Residue-by-residue listing for refined_13 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 - - 180.7 - 177.5 - - - - - - 179.9 - 34.0 - 2 ALA 2 B - - - - - - - - - - 181.2 - 33.5 - 3 ASP 3 B - 186.7 - - - - - - - - 185.6 -.9 34.6 - * * 4 THR 4 A - - -48.6 - - - - - - - 184.1 - 35.7 - * * 5 GLY 5 - - - - - - - - - - - 179.4 - - - 6 GLU 6 B 58.0 - - 170.6 - - - - - - 172.1 - 32.2 - * * 7 VAL 7 E B - - -63.0 - - - - - - - 185.1 -.9 32.9 - +* +* 8 GLN 8 E B - - -64.1 - - - - - - - 173.4 - 34.9 - * * 9 PHE 9 E B - 187.3 - - - - - - - - 184.8 -1.6 34.7 - 10 MET 10 E B - 181.3 - 184.9 - - - - - - 177.1 - 35.1 - 11 LYS 11 E B - 176.4 - - - - - - - - 171.1 -2.1 36.0 - +* +* 12 PRO 12 E - - - - - -76.1 - - - - - 180.8 - 39.4 - +* +* 13 PHE 13 e B 54.6 - - - - - - - - - 183.4 -1.3 28.7 - * * 14 ILE 14 h B - - -57.8 176.4 - - - - - - 185.7 -.7 36.4 - +* +* 15 SER 15 H A - 185.1 - - - -61.2 -24.6 - - - 177.1 - 31.8 - * * 16 GLU 16 H A - - -58.6 178.4 - -60.0 -34.8 - - - 183.8 - 36.4 - 17 LYS 17 H a - - -63.6 - - -103.0 -40.8 - - - 183.4 -1.8 33.0 - *** *** Residue-by-residue listing for refined_13 Page 2 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 18 SER 18 H A - 184.7 - - - -60.0 -23.1 - - - 178.6 -3.5 33.0 - * ** ** 19 SER 19 h A - - -59.4 - - - - - - - 182.4 -1.6 33.0 - 20 LYS 20 T a 58.2 - - 177.3 - - - - - - 185.6 -2.6 32.9 - 21 SER 21 t B 55.8 - - - - - - - - - 179.4 -3.1 35.6 - * * 22 LEU 22 E B - 197.0 - 184.8 - - - - - - 174.8 -2.6 36.7 - 23 GLU 23 E B 51.5 - - 171.1 - - - - - - 184.1 -.5 32.4 - ** ** 24 ILE 24 E B - - -64.0 - - - - - - - 179.4 -2.4 33.8 - 25 PRO 25 h - - - - - -63.0 - - - - - 180.4 - 38.7 - * * 26 LEU 26 H A - - -61.7 179.6 - -63.0 -24.5 - - - 175.6 - 32.5 - * * 27 GLY 27 H - - - - - - -61.6 -29.1 - - - 175.9 - - - 28 PHE 28 H A - - -66.4 - - -89.3 -27.7 - - - 178.4 -1.7 32.7 - ** * ** 29 ASN 29 H A - 180.7 - - - -58.9 -39.1 - - - 178.4 -1.4 34.3 - 30 GLU 30 h A - - -54.2 179.4 - - - - - - 185.7 -2.0 35.2 - 31 TYR 31 T A - 178.4 - - - - - - - - 177.5 -.6 35.3 - +* +* 32 PHE 32 t B - - -66.5 - - - - - - - 176.6 -2.0 33.3 - 33 PRO 33 - - - - - -63.2 - - - - - 179.8 - 38.7 - * * 34 ALA 34 S A - - - - - - - - - - 176.8 - 32.1 - 35 PRO 35 S - - - - - -61.4 - - - - - 182.4 - 38.2 - * * 36 PHE 36 B - - -64.4 - - - - - - - 172.9 - 35.8 - * * 37 PRO 37 - - - - - -82.7 - - - - - 182.8 - 38.8 - +* * +* 38 ILE 38 e a - - -66.8 - - - - - - - 185.5 - 30.3 - * * 39 THR 39 E B - - -46.9 - - - - - - - 174.6 - 36.5 - * * 40 VAL 40 E B - - -65.2 - - - - - - - 184.7 -2.0 31.4 - 41 ASP 41 E B - - -60.2 - - - - - - - 176.1 -3.0 35.5 - * * 42 LEU 42 E B - - -62.6 184.5 - - - - - - 178.4 -1.9 33.2 - 43 LEU 43 E B - - -67.2 - - - - - - - 179.1 -3.4 34.9 - +* +* 44 ASP 44 E B - 170.3 - - - - - - - - 182.7 -1.3 34.2 - * * 45 TYR 45 e A 60.0 - - - - - - - - - 179.8 -1.0 33.1 - * * 46 SER 46 T A - 183.4 - - - - - - - - 172.6 - 31.4 - * * 47 GLY 47 t - - - - - - - - - - - 182.5 -2.1 - - 48 ARG 48 e B - - -71.0 - - - - - - - 182.5 - 28.2 - +* +* 49 SER 49 E B - - -51.9 - - - - - - - 175.7 - 35.7 - 50 TRP 50 E B - - -59.2 - - - - - - - 178.4 -1.4 36.8 - 51 THR 51 E B - - -54.6 - - - - - - - 188.4 - 35.5 - * * 52 VAL 52 E B - - -61.1 - - - - - - - 182.4 -2.0 32.6 - 53 ARG 53 E B - 184.7 - 181.7 - - - - - - 179.8 -2.9 36.3 - * * Residue-by-residue listing for refined_13 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 ----------------------------------------------------------------------------------------------------------------------------------- 54 MET 54 E B - - -59.2 184.1 - - - - - - 176.0 -2.3 34.4 - 55 LYS 55 E B - - -69.1 180.4 - - - - - - 177.2 -2.5 34.3 - 56 LYS 56 E B - - -60.6 - - - - - - - 178.5 - 36.2 - 57 ARG 57 E b - - -66.5 179.9 - - - - - - 177.4 -3.0 33.1 - * * 58 GLY 58 T - - - - - - - - - - - 178.9 - - - 59 GLU 59 T A - - -55.6 178.9 - - - - - - 190.4 -.8 37.3 - +* +* +* 60 LYS 60 E B - - -60.9 - - - - - - - 173.1 -1.8 36.2 - * * 61 VAL 61 E B - 184.8 - - - - - - - - 178.3 -.8 35.3 - +* +* 62 PHE 62 E B - - -61.2 - - - - - - - 179.4 -2.9 32.8 - * * 63 LEU 63 E B - 187.7 - 167.3 - - - - - - 187.8 -2.5 34.4 - * * 64 THR 64 e a 53.7 - - - - - - - - - 182.7 -1.5 33.8 - 65 VAL 65 T B - 183.0 - - - - - - - - 182.2 - 33.7 - 66 GLY 66 h - - - - - - - - - - - 175.4 - - - 67 TRP 67 H A - 173.9 - - - -63.7 -31.6 - - - 182.7 -.7 35.1 - +* +* 68 GLU 68 H A - 193.6 - 177.6 - -69.2 -26.2 - - - 175.2 -1.0 32.7 - * * * 69 ASN 69 H A - - -59.9 - - -75.8 -37.3 - - - 184.1 -.5 35.7 - +* +* 70 PHE 70 H A - 184.8 - - - -73.3 -41.2 - - - 178.8 -1.8 34.7 - 71 VAL 71 H A 68.6 - - - - -67.3 -42.2 - - - 178.2 -3.4 33.0 - +* +* 72 LYS 72 H A 66.8 - - - - -70.9 -31.9 - - - 183.5 -1.4 29.2 - * * 73 ASP 73 H A - 192.2 - - - -77.7 -41.7 - - - 181.8 -1.9 33.8 - * * 74 ASN 74 H A - - -73.1 - - -106.6 11.9 - - - 181.4 -2.9 32.6 - *** *4.5* * *4.5* 75 ASN 75 h XX - 187.5 - - - - - - - - 174.6 -.7 31.8 - **** +* **** 76 LEU 76 l - - -60.7 184.2 - - - - - - 183.5 -2.6 28.6 - +* +* 77 GLU 77 t B - 181.3 - 176.4 - - - - - - 186.2 - 34.1 - * * 78 ASP 78 T B - 177.4 - - - - - - - - 180.6 - 33.9 - 79 GLY 79 T - - - - - - - - - - - 180.4 -.5 - - ** ** 80 LYS 80 e B - - -66.9 - - - - - - - 183.9 -1.1 32.6 - * * 81 TYR 81 E B - - -53.3 - - - - - - - 175.3 -.6 36.5 - +* +* 82 LEU 82 E B 71.7 - - 173.8 - - - - - - 181.1 -2.2 30.6 - 83 GLN 83 E B - 184.8 - - - - - - - - 182.3 -3.0 36.9 - * * 84 PHE 84 E B - - -59.1 - - - - - - - 174.1 -3.5 36.5 - * +* +* 85 ILE 85 E B - - -52.2 - - - - - - - 193.6 -2.0 34.5 - ** ** 86 TYR 86 E B - 188.8 - - - - - - - - 184.9 -3.2 34.9 - * * Residue-by-residue listing for refined_13 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 ----------------------------------------------------------------------------------------------------------------------------------- 87 ASP 87 S l - 181.4 - - - - - - - - 170.3 - 28.9 - +* * +* 88 ARG 88 B - - -72.6 - - - - - - - 196.8 - 33.6 - +** +** 89 ASP 89 a - 201.8 - - - - - - - - 181.3 -.7 34.1 - * +* +* 90 ARG 90 e A - 180.4 - 174.4 - - - - - - 178.3 - 33.7 - 91 THR 91 E B - - -53.4 - - - - - - - 178.7 - 36.9 - 92 PHE 92 E B - - -65.8 - - - - - - - 177.5 -3.0 33.6 - * * 93 TYR 93 E B - 188.0 - - - - - - - - 185.7 -.6 34.3 - +* +* 94 VAL 94 E B - 181.1 - - - - - - - - 173.8 -3.4 34.3 - * +* +* 95 ILE 95 E B - - -62.5 - - - - - - - 178.5 -2.8 34.4 - 96 ILE 96 E B - - -58.2 - - - - - - - 175.2 -.5 36.0 - ** ** 97 TYR 97 E B - - -65.5 - - - - - - - 182.9 -2.9 34.5 - * * 98 GLY 98 T - - - - - - - - - - - 175.6 -.8 - - +* +* 99 HIS 99 t B - - -67.4 - - - - - - - 179.6 -.8 33.6 - +* +* 100 ASN 100 B - 188.5 - - - - - - - - 177.1 - 35.3 - 101 MET 101 B - 183.3 - 182.2 - - - - - - 179.5 - 33.9 - 102 CYS 102 - - 183.0 - - - - - - - - - -.5 34.5 - ** ** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * * +* *** *4.5* +** ** +* *4.5* ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 59.9 184.4 -61.4 178.5 -69.3 -72.6 -30.3 - - - 180.1 -1.8 34.2 Standard deviations: 6.8 6.2 6.0 4.8 9.6 15.0 13.1 - - - 4.6 1.0 2.2 Numbers of values: 10 33 45 23 5 16 16 0 0 0 101 66 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_13 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 - 1.226 1.513 1.545 1.459 - 116.28 120.88 110.91 109.57 110.63 122.77 2 ALA 2 1.313 1.244 1.513 1.520 1.446 121.28 115.73 121.12 111.12 110.03 110.84 123.13 * * 3 ASP 3 1.300 1.239 1.514 1.536 1.444 122.12 116.82 120.25 110.90 108.13 110.16 122.92 ** * ** 4 THR 4 1.302 1.238 1.543 1.548 1.451 122.32 116.40 121.11 109.33 111.14 109.19 122.47 +* * +* 5 GLY 5 1.312 1.245 1.491 - 1.423 120.54 117.45 120.20 - 109.57 - 122.34 * * +* * +* 6 GLU 6 1.292 1.242 1.522 1.531 1.423 119.86 115.38 122.01 110.97 111.35 112.49 122.53 +** +* * * +** 7 VAL 7 1.286 1.241 1.514 1.572 1.425 121.21 117.52 119.82 112.06 106.34 112.61 122.63 *** * +* * +* *** 8 GLN 8 1.304 1.235 1.506 1.548 1.422 121.26 115.11 121.27 107.70 111.72 112.18 123.62 +* +* * +* 9 PHE 9 1.301 1.231 1.514 1.537 1.433 123.25 117.61 119.84 111.06 105.92 110.50 122.55 ** * +* ** 10 MET 10 1.295 1.227 1.503 1.541 1.447 121.00 115.82 120.94 109.34 110.57 110.43 123.24 ** * ** 11 LYS 11 1.296 1.232 1.525 1.545 1.429 122.46 118.64 119.94 110.20 108.60 108.88 121.29 ** +* * * ** Residue-by-residue listing for refined_13 Page 6 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 12 PRO 12 1.333 1.245 1.517 1.543 1.449 121.36 117.41 120.26 109.91 108.70 103.80 122.33 * * * 13 PHE 13 1.304 1.230 1.502 1.545 1.426 119.42 113.84 122.22 114.04 112.20 113.82 123.93 +* * +* * * ** +* ** 14 ILE 14 1.297 1.230 1.508 1.548 1.422 123.43 117.19 119.61 110.26 107.54 108.67 123.19 ** +* * +* ** 15 SER 15 1.315 1.223 1.528 1.545 1.466 122.55 116.85 120.31 112.15 112.21 111.39 122.76 * * 16 GLU 16 1.321 1.228 1.525 1.519 1.458 121.83 115.82 121.43 106.84 109.24 110.82 122.72 +* +* 17 LYS 17 1.324 1.218 1.484 1.549 1.442 120.39 115.77 120.32 109.31 110.29 113.74 123.82 +* +* +* 18 SER 18 1.312 1.205 1.533 1.544 1.436 122.95 117.32 120.43 112.35 111.14 110.09 122.13 * * * * * 19 SER 19 1.324 1.242 1.548 1.526 1.453 120.21 117.33 120.71 110.89 111.89 110.87 121.96 * * 20 LYS 20 1.329 1.234 1.537 1.535 1.444 120.35 117.47 119.94 110.87 113.73 110.59 122.58 21 SER 21 1.324 1.232 1.523 1.526 1.451 121.15 116.19 120.67 109.71 111.73 108.73 123.09 * * 22 LEU 22 1.305 1.246 1.529 1.558 1.443 122.03 116.95 120.17 109.39 106.69 108.96 122.84 +* * +* +* 23 GLU 23 1.314 1.238 1.536 1.552 1.439 120.40 115.58 121.41 112.36 109.39 111.58 123.01 * * * * 24 ILE 24 1.314 1.241 1.527 1.557 1.447 122.82 116.65 120.64 110.53 111.05 110.96 122.68 * * 25 PRO 25 1.347 1.248 1.532 1.533 1.464 123.23 115.54 121.31 109.85 113.24 103.76 123.12 26 LEU 26 1.324 1.234 1.531 1.530 1.459 122.98 116.61 120.40 111.33 112.18 111.15 122.98 27 GLY 27 1.328 1.234 1.519 - 1.454 121.30 115.69 121.32 - 111.37 - 122.98 28 PHE 28 1.324 1.214 1.521 1.521 1.438 121.84 116.57 120.72 111.09 110.56 111.84 122.70 * * 29 ASN 29 1.326 1.229 1.534 1.548 1.479 122.22 115.89 121.30 110.17 110.21 110.57 122.80 * * 30 GLU 30 1.322 1.232 1.529 1.520 1.466 122.31 115.10 121.49 109.05 110.64 110.04 123.41 31 TYR 31 1.294 1.233 1.529 1.520 1.443 123.17 116.62 120.81 111.16 111.70 107.58 122.57 ** +* ** 32 PHE 32 1.310 1.243 1.518 1.546 1.446 121.14 118.24 119.98 110.50 110.28 111.84 121.75 * * * 33 PRO 33 1.348 1.249 1.530 1.539 1.458 122.07 116.08 120.64 110.13 111.04 103.92 123.28 34 ALA 34 1.314 1.235 1.547 1.514 1.461 122.41 119.90 119.01 111.06 112.82 111.51 121.09 * * +* * * +* 35 PRO 35 1.385 1.244 1.547 1.541 1.474 122.17 116.26 121.60 110.38 112.98 103.94 122.14 +** * +** 36 PHE 36 1.306 1.218 1.518 1.520 1.421 122.17 118.36 120.08 109.00 111.33 109.35 121.53 +* +* * +* 37 PRO 37 1.333 1.237 1.516 1.543 1.445 121.71 117.76 120.05 110.37 107.69 104.31 122.17 * +* * +* 38 ILE 38 1.296 1.227 1.519 1.586 1.438 119.16 117.47 119.97 111.58 111.80 114.65 122.52 ** +* * * * +* ** 39 THR 39 1.309 1.227 1.539 1.540 1.433 120.10 115.33 120.84 108.44 110.94 109.00 123.83 * * * * 40 VAL 40 1.309 1.249 1.538 1.586 1.470 125.22 117.58 119.88 110.84 108.40 115.05 122.53 * +* +* * ** ** 41 ASP 41 1.319 1.236 1.513 1.551 1.471 121.19 116.66 120.43 107.34 110.81 111.56 122.91 * * * Residue-by-residue listing for refined_13 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 1.324 1.239 1.515 1.541 1.454 121.13 115.26 121.15 109.26 110.27 113.10 123.59 +* +* 43 LEU 43 1.300 1.216 1.516 1.559 1.439 123.39 116.10 120.59 109.27 108.94 111.46 123.30 ** * * ** 44 ASP 44 1.284 1.246 1.514 1.543 1.453 123.61 116.04 120.64 111.11 109.55 110.17 123.32 *** * *** 45 TYR 45 1.312 1.233 1.534 1.538 1.457 123.29 118.02 119.84 110.30 113.57 110.90 122.14 * * 46 SER 46 1.329 1.236 1.532 1.538 1.439 120.26 116.81 120.52 112.49 111.43 111.93 122.66 * * 47 GLY 47 1.327 1.227 1.512 - 1.448 120.00 118.43 119.64 - 115.63 - 121.94 * * 48 ARG 48 1.322 1.233 1.492 1.536 1.461 118.91 114.58 121.56 111.40 113.86 115.98 123.82 +* +* *** *** 49 SER 49 1.304 1.244 1.530 1.510 1.436 122.36 115.14 121.22 109.55 111.37 108.60 123.58 +* * * * +* 50 TRP 50 1.304 1.241 1.515 1.517 1.412 124.81 116.24 120.52 110.02 108.83 107.51 123.23 +* ** +* +* ** 51 THR 51 1.295 1.241 1.532 1.538 1.428 122.05 116.66 120.58 110.95 107.30 108.98 122.75 ** +* * * ** 52 VAL 52 1.316 1.232 1.520 1.544 1.445 120.69 114.93 121.29 110.33 113.51 111.74 123.78 53 ARG 53 1.315 1.243 1.525 1.527 1.446 123.74 116.85 120.37 109.53 109.25 108.46 122.78 * * * 54 MET 54 1.314 1.224 1.513 1.523 1.464 121.07 116.15 120.66 108.22 111.30 111.87 123.19 * * 55 LYS 55 1.316 1.227 1.519 1.526 1.457 123.03 116.05 120.89 108.85 111.29 111.42 123.06 56 LYS 56 1.317 1.232 1.506 1.527 1.444 122.46 116.18 120.34 107.31 108.07 111.29 123.48 * * * 57 ARG 57 1.284 1.240 1.524 1.532 1.459 122.85 115.70 121.04 109.92 111.61 112.05 123.25 *** *** 58 GLY 58 1.318 1.230 1.503 - 1.439 121.38 116.11 120.78 - 112.10 - 123.11 59 GLU 59 1.304 1.223 1.503 1.523 1.451 121.98 115.63 121.40 106.39 108.75 110.21 122.97 +* * +* +* 60 LYS 60 1.298 1.239 1.487 1.528 1.418 121.24 113.94 122.09 108.81 112.26 108.97 123.95 ** +* ** * ** 61 VAL 61 1.279 1.223 1.509 1.561 1.401 122.61 117.64 120.32 109.86 104.71 111.65 121.86 +*** *** ** +*** 62 PHE 62 1.273 1.227 1.489 1.531 1.431 119.57 115.35 120.96 111.19 109.95 112.00 123.68 +*** +* * * +*** 63 LEU 63 1.288 1.234 1.523 1.552 1.423 122.19 116.10 120.60 114.32 106.59 107.77 123.24 +** * +* ** +* +* +** 64 THR 64 1.315 1.240 1.537 1.556 1.448 122.13 115.79 121.27 110.42 113.45 110.15 122.93 65 VAL 65 1.312 1.234 1.516 1.559 1.449 122.49 116.21 120.66 110.67 109.65 111.42 123.09 * * 66 GLY 66 1.305 1.227 1.493 - 1.426 120.92 115.65 121.05 - 110.69 - 123.29 +* * +* +* 67 TRP 67 1.327 1.212 1.488 1.535 1.446 121.98 115.10 121.45 109.04 108.30 111.31 123.39 +* * +* 68 GLU 68 1.304 1.221 1.553 1.517 1.428 121.06 115.89 121.54 113.21 109.47 109.88 122.53 +* * +* +* +* 69 ASN 69 1.330 1.215 1.509 1.542 1.469 122.63 114.64 121.63 107.81 108.73 111.29 123.71 * * 70 PHE 70 1.297 1.238 1.532 1.550 1.441 124.51 116.23 120.63 112.88 109.94 107.59 123.10 ** * +* * +* ** Residue-by-residue listing for refined_13 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 1.331 1.211 1.509 1.572 1.453 122.15 116.93 120.90 110.17 110.02 112.98 122.17 * * * 72 LYS 72 1.309 1.237 1.520 1.572 1.439 119.22 116.78 120.44 113.81 111.39 113.89 122.77 * ** * +* +* ** 73 ASP 73 1.340 1.229 1.538 1.521 1.470 119.68 117.28 120.32 109.77 113.00 110.40 122.36 * * 74 ASN 74 1.327 1.230 1.502 1.541 1.474 121.52 116.30 120.09 110.31 112.60 112.00 123.61 * * 75 ASN 75 1.331 1.227 1.522 1.527 1.496 124.91 115.21 120.87 111.01 111.02 112.63 123.92 ** +* * ** 76 LEU 76 1.308 1.247 1.521 1.520 1.470 123.79 116.09 121.24 112.36 115.01 113.72 122.60 +* * * * +* +* 77 GLU 77 1.295 1.237 1.523 1.531 1.431 120.70 114.29 121.29 111.84 110.11 109.39 124.41 ** * ** 78 ASP 78 1.315 1.242 1.518 1.535 1.474 124.67 115.63 121.19 110.05 112.93 110.33 123.17 * +* +* 79 GLY 79 1.312 1.238 1.496 - 1.434 121.31 115.10 121.01 - 110.73 - 123.89 * * * * 80 LYS 80 1.310 1.239 1.523 1.550 1.441 122.86 116.69 120.64 111.34 110.17 112.15 122.67 * * * 81 TYR 81 1.315 1.245 1.505 1.541 1.449 121.58 117.56 119.72 107.92 108.05 110.31 122.71 * * * 82 LEU 82 1.310 1.242 1.508 1.563 1.433 119.14 115.26 120.93 111.67 109.80 114.93 123.81 * +* * * +** +** 83 GLN 83 1.292 1.240 1.514 1.533 1.430 123.39 116.00 120.53 109.24 106.62 108.66 123.46 +** * +* * +** 84 PHE 84 1.290 1.230 1.493 1.533 1.438 122.87 116.84 120.10 106.65 109.10 111.36 123.06 +** +* * +* +** 85 ILE 85 1.295 1.234 1.519 1.558 1.426 119.95 115.41 121.22 109.80 104.62 112.71 123.37 ** +* ** ** 86 TYR 86 1.293 1.233 1.530 1.554 1.436 123.32 115.70 120.32 112.99 109.83 107.35 123.76 +** * * +* +* +** 87 ASP 87 1.336 1.229 1.522 1.550 1.496 125.58 113.94 122.93 113.74 110.03 114.54 123.10 * ** ** * * +* ** ** 88 ARG 88 1.300 1.224 1.528 1.540 1.425 123.11 116.78 120.31 113.10 104.43 110.64 122.82 ** +* +* ** ** 89 ASP 89 1.315 1.214 1.502 1.486 1.476 121.65 116.18 121.00 108.80 115.53 109.99 122.77 * ** +* ** 90 ARG 90 1.302 1.234 1.502 1.548 1.439 121.47 114.17 122.34 112.74 107.93 109.94 123.48 +* * * * * +* 91 THR 91 1.300 1.193 1.526 1.541 1.430 121.59 118.61 119.37 108.67 108.24 109.01 122.01 ** +* * * * * ** 92 PHE 92 1.311 1.216 1.497 1.529 1.459 120.43 116.40 120.61 109.28 110.97 112.23 122.99 * * * * 93 TYR 93 1.300 1.237 1.520 1.534 1.437 121.51 116.94 120.07 111.83 107.14 109.91 122.95 ** * * ** 94 VAL 94 1.315 1.237 1.533 1.565 1.448 120.97 115.29 121.29 109.55 112.42 110.78 123.41 95 ILE 95 1.319 1.229 1.531 1.565 1.444 122.96 116.40 120.71 109.31 108.41 112.20 122.88 96 ILE 96 1.304 1.236 1.517 1.568 1.459 122.20 116.63 120.41 107.75 108.83 111.33 122.95 +* * +* 97 TYR 97 1.308 1.223 1.512 1.532 1.441 120.94 116.29 120.24 109.49 108.05 111.67 123.46 * * * 98 GLY 98 1.310 1.233 1.503 - 1.444 121.30 115.56 121.36 - 110.45 - 123.08 * * Residue-by-residue listing for refined_13 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 ----------------------------------------------------------------------------------------------------------------------------------- 99 HIS 99 1.314 1.224 1.497 1.537 1.451 122.45 116.87 119.98 109.35 108.67 113.07 123.15 * * +* +* 100 ASN 100 1.298 1.239 1.518 1.557 1.446 121.82 117.54 119.62 111.13 107.22 109.39 122.74 ** * * ** 101 MET 101 1.309 1.244 1.514 1.529 1.451 121.35 115.71 120.69 109.55 109.72 111.95 123.59 * * 102 CYS 102 1.298 - 1.526 1.542 1.428 122.98 - - 111.59 108.14 109.78 - ** +* * ** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: +*** +* +* ** *** ** +* * ** ** *** * +*** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_13 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 1.273 1.340 1.309 .013 +*** * C-N (Pro) 1.341 .016 5 1.333 1.385 1.349 .019 +** C-O C-O 1.231 .020 101 1.193 1.249 1.233 .010 +* CA-C CH1E-C (except Gly) 1.525 .021 95 1.484 1.553 1.519 .014 +* * CH2G*-C (Gly) 1.516 .018 7 1.491 1.519 1.502 .010 * CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.514 1.520 1.517 .003 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.538 1.586 1.559 .014 +* CH1E-CH2E (the rest) 1.530 .020 75 1.486 1.572 1.536 .013 ** ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.401 1.496 1.446 .017 *** ** NH1-CH2G* (Gly) 1.451 .016 7 1.423 1.454 1.438 .010 +* N-CH1E (Pro) 1.466 .015 5 1.445 1.474 1.458 .011 * ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_13 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 89 113.84 119.90 116.29 1.10 * +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 115.10 118.43 116.28 1.11 CH1E-C-N (Pro) 116.9 1.5 5 115.54 117.76 116.61 .84 O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 121.09 124.41 122.98 .60 * O-C-N (Pro) 122.0 1.4 5 122.14 123.28 122.61 .49 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.91 125.58 121.94 1.43 +* ** C-NH1-CH2G* (Gly) 120.6 1.7 7 120.00 121.38 120.96 .48 C-N-CH1E (Pro) 122.6 5.0 5 121.36 123.23 122.11 .63 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 119.01 122.93 120.71 .67 * * CH2G*-C-O (Gly) 120.8 2.1 7 119.64 121.36 120.77 .58 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 111.06 111.12 111.09 .03 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 107.75 112.06 110.03 1.05 * CH2E-CH1E-C (the rest) 110.1 1.9 75 106.39 114.32 110.40 1.76 +* ** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.43 115.53 110.05 2.23 ** +* NH1-CH2G*-C (Gly) 112.5 2.9 7 109.57 115.63 111.51 1.83 * * N-CH1E-C (Pro) 111.8 2.5 5 107.69 113.24 110.73 2.23 +* N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 110.84 111.51 111.17 .33 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.67 115.05 111.28 1.85 +* ** N-CH1E-CH2E (Pro) 103.0 1.1 5 103.76 104.31 103.95 .19 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.35 115.98 110.91 1.79 +* *** ------------------------------------------------------------------------------------------------------------- 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_13 Page 12 ---------------------------------------- R A M A C H A N D R A N P L O T S T A T I S T I C S Residues in most favoured regions [A,B,L] 79 89.8% Residues in additional allowed regions [a,b,l,p] 8 9.1% Residues in generously allowed regions [~a,~b,~l,~p] 0 .0% Residues in disallowed regions [XX] 1 1.1% ---- ------ Number of non-glycine and non-proline residues 88 100.0% Number of end-residues (excl. Gly and Pro) 2 Number of glycine residues 7 Number of proline residues 5 ---- Total number of residues 102 Based on the analysis of 118 structures of resolution of at least 2.0 Angstroms and R-factor no greater than 20%, a good quality model would be expected to have over 90% in the most favoured regions [E,H,L]. S T E R E O C H E M I S T R Y O F M A I N - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. %-tage residues in A, B, L 88 89.8 83.8 10.0 .6 Inside b. Omega angle st dev 101 4.6 6.0 3.0 -.5 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 2.2 3.1 1.6 -.6 Inside e. H-bond energy st dev 66 1.0 .8 .2 .7 Inside f. Overall G-factor 102 -.1 -.4 .3 .9 Inside S T E R E O C H E M I S T R Y O F S I D E - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. Chi-1 gauche minus st dev 10 6.8 18.1 6.5 -1.7 BETTER b. Chi-1 trans st dev 33 6.2 19.0 5.3 -2.4 BETTER c. Chi-1 gauche plus st dev 45 6.0 17.5 4.9 -2.4 BETTER d. Chi-1 pooled st dev 88 7.4 18.2 4.8 -2.2 BETTER e. Chi-2 trans st dev 23 4.8 20.4 5.0 -3.1 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 8.0 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .97 3 Residue-by-residue listing for refined_13 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.50 Chi1-chi2 distribution -.22 Chi1 only -.04 Chi3 & chi4 .30 Omega -.28 ------ -.25 ===== Main-chain covalent forces:- Main-chain bond lengths -.06 Main-chain bond angles .32 ------ .16 ===== OVERALL AVERAGE -.11 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.