Residue-by-residue listing for refined_18 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 - - - -66.3 - - - - - - - 181.6 - 33.0 - 2 ALA 2 B - - - - - - - - - - 180.1 - 34.3 - 3 ASP 3 S l - - -75.2 - - - - - - - 177.8 - 30.9 - 4 THR 4 S A - - -54.3 - - - - - - - 181.6 - 36.5 - 5 GLY 5 S - - - - - - - - - - - 173.6 - - - * * 6 GLU 6 l 58.1 - - 175.1 - - - - - - 174.6 -1.2 30.0 - * * * 7 VAL 7 E B - - -63.7 - - - - - - - 186.7 -2.8 32.0 - * * * 8 GLN 8 E B - 181.8 - 183.7 - - - - - - 177.3 - 36.6 - 9 PHE 9 E b - 184.3 - - - - - - - - 178.2 -1.9 34.6 - 10 MET 10 E B 62.5 - - 183.8 - - - - - - 181.6 - 33.3 - 11 LYS 11 E B 56.9 - - - - - - - - - 179.5 -1.8 31.5 - 12 PRO 12 E - - - - - -71.0 - - - - - 177.7 - 38.6 - * * 13 PHE 13 e B 58.1 - - - - - - - - - 185.0 -.8 32.6 - +* +* 14 ILE 14 h B - - -70.0 - - - - - - - 187.1 - 34.3 - * * 15 SER 15 H A - - -56.9 - - -52.3 -32.0 - - - 180.6 -.6 34.7 - * +* +* 16 GLU 16 H A - 185.5 - 183.3 - -60.7 -44.0 - - - 179.2 - 34.7 - 17 LYS 17 H A - - -74.5 - - -91.3 -40.0 - - - 186.0 -1.5 32.6 - ** * ** 18 SER 18 H A 60.0 - - - - -68.2 -8.8 - - - 173.7 -3.4 32.5 - +** * +* +** Residue-by-residue listing for refined_18 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 ----------------------------------------------------------------------------------------------------------------------------------- 19 SER 19 h A - - -64.7 - - - - - - - 180.5 -1.0 32.2 - * * 20 LYS 20 T a - 181.4 - - - - - - - - 186.4 -2.6 33.7 - * * 21 SER 21 t B 52.5 - - - - - - - - - 174.4 -3.0 37.1 - * * 22 LEU 22 E B - - -74.5 177.4 - - - - - - 174.8 -3.4 33.1 - +* +* 23 GLU 23 E B - 176.1 - 179.3 - - - - - - 175.6 -.8 34.5 - +* +* 24 ILE 24 E B - - -54.1 - - - - - - - 180.4 -1.6 35.5 - 25 PRO 25 h - - - - - -51.4 - - - - - 180.2 - 38.4 - * * * 26 LEU 26 H A - 186.5 - 170.2 - -58.0 -47.3 - - - 180.4 - 34.5 - 27 GLY 27 H - - - - - - -65.1 -25.3 - - - 182.2 - - - * * 28 PHE 28 H A - 180.9 - - - -81.6 -42.8 - - - 179.9 - 33.2 - * * 29 ASN 29 H A 76.7 - - - - -75.8 -22.8 - - - 179.1 -2.5 30.3 - * * * 30 GLU 30 h A - 202.1 - - - - - - - - 177.9 -1.8 35.4 - * * 31 TYR 31 T A - 172.8 - - - - - - - - 175.5 - 33.7 - 32 PHE 32 t b 59.4 - - - - - - - - - 179.2 -.6 30.2 - +* * +* 33 PRO 33 - - - - - -81.1 - - - - - 177.9 - 38.7 - * * * 34 ALA 34 B - - - - - - - - - - 175.1 - 35.6 - 35 PRO 35 - - - - - -53.4 - - - - - 185.9 - 38.7 - * * * * 36 PHE 36 B 67.4 - - - - - - - - - 176.0 - 32.0 - 37 PRO 37 - - - - - -79.8 - - - - - 178.3 - 38.8 - * * * 38 ILE 38 e A - - -55.0 - - - - - - - 177.8 - 33.6 - 39 THR 39 E B 51.0 - - - - - - - - - 178.9 - 33.7 - 40 VAL 40 E B - - -66.5 - - - - - - - 185.3 -3.2 33.2 - +* +* 41 ASP 41 E B - 182.9 - - - - - - - - 177.5 -3.0 34.0 - * * 42 LEU 42 E B - - -59.8 177.9 - - - - - - 185.1 -2.9 35.6 - * * 43 LEU 43 E B - 190.1 - - - - - - - - 184.6 -3.2 34.8 - +* +* 44 ASP 44 E B - 174.2 - - - - - - - - 184.1 -2.5 35.1 - 45 TYR 45 e A - 181.7 - - - - - - - - 180.7 -.7 34.4 - +* +* 46 SER 46 S b - - -57.8 - - - - - - - 172.3 - 32.4 - * * 47 GLY 47 S - - - - - - - - - - - 186.1 - - - * * 48 ARG 48 e B - - -64.1 - - - - - - - 174.8 -1.6 33.7 - 49 SER 49 E B 54.9 - - - - - - - - - 179.4 - 33.5 - 50 TRP 50 E B - - -66.8 - - - - - - - 178.5 -3.2 33.8 - * * 51 THR 51 E B - - -54.8 - - - - - - - 184.9 - 34.6 - 52 VAL 52 E B - - -57.6 - - - - - - - 177.2 -2.8 33.8 - * * Residue-by-residue listing for refined_18 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 ----------------------------------------------------------------------------------------------------------------------------------- 53 ARG 53 E B - 179.2 - 173.2 - - - - - - 185.1 -2.8 33.2 - * * 54 MET 54 E B - 180.8 - 179.6 - - - - - - 182.0 -1.1 35.3 - * * 55 LYS 55 E B - - -59.0 178.9 - - - - - - 174.8 -3.0 36.0 - * * 56 LYS 56 E B - 179.4 - 164.8 - - - - - - 180.8 - 31.8 - 57 ARG 57 E B - 180.9 - 178.1 - - - - - - 179.0 -3.1 34.1 - * * 58 GLY 58 T - - - - - - - - - - - 189.0 -.6 - - +* +* +* 59 GLU 59 T A - - -58.2 - - - - - - - 184.2 - 34.8 - 60 LYS 60 E B - 185.9 - 173.2 - - - - - - 180.9 -2.1 32.9 - 61 VAL 61 E B - - -60.2 - - - - - - - 175.9 -.6 33.8 - +* +* 62 PHE 62 E B - - -68.4 - - - - - - - 173.0 -2.3 34.9 - * * 63 LEU 63 E B - - -60.9 - - - - - - - 191.2 -2.6 33.8 - +* +* 64 THR 64 e ~a 53.9 - - - - - - - - - 181.1 -2.8 32.0 - ** * ** 65 VAL 65 T B 61.5 - - - - - - - - - 186.3 - 32.3 - * * 66 GLY 66 h - - - - - - - - - - - 175.5 - - - 67 TRP 67 H A - 168.6 - - - -63.7 -26.2 - - - 179.1 -1.5 33.9 - * * 68 GLU 68 H A 42.5 - - - - -65.7 -25.6 - - - 173.2 - 25.8 - * * * ** ** 69 ASN 69 H A - - -71.9 - - -74.6 -35.0 - - - 185.4 -1.3 34.2 - 70 PHE 70 H A - 192.3 - - - -73.3 -51.6 - - - 183.6 -1.1 37.0 - * * * 71 VAL 71 H A 69.6 - - - - -61.7 -43.3 - - - 179.2 -3.6 33.7 - ** ** 72 LYS 72 H A - - -59.3 - - -72.5 -40.8 - - - 185.1 -1.2 31.4 - * * 73 ASP 73 H A - 179.8 - - - -67.4 -40.8 - - - 179.6 -2.3 32.2 - 74 ASN 74 H A - 182.5 - - - -89.7 -21.5 - - - 186.5 -2.3 34.2 - ** +* * ** 75 ASN 75 h l - 184.5 - - - - - - - - 185.4 -1.1 32.2 - * * 76 LEU 76 t B 46.0 - - - - - - - - - 183.8 -1.0 30.1 - * * * * 77 GLU 77 t B 56.8 - - 177.2 - - - - - - 179.9 - 35.1 - 78 ASP 78 T B - 183.0 - - - - - - - - 179.8 - 36.2 - 79 GLY 79 T - - - - - - - - - - - 176.2 - - - 80 LYS 80 e B - - -71.1 183.9 - - - - - - 190.9 -1.3 29.7 - +* * +* 81 TYR 81 E B - - -57.4 - - - - - - - 173.1 - 35.8 - * * 82 LEU 82 E B - - -76.7 - - - - - - - 178.2 -1.1 33.4 - * * 83 GLN 83 E B - 177.6 - 179.1 - - - - - - 182.3 -3.1 35.1 - * * 84 PHE 84 E B - - -60.4 - - - - - - - 171.3 -3.2 35.0 - * +* +* 85 ILE 85 E B - - -61.6 - - - - - - - 184.9 -3.1 33.3 - * * Residue-by-residue listing for refined_18 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 ----------------------------------------------------------------------------------------------------------------------------------- 86 TYR 86 E B - - -52.6 - - - - - - - 180.9 -3.4 37.3 - +* +* 87 ASP 87 e A - 180.4 - - - - - - - - 187.9 -1.2 35.2 - * * * 88 ARG 88 S ~l - - -59.0 - - - - - - - 178.0 - 31.5 - ** ** 89 ASP 89 S b - 192.7 - - - - - - - - 180.8 - 36.9 - 90 ARG 90 e A - - -59.7 - - - - - - - 180.0 - 33.3 - 91 THR 91 E B - - -58.4 - - - - - - - 179.4 - 34.4 - 92 PHE 92 E B - - -51.4 - - - - - - - 181.6 -3.1 35.2 - * * * 93 TYR 93 E B - - -47.7 - - - - - - - 185.4 -3.1 34.8 - * * * 94 VAL 94 E B 61.0 - - - - - - - - - 172.9 -3.0 33.6 - * * * 95 ILE 95 E B - - -57.5 179.2 - - - - - - 184.3 -2.7 34.2 - 96 ILE 96 E B - - -53.4 173.9 - - - - - - 175.5 - 36.3 - 97 TYR 97 e B - - -66.3 - - - - - - - 180.7 -3.4 33.8 - +* +* 98 GLY 98 - - - - - - - - - - - 183.0 -.8 - - +* +* 99 HIS 99 B 59.6 - - - - - - - - - 180.1 - 32.4 - 100 ASN 100 S b - 182.3 - - - - - - - - 177.7 -.6 34.0 - +* +* 101 MET 101 l - 182.6 - 177.3 - - - - - - 182.9 - 30.9 - 102 CYS 102 - - 180.9 - - - - - - - - - - 34.3 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * * * * ** +** +* ** ** +** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 58.3 182.5 -61.7 177.5 -67.4 -70.1 -34.2 - - - 180.4 -2.1 34.0 Standard deviations: 7.9 6.3 7.2 4.8 14.2 10.8 11.6 - - - 4.3 1.0 2.1 Numbers of values: 19 30 39 20 5 16 16 0 0 0 101 59 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_18 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 - 1.230 1.508 1.547 1.475 - 116.58 120.66 110.01 110.67 112.55 122.74 * * 2 ALA 2 1.316 1.234 1.515 1.516 1.445 121.61 116.23 120.14 110.77 110.16 109.88 123.61 3 ASP 3 1.340 1.240 1.520 1.539 1.487 123.59 115.69 120.97 111.28 113.23 112.88 123.31 +* * * +* 4 THR 4 1.311 1.244 1.541 1.552 1.443 123.14 114.01 122.21 109.12 108.32 109.03 123.77 * * * * * 5 GLY 5 1.301 1.221 1.484 - 1.419 123.60 116.38 118.93 - 107.62 - 124.68 ** +* +* +* +* * ** 6 GLU 6 1.317 1.238 1.551 1.546 1.485 124.98 116.26 121.51 111.33 116.25 112.46 122.22 * * +* +* * +* 7 VAL 7 1.295 1.227 1.516 1.561 1.446 121.63 118.15 119.60 111.91 107.61 113.43 122.25 ** * * * ** 8 GLN 8 1.294 1.230 1.521 1.531 1.455 120.14 116.76 120.26 110.08 110.82 107.15 122.98 +** +* +** 9 PHE 9 1.324 1.229 1.526 1.546 1.449 122.05 116.90 120.43 110.53 109.44 110.17 122.68 10 MET 10 1.312 1.236 1.506 1.545 1.451 121.68 116.69 120.23 110.97 109.59 111.58 123.07 * * 11 LYS 11 1.316 1.242 1.527 1.568 1.445 121.48 117.26 120.37 113.39 111.74 111.00 122.34 +* +* +* 12 PRO 12 1.347 1.243 1.528 1.533 1.461 123.01 115.45 121.54 110.11 112.53 103.75 123.00 Residue-by-residue listing for refined_18 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 1.296 1.227 1.518 1.540 1.432 122.50 116.17 120.53 112.46 109.24 111.23 123.28 ** * * ** 14 ILE 14 1.303 1.232 1.508 1.588 1.448 122.23 116.57 119.22 110.56 108.30 111.50 124.15 +* +* * +* 15 SER 15 1.343 1.228 1.532 1.536 1.478 123.86 116.37 120.60 108.96 112.87 110.28 123.01 * * * * 16 GLU 16 1.310 1.232 1.537 1.522 1.449 122.72 116.48 120.97 110.39 110.37 109.58 122.52 * * 17 LYS 17 1.328 1.235 1.500 1.546 1.450 120.67 116.19 120.47 109.04 111.29 113.90 123.28 * +* +* 18 SER 18 1.321 1.216 1.523 1.521 1.440 122.22 117.46 120.32 111.99 112.54 110.37 122.22 19 SER 19 1.323 1.236 1.533 1.537 1.445 119.63 117.05 120.36 111.14 110.82 112.34 122.59 * * * 20 LYS 20 1.336 1.226 1.539 1.542 1.447 120.73 117.30 120.22 110.58 112.55 110.31 122.46 21 SER 21 1.317 1.230 1.534 1.529 1.451 121.14 116.90 120.68 108.96 111.69 107.28 122.42 +* +* 22 LEU 22 1.309 1.242 1.488 1.529 1.449 121.16 114.97 121.11 108.44 110.79 113.97 123.92 * +* ** ** 23 GLU 23 1.288 1.250 1.519 1.523 1.416 121.96 116.06 120.86 110.52 109.01 110.44 122.98 +** ** +** 24 ILE 24 1.300 1.237 1.528 1.547 1.433 121.60 118.10 119.44 109.03 107.17 111.11 122.42 ** * * ** 25 PRO 25 1.349 1.256 1.540 1.530 1.469 122.95 115.27 121.19 110.23 112.98 103.65 123.54 * * * * 26 LEU 26 1.324 1.230 1.534 1.563 1.458 123.69 116.34 120.91 112.24 109.46 108.64 122.67 +* * * * +* 27 GLY 27 1.315 1.230 1.523 - 1.448 120.90 116.24 120.68 - 112.74 - 123.05 * * 28 PHE 28 1.320 1.219 1.527 1.538 1.448 121.97 118.25 120.12 111.64 111.58 110.30 121.63 * * 29 ASN 29 1.331 1.219 1.524 1.555 1.478 118.36 116.53 120.61 109.99 111.25 115.87 122.86 * * +* *** *** 30 GLU 30 1.332 1.229 1.545 1.552 1.465 122.19 115.00 122.01 111.56 107.23 108.33 122.94 * * * * 31 TYR 31 1.328 1.236 1.542 1.545 1.448 123.36 116.69 120.63 112.74 110.57 108.78 122.63 * * * 32 PHE 32 1.323 1.224 1.535 1.563 1.456 121.47 117.69 121.61 112.50 111.83 113.45 120.62 +* * +* * +* 33 PRO 33 1.327 1.231 1.513 1.533 1.439 122.17 114.96 121.29 109.83 112.12 104.32 123.74 +* * * * +* 34 ALA 34 1.288 1.248 1.505 1.531 1.425 124.24 119.31 118.23 110.43 105.49 109.86 122.42 +** +* * +* +* ** +** 35 PRO 35 1.353 1.244 1.521 1.538 1.465 122.17 117.67 119.76 110.44 109.51 103.90 122.57 36 PHE 36 1.318 1.238 1.528 1.539 1.407 120.25 116.68 121.02 112.58 111.85 111.14 122.17 +** * +** 37 PRO 37 1.335 1.232 1.514 1.531 1.446 122.67 117.33 120.27 110.72 109.53 103.57 122.35 * * 38 ILE 38 1.296 1.234 1.523 1.551 1.434 119.94 116.27 121.20 110.72 108.64 111.91 122.50 ** * ** 39 THR 39 1.303 1.238 1.512 1.548 1.424 121.06 115.61 120.82 110.54 110.44 111.45 123.58 +* +* +* 40 VAL 40 1.299 1.229 1.510 1.565 1.444 124.09 117.93 120.00 110.60 107.61 113.12 122.06 ** * * ** 41 ASP 41 1.284 1.238 1.509 1.531 1.445 119.68 115.82 120.86 111.28 111.49 109.66 123.31 *** * *** Residue-by-residue listing for refined_18 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 1.306 1.233 1.499 1.542 1.430 122.12 115.58 121.05 109.44 106.97 110.65 123.37 +* * * +* +* 43 LEU 43 1.286 1.237 1.519 1.555 1.423 122.07 116.07 120.75 113.43 108.56 107.57 123.14 *** * +* +* +* *** 44 ASP 44 1.300 1.232 1.508 1.535 1.448 122.75 114.45 121.08 109.62 110.17 110.10 124.47 ** ** 45 TYR 45 1.304 1.235 1.543 1.539 1.445 125.72 118.49 120.14 111.21 113.45 108.36 121.37 +* ** * * * ** 46 SER 46 1.317 1.241 1.535 1.533 1.442 119.34 115.64 121.12 111.64 113.44 110.58 123.12 * * 47 GLY 47 1.328 1.231 1.523 - 1.456 122.63 117.45 120.18 - 115.97 - 122.37 * * * 48 ARG 48 1.305 1.232 1.523 1.528 1.451 121.58 115.23 121.34 110.36 112.69 110.37 123.39 +* +* 49 SER 49 1.305 1.246 1.524 1.539 1.433 123.28 116.74 120.51 111.71 109.00 110.71 122.72 +* * +* 50 TRP 50 1.297 1.228 1.513 1.542 1.452 122.11 116.39 120.71 109.82 110.44 111.65 122.89 ** ** 51 THR 51 1.305 1.237 1.526 1.536 1.434 121.56 116.00 120.82 110.33 109.09 110.40 123.18 +* * +* 52 VAL 52 1.303 1.234 1.521 1.569 1.434 122.47 116.48 121.09 110.12 110.52 111.82 122.41 +* * * +* 53 ARG 53 1.297 1.242 1.511 1.536 1.434 120.72 115.36 121.13 111.33 109.01 111.65 123.50 ** * ** 54 MET 54 1.300 1.212 1.496 1.540 1.436 122.73 116.26 120.81 110.53 108.43 109.56 122.89 ** * * ** 55 LYS 55 1.289 1.233 1.496 1.520 1.427 121.61 116.57 120.34 108.86 109.82 109.70 123.07 +** * +* +** 56 LYS 56 1.304 1.233 1.464 1.528 1.432 120.64 114.02 121.70 111.40 109.17 113.69 124.26 +* +** * * +* +** 57 ARG 57 1.255 1.236 1.490 1.530 1.410 122.34 114.52 120.97 111.41 108.09 110.66 124.40 *5.3* +* +** * *5.3* 58 GLY 58 1.303 1.240 1.503 - 1.420 122.42 114.71 121.51 - 113.36 - 123.67 +* +* * +* 59 GLU 59 1.291 1.224 1.531 1.553 1.431 123.12 118.65 119.72 109.13 112.41 110.47 121.63 +** * * * +** 60 LYS 60 1.324 1.242 1.543 1.545 1.466 118.96 116.34 120.68 112.73 112.36 109.20 122.96 +* * +* 61 VAL 61 1.344 1.243 1.524 1.567 1.461 122.84 115.53 121.15 108.11 111.62 113.15 123.31 * * * 62 PHE 62 1.312 1.234 1.509 1.538 1.449 122.86 116.30 120.53 108.20 110.05 111.89 123.16 * * * 63 LEU 63 1.304 1.219 1.510 1.561 1.454 121.58 116.66 120.45 110.39 105.12 113.05 122.86 +* +* ** * ** 64 THR 64 1.299 1.234 1.535 1.551 1.446 120.82 115.48 121.33 111.28 114.84 111.01 123.17 ** * ** 65 VAL 65 1.309 1.239 1.525 1.569 1.450 122.79 116.27 120.68 112.06 109.73 112.07 123.02 * * * * 66 GLY 66 1.307 1.235 1.486 - 1.422 121.10 114.85 121.30 - 108.74 - 123.82 +* +* +* * +* 67 TRP 67 1.336 1.224 1.505 1.543 1.443 122.45 115.54 121.50 110.65 109.00 111.27 122.90 68 GLU 68 1.301 1.211 1.541 1.549 1.428 120.65 116.91 120.72 116.31 113.29 114.27 122.35 +* * +* *** ** *** 69 ASN 69 1.329 1.204 1.508 1.547 1.471 121.28 114.83 121.61 107.85 109.41 113.31 123.52 * * +* +* Residue-by-residue listing for refined_18 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 ----------------------------------------------------------------------------------------------------------------------------------- 70 PHE 70 1.295 1.242 1.523 1.539 1.444 124.35 115.13 121.16 109.75 109.16 107.46 123.71 ** * +* ** 71 VAL 71 1.330 1.225 1.508 1.579 1.446 122.65 115.38 121.14 110.51 109.87 111.82 123.48 * * 72 LYS 72 1.308 1.226 1.526 1.532 1.435 121.61 117.63 119.82 111.69 112.74 112.25 122.53 * * * * 73 ASP 73 1.340 1.233 1.516 1.531 1.484 119.86 117.19 120.50 110.26 113.27 112.20 122.27 * * * 74 ASN 74 1.306 1.233 1.519 1.565 1.458 119.67 114.98 120.97 111.86 108.93 109.85 123.69 +* +* * +* 75 ASN 75 1.332 1.229 1.529 1.544 1.469 123.43 116.14 121.36 111.59 109.45 112.37 122.42 * * 76 LEU 76 1.311 1.240 1.526 1.553 1.438 121.22 115.41 120.95 114.21 113.80 111.07 123.64 * * * ** ** 77 GLU 77 1.321 1.247 1.530 1.523 1.461 123.32 114.96 120.62 108.75 111.79 110.15 124.41 78 ASP 78 1.339 1.242 1.529 1.540 1.484 124.47 116.64 120.54 108.24 110.49 109.45 122.81 * +* +* 79 GLY 79 1.311 1.239 1.503 - 1.448 121.07 115.54 121.29 - 111.29 - 123.17 * * 80 LYS 80 1.308 1.239 1.521 1.530 1.442 122.16 118.09 119.67 114.52 110.47 112.53 122.23 +* ** * ** 81 TYR 81 1.324 1.229 1.492 1.544 1.443 119.87 115.38 121.00 108.14 110.86 110.69 123.61 +* * * +* 82 LEU 82 1.293 1.242 1.498 1.542 1.421 122.63 115.68 120.54 110.17 108.78 112.80 123.78 +** * +* * +** 83 GLN 83 1.293 1.230 1.486 1.535 1.428 122.30 115.82 120.62 109.96 107.56 110.75 123.56 +** +* +* * +** 84 PHE 84 1.282 1.239 1.495 1.536 1.411 121.66 115.67 121.10 109.39 109.86 110.97 123.16 *** * ** *** 85 ILE 85 1.284 1.238 1.504 1.579 1.412 121.01 116.42 120.70 110.12 104.99 114.57 122.88 *** * * ** ** +* *** 86 TYR 86 1.278 1.222 1.496 1.546 1.419 121.12 116.95 120.21 107.80 106.67 109.94 122.83 +*** * ** * +* +*** 87 ASP 87 1.306 1.239 1.512 1.536 1.458 121.27 114.18 120.69 109.58 109.60 110.16 124.98 +* * * +* 88 ARG 88 1.350 1.228 1.522 1.552 1.465 125.58 113.04 122.82 112.86 106.82 113.29 124.13 +* * ** +* * * +* +* ** 89 ASP 89 1.320 1.233 1.541 1.551 1.435 125.70 118.37 119.61 110.24 104.19 108.20 121.96 * * ** * +** * +** 90 ARG 90 1.298 1.226 1.524 1.554 1.463 121.56 116.34 121.04 109.09 110.29 113.18 122.62 ** * +* ** 91 THR 91 1.310 1.242 1.520 1.549 1.433 121.25 116.22 120.78 110.21 109.28 111.00 122.96 * * * 92 PHE 92 1.299 1.231 1.507 1.532 1.434 121.98 117.02 120.28 110.00 108.02 110.29 122.69 ** * * ** 93 TYR 93 1.299 1.227 1.509 1.529 1.439 120.88 116.62 120.53 110.34 107.46 110.52 122.82 ** * ** 94 VAL 94 1.296 1.232 1.528 1.560 1.437 121.06 115.87 121.03 110.28 112.33 111.07 123.06 ** * ** 95 ILE 95 1.307 1.231 1.523 1.552 1.444 122.76 116.85 120.24 109.54 107.38 112.39 122.90 +* * +* 96 ILE 96 1.304 1.234 1.501 1.551 1.451 122.03 115.98 120.93 108.52 109.40 109.83 123.09 +* * +* 97 TYR 97 1.295 1.216 1.490 1.529 1.421 121.04 114.92 120.97 110.75 108.13 111.65 124.06 ** +* +* * ** Residue-by-residue listing for refined_18 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 ----------------------------------------------------------------------------------------------------------------------------------- 98 GLY 98 1.286 1.230 1.483 - 1.425 122.68 114.89 121.44 - 108.61 - 123.66 *** +* +* * * *** 99 HIS 99 1.310 1.229 1.510 1.566 1.440 122.30 116.20 120.79 112.07 110.12 111.87 122.95 * +* * +* 100 ASN 100 1.304 1.226 1.509 1.543 1.448 121.41 115.27 119.76 110.27 110.32 111.07 124.84 +* * +* 101 MET 101 1.343 1.237 1.537 1.540 1.486 125.49 115.89 121.36 112.23 113.56 111.71 122.73 * * ** * ** 102 CYS 102 1.298 - 1.513 1.539 1.428 121.82 - - 111.73 108.81 109.68 - ** +* ** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *5.3* * +** +* +** ** +* +* *** +** *** * *5.3* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_18 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 1.255 1.350 1.309 .017 *5.3* +* * C-N (Pro) 1.341 .016 5 1.327 1.353 1.342 .010 C-O C-O 1.231 .020 101 1.204 1.256 1.233 .009 * * CA-C CH1E-C (except Gly) 1.525 .021 95 1.464 1.551 1.518 .016 +** * CH2G*-C (Gly) 1.516 .018 7 1.483 1.523 1.501 .016 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.516 1.531 1.524 .007 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.536 1.588 1.560 .013 +* CH1E-CH2E (the rest) 1.530 .020 75 1.520 1.568 1.540 .011 +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.407 1.487 1.445 .018 +** +* NH1-CH2G* (Gly) 1.451 .016 7 1.419 1.456 1.434 .015 +* * N-CH1E (Pro) 1.466 .015 5 1.439 1.469 1.456 .012 +* ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_18 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 89 113.04 119.31 116.26 1.10 +* +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.71 117.45 115.72 .94 CH1E-C-N (Pro) 116.9 1.5 5 114.96 117.67 116.14 1.13 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.62 124.98 123.04 .74 * * O-C-N (Pro) 122.0 1.4 5 122.35 123.74 123.04 .54 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.36 125.72 121.99 1.48 +* ** C-NH1-CH2G* (Gly) 120.6 1.7 7 120.90 123.60 122.06 .96 +* C-N-CH1E (Pro) 122.6 5.0 5 122.17 123.01 122.60 .37 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.23 122.82 120.71 .65 +* * CH2G*-C-O (Gly) 120.8 2.1 7 118.93 121.51 120.76 .87 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.43 110.77 110.60 .17 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.11 112.06 110.20 1.01 * CH2E-CH1E-C (the rest) 110.1 1.9 75 107.80 116.31 110.77 1.59 * *** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.19 116.25 110.03 2.23 +** +* NH1-CH2G*-C (Gly) 112.5 2.9 7 107.62 115.97 111.19 2.81 +* * N-CH1E-C (Pro) 111.8 2.5 5 109.51 112.98 111.34 1.50 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.86 109.88 109.87 .01 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 109.03 114.57 111.70 1.30 * +* N-CH1E-CH2E (Pro) 103.0 1.1 5 103.57 104.32 103.84 .27 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.15 115.87 110.95 1.77 +* *** ------------------------------------------------------------------------------------------------------------- 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_18 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] 10 11.4% Residues in generously allowed regions [~a,~b,~l,~p] 2 2.3% Residues in disallowed regions [XX] 0 .0% ---- ------ Number of non-glycine and non-proline residues 88 100.0% Number of end-residues (excl. Gly and Pro) 2 Number of glycine residues 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 59 1.0 .8 .2 .8 Inside f. Overall G-factor 102 -.2 -.4 .3 .8 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 19 7.9 18.1 6.5 -1.6 BETTER b. Chi-1 trans st dev 30 6.3 19.0 5.3 -2.4 BETTER c. Chi-1 gauche plus st dev 39 7.2 17.5 4.9 -2.1 BETTER d. Chi-1 pooled st dev 88 8.2 18.2 4.8 -2.1 BETTER e. Chi-2 trans st dev 20 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% 86.4 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 8.8 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .98 3 Residue-by-residue listing for refined_18 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.53 Chi1-chi2 distribution -.43 Chi1 only -.19 Chi3 & chi4 .27 Omega -.26 ------ -.31 ===== Main-chain covalent forces:- Main-chain bond lengths -.16 Main-chain bond angles .31 ------ .12 ===== OVERALL AVERAGE -.16 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.