Residue-by-residue listing for refined_1 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 - - - -65.6 179.1 - - - - - - 175.3 - 34.8 - 2 THR 2 B - 178.1 - - - - - - - - 183.3 - 31.7 - 3 GLU 3 e B - - -61.1 174.4 - - - - - - 183.7 -.8 35.2 - +* +* 4 VAL 4 E B - - -67.6 - - - - - - - 174.7 - 33.3 - 5 TYR 5 E B - - -59.5 - - - - - - - 173.4 -3.4 35.2 - * +* +* 6 ASP 6 E B - - -58.8 - - - - - - - 182.6 - 35.2 - 7 LEU 7 E B - - -68.4 - - - - - - - 175.1 -3.1 34.6 - * * 8 GLU 8 E B - 174.4 - 177.4 - - - - - - 181.3 -1.9 34.6 - 9 ILE 9 E B - - -54.5 - - - - - - - 178.8 -3.7 34.9 - ** ** 10 THR 10 E B 48.9 - - - - - - - - - 178.7 -3.1 34.8 - * * 11 THR 11 E B - - -43.2 - - - - - - - 178.9 - 36.0 - +* +* 12 ASN 12 e A - 182.0 - - - - - - - - 181.2 -1.1 34.7 - * * 13 ALA 13 S A - - - - - - - - - - 179.4 - 33.9 - 14 THR 14 B 58.1 - - - - - - - - - 181.2 - 33.5 - 15 ASP 15 S A - 180.4 - - - - - - - - 182.7 - 33.7 - 16 PHE 16 S B - - -55.5 - - - - - - - 177.5 - 34.3 - 17 PRO 17 - - - - - -68.0 - - - - - 180.4 - 39.1 - * * 18 MET 18 E B - - -61.9 180.7 - - - - - - 177.8 -2.1 35.1 - 19 GLU 19 E B 55.5 - - 173.6 - - - - - - 179.2 - 32.5 - Residue-by-residue listing for refined_1 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 ----------------------------------------------------------------------------------------------------------------------------------- 20 LYS 20 E B - 188.0 - 182.8 - - - - - - 181.0 -2.9 33.8 - * * 21 LYS 21 E B - 187.5 - 179.0 - - - - - - 179.4 - 35.2 - 22 TYR 22 E B - - -66.8 - - - - - - - 177.1 -3.0 34.8 - * * 23 PRO 23 E - - - - - -65.1 - - - - - 177.5 - 39.2 - +* +* 24 ALA 24 e A - - - - - - - - - - 180.5 -2.7 33.6 - 25 GLY 25 T - - - - - - - - - - - 179.2 -.5 - - ** ** 26 MET 26 t B - 181.8 - - - - - - - - 177.0 -1.6 36.5 - 27 SER 27 h B 55.8 - - - - - - - - - 177.9 - 34.2 - 28 LEU 28 H A - 197.6 - - - -62.2 -32.7 - - - 181.9 -1.0 35.5 - * * 29 ASN 29 H A - - -69.8 - - -69.5 -40.2 - - - 180.5 - 31.8 - 30 ASP 30 H A - 192.7 - - - -72.5 -28.3 - - - 180.7 - 34.8 - 31 LEU 31 H A - 198.9 - 174.8 - -73.8 -40.0 - - - 174.4 -1.6 35.6 - 32 LYS 32 H A - - -61.2 183.8 - -59.0 -46.2 - - - 181.8 -2.2 34.7 - 33 LYS 33 H A - 201.5 - - - -58.7 -33.4 - - - 175.8 -2.2 36.2 - * * 34 LYS 34 H A - - -75.9 - - -73.8 -43.3 - - - 177.5 -1.2 35.7 - * * 35 LEU 35 H A - - -66.8 184.1 - -67.3 -34.9 - - - 174.2 -2.7 33.8 - 36 GLU 36 H A - - -77.4 178.9 - -55.8 -34.0 - - - 180.8 -3.5 35.6 - +* +* 37 LEU 37 H A - 184.9 - - - -75.4 -31.9 - - - 182.3 -.7 34.8 - +* +* 38 VAL 38 H A - 180.9 - - - -87.6 -41.7 - - - 183.7 -1.0 34.8 - +* * +* 39 VAL 39 H A - 187.4 - - - -89.5 -23.7 - - - 179.9 -3.8 32.9 - ** * ** ** 40 GLY 40 h - - - - - - - - - - - 180.2 -1.4 - - 41 THR 41 B - - -45.5 - - - - - - - 178.8 - 35.4 - * * 42 THR 42 t B 54.9 - - - - - - - - - 185.3 - 34.7 - 43 VAL 43 T A - 183.4 - - - - - - - - 186.4 - 34.2 - * * 44 ASP 44 T A - 185.9 - - - - - - - - 181.9 - 34.3 - 45 SER 45 e A - - -54.9 - - - - - - - 181.9 - 35.6 - 46 MET 46 E B - 185.1 - 182.4 - - - - - - 177.6 -.8 35.1 - +* +* 47 ARG 47 E B - 177.9 - 172.9 - - - - - - 185.2 -2.9 33.0 - * * 48 ILE 48 E B - - -68.7 181.0 - - - - - - 174.4 - 32.9 - 49 GLN 49 E B - - -69.7 - - - - - - - 177.9 -3.3 34.6 - +* +* 50 LEU 50 E B - 179.5 - - - - - - - - 176.2 -2.9 35.2 - * * 51 PHE 51 E B - - -64.3 - - - - - - - 177.1 -2.9 34.6 - * * 52 ASP 52 e b - - -77.0 - - - - - - - 171.7 -3.0 36.6 - * * * 53 GLY 53 S - - - - - - - - - - - 189.3 - - - +* +* 54 ASP 54 S a - 178.4 - - - - - - - - 181.9 - 36.4 - 55 ASP 55 S ~b - 177.1 - - - - - - - - 187.1 - 36.1 - ** * ** Residue-by-residue listing for refined_1 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 ----------------------------------------------------------------------------------------------------------------------------------- 56 GLN 56 e B - - -59.6 169.1 - - - - - - 180.3 - 34.5 - 57 LEU 57 E B - 179.8 - - - - - - - - 173.1 - 35.9 - * * 58 LYS 58 E A - - -77.0 - - - - - - - 179.8 -3.4 34.2 - +* +* 59 GLY 59 E - - - - - - - - - - - 180.8 -1.3 - - 60 GLU 60 E B - 185.0 - 177.5 - - - - - - 181.1 - 35.0 - 61 LEU 61 e ~b - - -63.9 179.6 - - - - - - 178.9 -2.1 33.6 - ** ** 62 THR 62 l - 202.6 - - - - - - - - 178.4 - 28.2 - * +* +* 63 ASP 63 a - - -56.2 - - - - - - - 179.2 - 36.5 - 64 GLY 64 - - - - - - - - - - - 176.2 - - - 65 ALA 65 S A - - - - - - - - - - 176.8 - 33.7 - 66 LYS 66 S B - - -58.9 - - - - - - - 180.2 - 35.9 - 67 SER 67 h B 51.1 - - - - - - - - - 178.4 - 35.1 - 68 LEU 68 H A - - -63.7 181.8 - -63.7 -32.3 - - - 180.0 -1.4 33.5 - 69 LYS 69 H A - 180.0 - 184.9 - -69.7 -43.2 - - - 184.0 -2.2 35.0 - 70 ASP 70 H A - 189.1 - - - -74.3 -31.0 - - - 177.9 - 35.0 - 71 LEU 71 H A - - -69.3 177.3 - -74.4 -13.3 - - - 179.3 -2.4 33.6 - ** ** 72 GLY 72 h - - - - - - - - - - - 177.3 -.7 - - +* +* 73 VAL 73 t B - 182.3 - - - - - - - - 180.0 -3.1 35.5 - * * 74 ARG 74 t b - - -63.0 174.2 - - - - - - 178.1 - 34.9 - 75 ASP 75 T B 56.8 - - - - - - - - - 180.7 - 33.0 - 76 GLY 76 T - - - - - - - - - - - 179.7 -3.1 - - * * 77 TYR 77 e B - - -72.1 - - - - - - - 180.6 -1.3 34.0 - * * 78 ARG 78 E B 59.6 - - 180.0 - - - - - - 179.0 -1.3 32.0 - 79 ILE 79 E B - - -59.2 - - - - - - - 181.6 -3.3 36.9 - +* +* 80 HIS 80 E B - 177.4 - - - - - - - - 175.9 -3.7 33.9 - ** ** 81 ALA 81 E B - - - - - - - - - - 178.1 -3.3 34.8 - +* +* 82 VAL 82 E B 67.5 - - - - - - - - - 184.9 -2.8 33.5 - * * 83 ASP 83 E B - 186.9 - - - - - - - - 182.1 - 34.5 - 84 VAL 84 e A - 182.9 - - - - - - - - 183.5 -3.2 34.0 - +* +* 85 THR 85 T A 41.9 - - - - - - - - - 178.1 - 31.9 - * * 86 GLY 86 T - - - - - - - - - - - 179.8 - - - 87 GLY 87 T - - - - - - - - - - - 179.7 -1.2 - - * * 88 ASN 88 t B 53.1 - - - - - - - - - 183.7 -1.0 31.1 - * * 89 GLU 89 l - - -57.5 - - - - - - - 180.7 - 33.2 - 90 ASP 90 - - 177.7 - - - - - - - - - - 34.0 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * * +* ** ** +* ** +* ** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_1 Page 4 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 54.8 184.7 -63.5 178.6 -66.6 -70.5 -34.4 - - - 179.7 -2.3 34.5 Standard deviations: 6.5 7.3 8.2 4.1 2.0 9.5 8.3 - - - 3.2 1.0 1.6 Numbers of values: 11 31 33 22 2 16 16 0 0 0 89 48 81 0 KEY TO CODES: ------------ Regions of the Ramachandran plot Secondary structure (extended Kabsch/Sander) -------------------------------- -------------------------------------------- A - Core alpha B - residue in isolated beta-bridge a - Allowed alpha E - extended strand, participates in beta-ladder ~a - Generous alpha ** Generous G - 3-helix (3/10 helix) B - Core beta H - 4-helix (alpha-helix) b - Allowed beta I - 5-helix (pi-helix) ~b - Generous beta ** Generous S - bend L - Core left-handed alpha T - hydrogen-bonded turn l - Allowed left-handed alpha ~l - Generous left-handed alpha ** Generous e - extension of beta-strand p - Allowed epsilon g - extension of 3/10 helix ~p - Generous epsilon ** Generous h - extension of alpha-helix XX - Outside major areas **** Disallowed Residue-by-residue listing for refined_1 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 - 1.240 1.513 1.539 1.474 - 116.82 120.50 108.56 110.43 111.38 122.68 2 THR 2 1.317 1.244 1.521 1.572 1.433 120.59 115.21 121.82 111.94 108.76 113.55 122.93 * * * * * 3 GLU 3 1.296 1.219 1.472 1.513 1.425 122.53 116.41 120.05 110.66 107.98 109.73 123.53 ** +** +* * +** 4 VAL 4 1.281 1.234 1.518 1.559 1.449 121.45 114.43 121.57 109.26 113.10 112.20 123.97 *** *** 5 TYR 5 1.302 1.230 1.520 1.536 1.461 124.37 117.22 120.13 107.77 108.94 111.92 122.58 +* * * +* 6 ASP 6 1.310 1.228 1.501 1.521 1.459 121.02 116.75 120.22 107.55 107.23 112.48 123.02 * * * * * * 7 LEU 7 1.281 1.235 1.507 1.548 1.430 122.06 115.39 121.18 108.61 110.83 111.93 123.43 *** * *** 8 GLU 8 1.292 1.214 1.502 1.527 1.435 122.63 116.37 120.90 110.80 108.01 110.31 122.70 +** * * * +** 9 ILE 9 1.280 1.238 1.504 1.548 1.428 121.51 114.96 120.86 108.84 109.00 111.75 124.18 *** +* *** 10 THR 10 1.285 1.224 1.502 1.546 1.433 123.78 116.62 120.24 108.99 109.10 111.78 123.14 *** * * * *** 11 THR 11 1.288 1.226 1.506 1.554 1.420 122.63 116.13 120.58 108.26 105.22 111.81 123.29 +** ** ** +** Residue-by-residue listing for refined_1 Page 6 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 12 ASN 12 1.262 1.225 1.520 1.539 1.460 122.18 114.74 121.80 110.53 108.43 110.25 123.39 *4.8* *4.8* 13 ALA 13 1.323 1.225 1.530 1.523 1.441 122.64 117.28 120.44 110.55 111.77 110.14 122.28 14 THR 14 1.320 1.243 1.516 1.556 1.445 120.82 116.73 120.58 110.31 109.38 112.23 122.69 15 ASP 15 1.296 1.233 1.516 1.531 1.450 121.09 116.15 120.91 110.80 111.09 110.60 122.91 ** ** 16 PHE 16 1.314 1.235 1.536 1.529 1.445 121.28 117.53 120.56 110.23 111.26 110.11 121.89 * * 17 PRO 17 1.346 1.243 1.531 1.541 1.467 123.13 116.65 120.88 109.45 111.62 103.87 122.47 18 MET 18 1.312 1.222 1.498 1.540 1.456 121.80 117.32 119.89 108.36 108.93 111.77 122.78 * * * 19 GLU 19 1.296 1.233 1.512 1.536 1.433 120.39 116.30 121.09 111.38 110.01 112.16 122.58 ** * ** 20 LYS 20 1.293 1.227 1.503 1.527 1.420 120.99 116.28 120.72 110.23 109.41 111.74 123.01 +** * +* +** 21 LYS 21 1.289 1.246 1.524 1.528 1.415 121.80 115.82 120.70 111.68 108.53 108.40 123.40 +** ** * +** 22 TYR 22 1.308 1.231 1.514 1.544 1.448 123.09 118.11 120.01 108.67 109.53 111.79 121.87 +* +* 23 PRO 23 1.338 1.219 1.531 1.535 1.462 122.36 116.69 120.78 109.10 112.28 103.91 122.52 24 ALA 24 1.316 1.239 1.531 1.510 1.464 122.19 115.20 121.42 110.66 111.87 110.15 123.36 25 GLY 25 1.305 1.229 1.520 - 1.451 121.84 116.04 120.75 - 112.32 - 123.21 +* +* 26 MET 26 1.319 1.241 1.522 1.523 1.464 123.12 116.32 120.50 109.09 109.97 108.28 123.18 * * 27 SER 27 1.305 1.244 1.487 1.529 1.436 121.30 115.42 121.00 110.08 108.92 111.43 123.57 +* +* * +* 28 LEU 28 1.301 1.210 1.538 1.539 1.435 121.94 115.96 120.81 112.04 108.10 107.70 123.08 +* * * * * +* +* 29 ASN 29 1.332 1.232 1.508 1.538 1.489 121.87 117.33 120.26 110.21 113.01 112.94 122.40 +* * +* 30 ASP 30 1.320 1.233 1.513 1.518 1.465 120.19 114.33 121.71 109.29 109.08 110.76 123.92 31 LEU 31 1.316 1.222 1.529 1.552 1.452 123.68 116.42 120.50 112.33 107.28 107.51 123.07 * * * * +* +* 32 LYS 32 1.337 1.172 1.491 1.535 1.467 121.60 116.68 119.83 107.55 109.44 112.95 123.46 +** +* * * +** 33 LYS 33 1.319 1.246 1.542 1.528 1.466 123.41 115.56 121.40 109.95 110.07 107.73 123.04 +* +* 34 LYS 34 1.314 1.229 1.535 1.521 1.411 123.98 116.13 120.98 112.18 110.19 106.66 122.85 * ** * * ** ** 35 LEU 35 1.315 1.215 1.525 1.513 1.437 122.86 116.18 120.60 111.24 111.09 109.86 123.21 * * 36 GLU 36 1.314 1.220 1.517 1.528 1.440 124.63 115.73 121.12 110.03 110.52 108.78 123.12 * +* * +* 37 LEU 37 1.311 1.234 1.537 1.535 1.443 122.12 115.96 121.26 110.50 110.34 109.49 122.77 * * 38 VAL 38 1.313 1.232 1.539 1.559 1.455 121.88 116.48 121.04 109.34 111.51 110.41 122.45 * * 39 VAL 39 1.314 1.227 1.530 1.568 1.455 121.80 117.08 120.42 111.04 111.46 111.56 122.49 * * * 40 GLY 40 1.329 1.226 1.516 - 1.457 120.28 116.09 121.11 - 112.18 - 122.81 41 THR 41 1.309 1.236 1.561 1.539 1.457 121.74 117.04 120.32 110.71 109.82 108.40 122.62 * +* +* +* 42 THR 42 1.316 1.224 1.533 1.530 1.445 122.98 117.45 119.73 109.91 109.55 110.36 122.80 43 VAL 43 1.324 1.236 1.536 1.562 1.474 122.17 116.91 120.38 108.19 113.13 111.78 122.69 Residue-by-residue listing for refined_1 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 ----------------------------------------------------------------------------------------------------------------------------------- 44 ASP 44 1.314 1.232 1.508 1.526 1.471 121.35 115.74 121.27 109.96 111.18 110.39 122.98 * * 45 SER 45 1.310 1.235 1.526 1.498 1.413 122.39 116.10 120.96 110.70 111.78 107.56 122.94 * +* ** +* ** 46 MET 46 1.298 1.236 1.514 1.517 1.441 121.41 116.11 120.81 109.31 110.64 110.07 123.08 ** ** 47 ARG 47 1.301 1.222 1.514 1.531 1.439 121.89 117.12 120.07 112.39 108.49 110.83 122.77 ** * ** 48 ILE 48 1.312 1.228 1.528 1.562 1.446 121.10 114.74 121.33 110.76 113.72 110.97 123.93 * * 49 GLN 49 1.313 1.225 1.518 1.545 1.434 124.52 117.07 120.43 108.34 108.40 112.70 122.50 * * +* * +* 50 LEU 50 1.289 1.227 1.507 1.521 1.450 121.55 116.68 120.43 108.28 110.06 111.14 122.89 +** +** 51 PHE 51 1.296 1.235 1.510 1.538 1.439 121.82 116.35 120.25 109.05 108.76 111.89 123.39 ** ** 52 ASP 52 1.314 1.237 1.505 1.532 1.450 122.66 114.65 121.96 106.25 111.56 110.87 123.36 * ** ** 53 GLY 53 1.301 1.230 1.492 - 1.431 121.70 114.14 121.64 - 106.48 - 124.21 +* * * * ** ** 54 ASP 54 1.309 1.229 1.514 1.548 1.443 123.94 115.25 120.56 109.76 109.43 108.44 124.16 * * * * 55 ASP 55 1.342 1.233 1.514 1.543 1.468 124.32 113.50 121.65 108.02 108.71 110.58 124.81 * * * * * 56 GLN 56 1.319 1.240 1.524 1.500 1.462 125.48 113.47 122.13 109.86 115.25 108.61 124.40 +* ** * * * ** 57 LEU 57 1.314 1.243 1.531 1.549 1.455 125.35 116.40 120.62 109.34 111.36 108.95 122.98 * ** ** 58 LYS 58 1.315 1.233 1.510 1.534 1.451 121.80 115.69 121.11 109.65 109.25 111.68 123.16 * * 59 GLY 59 1.304 1.246 1.499 - 1.426 120.87 116.05 120.38 - 111.22 - 123.57 +* +* +* 60 GLU 60 1.305 1.241 1.524 1.536 1.420 122.61 116.13 120.69 111.66 108.40 108.77 123.16 +* ** * ** 61 LEU 61 1.310 1.209 1.512 1.546 1.446 122.51 115.31 119.80 110.98 110.08 111.09 124.88 * * * * 62 THR 62 1.329 1.229 1.545 1.605 1.482 127.58 115.19 121.39 113.47 111.40 115.45 123.38 ** * *** +* ** *** 63 ASP 63 1.337 1.223 1.534 1.538 1.473 123.95 115.13 121.67 106.86 110.96 110.32 123.17 * +* +* 64 GLY 64 1.338 1.217 1.508 - 1.464 123.21 117.67 119.85 - 114.87 - 122.47 +* +* 65 ALA 65 1.317 1.232 1.524 1.509 1.462 121.23 114.36 122.04 110.89 109.65 110.48 123.60 66 LYS 66 1.306 1.250 1.518 1.561 1.431 124.40 117.89 119.26 108.33 105.29 111.85 122.85 +* +* * +* ** ** 67 SER 67 1.303 1.236 1.493 1.518 1.421 121.17 116.12 120.54 110.21 109.80 109.73 123.33 +* +* +* +* 68 LEU 68 1.299 1.230 1.516 1.528 1.450 121.41 115.47 121.12 110.66 110.27 111.24 123.33 ** ** 69 LYS 69 1.312 1.229 1.519 1.533 1.445 121.85 115.44 121.34 109.26 109.74 110.68 123.19 * * 70 ASP 70 1.317 1.225 1.512 1.503 1.454 121.93 115.45 121.39 110.03 110.76 109.18 123.15 * * 71 LEU 71 1.313 1.228 1.521 1.535 1.467 122.15 116.92 120.33 109.51 112.34 111.51 122.74 * * Residue-by-residue listing for refined_1 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 ----------------------------------------------------------------------------------------------------------------------------------- 72 GLY 72 1.313 1.234 1.510 - 1.446 120.38 115.72 121.07 - 112.08 - 123.20 * * 73 VAL 73 1.308 1.225 1.514 1.561 1.440 122.41 117.19 120.13 108.89 106.87 111.45 122.66 * +* +* 74 ARG 74 1.301 1.231 1.502 1.532 1.448 121.96 116.52 120.27 109.40 108.85 110.99 123.21 +* * +* 75 ASP 75 1.306 1.240 1.488 1.521 1.439 121.35 114.50 121.40 110.32 110.52 112.27 124.06 +* +* * * +* 76 GLY 76 1.279 1.234 1.511 - 1.446 121.79 116.00 120.69 - 112.31 - 123.31 +*** +*** 77 TYR 77 1.319 1.240 1.500 1.536 1.446 122.40 115.98 121.01 109.96 110.15 111.42 123.02 * * 78 ARG 78 1.292 1.242 1.506 1.544 1.422 120.46 114.94 121.39 111.81 110.58 112.36 123.67 +** +* * +** 79 ILE 79 1.288 1.237 1.502 1.556 1.422 123.20 116.60 120.47 107.09 105.81 111.45 122.91 +** * +* +* +** 80 HIS 80 1.271 1.209 1.506 1.528 1.413 121.09 116.00 120.88 111.03 110.91 110.34 123.12 **** * ** **** 81 ALA 81 1.284 1.241 1.514 1.512 1.423 121.99 116.48 120.82 110.48 108.96 109.92 122.68 *** +* *** 82 VAL 82 1.289 1.247 1.519 1.556 1.414 121.83 116.32 120.60 111.59 107.93 111.57 123.07 +** ** * * +** 83 ASP 83 1.293 1.235 1.513 1.519 1.446 121.35 115.95 121.11 110.68 110.02 109.70 122.93 +** +** 84 VAL 84 1.301 1.233 1.536 1.557 1.453 122.05 116.41 120.92 110.16 111.08 111.00 122.62 +* +* 85 THR 85 1.321 1.226 1.532 1.531 1.454 122.07 117.02 120.49 111.18 114.22 111.29 122.49 * * 86 GLY 86 1.312 1.226 1.512 - 1.441 120.11 116.49 120.49 - 112.35 - 123.02 * * 87 GLY 87 1.327 1.236 1.516 - 1.453 121.28 116.28 121.11 - 112.33 - 122.61 88 ASN 88 1.310 1.230 1.501 1.541 1.446 121.38 115.33 120.50 112.36 110.88 112.81 124.12 * * * * * 89 GLU 89 1.338 1.242 1.533 1.529 1.481 124.91 115.18 121.74 110.37 110.37 111.62 123.07 * +* +* 90 ASP 90 1.304 - 1.497 1.530 1.433 123.34 - - 110.77 108.83 111.11 - +* * * +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *4.8* +** +** ** ** *** * ** ** ** * *4.8* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_1 Page 9 ---------------------------------------- A N A L Y S I S O F M A I N C H A I N B O N D L E N G T H S A N D B O N D A N G L E S +------------------+ | BOND LENGTHS | +------------------+ ------------------------------------------------------------------------------------------------------------- (Small molecule data) Number of Min Max Mean Standard Bond X-PLOR labelling Mean St. dev values value value value deviation ------------------------------------------------------------------------------------------------------------- C-N C-NH1 (except Pro) 1.329 .014 87 1.262 1.342 1.308 .015 *4.8* +* C-N (Pro) 1.341 .016 2 1.338 1.346 1.342 .004 C-O C-O 1.231 .020 89 1.172 1.250 1.231 .011 +** CA-C CH1E-C (except Gly) 1.525 .021 81 1.472 1.561 1.517 .015 +** +* CH2G*-C (Gly) 1.516 .018 9 1.492 1.520 1.509 .008 * CA-CB CH1E-CH3E (Ala) 1.521 .033 4 1.509 1.523 1.513 .006 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.530 1.605 1.557 .016 ** CH1E-CH2E (the rest) 1.530 .020 59 1.498 1.561 1.531 .012 +* +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 79 1.411 1.489 1.446 .018 ** +* NH1-CH2G* (Gly) 1.451 .016 9 1.426 1.464 1.446 .011 +* N-CH1E (Pro) 1.466 .015 2 1.462 1.467 1.464 .003 ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_1 Page 10 ---------------------------------------- +-----------------+ | BOND ANGLES | +-----------------+ ------------------------------------------------------------------------------------------------------------- (Small molecule data) Number of Min Max Mean Standard Angle X-PLOR labelling Mean St. dev values value value value deviation ------------------------------------------------------------------------------------------------------------- CA-C-N CH1E-C-NH1 (except Gly,Pro)116.2 2.0 78 113.47 118.11 116.04 .95 * CH2G*-C-NH1 (Gly) 116.4 2.1 9 114.14 117.67 116.05 .86 * CH1E-C-N (Pro) 116.9 1.5 2 116.65 116.69 116.67 .02 O-C-N O-C-NH1 (except Pro) 123.0 1.6 87 121.87 124.88 123.13 .55 * O-C-N (Pro) 122.0 1.4 2 122.47 122.52 122.49 .03 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 78 120.19 127.58 122.36 1.31 *** C-NH1-CH2G* (Gly) 120.6 1.7 9 120.11 123.21 121.27 .93 +* C-N-CH1E (Pro) 122.6 5.0 2 122.36 123.13 122.75 .38 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 80 119.26 122.13 120.81 .58 CH2G*-C-O (Gly) 120.8 2.1 9 119.85 121.64 120.79 .49 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 4 110.48 110.89 110.65 .16 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 107.09 113.47 110.00 1.52 +* CH2E-CH1E-C (the rest) 110.1 1.9 59 106.25 112.39 109.90 1.37 ** * N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 79 105.22 115.25 109.94 1.81 ** * NH1-CH2G*-C (Gly) 112.5 2.9 9 106.48 114.87 111.79 2.09 ** N-CH1E-C (Pro) 111.8 2.5 2 111.62 112.28 111.95 .33 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 4 109.92 110.48 110.17 .20 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.40 115.45 111.61 1.37 +* ** N-CH1E-CH2E (Pro) 103.0 1.1 2 103.87 103.91 103.89 .02 NH1-CH1E-CH2E (the rest) 110.5 1.7 57 106.66 112.95 110.51 1.54 ** * ------------------------------------------------------------------------------------------------------------- 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_1 Page 11 ---------------------------------------- R A M A C H A N D R A N P L O T S T A T I S T I C S Residues in most favoured regions [A,B,L] 69 89.6% Residues in additional allowed regions [a,b,l,p] 6 7.8% Residues in generously allowed regions [~a,~b,~l,~p] 2 2.6% Residues in disallowed regions [XX] 0 .0% ---- ------ Number of non-glycine and non-proline residues 77 100.0% Number of end-residues (excl. Gly and Pro) 2 Number of glycine residues 9 Number of proline residues 2 ---- Total number of residues 90 Based on the analysis of 118 structures of resolution of at least 2.0 Angstroms and R-factor no greater than 20%, a good quality model would be expected to have over 90% in the most favoured regions [E,H,L]. S T E R E O C H E M I S T R Y O F M A I N - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. %-tage residues in A, B, L 77 89.6 83.8 10.0 .6 Inside b. Omega angle st dev 89 3.2 6.0 3.0 -.9 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 81 1.6 3.1 1.6 -1.0 Inside e. H-bond energy st dev 48 1.0 .8 .2 .9 Inside f. Overall G-factor 90 .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 11 6.5 18.1 6.5 -1.8 BETTER b. Chi-1 trans st dev 31 7.3 19.0 5.3 -2.2 BETTER c. Chi-1 gauche plus st dev 33 8.2 17.5 4.9 -1.9 BETTER d. Chi-1 pooled st dev 75 8.7 18.2 4.8 -2.0 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% 89.6 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 8.8 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 1.02 3 Residue-by-residue listing for refined_1 Page 12 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.30 Chi1-chi2 distribution -.17 Chi1 only -.12 Chi3 & chi4 .28 Omega .12 ------ -.06 ===== Main-chain covalent forces:- Main-chain bond lengths -.15 Main-chain bond angles .41 ------ .18 ===== OVERALL AVERAGE .01 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.