Residue-by-residue listing for refined_16 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 - - - -60.5 176.9 - - - - - - 180.5 - 34.9 - 2 ALA 2 b - - - - - - - - - - 181.6 - 32.1 - 3 ASP 3 B - - -71.5 - - - - - - - 177.1 -1.7 32.0 - 4 THR 4 A - - -52.4 - - - - - - - 180.2 -.6 35.3 - +* +* 5 GLY 5 S - - - - - - - - - - - 178.6 - - - 6 GLU 6 S B 55.9 - - - - - - - - - 181.8 -.5 30.6 - ** ** 7 VAL 7 E B - - -61.0 - - - - - - - 180.1 -1.8 33.8 - 8 GLN 8 E B 55.7 - - 172.5 - - - - - - 174.2 - 34.9 - * * 9 PHE 9 E B 59.1 - - - - - - - - - 185.3 -1.9 31.9 - 10 MET 10 E B 58.3 - - - - - - - - - 184.9 - 33.0 - 11 LYS 11 E B - 181.0 - 180.2 - - - - - - 169.2 -2.5 36.0 - +* +* 12 PRO 12 E - - - - - -76.0 - - - - - 187.9 - 39.2 - * +* +* 13 PHE 13 e B - 196.7 - - - - - - - - 190.2 -1.9 31.9 - +* +* 14 ILE 14 t B - - -60.1 177.7 - - - - - - 187.6 - 35.9 - * * 15 SER 15 T A - 191.6 - - - - - - - - 177.4 - 34.0 - 16 GLU 16 T A - 174.5 - 185.4 - - - - - - 180.9 - 36.8 - 17 LYS 17 T A - 184.3 - - - - - - - - 180.4 -.9 34.3 - +* +* 18 SER 18 T A - 180.9 - - - - - - - - 175.7 -3.2 34.1 - +* +* 19 SER 19 T A 52.4 - - - - - - - - - 179.2 - 34.7 - Residue-by-residue listing for refined_16 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 - 180.7 - 182.1 - - - - - - 191.3 -1.4 34.7 - +* +* 21 SER 21 t B 52.0 - - - - - - - - - 179.3 -1.6 36.0 - 22 LEU 22 E B - 198.1 - 177.5 - - - - - - 183.8 -2.3 33.7 - 23 GLU 23 E B - 187.3 - - - - - - - - 180.4 - 37.5 - * * 24 ILE 24 e B - - -59.6 - - - - - - - 176.3 -.9 35.3 - * * 25 PRO 25 h - - - - - -65.3 - - - - - 184.6 - 38.8 - * * 26 LEU 26 H A - 190.5 - 168.6 - -61.4 -39.4 - - - 181.1 - 33.6 - 27 GLY 27 H - - - - - - -60.0 -36.3 - - - 179.4 - - - 28 PHE 28 H A - - -66.5 - - -88.2 -24.2 - - - 178.9 -.6 32.5 - +* * +* +* 29 ASN 29 H A - 186.0 - - - -67.5 -23.3 - - - 176.9 -2.0 33.3 - * * 30 GLU 30 h A - 185.3 - - - - - - - - 179.6 -1.3 35.1 - 31 TYR 31 T A - - -70.0 - - - - - - - 183.4 -1.4 33.1 - 32 PHE 32 t b 54.1 - - - - - - - - - 170.1 -1.3 29.8 - +* * * +* 33 PRO 33 - - - - - -87.0 - - - - - 182.6 - 39.2 - +* +* +* 34 ALA 34 B - - - - - - - - - - 169.5 - 35.3 - +* +* 35 PRO 35 S - - - - - -59.8 - - - - - 187.1 - 39.6 - * +* +* 36 PHE 36 B 56.3 - - - - - - - - - 182.0 - 30.5 - 37 PRO 37 - - - - - -79.2 - - - - - 175.9 - 39.3 - * +* +* 38 ILE 38 S A - - -60.1 - - - - - - - 179.9 - 33.2 - 39 THR 39 B 47.9 - - - - - - - - - 174.0 - 34.1 - * * * 40 VAL 40 E B - - -64.8 - - - - - - - 185.9 -2.8 32.6 - * * 41 ASP 41 E B - - -64.1 - - - - - - - 175.4 -1.1 33.1 - * * 42 LEU 42 E B - - -59.2 185.1 - - - - - - 176.4 -3.4 35.3 - +* +* 43 LEU 43 E B - - -68.5 - - - - - - - 182.2 -2.9 34.0 - * * 44 ASP 44 E B - 175.6 - - - - - - - - 181.1 -2.9 33.9 - * * 45 TYR 45 e A - 180.6 - - - - - - - - 180.8 -2.0 35.3 - 46 SER 46 T A 60.2 - - - - - - - - - 179.9 - 32.8 - 47 GLY 47 t - - - - - - - - - - - 179.4 -1.9 - - 48 ARG 48 e B - - -68.8 - - - - - - - 178.4 - 32.1 - 49 SER 49 E B 52.8 - - - - - - - - - 177.9 - 33.9 - 50 TRP 50 E B - - -69.1 - - - - - - - 174.3 -2.8 34.8 - * * 51 THR 51 E B - - -58.1 - - - - - - - 187.7 - 33.7 - * * 52 VAL 52 E B - - -59.6 - - - - - - - 181.3 -2.7 33.5 - 53 ARG 53 e B - 185.9 - 170.6 - - - - - - 185.0 -3.3 33.7 - +* +* 54 MET 54 E B - 170.3 - 182.7 - - - - - - 182.0 -.6 37.3 - +* +* Residue-by-residue listing for refined_16 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 - - -71.7 180.5 - - - - - - 173.3 -2.3 34.8 - * * 56 LYS 56 E B - - -82.0 181.4 - - - - - - 179.2 - 32.4 - * * 57 ARG 57 E b - 180.1 - 172.0 - - - - - - 184.1 -2.1 33.2 - 58 GLY 58 T - - - - - - - - - - - 179.2 - - - 59 GLU 59 T A - - -64.5 - - - - - - - 188.1 -.6 35.4 - * +* +* 60 LYS 60 E B - 180.3 - 191.9 - - - - - - 169.9 -.6 37.0 - +* +* +* 61 VAL 61 E B - 172.9 - - - - - - - - 179.9 - 35.2 - 62 PHE 62 E B - 188.1 - - - - - - - - 180.0 -3.4 35.5 - +* +* 63 LEU 63 E B - - -64.0 - - - - - - - 184.1 -2.5 33.5 - 64 THR 64 e a 51.3 - - - - - - - - - 181.0 -1.2 34.2 - * * 65 VAL 65 S B - 182.3 - - - - - - - - 175.3 - 34.7 - 66 GLY 66 h - - - - - - - - - - - 178.4 - - - 67 TRP 67 H A - 170.5 - - - -62.7 -23.3 - - - 181.7 - 33.3 - * * 68 GLU 68 H A 80.5 - - 185.4 - -72.9 -30.1 - - - 179.2 -.7 32.8 - * +* +* 69 ASN 69 H A - - -61.7 - - -65.3 -32.6 - - - 180.6 -.8 34.2 - +* +* 70 PHE 70 H A - 182.3 - - - -72.5 -52.7 - - - 183.5 -1.1 36.1 - * * * 71 VAL 71 H A 75.9 - - - - -65.2 -41.8 - - - 180.2 -2.5 33.8 - 72 LYS 72 H A - 183.4 - - - -71.5 -38.2 - - - 184.6 -3.0 34.7 - * * 73 ASP 73 H A - 187.3 - - - -72.2 -38.4 - - - 175.6 -1.9 31.4 - 74 ASN 74 H A - - -71.1 - - -88.4 -13.6 - - - 185.2 -2.1 33.8 - +* ** ** 75 ASN 75 h l - 180.6 - - - - - - - - 185.8 -.8 32.0 - * +* +* 76 LEU 76 t B - - -58.1 177.3 - - - - - - 178.4 -2.1 34.9 - 77 GLU 77 t B - - -53.9 176.4 - - - - - - 171.5 - 36.7 - * * 78 ASP 78 T B 64.5 - - - - - - - - - 183.2 - 31.3 - 79 GLY 79 T - - - - - - - - - - - 177.0 -.6 - - +* +* 80 LYS 80 e B 49.3 - - - - - - - - - 184.5 -1.1 29.5 - * * * 81 TYR 81 E B - 176.1 - - - - - - - - 185.8 -2.7 35.0 - * * 82 LEU 82 E B - - -58.7 - - - - - - - 172.1 -2.6 35.8 - * * 83 GLN 83 E B - 175.6 - 183.0 - - - - - - 182.8 -2.2 35.5 - 84 PHE 84 E B - - -60.5 - - - - - - - 175.9 -3.4 35.2 - +* +* 85 ILE 85 E B - - -62.6 - - - - - - - 182.2 -3.2 33.3 - +* +* 86 TYR 86 E B - 187.1 - - - - - - - - 185.1 -3.3 35.9 - +* +* 87 ASP 87 e A - - -60.3 - - - - - - - 185.4 -1.2 36.1 - * * 88 ARG 88 S l - 184.5 - - - - - - - - 179.1 - 32.6 - 89 ASP 89 S b - 186.2 - - - - - - - - 177.6 - 36.9 - Residue-by-residue listing for refined_16 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 ----------------------------------------------------------------------------------------------------------------------------------- 90 ARG 90 e A 58.5 - - 178.5 - - - - - - 182.3 - 34.7 - 91 THR 91 E B - - -55.0 - - - - - - - 177.3 - 36.1 - 92 PHE 92 E B - - -60.3 - - - - - - - 176.2 -2.3 35.9 - 93 TYR 93 E B - 184.2 - - - - - - - - 186.0 -2.8 33.2 - * * 94 VAL 94 E B - 184.3 - - - - - - - - 172.6 -3.6 35.3 - * ** ** 95 ILE 95 E B - - -59.8 180.4 - - - - - - 183.7 -3.2 33.4 - +* +* 96 ILE 96 E B - 177.1 - 179.7 - - - - - - 173.1 -.6 33.2 - * +* +* 97 TYR 97 E B - - -53.1 - - - - - - - 185.9 -3.4 36.1 - * +* +* 98 GLY 98 T - - - - - - - - - - - 175.0 -.7 - - +* +* 99 HIS 99 t b - 183.7 - - - - - - - - 187.1 -.6 35.2 - * +* +* 100 ASN 100 B 66.2 - - - - - - - - - 176.6 -.9 34.4 - +* +* 101 MET 101 B - 181.5 - 178.5 - - - - - - 183.2 - 34.3 - 102 CYS 102 - - - -55.9 - - - - - - - - - 34.5 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: * * +* +* ** +* ** +* ** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 58.4 182.7 -62.6 179.3 -73.5 -70.6 -32.8 - - - 180.2 -1.9 34.4 Standard deviations: 8.7 6.3 6.3 5.3 10.9 9.4 10.5 - - - 4.7 1.0 2.0 Numbers of values: 18 36 34 23 5 12 12 0 0 0 101 63 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_16 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 - 1.241 1.507 1.536 1.463 - 116.73 120.61 109.14 109.21 111.05 122.61 2 ALA 2 1.310 1.236 1.513 1.523 1.439 120.57 115.33 121.48 111.82 110.80 111.86 123.14 * * * 3 ASP 3 1.307 1.233 1.495 1.541 1.437 122.22 114.99 121.65 111.23 111.32 112.60 123.26 +* * * * +* 4 THR 4 1.298 1.241 1.535 1.546 1.435 122.66 114.97 121.91 110.60 108.43 109.38 123.11 ** * * ** 5 GLY 5 1.313 1.239 1.485 - 1.427 121.24 115.63 120.60 - 110.65 - 123.77 * +* +* +* 6 GLU 6 1.288 1.248 1.524 1.559 1.432 121.84 114.73 122.06 112.96 110.70 113.16 123.18 +** * * +* +* +** 7 VAL 7 1.302 1.232 1.511 1.566 1.434 122.68 116.84 120.48 110.31 109.20 112.00 122.65 +* * +* 8 GLN 8 1.294 1.237 1.510 1.515 1.407 121.30 115.33 120.96 109.37 111.27 110.41 123.71 ** +** +** 9 PHE 9 1.300 1.231 1.510 1.553 1.440 122.99 117.13 120.13 112.63 108.30 112.60 122.73 ** * * * * ** 10 MET 10 1.298 1.231 1.510 1.547 1.446 121.37 116.41 120.87 111.17 110.92 111.41 122.72 ** ** 11 LYS 11 1.308 1.233 1.532 1.541 1.438 121.09 117.83 120.25 109.47 111.73 108.61 121.87 +* * * +* Residue-by-residue listing for refined_16 Page 6 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 12 PRO 12 1.347 1.241 1.519 1.540 1.462 122.45 118.55 119.91 109.94 107.25 104.11 121.53 * +* * +* 13 PHE 13 1.299 1.255 1.533 1.533 1.429 118.01 114.63 121.56 114.13 111.86 109.41 123.67 ** * +* ** ** ** 14 ILE 14 1.324 1.226 1.520 1.557 1.437 124.45 115.94 120.52 110.69 109.83 108.31 123.53 * +* +* +* 15 SER 15 1.327 1.210 1.526 1.537 1.456 123.36 115.60 121.05 110.45 110.77 110.62 123.34 * * 16 GLU 16 1.313 1.232 1.523 1.521 1.449 123.79 116.10 121.18 109.04 110.26 107.99 122.71 * * * * 17 LYS 17 1.309 1.233 1.516 1.530 1.439 121.14 115.52 120.86 111.81 109.74 109.17 123.53 * * * 18 SER 18 1.327 1.217 1.521 1.549 1.455 123.21 116.38 120.36 110.93 110.94 110.09 123.26 19 SER 19 1.314 1.233 1.526 1.533 1.435 122.72 115.95 121.25 111.16 110.00 109.12 122.79 * * * 20 LYS 20 1.322 1.226 1.526 1.542 1.441 120.43 116.31 120.64 109.93 112.22 109.87 122.99 21 SER 21 1.305 1.227 1.535 1.513 1.442 121.43 116.49 120.71 110.45 113.38 106.73 122.79 +* ** ** 22 LEU 22 1.325 1.244 1.531 1.559 1.448 121.57 115.21 120.92 111.79 107.46 110.95 123.86 * * * 23 GLU 23 1.306 1.242 1.541 1.536 1.446 123.93 117.01 120.23 109.69 108.73 106.72 122.75 +* * ** ** 24 ILE 24 1.316 1.228 1.529 1.565 1.460 121.67 118.51 119.93 108.37 109.60 111.44 121.55 * * 25 PRO 25 1.347 1.245 1.533 1.535 1.460 121.55 116.22 120.58 109.94 110.08 104.05 123.19 26 LEU 26 1.322 1.237 1.538 1.560 1.453 123.03 116.22 120.52 113.23 110.93 108.54 123.21 +* +* * +* 27 GLY 27 1.324 1.234 1.516 - 1.456 121.76 116.76 120.59 - 113.14 - 122.63 28 PHE 28 1.317 1.229 1.513 1.525 1.442 120.87 116.12 120.92 111.39 111.18 111.65 122.93 29 ASN 29 1.324 1.231 1.527 1.540 1.461 121.95 115.52 121.22 110.70 109.93 111.55 123.25 30 GLU 30 1.326 1.228 1.551 1.537 1.458 123.30 116.56 121.21 110.03 110.37 109.32 122.22 * * 31 TYR 31 1.326 1.233 1.509 1.530 1.456 121.46 117.08 120.32 109.76 112.26 111.93 122.58 32 PHE 32 1.310 1.236 1.535 1.553 1.437 120.05 117.48 121.40 112.98 114.71 112.12 120.92 * * * +* * * +* 33 PRO 33 1.341 1.245 1.507 1.520 1.428 121.74 115.14 121.59 109.38 109.70 104.38 123.26 +** * * +** 34 ALA 34 1.267 1.244 1.503 1.532 1.431 122.43 118.38 119.19 110.09 109.12 109.77 122.42 **** * * * **** 35 PRO 35 1.346 1.243 1.518 1.529 1.457 121.66 117.98 119.36 109.66 107.29 103.51 122.65 +* +* 36 PHE 36 1.315 1.241 1.529 1.531 1.403 120.70 115.31 121.51 114.07 112.68 111.20 123.11 +** ** +** 37 PRO 37 1.341 1.227 1.515 1.534 1.452 124.11 116.06 121.38 110.06 112.28 103.04 122.52 38 ILE 38 1.298 1.216 1.518 1.555 1.429 120.28 116.70 120.70 110.93 108.97 112.27 122.57 ** +* ** 39 THR 39 1.317 1.241 1.532 1.555 1.446 121.21 115.22 120.97 109.30 112.37 111.26 123.80 40 VAL 40 1.318 1.244 1.522 1.565 1.456 125.08 117.70 119.95 110.35 107.67 114.01 122.34 +* * * +* 41 ASP 41 1.304 1.238 1.511 1.537 1.455 120.42 115.41 121.17 109.99 113.06 111.51 123.42 +* +* 42 LEU 42 1.318 1.243 1.508 1.543 1.445 122.59 116.31 120.41 107.48 108.51 112.56 123.28 * * * 43 LEU 43 1.294 1.226 1.504 1.552 1.441 122.12 117.15 119.86 110.18 108.29 111.94 122.99 ** * * ** Residue-by-residue listing for refined_16 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 ----------------------------------------------------------------------------------------------------------------------------------- 44 ASP 44 1.301 1.238 1.502 1.534 1.451 120.99 113.90 121.24 109.93 111.49 111.05 124.85 +* * * * +* 45 TYR 45 1.313 1.241 1.552 1.540 1.458 126.89 117.88 120.01 111.03 113.72 107.17 122.12 * * +** +* +** 46 SER 46 1.327 1.243 1.539 1.531 1.456 120.64 116.93 120.43 110.85 112.10 111.27 122.62 47 GLY 47 1.331 1.227 1.523 - 1.449 120.16 118.00 120.06 - 114.17 - 121.94 48 ARG 48 1.326 1.234 1.511 1.530 1.463 119.97 115.69 120.94 108.56 111.36 114.83 123.36 +** +** 49 SER 49 1.303 1.235 1.538 1.535 1.437 122.13 116.26 120.67 111.55 110.80 109.63 123.05 +* * +* 50 TRP 50 1.318 1.235 1.510 1.547 1.466 122.90 116.66 120.51 107.78 110.07 112.36 122.81 * * * 51 THR 51 1.294 1.233 1.525 1.534 1.429 121.43 115.74 121.19 111.26 107.64 111.30 123.06 ** +* * ** 52 VAL 52 1.297 1.236 1.515 1.547 1.446 122.84 116.44 120.47 110.15 111.59 111.44 123.09 ** ** 53 ARG 53 1.308 1.236 1.525 1.529 1.429 121.11 114.23 121.79 111.79 109.79 110.12 123.97 * +* +* 54 MET 54 1.303 1.207 1.513 1.539 1.447 124.84 117.71 119.92 110.07 109.09 106.64 122.37 +* * +* ** ** 55 LYS 55 1.310 1.221 1.513 1.498 1.432 120.92 116.16 120.84 109.15 113.39 109.77 122.99 * +* * +* 56 LYS 56 1.314 1.239 1.480 1.500 1.431 122.89 114.09 121.61 109.09 110.83 114.02 124.28 * ** * * * ** ** 57 ARG 57 1.259 1.230 1.502 1.534 1.431 123.47 115.19 121.20 112.24 108.24 110.97 123.53 *5.0* * * * * *5.0* 58 GLY 58 1.303 1.246 1.508 - 1.423 121.26 116.37 120.31 - 110.24 - 123.32 +* +* +* 59 GLU 59 1.311 1.231 1.523 1.553 1.460 122.91 115.88 121.13 107.89 110.06 111.48 122.97 * * * * 60 LYS 60 1.306 1.246 1.536 1.537 1.441 122.05 114.84 121.55 108.72 112.27 107.74 123.58 +* +* +* 61 VAL 61 1.324 1.227 1.520 1.554 1.439 123.22 116.65 120.47 108.23 107.86 112.12 122.88 * * 62 PHE 62 1.284 1.242 1.514 1.533 1.417 121.60 116.69 120.54 111.74 107.55 108.27 122.73 *** ** * * *** 63 LEU 63 1.304 1.214 1.486 1.548 1.449 120.41 116.72 119.90 109.80 108.06 113.19 123.38 +* +* * +* +* 64 THR 64 1.291 1.221 1.533 1.546 1.433 121.58 115.26 121.62 110.72 112.23 109.69 123.12 +** * * +** 65 VAL 65 1.289 1.234 1.526 1.562 1.442 123.63 117.22 120.46 109.93 109.87 110.75 122.28 +** * +** 66 GLY 66 1.311 1.225 1.474 - 1.430 119.11 116.25 120.52 - 113.61 - 123.23 * ** * ** 67 TRP 67 1.315 1.243 1.512 1.536 1.447 121.23 115.62 121.41 111.21 109.80 111.26 122.85 * * 68 GLU 68 1.314 1.193 1.514 1.526 1.431 119.10 116.06 120.72 110.85 108.21 112.85 123.13 * +* * * * * +* 69 ASN 69 1.330 1.194 1.498 1.549 1.453 122.61 115.28 120.94 109.83 109.21 111.70 123.72 +* * +* 70 PHE 70 1.307 1.238 1.521 1.555 1.448 124.23 115.40 121.20 110.13 108.92 108.65 123.35 +* * * * +* 71 VAL 71 1.327 1.213 1.524 1.576 1.450 121.99 115.08 121.44 110.56 110.14 111.44 123.48 * * Residue-by-residue listing for refined_16 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 1.295 1.232 1.536 1.521 1.418 124.19 117.41 120.37 111.97 112.42 107.53 122.22 ** ** * +* ** 73 ASP 73 1.332 1.238 1.527 1.531 1.480 120.13 116.84 120.45 111.81 112.25 111.98 122.70 * * 74 ASN 74 1.324 1.233 1.518 1.548 1.477 121.07 115.52 120.46 108.55 110.80 112.72 124.01 * * 75 ASN 75 1.335 1.224 1.526 1.532 1.470 124.36 115.76 121.59 111.68 109.77 112.37 122.56 * * * 76 LEU 76 1.306 1.239 1.509 1.525 1.435 121.47 114.61 121.55 109.29 112.20 110.09 123.83 +* * +* 77 GLU 77 1.296 1.247 1.523 1.523 1.448 124.36 118.46 119.33 108.78 107.13 108.96 122.07 ** * * * ** 78 ASP 78 1.326 1.235 1.509 1.553 1.472 119.32 116.05 120.73 110.30 108.97 115.22 123.16 * * +** +** 79 GLY 79 1.292 1.228 1.489 - 1.431 120.71 115.21 121.17 - 109.99 - 123.62 +** +* * +** 80 LYS 80 1.312 1.242 1.531 1.562 1.428 121.44 114.84 121.64 114.78 111.84 112.27 123.51 * +* +* ** * ** 81 TYR 81 1.294 1.228 1.514 1.547 1.439 123.65 116.64 120.49 114.17 108.01 106.48 122.82 ** * ** * ** ** 82 LEU 82 1.309 1.232 1.503 1.544 1.436 121.17 115.19 120.94 107.46 111.51 111.06 123.87 * * * * * 83 GLN 83 1.296 1.230 1.523 1.532 1.434 123.44 116.88 120.32 110.70 106.81 109.39 122.79 ** * +* ** 84 PHE 84 1.303 1.231 1.508 1.536 1.447 121.58 116.37 120.42 108.69 110.61 110.81 123.20 +* +* 85 ILE 85 1.307 1.240 1.520 1.581 1.443 121.95 116.19 120.67 109.53 107.75 113.99 123.11 +* +* * * +* 86 TYR 86 1.303 1.230 1.530 1.536 1.434 121.87 116.49 120.41 111.50 108.56 107.46 123.07 +* * +* +* 87 ASP 87 1.329 1.231 1.517 1.545 1.492 122.51 117.19 119.79 106.26 112.43 111.14 123.01 +* ** ** 88 ARG 88 1.340 1.224 1.553 1.568 1.493 122.85 114.13 122.85 112.72 108.64 110.99 122.99 * +* +* * * * +* 89 ASP 89 1.311 1.211 1.534 1.566 1.429 124.94 118.17 119.63 111.51 104.55 107.22 122.19 * +* +* +* ** +* ** 90 ARG 90 1.280 1.233 1.523 1.532 1.460 122.72 114.14 122.10 110.40 108.05 110.33 123.76 +*** * * +*** 91 THR 91 1.304 1.249 1.536 1.545 1.422 123.35 116.10 120.61 109.60 109.63 108.92 123.26 +* +* +* +* 92 PHE 92 1.317 1.241 1.521 1.538 1.447 122.40 117.24 120.26 107.81 108.66 111.08 122.49 * * 93 TYR 93 1.305 1.233 1.515 1.533 1.445 120.65 115.99 120.73 111.71 108.26 111.28 123.26 +* * +* 94 VAL 94 1.299 1.235 1.525 1.559 1.444 122.34 115.90 121.30 108.51 111.53 110.74 122.79 ** ** 95 ILE 95 1.305 1.232 1.512 1.552 1.433 121.31 116.06 120.95 110.42 107.62 112.80 122.98 +* * * +* 96 ILE 96 1.297 1.243 1.523 1.558 1.434 121.50 114.97 121.97 110.26 112.67 111.54 123.06 ** * ** 97 TYR 97 1.294 1.244 1.507 1.524 1.426 122.44 117.02 120.16 108.85 104.88 110.66 122.83 +** +* ** +** 98 GLY 98 1.288 1.228 1.500 - 1.440 120.09 115.41 121.07 - 110.55 - 123.50 +** +** Residue-by-residue listing for refined_16 Page 9 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 99 HIS 99 1.328 1.240 1.523 1.543 1.451 122.84 116.58 120.76 111.08 107.13 109.36 122.64 * * 100 ASN 100 1.299 1.228 1.495 1.543 1.441 120.71 115.23 121.04 109.41 111.54 111.16 123.73 ** * ** 101 MET 101 1.300 1.233 1.509 1.528 1.427 122.53 116.15 120.58 111.06 107.71 110.57 123.18 ** +* * ** 102 CYS 102 1.305 - 1.521 1.528 1.437 121.35 - - 110.98 110.39 109.53 - +* * +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *5.0* +* ** +* +** +** * * ** ** +** * *5.0* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_16 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 1.259 1.340 1.309 .014 *5.0* * C-N (Pro) 1.341 .016 5 1.341 1.347 1.344 .003 C-O C-O 1.231 .020 101 1.193 1.255 1.233 .010 +* * CA-C CH1E-C (except Gly) 1.525 .021 95 1.480 1.553 1.520 .013 ** * CH2G*-C (Gly) 1.516 .018 7 1.474 1.523 1.499 .016 ** CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.523 1.532 1.528 .005 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.534 1.581 1.557 .011 +* CH1E-CH2E (the rest) 1.530 .020 75 1.498 1.568 1.537 .013 +* +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.403 1.493 1.444 .016 +** +* NH1-CH2G* (Gly) 1.451 .016 7 1.423 1.456 1.437 .011 +* N-CH1E (Pro) 1.466 .015 5 1.428 1.462 1.452 .012 +** ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_16 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 89 113.90 118.51 116.12 1.03 * * CH2G*-C-NH1 (Gly) 116.4 2.1 7 115.21 118.00 116.23 .89 CH1E-C-N (Pro) 116.9 1.5 5 115.14 118.55 116.79 1.27 * * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.92 124.85 123.04 .59 * * O-C-N (Pro) 122.0 1.4 5 121.53 123.26 122.63 .62 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.01 126.89 122.11 1.45 ** +** C-NH1-CH2G* (Gly) 120.6 1.7 7 119.11 121.76 120.62 .83 C-N-CH1E (Pro) 122.6 5.0 5 121.55 124.11 122.30 .96 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 119.19 122.85 120.81 .66 * CH2G*-C-O (Gly) 120.8 2.1 7 120.06 121.17 120.62 .36 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.09 111.82 110.96 .87 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.23 111.26 109.99 .87 CH2E-CH1E-C (the rest) 110.1 1.9 75 106.26 114.78 110.50 1.66 ** ** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.55 114.71 110.04 1.95 ** * NH1-CH2G*-C (Gly) 112.5 2.9 7 109.99 114.17 111.76 1.66 N-CH1E-C (Pro) 111.8 2.5 5 107.25 112.28 109.32 1.89 +* N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.77 111.86 110.82 1.05 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.31 114.01 111.30 1.50 +* * N-CH1E-CH2E (Pro) 103.0 1.1 5 103.04 104.38 103.82 .48 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 106.48 115.22 110.51 1.95 ** +** ------------------------------------------------------------------------------------------------------------- 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_16 Page 12 ---------------------------------------- R A M A C H A N D R A N P L O T S T A T I S T I C S Residues in most favoured regions [A,B,L] 79 89.8% Residues in additional allowed regions [a,b,l,p] 9 10.2% Residues in generously allowed regions [~a,~b,~l,~p] 0 .0% 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 89.8 83.8 10.0 .6 Inside b. Omega angle st dev 101 4.7 6.0 3.0 -.4 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 2.0 3.1 1.6 -.7 Inside e. H-bond energy st dev 63 1.0 .8 .2 .8 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 18 8.7 18.1 6.5 -1.5 BETTER b. Chi-1 trans st dev 36 6.3 19.0 5.3 -2.4 BETTER c. Chi-1 gauche plus st dev 34 6.3 17.5 4.9 -2.3 BETTER d. Chi-1 pooled st dev 88 7.7 18.2 4.8 -2.2 BETTER e. Chi-2 trans st dev 23 5.3 20.4 5.0 -3.0 BETTER M O R R I S E T A L . C L A S S I F I C A T I O N Mean St.dev Classification Parameter m s 1 2 3 4 Value Class --------- ---- --- ------------------------------------ ----- ----- Phi-psi distribution - - >75.0% >65.0% >55.0% <55.0% 89.8 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 7.6 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .98 3 Residue-by-residue listing for refined_16 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.45 Chi1-chi2 distribution -.43 Chi1 only .08 Chi3 & chi4 .33 Omega -.39 ------ -.30 ===== Main-chain covalent forces:- Main-chain bond lengths -.09 Main-chain bond angles .33 ------ .16 ===== OVERALL AVERAGE -.14 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.