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 - - - -65.5 - - - - - - - 178.9 - 34.1 - 2 ALA 2 B - - - - - - - - - - 184.4 - 34.6 - 3 ASP 3 B - 186.9 - - - - - - - - 178.1 -.6 36.4 - +* +* 4 THR 4 S A - - -52.7 - - - - - - - 179.2 - 34.2 - 5 GLY 5 - - - - - - - - - - - 177.8 - - - 6 GLU 6 B 57.3 - - 179.6 - - - - - - 179.4 - 31.2 - 7 VAL 7 E B - - -56.6 - - - - - - - 184.0 -1.5 33.2 - 8 GLN 8 E B - 187.6 - 181.6 - - - - - - 178.6 - 35.3 - 9 PHE 9 E B - 184.9 - - - - - - - - 180.4 -2.1 35.1 - 10 MET 10 E B - 183.1 - 181.1 - - - - - - 181.6 - 34.8 - 11 LYS 11 E B 51.7 - - - - - - - - - 178.4 -2.2 32.1 - 12 PRO 12 E - - - - - -79.4 - - - - - 178.6 - 38.5 - * * * 13 PHE 13 e B - 179.1 - - - - - - - - 175.9 -.9 36.6 - * * 14 ILE 14 t B - - -60.4 177.0 - - - - - - 184.4 - 34.3 - 15 SER 15 T A - - -56.3 - - - - - - - 183.1 -.5 34.5 - ** ** 16 GLU 16 T A - - -57.1 184.0 - - - - - - 186.2 - 34.7 - * * 17 LYS 17 T a - 179.8 - 184.3 - - - - - - 183.4 - 35.3 - 18 SER 18 T A - - -48.2 - - - - - - - 175.9 -2.7 34.6 - * * 19 SER 19 T A - 179.6 - - - - - - - - 182.6 - 35.0 - 20 LYS 20 T a 57.2 - - 176.0 - - - - - - 183.2 -1.1 33.8 - * * 21 SER 21 t B 53.1 - - - - - - - - - 180.1 -1.6 35.4 - 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 ----------------------------------------------------------------------------------------------------------------------------------- 22 LEU 22 E B - 189.2 - - - - - - - - 183.0 -2.9 34.2 - * * 23 GLU 23 E B 62.4 - - - - - - - - - 176.2 - 31.9 - 24 ILE 24 E B - - -62.0 - - - - - - - 180.6 -1.2 34.3 - * * 25 PRO 25 h - - - - - -57.9 - - - - - 184.1 - 38.1 - * * 26 LEU 26 H A - - -68.0 - - -59.2 -26.9 - - - 178.1 - 32.2 - * * 27 GLY 27 H - - - - - - -61.3 -26.2 - - - 179.4 - - - * * 28 PHE 28 H A - - -70.2 - - -80.7 -20.7 - - - 175.6 -2.1 31.2 - * +* +* 29 ASN 29 H A - 180.7 - - - -68.9 -31.0 - - - 176.9 -1.0 34.5 - * * 30 GLU 30 H A - 188.8 - - - -79.4 -43.6 - - - 184.0 -1.1 35.2 - * * * 31 TYR 31 H A - 185.8 - - - -68.7 -28.5 - - - 175.4 -2.1 33.2 - 32 PHE 32 h b 60.8 - - - - - - - - - 173.8 -2.3 29.1 - * * * 33 PRO 33 - - - - - -82.5 - - - - - 183.1 - 38.7 - +* * +* 34 ALA 34 B - - - - - - - - - - 173.7 - 35.3 - * * 35 PRO 35 - - - - - -53.7 - - - - - 185.8 - 39.1 - * * * 36 PHE 36 B 54.2 - - - - - - - - - 178.5 - 32.6 - 37 PRO 37 - - - - - -89.2 - - - - - 179.2 - 39.2 - ** +* ** 38 ILE 38 e a - - -58.0 - - - - - - - 180.3 - 32.9 - 39 THR 39 E B 56.0 - - - - - - - - - 175.0 - 34.9 - 40 VAL 40 E B - - -60.7 - - - - - - - 183.4 -3.4 33.4 - +* +* 41 ASP 41 E B - - -64.8 - - - - - - - 176.8 -.9 32.5 - +* +* 42 LEU 42 E B - - -59.0 178.8 - - - - - - 181.9 -3.3 35.7 - +* +* 43 LEU 43 E B - - -64.0 - - - - - - - 177.7 -3.2 34.3 - +* +* 44 ASP 44 E B - 178.7 - - - - - - - - 184.0 -2.6 36.1 - 45 TYR 45 e A - 192.3 - - - - - - - - 179.7 -.7 34.6 - +* +* 46 SER 46 T A - 182.3 - - - - - - - - 179.9 - 34.1 - 47 GLY 47 t - - - - - - - - - - - 177.2 -1.0 - - * * 48 ARG 48 e B - - -56.7 - - - - - - - 180.1 - 34.0 - 49 SER 49 E B 54.7 - - - - - - - - - 175.4 - 33.7 - 50 TRP 50 E B - - -58.6 - - - - - - - 181.0 -3.1 34.0 - * * 51 THR 51 E B - - -57.6 - - - - - - - 183.0 - 33.8 - 52 VAL 52 E B 61.2 - - - - - - - - - 177.8 -2.9 33.0 - * * 53 ARG 53 E B - - -72.7 - - - - - - - 186.8 -2.5 33.4 - * * 54 MET 54 E B - 172.3 - 182.8 - - - - - - 178.2 -1.2 36.3 - * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 55 LYS 55 E B - - -67.8 184.1 - - - - - - 174.1 -2.2 31.8 - * * 56 LYS 56 E B - - -60.9 - - - - - - - 178.6 - 37.7 - * * 57 ARG 57 E b - 184.6 - 181.0 - - - - - - 178.2 -3.1 33.3 - * * 58 GLY 58 T - - - - - - - - - - - 184.6 - - - 59 GLU 59 T A - - -57.0 170.0 - - - - - - 186.7 -.9 36.5 - * +* +* 60 LYS 60 E B - 184.6 - 180.7 - - - - - - 176.1 -2.6 35.5 - 61 VAL 61 E B - 177.6 - - - - - - - - 176.5 -.8 35.1 - +* +* 62 PHE 62 E B 57.7 - - - - - - - - - 177.0 -2.1 32.3 - 63 LEU 63 E B - - -57.9 178.7 - - - - - - 186.0 -2.4 34.9 - * * 64 THR 64 e b - 176.9 - - - - - - - - 182.2 -2.4 30.2 - * * 65 VAL 65 T B - 181.8 - - - - - - - - 181.1 - 34.3 - 66 GLY 66 h - - - - - - - - - - - 174.0 - - - * * 67 TRP 67 H A - 166.7 - - - -64.8 -24.3 - - - 180.4 -2.0 33.7 - * * * 68 GLU 68 H A 60.3 - - 181.4 - -65.0 -25.5 - - - 177.1 - 32.5 - * * 69 ASN 69 H A - - -62.2 - - -62.2 -37.1 - - - 182.1 -1.3 34.4 - 70 PHE 70 H A - 179.8 - - - -73.2 -49.0 - - - 183.3 -.9 34.5 - +* +* 71 VAL 71 H A 71.6 - - - - -64.7 -47.2 - - - 180.7 -1.9 33.0 - 72 LYS 72 H A - - -57.8 183.4 - -71.2 -41.0 - - - 182.6 -3.0 31.9 - * * 73 ASP 73 H A - 168.8 - - - -70.0 -39.4 - - - 179.1 -2.1 31.1 - 74 ASN 74 H A - - -63.9 - - -87.8 -20.0 - - - 184.4 -2.4 33.4 - +* +* +* 75 ASN 75 h l - 180.5 - - - - - - - - 182.6 -1.3 31.9 - 76 LEU 76 t B 64.7 - - - - - - - - - 181.6 -.9 31.5 - +* +* 77 GLU 77 t B 57.2 - - - - - - - - - 177.9 - 33.8 - 78 ASP 78 T B 69.8 - - - - - - - - - 183.6 - 33.2 - 79 GLY 79 T - - - - - - - - - - - 176.9 - - - 80 LYS 80 e B - - -85.0 - - - - - - - 180.9 -1.2 33.7 - * * * 81 TYR 81 E B - - -59.5 - - - - - - - 180.6 -.9 34.7 - * * 82 LEU 82 E B 60.2 - - 172.4 - - - - - - 179.0 -1.3 31.4 - 83 GLN 83 E B - - -65.7 185.5 - - - - - - 178.6 -2.7 33.8 - 84 PHE 84 E B - - -71.7 - - - - - - - 173.0 -2.1 34.6 - * * 85 ILE 85 E B - - -58.8 179.1 - - - - - - 185.1 -2.5 33.7 - 86 TYR 86 E B - - -53.8 - - - - - - - 166.1 -2.8 36.6 - ** ** 87 ASP 87 XX - 203.7 - - - - - - - - 191.3 - 29.3 - **** * +* * **** 88 ARG 88 S XX - - -70.1 - - - - - - - 185.0 - 32.0 - **** **** 89 ASP 89 S b - 190.7 - - - - - - - - 183.6 -2.2 36.3 - 90 ARG 90 e a - 185.6 - 176.8 - - - - - - 182.8 - 36.2 - 91 THR 91 E B 52.5 - - - - - - - - - 179.7 - 35.4 - 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 ----------------------------------------------------------------------------------------------------------------------------------- 92 PHE 92 E B - - -54.4 - - - - - - - 182.5 -2.6 34.7 - 93 TYR 93 E B - - -51.7 - - - - - - - 180.9 -2.2 35.3 - 94 VAL 94 E B - 184.5 - - - - - - - - 175.2 -3.7 35.7 - ** ** 95 ILE 95 E B - - -61.5 - - - - - - - 181.9 -3.1 33.6 - * * 96 ILE 96 E B - 179.4 - 179.5 - - - - - - 182.0 -.6 33.4 - +* +* 97 TYR 97 E B - - -58.4 - - - - - - - 177.0 -3.1 34.6 - * * 98 GLY 98 - - - - - - - - - - - 175.4 -.7 - - +* +* 99 HIS 99 S A - 176.2 - - - - - - - - 177.3 - 33.6 - 100 ASN 100 B - 179.9 - - - - - - - - 178.0 - 33.9 - 101 MET 101 b - 182.9 - 180.9 - - - - - - 180.1 - 33.3 - 102 CYS 102 - - 186.5 - - - - - - - - - -1.2 35.0 - * * ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * * ** +* +* ** ** +* **** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 59.0 182.5 -61.3 179.9 -72.5 -69.8 -32.9 - - - 180.0 -1.9 34.2 Standard deviations: 5.5 6.9 6.9 3.8 15.7 8.2 9.8 - - - 3.8 .9 1.9 Numbers of values: 18 33 37 22 5 14 14 0 0 0 101 60 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 - 1.239 1.512 1.540 1.461 - 115.82 120.95 109.24 110.27 111.84 123.22 2 ALA 2 1.306 1.231 1.516 1.517 1.433 122.86 116.72 120.35 111.01 108.63 109.70 122.93 +* * +* 3 ASP 3 1.305 1.237 1.517 1.546 1.454 121.42 117.38 119.45 109.58 108.55 108.77 123.17 +* * +* 4 THR 4 1.329 1.241 1.545 1.549 1.459 122.38 115.59 121.44 110.29 110.47 110.59 122.93 5 GLY 5 1.296 1.228 1.484 - 1.427 121.61 115.52 121.05 - 112.18 - 123.43 ** +* +* ** 6 GLU 6 1.289 1.242 1.502 1.543 1.433 121.16 115.50 121.63 112.18 110.26 113.25 122.81 +** * * * +* +** 7 VAL 7 1.290 1.230 1.512 1.558 1.424 121.12 117.36 120.26 111.70 108.35 111.78 122.37 +** +* * * +** 8 GLN 8 1.293 1.231 1.508 1.534 1.435 120.12 116.61 120.53 110.54 109.46 109.13 122.86 +** * +** 9 PHE 9 1.301 1.230 1.510 1.530 1.438 120.97 116.15 120.49 110.95 109.19 109.13 123.36 +* * +* 10 MET 10 1.303 1.237 1.509 1.539 1.448 122.52 116.62 120.33 110.10 108.81 110.49 123.04 +* +* 11 LYS 11 1.305 1.238 1.533 1.559 1.433 121.31 117.05 120.46 113.76 111.76 109.81 122.43 +* * * +* +* 12 PRO 12 1.339 1.240 1.537 1.526 1.459 123.25 115.82 121.21 110.55 112.56 103.37 122.93 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 1.299 1.229 1.532 1.546 1.450 123.30 118.30 119.42 109.83 108.50 108.17 122.26 ** * * ** 14 ILE 14 1.328 1.212 1.533 1.556 1.456 120.49 117.42 119.98 109.98 108.89 111.29 122.58 15 SER 15 1.323 1.217 1.533 1.531 1.472 122.79 116.51 120.92 109.52 112.39 110.04 122.57 16 GLU 16 1.308 1.228 1.532 1.508 1.431 121.71 117.01 120.58 110.12 112.52 109.21 122.40 +* * * +* 17 LYS 17 1.321 1.248 1.514 1.531 1.464 121.12 115.63 121.09 110.07 111.31 108.85 123.17 18 SER 18 1.301 1.212 1.538 1.529 1.428 122.18 116.23 121.15 111.03 110.00 109.34 122.62 +* +* +* 19 SER 19 1.326 1.227 1.531 1.541 1.450 122.03 116.57 121.09 109.87 110.05 109.94 122.34 20 LYS 20 1.316 1.219 1.512 1.526 1.452 120.11 116.54 120.58 110.44 112.55 110.22 122.88 21 SER 21 1.296 1.218 1.510 1.524 1.437 121.38 116.61 120.33 110.05 110.46 109.16 123.05 ** * ** 22 LEU 22 1.288 1.247 1.513 1.554 1.439 121.78 116.62 120.14 112.59 107.35 109.56 123.23 +** * * * * +** 23 GLU 23 1.313 1.232 1.530 1.559 1.432 120.93 116.17 121.09 111.39 111.64 112.59 122.71 * * * * * 24 ILE 24 1.311 1.238 1.523 1.564 1.444 121.94 117.93 120.05 109.86 107.87 112.04 121.98 * * * 25 PRO 25 1.341 1.245 1.526 1.530 1.460 122.34 115.88 120.76 110.70 111.68 104.07 123.34 26 LEU 26 1.327 1.235 1.526 1.549 1.469 123.24 116.26 120.73 110.74 112.34 112.26 122.99 * * 27 GLY 27 1.327 1.230 1.521 - 1.450 121.37 116.67 120.63 - 112.40 - 122.69 28 PHE 28 1.327 1.221 1.516 1.521 1.448 121.62 116.99 120.32 111.98 112.53 112.11 122.68 29 ASN 29 1.328 1.230 1.515 1.546 1.473 121.04 114.02 122.14 110.26 107.88 110.93 123.84 * * * 30 GLU 30 1.315 1.228 1.538 1.558 1.435 123.52 116.28 120.84 112.33 108.41 107.97 122.80 * * * * * * * 31 TYR 31 1.335 1.238 1.539 1.541 1.465 121.78 117.79 120.06 110.86 112.42 110.63 122.15 32 PHE 32 1.321 1.227 1.536 1.572 1.452 120.38 117.21 121.70 113.05 113.04 113.85 120.95 ** +* +* * ** 33 PRO 33 1.334 1.245 1.507 1.523 1.434 122.09 115.49 121.45 109.61 110.14 104.73 123.04 ** +* ** 34 ALA 34 1.268 1.242 1.498 1.529 1.429 122.74 118.43 118.97 110.11 108.66 109.95 122.59 **** * +* * * **** 35 PRO 35 1.355 1.233 1.519 1.530 1.465 122.20 117.69 119.45 110.21 108.96 103.45 122.85 * * 36 PHE 36 1.309 1.230 1.544 1.541 1.416 121.81 117.11 121.22 112.84 112.86 109.59 121.63 * ** * ** 37 PRO 37 1.347 1.239 1.517 1.530 1.439 122.66 117.02 120.71 110.39 110.47 103.17 122.25 +* +* 38 ILE 38 1.292 1.237 1.518 1.553 1.431 120.02 116.15 120.76 111.08 109.28 112.37 123.04 +** * +** 39 THR 39 1.310 1.243 1.523 1.548 1.436 121.33 115.32 121.10 108.77 111.21 111.03 123.58 * * * 40 VAL 40 1.306 1.241 1.516 1.572 1.440 124.44 118.01 119.78 110.42 106.80 113.25 122.21 +* * +* +* * +* 41 ASP 41 1.297 1.244 1.491 1.534 1.447 119.57 114.65 121.35 109.90 112.29 112.78 124.00 ** +* * * ** 42 LEU 42 1.299 1.230 1.497 1.529 1.423 123.35 116.04 120.83 108.97 107.16 110.79 123.12 ** * +* * ** 43 LEU 43 1.281 1.221 1.497 1.552 1.424 121.44 115.16 121.06 109.34 109.76 112.03 123.78 *** * * +* *** 44 ASP 44 1.279 1.234 1.507 1.528 1.429 123.36 115.97 120.29 109.63 108.12 109.22 123.74 +*** +* * +*** 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 ----------------------------------------------------------------------------------------------------------------------------------- 45 TYR 45 1.307 1.227 1.552 1.543 1.462 123.71 116.72 120.69 111.24 111.56 108.56 122.59 +* * * * +* 46 SER 46 1.327 1.234 1.545 1.545 1.452 122.01 117.03 120.94 111.18 110.77 109.73 122.01 47 GLY 47 1.326 1.239 1.513 - 1.454 119.80 116.88 120.45 - 113.92 - 122.66 48 ARG 48 1.317 1.226 1.527 1.546 1.461 121.18 117.89 119.91 110.72 108.48 110.99 122.17 49 SER 49 1.300 1.238 1.524 1.536 1.441 120.52 115.80 120.83 111.08 111.89 110.01 123.32 ** ** 50 TRP 50 1.311 1.224 1.527 1.547 1.457 122.62 117.20 120.42 109.93 108.70 111.84 122.36 * * 51 THR 51 1.301 1.241 1.530 1.538 1.441 121.30 115.72 121.20 111.04 110.48 110.43 123.08 ** ** 52 VAL 52 1.307 1.220 1.530 1.564 1.435 122.58 116.69 120.67 111.77 110.44 111.21 122.60 +* * * +* 53 ARG 53 1.302 1.237 1.521 1.548 1.431 121.94 115.28 121.23 111.04 108.95 111.78 123.48 +* * +* 54 MET 54 1.306 1.227 1.506 1.537 1.457 123.19 116.69 120.39 109.05 110.76 108.84 122.92 +* +* 55 LYS 55 1.319 1.240 1.507 1.496 1.414 120.94 114.34 121.34 111.10 113.61 111.76 124.28 +* ** ** 56 LYS 56 1.309 1.238 1.510 1.521 1.434 124.50 117.22 120.07 106.78 106.60 109.72 122.70 * * +* +* +* +* 57 ARG 57 1.273 1.238 1.504 1.536 1.444 120.94 115.48 120.62 109.99 110.30 112.39 123.88 **** * * **** 58 GLY 58 1.313 1.235 1.513 - 1.438 121.91 115.49 121.00 - 113.33 - 123.49 * * 59 GLU 59 1.301 1.222 1.526 1.526 1.443 123.02 116.63 120.82 109.66 110.43 107.79 122.54 +* +* +* 60 LYS 60 1.318 1.235 1.538 1.536 1.446 120.95 115.65 121.06 110.45 111.96 108.14 123.29 * * 61 VAL 61 1.328 1.229 1.511 1.563 1.450 123.77 116.78 120.41 108.27 108.34 112.28 122.79 * * * 62 PHE 62 1.293 1.244 1.508 1.554 1.431 121.24 115.93 120.89 112.21 110.22 111.85 123.12 +** * * * +** 63 LEU 63 1.304 1.224 1.502 1.528 1.436 121.40 116.92 120.27 110.11 106.56 110.93 122.78 +* * * +* +* 64 THR 64 1.288 1.243 1.556 1.589 1.429 120.63 116.56 120.35 114.46 112.72 111.36 123.07 +** * +* +* ** +** 65 VAL 65 1.313 1.234 1.516 1.550 1.451 123.93 115.99 121.14 109.75 110.88 111.02 122.86 * * * 66 GLY 66 1.303 1.219 1.482 - 1.422 120.12 116.46 120.67 - 111.86 - 122.87 +* +* +* +* 67 TRP 67 1.327 1.243 1.510 1.541 1.452 120.64 113.82 122.48 110.72 108.25 111.68 123.58 * * * 68 GLU 68 1.303 1.210 1.535 1.526 1.429 121.86 116.30 120.93 112.10 109.70 111.38 122.75 +* * +* * +* 69 ASN 69 1.333 1.178 1.500 1.541 1.462 122.23 116.22 120.83 109.05 109.52 111.97 122.85 +** * +** 70 PHE 70 1.302 1.241 1.511 1.545 1.443 122.42 115.72 120.64 110.19 109.51 110.82 123.63 +* +* 71 VAL 71 1.326 1.215 1.517 1.573 1.448 121.49 115.75 120.88 110.72 110.79 112.19 123.36 * * 72 LYS 72 1.302 1.227 1.527 1.542 1.447 121.97 117.36 120.12 111.67 112.05 111.86 122.49 +* +* 73 ASP 73 1.336 1.242 1.514 1.536 1.487 120.52 116.67 120.84 112.05 113.35 111.72 122.47 +* * +* 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 ----------------------------------------------------------------------------------------------------------------------------------- 74 ASN 74 1.301 1.229 1.498 1.537 1.448 120.00 115.18 120.21 109.92 110.33 112.32 124.55 +* * * +* 75 ASN 75 1.333 1.236 1.537 1.543 1.478 124.23 116.52 121.14 111.90 111.54 111.67 122.28 * * * 76 LEU 76 1.316 1.244 1.532 1.573 1.441 120.94 114.93 121.39 112.67 112.38 111.55 123.67 ** * ** 77 GLU 77 1.309 1.244 1.518 1.545 1.441 124.39 115.55 120.64 109.75 110.97 111.71 123.79 * * * 78 ASP 78 1.327 1.251 1.520 1.557 1.467 122.71 115.84 120.98 110.13 109.79 112.54 123.17 * * * * 79 GLY 79 1.303 1.228 1.502 - 1.435 120.93 115.77 120.91 - 110.54 - 123.31 +* +* 80 LYS 80 1.322 1.239 1.503 1.541 1.453 121.87 115.61 120.93 109.53 110.49 112.18 123.45 * * 81 TYR 81 1.303 1.233 1.477 1.527 1.429 122.12 116.23 120.34 110.00 108.44 111.03 123.42 +* ** +* ** 82 LEU 82 1.286 1.242 1.503 1.557 1.414 120.90 115.11 121.24 112.06 110.79 113.04 123.57 *** * * ** * * *** 83 GLN 83 1.296 1.227 1.495 1.523 1.425 122.52 115.59 120.59 109.56 110.64 111.91 123.82 ** * +* ** 84 PHE 84 1.294 1.234 1.504 1.537 1.438 122.44 116.04 120.48 109.03 110.36 111.51 123.45 ** * ** 85 ILE 85 1.304 1.241 1.514 1.556 1.439 121.71 115.58 120.58 109.97 106.86 113.02 123.81 +* * +* +* 86 TYR 86 1.296 1.243 1.515 1.542 1.441 122.91 114.43 120.37 106.63 110.72 110.87 125.12 ** +* * ** 87 ASP 87 1.339 1.241 1.539 1.555 1.471 125.46 116.76 119.88 114.71 112.84 111.81 123.33 * ** ** ** 88 ARG 88 1.342 1.236 1.507 1.546 1.485 125.74 114.70 121.56 106.88 110.55 116.86 123.73 * ** +* +*** +*** 89 ASP 89 1.297 1.236 1.535 1.549 1.416 123.40 116.86 120.35 111.56 106.67 107.50 122.76 ** ** +* +* ** 90 ARG 90 1.290 1.231 1.551 1.540 1.443 124.10 115.41 122.10 111.75 109.00 106.57 122.45 +** * * ** +** 91 THR 91 1.314 1.238 1.519 1.534 1.440 122.20 116.71 120.21 109.39 110.80 109.71 123.07 * * * 92 PHE 92 1.311 1.223 1.510 1.529 1.442 121.31 116.98 120.39 110.35 108.76 110.38 122.62 * * 93 TYR 93 1.300 1.226 1.509 1.529 1.453 121.13 116.83 119.98 109.07 109.22 110.49 123.20 ** ** 94 VAL 94 1.303 1.234 1.523 1.552 1.442 122.07 116.56 120.81 108.01 109.95 111.05 122.63 +* +* 95 ILE 95 1.305 1.225 1.520 1.586 1.440 121.24 116.72 120.21 109.38 107.82 113.73 123.08 +* +* * * +* 96 ILE 96 1.311 1.234 1.520 1.570 1.456 122.09 116.13 120.85 111.02 110.08 111.49 123.01 * * * 97 TYR 97 1.304 1.245 1.509 1.530 1.443 122.04 115.63 120.75 109.92 111.13 110.22 123.62 +* +* 98 GLY 98 1.316 1.216 1.503 - 1.431 121.20 116.58 120.81 - 113.07 - 122.61 * * 99 HIS 99 1.307 1.225 1.523 1.548 1.450 120.95 115.93 121.03 111.56 108.23 110.97 123.04 +* * +* 100 ASN 100 1.312 1.238 1.505 1.542 1.448 121.96 116.06 120.79 109.93 109.51 111.78 123.13 * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 101 MET 101 1.300 1.238 1.522 1.535 1.426 121.48 115.37 121.14 111.53 108.88 111.23 123.32 ** +* ** 102 CYS 102 1.312 - 1.520 1.540 1.433 122.85 - - 110.65 107.63 110.08 - * * * * ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** +** ** ** ** ** * * ** +* +*** * **** ----------------------------------------------------------------------------------------------------------------------------------- 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 1.268 1.342 1.308 .015 **** * C-N (Pro) 1.341 .016 5 1.334 1.355 1.343 .007 C-O C-O 1.231 .020 101 1.178 1.251 1.233 .010 +** * CA-C CH1E-C (except Gly) 1.525 .021 95 1.477 1.556 1.519 .015 ** * CH2G*-C (Gly) 1.516 .018 7 1.482 1.521 1.503 .014 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.517 1.529 1.523 .006 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.534 1.589 1.560 .014 +* CH1E-CH2E (the rest) 1.530 .020 75 1.496 1.573 1.539 .013 +* ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.414 1.487 1.444 .015 ** +* NH1-CH2G* (Gly) 1.451 .016 7 1.422 1.454 1.437 .011 +* N-CH1E (Pro) 1.466 .015 5 1.434 1.465 1.451 .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 89 113.82 118.43 116.26 .91 * * CH2G*-C-NH1 (Gly) 116.4 2.1 7 115.49 116.88 116.20 .54 CH1E-C-N (Pro) 116.9 1.5 5 115.49 117.69 116.38 .84 O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.95 125.12 123.01 .61 * * O-C-N (Pro) 122.0 1.4 5 122.25 123.34 122.89 .36 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 119.57 125.74 122.02 1.23 * ** C-NH1-CH2G* (Gly) 120.6 1.7 7 119.80 121.91 120.99 .72 C-N-CH1E (Pro) 122.6 5.0 5 122.09 123.25 122.51 .42 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.97 122.48 120.70 .58 * CH2G*-C-O (Gly) 120.8 2.1 7 120.45 121.05 120.79 .20 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.11 111.01 110.56 .45 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.01 114.46 110.33 1.44 ** CH2E-CH1E-C (the rest) 110.1 1.9 75 106.63 114.71 110.56 1.40 +* ** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 106.56 113.61 110.04 1.73 +* NH1-CH2G*-C (Gly) 112.5 2.9 7 110.54 113.92 112.47 1.03 N-CH1E-C (Pro) 111.8 2.5 5 108.96 112.56 110.76 1.25 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.70 109.95 109.82 .12 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 109.71 113.73 111.66 1.00 * * N-CH1E-CH2E (Pro) 103.0 1.1 5 103.17 104.73 103.76 .57 +* NH1-CH1E-CH2E (the rest) 110.5 1.7 70 106.57 116.86 110.77 1.68 ** +*** ------------------------------------------------------------------------------------------------------------- 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] 0 .0% Residues in disallowed regions [XX] 2 2.3% ---- ------ 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 3.8 6.0 3.0 -.7 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 1.9 3.1 1.6 -.8 Inside e. H-bond energy st dev 60 .9 .8 .2 .3 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 18 5.5 18.1 6.5 -1.9 BETTER b. Chi-1 trans st dev 33 6.9 19.0 5.3 -2.3 BETTER c. Chi-1 gauche plus st dev 37 6.9 17.5 4.9 -2.2 BETTER d. Chi-1 pooled st dev 88 7.9 18.2 4.8 -2.1 BETTER e. Chi-2 trans st dev 22 3.8 20.4 5.0 -3.3 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 8.9 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .88 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 -.52 Chi1-chi2 distribution -.38 Chi1 only -.01 Chi3 & chi4 .39 Omega -.09 ------ -.22 ===== Main-chain covalent forces:- Main-chain bond lengths -.11 Main-chain bond angles .42 ------ .20 ===== OVERALL AVERAGE -.08 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.