Residue-by-residue listing for refined_9 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 - - - -62.3 180.0 - - - - - - 180.3 - 33.7 - 2 ALA 2 B - - - - - - - - - - 179.6 - 34.6 - 3 ASP 3 B 62.2 - - - - - - - - - 179.4 - 32.5 - 4 THR 4 a - - -53.9 - - - - - - - 178.0 - 35.5 - 5 GLY 5 - - - - - - - - - - - 177.6 - - - 6 GLU 6 B 53.4 - - 177.2 - - - - - - 183.1 - 31.9 - 7 VAL 7 E B - - -60.1 - - - - - - - 178.4 -2.8 32.8 - * * 8 GLN 8 E B - - -59.4 - - - - - - - 179.6 - 34.6 - 9 PHE 9 E B - 191.3 - - - - - - - - 183.3 -1.6 34.7 - 10 MET 10 E B - - -63.3 175.6 - - - - - - 173.1 - 35.8 - * * 11 LYS 11 E B - - -69.9 182.8 - - - - - - 166.3 -2.2 34.8 - ** ** 12 PRO 12 E - - - - - -81.0 - - - - - 182.9 - 39.5 - * +* +* 13 PHE 13 e B 54.3 - - - - - - - - - 183.2 -1.4 29.9 - * * 14 ILE 14 t B - - -56.1 - - - - - - - 185.9 - 35.8 - * * 15 SER 15 T A 51.5 - - - - - - - - - 176.7 -.6 31.1 - +* +* 16 GLU 16 T A - 184.1 - 182.6 - - - - - - 180.2 - 34.5 - 17 LYS 17 T a - - -71.7 - - - - - - - 185.4 -2.7 33.3 - 18 SER 18 T A 58.8 - - - - - - - - - 178.6 -3.2 33.7 - +* +* 19 SER 19 T A 50.7 - - - - - - - - - 178.4 - 33.3 - 20 LYS 20 T a - - -61.4 184.7 - - - - - - 185.1 -2.6 32.9 - Residue-by-residue listing for refined_9 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 53.9 - - - - - - - - - 174.9 -3.0 35.8 - * * 22 LEU 22 E B - 186.6 - - - - - - - - 182.9 -1.7 32.8 - 23 GLU 23 E B - 180.2 - - - - - - - - 182.3 -.6 34.3 - +* +* 24 ILE 24 E B - - -64.4 178.3 - - - - - - 181.2 -1.7 33.8 - 25 PRO 25 h - - - - - -62.0 - - - - - 181.3 - 38.5 - * * 26 LEU 26 H A - - -60.2 177.4 - -58.4 -40.9 - - - 179.9 - 34.3 - 27 GLY 27 H - - - - - - -69.2 -33.4 - - - 180.9 - - - 28 PHE 28 H A - 186.2 - - - -79.4 -28.6 - - - 175.4 - 33.3 - * * 29 ASN 29 H A - 175.9 - - - -61.2 -28.0 - - - 183.3 -2.4 35.0 - * * 30 GLU 30 h A - 189.2 - 185.7 - - - - - - 178.3 -.9 33.3 - +* +* 31 TYR 31 T A - - -64.9 - - - - - - - 179.9 -1.4 32.7 - 32 PHE 32 t B - - -63.2 - - - - - - - 180.1 -1.1 34.6 - * * 33 PRO 33 - - - - - -72.5 - - - - - 178.2 - 39.0 - * * 34 ALA 34 S A - - - - - - - - - - 174.8 - 31.9 - 35 PRO 35 S - - - - - -47.9 - - - - - 185.5 - 38.8 - +* * +* 36 PHE 36 B - 179.7 - - - - - - - - 175.1 - 34.1 - 37 PRO 37 - - - - - -93.9 - - - - - 180.1 - 39.2 - +** +* +** 38 ILE 38 e A - - -60.3 - - - - - - - 183.4 - 34.1 - 39 THR 39 E B 51.7 - - - - - - - - - 178.2 - 33.8 - 40 VAL 40 E B 63.3 - - - - - - - - - 184.0 -3.5 34.5 - ** ** 41 ASP 41 E B - - -63.7 - - - - - - - 177.5 -1.6 33.9 - 42 LEU 42 E B - - -59.4 184.4 - - - - - - 174.9 -1.2 34.3 - * * 43 LEU 43 E B - - -68.3 - - - - - - - 196.0 -3.0 32.6 - +** * +** 44 ASP 44 B 69.8 - - - - - - - - - 167.1 - 37.5 - ** * ** 45 TYR 45 S b - 176.7 - - - - - - - - 179.5 - 33.3 - 46 SER 46 S a - 182.6 - - - - - - - - 180.9 - 35.0 - 47 GLY 47 S - - - - - - - - - - - 180.6 - - - 48 ARG 48 B - - -64.4 - - - - - - - 176.6 - 35.3 - 49 SER 49 B 55.8 - - - - - - - - - 183.1 - 33.0 - 50 TRP 50 E B - - -56.5 - - - - - - - 175.1 -.5 36.0 - ** ** 51 THR 51 E B - - -55.9 - - - - - - - 190.1 - 35.0 - +* +* 52 VAL 52 E B - 184.6 - - - - - - - - 173.6 -1.8 35.4 - * * 53 ARG 53 E B - - -66.0 185.5 - - - - - - 182.0 -2.7 32.0 - 54 MET 54 E B - 177.4 - - - - - - - - 179.9 -.9 35.6 - * * 55 LYS 55 E B - - -68.0 - - - - - - - 179.3 -2.2 31.6 - 56 LYS 56 E B - - -51.3 - - - - - - - 176.2 - 38.2 - * * * 57 ARG 57 E B - - -60.7 183.8 - - - - - - 181.7 -2.2 33.3 - Residue-by-residue listing for refined_9 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 ----------------------------------------------------------------------------------------------------------------------------------- 58 GLY 58 T - - - - - - - - - - - 181.4 -.6 - - +* +* 59 GLU 59 T A 59.1 - - 187.8 - - - - - - 185.4 - 34.6 - 60 LYS 60 E B - 176.1 - 170.9 - - - - - - 180.5 -1.2 32.2 - * * 61 VAL 61 E B - 183.7 - - - - - - - - 177.9 -1.0 35.4 - * * 62 PHE 62 E B - - -63.4 - - - - - - - 179.2 -2.7 33.6 - 63 LEU 63 E B - 196.5 - - - - - - - - 191.4 -1.6 36.2 - +* +* 64 THR 64 e a 57.4 - - - - - - - - - 183.8 -1.4 32.8 - 65 VAL 65 T B - - -63.9 - - - - - - - 186.6 - 31.4 - * * 66 GLY 66 h - - - - - - - - - - - 174.8 - - - 67 TRP 67 H A - 172.0 - - - -63.7 -32.0 - - - 179.6 -.9 34.9 - +* +* 68 GLU 68 H A - 174.9 - - - -65.3 -34.3 - - - 175.7 -1.1 32.2 - * * 69 ASN 69 H A - - -64.1 - - -71.6 -34.3 - - - 180.3 - 34.5 - 70 PHE 70 H A - 174.1 - - - -69.9 -53.1 - - - 182.1 -1.6 35.8 - * * 71 VAL 71 H A 71.6 - - - - -60.6 -49.5 - - - 181.0 -3.6 32.4 - ** ** 72 LYS 72 H A 65.5 - - - - -71.2 -25.9 - - - 180.6 -2.3 22.9 - * *** *** 73 ASP 73 H A - 180.9 - - - -74.0 -41.8 - - - 180.5 -1.6 32.3 - 74 ASN 74 H A - - -70.3 - - -108.6 14.6 - - - 179.8 -1.9 30.5 - +*** *4.8* *4.8* 75 ASN 75 h XX - 179.9 - - - - - - - - 175.8 -.7 31.3 - **** +* **** 76 LEU 76 l - - -67.4 - - - - - - - 176.6 -1.8 27.2 - +* +* 77 GLU 77 t B - 188.6 - 181.4 - - - - - - 184.5 - 33.8 - 78 ASP 78 T B - 182.4 - - - - - - - - 182.2 - 34.4 - 79 GLY 79 T - - - - - - - - - - - 181.1 - - - 80 LYS 80 e B - - -61.1 181.6 - - - - - - 182.8 -.7 33.6 - +* +* 81 TYR 81 E B 59.6 - - - - - - - - - 183.6 - 33.2 - 82 LEU 82 E B - - -58.0 178.9 - - - - - - 171.6 -3.0 35.9 - * * * 83 GLN 83 E B - - -93.0 - - - - - - - 179.4 -.9 33.6 - +* +* +* 84 PHE 84 E B - - -59.0 - - - - - - - 175.1 -2.7 35.8 - 85 ILE 85 E B - - -64.3 - - - - - - - 182.5 -1.6 33.1 - 86 TYR 86 E B - 185.6 - - - - - - - - 181.7 -3.5 36.5 - +* +* 87 ASP 87 e a - - -69.7 - - - - - - - 182.6 -.8 34.6 - +* +* 88 ARG 88 S l - - -58.6 - - - - - - - 176.6 - 30.0 - * * 89 ASP 89 S B - 188.9 - - - - - - - - 185.7 - 35.5 - 90 ARG 90 e a - - -62.2 156.0 - - - - - - 177.5 - 36.3 - * * 91 THR 91 E B - - -54.6 - - - - - - - 183.5 - 35.5 - 92 PHE 92 E B - - -63.9 - - - - - - - 172.6 -3.1 35.8 - * * * Residue-by-residue listing for refined_9 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 - - -61.9 - - - - - - - 182.8 -1.1 34.9 - * * 94 VAL 94 E B - - -62.1 - - - - - - - 178.9 -3.5 31.3 - +* +* 95 ILE 95 E B - - -63.2 - - - - - - - 176.6 -1.2 33.5 - * * 96 ILE 96 E B 59.3 - - 177.8 - - - - - - 180.5 -.6 35.1 - +* +* 97 TYR 97 e B - - -61.0 - - - - - - - 179.7 -.8 33.7 - +* +* 98 GLY 98 S - - - - - - - - - - - 180.3 -.6 - - +* +* 99 HIS 99 b 56.4 - - - - - - - - - 181.3 - 31.7 - 100 ASN 100 S a - 184.1 - - - - - - - - 177.6 - 33.6 - 101 MET 101 b - 184.5 - 179.8 - - - - - - 176.4 - 33.1 - 102 CYS 102 - - - -64.4 - - - - - - - - - 33.7 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** +* * +** +*** *4.8* +** ** *** *4.8* ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 58.6 182.6 -63.0 179.6 -71.5 -71.1 -32.3 - - - 180.0 -1.8 34.0 Standard deviations: 6.0 5.8 6.4 6.9 17.6 13.3 17.0 - - - 4.3 .9 2.4 Numbers of values: 18 26 44 20 5 12 12 0 0 0 101 55 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_9 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 1.517 1.541 1.471 - 116.55 120.60 109.89 110.35 111.62 122.85 2 ALA 2 1.322 1.239 1.519 1.516 1.447 121.67 116.60 120.47 110.24 110.27 109.92 122.93 3 ASP 3 1.308 1.235 1.504 1.545 1.446 121.39 115.59 121.37 110.68 110.46 112.75 122.99 +* * * +* 4 THR 4 1.288 1.242 1.527 1.552 1.436 122.92 115.21 121.56 109.91 108.04 110.05 123.21 +** * * +** 5 GLY 5 1.316 1.237 1.499 - 1.426 121.16 115.96 120.71 - 111.80 - 123.31 +* +* 6 GLU 6 1.296 1.237 1.512 1.553 1.437 123.00 115.74 121.33 112.41 109.17 112.55 122.89 ** * * * * ** 7 VAL 7 1.300 1.233 1.506 1.560 1.436 121.35 115.65 121.03 110.26 110.61 112.97 123.28 ** * ** 8 GLN 8 1.290 1.249 1.505 1.552 1.419 122.27 116.75 120.34 109.81 107.70 111.82 122.89 +** * ** * +** 9 PHE 9 1.294 1.234 1.512 1.539 1.436 121.00 116.80 120.02 111.67 108.06 109.43 123.17 +** * * +** 10 MET 10 1.308 1.249 1.505 1.535 1.456 121.91 115.87 120.60 107.93 111.48 110.47 123.53 +* * +* 11 LYS 11 1.313 1.234 1.504 1.545 1.451 122.57 117.64 120.30 106.62 110.68 113.47 122.05 * * +* +* +* 12 PRO 12 1.323 1.236 1.513 1.541 1.433 121.68 117.94 120.10 109.80 106.30 104.24 121.95 * ** ** * ** Residue-by-residue listing for refined_9 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 1.279 1.234 1.509 1.534 1.426 119.01 114.93 121.30 113.89 111.79 112.48 123.75 +*** +* * +* * +*** 14 ILE 14 1.303 1.236 1.501 1.553 1.428 122.42 116.51 119.79 109.41 107.66 110.40 123.68 +* * +* * +* 15 SER 15 1.321 1.232 1.538 1.527 1.462 123.41 116.86 120.81 112.93 114.70 110.22 122.33 * * * 16 GLU 16 1.314 1.232 1.531 1.525 1.437 120.98 116.08 120.87 109.79 109.19 110.99 123.05 * * * 17 LYS 17 1.330 1.232 1.503 1.546 1.460 121.31 116.22 120.42 108.02 111.52 113.81 123.32 * * +* +* 18 SER 18 1.327 1.219 1.514 1.520 1.452 122.58 116.07 120.78 111.30 111.99 109.59 123.13 19 SER 19 1.310 1.241 1.532 1.521 1.429 121.90 116.55 120.99 112.23 111.21 109.60 122.44 * +* * +* 20 LYS 20 1.330 1.236 1.514 1.531 1.444 120.75 117.13 120.19 109.94 112.33 112.14 122.68 21 SER 21 1.312 1.231 1.516 1.536 1.435 120.30 116.70 120.59 110.15 111.72 108.25 122.71 * * * * 22 LEU 22 1.307 1.237 1.517 1.562 1.435 120.36 114.78 120.94 113.09 106.88 111.35 124.21 +* +* * +* +* +* 23 GLU 23 1.303 1.229 1.532 1.562 1.440 123.90 115.93 120.87 114.18 109.63 107.06 123.16 +* +* * ** ** ** 24 ILE 24 1.313 1.236 1.541 1.558 1.445 122.65 116.84 120.79 111.54 110.99 109.86 122.35 * * * 25 PRO 25 1.355 1.230 1.531 1.535 1.473 123.48 115.68 120.94 109.94 113.59 103.84 123.36 26 LEU 26 1.332 1.237 1.523 1.538 1.468 123.53 116.30 120.69 109.53 111.60 110.73 123.01 * * 27 GLY 27 1.319 1.233 1.514 - 1.446 120.72 116.16 120.87 - 112.07 - 122.93 28 PHE 28 1.318 1.227 1.535 1.546 1.447 121.73 115.10 121.56 112.74 109.08 109.98 123.30 * * 29 ASN 29 1.324 1.229 1.533 1.548 1.467 123.72 116.42 121.10 109.93 110.88 109.68 122.41 * * 30 GLU 30 1.330 1.240 1.531 1.523 1.464 121.62 116.14 121.56 110.39 111.42 111.15 122.30 31 TYR 31 1.302 1.225 1.518 1.535 1.445 120.38 115.95 120.74 110.91 110.18 112.18 123.21 +* +* 32 PHE 32 1.321 1.237 1.519 1.536 1.451 122.31 117.48 120.21 109.41 109.74 111.08 122.32 33 PRO 33 1.337 1.258 1.533 1.531 1.463 122.63 115.03 121.37 109.85 113.07 103.33 123.60 * * * * 34 ALA 34 1.322 1.232 1.553 1.524 1.450 122.96 119.90 118.71 111.79 112.67 111.18 121.36 * +* * * +* 35 PRO 35 1.395 1.239 1.516 1.540 1.473 122.58 115.83 120.69 109.77 111.34 104.20 123.48 *** * * *** 36 PHE 36 1.306 1.239 1.529 1.540 1.440 122.32 117.24 120.49 111.01 111.70 109.67 122.24 +* +* 37 PRO 37 1.336 1.236 1.534 1.526 1.439 123.18 116.47 120.87 110.63 110.85 102.69 122.65 +* +* 38 ILE 38 1.298 1.233 1.526 1.558 1.441 121.38 116.43 121.03 110.01 110.29 111.29 122.52 ** ** 39 THR 39 1.309 1.238 1.526 1.545 1.435 121.09 115.01 121.34 110.17 112.30 110.78 123.65 * * * 40 VAL 40 1.304 1.245 1.538 1.570 1.433 124.15 117.32 120.15 111.06 107.30 110.79 122.52 +* * * * * +* 41 ASP 41 1.306 1.241 1.493 1.535 1.453 120.83 115.89 120.71 109.62 111.05 111.57 123.40 +* +* +* 42 LEU 42 1.305 1.234 1.505 1.542 1.429 121.53 115.66 120.87 108.94 109.66 112.34 123.46 +* +* * +* Residue-by-residue listing for refined_9 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 ----------------------------------------------------------------------------------------------------------------------------------- 43 LEU 43 1.295 1.215 1.490 1.541 1.430 122.13 116.33 120.31 111.83 106.86 112.89 123.34 ** +* * +* * ** 44 ASP 44 1.269 1.247 1.499 1.529 1.440 121.81 112.73 122.37 106.32 114.05 109.11 124.89 **** * +* +* * * **** 45 TYR 45 1.302 1.227 1.543 1.564 1.422 124.77 116.58 121.08 112.23 106.40 111.56 121.97 +* +* +* +* * +* +* 46 SER 46 1.334 1.243 1.536 1.540 1.446 121.19 115.92 121.26 110.63 110.34 109.22 122.82 47 GLY 47 1.316 1.225 1.505 - 1.434 121.82 115.39 121.35 - 110.72 - 123.27 * * 48 ARG 48 1.308 1.213 1.512 1.529 1.469 122.90 117.60 119.72 108.58 110.40 110.50 122.66 +* +* 49 SER 49 1.305 1.250 1.525 1.532 1.445 120.74 115.96 121.15 111.62 109.64 111.24 122.85 +* +* 50 TRP 50 1.298 1.234 1.517 1.523 1.412 122.74 115.80 121.06 110.44 111.13 107.86 123.13 ** ** +* ** 51 THR 51 1.303 1.235 1.521 1.536 1.426 122.05 116.34 120.91 110.88 106.28 110.26 122.74 +* +* +* +* 52 VAL 52 1.299 1.220 1.519 1.569 1.441 121.10 116.69 120.58 110.36 111.11 109.11 122.68 ** * * ** 53 ARG 53 1.309 1.242 1.508 1.522 1.436 121.42 114.93 121.32 110.82 110.39 113.11 123.75 * * +* +* 54 MET 54 1.294 1.222 1.491 1.557 1.437 123.51 117.04 120.09 111.71 107.73 108.46 122.83 ** +* * * * * * ** 55 LYS 55 1.307 1.238 1.509 1.544 1.449 119.47 114.89 121.44 109.64 113.03 113.99 123.62 +* * ** ** 56 LYS 56 1.316 1.231 1.508 1.538 1.432 123.24 117.39 120.28 105.22 106.19 110.81 122.30 * +** +* +** 57 ARG 57 1.270 1.225 1.494 1.535 1.441 120.37 116.27 120.63 110.00 108.92 112.79 123.09 **** * * **** 58 GLY 58 1.304 1.234 1.492 - 1.427 120.12 115.71 121.00 - 111.48 - 123.27 +* * * +* 59 GLU 59 1.293 1.231 1.516 1.524 1.436 121.95 116.39 120.75 110.75 110.76 109.42 122.73 +** * +** 60 LYS 60 1.308 1.228 1.512 1.552 1.439 120.64 115.22 121.78 112.02 111.88 111.45 122.98 +* * * * +* 61 VAL 61 1.293 1.236 1.508 1.537 1.421 121.99 116.49 120.66 109.10 108.86 110.76 122.84 +** +* +** 62 PHE 62 1.295 1.245 1.494 1.536 1.423 120.72 115.64 121.01 111.00 108.88 111.56 123.34 ** * +* ** 63 LEU 63 1.293 1.229 1.529 1.514 1.436 121.01 117.85 119.57 109.71 106.87 108.80 122.58 +** * +* +** 64 THR 64 1.328 1.233 1.551 1.533 1.459 120.11 116.71 120.95 110.33 116.18 110.11 122.34 * +* +* 65 VAL 65 1.332 1.230 1.503 1.558 1.453 121.79 115.73 120.89 111.48 110.63 113.59 123.37 * * * * 66 GLY 66 1.300 1.226 1.495 - 1.427 121.10 115.38 121.04 - 109.52 - 123.56 ** * * * ** 67 TRP 67 1.332 1.214 1.504 1.547 1.452 122.60 114.67 121.76 109.75 108.07 111.08 123.53 * * 68 GLU 68 1.301 1.206 1.554 1.555 1.435 122.60 116.04 121.33 115.99 109.92 108.07 122.51 +* * * * * *** * *** 69 ASN 69 1.312 1.214 1.499 1.532 1.472 123.52 114.92 121.13 109.33 110.27 111.11 123.93 * * * * 70 PHE 70 1.296 1.236 1.500 1.552 1.435 124.11 115.28 120.46 110.40 108.98 108.95 124.18 ** * * * * ** Residue-by-residue listing for refined_9 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 ----------------------------------------------------------------------------------------------------------------------------------- 71 VAL 71 1.335 1.214 1.517 1.591 1.431 122.39 116.75 120.74 111.57 109.68 112.89 122.43 +* * * +* 72 LYS 72 1.314 1.233 1.525 1.559 1.420 119.59 118.57 119.48 116.03 115.85 116.15 121.95 * * +* * * *** +* *** *** 73 ASP 73 1.342 1.237 1.547 1.544 1.485 118.40 117.79 120.27 110.18 113.17 112.05 121.94 * * +* +* 74 ASN 74 1.325 1.242 1.514 1.534 1.479 120.67 116.31 119.92 111.43 113.49 113.07 123.77 * +* +* 75 ASN 75 1.337 1.222 1.513 1.538 1.497 124.35 115.43 120.66 112.05 112.09 112.07 123.91 ** * * ** 76 LEU 76 1.303 1.234 1.530 1.529 1.484 123.19 117.26 120.70 111.26 116.75 115.45 121.92 +* * +* +** +** 77 GLU 77 1.286 1.240 1.530 1.541 1.440 119.81 116.60 119.87 111.61 107.47 110.89 123.53 *** * * *** 78 ASP 78 1.310 1.243 1.533 1.536 1.482 123.47 115.74 121.01 109.65 111.56 110.27 123.25 * * * 79 GLY 79 1.316 1.232 1.512 - 1.447 121.72 115.75 121.40 - 111.25 - 122.85 80 LYS 80 1.315 1.245 1.520 1.528 1.449 122.34 115.85 120.88 110.06 110.90 111.49 123.26 81 TYR 81 1.311 1.237 1.499 1.549 1.436 122.56 116.58 119.76 111.99 108.64 111.23 123.65 * * * * 82 LEU 82 1.308 1.252 1.507 1.536 1.437 121.31 114.78 121.02 107.85 111.45 110.51 124.20 * * * * * 83 GLN 83 1.311 1.234 1.486 1.543 1.436 122.88 115.41 120.70 108.47 108.44 114.24 123.87 * +* * ** ** 84 PHE 84 1.293 1.235 1.506 1.537 1.426 122.21 116.87 120.15 109.15 108.70 110.21 122.94 +** +* +** 85 ILE 85 1.304 1.239 1.510 1.581 1.446 120.65 115.82 120.66 109.82 107.51 114.21 123.49 +* +* * +* +* 86 TYR 86 1.304 1.227 1.536 1.543 1.432 121.77 116.43 120.71 111.38 109.32 106.64 122.80 +* * ** ** 87 ASP 87 1.328 1.231 1.499 1.538 1.488 122.49 115.23 120.77 108.49 111.03 111.53 123.99 * +* +* 88 ARG 88 1.319 1.232 1.526 1.548 1.475 124.82 116.10 120.77 111.88 111.56 114.27 123.09 +* ** ** 89 ASP 89 1.321 1.212 1.504 1.557 1.412 122.84 116.29 120.42 110.40 105.36 110.67 123.08 * ** ** ** 90 ARG 90 1.253 1.233 1.522 1.512 1.455 124.24 114.55 122.14 110.98 108.87 106.81 123.30 *5.4* * ** *5.4* 91 THR 91 1.293 1.235 1.547 1.541 1.418 122.86 117.11 120.38 111.14 107.88 108.72 122.48 +** * ** * +* +** 92 PHE 92 1.319 1.219 1.505 1.532 1.463 121.70 115.80 120.87 107.00 111.60 111.15 123.33 +* +* 93 TYR 93 1.297 1.235 1.504 1.537 1.448 122.34 117.71 119.36 110.03 107.16 110.95 122.90 ** * ** 94 VAL 94 1.327 1.240 1.522 1.564 1.439 120.33 115.20 121.83 111.22 112.39 113.23 122.95 * * * 95 ILE 95 1.300 1.232 1.522 1.586 1.438 121.85 116.05 120.52 109.49 109.29 113.39 123.40 ** +* * * ** 96 ILE 96 1.316 1.236 1.515 1.562 1.429 122.95 116.52 120.61 109.49 108.12 111.20 122.85 +* * +* 97 TYR 97 1.295 1.229 1.497 1.524 1.440 120.88 115.70 120.83 110.67 110.23 111.07 123.45 ** * ** 98 GLY 98 1.296 1.234 1.497 - 1.427 121.06 116.70 120.53 - 111.23 - 122.77 ** * * ** Residue-by-residue listing for refined_9 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 ----------------------------------------------------------------------------------------------------------------------------------- 99 HIS 99 1.299 1.224 1.526 1.563 1.447 121.80 115.95 121.40 112.87 111.01 111.55 122.60 ** +* * ** 100 ASN 100 1.309 1.236 1.520 1.543 1.449 121.51 116.25 120.48 111.31 109.28 110.94 123.24 * * 101 MET 101 1.329 1.233 1.519 1.541 1.459 122.50 115.51 120.87 109.88 110.52 112.57 123.57 * * 102 CYS 102 1.298 - 1.516 1.551 1.448 124.19 - - 110.40 107.80 112.18 - ** * * * ** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *5.4* * +* +* ** +* +* * *** ** *** * *5.4* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_9 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 1.253 1.342 1.308 .015 *5.4* * C-N (Pro) 1.341 .016 5 1.323 1.395 1.349 .025 * *** C-O C-O 1.231 .020 101 1.206 1.258 1.233 .009 * * CA-C CH1E-C (except Gly) 1.525 .021 95 1.486 1.554 1.518 .015 +* * CH2G*-C (Gly) 1.516 .018 7 1.492 1.514 1.502 .008 * CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.516 1.524 1.520 .004 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.533 1.591 1.559 .016 +* CH1E-CH2E (the rest) 1.530 .020 75 1.512 1.564 1.539 .011 +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.412 1.497 1.445 .017 ** ** NH1-CH2G* (Gly) 1.451 .016 7 1.426 1.447 1.434 .009 +* * N-CH1E (Pro) 1.466 .015 5 1.433 1.473 1.456 .017 ** ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_9 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 89 112.73 119.90 116.20 .97 +* +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 115.38 116.70 115.87 .43 CH1E-C-N (Pro) 116.9 1.5 5 115.03 117.94 116.19 .99 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 121.36 124.89 123.05 .59 * * O-C-N (Pro) 122.0 1.4 5 121.95 123.60 123.01 .62 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.40 124.82 121.98 1.30 +* +* C-NH1-CH2G* (Gly) 120.6 1.7 7 120.12 121.82 121.10 .54 C-N-CH1E (Pro) 122.6 5.0 5 121.68 123.48 122.71 .62 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.71 122.37 120.74 .59 * CH2G*-C-O (Gly) 120.8 2.1 7 120.53 121.40 120.99 .29 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.24 111.79 111.01 .77 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 109.10 111.57 110.40 .78 * CH2E-CH1E-C (the rest) 110.1 1.9 75 105.22 116.03 110.53 1.86 +** *** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 105.36 116.75 110.17 2.21 ** +* NH1-CH2G*-C (Gly) 112.5 2.9 7 109.52 112.07 111.15 .78 * N-CH1E-C (Pro) 111.8 2.5 5 106.30 113.59 111.03 2.58 ** N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.92 111.18 110.55 .63 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.72 114.21 111.31 1.61 +* +* N-CH1E-CH2E (Pro) 103.0 1.1 5 102.69 104.24 103.66 .58 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 106.64 116.15 111.08 1.87 ** *** ------------------------------------------------------------------------------------------------------------- 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_9 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] 13 14.8% Residues in generously allowed regions [~a,~b,~l,~p] 0 .0% Residues in disallowed regions [XX] 1 1.1% ---- ------ 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 4.3 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 2.4 3.1 1.6 -.5 Inside e. H-bond energy st dev 55 .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 18 6.0 18.1 6.5 -1.9 BETTER b. Chi-1 trans st dev 26 5.8 19.0 5.3 -2.5 BETTER c. Chi-1 gauche plus st dev 44 6.4 17.5 4.9 -2.3 BETTER d. Chi-1 pooled st dev 88 7.2 18.2 4.8 -2.3 BETTER e. Chi-2 trans st dev 20 6.9 20.4 5.0 -2.7 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 7.4 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .96 3 Residue-by-residue listing for refined_9 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.61 Chi1-chi2 distribution -.26 Chi1 only -.24 Chi3 & chi4 .30 Omega -.16 ------ -.27 ===== Main-chain covalent forces:- Main-chain bond lengths -.16 Main-chain bond angles .33 ------ .12 ===== OVERALL AVERAGE -.13 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.