Residue-by-residue listing for refined_11 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 - 64.1 - - - - - - - - - 182.9 - 33.8 - 2 ALA 2 B - - - - - - - - - - 175.3 - 33.2 - 3 ASP 3 b - - -72.8 - - - - - - - 172.4 -1.1 31.8 - * * * 4 THR 4 a - - -55.2 - - - - - - - 173.7 -.5 35.3 - * ** ** 5 GLY 5 - - - - - - - - - - - 186.1 - - - * * 6 GLU 6 b - 180.6 - 184.1 - - - - - - 171.8 - 34.4 - * * 7 VAL 7 E B - - -65.9 - - - - - - - 178.6 -1.2 33.1 - * * 8 GLN 8 E B - - -67.8 - - - - - - - 178.7 - 33.1 - 9 PHE 9 E B - 180.2 - - - - - - - - 177.1 -2.4 35.1 - 10 MET 10 E B - - -64.6 181.7 - - - - - - 179.7 - 34.3 - 11 LYS 11 E B - 185.1 - 188.7 - - - - - - 173.7 -.8 36.0 - * +* +* 12 PRO 12 - - - - - -62.8 - - - - - 180.3 - 38.3 - * * 13 PHE 13 B 57.6 - - - - - - - - - 175.9 - 37.2 - 14 ILE 14 h B - - -60.4 - - - - - - - 184.9 - 34.1 - 15 SER 15 H A 54.3 - - - - -60.8 -29.4 - - - 180.6 - 31.4 - 16 GLU 16 H A - - -59.1 175.9 - -66.6 -26.5 - - - 184.3 - 36.2 - * * 17 LYS 17 H a - 178.7 - - - -103.9 -41.7 - - - 181.8 -1.6 34.6 - *** *** 18 SER 18 H A - - -56.5 - - -66.7 -9.7 - - - 177.6 -3.3 34.0 - +** +* +** Residue-by-residue listing for refined_11 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 ----------------------------------------------------------------------------------------------------------------------------------- 19 SER 19 h A - - -63.0 - - - - - - - 178.2 -.9 34.0 - +* +* 20 LYS 20 T a - - -73.1 190.3 - - - - - - 180.6 -1.4 32.3 - 21 SER 21 t B 51.6 - - - - - - - - - 173.3 -1.6 34.0 - * * 22 LEU 22 E B - 187.3 - - - - - - - - 180.3 -1.0 33.5 - * * 23 GLU 23 E B 54.7 - - 168.8 - - - - - - 180.4 -.7 32.1 - +* +* 24 ILE 24 E B - - -72.0 - - - - - - - 178.3 -2.9 33.9 - * * 25 PRO 25 h - - - - - -69.8 - - - - - 183.6 - 38.5 - * * 26 LEU 26 H A - - -60.0 179.7 - -67.6 -22.4 - - - 175.6 - 31.4 - +* +* 27 GLY 27 H - - - - - - -65.8 -36.3 - - - 177.2 - - - 28 PHE 28 H A - 186.2 - - - -73.1 -36.1 - - - 177.1 -.8 36.7 - +* +* 29 ASN 29 H A - 178.4 - - - -62.2 -40.4 - - - 181.6 -1.8 34.5 - 30 GLU 30 H A - 187.1 - 182.8 - -73.5 -18.8 - - - 179.1 -2.3 33.0 - +* +* 31 TYR 31 H A - 177.9 - - - -68.8 -27.6 - - - 177.1 -.6 34.1 - * +* +* 32 PHE 32 h B - - -66.6 - - - - - - - 179.2 -.9 33.9 - +* +* 33 PRO 33 - - - - - -77.9 - - - - - 177.7 - 38.9 - * * * 34 ALA 34 S A - - - - - - - - - - 176.1 - 30.9 - 35 PRO 35 S - - - - - -65.0 - - - - - 184.6 - 38.4 - * * 36 PHE 36 B 54.9 - - - - - - - - - 174.1 - 34.2 - * * 37 PRO 37 - - - - - -66.9 - - - - - 181.8 - 38.9 - * * 38 ILE 38 S A - - -56.0 - - - - - - - 181.3 - 33.8 - 39 THR 39 B - - -52.1 - - - - - - - 178.1 - 35.3 - 40 VAL 40 E B - 178.9 - - - - - - - - 179.0 -2.8 35.5 - * * 41 ASP 41 E B - - -66.2 - - - - - - - 180.7 -1.1 33.3 - * * 42 LEU 42 E B - - -64.3 - - - - - - - 177.1 -2.7 33.9 - 43 LEU 43 E B - - -67.6 - - - - - - - 175.1 -2.2 35.0 - 44 ASP 44 e B - 173.2 - - - - - - - - 179.9 -.6 33.4 - +* +* 45 TYR 45 T a 59.3 - - - - - - - - - 175.7 - 32.3 - 46 SER 46 T A - 184.3 - - - - - - - - 179.1 - 35.6 - 47 GLY 47 t - - - - - - - - - - - 181.6 -2.1 - - 48 ARG 48 e B - 184.1 - 175.6 - - - - - - 177.3 - 33.8 - 49 SER 49 E B 54.3 - - - - - - - - - 181.6 - 33.9 - 50 TRP 50 E B - - -57.9 - - - - - - - 177.5 -2.6 34.6 - 51 THR 51 E B - - -58.2 - - - - - - - 182.8 -.6 36.3 - +* +* 52 VAL 52 E B - - -54.2 - - - - - - - 174.3 -3.4 34.2 - +* +* 53 ARG 53 e B - - -57.8 179.0 - - - - - - 181.2 -2.5 34.3 - 54 MET 54 E B - 182.2 - 182.4 - - - - - - 186.9 -.6 35.2 - * +* +* Residue-by-residue listing for refined_11 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 - - -61.9 180.3 - - - - - - 176.1 -2.1 34.5 - 56 LYS 56 E B - - -49.6 - - - - - - - 180.8 - 37.5 - * * * 57 ARG 57 E b - 190.8 - 175.6 - - - - - - 188.8 -2.9 33.5 - +* * +* 58 GLY 58 T - - - - - - - - - - - 177.0 -.9 - - +* +* 59 GLU 59 T A - - -71.8 - - - - - - - 183.9 -.6 34.3 - +* +* 60 LYS 60 E B - 191.1 - - - - - - - - 183.3 -1.4 35.0 - 61 VAL 61 E B - 184.6 - - - - - - - - 180.7 -.7 34.5 - +* +* 62 PHE 62 E B - - -61.6 - - - - - - - 168.5 -2.0 35.8 - +* +* 63 LEU 63 E B - - -70.3 - - - - - - - 185.5 -1.5 34.6 - 64 THR 64 e a 53.3 - - - - - - - - - 183.6 -2.2 32.9 - 65 VAL 65 T B - 181.3 - - - - - - - - 182.0 - 33.0 - 66 GLY 66 h - - - - - - - - - - - 178.3 - - - 67 TRP 67 H A - 176.0 - - - -68.4 -20.8 - - - 178.1 -.8 34.3 - +* +* +* 68 GLU 68 H A - - -56.2 - - -62.4 -26.5 - - - 178.0 - 32.2 - * * 69 ASN 69 H A - - -58.2 - - -77.4 -35.8 - - - 182.9 -1.4 34.1 - * * 70 PHE 70 H A - 187.9 - - - -73.6 -49.5 - - - 181.7 -.8 35.6 - +* +* 71 VAL 71 H A 67.8 - - - - -57.9 -47.1 - - - 180.1 -3.8 32.9 - ** ** 72 LYS 72 H A - - -54.5 - - -72.4 -27.7 - - - 181.1 -1.4 29.9 - * * * 73 ASP 73 H A - 186.1 - - - -74.8 -40.7 - - - 180.2 -1.4 31.6 - 74 ASN 74 H A - - -61.2 - - -104.7 2.7 - - - 179.6 -2.5 33.9 - *** +*** +*** 75 ASN 75 h XX - 196.8 - - - - - - - - 176.1 -.8 30.7 - **** +* **** 76 LEU 76 l - - -77.4 - - - - - - - 176.6 -1.9 28.7 - * * 77 GLU 77 t B 61.6 - - - - - - - - - 177.4 - 34.3 - 78 ASP 78 T B 49.9 - - - - - - - - - 185.2 - 33.9 - 79 GLY 79 T - - - - - - - - - - - 182.1 - - - 80 LYS 80 t B - - -61.0 170.9 - - - - - - 183.1 -1.4 36.4 - 81 TYR 81 E B - - -56.4 - - - - - - - 177.5 -3.0 37.2 - * * 82 LEU 82 E B 64.6 - - 176.5 - - - - - - 179.9 -.5 31.2 - ** ** 83 GLN 83 E B - 190.2 - 179.2 - - - - - - 180.8 -1.9 35.5 - 84 PHE 84 E B - - -59.2 - - - - - - - 168.0 -3.5 37.1 - ** +* ** 85 ILE 85 E B - - -57.3 180.2 - - - - - - 196.3 -3.2 33.3 - +** +* +** 86 TYR 86 E B - 182.6 - - - - - - - - 175.4 -3.3 35.7 - +* +* 87 ASP 87 S ~p - 197.7 - - - - - - - - 183.1 - 31.8 - ** ** 88 ARG 88 S XX - - -62.0 - - - - - - - 188.4 - 28.7 - **** * * **** 89 ASP 89 S b - 190.6 - - - - - - - - 184.1 -1.8 34.9 - Residue-by-residue listing for refined_11 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 ----------------------------------------------------------------------------------------------------------------------------------- 90 ARG 90 e A 54.7 - - 177.6 - - - - - - 176.6 - 33.9 - 91 THR 91 E B - 186.9 - - - - - - - - 185.8 - 32.5 - 92 PHE 92 E B - - -56.5 - - - - - - - 177.2 -2.5 35.0 - 93 TYR 93 E B - 180.5 - - - - - - - - 179.6 -.9 34.1 - +* +* 94 VAL 94 E B - 184.4 - - - - - - - - 174.7 -3.5 36.0 - +* +* 95 ILE 95 E B - 181.3 - 177.8 - - - - - - 179.3 -1.9 32.2 - 96 ILE 96 E B - - -57.1 - - - - - - - 178.3 - 35.7 - 97 TYR 97 E B 52.0 - - - - - - - - - 180.4 -2.3 29.5 - * * 98 GLY 98 S - - - - - - - - - - - 177.1 - - - 99 HIS 99 S B - 184.2 - - - - - - - - 183.0 - 33.9 - 100 ASN 100 B - 176.6 - - - - - - - - 175.5 - 33.5 - 101 MET 101 B - 177.3 - 181.0 - - - - - - 177.2 - 34.9 - 102 CYS 102 - - - -61.3 - - - - - - - - - 33.3 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * * *** +*** +** ** * **** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 57.0 184.0 -61.6 179.4 -68.5 -72.3 -29.7 - - - 179.5 -1.8 34.1 Standard deviations: 5.3 5.7 6.4 5.1 5.9 12.8 13.1 - - - 4.2 .9 2.0 Numbers of values: 15 33 40 20 5 18 18 0 0 0 101 60 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_11 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 - 1.231 1.508 1.549 1.469 - 117.06 119.89 110.19 108.85 111.89 123.05 2 ALA 2 1.315 1.244 1.519 1.521 1.446 121.10 115.83 120.98 110.55 112.20 111.03 123.16 * * 3 ASP 3 1.307 1.238 1.497 1.548 1.446 122.20 115.20 121.24 109.72 110.65 114.69 123.40 +* * ** ** 4 THR 4 1.293 1.231 1.516 1.549 1.426 122.10 114.22 121.27 110.24 105.41 110.78 124.46 +** +* ** +** 5 GLY 5 1.330 1.231 1.500 - 1.435 123.62 114.20 120.74 - 115.27 - 125.06 * +* * * +* 6 GLU 6 1.313 1.235 1.526 1.524 1.447 125.62 115.05 121.44 109.63 114.07 109.63 123.49 * ** * ** 7 VAL 7 1.302 1.229 1.514 1.574 1.441 123.45 117.26 120.25 110.17 107.41 113.75 122.36 +* * * * +* 8 GLN 8 1.293 1.234 1.500 1.542 1.432 120.86 115.96 120.74 109.81 109.54 113.24 123.30 +** * * +* +** 9 PHE 9 1.289 1.232 1.511 1.549 1.429 121.92 116.52 120.43 111.06 108.51 109.45 123.04 +** +* +** 10 MET 10 1.296 1.236 1.484 1.532 1.438 122.42 116.51 120.55 109.21 108.53 112.32 122.94 ** +* * * ** 11 LYS 11 1.285 1.237 1.503 1.529 1.420 120.64 119.15 119.03 109.24 107.67 109.93 121.73 *** * ** * * * *** Residue-by-residue listing for refined_11 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 PRO 12 1.346 1.255 1.531 1.540 1.439 120.93 114.42 121.72 110.78 110.01 104.29 123.86 * +* +* * * +* 13 PHE 13 1.286 1.236 1.533 1.538 1.433 124.87 117.65 120.24 109.77 109.01 107.15 122.06 *** * +* +* *** 14 ILE 14 1.302 1.226 1.512 1.574 1.464 120.47 117.82 119.50 110.24 107.31 112.18 122.68 +* * * +* 15 SER 15 1.325 1.218 1.523 1.535 1.461 121.09 115.63 120.68 112.53 112.44 111.33 123.56 * * 16 GLU 16 1.310 1.222 1.517 1.517 1.452 124.00 116.28 121.07 108.28 110.86 109.38 122.63 * * * 17 LYS 17 1.311 1.240 1.494 1.540 1.451 120.47 114.92 120.92 110.60 109.73 110.18 123.98 * * * 18 SER 18 1.316 1.219 1.529 1.529 1.431 123.34 116.72 119.66 111.51 111.80 109.23 123.60 * * 19 SER 19 1.358 1.230 1.540 1.538 1.468 122.23 117.69 120.18 109.44 112.16 110.98 122.13 ** ** 20 LYS 20 1.329 1.235 1.504 1.516 1.460 120.09 117.57 120.08 108.88 114.17 113.08 122.35 * +* +* 21 SER 21 1.292 1.222 1.500 1.530 1.432 119.37 115.75 121.45 110.80 112.66 109.83 122.80 +** * * * +** 22 LEU 22 1.283 1.240 1.505 1.556 1.419 120.57 115.82 120.35 112.75 105.98 111.04 123.72 *** * ** * +* *** 23 GLU 23 1.312 1.224 1.523 1.543 1.433 121.52 115.84 121.01 112.03 111.01 111.78 123.13 * * * * 24 ILE 24 1.300 1.239 1.529 1.554 1.444 122.68 117.03 120.67 110.80 111.43 110.41 122.30 ** ** 25 PRO 25 1.351 1.240 1.528 1.532 1.455 122.54 116.49 121.10 110.60 110.95 103.74 122.40 26 LEU 26 1.306 1.230 1.535 1.526 1.448 121.54 117.17 120.15 112.10 112.84 111.58 122.68 +* * +* 27 GLY 27 1.327 1.228 1.532 - 1.466 120.65 115.40 121.37 - 111.25 - 123.22 28 PHE 28 1.317 1.218 1.536 1.544 1.467 123.89 115.48 121.57 111.00 107.11 106.80 122.93 * * ** ** 29 ASN 29 1.333 1.220 1.527 1.544 1.473 122.66 116.66 120.62 109.61 110.94 110.58 122.70 30 GLU 30 1.337 1.230 1.522 1.535 1.465 121.46 115.58 121.51 110.40 110.80 111.88 122.91 31 TYR 31 1.296 1.226 1.531 1.529 1.444 122.03 115.65 121.26 111.96 109.52 109.30 123.02 ** ** 32 PHE 32 1.308 1.229 1.522 1.539 1.437 122.49 118.18 120.27 110.86 109.46 110.83 121.54 +* * +* 33 PRO 33 1.334 1.252 1.538 1.532 1.459 122.13 116.68 120.72 110.81 111.25 102.79 122.59 * * 34 ALA 34 1.322 1.243 1.547 1.531 1.452 121.31 119.76 119.04 112.58 111.78 112.22 121.19 * +* * * * * +* 35 PRO 35 1.385 1.240 1.521 1.539 1.462 121.54 116.21 120.84 110.39 109.82 104.40 122.95 +** * +** 36 PHE 36 1.297 1.241 1.516 1.531 1.404 122.14 116.92 120.63 111.24 112.00 109.40 122.39 ** +** +** 37 PRO 37 1.340 1.222 1.525 1.538 1.452 122.22 116.99 120.75 110.40 109.84 103.67 122.25 38 ILE 38 1.298 1.230 1.529 1.563 1.440 120.71 116.73 121.27 110.29 110.08 111.61 121.99 ** ** 39 THR 39 1.313 1.237 1.537 1.537 1.437 120.59 114.75 121.26 109.52 111.03 109.60 123.98 * * * * 40 VAL 40 1.304 1.228 1.528 1.573 1.453 125.83 118.06 119.62 108.72 106.38 111.66 122.29 +* * ** +* ** 41 ASP 41 1.308 1.243 1.503 1.532 1.462 120.57 116.10 120.53 109.43 110.63 112.62 123.37 * * * * Residue-by-residue listing for refined_11 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 ----------------------------------------------------------------------------------------------------------------------------------- 42 LEU 42 1.311 1.240 1.511 1.553 1.453 122.00 115.30 120.98 108.77 110.61 112.61 123.70 * * * * 43 LEU 43 1.305 1.196 1.517 1.560 1.446 123.11 116.16 120.15 108.65 109.10 111.73 123.67 +* +* * +* 44 ASP 44 1.294 1.247 1.507 1.564 1.474 125.32 118.19 119.14 111.20 106.51 112.37 122.67 ** +* ** +* * ** 45 TYR 45 1.321 1.226 1.541 1.541 1.466 122.00 116.44 120.73 110.84 112.10 111.91 122.83 46 SER 46 1.328 1.228 1.531 1.546 1.429 123.15 115.43 121.39 110.92 107.86 108.82 123.17 +* * +* 47 GLY 47 1.334 1.235 1.498 - 1.439 121.42 115.41 121.34 - 111.42 - 123.25 48 ARG 48 1.299 1.233 1.520 1.537 1.436 121.59 116.55 120.37 111.59 109.73 110.20 123.06 ** * ** 49 SER 49 1.301 1.238 1.520 1.532 1.423 121.37 116.18 121.00 111.95 109.36 109.86 122.78 +* +* +* 50 TRP 50 1.295 1.233 1.498 1.504 1.413 122.18 114.62 121.30 111.00 111.61 108.91 124.06 ** * * ** ** 51 THR 51 1.289 1.237 1.530 1.541 1.419 123.21 116.76 120.50 110.63 107.98 108.07 122.72 +** ** * ** +** 52 VAL 52 1.309 1.235 1.504 1.561 1.443 121.39 115.69 121.18 108.22 110.37 112.98 123.10 * * 53 ARG 53 1.286 1.240 1.515 1.529 1.423 121.43 116.08 120.68 111.73 107.88 109.90 123.21 *** +* * *** 54 MET 54 1.307 1.215 1.500 1.528 1.444 121.79 116.96 120.45 110.00 107.85 110.13 122.58 +* * * +* 55 LYS 55 1.291 1.237 1.497 1.527 1.436 120.68 115.46 120.99 109.66 112.13 110.35 123.55 +** * * +** 56 LYS 56 1.320 1.234 1.500 1.533 1.432 121.59 116.98 120.21 105.31 104.47 111.94 122.74 * * +** ** +** 57 ARG 57 1.271 1.239 1.500 1.528 1.426 120.46 115.20 121.46 112.16 107.26 110.95 123.31 **** * +* * * **** 58 GLY 58 1.301 1.231 1.515 - 1.428 120.41 116.71 120.07 - 108.68 - 123.18 +* * * +* 59 GLU 59 1.313 1.232 1.510 1.522 1.459 122.09 116.38 120.61 109.24 111.53 111.00 123.01 * * 60 LYS 60 1.303 1.229 1.527 1.535 1.438 121.35 116.91 120.61 111.49 108.59 108.81 122.47 +* * +* 61 VAL 61 1.301 1.239 1.523 1.549 1.446 121.25 116.68 120.34 110.30 109.69 110.54 122.96 ** ** 62 PHE 62 1.321 1.239 1.513 1.545 1.453 121.60 115.61 120.75 107.04 111.02 111.51 123.63 +* +* 63 LEU 63 1.315 1.232 1.509 1.557 1.460 122.28 117.43 119.62 109.06 106.12 112.77 122.90 * * +* * +* 64 THR 64 1.306 1.236 1.535 1.543 1.440 120.57 116.37 120.97 110.95 113.67 110.71 122.64 +* +* 65 VAL 65 1.311 1.233 1.508 1.559 1.450 121.75 114.71 121.58 110.90 110.61 111.91 123.69 * * 66 GLY 66 1.300 1.236 1.478 - 1.418 122.82 113.87 121.71 - 108.99 - 124.34 ** ** ** * * * ** 67 TRP 67 1.315 1.211 1.496 1.551 1.415 124.38 117.14 120.13 111.12 108.49 110.73 122.68 * * * ** * ** 68 GLU 68 1.343 1.222 1.533 1.538 1.463 119.15 116.05 121.29 108.90 110.00 114.81 122.66 * +** +** 69 ASN 69 1.311 1.221 1.508 1.536 1.451 121.82 115.49 120.84 110.00 109.85 111.23 123.63 * * Residue-by-residue listing for refined_11 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 ----------------------------------------------------------------------------------------------------------------------------------- 70 PHE 70 1.315 1.238 1.511 1.550 1.453 122.96 114.88 121.19 109.96 108.35 109.71 123.91 * * * * 71 VAL 71 1.335 1.182 1.504 1.576 1.431 122.67 116.78 120.82 110.40 110.28 112.95 122.40 ** * * ** 72 LYS 72 1.297 1.228 1.527 1.534 1.435 120.27 118.26 119.81 112.82 112.71 112.97 121.93 ** * * * * ** 73 ASP 73 1.349 1.235 1.532 1.529 1.486 118.10 117.58 120.19 109.92 113.15 113.16 122.20 * * ** +* ** 74 ASN 74 1.326 1.233 1.533 1.546 1.480 120.91 114.90 121.09 109.60 110.65 111.52 124.00 * * 75 ASN 75 1.323 1.239 1.522 1.494 1.495 127.58 115.63 120.79 110.14 112.73 114.03 123.58 +* +* *** ** *** 76 LEU 76 1.305 1.248 1.508 1.525 1.467 123.17 115.69 121.32 112.42 115.29 113.52 122.91 +* * * +* +* 77 GLU 77 1.289 1.241 1.516 1.552 1.417 120.93 115.25 121.03 108.82 109.27 112.69 123.71 +** * ** * +** 78 ASP 78 1.312 1.241 1.547 1.537 1.449 122.72 117.36 120.51 111.14 110.10 110.18 122.13 * * * 79 GLY 79 1.320 1.231 1.539 - 1.451 121.10 117.52 120.18 - 113.20 - 122.30 * * 80 LYS 80 1.334 1.209 1.521 1.523 1.480 121.22 116.82 120.61 108.01 110.75 109.22 122.35 * * * * 81 TYR 81 1.300 1.241 1.502 1.537 1.453 121.75 117.09 120.00 107.12 107.70 110.10 122.90 ** * +* * ** 82 LEU 82 1.302 1.239 1.503 1.559 1.424 120.25 115.66 121.02 112.30 109.79 113.42 123.25 +* * * +* * +* +* 83 GLN 83 1.300 1.227 1.502 1.528 1.434 121.74 116.25 120.35 109.63 107.62 110.30 123.39 ** * * * ** 84 PHE 84 1.288 1.239 1.498 1.542 1.428 121.94 116.71 120.30 106.58 109.24 110.66 122.98 +** * +* +* +** 85 ILE 85 1.294 1.235 1.503 1.549 1.416 120.16 114.42 121.52 111.63 103.26 113.32 124.05 ** * ** * +** * +** 86 TYR 86 1.278 1.243 1.515 1.542 1.418 122.92 114.03 120.59 112.38 112.82 106.02 125.32 +*** ** * * +** * +*** 87 ASP 87 1.345 1.242 1.550 1.558 1.467 126.12 116.35 120.36 113.57 110.73 110.58 123.28 * * * ** +* ** 88 ARG 88 1.321 1.228 1.519 1.555 1.469 125.93 117.64 119.91 110.29 114.05 116.35 122.43 * ** * *** *** 89 ASP 89 1.321 1.225 1.548 1.556 1.440 120.77 116.88 120.40 112.47 109.48 107.89 122.72 * * * +* +* 90 ARG 90 1.305 1.231 1.523 1.541 1.456 123.91 116.59 121.04 110.49 111.59 110.41 122.37 +* * +* 91 THR 91 1.302 1.239 1.531 1.576 1.429 120.50 117.30 120.20 112.85 107.42 112.08 122.45 +* * +* +* * +* 92 PHE 92 1.314 1.236 1.506 1.538 1.454 120.75 115.84 120.87 108.92 111.04 110.68 123.29 * * 93 TYR 93 1.305 1.230 1.508 1.542 1.437 121.79 115.96 120.60 110.52 108.57 111.29 123.43 +* * +* 94 VAL 94 1.290 1.229 1.517 1.567 1.433 123.12 116.96 120.27 108.94 107.37 110.70 122.67 +** * * * +** 95 ILE 95 1.289 1.248 1.524 1.571 1.430 121.08 115.97 121.01 111.86 109.47 112.71 122.95 +** * * * +** 96 ILE 96 1.310 1.232 1.516 1.561 1.450 121.56 116.67 120.79 108.45 108.90 110.95 122.53 * * Residue-by-residue listing for refined_11 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 ----------------------------------------------------------------------------------------------------------------------------------- 97 TYR 97 1.302 1.234 1.505 1.544 1.439 120.78 115.51 120.97 113.16 112.61 113.33 123.52 +* +* +* +* 98 GLY 98 1.305 1.231 1.496 - 1.437 121.28 115.80 120.75 - 110.92 - 123.44 +* * +* 99 HIS 99 1.314 1.238 1.521 1.540 1.444 121.93 116.04 120.49 110.66 108.73 111.33 123.47 * * 100 ASN 100 1.313 1.235 1.522 1.545 1.459 122.54 115.50 121.10 110.51 112.16 110.81 123.39 * * 101 MET 101 1.306 1.241 1.523 1.541 1.446 122.99 116.51 120.39 109.95 109.00 110.45 123.06 +* +* 102 CYS 102 1.304 - 1.514 1.531 1.442 122.73 - - 111.46 109.01 111.16 - +* +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** ** ** +* +** *** +* * +** +** *** * **** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_11 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 1.271 1.358 1.309 .016 **** ** * C-N (Pro) 1.341 .016 5 1.334 1.385 1.351 .018 +** C-O C-O 1.231 .020 101 1.182 1.255 1.233 .010 ** * CA-C CH1E-C (except Gly) 1.525 .021 95 1.484 1.550 1.518 .014 +* * CH2G*-C (Gly) 1.516 .018 7 1.478 1.539 1.508 .020 ** * CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.521 1.531 1.526 .005 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.537 1.576 1.560 .012 * CH1E-CH2E (the rest) 1.530 .020 75 1.494 1.564 1.538 .012 +* +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.404 1.495 1.445 .018 +** +* NH1-CH2G* (Gly) 1.451 .016 7 1.418 1.466 1.439 .014 ** N-CH1E (Pro) 1.466 .015 5 1.439 1.462 1.453 .008 +* ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_11 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 89 114.03 119.76 116.34 1.06 * +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 113.87 117.52 115.56 1.19 * CH1E-C-N (Pro) 116.9 1.5 5 114.42 116.99 116.16 .91 +* O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 121.19 125.32 123.04 .69 * * O-C-N (Pro) 122.0 1.4 5 122.25 123.86 122.81 .57 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.10 127.58 122.02 1.59 ** *** C-NH1-CH2G* (Gly) 120.6 1.7 7 120.41 123.62 121.61 1.09 +* C-N-CH1E (Pro) 122.6 5.0 5 120.93 122.54 121.87 .57 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 119.03 121.72 120.65 .57 * CH2G*-C-O (Gly) 120.8 2.1 7 120.07 121.71 120.88 .58 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.55 112.58 111.57 1.01 * CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.22 112.85 110.28 1.17 +* CH2E-CH1E-C (the rest) 110.1 1.9 75 105.31 113.57 110.38 1.53 +** +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 103.26 115.29 109.91 2.26 +** * NH1-CH2G*-C (Gly) 112.5 2.9 7 108.68 115.27 111.39 2.13 * N-CH1E-C (Pro) 111.8 2.5 5 109.82 111.25 110.37 .61 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 111.03 112.22 111.63 .60 * NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.07 113.75 111.49 1.39 ** * N-CH1E-CH2E (Pro) 103.0 1.1 5 102.79 104.40 103.78 .57 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 106.02 116.35 111.01 1.83 +** *** ------------------------------------------------------------------------------------------------------------- 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_11 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] 10 11.4% Residues in generously allowed regions [~a,~b,~l,~p] 1 1.1% Residues in disallowed regions [XX] 2 2.3% ---- ------ 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 85.2 83.8 10.0 .1 Inside b. Omega angle st dev 101 4.2 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 60 .9 .8 .2 .6 Inside f. Overall G-factor 102 -.1 -.4 .3 1.0 BETTER S T E R E O C H E M I S T R Y O F S I D E - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. Chi-1 gauche minus st dev 15 5.3 18.1 6.5 -2.0 BETTER b. Chi-1 trans st dev 33 5.7 19.0 5.3 -2.5 BETTER c. Chi-1 gauche plus st dev 40 6.4 17.5 4.9 -2.3 BETTER d. Chi-1 pooled st dev 88 7.4 18.2 4.8 -2.2 BETTER e. Chi-2 trans st dev 20 5.1 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% 85.2 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 8.2 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .97 3 Residue-by-residue listing for refined_11 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.50 Chi1-chi2 distribution -.19 Chi1 only -.04 Chi3 & chi4 .56 Omega -.14 ------ -.17 ===== Main-chain covalent forces:- Main-chain bond lengths -.16 Main-chain bond angles .31 ------ .11 ===== OVERALL AVERAGE -.08 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.