Residue-by-residue listing for refined_2 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 - - 184.6 - - - - - - - - 173.9 - 33.3 - * * 2 ALA 2 b - - - - - - - - - - 187.4 - 33.1 - * * 3 ASP 3 b - - -64.9 - - - - - - - 177.5 -1.1 31.1 - * * 4 THR 4 A - - -51.7 - - - - - - - 176.5 -1.4 35.3 - 5 GLY 5 - - - - - - - - - - - 182.5 - - - 6 GLU 6 l - 186.7 - 178.5 - - - - - - 176.3 -2.8 29.8 - * * * 7 VAL 7 E B - - -64.8 - - - - - - - 188.0 -2.4 32.2 - * * 8 GLN 8 E B - 185.6 - 180.1 - - - - - - 176.1 - 35.0 - 9 PHE 9 E B - 184.2 - - - - - - - - 179.2 -2.5 34.6 - 10 MET 10 E B 58.1 - - 177.4 - - - - - - 180.2 - 33.9 - 11 LYS 11 E B 74.0 - - 169.5 - - - - - - 172.8 -2.2 35.3 - * * 12 PRO 12 E - - - - - -69.3 - - - - - 179.0 - 38.5 - * * 13 PHE 13 e B - 178.4 - - - - - - - - 176.2 -3.6 37.1 - ** ** 14 ILE 14 h B - - -60.1 180.9 - - - - - - 183.7 -.6 34.7 - +* +* 15 SER 15 H A - 183.8 - - - -57.6 -28.2 - - - 182.4 -.7 34.1 - +* +* 16 GLU 16 H A - 186.0 - 177.0 - -60.1 -39.8 - - - 176.9 - 34.6 - 17 LYS 17 H a - - -80.8 - - -110.4 -40.2 - - - 188.1 -1.3 30.1 - +*** * * +*** Residue-by-residue listing for refined_2 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 ----------------------------------------------------------------------------------------------------------------------------------- 18 SER 18 H A - 193.6 - - - -77.8 1.3 - - - 174.7 -3.1 32.9 - * +*** * +*** 19 SER 19 h A - 180.6 - - - - - - - - 182.9 -.9 35.2 - * * 20 LYS 20 T a - - -62.7 183.0 - - - - - - 180.8 -1.4 35.0 - 21 SER 21 t B 49.9 - - - - - - - - - 174.2 -1.7 34.5 - * * 22 LEU 22 E B - - -74.1 179.1 - - - - - - 180.2 -2.9 31.8 - * * 23 GLU 23 E B - 171.2 - - - - - - - - 178.1 -.5 34.3 - ** ** 24 ILE 24 E B - - -67.8 183.1 - - - - - - 178.5 -2.7 32.5 - 25 PRO 25 h - - - - - -51.4 - - - - - 181.7 - 39.8 - * +* +* 26 LEU 26 H A - - -67.6 - - -57.5 -47.0 - - - 181.8 - 32.9 - 27 GLY 27 H - - - - - - -65.6 -30.7 - - - 180.6 - - - 28 PHE 28 H A - 185.4 - - - -84.0 -30.6 - - - 175.0 - 33.7 - +* +* 29 ASN 29 H A - 176.4 - - - -67.4 -46.2 - - - 178.4 -2.5 35.6 - 30 GLU 30 h A - 182.4 - 187.6 - - - - - - 182.2 -3.0 37.6 - * * * 31 TYR 31 T A - 181.3 - - - - - - - - 181.8 - 34.2 - 32 PHE 32 t b 64.9 - - - - - - - - - 165.7 -2.0 31.2 - ** ** 33 PRO 33 - - - - - -82.6 - - - - - 187.6 - 38.4 - +* * * +* 34 ALA 34 B - - - - - - - - - - 174.6 - 35.2 - 35 PRO 35 S - - - - - -42.8 - - - - - 188.8 - 38.5 - ** +* * ** 36 PHE 36 B - 183.6 - - - - - - - - 181.6 - 33.7 - 37 PRO 37 - - - - - -89.0 - - - - - 174.2 - 39.8 - ** +* ** 38 ILE 38 e a - - -59.8 - - - - - - - 178.0 - 33.3 - 39 THR 39 E B 46.4 - - - - - - - - - 181.5 - 32.4 - * * 40 VAL 40 E B - 174.0 - - - - - - - - 181.1 -2.5 35.4 - 41 ASP 41 E B - - -62.2 - - - - - - - 173.3 - 35.8 - * * 42 LEU 42 E B - - -56.9 182.2 - - - - - - 182.7 -2.1 35.5 - 43 LEU 43 E B - - -77.8 - - - - - - - 181.1 -2.0 31.7 - 44 ASP 44 e B - 171.4 - - - - - - - - 178.9 -2.6 36.5 - 45 TYR 45 T A - 181.1 - - - - - - - - 184.5 - 36.0 - 46 SER 46 T A - - -57.2 - - - - - - - 179.7 - 34.5 - 47 GLY 47 t - - - - - - - - - - - 175.8 -1.5 - - 48 ARG 48 e B - 171.6 - 184.3 - - - - - - 175.7 - 34.6 - 49 SER 49 E B 56.0 - - - - - - - - - 175.1 - 33.6 - 50 TRP 50 E B - - -62.5 - - - - - - - 177.1 -2.7 34.3 - 51 THR 51 E B 35.3 - - - - - - - - - 187.6 -.6 31.9 - +* * +* +* 52 VAL 52 E B - - -57.0 - - - - - - - 176.4 -2.7 34.7 - 53 ARG 53 E B - 178.2 - 180.8 - - - - - - 184.5 -2.4 35.2 - 54 MET 54 E B - 179.8 - 181.6 - - - - - - 179.4 -.9 35.6 - +* +* 55 LYS 55 E B - 186.1 - 180.4 - - - - - - 179.0 -2.8 34.6 - 56 LYS 56 E B - - -55.3 - - - - - - - 182.3 - 37.2 - 57 ARG 57 E b - - -66.3 188.5 - - - - - - 179.8 -2.8 33.4 - * * Residue-by-residue listing for refined_2 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 - - - - - - - - - - - 183.4 - - - 59 GLU 59 T A - - -62.9 - - - - - - - 183.1 - 33.9 - 60 LYS 60 E B 56.2 - - 188.1 - - - - - - 181.1 -2.2 33.2 - 61 VAL 61 E B - 176.1 - - - - - - - - 175.2 -1.1 34.4 - * * 62 PHE 62 E B - - -61.1 - - - - - - - 170.3 -2.2 36.1 - +* +* 63 LEU 63 E B - - -59.5 - - - - - - - 188.6 -2.1 32.6 - * * 64 THR 64 e a 57.3 - - - - - - - - - 184.6 -1.5 31.6 - 65 VAL 65 T B - - -62.4 - - - - - - - 183.1 - 31.7 - 66 GLY 66 T - - - - - - - - - - - 174.9 - - - 67 TRP 67 h A - 154.9 - - - - - - - - 182.9 -1.1 34.1 - +* * +* 68 GLU 68 H A 55.8 - - 173.7 - -57.2 -32.6 - - - 180.5 -.7 33.6 - +* +* 69 ASN 69 H A - - -65.3 - - -57.8 -31.8 - - - 180.4 -1.1 34.3 - * * 70 PHE 70 H A - 176.7 - - - -71.9 -53.0 - - - 182.3 -1.9 35.5 - * * 71 VAL 71 H A - 170.9 - - - -67.5 -33.8 - - - 173.8 -1.2 30.3 - * * * * 72 LYS 72 H A - - -61.0 - - -67.5 -43.6 - - - 186.8 -3.2 35.4 - * +* +* 73 ASP 73 H A - 189.4 - - - -74.2 -40.9 - - - 180.6 -2.1 33.4 - 74 ASN 74 H A - - -66.7 - - -84.0 -16.3 - - - 182.1 -3.4 33.2 - +* ** +* ** 75 ASN 75 h l - 177.5 - - - - - - - - 185.1 -1.0 32.3 - * * 76 LEU 76 t B 50.0 - - - - - - - - - 188.2 -.8 30.3 - * +* * +* 77 GLU 77 t B 50.5 - - 179.3 - - - - - - 178.9 - 34.1 - 78 ASP 78 T B - 184.1 - - - - - - - - 178.8 - 37.1 - 79 GLY 79 T - - - - - - - - - - - 178.8 -2.2 - - 80 LYS 80 e B - - -59.6 - - - - - - - 176.9 -.8 34.5 - +* +* 81 TYR 81 E B - - -61.3 - - - - - - - 182.0 - 33.7 - 82 LEU 82 E B - - -62.1 178.0 - - - - - - 177.7 -3.0 34.3 - * * 83 GLN 83 E B - 189.8 - 177.3 - - - - - - 180.6 -3.0 36.9 - * * 84 PHE 84 E B - - -58.5 - - - - - - - 174.8 -3.7 35.5 - ** ** 85 ILE 85 E B - - -57.8 - - - - - - - 181.3 -2.5 34.2 - 86 TYR 86 E B - 184.1 - - - - - - - - 184.8 -3.5 35.0 - +* +* 87 ASP 87 e A 81.2 - - - - - - - - - 175.8 -2.8 32.0 - * * * 88 ARG 88 S ~b - 193.2 - - - - - - - - 186.8 - 34.8 - ** * ** 89 ASP 89 S a - 192.9 - - - - - - - - 182.6 - 35.1 - 90 ARG 90 S a 64.1 - - 181.1 - - - - - - 195.9 - 35.1 - +** +** 91 THR 91 e B - 188.8 - - - - - - - - 177.6 - 30.9 - 92 PHE 92 E B - - -61.5 - - - - - - - 174.0 -1.8 35.8 - * * Residue-by-residue listing for refined_2 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 - - -55.4 - - - - - - - 185.4 -3.2 35.0 - +* +* 94 VAL 94 E B - 183.0 - - - - - - - - 175.5 -1.4 34.9 - 95 ILE 95 E B - 183.6 - 178.9 - - - - - - 181.9 -2.1 32.1 - 96 ILE 96 E B - 179.3 - 180.1 - - - - - - 177.1 - 34.5 - 97 TYR 97 e B - - -62.8 - - - - - - - 186.2 -2.9 33.6 - * * * 98 GLY 98 - - - - - - - - - - - 182.2 - - - 99 HIS 99 b - 184.2 - - - - - - - - 179.4 - 34.8 - 100 ASN 100 b - 176.5 - - - - - - - - 180.1 -2.4 34.7 - 101 MET 101 B 62.6 - - 175.0 - - - - - - 175.5 - 35.0 - 102 CYS 102 - - 181.6 - - - - - - - - - - 34.6 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** +* +* ** +*** +*** +** ** +* +*** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 57.5 181.3 -62.6 180.2 -67.0 -70.7 -34.2 - - - 180.1 -2.1 34.3 Standard deviations: 11.2 7.3 6.1 4.3 19.7 14.3 13.4 - - - 4.7 .9 2.0 Numbers of values: 15 40 33 25 5 15 15 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_2 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 - 1.220 1.508 1.560 1.469 - 117.06 120.20 112.45 108.11 110.63 122.70 +* * * +* 2 ALA 2 1.313 1.232 1.487 1.519 1.430 120.97 115.04 121.71 111.66 106.65 112.21 123.07 * +* * +* * +* 3 ASP 3 1.286 1.229 1.492 1.536 1.418 120.84 114.48 121.71 113.03 112.02 111.79 123.74 *** +* ** +* *** 4 THR 4 1.309 1.240 1.513 1.538 1.429 122.65 114.53 121.74 110.15 107.97 110.03 123.71 * +* * +* 5 GLY 5 1.302 1.243 1.503 - 1.421 121.15 114.10 121.14 - 113.70 - 124.76 +* +* * * +* 6 GLU 6 1.311 1.240 1.528 1.546 1.443 126.00 114.74 122.13 113.06 111.34 113.58 122.98 * ** +* +* ** 7 VAL 7 1.306 1.235 1.503 1.562 1.444 122.93 117.49 120.07 111.54 107.94 113.45 122.43 +* * * * * +* 8 GLN 8 1.296 1.233 1.518 1.529 1.435 119.53 115.66 120.83 110.75 111.98 108.61 123.50 ** * * * ** 9 PHE 9 1.312 1.222 1.531 1.543 1.448 122.97 117.26 120.03 111.02 108.43 109.90 122.69 * * 10 MET 10 1.307 1.229 1.518 1.550 1.463 122.21 117.51 119.94 110.33 109.46 111.44 122.52 +* +* 11 LYS 11 1.321 1.247 1.541 1.528 1.443 120.65 117.81 120.12 108.22 110.51 110.93 122.04 Residue-by-residue listing for refined_2 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 1.351 1.243 1.551 1.533 1.465 122.73 115.11 121.67 110.17 112.36 103.72 123.20 * * * 13 PHE 13 1.300 1.243 1.527 1.551 1.446 124.56 117.39 119.84 109.51 109.13 107.61 122.76 ** * +* +* ** 14 ILE 14 1.329 1.236 1.513 1.554 1.424 120.77 117.06 119.60 110.05 107.31 111.45 123.34 +* * +* 15 SER 15 1.334 1.215 1.528 1.537 1.471 122.56 115.61 121.18 109.58 111.08 111.07 123.14 16 GLU 16 1.311 1.238 1.534 1.514 1.445 123.22 117.32 120.51 111.19 111.19 108.63 122.16 * * * 17 LYS 17 1.331 1.237 1.499 1.536 1.467 119.33 116.43 120.51 109.85 113.83 115.14 122.98 * * +** +** 18 SER 18 1.306 1.219 1.529 1.530 1.432 121.07 116.91 120.22 111.89 111.60 110.37 122.88 +* * +* 19 SER 19 1.330 1.242 1.531 1.542 1.450 121.89 116.65 120.60 109.67 110.05 109.90 122.75 20 LYS 20 1.344 1.213 1.512 1.510 1.461 120.01 117.66 119.92 107.86 113.17 110.71 122.41 * * * * 21 SER 21 1.300 1.230 1.520 1.528 1.445 120.46 116.12 120.88 110.21 112.59 109.49 122.99 ** ** 22 LEU 22 1.306 1.232 1.482 1.524 1.445 121.27 114.11 121.39 109.56 110.67 114.71 124.50 +* ** * ** ** 23 GLU 23 1.276 1.232 1.534 1.562 1.418 123.72 116.52 120.86 114.92 109.05 106.74 122.49 +*** +* ** * +** ** +*** 24 ILE 24 1.310 1.248 1.530 1.556 1.450 121.12 116.64 120.27 110.63 111.27 112.50 123.07 * * 25 PRO 25 1.364 1.237 1.527 1.529 1.477 124.14 116.13 120.48 109.31 112.61 102.73 123.36 * * 26 LEU 26 1.329 1.225 1.519 1.556 1.465 122.76 116.26 120.52 109.86 111.45 112.60 123.17 * * * 27 GLY 27 1.326 1.235 1.523 - 1.456 121.60 116.38 120.68 - 113.17 - 122.94 28 PHE 28 1.323 1.213 1.529 1.543 1.459 121.72 116.29 120.90 111.68 109.36 110.21 122.80 29 ASN 29 1.322 1.234 1.517 1.525 1.466 121.93 114.13 121.60 108.51 109.31 110.43 124.25 * * 30 GLU 30 1.325 1.232 1.528 1.522 1.459 125.21 114.82 121.60 108.84 109.97 106.87 123.58 +* ** ** 31 TYR 31 1.309 1.236 1.536 1.541 1.423 123.45 118.21 119.40 111.66 111.77 108.92 122.35 * +* * +* 32 PHE 32 1.346 1.237 1.557 1.567 1.460 119.54 117.90 121.70 111.22 115.05 111.97 120.25 * +* +* * * +* +* 33 PRO 33 1.331 1.248 1.532 1.527 1.444 122.26 115.91 121.04 110.70 108.80 104.24 123.04 * * * * 34 ALA 34 1.286 1.241 1.516 1.533 1.451 122.75 118.81 118.65 110.53 109.04 109.33 122.38 *** * * *** 35 PRO 35 1.372 1.242 1.522 1.544 1.467 123.22 116.43 120.05 110.61 110.41 103.93 123.51 +* * +* 36 PHE 36 1.319 1.233 1.526 1.541 1.456 121.81 116.78 120.99 111.18 111.12 110.20 122.21 37 PRO 37 1.333 1.239 1.516 1.529 1.437 122.71 115.93 121.34 109.79 112.00 102.62 122.71 +* +* 38 ILE 38 1.297 1.230 1.508 1.547 1.428 120.92 115.84 121.11 110.85 108.36 112.26 123.01 ** +* * ** 39 THR 39 1.309 1.242 1.525 1.546 1.425 121.18 114.94 121.32 111.35 111.64 111.84 123.74 * +* * +* 40 VAL 40 1.301 1.237 1.526 1.575 1.446 124.67 117.13 119.85 110.38 108.02 109.92 123.02 ** * +* * ** 41 ASP 41 1.316 1.245 1.502 1.539 1.452 121.90 115.90 120.60 107.15 110.27 111.64 123.50 * +* +* Residue-by-residue listing for refined_2 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 ----------------------------------------------------------------------------------------------------------------------------------- 42 LEU 42 1.303 1.232 1.507 1.537 1.437 122.05 117.46 119.80 108.76 106.49 111.44 122.73 +* * +* +* 43 LEU 43 1.302 1.242 1.503 1.548 1.457 120.43 113.76 121.71 110.34 113.02 113.13 124.53 +* * * +* +* 44 ASP 44 1.307 1.237 1.521 1.533 1.440 124.96 114.48 121.12 109.08 111.05 108.43 124.41 +* +* * +* 45 TYR 45 1.312 1.229 1.544 1.545 1.452 126.07 117.23 120.30 110.04 112.25 107.74 122.46 * ** +* ** 46 SER 46 1.317 1.227 1.532 1.523 1.453 121.74 117.23 120.41 110.03 112.62 109.59 122.35 47 GLY 47 1.316 1.227 1.512 - 1.450 119.80 116.51 120.71 - 112.72 - 122.76 48 ARG 48 1.319 1.233 1.530 1.551 1.456 121.38 117.21 120.35 110.24 109.20 110.56 122.42 * * 49 SER 49 1.304 1.235 1.521 1.539 1.424 120.73 116.31 120.81 111.56 110.14 110.47 122.83 +* +* +* 50 TRP 50 1.301 1.237 1.523 1.554 1.450 121.66 117.12 120.18 109.36 108.50 112.07 122.64 +* * +* 51 THR 51 1.315 1.241 1.526 1.527 1.419 121.44 114.39 121.90 112.98 111.24 110.93 123.71 ** +* ** 52 VAL 52 1.308 1.225 1.521 1.551 1.447 123.93 116.27 120.48 109.51 111.79 110.49 123.23 * * * 53 ARG 53 1.312 1.226 1.525 1.535 1.454 122.20 116.05 120.69 109.97 108.52 109.98 123.26 * * 54 MET 54 1.313 1.224 1.516 1.537 1.462 122.74 117.23 120.30 109.67 110.42 109.21 122.48 * * 55 LYS 55 1.310 1.233 1.525 1.504 1.441 120.84 116.36 120.74 110.27 111.45 109.43 122.89 * * * 56 LYS 56 1.324 1.238 1.522 1.535 1.443 122.68 116.37 120.61 107.77 106.44 109.64 123.01 * +* +* 57 ARG 57 1.288 1.243 1.507 1.534 1.454 122.37 115.82 120.97 108.89 111.44 112.73 123.21 +** * +** 58 GLY 58 1.300 1.230 1.505 - 1.429 121.00 115.98 120.86 - 112.46 - 123.14 ** * ** 59 GLU 59 1.303 1.229 1.523 1.547 1.438 121.67 117.20 120.49 109.82 111.36 111.31 122.28 +* * +* 60 LYS 60 1.318 1.226 1.534 1.532 1.441 121.54 116.76 120.79 112.22 111.57 109.70 122.43 * * 61 VAL 61 1.313 1.241 1.504 1.569 1.461 121.85 116.05 120.38 109.05 110.14 111.99 123.55 * * * * 62 PHE 62 1.314 1.241 1.503 1.536 1.428 121.42 116.23 120.55 107.71 108.53 111.19 123.17 * * +* * +* 63 LEU 63 1.292 1.217 1.503 1.555 1.456 120.87 117.54 119.69 110.74 106.72 113.95 122.75 +** * * +* ** +** 64 THR 64 1.299 1.238 1.541 1.554 1.442 120.22 115.63 121.42 111.31 114.67 111.58 122.88 ** * * ** 65 VAL 65 1.306 1.240 1.508 1.551 1.448 122.69 115.47 121.34 110.97 111.61 113.12 123.15 +* +* 66 GLY 66 1.300 1.223 1.480 - 1.425 120.49 115.74 120.81 - 111.03 - 123.45 ** +* +* ** 67 TRP 67 1.331 1.241 1.499 1.550 1.447 121.73 114.25 121.68 110.34 108.96 111.42 123.97 * * * 68 GLU 68 1.308 1.208 1.524 1.521 1.440 122.02 116.03 120.34 111.05 110.37 110.52 123.49 +* * +* 69 ASN 69 1.334 1.198 1.518 1.538 1.464 123.81 116.85 120.19 109.25 111.55 111.01 122.94 +* * +* Residue-by-residue listing for refined_2 Page 8 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 70 PHE 70 1.315 1.226 1.513 1.553 1.452 122.55 115.36 121.43 109.41 108.89 110.25 123.17 * * 71 VAL 71 1.319 1.233 1.528 1.560 1.446 121.72 116.42 120.64 113.79 111.43 112.23 122.88 ** ** 72 LYS 72 1.325 1.236 1.527 1.544 1.450 121.11 116.41 120.71 107.31 109.15 112.23 122.86 * * * 73 ASP 73 1.342 1.233 1.511 1.521 1.464 120.44 117.27 120.48 109.45 112.92 111.54 122.19 74 ASN 74 1.305 1.221 1.496 1.543 1.446 120.19 115.97 119.98 110.10 110.55 112.32 124.00 +* * * +* 75 ASN 75 1.337 1.250 1.535 1.541 1.480 123.45 116.21 121.32 111.52 111.42 111.44 122.43 * * 76 LEU 76 1.305 1.239 1.525 1.550 1.436 120.48 114.88 121.31 114.16 113.74 110.83 123.80 +* * * ** ** 77 GLU 77 1.306 1.240 1.526 1.528 1.442 124.05 114.83 120.99 110.96 112.34 109.38 124.15 +* * +* 78 ASP 78 1.328 1.239 1.524 1.534 1.477 124.83 116.45 120.91 107.86 111.36 108.43 122.64 * +* * * +* 79 GLY 79 1.314 1.230 1.503 - 1.445 120.12 116.16 120.76 - 112.55 - 123.08 * * 80 LYS 80 1.311 1.221 1.515 1.537 1.456 121.88 117.22 120.31 109.67 109.43 111.02 122.44 * * 81 TYR 81 1.301 1.238 1.505 1.535 1.443 120.84 116.77 120.02 110.49 108.34 111.85 123.19 +* * +* 82 LEU 82 1.306 1.238 1.510 1.534 1.445 121.55 115.43 120.84 109.68 111.10 110.88 123.73 +* +* 83 GLN 83 1.305 1.237 1.518 1.524 1.440 123.09 116.98 119.99 108.26 106.99 109.41 123.02 +* +* +* 84 PHE 84 1.298 1.236 1.511 1.538 1.439 121.77 116.43 120.52 108.78 109.88 110.53 123.03 ** ** 85 ILE 85 1.303 1.215 1.512 1.581 1.443 121.47 117.38 120.09 108.27 106.94 114.17 122.52 +* +* +* +* +* 86 TYR 86 1.285 1.243 1.513 1.533 1.448 121.29 116.75 119.94 111.83 108.14 108.52 123.29 *** * * *** 87 ASP 87 1.339 1.227 1.523 1.565 1.465 120.81 115.77 119.59 111.29 109.97 113.10 124.64 +* +* * +* 88 ARG 88 1.347 1.224 1.518 1.574 1.478 126.37 115.81 121.17 108.86 106.22 112.54 123.00 * ** * +** +* * +** 89 ASP 89 1.325 1.228 1.491 1.519 1.450 121.24 115.21 121.27 107.49 111.68 111.62 123.41 +* * +* 90 ARG 90 1.305 1.210 1.505 1.526 1.419 121.36 118.12 119.96 108.83 112.42 110.34 121.91 +* * ** ** 91 THR 91 1.316 1.243 1.530 1.563 1.452 116.90 114.24 121.99 111.96 115.04 111.76 123.74 +** * * +** 92 PHE 92 1.332 1.240 1.526 1.542 1.443 123.45 116.12 121.12 107.16 109.23 111.71 122.76 +* +* 93 TYR 93 1.286 1.234 1.507 1.534 1.435 122.48 116.94 120.05 110.33 106.11 110.67 122.97 *** * +* *** 94 VAL 94 1.306 1.230 1.514 1.559 1.445 121.05 116.51 120.61 109.01 110.75 111.11 122.87 +* +* 95 ILE 95 1.306 1.232 1.522 1.572 1.441 121.16 116.16 120.65 111.35 108.95 113.46 123.15 +* * * * +* 96 ILE 96 1.295 1.245 1.528 1.562 1.434 122.37 116.09 120.76 110.85 110.27 110.08 123.12 ** * ** 97 TYR 97 1.316 1.236 1.509 1.526 1.444 121.60 116.55 120.47 110.02 109.12 112.07 122.97 Residue-by-residue listing for refined_2 Page 9 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 98 GLY 98 1.300 1.237 1.493 - 1.435 119.80 113.98 121.89 - 108.24 - 124.13 ** * * * * ** 99 HIS 99 1.322 1.232 1.546 1.548 1.458 124.91 114.34 121.79 112.43 109.96 107.61 123.87 +* * +* +* 100 ASN 100 1.315 1.234 1.508 1.543 1.459 125.71 116.81 120.17 108.91 108.01 112.03 122.99 ** * ** 101 MET 101 1.308 1.229 1.511 1.543 1.450 121.70 115.73 120.64 108.59 109.99 111.41 123.63 +* +* 102 CYS 102 1.297 - 1.516 1.540 1.426 122.94 - - 111.00 107.44 110.44 - ** +* * ** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: +*** +* ** ** ** +** * * +** +* +** +* +*** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_2 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 1.276 1.347 1.312 .014 +*** * * C-N (Pro) 1.341 .016 5 1.331 1.372 1.350 .016 +* C-O C-O 1.231 .020 101 1.198 1.250 1.233 .009 +* CA-C CH1E-C (except Gly) 1.525 .021 95 1.482 1.557 1.519 .013 ** +* CH2G*-C (Gly) 1.516 .018 7 1.480 1.523 1.503 .012 +* 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 1.527 1.581 1.557 .013 +* CH1E-CH2E (the rest) 1.530 .020 75 1.504 1.574 1.538 .013 * ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.418 1.480 1.447 .014 ** * NH1-CH2G* (Gly) 1.451 .016 7 1.421 1.456 1.437 .012 +* N-CH1E (Pro) 1.466 .015 5 1.437 1.477 1.458 .015 +* ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_2 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 89 113.76 118.81 116.26 1.07 * * CH2G*-C-NH1 (Gly) 116.4 2.1 7 113.98 116.51 115.55 .98 * CH1E-C-N (Pro) 116.9 1.5 5 115.11 116.43 115.90 .44 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.25 124.76 123.07 .67 +* * O-C-N (Pro) 122.0 1.4 5 122.71 123.51 123.16 .27 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 116.90 126.37 122.07 1.62 +** +** C-NH1-CH2G* (Gly) 120.6 1.7 7 119.80 121.60 120.57 .65 C-N-CH1E (Pro) 122.6 5.0 5 122.26 124.14 123.01 .64 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.65 122.13 120.68 .66 * CH2G*-C-O (Gly) 120.8 2.1 7 120.68 121.89 120.98 .40 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.53 111.66 111.10 .56 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.27 113.79 110.78 1.33 ** CH2E-CH1E-C (the rest) 110.1 1.9 75 107.15 114.92 110.07 1.55 +* +** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 106.11 115.05 110.21 2.02 +* * NH1-CH2G*-C (Gly) 112.5 2.9 7 108.24 113.70 111.98 1.71 * N-CH1E-C (Pro) 111.8 2.5 5 108.80 112.61 111.24 1.44 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.33 112.21 110.77 1.44 * NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 109.92 114.17 111.80 1.21 +* N-CH1E-CH2E (Pro) 103.0 1.1 5 102.62 104.24 103.45 .65 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 106.74 115.14 110.71 1.69 ** +** ------------------------------------------------------------------------------------------------------------- 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_2 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] 73 83.0% Residues in additional allowed regions [a,b,l,p] 14 15.9% 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 83.0 83.8 10.0 -.1 Inside b. Omega angle st dev 101 4.7 6.0 3.0 -.4 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 61 .9 .8 .2 .3 Inside f. Overall G-factor 102 -.1 -.4 .3 1.0 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 15 11.2 18.1 6.5 -1.1 BETTER b. Chi-1 trans st dev 40 7.3 19.0 5.3 -2.2 BETTER c. Chi-1 gauche plus st dev 33 6.1 17.5 4.9 -2.3 BETTER d. Chi-1 pooled st dev 88 8.5 18.2 4.8 -2.0 BETTER e. Chi-2 trans st dev 25 4.3 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% 83.0 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 .87 3 Residue-by-residue listing for refined_2 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.56 Chi1-chi2 distribution -.30 Chi1 only -.17 Chi3 & chi4 .34 Omega -.28 ------ -.29 ===== Main-chain covalent forces:- Main-chain bond lengths .04 Main-chain bond angles .34 ------ .22 ===== OVERALL AVERAGE -.10 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.