Residue-by-residue listing for refined_8 Page 1 ---------------------------------------- This listing highlights the residues in the structure which may need investigation. The ideal values and standard deviations against which the structure has been compared are shown in the following table: <------------------------------- I D E A L V A L U E S -------------------------------> Chi-1 dihedral Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality g(-) trans g(+) Chi-2 phi helix psi rt-hand lf-hand bond dihedral en. C-alpha ------------------------------------------------------------------------------------------ Ideal value 64.1 183.6 -66.7 177.4 -65.4 -65.3 -39.4 96.8 -85.8 2.0 180.0 -2.0 33.9 Standard deviation 15.7 16.8 15.0 18.5 11.2 11.9 11.3 14.8 10.7 .1 5.8 .8 3.5 ------------------------------------------------------------------------------------------ In the listing below, properties that deviate from these values are highlighted by asterisks and plus-signs. Each asterisk represents one standard deviation, and each plus-sign represents half a standard deviation. So, a highlight such as +***, indicates that the value of the parameter is between 3.5 and 4.0 standard deviations from the ideal value shown above. Where the deviation is greater than 4.5 standard deviations its numerical value is shown; for example, *5.5*. The final column gives the maximum deviation in each row, while the maximum column deviations are shown at the end of the listing. Also at the end are the keys to the codes used for the secondary structure and Ramachandran plot assignments. Full print-out. ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 1 MET 1 - - - -62.2 179.2 - - - - - - 177.7 - 34.6 - 2 THR 2 B 48.0 - - - - - - - - - 183.2 - 33.6 - * * 3 GLU 3 e B - 188.6 - - - - - - - - 179.1 -.7 35.8 - +* +* 4 VAL 4 E B - - -68.7 - - - - - - - 178.0 - 33.8 - 5 TYR 5 E B - - -60.8 - - - - - - - 176.1 -3.4 33.9 - +* +* 6 ASP 6 E B - 180.6 - - - - - - - - 188.3 -.5 33.6 - * ** ** 7 LEU 7 E B - - -59.7 177.3 - - - - - - 176.5 -2.0 35.3 - 8 GLU 8 E B - 189.9 - - - - - - - - 188.9 -2.5 34.2 - +* +* 9 ILE 9 E B - - -55.0 - - - - - - - 180.7 -3.7 34.5 - ** ** 10 THR 10 E B - 157.4 - - - - - - - - 180.4 -3.2 31.5 - +* +* +* 11 THR 11 E B - - -43.4 - - - - - - - 180.5 -.6 35.1 - +* +* +* 12 ASN 12 e A 61.5 - - - - - - - - - 180.7 -1.0 34.2 - * * 13 ALA 13 S A - - - - - - - - - - 182.4 - 34.2 - 14 THR 14 B 56.0 - - - - - - - - - 175.3 - 34.2 - 15 ASP 15 A - 178.7 - - - - - - - - 181.2 - 34.6 - 16 PHE 16 S B - 177.6 - - - - - - - - 177.9 - 35.3 - 17 PRO 17 - - - - - -77.5 - - - - - 183.7 - 38.8 - * * * Residue-by-residue listing for refined_8 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 - - -61.3 176.1 - - - - - - 179.0 -1.3 35.6 - * * 19 GLU 19 E B - - -56.7 - - - - - - - 179.0 - 33.4 - 20 LYS 20 E B - 189.3 - 172.2 - - - - - - 185.2 -3.2 33.7 - +* +* 21 LYS 21 E B - 181.4 - 170.9 - - - - - - 182.4 - 33.9 - 22 TYR 22 E B - - -67.1 - - - - - - - 176.8 -2.5 35.6 - 23 PRO 23 E - - - - - -68.2 - - - - - 180.7 - 38.9 - * * 24 ALA 24 e A - - - - - - - - - - 182.4 -2.9 34.6 - * * 25 GLY 25 T - - - - - - - - - - - 182.2 -.5 - - +* +* 26 MET 26 t B - 206.0 - - - - - - - - 183.0 -1.6 33.2 - * * 27 SER 27 h B - - -54.3 - - - - - - - 176.6 - 38.1 - * * 28 LEU 28 H A - 204.7 - 178.3 - -69.9 -30.7 - - - 176.3 -1.0 34.1 - * * * 29 ASN 29 H A - - -62.0 - - -54.9 -44.5 - - - 181.6 -1.7 35.1 - 30 ASP 30 H A - 190.4 - - - -69.1 -34.3 - - - 180.4 - 35.5 - 31 LEU 31 H A - 195.1 - 171.2 - -68.6 -39.4 - - - 175.3 -1.5 34.8 - 32 LYS 32 H A - - -61.2 183.2 - -63.3 -38.9 - - - 179.9 -2.8 34.3 - * * 33 LYS 33 H A - 202.1 - - - -66.4 -30.7 - - - 176.8 -1.9 35.2 - * * 34 LYS 34 H A - 222.1 - - - -68.0 -42.6 - - - 177.4 -1.5 36.6 - ** ** 35 LEU 35 H A - - -65.0 178.0 - -64.1 -42.2 - - - 174.9 -2.1 34.7 - 36 GLU 36 H A - - -72.6 180.6 - -60.6 -35.1 - - - 180.0 -3.0 35.1 - * * 37 LEU 37 H A - 184.2 - - - -75.6 -50.2 - - - 183.3 -1.7 33.8 - 38 VAL 38 H A - 179.6 - - - -74.5 -41.5 - - - 183.4 -3.2 33.2 - +* +* 39 VAL 39 h A - 187.4 - - - - - - - - 181.1 -3.2 32.8 - +* +* 40 GLY 40 t - - - - - - - - - - - 178.4 -.9 - - +* +* 41 THR 41 b - - -42.2 - - - - - - - 178.6 - 35.4 - +* +* 42 THR 42 b 56.8 - - - - - - - - - 183.7 - 34.7 - 43 VAL 43 S A - 188.7 - - - - - - - - 186.4 - 35.5 - * * 44 ASP 44 S A - 180.1 - - - - - - - - 182.1 - 33.5 - 45 SER 45 e A - - -57.5 - - - - - - - 177.2 - 34.3 - 46 MET 46 E B - 185.3 - 171.9 - - - - - - 182.6 - 32.7 - 47 ARG 47 E B - 186.4 - 179.3 - - - - - - 187.8 -3.2 36.4 - * +* +* 48 ILE 48 E B - - -70.4 - - - - - - - 177.3 - 33.6 - 49 GLN 49 E B - - -72.2 - - - - - - - 180.8 -3.6 33.1 - ** ** 50 LEU 50 E B - 182.8 - 169.3 - - - - - - 177.9 -3.2 33.5 - +* +* 51 PHE 51 E B - - -58.7 - - - - - - - 174.9 -3.0 36.5 - * * 52 ASP 52 e b 52.4 - - - - - - - - - 178.7 -2.4 32.5 - 53 GLY 53 S - - - - - - - - - - - 181.6 - - - Residue-by-residue listing for refined_8 Page 3 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 54 ASP 54 S a - 186.9 - - - - - - - - 179.2 - 35.0 - 55 ASP 55 S ~b - 179.5 - - - - - - - - 195.6 - 35.4 - ** +** +** 56 GLN 56 e B 52.4 - - 179.8 - - - - - - 173.1 - 33.0 - * * 57 LEU 57 E B - 175.2 - - - - - - - - 178.1 - 35.8 - 58 LYS 58 E A - - -66.0 - - - - - - - 177.6 -3.0 33.1 - * * 59 GLY 59 E - - - - - - - - - - - 180.3 -1.1 - - * * 60 GLU 60 E B 65.7 - - 185.6 - - - - - - 176.5 - 33.9 - 61 LEU 61 e XX 40.0 - - - - - - - - - 174.1 -1.5 25.4 - **** +* * ** **** 62 THR 62 l - - -53.1 - - - - - - - 175.5 - 31.1 - 63 ASP 63 ~b - 203.0 - - - - - - - - 176.9 - 35.3 - ** * ** 64 GLY 64 S - - - - - - - - - - - 175.6 - - - 65 ALA 65 S A - - - - - - - - - - 174.2 - 34.2 - 66 LYS 66 S B 62.2 - - 196.7 - - - - - - 188.4 - 33.0 - * * * 67 SER 67 B B 54.3 - - - - - - - - - 177.7 - 34.6 - 68 LEU 68 T A - - -61.8 179.7 - - - - - - 181.9 -1.5 35.1 - 69 LYS 69 T A - 197.1 - - - - - - - - 181.7 -2.7 36.0 - 70 ASP 70 T A - 188.2 - - - - - - - - 177.2 - 36.3 - 71 LEU 71 T A - - -73.5 170.4 - - - - - - 179.8 -2.2 34.5 - 72 GLY 72 T - - - - - - - - - - - 178.1 -.9 - - +* +* 73 VAL 73 t B - 182.8 - - - - - - - - 179.9 -2.9 35.7 - * * 74 ARG 74 t B - - -60.6 - - - - - - - 180.8 - 34.3 - 75 ASP 75 T B 55.6 - - - - - - - - - 180.9 - 33.2 - 76 GLY 76 T - - - - - - - - - - - 178.8 -3.8 - - ** ** 77 TYR 77 e B - - -70.5 - - - - - - - 187.0 -1.1 32.2 - * * * 78 ARG 78 E B - - -49.2 183.1 - - - - - - 178.4 -2.9 35.4 - * * * 79 ILE 79 E B - - -64.4 183.5 - - - - - - 184.2 -3.1 32.9 - * * 80 HIS 80 E B - 170.3 - - - - - - - - 176.2 -3.4 34.9 - +* +* 81 ALA 81 E B - - - - - - - - - - 179.0 -3.0 34.1 - * * 82 VAL 82 E B 62.1 - - - - - - - - - 175.5 -2.9 33.7 - * * 83 ASP 83 E B - 172.4 - - - - - - - - 182.8 - 32.9 - 84 VAL 84 e A - 183.2 - - - - - - - - 183.2 -3.0 34.5 - * * 85 THR 85 T A - - -55.9 - - - - - - - 177.9 - 33.8 - 86 GLY 86 T - - - - - - - - - - - 178.8 - - - 87 GLY 87 T - - - - - - - - - - - 184.6 -1.9 - - 88 ASN 88 t B - - -58.8 - - - - - - - 176.1 -1.4 33.4 - 89 GLU 89 XX 57.9 - - 187.0 - - - - - - 179.9 - 26.2 - **** ** **** 90 ASP 90 - - 183.7 - - - - - - - - - -2.7 33.7 - ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_8 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 ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** +* ** +* * * +** ** ** **** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 55.8 186.7 -60.9 178.7 -72.8 -66.8 -39.1 - - - 180.0 -2.2 34.2 Standard deviations: 6.8 11.9 7.9 6.6 6.6 6.0 6.0 - - - 3.9 1.0 1.9 Numbers of values: 13 33 29 21 2 11 11 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_8 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 - 1.230 1.510 1.542 1.467 - 116.55 120.43 109.25 109.91 111.22 123.01 2 THR 2 1.308 1.249 1.520 1.540 1.435 122.09 115.95 121.06 111.01 110.15 110.99 122.98 * * * 3 GLU 3 1.310 1.224 1.514 1.512 1.418 122.04 116.62 120.30 110.37 109.23 108.48 123.08 * ** * ** 4 VAL 4 1.297 1.232 1.516 1.567 1.443 123.66 116.36 120.99 109.80 109.46 112.39 122.61 ** * ** 5 TYR 5 1.292 1.239 1.490 1.536 1.446 121.35 115.98 120.58 109.53 109.66 112.26 123.39 +** +* * +** 6 ASP 6 1.311 1.227 1.476 1.499 1.440 121.17 114.70 121.41 111.02 107.73 111.50 123.86 * ** +* * ** 7 LEU 7 1.256 1.225 1.495 1.519 1.411 123.14 115.84 120.95 110.76 111.00 108.65 123.15 *5.2* * ** * *5.2* 8 GLU 8 1.282 1.226 1.511 1.541 1.423 121.79 115.63 120.96 113.86 105.02 108.89 123.32 *** +* +* ** *** 9 ILE 9 1.289 1.235 1.508 1.554 1.438 122.33 114.43 121.68 108.95 110.99 111.64 123.86 +** * +** 10 THR 10 1.281 1.236 1.503 1.572 1.415 123.41 114.24 122.27 112.26 112.11 112.29 123.49 *** * * ** * *** 11 THR 11 1.271 1.211 1.511 1.546 1.430 124.33 117.19 120.20 109.17 105.85 111.97 122.60 **** * * +* **** Residue-by-residue listing for refined_8 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 1.280 1.226 1.510 1.530 1.445 121.80 115.15 121.23 111.12 109.58 110.11 123.58 +*** +*** 13 ALA 13 1.320 1.231 1.518 1.523 1.439 122.44 116.33 120.77 110.54 110.74 110.23 122.89 14 THR 14 1.317 1.227 1.530 1.553 1.432 121.50 116.36 121.16 109.90 111.39 110.93 122.45 * * 15 ASP 15 1.304 1.234 1.514 1.535 1.460 121.65 114.17 122.14 110.24 108.10 110.71 123.64 +* * * +* 16 PHE 16 1.307 1.240 1.529 1.537 1.430 123.38 116.50 120.75 110.72 110.16 108.80 122.74 +* * * +* 17 PRO 17 1.334 1.242 1.517 1.530 1.455 123.13 116.69 120.82 110.62 110.45 103.41 122.49 18 MET 18 1.294 1.218 1.503 1.540 1.448 120.91 117.40 120.16 109.26 109.91 109.96 122.43 ** * ** 19 GLU 19 1.310 1.242 1.498 1.534 1.437 119.56 116.25 120.65 108.70 108.87 113.96 123.10 * * * * ** ** 20 LYS 20 1.285 1.224 1.508 1.514 1.412 121.35 115.98 121.01 111.94 108.99 110.18 123.00 *** ** *** 21 LYS 21 1.291 1.242 1.516 1.538 1.434 122.19 115.57 120.62 112.43 110.83 108.92 123.81 +** * * +** 22 TYR 22 1.318 1.234 1.518 1.543 1.452 123.29 118.24 119.85 108.35 109.47 110.92 121.90 * * 23 PRO 23 1.341 1.236 1.521 1.534 1.459 122.15 115.83 120.82 109.34 111.42 104.36 123.33 * * 24 ALA 24 1.312 1.229 1.509 1.503 1.456 123.17 114.99 121.53 109.83 111.98 109.69 123.47 * * 25 GLY 25 1.284 1.229 1.512 - 1.436 121.77 117.64 120.13 - 113.41 - 122.23 *** *** 26 MET 26 1.320 1.236 1.543 1.527 1.445 119.84 115.52 120.95 111.29 110.64 110.76 123.53 * * 27 SER 27 1.307 1.240 1.505 1.512 1.459 124.73 116.71 120.31 108.26 110.90 106.52 122.97 +* +* ** ** 28 LEU 28 1.337 1.210 1.537 1.545 1.458 119.71 116.08 120.86 111.23 106.51 110.90 123.01 * * +* +* 29 ASN 29 1.350 1.227 1.513 1.551 1.494 122.17 115.54 121.15 106.93 109.75 112.74 123.29 +* * +* +* * +* 30 ASP 30 1.324 1.228 1.514 1.506 1.457 122.07 115.37 121.38 109.17 110.23 109.50 123.23 * * 31 LEU 31 1.315 1.225 1.528 1.549 1.452 122.43 115.45 121.41 112.22 107.50 108.82 123.13 * * * 32 LYS 32 1.316 1.196 1.504 1.521 1.455 122.20 117.04 120.08 108.73 110.73 111.77 122.88 +* * +* 33 LYS 33 1.315 1.227 1.530 1.526 1.444 121.74 115.62 121.23 110.36 109.26 109.23 123.15 * * 34 LYS 34 1.326 1.225 1.528 1.531 1.451 122.24 114.97 121.57 108.32 107.20 109.71 123.45 * * 35 LEU 35 1.324 1.225 1.530 1.524 1.438 123.91 116.21 120.78 111.18 110.31 108.86 123.00 * * * 36 GLU 36 1.321 1.218 1.521 1.525 1.436 123.41 116.28 121.21 110.05 110.50 109.55 122.51 * * 37 LEU 37 1.298 1.235 1.535 1.532 1.440 121.58 116.37 120.95 110.75 111.19 110.33 122.68 ** ** 38 VAL 38 1.314 1.226 1.536 1.563 1.457 121.70 117.32 120.25 110.14 112.27 111.67 122.40 * * 39 VAL 39 1.310 1.228 1.527 1.561 1.454 121.05 117.14 120.73 110.64 111.49 112.00 122.11 * * 40 GLY 40 1.321 1.231 1.517 - 1.452 119.64 116.38 120.49 - 112.52 - 123.12 Residue-by-residue listing for refined_8 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 1.323 1.235 1.570 1.552 1.473 122.03 117.30 120.26 109.49 110.18 109.49 122.43 ** * ** 42 THR 42 1.327 1.227 1.539 1.539 1.455 122.52 117.87 119.99 109.73 109.86 110.50 122.13 43 VAL 43 1.329 1.231 1.512 1.555 1.462 120.43 115.82 121.00 106.94 111.00 112.03 123.17 44 ASP 44 1.300 1.234 1.499 1.520 1.444 121.55 116.05 120.97 110.55 112.06 110.80 122.97 ** * ** 45 SER 45 1.305 1.231 1.519 1.486 1.407 121.59 116.51 120.73 111.70 112.15 108.20 122.76 +* ** +** * +** 46 MET 46 1.305 1.240 1.519 1.508 1.431 120.23 114.17 121.65 111.51 110.05 111.50 124.18 +* * * * +* 47 ARG 47 1.290 1.225 1.525 1.499 1.439 124.96 118.52 119.54 111.42 107.88 106.43 121.91 +** +* * +* * * ** +** 48 ILE 48 1.324 1.197 1.496 1.597 1.458 119.55 117.45 119.46 108.91 110.46 113.51 123.03 +* * ** * * ** 49 GLN 49 1.309 1.232 1.502 1.546 1.427 120.93 115.69 120.90 108.99 109.64 113.98 123.41 * * +* ** ** 50 LEU 50 1.301 1.249 1.508 1.566 1.444 122.05 115.18 121.24 112.38 109.55 110.20 123.57 +* +* * +* 51 PHE 51 1.293 1.234 1.502 1.539 1.430 122.56 117.79 119.97 107.82 107.26 110.77 122.23 +** * * * * +** 52 ASP 52 1.290 1.235 1.505 1.531 1.418 119.88 115.77 121.09 110.91 110.24 112.59 123.14 +** ** * * +** 53 GLY 53 1.296 1.238 1.499 - 1.438 120.57 115.11 121.30 - 110.11 - 123.59 ** ** 54 ASP 54 1.311 1.246 1.514 1.536 1.431 122.47 115.87 120.01 110.50 108.41 109.98 124.09 * * * 55 ASP 55 1.358 1.249 1.533 1.533 1.470 123.16 116.01 121.27 106.95 113.17 111.13 122.71 ** +* ** 56 GLN 56 1.293 1.235 1.532 1.520 1.442 121.32 113.46 122.71 111.00 117.01 108.92 123.81 +** * * ** +** 57 LEU 57 1.326 1.241 1.513 1.545 1.441 124.59 116.76 120.58 109.43 108.40 109.92 122.66 +* * +* 58 LYS 58 1.295 1.229 1.501 1.513 1.440 120.65 115.51 121.32 111.05 110.83 111.11 123.16 ** * ** 59 GLY 59 1.285 1.240 1.485 - 1.428 120.79 116.91 119.87 - 110.85 - 123.22 *** +* * *** 60 GLU 60 1.299 1.224 1.515 1.543 1.428 121.03 115.96 120.24 110.54 110.04 111.20 123.78 ** +* ** 61 LEU 61 1.324 1.233 1.537 1.571 1.471 124.28 114.65 121.10 116.47 116.78 112.46 124.24 ** * *** +* * *** 62 THR 62 1.281 1.238 1.556 1.563 1.469 126.57 116.30 120.91 113.15 112.84 111.07 122.71 *** * +** +* *** 63 ASP 63 1.334 1.240 1.520 1.554 1.467 123.10 115.94 120.43 108.07 106.94 112.17 123.64 * * +* +* 64 GLY 64 1.300 1.208 1.476 - 1.417 123.28 116.79 119.76 - 111.61 - 123.44 ** * ** ** +* ** 65 ALA 65 1.306 1.232 1.506 1.514 1.426 121.89 115.40 121.38 111.00 107.51 110.74 123.22 +* +* * +* 66 LYS 66 1.331 1.244 1.520 1.547 1.434 120.92 117.80 119.77 113.45 106.40 110.76 122.43 * +* +* +* 67 SER 67 1.295 1.229 1.489 1.508 1.420 120.47 114.90 121.20 110.14 112.18 109.73 123.87 ** +* * +* ** 68 LEU 68 1.300 1.225 1.518 1.529 1.447 122.71 115.12 121.46 109.70 109.57 110.03 123.35 ** ** Residue-by-residue listing for refined_8 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 ----------------------------------------------------------------------------------------------------------------------------------- 69 LYS 69 1.313 1.223 1.515 1.556 1.451 122.55 114.05 121.70 110.55 106.97 108.97 124.18 * * * +* +* 70 ASP 70 1.311 1.227 1.535 1.514 1.454 124.46 115.61 121.58 110.79 110.21 106.76 122.79 * +* ** ** 71 LEU 71 1.314 1.228 1.526 1.536 1.474 123.19 116.95 120.36 108.75 112.04 111.01 122.68 * * 72 GLY 72 1.313 1.230 1.506 - 1.446 120.46 115.83 121.09 - 111.95 - 123.08 * * 73 VAL 73 1.307 1.222 1.513 1.556 1.434 121.90 117.14 120.26 108.77 107.06 111.25 122.58 +* * * +* 74 ARG 74 1.298 1.229 1.503 1.529 1.441 121.15 116.49 120.34 109.92 109.03 111.28 123.16 ** * ** 75 ASP 75 1.301 1.228 1.495 1.522 1.446 121.72 114.70 121.49 110.31 111.13 111.77 123.80 +* * +* 76 GLY 76 1.290 1.236 1.524 - 1.444 121.74 116.51 120.66 - 112.83 - 122.82 +** +** 77 TYR 77 1.313 1.241 1.515 1.546 1.454 122.10 116.27 120.59 112.94 109.83 111.15 123.14 * * * 78 ARG 78 1.307 1.240 1.512 1.538 1.443 121.62 115.90 120.84 108.97 109.83 110.47 123.26 +* +* 79 ILE 79 1.297 1.232 1.510 1.552 1.431 122.11 115.10 121.49 111.21 109.20 112.36 123.41 ** * ** 80 HIS 80 1.291 1.207 1.518 1.540 1.430 123.00 116.46 120.55 110.75 111.78 108.89 122.97 +** * * +** 81 ALA 81 1.294 1.227 1.516 1.513 1.441 121.40 116.78 120.54 110.81 109.40 110.32 122.63 +** +** 82 VAL 82 1.296 1.237 1.526 1.560 1.426 121.69 115.71 120.89 110.51 110.76 111.37 123.33 ** +* ** 83 ASP 83 1.307 1.248 1.513 1.520 1.446 122.08 115.01 121.50 110.47 110.47 112.08 123.49 +* +* 84 VAL 84 1.297 1.234 1.530 1.549 1.444 122.69 116.58 120.61 110.04 111.01 110.31 122.75 ** ** 85 THR 85 1.324 1.238 1.544 1.541 1.451 121.80 116.32 120.93 111.01 111.53 110.01 122.69 86 GLY 86 1.314 1.232 1.519 - 1.445 120.86 116.25 120.41 - 112.68 - 123.34 * * 87 GLY 87 1.337 1.224 1.510 - 1.461 122.00 116.38 120.86 - 112.53 - 122.75 88 ASN 88 1.310 1.238 1.503 1.530 1.447 120.78 115.03 120.08 109.91 111.43 111.86 124.86 * * * * 89 GLU 89 1.347 1.238 1.530 1.552 1.500 127.35 116.56 120.76 113.86 116.98 113.95 122.67 * * ** *** +* ** ** *** 90 ASP 90 1.262 - 1.510 1.530 1.435 122.53 - - 111.25 108.80 110.93 - *4.8* * *4.8* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *5.2* +* ** ** +** *** * * *** ** ** * *5.2* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_8 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 1.256 1.358 1.307 .018 *5.2* ** +* C-N (Pro) 1.341 .016 2 1.334 1.341 1.338 .004 C-O C-O 1.231 .020 89 1.196 1.249 1.231 .010 +* CA-C CH1E-C (except Gly) 1.525 .021 81 1.476 1.570 1.517 .015 ** ** CH2G*-C (Gly) 1.516 .018 9 1.476 1.524 1.505 .015 ** CA-CB CH1E-CH3E (Ala) 1.521 .033 4 1.503 1.523 1.513 .007 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.539 1.597 1.557 .013 ** CH1E-CH2E (the rest) 1.530 .020 59 1.486 1.571 1.531 .016 ** ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 79 1.407 1.500 1.444 .017 +** ** NH1-CH2G* (Gly) 1.451 .016 9 1.417 1.461 1.441 .012 ** N-CH1E (Pro) 1.466 .015 2 1.455 1.459 1.457 .002 ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_8 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 78 113.46 118.52 116.01 1.00 * * CH2G*-C-NH1 (Gly) 116.4 2.1 9 115.11 117.64 116.42 .67 CH1E-C-N (Pro) 116.9 1.5 2 115.83 116.69 116.26 .43 O-C-N O-C-NH1 (except Pro) 123.0 1.6 87 121.90 124.86 123.11 .55 * O-C-N (Pro) 122.0 1.4 2 122.49 123.33 122.91 .42 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 78 119.55 127.35 122.19 1.43 * *** C-NH1-CH2G* (Gly) 120.6 1.7 9 119.64 123.28 121.23 1.01 +* C-N-CH1E (Pro) 122.6 5.0 2 122.15 123.13 122.64 .49 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 80 119.46 122.71 120.86 .60 * CH2G*-C-O (Gly) 120.8 2.1 9 119.76 121.30 120.51 .50 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 4 109.83 111.00 110.55 .44 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 106.94 113.15 110.09 1.36 +* CH2E-CH1E-C (the rest) 110.1 1.9 59 106.93 116.47 110.46 1.69 +* *** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 79 105.02 117.01 110.09 2.15 ** ** NH1-CH2G*-C (Gly) 112.5 2.9 9 110.11 113.41 112.05 .98 N-CH1E-C (Pro) 111.8 2.5 2 110.45 111.42 110.93 .48 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 4 109.69 110.74 110.25 .37 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 109.49 113.51 111.43 .96 * * N-CH1E-CH2E (Pro) 103.0 1.1 2 103.41 104.36 103.88 .47 * NH1-CH1E-CH2E (the rest) 110.5 1.7 57 106.43 113.98 110.43 1.65 ** ** ------------------------------------------------------------------------------------------------------------- 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_8 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] 68 88.3% Residues in additional allowed regions [a,b,l,p] 5 6.5% Residues in generously allowed regions [~a,~b,~l,~p] 2 2.6% Residues in disallowed regions [XX] 2 2.6% ---- ------ 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 88.3 83.8 10.0 .5 Inside b. Omega angle st dev 89 3.9 6.0 3.0 -.7 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 81 1.9 3.1 1.6 -.7 Inside e. H-bond energy st dev 51 1.0 .8 .2 .8 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 13 6.8 18.1 6.5 -1.7 BETTER b. Chi-1 trans st dev 33 11.9 19.0 5.3 -1.3 BETTER c. Chi-1 gauche plus st dev 29 7.9 17.5 4.9 -2.0 BETTER d. Chi-1 pooled st dev 75 11.2 18.2 4.8 -1.4 BETTER e. Chi-2 trans st dev 21 6.6 20.4 5.0 -2.8 BETTER M O R R I S E T A L . C L A S S I F I C A T I O N Mean St.dev Classification Parameter m s 1 2 3 4 Value Class --------- ---- --- ------------------------------------ ----- ----- Phi-psi distribution - - >75.0% >65.0% >55.0% <55.0% 88.3 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 9.9 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .99 3 Residue-by-residue listing for refined_8 Page 12 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.33 Chi1-chi2 distribution -.45 Chi1 only -.17 Chi3 & chi4 .17 Omega -.02 ------ -.19 ===== Main-chain covalent forces:- Main-chain bond lengths -.28 Main-chain bond angles .38 ------ .10 ===== OVERALL AVERAGE -.09 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.