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 - - 180.0 - 180.8 - - - - - - 175.3 - 33.4 - 2 THR 2 B 47.3 - - - - - - - - - 187.1 - 33.9 - * * * 3 GLU 3 e b - - -64.4 165.1 - - - - - - 179.8 -.9 36.4 - +* +* 4 VAL 4 E B - - -64.7 - - - - - - - 175.6 - 33.0 - 5 TYR 5 E B 47.3 - - - - - - - - - 172.4 -3.2 32.2 - * * +* +* 6 ASP 6 E B - 185.7 - - - - - - - - 183.0 - 34.5 - 7 LEU 7 E B 41.9 - - - - - - - - - 181.7 -3.2 28.8 - * +* * +* 8 GLU 8 E B - 176.4 - 176.4 - - - - - - 181.7 -2.7 36.2 - 9 ILE 9 E B - - -56.2 - - - - - - - 175.2 -3.4 34.9 - +* +* 10 THR 10 E B 45.9 - - - - - - - - - 185.5 -3.3 33.6 - * +* +* 11 THR 11 E B - - -39.5 - - - - - - - 179.2 - 35.4 - +* +* 12 ASN 12 e A - 175.7 - - - - - - - - 185.7 -1.8 37.8 - * * 13 ALA 13 T A - - - - - - - - - - 179.0 - 32.4 - 14 THR 14 t B 54.8 - - - - - - - - - 179.2 -.9 33.0 - +* +* 15 ASP 15 S A - 184.4 - - - - - - - - 181.1 - 34.5 - 16 PHE 16 S B - - -63.2 - - - - - - - 175.0 - 35.2 - 17 PRO 17 - - - - - -71.9 - - - - - 181.6 - 38.9 - * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 18 MET 18 E B - - -59.3 - - - - - - - 180.3 -3.1 34.6 - * * 19 GLU 19 E B - - -57.7 173.5 - - - - - - 183.2 -.6 34.8 - +* +* 20 LYS 20 E B - - -78.0 - - - - - - - 177.2 -2.7 35.2 - 21 LYS 21 E B - 182.6 - 183.3 - - - - - - 180.1 - 34.9 - 22 TYR 22 E B - - -70.4 - - - - - - - 179.5 -2.0 33.3 - 23 PRO 23 E - - - - - -64.3 - - - - - 179.1 - 38.8 - * * 24 ALA 24 e A - - - - - - - - - - 180.3 -2.5 33.0 - 25 GLY 25 T - - - - - - - - - - - 178.7 - - - 26 MET 26 t B - 183.4 - - - - - - - - 182.0 -2.1 33.0 - 27 SER 27 h B 54.7 - - - - - - - - - 173.5 - 36.4 - * * 28 LEU 28 H A - 179.0 - 162.3 - -58.4 -39.5 - - - 183.0 -1.0 35.8 - * * 29 ASN 29 H A - - -69.0 - - -62.5 -45.3 - - - 182.8 - 31.3 - 30 ASP 30 H A - 188.9 - - - -71.8 -37.2 - - - 182.5 - 34.9 - 31 LEU 31 H A - 192.6 - 171.1 - -64.1 -49.0 - - - 178.2 -2.1 35.0 - 32 LYS 32 H A - - -65.1 189.1 - -70.4 -36.4 - - - 180.1 -2.7 31.9 - 33 LYS 33 H A - 194.5 - - - -59.4 -26.6 - - - 176.0 -2.8 35.1 - * * 34 LYS 34 H A - 193.1 - - - -74.1 -38.2 - - - 177.7 -1.4 36.5 - 35 LEU 35 H A - - -64.4 181.0 - -76.6 -42.7 - - - 178.8 -1.2 35.1 - * * 36 GLU 36 H A - - -65.0 - - -59.1 -30.8 - - - 174.2 -4.2 34.6 - * +** +** 37 LEU 37 H A - 180.6 - - - -57.7 -37.0 - - - 179.1 -.9 34.8 - +* +* 38 VAL 38 H A - 182.7 - - - -89.2 -33.8 - - - 182.3 -1.3 34.8 - ** ** 39 VAL 39 H A - 181.1 - - - -78.4 -23.6 - - - 178.1 -2.8 33.5 - * * * 40 GLY 40 h - - - - - - - - - - - 180.0 -2.6 - - 41 THR 41 B - - -50.1 - - - - - - - 177.3 - 34.4 - * * 42 THR 42 g B - - -43.3 - - - - - - - 186.5 - 35.6 - +* * +* 43 VAL 43 G A - 184.3 - - - - - - - - 179.2 - 32.7 - 44 ASP 44 G A - 180.2 - - - - - - - - 181.2 - 34.1 - 45 SER 45 e A - - -59.5 - - - - - - - 186.4 -1.0 37.4 - * * * * 46 MET 46 E B - 184.3 - - - - - - - - 171.6 -1.1 36.1 - * * * 47 ARG 47 E B - - -77.9 - - - - - - - 186.4 -3.4 32.0 - * +* +* 48 ILE 48 E B - - -59.0 - - - - - - - 181.4 - 33.6 - 49 GLN 49 E B - - -65.2 - - - - - - - 178.7 -2.8 32.9 - * * 50 LEU 50 E B - 189.8 - 172.3 - - - - - - 174.0 -2.8 34.9 - * * * 51 PHE 51 E B - - -69.4 - - - - - - - 184.4 -3.4 33.5 - +* +* 52 ASP 52 e b - 197.8 - - - - - - - - 180.6 -1.5 35.5 - 53 GLY 53 S - - - - - - - - - - - 177.4 - - - 54 ASP 54 S a 58.1 - - - - - - - - - 180.2 - 31.2 - 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 ASP 55 S ~a - 176.7 - - - - - - - - 188.0 - 34.6 - ** * ** 56 GLN 56 e B 57.5 - - 187.1 - - - - - - 181.2 - 30.5 - 57 LEU 57 E B - 184.2 - 164.8 - - - - - - 181.3 - 34.6 - 58 LYS 58 E A - - -68.5 - - - - - - - 179.9 -3.1 34.4 - * * 59 GLY 59 E - - - - - - - - - - - 177.0 -1.0 - - * * 60 GLU 60 E B - 180.0 - - - - - - - - 182.8 - 36.8 - 61 LEU 61 e a - - -56.2 - - - - - - - 176.7 -3.0 32.5 - * * 62 THR 62 l - 200.7 - - - - - - - - 179.2 - 27.5 - * +* +* 63 ASP 63 B - - -59.9 - - - - - - - 178.5 - 35.0 - 64 GLY 64 - - - - - - - - - - - 171.9 -.6 - - * +* +* 65 ALA 65 S A - - - - - - - - - - 178.4 - 33.2 - 66 LYS 66 S B 57.0 - - 180.8 - - - - - - 182.3 - 34.4 - 67 SER 67 B B - - -43.6 - - - - - - - 174.0 - 38.1 - +* * * +* 68 LEU 68 T A - - -69.4 189.9 - - - - - - 178.2 -1.9 31.6 - 69 LYS 69 T A - 185.5 - 182.1 - - - - - - 178.9 -1.7 35.4 - 70 ASP 70 T A - 188.5 - - - - - - - - 176.9 - 35.3 - 71 LEU 71 T A - - -69.8 180.4 - - - - - - 179.0 -1.2 33.7 - * * 72 GLY 72 T - - - - - - - - - - - 181.1 -1.2 - - * * 73 VAL 73 t B - 182.3 - - - - - - - - 176.0 -3.1 34.8 - * * 74 ARG 74 t b - - -55.0 180.8 - - - - - - 177.9 -.6 35.9 - +* +* 75 ASP 75 T B - - -56.8 - - - - - - - 175.9 - 35.5 - 76 GLY 76 T - - - - - - - - - - - 178.1 -3.6 - - ** ** 77 TYR 77 e B - - -73.7 - - - - - - - 180.9 -1.0 31.2 - * * 78 ARG 78 E B - 182.2 - 182.5 - - - - - - 180.7 -2.4 37.2 - 79 ILE 79 E B - - -60.8 - - - - - - - 180.4 -3.0 34.3 - * * 80 HIS 80 E B - 173.7 - - - - - - - - 176.5 -3.5 34.3 - +* +* 81 ALA 81 E B - - - - - - - - - - 179.4 -2.6 34.0 - 82 VAL 82 E B 59.1 - - - - - - - - - 180.4 -2.9 33.8 - * * 83 ASP 83 E B 70.4 - - - - - - - - - 180.3 - 34.0 - 84 VAL 84 e A - - -62.0 - - - - - - - 183.4 -2.8 34.7 - 85 THR 85 S A - 184.2 - - - - - - - - 179.8 - 32.7 - 86 GLY 86 S - - - - - - - - - - - 182.3 - - - 87 GLY 87 - - - - - - - - - - - 179.8 - - - 88 ASN 88 S B - 185.4 - - - - - - - - 177.1 - 34.9 - 89 GLU 89 l - - -58.8 179.0 - - - - - - 172.9 - 31.8 - * * 90 ASP 90 - - 176.8 - - - - - - - - - -.6 33.0 - +* +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * * +* ** * * +** +* +** ----------------------------------------------------------------------------------------------------------------------------------- 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 ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 54.0 184.3 -61.7 178.0 -68.1 -68.5 -36.7 - - - 179.5 -2.2 34.3 Standard deviations: 8.0 6.4 9.1 8.0 5.4 9.9 7.3 - - - 3.4 1.0 2.0 Numbers of values: 11 32 32 19 2 12 12 0 0 0 89 51 81 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 - 1.223 1.509 1.543 1.474 - 116.99 120.15 110.57 109.74 111.74 122.86 2 THR 2 1.327 1.247 1.504 1.543 1.422 120.26 115.00 121.29 111.59 107.63 110.98 123.70 +* * * +* 3 GLU 3 1.297 1.221 1.478 1.529 1.434 123.45 115.75 120.79 109.03 108.44 109.48 123.43 ** ** * ** 4 VAL 4 1.269 1.230 1.506 1.565 1.440 121.98 115.41 120.66 109.91 110.64 113.09 123.87 **** **** 5 TYR 5 1.296 1.237 1.508 1.560 1.448 122.85 115.69 120.98 111.06 111.36 112.61 123.22 ** +* * ** 6 ASP 6 1.300 1.230 1.480 1.502 1.440 121.19 115.30 121.11 109.30 107.31 111.98 123.55 ** ** * * ** 7 LEU 7 1.249 1.241 1.499 1.533 1.406 122.50 114.37 121.76 113.59 113.95 113.26 123.85 *5.7* * +** +* +* *5.7* 8 GLU 8 1.291 1.221 1.502 1.512 1.424 123.37 115.31 121.29 110.56 108.75 107.84 123.37 +** * +* +* +** 9 ILE 9 1.283 1.229 1.509 1.558 1.434 122.23 115.17 121.22 108.29 109.67 112.22 123.60 *** * *** 10 THR 10 1.274 1.224 1.492 1.534 1.424 123.60 117.47 120.14 110.71 107.76 112.17 122.39 +*** +* +* * * +*** 11 THR 11 1.278 1.232 1.504 1.549 1.410 119.98 112.90 121.97 108.99 109.24 111.06 125.12 +*** +** +* * +*** 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 ----------------------------------------------------------------------------------------------------------------------------------- 12 ASN 12 1.261 1.239 1.522 1.528 1.460 126.99 115.48 121.97 108.49 111.37 106.83 122.55 *4.9* +** ** *4.9* 13 ALA 13 1.291 1.232 1.527 1.502 1.414 120.28 117.26 120.46 112.61 113.38 109.60 122.24 +** ** * +** 14 THR 14 1.311 1.240 1.522 1.554 1.448 120.26 116.55 120.58 110.57 110.66 112.12 122.86 * * 15 ASP 15 1.315 1.234 1.512 1.538 1.457 121.25 114.91 121.55 110.07 109.17 110.86 123.50 * * 16 PHE 16 1.308 1.238 1.521 1.535 1.437 122.59 117.80 120.28 109.04 110.11 110.48 121.89 * * * 17 PRO 17 1.341 1.235 1.531 1.540 1.457 122.38 116.74 120.85 109.93 110.28 104.02 122.41 18 MET 18 1.301 1.225 1.511 1.538 1.443 121.31 116.68 120.40 110.08 109.27 110.71 122.92 +* +* 19 GLU 19 1.299 1.226 1.505 1.506 1.444 121.63 116.01 120.98 110.36 108.95 109.87 122.98 ** * ** 20 LYS 20 1.283 1.229 1.511 1.517 1.419 122.79 115.95 120.80 110.39 111.24 108.94 123.24 *** ** *** 21 LYS 21 1.305 1.232 1.520 1.531 1.431 121.96 116.50 120.61 110.11 108.93 110.24 122.89 +* * +* 22 TYR 22 1.301 1.231 1.515 1.547 1.457 122.06 118.40 119.87 110.62 109.94 111.84 121.72 +* * +* 23 PRO 23 1.346 1.232 1.516 1.525 1.457 122.25 115.64 120.86 109.19 112.64 104.33 123.48 * * * 24 ALA 24 1.319 1.232 1.514 1.514 1.462 123.46 115.01 121.20 111.31 111.74 110.48 123.74 25 GLY 25 1.302 1.235 1.521 - 1.442 122.04 117.12 120.59 - 112.80 - 122.29 +* +* 26 MET 26 1.325 1.240 1.528 1.542 1.451 120.95 115.81 120.69 111.26 110.30 111.35 123.50 27 SER 27 1.310 1.243 1.505 1.515 1.434 123.38 115.37 121.03 109.17 111.52 108.28 123.60 * * * * 28 LEU 28 1.323 1.236 1.505 1.541 1.457 122.13 115.12 121.07 110.73 109.07 108.29 123.81 * * 29 ASN 29 1.312 1.215 1.501 1.529 1.455 121.02 117.44 119.60 110.08 112.66 113.87 122.93 * * +* +* 30 ASP 30 1.324 1.244 1.496 1.507 1.470 120.77 115.49 121.03 108.11 110.84 111.28 123.47 * * * * 31 LEU 31 1.321 1.236 1.494 1.548 1.440 121.52 115.39 121.59 111.32 107.18 109.64 123.00 * * * 32 LYS 32 1.304 1.139 1.477 1.447 1.372 120.39 120.08 117.83 111.43 114.48 110.90 122.08 +* *4.6* ** **** *4.5* +* +* * *4.6* 33 LYS 33 1.311 1.232 1.552 1.530 1.459 121.68 115.70 121.38 110.95 110.07 108.40 122.92 * * * * 34 LYS 34 1.322 1.234 1.544 1.529 1.446 123.29 115.13 121.54 110.08 108.82 107.73 123.33 +* +* 35 LEU 35 1.317 1.209 1.522 1.521 1.449 123.94 116.29 120.43 110.12 111.23 109.10 123.27 * * * 36 GLU 36 1.317 1.218 1.501 1.519 1.435 125.32 115.57 121.03 110.26 110.31 110.15 123.38 * * ** ** 37 LEU 37 1.312 1.227 1.544 1.541 1.445 122.86 115.99 121.01 111.01 109.61 109.28 122.95 * * 38 VAL 38 1.321 1.219 1.538 1.558 1.460 123.07 116.60 120.83 109.08 110.25 111.04 122.54 39 VAL 39 1.324 1.232 1.532 1.574 1.475 121.87 116.63 121.13 110.48 111.24 111.37 122.23 * * 40 GLY 40 1.309 1.230 1.503 - 1.443 120.82 116.09 120.96 - 111.81 - 122.96 * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 41 THR 41 1.308 1.242 1.556 1.563 1.436 121.15 117.78 119.98 112.61 108.27 108.86 122.13 +* * * +* * +* +* 42 THR 42 1.306 1.243 1.536 1.533 1.431 122.33 116.67 120.19 109.48 107.44 110.17 123.07 +* * * +* 43 VAL 43 1.315 1.223 1.546 1.560 1.464 122.51 116.70 120.87 110.88 111.90 111.60 122.41 * * 44 ASP 44 1.327 1.226 1.523 1.529 1.477 122.20 116.15 121.14 109.23 111.59 111.12 122.71 * * 45 SER 45 1.310 1.234 1.524 1.492 1.418 122.63 115.71 121.15 108.87 111.02 106.89 123.14 * +* ** ** ** 46 MET 46 1.290 1.221 1.530 1.528 1.437 122.35 115.79 120.91 109.58 111.36 108.23 123.22 +** * * +** 47 ARG 47 1.303 1.236 1.500 1.547 1.462 123.63 116.65 120.15 111.08 108.21 113.82 123.17 +* * * * +* +* 48 ILE 48 1.298 1.232 1.521 1.585 1.447 121.39 116.37 120.66 108.88 110.27 113.42 122.94 ** +* * ** 49 GLN 49 1.309 1.233 1.508 1.537 1.433 121.78 116.26 120.75 109.80 111.56 112.68 122.99 * * * * 50 LEU 50 1.311 1.238 1.509 1.577 1.464 120.87 115.25 121.11 109.74 108.88 111.01 123.62 * ** ** 51 PHE 51 1.299 1.239 1.504 1.533 1.430 122.90 116.31 120.73 110.94 107.67 112.06 122.94 ** * * ** 52 ASP 52 1.294 1.235 1.518 1.534 1.448 120.91 115.68 121.04 110.67 108.93 108.74 123.26 +** * +** 53 GLY 53 1.281 1.239 1.503 - 1.433 121.81 115.46 121.11 - 110.24 - 123.43 *** * *** 54 ASP 54 1.329 1.245 1.543 1.573 1.431 121.95 116.94 120.15 113.12 110.75 112.19 122.86 ** * +* ** 55 ASP 55 1.330 1.225 1.520 1.536 1.453 123.56 116.49 120.66 108.87 111.46 111.12 122.83 * * 56 GLN 56 1.315 1.258 1.524 1.527 1.446 121.24 113.31 122.07 112.38 114.85 111.70 124.62 * * * * * * 57 LEU 57 1.317 1.234 1.511 1.564 1.439 125.44 115.13 121.44 113.04 109.57 107.99 123.41 +* ** +* * ** 58 LYS 58 1.299 1.224 1.503 1.525 1.437 122.60 116.73 120.55 110.85 110.74 109.75 122.71 ** * * ** 59 GLY 59 1.305 1.246 1.500 - 1.431 118.97 114.20 121.06 - 114.17 - 124.74 +* * * * +* 60 GLU 60 1.306 1.238 1.504 1.540 1.448 124.95 116.02 120.66 109.98 106.07 108.33 123.26 +* +* +* * +* 61 LEU 61 1.290 1.211 1.520 1.543 1.436 121.11 114.04 120.95 111.08 112.41 111.64 124.96 +** * * * +** 62 THR 62 1.300 1.234 1.548 1.599 1.484 128.40 117.01 120.57 112.54 112.93 116.29 122.38 ** * ** * +*** +* +** +*** 63 ASP 63 1.329 1.229 1.488 1.529 1.465 121.36 116.44 120.50 107.10 109.87 112.82 123.05 +* +* * +* 64 GLY 64 1.290 1.212 1.484 - 1.421 120.01 117.02 120.26 - 112.30 - 122.69 +** +* +* +** 65 ALA 65 1.309 1.235 1.514 1.517 1.444 119.78 114.55 121.94 111.25 107.76 111.80 123.49 * * * * 66 LYS 66 1.324 1.242 1.524 1.534 1.435 123.03 117.35 119.95 111.39 108.48 109.87 122.70 * * 67 SER 67 1.311 1.245 1.505 1.511 1.415 121.59 117.08 120.29 107.52 108.06 108.09 122.61 * ** * * * ** 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 ----------------------------------------------------------------------------------------------------------------------------------- 68 LEU 68 1.302 1.226 1.506 1.513 1.437 119.35 115.19 121.21 110.92 110.04 113.57 123.58 +* * * +* +* 69 LYS 69 1.318 1.230 1.519 1.528 1.455 122.23 114.97 121.06 109.54 108.53 110.04 123.92 70 ASP 70 1.333 1.221 1.519 1.520 1.469 123.43 115.40 121.41 109.43 110.29 109.54 123.19 71 LEU 71 1.319 1.238 1.532 1.539 1.473 122.41 116.45 120.78 109.11 111.90 111.83 122.76 72 GLY 72 1.312 1.230 1.508 - 1.443 120.94 116.25 120.85 - 112.21 - 122.90 * * 73 VAL 73 1.306 1.238 1.524 1.546 1.439 121.84 115.37 121.37 108.78 110.07 111.46 123.24 +* * +* 74 ARG 74 1.296 1.240 1.517 1.525 1.443 122.81 116.83 120.24 108.19 107.19 110.89 122.93 ** * * ** 75 ASP 75 1.311 1.240 1.502 1.527 1.455 121.46 115.34 121.07 106.86 109.53 112.27 123.59 * * +* * +* 76 GLY 76 1.282 1.232 1.518 - 1.442 121.77 117.65 120.01 - 114.56 - 122.34 *** *** 77 TYR 77 1.318 1.239 1.493 1.527 1.457 120.23 115.41 121.25 111.16 112.10 113.22 123.34 +* +* +* 78 ARG 78 1.300 1.226 1.518 1.502 1.393 122.54 115.86 121.27 110.53 108.39 106.49 122.87 ** * *** * ** *** 79 ILE 79 1.282 1.225 1.505 1.557 1.425 122.20 115.91 121.02 110.37 108.39 111.48 123.03 *** +* * *** 80 HIS 80 1.278 1.211 1.505 1.540 1.424 122.29 116.32 120.68 111.21 109.72 110.12 122.98 +*** +* +*** 81 ALA 81 1.290 1.234 1.502 1.516 1.419 121.55 116.29 120.63 111.54 109.10 110.10 123.05 +** * ** +** 82 VAL 82 1.294 1.233 1.513 1.563 1.420 121.40 116.41 120.99 111.35 109.50 110.90 122.59 ** +* * ** 83 ASP 83 1.289 1.236 1.502 1.506 1.387 121.49 115.20 121.62 110.79 110.00 110.68 123.11 +** * * +*** +*** 84 VAL 84 1.287 1.227 1.537 1.544 1.432 122.08 116.67 120.97 109.97 111.38 110.06 122.36 *** * *** 85 THR 85 1.322 1.238 1.530 1.555 1.450 120.53 116.41 120.88 111.05 112.41 111.41 122.69 86 GLY 86 1.303 1.247 1.498 - 1.440 120.47 115.67 120.92 - 111.71 - 123.40 +* +* 87 GLY 87 1.315 1.227 1.504 - 1.436 120.88 116.77 120.65 - 111.19 - 122.58 88 ASN 88 1.293 1.239 1.516 1.526 1.420 121.54 115.22 120.29 109.97 109.58 110.33 124.46 +** ** +** 89 GLU 89 1.324 1.235 1.517 1.522 1.445 124.95 115.25 121.80 111.14 113.02 112.02 122.85 +* +* 90 ASP 90 1.290 - 1.499 1.532 1.441 122.11 - - 111.08 108.27 112.38 - +** * * * +** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *5.7* *4.6* ** **** *4.5* +*** +* +* +* +* +** * *5.7* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_17 Page 9 ---------------------------------------- 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 87 1.249 1.333 1.304 .016 *5.7* +* C-N (Pro) 1.341 .016 2 1.341 1.346 1.343 .002 C-O C-O 1.231 .020 89 1.139 1.258 1.231 .013 *4.6* * CA-C CH1E-C (except Gly) 1.525 .021 81 1.477 1.556 1.515 .016 ** * CH2G*-C (Gly) 1.516 .018 9 1.484 1.521 1.504 .010 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 4 1.502 1.517 1.512 .006 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.533 1.599 1.558 .016 ** CH1E-CH2E (the rest) 1.530 .020 59 1.447 1.577 1.529 .019 **** ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 79 1.372 1.484 1.441 .020 *4.5* * NH1-CH2G* (Gly) 1.451 .016 9 1.421 1.443 1.437 .007 +* N-CH1E (Pro) 1.466 .015 2 1.457 1.457 1.457 .000 ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_17 Page 10 ---------------------------------------- +-----------------+ | 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 78 112.90 120.08 115.99 1.06 +* +* CH2G*-C-NH1 (Gly) 116.4 2.1 9 114.20 117.65 116.25 .99 * CH1E-C-N (Pro) 116.9 1.5 2 115.64 116.74 116.19 .55 O-C-N O-C-NH1 (except Pro) 123.0 1.6 87 121.72 125.12 123.11 .62 * O-C-N (Pro) 122.0 1.4 2 122.41 123.48 122.95 .53 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 78 119.35 128.40 122.23 1.51 * +*** C-NH1-CH2G* (Gly) 120.6 1.7 9 118.97 122.04 120.86 .92 C-N-CH1E (Pro) 122.6 5.0 2 122.25 122.38 122.31 .06 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 80 117.83 122.07 120.86 .62 +* CH2G*-C-O (Gly) 120.8 2.1 9 120.01 121.11 120.71 .35 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 4 111.25 112.61 111.68 .55 * CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.29 112.61 110.31 1.22 +* CH2E-CH1E-C (the rest) 110.1 1.9 59 106.86 113.59 110.20 1.31 +* +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 79 106.07 114.85 110.08 1.78 +* * NH1-CH2G*-C (Gly) 112.5 2.9 9 110.24 114.56 112.33 1.29 N-CH1E-C (Pro) 111.8 2.5 2 110.28 112.64 111.46 1.18 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 4 109.60 111.80 110.50 .82 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.86 116.29 111.65 1.53 +* +** N-CH1E-CH2E (Pro) 103.0 1.1 2 104.02 104.33 104.18 .15 * * NH1-CH1E-CH2E (the rest) 110.5 1.7 57 106.49 113.87 110.46 1.85 ** +* ------------------------------------------------------------------------------------------------------------- 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 11 ---------------------------------------- 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] 69 89.6% Residues in additional allowed regions [a,b,l,p] 7 9.1% Residues in generously allowed regions [~a,~b,~l,~p] 1 1.3% Residues in disallowed regions [XX] 0 .0% ---- ------ Number of non-glycine and non-proline residues 77 100.0% Number of end-residues (excl. Gly and Pro) 2 Number of glycine residues 9 Number of proline residues 2 ---- Total number of residues 90 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 77 89.6 83.8 10.0 .6 Inside b. Omega angle st dev 89 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 81 2.0 3.1 1.6 -.7 Inside e. H-bond energy st dev 51 1.0 .8 .2 1.0 Inside f. Overall G-factor 90 -.1 -.4 .3 1.0 Inside S T E R E O C H E M I S T R Y O F S I D E - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. Chi-1 gauche minus st dev 11 8.0 18.1 6.5 -1.6 BETTER b. Chi-1 trans st dev 32 6.4 19.0 5.3 -2.4 BETTER c. Chi-1 gauche plus st dev 32 9.1 17.5 4.9 -1.7 BETTER d. Chi-1 pooled st dev 75 9.1 18.2 4.8 -1.9 BETTER e. Chi-2 trans st dev 19 8.0 20.4 5.0 -2.5 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% 89.6 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 10.4 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 1.01 3 Residue-by-residue listing for refined_17 Page 12 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.34 Chi1-chi2 distribution -.31 Chi1 only -.16 Chi3 & chi4 .25 Omega .04 ------ -.14 ===== Main-chain covalent forces:- Main-chain bond lengths -.47 Main-chain bond angles .37 ------ .02 ===== OVERALL AVERAGE -.10 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.