Residue-by-residue listing for refined_13 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 - - - -49.0 - - - - - - - 182.0 - 35.4 - * * 2 ALA 2 b - - - - - - - - - - 174.6 -1.0 34.0 - * * 3 GLU 3 B - - -60.1 178.2 - - - - - - 184.5 - 33.4 - 4 VAL 4 B - 184.5 - - - - - - - - 177.3 - 36.5 - 5 HIS 5 S b 63.1 - - - - - - - - - 182.0 - 29.0 - * * 6 ASN 6 S ~a - 178.1 - - - - - - - - 174.7 -1.3 34.4 - ** ** 7 GLN 7 S B - - -63.8 177.9 - - - - - - 183.0 - 34.4 - 8 LEU 8 E B - - -68.0 - - - - - - - 187.5 -2.0 33.7 - * * 9 GLU 9 E B - - -57.6 - - - - - - - 175.2 - 33.1 - 10 ILE 10 E B - - -59.8 177.2 - - - - - - 172.0 -2.7 35.5 - * * 11 LYS 11 E B 62.3 - - 158.7 - - - - - - 181.8 -2.5 31.9 - * * 12 PHE 12 E B - - -54.5 - - - - - - - 179.3 - 35.4 - 13 ARG 13 E B - 190.8 - 173.5 - - - - - - 182.0 -3.4 31.6 - +* +* 14 LEU 14 E B - - -66.8 - - - - - - - 178.1 -2.7 35.0 - 15 THR 15 e A - 182.1 - - - - - - - - 179.7 -1.9 34.7 - 16 ASP 16 T A - - -65.6 - - - - - - - 176.1 - 34.6 - 17 GLY 17 t - - - - - - - - - - - 180.6 -2.3 - - 18 SER 18 B - - -54.0 - - - - - - - 181.1 - 35.6 - 19 ASP 19 B B 71.6 - - - - - - - - - 176.2 - 34.5 - 20 ILE 20 B - - -60.6 179.1 - - - - - - 180.9 -2.5 35.6 - Residue-by-residue listing for refined_13 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 ----------------------------------------------------------------------------------------------------------------------------------- 21 GLY 21 - - - - - - - - - - - 183.0 - - - 22 PRO 22 - - - - - -65.9 - - - - - 180.4 - 37.5 - * * 23 LYS 23 E B - 188.3 - 183.4 - - - - - - 182.3 -2.5 36.0 - 24 ALA 24 E B - - - - - - - - - - 179.5 - 33.0 - 25 PHE 25 E B - - -55.6 - - - - - - - 172.3 -3.5 36.7 - * +* +* 26 PRO 26 t - - - - - -67.8 - - - - - 179.4 - 39.5 - +* +* 27 ASP 27 T A - - -66.8 - - - - - - - 181.9 - 33.9 - 28 ALA 28 T A - - - - - - - - - - 179.5 - 34.7 - 29 THR 29 t B - - -60.3 - - - - - - - 181.3 -1.3 34.5 - * * 30 THR 30 h B 55.0 - - - - - - - - - 180.6 - 32.6 - 31 VAL 31 H A - 180.0 - - - -60.5 -30.1 - - - 176.2 -3.2 33.3 - +* +* 32 SER 32 H A 53.3 - - - - -58.2 -44.8 - - - 179.4 -1.4 34.2 - 33 ALA 33 H A - - - - - -77.6 -22.2 - - - 174.5 -.6 33.0 - * +* +* +* 34 LEU 34 H A - 169.8 - - - -67.8 -44.7 - - - 180.4 -1.5 36.3 - 35 LYS 35 H A - - -62.1 178.1 - -72.1 -32.7 - - - 177.6 -2.8 33.4 - * * 36 GLU 36 H A 78.1 - - - - -64.2 -35.6 - - - 175.7 -1.7 32.3 - 37 THR 37 H A - - -58.9 - - -66.7 -37.8 - - - 177.9 -1.3 33.7 - 38 VAL 38 H A - 181.0 - - - -59.2 -39.6 - - - 179.1 -1.3 33.6 - 39 ILE 39 H A - - -50.7 180.1 - -57.8 -42.4 - - - 180.8 -1.8 34.9 - * * 40 SER 40 H A 56.1 - - - - -75.1 -24.3 - - - 181.3 -1.2 32.1 - * * * 41 GLU 41 H A - - -65.3 - - -91.3 -15.7 - - - 183.8 -1.6 35.5 - ** ** ** 42 TRP 42 h B - 205.4 - - - - - - - - 179.9 -1.6 35.5 - * * 43 PRO 43 t - - - - - -45.8 - - - - - 182.1 - 38.7 - +* * +* 44 ARG 44 T A - - -60.5 181.7 - - - - - - 182.3 - 35.1 - 45 GLU 45 T A - 182.1 - 187.0 - - - - - - 183.9 - 35.7 - 46 LYS 46 t b - - -81.6 - - - - - - - 172.6 -1.3 31.9 - * * * 47 GLU 47 T B - - -59.7 184.6 - - - - - - 187.0 -1.7 32.5 - * * 48 ASN 48 T l - - -66.8 - - - - - - - 177.2 - 31.1 - 49 GLY 49 t - - - - - - - - - - - 180.4 -.9 - - * * 50 PRO 50 S - - - - - -69.2 - - - - - 179.6 - 39.8 - +* +* 51 LYS 51 A - - -68.4 175.8 - - - - - - 188.7 -2.8 34.7 - +* +* 52 THR 52 t B 57.5 - - - - - - - - - 182.8 - 32.4 - 53 VAL 53 T A 58.4 - - - - - - - - - 181.1 - 34.0 - 54 LYS 54 T A - - -62.6 176.6 - - - - - - 191.5 - 36.0 - +* +* 55 GLU 55 e A - - -48.8 - - - - - - - 181.7 -1.2 35.3 - * * * 56 VAL 56 E B - 184.2 - - - - - - - - 175.5 -1.2 34.9 - * * Residue-by-residue listing for refined_13 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 ----------------------------------------------------------------------------------------------------------------------------------- 57 LYS 57 E B - - -62.1 180.7 - - - - - - 179.1 -1.2 34.9 - * * 58 LEU 58 E B - - -66.1 - - - - - - - 176.4 -.6 34.3 - +* +* 59 ILE 59 E B - - -72.0 - - - - - - - 177.6 -2.4 33.5 - 60 SER 60 E B - 186.2 - - - - - - - - 179.6 -3.1 34.1 - * * 61 ALA 61 T l - - - - - - - - - - 180.3 - 32.1 - 62 GLY 62 T - - - - - - - - - - - 182.7 - - - 63 LYS 63 E B - 183.6 - 178.1 - - - - - - 179.5 -1.7 34.7 - 64 VAL 64 E B 60.9 - - - - - - - - - 179.7 - 32.7 - 65 LEU 65 e B 44.5 - - 165.5 - - - - - - 182.4 -2.4 29.3 - * * * 66 GLU 66 t B - 182.2 - 181.5 - - - - - - 180.1 -.6 35.6 - +* +* 67 ASN 67 T A - - -64.6 - - - - - - - 184.0 - 36.2 - 68 SER 68 T A - - -53.0 - - - - - - - 180.9 - 34.4 - 69 LYS 69 t B - - -64.1 183.9 - - - - - - 182.0 -2.3 32.6 - 70 THR 70 h B - - -40.8 - - - - - - - 180.0 - 35.5 - +* +* 71 VAL 71 H A - 177.0 - - - -71.3 -34.1 - - - 178.9 -2.7 33.2 - 72 LYS 72 H A - 189.7 - 177.9 - -58.1 -33.5 - - - 178.7 -2.4 35.3 - 73 ASP 73 H A - - -76.2 - - -54.9 -38.3 - - - 181.4 - 34.7 - 74 TYR 74 H A - - -73.9 - - -94.1 -14.0 - - - 171.3 -1.2 29.5 - ** ** +* * * ** 75 ARG 75 h B - - -97.9 - - - - - - - 178.3 -1.1 34.4 - ** * ** 76 SER 76 B - 186.6 - - - - - - - - 179.5 - 34.8 - 77 PRO 77 - - - - - -53.9 - - - - - 181.9 - 38.8 - * * * 78 VAL 78 S b - 184.6 - - - - - - - - 177.8 - 31.8 - 79 SER 79 S a - 185.9 - - - - - - - - 182.1 -2.5 35.1 - 80 ASN 80 S B - 186.0 - - - - - - - - 180.3 - 36.1 - 81 LEU 81 B - - -49.9 177.7 - - - - - - 181.7 - 36.8 - * * 82 ALA 82 S b - - - - - - - - - - 180.7 - 31.7 - 83 GLY 83 - - - - - - - - - - - 181.8 -2.0 - - 84 ALA 84 B - - - - - - - - - - 178.2 - 34.2 - 85 VAL 85 B - 179.8 - - - - - - - - 184.6 -.7 34.2 - +* +* 86 THR 86 E B - - -52.5 - - - - - - - 173.6 -2.5 35.8 - * * 87 THR 87 E B - - -59.8 - - - - - - - 179.2 - 34.7 - 88 MET 88 E B - - -65.0 181.9 - - - - - - 182.6 -3.0 32.1 - * * 89 HIS 89 E B - - -60.2 - - - - - - - 182.8 -3.1 33.6 - * * 90 VAL 90 E B - 182.0 - - - - - - - - 177.9 -2.7 33.6 - 91 ILE 91 E B - - -65.4 - - - - - - - 188.1 -2.0 34.7 - * * 92 ILE 92 E B - - -60.0 - - - - - - - 173.7 -.5 34.8 - * ** ** 93 GLN 93 e B - 183.0 - 175.6 - - - - - - 182.7 -.8 34.4 - +* +* 94 ALA 94 B - - - - - - - - - - 179.4 -.6 33.6 - +* +* Residue-by-residue listing for refined_13 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 ----------------------------------------------------------------------------------------------------------------------------------- 95 PRO 95 - - - - - -48.9 - - - - - 178.0 - 40.0 - * +* +* 96 VAL 96 S A - 184.9 - - - - - - - - 177.7 - 35.4 - 97 THR 97 b - 180.8 - - - - - - - - 177.9 - 32.8 - 98 GLU 98 b - 180.7 - 178.2 - - - - - - 184.5 - 33.0 - 99 LYS 99 b - 194.8 - - - - - - - - 187.5 -1.3 35.2 - * * 100 GLU 100 A - - -55.2 - - - - - - - 183.8 - 33.2 - 101 LYS 101 - - - -55.7 181.7 - - - - - - - - 34.8 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * * ** * +* ** ** +* ** +* ** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 60.1 184.2 -61.9 178.2 -58.6 -68.6 -32.6 - - - 180.1 -1.8 34.4 Standard deviations: 9.0 6.4 9.5 5.8 10.3 12.0 9.7 - - - 3.6 .8 2.0 Numbers of values: 11 27 44 25 6 15 15 0 0 0 100 55 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_13 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 - 1.232 1.509 1.535 1.454 - 117.46 119.77 109.68 107.76 110.20 122.77 * * 2 ALA 2 1.320 1.229 1.513 1.523 1.446 120.82 115.73 120.83 110.01 112.00 110.62 123.42 3 GLU 3 1.306 1.227 1.518 1.530 1.423 123.42 116.02 120.96 111.05 107.75 111.90 122.91 +* +* * +* 4 VAL 4 1.308 1.235 1.517 1.567 1.453 122.19 117.65 119.97 108.02 108.68 110.29 122.38 +* +* 5 HIS 5 1.311 1.227 1.522 1.571 1.447 119.74 114.30 122.03 113.37 110.14 115.09 123.55 * ** * +* +** +** 6 ASN 6 1.315 1.235 1.500 1.538 1.462 123.70 114.77 121.70 110.12 108.64 111.07 123.53 * * * 7 GLN 7 1.302 1.225 1.509 1.519 1.420 122.41 117.38 119.58 111.34 107.26 110.32 123.03 +* ** * ** 8 LEU 8 1.293 1.224 1.513 1.529 1.449 121.40 117.38 120.32 110.30 110.22 111.27 122.21 +** +** 9 GLU 9 1.303 1.233 1.514 1.542 1.436 120.62 114.56 121.99 108.33 112.81 113.41 123.35 +* * +* +* 10 ILE 10 1.302 1.236 1.505 1.569 1.436 123.41 116.48 120.23 107.94 107.93 112.23 123.23 +* * * * +* 11 LYS 11 1.299 1.245 1.503 1.541 1.432 120.83 116.48 120.57 109.96 108.32 115.13 122.95 ** * * * +** +** Residue-by-residue listing for refined_13 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 PHE 12 1.286 1.224 1.503 1.528 1.433 121.21 117.55 120.03 109.89 109.01 109.84 122.40 *** * * *** 13 ARG 13 1.308 1.237 1.505 1.537 1.434 119.60 114.97 121.24 111.76 110.51 112.94 123.79 +* * * * +* 14 LEU 14 1.304 1.231 1.510 1.557 1.441 123.57 116.03 120.50 109.09 110.20 111.13 123.46 +* * * +* 15 THR 15 1.320 1.230 1.531 1.542 1.467 123.68 115.00 121.46 109.67 111.16 110.12 123.50 * * 16 ASP 16 1.301 1.221 1.524 1.538 1.457 123.35 116.35 120.71 109.63 110.96 110.45 122.94 +* +* 17 GLY 17 1.322 1.222 1.502 - 1.442 121.10 116.74 120.15 - 113.22 - 123.09 18 SER 18 1.307 1.235 1.522 1.525 1.450 122.06 117.83 119.71 110.12 109.21 108.88 122.46 +* +* 19 ASP 19 1.315 1.236 1.504 1.539 1.432 120.61 114.44 121.51 109.07 110.92 111.49 124.04 * * * 20 ILE 20 1.293 1.241 1.513 1.569 1.429 123.99 116.69 119.42 109.67 106.78 110.72 123.85 +** * +* * +* +** 21 GLY 21 1.329 1.239 1.514 - 1.443 121.92 117.99 120.00 - 112.09 - 122.01 22 PRO 22 1.339 1.246 1.513 1.523 1.446 122.13 114.77 121.55 110.87 112.46 104.64 123.67 * * * * * 23 LYS 23 1.285 1.229 1.513 1.543 1.433 123.16 118.30 119.33 111.02 105.61 108.73 122.36 *** * * +* * *** 24 ALA 24 1.299 1.235 1.525 1.513 1.444 120.28 116.05 120.64 111.65 111.23 110.48 123.28 ** ** 25 PHE 25 1.319 1.245 1.523 1.536 1.449 122.99 117.90 120.38 106.57 109.36 110.95 121.69 +* +* 26 PRO 26 1.320 1.236 1.535 1.532 1.457 122.10 116.82 120.67 109.16 110.67 103.77 122.51 * * 27 ASP 27 1.315 1.227 1.507 1.525 1.468 121.62 115.80 121.01 109.11 111.05 111.87 123.16 28 ALA 28 1.313 1.240 1.526 1.509 1.447 122.40 116.62 120.66 109.97 111.70 109.56 122.71 * * 29 THR 29 1.309 1.231 1.525 1.541 1.433 121.79 117.25 120.33 111.23 108.98 109.84 122.38 * * * 30 THR 30 1.308 1.237 1.526 1.538 1.431 120.44 116.47 120.58 111.25 111.57 111.64 122.95 +* * +* 31 VAL 31 1.327 1.220 1.528 1.550 1.461 122.50 116.61 120.72 110.55 110.71 111.57 122.65 32 SER 32 1.318 1.233 1.546 1.529 1.443 121.60 115.70 121.02 111.59 110.46 109.10 123.21 33 ALA 33 1.321 1.218 1.540 1.519 1.448 122.86 116.84 120.82 111.64 110.90 110.48 122.34 34 LEU 34 1.320 1.228 1.521 1.532 1.427 122.57 114.64 121.79 111.11 108.10 107.49 123.51 +* * +* +* 35 LYS 35 1.310 1.220 1.516 1.517 1.435 123.17 116.81 120.22 111.73 111.91 109.69 122.96 * * * 36 GLU 36 1.328 1.234 1.524 1.551 1.457 121.19 114.54 122.06 113.08 109.42 111.02 123.39 * +* +* 37 THR 37 1.308 1.237 1.532 1.539 1.437 122.64 116.60 120.56 110.48 110.64 111.14 122.82 +* * +* 38 VAL 38 1.326 1.221 1.524 1.555 1.457 121.61 115.88 120.47 109.74 109.53 112.43 123.56 39 ILE 39 1.337 1.230 1.539 1.567 1.464 122.66 116.13 121.15 108.44 109.90 111.72 122.70 40 SER 40 1.328 1.229 1.550 1.548 1.455 121.67 117.19 120.49 111.90 113.02 110.84 122.31 * * 41 GLU 41 1.329 1.244 1.526 1.519 1.440 122.05 116.09 120.70 109.43 111.64 109.06 123.21 42 TRP 42 1.312 1.244 1.530 1.533 1.442 122.38 117.70 119.66 110.64 108.84 108.80 122.59 * * 43 PRO 43 1.352 1.239 1.539 1.524 1.473 123.72 115.52 121.08 110.21 113.64 103.08 123.39 Residue-by-residue listing for refined_13 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 ARG 44 1.335 1.233 1.521 1.533 1.476 123.56 115.75 120.97 108.23 111.54 110.82 123.28 * * 45 GLU 45 1.313 1.232 1.533 1.525 1.451 122.55 116.60 121.00 109.28 111.06 109.15 122.37 * * 46 LYS 46 1.314 1.231 1.504 1.532 1.413 121.40 116.04 121.13 111.39 113.23 111.84 122.74 * ** ** 47 GLU 47 1.311 1.234 1.502 1.522 1.412 120.45 116.34 119.83 111.86 107.50 112.71 123.83 * * ** * * ** 48 ASN 48 1.311 1.235 1.513 1.546 1.481 123.46 115.59 120.98 110.95 111.43 113.86 123.39 * * +* +* 49 GLY 49 1.315 1.236 1.511 - 1.417 121.56 118.01 119.73 - 110.09 - 122.26 ** ** 50 PRO 50 1.327 1.215 1.543 1.534 1.492 124.09 117.09 120.48 109.09 113.79 102.52 122.42 +* +* 51 LYS 51 1.306 1.211 1.506 1.528 1.455 121.39 116.50 120.66 108.33 111.72 111.42 122.84 +* +* 52 THR 52 1.309 1.236 1.530 1.536 1.436 120.89 114.28 122.02 110.32 113.99 111.72 123.66 * * * 53 VAL 53 1.326 1.230 1.539 1.575 1.465 124.91 116.03 121.18 110.85 111.81 110.17 122.78 * +* +* 54 LYS 54 1.306 1.230 1.519 1.525 1.442 122.09 116.02 120.75 108.07 111.53 109.91 123.19 +* * +* 55 GLU 55 1.316 1.235 1.531 1.525 1.457 121.12 116.81 120.94 110.02 112.58 108.38 122.25 * * 56 VAL 56 1.306 1.240 1.524 1.550 1.452 120.57 116.35 120.62 107.86 110.55 112.02 123.03 +* +* 57 LYS 57 1.314 1.242 1.520 1.519 1.437 121.99 116.56 120.20 109.74 109.63 110.31 123.22 * * * 58 LEU 58 1.323 1.228 1.515 1.576 1.458 121.81 116.49 120.46 109.03 109.24 112.45 123.02 ** * ** 59 ILE 59 1.309 1.242 1.522 1.583 1.448 122.73 115.99 120.79 110.25 109.96 112.23 123.21 * +* +* 60 SER 60 1.307 1.234 1.510 1.541 1.429 122.34 116.19 120.04 110.63 107.83 111.45 123.62 +* +* * +* 61 ALA 61 1.329 1.239 1.531 1.535 1.472 123.50 115.36 121.37 111.67 111.61 111.51 123.19 * * 62 GLY 62 1.315 1.238 1.510 - 1.442 121.62 116.80 120.43 - 112.89 - 122.74 63 LYS 63 1.313 1.237 1.524 1.535 1.435 121.24 116.48 120.51 111.48 109.82 108.97 122.99 * * * 64 VAL 64 1.317 1.240 1.531 1.577 1.447 121.52 116.54 120.79 111.37 109.89 112.17 122.63 * * * 65 LEU 65 1.309 1.234 1.512 1.548 1.419 121.65 114.64 121.41 113.01 112.45 113.96 123.93 * ** +* ** ** 66 GLU 66 1.316 1.231 1.530 1.530 1.443 123.43 115.44 120.71 109.81 111.18 108.85 123.82 67 ASN 67 1.332 1.240 1.535 1.544 1.482 125.14 116.35 120.51 107.49 112.57 109.77 123.14 * +* * +* 68 SER 68 1.328 1.229 1.537 1.523 1.459 122.75 116.65 120.96 110.25 112.73 109.29 122.39 69 LYS 69 1.296 1.242 1.514 1.510 1.430 122.36 116.68 120.55 112.06 110.99 110.72 122.74 ** * * ** 70 THR 70 1.304 1.236 1.541 1.538 1.427 120.97 117.96 119.93 110.54 108.14 109.16 122.11 +* +* * * +* 71 VAL 71 1.327 1.243 1.533 1.563 1.462 120.57 114.86 121.51 111.01 109.65 111.76 123.58 72 LYS 72 1.323 1.229 1.533 1.529 1.459 123.97 116.28 120.38 109.95 110.47 109.15 123.33 * * Residue-by-residue listing for refined_13 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 ----------------------------------------------------------------------------------------------------------------------------------- 73 ASP 73 1.344 1.234 1.512 1.535 1.458 123.42 116.61 120.69 108.98 112.06 110.70 122.70 * * 74 TYR 74 1.313 1.230 1.516 1.522 1.427 120.94 117.28 120.18 114.32 113.53 111.68 122.53 * +* ** ** 75 ARG 75 1.322 1.234 1.512 1.523 1.432 120.88 116.44 120.65 109.03 109.50 111.90 122.92 * * 76 SER 76 1.300 1.249 1.546 1.545 1.433 121.22 118.45 119.43 111.77 107.87 109.12 122.01 ** * * * * ** 77 PRO 77 1.363 1.248 1.536 1.530 1.484 123.32 116.47 121.04 109.98 113.00 103.26 122.48 * * * 78 VAL 78 1.330 1.235 1.529 1.536 1.454 121.63 113.02 122.66 110.82 110.95 113.10 124.04 +* * +* 79 SER 79 1.277 1.230 1.528 1.548 1.432 125.53 113.60 122.69 111.81 105.70 109.26 123.67 +*** * ** * * +* +*** 80 ASN 80 1.304 1.240 1.512 1.545 1.449 124.46 118.04 118.91 109.24 106.19 110.03 123.03 +* +* * +* +* 81 LEU 81 1.323 1.240 1.518 1.484 1.407 122.65 116.07 121.02 108.17 109.82 108.73 122.89 ** +** * * +** 82 ALA 82 1.288 1.226 1.517 1.527 1.430 121.60 115.43 121.60 111.94 110.84 112.33 122.80 +** * * +** 83 GLY 83 1.297 1.229 1.491 - 1.441 121.71 115.17 121.29 - 110.24 - 123.54 ** * ** 84 ALA 84 1.303 1.233 1.516 1.524 1.431 122.15 115.90 121.09 110.61 110.55 110.30 123.01 +* * +* 85 VAL 85 1.303 1.240 1.513 1.556 1.440 121.90 116.62 120.51 110.44 108.08 111.57 122.85 +* * +* 86 THR 86 1.298 1.233 1.531 1.545 1.430 121.25 116.48 120.74 109.42 111.05 109.26 122.75 ** * * ** 87 THR 87 1.308 1.240 1.517 1.548 1.427 121.41 116.58 120.73 109.61 108.07 111.50 122.66 * +* * +* 88 MET 88 1.299 1.229 1.489 1.527 1.432 120.75 115.69 120.86 112.21 109.77 112.01 123.43 ** +* * * ** 89 HIS 89 1.294 1.230 1.499 1.537 1.435 121.61 115.86 120.60 111.43 109.36 110.92 123.52 ** * * ** 90 VAL 90 1.298 1.244 1.493 1.554 1.436 121.82 113.92 121.87 109.79 110.41 112.33 124.21 ** +* * * ** 91 ILE 91 1.278 1.237 1.502 1.538 1.408 122.96 115.13 121.10 111.50 107.08 110.14 123.76 +*** * +** * * +*** 92 ILE 92 1.291 1.245 1.508 1.553 1.421 122.27 115.27 121.24 110.23 111.49 109.89 123.44 +** +* +** 93 GLN 93 1.304 1.227 1.518 1.527 1.416 122.19 115.94 120.86 111.90 107.12 109.87 123.11 +* ** * ** 94 ALA 94 1.309 1.239 1.523 1.522 1.442 121.84 116.52 120.29 110.85 111.34 110.50 123.19 * * 95 PRO 95 1.354 1.240 1.523 1.528 1.474 124.21 115.84 121.10 108.37 113.47 103.24 123.05 96 VAL 96 1.311 1.237 1.515 1.542 1.442 122.03 114.92 121.46 108.82 107.89 111.16 123.61 * * * 97 THR 97 1.310 1.233 1.541 1.574 1.414 123.07 116.35 121.49 112.43 109.64 111.24 122.08 * * ** +* ** 98 GLU 98 1.314 1.241 1.511 1.528 1.438 120.85 114.58 121.40 111.86 108.39 111.47 123.94 * * * * 99 LYS 99 1.305 1.232 1.527 1.564 1.420 124.14 115.71 120.74 113.49 104.82 108.07 123.28 +* +* +* * +* ** * ** 100 GLU 100 1.321 1.229 1.511 1.545 1.462 122.43 116.15 120.74 108.64 112.42 113.00 123.11 * * Residue-by-residue listing for refined_13 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 ----------------------------------------------------------------------------------------------------------------------------------- 101 LYS 101 1.300 - 1.498 1.527 1.436 121.25 - - 110.36 109.00 110.28 - ** * * ** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: +*** +* ** +** ** +* * ** ** +** * +*** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_13 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 1.277 1.344 1.311 .013 +*** * * C-N (Pro) 1.341 .016 6 1.320 1.363 1.343 .015 * * C-O C-O 1.231 .020 100 1.211 1.249 1.234 .007 CA-C CH1E-C (except Gly) 1.525 .021 96 1.489 1.550 1.520 .013 +* * CH2G*-C (Gly) 1.516 .018 5 1.491 1.514 1.506 .008 * CA-CB CH1E-CH3E (Ala) 1.521 .033 8 1.509 1.535 1.522 .007 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 26 1.536 1.583 1.554 .014 +* CH1E-CH2E (the rest) 1.530 .020 62 1.484 1.576 1.534 .014 ** ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.407 1.482 1.442 .016 +** * NH1-CH2G* (Gly) 1.451 .016 5 1.417 1.443 1.437 .010 ** N-CH1E (Pro) 1.466 .015 6 1.446 1.492 1.471 .016 * +* ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_13 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 89 113.02 118.45 116.13 1.05 +* * CH2G*-C-NH1 (Gly) 116.4 2.1 5 115.17 118.01 116.95 1.04 CH1E-C-N (Pro) 116.9 1.5 6 114.77 117.09 116.09 .80 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 94 121.69 124.21 123.04 .53 O-C-N (Pro) 122.0 1.4 6 122.42 123.67 122.92 .49 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 119.60 125.53 122.14 1.20 * ** C-NH1-CH2G* (Gly) 120.6 1.7 5 121.10 121.92 121.58 .27 C-N-CH1E (Pro) 122.6 5.0 6 122.10 124.21 123.26 .86 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 95 118.91 122.69 120.79 .68 * * CH2G*-C-O (Gly) 120.8 2.1 5 119.73 121.29 120.32 .53 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 8 109.97 111.94 111.04 .74 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 26 107.86 112.43 110.09 1.14 +* CH2E-CH1E-C (the rest) 110.1 1.9 62 106.57 114.32 110.36 1.57 +* ** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.82 113.99 110.01 1.89 ** NH1-CH2G*-C (Gly) 112.5 2.9 5 110.09 113.22 111.71 1.31 N-CH1E-C (Pro) 111.8 2.5 6 110.67 113.79 112.84 1.07 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 8 109.56 112.33 110.72 .78 * NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 26 109.16 113.10 111.20 1.03 * N-CH1E-CH2E (Pro) 103.0 1.1 6 102.52 104.64 103.42 .66 * NH1-CH1E-CH2E (the rest) 110.5 1.7 56 107.49 115.13 110.73 1.70 +* +** ------------------------------------------------------------------------------------------------------------- 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_13 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] 11 12.5% Residues in generously allowed regions [~a,~b,~l,~p] 1 1.1% Residues in disallowed regions [XX] 0 .0% ---- ------ 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 3.6 6.0 3.0 -.8 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 96 2.0 3.1 1.6 -.7 Inside e. H-bond energy st dev 55 .8 .8 .2 .1 Inside f. Overall G-factor 101 .0 -.4 .3 1.2 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 9.0 18.1 6.5 -1.4 BETTER b. Chi-1 trans st dev 27 6.4 19.0 5.3 -2.4 BETTER c. Chi-1 gauche plus st dev 44 9.5 17.5 4.9 -1.6 BETTER d. Chi-1 pooled st dev 82 9.2 18.2 4.8 -1.9 BETTER e. Chi-2 trans st dev 25 5.8 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 10.7 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .84 2 Residue-by-residue listing for refined_13 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.47 Chi1-chi2 distribution -.15 Chi1 only .07 Chi3 & chi4 .15 Omega -.05 ------ -.16 ===== Main-chain covalent forces:- Main-chain bond lengths .02 Main-chain bond angles .40 ------ .24 ===== OVERALL AVERAGE -.02 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.