Residue-by-residue listing for refined_1 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 - - - - - - 178.0 - 34.6 - 2 ALA 2 B - - - - - - - - - - 178.4 - 33.6 - 3 ASP 3 B - 176.9 - - - - - - - - 180.4 -.6 34.1 - +* +* 4 THR 4 a - - -50.5 - - - - - - - 182.1 - 34.1 - * * 5 GLY 5 S - - - - - - - - - - - 177.8 - - - 6 GLU 6 ~l - 183.9 - 183.5 - - - - - - 179.1 - 31.1 - ** ** 7 VAL 7 E B - - -64.3 - - - - - - - 182.9 -2.4 33.4 - 8 GLN 8 E B - - -56.9 180.7 - - - - - - 171.1 - 36.9 - +* +* 9 PHE 9 E B - 183.4 - - - - - - - - 182.2 -1.5 35.0 - 10 MET 10 E B - 178.3 - 177.5 - - - - - - 178.0 - 34.0 - 11 LYS 11 E B 69.5 - - 182.3 - - - - - - 174.5 -2.3 34.5 - 12 PRO 12 E - - - - - -76.7 - - - - - 177.6 - 38.4 - * * * 13 PHE 13 e B - 181.8 - - - - - - - - 178.6 -3.2 35.1 - +* +* 14 ILE 14 t B - 181.4 - - - - - - - - 184.2 - 34.7 - 15 SER 15 T A - 184.4 - - - - - - - - 181.5 -.6 34.8 - +* +* 16 GLU 16 T A - - -66.9 - - - - - - - 183.8 - 34.2 - 17 LYS 17 T a - 182.1 - - - - - - - - 189.6 - 33.0 - +* +* 18 SER 18 T A - 187.6 - - - - - - - - 176.6 -1.7 33.0 - 19 SER 19 T A - - -60.6 - - - - - - - 182.2 - 32.1 - 20 LYS 20 T a - - -56.8 - - - - - - - 179.7 -1.6 34.1 - Residue-by-residue listing for refined_1 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 SER 21 t B - - -57.5 - - - - - - - 181.9 -1.5 36.6 - 22 LEU 22 E B - 198.4 - 180.3 - - - - - - 177.2 -2.4 34.9 - 23 GLU 23 E B 50.5 - - 166.4 - - - - - - 178.9 -.5 33.5 - +* +* 24 ILE 24 E B - - -61.8 178.6 - - - - - - 185.4 -2.2 33.0 - 25 PRO 25 h - - - - - -44.5 - - - - - 179.8 - 38.4 - +* * +* 26 LEU 26 H A - 185.2 - 169.9 - -59.6 -42.1 - - - 179.7 - 35.3 - 27 GLY 27 H - - - - - - -72.0 -22.4 - - - 179.8 - - - +* +* 28 PHE 28 H A - 189.2 - - - -82.9 -24.1 - - - 173.3 - 33.2 - * * * * 29 ASN 29 H A - 183.1 - - - -63.7 -46.8 - - - 182.7 -1.5 37.0 - 30 GLU 30 H A - 185.8 - - - -71.6 -18.7 - - - 183.3 -1.7 35.0 - +* +* 31 TYR 31 H A - 183.2 - - - -68.2 -28.1 - - - 178.6 -.6 33.8 - * +* +* 32 PHE 32 h b 64.9 - - - - - - - - - 169.0 -1.0 31.2 - +* * +* 33 PRO 33 - - - - - -48.3 - - - - - 184.5 - 38.6 - +* * +* 34 ALA 34 B - - - - - - - - - - 168.0 - 36.0 - ** ** 35 PRO 35 - - - - - -68.2 - - - - - 183.7 - 38.8 - * * 36 PHE 36 B 49.5 - - - - - - - - - 182.2 - 30.3 - * * 37 PRO 37 - - - - - -75.8 - - - - - 176.7 - 38.3 - * * 38 ILE 38 S A - - -69.5 - - - - - - - 177.9 - 33.4 - 39 THR 39 B 43.2 - - - - - - - - - 182.2 - 34.3 - * * 40 VAL 40 E B - 173.8 - - - - - - - - 177.9 -3.2 36.2 - +* +* 41 ASP 41 E B - - -69.8 - - - - - - - 177.3 -3.0 31.5 - * * 42 LEU 42 E B - - -62.6 183.4 - - - - - - 178.9 -3.1 35.4 - * * 43 LEU 43 E B - - -67.2 - - - - - - - 178.4 -3.1 32.9 - * * 44 ASP 44 E B - 180.6 - - - - - - - - 180.0 -2.5 36.2 - 45 TYR 45 e A - 186.4 - - - - - - - - 175.9 -.6 34.0 - +* +* 46 SER 46 T A - 179.1 - - - - - - - - 182.2 - 35.1 - 47 GLY 47 t - - - - - - - - - - - 180.8 -2.5 - - 48 ARG 48 e B - - -71.0 178.9 - - - - - - 184.3 - 32.3 - 49 SER 49 E B 45.7 - - - - - - - - - 179.0 - 32.7 - * * 50 TRP 50 E B - - -65.8 - - - - - - - 178.0 -2.9 34.5 - * * 51 THR 51 E B - - -55.6 - - - - - - - 182.4 - 34.0 - 52 VAL 52 E B - - -61.1 - - - - - - - 176.7 -3.6 34.4 - ** ** 53 ARG 53 e B - - -65.8 182.9 - - - - - - 184.5 -2.0 33.0 - 54 MET 54 E B - 174.7 - 184.3 - - - - - - 175.1 -.6 36.1 - +* +* Residue-by-residue listing for refined_1 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 - - -67.7 - - - - - - - 169.9 -1.8 35.2 - +* +* 56 LYS 56 E B - - -50.3 206.8 - - - - - - 185.6 - 34.6 - * +* +* 57 ARG 57 e B - 178.0 - 172.2 - - - - - - 181.6 -1.1 33.2 - * * 58 GLY 58 S - - - - - - - - - - - 181.2 - - - 59 GLU 59 S A - - -56.5 - - - - - - - 187.7 - 34.9 - * * 60 LYS 60 e B - 185.2 - 176.5 - - - - - - 178.8 - 35.2 - 61 VAL 61 E B - 180.1 - - - - - - - - 177.1 -2.1 35.0 - 62 PHE 62 E B - - -61.1 - - - - - - - 176.0 -1.9 34.2 - 63 LEU 63 E B - 194.9 - - - - - - - - 188.2 -2.7 35.2 - * * 64 THR 64 e b 59.7 - - - - - - - - - 185.3 -2.8 34.0 - * * 65 VAL 65 T B - - -61.1 - - - - - - - 187.5 - 32.3 - * * 66 GLY 66 h - - - - - - - - - - - 173.5 - - - * * 67 TRP 67 H A - 166.9 - - - -63.1 -30.0 - - - 180.1 -1.6 35.2 - 68 GLU 68 H A 43.3 - - - - -67.4 -24.7 - - - 172.3 - 23.0 - * * * *** *** 69 ASN 69 H A - - -68.9 - - -68.5 -40.9 - - - 183.0 -.9 34.1 - * * 70 PHE 70 H A - 178.1 - - - -73.3 -44.3 - - - 181.4 -1.0 33.4 - * * 71 VAL 71 H A 71.5 - - - - -61.5 -39.9 - - - 176.8 -3.0 33.0 - * * 72 LYS 72 H A - - -64.6 - - -71.2 -43.3 - - - 184.6 -1.4 32.4 - 73 ASP 73 H A - 181.7 - - - -70.6 -40.2 - - - 183.1 -2.5 33.5 - 74 ASN 74 H A - 194.9 - - - -87.0 -20.2 - - - 183.6 -3.4 34.8 - +* +* +* +* 75 ASN 75 h l - 182.9 - - - - - - - - 184.8 -1.1 31.8 - * * 76 LEU 76 t B - - -62.6 176.1 - - - - - - 181.3 -1.3 34.2 - * * 77 GLU 77 t B - - -60.0 175.7 - - - - - - 178.7 - 35.4 - 78 ASP 78 T B 61.8 - - - - - - - - - 176.3 - 33.9 - 79 GLY 79 T - - - - - - - - - - - 181.9 -2.3 - - 80 LYS 80 e B - - -64.5 176.4 - - - - - - 185.3 -1.3 33.0 - 81 TYR 81 E B - - -66.6 - - - - - - - 177.7 - 33.8 - 82 LEU 82 E B 62.0 - - 176.5 - - - - - - 181.6 -2.3 31.1 - 83 GLN 83 E B - 180.0 - 176.2 - - - - - - 181.6 -2.8 34.3 - * * 84 PHE 84 E B - - -55.8 - - - - - - - 174.8 -3.1 36.0 - * * 85 ILE 85 E B 52.3 - - 178.2 - - - - - - 183.4 -2.4 30.4 - * * 86 TYR 86 E B - 184.6 - - - - - - - - 186.8 -2.7 34.3 - * * 87 ASP 87 e A - 181.4 - - - - - - - - 189.2 -.9 35.4 - +* +* +* 88 ARG 88 S l - - -63.3 - - - - - - - 185.6 - 31.4 - 89 ASP 89 S b - 182.2 - - - - - - - - 179.2 - 36.2 - 90 ARG 90 e a 63.4 - - 179.9 - - - - - - 181.7 - 35.0 - Residue-by-residue listing for refined_1 Page 4 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 91 THR 91 E B 49.8 - - - - - - - - - 174.1 - 34.0 - * * 92 PHE 92 E B - - -66.1 - - - - - - - 178.6 -2.1 34.9 - 93 TYR 93 E B - 192.7 - - - - - - - - 184.5 -2.4 35.6 - 94 VAL 94 E B - 186.5 - - - - - - - - 178.5 -3.5 35.1 - +* +* 95 ILE 95 E B - - -55.9 175.7 - - - - - - 176.0 -2.9 35.8 - * * 96 ILE 96 E B - - -59.8 - - - - - - - 183.4 -.5 34.2 - ** ** 97 TYR 97 e B - - -62.2 - - - - - - - 184.3 -2.0 33.3 - 98 GLY 98 S - - - - - - - - - - - 175.5 - - - 99 HIS 99 S b 62.7 - - - - - - - - - 182.3 - 30.1 - * * 100 ASN 100 S A - 186.1 - - - - - - - - 175.1 - 34.2 - 101 MET 101 b - 191.6 - - - - - - - - 181.4 - 33.3 - 102 CYS 102 - - 181.7 - - - - - - - - - -.5 33.7 - ** ** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * * +* +* +* +* ** ** *** *** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 57.1 183.4 -62.1 179.1 -62.7 -70.1 -33.3 - - - 180.1 -2.0 34.1 Standard deviations: 9.2 6.1 5.3 7.3 15.3 7.6 10.1 - - - 4.3 .9 2.1 Numbers of values: 16 38 34 24 5 14 14 0 0 0 101 57 95 0 KEY TO CODES: ------------ Regions of the Ramachandran plot Secondary structure (extended Kabsch/Sander) -------------------------------- -------------------------------------------- A - Core alpha B - residue in isolated beta-bridge a - Allowed alpha E - extended strand, participates in beta-ladder ~a - Generous alpha ** Generous G - 3-helix (3/10 helix) B - Core beta H - 4-helix (alpha-helix) b - Allowed beta I - 5-helix (pi-helix) ~b - Generous beta ** Generous S - bend L - Core left-handed alpha T - hydrogen-bonded turn l - Allowed left-handed alpha ~l - Generous left-handed alpha ** Generous e - extension of beta-strand p - Allowed epsilon g - extension of 3/10 helix ~p - Generous epsilon ** Generous h - extension of alpha-helix XX - Outside major areas **** Disallowed Residue-by-residue listing for refined_1 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 - 1.234 1.507 1.540 1.468 - 116.82 120.05 109.21 108.96 111.49 123.13 2 ALA 2 1.307 1.239 1.514 1.518 1.431 121.45 115.52 121.27 110.90 109.91 110.93 123.16 +* * +* 3 ASP 3 1.294 1.233 1.499 1.536 1.443 122.88 116.10 120.96 110.36 108.80 111.39 122.85 ** * ** 4 THR 4 1.294 1.231 1.520 1.539 1.426 120.69 116.23 120.96 110.35 109.68 111.07 122.74 ** +* ** 5 GLY 5 1.303 1.245 1.503 - 1.432 120.09 114.81 120.45 - 112.73 - 124.74 +* * * +* 6 GLU 6 1.327 1.240 1.535 1.536 1.463 125.12 115.24 121.57 111.61 112.64 112.57 123.19 +* * +* 7 VAL 7 1.310 1.237 1.515 1.552 1.447 122.83 116.28 120.54 109.89 110.17 112.40 123.18 * * 8 GLN 8 1.303 1.242 1.527 1.530 1.430 122.65 116.20 120.54 107.91 110.32 109.13 123.25 +* * * +* 9 PHE 9 1.314 1.219 1.518 1.543 1.447 122.32 117.70 119.83 110.47 106.99 110.28 122.46 * +* +* 10 MET 10 1.300 1.226 1.511 1.543 1.458 121.39 117.35 120.07 110.90 110.69 110.20 122.58 ** ** 11 LYS 11 1.319 1.236 1.531 1.549 1.447 120.57 117.79 120.20 110.03 109.64 110.81 121.95 12 PRO 12 1.338 1.256 1.538 1.527 1.455 122.55 115.55 121.20 110.50 111.78 103.70 123.19 * * Residue-by-residue listing for refined_1 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 1.307 1.238 1.524 1.543 1.438 122.81 116.19 120.69 110.17 109.10 109.90 123.12 +* * +* 14 ILE 14 1.311 1.236 1.541 1.576 1.421 122.40 117.23 120.41 111.76 107.17 109.94 122.36 * * +* * * +* 15 SER 15 1.324 1.237 1.523 1.536 1.469 121.80 114.38 122.22 110.07 109.92 109.91 123.39 16 GLU 16 1.284 1.225 1.522 1.538 1.416 123.63 118.29 120.03 110.75 111.31 110.02 121.68 *** ** * * *** 17 LYS 17 1.336 1.234 1.512 1.540 1.463 118.17 116.38 120.73 110.27 113.09 111.41 122.74 +* +* 18 SER 18 1.306 1.212 1.523 1.542 1.434 120.99 117.05 120.57 112.20 111.54 110.16 122.37 +* * * +* 19 SER 19 1.314 1.231 1.542 1.514 1.447 120.60 117.23 120.49 111.75 112.73 110.89 122.27 * * 20 LYS 20 1.328 1.225 1.534 1.542 1.467 120.78 116.12 121.33 110.28 111.28 110.38 122.54 21 SER 21 1.304 1.228 1.527 1.529 1.439 123.45 118.43 119.34 109.71 106.74 108.47 122.23 +* * * +* * +* 22 LEU 22 1.306 1.244 1.528 1.552 1.451 120.41 115.95 120.76 110.61 108.06 110.08 123.28 +* * * +* 23 GLU 23 1.316 1.240 1.528 1.536 1.445 122.17 116.00 121.33 110.28 110.89 111.49 122.65 24 ILE 24 1.295 1.231 1.539 1.545 1.429 121.45 116.42 120.67 111.96 109.27 111.20 122.89 ** +* * ** 25 PRO 25 1.356 1.241 1.544 1.524 1.482 124.69 114.64 121.78 110.35 115.94 102.69 123.56 * +* +* * +* 26 LEU 26 1.327 1.242 1.529 1.568 1.464 124.83 115.58 121.47 111.98 109.44 107.89 122.94 +* +* +* +* 27 GLY 27 1.309 1.230 1.512 - 1.438 121.34 116.56 120.65 - 112.21 - 122.78 * * 28 PHE 28 1.325 1.226 1.531 1.540 1.452 121.17 115.62 121.36 112.09 108.95 110.71 123.01 * * 29 ASN 29 1.334 1.234 1.516 1.551 1.469 122.31 113.85 121.69 107.93 107.37 109.59 124.38 * * * * * 30 GLU 30 1.322 1.220 1.536 1.567 1.453 124.53 116.17 121.10 113.15 109.94 106.89 122.60 +* +* +* ** ** 31 TYR 31 1.319 1.236 1.534 1.540 1.450 121.80 117.59 120.10 111.12 111.45 109.96 122.27 32 PHE 32 1.328 1.234 1.542 1.570 1.456 119.65 118.20 120.69 111.74 113.34 112.35 120.77 +* * * * +* 33 PRO 33 1.360 1.244 1.509 1.526 1.454 122.69 114.24 121.65 109.87 111.33 104.37 124.10 * +* * * +* 34 ALA 34 1.284 1.245 1.513 1.527 1.430 122.93 118.68 119.61 109.77 109.43 108.93 121.70 *** * * *** 35 PRO 35 1.334 1.248 1.521 1.539 1.444 121.19 117.74 119.47 110.39 106.84 104.36 122.76 * +* * +* 36 PHE 36 1.314 1.238 1.530 1.533 1.417 120.88 116.03 121.60 113.75 112.69 111.63 122.34 * ** +* ** 37 PRO 37 1.331 1.239 1.520 1.526 1.445 122.91 115.07 121.83 110.62 113.03 103.60 123.02 * * * 38 ILE 38 1.294 1.230 1.521 1.576 1.429 122.31 115.50 121.37 111.52 108.24 111.84 123.08 ** * * * * ** 39 THR 39 1.313 1.234 1.534 1.552 1.436 122.54 115.87 120.71 110.52 110.17 110.46 123.40 * * * 40 VAL 40 1.304 1.215 1.526 1.588 1.458 125.15 118.84 119.12 110.00 106.61 109.54 122.02 +* +* +* * +* * +* 41 ASP 41 1.303 1.236 1.501 1.538 1.452 120.14 115.11 121.43 110.39 112.01 113.73 123.45 +* * +* +* Residue-by-residue listing for refined_1 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 1.299 1.231 1.489 1.526 1.435 122.89 116.30 120.47 108.22 108.87 111.50 123.22 ** +* * ** 43 LEU 43 1.286 1.229 1.499 1.547 1.428 121.12 115.19 121.00 110.24 110.39 112.88 123.81 *** * +* * *** 44 ASP 44 1.288 1.239 1.509 1.540 1.444 122.67 116.10 120.22 109.11 108.53 109.61 123.68 +** +** 45 TYR 45 1.316 1.230 1.540 1.542 1.461 123.88 115.82 121.39 111.43 110.63 109.64 122.79 * * 46 SER 46 1.322 1.229 1.554 1.543 1.448 123.19 116.91 120.88 110.64 111.20 108.67 122.20 * * * 47 GLY 47 1.326 1.242 1.510 - 1.452 120.79 115.39 121.47 - 111.11 - 123.14 48 ARG 48 1.313 1.236 1.496 1.514 1.435 122.12 116.07 120.33 111.97 111.01 111.32 123.60 * * * * 49 SER 49 1.301 1.240 1.533 1.531 1.441 121.42 115.02 121.38 112.49 113.44 109.38 123.58 +* * +* 50 TRP 50 1.316 1.228 1.507 1.548 1.469 123.32 116.49 120.39 108.71 110.50 111.75 123.11 51 THR 51 1.303 1.235 1.529 1.538 1.437 121.32 115.78 121.23 110.26 109.76 111.22 122.99 +* * +* 52 VAL 52 1.294 1.225 1.516 1.551 1.434 123.03 116.80 120.79 109.77 110.38 111.09 122.37 +** * +** 53 ARG 53 1.297 1.234 1.518 1.528 1.436 120.61 115.73 120.97 112.57 110.18 110.08 123.29 ** * * ** 54 MET 54 1.309 1.211 1.494 1.533 1.457 122.93 116.76 120.26 108.23 110.93 109.92 122.98 * * * * 55 LYS 55 1.307 1.236 1.515 1.548 1.449 120.81 117.48 120.09 106.66 110.37 112.97 122.42 +* +* * +* 56 LYS 56 1.321 1.233 1.492 1.519 1.422 119.62 116.45 120.40 107.45 105.10 114.44 123.15 +* +* * * ** ** ** 57 ARG 57 1.267 1.235 1.494 1.538 1.436 121.26 115.05 121.21 112.18 110.34 110.49 123.72 **** * * * **** 58 GLY 58 1.294 1.237 1.486 - 1.413 121.10 116.55 120.51 - 110.22 - 122.92 +** +* ** +** 59 GLU 59 1.290 1.230 1.521 1.551 1.437 120.80 115.60 121.49 108.92 109.27 111.57 122.85 +** * * +** 60 LYS 60 1.308 1.239 1.532 1.541 1.435 121.83 116.77 120.45 112.17 109.97 107.54 122.74 +* * * +* +* 61 VAL 61 1.318 1.238 1.505 1.553 1.444 122.07 116.35 120.87 108.61 108.93 111.94 122.77 62 PHE 62 1.290 1.249 1.495 1.537 1.417 120.74 116.03 120.92 110.38 108.78 111.36 123.03 +** * ** +** 63 LEU 63 1.293 1.224 1.501 1.504 1.414 120.32 116.33 120.49 109.24 105.35 111.46 123.18 +** * * ** ** +** 64 THR 64 1.273 1.241 1.550 1.551 1.431 121.69 115.52 120.97 111.92 112.12 108.90 123.50 **** * * * +* **** 65 VAL 65 1.318 1.247 1.523 1.550 1.463 124.44 114.67 121.76 110.38 112.47 112.45 123.52 +* +* 66 GLY 66 1.306 1.232 1.481 - 1.416 122.38 114.09 121.93 - 108.11 - 123.97 +* +* ** * * +* ** 67 TRP 67 1.326 1.235 1.505 1.535 1.441 123.15 114.89 121.69 110.66 108.78 109.33 123.35 68 GLU 68 1.314 1.221 1.534 1.556 1.426 120.89 116.54 120.87 117.54 114.18 115.58 122.60 * * +* +*** * +** +*** 69 ASN 69 1.325 1.214 1.512 1.546 1.472 122.09 115.71 121.15 108.71 109.58 112.56 123.09 * * 70 PHE 70 1.312 1.224 1.510 1.539 1.444 123.06 116.84 120.12 110.78 111.29 111.08 123.03 * * 71 VAL 71 1.332 1.227 1.516 1.563 1.458 120.88 115.20 121.27 110.56 109.50 112.60 123.52 Residue-by-residue listing for refined_1 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 1.317 1.233 1.516 1.534 1.444 121.43 116.78 120.23 110.56 111.74 112.41 122.98 * * 73 ASP 73 1.332 1.225 1.513 1.533 1.472 120.74 116.77 120.70 109.71 112.45 111.29 122.50 74 ASN 74 1.300 1.220 1.523 1.541 1.449 120.56 115.14 120.86 110.57 109.07 109.97 123.88 ** ** 75 ASN 75 1.342 1.221 1.534 1.548 1.488 124.73 116.20 121.38 111.48 110.99 112.42 122.38 +* +* * +* 76 LEU 76 1.312 1.236 1.516 1.528 1.449 122.07 115.68 121.07 110.34 111.69 110.12 123.24 * * 77 GLU 77 1.310 1.241 1.515 1.515 1.458 122.63 115.24 120.79 108.08 110.70 110.74 123.98 * * * 78 ASP 78 1.313 1.234 1.515 1.544 1.471 123.62 115.55 121.20 109.05 111.67 111.90 123.19 * * * 79 GLY 79 1.309 1.235 1.504 - 1.442 120.95 116.24 120.57 - 112.96 - 123.18 * * 80 LYS 80 1.306 1.234 1.519 1.533 1.448 121.97 116.95 120.33 112.63 110.64 109.79 122.71 +* * +* 81 TYR 81 1.316 1.242 1.476 1.531 1.435 121.10 114.94 121.05 109.46 111.07 111.98 124.01 ** * ** 82 LEU 82 1.290 1.245 1.508 1.562 1.410 121.93 115.23 121.26 112.84 109.45 113.37 123.45 +** +* +** * +* +** 83 GLN 83 1.292 1.230 1.503 1.533 1.425 122.35 115.60 120.72 111.04 109.49 110.19 123.67 +** * +* +** 84 PHE 84 1.297 1.235 1.498 1.533 1.424 122.80 116.65 120.52 108.49 108.75 110.43 122.79 ** * +* ** 85 ILE 85 1.286 1.242 1.502 1.545 1.421 120.17 115.64 121.02 112.39 109.91 114.36 123.29 *** * +* * +* *** 86 TYR 86 1.304 1.222 1.514 1.536 1.436 121.04 115.99 120.66 111.91 109.17 109.30 123.31 +* * +* 87 ASP 87 1.317 1.227 1.531 1.551 1.475 122.54 115.74 120.78 110.44 111.78 108.24 123.37 * * * 88 ARG 88 1.331 1.235 1.513 1.554 1.475 123.37 114.55 121.60 110.58 108.31 115.08 123.78 * * +** +** 89 ASP 89 1.301 1.223 1.510 1.567 1.429 124.77 118.15 119.32 110.90 104.24 109.23 122.50 ** +* +* +* ** ** 90 ARG 90 1.275 1.233 1.533 1.540 1.439 122.07 116.00 121.22 110.61 108.52 109.73 122.77 +*** +*** 91 THR 91 1.322 1.244 1.529 1.552 1.429 122.25 115.45 120.99 109.85 111.84 111.18 123.49 +* +* 92 PHE 92 1.313 1.237 1.510 1.545 1.452 123.32 117.09 120.18 108.38 107.70 112.38 122.72 * * * * 93 TYR 93 1.297 1.239 1.515 1.509 1.445 121.04 116.32 120.32 110.02 107.39 109.39 123.36 ** * * ** 94 VAL 94 1.297 1.231 1.531 1.557 1.452 122.19 116.59 120.60 108.75 110.44 110.96 122.81 ** ** 95 ILE 95 1.315 1.224 1.532 1.559 1.457 122.06 117.11 120.06 107.88 109.74 110.96 122.82 * * 96 ILE 96 1.315 1.232 1.520 1.588 1.467 122.03 117.00 120.08 108.68 107.26 113.55 122.92 +* * * +* 97 TYR 97 1.309 1.250 1.522 1.526 1.455 121.29 115.58 121.16 110.88 111.59 110.75 123.26 * * 98 GLY 98 1.313 1.235 1.504 - 1.433 121.50 117.01 120.23 - 109.67 - 122.76 * * * 99 HIS 99 1.301 1.228 1.515 1.564 1.438 121.16 114.84 122.11 113.14 109.92 113.99 122.94 +* +* * +* ** ** Residue-by-residue listing for refined_1 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 1.302 1.224 1.508 1.532 1.443 121.74 115.50 121.41 111.33 108.93 110.17 123.08 +* +* 101 MET 101 1.309 1.230 1.513 1.555 1.431 121.75 114.56 121.00 112.59 106.59 111.24 124.05 * * * * +* +* 102 CYS 102 1.328 - 1.523 1.550 1.457 124.59 - - 110.39 108.11 112.05 - +* * +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * ** +* +** +* +* +*** ** +** * **** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_1 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 1.267 1.342 1.308 .014 **** * C-N (Pro) 1.341 .016 5 1.331 1.360 1.344 .012 * C-O C-O 1.231 .020 101 1.211 1.256 1.233 .008 * * CA-C CH1E-C (except Gly) 1.525 .021 95 1.476 1.554 1.519 .014 ** * CH2G*-C (Gly) 1.516 .018 7 1.481 1.512 1.500 .011 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.518 1.527 1.522 .005 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.538 1.588 1.558 .015 +* CH1E-CH2E (the rest) 1.530 .020 75 1.504 1.570 1.539 .013 * +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.410 1.488 1.445 .016 +** +* NH1-CH2G* (Gly) 1.451 .016 7 1.413 1.452 1.432 .013 ** * N-CH1E (Pro) 1.466 .015 5 1.444 1.482 1.456 .014 * * ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_1 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 89 113.85 118.84 116.19 .99 * * CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.09 117.01 115.81 .99 * CH1E-C-N (Pro) 116.9 1.5 5 114.24 117.74 115.45 1.23 +* O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.77 124.74 123.01 .59 * * O-C-N (Pro) 122.0 1.4 5 122.76 124.10 123.33 .47 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.17 125.15 122.05 1.34 +* +* C-NH1-CH2G* (Gly) 120.6 1.7 7 120.09 122.38 121.17 .65 * C-N-CH1E (Pro) 122.6 5.0 5 121.19 124.69 122.81 1.12 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 119.12 122.22 120.81 .62 CH2G*-C-O (Gly) 120.8 2.1 7 120.23 121.93 120.83 .58 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 109.77 110.90 110.34 .56 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 107.88 112.39 110.28 1.25 * CH2E-CH1E-C (the rest) 110.1 1.9 75 106.66 117.54 110.59 1.65 +* +*** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.24 114.18 109.88 1.88 ** * NH1-CH2G*-C (Gly) 112.5 2.9 7 108.11 112.96 111.00 1.65 +* N-CH1E-C (Pro) 111.8 2.5 5 106.84 115.94 111.79 2.95 +* +* N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 108.93 110.93 109.93 1.00 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.90 114.36 111.43 1.31 +* +* N-CH1E-CH2E (Pro) 103.0 1.1 5 102.69 104.37 103.75 .62 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 106.89 115.58 110.87 1.67 ** +** ------------------------------------------------------------------------------------------------------------- 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_1 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] 76 86.4% Residues in additional allowed regions [a,b,l,p] 11 12.5% Residues in generously allowed regions [~a,~b,~l,~p] 1 1.1% Residues in disallowed regions [XX] 0 .0% ---- ------ Number of non-glycine and non-proline residues 88 100.0% Number of end-residues (excl. Gly and Pro) 2 Number of glycine residues 7 Number of proline residues 5 ---- Total number of residues 102 Based on the analysis of 118 structures of resolution of at least 2.0 Angstroms and R-factor no greater than 20%, a good quality model would be expected to have over 90% in the most favoured regions [E,H,L]. S T E R E O C H E M I S T R Y O F M A I N - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. %-tage residues in A, B, L 88 86.4 83.8 10.0 .3 Inside b. Omega angle st dev 101 4.3 6.0 3.0 -.6 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 2.1 3.1 1.6 -.6 Inside e. H-bond energy st dev 57 .9 .8 .2 .5 Inside f. Overall G-factor 102 -.1 -.4 .3 1.0 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 16 9.2 18.1 6.5 -1.4 BETTER b. Chi-1 trans st dev 38 6.1 19.0 5.3 -2.4 BETTER c. Chi-1 gauche plus st dev 34 5.3 17.5 4.9 -2.5 BETTER d. Chi-1 pooled st dev 88 7.5 18.2 4.8 -2.2 BETTER e. Chi-2 trans st dev 24 7.3 20.4 5.0 -2.6 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% 86.4 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 7.1 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .91 3 Residue-by-residue listing for refined_1 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.42 Chi1-chi2 distribution -.30 Chi1 only -.06 Chi3 & chi4 .54 Omega -.27 ------ -.21 ===== Main-chain covalent forces:- Main-chain bond lengths -.11 Main-chain bond angles .35 ------ .16 ===== OVERALL AVERAGE -.08 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.