Residue-by-residue listing for refined_17 Page 1 ---------------------------------------- This listing highlights the residues in the structure which may need investigation. The ideal values and standard deviations against which the structure has been compared are shown in the following table: <------------------------------- I D E A L V A L U E S -------------------------------> Chi-1 dihedral Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality g(-) trans g(+) Chi-2 phi helix psi rt-hand lf-hand bond dihedral en. C-alpha ------------------------------------------------------------------------------------------ Ideal value 64.1 183.6 -66.7 177.4 -65.4 -65.3 -39.4 96.8 -85.8 2.0 180.0 -2.0 33.9 Standard deviation 15.7 16.8 15.0 18.5 11.2 11.9 11.3 14.8 10.7 .1 5.8 .8 3.5 ------------------------------------------------------------------------------------------ In the listing below, properties that deviate from these values are highlighted by asterisks and plus-signs. Each asterisk represents one standard deviation, and each plus-sign represents half a standard deviation. So, a highlight such as +***, indicates that the value of the parameter is between 3.5 and 4.0 standard deviations from the ideal value shown above. Where the deviation is greater than 4.5 standard deviations its numerical value is shown; for example, *5.5*. The final column gives the maximum deviation in each row, while the maximum column deviations are shown at the end of the listing. Also at the end are the keys to the codes used for the secondary structure and Ramachandran plot assignments. Full print-out. ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 1 GLU 1 - 53.4 - - 179.7 - - - - - - 179.6 - 32.6 - 2 ALA 2 b - - - - - - - - - - 182.9 - 33.8 - 3 GLU 3 B 58.5 - - 181.0 - - - - - - 180.6 - 33.5 - 4 VAL 4 B 56.5 - - - - - - - - - 179.7 - 30.8 - 5 HIS 5 B - - -60.6 - - - - - - - 177.5 -.7 35.4 - +* +* 6 ASN 6 S A - 182.9 - - - - - - - - 178.3 - 33.5 - 7 GLN 7 S B - - -54.8 179.8 - - - - - - 183.8 - 35.2 - 8 LEU 8 E B - - -68.1 - - - - - - - 181.6 -1.6 31.5 - 9 GLU 9 E B - - -60.6 177.8 - - - - - - 180.4 -.7 34.4 - +* +* 10 ILE 10 E B - - -59.9 179.1 - - - - - - 171.8 -3.0 35.0 - * * * 11 LYS 11 E B 52.4 - - 163.8 - - - - - - 183.9 -2.7 32.0 - 12 PHE 12 E B - - -62.6 - - - - - - - 179.5 -.6 34.0 - +* +* 13 ARG 13 E B - - -90.2 - - - - - - - 177.5 -3.1 33.9 - +* * +* 14 LEU 14 E B - - -72.9 - - - - - - - 177.5 -2.6 34.4 - 15 THR 15 e A 43.2 - - - - - - - - - 180.0 -1.1 34.3 - * * * 16 ASP 16 T A - - -68.7 - - - - - - - 176.8 - 31.6 - 17 GLY 17 t - - - - - - - - - - - 175.4 -1.9 - - 18 SER 18 e B - - -63.2 - - - - - - - 180.5 - 34.2 - 19 ASP 19 E B 68.4 - - - - - - - - - 176.4 - 33.8 - 20 ILE 20 E B - - -59.1 178.6 - - - - - - 181.0 -2.1 35.2 - 21 GLY 21 E - - - - - - - - - - - 182.6 - - - Residue-by-residue listing for refined_17 Page 2 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 22 PRO 22 E - - - - - -78.7 - - - - - 182.3 - 37.3 - * * 23 LYS 23 E B - 181.8 - 170.0 - - - - - - 184.0 -2.2 34.9 - 24 ALA 24 E B - - - - - - - - - - 178.3 - 33.5 - 25 PHE 25 E B - - -46.9 - - - - - - - 174.8 -3.4 36.7 - * +* +* 26 PRO 26 t - - - - - -66.4 - - - - - 182.1 - 38.1 - * * 27 ASP 27 T A - 179.3 - - - - - - - - 180.6 - 35.4 - 28 ALA 28 T A - - - - - - - - - - 177.5 - 33.8 - 29 THR 29 t B - - -62.9 - - - - - - - 180.4 -1.3 33.1 - 30 THR 30 h B 53.3 - - - - - - - - - 177.5 - 35.1 - 31 VAL 31 H A - 181.3 - - - -63.6 -29.1 - - - 176.1 -3.1 33.7 - * * 32 SER 32 H A 49.5 - - - - -62.6 -47.1 - - - 178.4 -2.5 33.9 - 33 ALA 33 H A - - - - - -71.5 -29.3 - - - 175.9 - 33.3 - 34 LEU 34 H A - 175.7 - - - -64.3 -45.3 - - - 175.6 -2.0 36.0 - 35 LYS 35 H A - 174.9 - - - -61.3 -48.2 - - - 176.2 -2.9 34.8 - * * 36 GLU 36 H A - - -68.0 - - -56.7 -38.9 - - - 177.2 -2.7 34.2 - 37 THR 37 H A - - -56.4 - - -65.4 -43.3 - - - 176.8 -2.3 33.5 - 38 VAL 38 H A - 173.6 - - - -56.8 -45.3 - - - 179.5 -2.5 34.2 - 39 ILE 39 H A - - -55.6 176.9 - -64.8 -33.4 - - - 178.9 -2.7 34.3 - 40 SER 40 H A - - -56.6 - - -75.9 -34.7 - - - 179.1 -1.6 33.3 - 41 GLU 41 H A - - -61.5 - - -77.1 -41.1 - - - 180.5 -2.5 34.7 - 42 TRP 42 h B - 191.3 - - - - - - - - 179.9 -3.0 36.2 - * * 43 PRO 43 t - - - - - -46.7 - - - - - 184.3 - 38.1 - +* * +* 44 ARG 44 T A - 182.4 - 184.5 - - - - - - 183.4 - 35.1 - 45 GLU 45 T A - 189.0 - 178.0 - - - - - - 175.9 - 33.3 - 46 LYS 46 t b - - -79.5 185.1 - - - - - - 173.3 -1.8 31.6 - * * 47 GLU 47 T B - - -60.9 - - - - - - - 182.0 -1.9 33.8 - 48 ASN 48 T l - - -66.0 - - - - - - - 178.9 - 32.5 - 49 GLY 49 t - - - - - - - - - - - 177.5 -.6 - - +* +* 50 PRO 50 - - - - - -60.4 - - - - - 177.6 - 39.8 - +* +* 51 LYS 51 ~b - 178.9 - 179.6 - - - - - - 186.2 - 34.8 - ** * ** 52 THR 52 t B 56.3 - - - - - - - - - 181.7 - 30.5 - 53 VAL 53 T A 59.0 - - - - - - - - - 184.1 - 32.6 - 54 LYS 54 T A - - -65.6 - - - - - - - 180.1 - 32.0 - 55 GLU 55 e A 57.7 - - - - - - - - - 176.3 -.7 28.4 - +* +* +* 56 VAL 56 E B - 181.7 - - - - - - - - 181.5 -1.9 34.4 - 57 LYS 57 E B - - -68.4 - - - - - - - 184.4 -1.6 33.2 - 58 LEU 58 E B - 192.5 - - - - - - - - 181.6 - 35.4 - 59 ILE 59 E B - - -76.7 - - - - - - - 177.9 -3.1 33.3 - * * 60 SER 60 E B - - -59.6 - - - - - - - 179.0 -2.7 34.8 - 61 ALA 61 T l - - - - - - - - - - 180.0 - 32.7 - 62 GLY 62 T - - - - - - - - - - - 182.1 - - - 63 LYS 63 E B - 176.8 - 186.0 - - - - - - 172.8 -1.1 36.5 - * * * Residue-by-residue listing for refined_17 Page 3 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 64 VAL 64 E B 59.7 - - - - - - - - - 186.0 - 32.7 - * * 65 LEU 65 e B - - -61.2 - - - - - - - 179.5 -2.0 31.9 - 66 GLU 66 t B - 193.9 - - - - - - - - 187.9 - 35.6 - * * 67 ASN 67 T A 74.0 - - - - - - - - - 183.3 -.5 31.1 - ** ** 68 SER 68 T A - 187.2 - - - - - - - - 178.5 - 32.6 - 69 LYS 69 t B - - -51.6 - - - - - - - 175.5 -2.3 36.1 - * * 70 THR 70 B B 58.9 - - - - - - - - - 180.2 - 34.2 - 71 VAL 71 T A - 181.9 - - - - - - - - 179.6 -2.4 34.2 - 72 LYS 72 T A 61.7 - - 192.7 - - - - - - 183.2 -1.5 32.7 - 73 ASP 73 T A - - -71.0 - - - - - - - 182.9 - 33.0 - 74 TYR 74 t A 55.4 - - - - - - - - - 177.8 -1.4 30.8 - 75 ARG 75 S B - 183.4 - 184.6 - - - - - - 180.4 - 36.7 - 76 SER 76 t B - 183.2 - - - - - - - - 176.3 - 34.8 - 77 PRO 77 T - - - - - -55.9 - - - - - 184.3 - 38.9 - * * 78 VAL 78 T XX - 172.8 - - - - - - - - 177.2 - 31.9 - **** **** 79 SER 79 t b - - -58.2 - - - - - - - 182.9 -1.7 34.2 - 80 ASN 80 B - - -64.8 - - - - - - - 177.2 -1.3 35.2 - 81 LEU 81 B - - -65.0 - - - - - - - 180.0 -.5 36.1 - +* +* 82 ALA 82 S b - - - - - - - - - - 181.6 - 34.2 - 83 GLY 83 S - - - - - - - - - - - 181.0 - - - 84 ALA 84 e B - - - - - - - - - - 175.4 - 34.3 - 85 VAL 85 E B - 180.1 - - - - - - - - 182.7 - 34.2 - 86 THR 86 E B - - -54.3 - - - - - - - 177.3 -3.4 34.9 - +* +* 87 THR 87 E B - - -56.1 - - - - - - - 180.3 -.6 35.4 - +* +* 88 MET 88 E B - - -61.7 187.0 - - - - - - 185.2 -2.5 31.7 - 89 HIS 89 E B - - -65.3 - - - - - - - 177.8 -1.9 32.3 - 90 VAL 90 E B - 176.4 - - - - - - - - 182.5 -3.3 34.3 - +* +* 91 ILE 91 E B - - -62.5 - - - - - - - 180.9 -2.9 35.4 - * * 92 ILE 92 E B - - -61.6 - - - - - - - 178.9 -.7 35.0 - +* +* 93 GLN 93 e B - - -60.5 178.4 - - - - - - 183.7 -2.0 33.7 - 94 ALA 94 B - - - - - - - - - - 176.5 - 33.7 - 95 PRO 95 - - - - - -72.7 - - - - - 181.1 - 38.9 - * * 96 VAL 96 S b - 183.4 - - - - - - - - 177.7 - 32.5 - 97 THR 97 b - - -55.0 - - - - - - - 180.9 -1.7 35.0 - 98 GLU 98 B - 184.8 - - - - - - - - 182.0 - 34.5 - 99 LYS 99 a - 174.5 - 177.9 - - - - - - 187.3 -.8 32.8 - * +* +* 100 GLU 100 l - - -71.9 - - - - - - - 180.0 - 29.6 - * * 101 LYS 101 - - - -58.8 181.4 - - - - - - - - 32.4 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * +* +* * ** +* **** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_17 Page 4 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 57.4 181.7 -63.0 180.1 -63.5 -65.5 -39.6 - - - 179.9 -2.0 34.1 Standard deviations: 7.1 5.8 7.9 6.1 11.6 6.8 7.0 - - - 3.2 .9 1.9 Numbers of values: 16 25 41 20 6 11 11 0 0 0 100 53 96 0 KEY TO CODES: ------------ Regions of the Ramachandran plot Secondary structure (extended Kabsch/Sander) -------------------------------- -------------------------------------------- A - Core alpha B - residue in isolated beta-bridge a - Allowed alpha E - extended strand, participates in beta-ladder ~a - Generous alpha ** Generous G - 3-helix (3/10 helix) B - Core beta H - 4-helix (alpha-helix) b - Allowed beta I - 5-helix (pi-helix) ~b - Generous beta ** Generous S - bend L - Core left-handed alpha T - hydrogen-bonded turn l - Allowed left-handed alpha ~l - Generous left-handed alpha ** Generous e - extension of beta-strand p - Allowed epsilon g - extension of 3/10 helix ~p - Generous epsilon ** Generous h - extension of alpha-helix XX - Outside major areas **** Disallowed Residue-by-residue listing for refined_17 Page 5 ---------------------------------------- M A I N C H A I N B O N D L E N G T H S A N D B O N D A N G L E S ..................................... Small molecule data ......................................... <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N --------------------------------------------------------------------------------------------------- Any - 1.231 - - - - - - - - - - ( .020) Pro 1.341 - - - 1.466 122.60 116.90 - - 111.80 103.00 122.00 ( .016) ( .015) ( 5.00) ( 1.50) ( 2.50) ( 1.10) ( 1.40) Except Pro 1.329 - - - - - - - - - - 123.00 ( .014) ( 1.60) Gly - - 1.516 - 1.451 120.60 116.40 120.80 - 112.50 - - ( .018) ( .016) ( 1.70) ( 2.10) ( 2.10) ( 2.90) Except Gly - - 1.525 - - - - 120.80 - - - - ( .021) ( 1.70) Ala - - - 1.521 - - - - 110.50 - 110.40 - ( .033) ( 1.50) ( 1.50) Ile,Thr,Val - - - 1.540 - - - - 109.10 - 111.50 - ( .027) ( 2.20) ( 1.70) Except Gly,Pro - - - - 1.458 121.70 116.20 - - 111.20 - - ( .019) ( 1.80) ( 2.00) ( 2.80) The rest - - - 1.530 - - - - 110.10 - 110.50 - ( .020) ( 1.90) ( 1.70) Note. The table above shows the mean values obtained from small molecule data by Engh & Huber (1991). The values shown in brackets are standard deviations ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 1 GLU 1 - 1.236 1.511 1.531 1.456 - 115.66 121.30 111.46 111.10 111.34 123.04 2 ALA 2 1.302 1.227 1.499 1.513 1.428 122.35 115.57 120.98 111.01 108.89 110.97 123.37 +* * +* +* 3 GLU 3 1.291 1.242 1.516 1.529 1.417 122.37 116.18 121.04 111.60 110.50 110.40 122.75 +** ** +** 4 VAL 4 1.299 1.235 1.515 1.551 1.431 120.85 114.45 122.12 112.36 112.06 112.90 123.42 ** * * ** 5 HIS 5 1.291 1.234 1.512 1.543 1.450 122.26 117.56 119.90 108.84 108.40 110.94 122.54 +** * +** 6 ASN 6 1.311 1.248 1.515 1.540 1.455 120.04 114.86 121.61 111.07 108.81 111.45 123.50 * * 7 GLN 7 1.321 1.244 1.522 1.520 1.445 122.84 117.44 120.32 110.12 108.79 109.60 122.23 8 LEU 8 1.304 1.223 1.509 1.552 1.451 119.78 116.04 121.15 111.39 111.19 113.12 122.81 +* * * +* +* 9 GLU 9 1.305 1.228 1.500 1.520 1.441 121.28 116.04 120.77 109.64 109.55 111.15 123.17 +* * +* 10 ILE 10 1.291 1.232 1.517 1.565 1.432 122.14 116.14 120.45 109.39 110.10 110.87 123.36 +** * +** 11 LYS 11 1.311 1.242 1.513 1.528 1.436 121.95 116.34 120.64 110.40 109.29 114.06 123.02 * * ** ** 12 PHE 12 1.297 1.219 1.522 1.531 1.441 121.46 116.13 120.58 110.89 111.75 109.86 123.29 ** ** Residue-by-residue listing for refined_17 Page 6 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 13 ARG 13 1.318 1.223 1.512 1.539 1.465 123.26 116.56 120.43 110.05 111.92 110.74 123.01 14 LEU 14 1.318 1.239 1.517 1.548 1.456 121.92 115.77 120.92 108.24 110.40 112.42 123.30 * * 15 THR 15 1.312 1.241 1.546 1.537 1.451 123.62 116.10 121.19 110.90 112.53 109.09 122.70 * * * * 16 ASP 16 1.325 1.229 1.523 1.529 1.459 122.13 117.31 120.46 111.13 113.24 112.11 122.22 17 GLY 17 1.321 1.228 1.519 - 1.457 119.97 116.97 120.50 - 114.03 - 122.53 18 SER 18 1.300 1.236 1.513 1.529 1.444 121.17 117.36 119.97 110.77 108.68 110.65 122.65 ** ** 19 ASP 19 1.309 1.229 1.503 1.537 1.431 120.39 114.88 121.25 109.71 111.17 111.75 123.84 * * * * 20 ILE 20 1.291 1.251 1.520 1.566 1.433 123.75 116.81 119.60 110.12 106.87 110.74 123.54 +** * * +* +** 21 GLY 21 1.331 1.239 1.518 - 1.452 121.90 118.74 120.12 - 112.40 - 121.14 * * * 22 PRO 22 1.331 1.238 1.510 1.515 1.432 121.38 115.01 121.43 111.57 111.73 104.44 123.55 ** * * * ** 23 LYS 23 1.283 1.230 1.510 1.539 1.430 122.81 117.64 119.48 112.94 107.34 108.04 122.85 *** * * * * *** 24 ALA 24 1.310 1.241 1.508 1.520 1.449 120.38 115.31 121.11 110.59 111.30 110.89 123.56 * * 25 PHE 25 1.305 1.240 1.511 1.536 1.434 122.78 118.54 120.01 107.48 106.79 110.78 121.41 +* * * * +* +* 26 PRO 26 1.310 1.234 1.529 1.528 1.444 121.50 114.81 121.67 110.39 111.43 104.45 123.51 +* * * * * +* 27 ASP 27 1.295 1.237 1.531 1.531 1.450 124.03 115.03 121.80 111.18 110.22 107.96 123.13 ** * * ** 28 ALA 28 1.324 1.228 1.540 1.520 1.451 122.67 117.46 120.40 110.48 112.27 110.11 122.14 29 THR 29 1.317 1.236 1.544 1.547 1.454 121.40 115.87 120.96 111.53 111.27 110.61 123.13 * * 30 THR 30 1.321 1.237 1.530 1.549 1.445 123.17 116.03 120.88 109.00 111.53 110.42 123.09 31 VAL 31 1.329 1.220 1.534 1.557 1.457 122.94 116.35 120.88 110.18 109.99 111.67 122.76 32 SER 32 1.316 1.229 1.531 1.524 1.441 122.12 116.28 120.94 111.90 110.72 109.21 122.72 33 ALA 33 1.326 1.221 1.521 1.516 1.446 121.45 116.29 120.59 111.15 110.13 110.85 123.11 34 LEU 34 1.330 1.224 1.531 1.527 1.421 123.66 115.43 121.06 111.79 108.33 107.07 123.47 +* * * ** ** 35 LYS 35 1.320 1.230 1.524 1.529 1.450 123.68 116.70 120.12 111.00 110.10 109.05 123.17 * * 36 GLU 36 1.322 1.236 1.531 1.526 1.459 122.09 116.02 121.00 110.07 110.63 110.58 122.97 37 THR 37 1.325 1.212 1.537 1.548 1.443 121.93 116.64 120.33 110.45 109.78 111.65 123.00 38 VAL 38 1.335 1.217 1.529 1.566 1.469 122.73 116.05 120.59 109.59 110.32 111.43 123.32 39 ILE 39 1.325 1.227 1.542 1.566 1.468 122.46 115.81 121.53 110.02 109.84 111.06 122.66 40 SER 40 1.314 1.233 1.550 1.522 1.444 122.30 117.25 120.45 111.58 112.10 109.73 122.31 * * * 41 GLU 41 1.330 1.235 1.533 1.530 1.443 122.13 115.90 120.84 109.56 110.75 110.47 123.26 42 TRP 42 1.324 1.228 1.518 1.539 1.454 122.94 118.14 119.45 109.88 108.08 108.77 122.37 * * * 43 PRO 43 1.347 1.233 1.529 1.515 1.468 123.16 115.14 121.44 111.04 112.89 103.15 123.42 * * * 44 ARG 44 1.323 1.225 1.522 1.538 1.456 123.32 116.44 120.85 109.37 111.32 109.99 122.70 45 GLU 45 1.306 1.237 1.548 1.530 1.442 121.32 116.68 121.37 112.72 110.77 109.14 121.95 +* * * +* 46 LYS 46 1.333 1.233 1.510 1.514 1.426 121.15 115.36 121.35 110.63 113.22 112.72 123.22 +* * +* Residue-by-residue listing for refined_17 Page 7 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 47 GLU 47 1.300 1.252 1.507 1.526 1.411 122.01 116.66 119.64 111.28 108.00 111.16 123.69 ** * ** * ** 48 ASN 48 1.328 1.236 1.512 1.539 1.480 123.34 115.76 121.10 109.69 111.04 113.18 123.13 * +* +* 49 GLY 49 1.293 1.235 1.487 - 1.406 121.77 117.86 119.46 - 109.38 - 122.67 +** +* +** * +** 50 PRO 50 1.325 1.235 1.532 1.530 1.468 123.15 116.64 119.86 109.59 111.68 102.52 123.50 * * * 51 LYS 51 1.347 1.242 1.538 1.548 1.472 122.79 114.76 121.90 109.74 110.48 110.13 123.23 * * 52 THR 52 1.302 1.240 1.543 1.549 1.436 124.05 115.94 121.45 112.63 113.50 112.10 122.40 +* * * +* +* 53 VAL 53 1.312 1.223 1.538 1.575 1.462 123.14 116.80 120.43 110.94 112.23 111.81 122.72 * * * 54 LYS 54 1.322 1.237 1.530 1.546 1.452 121.37 117.58 120.37 110.28 112.68 112.89 122.05 * * 55 GLU 55 1.321 1.232 1.519 1.541 1.465 119.03 117.32 120.61 112.31 114.44 114.50 122.07 * * * ** ** 56 VAL 56 1.315 1.247 1.515 1.547 1.448 119.82 115.58 120.62 108.73 109.53 112.28 123.73 * * 57 LYS 57 1.302 1.237 1.509 1.533 1.446 123.10 116.47 120.32 111.82 110.32 110.56 123.20 +* +* 58 LEU 58 1.319 1.243 1.531 1.571 1.434 121.42 116.00 120.44 112.99 106.95 107.65 123.50 ** * +* +* +* ** 59 ILE 59 1.323 1.242 1.531 1.588 1.454 123.58 115.42 121.28 110.24 111.12 112.11 123.30 +* * +* 60 SER 60 1.308 1.241 1.521 1.522 1.426 122.76 115.83 120.39 110.80 109.23 109.58 123.69 * +* +* 61 ALA 61 1.335 1.230 1.524 1.531 1.471 124.35 115.41 121.45 111.62 110.60 111.07 123.11 * * 62 GLY 62 1.322 1.230 1.504 - 1.444 121.39 116.02 120.83 - 112.14 - 123.14 63 LYS 63 1.308 1.228 1.515 1.535 1.439 122.79 117.02 119.95 109.03 110.11 108.76 123.02 +* * * +* 64 VAL 64 1.320 1.250 1.525 1.574 1.448 120.73 117.13 120.42 111.63 107.18 112.96 122.38 * * * * 65 LEU 65 1.300 1.241 1.509 1.522 1.429 119.96 114.79 121.24 111.68 113.14 111.48 123.95 ** +* ** 66 GLU 66 1.315 1.230 1.536 1.559 1.441 123.43 116.74 120.22 112.66 106.16 107.63 123.04 * * +* +* +* 67 ASN 67 1.330 1.234 1.541 1.555 1.479 123.00 118.57 119.65 110.04 115.49 112.99 121.78 * * * +* * +* 68 SER 68 1.319 1.236 1.548 1.545 1.451 119.92 117.11 120.73 112.05 111.39 110.69 122.15 * * * 69 LYS 69 1.324 1.227 1.516 1.532 1.450 121.21 117.76 119.95 108.17 108.03 110.46 122.27 * * * 70 THR 70 1.306 1.243 1.525 1.541 1.422 120.60 116.87 119.60 110.38 109.13 111.18 123.53 +* +* +* 71 VAL 71 1.334 1.239 1.537 1.559 1.477 123.05 115.04 121.70 109.71 110.70 111.13 123.23 * * 72 LYS 72 1.300 1.222 1.547 1.521 1.443 123.04 117.88 120.10 112.41 112.63 109.59 122.01 ** * * ** 73 ASP 73 1.343 1.226 1.507 1.522 1.462 121.97 117.63 120.09 108.49 113.76 112.78 122.27 * * * 74 TYR 74 1.319 1.231 1.507 1.528 1.439 119.51 115.12 121.46 112.61 111.78 112.54 123.40 * * * * Residue-by-residue listing for refined_17 Page 8 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 75 ARG 75 1.288 1.237 1.526 1.506 1.415 123.04 116.80 120.36 110.25 108.04 107.32 122.82 +** * ** * +* +** 76 SER 76 1.299 1.244 1.536 1.548 1.439 121.57 117.82 120.00 111.08 109.40 109.41 122.15 ** * ** 77 PRO 77 1.362 1.245 1.538 1.529 1.477 123.10 116.93 120.28 110.13 111.62 103.19 122.79 * * 78 VAL 78 1.342 1.242 1.538 1.534 1.468 124.16 115.47 121.43 111.80 111.62 111.62 123.09 * * * 79 SER 79 1.294 1.234 1.530 1.528 1.432 122.90 115.81 121.18 111.29 109.42 109.87 122.93 +** * +** 80 ASN 80 1.312 1.230 1.499 1.538 1.453 122.71 116.48 120.47 108.74 110.38 110.90 123.04 * * * 81 LEU 81 1.305 1.240 1.502 1.500 1.381 122.66 115.29 120.98 107.81 108.75 110.81 123.71 +* * +* **** * **** 82 ALA 82 1.278 1.229 1.501 1.526 1.440 123.95 116.47 120.43 110.32 108.56 111.25 123.08 +*** * * +*** 83 GLY 83 1.310 1.228 1.515 - 1.449 120.85 116.12 120.96 - 111.79 - 122.91 * * 84 ALA 84 1.311 1.237 1.513 1.519 1.444 122.02 116.04 120.73 110.10 111.01 110.34 123.22 * * 85 VAL 85 1.309 1.230 1.509 1.544 1.443 121.79 115.85 120.95 109.41 108.67 112.22 123.19 * * 86 THR 86 1.283 1.232 1.522 1.543 1.421 121.99 116.28 120.95 110.39 109.38 110.06 122.72 *** +* *** 87 THR 87 1.290 1.227 1.527 1.541 1.421 121.49 116.81 120.54 110.18 108.40 109.73 122.64 +** +* * +** 88 MET 88 1.312 1.238 1.500 1.531 1.452 121.42 116.30 120.45 111.68 110.12 112.85 123.22 * * * * 89 HIS 89 1.309 1.235 1.508 1.535 1.446 121.39 114.44 121.88 110.96 112.48 111.95 123.68 * * 90 VAL 90 1.289 1.240 1.482 1.548 1.424 123.68 114.45 121.56 110.36 108.24 111.53 123.99 +** ** +* * * +** 91 ILE 91 1.270 1.242 1.499 1.532 1.401 122.42 114.37 121.42 110.70 108.62 109.35 124.19 **** * +** * **** 92 ILE 92 1.298 1.235 1.510 1.556 1.418 123.06 116.06 120.82 110.25 109.32 110.38 123.09 ** ** ** 93 GLN 93 1.296 1.231 1.499 1.528 1.416 122.03 115.49 120.68 112.16 107.87 110.51 123.78 ** * ** * * ** 94 ALA 94 1.291 1.242 1.523 1.520 1.444 122.53 117.11 120.68 110.67 111.71 110.39 122.20 +** +** 95 PRO 95 1.337 1.250 1.519 1.527 1.449 122.40 116.77 120.70 110.19 110.32 103.71 122.52 * * 96 VAL 96 1.307 1.232 1.518 1.549 1.433 120.53 114.80 121.73 110.85 109.76 112.96 123.22 +* * +* 97 THR 97 1.301 1.235 1.526 1.561 1.434 123.66 116.71 120.64 109.18 107.67 111.63 122.60 +* * * * +* 98 GLU 98 1.304 1.235 1.526 1.540 1.447 121.46 116.83 120.49 111.05 108.73 109.99 122.64 +* +* 99 LYS 99 1.324 1.227 1.531 1.546 1.440 121.92 116.33 120.20 110.83 112.70 111.30 123.45 100 GLU 100 1.335 1.231 1.513 1.532 1.466 122.57 115.01 120.79 112.25 112.99 113.75 124.19 * +* +* 101 LYS 101 1.333 - 1.526 1.536 1.459 123.93 - - 111.73 111.42 111.23 - * * ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_17 Page 9 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * ** ** **** * * +* +* ** * **** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_17 Page 10 ---------------------------------------- A N A L Y S I S O F M A I N C H A I N B O N D L E N G T H S A N D B O N D A N G L E S +------------------+ | BOND LENGTHS | +------------------+ ------------------------------------------------------------------------------------------------------------- (Small molecule data) Number of Min Max Mean Standard Bond X-PLOR labelling Mean St. dev values value value value deviation ------------------------------------------------------------------------------------------------------------- C-N C-NH1 (except Pro) 1.329 .014 94 1.270 1.347 1.312 .015 **** * * C-N (Pro) 1.341 .016 6 1.310 1.362 1.335 .017 +* * C-O C-O 1.231 .020 100 1.212 1.252 1.234 .008 * CA-C CH1E-C (except Gly) 1.525 .021 96 1.482 1.550 1.522 .014 ** * CH2G*-C (Gly) 1.516 .018 5 1.487 1.519 1.509 .012 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 8 1.513 1.531 1.521 .005 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 26 1.532 1.588 1.554 .013 +* CH1E-CH2E (the rest) 1.530 .020 62 1.500 1.571 1.532 .012 +* ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.381 1.480 1.444 .017 **** * NH1-CH2G* (Gly) 1.451 .016 5 1.406 1.457 1.442 .018 +** N-CH1E (Pro) 1.466 .015 6 1.432 1.477 1.456 .016 ** ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_17 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 89 114.37 118.57 116.25 .95 * CH2G*-C-NH1 (Gly) 116.4 2.1 5 116.02 118.74 117.14 1.04 * CH1E-C-N (Pro) 116.9 1.5 6 114.81 116.93 115.88 .91 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 94 121.14 124.19 122.96 .58 * O-C-N (Pro) 122.0 1.4 6 122.52 123.55 123.22 .40 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 119.03 124.35 122.20 1.18 * * C-NH1-CH2G* (Gly) 120.6 1.7 5 119.97 121.90 121.18 .70 C-N-CH1E (Pro) 122.6 5.0 6 121.38 123.16 122.45 .76 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 95 119.45 122.12 120.74 .60 CH2G*-C-O (Gly) 120.8 2.1 5 119.46 120.96 120.37 .54 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 8 110.10 111.62 110.74 .46 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 26 108.73 112.63 110.42 .96 +* CH2E-CH1E-C (the rest) 110.1 1.9 62 107.48 112.99 110.71 1.29 * +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 106.16 115.49 110.30 1.86 +* +* NH1-CH2G*-C (Gly) 112.5 2.9 5 109.38 114.03 111.95 1.49 * N-CH1E-C (Pro) 111.8 2.5 6 110.32 112.89 111.61 .75 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 8 110.11 111.25 110.73 .38 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 26 109.09 112.96 111.29 1.03 * N-CH1E-CH2E (Pro) 103.0 1.1 6 102.52 104.45 103.58 .71 * NH1-CH1E-CH2E (the rest) 110.5 1.7 56 107.07 114.50 110.71 1.72 ** ** ------------------------------------------------------------------------------------------------------------- The small molecule data used in the above analysis is from Engh & Huber (1991). The atom labelling follows that used in the X-PLOR dictionary, with some additional atoms (marked with an asterisk) as defined by Engh & Huber. Residue-by-residue listing for refined_17 Page 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] 76 86.4% 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] 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 5 Number of proline residues 6 ---- Total number of residues 101 Based on the analysis of 118 structures of resolution of at least 2.0 Angstroms and R-factor no greater than 20%, a good quality model would be expected to have over 90% in the most favoured regions [E,H,L]. S T E R E O C H E M I S T R Y O F M A I N - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. %-tage residues in A, B, L 88 86.4 83.8 10.0 .3 Inside b. Omega angle st dev 100 3.2 6.0 3.0 -.9 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 96 1.9 3.1 1.6 -.7 Inside e. H-bond energy st dev 53 .9 .8 .2 .3 Inside f. Overall G-factor 101 .0 -.4 .3 1.3 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 16 7.1 18.1 6.5 -1.7 BETTER b. Chi-1 trans st dev 25 5.8 19.0 5.3 -2.5 BETTER c. Chi-1 gauche plus st dev 41 7.9 17.5 4.9 -2.0 BETTER d. Chi-1 pooled st dev 82 8.1 18.2 4.8 -2.1 BETTER e. Chi-2 trans st dev 20 6.1 20.4 5.0 -2.9 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% 86.4 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 8.7 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .87 2 Residue-by-residue listing for refined_17 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.45 Chi1-chi2 distribution -.22 Chi1 only .16 Chi3 & chi4 .09 Omega .03 ------ -.14 ===== Main-chain covalent forces:- Main-chain bond lengths .00 Main-chain bond angles .42 ------ .24 ===== OVERALL AVERAGE .00 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.