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 GLU 1 - 57.0 - - 178.1 - - - - - - 179.9 - 33.4 - 2 ALA 2 B b - - - - - - - - - - 180.3 -1.5 33.3 - 3 GLU 3 B - - -49.0 - - - - - - - 178.0 - 34.5 - * * 4 VAL 4 A - 176.6 - - - - - - - - 179.1 - 32.2 - 5 HIS 5 S l - - -61.1 - - - - - - - 174.3 - 30.2 - * * 6 ASN 6 S A - - -71.1 - - - - - - - 171.2 - 32.7 - +* +* 7 GLN 7 S b - - -68.9 - - - - - - - 178.0 - 34.6 - 8 LEU 8 E B 54.7 - - 164.3 - - - - - - 177.8 -1.4 30.8 - 9 GLU 9 E B - - -71.4 - - - - - - - 179.8 -.9 33.3 - +* +* 10 ILE 10 E B - - -60.4 176.2 - - - - - - 172.0 -2.8 35.2 - * * * 11 LYS 11 E B 60.0 - - 161.7 - - - - - - 182.9 -2.6 32.2 - 12 PHE 12 E B - - -55.7 - - - - - - - 180.2 -.6 35.3 - +* +* 13 ARG 13 E B - 179.1 - 171.0 - - - - - - 180.6 -3.0 32.1 - * * 14 LEU 14 E B - - -57.4 178.6 - - - - - - 173.9 -3.1 37.0 - * * * 15 THR 15 e A - 185.7 - - - - - - - - 179.9 -.8 35.0 - +* +* 16 ASP 16 T A - 178.8 - - - - - - - - 179.1 - 36.2 - 17 GLY 17 t - - - - - - - - - - - 178.8 -1.3 - - 18 SER 18 e B - - -59.4 - - - - - - - 179.1 - 35.1 - 19 ASP 19 E B 54.8 - - - - - - - - - 181.6 - 31.0 - 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 ILE 20 E B - - -58.4 178.1 - - - - - - 180.2 -2.2 35.5 - 21 GLY 21 E - - - - - - - - - - - 185.9 - - - * * 22 PRO 22 E - - - - - -68.1 - - - - - 178.6 - 38.1 - * * 23 LYS 23 E B - - -60.8 176.1 - - - - - - 183.5 -2.3 34.0 - 24 ALA 24 E B - - - - - - - - - - 179.9 -.7 33.5 - +* +* 25 PHE 25 E B - - -56.5 - - - - - - - 173.6 -3.4 36.2 - * +* +* 26 PRO 26 t - - - - - -62.4 - - - - - 179.0 - 39.4 - +* +* 27 ASP 27 T A 59.0 - - - - - - - - - 179.8 - 32.5 - 28 ALA 28 T A - - - - - - - - - - 180.9 - 33.5 - 29 THR 29 t B - - -58.3 - - - - - - - 181.5 -1.9 33.3 - 30 THR 30 h B 53.3 - - - - - - - - - 175.6 - 35.1 - 31 VAL 31 H A - 174.3 - - - -68.8 -27.0 - - - 174.3 -3.5 33.2 - * +* +* 32 SER 32 H A 46.0 - - - - -60.2 -49.0 - - - 177.9 -1.6 32.7 - * * 33 ALA 33 H A - - - - - -65.3 -31.3 - - - 177.8 - 33.9 - 34 LEU 34 H A - 174.7 - - - -64.0 -47.6 - - - 178.9 -1.6 35.6 - 35 LYS 35 H A - 184.2 - 176.1 - -69.4 -42.2 - - - 176.5 -2.9 33.1 - * * 36 GLU 36 H A - - -66.4 - - -56.3 -31.7 - - - 175.7 -3.1 33.9 - * * 37 THR 37 H A - - -61.0 - - -65.6 -44.5 - - - 178.8 -1.5 33.4 - 38 VAL 38 H A - 183.8 - - - -57.8 -47.5 - - - 180.6 -1.4 35.5 - 39 ILE 39 H A - - -52.5 180.1 - -58.0 -39.8 - - - 181.1 -2.4 35.6 - 40 SER 40 H A - - -59.0 - - -75.4 -35.7 - - - 180.5 -1.8 34.0 - 41 GLU 41 H A - - -62.8 - - -79.7 -12.6 - - - 178.6 -2.6 34.9 - * ** ** 42 TRP 42 h B - 201.4 - - - - - - - - 180.9 -1.2 35.5 - * * * 43 PRO 43 t - - - - - -50.3 - - - - - 184.6 - 38.2 - * * * 44 ARG 44 T A - 182.1 - 183.5 - - - - - - 181.2 - 34.5 - 45 GLU 45 T A - 181.1 - 182.0 - - - - - - 181.7 - 34.2 - 46 LYS 46 t B - - -78.0 - - - - - - - 182.4 -.6 32.4 - +* +* 47 GLU 47 b - - -61.0 177.9 - - - - - - 173.0 - 36.9 - * * 48 ASN 48 S b - - -62.6 - - - - - - - 183.3 -1.4 32.5 - 49 GLY 49 S - - - - - - - - - - - 183.2 -2.4 - - 50 PRO 50 S - - - - - -71.6 - - - - - 176.8 - 39.4 - +* +* 51 LYS 51 a - - -66.1 198.3 - - - - - - 191.5 -2.6 31.5 - * +* +* 52 THR 52 g B 50.5 - - - - - - - - - 188.6 - 31.1 - * * 53 VAL 53 G A 57.1 - - - - - - - - - 183.3 - 32.6 - 54 LYS 54 G A - - -56.8 - - - - - - - 186.2 - 33.7 - * * 55 GLU 55 e A - - -47.7 - - - - - - - 184.7 -2.0 34.9 - * * 56 VAL 56 E B 56.3 - - - - - - - - - 177.0 -.8 33.2 - +* +* 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 ----------------------------------------------------------------------------------------------------------------------------------- 57 LYS 57 E B - - -62.5 179.4 - - - - - - 182.9 -3.0 34.5 - * * 58 LEU 58 E B - 191.8 - - - - - - - - 181.7 - 35.0 - 59 ILE 59 E B - - -58.7 182.7 - - - - - - 178.1 -2.9 34.1 - * * 60 SER 60 E B - 186.4 - - - - - - - - 179.2 -2.4 34.8 - 61 ALA 61 T l - - - - - - - - - - 180.3 - 32.3 - 62 GLY 62 T - - - - - - - - - - - 181.4 - - - 63 LYS 63 E B - - -77.1 - - - - - - - 176.5 -1.8 35.9 - 64 VAL 64 E B - 182.4 - - - - - - - - 183.5 - 35.0 - 65 LEU 65 e B - - -70.3 - - - - - - - 177.4 -2.8 31.5 - 66 GLU 66 t B - 183.1 - 183.1 - - - - - - 184.8 - 36.8 - 67 ASN 67 T A 71.2 - - - - - - - - - 183.9 - 32.1 - 68 SER 68 T A - - -56.0 - - - - - - - 177.7 - 32.9 - 69 LYS 69 t B 56.9 - - 173.4 - - - - - - 180.0 -1.4 33.2 - 70 THR 70 B B 49.8 - - - - - - - - - 175.6 - 36.2 - 71 VAL 71 G A - 181.1 - - - - - - - - 179.6 -3.0 34.4 - * * 72 LYS 72 G A - 192.6 - - - - - - - - 180.2 -1.5 36.2 - 73 ASP 73 G A - 181.4 - - - - - - - - 179.0 -1.1 34.3 - * * 74 TYR 74 G A - - -65.1 - - - - - - - 178.5 -1.7 34.0 - 75 ARG 75 g B - 179.3 - - - - - - - - 180.0 -.7 36.1 - +* +* 76 SER 76 B - 184.0 - - - - - - - - 176.2 - 35.5 - 77 PRO 77 - - - - - -64.0 - - - - - 182.1 - 38.5 - * * 78 VAL 78 A - 181.7 - - - - - - - - 180.8 -.6 34.3 - +* +* 79 SER 79 S l - - -56.5 - - - - - - - 183.1 - 32.8 - 80 ASN 80 S B - 191.6 - - - - - - - - 177.4 - 36.6 - 81 LEU 81 B - - -59.2 175.6 - - - - - - 181.3 - 36.8 - 82 ALA 82 b - - - - - - - - - - 178.3 - 32.1 - 83 GLY 83 - - - - - - - - - - - 180.0 - - - 84 ALA 84 e B - - - - - - - - - - 181.1 - 34.6 - 85 VAL 85 E B - 181.1 - - - - - - - - 180.4 - 34.3 - 86 THR 86 E B - - -49.3 - - - - - - - 181.6 -3.5 35.4 - * +* +* 87 THR 87 E B - - -52.7 - - - - - - - 176.2 - 34.6 - 88 MET 88 E B - - -83.7 - - - - - - - 181.8 -2.7 32.9 - * * 89 HIS 89 E B - - -62.9 - - - - - - - 182.1 -2.7 33.1 - 90 VAL 90 E B - 179.3 - - - - - - - - 180.0 -3.0 33.6 - * * 91 ILE 91 E B - - -65.6 - - - - - - - 184.6 -3.0 34.1 - * * 92 ILE 92 E B - - -62.0 - - - - - - - 173.1 -.7 36.2 - * +* +* 93 GLN 93 e B - - -60.3 179.5 - - - - - - 182.9 -2.2 34.6 - 94 ALA 94 B - - - - - - - - - - 174.3 -.6 34.1 - +* +* 95 PRO 95 - - - - - -66.2 - - - - - 180.5 - 39.0 - * * 96 VAL 96 S b - 184.3 - - - - - - - - 179.9 - 33.2 - 97 THR 97 b - 184.2 - - - - - - - - 177.4 -1.3 35.0 - 98 GLU 98 S B - 183.5 - 182.3 - - - - - - 180.7 - 34.1 - 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 ----------------------------------------------------------------------------------------------------------------------------------- 99 LYS 99 l - 177.4 - - - - - - - - 174.7 - 30.2 - * * 100 GLU 100 b - 195.4 - - - - - - - - 183.7 - 32.8 - 101 LYS 101 - - 180.8 - - - - - - - - - - 34.5 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: * * * * * * ** +* +* +* ** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 55.9 183.4 -61.6 178.0 -63.8 -65.5 -37.2 - - - 179.8 -2.0 34.3 Standard deviations: 6.0 6.0 7.7 7.3 7.3 7.5 11.0 - - - 3.4 .9 1.9 Numbers of values: 13 30 39 21 6 11 11 0 0 0 100 53 96 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 GLU 1 - 1.238 1.522 1.541 1.459 - 116.11 120.67 111.00 110.34 110.99 123.21 2 ALA 2 1.319 1.230 1.513 1.532 1.452 122.83 115.63 120.91 110.69 109.61 111.68 123.32 3 GLU 3 1.302 1.232 1.521 1.542 1.425 122.66 116.89 120.50 108.76 110.55 111.84 122.61 +* +* +* 4 VAL 4 1.314 1.232 1.511 1.560 1.455 121.29 113.50 122.14 111.55 110.10 112.48 124.35 * * * * 5 HIS 5 1.280 1.236 1.535 1.527 1.464 126.40 116.32 121.00 111.82 113.84 112.91 122.67 *** +** * *** 6 ASN 6 1.310 1.240 1.507 1.539 1.457 122.21 114.88 121.54 111.62 108.35 112.16 123.59 * * * 7 GLN 7 1.317 1.229 1.507 1.550 1.432 123.06 118.75 119.25 109.93 105.86 112.03 122.01 * * * +* +* 8 LEU 8 1.296 1.228 1.502 1.553 1.426 118.53 116.59 120.80 111.54 110.71 114.30 122.61 ** * * +* +* ** ** 9 GLU 9 1.301 1.226 1.493 1.532 1.422 120.24 115.62 121.22 108.87 109.68 113.78 123.16 +* +* +* +* +* 10 ILE 10 1.282 1.238 1.502 1.565 1.430 122.03 115.76 120.69 109.18 109.49 111.12 123.50 *** * * *** 11 LYS 11 1.294 1.246 1.500 1.534 1.426 121.19 116.33 120.53 110.01 108.17 114.69 123.13 ** * +* * ** ** 12 PHE 12 1.288 1.224 1.501 1.522 1.431 121.11 117.00 120.11 110.15 109.60 109.49 122.89 +** * * +** 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 ----------------------------------------------------------------------------------------------------------------------------------- 13 ARG 13 1.308 1.232 1.508 1.534 1.439 120.85 115.13 121.18 111.84 111.27 111.79 123.68 * * * 14 LEU 14 1.307 1.238 1.518 1.535 1.444 123.26 115.67 121.08 107.37 110.32 109.53 123.22 +* * +* 15 THR 15 1.317 1.229 1.545 1.553 1.459 122.72 113.80 122.42 110.43 108.59 109.89 123.74 * * 16 ASP 16 1.311 1.222 1.541 1.548 1.465 124.99 116.21 121.25 110.32 110.59 107.63 122.54 * +* +* +* 17 GLY 17 1.327 1.235 1.509 - 1.458 121.42 115.85 121.26 - 112.21 - 122.88 18 SER 18 1.296 1.235 1.517 1.525 1.428 122.07 116.95 120.32 110.89 109.06 109.19 122.69 ** +* ** 19 ASP 19 1.309 1.230 1.499 1.539 1.424 121.25 115.02 121.07 111.95 112.06 112.97 123.90 * * +* * +* 20 ILE 20 1.296 1.236 1.520 1.564 1.444 123.99 116.35 119.50 109.58 108.78 110.24 124.11 ** * ** 21 GLY 21 1.340 1.243 1.527 - 1.457 122.54 117.47 120.20 - 112.81 - 122.33 * * 22 PRO 22 1.340 1.243 1.524 1.524 1.461 123.23 114.94 121.89 110.32 114.52 103.79 123.16 * * * 23 LYS 23 1.301 1.219 1.473 1.532 1.442 122.64 115.80 120.23 110.22 108.10 112.02 123.96 +* ** * ** 24 ALA 24 1.264 1.250 1.508 1.515 1.446 121.61 115.64 121.02 110.61 111.02 111.00 123.34 *4.6* *4.6* 25 PHE 25 1.305 1.218 1.494 1.531 1.431 122.36 118.03 120.19 107.44 108.02 111.27 121.68 +* * * * * +* 26 PRO 26 1.308 1.239 1.529 1.520 1.452 121.78 116.16 120.89 109.11 111.44 103.76 122.95 ** ** 27 ASP 27 1.314 1.210 1.518 1.551 1.456 122.49 116.65 120.81 111.42 111.46 111.66 122.48 * * * * 28 ALA 28 1.304 1.237 1.548 1.520 1.455 121.32 117.36 120.21 110.56 112.54 110.30 122.43 +* * +* 29 THR 29 1.325 1.232 1.546 1.542 1.462 122.00 115.88 120.94 111.54 112.01 109.98 123.16 * * * 30 THR 30 1.324 1.244 1.538 1.544 1.444 123.73 116.02 121.03 109.21 112.55 109.81 122.94 * * 31 VAL 31 1.329 1.232 1.527 1.554 1.455 122.47 116.33 121.07 110.71 109.81 111.91 122.60 32 SER 32 1.317 1.219 1.529 1.529 1.431 121.16 116.73 120.22 113.07 109.91 110.15 122.90 * +* +* 33 ALA 33 1.336 1.232 1.528 1.518 1.461 121.63 115.83 120.92 110.44 110.45 110.55 123.25 34 LEU 34 1.326 1.232 1.537 1.533 1.418 123.76 116.42 120.72 111.56 109.78 107.57 122.83 ** * +* ** 35 LYS 35 1.331 1.224 1.513 1.525 1.452 121.36 116.10 120.48 110.29 110.37 112.03 123.40 36 GLU 36 1.325 1.244 1.532 1.528 1.463 122.53 116.12 120.90 110.14 110.75 110.83 122.98 37 THR 37 1.328 1.219 1.537 1.548 1.438 121.77 116.95 120.14 110.55 110.08 111.75 122.85 * * 38 VAL 38 1.339 1.223 1.520 1.560 1.476 122.32 114.55 121.33 107.50 108.99 112.03 124.08 39 ILE 39 1.322 1.229 1.533 1.556 1.459 123.93 115.65 121.25 108.98 110.39 109.99 123.09 * * 40 SER 40 1.314 1.227 1.539 1.521 1.441 122.24 117.07 120.47 110.90 112.07 109.59 122.46 * * 41 GLU 41 1.330 1.240 1.539 1.516 1.437 122.31 116.51 120.62 109.50 111.67 109.80 122.86 * * 42 TRP 42 1.322 1.241 1.520 1.551 1.453 121.94 118.46 119.50 110.39 106.86 109.79 121.97 * * +* +* 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 ----------------------------------------------------------------------------------------------------------------------------------- 43 PRO 43 1.340 1.237 1.533 1.514 1.465 122.58 115.28 121.34 110.75 112.03 103.40 123.39 * * 44 ARG 44 1.314 1.229 1.526 1.528 1.457 123.48 115.75 120.81 111.05 111.64 108.93 123.42 * * 45 GLU 45 1.317 1.242 1.532 1.533 1.472 122.95 116.13 120.79 109.53 111.70 110.65 123.08 46 LYS 46 1.323 1.248 1.508 1.526 1.419 122.67 113.54 121.79 111.45 113.45 110.93 124.67 ** * * ** 47 GLU 47 1.310 1.262 1.510 1.517 1.442 125.22 114.55 122.24 107.17 113.12 109.05 123.19 * +* +* +* +* 48 ASN 48 1.298 1.233 1.494 1.527 1.404 122.52 112.54 122.42 112.01 106.90 112.88 124.56 ** * +** +* * +* * +** 49 GLY 49 1.294 1.228 1.499 - 1.413 123.20 117.67 120.02 - 113.02 - 122.31 +** ** +* +** 50 PRO 50 1.335 1.225 1.531 1.529 1.482 123.85 117.45 120.37 109.18 115.09 102.89 122.14 * * * 51 LYS 51 1.302 1.203 1.500 1.537 1.443 119.25 116.65 120.44 108.75 112.36 115.22 122.87 +* * * * +** +** 52 THR 52 1.309 1.231 1.542 1.532 1.437 121.06 114.52 121.51 112.52 115.31 110.52 123.94 * * +* * +* 53 VAL 53 1.336 1.235 1.537 1.576 1.472 125.94 117.41 120.09 110.53 115.14 111.00 122.50 * ** * ** 54 LYS 54 1.314 1.222 1.527 1.538 1.456 120.91 117.29 120.51 109.91 112.00 111.13 122.19 * * 55 GLU 55 1.313 1.245 1.536 1.537 1.456 120.26 116.12 121.17 109.49 110.96 110.07 122.70 * * 56 VAL 56 1.316 1.242 1.547 1.570 1.443 121.45 115.92 121.48 111.21 112.55 110.62 122.58 * * * 57 LYS 57 1.320 1.234 1.521 1.529 1.439 122.69 117.02 120.23 110.38 108.80 110.51 122.74 58 LEU 58 1.312 1.241 1.538 1.568 1.443 121.24 116.48 120.48 112.50 108.15 108.16 123.04 * +* * * * +* 59 ILE 59 1.324 1.242 1.524 1.566 1.459 122.48 115.36 121.37 109.81 110.64 111.46 123.25 60 SER 60 1.301 1.243 1.512 1.537 1.429 122.85 116.18 119.85 110.75 107.26 110.45 123.81 ** +* * ** 61 ALA 61 1.334 1.239 1.528 1.532 1.471 123.73 115.37 121.22 111.84 111.31 111.15 123.38 * * 62 GLY 62 1.321 1.237 1.519 - 1.438 121.76 116.87 120.49 - 112.74 - 122.64 63 LYS 63 1.324 1.229 1.506 1.537 1.423 122.92 116.61 120.09 108.57 109.48 110.39 123.30 +* +* 64 VAL 64 1.309 1.240 1.514 1.552 1.446 121.61 116.83 120.41 109.01 107.57 111.83 122.76 * * * 65 LEU 65 1.301 1.240 1.516 1.536 1.422 121.32 114.42 121.48 111.65 112.45 112.31 124.07 ** +* * ** 66 GLU 66 1.310 1.212 1.520 1.527 1.444 124.24 117.92 119.86 110.27 107.76 107.42 122.22 * * * +* +* 67 ASN 67 1.311 1.226 1.538 1.548 1.475 120.51 116.44 120.65 110.58 112.28 112.49 122.89 * * * 68 SER 68 1.327 1.244 1.547 1.523 1.459 122.36 116.82 120.66 111.55 113.52 109.72 122.52 * * 69 LYS 69 1.305 1.228 1.513 1.517 1.430 122.27 116.61 120.47 110.34 109.90 112.14 122.86 +* * +* 70 THR 70 1.292 1.243 1.521 1.517 1.418 122.84 115.92 120.77 109.23 111.16 108.65 123.31 +** ** +* +** 71 VAL 71 1.330 1.228 1.538 1.566 1.459 122.54 114.51 121.64 110.16 108.62 111.12 123.84 72 LYS 72 1.326 1.236 1.524 1.521 1.455 125.95 115.59 121.02 109.31 111.05 108.24 123.37 ** * ** 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 ----------------------------------------------------------------------------------------------------------------------------------- 73 ASP 73 1.317 1.232 1.538 1.535 1.462 123.01 115.84 121.40 111.31 110.93 109.17 122.73 74 TYR 74 1.319 1.236 1.526 1.516 1.442 122.44 116.24 121.11 110.51 111.68 110.06 122.65 75 ARG 75 1.311 1.241 1.524 1.510 1.413 122.61 116.25 120.65 111.24 108.79 107.23 123.07 * ** +* ** 76 SER 76 1.295 1.232 1.527 1.548 1.430 121.92 118.53 119.53 111.19 108.10 108.68 121.86 ** * * * * ** 77 PRO 77 1.350 1.239 1.517 1.520 1.458 122.09 115.34 121.31 109.54 110.86 104.74 123.34 * +* +* 78 VAL 78 1.290 1.230 1.516 1.552 1.444 122.69 114.62 121.44 110.71 109.74 110.53 123.93 +** +** 79 SER 79 1.321 1.233 1.529 1.536 1.475 124.34 114.03 122.12 111.78 110.39 110.84 123.75 * * * 80 ASN 80 1.294 1.243 1.519 1.560 1.443 124.53 118.55 118.95 110.20 104.62 108.87 122.49 +** * +* * * ** +** 81 LEU 81 1.309 1.241 1.503 1.485 1.388 122.49 115.31 121.34 108.43 109.32 108.86 123.33 * * ** +*** +*** 82 ALA 82 1.270 1.232 1.491 1.521 1.410 122.04 114.87 121.06 111.73 110.07 112.49 123.97 **** +* +** * **** 83 GLY 83 1.304 1.230 1.481 - 1.424 121.46 114.99 121.39 - 109.51 - 123.51 +* +* +* * +* 84 ALA 84 1.287 1.240 1.489 1.523 1.419 122.27 116.94 120.08 110.80 107.86 110.55 122.98 *** +* ** * *** 85 VAL 85 1.295 1.235 1.504 1.542 1.421 119.83 114.45 121.63 109.23 108.97 112.32 123.91 ** * +* * ** 86 THR 86 1.277 1.241 1.528 1.550 1.420 123.53 117.45 120.20 110.64 107.50 109.65 122.27 +*** +* * * * +*** 87 THR 87 1.301 1.239 1.527 1.538 1.427 119.92 115.78 121.21 109.71 110.63 110.61 123.01 +* +* +* 88 MET 88 1.302 1.237 1.497 1.533 1.438 122.12 116.10 120.66 111.34 109.82 111.81 123.22 +* * * +* 89 HIS 89 1.307 1.236 1.493 1.538 1.437 121.29 115.39 120.96 111.05 109.38 112.00 123.63 +* +* * +* 90 VAL 90 1.288 1.242 1.498 1.541 1.424 121.93 113.92 121.87 110.62 110.26 111.49 124.20 +** * +* * +** 91 ILE 91 1.281 1.242 1.505 1.529 1.408 123.35 114.27 121.76 111.70 109.08 110.02 123.97 *** +** * *** 92 ILE 92 1.286 1.238 1.510 1.554 1.422 123.26 116.47 120.59 108.95 110.54 109.56 122.94 *** +* * *** 93 GLN 93 1.305 1.229 1.507 1.534 1.431 120.81 116.15 120.81 110.38 106.61 111.16 123.02 +* * +* +* 94 ALA 94 1.294 1.241 1.514 1.525 1.442 121.49 117.99 119.96 110.71 111.04 110.08 122.04 ** ** 95 PRO 95 1.342 1.238 1.533 1.535 1.464 122.18 117.30 120.11 110.14 109.88 103.57 122.59 96 VAL 96 1.314 1.246 1.527 1.543 1.448 120.73 115.24 121.16 109.97 109.95 112.52 123.47 * * 97 THR 97 1.310 1.244 1.527 1.566 1.423 123.16 116.56 120.56 110.36 108.77 110.41 122.86 * +* +* 98 GLU 98 1.303 1.240 1.499 1.526 1.429 121.65 115.53 120.39 110.10 108.32 111.75 124.07 +* * +* * +* 99 LYS 99 1.308 1.236 1.523 1.551 1.437 123.72 114.64 121.89 113.10 111.25 113.14 123.27 * * * * +* +* +* 100 GLU 100 1.304 1.240 1.521 1.552 1.421 122.34 113.33 122.40 113.77 106.07 110.99 123.97 +* * +* * +* +* +* 101 LYS 101 1.303 - 1.507 1.574 1.427 124.65 - - 113.18 106.00 109.30 - +* ** +* +* +* +* ** 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 ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *4.6* +* ** ** +*** +** +* * +* ** +** * *4.6* ----------------------------------------------------------------------------------------------------------------------------------- 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 94 1.264 1.340 1.309 .015 *4.6* * C-N (Pro) 1.341 .016 6 1.308 1.350 1.336 .013 ** C-O C-O 1.231 .020 100 1.203 1.262 1.235 .009 * +* CA-C CH1E-C (except Gly) 1.525 .021 96 1.473 1.548 1.520 .016 ** * CH2G*-C (Gly) 1.516 .018 5 1.481 1.527 1.507 .016 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 8 1.515 1.532 1.523 .006 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 26 1.517 1.576 1.551 .014 * CH1E-CH2E (the rest) 1.530 .020 62 1.485 1.574 1.533 .014 ** ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.388 1.476 1.441 .018 +*** NH1-CH2G* (Gly) 1.451 .016 5 1.413 1.458 1.438 .018 ** N-CH1E (Pro) 1.466 .015 6 1.452 1.482 1.464 .009 * ------------------------------------------------------------------------------------------------------------- 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 89 112.54 118.75 115.97 1.21 +* * CH2G*-C-NH1 (Gly) 116.4 2.1 5 114.99 117.67 116.57 1.01 CH1E-C-N (Pro) 116.9 1.5 6 114.94 117.45 116.08 .99 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 94 121.68 124.67 123.12 .63 * O-C-N (Pro) 122.0 1.4 6 122.14 123.39 122.93 .44 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.53 126.40 122.38 1.40 +* +** C-NH1-CH2G* (Gly) 120.6 1.7 5 121.42 123.20 122.08 .69 +* C-N-CH1E (Pro) 122.6 5.0 6 121.78 123.85 122.62 .71 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 95 118.95 122.42 120.86 .70 * CH2G*-C-O (Gly) 120.8 2.1 5 120.02 121.39 120.67 .56 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 8 110.44 111.84 110.92 .51 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 26 107.50 112.52 110.14 1.07 +* CH2E-CH1E-C (the rest) 110.1 1.9 62 107.17 113.77 110.53 1.36 +* +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.62 115.31 110.05 2.00 ** * NH1-CH2G*-C (Gly) 112.5 2.9 5 109.51 113.02 112.06 1.30 * N-CH1E-C (Pro) 111.8 2.5 6 109.88 115.09 112.30 1.89 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 8 110.08 112.49 110.98 .75 * NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 26 108.65 112.52 110.83 1.00 +* N-CH1E-CH2E (Pro) 103.0 1.1 6 102.89 104.74 103.69 .56 +* NH1-CH1E-CH2E (the rest) 110.5 1.7 56 107.23 115.22 110.76 1.84 +* +** ------------------------------------------------------------------------------------------------------------- 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] 75 85.2% Residues in additional allowed regions [a,b,l,p] 13 14.8% 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 5 Number of proline residues 6 ---- Total number of residues 101 Based on the analysis of 118 structures of resolution of at least 2.0 Angstroms and R-factor no greater than 20%, a good quality model would be expected to have over 90% in the most favoured regions [E,H,L]. S T E R E O C H E M I S T R Y O F M A I N - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. %-tage residues in A, B, L 88 85.2 83.8 10.0 .1 Inside b. Omega angle st dev 100 3.4 6.0 3.0 -.9 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 96 1.9 3.1 1.6 -.8 Inside e. H-bond energy st dev 53 .9 .8 .2 .5 Inside f. Overall G-factor 101 .0 -.4 .3 1.2 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 13 6.0 18.1 6.5 -1.9 BETTER b. Chi-1 trans st dev 30 6.0 19.0 5.3 -2.4 BETTER c. Chi-1 gauche plus st dev 39 7.7 17.5 4.9 -2.0 BETTER d. Chi-1 pooled st dev 82 8.3 18.2 4.8 -2.0 BETTER e. Chi-2 trans st dev 21 7.3 20.4 5.0 -2.6 BETTER M O R R I S E T A L . C L A S S I F I C A T I O N Mean St.dev Classification Parameter m s 1 2 3 4 Value Class --------- ---- --- ------------------------------------ ----- ----- Phi-psi distribution - - >75.0% >65.0% >55.0% <55.0% 85.2 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 9.3 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .90 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 -.53 Chi1-chi2 distribution -.16 Chi1 only .10 Chi3 & chi4 .30 Omega .04 ------ -.13 ===== Main-chain covalent forces:- Main-chain bond lengths -.15 Main-chain bond angles .35 ------ .14 ===== OVERALL AVERAGE -.04 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.