Residue-by-residue listing for refined_8 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 - - - -65.7 - - - - - - - 176.1 - 34.1 - 2 ALA 2 b - - - - - - - - - - 181.9 - 33.4 - 3 ASP 3 b - - -61.1 - - - - - - - 180.1 - 34.3 - 4 THR 4 S A - - -55.5 - - - - - - - 178.9 -.7 34.3 - +* +* 5 GLY 5 S - - - - - - - - - - - 182.9 - - - 6 GLU 6 B 57.0 - - 178.7 - - - - - - 175.2 - 34.1 - 7 VAL 7 E B - - -64.9 - - - - - - - 184.2 -2.8 32.3 - * * 8 GLN 8 E B 54.7 - - 177.8 - - - - - - 176.0 - 35.0 - 9 PHE 9 E B - 183.4 - - - - - - - - 179.1 -2.0 34.5 - 10 MET 10 E B 62.8 - - 179.1 - - - - - - 178.5 - 34.3 - 11 LYS 11 E B 55.8 - - 171.2 - - - - - - 171.0 -1.5 34.0 - +* +* 12 PRO 12 E - - - - - -76.4 - - - - - 180.8 - 38.9 - * * 13 PHE 13 e B - - -79.7 - - - - - - - 176.4 -.7 32.8 - +* +* 14 ILE 14 t B - - -64.2 - - - - - - - 189.4 - 33.2 - +* +* 15 SER 15 T A - 187.8 - - - - - - - - 178.7 -.6 33.6 - +* +* 16 GLU 16 T A - - -56.1 180.2 - - - - - - 181.2 - 36.1 - 17 LYS 17 T A - - -67.9 - - - - - - - 181.2 -2.5 32.2 - 18 SER 18 T A 60.2 - - - - - - - - - 174.9 -2.9 33.8 - * * 19 SER 19 T A 50.8 - - - - - - - - - 179.8 - 33.9 - Residue-by-residue listing for refined_8 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 ----------------------------------------------------------------------------------------------------------------------------------- 20 LYS 20 T a - 180.9 - - - - - - - - 186.5 -1.6 34.4 - * * 21 SER 21 t B 53.0 - - - - - - - - - 176.1 -2.2 35.6 - 22 LEU 22 E B - 194.2 - 180.4 - - - - - - 180.9 -2.6 35.2 - 23 GLU 23 E B 59.2 - - 181.2 - - - - - - 176.0 -.7 34.1 - +* +* 24 ILE 24 E B - - -61.6 - - - - - - - 177.5 -2.3 34.3 - 25 PRO 25 h - - - - - -58.5 - - - - - 182.9 - 38.8 - * * 26 LEU 26 H A - 179.2 - - - -51.1 -41.7 - - - 181.1 - 33.5 - * * 27 GLY 27 H - - - - - - -58.9 -34.0 - - - 179.7 - - - 28 PHE 28 H A - 187.1 - - - -88.7 -22.8 - - - 178.5 -1.4 33.5 - +* * +* 29 ASN 29 H A - 180.5 - - - -72.7 -43.6 - - - 178.4 -1.8 34.2 - 30 GLU 30 h A - - -61.2 174.7 - - - - - - 186.0 -3.2 36.1 - * +* +* 31 TYR 31 T A - 193.5 - - - - - - - - 182.0 - 34.6 - 32 PHE 32 t b 59.1 - - - - - - - - - 165.5 -1.4 29.7 - ** * ** 33 PRO 33 - - - - - -54.4 - - - - - 186.6 - 38.3 - * * * 34 ALA 34 B - - - - - - - - - - 172.5 - 35.3 - * * 35 PRO 35 - - - - - -57.9 - - - - - 184.1 - 39.2 - +* +* 36 PHE 36 B 60.3 - - - - - - - - - 179.2 - 32.6 - 37 PRO 37 - - - - - -91.9 - - - - - 176.6 - 39.2 - ** +* ** 38 ILE 38 S A - - -63.1 - - - - - - - 182.0 - 33.6 - 39 THR 39 B - - -46.7 - - - - - - - 182.8 - 35.1 - * * 40 VAL 40 E B - 175.1 - - - - - - - - 178.6 -3.2 36.0 - +* +* 41 ASP 41 E B - - -64.6 - - - - - - - 178.2 -3.2 32.6 - +* +* 42 LEU 42 E B - - -58.9 178.7 - - - - - - 180.1 -3.5 35.4 - +* +* 43 LEU 43 E B - - -62.4 - - - - - - - 178.3 -3.2 34.1 - +* +* 44 ASP 44 E B - 167.9 - - - - - - - - 186.5 -2.9 33.8 - * * * 45 TYR 45 e A - 187.2 - - - - - - - - 178.7 -1.5 34.3 - 46 SER 46 T A - 183.4 - - - - - - - - 176.9 - 33.3 - 47 GLY 47 t - - - - - - - - - - - 182.3 -1.2 - - * * 48 ARG 48 e B - - -77.0 - - - - - - - 176.7 - 32.4 - 49 SER 49 E B 57.5 - - - - - - - - - 179.8 - 33.3 - 50 TRP 50 E B - - -67.4 - - - - - - - 177.8 -2.8 34.1 - * * 51 THR 51 E B - - -58.4 - - - - - - - 186.9 - 34.3 - * * 52 VAL 52 E B 63.2 - - - - - - - - - 175.4 -3.0 34.7 - * * 53 ARG 53 e B - - -60.9 185.0 - - - - - - 180.9 -1.8 34.7 - 54 MET 54 E B - 183.9 - - - - - - - - 181.7 -.6 34.0 - +* +* Residue-by-residue listing for refined_8 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 ----------------------------------------------------------------------------------------------------------------------------------- 55 LYS 55 E B - - -73.6 - - - - - - - 175.3 -1.6 33.8 - 56 LYS 56 B - - -53.3 - - - - - - - 183.7 - 36.7 - 57 ARG 57 t B - 183.1 - 183.4 - - - - - - 179.6 -.8 34.6 - +* +* 58 GLY 58 T - - - - - - - - - - - 179.9 - - - 59 GLU 59 T A - - -60.9 179.1 - - - - - - 177.5 - 32.6 - 60 LYS 60 t B - - -70.3 183.7 - - - - - - 182.0 -.9 33.3 - +* +* 61 VAL 61 E B - - -54.6 - - - - - - - 184.6 -.6 32.2 - +* +* 62 PHE 62 E B - - -61.6 - - - - - - - 170.2 -1.1 36.0 - +* * +* 63 LEU 63 E B - - -62.7 - - - - - - - 186.4 -2.6 32.8 - * * 64 THR 64 e ~b 57.0 - - - - - - - - - 183.2 -1.8 35.6 - ** ** 65 VAL 65 T B 62.7 - - - - - - - - - 188.5 - 33.0 - * * 66 GLY 66 h - - - - - - - - - - - 174.6 - - - 67 TRP 67 H A - 169.4 - - - -67.3 -21.0 - - - 181.3 -2.1 34.5 - +* +* 68 GLU 68 H A - 184.8 - 180.0 - -68.0 -32.8 - - - 176.6 - 32.6 - 69 ASN 69 H A - - -63.1 - - -65.2 -33.1 - - - 181.6 -.8 34.3 - +* +* 70 PHE 70 H A - 186.3 - - - -71.3 -52.5 - - - 183.6 -.8 36.0 - * +* +* 71 VAL 71 H A 74.3 - - - - -64.1 -40.6 - - - 179.5 -2.8 32.7 - * * 72 LYS 72 H A - 184.3 - - - -71.1 -48.3 - - - 186.5 -2.6 35.2 - * * 73 ASP 73 H A - 183.0 - - - -77.2 -35.5 - - - 179.8 -2.6 31.9 - 74 ASN 74 H A - 185.4 - - - -86.6 -21.0 - - - 181.7 -2.8 34.4 - +* +* * +* 75 ASN 75 h l - 183.2 - - - - - - - - 179.2 -.9 32.2 - +* +* 76 LEU 76 t B 58.8 - - 166.8 - - - - - - 185.3 -1.1 29.7 - * * * 77 GLU 77 t B 53.9 - - 183.9 - - - - - - 174.2 - 36.6 - 78 ASP 78 T B 60.8 - - - - - - - - - 183.8 - 33.4 - 79 GLY 79 T - - - - - - - - - - - 175.1 - - - 80 LYS 80 e B - - -71.7 178.7 - - - - - - 185.0 -1.6 32.6 - 81 TYR 81 E B - - -60.9 - - - - - - - 183.2 -1.7 33.3 - 82 LEU 82 E B - - -63.0 - - - - - - - 173.2 -1.2 34.1 - * * * 83 GLN 83 E B - - -81.0 178.6 - - - - - - 182.9 -2.3 32.2 - 84 PHE 84 E B - - -61.8 - - - - - - - 177.1 -2.8 34.7 - * * 85 ILE 85 E B - - -62.0 - - - - - - - 180.2 -2.4 33.6 - 86 TYR 86 E B - 180.3 - - - - - - - - 184.8 -3.4 35.2 - +* +* 87 ASP 87 e A 72.7 - - - - - - - - - 182.3 -.9 35.5 - +* +* 88 ARG 88 S l - - -86.3 - - - - - - - 174.4 - 28.0 - * +* +* 89 ASP 89 S b - 193.5 - - - - - - - - 179.4 - 35.5 - 90 ARG 90 e a - - -78.8 - - - - - - - 177.7 - 32.8 - Residue-by-residue listing for refined_8 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 ----------------------------------------------------------------------------------------------------------------------------------- 91 THR 91 E B 45.0 - - - - - - - - - 174.7 - 34.3 - * * 92 PHE 92 E B - - -68.3 - - - - - - - 177.0 -2.5 34.1 - 93 TYR 93 E B - - -54.5 - - - - - - - 185.3 -2.4 34.8 - 94 VAL 94 E B - 186.6 - - - - - - - - 173.3 -2.9 35.7 - * * * 95 ILE 95 E B - 183.9 - 177.4 - - - - - - 186.1 -2.5 31.6 - * * 96 ILE 96 E B - - -54.1 177.7 - - - - - - 176.8 -.6 35.7 - +* +* 97 TYR 97 E B - - -56.9 - - - - - - - 184.0 -3.4 34.2 - +* +* 98 GLY 98 - - - - - - - - - - - 184.4 -.7 - - +* +* 99 HIS 99 B - 181.2 - - - - - - - - 181.4 - 35.2 - 100 ASN 100 B - 180.0 - - - - - - - - 178.8 - 34.8 - 101 MET 101 A - 181.1 - 179.2 - - - - - - 181.5 - 33.6 - 102 CYS 102 - - - -58.7 - - - - - - - - - 33.6 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * * ** +* +* ** +* +* ** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 58.9 183.2 -63.9 178.8 -67.8 -70.2 -35.6 - - - 180.0 -2.0 34.2 Standard deviations: 6.6 6.0 8.3 4.2 16.0 10.6 10.4 - - - 4.2 .9 1.8 Numbers of values: 20 28 40 21 5 12 12 0 0 0 101 59 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_8 Page 5 ---------------------------------------- M A I N C H A I N B O N D L E N G T H S A N D B O N D A N G L E S ..................................... Small molecule data ......................................... <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N --------------------------------------------------------------------------------------------------- Any - 1.231 - - - - - - - - - - ( .020) Pro 1.341 - - - 1.466 122.60 116.90 - - 111.80 103.00 122.00 ( .016) ( .015) ( 5.00) ( 1.50) ( 2.50) ( 1.10) ( 1.40) Except Pro 1.329 - - - - - - - - - - 123.00 ( .014) ( 1.60) Gly - - 1.516 - 1.451 120.60 116.40 120.80 - 112.50 - - ( .018) ( .016) ( 1.70) ( 2.10) ( 2.10) ( 2.90) Except Gly - - 1.525 - - - - 120.80 - - - - ( .021) ( 1.70) Ala - - - 1.521 - - - - 110.50 - 110.40 - ( .033) ( 1.50) ( 1.50) Ile,Thr,Val - - - 1.540 - - - - 109.10 - 111.50 - ( .027) ( 2.20) ( 1.70) Except Gly,Pro - - - - 1.458 121.70 116.20 - - 111.20 - - ( .019) ( 1.80) ( 2.00) ( 2.80) The rest - - - 1.530 - - - - 110.10 - 110.50 - ( .020) ( 1.90) ( 1.70) Note. The table above shows the mean values obtained from small molecule data by Engh & Huber (1991). The values shown in brackets are standard deviations ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 1 MET 1 - 1.233 1.498 1.541 1.465 - 115.89 120.35 109.02 110.03 112.27 123.75 * * * 2 ALA 2 1.309 1.231 1.506 1.526 1.436 123.30 115.61 121.02 111.21 108.26 111.63 123.21 * * * * 3 ASP 3 1.306 1.235 1.505 1.548 1.448 121.92 116.32 120.53 109.47 109.79 111.67 123.10 +* +* 4 THR 4 1.314 1.246 1.537 1.552 1.455 121.99 115.29 121.84 111.01 109.76 109.97 122.85 * * 5 GLY 5 1.312 1.247 1.503 - 1.425 120.65 115.38 121.12 - 111.84 - 123.47 * +* +* 6 GLU 6 1.294 1.231 1.525 1.536 1.433 122.66 115.91 121.10 110.72 111.96 109.86 122.98 ** * ** 7 VAL 7 1.305 1.231 1.513 1.558 1.449 122.33 116.75 120.45 110.90 109.06 113.46 122.79 +* * +* 8 GLN 8 1.294 1.237 1.516 1.526 1.426 121.71 115.74 121.04 110.12 111.74 109.37 123.22 +** +* +** 9 PHE 9 1.303 1.236 1.525 1.536 1.443 122.36 116.79 120.15 110.90 109.20 110.02 123.04 +* +* 10 MET 10 1.323 1.234 1.514 1.545 1.459 122.14 116.95 120.33 109.48 109.72 111.50 122.71 11 LYS 11 1.312 1.237 1.519 1.540 1.447 121.01 117.14 120.48 108.93 111.84 111.88 122.36 * * Residue-by-residue listing for refined_8 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 1.342 1.248 1.529 1.542 1.454 122.68 116.93 120.38 109.91 109.21 104.28 122.65 * * * 13 PHE 13 1.300 1.224 1.495 1.521 1.447 121.63 115.68 120.96 110.59 113.04 111.38 123.36 ** * ** 14 ILE 14 1.311 1.240 1.507 1.582 1.429 121.85 115.93 120.29 110.39 106.01 114.03 123.78 * +* +* +* * +* 15 SER 15 1.321 1.225 1.551 1.541 1.459 123.49 116.79 120.76 111.23 112.81 109.53 122.45 * * 16 GLU 16 1.321 1.224 1.516 1.507 1.447 122.13 116.46 120.81 107.31 109.97 110.56 122.70 * * * 17 LYS 17 1.325 1.233 1.487 1.539 1.450 120.87 115.76 120.80 110.24 110.95 113.41 123.37 +* +* +* 18 SER 18 1.316 1.218 1.527 1.525 1.430 121.76 116.05 120.93 111.62 110.89 109.62 123.01 * * 19 SER 19 1.320 1.227 1.530 1.526 1.426 122.34 116.99 120.39 111.46 111.04 109.61 122.63 +* +* 20 LYS 20 1.337 1.227 1.516 1.539 1.459 119.80 116.65 120.59 109.05 111.57 111.23 122.76 * * 21 SER 21 1.308 1.228 1.517 1.523 1.429 120.50 116.07 121.11 109.85 112.41 108.52 122.82 +* +* * +* 22 LEU 22 1.293 1.234 1.524 1.545 1.442 121.37 116.34 120.46 110.54 106.33 110.11 123.18 +** +* +** 23 GLU 23 1.305 1.242 1.536 1.539 1.449 122.17 116.48 120.87 110.87 111.54 109.83 122.63 +* +* 24 ILE 24 1.314 1.243 1.527 1.555 1.444 121.26 117.51 120.18 109.44 109.05 111.87 122.26 * * 25 PRO 25 1.350 1.246 1.524 1.530 1.466 122.91 115.59 120.62 110.10 111.68 103.54 123.78 * * 26 LEU 26 1.325 1.218 1.533 1.532 1.463 123.63 116.83 120.08 110.84 112.46 110.17 123.04 * * 27 GLY 27 1.320 1.230 1.520 - 1.461 121.68 116.93 120.69 - 113.91 - 122.38 28 PHE 28 1.314 1.217 1.533 1.542 1.448 120.92 115.77 121.45 112.31 109.06 109.98 122.75 * * * 29 ASN 29 1.320 1.236 1.531 1.535 1.461 122.22 115.83 121.07 110.21 110.28 110.61 123.07 30 GLU 30 1.340 1.236 1.526 1.541 1.478 123.24 115.41 121.24 107.52 110.46 110.38 123.34 * * * 31 TYR 31 1.309 1.235 1.540 1.536 1.424 122.58 118.33 119.80 111.25 111.59 108.72 121.85 * +* * * +* 32 PHE 32 1.345 1.233 1.560 1.563 1.468 118.75 118.81 120.90 111.73 116.88 112.29 120.08 * +* +* +* * ** * +* ** 33 PRO 33 1.349 1.238 1.517 1.520 1.454 121.84 115.56 121.39 109.83 110.23 104.90 123.04 +* +* 34 ALA 34 1.277 1.237 1.508 1.534 1.441 122.26 118.61 119.27 110.30 109.32 109.39 122.10 +*** * +*** 35 PRO 35 1.349 1.244 1.526 1.532 1.455 121.48 117.53 119.66 109.86 108.24 103.88 122.79 * * 36 PHE 36 1.313 1.236 1.531 1.545 1.416 121.71 117.16 121.11 112.63 111.34 110.42 121.67 * ** * ** 37 PRO 37 1.331 1.238 1.519 1.527 1.429 122.31 115.61 121.67 110.38 111.67 102.99 122.70 ** ** 38 ILE 38 1.290 1.232 1.524 1.584 1.427 121.24 115.77 121.48 110.05 108.11 113.08 122.74 +** +* +* * +** 39 THR 39 1.321 1.244 1.548 1.531 1.438 121.65 114.88 120.88 109.87 110.28 109.62 124.24 * * * * Residue-by-residue listing for refined_8 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 ----------------------------------------------------------------------------------------------------------------------------------- 40 VAL 40 1.317 1.227 1.552 1.589 1.464 126.75 118.80 119.58 109.55 106.98 109.92 121.61 * +* +** * +* +** 41 ASP 41 1.317 1.241 1.511 1.538 1.465 120.50 115.47 121.19 109.64 111.68 113.04 123.34 * * 42 LEU 42 1.310 1.241 1.511 1.533 1.445 123.11 116.43 120.55 109.10 109.01 110.50 123.02 * * 43 LEU 43 1.300 1.226 1.514 1.558 1.442 121.66 116.21 120.63 109.50 109.88 112.05 123.15 ** * ** 44 ASP 44 1.298 1.237 1.500 1.535 1.449 123.00 114.75 121.20 111.28 109.41 110.57 124.05 ** * ** 45 TYR 45 1.305 1.237 1.543 1.540 1.452 124.52 117.16 120.64 111.98 112.36 108.09 122.19 +* +* * +* 46 SER 46 1.316 1.233 1.548 1.538 1.439 120.86 117.21 120.72 111.87 110.44 110.26 122.08 * * 47 GLY 47 1.335 1.225 1.518 - 1.456 119.81 116.95 120.20 - 114.08 - 122.84 48 ARG 48 1.316 1.227 1.530 1.544 1.482 122.33 116.46 120.93 110.36 112.58 112.04 122.54 * * 49 SER 49 1.307 1.240 1.528 1.541 1.439 121.73 116.30 120.70 111.55 110.04 110.77 122.98 +* +* 50 TRP 50 1.309 1.225 1.505 1.533 1.452 122.13 115.98 120.86 108.93 110.63 111.99 123.16 * * 51 THR 51 1.291 1.237 1.542 1.536 1.428 122.01 116.41 120.74 112.05 108.69 109.27 122.84 +** +* * * +** 52 VAL 52 1.308 1.219 1.529 1.558 1.446 122.39 116.65 121.11 110.10 111.22 110.06 122.20 +* +* 53 ARG 53 1.296 1.217 1.520 1.527 1.437 121.53 117.49 120.14 110.79 108.81 109.79 122.36 ** * ** 54 MET 54 1.309 1.222 1.499 1.551 1.461 121.68 116.43 120.18 111.49 108.86 110.42 123.39 * * * * 55 LYS 55 1.311 1.249 1.511 1.557 1.444 121.79 115.73 120.99 108.95 111.05 112.62 123.27 * * * * 56 LYS 56 1.314 1.233 1.513 1.528 1.428 121.67 116.39 120.58 107.30 105.12 111.14 123.00 * +* * ** ** 57 ARG 57 1.280 1.233 1.504 1.538 1.445 121.67 116.23 120.41 109.80 109.70 110.92 123.36 +*** * +*** 58 GLY 58 1.298 1.240 1.492 - 1.425 120.49 116.17 120.66 - 111.42 - 123.17 ** * +* ** 59 GLU 59 1.304 1.225 1.520 1.521 1.439 121.03 116.52 121.06 112.49 111.49 110.19 122.40 +* * +* 60 LYS 60 1.313 1.234 1.495 1.526 1.429 121.53 116.17 121.17 110.55 109.69 111.93 122.65 * * +* +* 61 VAL 61 1.291 1.244 1.500 1.536 1.418 120.54 116.00 120.98 112.04 109.98 112.15 122.99 +** * ** * +** 62 PHE 62 1.291 1.245 1.492 1.548 1.424 121.36 116.06 120.65 108.18 110.02 110.69 123.27 +** +* +* * +** 63 LEU 63 1.298 1.219 1.501 1.547 1.422 120.36 114.98 120.75 111.10 105.39 113.86 124.19 ** * +* ** +* ** 64 THR 64 1.290 1.241 1.548 1.548 1.441 124.30 115.92 120.88 110.73 111.67 107.93 123.20 +** * * ** +** 65 VAL 65 1.328 1.238 1.540 1.569 1.448 123.07 115.46 121.54 111.95 109.84 111.14 122.94 * * * 66 GLY 66 1.291 1.230 1.494 - 1.425 121.55 114.69 121.69 - 108.30 - 123.57 +** * +* * +** 67 TRP 67 1.333 1.235 1.518 1.551 1.452 122.80 115.55 121.70 110.70 109.15 110.35 122.70 * * Residue-by-residue listing for refined_8 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 1.312 1.216 1.533 1.521 1.434 120.55 116.79 120.72 111.76 109.78 111.45 122.44 * * * 69 ASN 69 1.334 1.205 1.503 1.533 1.469 121.63 115.01 121.40 109.32 109.85 111.56 123.52 * * * 70 PHE 70 1.297 1.232 1.517 1.555 1.440 124.11 115.83 120.78 110.20 108.37 108.93 123.36 ** * * * ** 71 VAL 71 1.331 1.229 1.517 1.570 1.451 121.67 115.06 121.17 111.00 110.76 112.23 123.76 * * 72 LYS 72 1.305 1.231 1.533 1.518 1.427 123.15 117.11 120.43 109.89 111.88 109.00 122.46 +* +* +* 73 ASP 73 1.332 1.236 1.519 1.533 1.474 119.99 117.06 120.61 111.17 112.87 111.79 122.32 74 ASN 74 1.313 1.232 1.520 1.538 1.466 120.58 114.93 120.87 110.39 109.56 110.38 124.11 * * 75 ASN 75 1.334 1.240 1.531 1.545 1.465 124.54 116.28 121.39 110.99 111.54 112.28 122.29 +* * +* 76 LEU 76 1.314 1.241 1.508 1.553 1.441 120.55 113.83 121.84 111.41 112.25 115.11 124.33 * * * +** +** 77 GLU 77 1.295 1.245 1.507 1.513 1.432 124.90 116.05 119.99 109.17 109.16 108.53 123.96 ** * +* * ** 78 ASP 78 1.316 1.238 1.527 1.554 1.463 121.50 116.40 120.63 110.56 108.72 112.08 122.92 * * 79 GLY 79 1.305 1.232 1.510 - 1.447 120.98 115.54 121.40 - 110.47 - 123.05 +* +* 80 LYS 80 1.314 1.235 1.519 1.539 1.443 122.17 116.73 120.32 111.96 109.33 111.60 122.95 * * 81 TYR 81 1.315 1.225 1.487 1.532 1.451 121.51 116.47 120.38 111.37 109.97 111.03 123.12 +* +* 82 LEU 82 1.305 1.244 1.515 1.560 1.433 121.04 115.31 121.01 108.98 111.05 112.24 123.66 +* +* * * +* 83 GLN 83 1.306 1.236 1.495 1.526 1.440 123.04 115.37 120.70 111.19 109.92 112.71 123.91 +* * * +* 84 PHE 84 1.302 1.238 1.497 1.535 1.435 122.45 115.68 120.70 110.12 110.41 110.29 123.59 +* * * +* 85 ILE 85 1.300 1.239 1.531 1.582 1.435 122.06 116.10 120.43 109.85 108.56 113.08 123.44 ** +* * ** 86 TYR 86 1.317 1.229 1.530 1.540 1.465 122.94 117.03 120.25 110.67 109.63 108.97 122.71 87 ASP 87 1.327 1.240 1.535 1.532 1.479 121.75 116.01 120.32 108.67 111.83 109.62 123.66 * * 88 ARG 88 1.337 1.242 1.510 1.541 1.491 124.19 117.09 120.26 111.63 114.62 115.50 122.64 +* * * +** +** 89 ASP 89 1.305 1.221 1.520 1.548 1.418 120.75 117.17 120.64 110.71 105.01 110.03 122.18 +* ** ** ** 90 ARG 90 1.257 1.225 1.514 1.549 1.434 122.90 114.63 121.82 112.48 108.81 111.18 123.54 *5.2* * * *5.2* 91 THR 91 1.309 1.228 1.519 1.544 1.428 123.42 116.24 120.80 109.78 111.11 110.92 122.93 * +* +* 92 PHE 92 1.308 1.239 1.502 1.538 1.443 121.30 116.40 120.51 108.75 108.92 112.84 123.09 +* * * +* 93 TYR 93 1.296 1.232 1.506 1.527 1.440 121.14 116.66 120.23 110.01 106.76 111.08 123.08 ** +* ** 94 VAL 94 1.299 1.245 1.522 1.550 1.431 121.44 116.26 120.75 108.30 111.06 110.56 122.98 ** * ** 95 ILE 95 1.309 1.243 1.548 1.577 1.442 121.54 116.02 121.05 112.89 108.22 112.80 122.87 * * * +* * +* 96 ILE 96 1.322 1.230 1.521 1.562 1.462 122.58 116.03 120.94 108.50 110.75 110.38 123.02 Residue-by-residue listing for refined_8 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 ----------------------------------------------------------------------------------------------------------------------------------- 97 TYR 97 1.301 1.245 1.500 1.526 1.440 122.70 115.36 120.87 110.98 108.41 110.60 123.75 +* * +* 98 GLY 98 1.299 1.224 1.496 - 1.424 121.54 116.69 120.43 - 109.15 - 122.88 ** * +* * ** 99 HIS 99 1.298 1.225 1.510 1.542 1.444 121.48 116.59 120.10 111.09 109.18 108.82 123.31 ** ** 100 ASN 100 1.311 1.234 1.522 1.538 1.458 122.13 116.90 120.34 109.37 110.27 110.64 122.75 * * 101 MET 101 1.314 1.233 1.528 1.536 1.451 121.04 116.32 120.90 110.55 110.64 111.05 122.77 * * 102 CYS 102 1.312 - 1.525 1.527 1.438 121.40 - - 111.24 110.80 110.27 - * * * ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *5.2* * +* +* ** +** * +* ** +** +* *5.2* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_8 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 1.257 1.345 1.310 .014 *5.2* * * C-N (Pro) 1.341 .016 5 1.331 1.350 1.344 .007 C-O C-O 1.231 .020 101 1.205 1.249 1.233 .008 * CA-C CH1E-C (except Gly) 1.525 .021 95 1.487 1.560 1.520 .015 +* +* CH2G*-C (Gly) 1.516 .018 7 1.492 1.520 1.505 .011 * CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.526 1.534 1.530 .004 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.531 1.589 1.560 .017 +* CH1E-CH2E (the rest) 1.530 .020 75 1.507 1.563 1.537 .011 * +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.416 1.491 1.446 .015 ** +* NH1-CH2G* (Gly) 1.451 .016 7 1.424 1.461 1.437 .015 +* N-CH1E (Pro) 1.466 .015 5 1.429 1.466 1.451 .012 ** ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_8 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 89 113.83 118.81 116.27 .86 * * CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.69 116.95 116.05 .81 CH1E-C-N (Pro) 116.9 1.5 5 115.56 117.53 116.24 .83 O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.08 124.33 122.97 .63 +* O-C-N (Pro) 122.0 1.4 5 122.65 123.78 122.99 .42 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.75 126.75 122.01 1.21 +* +** C-NH1-CH2G* (Gly) 120.6 1.7 7 119.81 121.68 120.96 .64 C-N-CH1E (Pro) 122.6 5.0 5 121.48 122.91 122.24 .53 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 119.27 121.84 120.74 .49 CH2G*-C-O (Gly) 120.8 2.1 7 120.20 121.69 120.89 .50 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.30 111.21 110.75 .46 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.30 112.89 110.47 1.20 +* CH2E-CH1E-C (the rest) 110.1 1.9 75 107.30 112.63 110.38 1.18 * * N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 105.01 116.88 110.12 1.90 ** ** NH1-CH2G*-C (Gly) 112.5 2.9 7 108.30 114.08 111.31 2.04 * N-CH1E-C (Pro) 111.8 2.5 5 108.24 111.68 110.21 1.36 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.39 111.63 110.51 1.12 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 107.93 114.03 111.25 1.63 ** * N-CH1E-CH2E (Pro) 103.0 1.1 5 102.99 104.90 103.92 .65 +* NH1-CH1E-CH2E (the rest) 110.5 1.7 70 108.09 115.50 110.91 1.44 * +** ------------------------------------------------------------------------------------------------------------- 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_8 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] 79 89.8% Residues in additional allowed regions [a,b,l,p] 8 9.1% Residues in generously allowed regions [~a,~b,~l,~p] 1 1.1% 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 89.8 83.8 10.0 .6 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 1.8 3.1 1.6 -.8 Inside e. H-bond energy st dev 59 .9 .8 .2 .5 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 20 6.6 18.1 6.5 -1.8 BETTER b. Chi-1 trans st dev 28 6.0 19.0 5.3 -2.5 BETTER c. Chi-1 gauche plus st dev 40 8.3 17.5 4.9 -1.9 BETTER d. Chi-1 pooled st dev 88 7.8 18.2 4.8 -2.1 BETTER e. Chi-2 trans st dev 21 4.2 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% 89.8 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 .92 3 Residue-by-residue listing for refined_8 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.48 Chi1-chi2 distribution -.50 Chi1 only -.05 Chi3 & chi4 .28 Omega -.21 ------ -.29 ===== Main-chain covalent forces:- Main-chain bond lengths -.04 Main-chain bond angles .43 ------ .23 ===== OVERALL AVERAGE -.10 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.