Residue-by-residue listing for refined_20 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 - - - -62.8 179.1 - - - - - - 175.3 - 33.3 - 2 ALA 2 b - - - - - - - - - - 178.9 - 34.7 - 3 ASP 3 B - - -63.3 - - - - - - - 182.9 - 32.5 - 4 THR 4 A - - -52.4 - - - - - - - 178.2 -.9 34.8 - +* +* 5 GLY 5 S - - - - - - - - - - - 181.1 - - - 6 GLU 6 B - 182.2 - 179.0 - - - - - - 182.6 - 35.6 - 7 VAL 7 E B - - -65.9 - - - - - - - 182.7 -1.0 31.9 - * * 8 GLN 8 E B - 181.9 - 179.4 - - - - - - 182.9 - 35.4 - 9 PHE 9 E B - 180.1 - - - - - - - - 182.7 -2.4 34.4 - 10 MET 10 E B - 176.1 - - - - - - - - 174.6 - 35.5 - 11 LYS 11 E B - 192.1 - 199.2 - - - - - - 172.7 -1.3 35.3 - * * * * 12 PRO 12 E - - - - - -60.5 - - - - - 182.1 - 38.8 - * * 13 PHE 13 e B - 180.3 - - - - - - - - 175.4 -.7 36.1 - +* +* 14 ILE 14 t B - - -58.4 177.9 - - - - - - 182.4 - 34.7 - 15 SER 15 T A - - -53.2 - - - - - - - 182.7 -.5 36.0 - ** ** 16 GLU 16 T A - 184.0 - 182.5 - - - - - - 187.8 - 34.8 - * * 17 LYS 17 T a - 189.7 - - - - - - - - 184.4 -.9 32.9 - +* +* 18 SER 18 T A - - -59.3 - - - - - - - 170.2 -2.5 30.8 - +* +* 19 SER 19 T A - 186.5 - - - - - - - - 176.9 - 34.4 - Residue-by-residue listing for refined_20 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 57.5 - - - - - - - - - 184.1 -1.4 31.5 - 21 SER 21 t B 47.5 - - - - - - - - - 178.3 -1.9 35.3 - * * 22 LEU 22 E B - - -73.2 175.6 - - - - - - 175.8 -2.1 30.3 - * * 23 GLU 23 E B - 180.7 - - - - - - - - 183.6 -.8 36.6 - +* +* 24 ILE 24 e B - - -64.2 - - - - - - - 176.4 -.8 34.0 - +* +* 25 PRO 25 h - - - - - -76.1 - - - - - 181.4 - 39.2 - +* +* 26 LEU 26 H A - - -67.7 - - -65.4 -23.9 - - - 177.7 - 31.2 - * * 27 GLY 27 H - - - - - - -64.2 -26.1 - - - 178.2 - - - * * 28 PHE 28 H A - 179.2 - - - -74.5 -42.0 - - - 178.9 -1.5 35.4 - 29 ASN 29 H A - 182.3 - - - -69.9 -31.5 - - - 174.8 -1.1 33.6 - * * 30 GLU 30 H A - 179.4 - - - -69.9 -29.1 - - - 182.9 -2.3 35.9 - 31 TYR 31 H A - 190.1 - - - -72.7 -29.2 - - - 176.6 -.9 35.3 - * * 32 PHE 32 h b 70.0 - - - - - - - - - 169.5 -1.1 32.4 - +* * +* 33 PRO 33 - - - - - -77.3 - - - - - 185.3 - 38.6 - * * * 34 ALA 34 B - - - - - - - - - - 174.6 - 35.2 - 35 PRO 35 - - - - - -57.7 - - - - - 182.0 - 39.1 - * * 36 PHE 36 B - 183.5 - - - - - - - - 179.1 - 35.5 - 37 PRO 37 - - - - - -91.1 - - - - - 178.6 - 39.2 - ** +* ** 38 ILE 38 S a - - -58.0 - - - - - - - 177.6 - 33.8 - 39 THR 39 B 53.3 - - - - - - - - - 178.5 - 34.9 - 40 VAL 40 E B - 172.8 - - - - - - - - 179.7 -3.1 35.0 - * * 41 ASP 41 E B - - -64.2 - - - - - - - 180.4 -.9 32.5 - * * 42 LEU 42 E B - - -60.3 181.7 - - - - - - 181.9 -3.3 34.7 - +* +* 43 LEU 43 E B - - -62.2 - - - - - - - 173.4 -2.6 34.4 - * * 44 ASP 44 e B - 173.5 - - - - - - - - 184.8 -2.9 34.6 - * * 45 TYR 45 T A 63.7 - - - - - - - - - 179.6 - 31.4 - 46 SER 46 T A - - -47.7 - - - - - - - 178.0 - 34.9 - * * 47 GLY 47 t - - - - - - - - - - - 180.6 -2.1 - - 48 ARG 48 e B - - -65.0 - - - - - - - 181.6 - 32.1 - 49 SER 49 E B 54.3 - - - - - - - - - 177.8 - 34.4 - 50 TRP 50 E B - - -65.0 - - - - - - - 177.6 -2.6 34.2 - 51 THR 51 E B - - -53.7 - - - - - - - 181.0 - 34.7 - 52 VAL 52 E B - - -57.9 - - - - - - - 177.4 -3.5 34.0 - +* +* 53 ARG 53 E B - - -70.1 188.6 - - - - - - 182.8 -.6 31.3 - +* +* 54 MET 54 E B - 179.7 - 180.3 - - - - - - 183.9 -.6 35.5 - +* +* Residue-by-residue listing for refined_20 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 - 182.9 - 176.0 - - - - - - 179.2 -2.5 35.5 - 56 LYS 56 E B - 182.4 - 181.9 - - - - - - 182.3 - 33.6 - 57 ARG 57 E b - 182.8 - 181.3 - - - - - - 179.0 -2.7 33.8 - 58 GLY 58 T - - - - - - - - - - - 183.5 - - - 59 GLU 59 T A - - -56.7 176.5 - - - - - - 183.4 - 36.3 - 60 LYS 60 E B - 173.8 - 180.2 - - - - - - 172.8 -1.6 33.5 - * * 61 VAL 61 E B - 182.1 - - - - - - - - 178.1 - 35.2 - 62 PHE 62 E B - 188.4 - - - - - - - - 177.1 -3.5 36.1 - +* +* 63 LEU 63 E B - - -61.6 - - - - - - - 185.1 -2.5 29.3 - * * 64 THR 64 E b - 177.9 - - - - - - - - 186.7 -1.6 33.6 - * * 65 VAL 65 T B - 182.2 - - - - - - - - 184.6 - 33.2 - 66 GLY 66 h - - - - - - - - - - - 175.2 - - - 67 TRP 67 H A - 168.2 - - - -60.9 -26.3 - - - 181.4 -1.4 34.7 - * * 68 GLU 68 H A - 181.3 - 176.0 - -59.2 -30.8 - - - 180.0 - 33.3 - 69 ASN 69 H A - - -61.0 - - -69.0 -39.8 - - - 181.6 -1.4 34.0 - 70 PHE 70 H A - 179.9 - - - -73.9 -47.3 - - - 182.9 -.7 34.9 - +* +* 71 VAL 71 H A 73.2 - - - - -60.9 -41.0 - - - 179.0 -3.0 33.8 - * * 72 LYS 72 H A - 185.9 - - - -72.1 -43.5 - - - 186.9 -2.0 34.5 - * * 73 ASP 73 H A - 191.2 - - - -72.9 -39.9 - - - 179.7 -2.2 32.6 - 74 ASN 74 H A - - -63.0 - - -91.1 -13.9 - - - 184.9 -2.9 33.9 - ** ** * ** 75 ASN 75 h l - 183.6 - - - - - - - - 177.4 -.8 31.8 - +* +* 76 LEU 76 t B - - -75.8 - - - - - - - 178.2 -1.9 33.0 - 77 GLU 77 t B 54.1 - - 184.0 - - - - - - 178.3 -.6 33.1 - +* +* 78 ASP 78 T B - 179.2 - - - - - - - - 182.9 - 34.7 - 79 GLY 79 T - - - - - - - - - - - 176.9 - - - 80 LYS 80 e B - - -53.5 - - - - - - - 183.8 -2.2 34.6 - 81 TYR 81 E B - - -63.5 - - - - - - - 183.7 -.6 32.9 - +* +* 82 LEU 82 E B 55.0 - - - - - - - - - 179.9 -.7 30.1 - +* * +* 83 GLN 83 E B - - -64.4 183.7 - - - - - - 176.8 -2.7 36.2 - 84 PHE 84 E B - - -60.8 - - - - - - - 175.3 -2.7 34.9 - 85 ILE 85 E B - - -62.3 183.1 - - - - - - 186.5 -3.5 33.2 - * +* +* 86 TYR 86 E B - - -50.1 - - - - - - - 178.5 -3.4 35.7 - * +* +* 87 ASP 87 e A - 182.5 - - - - - - - - 184.2 -.9 35.2 - * * 88 ARG 88 S l - 185.8 - - - - - - - - 179.5 - 31.8 - 89 ASP 89 S b - 184.6 - - - - - - - - 179.8 - 35.4 - 90 ARG 90 e A 48.8 - - - - - - - - - 180.9 - 33.1 - 91 THR 91 E B - - -50.1 - - - - - - - 186.0 - 36.4 - * * * 92 PHE 92 E B - - -55.4 - - - - - - - 179.5 -2.7 33.4 - 93 TYR 93 E B - 174.6 - - - - - - - - 182.3 -2.4 35.6 - Residue-by-residue listing for refined_20 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 ----------------------------------------------------------------------------------------------------------------------------------- 94 VAL 94 E B - 182.4 - - - - - - - - 179.3 -2.8 34.0 - * * 95 ILE 95 E B - 187.0 - 179.0 - - - - - - 174.2 -2.9 33.3 - * * * 96 ILE 96 E B - - -68.8 - - - - - - - 182.4 - 33.9 - 97 TYR 97 E B 72.1 - - - - - - - - - 184.4 -2.3 31.2 - 98 GLY 98 S - - - - - - - - - - - 178.4 - - - 99 HIS 99 B - 186.2 - - - - - - - - 185.7 -1.5 34.7 - 100 ASN 100 a - - -66.5 - - - - - - - 183.7 - 32.4 - 101 MET 101 B 59.1 - - 178.9 - - - - - - 180.1 - 33.1 - 102 CYS 102 - - 185.5 - - - - - - - - - - 34.9 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: * * * ** ** ** +* ** +* ** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 59.1 182.1 -61.1 181.1 -72.5 -69.8 -33.2 - - - 180.1 -1.9 34.2 Standard deviations: 8.8 5.1 6.5 5.2 13.6 8.0 9.3 - - - 3.7 .9 1.9 Numbers of values: 12 41 35 21 5 14 14 0 0 0 101 58 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_20 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 - 1.224 1.512 1.536 1.465 - 116.46 120.77 111.25 109.55 111.16 122.76 2 ALA 2 1.311 1.251 1.521 1.523 1.442 121.90 117.59 119.77 110.81 107.86 109.94 122.64 * * * * 3 ASP 3 1.312 1.234 1.495 1.533 1.451 120.57 115.29 121.15 110.61 109.71 113.08 123.56 * * +* +* 4 THR 4 1.307 1.229 1.530 1.536 1.435 122.46 116.04 121.40 111.13 110.09 109.13 122.54 +* * * +* 5 GLY 5 1.305 1.235 1.487 - 1.415 120.26 115.04 120.70 - 111.60 - 124.26 +* +* ** ** 6 GLU 6 1.294 1.244 1.535 1.525 1.434 123.82 116.53 120.69 111.98 109.25 107.07 122.76 +** * * ** +** 7 VAL 7 1.313 1.231 1.520 1.561 1.443 121.87 116.05 120.89 111.52 111.62 112.46 123.06 * * * 8 GLN 8 1.308 1.235 1.532 1.535 1.449 122.45 116.71 120.54 110.87 109.59 108.48 122.73 +* * +* 9 PHE 9 1.308 1.227 1.518 1.543 1.461 122.16 116.27 120.35 111.31 109.78 109.48 123.38 * * 10 MET 10 1.309 1.236 1.507 1.556 1.445 123.04 116.95 119.89 111.19 109.24 108.58 123.15 * * * * 11 LYS 11 1.323 1.237 1.530 1.534 1.442 121.12 118.47 119.54 107.55 108.59 112.11 121.95 * * * 12 PRO 12 1.346 1.237 1.537 1.532 1.465 122.49 115.68 121.15 110.37 111.21 103.39 123.17 Residue-by-residue listing for refined_20 Page 6 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 13 PHE 13 1.306 1.240 1.531 1.543 1.448 123.07 117.36 120.10 110.26 110.08 108.08 122.52 +* * +* 14 ILE 14 1.333 1.250 1.534 1.558 1.435 121.20 116.28 120.20 110.09 108.26 110.95 123.52 * * * 15 SER 15 1.337 1.225 1.529 1.526 1.476 123.93 115.95 121.22 108.17 111.77 109.44 122.83 * * * 16 GLU 16 1.305 1.224 1.512 1.523 1.436 122.09 117.32 120.83 109.24 111.04 110.58 121.81 +* * +* 17 LYS 17 1.310 1.230 1.501 1.537 1.434 117.87 116.76 120.46 112.62 111.58 109.87 122.61 * * * ** * ** 18 SER 18 1.301 1.213 1.508 1.503 1.425 120.18 116.42 120.50 113.67 113.43 110.59 123.06 +* * +* +* +* 19 SER 19 1.324 1.237 1.552 1.535 1.448 120.34 116.19 121.59 110.59 108.36 110.50 122.22 * * * 20 LYS 20 1.343 1.229 1.532 1.547 1.443 120.76 116.74 120.45 110.62 112.92 113.18 122.81 * +* +* 21 SER 21 1.310 1.238 1.540 1.531 1.444 121.93 117.25 121.09 110.78 112.26 107.89 121.65 * +* +* 22 LEU 22 1.315 1.235 1.472 1.523 1.443 119.94 113.42 121.81 110.33 111.91 115.40 124.76 * +** * +** * +** 23 GLU 23 1.280 1.248 1.521 1.518 1.411 123.77 116.47 120.54 110.92 106.75 107.36 122.95 +*** ** * +* +* +*** 24 ILE 24 1.284 1.224 1.529 1.544 1.431 121.43 116.96 121.05 110.44 111.75 110.41 121.98 *** * *** 25 PRO 25 1.336 1.246 1.533 1.528 1.454 122.52 117.28 120.49 110.28 110.37 103.05 122.22 26 LEU 26 1.323 1.224 1.525 1.549 1.467 120.67 115.99 120.76 111.32 111.56 113.35 123.21 +* +* 27 GLY 27 1.330 1.224 1.520 - 1.451 121.94 116.09 120.74 - 112.18 - 123.17 28 PHE 28 1.323 1.221 1.530 1.531 1.462 122.76 116.36 120.80 110.61 109.24 108.67 122.82 * * 29 ASN 29 1.330 1.221 1.526 1.545 1.469 121.61 114.97 121.70 111.61 109.17 110.55 123.31 30 GLU 30 1.323 1.225 1.540 1.542 1.454 123.28 115.91 121.19 109.98 109.43 108.63 122.88 * * 31 TYR 31 1.324 1.245 1.535 1.546 1.454 122.05 116.46 120.53 110.96 109.58 108.57 122.97 * * 32 PHE 32 1.344 1.230 1.542 1.573 1.462 122.05 117.98 121.28 110.42 111.74 112.65 120.63 * ** * * ** 33 PRO 33 1.326 1.244 1.526 1.535 1.443 121.49 116.87 120.52 110.70 108.36 104.12 122.61 +* * * +* 34 ALA 34 1.294 1.247 1.516 1.533 1.446 121.44 117.99 119.74 110.33 110.20 109.16 122.24 ** ** 35 PRO 35 1.362 1.243 1.525 1.533 1.465 122.70 116.42 120.26 109.67 110.60 103.85 123.32 * * 36 PHE 36 1.314 1.233 1.524 1.542 1.448 122.34 117.90 120.05 110.23 109.50 109.17 122.04 * * 37 PRO 37 1.334 1.239 1.526 1.526 1.439 122.35 116.28 121.11 110.65 111.51 102.66 122.60 +* +* 38 ILE 38 1.299 1.243 1.518 1.557 1.434 121.09 116.19 120.86 110.64 108.61 111.80 122.94 ** * ** 39 THR 39 1.315 1.241 1.521 1.548 1.432 121.60 115.92 120.88 109.24 110.13 111.03 123.20 * * 40 VAL 40 1.301 1.220 1.509 1.566 1.444 123.63 117.60 119.96 109.96 107.71 111.05 122.42 +* * * +* 41 ASP 41 1.296 1.237 1.497 1.533 1.442 120.08 115.53 120.75 110.89 110.37 112.59 123.71 ** * * ** Residue-by-residue listing for refined_20 Page 7 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 42 LEU 42 1.304 1.235 1.509 1.532 1.439 122.88 116.01 120.67 110.10 109.35 110.55 123.31 +* * +* 43 LEU 43 1.303 1.239 1.511 1.554 1.445 121.89 115.06 120.99 108.46 111.43 112.06 123.95 +* * +* 44 ASP 44 1.308 1.237 1.511 1.534 1.454 123.51 116.64 120.24 109.69 108.40 111.25 123.11 +* * * +* 45 TYR 45 1.314 1.229 1.524 1.537 1.467 122.41 117.63 120.00 110.67 114.12 112.57 122.37 * * * * 46 SER 46 1.310 1.227 1.536 1.508 1.442 120.81 116.22 120.99 110.33 109.95 109.31 122.79 * * * 47 GLY 47 1.330 1.224 1.510 - 1.439 120.71 117.48 120.27 - 113.14 - 122.25 48 ARG 48 1.324 1.236 1.500 1.537 1.460 119.80 115.55 120.75 109.18 110.70 114.60 123.70 * * ** ** 49 SER 49 1.297 1.231 1.532 1.529 1.429 122.31 116.63 120.56 111.52 110.90 108.90 122.77 ** +* ** 50 TRP 50 1.309 1.229 1.515 1.537 1.465 121.83 116.47 120.55 109.00 110.86 111.68 122.98 * * 51 THR 51 1.305 1.238 1.530 1.542 1.439 121.65 116.04 121.03 109.74 109.45 110.82 122.92 +* +* 52 VAL 52 1.301 1.235 1.520 1.561 1.436 122.23 116.96 120.66 109.82 109.79 111.92 122.34 ** * ** 53 ARG 53 1.299 1.222 1.513 1.534 1.433 120.43 115.25 121.32 113.34 111.20 111.42 123.42 ** * +* ** 54 MET 54 1.308 1.224 1.512 1.536 1.449 123.41 116.79 120.43 110.75 108.61 108.76 122.77 +* * +* 55 LYS 55 1.301 1.211 1.522 1.521 1.432 121.38 116.85 120.61 111.09 110.48 107.79 122.53 +* * +* +* 56 LYS 56 1.307 1.227 1.485 1.519 1.456 121.41 115.65 120.70 110.00 109.23 112.12 123.64 +* +* +* 57 ARG 57 1.274 1.238 1.526 1.530 1.439 121.59 115.40 121.42 111.18 110.69 110.23 123.14 +*** * +*** 58 GLY 58 1.306 1.240 1.507 - 1.431 121.39 115.55 120.76 - 112.32 - 123.65 +* * +* 59 GLU 59 1.313 1.228 1.516 1.528 1.457 123.39 116.33 121.10 108.42 110.67 109.21 122.57 * * 60 LYS 60 1.309 1.234 1.516 1.539 1.431 120.61 114.95 121.78 110.39 112.61 110.99 123.26 * * * 61 VAL 61 1.297 1.209 1.523 1.559 1.424 122.36 117.93 120.12 109.58 106.41 111.38 121.90 ** * +* +* ** 62 PHE 62 1.271 1.235 1.493 1.537 1.420 120.70 117.69 120.17 110.92 106.73 108.54 122.09 **** +* +* +* * **** 63 LEU 63 1.295 1.215 1.476 1.548 1.439 117.76 114.83 121.11 112.11 109.41 116.33 124.05 ** ** ** * *** *** 64 THR 64 1.275 1.250 1.555 1.580 1.413 123.19 115.94 120.82 113.73 110.22 108.69 123.24 +*** * * ** ** +* +*** 65 VAL 65 1.311 1.235 1.523 1.557 1.452 124.02 114.86 121.60 110.77 111.20 111.52 123.52 * * * 66 GLY 66 1.301 1.228 1.484 - 1.425 121.87 114.75 121.38 - 109.01 - 123.83 +* +* +* * +* 67 TRP 67 1.333 1.236 1.514 1.540 1.457 122.79 114.65 121.48 110.62 109.55 109.78 123.80 68 GLU 68 1.316 1.219 1.541 1.525 1.441 122.67 116.73 120.77 111.31 111.46 110.38 122.45 69 ASN 69 1.320 1.212 1.520 1.537 1.459 121.43 115.49 121.19 110.28 110.40 110.87 123.28 70 PHE 70 1.309 1.239 1.512 1.547 1.451 123.80 115.61 120.78 110.18 110.15 109.92 123.61 * * * Residue-by-residue listing for refined_20 Page 8 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 71 VAL 71 1.336 1.225 1.516 1.573 1.453 122.06 115.06 121.29 110.25 109.71 111.85 123.65 * * 72 LYS 72 1.310 1.234 1.523 1.526 1.414 123.03 117.03 120.11 110.54 111.62 109.70 122.86 * ** ** 73 ASP 73 1.337 1.231 1.529 1.535 1.474 119.91 117.13 120.56 110.59 112.72 111.57 122.29 74 ASN 74 1.317 1.226 1.518 1.554 1.471 120.54 115.69 120.64 108.71 110.54 112.64 123.65 * * * 75 ASN 75 1.323 1.238 1.529 1.548 1.475 124.16 115.90 121.32 110.80 110.84 113.23 122.62 * +* +* 76 LEU 76 1.305 1.238 1.502 1.544 1.449 121.87 115.27 121.04 109.88 110.67 112.73 123.69 +* * * +* 77 GLU 77 1.301 1.244 1.512 1.531 1.429 122.89 116.03 120.01 112.09 109.60 110.75 123.92 +* +* * +* 78 ASP 78 1.316 1.240 1.531 1.531 1.469 123.19 116.27 120.75 109.37 110.61 110.46 122.97 79 GLY 79 1.311 1.238 1.506 - 1.446 121.19 115.51 121.47 - 110.91 - 123.02 * * 80 LYS 80 1.316 1.236 1.511 1.538 1.437 121.60 117.23 120.17 110.42 107.60 110.93 122.59 * * * 81 TYR 81 1.307 1.238 1.489 1.529 1.432 120.58 115.39 120.96 111.60 110.72 111.27 123.65 +* +* * +* 82 LEU 82 1.299 1.242 1.510 1.581 1.418 121.82 114.66 121.47 113.27 112.00 113.23 123.83 ** +** ** +* +* +** 83 GLN 83 1.291 1.235 1.493 1.516 1.422 123.57 115.80 120.59 108.50 109.47 109.92 123.61 +** +* +* * +** 84 PHE 84 1.287 1.233 1.503 1.533 1.421 121.81 116.34 120.48 109.13 108.45 111.51 123.12 *** * +* *** 85 ILE 85 1.289 1.246 1.514 1.555 1.428 121.78 116.09 120.73 111.41 107.59 112.27 123.16 +** +* * * +** 86 TYR 86 1.304 1.229 1.503 1.527 1.434 121.44 115.55 121.04 108.58 110.67 110.16 123.38 +* * * +* 87 ASP 87 1.310 1.220 1.544 1.545 1.464 122.40 115.07 121.62 111.13 109.39 108.51 123.30 * * * 88 ARG 88 1.347 1.225 1.543 1.570 1.488 124.86 114.84 122.40 112.30 109.49 112.37 122.70 * ** +* +* * * ** 89 ASP 89 1.300 1.223 1.538 1.558 1.422 123.05 117.44 119.94 112.37 106.52 108.18 122.63 ** * +* * +* * ** 90 ARG 90 1.284 1.223 1.521 1.559 1.456 123.68 114.59 122.06 112.65 109.78 110.22 123.35 *** * * * *** 91 THR 91 1.298 1.244 1.533 1.541 1.422 123.21 117.60 119.89 110.80 106.64 107.97 122.46 ** +* +* ** ** 92 PHE 92 1.326 1.227 1.515 1.541 1.451 120.07 115.04 121.57 109.77 112.15 111.67 123.39 93 TYR 93 1.295 1.233 1.525 1.536 1.440 123.51 117.10 120.43 111.67 108.47 107.82 122.47 ** * +* ** 94 VAL 94 1.305 1.234 1.511 1.551 1.446 120.80 116.21 120.83 109.49 110.01 112.00 122.96 +* +* 95 ILE 95 1.301 1.227 1.535 1.582 1.428 121.04 116.58 121.00 110.85 110.20 111.93 122.37 +* +* +* +* 96 ILE 96 1.298 1.234 1.509 1.593 1.450 121.58 117.57 120.01 110.24 106.23 113.13 122.35 ** +* +* ** 97 TYR 97 1.304 1.239 1.504 1.546 1.434 119.16 116.22 120.74 112.82 110.87 112.37 123.04 +* * * * * +* 98 GLY 98 1.305 1.226 1.502 - 1.429 120.57 115.80 120.71 - 109.91 - 123.46 +* * +* 99 HIS 99 1.311 1.224 1.517 1.536 1.446 122.69 116.52 120.23 111.18 107.42 109.92 123.24 * * * Residue-by-residue listing for refined_20 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 ASN 100 1.312 1.228 1.513 1.536 1.464 122.00 116.92 120.52 110.91 113.20 111.39 122.53 * * 101 MET 101 1.301 1.232 1.511 1.541 1.445 121.09 116.04 120.89 110.94 110.78 111.55 123.07 +* +* 102 CYS 102 1.293 - 1.513 1.538 1.423 122.29 - - 110.87 108.07 109.88 - +** +* * +** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * +** +** ** ** * ** +* *** * **** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_20 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 1.271 1.347 1.309 .015 **** * * C-N (Pro) 1.341 .016 5 1.326 1.362 1.341 .012 * C-O C-O 1.231 .020 101 1.209 1.251 1.232 .009 * * CA-C CH1E-C (except Gly) 1.525 .021 95 1.472 1.555 1.519 .015 +** * CH2G*-C (Gly) 1.516 .018 7 1.484 1.520 1.502 .012 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.523 1.533 1.528 .005 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.536 1.593 1.559 .015 +* CH1E-CH2E (the rest) 1.530 .020 75 1.503 1.581 1.537 .013 * +** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.411 1.488 1.444 .016 ** +* NH1-CH2G* (Gly) 1.451 .016 7 1.415 1.451 1.434 .012 ** * N-CH1E (Pro) 1.466 .015 5 1.439 1.465 1.453 .011 +* ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_20 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 89 113.42 118.47 116.27 .94 * * CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.75 117.48 115.74 .82 CH1E-C-N (Pro) 116.9 1.5 5 115.68 117.28 116.51 .54 O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.63 124.76 122.97 .63 * * O-C-N (Pro) 122.0 1.4 5 122.22 123.32 122.79 .40 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 117.76 124.86 121.92 1.33 ** +* C-NH1-CH2G* (Gly) 120.6 1.7 7 120.26 121.94 121.13 .60 C-N-CH1E (Pro) 122.6 5.0 5 121.49 122.70 122.31 .42 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 119.54 122.40 120.77 .55 CH2G*-C-O (Gly) 120.8 2.1 7 120.27 121.47 120.86 .39 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.33 110.81 110.57 .24 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 109.24 113.73 110.54 1.00 ** CH2E-CH1E-C (the rest) 110.1 1.9 75 107.55 113.67 110.66 1.21 * +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 106.23 114.12 109.99 1.65 +* * NH1-CH2G*-C (Gly) 112.5 2.9 7 109.01 113.14 111.30 1.34 * N-CH1E-C (Pro) 111.8 2.5 5 108.36 111.51 110.41 1.10 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.16 109.94 109.55 .39 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 107.97 113.13 111.13 1.31 ** N-CH1E-CH2E (Pro) 103.0 1.1 5 102.66 104.12 103.41 .53 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.07 116.33 110.66 1.90 ** *** ------------------------------------------------------------------------------------------------------------- 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_20 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] 77 87.5% Residues in additional allowed regions [a,b,l,p] 11 12.5% 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 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 87.5 83.8 10.0 .4 Inside b. Omega angle st dev 101 3.7 6.0 3.0 -.8 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 1.9 3.1 1.6 -.8 Inside e. H-bond energy st dev 58 .9 .8 .2 .6 Inside f. Overall G-factor 102 -.1 -.4 .3 1.1 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 8.8 18.1 6.5 -1.4 BETTER b. Chi-1 trans st dev 41 5.1 19.0 5.3 -2.6 BETTER c. Chi-1 gauche plus st dev 35 6.5 17.5 4.9 -2.3 BETTER d. Chi-1 pooled st dev 88 7.3 18.2 4.8 -2.2 BETTER e. Chi-2 trans st dev 21 5.2 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% 87.5 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 8.6 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .94 3 Residue-by-residue listing for refined_20 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.43 Chi1-chi2 distribution -.36 Chi1 only -.10 Chi3 & chi4 .47 Omega -.09 ------ -.19 ===== Main-chain covalent forces:- Main-chain bond lengths -.10 Main-chain bond angles .40 ------ .19 ===== OVERALL AVERAGE -.06 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.