Residue-by-residue listing for refined_4 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 - 62.0 - - 178.7 - - - - - - 177.6 - 34.6 - 2 ALA 2 B - - - - - - - - - - 180.3 - 34.0 - 3 ASP 3 B - - -64.2 - - - - - - - 174.5 -.5 34.9 - ** ** 4 THR 4 A - - -53.3 - - - - - - - 175.4 - 33.8 - 5 GLY 5 - - - - - - - - - - - 176.3 - - - 6 GLU 6 B - 182.9 - - - - - - - - 177.8 - 32.9 - 7 VAL 7 e B - - -64.6 - - - - - - - 178.8 -1.0 33.7 - * * 8 GLN 8 E B 51.2 - - 189.2 - - - - - - 184.1 - 32.4 - 9 PHE 9 E B - 181.3 - - - - - - - - 176.2 -2.9 36.0 - * * 10 MET 10 E B 63.8 - - 178.8 - - - - - - 183.6 - 33.2 - 11 LYS 11 E B - 188.4 - 186.4 - - - - - - 172.0 -1.2 36.5 - * * * 12 PRO 12 - - - - - -48.4 - - - - - 181.3 - 39.5 - +* +* +* 13 PHE 13 B - 179.4 - - - - - - - - 180.2 - 36.1 - 14 ILE 14 t B - - -60.1 180.3 - - - - - - 183.7 -.5 33.7 - ** ** 15 SER 15 T a 47.8 - - - - - - - - - 177.5 -.5 32.5 - * ** ** 16 GLU 16 T A - - -60.5 184.0 - - - - - - 183.2 - 34.2 - 17 LYS 17 T a - - -59.1 173.2 - - - - - - 180.5 -2.3 33.6 - 18 SER 18 T A 56.9 - - - - - - - - - 176.0 -2.8 34.0 - * * 19 SER 19 T A 51.5 - - - - - - - - - 184.4 - 35.4 - Residue-by-residue listing for refined_4 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 - 183.6 - - - - - - - - 188.7 -1.6 35.2 - +* +* 21 SER 21 t B 52.9 - - - - - - - - - 177.0 -2.1 37.9 - * * 22 LEU 22 E B - 194.4 - 177.0 - - - - - - 180.2 -2.6 32.7 - 23 GLU 23 E B 58.9 - - 182.1 - - - - - - 178.9 -.7 34.3 - +* +* 24 ILE 24 E B - - -61.6 179.2 - - - - - - 183.4 -1.4 32.6 - 25 PRO 25 h - - - - - -58.6 - - - - - 177.4 - 38.8 - * * 26 LEU 26 H A - 186.1 - 173.0 - -59.1 -39.8 - - - 180.4 - 35.3 - 27 GLY 27 H - - - - - - -59.5 -31.2 - - - 180.1 - - - 28 PHE 28 H A - 185.1 - - - -82.6 -24.2 - - - 177.4 -.7 33.8 - * * +* +* 29 ASN 29 H A - 184.1 - - - -76.1 -46.3 - - - 180.0 -1.2 35.5 - * * 30 GLU 30 H A - 182.6 - 184.4 - -65.4 -20.1 - - - 180.8 -3.2 36.2 - +* +* +* 31 TYR 31 h A - 185.7 - - - - - - - - 177.1 -.5 35.2 - ** ** 32 PHE 32 t b 65.9 - - - - - - - - - 174.2 -1.5 32.4 - * * 33 PRO 33 - - - - - -77.2 - - - - - 182.2 - 38.2 - * * * 34 ALA 34 B - - - - - - - - - - 172.8 - 34.9 - * * 35 PRO 35 - - - - - -63.7 - - - - - 186.9 - 38.9 - * * * 36 PHE 36 B 61.2 - - - - - - - - - 172.5 - 31.8 - * * 37 PRO 37 - - - - - -75.7 - - - - - 179.1 - 39.3 - +* +* 38 ILE 38 e A - - -61.0 - - - - - - - 176.9 - 33.1 - 39 THR 39 E B 47.6 - - - - - - - - - 175.8 - 34.9 - * * 40 VAL 40 E B - - -59.9 - - - - - - - 182.4 -3.1 33.3 - * * 41 ASP 41 E B - - -61.0 - - - - - - - 178.1 -1.6 33.1 - 42 LEU 42 E B - - -58.1 182.3 - - - - - - 179.9 -3.5 35.7 - +* +* 43 LEU 43 E B - - -62.6 - - - - - - - 181.0 -3.4 34.6 - +* +* 44 ASP 44 E B - 165.4 - - - - - - - - 184.7 -3.2 34.5 - * +* +* 45 TYR 45 e A - 185.0 - - - - - - - - 178.6 -.8 32.8 - +* +* 46 SER 46 T A - 182.2 - - - - - - - - 177.9 - 33.7 - 47 GLY 47 t - - - - - - - - - - - 180.8 -2.3 - - 48 ARG 48 e B - 187.1 - - - - - - - - 180.7 - 34.6 - 49 SER 49 E B 56.1 - - - - - - - - - 177.2 - 34.1 - 50 TRP 50 E B - - -68.1 - - - - - - - 178.1 -2.4 34.3 - 51 THR 51 E B - - -56.7 - - - - - - - 185.7 - 34.2 - 52 VAL 52 E B - - -57.4 - - - - - - - 180.4 -3.2 33.1 - +* +* 53 ARG 53 E B - - -66.6 179.9 - - - - - - 187.5 -1.4 34.0 - * * Residue-by-residue listing for refined_4 Page 3 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 54 MET 54 E B - 175.2 - 181.2 - - - - - - 180.4 -.6 36.5 - +* +* 55 LYS 55 E B - - -69.2 - - - - - - - 175.1 -2.8 34.7 - * * 56 LYS 56 E B - - -59.3 - - - - - - - 182.4 - 38.3 - * * 57 ARG 57 E B - 177.1 - 169.2 - - - - - - 175.1 -1.9 31.7 - 58 GLY 58 T - - - - - - - - - - - 183.8 - - - 59 GLU 59 T A - - -56.3 169.2 - - - - - - 187.5 -.6 37.5 - * +* * +* 60 LYS 60 E B - - -66.6 179.1 - - - - - - 173.2 -1.0 35.2 - * * * 61 VAL 61 E B - 183.0 - - - - - - - - 181.6 -1.1 34.9 - * * 62 PHE 62 E B - 191.0 - - - - - - - - 180.0 -2.3 35.7 - 63 LEU 63 E B - 187.7 - 166.1 - - - - - - 188.9 -2.0 33.2 - +* +* 64 THR 64 e b 56.5 - - - - - - - - - 185.1 -1.5 35.2 - 65 VAL 65 T B - - -62.4 - - - - - - - 189.0 - 31.8 - +* +* 66 GLY 66 h - - - - - - - - - - - 174.2 - - - * * 67 TRP 67 H A - 169.8 - - - -62.5 -26.9 - - - 182.8 -1.6 35.7 - * * 68 GLU 68 H A - 191.1 - 184.7 - -69.4 -26.7 - - - 178.8 - 33.8 - * * 69 ASN 69 H A - - -59.5 - - -70.3 -30.9 - - - 180.5 -1.1 34.3 - * * 70 PHE 70 H A - 176.3 - - - -73.0 -52.5 - - - 182.8 -.8 35.9 - * +* +* 71 VAL 71 H A 73.7 - - - - -64.6 -41.2 - - - 180.2 -2.5 33.5 - 72 LYS 72 H A - 183.7 - - - -70.6 -48.2 - - - 186.0 -2.4 35.5 - * * 73 ASP 73 H A - 179.0 - - - -71.8 -40.3 - - - 183.4 -2.3 33.0 - 74 ASN 74 H A - 196.5 - - - -88.6 -19.1 - - - 182.0 -2.4 34.0 - +* +* +* 75 ASN 75 h ~l - 181.6 - - - - - - - - 183.1 -1.0 32.3 - ** * ** 76 LEU 76 t B 41.9 - - - - - - - - - 182.3 -1.0 27.7 - * * +* +* 77 GLU 77 t B 62.8 - - - - - - - - - 180.0 - 34.2 - 78 ASP 78 T B - 177.2 - - - - - - - - 183.9 - 33.7 - 79 GLY 79 T - - - - - - - - - - - 174.6 - - - 80 LYS 80 t B - - -72.7 175.6 - - - - - - 186.9 -1.2 32.0 - * * * 81 TYR 81 E B - 192.3 - - - - - - - - 184.7 -3.2 35.8 - +* +* 82 LEU 82 E B - - -58.5 181.3 - - - - - - 175.5 -.8 34.5 - +* +* 83 GLN 83 E B - 179.5 - 180.4 - - - - - - 181.8 -2.0 35.4 - 84 PHE 84 E B - - -62.6 - - - - - - - 175.7 -3.1 34.6 - * * 85 ILE 85 E B 49.5 - - 181.3 - - - - - - 186.2 -3.0 31.8 - * * * 86 TYR 86 E B - - -54.5 - - - - - - - 175.6 -2.3 34.8 - 87 ASP 87 e A - 183.6 - - - - - - - - 182.4 -1.2 35.1 - * * Residue-by-residue listing for refined_4 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 ----------------------------------------------------------------------------------------------------------------------------------- 88 ARG 88 S l - 191.8 - - - - - - - - 181.0 - 32.8 - 89 ASP 89 S b - 183.9 - - - - - - - - 182.9 - 35.5 - 90 ARG 90 e A - 192.3 - 180.9 - - - - - - 178.6 - 35.4 - 91 THR 91 E B 37.2 - - - - - - - - - 182.9 - 34.0 - +* +* 92 PHE 92 E B - - -63.5 - - - - - - - 179.1 -2.9 36.3 - * * 93 TYR 93 E B - - -68.7 - - - - - - - 180.8 -2.3 35.2 - 94 VAL 94 E B 59.6 - - - - - - - - - 175.9 -3.3 33.0 - +* +* 95 ILE 95 E B - - -59.1 178.3 - - - - - - 184.0 -2.8 34.0 - * * 96 ILE 96 E B - - -52.4 174.8 - - - - - - 176.7 -.5 36.4 - ** ** 97 TYR 97 E B 52.6 - - - - - - - - - 177.7 -2.0 32.0 - 98 GLY 98 S - - - - - - - - - - - 179.7 - - - 99 HIS 99 S XX - - -63.3 - - - - - - - 178.7 - 31.6 - **** **** 100 ASN 100 S b - 181.4 - - - - - - - - 178.9 -2.2 33.4 - 101 MET 101 A - 192.5 - - - - - - - - 174.6 - 34.5 - 102 CYS 102 - - - -59.8 - - - - - - - - - 34.2 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** +* * +* +* +* +* ** +* **** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 55.5 183.9 -61.4 178.9 -64.7 -70.3 -34.4 - - - 180.1 -1.9 34.5 Standard deviations: 8.6 6.7 4.7 5.4 12.1 8.6 11.0 - - - 3.9 .9 1.9 Numbers of values: 20 36 32 27 5 13 13 0 0 0 101 61 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_4 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 - 1.229 1.510 1.544 1.468 - 116.34 120.32 109.02 109.77 111.51 123.33 2 ALA 2 1.315 1.236 1.513 1.525 1.436 122.31 116.16 120.91 110.85 109.02 110.83 122.89 * * 3 ASP 3 1.304 1.234 1.500 1.535 1.455 121.53 116.68 120.32 108.29 110.37 111.63 122.98 +* * +* 4 THR 4 1.318 1.224 1.530 1.541 1.438 120.45 115.66 121.34 110.60 108.11 111.59 122.97 * * * 5 GLY 5 1.316 1.231 1.483 - 1.431 120.50 115.16 121.00 - 113.34 - 123.84 +* * +* 6 GLU 6 1.285 1.236 1.504 1.556 1.443 122.27 114.72 121.44 112.71 108.08 111.15 123.68 *** * * * *** 7 VAL 7 1.290 1.235 1.502 1.570 1.421 123.08 116.59 120.34 110.44 107.71 112.76 122.96 +** * * +* * +** 8 GLN 8 1.286 1.240 1.511 1.512 1.408 122.19 116.21 120.61 113.55 110.71 109.89 123.18 *** +** +* *** 9 PHE 9 1.298 1.226 1.516 1.548 1.437 122.52 116.61 120.81 110.65 109.03 108.29 122.56 ** * * ** 10 MET 10 1.296 1.233 1.505 1.536 1.442 121.46 117.43 119.90 111.12 108.31 111.95 122.67 ** * ** 11 LYS 11 1.308 1.238 1.516 1.541 1.442 120.43 117.83 119.41 108.89 109.26 109.05 122.69 +* +* 12 PRO 12 1.357 1.237 1.531 1.528 1.465 123.07 115.97 120.92 109.80 111.34 102.80 123.11 Residue-by-residue listing for refined_4 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 1.298 1.230 1.516 1.539 1.443 122.73 117.78 119.58 110.51 108.28 108.33 122.61 ** * * ** 14 ILE 14 1.327 1.239 1.516 1.557 1.437 120.72 115.19 120.83 110.26 109.78 111.93 123.95 * * 15 SER 15 1.322 1.221 1.533 1.518 1.458 124.70 117.40 120.40 111.67 115.00 109.59 122.14 +* * +* 16 GLU 16 1.305 1.239 1.530 1.513 1.438 121.04 116.68 120.82 109.70 110.91 110.74 122.49 +* * +* 17 LYS 17 1.321 1.245 1.508 1.518 1.451 120.54 115.80 121.01 111.66 111.29 109.62 123.12 18 SER 18 1.326 1.212 1.527 1.520 1.445 121.96 116.42 121.15 110.83 111.22 109.90 122.41 19 SER 19 1.298 1.238 1.528 1.510 1.422 122.27 116.15 121.45 110.70 110.40 108.35 122.40 ** * +* * ** 20 LYS 20 1.322 1.237 1.530 1.544 1.448 120.20 116.28 120.19 109.71 112.49 109.22 123.52 21 SER 21 1.306 1.233 1.525 1.518 1.447 122.95 118.31 119.47 108.86 109.13 106.62 122.21 +* * ** ** 22 LEU 22 1.315 1.242 1.516 1.566 1.442 119.52 115.05 121.17 112.28 106.81 112.45 123.72 +* * * +* * +* 23 GLU 23 1.304 1.237 1.542 1.545 1.439 123.07 116.68 121.11 111.76 110.45 109.04 122.16 +* +* 24 ILE 24 1.307 1.242 1.534 1.556 1.437 120.98 117.13 120.59 111.82 109.72 111.77 122.24 +* * * +* 25 PRO 25 1.351 1.247 1.529 1.531 1.470 123.35 114.98 121.36 109.36 114.33 103.75 123.64 * * * * 26 LEU 26 1.332 1.231 1.524 1.566 1.462 123.73 115.63 120.97 111.15 108.51 109.00 123.37 +* * +* 27 GLY 27 1.329 1.232 1.519 - 1.450 121.68 116.42 120.42 - 112.78 - 123.14 28 PHE 28 1.330 1.228 1.539 1.545 1.453 121.80 116.14 121.52 111.45 109.77 110.24 122.33 29 ASN 29 1.317 1.225 1.514 1.524 1.460 121.38 114.38 121.37 108.25 109.07 110.99 124.23 30 GLU 30 1.320 1.237 1.541 1.534 1.463 124.85 114.93 121.53 110.44 110.07 107.42 123.51 +* +* +* 31 TYR 31 1.327 1.239 1.535 1.546 1.454 123.96 116.09 120.70 111.53 109.74 108.19 123.20 * * * 32 PHE 32 1.338 1.249 1.536 1.568 1.458 122.64 118.21 121.24 111.04 110.56 112.48 120.43 +* * * +* +* 33 PRO 33 1.329 1.224 1.507 1.520 1.436 120.94 115.45 121.17 110.02 109.83 105.07 123.38 +* +* +* 34 ALA 34 1.276 1.237 1.502 1.529 1.442 122.37 118.88 118.65 110.19 108.67 110.23 122.46 +*** * * * +*** 35 PRO 35 1.344 1.242 1.523 1.530 1.459 121.83 117.21 120.23 110.08 108.51 104.03 122.55 * * 36 PHE 36 1.307 1.245 1.517 1.518 1.414 121.31 115.67 121.58 111.26 114.84 111.21 122.70 +* ** * ** 37 PRO 37 1.329 1.241 1.533 1.536 1.447 122.90 117.12 120.59 110.14 109.91 103.34 122.29 * * 38 ILE 38 1.306 1.234 1.523 1.557 1.449 120.79 115.87 121.13 111.01 109.24 112.06 122.98 +* +* 39 THR 39 1.294 1.242 1.520 1.541 1.432 122.33 115.96 120.82 109.27 110.58 110.73 123.21 ** * ** 40 VAL 40 1.299 1.238 1.510 1.570 1.440 122.98 117.69 119.95 110.44 107.32 113.17 122.35 ** * * ** 41 ASP 41 1.295 1.242 1.498 1.543 1.446 119.79 115.54 120.80 109.99 110.67 112.53 123.66 ** * * * ** 42 LEU 42 1.304 1.239 1.495 1.538 1.431 122.58 115.97 120.64 108.03 107.64 111.75 123.37 +* * * * * +* Residue-by-residue listing for refined_4 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 1.287 1.233 1.505 1.552 1.421 121.74 115.63 121.00 109.41 109.06 111.78 123.35 +** * +* +** 44 ASP 44 1.285 1.235 1.504 1.530 1.439 123.30 115.86 120.53 111.32 110.04 109.42 123.61 *** * *** 45 TYR 45 1.316 1.229 1.541 1.542 1.459 123.32 117.44 120.42 111.51 112.39 110.54 122.12 46 SER 46 1.325 1.232 1.542 1.545 1.451 121.13 116.26 121.10 111.59 110.16 110.08 122.64 47 GLY 47 1.327 1.233 1.505 - 1.442 121.38 116.48 120.68 - 112.23 - 122.84 48 ARG 48 1.313 1.229 1.531 1.537 1.446 121.44 117.38 120.02 111.09 108.59 109.72 122.59 * * 49 SER 49 1.309 1.241 1.529 1.536 1.441 121.23 115.85 120.86 110.82 111.38 109.89 123.28 * * 50 TRP 50 1.311 1.220 1.517 1.535 1.460 122.90 116.58 120.51 108.92 110.25 111.78 122.91 * * 51 THR 51 1.299 1.241 1.536 1.534 1.439 122.07 116.08 121.31 110.59 109.42 110.52 122.61 ** ** 52 VAL 52 1.307 1.230 1.531 1.553 1.445 122.17 116.67 120.56 110.61 111.59 111.54 122.76 +* +* 53 ARG 53 1.317 1.218 1.514 1.522 1.456 121.91 115.88 120.78 111.01 110.26 110.13 123.34 54 MET 54 1.309 1.225 1.529 1.536 1.453 123.07 117.35 120.36 110.33 110.53 107.21 122.29 * +* +* 55 LYS 55 1.321 1.226 1.520 1.556 1.454 121.01 115.64 121.00 107.86 111.32 112.24 123.35 * * * * 56 LYS 56 1.309 1.236 1.499 1.518 1.446 123.60 116.60 120.29 105.96 105.01 109.70 123.06 * * * ** ** ** 57 ARG 57 1.265 1.234 1.499 1.539 1.439 120.65 115.79 120.86 112.20 112.84 111.44 123.35 *4.6* * * * *4.6* 58 GLY 58 1.297 1.238 1.485 - 1.418 120.39 114.75 121.47 - 113.43 - 123.78 ** +* ** ** 59 GLU 59 1.283 1.220 1.505 1.509 1.430 123.23 115.92 121.14 108.28 109.52 107.96 122.90 *** * * * *** 60 LYS 60 1.301 1.238 1.512 1.526 1.437 121.39 114.48 121.86 108.62 112.90 110.13 123.66 +* * +* 61 VAL 61 1.308 1.227 1.494 1.551 1.427 123.10 117.27 120.22 108.72 105.83 112.87 122.49 * * +* +* +* 62 PHE 62 1.277 1.235 1.495 1.536 1.415 119.49 115.56 120.88 112.42 107.48 107.53 123.53 +*** * ** * * * +* +*** 63 LEU 63 1.290 1.233 1.516 1.539 1.421 121.88 115.78 120.60 115.02 107.38 108.62 123.61 +** +* +** * * +** 64 THR 64 1.292 1.243 1.557 1.547 1.437 122.79 115.01 121.61 110.60 113.07 108.05 123.38 +** +* * ** +** 65 VAL 65 1.332 1.243 1.524 1.554 1.460 124.91 114.14 122.43 110.43 113.13 112.88 123.42 +* * +* 66 GLY 66 1.295 1.225 1.478 - 1.418 122.20 114.25 121.90 - 107.37 - 123.81 ** ** ** * +* ** 67 TRP 67 1.330 1.234 1.503 1.532 1.450 123.11 114.76 122.03 109.58 109.21 109.51 123.17 * * 68 GLU 68 1.300 1.205 1.533 1.511 1.421 121.02 116.39 120.83 110.82 109.53 110.74 122.76 ** * +* ** 69 ASN 69 1.325 1.199 1.509 1.546 1.462 122.12 114.90 121.41 109.83 108.92 111.43 123.62 +* +* 70 PHE 70 1.301 1.238 1.513 1.551 1.446 124.55 115.44 120.95 110.38 109.30 108.65 123.58 +* * +* * +* 71 VAL 71 1.329 1.217 1.528 1.576 1.448 121.97 115.42 121.18 111.02 110.02 111.42 123.38 * * Residue-by-residue listing for refined_4 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 1.311 1.239 1.531 1.526 1.437 123.34 117.04 120.25 109.72 111.70 108.87 122.70 * * * 73 ASP 73 1.339 1.229 1.501 1.537 1.479 120.12 116.94 120.45 109.45 112.75 112.19 122.57 * * * 74 ASN 74 1.296 1.227 1.527 1.541 1.441 119.48 115.20 121.09 111.99 108.97 109.71 123.59 ** * ** 75 ASN 75 1.332 1.241 1.526 1.545 1.477 124.03 116.17 121.34 111.21 111.02 112.08 122.47 * * * 76 LEU 76 1.301 1.232 1.519 1.554 1.436 120.93 113.59 122.31 114.86 114.86 112.71 124.09 +* * * * +** * * +** 77 GLU 77 1.299 1.245 1.520 1.553 1.437 125.86 116.40 119.87 110.19 109.04 111.35 123.71 ** * * ** ** 78 ASP 78 1.330 1.239 1.528 1.531 1.476 122.27 116.09 120.89 109.61 110.57 111.72 123.00 79 GLY 79 1.301 1.229 1.495 - 1.437 121.86 114.86 121.54 - 109.38 - 123.60 ** * * ** 80 LYS 80 1.307 1.238 1.511 1.533 1.432 122.50 116.22 120.42 113.09 109.48 111.41 123.37 +* * +* +* 81 TYR 81 1.301 1.242 1.526 1.540 1.437 122.45 117.03 120.23 111.60 108.36 107.57 122.74 ** * * +* ** 82 LEU 82 1.317 1.243 1.517 1.533 1.449 121.02 115.31 121.10 109.23 111.99 110.76 123.58 83 GLN 83 1.310 1.228 1.522 1.531 1.445 122.94 117.02 120.11 110.33 108.02 109.44 122.87 * * * 84 PHE 84 1.311 1.229 1.512 1.538 1.447 121.52 115.93 120.93 108.97 111.02 111.22 123.14 * * 85 ILE 85 1.291 1.239 1.523 1.563 1.434 122.37 116.87 120.90 112.38 108.86 112.88 122.19 +** * * +** 86 TYR 86 1.310 1.234 1.513 1.539 1.443 120.45 115.20 121.25 109.29 111.39 110.55 123.55 * * 87 ASP 87 1.319 1.234 1.534 1.547 1.467 122.47 114.07 121.82 110.82 108.27 109.35 124.10 * * * 88 ARG 88 1.350 1.227 1.542 1.556 1.485 125.92 115.16 122.04 111.34 109.19 111.80 122.79 +* * * ** ** 89 ASP 89 1.312 1.230 1.538 1.559 1.424 123.53 117.28 120.21 112.23 107.30 108.08 122.48 * * +* * * * * +* 90 ARG 90 1.294 1.237 1.545 1.539 1.447 123.45 114.10 122.53 111.30 107.83 108.48 123.38 +** * * * * +** 91 THR 91 1.307 1.246 1.539 1.539 1.428 124.47 115.29 121.43 111.79 110.66 109.43 123.26 +* +* +* * * +* 92 PHE 92 1.314 1.221 1.518 1.541 1.452 123.40 117.48 120.15 108.66 109.45 109.49 122.37 * * 93 TYR 93 1.303 1.225 1.528 1.524 1.444 121.46 117.23 120.36 110.25 109.57 109.31 122.41 +* +* 94 VAL 94 1.310 1.238 1.540 1.569 1.453 121.24 115.87 121.15 110.74 111.76 111.65 122.92 * * * 95 ILE 95 1.313 1.248 1.528 1.556 1.449 122.77 116.26 120.50 110.11 108.30 111.83 123.22 * * * 96 ILE 96 1.317 1.230 1.528 1.547 1.454 122.14 116.37 120.77 108.31 110.58 109.44 122.84 * * 97 TYR 97 1.307 1.228 1.523 1.540 1.456 122.26 117.33 119.87 112.07 110.80 111.70 122.80 +* * +* 98 GLY 98 1.318 1.236 1.509 - 1.446 120.17 115.80 120.17 - 112.63 - 124.03 99 HIS 99 1.343 1.230 1.520 1.544 1.483 124.71 115.81 120.59 110.89 112.18 112.83 123.60 * +* * +* 100 ASN 100 1.305 1.228 1.510 1.550 1.439 123.95 115.88 121.18 110.59 108.54 112.37 122.73 +* * * +* Residue-by-residue listing for refined_4 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 1.301 1.236 1.521 1.553 1.449 121.51 114.73 121.70 112.25 106.87 109.52 123.56 ** * * +* ** 102 CYS 102 1.313 - 1.513 1.534 1.442 124.22 - - 109.84 107.40 112.02 - * * * * ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *4.6* +* ** +* +** ** * * +** ** ** +* *4.6* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_4 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 1.265 1.350 1.309 .015 *4.6* +* * C-N (Pro) 1.341 .016 5 1.329 1.357 1.342 .011 C-O C-O 1.231 .020 101 1.199 1.249 1.233 .008 +* CA-C CH1E-C (except Gly) 1.525 .021 95 1.494 1.557 1.521 .013 * +* CH2G*-C (Gly) 1.516 .018 7 1.478 1.519 1.496 .014 ** * CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.525 1.529 1.527 .002 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.534 1.576 1.554 .012 * CH1E-CH2E (the rest) 1.530 .020 75 1.509 1.568 1.537 .013 * +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.408 1.485 1.445 .015 +** * NH1-CH2G* (Gly) 1.451 .016 7 1.418 1.450 1.434 .012 ** * N-CH1E (Pro) 1.466 .015 5 1.436 1.470 1.456 .012 +* ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_4 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 89 113.59 118.88 116.13 1.01 * * CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.25 116.48 115.39 .80 * CH1E-C-N (Pro) 116.9 1.5 5 114.98 117.21 116.14 .89 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.43 124.23 123.05 .59 +* O-C-N (Pro) 122.0 1.4 5 122.29 123.64 122.99 .51 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 119.48 125.92 122.28 1.39 * ** C-NH1-CH2G* (Gly) 120.6 1.7 7 120.17 122.20 121.17 .75 C-N-CH1E (Pro) 122.6 5.0 5 120.94 123.35 122.42 .90 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.65 122.53 120.84 .65 * * CH2G*-C-O (Gly) 120.8 2.1 7 120.17 121.90 121.02 .59 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.19 110.85 110.52 .33 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.31 112.38 110.51 .98 * CH2E-CH1E-C (the rest) 110.1 1.9 75 105.96 115.02 110.55 1.53 ** +** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 105.01 115.00 109.87 1.88 ** * NH1-CH2G*-C (Gly) 112.5 2.9 7 107.37 113.43 111.60 2.14 +* N-CH1E-C (Pro) 111.8 2.5 5 108.51 114.33 110.78 1.99 * * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 110.23 110.83 110.53 .30 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.05 113.17 111.47 1.35 ** N-CH1E-CH2E (Pro) 103.0 1.1 5 102.80 105.07 103.80 .76 +* NH1-CH1E-CH2E (the rest) 110.5 1.7 70 106.62 112.83 110.20 1.55 ** * ------------------------------------------------------------------------------------------------------------- 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_4 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] 78 88.6% Residues in additional allowed regions [a,b,l,p] 8 9.1% Residues in generously allowed regions [~a,~b,~l,~p] 1 1.1% Residues in disallowed regions [XX] 1 1.1% ---- ------ Number of non-glycine and non-proline residues 88 100.0% Number of end-residues (excl. Gly and Pro) 2 Number of glycine residues 7 Number of proline residues 5 ---- Total number of residues 102 Based on the analysis of 118 structures of resolution of at least 2.0 Angstroms and R-factor no greater than 20%, a good quality model would be expected to have over 90% in the most favoured regions [E,H,L]. S T E R E O C H E M I S T R Y O F M A I N - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. %-tage residues in A, B, L 88 88.6 83.8 10.0 .5 Inside b. Omega angle st dev 101 3.9 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 61 .9 .8 .2 .6 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 20 8.6 18.1 6.5 -1.5 BETTER b. Chi-1 trans st dev 36 6.7 19.0 5.3 -2.3 BETTER c. Chi-1 gauche plus st dev 32 4.7 17.5 4.9 -2.6 BETTER d. Chi-1 pooled st dev 88 8.1 18.2 4.8 -2.1 BETTER e. Chi-2 trans st dev 27 5.4 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% 88.6 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 7.2 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .94 3 Residue-by-residue listing for refined_4 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.48 Chi1-chi2 distribution -.22 Chi1 only -.35 Chi3 & chi4 .35 Omega -.19 ------ -.23 ===== Main-chain covalent forces:- Main-chain bond lengths -.06 Main-chain bond angles .37 ------ .19 ===== OVERALL AVERAGE -.08 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.