Residue-by-residue listing for refined_19 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 - - 185.2 - 180.7 - - - - - - 178.3 - 34.8 - 2 ALA 2 l - - - - - - - - - - 180.4 - 31.1 - 3 ASP 3 ~l - - -65.5 - - - - - - - 181.6 - 31.8 - ** ** 4 THR 4 A - - -52.9 - - - - - - - 177.6 - 34.6 - 5 GLY 5 - - - - - - - - - - - 184.3 - - - 6 GLU 6 l - 182.0 - 184.7 - - - - - - 181.2 -.6 32.0 - +* +* 7 VAL 7 E B - - -60.2 - - - - - - - 175.5 -3.1 33.5 - * * 8 GLN 8 E B 57.2 - - 181.7 - - - - - - 184.1 - 32.3 - 9 PHE 9 E B - 179.7 - - - - - - - - 180.4 -2.6 35.9 - 10 MET 10 E B 61.6 - - 181.8 - - - - - - 180.8 - 33.6 - 11 LYS 11 E B 53.2 - - 170.2 - - - - - - 172.4 -2.1 34.8 - * * 12 PRO 12 E - - - - - -64.6 - - - - - 180.6 - 39.8 - +* +* 13 PHE 13 e B - 191.8 - - - - - - - - 184.4 -.5 35.7 - ** ** 14 ILE 14 t B - - -58.1 177.4 - - - - - - 185.4 -.7 34.4 - +* +* 15 SER 15 T A - 182.7 - - - - - - - - 176.0 -.7 32.9 - +* +* 16 GLU 16 T A - 180.2 - 182.9 - - - - - - 185.7 - 35.6 - 17 LYS 17 T a - 177.0 - - - - - - - - 184.6 -2.4 34.5 - 18 SER 18 T A 56.8 - - - - - - - - - 177.1 -2.8 33.2 - 19 SER 19 T A 50.9 - - - - - - - - - 181.2 - 35.8 - Residue-by-residue listing for refined_19 Page 2 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 20 LYS 20 T a 54.0 - - - - - - - - - 180.0 -1.2 32.4 - * * 21 SER 21 t B 52.1 - - - - - - - - - 177.6 -1.6 34.5 - 22 LEU 22 E B - 176.2 - - - - - - - - 178.4 -2.2 34.8 - 23 GLU 23 E B 63.9 - - - - - - - - - 182.2 -.6 32.3 - +* +* 24 ILE 24 e B - - -56.1 176.2 - - - - - - 182.4 -1.4 34.1 - 25 PRO 25 h - - - - - -51.3 - - - - - 182.1 - 38.4 - * * * 26 LEU 26 H A - - -61.6 178.7 - -60.5 -24.4 - - - 177.5 - 33.5 - * * 27 GLY 27 H - - - - - - -62.8 -36.1 - - - 178.3 - - - 28 PHE 28 H A - - -65.0 - - -80.7 -34.6 - - - 176.5 -1.5 32.5 - * * 29 ASN 29 H A - 181.2 - - - -61.7 -23.3 - - - 178.0 -1.7 34.9 - * * 30 GLU 30 h A - 181.9 - 179.9 - - - - - - 181.4 -1.2 34.6 - * * 31 TYR 31 T A - - -56.7 - - - - - - - 178.7 -1.4 34.5 - 32 PHE 32 t B - - -66.3 - - - - - - - 185.2 -1.6 32.9 - 33 PRO 33 - - - - - -76.3 - - - - - 178.8 - 38.9 - * * 34 ALA 34 S A - - - - - - - - - - 171.9 - 30.8 - * * 35 PRO 35 S - - - - - -75.7 - - - - - 184.5 - 38.3 - * * 36 PHE 36 B 56.0 - - - - - - - - - 175.7 -.8 33.6 - +* +* 37 PRO 37 - - - - - -62.6 - - - - - 180.9 - 39.3 - +* +* 38 ILE 38 e A - - -57.2 - - - - - - - 180.4 - 34.3 - 39 THR 39 E B - 174.7 - - - - - - - - 182.5 - 31.9 - 40 VAL 40 E B - 177.9 - - - - - - - - 175.3 -2.7 36.4 - 41 ASP 41 E B - - -68.9 - - - - - - - 186.7 -.5 31.2 - * ** ** 42 LEU 42 E B - 193.5 - - - - - - - - 180.8 -3.1 35.9 - * * 43 LEU 43 E B - - -64.1 - - - - - - - 176.8 -2.2 35.2 - 44 ASP 44 E B 84.1 - - - - - - - - - 177.6 -1.1 34.1 - * * * 45 TYR 45 e A 58.2 - - - - - - - - - 180.4 -1.6 33.4 - 46 SER 46 T A - - -51.7 - - - - - - - 180.0 - 34.7 - * * 47 GLY 47 t - - - - - - - - - - - 180.2 -1.6 - - 48 ARG 48 e B - 185.1 - 167.2 - - - - - - 187.0 - 34.0 - * * 49 SER 49 E B - - -52.9 - - - - - - - 171.4 - 35.5 - * * 50 TRP 50 E B - - -54.1 - - - - - - - 179.0 -1.8 37.1 - 51 THR 51 E B - - -61.3 - - - - - - - 187.9 - 33.0 - * * 52 VAL 52 E B - - -60.0 - - - - - - - 178.9 -2.2 32.2 - 53 ARG 53 E B - 195.2 - - - - - - - - 185.5 -3.0 37.2 - * * 54 MET 54 E B - 189.8 - - - - - - - - 185.7 -2.3 34.8 - 55 LYS 55 E B - - -65.9 - - - - - - - 169.0 -2.3 35.3 - +* +* Residue-by-residue listing for refined_19 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 ----------------------------------------------------------------------------------------------------------------------------------- 56 LYS 56 E B - - -73.3 189.7 - - - - - - 178.6 - 33.6 - 57 ARG 57 e b - 182.3 - 183.7 - - - - - - 179.5 -1.1 34.3 - * * 58 GLY 58 S - - - - - - - - - - - 182.2 - - - 59 GLU 59 S A 58.4 - - 173.6 - - - - - - 186.1 - 35.2 - * * 60 LYS 60 e B 57.8 - - 169.5 - - - - - - 176.1 - 34.2 - 61 VAL 61 E B - - -61.6 - - - - - - - 174.4 - 35.1 - 62 PHE 62 E B 57.2 - - - - - - - - - 180.1 -2.7 31.0 - 63 LEU 63 E B - 199.2 - - - - - - - - 188.1 -1.9 35.0 - * * 64 THR 64 e a - - -51.6 - - - - - - - 184.3 -2.9 33.6 - * * * 65 VAL 65 T B - 184.4 - - - - - - - - 181.0 - 34.1 - 66 GLY 66 h - - - - - - - - - - - 174.6 - - - 67 TRP 67 H A - 174.2 - - - -61.4 -32.6 - - - 180.0 - 34.7 - 68 GLU 68 H A 62.4 - - 178.5 - -70.4 -24.8 - - - 175.6 -.8 29.8 - * +* * +* 69 ASN 69 H A - - -67.6 - - -76.6 -30.9 - - - 179.3 -.6 32.9 - +* +* 70 PHE 70 H A - 171.6 - - - -73.2 -52.6 - - - 182.3 -1.5 34.8 - * * 71 VAL 71 H A 64.8 - - - - -56.8 -48.6 - - - 179.9 -3.2 33.0 - +* +* 72 LYS 72 H A - - -58.5 - - -71.8 -28.7 - - - 187.9 -1.5 32.5 - * * 73 ASP 73 H A - 178.9 - - - -77.3 -40.7 - - - 181.7 -1.3 29.2 - * * * * 74 ASN 74 H A - - -62.5 - - -93.1 -20.7 - - - 181.9 -2.0 31.6 - ** +* ** 75 ASN 75 h XX - 189.7 - - - - - - - - 176.3 -1.0 35.6 - **** * **** 76 LEU 76 l - - -69.0 - - - - - - - 173.4 - 23.5 - * +** +** 77 GLU 77 t B 54.7 - - 182.6 - - - - - - 176.8 - 33.8 - 78 ASP 78 T B 65.8 - - - - - - - - - 185.6 - 31.4 - 79 GLY 79 T - - - - - - - - - - - 175.4 - - - 80 LYS 80 e B - - -69.6 - - - - - - - 185.9 -1.7 32.6 - * * 81 TYR 81 E B - - -59.5 - - - - - - - 186.9 - 32.3 - * * 82 LEU 82 E B - 181.7 - - - - - - - - 175.9 -1.5 36.0 - 83 GLN 83 E B - - -71.4 184.0 - - - - - - 179.3 -1.9 32.6 - 84 PHE 84 E B - - -62.8 - - - - - - - 170.2 -2.0 36.3 - +* +* 85 ILE 85 E B - - -58.4 180.1 - - - - - - 185.6 -3.4 33.9 - +* +* 86 TYR 86 E B - 177.0 - - - - - - - - 175.2 -3.2 35.3 - +* +* 87 ASP 87 a 56.2 - - - - - - - - - 176.4 - 28.0 - +* +* 88 ARG 88 S a - - -58.9 191.1 - - - - - - 181.2 - 32.9 - 89 ASP 89 S b - 183.7 - - - - - - - - 184.4 - 35.2 - 90 ARG 90 e A - 182.8 - 186.7 - - - - - - 183.6 - 37.2 - 91 THR 91 E B - - -51.4 - - - - - - - 178.1 - 35.5 - * * Residue-by-residue listing for refined_19 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 - - -69.8 - - - - - - - 177.7 -1.1 34.3 - * * 93 TYR 93 E B - 184.0 - - - - - - - - 187.5 -1.6 34.8 - * * 94 VAL 94 E B - 187.6 - - - - - - - - 172.5 -3.4 36.0 - * +* +* 95 ILE 95 E B - 188.0 - - - - - - - - 183.0 -2.9 31.2 - * * 96 ILE 96 E B - - -55.4 - - - - - - - 177.2 - 35.3 - 97 TYR 97 e B - - -74.8 - - - - - - - 184.7 -2.6 29.4 - * * 98 GLY 98 T - - - - - - - - - - - 168.8 -.9 - - +* +* +* 99 HIS 99 t XX - 188.1 - - - - - - - - 181.2 -1.0 32.7 - **** * **** 100 ASN 100 B - 177.6 - - - - - - - - 183.9 -2.9 34.3 - * * 101 MET 101 A - 180.6 - 178.0 - - - - - - 179.6 - 33.5 - 102 CYS 102 - - - -55.0 - - - - - - - - - 34.8 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * * * ** +* +* ** +** **** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 59.2 183.2 -61.4 179.9 -66.1 -70.5 -33.2 - - - 180.1 -1.8 34.0 Standard deviations: 7.4 6.3 6.5 6.1 10.4 10.5 10.1 - - - 4.4 .8 2.4 Numbers of values: 19 33 36 22 5 12 12 0 0 0 101 58 95 0 KEY TO CODES: ------------ Regions of the Ramachandran plot Secondary structure (extended Kabsch/Sander) -------------------------------- -------------------------------------------- A - Core alpha B - residue in isolated beta-bridge a - Allowed alpha E - extended strand, participates in beta-ladder ~a - Generous alpha ** Generous G - 3-helix (3/10 helix) B - Core beta H - 4-helix (alpha-helix) b - Allowed beta I - 5-helix (pi-helix) ~b - Generous beta ** Generous S - bend L - Core left-handed alpha T - hydrogen-bonded turn l - Allowed left-handed alpha ~l - Generous left-handed alpha ** Generous e - extension of beta-strand p - Allowed epsilon g - extension of 3/10 helix ~p - Generous epsilon ** Generous h - extension of alpha-helix XX - Outside major areas **** Disallowed Residue-by-residue listing for refined_19 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 - 1.233 1.524 1.539 1.471 - 116.58 119.66 110.00 109.27 110.30 123.75 2 ALA 2 1.350 1.232 1.520 1.538 1.485 124.94 115.65 120.25 111.87 112.45 112.38 124.03 * * +* * +* 3 ASP 3 1.337 1.229 1.516 1.545 1.473 124.22 116.18 120.78 110.62 112.21 112.88 123.04 * * * 4 THR 4 1.327 1.241 1.539 1.545 1.465 122.40 115.88 121.38 110.22 110.73 109.97 122.72 5 GLY 5 1.310 1.235 1.493 - 1.419 120.62 115.37 120.30 - 112.29 - 124.31 * * +* +* 6 GLU 6 1.322 1.241 1.518 1.541 1.456 123.56 115.50 121.62 111.52 109.54 112.76 122.73 * * * 7 VAL 7 1.299 1.234 1.521 1.563 1.433 121.27 116.33 121.10 110.23 110.83 111.89 122.52 ** * ** 8 GLN 8 1.293 1.239 1.509 1.536 1.427 120.99 116.44 120.63 112.47 109.13 111.78 122.92 +** +* * +** 9 PHE 9 1.294 1.231 1.507 1.546 1.434 121.65 116.53 120.01 111.16 108.95 108.03 123.45 +** * * +** 10 MET 10 1.310 1.234 1.495 1.545 1.446 121.91 116.23 120.42 110.67 109.77 111.52 123.34 * * * 11 LYS 11 1.305 1.245 1.519 1.526 1.435 121.34 116.96 120.54 109.08 111.98 110.51 122.48 +* * +* 12 PRO 12 1.348 1.246 1.525 1.539 1.457 122.49 116.35 121.04 109.13 109.91 103.64 122.60 Residue-by-residue listing for refined_19 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 1.291 1.236 1.521 1.530 1.431 121.10 117.60 119.70 110.86 107.50 108.67 122.70 +** * * * +** 14 ILE 14 1.327 1.231 1.511 1.560 1.434 121.08 115.60 120.60 110.51 108.72 111.03 123.80 * * 15 SER 15 1.322 1.220 1.533 1.537 1.463 124.33 116.74 120.30 110.90 113.26 110.66 122.94 * * 16 GLU 16 1.302 1.231 1.526 1.533 1.437 122.15 116.24 121.15 109.32 109.39 109.81 122.60 +* * +* 17 LYS 17 1.319 1.245 1.493 1.536 1.448 119.95 115.68 120.45 110.99 111.19 109.46 123.71 +* +* 18 SER 18 1.313 1.219 1.520 1.520 1.429 122.02 115.89 120.62 112.12 111.88 109.64 123.49 * +* * +* 19 SER 19 1.324 1.230 1.522 1.519 1.436 123.42 116.23 121.00 110.05 111.01 108.31 122.77 * * * 20 LYS 20 1.318 1.231 1.510 1.528 1.447 120.42 115.42 121.25 112.88 113.20 109.53 123.33 * * 21 SER 21 1.287 1.201 1.513 1.531 1.448 121.79 116.83 120.65 110.46 111.69 109.68 122.52 +** * +** 22 LEU 22 1.287 1.226 1.491 1.526 1.447 120.77 116.79 119.86 109.14 108.88 111.32 123.35 +** +* +** 23 GLU 23 1.300 1.239 1.526 1.566 1.426 120.85 116.55 121.35 111.90 108.47 112.76 122.02 ** +* +* * ** 24 ILE 24 1.288 1.236 1.538 1.541 1.421 120.31 117.13 120.30 111.57 109.20 110.03 122.52 +** +* * +** 25 PRO 25 1.357 1.252 1.535 1.528 1.478 123.78 114.98 121.60 110.01 114.35 103.53 123.39 * * * * * 26 LEU 26 1.328 1.234 1.527 1.532 1.460 123.46 116.19 120.37 110.44 112.21 110.65 123.44 27 GLY 27 1.328 1.219 1.509 - 1.447 121.83 116.55 120.76 - 111.80 - 122.67 28 PHE 28 1.320 1.221 1.510 1.527 1.447 120.84 115.83 121.03 111.43 110.05 111.93 123.09 29 ASN 29 1.329 1.232 1.536 1.539 1.479 122.85 114.78 121.98 109.86 109.51 110.04 123.23 * * 30 GLU 30 1.314 1.231 1.528 1.525 1.441 123.82 115.83 121.18 111.63 110.74 108.51 122.96 * * * * 31 TYR 31 1.305 1.235 1.516 1.536 1.464 121.48 116.26 120.71 108.88 110.55 111.44 123.01 +* +* 32 PHE 32 1.320 1.232 1.526 1.546 1.447 121.22 117.48 120.31 111.10 110.10 111.87 122.20 33 PRO 33 1.342 1.240 1.528 1.526 1.470 123.19 116.46 120.50 110.49 112.71 102.74 123.03 34 ALA 34 1.335 1.234 1.546 1.527 1.460 122.18 120.19 119.11 112.53 112.17 112.08 120.70 * +* * * * +* 35 PRO 35 1.370 1.237 1.513 1.525 1.444 120.92 115.71 121.27 110.11 108.81 105.01 122.99 +* * * +* +* 36 PHE 36 1.282 1.245 1.523 1.536 1.401 122.05 116.80 120.69 111.77 111.85 109.74 122.45 *** +** *** 37 PRO 37 1.341 1.225 1.526 1.539 1.459 122.99 116.24 120.92 109.94 110.91 103.38 122.84 38 ILE 38 1.299 1.232 1.527 1.554 1.438 121.59 116.27 121.26 110.21 109.80 111.00 122.45 ** * ** 39 THR 39 1.306 1.239 1.516 1.563 1.434 121.51 114.48 121.53 111.66 111.32 112.53 123.98 +* * * +* 40 VAL 40 1.297 1.231 1.537 1.587 1.448 125.17 118.70 119.53 109.28 106.45 109.93 121.76 ** +* +* * +* ** 41 ASP 41 1.303 1.240 1.492 1.534 1.447 120.17 116.09 120.63 112.41 108.88 113.40 123.27 +* +* * +* +* 42 LEU 42 1.299 1.240 1.520 1.530 1.428 121.34 115.92 120.56 110.36 109.55 108.46 123.50 ** +* * ** Residue-by-residue listing for refined_19 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 ----------------------------------------------------------------------------------------------------------------------------------- 43 LEU 43 1.321 1.222 1.515 1.559 1.454 122.61 117.13 120.22 108.28 109.58 111.64 122.64 * * 44 ASP 44 1.303 1.229 1.512 1.545 1.455 121.42 116.16 120.08 108.89 108.06 112.94 123.75 +* * * +* 45 TYR 45 1.313 1.231 1.559 1.550 1.472 124.13 117.80 119.99 110.48 113.62 110.23 122.20 * +* * +* 46 SER 46 1.331 1.238 1.538 1.520 1.456 121.29 116.42 120.85 109.85 110.80 109.91 122.73 47 GLY 47 1.318 1.235 1.513 - 1.445 120.96 116.18 120.98 - 112.21 - 122.84 48 ARG 48 1.311 1.232 1.520 1.522 1.444 122.05 117.88 119.82 113.70 107.94 108.11 122.26 * +* * * +* 49 SER 49 1.311 1.229 1.527 1.525 1.446 119.59 114.80 121.52 109.29 113.45 108.72 123.64 * * * * 50 TRP 50 1.307 1.234 1.522 1.521 1.420 124.96 117.84 119.89 109.17 106.68 108.30 122.25 +* +* +* +* * +* 51 THR 51 1.296 1.234 1.519 1.541 1.439 120.53 115.81 121.29 111.93 108.99 111.30 122.90 ** * ** 52 VAL 52 1.305 1.236 1.520 1.556 1.426 121.36 114.46 122.00 110.88 113.03 112.08 123.52 +* +* +* 53 ARG 53 1.294 1.245 1.525 1.526 1.431 123.94 117.11 119.83 109.47 105.77 107.98 123.05 +** * * +* * +** 54 MET 54 1.293 1.235 1.507 1.544 1.456 122.04 117.25 120.02 112.43 107.76 108.48 122.67 +** * * * +** 55 LYS 55 1.324 1.236 1.535 1.549 1.448 120.21 114.99 121.74 108.91 113.66 109.50 123.27 56 LYS 56 1.324 1.242 1.483 1.504 1.442 122.83 114.85 121.07 107.55 109.26 114.32 124.07 ** * * ** ** 57 ARG 57 1.264 1.233 1.515 1.529 1.428 122.71 116.65 120.75 110.93 108.54 110.55 122.54 *4.6* +* *4.6* 58 GLY 58 1.296 1.236 1.491 - 1.429 119.39 115.90 120.68 - 112.42 - 123.43 ** * * ** 59 GLU 59 1.302 1.246 1.523 1.531 1.443 122.02 116.53 120.59 108.91 111.36 110.21 122.87 +* +* 60 LYS 60 1.318 1.235 1.508 1.524 1.432 121.55 114.44 121.37 108.85 112.78 111.34 124.19 * * 61 VAL 61 1.316 1.244 1.521 1.567 1.435 123.07 116.35 120.78 108.48 109.29 111.92 122.82 * * * 62 PHE 62 1.290 1.235 1.501 1.549 1.423 120.99 116.34 120.92 112.70 110.09 113.10 122.72 +** * +* * +* +** 63 LEU 63 1.285 1.231 1.528 1.516 1.436 120.58 118.34 119.38 111.17 106.42 109.37 122.27 *** * * +* *** 64 THR 64 1.315 1.235 1.559 1.550 1.457 119.64 116.51 120.97 110.88 114.11 109.49 122.49 +* * * * +* 65 VAL 65 1.319 1.220 1.507 1.554 1.462 122.84 116.96 120.06 110.60 109.42 110.98 122.83 66 GLY 66 1.311 1.225 1.479 - 1.440 120.56 115.25 121.13 - 110.90 - 123.61 * ** ** 67 TRP 67 1.320 1.229 1.504 1.534 1.431 122.44 115.22 121.42 109.91 108.47 110.97 123.29 * * 68 GLU 68 1.319 1.220 1.541 1.527 1.434 120.25 116.02 121.58 113.47 110.53 113.34 122.40 * +* +* +* 69 ASN 69 1.319 1.193 1.495 1.546 1.463 122.37 115.83 120.70 110.63 109.47 112.54 123.41 +* * * +* 70 PHE 70 1.307 1.239 1.503 1.541 1.449 123.25 115.23 120.64 110.07 110.17 110.23 124.11 +* * +* 71 VAL 71 1.331 1.216 1.523 1.578 1.440 122.39 115.89 121.39 111.23 110.35 111.92 122.68 * * Residue-by-residue listing for refined_19 Page 8 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 72 LYS 72 1.294 1.222 1.528 1.535 1.434 121.07 118.00 119.90 110.99 112.16 111.65 122.08 ** * ** 73 ASP 73 1.325 1.233 1.523 1.521 1.476 119.07 119.59 119.18 112.14 116.80 112.27 121.21 * +* * +* * * +* 74 ASN 74 1.312 1.230 1.511 1.550 1.469 117.04 115.44 119.59 110.14 111.75 113.95 124.96 * +** ** * +** 75 ASN 75 1.353 1.220 1.505 1.557 1.514 126.21 113.53 121.57 105.90 106.29 113.90 124.82 +* * +** +** * ** +* +* * +** 76 LEU 76 1.318 1.231 1.516 1.513 1.463 125.19 116.49 121.06 113.47 118.18 116.21 122.11 +* +* ** *** *** 77 GLU 77 1.278 1.250 1.501 1.508 1.441 120.45 116.68 120.01 110.44 109.27 111.18 123.30 +*** * * +*** 78 ASP 78 1.321 1.234 1.522 1.551 1.465 120.15 115.41 121.15 111.31 109.48 113.98 123.41 * ** ** 79 GLY 79 1.299 1.225 1.498 - 1.435 121.87 115.06 121.52 - 108.77 - 123.41 ** * * * ** 80 LYS 80 1.316 1.239 1.515 1.556 1.440 122.04 117.48 120.04 111.74 108.21 112.47 122.48 * * * * 81 TYR 81 1.307 1.243 1.495 1.531 1.442 120.27 115.68 120.53 112.24 110.52 111.36 123.80 +* * * +* 82 LEU 82 1.305 1.242 1.519 1.528 1.429 121.98 115.62 120.87 109.88 111.28 108.29 123.51 +* +* * +* 83 GLN 83 1.312 1.238 1.505 1.527 1.446 122.84 115.50 120.96 109.92 111.23 112.86 123.53 * * * 84 PHE 84 1.304 1.233 1.498 1.540 1.444 122.75 116.72 120.04 106.74 109.44 111.51 123.23 +* * +* +* 85 ILE 85 1.297 1.247 1.515 1.556 1.425 120.70 115.66 121.17 110.63 105.92 112.53 123.16 ** +* +* ** 86 TYR 86 1.292 1.226 1.498 1.548 1.429 122.27 117.19 120.56 110.62 110.03 109.15 122.24 +** * +* +** 87 ASP 87 1.293 1.232 1.510 1.552 1.418 118.69 118.34 119.05 115.00 110.25 114.70 122.59 +** * ** +* * * +** ** +** 88 ARG 88 1.315 1.237 1.513 1.554 1.462 121.92 115.30 121.42 110.79 109.45 112.38 123.23 * * * * 89 ASP 89 1.311 1.230 1.541 1.558 1.418 123.23 115.93 120.85 112.09 108.25 108.33 123.15 * * ** * * * ** 90 ARG 90 1.274 1.217 1.535 1.546 1.447 124.92 116.54 121.45 109.53 109.25 107.37 122.01 +*** +* +* +*** 91 THR 91 1.298 1.243 1.541 1.541 1.441 121.21 115.98 120.84 109.83 110.69 109.14 123.15 ** * ** 92 PHE 92 1.327 1.237 1.522 1.539 1.459 122.39 116.02 120.56 109.14 110.77 111.51 123.42 93 TYR 93 1.317 1.229 1.530 1.537 1.451 122.66 116.75 120.37 111.43 107.72 109.22 122.86 * * 94 VAL 94 1.312 1.239 1.531 1.556 1.460 121.93 115.76 121.15 107.90 112.32 109.97 123.09 * * 95 ILE 95 1.317 1.238 1.551 1.597 1.434 122.44 115.31 121.65 114.49 107.59 112.30 122.94 * ** * ** * ** 96 ILE 96 1.319 1.240 1.509 1.594 1.458 123.19 116.90 120.32 107.98 108.33 112.53 122.78 +* * +* 97 TYR 97 1.306 1.224 1.491 1.513 1.427 120.00 111.76 122.71 113.46 111.82 113.39 125.53 +* +* +* ** * +* +* +* ** 98 GLY 98 1.278 1.226 1.484 - 1.416 126.64 112.98 121.65 - 103.58 - 125.31 +*** +* ** +*** +* *** * +*** 99 HIS 99 1.347 1.225 1.538 1.540 1.474 126.60 116.65 120.51 111.83 114.53 109.44 122.83 * +** * +** Residue-by-residue listing for refined_19 Page 9 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 100 ASN 100 1.291 1.236 1.506 1.541 1.437 123.16 116.51 120.06 111.59 107.99 110.14 123.42 +** * * +** 101 MET 101 1.317 1.238 1.525 1.533 1.457 122.33 116.56 120.85 110.96 111.61 110.44 122.58 102 CYS 102 1.306 - 1.524 1.524 1.437 121.00 - - 110.43 109.47 109.83 - +* * +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *4.6* +* ** ** +** +*** ** * +** *** *** +* *4.6* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_19 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 1.264 1.353 1.310 .016 *4.6* +* * C-N (Pro) 1.341 .016 5 1.341 1.370 1.351 .011 +* C-O C-O 1.231 .020 101 1.193 1.252 1.233 .009 +* * CA-C CH1E-C (except Gly) 1.525 .021 95 1.483 1.559 1.519 .015 ** +* CH2G*-C (Gly) 1.516 .018 7 1.479 1.513 1.495 .012 ** * CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.527 1.538 1.533 .006 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.541 1.597 1.561 .017 ** CH1E-CH2E (the rest) 1.530 .020 75 1.504 1.566 1.535 .012 * +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.401 1.514 1.446 .017 +** +** NH1-CH2G* (Gly) 1.451 .016 7 1.416 1.447 1.433 .011 ** * N-CH1E (Pro) 1.466 .015 5 1.444 1.478 1.461 .012 * ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_19 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 89 111.76 120.19 116.29 1.17 ** +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 112.98 116.55 115.33 1.08 +* CH1E-C-N (Pro) 116.9 1.5 5 114.98 116.46 115.95 .55 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.70 125.53 123.06 .76 * +* O-C-N (Pro) 122.0 1.4 5 122.60 123.39 122.97 .26 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 117.04 126.60 121.99 1.62 +** +** C-NH1-CH2G* (Gly) 120.6 1.7 7 119.39 126.64 121.70 2.16 +*** C-N-CH1E (Pro) 122.6 5.0 5 120.92 123.78 122.67 .97 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 119.05 122.71 120.69 .68 * * CH2G*-C-O (Gly) 120.8 2.1 7 120.30 121.65 121.00 .44 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 111.87 112.53 112.20 .33 * * CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 107.90 114.49 110.47 1.50 ** CH2E-CH1E-C (the rest) 110.1 1.9 75 105.90 115.00 110.64 1.56 ** +** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 105.77 118.18 110.25 2.20 +* ** NH1-CH2G*-C (Gly) 112.5 2.9 7 103.58 112.42 110.28 2.98 *** N-CH1E-C (Pro) 111.8 2.5 5 108.81 114.35 111.34 1.98 * * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 112.08 112.38 112.23 .15 * * * NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 109.14 112.53 111.14 1.11 * N-CH1E-CH2E (Pro) 103.0 1.1 5 102.74 105.01 103.66 .74 +* NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.37 116.21 110.87 1.92 +* *** ------------------------------------------------------------------------------------------------------------- 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_19 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] 75 85.2% Residues in additional allowed regions [a,b,l,p] 10 11.4% Residues in generously allowed regions [~a,~b,~l,~p] 1 1.1% 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 85.2 83.8 10.0 .1 Inside b. Omega angle st dev 101 4.4 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 2.4 3.1 1.6 -.5 Inside e. H-bond energy st dev 58 .8 .8 .2 .1 Inside f. Overall G-factor 102 -.1 -.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 7.4 18.1 6.5 -1.7 BETTER b. Chi-1 trans st dev 33 6.3 19.0 5.3 -2.4 BETTER c. Chi-1 gauche plus st dev 36 6.5 17.5 4.9 -2.3 BETTER d. Chi-1 pooled st dev 88 7.7 18.2 4.8 -2.1 BETTER e. Chi-2 trans st dev 22 6.1 20.4 5.0 -2.9 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% 85.2 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 8.4 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .87 2 Residue-by-residue listing for refined_19 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.63 Chi1-chi2 distribution -.29 Chi1 only -.26 Chi3 & chi4 .52 Omega -.25 ------ -.28 ===== Main-chain covalent forces:- Main-chain bond lengths -.12 Main-chain bond angles .27 ------ .11 ===== OVERALL AVERAGE -.15 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.