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 - - - -64.1 - - - - - - - 177.2 - 33.9 - 2 ALA 2 A - - - - - - - - - - 181.2 - 34.2 - 3 ASP 3 S B 66.3 - - - - - - - - - 174.1 - 36.7 - * * 4 THR 4 S A - - -54.6 - - - - - - - 177.6 -1.4 35.0 - 5 GLY 5 - - - - - - - - - - - 181.0 -1.0 - - * * 6 GLU 6 B 59.8 - - 177.4 - - - - - - 177.9 - 31.9 - 7 VAL 7 E B - - -58.7 - - - - - - - 178.9 -2.9 33.4 - * * 8 GLN 8 E B 55.3 - - 168.9 - - - - - - 172.0 - 35.4 - * * 9 PHE 9 E B 60.1 - - - - - - - - - 181.5 -1.8 31.1 - 10 MET 10 E B 54.5 - - 181.9 - - - - - - 185.0 - 32.1 - 11 LYS 11 E B - 189.1 - 185.2 - - - - - - 172.3 -2.0 35.9 - * * 12 PRO 12 E - - - - - -71.9 - - - - - 179.4 - 38.6 - * * 13 PHE 13 e B 61.5 - - - - - - - - - 183.9 -.8 33.2 - +* +* 14 ILE 14 t B - - -63.9 - - - - - - - 184.9 - 32.4 - 15 SER 15 T A - 183.8 - - - - - - - - 176.5 -.6 33.5 - +* +* 16 GLU 16 T A - 181.2 - 181.1 - - - - - - 182.6 - 35.4 - 17 LYS 17 T A - - -62.3 175.6 - - - - - - 182.2 -1.7 34.3 - 18 SER 18 T A - - -56.6 - - - - - - - 169.4 -3.5 31.7 - +* +* +* 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 ----------------------------------------------------------------------------------------------------------------------------------- 19 SER 19 T A 48.2 - - - - - - - - - 180.8 - 34.5 - * * 20 LYS 20 T a 59.3 - - 178.0 - - - - - - 185.5 -2.3 34.2 - 21 SER 21 t B - - -57.8 - - - - - - - 175.7 -3.0 35.8 - * * 22 LEU 22 E B - - -71.8 179.0 - - - - - - 179.9 -2.0 32.8 - 23 GLU 23 E B - - -63.3 - - - - - - - 176.4 -.6 35.8 - +* +* 24 ILE 24 E B - - -55.5 - - - - - - - 181.9 -2.7 34.9 - 25 PRO 25 h - - - - - -57.8 - - - - - 183.1 - 38.1 - * * 26 LEU 26 H A - - -68.4 - - -57.9 -42.6 - - - 178.8 - 32.0 - 27 GLY 27 H - - - - - - -58.0 -36.0 - - - 180.6 - - - 28 PHE 28 H A - - -66.0 - - -83.4 -38.8 - - - 181.7 -.6 32.7 - +* +* +* 29 ASN 29 H A 74.3 - - - - -75.0 -23.0 - - - 172.5 -2.7 29.5 - * * * * 30 GLU 30 H A - 178.3 - 183.6 - -64.9 -33.5 - - - 180.3 -2.2 36.0 - 31 TYR 31 H A - 175.1 - - - -70.8 -27.5 - - - 176.7 -.6 33.4 - * +* +* 32 PHE 32 h b 57.8 - - - - - - - - - 171.9 -.9 28.8 - * +* * +* 33 PRO 33 - - - - - -85.8 - - - - - 181.4 - 38.4 - +* * +* 34 ALA 34 B - - - - - - - - - - 172.4 - 35.4 - * * 35 PRO 35 - - - - - -56.0 - - - - - 184.8 - 38.9 - * * 36 PHE 36 B 50.7 - - - - - - - - - 178.5 - 32.5 - 37 PRO 37 - - - - - -90.3 - - - - - 179.7 - 39.1 - ** * ** 38 ILE 38 e A - - -59.1 - - - - - - - 180.1 - 33.3 - 39 THR 39 E B 50.0 - - - - - - - - - 180.6 - 32.3 - 40 VAL 40 E B - 178.7 - - - - - - - - 179.5 -3.0 36.0 - * * 41 ASP 41 E B - 187.3 - - - - - - - - 184.3 -1.2 33.3 - * * 42 LEU 42 E B - - -58.9 177.0 - - - - - - 181.2 -3.6 36.7 - ** ** 43 LEU 43 E B - - -67.3 - - - - - - - 177.8 -2.8 33.8 - * * 44 ASP 44 e B - 156.1 - - - - - - - - 185.7 -2.5 35.0 - +* +* 45 TYR 45 S A - 184.5 - - - - - - - - 182.6 - 33.6 - 46 SER 46 S A - 180.9 - - - - - - - - 177.7 - 32.2 - 47 GLY 47 S - - - - - - - - - - - 177.0 - - - 48 ARG 48 e B - - -72.0 179.9 - - - - - - 176.9 - 32.4 - 49 SER 49 E B 54.5 - - - - - - - - - 177.7 - 33.2 - 50 TRP 50 E B - - -68.8 - - - - - - - 177.8 -2.4 34.7 - 51 THR 51 E B - - -58.4 - - - - - - - 183.4 - 32.9 - 52 VAL 52 E B 65.0 - - - - - - - - - 177.0 -3.0 34.3 - * * 53 ARG 53 E B - 184.7 - 173.7 - - - - - - 183.2 -1.4 36.2 - 54 MET 54 e B - 179.2 - 180.4 - - - - - - 177.3 -2.4 34.7 - 55 LYS 55 E B - 189.4 - - - - - - - - 172.2 -1.9 34.5 - * * 56 LYS 56 E B - 175.8 - 166.4 - - - - - - 182.4 - 31.7 - 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 ARG 57 E b - 183.7 - 181.1 - - - - - - 180.2 -2.7 34.2 - 58 GLY 58 T - - - - - - - - - - - 185.6 - - - 59 GLU 59 T A - - -54.2 177.8 - - - - - - 181.2 - 35.9 - 60 LYS 60 E B - - -63.7 180.9 - - - - - - 175.8 -1.7 34.0 - 61 VAL 61 E B - 173.9 - - - - - - - - 176.9 -.9 33.4 - * * 62 PHE 62 E B 54.0 - - - - - - - - - 172.7 -2.3 33.0 - * * 63 LEU 63 E B - - -64.6 - - - - - - - 183.9 -2.8 33.2 - * * 64 THR 64 t b - - -36.0 - - - - - - - 184.4 -1.1 36.6 - ** * ** 65 VAL 65 T B - - -62.9 - - - - - - - 184.5 - 32.4 - 66 GLY 66 h - - - - - - - - - - - 173.4 - - - * * 67 TRP 67 H A - 161.2 - - - -57.6 -23.9 - - - 180.4 -1.1 35.1 - * * * * 68 GLU 68 H A 57.0 - - 182.2 - -55.7 -37.4 - - - 179.9 -.6 33.8 - +* +* 69 ASN 69 H A - - -69.8 - - -72.1 -31.2 - - - 179.8 -1.6 31.5 - 70 PHE 70 H A - 186.2 - - - -74.5 -48.8 - - - 184.3 -.7 35.2 - +* +* 71 VAL 71 H A 77.2 - - - - -61.9 -43.5 - - - 178.4 -3.2 33.2 - +* +* 72 LYS 72 H A - - -60.8 - - -71.4 -35.4 - - - 181.8 -2.3 32.5 - 73 ASP 73 H A - 172.9 - - - -62.9 -40.0 - - - 181.9 -1.5 33.6 - 74 ASN 74 H A - 190.2 - - - -98.8 -5.4 - - - 184.6 -2.1 35.1 - +** *** *** 75 ASN 75 h l - 179.4 - - - - - - - - 185.5 -.7 32.4 - +* +* 76 LEU 76 t B - - -63.0 176.4 - - - - - - 176.7 -2.5 34.7 - 77 GLU 77 t B 57.3 - - 178.8 - - - - - - 181.7 - 32.6 - 78 ASP 78 T B 59.8 - - - - - - - - - 183.4 - 32.5 - 79 GLY 79 T - - - - - - - - - - - 176.7 - - - 80 LYS 80 e B - - -62.8 179.2 - - - - - - 183.6 -1.1 33.4 - * * 81 TYR 81 E B - - -60.0 - - - - - - - 178.2 -1.2 34.6 - * * 82 LEU 82 E B - - -61.5 178.9 - - - - - - 176.6 -2.3 35.0 - 83 GLN 83 E B - 174.1 - 182.8 - - - - - - 184.8 -3.5 36.8 - +* +* 84 PHE 84 E B - 170.8 - - - - - - - - 176.0 -2.7 34.3 - 85 ILE 85 E B - - -47.7 - - - - - - - 179.6 -1.4 35.6 - * * 86 TYR 86 E B - 181.3 - - - - - - - - 182.5 -3.4 36.2 - +* +* 87 ASP 87 e A 67.8 - - - - - - - - - 185.6 -.6 32.6 - +* +* 88 ARG 88 S ~l - - -70.8 - - - - - - - 181.3 - 29.9 - ** * ** 89 ASP 89 S b - 184.8 - - - - - - - - 175.0 - 36.6 - 90 ARG 90 e a 49.3 - - - - - - - - - 174.3 - 24.1 - +** +** 91 THR 91 E B - - -58.6 - - - - - - - 189.0 - 35.0 - +* +* 92 PHE 92 E B - 195.3 - - - - - - - - 179.4 -2.3 37.8 - * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 93 TYR 93 E B - - -59.5 - - - - - - - 180.0 -1.3 34.5 - 94 VAL 94 E B - 185.9 - - - - - - - - 173.6 -2.2 35.6 - * * 95 ILE 95 E B - - -58.7 - - - - - - - 186.1 -2.4 32.4 - * * 96 ILE 96 E B - - -57.3 - - - - - - - 171.2 - 34.9 - +* +* 97 TYR 97 E B - - -64.2 - - - - - - - 183.2 -3.2 34.8 - +* +* 98 GLY 98 - - - - - - - - - - - 177.8 -.8 - - +* +* 99 HIS 99 A - 179.3 - - - - - - - - 176.7 -.5 33.6 - ** ** 100 ASN 100 B - - -67.2 - - - - - - - 179.7 - 33.3 - 101 MET 101 A - - -57.3 - - - - - - - 177.8 -1.1 34.8 - * * 102 CYS 102 - - - -59.9 - - - - - - - - - 34.7 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * +* ** ** +** *** +* ** +** *** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 59.0 180.1 -61.2 178.5 -72.4 -68.9 -33.4 - - - 179.6 -1.9 34.1 Standard deviations: 7.7 8.4 6.7 4.4 15.7 11.9 10.9 - - - 4.0 .9 2.2 Numbers of values: 21 28 39 23 5 14 14 0 0 0 101 61 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 - 1.231 1.515 1.549 1.460 - 116.39 120.83 109.64 110.03 111.96 122.76 2 ALA 2 1.312 1.236 1.517 1.524 1.454 122.07 114.19 121.90 110.83 108.59 110.42 123.91 * * * 3 ASP 3 1.311 1.243 1.509 1.549 1.438 124.23 117.06 120.13 108.11 107.22 110.16 122.79 * * * * * * 4 THR 4 1.304 1.233 1.529 1.528 1.440 120.62 114.38 122.13 110.06 107.68 110.32 123.45 +* * +* 5 GLY 5 1.298 1.230 1.472 - 1.428 122.50 114.63 121.14 - 110.36 - 124.19 ** ** * * ** 6 GLU 6 1.272 1.237 1.528 1.549 1.447 122.60 115.96 121.86 111.75 111.54 112.00 122.15 **** **** 7 VAL 7 1.296 1.237 1.495 1.558 1.440 120.98 116.36 120.45 109.42 108.70 113.58 123.19 ** * * ** 8 GLN 8 1.280 1.233 1.496 1.501 1.388 121.69 115.49 120.99 108.80 111.05 110.33 123.51 *** * * +*** +*** 9 PHE 9 1.286 1.236 1.500 1.555 1.432 122.09 116.48 120.30 112.44 108.88 113.83 123.19 *** * * * * +* *** 10 MET 10 1.293 1.242 1.509 1.538 1.432 121.33 115.84 121.03 112.66 110.81 111.27 123.13 +** * * +** 11 LYS 11 1.309 1.240 1.528 1.548 1.443 121.19 117.30 120.39 108.93 110.39 109.70 122.27 * * 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 1.340 1.257 1.539 1.530 1.459 123.04 116.48 120.97 110.46 110.72 103.71 122.50 * * 13 PHE 13 1.304 1.224 1.519 1.549 1.441 121.88 117.02 120.58 111.97 109.22 110.99 122.40 +* +* 14 ILE 14 1.311 1.233 1.514 1.579 1.429 120.57 116.40 120.09 111.31 109.25 113.12 123.50 * * +* * +* 15 SER 15 1.334 1.219 1.537 1.540 1.469 123.72 116.60 120.48 110.93 112.43 110.08 122.93 * * 16 GLU 16 1.310 1.229 1.525 1.521 1.449 122.67 115.92 120.99 109.49 110.08 109.55 123.08 * * 17 LYS 17 1.325 1.227 1.504 1.517 1.450 121.42 116.27 120.81 110.27 111.13 110.08 122.86 * * 18 SER 18 1.321 1.206 1.520 1.516 1.443 121.79 116.49 120.67 112.75 112.66 110.57 122.84 * * * 19 SER 19 1.310 1.236 1.535 1.528 1.430 121.35 115.91 121.33 111.33 109.02 109.52 122.75 * * * 20 LYS 20 1.339 1.234 1.532 1.539 1.448 121.27 117.35 120.35 109.95 112.51 110.29 122.30 21 SER 21 1.325 1.233 1.546 1.535 1.455 121.15 116.08 121.25 109.40 112.76 108.30 122.67 * * * 22 LEU 22 1.321 1.233 1.499 1.529 1.455 121.90 115.20 120.98 109.48 110.86 113.17 123.81 * +* +* 23 GLU 23 1.297 1.245 1.518 1.518 1.436 122.84 116.23 120.75 109.39 110.19 109.18 123.00 ** * ** 24 ILE 24 1.306 1.232 1.520 1.550 1.434 121.75 117.42 120.30 108.91 107.53 112.09 122.25 +* * * +* 25 PRO 25 1.336 1.249 1.531 1.533 1.469 123.07 115.50 121.10 110.81 112.47 103.68 123.40 * * 26 LEU 26 1.318 1.225 1.510 1.549 1.455 123.25 116.22 120.24 111.24 111.63 112.44 123.49 * * 27 GLY 27 1.326 1.231 1.523 - 1.456 121.29 116.53 120.69 - 112.66 - 122.76 28 PHE 28 1.322 1.210 1.515 1.527 1.444 121.51 118.66 119.70 110.64 112.35 111.63 121.63 * * * 29 ASN 29 1.328 1.224 1.512 1.533 1.469 118.39 115.78 120.86 111.36 111.32 115.42 123.34 +* +** +** 30 GLU 30 1.323 1.231 1.531 1.528 1.452 122.31 114.85 121.77 109.74 108.28 108.96 123.36 * * 31 TYR 31 1.318 1.237 1.537 1.547 1.439 123.19 117.33 120.53 112.45 111.07 109.48 122.12 * * 32 PHE 32 1.322 1.230 1.539 1.566 1.451 120.32 117.94 121.33 112.82 114.04 113.91 120.56 +* * * ** +* ** 33 PRO 33 1.343 1.246 1.509 1.520 1.423 121.37 114.34 121.85 109.88 110.95 104.90 123.80 +** +* +* * +** 34 ALA 34 1.272 1.245 1.504 1.532 1.431 123.79 119.25 118.51 110.54 107.02 109.68 122.17 **** * * * +* * * **** 35 PRO 35 1.346 1.239 1.531 1.532 1.462 121.70 117.30 119.91 110.39 108.95 103.56 122.79 * * 36 PHE 36 1.309 1.229 1.537 1.534 1.418 122.28 117.20 121.13 112.81 112.94 109.69 121.65 * ** * ** 37 PRO 37 1.342 1.235 1.525 1.528 1.441 122.67 116.45 120.74 110.70 111.01 102.88 122.80 +* +* 38 ILE 38 1.307 1.230 1.523 1.561 1.444 121.04 116.72 120.68 110.59 109.98 111.97 122.58 +* +* 39 THR 39 1.321 1.237 1.522 1.552 1.444 120.83 114.39 121.50 110.28 112.81 112.53 124.10 40 VAL 40 1.308 1.232 1.521 1.576 1.444 125.35 118.37 119.72 109.97 106.10 110.00 121.90 +* * ** * +* ** 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 1.290 1.245 1.516 1.530 1.438 119.80 116.07 120.45 112.49 108.96 110.26 123.48 +** * * * +** 42 LEU 42 1.305 1.232 1.490 1.539 1.441 122.99 115.88 120.73 107.67 108.73 110.31 123.39 +* +* * +* 43 LEU 43 1.290 1.240 1.502 1.548 1.427 121.21 114.00 121.28 109.48 111.01 112.16 124.71 +** * +* * * +** 44 ASP 44 1.296 1.237 1.511 1.539 1.443 124.88 115.24 120.92 110.99 109.38 109.13 123.83 ** +* ** 45 TYR 45 1.310 1.226 1.536 1.537 1.452 123.41 117.33 120.24 110.91 112.87 109.94 122.43 * * 46 SER 46 1.311 1.232 1.543 1.542 1.441 120.88 117.94 120.20 112.55 111.26 110.87 121.84 * * * 47 GLY 47 1.331 1.236 1.521 - 1.461 118.57 117.70 120.15 - 115.52 - 122.13 * * * 48 ARG 48 1.305 1.230 1.523 1.514 1.462 120.97 116.63 120.53 110.27 111.71 112.39 122.80 +* * +* 49 SER 49 1.312 1.233 1.540 1.537 1.441 121.53 116.18 120.79 111.81 111.00 110.22 122.99 * * 50 TRP 50 1.314 1.211 1.505 1.555 1.476 122.92 117.40 120.44 108.04 109.36 112.63 122.16 * * * * * 51 THR 51 1.286 1.241 1.538 1.532 1.430 120.23 115.55 121.24 112.14 110.19 110.73 123.19 *** * * *** 52 VAL 52 1.308 1.232 1.527 1.571 1.437 123.08 115.89 121.14 110.27 109.39 111.26 122.95 * * * * 53 ARG 53 1.284 1.212 1.513 1.533 1.432 122.64 118.00 119.61 111.34 105.42 108.05 122.35 *** * ** * *** 54 MET 54 1.289 1.229 1.492 1.542 1.449 121.10 116.96 120.09 110.49 109.38 110.30 122.91 +** +* +** 55 LYS 55 1.309 1.239 1.513 1.525 1.407 119.88 115.25 121.17 110.24 110.62 110.32 123.55 * +** * +** 56 LYS 56 1.300 1.227 1.463 1.530 1.443 122.17 114.17 121.54 110.74 108.58 114.55 124.28 ** +** * ** +** 57 ARG 57 1.247 1.244 1.498 1.538 1.418 122.23 114.84 121.16 111.51 107.99 110.44 123.85 *5.9* * ** * *5.9* 58 GLY 58 1.302 1.247 1.509 - 1.420 121.38 115.30 121.12 - 112.28 - 123.45 +* +* +* 59 GLU 59 1.301 1.230 1.518 1.525 1.446 122.85 116.53 120.64 109.35 110.71 108.86 122.83 ** ** 60 LYS 60 1.315 1.251 1.510 1.518 1.427 121.11 114.97 121.30 109.79 111.84 110.96 123.72 * * +* +* 61 VAL 61 1.307 1.231 1.494 1.554 1.436 123.44 115.70 121.14 109.47 109.02 113.39 123.10 +* * * * +* 62 PHE 62 1.278 1.243 1.497 1.545 1.412 121.63 116.42 120.44 111.91 109.99 111.27 123.08 +*** * ** +*** 63 LEU 63 1.300 1.220 1.480 1.545 1.423 120.04 115.28 119.94 109.94 105.75 114.45 124.69 ** ** +* +* ** * ** 64 THR 64 1.302 1.242 1.587 1.549 1.434 125.14 116.80 121.40 111.33 110.85 105.91 121.80 +* +** * +* * *** *** 65 VAL 65 1.316 1.227 1.533 1.543 1.447 123.08 115.74 121.60 111.36 112.77 111.25 122.65 * * 66 GLY 66 1.298 1.234 1.483 - 1.444 121.17 114.40 121.50 - 109.55 - 124.05 ** +* * ** 67 TRP 67 1.332 1.231 1.520 1.548 1.460 123.63 114.33 121.81 110.78 109.43 109.22 123.81 * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 68 GLU 68 1.306 1.215 1.549 1.532 1.444 123.65 117.32 120.66 111.52 111.50 109.41 121.95 +* * * +* 69 ASN 69 1.324 1.214 1.493 1.530 1.460 121.01 115.93 120.57 111.52 111.76 112.56 123.47 +* * +* 70 PHE 70 1.301 1.245 1.521 1.547 1.438 122.83 115.19 120.96 109.98 108.51 110.28 123.84 ** * ** 71 VAL 71 1.340 1.220 1.514 1.580 1.453 122.60 115.68 121.09 110.34 110.36 112.49 123.23 * * 72 LYS 72 1.312 1.222 1.513 1.530 1.449 121.62 116.59 120.47 111.03 111.30 111.96 122.92 * * 73 ASP 73 1.330 1.224 1.519 1.521 1.480 121.06 116.45 120.83 109.48 113.17 111.06 122.71 * * 74 ASN 74 1.298 1.223 1.536 1.559 1.459 121.01 115.24 121.57 111.91 108.41 108.36 123.11 ** * * ** 75 ASN 75 1.340 1.229 1.527 1.546 1.472 123.38 115.53 121.68 111.78 109.62 111.86 122.67 76 LEU 76 1.303 1.229 1.495 1.522 1.440 121.77 115.08 121.16 109.53 112.10 110.23 123.75 +* * +* 77 GLU 77 1.297 1.241 1.502 1.515 1.431 122.94 115.61 120.32 110.88 109.77 112.44 124.07 ** * * * ** 78 ASP 78 1.311 1.241 1.516 1.537 1.460 122.83 115.08 121.33 111.13 111.64 111.70 123.57 * * 79 GLY 79 1.306 1.234 1.509 - 1.444 122.07 115.19 121.61 - 110.07 - 123.20 +* +* 80 LYS 80 1.308 1.236 1.516 1.529 1.442 122.52 117.46 120.19 111.64 109.06 110.85 122.35 +* +* 81 TYR 81 1.303 1.239 1.493 1.536 1.442 120.44 116.21 120.53 109.55 109.82 111.17 123.26 +* +* +* 82 LEU 82 1.298 1.228 1.495 1.536 1.428 121.33 115.35 120.56 108.93 109.35 111.44 124.09 ** * +* ** 83 GLN 83 1.288 1.237 1.497 1.538 1.427 123.98 115.84 120.50 109.46 105.38 109.16 123.64 +** * +* * ** +** 84 PHE 84 1.283 1.227 1.506 1.537 1.421 122.05 115.56 120.65 111.75 111.65 108.93 123.79 *** +* *** 85 ILE 85 1.317 1.233 1.531 1.562 1.446 121.67 117.29 120.00 107.50 107.07 112.44 122.67 * * 86 TYR 86 1.305 1.235 1.523 1.533 1.461 121.62 117.99 119.73 109.54 108.71 108.82 122.28 +* +* 87 ASP 87 1.329 1.236 1.533 1.539 1.488 119.49 116.07 120.20 109.98 113.29 111.90 123.50 +* * +* 88 ARG 88 1.333 1.240 1.510 1.558 1.492 124.05 114.23 121.35 109.80 110.94 116.76 124.37 * +* * +*** +*** 89 ASP 89 1.301 1.230 1.482 1.554 1.436 126.03 118.50 119.05 108.47 103.26 111.08 122.43 ** ** * * ** * * +** +** 90 ARG 90 1.273 1.232 1.522 1.561 1.427 118.98 113.62 122.79 116.58 113.18 116.05 123.55 **** +* +* +* * * *** *** **** 91 THR 91 1.315 1.234 1.523 1.545 1.421 123.60 116.47 120.67 110.86 105.86 110.47 122.83 +* * +* +* 92 PHE 92 1.299 1.234 1.522 1.532 1.442 121.09 116.53 120.78 109.57 108.12 106.51 122.69 ** * ** ** 93 TYR 93 1.281 1.234 1.503 1.520 1.449 121.21 116.36 120.07 109.49 109.60 111.10 123.55 *** * *** 94 VAL 94 1.311 1.230 1.532 1.551 1.452 121.44 116.91 120.55 107.14 110.49 111.78 122.54 * * 95 ILE 95 1.309 1.216 1.535 1.584 1.452 121.44 117.78 119.99 110.55 107.44 114.29 122.22 * +* * +* +* 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 ----------------------------------------------------------------------------------------------------------------------------------- 96 ILE 96 1.311 1.235 1.521 1.590 1.457 121.48 116.27 120.64 107.99 110.86 112.26 123.08 * +* +* 97 TYR 97 1.316 1.235 1.507 1.533 1.442 121.47 116.54 120.32 108.99 106.98 112.02 123.14 +* +* 98 GLY 98 1.301 1.225 1.493 - 1.430 120.33 116.46 120.34 - 112.16 - 123.18 ** * * ** 99 HIS 99 1.319 1.227 1.513 1.538 1.452 120.80 115.68 121.16 110.53 109.16 111.72 123.16 100 ASN 100 1.304 1.225 1.493 1.539 1.435 121.26 115.59 120.88 110.72 108.75 112.25 123.44 +* +* * * +* 101 MET 101 1.309 1.233 1.517 1.536 1.448 121.67 114.58 121.75 110.24 108.56 110.37 123.66 * * 102 CYS 102 1.308 - 1.516 1.536 1.435 124.44 - - 110.28 107.34 110.88 - +* * +* * +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *5.9* * +** +* +*** ** +* * *** +** +*** +* *5.9* ----------------------------------------------------------------------------------------------------------------------------------- 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 1.247 1.340 1.307 .016 *5.9* +* C-N (Pro) 1.341 .016 5 1.336 1.346 1.341 .003 C-O C-O 1.231 .020 101 1.206 1.257 1.232 .009 * * CA-C CH1E-C (except Gly) 1.525 .021 95 1.463 1.587 1.517 .018 +** +** CH2G*-C (Gly) 1.516 .018 7 1.472 1.523 1.501 .018 ** CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.524 1.532 1.528 .004 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.528 1.590 1.559 .017 +* CH1E-CH2E (the rest) 1.530 .020 75 1.501 1.566 1.536 .012 * +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.388 1.492 1.443 .016 +*** +* NH1-CH2G* (Gly) 1.451 .016 7 1.420 1.461 1.440 .014 +* N-CH1E (Pro) 1.466 .015 5 1.423 1.469 1.451 .017 +** * ------------------------------------------------------------------------------------------------------------- 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 89 113.62 119.25 116.19 1.12 * +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.40 117.70 115.74 1.10 CH1E-C-N (Pro) 116.9 1.5 5 114.34 117.30 116.01 1.01 +* O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.56 124.71 123.05 .72 +* * O-C-N (Pro) 122.0 1.4 5 122.50 123.80 123.06 .47 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.39 126.03 122.01 1.39 +* ** C-NH1-CH2G* (Gly) 120.6 1.7 7 118.57 122.50 121.04 1.19 * * C-N-CH1E (Pro) 122.6 5.0 5 121.37 123.07 122.37 .70 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.51 122.79 120.76 .66 * * CH2G*-C-O (Gly) 120.8 2.1 7 120.15 121.61 120.94 .52 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.54 110.83 110.68 .15 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 107.14 112.14 109.97 1.33 * CH2E-CH1E-C (the rest) 110.1 1.9 75 107.67 116.58 110.60 1.39 * *** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 103.26 114.04 109.88 2.08 +** * NH1-CH2G*-C (Gly) 112.5 2.9 7 109.55 115.52 111.80 1.89 * * N-CH1E-C (Pro) 111.8 2.5 5 108.95 112.47 110.82 1.12 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.68 110.42 110.05 .37 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 105.91 114.29 111.66 1.81 *** +* N-CH1E-CH2E (Pro) 103.0 1.1 5 102.88 104.90 103.74 .65 +* NH1-CH1E-CH2E (the rest) 110.5 1.7 70 106.51 116.76 111.00 1.86 ** +*** ------------------------------------------------------------------------------------------------------------- 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] 80 90.9% Residues in additional allowed regions [a,b,l,p] 7 8.0% 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 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 90.9 83.8 10.0 .7 Inside b. Omega angle st dev 101 4.0 6.0 3.0 -.7 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 2.2 3.1 1.6 -.6 Inside e. H-bond energy st dev 61 .9 .8 .2 .5 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 21 7.7 18.1 6.5 -1.6 BETTER b. Chi-1 trans st dev 28 8.4 19.0 5.3 -2.0 BETTER c. Chi-1 gauche plus st dev 39 6.7 17.5 4.9 -2.2 BETTER d. Chi-1 pooled st dev 88 9.0 18.2 4.8 -1.9 BETTER e. Chi-2 trans st dev 23 4.4 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% 90.9 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 8.7 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .92 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 -.49 Chi1-chi2 distribution -.30 Chi1 only -.04 Chi3 & chi4 .41 Omega -.19 ------ -.22 ===== Main-chain covalent forces:- Main-chain bond lengths -.23 Main-chain bond angles .33 ------ .09 ===== OVERALL AVERAGE -.12 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.