Residue-by-residue listing for refined_16 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 - - 180.2 - 182.5 - - - - - - 181.7 - 34.7 - 2 ALA 2 ~p - - - - - - - - - - 175.5 - 32.8 - ** ** 3 ASP 3 b - 192.7 - - - - - - - - 187.4 - 32.8 - * * 4 THR 4 A - - -54.1 - - - - - - - 179.6 -.7 35.1 - +* +* 5 GLY 5 S - - - - - - - - - - - 180.7 - - - 6 GLU 6 B 56.5 - - 177.6 - - - - - - 180.0 - 33.5 - 7 VAL 7 E B - - -59.5 - - - - - - - 178.2 -3.2 32.8 - +* +* 8 GLN 8 E B - 200.9 - - - - - - - - 180.2 - 36.5 - * * 9 PHE 9 E B - 189.1 - - - - - - - - 185.4 -1.2 35.6 - * * 10 MET 10 E B 56.9 - - 177.7 - - - - - - 178.7 - 33.5 - 11 LYS 11 E B 50.4 - - - - - - - - - 177.0 -1.7 31.0 - 12 PRO 12 - - - - - -79.3 - - - - - 177.6 - 38.7 - * * * 13 PHE 13 B 55.2 - - - - - - - - - 183.2 - 33.5 - 14 ILE 14 h B - - -63.6 - - - - - - - 186.3 - 32.7 - * * 15 SER 15 H A - - -47.7 - - -53.9 -24.5 - - - 180.6 -.5 35.5 - * * ** ** 16 GLU 16 H A - 179.3 - 184.1 - -60.1 -45.2 - - - 181.3 - 36.5 - 17 LYS 17 H a - - -68.5 182.8 - -110.8 -34.2 - - - 182.0 -1.6 30.6 - +*** +*** Residue-by-residue listing for refined_16 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 H A - - -55.2 - - -74.1 5.2 - - - 170.0 -3.5 32.4 - +*** +* ** +*** 19 SER 19 h A - 177.5 - - - - - - - - 180.6 -.6 35.1 - +* +* 20 LYS 20 T a - - -66.1 - - - - - - - 181.8 -2.4 33.6 - 21 SER 21 t B - - -56.6 - - - - - - - 180.1 -3.2 34.7 - +* +* 22 LEU 22 E B - 193.9 - 181.1 - - - - - - 180.2 -1.9 35.2 - 23 GLU 23 E B 56.4 - - 180.1 - - - - - - 180.9 - 32.5 - 24 ILE 24 E B - - -61.9 - - - - - - - 176.1 -2.6 35.7 - 25 PRO 25 h - - - - - -65.8 - - - - - 182.3 - 39.0 - * * 26 LEU 26 H A - 190.2 - 169.5 - -58.2 -38.2 - - - 181.2 - 34.6 - 27 GLY 27 H - - - - - - -62.2 -29.0 - - - 178.8 - - - 28 PHE 28 H A - 188.3 - - - -88.7 -20.9 - - - 180.8 -1.2 33.8 - +* +* * +* 29 ASN 29 H A - 177.6 - - - -74.6 -48.1 - - - 183.7 -1.3 36.8 - * * 30 GLU 30 h A 62.9 - - - - - - - - - 181.2 -2.7 30.7 - 31 TYR 31 T A - 192.4 - - - - - - - - 176.0 - 35.8 - 32 PHE 32 t b 61.3 - - - - - - - - - 174.2 -.9 31.1 - * * 33 PRO 33 - - - - - -77.1 - - - - - 183.6 - 38.2 - * * * 34 ALA 34 B - - - - - - - - - - 170.7 - 34.8 - +* +* 35 PRO 35 - - - - - -67.7 - - - - - 183.6 - 39.1 - * * 36 PHE 36 B 54.8 - - - - - - - - - 178.0 - 30.9 - 37 PRO 37 - - - - - -80.8 - - - - - 179.0 - 39.1 - * * * 38 ILE 38 e A - - -60.3 - - - - - - - 182.6 - 33.1 - 39 THR 39 E B - - -43.4 - - - - - - - 178.6 - 36.1 - +* +* 40 VAL 40 E B - - -64.6 - - - - - - - 183.6 -3.3 32.7 - +* +* 41 ASP 41 E B - - -63.7 - - - - - - - 174.4 -.9 34.1 - * * 42 LEU 42 E B - - -60.0 185.4 - - - - - - 182.4 -2.7 34.6 - 43 LEU 43 E B - - -67.9 - - - - - - - 175.4 -2.8 33.0 - * * 44 ASP 44 e B - 161.4 - - - - - - - - 186.4 -2.7 35.6 - * * * 45 TYR 45 T A 53.7 - - - - - - - - - 177.4 - 31.5 - 46 SER 46 T A - 182.7 - - - - - - - - 176.7 - 33.5 - 47 GLY 47 t - - - - - - - - - - - 181.5 -.5 - - ** ** 48 ARG 48 e B - - -69.9 - - - - - - - 178.6 - 31.1 - 49 SER 49 E B 56.8 - - - - - - - - - 179.1 - 33.2 - 50 TRP 50 E B - - -58.9 - - - - - - - 178.6 -2.6 33.9 - 51 THR 51 E B - - -52.5 - - - - - - - 182.9 - 36.3 - 52 VAL 52 E B - - -57.2 - - - - - - - 176.4 -2.4 33.1 - 53 ARG 53 E B - - -65.7 177.9 - - - - - - 184.1 -.5 33.5 - +* +* 54 MET 54 e B - 173.9 - 184.3 - - - - - - 176.6 -.7 36.4 - +* +* 55 LYS 55 E B - 192.7 - 176.8 - - - - - - 180.2 -2.7 32.1 - Residue-by-residue listing for refined_16 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 - 188.5 - - - - - - - - 181.7 - 38.2 - * * 57 ARG 57 E b - - -65.1 177.1 - - - - - - 178.8 -2.8 35.5 - 58 GLY 58 T - - - - - - - - - - - 181.5 - - - 59 GLU 59 T A - - -57.0 184.7 - - - - - - 181.8 - 34.1 - 60 LYS 60 E B - - -68.1 - - - - - - - 170.1 -3.0 36.6 - +* * +* 61 VAL 61 E B - 175.2 - - - - - - - - 179.1 -.7 33.5 - +* +* 62 PHE 62 E B - - -66.2 - - - - - - - 170.0 -2.4 34.2 - +* +* 63 LEU 63 E B - - -66.9 - - - - - - - 189.0 -2.0 33.1 - +* +* 64 THR 64 t b - 180.8 - - - - - - - - 185.0 -1.1 33.2 - * * 65 VAL 65 T B - 181.4 - - - - - - - - 189.6 - 34.8 - +* +* 66 GLY 66 h - - - - - - - - - - - 175.0 - - - 67 TRP 67 H A - 167.4 - - - -59.7 -25.2 - - - 180.2 -2.8 34.3 - * * * 68 GLU 68 H A 55.5 - - 175.4 - -60.0 -29.5 - - - 178.3 -.5 32.2 - ** ** 69 ASN 69 H A - - -65.1 - - -61.2 -39.9 - - - 182.7 -1.7 33.8 - 70 PHE 70 H A - 180.0 - - - -74.1 -47.1 - - - 182.5 -.7 33.4 - +* +* 71 VAL 71 H A 71.6 - - - - -62.4 -40.5 - - - 177.8 -2.2 32.9 - 72 LYS 72 H A - - -60.7 - - -71.7 -47.1 - - - 187.1 -2.6 33.7 - * * 73 ASP 73 H A - 177.2 - - - -75.7 -39.9 - - - 181.5 -2.6 32.4 - 74 ASN 74 H A - 184.6 - - - -92.5 -13.6 - - - 179.6 -3.0 33.0 - ** ** * ** 75 ASN 75 h l - 185.8 - - - - - - - - 181.1 -.6 32.2 - +* +* 76 LEU 76 t B 50.6 - - - - - - - - - 179.6 -1.0 29.6 - * * * 77 GLU 77 t B 54.1 - - 176.2 - - - - - - 179.8 - 34.7 - 78 ASP 78 T B 66.2 - - - - - - - - - 186.6 - 31.2 - * * 79 GLY 79 T - - - - - - - - - - - 173.5 - - - * * 80 LYS 80 t B - - -64.9 177.7 - - - - - - 185.6 -1.8 34.5 - 81 TYR 81 E B - 193.4 - - - - - - - - 188.0 -1.1 32.1 - * * * 82 LEU 82 E B - 177.7 - - - - - - - - 170.7 -.5 35.6 - +* ** ** 83 GLN 83 E B - - -64.5 - - - - - - - 187.1 -3.1 35.9 - * * * 84 PHE 84 E B - 189.2 - - - - - - - - 188.3 -1.5 35.7 - * * 85 ILE 85 E B - - -52.1 176.0 - - - - - - 176.6 -3.0 36.6 - * * 86 TYR 86 E B - 180.7 - - - - - - - - 181.9 -3.4 36.3 - +* +* 87 ASP 87 e A - 187.1 - - - - - - - - 176.0 -1.4 33.1 - 88 ARG 88 S ~b - 180.4 - - - - - - - - 181.3 - 33.6 - ** ** 89 ASP 89 S b 63.4 - - - - - - - - - 185.3 - 35.6 - Residue-by-residue listing for refined_16 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 - - -55.3 - - - - - - - 177.9 - 34.6 - 91 THR 91 E B - - -57.0 - - - - - - - 180.3 - 35.1 - 92 PHE 92 E B - - -53.6 - - - - - - - 177.5 -1.6 36.8 - 93 TYR 93 E B - - -55.3 - - - - - - - 184.4 -2.2 33.7 - 94 VAL 94 E B - 180.5 - - - - - - - - 175.6 -2.2 34.9 - 95 ILE 95 E B - - -59.6 177.8 - - - - - - 182.7 -2.5 34.7 - 96 ILE 96 E B - - -60.8 180.8 - - - - - - 175.8 - 33.9 - 97 TYR 97 E B - - -59.8 - - - - - - - 179.9 -2.8 35.5 - * * 98 GLY 98 - - - - - - - - - - - 180.9 - - - 99 HIS 99 b - - -63.2 - - - - - - - 176.3 - 31.6 - 100 ASN 100 b - 181.1 - - - - - - - - 181.0 -2.1 33.8 - 101 MET 101 a - - -59.7 177.1 - - - - - - 177.1 - 35.7 - 102 CYS 102 - - 186.6 - - - - - - - - - - 34.4 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * +* * +*** +*** +* ** * +*** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 57.9 183.4 -60.3 179.2 -74.1 -71.2 -32.4 - - - 180.2 -1.9 34.2 Standard deviations: 5.7 8.1 5.9 3.9 6.9 15.2 14.4 - - - 4.2 .9 2.0 Numbers of values: 16 33 39 21 5 16 16 0 0 0 101 57 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_16 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 - 1.237 1.516 1.534 1.465 - 116.07 120.09 109.79 109.40 110.64 123.84 2 ALA 2 1.338 1.239 1.524 1.533 1.474 124.37 116.20 121.38 110.42 111.73 111.81 122.39 * * 3 ASP 3 1.298 1.226 1.512 1.531 1.432 120.92 114.27 121.96 112.67 107.16 111.48 123.55 ** * * * ** 4 THR 4 1.306 1.238 1.540 1.554 1.444 123.53 116.40 120.79 110.81 111.70 108.62 122.80 +* * +* +* 5 GLY 5 1.320 1.237 1.514 - 1.442 120.57 116.58 120.00 - 111.80 - 123.42 6 GLU 6 1.322 1.249 1.529 1.532 1.461 122.41 115.96 121.36 110.35 111.97 110.81 122.68 7 VAL 7 1.302 1.235 1.504 1.560 1.430 121.61 115.71 121.60 110.00 110.37 113.30 122.68 +* * * +* 8 GLN 8 1.269 1.235 1.510 1.548 1.404 121.49 117.79 119.69 111.72 103.83 107.93 122.50 **** +** +** +* **** 9 PHE 9 1.289 1.249 1.503 1.548 1.432 120.24 116.31 120.10 111.15 107.28 108.87 123.46 +** * * * +** 10 MET 10 1.286 1.235 1.512 1.527 1.445 121.55 115.68 121.00 110.84 111.89 110.57 123.27 *** *** 11 LYS 11 1.315 1.233 1.510 1.567 1.445 122.69 117.43 120.30 111.07 111.10 114.36 122.24 * +* ** ** 12 PRO 12 1.330 1.243 1.529 1.530 1.444 122.23 115.84 121.24 110.67 111.32 103.45 122.91 * * Residue-by-residue listing for refined_16 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 1.296 1.230 1.516 1.546 1.434 122.29 117.04 120.26 112.10 108.47 110.73 122.68 ** * * ** 14 ILE 14 1.311 1.228 1.518 1.582 1.442 120.85 116.28 120.11 110.85 109.42 113.09 123.60 * +* +* 15 SER 15 1.333 1.225 1.533 1.522 1.479 124.60 116.07 120.74 109.25 112.52 108.71 123.17 * +* * +* 16 GLU 16 1.316 1.232 1.519 1.527 1.447 123.26 116.21 121.18 108.82 110.26 108.67 122.58 * * 17 LYS 17 1.307 1.226 1.505 1.533 1.439 120.32 116.39 120.58 112.90 112.32 112.25 122.88 +* * * * +* 18 SER 18 1.320 1.214 1.526 1.518 1.451 122.35 116.29 120.83 112.29 112.46 110.22 122.87 * * 19 SER 19 1.319 1.235 1.549 1.549 1.441 121.89 116.10 121.33 111.01 108.43 109.16 122.57 * * 20 LYS 20 1.345 1.225 1.532 1.562 1.462 122.19 117.49 120.33 109.03 111.50 112.51 122.17 * +* * +* 21 SER 21 1.330 1.228 1.542 1.524 1.451 120.99 116.52 121.08 109.83 112.03 109.56 122.40 22 LEU 22 1.308 1.238 1.527 1.561 1.465 121.77 116.66 120.08 110.48 107.31 109.99 123.26 * +* * +* 23 GLU 23 1.322 1.243 1.547 1.540 1.449 121.89 115.49 121.56 112.19 111.72 110.57 122.94 * * * 24 ILE 24 1.314 1.237 1.544 1.555 1.458 123.46 117.99 120.08 108.87 110.72 109.81 121.89 * * 25 PRO 25 1.355 1.244 1.539 1.533 1.474 123.12 115.29 121.21 109.40 112.52 103.78 123.47 * * * 26 LEU 26 1.324 1.232 1.542 1.558 1.465 124.24 116.50 120.65 112.01 110.78 108.30 122.83 * * * * * 27 GLY 27 1.327 1.224 1.518 - 1.458 121.32 116.84 120.74 - 113.24 - 122.42 28 PHE 28 1.312 1.225 1.536 1.542 1.447 120.88 115.33 121.57 111.96 109.30 109.81 123.08 * * 29 ASN 29 1.323 1.236 1.527 1.532 1.461 122.76 116.33 120.89 107.40 111.50 109.32 122.76 * * 30 GLU 30 1.321 1.241 1.514 1.560 1.459 121.71 114.86 121.27 114.00 111.65 111.50 123.86 * ** ** 31 TYR 31 1.318 1.230 1.533 1.532 1.444 123.40 115.94 121.08 110.72 109.10 108.08 122.97 * * 32 PHE 32 1.328 1.242 1.541 1.568 1.443 121.84 117.64 121.50 112.28 111.22 112.78 120.73 +* * * * +* 33 PRO 33 1.337 1.240 1.518 1.523 1.442 121.86 115.37 121.06 110.32 109.99 104.69 123.56 +* * +* * +* 34 ALA 34 1.286 1.239 1.519 1.531 1.442 122.85 118.80 119.22 110.21 109.54 110.01 121.97 *** * *** 35 PRO 35 1.342 1.242 1.531 1.541 1.464 121.73 118.02 119.84 110.03 108.18 103.86 122.13 * * 36 PHE 36 1.311 1.236 1.536 1.531 1.415 120.87 116.32 121.18 113.08 113.35 111.31 122.46 * ** +* ** 37 PRO 37 1.342 1.220 1.530 1.534 1.461 123.58 117.67 120.33 110.55 110.72 102.96 121.97 38 ILE 38 1.307 1.232 1.531 1.561 1.449 120.22 116.59 120.87 110.33 110.18 112.40 122.50 +* +* 39 THR 39 1.316 1.236 1.533 1.539 1.441 120.65 115.97 120.67 108.32 109.52 110.02 123.36 40 VAL 40 1.304 1.245 1.525 1.567 1.455 124.39 117.21 120.34 110.21 108.90 113.67 122.45 +* * * * +* 41 ASP 41 1.305 1.235 1.505 1.541 1.452 120.55 116.03 120.91 109.23 111.88 111.42 123.06 +* +* Residue-by-residue listing for refined_16 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 ----------------------------------------------------------------------------------------------------------------------------------- 42 LEU 42 1.313 1.242 1.491 1.531 1.442 121.55 116.15 120.48 108.74 107.40 112.58 123.35 * +* * * +* 43 LEU 43 1.294 1.245 1.507 1.553 1.425 121.12 113.69 121.88 110.24 111.87 112.25 124.43 ** * +* * * ** 44 ASP 44 1.290 1.236 1.501 1.529 1.436 124.63 115.72 120.61 110.54 107.68 109.16 123.67 +** * * +* * +** 45 TYR 45 1.303 1.227 1.526 1.542 1.459 123.09 117.34 120.34 112.17 114.11 110.93 122.32 +* * * +* 46 SER 46 1.306 1.235 1.536 1.537 1.434 120.67 116.26 121.27 111.81 109.06 110.51 122.47 +* * +* 47 GLY 47 1.325 1.222 1.513 - 1.439 119.92 117.63 120.17 - 114.35 - 122.20 48 ARG 48 1.308 1.234 1.512 1.547 1.466 120.60 115.94 121.06 110.98 111.93 113.69 122.96 +* +* +* 49 SER 49 1.301 1.235 1.523 1.543 1.440 121.76 116.51 120.51 111.66 110.16 110.81 122.93 +* +* 50 TRP 50 1.312 1.245 1.511 1.539 1.457 121.60 115.91 120.66 109.91 110.01 111.54 123.39 * * 51 THR 51 1.301 1.234 1.537 1.541 1.437 122.54 116.95 120.58 109.72 108.37 108.67 122.45 +* * * +* +* 52 VAL 52 1.319 1.223 1.522 1.558 1.451 120.97 116.70 120.84 109.76 111.37 112.50 122.45 53 ARG 53 1.296 1.226 1.513 1.520 1.442 121.21 116.44 120.52 111.37 109.35 110.77 123.04 ** ** 54 MET 54 1.295 1.212 1.506 1.538 1.453 122.79 118.16 119.72 109.45 109.29 108.70 122.11 ** * ** 55 LYS 55 1.314 1.239 1.520 1.525 1.433 119.07 114.57 121.47 111.20 111.49 112.22 123.96 * * * * * 56 LYS 56 1.305 1.234 1.497 1.500 1.444 124.66 115.93 120.61 108.49 106.94 106.85 123.45 +* * * +* +* ** ** 57 ARG 57 1.268 1.232 1.524 1.544 1.457 121.84 116.24 120.32 108.42 111.33 110.43 123.42 **** **** 58 GLY 58 1.322 1.239 1.525 - 1.458 122.61 115.71 120.84 - 113.87 - 123.44 * * 59 GLU 59 1.324 1.240 1.525 1.514 1.465 123.17 115.71 121.11 109.51 111.55 110.83 123.17 60 LYS 60 1.296 1.239 1.526 1.530 1.437 123.30 115.20 121.58 107.61 111.45 109.54 123.21 ** * * ** 61 VAL 61 1.297 1.235 1.494 1.568 1.438 123.22 116.76 120.38 109.52 106.35 114.31 122.80 ** * * * +* +* ** 62 PHE 62 1.287 1.243 1.478 1.539 1.425 119.97 115.78 120.77 108.97 110.51 112.33 123.43 +** ** +* * +** 63 LEU 63 1.297 1.214 1.494 1.553 1.423 120.02 115.30 120.51 111.40 104.78 113.46 124.14 ** * * +* ** +* ** 64 THR 64 1.302 1.246 1.553 1.584 1.442 123.53 116.50 120.31 113.21 111.49 109.15 123.19 +* * +* * +* * +* 65 VAL 65 1.334 1.213 1.506 1.558 1.456 123.56 114.79 121.56 109.62 108.78 111.19 123.65 * * 66 GLY 66 1.285 1.225 1.485 - 1.417 121.63 115.22 121.13 - 108.25 - 123.61 *** +* ** * *** 67 TRP 67 1.338 1.244 1.518 1.544 1.464 122.70 114.70 121.65 110.71 109.50 110.29 123.58 68 GLU 68 1.316 1.209 1.536 1.524 1.433 122.08 117.27 120.23 111.49 111.63 111.68 122.43 * * * 69 ASN 69 1.338 1.202 1.498 1.550 1.475 121.61 115.36 121.31 108.84 109.97 112.91 123.26 * * * * * 70 PHE 70 1.295 1.233 1.515 1.533 1.424 122.65 116.52 120.21 111.25 110.76 110.86 123.24 ** +* ** Residue-by-residue listing for refined_16 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 ----------------------------------------------------------------------------------------------------------------------------------- 71 VAL 71 1.336 1.228 1.520 1.571 1.462 121.03 115.26 121.23 110.48 110.09 112.65 123.52 * * 72 LYS 72 1.311 1.229 1.517 1.529 1.452 122.28 116.57 120.47 109.71 111.81 111.34 122.96 * * 73 ASP 73 1.327 1.225 1.513 1.523 1.469 120.58 117.30 120.32 110.80 114.02 111.07 122.36 * * 74 ASN 74 1.298 1.230 1.524 1.544 1.455 120.09 114.90 121.11 112.34 109.86 110.47 123.94 ** * ** 75 ASN 75 1.334 1.243 1.531 1.542 1.478 124.71 116.14 121.37 110.86 112.02 112.02 122.46 * +* +* 76 LEU 76 1.303 1.236 1.514 1.580 1.441 121.43 115.14 121.12 113.19 112.61 113.52 123.70 +* ** +* +* ** 77 GLU 77 1.306 1.247 1.508 1.517 1.441 123.69 116.52 119.81 109.91 109.04 110.57 123.67 +* * +* 78 ASP 78 1.321 1.243 1.515 1.550 1.461 121.49 115.01 121.28 111.66 110.09 113.67 123.68 * +* +* 79 GLY 79 1.298 1.236 1.501 - 1.436 122.21 114.60 121.77 - 108.07 - 123.62 ** +* ** 80 LYS 80 1.316 1.235 1.513 1.539 1.436 122.66 117.94 119.73 111.39 106.54 110.39 122.32 * +* +* 81 TYR 81 1.302 1.239 1.513 1.522 1.433 119.16 115.89 120.61 112.97 110.88 110.70 123.50 +* * * +* +* 82 LEU 82 1.316 1.242 1.517 1.528 1.423 122.09 114.10 121.66 109.62 113.00 108.67 124.24 +* * * +* 83 GLN 83 1.296 1.240 1.497 1.523 1.433 124.29 116.50 120.79 108.93 104.56 110.98 122.70 ** * * * ** ** 84 PHE 84 1.266 1.251 1.503 1.521 1.419 120.46 115.66 120.27 112.93 107.80 106.64 124.06 *4.5* * * ** * * ** *4.5* 85 ILE 85 1.307 1.235 1.506 1.558 1.442 122.41 115.36 120.92 107.17 109.85 110.73 123.72 +* +* 86 TYR 86 1.295 1.224 1.518 1.535 1.424 123.13 117.67 120.12 111.00 106.47 108.01 122.21 ** +* +* * ** 87 ASP 87 1.309 1.228 1.521 1.537 1.459 119.42 115.53 120.71 111.29 109.39 111.50 123.75 * * * 88 ARG 88 1.326 1.237 1.508 1.545 1.469 124.01 114.94 121.40 109.37 108.87 112.87 123.65 * * * 89 ASP 89 1.301 1.222 1.520 1.521 1.428 123.46 116.73 120.55 110.92 109.63 108.10 122.70 +* +* * +* 90 ARG 90 1.306 1.230 1.526 1.538 1.459 121.85 116.11 120.88 109.88 110.77 110.21 122.98 +* +* 91 THR 91 1.312 1.246 1.542 1.537 1.444 121.14 115.95 120.86 109.73 110.05 109.95 123.17 * * 92 PHE 92 1.327 1.239 1.521 1.521 1.439 122.58 116.70 120.43 107.45 109.21 109.80 122.86 * * 93 TYR 93 1.308 1.238 1.521 1.541 1.456 121.67 116.59 120.36 110.88 108.47 111.37 123.03 +* +* 94 VAL 94 1.309 1.230 1.548 1.554 1.465 121.98 116.25 120.61 108.98 112.67 110.17 123.13 * * * 95 ILE 95 1.344 1.231 1.549 1.561 1.468 123.53 117.42 120.46 109.12 108.76 111.48 122.12 * * * * 96 ILE 96 1.326 1.239 1.533 1.563 1.472 121.40 115.99 120.88 109.40 111.99 111.55 123.13 97 TYR 97 1.325 1.243 1.503 1.519 1.455 122.04 116.24 120.49 107.16 109.15 112.06 123.26 * +* +* 98 GLY 98 1.295 1.240 1.482 - 1.422 120.01 116.06 120.75 - 111.03 - 123.18 ** +* +* ** Residue-by-residue listing for refined_16 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 ----------------------------------------------------------------------------------------------------------------------------------- 99 HIS 99 1.313 1.226 1.507 1.542 1.439 120.88 114.38 121.77 111.64 110.26 113.10 123.58 * * +* +* 100 ASN 100 1.290 1.231 1.487 1.544 1.428 123.62 114.83 120.95 110.62 106.83 112.32 123.91 +** +* +* * +* * +** 101 MET 101 1.299 1.244 1.506 1.559 1.443 123.39 114.36 121.41 109.23 106.75 110.94 124.16 ** * +* ** 102 CYS 102 1.314 - 1.522 1.551 1.429 124.87 - - 111.39 105.62 110.95 - * * +* +* +* +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *4.5* * ** ** +** +* * ** +** ** * *4.5* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_16 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 1.266 1.345 1.310 .016 *4.5* * * C-N (Pro) 1.341 .016 5 1.330 1.355 1.341 .008 C-O C-O 1.231 .020 101 1.202 1.251 1.234 .009 * * CA-C CH1E-C (except Gly) 1.525 .021 95 1.478 1.553 1.520 .015 ** * CH2G*-C (Gly) 1.516 .018 7 1.482 1.525 1.506 .015 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.531 1.533 1.532 .001 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.537 1.584 1.560 .012 +* CH1E-CH2E (the rest) 1.530 .020 75 1.500 1.580 1.537 .014 * ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.404 1.479 1.447 .015 +** * NH1-CH2G* (Gly) 1.451 .016 7 1.417 1.458 1.439 .015 ** N-CH1E (Pro) 1.466 .015 5 1.442 1.474 1.457 .012 +* ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_16 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 89 113.69 118.80 116.14 .96 * * CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.60 117.63 116.09 .95 CH1E-C-N (Pro) 116.9 1.5 5 115.29 118.02 116.44 1.17 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.73 124.43 123.06 .62 * O-C-N (Pro) 122.0 1.4 5 121.97 123.56 122.81 .66 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 119.07 124.87 122.12 1.37 * +* C-NH1-CH2G* (Gly) 120.6 1.7 7 119.92 122.61 121.18 .98 * C-N-CH1E (Pro) 122.6 5.0 5 121.73 123.58 122.50 .73 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 119.22 121.96 120.78 .55 CH2G*-C-O (Gly) 120.8 2.1 7 120.00 121.77 120.77 .55 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.21 110.42 110.32 .10 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 107.17 113.21 109.78 1.20 +* CH2E-CH1E-C (the rest) 110.1 1.9 75 107.16 114.00 110.63 1.46 +* ** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 103.83 114.11 109.94 2.11 +** * NH1-CH2G*-C (Gly) 112.5 2.9 7 108.07 114.35 111.52 2.37 +* N-CH1E-C (Pro) 111.8 2.5 5 108.18 112.52 110.54 1.45 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 110.01 111.81 110.91 .90 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.62 114.31 111.29 1.71 +* +* N-CH1E-CH2E (Pro) 103.0 1.1 5 102.96 104.69 103.75 .57 +* NH1-CH1E-CH2E (the rest) 110.5 1.7 70 106.64 114.36 110.76 1.66 ** ** ------------------------------------------------------------------------------------------------------------- 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_16 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] 11 12.5% Residues in generously allowed regions [~a,~b,~l,~p] 2 2.3% 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 4.2 6.0 3.0 -.6 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 57 .9 .8 .2 .6 Inside f. Overall G-factor 102 -.1 -.4 .3 1.0 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 16 5.7 18.1 6.5 -1.9 BETTER b. Chi-1 trans st dev 33 8.1 19.0 5.3 -2.1 BETTER c. Chi-1 gauche plus st dev 39 5.9 17.5 4.9 -2.4 BETTER d. Chi-1 pooled st dev 88 8.5 18.2 4.8 -2.0 BETTER e. Chi-2 trans st dev 21 3.9 20.4 5.0 -3.3 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 8.8 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .94 3 Residue-by-residue listing for refined_16 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.58 Chi1-chi2 distribution -.43 Chi1 only .09 Chi3 & chi4 .54 Omega -.17 ------ -.25 ===== Main-chain covalent forces:- Main-chain bond lengths -.07 Main-chain bond angles .36 ------ .18 ===== OVERALL AVERAGE -.10 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.