Residue-by-residue listing for refined_17 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 - - 180.6 - 180.7 - - - - - - 178.9 - 34.3 - 2 ALA 2 B - - - - - - - - - - 178.7 - 34.2 - 3 ASP 3 B - - -65.3 - - - - - - - 180.9 - 33.1 - 4 THR 4 A - - -50.8 - - - - - - - 179.9 - 34.9 - * * 5 GLY 5 - - - - - - - - - - - 181.5 - - - 6 GLU 6 B 60.2 - - - - - - - - - 178.1 - 32.9 - 7 VAL 7 E B - - -60.1 - - - - - - - 186.5 -3.2 32.5 - * +* +* 8 GLN 8 E B - 183.6 - 188.1 - - - - - - 176.2 - 36.3 - 9 PHE 9 E B - 179.9 - - - - - - - - 178.3 -2.5 35.0 - 10 MET 10 E B 57.5 - - 177.9 - - - - - - 179.7 - 32.8 - 11 LYS 11 E B 57.7 - - 173.8 - - - - - - 172.0 -2.0 35.3 - * * 12 PRO 12 E - - - - - -76.3 - - - - - 178.4 - 38.8 - * * 13 PHE 13 e B - 184.0 - - - - - - - - 179.6 -2.6 35.0 - 14 ILE 14 t B - - -57.8 178.2 - - - - - - 185.2 -.7 34.8 - +* +* 15 SER 15 T A - 185.5 - - - - - - - - 178.4 -.7 33.8 - +* +* 16 GLU 16 T A - 182.9 - 182.2 - - - - - - 186.2 - 35.3 - * * 17 LYS 17 T a - - -65.5 173.6 - - - - - - 186.4 -.7 34.6 - * +* +* 18 SER 18 T A - - -53.3 - - - - - - - 178.3 -2.7 34.1 - 19 SER 19 T A - 182.8 - - - - - - - - 185.2 - 33.7 - 20 LYS 20 T A 61.4 - - 182.6 - - - - - - 180.4 -1.3 34.0 - Residue-by-residue listing for refined_17 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 ----------------------------------------------------------------------------------------------------------------------------------- 21 SER 21 t B - - -52.6 - - - - - - - 173.8 -1.9 37.7 - * * * 22 LEU 22 E B - 194.9 - 177.8 - - - - - - 183.6 -2.6 33.5 - 23 GLU 23 E B 61.9 - - 176.6 - - - - - - 177.7 -.8 33.6 - +* +* 24 ILE 24 E B - - -60.4 - - - - - - - 183.3 -2.3 34.2 - 25 PRO 25 h - - - - - -50.5 - - - - - 181.0 - 38.3 - * * * 26 LEU 26 H A - 185.1 - - - -56.2 -42.8 - - - 180.3 - 36.5 - 27 GLY 27 H - - - - - - -77.2 -21.4 - - - 180.0 - - - +* +* 28 PHE 28 H A - 187.4 - - - -77.2 -25.8 - - - 173.1 - 33.9 - * * * * 29 ASN 29 H A - 172.0 - - - -72.8 -37.5 - - - 176.9 -1.4 32.7 - 30 GLU 30 H A - 179.4 - 186.0 - -60.4 -28.9 - - - 180.4 -1.2 35.2 - * * 31 TYR 31 H A - 181.2 - - - -68.8 -27.6 - - - 177.7 -.9 33.8 - * * * 32 PHE 32 h b 64.2 - - - - - - - - - 171.7 -1.1 30.7 - * * * 33 PRO 33 - - - - - -81.2 - - - - - 184.3 - 38.6 - * * * 34 ALA 34 B - - - - - - - - - - 173.6 - 35.3 - * * 35 PRO 35 - - - - - -56.6 - - - - - 183.5 - 38.9 - * * 36 PHE 36 B 56.6 - - - - - - - - - 176.6 - 33.3 - 37 PRO 37 - - - - - -85.1 - - - - - 178.8 - 39.1 - +* * +* 38 ILE 38 S A - - -74.4 - - - - - - - 179.7 - 31.7 - 39 THR 39 B - - -41.5 - - - - - - - 182.7 - 35.6 - +* +* 40 VAL 40 E B - 181.8 - - - - - - - - 180.1 -3.2 35.8 - +* +* 41 ASP 41 E B - - -61.6 - - - - - - - 175.4 -2.8 33.4 - * * 42 LEU 42 E B - - -66.1 184.0 - - - - - - 177.0 -3.7 34.8 - ** ** 43 LEU 43 E B - - -60.1 180.4 - - - - - - 182.1 -2.9 33.6 - * * 44 ASP 44 E B - 157.7 - - - - - - - - 185.8 -2.5 33.5 - +* +* 45 TYR 45 e A - 190.6 - - - - - - - - 179.6 -2.1 34.7 - 46 SER 46 S A - 185.9 - - - - - - - - 177.4 - 33.2 - 47 GLY 47 S - - - - - - - - - - - 180.7 - - - 48 ARG 48 e B - - -61.0 - - - - - - - 179.0 - 33.2 - 49 SER 49 E B - - -56.9 - - - - - - - 178.9 - 34.7 - 50 TRP 50 E B - - -70.6 - - - - - - - 177.3 -2.9 34.0 - * * 51 THR 51 E B - - -57.9 - - - - - - - 187.4 - 33.5 - * * 52 VAL 52 E B - - -60.5 - - - - - - - 176.3 -2.3 34.2 - 53 ARG 53 e B - - -61.5 188.5 - - - - - - 181.9 -3.0 33.2 - * * 54 MET 54 E B - 180.6 - 176.4 - - - - - - 176.4 -.6 35.5 - +* +* Residue-by-residue listing for refined_17 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 - - -74.0 - - - - - - - 172.8 -2.2 34.0 - * * 56 LYS 56 E B - - -56.1 - - - - - - - 184.6 - 36.9 - 57 ARG 57 E b - 181.6 - 179.5 - - - - - - 181.0 -2.9 34.4 - * * 58 GLY 58 T - - - - - - - - - - - 181.6 - - - 59 GLU 59 T A - - -64.0 - - - - - - - 185.8 -.6 34.6 - * +* +* 60 LYS 60 E B 61.3 - - 185.8 - - - - - - 179.6 -2.7 34.5 - 61 VAL 61 E B - 179.1 - - - - - - - - 177.3 -1.0 34.0 - * * 62 PHE 62 E B - - -67.9 - - - - - - - 169.1 -1.5 34.6 - +* +* 63 LEU 63 E B - - -60.9 176.0 - - - - - - 189.1 -2.2 35.5 - +* +* 64 THR 64 e a 53.2 - - - - - - - - - 182.0 -1.6 33.5 - 65 VAL 65 S B 60.1 - - - - - - - - - 186.1 - 32.2 - * * 66 GLY 66 h - - - - - - - - - - - 173.3 - - - * * 67 TRP 67 H A - 171.1 - - - -66.0 -24.2 - - - 178.7 - 34.8 - * * 68 GLU 68 H A 43.4 - - - - -71.7 -26.1 - - - 170.6 - 24.6 - * * +* +** +** 69 ASN 69 H A - - -73.6 - - -67.1 -38.8 - - - 182.8 -.8 34.2 - +* +* 70 PHE 70 H A - 182.1 - - - -67.6 -53.4 - - - 184.8 -1.2 36.6 - * * * 71 VAL 71 H A 71.0 - - - - -65.0 -43.1 - - - 178.0 -3.2 33.4 - +* +* 72 LYS 72 H A - - -60.7 - - -72.5 -42.1 - - - 184.6 -1.8 30.7 - 73 ASP 73 H A - 180.9 - - - -73.8 -37.6 - - - 180.1 -2.6 31.5 - 74 ASN 74 H A - 192.4 - - - -90.0 -15.9 - - - 182.1 -2.8 34.0 - ** ** ** 75 ASN 75 h ~l - 181.6 - - - - - - - - 180.2 -.7 29.6 - ** +* * ** 76 LEU 76 t B - - -60.0 179.1 - - - - - - 178.2 -1.3 34.5 - 77 GLU 77 t B - 183.2 - 177.3 - - - - - - 183.7 - 33.7 - 78 ASP 78 T B 70.1 - - - - - - - - - 182.4 - 32.0 - 79 GLY 79 T - - - - - - - - - - - 176.7 -1.1 - - * * 80 LYS 80 e B - - -63.4 183.5 - - - - - - 184.2 -1.7 32.9 - 81 TYR 81 E B - - -58.5 - - - - - - - 177.4 - 35.0 - 82 LEU 82 E B 56.5 - - - - - - - - - 178.2 -1.9 30.9 - 83 GLN 83 E B - 185.2 - 175.7 - - - - - - 187.0 -2.5 33.8 - * * 84 PHE 84 E B - 180.3 - - - - - - - - 179.4 -2.4 35.9 - 85 ILE 85 E B - - -63.5 - - - - - - - 175.6 -3.2 34.3 - * * 86 TYR 86 E B - 168.6 - - - - - - - - 182.3 -2.8 34.2 - 87 ASP 87 e a - 180.8 - - - - - - - - 179.3 -1.1 32.4 - * * 88 ARG 88 S ~b - 198.4 - - - - - - - - 190.3 - 37.4 - ** +* ** 89 ASP 89 S b - 193.8 - - - - - - - - 183.2 -.5 36.3 - ** ** 90 ARG 90 e A - 191.7 - 190.9 - - - - - - 183.8 - 36.4 - Residue-by-residue listing for refined_17 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 ----------------------------------------------------------------------------------------------------------------------------------- 91 THR 91 E B - 186.1 - - - - - - - - 174.6 - 32.9 - 92 PHE 92 E B - - -55.2 - - - - - - - 177.9 -2.0 35.5 - 93 TYR 93 E B - - -63.6 - - - - - - - 181.6 -2.9 34.2 - * * 94 VAL 94 E B 60.3 - - - - - - - - - 176.8 -2.2 33.0 - 95 ILE 95 E B - - -56.2 179.0 - - - - - - 180.2 -2.4 35.2 - 96 ILE 96 E B - - -55.2 175.8 - - - - - - 181.6 -.6 35.5 - +* +* 97 TYR 97 e B - - -63.8 - - - - - - - 182.6 -2.6 31.8 - 98 GLY 98 - - - - - - - - - - - 178.3 - - - 99 HIS 99 l - - -61.1 - - - - - - - 182.1 - 32.6 - 100 ASN 100 B - 179.1 - - - - - - - - 173.9 - 36.1 - * * 101 MET 101 B - 177.5 - 183.4 - - - - - - 180.7 - 34.1 - 102 CYS 102 - - 182.8 - - - - - - - - - - 33.9 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * +* +* +* ** ** +* ** +** +** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 59.7 182.5 -61.0 180.5 -69.9 -70.4 -33.2 - - - 180.0 -2.0 34.2 Standard deviations: 6.6 7.4 6.6 4.7 15.4 8.2 10.5 - - - 4.1 .9 2.0 Numbers of values: 15 37 36 26 5 14 14 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_17 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 1.511 1.535 1.460 - 116.47 120.44 110.38 109.76 110.60 123.08 2 ALA 2 1.316 1.238 1.514 1.520 1.442 121.71 116.88 120.41 110.51 109.57 110.49 122.71 3 ASP 3 1.304 1.234 1.493 1.526 1.446 120.85 116.04 120.61 110.27 110.31 112.30 123.35 +* +* * +* 4 THR 4 1.308 1.238 1.527 1.542 1.438 121.71 114.81 121.59 110.29 109.41 110.03 123.56 +* * +* 5 GLY 5 1.295 1.239 1.493 - 1.434 122.08 115.96 120.67 - 110.96 - 123.36 ** * * ** 6 GLU 6 1.288 1.241 1.519 1.554 1.436 121.98 116.30 120.79 110.88 110.89 111.98 122.90 +** * * +** 7 VAL 7 1.307 1.235 1.516 1.562 1.440 121.87 116.59 120.64 111.01 108.65 113.22 122.77 +* * +* 8 GLN 8 1.287 1.227 1.524 1.524 1.436 121.38 115.85 120.76 109.75 110.78 107.99 123.39 *** * * *** 9 PHE 9 1.307 1.218 1.525 1.545 1.438 123.44 117.74 120.18 110.71 107.92 109.97 122.05 +* * * +* 10 MET 10 1.298 1.234 1.508 1.538 1.455 120.85 116.37 120.47 110.97 110.52 111.85 123.14 ** ** 11 LYS 11 1.317 1.240 1.516 1.540 1.440 121.95 117.35 120.60 108.42 110.51 110.91 122.04 12 PRO 12 1.329 1.256 1.524 1.532 1.444 121.78 116.81 120.48 110.54 109.43 103.69 122.67 * * * Residue-by-residue listing for refined_17 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 1.305 1.235 1.517 1.540 1.434 120.58 116.94 120.36 110.59 107.77 110.15 122.69 +* * * +* 14 ILE 14 1.316 1.215 1.502 1.553 1.423 120.67 117.06 119.88 110.58 106.94 110.89 123.05 * +* +* +* 15 SER 15 1.311 1.218 1.526 1.541 1.462 122.79 116.07 121.04 110.86 110.73 110.38 122.88 * * 16 GLU 16 1.306 1.232 1.530 1.515 1.434 121.57 116.73 120.65 109.64 110.75 109.36 122.56 +* * +* 17 LYS 17 1.329 1.223 1.497 1.513 1.463 120.09 116.22 120.55 108.86 113.45 110.26 123.14 * * 18 SER 18 1.301 1.211 1.525 1.528 1.436 122.06 116.66 120.78 111.28 111.14 109.54 122.56 +* * +* 19 SER 19 1.318 1.232 1.533 1.534 1.440 120.80 116.26 121.22 110.85 110.35 110.70 122.50 20 LYS 20 1.324 1.233 1.523 1.526 1.450 120.61 116.52 120.86 110.74 112.45 109.68 122.60 21 SER 21 1.305 1.232 1.526 1.537 1.447 122.56 118.14 119.83 107.14 107.92 109.06 122.03 +* +* * +* 22 LEU 22 1.307 1.242 1.503 1.561 1.445 119.48 115.60 120.71 110.97 104.84 113.06 123.65 +* * +* * ** +* ** 23 GLU 23 1.295 1.247 1.541 1.541 1.428 121.90 115.93 121.57 111.69 111.00 109.98 122.48 ** +* ** 24 ILE 24 1.299 1.240 1.521 1.549 1.431 121.35 117.15 119.96 110.68 107.90 111.33 122.86 ** * * ** 25 PRO 25 1.347 1.243 1.527 1.518 1.466 123.44 114.37 121.58 110.18 114.12 103.64 124.03 +* * +* 26 LEU 26 1.316 1.243 1.547 1.537 1.445 125.14 115.90 121.34 110.44 110.61 107.06 122.74 * +* ** ** 27 GLY 27 1.326 1.233 1.518 - 1.451 121.49 116.38 120.74 - 112.58 - 122.87 28 PHE 28 1.319 1.225 1.530 1.542 1.458 122.18 115.97 121.44 112.38 108.57 109.49 122.58 * * 29 ASN 29 1.328 1.223 1.506 1.533 1.457 121.13 115.83 120.64 110.55 110.18 112.55 123.51 * * 30 GLU 30 1.330 1.230 1.529 1.534 1.460 122.35 115.08 121.43 109.57 109.42 109.95 123.47 31 TYR 31 1.314 1.239 1.549 1.541 1.436 123.05 117.40 120.24 112.73 111.15 108.52 122.30 * * * * * * 32 PHE 32 1.346 1.245 1.554 1.565 1.467 120.89 117.54 121.50 111.55 113.41 112.96 120.86 * * +* * * +* 33 PRO 33 1.336 1.243 1.521 1.530 1.446 122.69 115.95 121.04 109.99 109.75 104.51 123.01 * * * 34 ALA 34 1.282 1.247 1.512 1.534 1.439 122.19 118.32 119.38 110.03 109.39 109.60 122.29 *** * *** 35 PRO 35 1.349 1.240 1.522 1.531 1.459 121.94 116.89 120.38 110.31 109.35 103.75 122.72 36 PHE 36 1.302 1.232 1.534 1.534 1.406 122.06 117.13 121.19 112.46 111.84 109.43 121.60 +* +** * +** 37 PRO 37 1.331 1.227 1.511 1.525 1.437 122.19 116.97 120.87 110.35 110.03 103.44 122.13 +* +* 38 ILE 38 1.286 1.237 1.517 1.569 1.423 120.58 116.51 120.42 112.62 110.49 112.31 123.05 *** * +* +* *** 39 THR 39 1.318 1.232 1.541 1.532 1.443 121.29 116.12 120.18 109.05 108.87 110.14 123.70 40 VAL 40 1.318 1.227 1.556 1.586 1.474 125.61 119.07 119.55 109.27 107.16 110.42 121.38 * +* ** * * * ** 41 ASP 41 1.320 1.234 1.529 1.544 1.469 120.26 116.09 121.11 109.36 111.96 112.03 122.80 42 LEU 42 1.314 1.240 1.486 1.536 1.452 122.91 116.13 120.83 107.15 109.37 113.34 123.04 * +* +* +* +* 43 LEU 43 1.277 1.236 1.498 1.524 1.409 120.94 115.57 120.87 111.53 109.13 110.89 123.55 +*** * +** +*** Residue-by-residue listing for refined_17 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 1.283 1.242 1.486 1.538 1.435 122.61 114.05 121.54 111.75 110.05 110.53 124.41 *** +* * * *** 45 TYR 45 1.304 1.222 1.522 1.530 1.433 123.84 116.92 120.38 110.91 111.19 109.03 122.69 +* * * +* 46 SER 46 1.311 1.237 1.544 1.530 1.429 120.65 117.47 120.51 112.30 109.93 110.19 122.02 * +* * +* 47 GLY 47 1.332 1.229 1.527 - 1.458 119.33 117.67 120.11 - 115.16 - 122.23 48 ARG 48 1.309 1.230 1.537 1.521 1.466 121.40 117.08 120.71 110.61 111.13 111.04 122.12 * * 49 SER 49 1.315 1.234 1.537 1.525 1.453 121.49 116.51 120.44 110.25 110.86 109.53 123.05 50 TRP 50 1.327 1.211 1.517 1.546 1.480 122.92 117.09 120.74 108.10 110.40 113.06 122.17 * * +* +* 51 THR 51 1.297 1.231 1.541 1.536 1.440 121.26 116.20 120.77 112.12 109.09 110.23 123.03 ** * ** 52 VAL 52 1.322 1.211 1.512 1.543 1.452 122.84 116.69 121.09 108.75 112.02 111.76 122.18 * * 53 ARG 53 1.291 1.238 1.525 1.514 1.422 120.93 115.96 120.78 111.87 110.47 110.25 123.26 +** +* +** 54 MET 54 1.322 1.214 1.496 1.544 1.455 122.40 116.60 120.46 108.19 110.14 111.09 122.94 * * * 55 LYS 55 1.298 1.240 1.502 1.538 1.433 120.94 115.35 120.99 108.28 110.48 113.10 123.65 ** * * +* ** 56 LYS 56 1.300 1.228 1.505 1.520 1.421 123.10 116.92 120.24 108.06 103.95 110.27 122.82 ** +* * +** +** 57 ARG 57 1.263 1.226 1.504 1.540 1.446 121.14 115.71 120.85 110.98 109.92 109.98 123.41 *4.7* * *4.7* 58 GLY 58 1.306 1.231 1.505 - 1.432 121.05 115.72 120.97 - 112.04 - 123.28 +* * +* 59 GLU 59 1.301 1.227 1.530 1.552 1.439 121.89 117.11 120.43 109.17 110.74 111.23 122.45 +* * +* 60 LYS 60 1.323 1.245 1.532 1.528 1.446 121.16 116.18 121.21 110.70 111.85 109.16 122.61 61 VAL 61 1.319 1.233 1.521 1.560 1.452 122.38 116.31 120.81 109.60 110.06 111.88 122.85 62 PHE 62 1.309 1.247 1.509 1.546 1.443 122.27 115.74 120.63 108.25 110.89 112.06 123.61 * * 63 LEU 63 1.313 1.212 1.498 1.539 1.452 121.42 117.47 119.75 109.07 104.85 111.43 122.75 * * ** ** 64 THR 64 1.290 1.229 1.532 1.543 1.442 120.54 115.37 121.68 110.94 113.66 109.92 122.93 +** +** 65 VAL 65 1.286 1.237 1.524 1.564 1.440 122.56 116.79 120.60 112.71 109.31 111.71 122.57 *** +* *** 66 GLY 66 1.308 1.234 1.487 - 1.429 120.70 114.21 121.98 - 108.65 - 123.79 * +* * * * +* 67 TRP 67 1.327 1.230 1.507 1.536 1.436 123.00 115.39 121.79 110.65 108.17 110.23 122.76 * * * 68 GLU 68 1.306 1.223 1.543 1.551 1.417 119.93 116.49 120.74 117.47 112.97 114.74 122.73 +* * ** +*** ** +*** 69 ASN 69 1.336 1.200 1.498 1.548 1.477 122.05 114.92 121.22 108.75 109.35 112.50 123.82 +* * * +* 70 PHE 70 1.291 1.238 1.512 1.551 1.445 124.96 115.28 121.03 109.81 109.86 107.99 123.66 +** * +* * +** 71 VAL 71 1.320 1.219 1.507 1.559 1.443 122.08 115.75 121.00 110.68 110.81 111.52 123.24 72 LYS 72 1.302 1.228 1.521 1.531 1.448 121.26 117.61 120.08 111.74 112.78 112.99 122.29 +* * +* 73 ASP 73 1.328 1.231 1.518 1.535 1.475 119.49 117.37 120.54 111.21 112.90 112.38 122.09 * * * Residue-by-residue listing for refined_17 Page 8 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 74 ASN 74 1.308 1.231 1.530 1.538 1.460 119.94 114.30 121.44 111.14 109.11 110.33 124.17 +* +* 75 ASN 75 1.330 1.247 1.527 1.532 1.470 125.57 115.17 122.11 112.34 113.62 113.20 122.73 ** * +* ** 76 LEU 76 1.309 1.236 1.514 1.533 1.439 121.60 115.57 120.85 109.73 110.45 110.85 123.59 * * * 77 GLU 77 1.308 1.252 1.510 1.540 1.442 123.55 116.80 119.51 112.14 107.02 110.71 123.68 +* * * * * +* 78 ASP 78 1.308 1.233 1.500 1.546 1.463 121.33 115.46 121.20 110.61 110.29 113.56 123.30 +* * +* +* 79 GLY 79 1.293 1.225 1.492 - 1.429 120.53 116.12 120.77 - 110.53 - 123.11 +** * * +** 80 LYS 80 1.321 1.246 1.519 1.541 1.445 120.97 116.93 120.62 111.32 109.35 111.91 122.45 81 TYR 81 1.306 1.246 1.486 1.539 1.431 120.79 115.92 120.31 109.31 108.83 111.18 123.76 +* +* * +* 82 LEU 82 1.295 1.244 1.512 1.562 1.416 121.38 115.64 121.14 114.08 110.53 111.83 123.17 ** +* ** ** ** 83 GLN 83 1.287 1.232 1.512 1.530 1.421 121.60 115.37 120.67 112.30 107.52 110.27 123.95 *** +* * * *** 84 PHE 84 1.296 1.227 1.524 1.537 1.439 123.88 116.20 120.99 111.14 110.10 107.51 122.78 ** * * +* ** 85 ILE 85 1.299 1.233 1.526 1.588 1.439 122.07 116.60 120.75 108.61 109.62 113.01 122.65 ** +* ** 86 TYR 86 1.301 1.224 1.490 1.543 1.445 121.59 116.72 120.08 110.58 107.87 111.32 123.20 ** +* * ** 87 ASP 87 1.311 1.233 1.513 1.534 1.439 119.82 115.73 120.77 111.65 110.99 111.68 123.46 * * * 88 ARG 88 1.311 1.226 1.522 1.539 1.450 122.99 115.07 121.96 108.51 106.40 108.60 122.92 * +* * +* 89 ASP 89 1.316 1.235 1.535 1.549 1.428 122.12 117.38 120.11 111.76 107.68 107.05 122.51 +* * ** ** 90 ARG 90 1.299 1.230 1.533 1.538 1.451 122.88 117.05 121.31 109.02 109.09 108.93 121.63 ** ** 91 THR 91 1.304 1.248 1.521 1.560 1.415 119.25 115.32 121.21 111.60 111.70 111.08 123.39 +* ** * * ** 92 PHE 92 1.311 1.240 1.517 1.533 1.429 122.29 116.59 120.27 108.06 107.43 111.86 123.14 * +* * * +* 93 TYR 93 1.292 1.226 1.510 1.538 1.443 122.01 117.25 120.25 110.37 108.09 111.29 122.49 +** * +** 94 VAL 94 1.296 1.238 1.534 1.562 1.444 120.52 115.72 121.17 111.27 111.67 111.05 123.05 ** ** 95 ILE 95 1.317 1.229 1.525 1.558 1.449 122.32 116.85 120.23 108.69 108.41 111.62 122.91 96 ILE 96 1.308 1.234 1.515 1.551 1.457 122.16 116.67 120.52 109.16 108.64 110.57 122.80 * * 97 TYR 97 1.303 1.239 1.521 1.526 1.446 121.30 115.10 121.25 112.40 112.52 111.01 123.64 +* * +* 98 GLY 98 1.314 1.235 1.513 - 1.439 122.56 115.34 121.03 - 110.23 - 123.62 * * * 99 HIS 99 1.335 1.231 1.524 1.547 1.488 124.95 116.33 120.86 109.94 112.26 112.42 122.79 +* +* * +* 100 ASN 100 1.304 1.243 1.509 1.548 1.444 122.15 116.09 120.27 109.12 109.26 109.56 123.61 +* +* 101 MET 101 1.297 1.237 1.507 1.535 1.438 123.05 116.74 120.67 109.63 108.03 112.31 122.58 ** * * * ** Residue-by-residue listing for refined_17 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 ----------------------------------------------------------------------------------------------------------------------------------- 102 CYS 102 1.291 - 1.519 1.536 1.428 120.45 - - 112.01 108.94 109.95 - +** +* * +** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *4.7* +* +* +* +** ** +* +*** +** ** * *4.7* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_17 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 1.263 1.346 1.308 .014 *4.7* * +* C-N (Pro) 1.341 .016 5 1.329 1.349 1.338 .009 C-O C-O 1.231 .020 101 1.200 1.256 1.233 .010 +* * CA-C CH1E-C (except Gly) 1.525 .021 95 1.486 1.556 1.519 .015 +* * CH2G*-C (Gly) 1.516 .018 7 1.487 1.527 1.505 .014 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.520 1.534 1.527 .007 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.532 1.588 1.556 .015 +* CH1E-CH2E (the rest) 1.530 .020 75 1.513 1.565 1.537 .010 +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.406 1.488 1.444 .016 +** +* NH1-CH2G* (Gly) 1.451 .016 7 1.429 1.458 1.439 .011 * N-CH1E (Pro) 1.466 .015 5 1.437 1.466 1.450 .011 +* * ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_17 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 89 114.05 119.07 116.35 .87 * * CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.21 117.67 115.91 .97 * CH1E-C-N (Pro) 116.9 1.5 5 114.37 116.97 116.20 .99 +* O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.86 124.41 122.91 .61 * O-C-N (Pro) 122.0 1.4 5 122.13 124.03 122.91 .63 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 119.25 125.61 121.84 1.29 * ** C-NH1-CH2G* (Gly) 120.6 1.7 7 119.33 122.56 121.11 .99 * C-N-CH1E (Pro) 122.6 5.0 5 121.78 123.44 122.41 .60 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 119.38 122.11 120.74 .53 CH2G*-C-O (Gly) 120.8 2.1 7 120.11 121.98 120.90 .52 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.03 110.51 110.27 .24 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.61 112.71 110.42 1.30 +* CH2E-CH1E-C (the rest) 110.1 1.9 75 107.14 117.47 110.51 1.60 +* +*** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 103.95 113.66 109.87 1.90 +** NH1-CH2G*-C (Gly) 112.5 2.9 7 108.65 115.16 111.45 1.92 * N-CH1E-C (Pro) 111.8 2.5 5 109.35 114.12 110.53 1.81 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.60 110.49 110.05 .44 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 109.92 113.22 111.26 .95 * N-CH1E-CH2E (Pro) 103.0 1.1 5 103.44 104.51 103.80 .37 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.05 114.74 110.77 1.61 ** ** ------------------------------------------------------------------------------------------------------------- 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_17 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] 7 8.0% Residues in generously allowed regions [~a,~b,~l,~p] 2 2.3% Residues in disallowed regions [XX] 0 .0% ---- ------ Number of non-glycine and non-proline residues 88 100.0% Number of end-residues (excl. Gly and Pro) 2 Number of glycine residues 7 Number of proline residues 5 ---- Total number of residues 102 Based on the analysis of 118 structures of resolution of at least 2.0 Angstroms and R-factor no greater than 20%, a good quality model would be expected to have over 90% in the most favoured regions [E,H,L]. S T E R E O C H E M I S T R Y O F M A I N - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. %-tage residues in A, B, L 88 89.8 83.8 10.0 .6 Inside b. Omega angle st dev 101 4.1 6.0 3.0 -.6 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 2.0 3.1 1.6 -.7 Inside e. H-bond energy st dev 58 .9 .8 .2 .3 Inside f. Overall G-factor 102 -.1 -.4 .3 1.1 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 15 6.6 18.1 6.5 -1.8 BETTER b. Chi-1 trans st dev 37 7.4 19.0 5.3 -2.2 BETTER c. Chi-1 gauche plus st dev 36 6.6 17.5 4.9 -2.2 BETTER d. Chi-1 pooled st dev 88 8.1 18.2 4.8 -2.1 BETTER e. Chi-2 trans st dev 26 4.7 20.4 5.0 -3.1 BETTER M O R R I S E T A L . C L A S S I F I C A T I O N Mean St.dev Classification Parameter m s 1 2 3 4 Value Class --------- ---- --- ------------------------------------ ----- ----- Phi-psi distribution - - >75.0% >65.0% >55.0% <55.0% 89.8 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 8.8 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .88 3 Residue-by-residue listing for refined_17 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.52 Chi1-chi2 distribution -.09 Chi1 only -.43 Chi3 & chi4 .45 Omega -.16 ------ -.20 ===== Main-chain covalent forces:- Main-chain bond lengths -.10 Main-chain bond angles .39 ------ .19 ===== OVERALL AVERAGE -.07 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.