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 MET 1 - - 192.3 - - - - - - - - 183.0 - 35.0 - 2 ALA 2 l - - - - - - - - - - 186.8 - 31.4 - * * 3 ASP 3 S l - - -70.4 - - - - - - - 178.0 - 30.0 - * * 4 THR 4 A - - -57.6 - - - - - - - 178.4 - 34.0 - 5 GLY 5 S - - - - - - - - - - - 179.2 - - - 6 GLU 6 l - 183.5 - 181.8 - - - - - - 176.3 - 31.7 - 7 VAL 7 E B - - -62.9 - - - - - - - 182.3 -3.5 33.5 - +* +* 8 GLN 8 E B - 181.5 - 181.1 - - - - - - 180.2 - 35.8 - 9 PHE 9 E B - 184.4 - - - - - - - - 179.9 -2.2 34.5 - 10 MET 10 E B - - -59.4 180.8 - - - - - - 178.5 - 35.5 - 11 LYS 11 E B 67.2 - - 175.8 - - - - - - 174.3 -2.7 34.6 - 12 PRO 12 E - - - - - -84.1 - - - - - 178.1 - 39.0 - +* * +* 13 PHE 13 e B - 184.6 - - - - - - - - 176.9 -2.1 35.3 - 14 ILE 14 t B - - -69.9 - - - - - - - 185.9 -.5 33.7 - * ** ** 15 SER 15 T A 52.2 - - - - - - - - - 178.3 -.6 32.0 - +* +* 16 GLU 16 T A - 182.2 - 177.0 - - - - - - 185.6 - 33.9 - 17 LYS 17 T a - - -64.5 181.9 - - - - - - 186.6 -.6 33.5 - * +* +* 18 SER 18 T A - - -53.7 - - - - - - - 172.9 -2.6 32.9 - * * 19 SER 19 T A - - -63.1 - - - - - - - 177.8 - 31.8 - 20 LYS 20 T a 64.5 - - - - - - - - - 179.6 -1.9 32.3 - 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 SER 21 t B - - -54.6 - - - - - - - 179.3 -3.0 34.3 - * * 22 LEU 22 E B - 194.0 - 177.5 - - - - - - 183.2 -1.7 34.0 - 23 GLU 23 E B - 176.6 - - - - - - - - 177.7 -.5 34.1 - +* +* 24 ILE 24 E B - - -64.3 182.2 - - - - - - 180.7 -2.8 33.5 - * * 25 PRO 25 h - - - - - -53.6 - - - - - 182.0 - 38.3 - * * * 26 LEU 26 H A - 186.9 - 167.6 - -58.9 -43.7 - - - 181.1 - 33.7 - 27 GLY 27 H - - - - - - -66.0 -24.2 - - - 179.6 - - - * * 28 PHE 28 H A - 184.4 - - - -81.7 -34.5 - - - 178.1 -.7 34.7 - * +* +* 29 ASN 29 H A - 179.5 - - - -76.2 -33.5 - - - 176.3 -1.8 34.0 - 30 GLU 30 h A - 182.8 - 187.4 - - - - - - 179.1 -2.7 35.7 - 31 TYR 31 T A - 163.8 - - - - - - - - 179.6 - 33.1 - * * 32 PHE 32 t b 61.5 - - - - - - - - - 173.4 -1.5 31.9 - * * 33 PRO 33 - - - - - -79.9 - - - - - 181.9 - 38.7 - * * * 34 ALA 34 B - - - - - - - - - - 168.7 - 35.1 - +* +* 35 PRO 35 - - - - - -67.9 - - - - - 187.0 - 38.9 - * * * 36 PHE 36 B 69.0 - - - - - - - - - 173.2 - 33.8 - * * 37 PRO 37 - - - - - -78.7 - - - - - 176.8 - 38.7 - * * * 38 ILE 38 S A - - -62.9 - - - - - - - 181.8 - 33.2 - 39 THR 39 B - - -50.3 - - - - - - - 181.3 - 35.5 - * * 40 VAL 40 E B - - -63.1 - - - - - - - 184.0 -3.3 32.7 - +* +* 41 ASP 41 E B - 192.4 - - - - - - - - 181.3 -1.3 34.5 - * * 42 LEU 42 E B - - -58.8 180.6 - - - - - - 181.1 -3.0 35.9 - * * 43 LEU 43 E B - - -66.5 - - - - - - - 174.8 -3.1 33.9 - * * 44 ASP 44 e B - 175.8 - - - - - - - - 183.5 -2.6 35.1 - 45 TYR 45 T A - 183.8 - - - - - - - - 181.3 - 33.3 - 46 SER 46 T A - 183.4 - - - - - - - - 177.6 - 33.8 - 47 GLY 47 t - - - - - - - - - - - 178.7 -2.3 - - 48 ARG 48 e B - - -60.9 - - - - - - - 180.6 - 34.5 - 49 SER 49 E B 56.5 - - - - - - - - - 178.1 - 33.4 - 50 TRP 50 E B - - -69.8 - - - - - - - 178.9 -2.5 33.2 - 51 THR 51 E B - - -53.0 - - - - - - - 187.6 - 34.5 - * * 52 VAL 52 E B - - -59.9 - - - - - - - 182.8 -2.6 33.3 - 53 ARG 53 e B - - -77.8 173.6 - - - - - - 185.0 -.6 34.1 - +* +* 54 MET 54 E B - 174.7 - 183.4 - - - - - - 178.6 -.6 37.1 - +* +* 55 LYS 55 E B - - -70.9 - - - - - - - 173.2 -1.5 33.1 - * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 56 LYS 56 E B - 170.7 - 172.9 - - - - - - 180.1 - 32.8 - 57 ARG 57 e b - 190.6 - 178.0 - - - - - - 185.0 -.8 34.6 - +* +* 58 GLY 58 S - - - - - - - - - - - 183.7 - - - 59 GLU 59 S A - - -65.5 - - - - - - - 173.0 - 29.2 - * * * 60 LYS 60 e B 70.5 - - - - - - - - - 181.4 - 31.7 - 61 VAL 61 E B - 176.7 - - - - - - - - 172.8 -1.2 33.7 - * * * 62 PHE 62 E B - - -63.0 - - - - - - - 173.9 -1.1 34.7 - * * * 63 LEU 63 E B - - -69.3 - - - - - - - 183.6 -2.5 31.6 - 64 THR 64 e b 53.1 - - - - - - - - - 184.0 -.9 35.3 - +* +* 65 VAL 65 T B - - -63.8 - - - - - - - 187.0 - 32.5 - * * 66 GLY 66 T - - - - - - - - - - - 173.7 - - - * * 67 TRP 67 h A - 159.7 - - - - - - - - 180.4 -1.5 34.7 - * * 68 GLU 68 H A 57.6 - - 186.9 - -57.7 -30.0 - - - 180.5 - 34.7 - 69 ASN 69 H A - - -63.1 - - -62.2 -35.9 - - - 181.9 -1.8 33.9 - 70 PHE 70 H A - 184.6 - - - -74.2 -48.1 - - - 182.4 -1.2 35.0 - * * 71 VAL 71 H A 72.1 - - - - -64.7 -40.4 - - - 178.4 -1.7 33.4 - 72 LYS 72 H A - - -63.0 175.6 - -71.1 -33.0 - - - 180.9 -2.8 32.7 - * * 73 ASP 73 H A - 184.7 - - - -77.3 -40.1 - - - 183.3 -1.5 32.7 - * * 74 ASN 74 H A - - -61.4 - - -97.9 -1.7 - - - 183.8 -2.9 33.9 - +** *** * *** 75 ASN 75 h l - - -67.6 - - - - - - - 181.6 -1.0 28.6 - * +* +* 76 LEU 76 t B - - -58.4 177.5 - - - - - - 178.5 -1.0 34.4 - * * 77 GLU 77 t B 58.5 - - 176.6 - - - - - - 179.2 - 33.4 - 78 ASP 78 T B 62.7 - - - - - - - - - 186.2 - 33.2 - * * 79 GLY 79 T - - - - - - - - - - - 175.9 -.6 - - +* +* 80 LYS 80 e B - - -69.0 176.8 - - - - - - 186.9 -1.7 33.0 - * * 81 TYR 81 E B - - -60.3 - - - - - - - 180.7 -.7 34.2 - +* +* 82 LEU 82 E B - - -61.3 - - - - - - - 173.5 -2.4 34.3 - * * 83 GLN 83 E B 61.7 - - 173.6 - - - - - - 183.4 -2.9 31.9 - * * 84 PHE 84 E B - - -60.0 - - - - - - - 172.6 -2.9 35.2 - * * * 85 ILE 85 E B - - -58.5 178.5 - - - - - - 186.0 -2.7 33.7 - * * 86 TYR 86 E B - 176.9 - - - - - - - - 182.1 -3.2 35.2 - +* +* 87 ASP 87 e A - - -67.5 - - - - - - - 188.4 -.9 34.5 - * +* +* 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 ----------------------------------------------------------------------------------------------------------------------------------- 88 ARG 88 S ~l - 183.5 - 174.8 - - - - - - 192.4 - 30.9 - ** ** ** 89 ASP 89 S ~b - 186.7 - - - - - - - - 177.6 - 37.5 - ** * ** 90 ARG 90 e A - - -65.5 - - - - - - - 184.8 - 35.2 - 91 THR 91 E B - - -53.7 - - - - - - - 179.8 - 35.7 - 92 PHE 92 E B - - -61.6 - - - - - - - 174.7 -1.5 35.8 - 93 TYR 93 E B - - -58.3 - - - - - - - 185.8 -2.2 34.5 - * * 94 VAL 94 E B - 187.7 - - - - - - - - 174.6 -2.2 35.0 - 95 ILE 95 E B - - -60.4 - - - - - - - 183.6 -3.1 33.1 - * * 96 ILE 96 E B 58.7 - - 177.2 - - - - - - 173.6 -.6 35.4 - * +* +* 97 TYR 97 E B - - -63.5 - - - - - - - 187.7 -3.2 34.0 - * +* +* 98 GLY 98 S - - - - - - - - - - - 184.4 - - - 99 HIS 99 b - - -59.1 - - - - - - - 173.9 - 34.4 - * * 100 ASN 100 B - 183.7 - - - - - - - - 182.6 -1.2 34.4 - * * 101 MET 101 B - 187.5 - - - - - - - - 181.2 -1.1 34.6 - * * 102 CYS 102 - - 184.6 - - - - - - - - - -.6 34.6 - +* +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * * +* +** *** ** ** +* *** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 61.8 182.1 -62.5 178.3 -72.8 -71.6 -33.2 - - - 180.3 -1.8 34.1 Standard deviations: 6.2 7.6 5.5 4.5 12.3 11.7 12.3 - - - 4.4 .9 1.8 Numbers of values: 14 31 43 24 5 11 11 0 0 0 101 60 95 0 KEY TO CODES: ------------ Regions of the Ramachandran plot Secondary structure (extended Kabsch/Sander) -------------------------------- -------------------------------------------- A - Core alpha B - residue in isolated beta-bridge a - Allowed alpha E - extended strand, participates in beta-ladder ~a - Generous alpha ** Generous G - 3-helix (3/10 helix) B - Core beta H - 4-helix (alpha-helix) b - Allowed beta I - 5-helix (pi-helix) ~b - Generous beta ** Generous S - bend L - Core left-handed alpha T - hydrogen-bonded turn l - Allowed left-handed alpha ~l - Generous left-handed alpha ** Generous e - extension of beta-strand p - Allowed epsilon g - extension of 3/10 helix ~p - Generous epsilon ** Generous h - extension of alpha-helix XX - Outside major areas **** Disallowed Residue-by-residue listing for refined_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 MET 1 - 1.230 1.514 1.555 1.470 - 116.83 119.29 111.04 107.33 109.66 123.88 * * * 2 ALA 2 1.347 1.237 1.517 1.533 1.475 123.45 114.81 121.16 111.84 110.13 112.87 123.95 * +* +* 3 ASP 3 1.320 1.235 1.506 1.543 1.461 123.62 115.16 121.82 111.18 111.33 115.18 122.92 * +** +** 4 THR 4 1.301 1.245 1.539 1.549 1.431 121.76 115.44 121.61 111.73 109.35 109.97 122.90 ** * * ** 5 GLY 5 1.305 1.225 1.492 - 1.423 121.07 115.50 120.03 - 111.40 - 124.47 +* * +* +* 6 GLU 6 1.320 1.229 1.531 1.538 1.459 124.14 115.31 121.75 111.68 112.16 111.99 122.86 * * 7 VAL 7 1.297 1.237 1.513 1.564 1.438 122.80 117.43 120.06 110.43 107.75 112.69 122.51 ** * * ** 8 GLN 8 1.290 1.231 1.509 1.538 1.435 120.37 116.86 120.45 110.80 108.88 108.36 122.67 +** * * +** 9 PHE 9 1.295 1.221 1.510 1.546 1.440 120.91 116.76 119.98 111.23 109.06 109.85 123.26 ** ** 10 MET 10 1.310 1.238 1.506 1.534 1.448 122.49 117.28 120.09 108.79 108.71 110.66 122.62 * * 11 LYS 11 1.310 1.246 1.523 1.539 1.441 120.32 117.56 120.28 108.90 110.78 111.41 122.16 * * 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 PRO 12 1.344 1.243 1.523 1.543 1.444 122.75 116.75 120.65 109.96 110.35 104.08 122.56 * * 13 PHE 13 1.297 1.236 1.529 1.537 1.436 121.02 117.14 120.22 110.29 108.90 109.46 122.63 ** * ** 14 ILE 14 1.323 1.234 1.509 1.587 1.434 121.27 116.94 120.00 110.49 107.14 112.95 123.06 +* * * +* 15 SER 15 1.312 1.227 1.531 1.528 1.453 122.11 116.60 120.94 112.59 113.13 110.16 122.45 * * * 16 GLU 16 1.306 1.230 1.525 1.522 1.435 121.05 116.98 120.93 110.21 111.06 110.85 122.08 +* * +* 17 LYS 17 1.325 1.230 1.483 1.524 1.459 119.04 116.32 120.36 109.59 113.04 111.42 123.16 ** * ** 18 SER 18 1.299 1.209 1.523 1.517 1.424 121.29 116.86 120.58 112.66 111.88 109.55 122.54 ** * +* * ** 19 SER 19 1.317 1.232 1.539 1.520 1.442 120.60 117.39 120.49 112.08 111.86 111.44 122.11 * * 20 LYS 20 1.342 1.225 1.518 1.535 1.453 119.65 116.85 120.65 110.17 112.97 112.44 122.48 * * * 21 SER 21 1.304 1.234 1.536 1.527 1.448 120.96 116.36 121.19 110.11 111.52 110.04 122.45 +* +* 22 LEU 22 1.304 1.224 1.525 1.559 1.459 120.99 115.86 120.64 111.57 107.21 110.84 123.50 +* * * +* 23 GLU 23 1.303 1.237 1.546 1.566 1.451 123.49 116.28 120.73 114.12 110.76 107.00 122.93 +* +* ** ** ** 24 ILE 24 1.328 1.249 1.531 1.564 1.457 122.40 117.01 120.13 109.46 110.13 112.64 122.87 25 PRO 25 1.357 1.250 1.527 1.537 1.467 123.69 114.87 121.39 109.97 113.37 104.18 123.72 * * * * * 26 LEU 26 1.317 1.223 1.541 1.566 1.450 123.94 116.50 120.68 113.09 110.78 108.59 122.76 +* * +* * +* 27 GLY 27 1.323 1.235 1.526 - 1.462 121.57 116.47 120.83 - 113.34 - 122.69 28 PHE 28 1.317 1.212 1.520 1.538 1.455 121.98 115.93 121.08 111.16 108.79 109.50 122.97 29 ASN 29 1.315 1.226 1.530 1.526 1.461 121.98 115.90 121.28 111.26 109.97 109.75 122.80 * * 30 GLU 30 1.327 1.234 1.542 1.528 1.471 123.17 114.91 121.90 109.31 109.60 109.27 123.18 31 TYR 31 1.313 1.239 1.545 1.549 1.439 123.77 117.74 120.17 113.04 112.14 108.89 122.06 * * * +* +* 32 PHE 32 1.320 1.224 1.542 1.570 1.452 120.35 118.58 121.24 111.72 112.36 111.89 120.08 ** * +* ** 33 PRO 33 1.336 1.239 1.507 1.515 1.433 120.37 114.99 121.39 109.41 110.06 104.86 123.62 ** * +* * ** 34 ALA 34 1.273 1.242 1.508 1.532 1.436 122.91 118.85 119.24 110.40 108.72 109.79 121.87 **** * * **** 35 PRO 35 1.336 1.247 1.532 1.539 1.455 121.48 117.94 119.61 110.58 107.48 103.75 122.45 +* +* 36 PHE 36 1.320 1.243 1.527 1.536 1.419 120.93 116.99 120.60 110.25 112.17 110.80 122.34 ** ** 37 PRO 37 1.337 1.231 1.518 1.543 1.444 122.76 116.76 120.78 109.90 109.76 104.69 122.38 * +* +* 38 ILE 38 1.288 1.242 1.526 1.584 1.434 120.56 116.06 121.54 110.26 108.51 113.24 122.39 +** +* * * +** 39 THR 39 1.319 1.232 1.549 1.544 1.440 122.13 115.88 121.00 109.83 109.56 109.46 123.13 * * * 40 VAL 40 1.304 1.236 1.518 1.567 1.466 124.56 117.38 120.12 109.82 108.88 113.97 122.49 +* +* * +* 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 ----------------------------------------------------------------------------------------------------------------------------------- 41 ASP 41 1.303 1.243 1.521 1.526 1.452 120.34 116.20 120.63 111.05 110.26 109.35 123.17 +* +* 42 LEU 42 1.315 1.235 1.499 1.532 1.449 122.50 116.05 120.58 107.99 109.37 110.83 123.37 * * * * 43 LEU 43 1.298 1.246 1.513 1.553 1.436 121.72 114.87 121.32 109.24 110.99 112.16 123.80 ** * * ** 44 ASP 44 1.297 1.237 1.514 1.538 1.439 123.53 116.58 120.06 110.20 107.71 110.30 123.36 ** * * * ** 45 TYR 45 1.316 1.232 1.547 1.545 1.466 123.11 117.25 120.63 110.89 112.71 110.34 122.09 * * 46 SER 46 1.322 1.226 1.545 1.543 1.448 121.39 116.78 121.08 111.51 110.51 109.94 122.14 47 GLY 47 1.321 1.231 1.506 - 1.442 120.24 116.58 120.69 - 112.99 - 122.73 48 ARG 48 1.308 1.233 1.515 1.533 1.449 121.19 117.44 119.93 110.28 108.65 110.72 122.63 +* +* 49 SER 49 1.308 1.248 1.526 1.534 1.436 120.40 115.62 121.18 111.43 111.70 110.21 123.19 +* * +* 50 TRP 50 1.305 1.224 1.501 1.538 1.448 122.35 115.92 120.94 110.10 110.50 112.24 123.14 +* * * +* 51 THR 51 1.288 1.235 1.540 1.530 1.421 121.76 116.05 121.08 112.07 108.13 109.08 122.84 +** +* * * * +** 52 VAL 52 1.314 1.225 1.524 1.552 1.452 122.67 116.36 121.08 109.98 111.64 111.91 122.56 * * 53 ARG 53 1.300 1.216 1.518 1.538 1.444 121.92 115.20 121.09 112.03 110.64 108.97 123.70 ** * ** 54 MET 54 1.321 1.207 1.507 1.535 1.467 124.29 117.74 119.45 108.12 110.02 108.57 122.82 * * * * * 55 LYS 55 1.322 1.232 1.521 1.549 1.451 120.85 115.81 120.92 108.95 111.94 113.07 123.26 +* +* 56 LYS 56 1.314 1.237 1.488 1.527 1.442 122.18 113.95 122.12 110.66 109.48 112.68 123.92 * +* * * +* 57 ARG 57 1.252 1.228 1.495 1.533 1.421 122.87 115.95 120.93 111.53 106.32 110.25 122.98 *5.5* * +* +* *5.5* 58 GLY 58 1.289 1.251 1.509 - 1.421 119.96 117.02 120.54 - 109.82 - 122.40 +** * +* +** 59 GLU 59 1.300 1.212 1.514 1.516 1.437 120.44 118.20 120.16 112.80 114.70 112.89 121.53 ** * * * * * ** 60 LYS 60 1.306 1.235 1.515 1.542 1.419 119.43 117.20 119.96 111.99 108.28 113.51 122.78 +* ** * * +* ** 61 VAL 61 1.308 1.234 1.500 1.567 1.447 120.82 115.44 121.13 108.88 111.04 112.99 123.41 * * * * 62 PHE 62 1.298 1.243 1.497 1.539 1.416 121.66 116.57 120.59 109.20 107.72 112.09 122.81 ** * ** * ** 63 LEU 63 1.290 1.217 1.472 1.541 1.424 120.15 114.52 120.61 111.31 107.57 114.70 124.81 +** +** +* * ** * +** 64 THR 64 1.287 1.249 1.549 1.541 1.425 124.66 115.06 121.74 110.48 112.88 108.14 123.18 *** * +* +* +* *** 65 VAL 65 1.317 1.241 1.529 1.553 1.444 123.30 115.64 121.51 111.37 111.47 111.65 122.85 * * 66 GLY 66 1.299 1.227 1.496 - 1.443 121.10 115.04 121.31 - 109.46 - 123.63 ** * * ** 67 TRP 67 1.340 1.240 1.525 1.547 1.472 123.40 114.11 122.04 111.32 109.67 109.05 123.77 * * 68 GLU 68 1.303 1.204 1.546 1.524 1.442 123.85 117.28 120.42 110.99 111.36 108.73 122.26 +* * * * * +* 69 ASN 69 1.329 1.218 1.516 1.539 1.472 121.84 115.22 121.15 110.15 110.69 111.06 123.58 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 ----------------------------------------------------------------------------------------------------------------------------------- 70 PHE 70 1.305 1.231 1.521 1.541 1.437 123.87 115.82 121.00 110.89 109.60 109.22 123.15 +* * * +* 71 VAL 71 1.335 1.220 1.513 1.566 1.456 121.56 115.33 121.28 109.98 110.18 112.50 123.40 72 LYS 72 1.305 1.223 1.511 1.526 1.437 122.21 117.67 120.02 111.10 111.62 111.54 122.31 +* * +* 73 ASP 73 1.325 1.226 1.523 1.532 1.468 119.09 117.00 120.60 110.00 112.03 112.25 122.36 * * * 74 ASN 74 1.314 1.224 1.520 1.540 1.469 120.74 116.12 119.96 109.33 112.30 111.33 123.91 * * 75 ASN 75 1.338 1.234 1.510 1.501 1.454 125.05 115.32 121.75 112.35 114.73 113.75 122.93 * +* * * +* +* 76 LEU 76 1.297 1.238 1.513 1.525 1.421 121.43 115.43 121.15 110.63 110.20 110.18 123.41 ** +* ** 77 GLU 77 1.294 1.239 1.502 1.520 1.441 123.41 116.37 120.00 110.17 109.13 112.25 123.62 +** * * +** 78 ASP 78 1.310 1.238 1.521 1.537 1.454 121.53 116.07 120.84 111.13 109.06 111.67 123.06 * * 79 GLY 79 1.302 1.228 1.508 - 1.443 120.80 115.04 121.49 - 109.52 - 123.47 +* * +* 80 LYS 80 1.318 1.245 1.527 1.539 1.442 123.05 117.25 120.25 112.60 109.07 110.45 122.50 * * 81 TYR 81 1.317 1.226 1.488 1.548 1.452 121.20 116.66 120.33 110.58 109.87 110.85 123.00 +* +* 82 LEU 82 1.301 1.237 1.494 1.553 1.436 120.94 116.16 120.50 108.34 110.07 112.89 123.33 +* * * * * +* 83 GLN 83 1.297 1.238 1.504 1.527 1.422 120.93 115.74 120.91 111.39 109.02 113.37 123.34 ** * +* +* ** 84 PHE 84 1.286 1.238 1.502 1.536 1.426 121.89 115.98 120.55 109.40 110.34 110.32 123.42 *** * +* *** 85 ILE 85 1.301 1.240 1.507 1.553 1.434 121.65 115.78 120.83 110.32 106.18 112.93 123.33 ** * +* ** 86 TYR 86 1.291 1.218 1.528 1.538 1.430 121.78 116.70 120.85 112.14 110.81 107.29 122.43 +** * * +* +** 87 ASP 87 1.325 1.242 1.501 1.533 1.484 121.74 115.89 119.80 107.01 112.44 112.59 124.27 * * +* * +* 88 ARG 88 1.327 1.232 1.518 1.544 1.460 123.43 114.12 121.89 114.08 107.16 112.70 123.88 * ** * * ** 89 ASP 89 1.327 1.222 1.549 1.563 1.436 124.23 117.79 119.98 110.69 105.54 106.63 122.22 * +* * * ** ** ** 90 ARG 90 1.297 1.235 1.524 1.557 1.465 123.20 115.43 121.60 108.20 108.16 111.93 122.96 ** * * * ** 91 THR 91 1.304 1.244 1.539 1.542 1.431 122.50 116.10 120.65 110.52 110.53 108.33 123.23 +* * +* +* 92 PHE 92 1.324 1.235 1.519 1.541 1.454 122.51 116.61 120.38 107.73 109.63 111.01 123.01 * * 93 TYR 93 1.307 1.238 1.509 1.529 1.456 121.98 117.01 119.99 110.14 107.81 110.94 123.00 +* * +* 94 VAL 94 1.310 1.229 1.526 1.551 1.450 120.78 116.55 120.70 108.21 111.41 111.31 122.73 * * 95 ILE 95 1.315 1.236 1.531 1.580 1.452 121.80 116.23 120.60 109.55 107.73 114.17 123.15 * * * +* +* 96 ILE 96 1.308 1.240 1.526 1.542 1.431 123.23 115.34 121.21 109.01 112.22 109.87 123.41 * * * 97 TYR 97 1.303 1.230 1.495 1.521 1.442 123.10 116.45 119.95 110.96 107.89 111.08 123.60 +* * * +* 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 ----------------------------------------------------------------------------------------------------------------------------------- 98 GLY 98 1.304 1.227 1.507 - 1.431 120.49 115.95 121.24 - 108.67 - 122.79 +* * * +* 99 HIS 99 1.308 1.233 1.503 1.539 1.447 121.31 116.77 120.31 108.58 111.45 111.78 122.89 +* * +* 100 ASN 100 1.305 1.231 1.507 1.535 1.441 120.33 116.22 120.92 110.06 106.82 111.68 122.79 +* +* +* 101 MET 101 1.286 1.231 1.505 1.552 1.432 121.56 116.05 120.74 112.20 107.72 109.35 123.15 *** * * * * *** 102 CYS 102 1.302 - 1.516 1.543 1.429 121.91 - - 111.46 108.06 109.77 - +* +* * +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *5.5* * +** ** ** +* * ** ** +** +* *5.5* ----------------------------------------------------------------------------------------------------------------------------------- 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 96 1.252 1.347 1.309 .015 *5.5* * * C-N (Pro) 1.341 .016 5 1.336 1.357 1.342 .008 * C-O C-O 1.231 .020 101 1.204 1.251 1.233 .010 * * CA-C CH1E-C (except Gly) 1.525 .021 95 1.472 1.549 1.519 .016 +** * CH2G*-C (Gly) 1.516 .018 7 1.492 1.526 1.506 .010 * CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.532 1.533 1.532 .000 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.530 1.587 1.558 .016 +* CH1E-CH2E (the rest) 1.530 .020 75 1.501 1.570 1.537 .012 * ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.416 1.484 1.445 .015 ** * NH1-CH2G* (Gly) 1.451 .016 7 1.421 1.462 1.438 .013 +* N-CH1E (Pro) 1.466 .015 5 1.433 1.467 1.448 .012 ** * ------------------------------------------------------------------------------------------------------------- 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 89 113.95 118.85 116.31 .95 * * CH2G*-C-NH1 (Gly) 116.4 2.1 7 115.04 117.02 115.94 .73 CH1E-C-N (Pro) 116.9 1.5 5 114.87 117.94 116.26 1.17 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.08 124.81 122.96 .65 +* * O-C-N (Pro) 122.0 1.4 5 122.38 123.72 122.95 .60 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 119.04 125.05 121.98 1.32 * +* C-NH1-CH2G* (Gly) 120.6 1.7 7 119.96 121.57 120.75 .51 C-N-CH1E (Pro) 122.6 5.0 5 120.37 123.69 122.21 1.16 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 119.24 122.12 120.72 .62 CH2G*-C-O (Gly) 120.8 2.1 7 120.03 121.49 120.88 .47 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.40 111.84 111.12 .72 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.21 112.07 110.13 .94 * CH2E-CH1E-C (the rest) 110.1 1.9 75 107.01 114.12 110.66 1.42 +* ** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 105.54 114.73 110.01 1.91 ** * NH1-CH2G*-C (Gly) 112.5 2.9 7 108.67 113.34 110.74 1.71 * N-CH1E-C (Pro) 111.8 2.5 5 107.48 113.37 110.20 1.88 +* N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.79 112.87 111.33 1.54 +* NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.14 114.17 111.54 1.87 +* +* N-CH1E-CH2E (Pro) 103.0 1.1 5 103.75 104.86 104.31 .41 +* * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 106.63 115.18 110.82 1.68 ** +** ------------------------------------------------------------------------------------------------------------- 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] 10 11.4% Residues in generously allowed regions [~a,~b,~l,~p] 2 2.3% 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 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 86.4 83.8 10.0 .3 Inside b. Omega angle st dev 101 4.4 6.0 3.0 -.5 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 1.8 3.1 1.6 -.8 Inside e. H-bond energy st dev 60 .9 .8 .2 .6 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 6.2 18.1 6.5 -1.8 BETTER b. Chi-1 trans st dev 31 7.6 19.0 5.3 -2.2 BETTER c. Chi-1 gauche plus st dev 43 5.5 17.5 4.9 -2.5 BETTER d. Chi-1 pooled st dev 88 7.2 18.2 4.8 -2.3 BETTER e. Chi-2 trans st dev 24 4.5 20.4 5.0 -3.2 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 6.9 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .94 3 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 -.46 Chi1-chi2 distribution -.36 Chi1 only -.12 Chi3 & chi4 .22 Omega -.27 ------ -.28 ===== Main-chain covalent forces:- Main-chain bond lengths -.09 Main-chain bond angles .37 ------ .18 ===== OVERALL AVERAGE -.12 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.