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 - - - -63.9 - - - - - - - 180.5 - 34.5 - 2 ALA 2 B - - - - - - - - - - 178.5 - 34.5 - 3 GLU 3 S b - - -56.8 168.6 - - - - - - 173.4 - 37.4 - * * * 4 VAL 4 B 55.5 - - - - - - - - - 186.8 - 32.2 - * * 5 HIS 5 a 60.3 - - - - - - - - - 178.6 - 30.5 - 6 ASN 6 l - - -67.3 - - - - - - - 179.2 - 30.4 - * * 7 GLN 7 B - - -56.4 - - - - - - - 181.2 - 35.4 - 8 LEU 8 E B - - -61.3 - - - - - - - 179.4 -1.6 33.2 - 9 GLU 9 E B - - -61.3 181.1 - - - - - - 179.6 -1.5 33.7 - 10 ILE 10 E B - - -61.9 179.0 - - - - - - 173.7 -3.1 34.5 - * * * 11 LYS 11 E B 62.4 - - 157.7 - - - - - - 181.8 -1.8 31.8 - * * 12 PHE 12 E B - - -56.0 - - - - - - - 175.9 -.7 36.6 - +* +* 13 ARG 13 E B - - -57.1 192.9 - - - - - - 183.6 -2.7 33.3 - 14 LEU 14 E B - - -67.0 - - - - - - - 176.6 -3.3 34.5 - +* +* 15 THR 15 e A - 186.2 - - - - - - - - 179.6 -1.0 34.1 - * * 16 ASP 16 T A - - -61.2 - - - - - - - 177.4 - 34.8 - 17 GLY 17 t - - - - - - - - - - - 178.6 -1.6 - - 18 SER 18 e B - - -55.9 - - - - - - - 180.2 - 35.4 - 19 ASP 19 E B 68.5 - - - - - - - - - 177.1 - 33.7 - 20 ILE 20 E B - - -58.4 179.3 - - - - - - 181.6 -2.7 34.8 - 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 ----------------------------------------------------------------------------------------------------------------------------------- 21 GLY 21 E - - - - - - - - - - - 183.2 - - - 22 PRO 22 E - - - - - -65.2 - - - - - 179.5 - 38.1 - * * 23 LYS 23 E B - 178.5 - 181.1 - - - - - - 182.8 -2.5 35.9 - 24 ALA 24 E B - - - - - - - - - - 178.5 - 33.4 - 25 PHE 25 E B - - -56.9 - - - - - - - 172.5 -3.8 35.7 - * ** ** 26 PRO 26 t - - - - - -61.3 - - - - - 180.3 - 39.7 - +* +* 27 ASP 27 T A - - -74.8 - - - - - - - 185.9 - 35.9 - * * 28 ALA 28 T A - - - - - - - - - - 175.0 - 32.8 - 29 THR 29 t B - - -52.4 - - - - - - - 181.1 -2.0 35.7 - 30 THR 30 h B 55.5 - - - - - - - - - 177.2 - 34.6 - 31 VAL 31 H A - 179.6 - - - -63.4 -25.2 - - - 175.8 -2.5 32.5 - * * 32 SER 32 H A - 184.4 - - - -59.3 -41.6 - - - 178.5 -1.5 33.8 - 33 ALA 33 H A - - - - - -77.2 -22.4 - - - 174.7 -.7 33.2 - * +* +* +* 34 LEU 34 H A - 174.4 - - - -69.6 -44.2 - - - 176.5 -1.1 35.3 - * * 35 LYS 35 H A - - -73.2 177.8 - -72.5 -32.5 - - - 175.9 -3.0 30.7 - * * 36 GLU 36 H A 69.3 - - 171.9 - -66.9 -33.3 - - - 173.5 -2.2 32.6 - * * 37 THR 37 H A - - -67.0 - - -61.3 -38.9 - - - 177.5 -1.5 33.8 - 38 VAL 38 H A - 179.3 - - - -60.9 -53.6 - - - 180.9 -1.2 33.9 - * * * 39 ILE 39 H A - - -57.1 182.2 - -55.5 -42.0 - - - 183.1 -2.4 35.1 - 40 SER 40 H A - - -53.2 - - -76.4 -40.0 - - - 187.7 -2.3 34.3 - * * 41 GLU 41 H A - - -69.0 173.7 - -108.0 1.2 - - - 174.0 -3.1 32.7 - +*** +*** * * +*** 42 TRP 42 h B - 202.7 - - - - - - - - 178.1 -2.2 36.5 - * * 43 PRO 43 t - - - - - -57.4 - - - - - 182.4 - 37.9 - * * 44 ARG 44 T A - - -66.3 181.2 - - - - - - 176.9 -.6 31.0 - +* +* 45 GLU 45 T A - - -62.7 181.1 - - - - - - 175.5 - 32.9 - 46 LYS 46 t B - - -76.9 191.3 - - - - - - 171.7 -1.4 34.2 - * * 47 GLU 47 S B 56.6 - - 176.2 - - - - - - 188.5 -.8 33.1 - * +* +* 48 ASN 48 S l - 174.2 - - - - - - - - 180.7 - 31.2 - 49 GLY 49 - - - - - - - - - - - 176.0 - - - 50 PRO 50 - - - - - -65.4 - - - - - 191.6 - 38.3 - ** * ** 51 LYS 51 A - 194.2 - 173.8 - - - - - - 175.9 -1.2 35.3 - * * 52 THR 52 g B 52.1 - - - - - - - - - 182.2 - 29.1 - * * 53 VAL 53 G A - 173.5 - - - - - - - - 189.6 - 36.6 - +* +* 54 LYS 54 G A - - -61.3 182.2 - - - - - - 176.7 - 29.9 - * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 55 GLU 55 e A 61.1 - - - - - - - - - 177.8 -.8 28.3 - +* +* +* 56 VAL 56 E B - 179.4 - - - - - - - - 175.8 -.7 35.0 - +* +* 57 LYS 57 E B - 180.8 - 181.3 - - - - - - 178.7 -2.1 33.7 - 58 LEU 58 E B - - -66.8 - - - - - - - 178.7 - 33.5 - 59 ILE 59 E B - - -63.5 - - - - - - - 178.2 -2.2 35.3 - 60 SER 60 S B 58.0 - - - - - - - - - 177.8 -2.8 34.5 - 61 ALA 61 S l - - - - - - - - - - 181.6 - 33.2 - 62 GLY 62 S - - - - - - - - - - - 178.5 - - - 63 LYS 63 B - 180.6 - 181.4 - - - - - - 180.2 - 34.2 - 64 VAL 64 B B - 184.9 - - - - - - - - 178.1 - 36.5 - 65 LEU 65 B - - -69.9 - - - - - - - 177.6 -3.0 32.8 - * * 66 GLU 66 t B - 182.8 - - - - - - - - 186.3 -.8 33.6 - * +* +* 67 ASN 67 T A 73.3 - - - - - - - - - 183.7 - 34.1 - 68 SER 68 T A - - -52.0 - - - - - - - 185.3 - 35.5 - 69 LYS 69 t B - - -58.5 184.5 - - - - - - 183.1 -2.2 32.9 - 70 THR 70 B B 55.5 - - - - - - - - - 176.7 - 35.8 - 71 VAL 71 G A - 181.8 - - - - - - - - 175.1 -2.7 34.1 - 72 LYS 72 G A - 170.2 - 178.4 - - - - - - 181.0 -2.5 36.1 - 73 ASP 73 G A - - -73.2 - - - - - - - 183.0 -.8 33.3 - +* +* 74 TYR 74 G A - - -54.3 - - - - - - - 179.4 -1.3 34.6 - 75 ARG 75 g B - 189.9 - 176.8 - - - - - - 177.7 -.9 34.5 - +* +* 76 SER 76 t B - - -51.9 - - - - - - - 183.1 - 36.7 - 77 PRO 77 T - - - - - -64.0 - - - - - 183.3 - 38.7 - * * 78 VAL 78 T A - 186.7 - - - - - - - - 178.7 - 34.0 - 79 SER 79 t l - - -60.2 - - - - - - - 172.9 -.9 31.3 - * * * 80 ASN 80 S a - 177.1 - - - - - - - - 176.5 - 35.2 - 81 LEU 81 B - - -62.5 177.5 - - - - - - 181.8 - 36.5 - 82 ALA 82 S B - - - - - - - - - - 185.3 - 34.0 - 83 GLY 83 S - - - - - - - - - - - 183.3 - - - 84 ALA 84 e B - - - - - - - - - - 178.3 - 34.4 - 85 VAL 85 E B - 180.9 - - - - - - - - 179.8 - 34.2 - 86 THR 86 E B - - -51.0 - - - - - - - 184.4 -3.5 34.4 - * +* +* 87 THR 87 E B - - -55.4 - - - - - - - 176.2 - 35.0 - 88 MET 88 E B - - -75.8 - - - - - - - 176.0 -2.2 33.2 - 89 HIS 89 E B - - -61.6 - - - - - - - 180.0 -3.6 34.4 - ** ** 90 VAL 90 E B - 181.7 - - - - - - - - 180.1 -3.8 33.9 - ** ** 91 ILE 91 E B - - -62.5 - - - - - - - 185.9 -3.2 35.7 - * +* +* 92 ILE 92 E B - - -53.9 - - - - - - - 177.4 -.7 35.2 - +* +* 93 GLN 93 e B - - -61.2 181.5 - - - - - - 183.8 -2.4 33.4 - 94 ALA 94 B - - - - - - - - - - 179.3 - 33.6 - 95 PRO 95 - - - - - -69.0 - - - - - 179.6 - 38.9 - * * 96 VAL 96 A - - -64.0 - - - - - - - 181.6 - 34.8 - 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 ----------------------------------------------------------------------------------------------------------------------------------- 97 THR 97 l - - -58.4 - - - - - - - 172.9 - 31.5 - * * 98 GLU 98 A - 183.7 - - - - - - - - 175.8 - 33.9 - 99 LYS 99 b - 180.1 - - - - - - - - 182.2 - 33.0 - 100 GLU 100 B - 180.5 - 183.8 - - - - - - 176.8 -1.5 36.4 - 101 LYS 101 - - 184.8 - 180.2 - - - - - - - - 33.8 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: * * * +*** +*** ** ** +* +*** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 60.7 182.0 -61.6 179.1 -63.7 -70.1 -33.9 - - - 179.5 -2.0 34.3 Standard deviations: 6.6 6.6 6.8 6.8 4.0 14.4 14.6 - - - 3.9 .9 2.0 Numbers of values: 12 26 44 26 6 11 11 0 0 0 100 51 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 - 1.229 1.500 1.523 1.457 - 116.34 120.54 109.98 109.97 110.54 123.12 * * 2 ALA 2 1.301 1.240 1.508 1.526 1.436 121.82 115.51 120.80 110.22 109.85 110.43 123.69 +* * +* 3 GLU 3 1.299 1.250 1.522 1.505 1.432 123.69 116.74 120.32 108.56 108.74 107.70 122.93 ** * * * +* ** 4 VAL 4 1.319 1.239 1.519 1.554 1.443 121.05 115.63 121.60 111.60 108.98 112.89 122.76 * * 5 HIS 5 1.284 1.224 1.502 1.565 1.446 120.68 115.88 119.81 112.93 112.45 112.55 124.30 *** * +* * * *** 6 ASN 6 1.332 1.230 1.518 1.541 1.471 124.30 116.05 121.14 111.80 114.27 112.70 122.77 * * * * 7 GLN 7 1.305 1.240 1.512 1.519 1.442 121.70 118.11 119.69 110.32 108.04 109.37 122.20 +* * +* 8 LEU 8 1.308 1.212 1.497 1.531 1.455 118.76 117.00 120.48 108.84 110.46 113.48 122.51 * * +* +* +* 9 GLU 9 1.297 1.199 1.498 1.513 1.441 120.13 116.48 120.79 109.43 109.72 112.35 122.73 ** +* * * ** 10 ILE 10 1.273 1.235 1.504 1.563 1.435 121.69 116.20 120.41 109.49 109.56 111.70 123.35 +*** * +*** 11 LYS 11 1.307 1.248 1.503 1.546 1.442 120.55 115.64 120.83 109.63 109.40 115.23 123.53 +* * +** +** 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 ----------------------------------------------------------------------------------------------------------------------------------- 12 PHE 12 1.297 1.225 1.510 1.537 1.433 122.04 117.73 119.67 108.22 109.10 109.69 122.59 ** * ** 13 ARG 13 1.313 1.212 1.493 1.518 1.445 120.26 116.12 120.58 109.27 109.16 113.21 123.29 * +* +* +* 14 LEU 14 1.285 1.232 1.516 1.551 1.446 122.59 115.99 121.01 108.79 110.67 111.81 122.99 *** * *** 15 THR 15 1.317 1.233 1.544 1.560 1.458 122.58 114.57 122.04 110.88 109.50 110.49 123.35 16 ASP 16 1.318 1.234 1.525 1.535 1.460 123.60 116.75 120.70 109.19 111.44 110.40 122.54 * * 17 GLY 17 1.323 1.223 1.515 - 1.452 120.64 116.77 120.61 - 113.41 - 122.62 18 SER 18 1.305 1.227 1.518 1.526 1.453 121.90 118.31 119.27 110.09 108.41 109.44 122.42 +* * +* 19 ASP 19 1.317 1.238 1.509 1.528 1.432 120.32 115.29 121.43 109.57 111.71 111.68 123.27 * * 20 ILE 20 1.299 1.240 1.520 1.562 1.442 123.22 116.47 119.36 109.91 107.79 111.21 124.16 ** * ** 21 GLY 21 1.336 1.239 1.519 - 1.457 122.64 117.40 120.28 - 113.37 - 122.32 * * 22 PRO 22 1.339 1.233 1.525 1.529 1.460 122.96 115.02 121.55 110.27 113.57 104.04 123.43 * * * 23 LYS 23 1.294 1.215 1.520 1.536 1.448 123.97 118.48 119.22 110.77 107.18 108.56 122.30 ** * * * * ** 24 ALA 24 1.308 1.232 1.523 1.524 1.452 120.42 115.48 121.30 110.78 111.42 110.80 123.21 +* +* 25 PHE 25 1.309 1.232 1.525 1.535 1.438 123.31 117.02 120.69 107.79 109.24 111.23 122.18 * * * * 26 PRO 26 1.317 1.232 1.548 1.521 1.476 123.42 116.93 119.80 108.84 111.92 103.13 123.26 * * * 27 ASP 27 1.337 1.231 1.518 1.536 1.500 123.57 117.15 120.28 105.43 113.70 111.77 122.56 ** * ** ** 28 ALA 28 1.321 1.236 1.518 1.517 1.461 120.95 116.47 120.74 111.07 112.45 110.82 122.78 29 THR 29 1.310 1.229 1.531 1.527 1.440 121.61 117.01 120.34 109.71 108.60 109.45 122.63 * * * 30 THR 30 1.303 1.244 1.522 1.539 1.428 121.07 115.46 121.22 109.64 111.44 110.59 123.32 +* +* +* 31 VAL 31 1.317 1.221 1.533 1.552 1.451 123.17 117.03 120.58 111.72 110.60 111.54 122.39 * * 32 SER 32 1.326 1.225 1.548 1.538 1.454 120.92 116.37 120.94 110.79 109.51 110.77 122.61 * * 33 ALA 33 1.334 1.237 1.527 1.519 1.464 121.99 116.18 121.25 110.94 110.46 111.06 122.56 34 LEU 34 1.306 1.228 1.538 1.528 1.406 122.25 115.57 121.32 112.39 107.77 107.73 123.05 +* +** * * +* +** 35 LYS 35 1.323 1.232 1.536 1.535 1.448 122.70 118.11 119.94 112.65 113.05 111.91 121.95 * * 36 GLU 36 1.340 1.238 1.532 1.538 1.456 120.00 115.27 121.39 110.94 108.83 112.68 123.33 * * 37 THR 37 1.332 1.220 1.528 1.558 1.449 122.60 116.58 120.44 110.49 109.71 111.45 122.96 38 VAL 38 1.327 1.201 1.518 1.551 1.450 121.55 116.52 120.41 109.26 109.32 112.55 122.99 +* +* 39 ILE 39 1.324 1.242 1.537 1.554 1.472 122.13 115.26 121.61 108.21 111.35 111.08 123.13 40 SER 40 1.300 1.231 1.545 1.517 1.434 122.35 117.22 120.37 110.89 113.46 108.62 122.39 ** * * ** 41 GLU 41 1.321 1.232 1.538 1.515 1.439 122.02 117.74 120.03 112.30 115.21 108.71 122.23 * * * * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 42 TRP 42 1.312 1.240 1.507 1.550 1.468 121.25 119.23 118.85 108.80 104.73 110.21 121.83 * +* * ** ** 43 PRO 43 1.333 1.236 1.528 1.523 1.451 121.63 115.62 121.36 111.04 111.14 104.01 122.98 44 ARG 44 1.316 1.230 1.503 1.525 1.444 122.50 116.21 120.53 112.51 112.14 112.14 123.24 * * * 45 GLU 45 1.318 1.230 1.531 1.517 1.450 121.21 116.64 120.68 110.93 111.42 111.19 122.67 46 LYS 46 1.329 1.248 1.506 1.534 1.427 121.70 115.93 120.48 109.27 111.56 111.40 123.57 +* +* 47 GLU 47 1.316 1.239 1.504 1.525 1.426 121.09 116.26 119.94 111.06 107.42 112.47 123.80 +* * * +* 48 ASN 48 1.300 1.245 1.515 1.552 1.464 122.62 115.59 121.91 111.48 109.85 113.96 122.40 ** * ** ** 49 GLY 49 1.288 1.239 1.476 - 1.403 119.63 117.07 119.74 - 111.67 - 123.16 +** ** +** +** 50 PRO 50 1.325 1.220 1.521 1.520 1.456 123.10 115.59 121.58 111.65 110.08 103.03 122.80 51 LYS 51 1.296 1.231 1.531 1.528 1.427 120.97 116.34 121.05 112.88 111.48 106.18 122.59 ** +* * +** +** 52 THR 52 1.322 1.222 1.536 1.560 1.436 122.76 115.44 121.32 112.18 112.21 115.02 123.23 * * ** ** 53 VAL 53 1.302 1.228 1.532 1.573 1.457 124.67 115.76 121.13 108.76 110.95 108.90 123.07 +* * +* +* +* 54 LYS 54 1.314 1.226 1.518 1.519 1.443 121.79 119.21 119.29 112.53 116.10 111.61 121.50 * +* * +* +* 55 GLU 55 1.314 1.242 1.523 1.541 1.468 117.61 115.93 121.22 112.41 113.17 115.14 122.81 * ** * +** +** 56 VAL 56 1.314 1.228 1.520 1.555 1.446 121.87 116.94 120.45 108.69 109.70 111.51 122.59 * * 57 LYS 57 1.306 1.228 1.518 1.539 1.445 120.62 116.61 120.26 110.26 109.07 111.84 123.12 +* +* 58 LEU 58 1.306 1.235 1.517 1.561 1.446 121.97 116.15 120.49 109.96 109.64 112.56 123.35 +* +* * +* 59 ILE 59 1.313 1.227 1.531 1.559 1.460 123.14 117.11 120.40 109.11 109.86 110.43 122.47 * * 60 SER 60 1.309 1.243 1.523 1.530 1.440 121.32 116.22 119.83 110.38 110.33 110.02 123.91 * * 61 ALA 61 1.336 1.228 1.529 1.534 1.474 124.06 116.19 120.85 111.13 111.51 110.55 122.87 * * 62 GLY 62 1.320 1.232 1.513 - 1.445 120.68 116.25 121.00 - 112.21 - 122.74 63 LYS 63 1.309 1.236 1.519 1.538 1.446 121.93 116.01 120.28 110.49 109.45 110.74 123.71 * * 64 VAL 64 1.316 1.239 1.526 1.560 1.458 123.08 117.05 120.28 107.52 108.67 110.63 122.66 65 LEU 65 1.300 1.231 1.515 1.538 1.433 121.23 116.17 120.76 110.14 111.57 112.48 123.07 ** * * ** 66 GLU 66 1.313 1.228 1.524 1.532 1.447 121.31 116.08 120.15 111.00 109.04 111.21 123.76 * * 67 ASN 67 1.332 1.232 1.531 1.553 1.485 124.47 116.34 120.40 109.17 113.03 110.87 123.25 * * +* +* 68 SER 68 1.320 1.230 1.528 1.520 1.445 122.85 116.65 120.71 109.64 112.29 108.62 122.64 * * 69 LYS 69 1.303 1.235 1.510 1.521 1.436 121.07 115.66 120.90 111.65 111.52 110.67 123.44 +* * +* 70 THR 70 1.303 1.226 1.516 1.550 1.425 122.70 117.02 119.87 109.22 109.78 109.96 123.11 +* +* +* 71 VAL 71 1.324 1.236 1.542 1.559 1.464 122.10 114.44 121.75 110.62 108.72 110.94 123.75 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 ----------------------------------------------------------------------------------------------------------------------------------- 72 LYS 72 1.325 1.224 1.528 1.537 1.465 124.79 116.82 120.46 110.17 110.93 107.78 122.68 +* +* +* 73 ASP 73 1.326 1.231 1.515 1.540 1.442 122.14 116.92 120.44 110.18 111.89 111.54 122.62 74 TYR 74 1.322 1.240 1.518 1.528 1.430 121.51 115.79 121.12 111.12 110.08 109.31 123.08 * * 75 ARG 75 1.325 1.242 1.520 1.547 1.420 121.77 116.86 120.13 110.20 108.65 111.16 123.00 +* +* 76 SER 76 1.317 1.234 1.545 1.523 1.433 121.74 117.76 120.05 109.75 108.53 107.78 122.19 * +* +* 77 PRO 77 1.351 1.230 1.505 1.536 1.479 123.18 114.75 121.69 110.03 113.08 103.61 123.54 * * * 78 VAL 78 1.286 1.243 1.547 1.552 1.449 122.93 114.71 121.69 111.59 110.02 109.81 123.57 *** * * *** 79 SER 79 1.332 1.235 1.527 1.535 1.454 124.51 115.28 121.76 111.49 113.76 112.08 122.91 +* +* 80 ASN 80 1.313 1.232 1.510 1.536 1.450 121.82 114.90 121.80 109.45 107.13 110.87 123.29 * * * 81 LEU 81 1.312 1.243 1.516 1.492 1.381 123.33 115.77 120.46 110.02 108.89 107.90 123.75 * +* **** +* **** 82 ALA 82 1.295 1.245 1.509 1.522 1.430 123.72 115.64 120.99 111.07 108.02 110.85 123.37 ** * * * ** 83 GLY 83 1.304 1.220 1.493 - 1.435 120.79 115.19 121.05 - 109.85 - 123.75 +* * * +* 84 ALA 84 1.308 1.243 1.508 1.515 1.440 122.90 115.91 120.76 110.13 110.94 110.17 123.32 * * 85 VAL 85 1.301 1.232 1.525 1.555 1.431 122.03 116.00 120.97 109.84 109.17 111.73 123.02 +* * +* 86 THR 86 1.298 1.241 1.539 1.546 1.419 122.77 116.43 120.85 111.59 107.68 110.05 122.64 ** ** * * ** 87 THR 87 1.304 1.235 1.535 1.538 1.438 121.64 116.12 121.09 110.09 112.13 109.24 122.78 +* * * +* 88 MET 88 1.315 1.242 1.503 1.544 1.443 121.73 115.57 121.09 109.59 110.66 112.84 123.33 * * * * 89 HIS 89 1.305 1.233 1.499 1.541 1.435 121.94 116.02 120.31 109.36 107.74 112.26 123.65 +* * * * * +* 90 VAL 90 1.288 1.245 1.487 1.552 1.422 122.46 113.62 122.11 110.06 109.11 112.23 124.26 +** +* +* * +** 91 ILE 91 1.265 1.238 1.495 1.534 1.397 123.45 114.73 121.29 110.65 106.68 109.53 123.94 *4.6* * *** +* * *4.6* 92 ILE 92 1.297 1.240 1.510 1.556 1.422 121.94 115.87 120.98 109.22 109.83 110.95 123.12 ** +* ** 93 GLN 93 1.293 1.230 1.498 1.524 1.408 121.97 115.46 120.60 112.00 107.61 111.17 123.88 +** * +** * +** 94 ALA 94 1.290 1.243 1.523 1.523 1.449 122.64 116.99 120.74 110.78 111.21 110.51 122.27 +** +** 95 PRO 95 1.338 1.233 1.521 1.544 1.445 122.70 116.32 120.86 110.05 110.87 104.07 122.82 * * 96 VAL 96 1.307 1.238 1.533 1.539 1.431 122.77 114.60 121.24 110.23 110.48 109.82 124.14 +* * +* 97 THR 97 1.321 1.230 1.539 1.537 1.422 124.83 114.87 122.13 112.57 112.36 111.42 122.76 +* +* +* +* 98 GLU 98 1.316 1.240 1.534 1.546 1.448 122.18 114.71 122.67 112.40 107.33 109.99 122.61 * * * * 99 LYS 99 1.319 1.231 1.526 1.542 1.412 122.75 114.74 121.64 112.29 108.69 111.19 123.48 ** * ** 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 ----------------------------------------------------------------------------------------------------------------------------------- 100 GLU 100 1.299 1.240 1.516 1.542 1.439 123.72 117.68 119.60 110.02 107.30 108.65 122.68 ** * * * * ** 101 LYS 101 1.301 - 1.511 1.533 1.430 120.81 - - 111.16 108.17 111.16 - ** * * ** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *4.6* +* ** +* **** ** +* * ** ** +** * *4.6* ----------------------------------------------------------------------------------------------------------------------------------- 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 1.265 1.340 1.311 .014 *4.6* * C-N (Pro) 1.341 .016 6 1.317 1.351 1.334 .011 * C-O C-O 1.231 .020 100 1.199 1.250 1.233 .009 +* CA-C CH1E-C (except Gly) 1.525 .021 96 1.487 1.548 1.521 .013 +* * CH2G*-C (Gly) 1.516 .018 5 1.476 1.519 1.503 .016 ** CA-CB CH1E-CH3E (Ala) 1.521 .033 8 1.515 1.534 1.522 .006 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 26 1.527 1.573 1.552 .010 * CH1E-CH2E (the rest) 1.530 .020 62 1.492 1.565 1.533 .013 +* +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.381 1.500 1.443 .018 **** ** NH1-CH2G* (Gly) 1.451 .016 5 1.403 1.457 1.438 .019 +** N-CH1E (Pro) 1.466 .015 6 1.445 1.479 1.461 .012 * ------------------------------------------------------------------------------------------------------------- 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 89 113.62 119.23 116.25 1.02 * +* CH2G*-C-NH1 (Gly) 116.4 2.1 5 115.19 117.40 116.54 .77 CH1E-C-N (Pro) 116.9 1.5 6 114.75 116.93 115.71 .74 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 94 121.50 124.30 123.00 .56 O-C-N (Pro) 122.0 1.4 6 122.80 123.54 123.14 .29 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 117.61 124.83 122.14 1.27 ** +* C-NH1-CH2G* (Gly) 120.6 1.7 5 119.63 122.64 120.88 .98 * C-N-CH1E (Pro) 122.6 5.0 6 121.63 123.42 122.83 .58 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 95 118.85 122.67 120.74 .72 * * CH2G*-C-O (Gly) 120.8 2.1 5 119.74 121.05 120.54 .48 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 8 110.13 111.13 110.77 .36 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 26 107.52 112.57 110.11 1.23 +* CH2E-CH1E-C (the rest) 110.1 1.9 62 105.43 112.93 110.42 1.40 ** * N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.73 116.10 110.14 2.00 ** +* NH1-CH2G*-C (Gly) 112.5 2.9 5 109.85 113.41 112.10 1.31 N-CH1E-C (Pro) 111.8 2.5 6 110.08 113.57 111.78 1.23 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 8 110.17 111.06 110.65 .27 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 26 108.90 115.02 110.97 1.29 +* ** N-CH1E-CH2E (Pro) 103.0 1.1 6 103.03 104.07 103.65 .43 NH1-CH1E-CH2E (the rest) 110.5 1.7 56 106.18 115.23 110.91 1.89 +** +** ------------------------------------------------------------------------------------------------------------- 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] 79 89.8% Residues in additional allowed regions [a,b,l,p] 9 10.2% Residues in generously allowed regions [~a,~b,~l,~p] 0 .0% 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 89.8 83.8 10.0 .6 Inside b. Omega angle st dev 100 3.9 6.0 3.0 -.7 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 96 2.0 3.1 1.6 -.7 Inside e. H-bond energy st dev 51 .9 .8 .2 .6 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 12 6.6 18.1 6.5 -1.8 BETTER b. Chi-1 trans st dev 26 6.6 19.0 5.3 -2.3 BETTER c. Chi-1 gauche plus st dev 44 6.8 17.5 4.9 -2.2 BETTER d. Chi-1 pooled st dev 82 7.8 18.2 4.8 -2.1 BETTER e. Chi-2 trans st dev 26 6.8 20.4 5.0 -2.7 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 8.5 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .94 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 -.56 Chi1-chi2 distribution .00 Chi1 only .15 Chi3 & chi4 .21 Omega -.09 ------ -.16 ===== Main-chain covalent forces:- Main-chain bond lengths -.03 Main-chain bond angles .38 ------ .21 ===== OVERALL AVERAGE -.03 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.