Residue-by-residue listing for refined_15 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 GLU 1 - - - -65.6 - - - - - - - 179.6 - 34.4 - 2 ALA 2 B - - - - - - - - - - 181.4 - 33.6 - 3 GLU 3 S ~l - 177.6 - 180.3 - - - - - - 176.8 -.9 31.4 - ** * ** 4 VAL 4 B - 183.2 - - - - - - - - 176.7 - 34.5 - 5 HIS 5 B - - -62.9 - - - - - - - 181.2 - 35.1 - 6 ASN 6 B - - -65.0 - - - - - - - 173.6 -.6 32.7 - * +* +* 7 GLN 7 b - - -63.8 - - - - - - - 180.4 -.6 35.0 - +* +* 8 LEU 8 E B - - -62.1 - - - - - - - 185.6 -2.0 32.9 - 9 GLU 9 E B - - -57.0 175.4 - - - - - - 182.2 -1.1 34.2 - * * 10 ILE 10 E B - - -56.1 178.3 - - - - - - 174.0 -2.7 35.5 - * * 11 LYS 11 E B 64.8 - - 174.5 - - - - - - 185.7 -2.8 33.0 - * * 12 PHE 12 E B - - -58.0 - - - - - - - 173.7 -1.0 35.6 - * * * 13 ARG 13 E B - 174.5 - 170.4 - - - - - - 178.7 -3.4 30.8 - +* +* 14 LEU 14 E B - - -65.8 - - - - - - - 177.1 -3.0 35.9 - * * 15 THR 15 e A - 186.4 - - - - - - - - 179.6 -2.1 34.2 - 16 ASP 16 T A - 184.0 - - - - - - - - 173.6 - 34.2 - * * 17 GLY 17 t - - - - - - - - - - - 178.4 -2.1 - - Residue-by-residue listing for refined_15 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 e B 46.4 - - - - - - - - - 180.8 - 33.8 - * * 19 ASP 19 E B 64.5 - - - - - - - - - 177.8 - 32.5 - 20 ILE 20 E B - - -59.2 178.2 - - - - - - 182.3 -3.2 36.0 - +* +* 21 GLY 21 E - - - - - - - - - - - 181.3 - - - 22 PRO 22 E - - - - - -67.1 - - - - - 181.5 - 38.0 - * * 23 LYS 23 E B - 188.0 - - - - - - - - 182.6 -2.3 35.6 - 24 ALA 24 E B - - - - - - - - - - 179.2 - 34.0 - 25 PHE 25 E B - - -57.8 - - - - - - - 174.8 -3.4 35.4 - +* +* 26 PRO 26 t - - - - - -61.5 - - - - - 178.1 - 38.8 - * * 27 ASP 27 T A 61.2 - - - - - - - - - 181.6 - 34.0 - 28 ALA 28 T A - - - - - - - - - - 179.0 - 33.9 - 29 THR 29 t B - - -59.5 - - - - - - - 180.2 -2.0 33.6 - 30 THR 30 h B 55.4 - - - - - - - - - 173.0 - 35.3 - * * 31 VAL 31 H A - 178.7 - - - -65.5 -25.6 - - - 174.4 -3.4 33.3 - * +* +* 32 SER 32 H A - 188.3 - - - -60.2 -49.5 - - - 177.9 -1.5 34.9 - 33 ALA 33 H A - - - - - -69.8 -22.5 - - - 176.9 - 33.3 - * * 34 LEU 34 H A - 177.4 - - - -65.4 -43.3 - - - 174.0 -1.2 34.2 - * * * 35 LYS 35 H A - - -74.5 - - -69.2 -35.0 - - - 178.2 -1.9 30.6 - 36 GLU 36 H A - - -62.9 - - -56.5 -36.9 - - - 178.4 -1.7 34.9 - 37 THR 37 H A - - -54.7 - - -63.4 -43.8 - - - 178.9 -1.8 34.5 - 38 VAL 38 H A - 181.5 - - - -63.6 -50.4 - - - 181.1 -1.2 34.5 - * * 39 ILE 39 H A - - -56.7 174.3 - -55.2 -35.8 - - - 181.1 -3.0 35.5 - * * 40 SER 40 H A - - -57.8 - - -69.8 -39.6 - - - 182.5 -1.9 34.3 - 41 GLU 41 H A - - -64.7 - - -83.0 -39.5 - - - 185.2 -1.6 36.0 - * * 42 TRP 42 h B - 189.7 - - - - - - - - 178.6 -3.5 35.1 - +* +* 43 PRO 43 t - - - - - -53.1 - - - - - 178.3 - 39.0 - * * * 44 ARG 44 T A 62.2 - - 178.5 - - - - - - 183.1 - 35.3 - 45 GLU 45 T A - 183.7 - 184.9 - - - - - - 184.4 - 35.9 - 46 LYS 46 t B - 201.8 - - - - - - - - 178.1 -1.5 33.9 - * * 47 GLU 47 S B - - -59.7 - - - - - - - 182.7 -.7 35.3 - +* +* 48 ASN 48 S l - - -68.1 - - - - - - - 178.4 - 31.0 - 49 GLY 49 t - - - - - - - - - - - 179.0 - - - 50 PRO 50 T - - - - - -55.6 - - - - - 181.8 - 41.0 - ** ** 51 LYS 51 T A - 189.7 - - - - - - - - 173.6 -3.3 32.5 - * +* +* 52 THR 52 g B 57.2 - - - - - - - - - 186.4 -.6 29.5 - * +* * +* 53 VAL 53 G A 60.4 - - - - - - - - - 184.7 - 34.3 - 54 LYS 54 G A - 183.1 - 180.4 - - - - - - 185.0 - 34.3 - 55 GLU 55 e A - - -61.8 - - - - - - - 185.2 -1.4 33.4 - Residue-by-residue listing for refined_15 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 VAL 56 E B - 185.5 - - - - - - - - 171.7 -.5 35.5 - * ** ** 57 LYS 57 E B - - -68.7 187.2 - - - - - - 182.1 -2.3 33.0 - 58 LEU 58 E B - - -62.5 - - - - - - - 177.9 -.7 33.9 - +* +* 59 ILE 59 E B - - -64.6 182.6 - - - - - - 178.1 -2.9 33.1 - * * 60 SER 60 E B - 178.8 - - - - - - - - 179.4 -2.8 33.9 - 61 ALA 61 T l - - - - - - - - - - 179.5 - 32.4 - 62 GLY 62 T - - - - - - - - - - - 178.9 - - - 63 LYS 63 E B - 192.1 - - - - - - - - 181.8 -.9 34.5 - +* +* 64 VAL 64 E B 61.0 - - - - - - - - - 178.9 - 32.7 - 65 LEU 65 E B 48.9 - - 166.8 - - - - - - 185.1 -2.2 31.0 - 66 GLU 66 t B - 217.4 - - - - - - - - 191.6 - 34.3 - ** ** ** 67 ASN 67 T A 80.4 - - - - - - - - - 187.8 - 33.5 - * * * 68 SER 68 T A - - -56.6 - - - - - - - 183.1 - 32.4 - 69 LYS 69 t B 49.8 - - 174.2 - - - - - - 181.2 -1.3 31.4 - 70 THR 70 h B 54.0 - - - - - - - - - 174.8 - 36.5 - 71 VAL 71 H A - 180.2 - - - -65.6 -26.7 - - - 176.5 -2.8 34.4 - * * 72 LYS 72 H A - 178.4 - 182.7 - -55.5 -33.0 - - - 181.9 -2.1 35.3 - 73 ASP 73 H A - 186.3 - - - -67.0 -35.2 - - - 182.0 -1.0 33.3 - * * 74 TYR 74 H A - - -67.8 - - -106.7 5.5 - - - 179.9 -.8 33.0 - *** +*** +* +*** 75 ARG 75 h B 67.9 - - 174.3 - - - - - - 176.2 -.8 34.7 - +* +* 76 SER 76 B - - -55.7 - - - - - - - 178.1 - 36.0 - 77 PRO 77 - - - - - -65.0 - - - - - 179.9 - 38.6 - * * 78 VAL 78 S A 61.5 - - - - - - - - - 176.6 - 32.6 - 79 SER 79 S B - 184.1 - - - - - - - - 180.1 - 34.7 - 80 ASN 80 b 64.7 - - - - - - - - - 179.6 -1.0 34.0 - * * 81 LEU 81 B - - -63.9 178.7 - - - - - - 180.4 - 36.1 - 82 ALA 82 S B - - - - - - - - - - 185.7 - 33.6 - 83 GLY 83 S - - - - - - - - - - - 183.5 - - - 84 ALA 84 e B - - - - - - - - - - 179.8 - 34.4 - 85 VAL 85 E B - 179.5 - - - - - - - - 177.1 - 34.1 - 86 THR 86 E B - - -57.0 - - - - - - - 181.0 -3.4 35.9 - +* +* 87 THR 87 E B - - -55.1 - - - - - - - 182.3 -.5 34.3 - ** ** 88 MET 88 E B - 185.6 - - - - - - - - 179.5 -3.1 35.9 - * * 89 HIS 89 E B - - -62.4 - - - - - - - 180.9 -2.8 34.4 - 90 VAL 90 E B - 183.8 - - - - - - - - 177.5 -2.6 32.9 - 91 ILE 91 E B - - -65.1 - - - - - - - 181.4 -3.1 35.1 - * * 92 ILE 92 E B - - -66.6 - - - - - - - 174.0 -.6 34.6 - * +* +* 93 GLN 93 e B - - -68.9 - - - - - - - 182.4 -2.2 32.2 - 94 ALA 94 B - - - - - - - - - - 177.5 -.6 34.2 - +* +* Residue-by-residue listing for refined_15 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 PRO 95 - - - - - -60.7 - - - - - 181.5 - 39.5 - +* +* 96 VAL 96 S A 58.7 - - - - - - - - - 178.4 - 32.3 - 97 THR 97 S B - 181.6 - - - - - - - - 181.1 - 33.7 - 98 GLU 98 S a - 187.5 - 186.4 - - - - - - 180.6 - 35.4 - 99 LYS 99 ~b - 179.2 - 181.1 - - - - - - 180.2 - 33.9 - ** ** 100 GLU 100 l - 190.6 - - - - - - - - 183.2 - 31.5 - 101 LYS 101 - - 181.6 - - - - - - - - - - 35.2 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * ** * *** +*** ** ** ** +*** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 59.9 185.2 -62.0 178.4 -60.5 -67.8 -34.1 - - - 179.9 -1.9 34.3 Standard deviations: 8.0 8.1 4.8 5.3 5.3 12.8 13.6 - - - 3.5 1.0 1.9 Numbers of values: 17 31 34 19 6 15 15 0 0 0 100 55 96 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_15 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 GLU 1 - 1.222 1.514 1.524 1.462 - 116.49 120.40 110.03 110.35 110.45 123.11 2 ALA 2 1.318 1.236 1.522 1.525 1.448 122.12 115.09 120.51 111.08 110.32 110.58 124.34 3 GLU 3 1.334 1.237 1.523 1.543 1.468 124.66 115.79 121.72 110.61 112.30 113.40 122.49 +* +* +* 4 VAL 4 1.297 1.234 1.515 1.551 1.428 121.18 115.69 120.91 109.25 108.49 112.06 123.36 ** +* ** 5 HIS 5 1.288 1.228 1.502 1.548 1.446 122.54 117.39 119.78 109.25 106.97 111.63 122.80 +** * +* +** 6 ASN 6 1.306 1.235 1.493 1.550 1.444 120.00 115.46 120.93 109.42 110.95 113.64 123.59 +* +* +* +* 7 GLN 7 1.306 1.246 1.530 1.545 1.439 122.99 118.61 120.00 110.36 107.29 110.45 121.37 +* * * * +* 8 LEU 8 1.306 1.218 1.490 1.518 1.435 117.89 115.21 121.68 109.67 108.87 113.58 123.11 +* +* * ** +* ** 9 GLU 9 1.278 1.227 1.493 1.511 1.423 121.74 115.19 121.27 110.89 110.04 110.17 123.54 +*** +* +* +*** 10 ILE 10 1.281 1.235 1.509 1.569 1.431 122.50 116.34 120.43 108.90 108.77 111.17 123.18 *** * * *** 11 LYS 11 1.298 1.243 1.512 1.531 1.429 121.27 117.20 120.14 110.56 107.73 113.00 122.66 ** * * * ** 12 PHE 12 1.293 1.210 1.506 1.529 1.440 120.49 117.40 120.06 108.77 111.43 109.94 122.54 +** * +** Residue-by-residue listing for refined_15 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 ARG 13 1.305 1.233 1.504 1.551 1.441 120.62 115.29 121.27 111.81 110.51 114.10 123.44 +* * * ** ** 14 LEU 14 1.302 1.233 1.508 1.555 1.435 123.05 116.96 120.14 108.11 108.33 111.29 122.89 +* * * * * +* 15 THR 15 1.314 1.229 1.541 1.545 1.462 121.69 114.06 122.34 110.65 109.67 110.33 123.58 * * * 16 ASP 16 1.307 1.225 1.553 1.537 1.452 124.03 116.90 121.19 111.42 111.22 109.03 121.91 +* * * +* 17 GLY 17 1.328 1.228 1.517 - 1.460 120.38 117.29 120.33 - 115.00 - 122.38 18 SER 18 1.295 1.232 1.523 1.519 1.441 121.42 117.70 120.04 112.30 110.36 109.00 122.21 ** * ** 19 ASP 19 1.326 1.236 1.508 1.526 1.426 120.47 113.92 121.87 109.96 113.18 112.31 124.21 +* * * +* 20 ILE 20 1.295 1.242 1.522 1.561 1.432 125.12 116.69 119.56 109.55 107.01 110.05 123.72 ** * +* * ** 21 GLY 21 1.324 1.241 1.527 - 1.452 122.09 117.20 120.63 - 114.11 - 122.17 22 PRO 22 1.344 1.245 1.519 1.523 1.457 123.17 114.92 121.46 110.53 113.06 104.05 123.62 * * * 23 LYS 23 1.296 1.226 1.530 1.568 1.438 123.98 118.41 119.18 113.35 105.49 107.27 122.37 ** +* * * * +* ** +* ** 24 ALA 24 1.314 1.237 1.523 1.522 1.455 120.57 115.80 121.15 110.49 111.22 110.26 123.04 * * 25 PHE 25 1.308 1.237 1.503 1.532 1.438 122.44 117.01 120.74 108.85 109.10 110.85 122.15 +* * * +* 26 PRO 26 1.313 1.229 1.531 1.527 1.453 122.64 115.90 120.99 109.53 112.16 104.06 123.11 +* +* 27 ASP 27 1.319 1.229 1.537 1.548 1.474 122.97 116.45 120.87 109.90 111.58 110.85 122.62 28 ALA 28 1.321 1.235 1.532 1.520 1.454 122.03 116.75 120.68 110.42 111.72 110.24 122.57 29 THR 29 1.315 1.234 1.537 1.543 1.439 121.54 116.11 120.88 111.60 110.70 110.16 122.96 * * 30 THR 30 1.316 1.231 1.523 1.544 1.435 122.48 116.21 120.80 108.79 111.32 110.39 122.99 * * 31 VAL 31 1.320 1.229 1.535 1.559 1.455 122.50 115.59 121.60 111.39 108.36 111.52 122.80 * * * 32 SER 32 1.323 1.236 1.546 1.547 1.443 122.16 115.85 120.86 111.39 108.09 109.24 123.14 * * 33 ALA 33 1.337 1.242 1.539 1.519 1.458 122.72 116.12 121.14 111.08 111.16 110.53 122.74 34 LEU 34 1.324 1.232 1.541 1.532 1.415 123.01 117.26 120.41 112.74 109.18 108.60 122.29 ** * * ** 35 LYS 35 1.352 1.219 1.512 1.544 1.451 119.85 116.81 119.90 110.24 111.21 115.36 123.27 +* * +** +** 36 GLU 36 1.337 1.235 1.523 1.529 1.468 122.29 115.73 120.89 109.14 110.47 110.56 123.36 37 THR 37 1.321 1.236 1.540 1.546 1.446 122.32 115.96 120.86 110.11 109.82 110.52 123.14 38 VAL 38 1.329 1.217 1.524 1.557 1.456 122.02 115.67 120.43 109.18 109.51 111.75 123.82 39 ILE 39 1.332 1.231 1.540 1.561 1.479 123.98 116.20 121.21 108.42 111.07 110.38 122.59 * * * 40 SER 40 1.320 1.238 1.544 1.530 1.448 121.65 116.32 120.74 110.41 111.52 109.80 122.91 41 GLU 41 1.323 1.237 1.530 1.525 1.438 122.92 115.57 120.93 109.44 111.58 108.41 123.51 * * * 42 TRP 42 1.310 1.236 1.536 1.535 1.451 123.74 117.23 120.34 110.88 110.91 108.48 122.39 * * * * 43 PRO 43 1.354 1.238 1.533 1.531 1.466 123.26 115.35 121.34 109.69 113.30 103.45 123.31 * * 44 ARG 44 1.326 1.222 1.536 1.543 1.470 123.58 115.45 121.35 108.93 110.33 110.27 123.17 * * Residue-by-residue listing for refined_15 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 ----------------------------------------------------------------------------------------------------------------------------------- 45 GLU 45 1.319 1.237 1.537 1.532 1.451 123.39 117.30 120.33 109.48 111.74 108.53 122.37 * * 46 LYS 46 1.322 1.240 1.547 1.559 1.452 120.64 116.01 120.79 111.41 109.53 110.26 123.19 * * * 47 GLU 47 1.327 1.232 1.499 1.509 1.441 122.44 115.38 120.18 108.08 109.53 111.35 124.42 * * * * 48 ASN 48 1.298 1.225 1.506 1.544 1.470 124.15 116.30 121.27 110.48 112.61 114.03 122.37 ** * ** ** 49 GLY 49 1.289 1.223 1.485 - 1.415 119.80 116.87 119.13 - 111.14 - 124.00 +** +* ** +** 50 PRO 50 1.348 1.229 1.533 1.520 1.522 126.64 116.65 120.54 108.46 116.26 100.70 122.65 +*** +* ** +*** 51 LYS 51 1.274 1.222 1.531 1.561 1.430 121.79 116.89 120.75 114.30 108.57 110.03 122.36 +*** +* * ** +*** 52 THR 52 1.334 1.238 1.542 1.553 1.440 120.97 114.32 121.74 111.18 112.87 115.10 123.94 ** ** 53 VAL 53 1.319 1.247 1.535 1.574 1.464 126.60 116.33 120.55 110.52 113.49 109.48 123.11 * +** * +** 54 LYS 54 1.315 1.232 1.524 1.533 1.439 122.07 116.78 120.61 110.83 111.30 109.65 122.55 * * * 55 GLU 55 1.318 1.242 1.521 1.533 1.464 120.12 116.80 120.55 108.49 112.66 112.62 122.66 * * 56 VAL 56 1.311 1.245 1.524 1.556 1.447 120.84 116.31 120.66 107.88 111.47 111.12 123.02 * * 57 LYS 57 1.313 1.238 1.505 1.516 1.435 121.89 116.21 120.48 110.20 109.54 112.62 123.31 * * * * 58 LEU 58 1.307 1.233 1.511 1.552 1.441 121.62 116.21 120.63 109.72 110.14 112.02 123.15 +* * +* 59 ILE 59 1.306 1.238 1.519 1.565 1.443 122.16 115.61 121.05 110.44 110.57 112.35 123.34 +* +* 60 SER 60 1.303 1.246 1.519 1.546 1.429 122.48 115.75 120.44 111.70 108.67 110.40 123.72 +* +* +* 61 ALA 61 1.339 1.238 1.533 1.527 1.474 124.14 115.60 121.36 111.56 111.48 111.18 122.99 * * 62 GLY 62 1.316 1.232 1.509 - 1.440 121.43 116.41 120.52 - 112.41 - 123.05 63 LYS 63 1.314 1.239 1.542 1.566 1.442 121.92 117.05 120.03 112.95 107.47 108.75 122.89 * +* +* * * +* 64 VAL 64 1.327 1.239 1.538 1.577 1.464 121.80 116.16 121.24 110.58 111.23 112.37 122.58 * * 65 LEU 65 1.303 1.239 1.523 1.554 1.424 122.30 115.74 120.87 112.63 110.81 112.85 123.38 +* * +* * * +* 66 GLU 66 1.319 1.231 1.556 1.542 1.444 122.21 116.59 120.48 113.18 108.66 107.98 122.91 * +* * +* 67 ASN 67 1.328 1.235 1.543 1.550 1.490 124.36 117.47 119.63 108.96 115.65 110.94 122.89 +* * +* +* 68 SER 68 1.316 1.233 1.532 1.519 1.461 121.93 116.64 120.66 111.40 114.71 110.14 122.70 * * 69 LYS 69 1.279 1.230 1.519 1.505 1.433 122.17 115.96 120.95 112.07 113.27 111.37 123.02 +*** * * * +*** 70 THR 70 1.311 1.241 1.527 1.520 1.421 123.15 115.69 121.06 108.52 111.67 108.74 123.25 * +* +* +* 71 VAL 71 1.334 1.235 1.541 1.562 1.461 122.60 114.65 121.78 110.30 108.43 111.01 123.54 72 LYS 72 1.332 1.228 1.535 1.538 1.459 124.89 116.75 120.91 110.08 111.04 108.97 122.34 +* +* Residue-by-residue listing for refined_15 Page 8 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 73 ASP 73 1.314 1.232 1.536 1.527 1.460 121.30 116.69 120.98 110.56 111.85 110.87 122.30 * * 74 TYR 74 1.317 1.236 1.522 1.523 1.443 121.45 117.82 119.99 110.55 113.65 110.78 122.19 75 ARG 75 1.323 1.245 1.519 1.525 1.416 120.73 115.37 121.15 109.18 110.54 111.02 123.47 ** ** 76 SER 76 1.293 1.245 1.553 1.524 1.425 122.78 119.44 119.56 111.64 108.54 107.02 120.98 +** * +* +* ** * +** 77 PRO 77 1.354 1.237 1.535 1.533 1.464 121.96 116.26 120.76 110.17 111.85 103.74 122.99 78 VAL 78 1.331 1.235 1.536 1.563 1.471 122.81 114.99 121.76 111.29 111.19 111.65 123.23 79 SER 79 1.294 1.235 1.521 1.533 1.421 122.63 116.09 120.83 110.71 108.17 110.35 123.01 ** +* * ** 80 ASN 80 1.304 1.247 1.515 1.555 1.446 122.39 116.65 120.19 110.38 109.12 111.47 123.16 +* * +* 81 LEU 81 1.314 1.234 1.537 1.496 1.396 123.34 115.85 121.09 110.51 111.67 107.17 123.06 * +* *** +* *** 82 ALA 82 1.310 1.238 1.505 1.517 1.423 123.23 115.54 121.13 111.22 108.28 111.23 123.30 * +* * +* 83 GLY 83 1.292 1.233 1.496 - 1.431 120.82 115.18 121.47 - 108.55 - 123.33 +** * * * +** 84 ALA 84 1.306 1.237 1.503 1.515 1.431 122.47 115.80 120.89 110.38 110.40 110.17 123.32 +* * * +* 85 VAL 85 1.297 1.232 1.511 1.544 1.426 121.52 114.92 121.55 109.42 110.06 112.01 123.52 ** +* ** 86 THR 86 1.280 1.236 1.528 1.548 1.425 123.42 117.23 120.24 109.95 107.70 109.52 122.52 +*** +* * * +*** 87 THR 87 1.302 1.242 1.528 1.546 1.430 120.37 115.62 121.31 110.61 109.30 110.64 123.07 +* * +* 88 MET 88 1.305 1.234 1.517 1.528 1.434 122.43 116.83 120.27 109.76 108.93 109.13 122.90 +* * +* 89 HIS 89 1.308 1.230 1.505 1.536 1.454 121.57 116.51 120.39 109.67 109.21 111.33 123.10 +* +* 90 VAL 90 1.304 1.252 1.504 1.554 1.446 121.36 113.76 121.94 110.02 110.51 112.93 124.30 +* * * +* 91 ILE 91 1.283 1.240 1.507 1.538 1.416 124.17 114.96 121.18 110.65 108.27 109.96 123.83 *** ** * * *** 92 ILE 92 1.298 1.247 1.516 1.576 1.430 122.51 116.15 120.48 108.64 109.97 112.43 123.35 ** * * ** 93 GLN 93 1.305 1.229 1.497 1.531 1.433 121.59 115.13 121.16 111.93 109.61 112.29 123.69 +* * * * +* 94 ALA 94 1.301 1.242 1.525 1.525 1.442 122.74 117.28 120.27 110.45 111.18 110.08 122.45 ** ** 95 PRO 95 1.350 1.237 1.516 1.532 1.460 122.52 116.72 120.24 108.90 110.31 104.12 123.04 * * 96 VAL 96 1.315 1.240 1.536 1.563 1.452 121.59 115.99 121.06 111.35 110.74 112.25 122.90 * * * 97 THR 97 1.304 1.240 1.521 1.562 1.425 121.93 116.90 120.28 111.25 108.52 111.51 122.80 +* +* +* 98 GLU 98 1.315 1.234 1.518 1.532 1.449 121.66 115.04 120.69 109.38 109.04 110.08 124.26 99 LYS 99 1.339 1.237 1.526 1.536 1.454 124.52 115.75 120.24 110.30 108.86 111.45 123.97 +* +* 100 GLU 100 1.345 1.227 1.532 1.576 1.472 124.44 115.14 121.67 114.42 108.89 111.04 123.08 * ** +* ** ** 101 LYS 101 1.308 - 1.507 1.544 1.439 123.45 - - 110.74 107.91 109.67 - +* * +* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_15 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 ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: +*** * +* ** +*** +** +* ** ** +** * +*** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_15 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 94 1.274 1.352 1.312 .016 +*** +* * C-N (Pro) 1.341 .016 6 1.313 1.354 1.344 .014 +* C-O C-O 1.231 .020 100 1.210 1.252 1.235 .007 * * CA-C CH1E-C (except Gly) 1.525 .021 96 1.490 1.556 1.524 .015 +* * CH2G*-C (Gly) 1.516 .018 5 1.485 1.527 1.507 .015 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 8 1.515 1.527 1.521 .004 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 26 1.520 1.577 1.555 .013 * CH1E-CH2E (the rest) 1.530 .020 62 1.496 1.576 1.536 .015 +* ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.396 1.490 1.444 .017 *** +* NH1-CH2G* (Gly) 1.451 .016 5 1.415 1.460 1.440 .016 ** N-CH1E (Pro) 1.466 .015 6 1.453 1.522 1.470 .023 +*** ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_15 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 89 113.76 119.44 116.18 .98 * +* CH2G*-C-NH1 (Gly) 116.4 2.1 5 115.18 117.29 116.59 .77 CH1E-C-N (Pro) 116.9 1.5 6 114.92 116.72 115.96 .66 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 94 120.98 124.42 123.03 .61 * O-C-N (Pro) 122.0 1.4 6 122.65 123.62 123.12 .30 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 117.89 126.60 122.33 1.33 ** +** C-NH1-CH2G* (Gly) 120.6 1.7 5 119.80 122.09 120.91 .80 C-N-CH1E (Pro) 122.6 5.0 6 121.96 126.64 123.36 1.53 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 95 119.18 122.34 120.78 .58 CH2G*-C-O (Gly) 120.8 2.1 5 119.13 121.47 120.42 .75 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 8 110.38 111.56 110.84 .43 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 26 107.88 111.60 110.02 1.05 * CH2E-CH1E-C (the rest) 110.1 1.9 62 108.08 114.42 110.51 1.42 * ** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 105.49 115.65 110.19 1.78 ** +* NH1-CH2G*-C (Gly) 112.5 2.9 5 108.55 115.00 112.24 2.28 * N-CH1E-C (Pro) 111.8 2.5 6 110.31 116.26 112.82 1.82 +* N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 8 110.08 111.23 110.53 .42 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 26 108.74 115.10 111.21 1.30 +* ** N-CH1E-CH2E (Pro) 103.0 1.1 6 100.70 104.12 103.35 1.21 ** * NH1-CH1E-CH2E (the rest) 110.5 1.7 56 107.02 115.36 110.68 1.81 ** +** ------------------------------------------------------------------------------------------------------------- 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_15 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] 80 90.9% Residues in additional allowed regions [a,b,l,p] 6 6.8% 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 5 Number of proline residues 6 ---- Total number of residues 101 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 90.9 83.8 10.0 .7 Inside b. Omega angle st dev 100 3.5 6.0 3.0 -.8 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 96 1.9 3.1 1.6 -.8 Inside e. H-bond energy st dev 55 1.0 .8 .2 .8 Inside f. Overall G-factor 101 .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 8.0 18.1 6.5 -1.6 BETTER b. Chi-1 trans st dev 31 8.1 19.0 5.3 -2.1 BETTER c. Chi-1 gauche plus st dev 34 4.8 17.5 4.9 -2.6 BETTER d. Chi-1 pooled st dev 82 7.8 18.2 4.8 -2.1 BETTER e. Chi-2 trans st dev 19 5.3 20.4 5.0 -3.0 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% 90.9 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 6.8 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .98 3 Residue-by-residue listing for refined_15 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.41 Chi1-chi2 distribution -.34 Chi1 only -.01 Chi3 & chi4 .12 Omega .06 ------ -.15 ===== Main-chain covalent forces:- Main-chain bond lengths -.03 Main-chain bond angles .39 ------ .21 ===== OVERALL AVERAGE -.02 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.