Residue-by-residue listing for refined_7 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 - - - -64.6 - - - - - - - 171.4 - 36.0 - * * 2 ALA 2 b - - - - - - - - - - 185.6 - 33.5 - 3 ASP 3 B - - -62.3 - - - - - - - 177.2 -1.7 34.6 - 4 THR 4 A - - -53.1 - - - - - - - 179.1 - 35.3 - 5 GLY 5 - - - - - - - - - - - 183.1 - - - 6 GLU 6 B - 182.5 - 185.0 - - - - - - 176.9 -2.5 35.6 - 7 VAL 7 E B - - -62.7 - - - - - - - 179.7 -3.2 33.2 - +* +* 8 GLN 8 E B - - -72.0 - - - - - - - 174.3 - 34.1 - 9 PHE 9 E B - 179.3 - - - - - - - - 177.9 -1.8 35.8 - 10 MET 10 E B 69.4 - - - - - - - - - 174.7 - 33.6 - 11 LYS 11 E B 71.2 - - 178.8 - - - - - - 171.8 -1.5 33.6 - * * 12 PRO 12 E - - - - - -71.5 - - - - - 180.3 - 38.5 - * * 13 PHE 13 e B 58.0 - - - - - - - - - 181.8 -.6 32.8 - +* +* 14 ILE 14 h B - - -56.5 177.2 - - - - - - 186.2 - 34.6 - * * 15 SER 15 H A - 185.2 - - - -67.0 -10.8 - - - 174.8 - 31.9 - +** +** 16 GLU 16 H A - - -65.4 181.8 - -60.9 -40.4 - - - 182.6 - 35.9 - 17 LYS 17 H a - - -71.3 - - -111.4 -39.7 - - - 184.1 -1.8 31.5 - +*** +*** 18 SER 18 H A - - -58.5 - - -69.8 -1.9 - - - 171.5 -3.2 31.8 - *** * * *** Residue-by-residue listing for refined_7 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 - - -62.8 - - - - - - - 180.3 -.6 32.0 - +* +* 20 LYS 20 T a 58.8 - - 184.3 - - - - - - 183.2 -2.3 34.8 - 21 SER 21 t B 55.2 - - - - - - - - - 174.4 -3.2 34.7 - +* +* 22 LEU 22 E B - 185.9 - - - - - - - - 181.5 -3.1 34.3 - * * 23 GLU 23 E B 59.0 - - 174.5 - - - - - - 177.9 -.5 34.1 - ** ** 24 ILE 24 e B - - -63.1 - - - - - - - 177.8 -1.4 33.8 - 25 PRO 25 h - - - - - -67.0 - - - - - 185.0 - 38.2 - * * 26 LEU 26 H A - - -68.4 - - -60.1 -28.0 - - - 179.8 - 31.2 - * * 27 GLY 27 H - - - - - - -68.4 -37.1 - - - 178.8 - - - 28 PHE 28 H A - 189.8 - - - -88.3 -22.2 - - - 176.9 -.9 33.4 - +* +* +* +* 29 ASN 29 H A - 178.6 - - - -60.0 -23.0 - - - 179.9 -2.2 34.2 - * * 30 GLU 30 h A - 185.9 - 178.9 - - - - - - 179.4 -.8 33.8 - +* +* 31 TYR 31 T A - - -64.1 - - - - - - - 174.7 -2.0 31.6 - 32 PHE 32 t B - - -60.6 - - - - - - - 187.1 -1.5 33.5 - * * 33 PRO 33 - - - - - -99.4 - - - - - 179.1 - 39.9 - *** +* *** 34 ALA 34 S A - - - - - - - - - - 175.7 - 31.7 - 35 PRO 35 S - - - - - -63.2 - - - - - 183.4 - 38.3 - * * 36 PHE 36 B - - -70.9 - - - - - - - 174.0 - 34.3 - * * 37 PRO 37 - - - - - -73.8 - - - - - 176.3 - 39.3 - +* +* 38 ILE 38 e a - - -56.9 - - - - - - - 177.9 - 32.8 - 39 THR 39 E B 51.5 - - - - - - - - - 179.4 - 33.2 - 40 VAL 40 E B - 181.1 - - - - - - - - 178.8 -2.9 36.2 - * * 41 ASP 41 E B - - -65.6 - - - - - - - 179.0 -1.3 32.6 - * * 42 LEU 42 E B - - -59.7 182.7 - - - - - - 179.4 -3.3 35.0 - +* +* 43 LEU 43 E B - - -64.6 - - - - - - - 185.0 -3.0 33.1 - * * 44 ASP 44 E B - 162.3 - - - - - - - - 177.0 -1.5 34.2 - * * 45 TYR 45 e A - 173.4 - - - - - - - - 181.0 -1.0 35.8 - * * 46 SER 46 S A - - -58.6 - - - - - - - 179.1 - 33.7 - 47 GLY 47 S - - - - - - - - - - - 177.3 - - - 48 ARG 48 e B - 189.0 - - - - - - - - 180.5 - 35.2 - 49 SER 49 E B 54.1 - - - - - - - - - 178.2 - 32.8 - 50 TRP 50 E B - - -52.9 - - - - - - - 174.4 -2.4 37.6 - * * 51 THR 51 E B - - -57.4 - - - - - - - 187.5 - 33.5 - * * 52 VAL 52 E B - - -58.9 - - - - - - - 177.3 -3.3 33.7 - +* +* Residue-by-residue listing for refined_7 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 ----------------------------------------------------------------------------------------------------------------------------------- 53 ARG 53 E B - 180.8 - 181.5 - - - - - - 180.0 -3.2 34.7 - +* +* 54 MET 54 E B - - -62.6 182.6 - - - - - - 180.5 -1.8 33.7 - 55 LYS 55 E B - - -63.0 183.2 - - - - - - 173.7 -2.9 35.7 - * * * 56 LYS 56 E B - - -64.8 189.9 - - - - - - 174.1 - 33.7 - * * 57 ARG 57 E b - - -65.5 178.1 - - - - - - 184.3 -2.4 32.8 - 58 GLY 58 T - - - - - - - - - - - 179.6 -.6 - - +* +* 59 GLU 59 T A 64.8 - - 173.5 - - - - - - 185.6 -.6 35.6 - +* +* 60 LYS 60 E B - 178.1 - 179.8 - - - - - - 176.3 -.9 34.4 - +* +* 61 VAL 61 E B - - -66.3 - - - - - - - 176.9 - 33.5 - 62 PHE 62 E B - - -64.2 - - - - - - - 179.4 -3.7 33.8 - ** ** 63 LEU 63 E B - 190.7 - 172.1 - - - - - - 187.6 -2.2 35.3 - * * 64 THR 64 E a - 176.6 - - - - - - - - 181.8 -1.6 31.2 - 65 VAL 65 E B - 185.9 - - - - - - - - 183.8 -.7 33.3 - +* +* 66 GLY 66 h - - - - - - - - - - - 175.4 - - - 67 TRP 67 H A - 173.5 - - - -61.7 -28.6 - - - 180.5 - 35.9 - 68 GLU 68 H A - 192.8 - - - -63.2 -29.8 - - - 175.9 -.9 34.9 - * * 69 ASN 69 H A - - -66.8 - - -72.9 -34.8 - - - 182.2 -1.2 34.4 - * * 70 PHE 70 H A - 174.9 - - - -73.3 -44.4 - - - 180.7 -1.1 34.0 - * * 71 VAL 71 H A 69.5 - - - - -64.5 -42.4 - - - 177.7 -3.4 32.7 - +* +* 72 LYS 72 H A 66.2 - - - - -71.9 -34.4 - - - 185.5 -1.7 29.8 - * * 73 ASP 73 H A - 187.6 - - - -77.4 -40.0 - - - 185.8 -2.0 35.1 - * * * 74 ASN 74 h A - 185.3 - - - - - - - - 183.0 -2.8 35.0 - * * 75 ASN 75 XX - 186.4 - - - - - - - - 170.9 - 32.4 - **** +* **** 76 LEU 76 l - 212.9 - - - - - - - - 178.2 -3.0 33.1 - +* * +* 77 GLU 77 t B 58.5 - - 179.1 - - - - - - 182.4 - 34.9 - 78 ASP 78 T B 63.0 - - - - - - - - - 186.1 - 30.0 - * * * 79 GLY 79 T - - - - - - - - - - - 175.2 - - - 80 LYS 80 e B - - -66.4 175.7 - - - - - - 183.1 -1.5 34.1 - 81 TYR 81 E B - - -60.6 - - - - - - - 181.8 -1.2 33.3 - * * 82 LEU 82 E B - - -62.5 177.5 - - - - - - 172.0 -.9 35.6 - * * * 83 GLN 83 E B - 179.7 - 182.5 - - - - - - 181.6 -2.8 34.2 - 84 PHE 84 E B - - -58.8 - - - - - - - 170.6 -3.6 36.0 - +* ** ** 85 ILE 85 E B 52.1 - - 179.2 - - - - - - 184.3 -2.5 30.9 - 86 TYR 86 E B - 172.7 - - - - - - - - 174.6 -3.3 34.6 - +* +* Residue-by-residue listing for refined_7 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 ----------------------------------------------------------------------------------------------------------------------------------- 87 ASP 87 e B - 187.5 - - - - - - - - 180.3 -1.4 36.3 - 88 ARG 88 S b - 190.5 - - - - - - - - 188.1 - 31.7 - * * 89 ASP 89 S b - 190.1 - - - - - - - - 179.8 -2.3 37.6 - * * 90 ARG 90 e A - 190.6 - - - - - - - - 184.7 - 36.3 - 91 THR 91 E B - - -56.2 - - - - - - - 177.3 - 35.4 - 92 PHE 92 E B - - -68.0 - - - - - - - 178.4 -1.9 35.4 - 93 TYR 93 E B - 195.8 - - - - - - - - 185.6 -2.1 35.6 - 94 VAL 94 E B - 183.4 - - - - - - - - 175.1 -3.3 34.8 - +* +* 95 ILE 95 E B - - -62.8 - - - - - - - 180.8 -3.3 33.5 - +* +* 96 ILE 96 E B - 176.2 - - - - - - - - 172.9 -.6 34.3 - * +* +* 97 TYR 97 E B - - -61.9 - - - - - - - 181.4 -3.0 35.1 - * * 98 GLY 98 t - - - - - - - - - - - 178.4 -.8 - - +* +* 99 HIS 99 T b - - -64.5 - - - - - - - 177.3 - 29.6 - * * 100 ASN 100 T a - 186.2 - - - - - - - - 184.8 -2.1 35.3 - 101 MET 101 T a - 180.6 - 180.7 - - - - - - 175.9 - 35.6 - 102 CYS 102 t - - 183.1 - - - - - - - - - -1.3 34.3 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** +* *** +*** *** +* ** +* **** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 60.8 183.9 -62.7 179.9 -75.0 -71.4 -30.5 - - - 179.4 -2.0 34.3 Standard deviations: 6.6 8.5 4.6 4.1 14.2 13.5 12.0 - - - 4.2 1.0 1.9 Numbers of values: 14 35 39 22 5 15 15 0 0 0 101 64 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_7 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 - 1.233 1.491 1.539 1.456 - 117.31 119.78 109.07 107.22 110.26 122.90 +* * +* 2 ALA 2 1.316 1.244 1.514 1.523 1.431 120.55 115.16 121.37 111.51 106.50 111.54 123.20 * +* +* 3 ASP 3 1.302 1.227 1.491 1.547 1.434 122.48 116.08 120.60 109.68 110.49 111.06 123.31 +* +* * +* 4 THR 4 1.295 1.237 1.524 1.541 1.427 121.75 115.53 121.31 109.83 108.11 110.35 123.15 ** +* * ** 5 GLY 5 1.327 1.224 1.501 - 1.442 122.17 114.75 121.12 - 112.97 - 124.11 6 GLU 6 1.286 1.242 1.534 1.525 1.437 123.86 116.23 120.87 110.19 110.80 108.47 122.90 *** * * * *** 7 VAL 7 1.305 1.233 1.521 1.564 1.445 122.40 116.39 120.65 110.09 109.61 112.77 122.94 +* +* 8 GLN 8 1.298 1.238 1.511 1.560 1.434 121.98 115.67 121.06 108.36 110.47 112.98 123.27 ** * * * ** 9 PHE 9 1.300 1.225 1.512 1.547 1.433 122.66 117.23 120.08 110.75 107.09 108.95 122.68 ** * * ** 10 MET 10 1.293 1.239 1.499 1.554 1.447 121.46 117.56 119.88 110.01 109.08 112.53 122.56 +** * * * +** 11 LYS 11 1.300 1.242 1.510 1.554 1.434 120.02 117.41 120.41 109.74 109.62 112.64 122.12 ** * * * ** Residue-by-residue listing for refined_7 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 1.323 1.250 1.526 1.533 1.440 121.63 116.55 120.86 110.82 109.24 104.02 122.55 * +* * +* 13 PHE 13 1.289 1.243 1.506 1.542 1.429 121.13 116.14 120.56 111.99 109.86 111.43 123.28 +** +* +** 14 ILE 14 1.302 1.241 1.522 1.555 1.432 121.53 116.67 120.34 110.60 108.26 110.67 122.96 +* * * +* 15 SER 15 1.325 1.232 1.539 1.547 1.459 122.53 116.55 120.86 112.94 112.47 110.42 122.58 * * 16 GLU 16 1.314 1.216 1.507 1.511 1.446 121.90 115.85 121.13 106.95 109.63 111.48 123.02 * +* +* 17 LYS 17 1.319 1.231 1.495 1.550 1.445 120.59 115.94 120.85 111.02 111.66 113.45 123.17 * +* +* 18 SER 18 1.315 1.217 1.533 1.522 1.442 122.05 117.89 120.30 112.70 113.58 110.14 121.80 * * * 19 SER 19 1.328 1.221 1.529 1.526 1.448 119.49 117.01 120.65 110.96 111.09 112.55 122.34 * * * 20 LYS 20 1.326 1.232 1.527 1.537 1.456 120.64 117.14 120.42 109.97 111.74 109.55 122.45 21 SER 21 1.322 1.231 1.523 1.529 1.440 120.68 115.40 121.31 109.99 113.12 109.31 123.29 22 LEU 22 1.297 1.244 1.519 1.561 1.435 122.33 116.12 120.35 112.19 106.46 110.12 123.49 ** +* * * +* ** 23 GLU 23 1.307 1.243 1.535 1.542 1.440 122.08 116.60 120.83 110.84 110.59 110.21 122.54 +* +* 24 ILE 24 1.313 1.229 1.538 1.578 1.443 120.92 118.27 120.15 109.14 109.37 113.10 121.56 * * * * 25 PRO 25 1.348 1.235 1.536 1.535 1.465 122.26 116.71 120.61 110.48 111.00 104.16 122.65 * * 26 LEU 26 1.328 1.234 1.527 1.549 1.466 122.66 117.10 120.09 110.50 113.72 113.16 122.80 +* +* 27 GLY 27 1.322 1.232 1.518 - 1.448 120.08 116.52 120.64 - 111.98 - 122.81 28 PHE 28 1.324 1.230 1.537 1.540 1.449 121.13 115.39 121.73 111.56 109.37 110.80 122.87 29 ASN 29 1.325 1.232 1.538 1.545 1.474 123.81 115.85 121.36 111.10 110.68 109.53 122.78 * * 30 GLU 30 1.329 1.234 1.541 1.531 1.462 122.92 116.28 121.60 110.96 111.34 109.89 122.11 31 TYR 31 1.305 1.229 1.520 1.539 1.457 121.46 115.70 121.27 112.09 111.00 112.13 123.03 +* * +* 32 PHE 32 1.310 1.229 1.527 1.536 1.436 122.30 118.92 119.69 112.06 107.68 110.84 121.39 * * * * * * * 33 PRO 33 1.335 1.246 1.539 1.543 1.444 123.01 115.93 120.73 111.00 112.51 101.22 123.34 * +* +* 34 ALA 34 1.327 1.239 1.556 1.528 1.462 123.15 120.35 119.11 111.46 113.42 111.39 120.53 * ** +* ** 35 PRO 35 1.376 1.244 1.528 1.535 1.467 121.47 116.28 120.93 110.44 111.00 104.08 122.79 ** ** 36 PHE 36 1.306 1.237 1.517 1.521 1.425 122.23 117.37 120.63 109.85 112.47 110.20 121.98 +* +* +* 37 PRO 37 1.336 1.242 1.521 1.544 1.448 122.11 116.87 120.36 109.26 110.02 104.35 122.74 * * * 38 ILE 38 1.300 1.230 1.510 1.560 1.433 120.89 116.99 120.24 110.99 108.15 113.01 122.68 ** * * ** 39 THR 39 1.316 1.236 1.517 1.549 1.424 120.51 115.24 121.31 110.58 110.68 111.91 123.44 +* +* 40 VAL 40 1.291 1.226 1.515 1.574 1.433 124.40 118.35 119.55 109.07 105.85 110.76 122.08 +** * * * * +* +** 41 ASP 41 1.294 1.241 1.491 1.532 1.445 119.83 115.55 120.92 110.73 110.69 112.50 123.53 ** +* * * ** Residue-by-residue listing for refined_7 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 1.305 1.246 1.496 1.542 1.430 121.84 115.61 120.82 109.11 108.19 111.64 123.54 +* * * * +* 43 LEU 43 1.296 1.220 1.498 1.549 1.428 121.57 115.69 120.83 110.59 109.34 112.55 123.48 ** * +* * ** 44 ASP 44 1.279 1.241 1.507 1.529 1.439 122.97 113.95 121.18 111.18 112.97 108.99 124.87 +*** * * * +*** 45 TYR 45 1.324 1.233 1.527 1.538 1.445 126.29 116.43 120.36 110.50 111.66 107.80 123.20 +** +* +** 46 SER 46 1.309 1.243 1.529 1.518 1.431 121.58 117.06 120.30 111.64 111.03 109.68 122.63 * * * 47 GLY 47 1.326 1.229 1.516 - 1.449 119.34 117.07 120.41 - 114.48 - 122.52 48 ARG 48 1.306 1.230 1.543 1.536 1.458 121.83 118.22 119.90 111.61 107.81 108.40 121.83 +* * * * +* 49 SER 49 1.308 1.240 1.527 1.531 1.451 120.16 115.35 121.09 111.50 112.51 110.52 123.50 +* +* 50 TRP 50 1.321 1.234 1.526 1.517 1.429 124.14 117.13 120.27 107.91 109.62 108.05 122.59 +* * * * +* 51 THR 51 1.303 1.240 1.531 1.539 1.442 120.99 115.95 121.00 111.28 108.22 111.28 123.05 +* * +* 52 VAL 52 1.307 1.217 1.517 1.548 1.442 122.40 115.94 120.86 109.83 112.54 111.25 123.18 +* +* 53 ARG 53 1.306 1.249 1.522 1.533 1.441 122.61 116.47 120.64 109.55 109.12 111.03 122.89 +* +* 54 MET 54 1.312 1.233 1.506 1.526 1.450 121.42 115.99 120.98 109.60 110.48 111.88 123.03 * * 55 LYS 55 1.299 1.222 1.499 1.536 1.446 122.32 117.23 120.12 107.86 109.28 111.35 122.64 ** * * ** 56 LYS 56 1.301 1.236 1.487 1.519 1.419 120.37 115.37 121.03 107.93 109.10 114.15 123.60 +* +* ** * ** ** 57 ARG 57 1.265 1.236 1.494 1.535 1.428 121.98 115.09 120.95 112.02 107.18 112.22 123.84 *4.6* * +* * * * *4.6* 58 GLY 58 1.304 1.229 1.505 - 1.424 121.53 116.95 120.31 - 109.78 - 122.70 +* +* +* 59 GLU 59 1.309 1.240 1.529 1.518 1.454 121.20 116.08 121.06 108.19 110.70 110.25 122.86 * * * 60 LYS 60 1.306 1.243 1.518 1.547 1.445 121.70 115.59 120.81 110.79 111.16 109.71 123.58 +* +* 61 VAL 61 1.316 1.240 1.523 1.565 1.434 122.13 115.59 121.41 109.41 110.26 112.88 122.96 * * 62 PHE 62 1.291 1.241 1.497 1.536 1.423 122.23 115.47 121.15 110.43 108.90 111.85 123.36 +** * +* +** 63 LEU 63 1.282 1.222 1.522 1.550 1.425 122.11 117.28 120.13 113.35 105.82 107.58 122.55 *** +* +* +* +* *** 64 THR 64 1.314 1.232 1.545 1.568 1.448 119.97 118.40 120.14 112.52 114.24 111.21 121.45 * * * +* * +* 65 VAL 65 1.318 1.227 1.510 1.547 1.452 119.58 116.53 120.46 110.39 108.51 112.52 122.95 * * 66 GLY 66 1.308 1.223 1.494 - 1.435 120.87 114.83 121.17 - 110.26 - 123.98 +* * * +* 67 TRP 67 1.323 1.215 1.496 1.538 1.440 124.25 115.04 121.34 109.31 108.60 109.79 123.59 * * * 68 GLU 68 1.309 1.219 1.560 1.525 1.443 121.78 116.02 121.47 111.17 108.35 108.94 122.45 * +* * +* 69 ASN 69 1.340 1.206 1.495 1.539 1.465 122.42 115.54 121.05 108.26 109.68 112.65 123.39 * * * * Residue-by-residue listing for refined_7 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 1.304 1.236 1.508 1.538 1.444 123.14 115.82 120.78 111.39 110.40 109.98 123.38 +* +* 71 VAL 71 1.317 1.214 1.526 1.569 1.434 121.36 116.63 121.12 111.10 110.12 112.46 122.25 * * * 72 LYS 72 1.310 1.224 1.537 1.566 1.451 120.13 117.13 120.35 113.35 112.65 112.86 122.51 * +* +* * +* 73 ASP 73 1.341 1.229 1.522 1.537 1.486 120.82 116.11 121.02 108.91 112.22 109.95 122.86 * * 74 ASN 74 1.314 1.236 1.539 1.552 1.459 121.81 116.12 120.95 111.60 110.81 108.05 122.93 * * * * 75 ASN 75 1.352 1.241 1.526 1.542 1.508 124.81 113.93 121.48 111.41 109.69 111.97 124.59 +* +** +* * +** 76 LEU 76 1.299 1.219 1.536 1.505 1.427 126.20 115.99 121.71 114.64 113.78 106.31 122.29 ** * +* +** ** ** +** 77 GLU 77 1.289 1.247 1.506 1.518 1.447 121.09 116.28 120.32 109.28 109.07 110.90 123.39 +** +** 78 ASP 78 1.317 1.240 1.516 1.550 1.454 120.74 115.06 121.26 112.66 110.93 113.94 123.61 * ** ** 79 GLY 79 1.304 1.231 1.505 - 1.437 122.05 114.62 121.74 - 108.97 - 123.64 +* * +* 80 LYS 80 1.313 1.245 1.519 1.531 1.449 123.62 117.54 119.82 111.16 108.60 110.36 122.63 * * * 81 TYR 81 1.317 1.240 1.512 1.543 1.456 121.04 116.47 120.24 111.04 110.42 111.20 123.29 82 LEU 82 1.322 1.239 1.513 1.540 1.454 122.06 115.72 120.76 107.69 111.37 111.01 123.51 * * 83 GLN 83 1.307 1.230 1.509 1.536 1.440 122.24 116.72 120.46 109.89 107.20 112.14 122.81 +* * +* 84 PHE 84 1.286 1.233 1.508 1.538 1.430 121.82 116.98 120.25 108.16 109.80 110.49 122.74 *** * * *** 85 ILE 85 1.304 1.246 1.506 1.562 1.432 119.81 115.26 121.44 111.95 108.10 114.90 123.26 +* * * * * ** ** 86 TYR 86 1.292 1.219 1.499 1.545 1.426 121.71 115.55 120.91 110.96 111.08 109.55 123.53 +** * +* +** 87 ASP 87 1.297 1.233 1.500 1.543 1.443 122.27 119.37 118.39 109.87 104.23 109.60 122.20 ** * +* * ** ** 88 ARG 88 1.315 1.245 1.529 1.532 1.452 119.32 113.76 122.07 112.71 109.02 112.18 124.08 * * * * 89 ASP 89 1.313 1.231 1.537 1.557 1.424 125.09 117.46 120.02 110.58 105.03 106.78 122.52 * * +* +* ** ** ** 90 ARG 90 1.292 1.231 1.542 1.539 1.447 123.29 114.54 122.26 110.49 107.31 108.07 123.18 +** * * +** 91 THR 91 1.312 1.242 1.548 1.547 1.434 123.11 115.75 120.99 110.29 111.40 108.66 123.25 * * * +* +* 92 PHE 92 1.327 1.234 1.518 1.536 1.459 122.99 116.96 120.47 108.10 109.40 111.21 122.56 * * 93 TYR 93 1.304 1.242 1.526 1.518 1.448 121.12 116.86 120.16 110.23 106.95 109.24 122.98 +* +* +* 94 VAL 94 1.305 1.235 1.531 1.558 1.449 121.55 115.91 121.20 108.90 111.83 110.88 122.89 +* +* 95 ILE 95 1.313 1.237 1.529 1.583 1.441 122.17 116.00 120.82 109.29 108.04 113.83 123.16 * +* * * +* 96 ILE 96 1.308 1.241 1.525 1.581 1.451 122.56 115.73 121.31 110.13 110.94 110.91 122.91 +* +* +* 97 TYR 97 1.307 1.239 1.507 1.533 1.434 121.26 116.21 120.45 109.01 107.19 111.61 123.33 +* * * +* Residue-by-residue listing for refined_7 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 ----------------------------------------------------------------------------------------------------------------------------------- 98 GLY 98 1.301 1.245 1.494 - 1.426 120.72 116.33 120.99 - 111.33 - 122.68 +* * +* +* 99 HIS 99 1.315 1.225 1.509 1.537 1.443 120.49 113.29 122.24 112.55 111.25 114.37 124.28 * * ** ** 100 ASN 100 1.303 1.220 1.530 1.554 1.456 125.49 113.21 123.43 111.65 104.83 109.25 123.32 +* * ** * +* ** ** 101 MET 101 1.312 1.229 1.510 1.544 1.449 124.41 114.89 121.72 110.12 106.61 109.92 123.37 * +* +* +* 102 CYS 102 1.306 - 1.522 1.541 1.427 123.03 - - 111.47 107.30 110.42 - +* +* * +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *4.6* * +* +* +** +** ** +* ** ** ** +* *4.6* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_7 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 1.265 1.352 1.309 .014 *4.6* +* * C-N (Pro) 1.341 .016 5 1.323 1.376 1.344 .018 * ** C-O C-O 1.231 .020 101 1.206 1.250 1.234 .009 * CA-C CH1E-C (except Gly) 1.525 .021 95 1.487 1.560 1.520 .015 +* +* CH2G*-C (Gly) 1.516 .018 7 1.494 1.518 1.505 .009 * CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.523 1.528 1.525 .003 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.539 1.583 1.561 .013 +* CH1E-CH2E (the rest) 1.530 .020 75 1.505 1.566 1.537 .012 * +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.419 1.508 1.444 .014 ** +** NH1-CH2G* (Gly) 1.451 .016 7 1.424 1.449 1.437 .009 +* N-CH1E (Pro) 1.466 .015 5 1.440 1.467 1.453 .011 +* ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_7 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 89 113.21 120.35 116.26 1.20 * ** CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.62 117.07 115.87 1.01 CH1E-C-N (Pro) 116.9 1.5 5 115.93 116.87 116.47 .33 O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.53 124.87 122.96 .66 +* * O-C-N (Pro) 122.0 1.4 5 122.55 123.34 122.81 .27 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 119.32 126.29 122.01 1.43 * +** C-NH1-CH2G* (Gly) 120.6 1.7 7 119.34 122.17 120.97 .96 C-N-CH1E (Pro) 122.6 5.0 5 121.47 123.01 122.10 .54 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.39 123.43 120.77 .68 * +* CH2G*-C-O (Gly) 120.8 2.1 7 120.31 121.74 120.91 .46 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 111.46 111.51 111.48 .02 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.90 112.52 110.30 .97 +* CH2E-CH1E-C (the rest) 110.1 1.9 75 106.95 114.64 110.53 1.50 +* ** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.23 114.24 109.72 2.16 ** * NH1-CH2G*-C (Gly) 112.5 2.9 7 108.97 114.48 111.40 1.78 * N-CH1E-C (Pro) 111.8 2.5 5 109.24 112.51 110.75 1.10 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 111.39 111.54 111.46 .08 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.66 114.90 111.85 1.43 +* ** N-CH1E-CH2E (Pro) 103.0 1.1 5 101.22 104.35 103.56 1.18 +* * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 106.31 114.37 110.64 1.73 ** ** ------------------------------------------------------------------------------------------------------------- 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_7 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] 12 13.6% Residues in generously allowed regions [~a,~b,~l,~p] 0 .0% Residues in disallowed regions [XX] 1 1.1% ---- ------ 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 1.9 3.1 1.6 -.8 Inside e. H-bond energy st dev 64 1.0 .8 .2 .7 Inside f. Overall G-factor 102 -.1 -.4 .3 .9 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 14 6.6 18.1 6.5 -1.8 BETTER b. Chi-1 trans st dev 35 8.5 19.0 5.3 -2.0 BETTER c. Chi-1 gauche plus st dev 39 4.6 17.5 4.9 -2.6 BETTER d. Chi-1 pooled st dev 88 7.3 18.2 4.8 -2.2 BETTER e. Chi-2 trans st dev 22 4.1 20.4 5.0 -3.3 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 6.1 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .95 3 Residue-by-residue listing for refined_7 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.57 Chi1-chi2 distribution -.31 Chi1 only .06 Chi3 & chi4 .38 Omega -.25 ------ -.27 ===== Main-chain covalent forces:- Main-chain bond lengths -.06 Main-chain bond angles .33 ------ .17 ===== OVERALL AVERAGE -.11 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.