +* +* 14 ILE 14 t B - - -56.6 177.5 - - - - - - 184.4 - 35.2 - 15 SER 15 T A - 184.0 - - - - - - - - 178.0 -.6 34.0 - +* +* 16 GLU 16 T A - 183.7 - - - - - - - - 184.2 - 34.5 - 17 LYS 17 T a - 181.6 - - - - - - - - 186.3 -1.0 34.0 - * * * 18 SER 18 T A - - -51.9 - - - - - - - 175.6 -2.9 33.9 - * * 19 SER 19 T A - - -63.6 - - - - - - - 178.5 - 31.8 - 20 LYS 20 T a - 191.4 - 179.9 - - - - - - 180.4 -1.8 33.1 - 21 SER 21 t B - - -57.7 - - - - - - - 179.0 -1.6 36.0 - Residue-by-residue listing for refined_9 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 ----------------------------------------------------------------------------------------------------------------------------------- 22 LEU 22 E B - 188.7 - 170.9 - - - - - - 181.3 -2.9 33.8 - * * 23 GLU 23 E B - - -25.1 - - - - - - - 176.4 -.6 35.5 - +** +* +** 24 ILE 24 E B - - -60.5 - - - - - - - 179.6 -3.2 35.1 - +* +* 25 PRO 25 h - - - - - -56.7 - - - - - 183.1 - 38.8 - * * 26 LEU 26 H A - - -65.6 - - -62.2 -32.4 - - - 178.6 - 32.7 - 27 GLY 27 H - - - - - - -70.2 -31.2 - - - 179.6 - - - 28 PHE 28 H A - 186.6 - - - -80.6 -29.3 - - - 173.2 -.7 33.2 - * * +* +* 29 ASN 29 H A - 170.8 - - - -67.4 -38.3 - - - 179.2 -2.0 34.2 - 30 GLU 30 H A - 194.9 - - - -64.0 -28.8 - - - 184.6 -2.1 35.5 - 31 TYR 31 H A - 186.8 - - - -68.0 -27.4 - - - 177.6 -.9 34.0 - * * * 32 PHE 32 h b 66.3 - - - - - - - - - 172.6 -1.0 32.2 - * * * 33 PRO 33 - - - - - -74.5 - - - - - 182.6 - 38.6 - * * 34 ALA 34 B - - - - - - - - - - 175.5 - 34.7 - 35 PRO 35 - - - - - -65.9 - - - - - 183.6 - 38.1 - * * 36 PHE 36 B - 181.4 - - - - - - - - 176.7 - 34.5 - 37 PRO 37 - - - - - -95.7 - - - - - 177.3 - 39.6 - +** +* +** 38 ILE 38 e a - - -59.5 - - - - - - - 180.3 - 33.1 - 39 THR 39 E B 45.4 - - - - - - - - - 177.5 - 33.4 - * * 40 VAL 40 E B - - -57.0 - - - - - - - 185.4 -3.2 33.8 - +* +* 41 ASP 41 E B - - -63.8 - - - - - - - 175.0 -2.2 33.1 - 42 LEU 42 E B - - -58.2 176.1 - - - - - - 181.1 -3.1 36.7 - * * 43 LEU 43 E B - - -70.9 - - - - - - - 180.4 -3.5 33.2 - +* +* 44 ASP 44 e B - 147.4 - - - - - - - - 183.4 -2.5 34.4 - ** ** 45 TYR 45 S A 60.3 - - - - - - - - - 177.3 - 33.0 - 46 SER 46 S A - 181.8 - - - - - - - - 176.3 - 33.7 - 47 GLY 47 S - - - - - - - - - - - 181.1 - - - 48 ARG 48 e B - - -62.4 182.5 - - - - - - 177.6 - 32.8 - 49 SER 49 E B 53.1 - - - - - - - - - 177.8 - 33.7 - 50 TRP 50 E B - - -65.0 - - - - - - - 178.7 -2.2 34.5 - 51 THR 51 E B - - -55.0 - - - - - - - 182.9 - 34.2 - 52 VAL 52 E B 56.5 - - - - - - - - - 181.8 -2.7 31.9 - 53 ARG 53 E B - 189.8 - 181.5 - - - - - - 190.0 -2.9 35.9 - +* * +* 54 MET 54 E B - 178.7 - 180.9 - - - - - - 178.6 -1.2 36.1 - * * 55 LYS 55 E B - - -70.5 - - - - - - - 173.3 -3.0 35.2 - * * * 56 LYS 56 E B - 170.1 - 164.1 - - - - - - 183.5 - 31.9 - 57 ARG 57 E b - - -58.1 176.5 - - - - - - 177.1 -3.3 35.7 - +* +* 58 GLY 58 T - - - - - - - - - - - 187.1 - - - * * Residue-by-residue listing for refined_9 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 - - -55.9 - - - - - - - 183.4 -.6 34.9 - +* +* 60 LYS 60 E B 57.8 - - 180.9 - - - - - - 178.3 -2.7 34.2 - 61 VAL 61 E B - 179.6 - - - - - - - - 176.4 -1.0 34.5 - * * 62 PHE 62 E B - - -64.5 - - - - - - - 171.6 -2.9 34.8 - * * * 63 LEU 63 E B - - -59.5 177.0 - - - - - - 190.9 -3.1 35.4 - +* * +* 64 THR 64 e ~a 55.3 - - - - - - - - - 182.2 -3.0 31.8 - ** * ** 65 VAL 65 T B - 180.6 - - - - - - - - 183.9 - 34.4 - 66 GLY 66 h - - - - - - - - - - - 173.2 - - - * * 67 TRP 67 H A - 165.4 - - - -62.4 -32.0 - - - 179.4 -1.1 34.8 - * * * 68 GLU 68 H A - 175.2 - 181.6 - -61.7 -33.7 - - - 179.4 -.9 34.6 - +* +* 69 ASN 69 H A - - -59.7 - - -69.0 -37.8 - - - 181.5 -.5 34.1 - ** ** 70 PHE 70 H A - 175.2 - - - -73.0 -47.5 - - - 182.0 -1.3 34.6 - 71 VAL 71 H A 71.8 - - - - -61.1 -44.8 - - - 179.0 -3.3 33.3 - +* +* 72 LYS 72 H A - - -54.1 - - -72.4 -48.2 - - - 187.0 -2.2 32.4 - * * 73 ASP 73 H A - 178.6 - - - -72.8 -38.2 - - - 182.7 -2.8 31.9 - 74 ASN 74 H A - 185.6 - - - -84.4 -18.7 - - - 182.4 -2.6 34.4 - +* +* +* 75 ASN 75 h l - 176.0 - - - - - - - - 178.3 -.7 31.6 - +* +* 76 LEU 76 t B 48.4 - - - - - - - - - 184.4 -1.2 28.3 - * * +* +* 77 GLU 77 t B - - -56.6 176.5 - - - - - - 181.1 - 35.8 - 78 ASP 78 T B 62.4 - - - - - - - - - 182.5 - 32.2 - 79 GLY 79 T - - - - - - - - - - - 177.2 - - - 80 LYS 80 e B - - -55.1 184.0 - - - - - - 185.1 -1.5 34.0 - 81 TYR 81 E B - - -62.9 - - - - - - - 179.6 - 33.5 - 82 LEU 82 E B 68.5 - - 180.1 - - - - - - 178.5 -.6 33.0 - +* +* 83 GLN 83 E B - 182.7 - 180.7 - - - - - - 181.1 -2.6 35.2 - 84 PHE 84 E B - - -64.5 - - - - - - - 173.2 -3.4 34.8 - * +* +* 85 ILE 85 E B - - -60.1 180.1 - - - - - - 179.3 -2.6 33.8 - 86 TYR 86 E B - - -55.4 - - - - - - - 177.6 -3.4 36.8 - +* +* 87 ASP 87 e A 72.3 - - - - - - - - - 183.6 -.8 34.4 - +* +* 88 ARG 88 S ~l - 183.9 - 179.2 - - - - - - 185.1 - 31.0 - ** ** 89 ASP 89 S ~b - 184.5 - - - - - - - - 177.8 - 36.2 - ** ** 90 ARG 90 e A 60.8 - - 174.2 - - - - - - 181.6 - 34.3 - 91 THR 91 E B - - -57.4 - - - - - - - 180.6 - 35.0 - 92 PHE 92 E B - - -64.9 - - - - - - - 174.0 -2.8 36.7 - * * * 93 TYR 93 E B - - -60.5 - - - - - - - 184.7 -2.3 34.2 - 94 VAL 94 E B 59.5 - - - - - - - - - 176.2 -2.3 32.1 - Residue-by-residue listing for refined_9 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 ----------------------------------------------------------------------------------------------------------------------------------- 95 ILE 95 E B - - -58.7 178.7 - - - - - - 176.4 -3.5 35.0 - +* +* 96 ILE 96 E B - - -57.4 176.4 - - - - - - 180.3 -.6 36.0 - +* +* 97 TYR 97 e B - - -62.8 - - - - - - - 190.3 -2.0 31.9 - +* +* 98 GLY 98 S - - - - - - - - - - - 176.0 -.6 - - +* +* 99 HIS 99 S A - 184.0 - - - - - - - - 178.1 - 33.0 - 100 ASN 100 b - 179.9 - - - - - - - - 181.1 - 34.2 - 101 MET 101 b - 181.9 - 178.4 - - - - - - 182.8 - 33.3 - 102 CYS 102 - - 182.6 - - - - - - - - - -1.6 35.5 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * ** +** +** +* +* +* ** +* +** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 59.4 180.2 -59.4 179.1 -73.2 -69.2 -34.9 - - - 180.0 -2.0 34.2 Standard deviations: 7.4 8.5 7.3 4.5 14.4 7.1 8.2 - - - 4.0 1.0 1.8 Numbers of values: 17 34 37 27 5 14 14 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_9 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 - 1.232 1.524 1.540 1.481 - 117.42 120.36 110.09 111.99 112.09 122.22 * * 2 ALA 2 1.339 1.227 1.513 1.519 1.468 121.58 113.50 122.33 110.81 109.08 110.50 124.16 * * 3 ASP 3 1.289 1.228 1.530 1.549 1.425 125.33 116.40 121.50 111.56 108.70 109.07 122.00 +** +* ** +** 4 THR 4 1.301 1.241 1.520 1.543 1.438 120.55 116.62 120.68 111.62 110.81 111.56 122.69 ** * * ** 5 GLY 5 1.301 1.223 1.485 - 1.431 119.26 115.25 120.84 - 113.55 - 123.90 +* +* * +* 6 GLU 6 1.276 1.237 1.507 1.538 1.448 123.51 115.73 120.64 109.45 109.05 113.06 123.62 +*** * +* +*** 7 VAL 7 1.296 1.231 1.510 1.571 1.445 122.72 117.67 119.84 110.28 107.85 112.84 122.46 ** * * ** 8 GLN 8 1.299 1.236 1.510 1.521 1.415 120.83 115.82 120.76 112.68 110.61 110.28 123.41 ** ** * ** 9 PHE 9 1.303 1.219 1.524 1.537 1.436 122.10 116.15 120.67 110.72 110.65 108.96 123.18 +* * +* 10 MET 10 1.303 1.229 1.516 1.531 1.445 123.39 117.10 120.00 109.77 108.74 109.27 122.89 +* +* 11 LYS 11 1.313 1.230 1.516 1.549 1.453 121.76 118.20 119.83 108.13 111.20 111.69 121.94 * * * * Residue-by-residue listing for refined_9 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 PRO 12 1.341 1.239 1.538 1.546 1.447 121.38 116.82 120.74 110.07 108.28 104.20 122.44 * * * * 13 PHE 13 1.293 1.232 1.517 1.539 1.453 121.68 116.44 120.59 112.39 110.56 111.20 122.95 +** * +** 14 ILE 14 1.309 1.219 1.529 1.556 1.440 121.70 116.91 120.17 110.23 109.41 109.78 122.87 * * * 15 SER 15 1.327 1.238 1.558 1.549 1.476 123.80 116.27 121.59 111.58 111.89 108.96 122.13 +* * +* 16 GLU 16 1.302 1.233 1.539 1.563 1.438 122.07 116.93 120.77 112.87 109.12 108.34 122.15 +* +* * * * +* 17 LYS 17 1.319 1.243 1.523 1.531 1.453 120.09 116.10 120.57 110.53 111.97 110.08 123.21 18 SER 18 1.314 1.215 1.539 1.523 1.446 122.99 117.49 120.43 110.89 112.72 109.41 122.08 * * 19 SER 19 1.322 1.232 1.530 1.518 1.455 120.77 117.49 120.65 111.41 112.41 111.77 121.84 20 LYS 20 1.318 1.226 1.526 1.533 1.446 118.98 116.70 120.97 110.86 111.17 111.31 122.33 +* +* 21 SER 21 1.314 1.218 1.523 1.524 1.448 122.01 117.08 119.85 109.19 109.40 109.13 123.07 * * 22 LEU 22 1.309 1.243 1.523 1.562 1.448 122.03 115.67 121.01 112.15 107.96 110.33 123.29 * +* * * +* 23 GLU 23 1.303 1.238 1.525 1.543 1.452 122.58 116.86 120.47 107.31 109.69 111.88 122.67 +* * +* 24 ILE 24 1.296 1.242 1.533 1.552 1.446 121.99 117.97 119.76 109.52 108.35 110.84 122.24 ** * ** 25 PRO 25 1.356 1.249 1.521 1.528 1.471 122.93 115.41 120.99 109.37 112.28 104.22 123.57 * * * 26 LEU 26 1.315 1.234 1.524 1.550 1.450 122.97 116.07 120.71 110.87 111.52 111.85 123.19 * * * 27 GLY 27 1.324 1.225 1.517 - 1.447 121.40 116.96 120.60 - 112.42 - 122.42 28 PHE 28 1.320 1.219 1.527 1.540 1.458 120.81 115.83 121.28 112.12 108.81 110.72 122.87 * * 29 ASN 29 1.323 1.226 1.522 1.538 1.463 121.86 115.42 121.36 110.51 109.87 110.48 123.21 30 GLU 30 1.326 1.233 1.535 1.559 1.463 123.42 114.99 121.43 111.39 108.38 108.26 123.41 * * * * 31 TYR 31 1.318 1.238 1.539 1.535 1.437 123.37 117.74 119.93 111.80 111.80 108.94 122.31 * * 32 PHE 32 1.331 1.235 1.539 1.564 1.457 120.38 117.47 121.13 111.01 112.08 112.24 121.34 +* * * +* 33 PRO 33 1.340 1.238 1.520 1.531 1.445 122.27 116.34 120.75 109.97 109.76 104.55 122.91 * * * 34 ALA 34 1.297 1.239 1.516 1.531 1.435 121.71 117.63 119.96 110.33 109.80 110.16 122.40 ** * ** 35 PRO 35 1.335 1.236 1.529 1.531 1.461 122.56 116.93 120.12 110.84 110.07 104.20 122.94 * * 36 PHE 36 1.314 1.239 1.534 1.538 1.454 121.97 116.99 120.65 110.38 111.27 109.75 122.33 * * 37 PRO 37 1.339 1.238 1.535 1.530 1.440 123.31 116.94 121.03 110.24 111.20 102.49 122.01 +* +* 38 ILE 38 1.297 1.231 1.524 1.559 1.433 120.20 116.56 120.81 111.01 109.17 112.22 122.59 ** * ** 39 THR 39 1.304 1.238 1.520 1.540 1.433 121.43 115.49 121.01 110.51 111.99 111.08 123.48 +* * +* 40 VAL 40 1.310 1.237 1.540 1.573 1.444 124.13 118.84 119.39 110.97 106.85 112.02 121.76 * * * * +* +* Residue-by-residue listing for refined_9 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 ----------------------------------------------------------------------------------------------------------------------------------- 41 ASP 41 1.313 1.233 1.505 1.543 1.473 119.62 114.86 121.40 108.38 113.02 113.09 123.74 * * +* +* 42 LEU 42 1.308 1.240 1.518 1.542 1.439 123.59 117.02 120.22 108.24 106.55 110.10 122.75 * * +* +* 43 LEU 43 1.303 1.241 1.498 1.551 1.443 121.22 114.48 121.22 110.08 111.13 112.27 124.26 +* * * * +* 44 ASP 44 1.294 1.233 1.519 1.534 1.440 124.16 115.32 121.03 111.34 111.05 109.09 123.65 ** * ** 45 TYR 45 1.317 1.239 1.533 1.539 1.455 123.62 117.37 120.15 110.98 112.71 110.79 122.48 * * 46 SER 46 1.321 1.237 1.533 1.551 1.446 121.16 115.83 121.15 111.82 108.38 110.59 123.01 * * * 47 GLY 47 1.320 1.230 1.503 - 1.434 121.04 116.88 120.53 - 113.19 - 122.60 * * 48 ARG 48 1.306 1.233 1.520 1.527 1.444 121.13 115.84 121.22 110.85 111.66 111.47 122.91 +* +* 49 SER 49 1.300 1.242 1.521 1.536 1.433 121.94 116.03 120.86 111.32 110.49 110.43 123.08 ** * ** 50 TRP 50 1.300 1.227 1.512 1.550 1.451 122.26 117.04 120.23 109.56 108.71 111.65 122.72 ** ** 51 THR 51 1.297 1.236 1.531 1.543 1.434 120.78 116.19 120.91 110.44 108.93 111.06 122.89 ** * ** 52 VAL 52 1.303 1.223 1.534 1.579 1.438 122.21 116.11 120.87 113.13 111.00 111.21 123.01 +* * * +* +* 53 ARG 53 1.306 1.248 1.533 1.532 1.435 123.11 115.87 120.95 111.11 107.57 108.03 123.17 +* * * * +* 54 MET 54 1.308 1.214 1.521 1.539 1.462 122.72 116.46 120.90 110.02 111.40 107.90 122.64 * +* +* 55 LYS 55 1.313 1.224 1.501 1.550 1.452 121.88 116.50 120.36 106.70 110.32 112.92 123.15 * * +* * +* 56 LYS 56 1.297 1.228 1.484 1.524 1.434 121.49 114.67 121.29 112.34 108.96 112.52 124.02 ** +* * * * ** 57 ARG 57 1.273 1.232 1.500 1.538 1.436 122.75 115.51 120.34 108.48 109.07 110.85 124.13 +*** * * +*** 58 GLY 58 1.305 1.245 1.514 - 1.443 122.95 115.00 121.28 - 115.03 - 123.69 +* * +* 59 GLU 59 1.311 1.224 1.523 1.548 1.431 122.91 117.68 120.18 108.69 111.53 111.07 122.14 * * * 60 LYS 60 1.317 1.235 1.526 1.520 1.435 120.54 115.76 121.15 110.47 112.51 109.60 123.09 * * 61 VAL 61 1.320 1.230 1.530 1.575 1.452 122.86 117.08 120.26 109.14 108.80 112.12 122.64 * * 62 PHE 62 1.312 1.240 1.514 1.539 1.444 121.74 115.98 120.72 108.12 110.55 111.90 123.30 * * * 63 LEU 63 1.303 1.211 1.503 1.535 1.443 122.06 117.03 120.18 109.75 105.22 110.85 122.77 +* * ** ** 64 THR 64 1.296 1.237 1.539 1.556 1.445 120.27 115.08 121.47 111.14 115.09 111.38 123.40 ** * ** 65 VAL 65 1.307 1.224 1.516 1.556 1.449 123.74 116.90 120.16 110.84 109.31 110.41 122.92 +* * +* 66 GLY 66 1.312 1.226 1.492 - 1.438 120.38 115.93 120.74 - 110.77 - 123.31 * * * 67 TRP 67 1.335 1.231 1.500 1.547 1.461 121.79 113.54 122.15 109.94 107.50 111.03 124.24 * * * * Residue-by-residue listing for refined_9 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 ----------------------------------------------------------------------------------------------------------------------------------- 68 GLU 68 1.303 1.212 1.539 1.520 1.426 123.30 116.52 121.11 111.59 109.96 108.67 122.30 +* +* * +* 69 ASN 69 1.317 1.197 1.508 1.538 1.455 121.60 115.46 121.21 109.86 109.53 111.47 123.25 +* +* 70 PHE 70 1.301 1.234 1.516 1.542 1.446 123.72 115.97 120.62 110.79 110.64 109.58 123.39 ** * ** 71 VAL 71 1.326 1.239 1.529 1.583 1.447 121.76 115.61 121.10 111.17 109.62 111.75 123.29 +* +* 72 LYS 72 1.320 1.224 1.531 1.537 1.446 122.00 117.23 120.10 110.59 112.40 112.13 122.66 73 ASP 73 1.342 1.233 1.513 1.538 1.489 120.89 117.05 120.50 110.65 113.48 112.06 122.40 +* +* 74 ASN 74 1.307 1.230 1.533 1.538 1.456 120.51 115.92 120.77 110.19 110.33 110.31 123.26 +* +* 75 ASN 75 1.333 1.244 1.519 1.548 1.478 123.36 115.53 121.85 110.64 112.06 113.22 122.60 * +* +* 76 LEU 76 1.292 1.231 1.523 1.566 1.427 122.11 115.29 121.16 115.74 112.19 112.63 123.50 +** +* +* +** * +** 77 GLU 77 1.316 1.246 1.520 1.530 1.452 123.57 117.34 119.20 109.71 108.16 109.40 123.45 * * * 78 ASP 78 1.339 1.235 1.515 1.555 1.475 121.87 115.49 121.25 110.47 111.15 113.02 123.23 * * * 79 GLY 79 1.305 1.237 1.509 - 1.432 121.25 115.97 120.98 - 111.11 - 123.04 +* * +* 80 LYS 80 1.316 1.233 1.523 1.537 1.453 121.88 118.25 119.54 111.29 108.04 110.68 122.21 * * * 81 TYR 81 1.324 1.244 1.491 1.536 1.443 120.04 115.08 120.87 110.18 110.93 111.69 124.03 +* +* 82 LEU 82 1.302 1.243 1.521 1.555 1.426 122.47 115.72 120.78 111.05 109.94 112.00 123.48 +* * +* +* 83 GLN 83 1.297 1.222 1.521 1.533 1.436 123.14 117.05 120.23 110.65 108.15 109.58 122.70 ** * * ** 84 PHE 84 1.299 1.229 1.502 1.533 1.444 121.78 116.21 120.45 108.28 111.01 111.59 123.34 ** * ** 85 ILE 85 1.301 1.235 1.513 1.556 1.439 121.49 116.30 120.51 109.63 107.84 112.91 123.14 +* * * +* 86 TYR 86 1.296 1.233 1.498 1.532 1.434 122.21 117.48 119.86 107.30 107.96 110.53 122.64 ** * * * * ** 87 ASP 87 1.311 1.220 1.523 1.543 1.464 120.37 114.97 120.84 109.27 108.83 111.75 124.16 * * 88 ARG 88 1.336 1.239 1.515 1.532 1.454 124.88 113.36 122.17 113.13 109.34 112.69 124.37 +* * +* * +* 89 ASP 89 1.309 1.233 1.528 1.569 1.434 126.23 118.55 118.90 111.04 102.92 109.14 122.53 * +* * +** * * +** +** 90 ARG 90 1.293 1.237 1.524 1.532 1.454 122.23 114.77 121.83 110.01 108.56 111.24 123.39 +** +** 91 THR 91 1.298 1.236 1.540 1.536 1.421 122.62 115.76 121.09 111.01 110.13 108.98 123.11 ** +* * ** 92 PHE 92 1.317 1.229 1.521 1.548 1.449 122.79 117.19 120.27 107.59 109.76 109.99 122.53 * * 93 TYR 93 1.303 1.234 1.518 1.535 1.451 121.11 117.21 120.02 110.38 107.84 111.27 122.75 +* * +* 94 VAL 94 1.317 1.233 1.537 1.571 1.453 120.83 115.78 121.76 111.04 112.89 112.11 122.44 * * 95 ILE 95 1.305 1.217 1.518 1.554 1.438 122.05 116.14 120.77 108.41 109.03 111.92 123.08 +* * +* Residue-by-residue listing for refined_9 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 ----------------------------------------------------------------------------------------------------------------------------------- 96 ILE 96 1.291 1.237 1.502 1.554 1.446 122.85 117.18 120.00 109.29 106.46 110.28 122.81 +** * +* +** 97 TYR 97 1.295 1.241 1.506 1.520 1.430 120.22 115.03 121.27 113.54 109.32 110.98 123.67 ** * +* ** 98 GLY 98 1.309 1.238 1.504 - 1.431 121.28 118.78 119.55 - 107.78 - 121.67 * * * +* +* 99 HIS 99 1.298 1.226 1.506 1.538 1.446 118.26 114.21 121.10 111.17 107.62 112.49 124.68 ** +* * * * ** 100 ASN 100 1.314 1.230 1.495 1.547 1.455 125.38 116.68 119.97 109.77 106.92 112.38 123.29 * * ** +* * ** 101 MET 101 1.307 1.217 1.521 1.536 1.446 121.52 115.46 121.34 111.71 109.73 110.68 123.08 +* +* 102 CYS 102 1.291 - 1.504 1.547 1.423 123.45 - - 110.75 107.03 109.68 - +** * +* * +** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: +*** +* +* +* ** +** * * +** +** +* * +*** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_9 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 1.273 1.342 1.309 .013 +*** * C-N (Pro) 1.341 .016 5 1.335 1.356 1.342 .007 C-O C-O 1.231 .020 101 1.197 1.249 1.232 .009 +* CA-C CH1E-C (except Gly) 1.525 .021 95 1.484 1.558 1.521 .013 +* +* CH2G*-C (Gly) 1.516 .018 7 1.485 1.517 1.504 .011 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.519 1.531 1.525 .006 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.536 1.583 1.559 .014 +* CH1E-CH2E (the rest) 1.530 .020 75 1.518 1.569 1.540 .011 +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.415 1.489 1.447 .013 ** +* NH1-CH2G* (Gly) 1.451 .016 7 1.431 1.447 1.437 .006 * N-CH1E (Pro) 1.466 .015 5 1.440 1.471 1.453 .011 +* ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_9 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 89 113.36 118.84 116.29 1.09 * * CH2G*-C-NH1 (Gly) 116.4 2.1 7 115.00 118.78 116.39 1.19 * CH1E-C-N (Pro) 116.9 1.5 5 115.41 116.94 116.49 .58 O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 121.34 124.68 122.98 .65 * * O-C-N (Pro) 122.0 1.4 5 122.01 123.57 122.77 .52 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.26 126.23 122.10 1.38 +* +** C-NH1-CH2G* (Gly) 120.6 1.7 7 119.26 122.95 121.08 1.03 * C-N-CH1E (Pro) 122.6 5.0 5 121.38 123.31 122.49 .66 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.90 122.33 120.71 .64 * CH2G*-C-O (Gly) 120.8 2.1 7 119.55 121.28 120.65 .50 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.33 110.81 110.57 .24 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.41 113.13 110.52 1.04 +* CH2E-CH1E-C (the rest) 110.1 1.9 75 106.70 115.74 110.48 1.50 +* +** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 102.92 115.09 109.85 1.96 +** * NH1-CH2G*-C (Gly) 112.5 2.9 7 107.78 115.03 111.98 2.18 +* N-CH1E-C (Pro) 111.8 2.5 5 108.28 112.28 110.32 1.36 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 110.16 110.50 110.33 .17 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.98 112.91 111.36 1.00 * N-CH1E-CH2E (Pro) 103.0 1.1 5 102.49 104.55 103.93 .73 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.90 113.22 110.80 1.37 +* +* ------------------------------------------------------------------------------------------------------------- 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_9 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] 3 3.4% 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 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 4.0 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 1.8 3.1 1.6 -.8 Inside e. H-bond energy st dev 60 1.0 .8 .2 .9 Inside f. Overall G-factor 102 .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 17 7.4 18.1 6.5 -1.7 BETTER b. Chi-1 trans st dev 34 8.5 19.0 5.3 -2.0 BETTER c. Chi-1 gauche plus st dev 37 7.3 17.5 4.9 -2.1 BETTER d. Chi-1 pooled st dev 88 9.6 18.2 4.8 -1.8 BETTER e. Chi-2 trans st dev 27 4.5 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 10.4 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 1.00 3 Residue-by-residue listing for refined_9 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.54 Chi1-chi2 distribution -.12 Chi1 only -.08 Chi3 & chi4 .50 Omega -.14 ------ -.18 ===== Main-chain covalent forces:- Main-chain bond lengths .02 Main-chain bond angles .39 ------ .23 ===== OVERALL AVERAGE -.03 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.