Residue-by-residue listing for refined_18 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 - - 180.5 - - - - - - - - 178.1 - 33.3 - 2 ALA 2 t B - - - - - - - - - - 179.7 - 34.9 - 3 ASP 3 T b - 181.1 - - - - - - - - 177.7 - 31.0 - 4 THR 4 T a - - -52.6 - - - - - - - 177.3 -2.2 35.6 - 5 GLY 5 t - - - - - - - - - - - 178.3 -.7 - - +* +* 6 GLU 6 b 53.9 - - 180.0 - - - - - - 181.7 - 32.8 - 7 VAL 7 E B - - -66.7 - - - - - - - 184.2 -3.3 31.6 - +* +* 8 GLN 8 E B - 172.7 - - - - - - - - 178.1 - 33.9 - 9 PHE 9 E B - 183.9 - - - - - - - - 182.4 -2.1 34.8 - 10 MET 10 E B 54.2 - - 178.7 - - - - - - 180.3 - 34.7 - 11 LYS 11 E B 76.8 - - - - - - - - - 176.8 -1.2 31.2 - * * 12 PRO 12 - - - - - -48.7 - - - - - 174.6 - 38.2 - * * * 13 PHE 13 B - 174.9 - - - - - - - - 175.7 - 35.8 - 14 ILE 14 t B - - -58.8 177.9 - - - - - - 187.8 - 34.3 - * * 15 SER 15 T A - 185.7 - - - - - - - - 179.5 -.5 33.2 - +* +* 16 GLU 16 T A - - -57.7 181.9 - - - - - - 182.0 - 34.2 - 17 LYS 17 T A - 180.4 - 183.5 - - - - - - 183.8 -.8 34.5 - +* +* 18 SER 18 T A - - -50.5 - - - - - - - 169.9 -3.7 33.3 - * +* ** ** 19 SER 19 T A - 180.5 - - - - - - - - 181.6 - 35.2 - Residue-by-residue listing for refined_18 Page 2 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 20 LYS 20 T a - - -59.6 175.6 - - - - - - 187.4 -1.6 35.6 - * * 21 SER 21 t B 50.4 - - - - - - - - - 176.2 -2.6 36.2 - 22 LEU 22 E B - - -70.9 181.4 - - - - - - 175.8 -1.4 33.3 - 23 GLU 23 E B 61.8 - - 173.3 - - - - - - 180.6 - 33.8 - 24 ILE 24 E B - - -60.3 - - - - - - - 177.7 -2.0 34.6 - 25 PRO 25 h - - - - - -57.9 - - - - - 181.5 - 39.2 - +* +* 26 LEU 26 H A - - -65.9 - - -58.5 -38.3 - - - 181.3 - 33.5 - 27 GLY 27 H - - - - - - -60.4 -28.2 - - - 181.2 - - - 28 PHE 28 H A - 185.2 - - - -85.7 -25.7 - - - 178.3 -1.2 33.4 - +* * * +* 29 ASN 29 H A - 176.8 - - - -69.4 -45.8 - - - 180.5 -1.2 33.7 - * * 30 GLU 30 h A 57.0 - - 181.1 - - - - - - 181.4 -2.2 33.4 - 31 TYR 31 T A - 180.7 - - - - - - - - 179.6 - 33.9 - 32 PHE 32 t b 65.4 - - - - - - - - - 172.5 -.9 32.7 - * +* +* 33 PRO 33 - - - - - -82.6 - - - - - 181.1 - 38.3 - +* * +* 34 ALA 34 B - - - - - - - - - - 172.3 - 35.4 - * * 35 PRO 35 - - - - - -58.5 - - - - - 187.2 - 39.0 - * * * 36 PHE 36 B 56.3 - - - - - - - - - 180.8 - 30.6 - 37 PRO 37 - - - - - -74.9 - - - - - 174.3 - 39.1 - * * 38 ILE 38 S A - - -55.6 - - - - - - - 178.7 - 35.2 - 39 THR 39 B 50.9 - - - - - - - - - 174.7 - 35.2 - 40 VAL 40 E B - - -62.4 - - - - - - - 183.4 -3.0 33.0 - * * 41 ASP 41 E B - - -62.3 - - - - - - - 179.6 -1.2 32.5 - * * 42 LEU 42 E B - - -54.4 180.1 - - - - - - 181.7 -3.0 36.3 - * * 43 LEU 43 E B - - -65.7 - - - - - - - 176.6 -3.5 32.9 - +* +* 44 ASP 44 e B - 177.2 - - - - - - - - 178.8 -2.4 36.1 - 45 TYR 45 T A - - -58.1 - - - - - - - 182.3 - 35.9 - 46 SER 46 T A - - -53.3 - - - - - - - 180.9 - 34.9 - 47 GLY 47 t - - - - - - - - - - - 178.5 -2.3 - - 48 ARG 48 e B - - -65.9 - - - - - - - 179.7 - 34.5 - 49 SER 49 E B 53.0 - - - - - - - - - 175.7 - 34.3 - 50 TRP 50 E B - - -61.5 - - - - - - - 178.7 -2.9 34.3 - * * 51 THR 51 E B - - -56.1 - - - - - - - 181.2 - 34.2 - 52 VAL 52 E B 59.7 - - - - - - - - - 179.6 -3.0 33.4 - * * 53 ARG 53 E B - - -71.7 176.5 - - - - - - 186.0 -.6 34.2 - * +* +* 54 MET 54 E B - 171.1 - 185.7 - - - - - - 179.0 -.6 36.6 - +* +* 55 LYS 55 E B - - -65.7 - - - - - - - 173.4 -2.1 35.2 - * * 56 LYS 56 E B - - -54.6 214.1 - - - - - - 188.0 - 33.1 - +* * +* Residue-by-residue listing for refined_18 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 - - -62.5 173.8 - - - - - - 177.8 -3.2 35.2 - +* +* 58 GLY 58 T - - - - - - - - - - - 181.8 -.5 - - ** ** 59 GLU 59 T A - - -58.6 178.1 - - - - - - 182.6 -.9 35.4 - +* +* 60 LYS 60 E B - - -61.8 183.7 - - - - - - 173.0 -1.7 35.6 - * * 61 VAL 61 E B - 182.2 - - - - - - - - 179.1 -.5 34.7 - ** ** 62 PHE 62 E B - 188.1 - - - - - - - - 176.4 -2.6 35.2 - 63 LEU 63 E B - - -66.8 - - - - - - - 186.0 -2.3 31.5 - * * 64 THR 64 E b 49.8 - - - - - - - - - 186.4 -1.2 33.3 - * * * 65 VAL 65 T B - 183.0 - - - - - - - - 186.6 - 31.8 - * * 66 GLY 66 T - - - - - - - - - - - 172.7 -.6 - - * +* +* 67 TRP 67 h A - 165.0 - - - - - - - - 184.1 -1.5 35.4 - * * 68 GLU 68 H A 50.7 - - - - -63.5 -26.6 - - - 176.4 - 27.3 - * +* +* 69 ASN 69 H A - - -67.4 - - -56.1 -38.0 - - - 184.2 -1.3 36.2 - 70 PHE 70 H A - 186.7 - - - -74.1 -49.0 - - - 184.1 -1.2 35.6 - * * 71 VAL 71 H A 73.3 - - - - -67.5 -40.7 - - - 177.7 -1.5 32.6 - 72 LYS 72 H A 57.4 - - 168.7 - -70.4 -38.8 - - - 184.1 -3.0 31.6 - * * 73 ASP 73 H A - 181.9 - - - -74.6 -38.1 - - - 179.1 -1.9 31.3 - 74 ASN 74 H A - - -61.3 - - -86.1 -20.7 - - - 183.9 -2.8 34.2 - +* +* * +* 75 ASN 75 h l - 182.6 - - - - - - - - 183.6 -1.5 31.9 - 76 LEU 76 t B 50.1 - - - - - - - - - 186.0 -.8 30.4 - * +* +* 77 GLU 77 t B 58.2 - - 174.6 - - - - - - 174.7 - 35.9 - 78 ASP 78 T B 58.9 - - - - - - - - - 186.0 - 33.8 - * * 79 GLY 79 T - - - - - - - - - - - 175.2 - - - 80 LYS 80 t B - - -52.0 179.6 - - - - - - 189.8 -1.2 35.5 - +* * +* 81 TYR 81 E B - - -58.4 - - - - - - - 187.1 -2.6 32.6 - * * 82 LEU 82 E B 49.3 - - - - - - - - - 181.1 -.6 31.5 - +* +* 83 GLN 83 E B 56.1 - - 183.7 - - - - - - 180.4 -2.5 34.2 - 84 PHE 84 E B - - -58.6 - - - - - - - 175.1 -2.8 35.7 - * * 85 ILE 85 E B - - -52.6 180.1 - - - - - - 179.5 -3.1 34.8 - * * 86 TYR 86 E B 62.8 - - - - - - - - - 176.4 -3.2 32.8 - +* +* 87 ASP 87 e a 53.5 - - - - - - - - - 173.3 -.6 31.0 - * +* +* 88 ARG 88 S a - 197.4 - - - - - - - - 185.3 - 34.9 - 89 ASP 89 S b - 186.3 - - - - - - - - 179.9 - 36.5 - 90 ARG 90 e A - - -75.5 - - - - - - - 180.8 - 34.1 - Residue-by-residue listing for refined_18 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 ----------------------------------------------------------------------------------------------------------------------------------- 91 THR 91 E B - - -54.4 - - - - - - - 183.2 - 36.0 - 92 PHE 92 E B - - -58.6 - - - - - - - 173.9 -2.1 35.8 - * * 93 TYR 93 E B - - -69.1 - - - - - - - 185.2 -2.8 32.8 - * * 94 VAL 94 E B - - -62.3 - - - - - - - 171.7 -3.0 33.8 - * * * 95 ILE 95 E B - - -57.5 180.4 - - - - - - 181.9 -2.2 34.1 - 96 ILE 96 E B - - -54.5 174.7 - - - - - - 177.8 - 35.8 - 97 TYR 97 E B 67.9 - - - - - - - - - 182.0 -3.1 31.1 - * * 98 GLY 98 - - - - - - - - - - - 178.5 -.6 - - +* +* 99 HIS 99 b - - -58.5 - - - - - - - 187.4 - 32.9 - * * 100 ASN 100 b - - -59.3 - - - - - - - 176.6 -1.4 34.0 - 101 MET 101 b - - -62.8 178.3 - - - - - - 181.4 -1.2 31.8 - * * 102 CYS 102 - - 181.5 - - - - - - - - - -1.3 34.4 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: * * +* +* +* +* +* ** +* ** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 57.7 181.1 -60.5 180.2 -64.5 -69.7 -35.4 - - - 180.1 -1.9 34.2 Standard deviations: 7.5 6.5 5.8 8.2 13.8 10.0 8.9 - - - 4.2 .9 2.0 Numbers of values: 23 23 42 24 5 11 11 0 0 0 101 62 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_18 Page 5 ---------------------------------------- M A I N C H A I N B O N D L E N G T H S A N D B O N D A N G L E S ..................................... Small molecule data ......................................... <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N --------------------------------------------------------------------------------------------------- Any - 1.231 - - - - - - - - - - ( .020) Pro 1.341 - - - 1.466 122.60 116.90 - - 111.80 103.00 122.00 ( .016) ( .015) ( 5.00) ( 1.50) ( 2.50) ( 1.10) ( 1.40) Except Pro 1.329 - - - - - - - - - - 123.00 ( .014) ( 1.60) Gly - - 1.516 - 1.451 120.60 116.40 120.80 - 112.50 - - ( .018) ( .016) ( 1.70) ( 2.10) ( 2.10) ( 2.90) Except Gly - - 1.525 - - - - 120.80 - - - - ( .021) ( 1.70) Ala - - - 1.521 - - - - 110.50 - 110.40 - ( .033) ( 1.50) ( 1.50) Ile,Thr,Val - - - 1.540 - - - - 109.10 - 111.50 - ( .027) ( 2.20) ( 1.70) Except Gly,Pro - - - - 1.458 121.70 116.20 - - 111.20 - - ( .019) ( 1.80) ( 2.00) ( 2.80) The rest - - - 1.530 - - - - 110.10 - 110.50 - ( .020) ( 1.90) ( 1.70) Note. The table above shows the mean values obtained from small molecule data by Engh & Huber (1991). The values shown in brackets are standard deviations ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 1 MET 1 - 1.240 1.526 1.536 1.469 - 116.44 120.46 110.84 110.72 111.10 123.10 2 ALA 2 1.330 1.243 1.512 1.519 1.450 122.31 116.81 120.35 109.76 110.06 110.05 122.84 3 ASP 3 1.316 1.235 1.513 1.538 1.443 120.60 113.83 122.47 112.34 110.60 113.10 123.40 * * +* +* 4 THR 4 1.291 1.237 1.515 1.549 1.420 123.36 114.73 121.25 109.94 107.04 110.24 123.96 +** +* * +** 5 GLY 5 1.318 1.241 1.503 - 1.435 122.21 115.19 120.92 - 112.75 - 123.88 * * 6 GLU 6 1.294 1.235 1.516 1.548 1.432 123.69 116.17 121.31 112.42 108.55 111.35 122.44 ** * * * ** 7 VAL 7 1.291 1.231 1.508 1.554 1.433 121.27 115.06 121.55 111.55 110.99 113.12 123.38 +** * * +** 8 GLN 8 1.285 1.241 1.505 1.552 1.425 122.84 115.97 120.72 113.80 110.35 108.02 123.29 *** * +* +* * *** 9 PHE 9 1.304 1.226 1.512 1.541 1.434 121.65 116.36 120.47 110.83 108.36 110.08 123.14 +* * * +* 10 MET 10 1.297 1.227 1.496 1.545 1.444 122.55 117.53 119.88 110.54 109.06 110.27 122.57 ** * ** 11 LYS 11 1.315 1.246 1.532 1.577 1.434 119.67 117.49 119.75 112.87 111.22 112.36 122.74 ** * * * * ** 12 PRO 12 1.342 1.251 1.544 1.523 1.471 124.18 114.19 122.31 110.17 114.82 103.49 123.32 +* * +* Residue-by-residue listing for refined_18 Page 6 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 13 PHE 13 1.298 1.234 1.519 1.558 1.432 124.71 117.74 119.78 109.99 106.78 109.87 122.43 ** * * +* +* ** 14 ILE 14 1.313 1.210 1.505 1.551 1.440 120.37 117.29 119.65 110.29 107.17 111.76 123.05 * * * * 15 SER 15 1.323 1.224 1.542 1.541 1.467 122.68 116.59 120.93 111.54 112.43 109.90 122.45 16 GLU 16 1.315 1.229 1.529 1.523 1.445 121.79 116.78 120.59 110.54 110.91 110.04 122.59 * * 17 LYS 17 1.330 1.242 1.519 1.544 1.460 120.85 115.36 121.67 109.89 109.86 110.85 122.91 18 SER 18 1.309 1.215 1.517 1.508 1.432 122.46 116.07 120.90 111.90 111.63 109.65 123.03 * * * * 19 SER 19 1.313 1.233 1.538 1.543 1.436 121.38 115.41 121.74 110.42 107.42 109.97 122.86 * * * * 20 LYS 20 1.339 1.227 1.530 1.529 1.445 122.01 117.58 119.86 108.72 112.15 109.60 122.56 21 SER 21 1.330 1.225 1.543 1.525 1.453 120.40 116.69 121.00 109.58 113.68 107.23 122.30 +* +* 22 LEU 22 1.317 1.238 1.497 1.536 1.466 121.43 115.24 120.83 108.00 111.58 113.76 123.92 * * +* +* 23 GLU 23 1.309 1.241 1.530 1.543 1.426 122.20 116.73 120.78 111.21 108.34 111.08 122.41 * +* * +* 24 ILE 24 1.300 1.240 1.531 1.547 1.444 121.25 117.35 120.15 109.78 110.61 110.60 122.48 ** ** 25 PRO 25 1.355 1.246 1.536 1.536 1.467 123.14 116.09 120.69 109.35 111.93 103.73 123.19 26 LEU 26 1.332 1.234 1.519 1.554 1.479 122.56 115.56 121.00 108.95 111.12 112.65 123.40 * * * * 27 GLY 27 1.327 1.229 1.520 - 1.452 122.00 116.86 120.55 - 113.27 - 122.56 28 PHE 28 1.320 1.226 1.529 1.536 1.449 120.89 116.29 121.15 111.76 110.07 110.41 122.53 29 ASN 29 1.325 1.232 1.511 1.539 1.463 121.22 115.42 121.08 110.27 110.10 111.46 123.48 30 GLU 30 1.312 1.225 1.531 1.526 1.456 122.79 116.54 120.75 110.89 111.80 110.48 122.71 * * 31 TYR 31 1.329 1.238 1.533 1.549 1.458 121.86 116.94 120.47 110.92 110.76 110.34 122.57 32 PHE 32 1.328 1.234 1.541 1.568 1.454 120.82 118.52 120.97 111.27 111.82 111.39 120.35 +* * +* +* 33 PRO 33 1.334 1.240 1.507 1.521 1.436 122.06 114.18 121.90 110.21 111.09 104.57 123.92 +* +* * * +* 34 ALA 34 1.271 1.241 1.502 1.533 1.426 124.06 119.40 118.50 110.46 106.65 109.90 122.10 **** * +* * +* * +* **** 35 PRO 35 1.342 1.260 1.519 1.523 1.451 121.09 116.47 120.26 109.86 107.80 104.23 123.28 * +* * +* 36 PHE 36 1.304 1.235 1.518 1.534 1.402 121.78 115.96 121.23 113.73 112.61 111.42 122.75 +* +** +* +** 37 PRO 37 1.329 1.230 1.520 1.531 1.451 123.24 115.88 121.31 110.09 112.35 103.21 122.75 38 ILE 38 1.298 1.238 1.518 1.557 1.434 121.08 114.54 121.79 109.49 106.71 111.27 123.63 ** * +* ** 39 THR 39 1.317 1.246 1.528 1.555 1.431 123.41 116.03 120.49 109.08 109.90 110.88 123.47 * * 40 VAL 40 1.311 1.245 1.511 1.568 1.452 123.56 117.53 119.89 109.97 107.50 114.00 122.57 * * * * * * 41 ASP 41 1.300 1.240 1.494 1.532 1.445 120.11 114.87 121.52 110.69 111.86 112.16 123.61 ** * ** 42 LEU 42 1.298 1.225 1.503 1.524 1.433 122.81 116.80 120.29 108.93 107.80 109.60 122.89 ** * * * ** 43 LEU 43 1.291 1.232 1.514 1.556 1.436 121.20 114.87 121.36 110.01 111.68 112.59 123.77 +** * * * +** 44 ASP 44 1.300 1.234 1.512 1.549 1.453 123.45 116.17 120.09 108.82 108.38 109.96 123.73 ** * ** Residue-by-residue listing for refined_18 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 ----------------------------------------------------------------------------------------------------------------------------------- 45 TYR 45 1.321 1.223 1.528 1.527 1.466 123.80 116.00 120.94 107.21 110.78 110.86 123.04 * +* +* 46 SER 46 1.324 1.234 1.548 1.524 1.458 122.74 116.77 120.97 110.34 112.12 108.67 122.26 * * * 47 GLY 47 1.324 1.226 1.501 - 1.441 120.85 115.78 121.10 - 111.41 - 123.12 48 ARG 48 1.311 1.228 1.493 1.519 1.436 121.47 116.20 120.34 109.67 109.14 111.15 123.45 * +* * +* 49 SER 49 1.288 1.241 1.512 1.535 1.419 121.20 115.83 120.73 111.36 110.57 109.56 123.41 +** ** +** 50 TRP 50 1.296 1.230 1.503 1.540 1.453 122.31 116.64 120.27 109.34 109.26 111.88 123.08 ** * ** 51 THR 51 1.294 1.241 1.531 1.542 1.429 120.88 115.79 121.01 110.57 109.29 110.89 123.19 +** +* +** 52 VAL 52 1.306 1.233 1.529 1.575 1.439 122.79 116.27 120.78 111.07 109.54 111.76 122.94 +* * +* 53 ARG 53 1.294 1.212 1.508 1.529 1.430 122.73 115.36 121.10 112.79 109.00 108.65 123.52 ** * * * ** 54 MET 54 1.306 1.213 1.508 1.536 1.454 123.61 116.99 120.16 108.91 109.87 108.68 122.85 +* * * +* 55 LYS 55 1.311 1.240 1.510 1.563 1.441 121.86 117.71 119.82 107.78 108.67 112.54 122.47 * +* * * +* 56 LYS 56 1.319 1.234 1.498 1.528 1.420 119.55 115.93 120.69 110.39 106.53 113.49 123.37 * ** * +* +* ** 57 ARG 57 1.283 1.234 1.509 1.532 1.435 122.48 116.02 120.67 109.87 110.62 109.62 123.27 *** * *** 58 GLY 58 1.306 1.236 1.502 - 1.434 120.78 115.80 120.60 - 112.46 - 123.61 +* * +* 59 GLU 59 1.310 1.228 1.512 1.526 1.449 122.13 116.56 120.88 109.19 110.33 109.88 122.57 * * 60 LYS 60 1.317 1.228 1.506 1.526 1.428 121.08 115.66 121.30 108.27 111.19 110.46 123.05 +* +* 61 VAL 61 1.299 1.240 1.500 1.559 1.428 121.46 117.15 120.28 108.90 106.16 113.01 122.54 ** * +* +* ** 62 PHE 62 1.280 1.243 1.498 1.540 1.410 119.83 116.34 120.38 111.55 107.71 109.06 123.25 +*** * +** * * +*** 63 LEU 63 1.299 1.221 1.481 1.552 1.433 120.41 115.21 120.62 111.50 107.96 114.51 124.15 ** ** * * * ** ** 64 THR 64 1.287 1.252 1.539 1.536 1.414 123.39 116.27 120.91 112.50 112.44 109.04 122.81 *** * ** +* * *** 65 VAL 65 1.326 1.231 1.513 1.554 1.447 121.47 113.94 121.68 111.20 110.54 113.25 124.38 * * * 66 GLY 66 1.293 1.224 1.484 - 1.431 123.71 113.61 122.17 - 107.17 - 124.20 +** +* * +* * +* +** 67 TRP 67 1.334 1.237 1.522 1.549 1.453 123.90 115.57 121.46 110.51 110.17 108.86 122.91 * * 68 GLU 68 1.311 1.209 1.527 1.540 1.429 121.15 116.84 119.80 115.32 113.86 113.14 123.28 * * * +** +* +** 69 ASN 69 1.342 1.209 1.508 1.551 1.486 123.54 114.81 121.46 107.16 110.14 110.95 123.71 * * * * +* +* 70 PHE 70 1.291 1.232 1.516 1.537 1.428 124.01 115.75 120.97 110.89 109.50 108.50 123.22 +** +* * * +** 71 VAL 71 1.330 1.227 1.515 1.565 1.453 121.31 116.21 120.59 110.86 110.41 112.65 123.19 72 LYS 72 1.326 1.227 1.511 1.552 1.455 120.55 117.27 120.09 109.78 111.75 114.37 122.64 * ** ** Residue-by-residue listing for refined_18 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 1.329 1.233 1.524 1.530 1.467 119.26 117.06 120.60 111.92 112.55 112.00 122.33 * * 74 ASN 74 1.315 1.233 1.515 1.539 1.463 120.16 115.74 120.35 108.80 110.89 111.93 123.87 75 ASN 75 1.326 1.246 1.535 1.542 1.479 124.16 116.41 121.38 110.85 111.43 112.76 122.19 * * * * 76 LEU 76 1.303 1.232 1.518 1.555 1.442 121.16 115.85 120.58 113.92 112.73 111.42 123.57 +* * ** ** 77 GLU 77 1.313 1.237 1.514 1.524 1.446 122.81 114.90 120.96 108.05 110.84 110.16 124.14 * * * 78 ASP 78 1.314 1.230 1.511 1.527 1.453 123.37 115.84 120.97 110.67 109.17 111.17 123.17 * * 79 GLY 79 1.295 1.235 1.493 - 1.443 121.29 113.89 122.08 - 108.13 - 124.03 ** * * +* ** 80 LYS 80 1.305 1.237 1.505 1.531 1.424 124.08 117.80 119.77 112.07 104.50 108.63 122.42 +* +* * * ** * ** 81 TYR 81 1.299 1.222 1.483 1.534 1.440 119.87 116.06 120.95 111.88 111.26 111.16 122.98 ** +* * ** 82 LEU 82 1.289 1.245 1.505 1.542 1.414 120.86 114.43 121.42 114.33 112.73 109.77 124.12 +** ** ** +** 83 GLN 83 1.291 1.240 1.510 1.529 1.428 123.71 115.77 120.45 111.21 109.88 109.97 123.75 +** +* * +** 84 PHE 84 1.300 1.236 1.507 1.536 1.437 122.52 116.79 120.22 108.31 108.96 110.93 122.96 ** * ** 85 ILE 85 1.298 1.238 1.504 1.543 1.436 121.27 116.66 120.44 108.19 107.74 112.77 122.87 ** * * * ** 86 TYR 86 1.290 1.226 1.505 1.545 1.437 120.64 116.31 120.65 111.21 110.54 111.90 123.02 +** * +** 87 ASP 87 1.298 1.230 1.531 1.552 1.441 120.99 117.12 120.36 113.76 110.15 111.87 122.51 ** * +* ** 88 ARG 88 1.311 1.241 1.539 1.549 1.451 122.19 114.69 122.05 110.54 106.79 110.36 123.21 * +* +* 89 ASP 89 1.319 1.222 1.539 1.559 1.429 123.98 116.97 120.27 111.46 107.50 107.22 122.74 * +* * * +* +* 90 ARG 90 1.295 1.228 1.514 1.545 1.470 123.46 115.95 121.09 108.63 110.16 112.49 122.93 ** * ** 91 THR 91 1.303 1.244 1.528 1.544 1.420 121.28 116.14 120.65 109.95 108.08 109.19 123.20 +* ** * * ** 92 PHE 92 1.316 1.225 1.507 1.543 1.444 121.61 116.53 120.42 108.29 109.91 110.59 123.03 93 TYR 93 1.296 1.230 1.502 1.530 1.442 121.66 116.33 120.54 111.76 108.83 111.82 123.11 ** * ** 94 VAL 94 1.297 1.239 1.518 1.558 1.436 121.58 115.06 121.51 109.16 113.08 111.75 123.41 ** * ** 95 ILE 95 1.309 1.240 1.511 1.552 1.444 122.83 116.33 120.57 108.72 107.13 113.53 123.07 * * * * 96 ILE 96 1.293 1.233 1.509 1.551 1.440 121.85 117.18 120.32 108.96 108.81 110.33 122.49 +** +** 97 TYR 97 1.301 1.248 1.507 1.559 1.422 119.83 115.50 121.22 112.49 108.69 113.80 123.25 +* * +* * * +* +* 98 GLY 98 1.283 1.237 1.476 - 1.409 120.64 116.05 120.58 - 110.38 - 123.35 *** ** +** *** 99 HIS 99 1.291 1.238 1.507 1.542 1.427 121.23 114.75 121.46 112.43 107.24 111.66 123.67 +** +* * * +** 100 ASN 100 1.317 1.231 1.497 1.544 1.446 122.68 116.41 120.97 109.35 111.52 111.71 122.59 * * Residue-by-residue listing for refined_18 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 MET 101 1.299 1.232 1.506 1.533 1.430 120.58 114.34 121.66 112.34 109.20 112.54 123.80 ** * * * ** 102 CYS 102 1.304 - 1.512 1.549 1.429 123.76 - - 111.35 107.11 110.54 - +* +* * * +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * ** ** +** +* +* * +** ** ** +* **** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_18 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 1.271 1.342 1.308 .015 **** +* C-N (Pro) 1.341 .016 5 1.329 1.355 1.340 .009 C-O C-O 1.231 .020 101 1.209 1.260 1.233 .009 * * CA-C CH1E-C (except Gly) 1.525 .021 95 1.481 1.548 1.516 .014 ** * CH2G*-C (Gly) 1.516 .018 7 1.476 1.520 1.497 .013 ** * CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.519 1.533 1.526 .007 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.536 1.575 1.553 .009 * CH1E-CH2E (the rest) 1.530 .020 75 1.508 1.577 1.539 .012 * ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.402 1.486 1.441 .016 +** * NH1-CH2G* (Gly) 1.451 .016 7 1.409 1.452 1.435 .012 +** * N-CH1E (Pro) 1.466 .015 5 1.436 1.471 1.455 .012 +* ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_18 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 89 113.83 119.40 116.19 .99 * +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 113.61 116.86 115.31 1.09 * CH1E-C-N (Pro) 116.9 1.5 5 114.18 116.47 115.36 .98 +* * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.35 124.38 123.07 .59 +* O-C-N (Pro) 122.0 1.4 5 122.75 123.92 123.29 .38 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 119.26 124.71 121.96 1.27 * +* C-NH1-CH2G* (Gly) 120.6 1.7 7 120.64 123.71 121.64 1.02 +* C-N-CH1E (Pro) 122.6 5.0 5 121.09 124.18 122.74 1.07 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.50 122.47 120.78 .64 * CH2G*-C-O (Gly) 120.8 2.1 7 120.55 122.17 121.14 .65 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 109.76 110.46 110.11 .35 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.19 112.50 110.01 1.09 +* CH2E-CH1E-C (the rest) 110.1 1.9 75 107.16 115.32 110.65 1.69 +* +** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.50 113.86 109.81 1.91 ** NH1-CH2G*-C (Gly) 112.5 2.9 7 107.17 113.27 110.80 2.19 +* N-CH1E-C (Pro) 111.8 2.5 5 107.80 114.82 111.60 2.27 +* * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.90 110.05 109.98 .08 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 109.04 114.00 111.67 1.43 * * N-CH1E-CH2E (Pro) 103.0 1.1 5 103.21 104.57 103.85 .49 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.22 114.51 110.88 1.59 +* ** ------------------------------------------------------------------------------------------------------------- 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_18 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] 74 84.1% Residues in additional allowed regions [a,b,l,p] 14 15.9% Residues in generously allowed regions [~a,~b,~l,~p] 0 .0% 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 84.1 83.8 10.0 .0 Inside b. Omega angle st dev 101 4.2 6.0 3.0 -.6 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 2.0 3.1 1.6 -.7 Inside e. H-bond energy st dev 62 .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 23 7.5 18.1 6.5 -1.6 BETTER b. Chi-1 trans st dev 23 6.5 19.0 5.3 -2.4 BETTER c. Chi-1 gauche plus st dev 42 5.8 17.5 4.9 -2.4 BETTER d. Chi-1 pooled st dev 88 8.5 18.2 4.8 -2.0 BETTER e. Chi-2 trans st dev 24 8.2 20.4 5.0 -2.4 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% 84.1 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 8.5 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .95 3 Residue-by-residue listing for refined_18 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.55 Chi1-chi2 distribution -.22 Chi1 only -.15 Chi3 & chi4 .33 Omega -.22 ------ -.25 ===== Main-chain covalent forces:- Main-chain bond lengths -.18 Main-chain bond angles .36 ------ .13 ===== OVERALL AVERAGE -.12 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.