Residue-by-residue listing for refined_15 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 - 62.0 - - 177.1 - - - - - - 176.9 - 34.9 - 2 ALA 2 p - - - - - - - - - - 177.0 - 33.6 - 3 ASP 3 B 68.3 - - - - - - - - - 183.8 - 33.2 - 4 THR 4 A - - -57.1 - - - - - - - 185.8 - 34.5 - * * 5 GLY 5 S - - - - - - - - - - - 174.1 - - - * * 6 GLU 6 S B 56.8 - - - - - - - - - 184.1 -1.1 32.0 - * * 7 VAL 7 E B - - -60.9 - - - - - - - 178.6 -2.6 33.6 - 8 GLN 8 E B 61.2 - - - - - - - - - 175.8 - 34.3 - 9 PHE 9 E B 57.7 - - - - - - - - - 182.4 -2.0 32.7 - 10 MET 10 E B 58.2 - - 183.4 - - - - - - 182.8 - 33.5 - 11 LYS 11 E B - 187.1 - 184.7 - - - - - - 171.3 -2.2 36.6 - +* +* 12 PRO 12 E - - - - - -65.7 - - - - - 179.9 - 38.9 - * * 13 PHE 13 e B - - -87.6 - - - - - - - 180.7 -2.1 29.6 - * * * 14 ILE 14 h B - - -67.5 - - - - - - - 186.8 - 34.3 - * * 15 SER 15 H A - - -54.4 - - -57.5 -22.1 - - - 180.3 -.5 34.6 - +* ** ** 16 GLU 16 H A - 188.5 - 179.8 - -64.1 -38.8 - - - 174.7 - 33.2 - 17 LYS 17 H A - - -96.3 - - -95.0 -42.0 - - - 189.1 -1.8 32.7 - +* ** +* ** 18 SER 18 H A 59.7 - - - - -65.3 -11.4 - - - 177.5 -2.7 32.0 - ** ** Residue-by-residue listing for refined_15 Page 2 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 19 SER 19 h A - 180.5 - - - - - - - - 183.6 -1.2 34.2 - * * 20 LYS 20 T a 56.0 - - - - - - - - - 181.6 -2.5 31.8 - 21 SER 21 t B 58.5 - - - - - - - - - 174.7 -3.4 35.3 - +* +* 22 LEU 22 E B - 191.5 - 179.4 - - - - - - 180.1 -2.1 36.3 - 23 GLU 23 E B 66.2 - - - - - - - - - 177.4 -.6 31.5 - +* +* 24 ILE 24 e B - - -58.0 179.4 - - - - - - 176.2 -.7 34.9 - +* +* 25 PRO 25 h - - - - - -57.5 - - - - - 184.2 - 38.5 - * * 26 LEU 26 H A - 193.8 - 169.7 - -56.6 -30.1 - - - 177.9 - 32.7 - 27 GLY 27 H - - - - - - -57.4 -31.4 - - - 177.5 - - - 28 PHE 28 H A - - -64.4 - - -88.0 -29.9 - - - 177.8 -2.0 33.2 - +* +* 29 ASN 29 H A - - -62.5 - - -65.8 -34.4 - - - 178.4 -1.5 34.6 - 30 GLU 30 h A - 183.5 - 176.6 - - - - - - 179.9 -2.6 35.0 - 31 TYR 31 T A - 181.4 - - - - - - - - 177.8 - 34.5 - 32 PHE 32 t b 54.3 - - - - - - - - - 170.5 -1.7 28.3 - +* +* +* 33 PRO 33 - - - - - -84.0 - - - - - 180.5 - 38.8 - +* * +* 34 ALA 34 B - - - - - - - - - - 170.5 - 35.2 - +* +* 35 PRO 35 - - - - - -63.0 - - - - - 185.8 - 39.0 - * * 36 PHE 36 B 59.0 - - - - - - - - - 177.7 - 32.3 - 37 PRO 37 - - - - - -79.5 - - - - - 181.3 - 38.9 - * * * 38 ILE 38 S A - - -58.9 - - - - - - - 178.6 - 33.4 - 39 THR 39 B 55.7 - - - - - - - - - 178.0 - 33.9 - 40 VAL 40 E B - 172.5 - - - - - - - - 179.1 -2.6 35.3 - 41 ASP 41 E B - - -72.7 - - - - - - - 177.4 - 32.2 - 42 LEU 42 E B - - -58.6 181.9 - - - - - - 180.7 -2.6 35.7 - 43 LEU 43 E B - - -70.5 - - - - - - - 176.8 -2.2 32.5 - 44 ASP 44 e B - 175.1 - - - - - - - - 181.9 -2.3 36.5 - 45 TYR 45 T A - - -46.5 - - - - - - - 184.6 - 37.4 - * * * 46 SER 46 T A - - -56.9 - - - - - - - 180.2 - 34.6 - 47 GLY 47 t - - - - - - - - - - - 176.7 -1.0 - - * * 48 ARG 48 e B - - -56.2 179.9 - - - - - - 180.0 - 35.0 - 49 SER 49 E B 58.1 - - - - - - - - - 176.0 - 33.4 - 50 TRP 50 E B - - -61.7 - - - - - - - 174.2 -2.1 34.3 - * * 51 THR 51 E B - - -58.2 - - - - - - - 183.8 - 33.9 - 52 VAL 52 E B - - -60.5 - - - - - - - 180.8 -3.4 33.7 - +* +* 53 ARG 53 E B - 183.8 - 144.1 - - - - - - 182.3 -.6 34.5 - +* +* +* 54 MET 54 E B - 179.7 - 178.3 - - - - - - 183.4 -1.1 35.3 - * * 55 LYS 55 E B - 183.4 - 172.8 - - - - - - 177.6 -3.1 33.2 - * * 56 LYS 56 E B - 175.8 - 167.4 - - - - - - 181.4 - 34.0 - Residue-by-residue listing for refined_15 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 - 197.7 - - - - - - - - 182.4 -2.8 34.5 - * * 58 GLY 58 T - - - - - - - - - - - 185.2 - - - 59 GLU 59 T A 55.8 - - - - - - - - - 180.0 - 33.0 - 60 LYS 60 E B 51.7 - - - - - - - - - 179.4 -1.7 30.8 - 61 VAL 61 E B - 183.0 - - - - - - - - 178.5 - 35.7 - 62 PHE 62 E B - - -56.3 - - - - - - - 174.1 -2.7 35.2 - * * 63 LEU 63 E B - - -67.2 - - - - - - - 185.3 -2.1 32.1 - 64 THR 64 E b - 180.4 - - - - - - - - 189.1 -1.0 33.6 - +* * +* 65 VAL 65 T B 58.5 - - - - - - - - - 190.6 - 30.6 - +* +* 66 GLY 66 h - - - - - - - - - - - 173.1 - - - * * 67 TRP 67 H A - 166.0 - - - -60.5 -24.3 - - - 180.1 -2.3 35.1 - * * * 68 GLU 68 H A - 177.3 - 184.8 - -56.1 -39.8 - - - 180.9 - 34.3 - 69 ASN 69 H A - - -61.7 - - -59.2 -37.1 - - - 179.9 -1.2 33.3 - * * 70 PHE 70 H A - 179.1 - - - -74.1 -48.7 - - - 182.9 -.7 33.8 - +* +* 71 VAL 71 H A 73.1 - - - - -62.5 -34.8 - - - 177.4 -2.5 33.7 - 72 LYS 72 H A - 182.3 - 177.0 - -71.6 -47.1 - - - 187.4 -2.7 35.1 - * * 73 ASP 73 H A - 194.0 - - - -77.7 -40.7 - - - 178.4 -2.3 32.9 - * * 74 ASN 74 H A - - -79.6 - - -88.1 -16.2 - - - 181.4 -3.1 32.2 - +* ** * ** 75 ASN 75 h ~l - 181.7 - - - - - - - - 179.4 -.6 32.3 - ** +* ** 76 LEU 76 t B 62.4 - - - - - - - - - 182.4 -1.0 31.6 - * * 77 GLU 77 t B 51.6 - - 179.0 - - - - - - 175.1 - 35.2 - 78 ASP 78 T B 62.2 - - - - - - - - - 182.8 - 32.9 - 79 GLY 79 T - - - - - - - - - - - 178.4 -1.0 - - * * 80 LYS 80 e B - - -61.2 180.0 - - - - - - 187.9 -1.6 32.3 - * * 81 TYR 81 E B - - -61.3 - - - - - - - 177.9 -1.0 35.8 - * * 82 LEU 82 E B - - -68.0 - - - - - - - 177.2 -2.1 32.0 - 83 GLN 83 E B - 181.1 - 180.6 - - - - - - 180.5 -3.8 35.3 - ** ** 84 PHE 84 E B - - -59.3 - - - - - - - 176.4 -2.9 34.4 - * * 85 ILE 85 E B - - -55.6 179.4 - - - - - - 181.9 -2.4 34.1 - 86 TYR 86 E B - 176.7 - - - - - - - - 182.9 -3.4 34.3 - +* +* 87 ASP 87 e b - 194.4 - - - - - - - - 178.0 -2.1 35.6 - 88 ARG 88 S A - - -59.2 - - - - - - - 175.7 - 33.2 - 89 ASP 89 S b - 184.8 - - - - - - - - 180.7 - 36.5 - 90 ARG 90 S A 63.8 - - 170.3 - - - - - - 189.1 - 37.2 - +* +* 91 THR 91 e B - - -59.6 - - - - - - - 178.2 - 35.6 - 92 PHE 92 E B - - -63.8 - - - - - - - 175.4 -1.4 35.6 - Residue-by-residue listing for refined_15 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 - - -52.9 - - - - - - - 186.9 -2.4 35.0 - * * 94 VAL 94 E B - 185.5 - - - - - - - - 175.4 -2.8 34.2 - 95 ILE 95 E B - - -59.2 177.0 - - - - - - 181.5 -2.9 35.0 - * * 96 ILE 96 E B - 180.5 - 176.0 - - - - - - 178.5 - 33.3 - 97 TYR 97 E B - - -59.1 - - - - - - - 181.2 -3.5 34.2 - +* +* 98 GLY 98 S - - - - - - - - - - - 181.9 -.8 - - +* +* 99 HIS 99 l - - -73.2 - - - - - - - 179.2 - 30.3 - * * 100 ASN 100 B - 178.4 - - - - - - - - 176.7 - 34.9 - 101 MET 101 b - 181.9 - 176.5 - - - - - - 179.4 -.9 31.1 - +* +* 102 CYS 102 - - 182.8 - - - - - - - - - -.7 34.6 - +* +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * +* +* +* ** ** +* ** +* ** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 59.6 182.7 -63.1 176.5 -70.0 -68.7 -33.0 - - - 180.0 -2.0 34.1 Standard deviations: 5.1 6.8 9.6 8.2 11.3 12.5 10.5 - - - 4.1 .9 2.0 Numbers of values: 22 31 35 24 5 16 16 0 0 0 101 59 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_15 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 - 1.238 1.503 1.538 1.469 - 116.14 119.65 108.89 108.98 111.33 124.21 * * 2 ALA 2 1.339 1.238 1.528 1.536 1.462 123.78 116.25 121.07 111.31 111.10 110.14 122.66 * * 3 ASP 3 1.293 1.227 1.507 1.546 1.436 122.20 116.63 120.30 110.86 108.03 112.53 123.07 +** * * * +** 4 THR 4 1.290 1.236 1.547 1.559 1.440 122.39 116.68 120.83 111.15 111.85 109.03 122.37 +** * * +** 5 GLY 5 1.322 1.231 1.487 - 1.445 120.39 115.86 120.86 - 109.69 - 123.27 +* +* 6 GLU 6 1.281 1.236 1.523 1.550 1.419 121.33 116.50 120.63 112.05 108.52 112.92 122.87 *** * ** * * *** 7 VAL 7 1.306 1.229 1.513 1.571 1.440 121.78 116.33 120.93 110.04 110.26 112.25 122.73 +* * +* 8 GLN 8 1.294 1.234 1.512 1.547 1.417 121.43 116.31 120.60 109.74 109.86 111.54 123.09 ** ** ** 9 PHE 9 1.296 1.222 1.504 1.551 1.437 121.90 116.64 120.14 111.72 109.35 111.94 123.21 ** * * ** 10 MET 10 1.300 1.237 1.505 1.540 1.449 122.05 116.84 120.42 111.35 109.86 110.85 122.73 ** ** 11 LYS 11 1.305 1.237 1.525 1.536 1.436 120.64 117.57 120.03 108.97 110.39 108.59 122.36 +* * * +* Residue-by-residue listing for refined_15 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 1.347 1.247 1.535 1.541 1.465 122.46 117.11 120.60 110.14 110.00 103.74 122.25 13 PHE 13 1.301 1.225 1.497 1.518 1.445 121.16 114.80 121.19 112.98 114.11 112.53 123.99 ** * +* * * ** 14 ILE 14 1.314 1.242 1.516 1.587 1.433 123.70 116.32 119.96 109.99 107.20 112.46 123.70 * +* * * * +* 15 SER 15 1.328 1.237 1.535 1.528 1.463 123.78 116.36 120.72 109.44 112.61 109.92 122.92 * * 16 GLU 16 1.322 1.225 1.536 1.529 1.441 122.40 117.72 120.62 111.62 110.20 110.58 121.66 17 LYS 17 1.332 1.234 1.486 1.551 1.461 118.58 116.25 119.79 107.15 110.81 115.84 123.80 +* * +* +* *** *** 18 SER 18 1.322 1.217 1.518 1.521 1.446 122.16 117.10 120.16 112.17 113.70 110.51 122.73 * * 19 SER 19 1.318 1.245 1.543 1.541 1.445 120.66 116.81 120.85 110.59 110.38 110.27 122.34 20 LYS 20 1.329 1.228 1.526 1.540 1.437 120.54 116.77 120.43 113.35 113.99 109.55 122.80 * +* +* 21 SER 21 1.307 1.217 1.521 1.526 1.454 121.09 115.80 120.98 108.89 112.71 109.65 123.21 +* +* 22 LEU 22 1.297 1.247 1.521 1.556 1.448 122.31 118.00 119.53 110.07 105.48 109.14 122.46 ** * ** ** 23 GLU 23 1.317 1.225 1.531 1.557 1.434 119.64 116.64 121.20 111.13 110.89 113.51 122.13 * * * +* +* 24 ILE 24 1.303 1.234 1.523 1.563 1.443 121.07 118.60 119.36 109.06 108.26 111.77 121.98 +* * * +* 25 PRO 25 1.351 1.254 1.536 1.535 1.464 122.18 116.04 120.60 110.52 110.62 103.75 123.36 * * 26 LEU 26 1.327 1.224 1.544 1.563 1.464 123.20 116.76 120.39 113.35 110.86 109.52 122.78 +* +* +* 27 GLY 27 1.332 1.232 1.532 - 1.464 121.72 116.74 120.94 - 112.87 - 122.32 28 PHE 28 1.323 1.216 1.515 1.529 1.455 121.33 116.41 120.89 110.81 110.06 111.60 122.67 29 ASN 29 1.324 1.227 1.513 1.533 1.472 121.61 114.94 121.53 108.57 109.64 111.87 123.53 30 GLU 30 1.310 1.229 1.531 1.536 1.440 123.33 115.83 121.06 111.50 109.60 108.52 123.08 * * * 31 TYR 31 1.325 1.239 1.535 1.545 1.452 122.43 116.78 121.01 111.00 110.18 109.58 122.20 32 PHE 32 1.320 1.224 1.538 1.572 1.442 120.20 118.23 121.43 113.02 114.76 113.93 120.21 ** * +* * ** +* ** 33 PRO 33 1.339 1.243 1.508 1.518 1.425 120.98 114.83 121.45 109.42 110.20 104.89 123.71 +** * +* * +** 34 ALA 34 1.272 1.236 1.509 1.532 1.437 123.31 119.24 118.86 110.41 108.02 109.87 121.88 **** * +* * * **** 35 PRO 35 1.344 1.244 1.521 1.535 1.454 121.28 117.62 119.58 110.19 107.54 104.11 122.80 +* * +* 36 PHE 36 1.314 1.233 1.528 1.536 1.418 121.45 116.36 121.31 112.30 112.58 110.60 122.27 * ** * ** 37 PRO 37 1.332 1.229 1.522 1.530 1.446 122.71 116.33 120.78 110.55 110.84 103.32 122.89 * * 38 ILE 38 1.314 1.230 1.521 1.563 1.453 121.46 116.29 120.98 110.45 110.09 111.96 122.71 * * 39 THR 39 1.309 1.240 1.530 1.554 1.425 120.73 115.35 121.22 110.13 110.87 111.29 123.43 * +* +* 40 VAL 40 1.307 1.217 1.513 1.571 1.448 125.46 117.77 119.74 109.72 107.13 110.98 122.47 +* * ** * ** 41 ASP 41 1.296 1.239 1.504 1.536 1.439 120.85 115.30 121.09 111.03 111.50 112.39 123.59 ** * * * ** 42 LEU 42 1.308 1.240 1.495 1.533 1.441 122.60 116.54 120.10 108.11 107.97 111.46 123.35 +* * * * +* Residue-by-residue listing for refined_15 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 1.301 1.239 1.510 1.551 1.441 121.05 114.47 121.28 110.22 112.16 112.62 124.25 +* * * +* 44 ASP 44 1.308 1.236 1.525 1.542 1.463 123.87 115.50 120.44 108.73 109.37 109.01 124.05 * * * 45 TYR 45 1.320 1.234 1.525 1.534 1.468 125.27 115.30 121.54 105.76 110.27 110.23 123.14 +* ** ** 46 SER 46 1.323 1.240 1.530 1.518 1.448 122.77 116.20 121.18 110.77 111.81 108.84 122.61 47 GLY 47 1.309 1.226 1.496 - 1.428 120.36 116.91 120.03 - 112.51 - 123.05 * * * * 48 ARG 48 1.337 1.242 1.511 1.530 1.461 120.44 117.01 120.22 107.77 107.77 112.47 122.77 * * * * 49 SER 49 1.285 1.238 1.508 1.537 1.421 120.29 115.60 121.09 111.52 110.40 110.73 123.23 *** +* *** 50 TRP 50 1.291 1.230 1.487 1.529 1.461 121.03 116.17 120.40 108.44 110.81 112.18 123.43 +** +* +** 51 THR 51 1.296 1.232 1.531 1.535 1.413 120.93 115.12 121.60 111.50 107.95 110.73 123.25 ** ** * * ** 52 VAL 52 1.291 1.219 1.508 1.553 1.435 123.71 117.11 120.22 110.56 109.63 111.62 122.63 +** * * +** 53 ARG 53 1.294 1.221 1.514 1.520 1.437 120.89 116.30 120.64 111.45 109.28 109.33 123.05 ** * ** 54 MET 54 1.298 1.217 1.514 1.525 1.453 122.53 117.78 120.28 111.40 108.97 108.21 121.93 ** * ** 55 LYS 55 1.311 1.245 1.514 1.523 1.427 119.33 114.65 121.68 111.26 112.39 110.35 123.66 * +* * +* 56 LYS 56 1.303 1.228 1.483 1.523 1.430 123.35 114.73 121.20 111.32 108.95 110.57 124.06 +* +* * +* 57 ARG 57 1.267 1.236 1.505 1.561 1.434 122.37 115.47 120.91 111.75 106.15 110.45 123.52 **** +* * +* **** 58 GLY 58 1.303 1.232 1.504 - 1.429 121.07 115.42 120.87 - 112.27 - 123.57 +* * +* 59 GLU 59 1.298 1.230 1.526 1.557 1.442 123.25 117.26 120.23 110.67 112.71 111.31 122.49 ** * ** 60 LYS 60 1.317 1.240 1.516 1.543 1.439 120.77 115.16 121.30 110.79 113.05 113.89 123.52 +* +* 61 VAL 61 1.317 1.236 1.508 1.558 1.449 123.71 116.56 120.22 107.16 108.43 112.35 123.22 * * 62 PHE 62 1.301 1.242 1.505 1.543 1.437 121.40 116.82 120.42 108.64 108.57 111.60 122.74 +* * +* 63 LEU 63 1.300 1.215 1.494 1.549 1.435 120.21 115.12 120.67 111.23 107.51 114.01 124.18 ** * * * ** ** 64 THR 64 1.298 1.255 1.562 1.583 1.434 124.03 116.42 120.80 113.08 111.02 108.90 122.78 ** * +* +* * * +* +* ** 65 VAL 65 1.322 1.234 1.520 1.560 1.425 122.86 113.15 122.43 114.06 110.93 112.05 124.42 +* +* ** ** 66 GLY 66 1.286 1.225 1.489 - 1.420 124.02 114.05 121.83 - 106.30 - 124.07 *** +* +* ** * ** *** 67 TRP 67 1.346 1.239 1.521 1.547 1.462 123.68 114.76 121.54 110.45 109.29 109.47 123.66 * * * 68 GLU 68 1.323 1.208 1.528 1.526 1.444 122.82 116.62 120.44 109.74 110.62 110.76 122.90 * * 69 ASN 69 1.321 1.213 1.519 1.548 1.463 122.19 115.86 120.93 110.58 110.67 111.60 123.17 70 PHE 70 1.310 1.238 1.521 1.538 1.441 122.87 116.48 120.44 110.28 110.74 111.22 123.08 * * Residue-by-residue listing for refined_15 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 1.344 1.234 1.514 1.575 1.467 121.30 113.90 122.07 110.01 109.15 112.44 124.02 * * * * 72 LYS 72 1.289 1.236 1.533 1.525 1.422 124.37 116.94 120.40 111.09 111.66 108.18 122.65 +** +* * * +** 73 ASP 73 1.331 1.228 1.523 1.520 1.470 120.03 117.07 120.49 110.15 113.23 111.30 122.42 74 ASN 74 1.314 1.230 1.499 1.549 1.467 120.91 115.71 120.12 110.55 111.42 112.89 124.15 * * * * 75 ASN 75 1.337 1.238 1.536 1.548 1.480 123.92 116.65 121.38 110.99 112.19 111.81 121.95 * * * 76 LEU 76 1.304 1.235 1.505 1.559 1.439 120.52 115.87 120.57 113.21 110.28 111.70 123.56 +* * +* +* 77 GLU 77 1.297 1.248 1.504 1.526 1.436 122.87 115.42 120.35 109.75 110.38 109.74 124.23 ** * ** 78 ASP 78 1.319 1.237 1.519 1.557 1.457 122.43 115.84 120.96 110.81 110.06 112.28 123.18 * * * 79 GLY 79 1.307 1.228 1.514 - 1.441 121.30 116.06 121.04 - 111.27 - 122.89 +* +* 80 LYS 80 1.319 1.247 1.526 1.542 1.447 121.64 117.17 120.19 113.10 109.80 110.75 122.64 +* +* 81 TYR 81 1.324 1.231 1.487 1.544 1.441 121.16 116.83 120.16 108.73 108.99 110.57 123.00 +* +* 82 LEU 82 1.296 1.243 1.501 1.548 1.434 120.64 114.69 121.12 110.26 110.75 113.92 124.18 ** * * ** ** 83 GLN 83 1.296 1.235 1.505 1.530 1.418 123.84 116.23 120.62 109.98 107.56 110.37 123.14 ** ** * * ** 84 PHE 84 1.287 1.239 1.480 1.524 1.424 121.51 115.52 120.82 109.81 109.50 111.35 123.61 *** ** +* *** 85 ILE 85 1.280 1.234 1.508 1.543 1.414 121.10 115.91 120.64 110.59 107.77 111.69 123.43 +*** ** * +*** 86 TYR 86 1.298 1.240 1.503 1.538 1.428 122.00 114.98 121.34 111.43 109.37 109.86 123.68 ** * +* ** 87 ASP 87 1.299 1.229 1.546 1.548 1.447 122.65 118.23 120.10 111.61 108.26 107.92 121.67 ** * * * +* ** 88 ARG 88 1.312 1.235 1.519 1.537 1.456 121.18 114.12 121.85 111.27 108.61 111.63 124.03 * * * 89 ASP 89 1.314 1.220 1.558 1.559 1.430 125.07 117.81 120.05 112.11 106.26 106.69 122.14 * +* * * +* * +* ** ** 90 ARG 90 1.293 1.220 1.536 1.539 1.469 123.43 116.19 121.27 107.12 108.17 109.70 122.52 +** +* * +** 91 THR 91 1.296 1.249 1.535 1.548 1.436 121.55 115.27 121.08 110.39 111.52 108.40 123.63 ** * +* ** 92 PHE 92 1.333 1.242 1.522 1.541 1.451 123.11 116.12 120.93 107.45 109.65 111.67 122.95 * * 93 TYR 93 1.297 1.239 1.517 1.528 1.448 121.85 117.39 119.70 110.47 106.47 110.25 122.89 ** +* ** 94 VAL 94 1.315 1.238 1.528 1.546 1.451 120.68 115.44 121.16 108.74 112.74 111.42 123.40 95 ILE 95 1.315 1.215 1.532 1.554 1.446 122.98 117.08 120.52 109.46 108.34 111.09 122.39 * * * 96 ILE 96 1.296 1.245 1.521 1.573 1.455 122.17 115.47 121.32 111.29 110.13 111.36 123.15 ** * ** 97 TYR 97 1.304 1.240 1.505 1.530 1.424 122.15 115.34 120.84 110.39 108.76 111.26 123.81 +* +* +* 98 GLY 98 1.299 1.226 1.494 - 1.420 121.39 115.85 120.16 - 110.71 - 123.94 ** * +* ** Residue-by-residue listing for refined_15 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 1.335 1.229 1.504 1.540 1.473 123.22 115.06 121.65 111.24 112.29 114.19 123.27 * ** ** 100 ASN 100 1.294 1.234 1.509 1.531 1.437 122.13 116.54 120.85 109.68 109.80 110.51 122.56 ** * ** 101 MET 101 1.299 1.240 1.507 1.535 1.429 120.32 114.25 121.69 112.25 110.00 113.26 123.93 ** +* * +* ** 102 CYS 102 1.298 - 1.520 1.543 1.421 123.65 - - 111.23 107.24 110.32 - ** +* * * ** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * ** ** +** ** +* * ** ** *** +* **** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_15 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 1.267 1.346 1.308 .016 **** * * C-N (Pro) 1.341 .016 5 1.332 1.351 1.343 .007 C-O C-O 1.231 .020 101 1.208 1.255 1.233 .009 * * CA-C CH1E-C (except Gly) 1.525 .021 95 1.480 1.562 1.518 .015 ** +* CH2G*-C (Gly) 1.516 .018 7 1.487 1.532 1.502 .015 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.532 1.536 1.534 .002 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.535 1.587 1.561 .014 +* CH1E-CH2E (the rest) 1.530 .020 75 1.518 1.572 1.539 .012 ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.413 1.480 1.444 .015 ** * NH1-CH2G* (Gly) 1.451 .016 7 1.420 1.464 1.435 .015 +* N-CH1E (Pro) 1.466 .015 5 1.425 1.465 1.451 .015 +** * ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_15 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 89 113.15 119.24 116.20 1.08 +* +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.05 116.91 115.84 .88 * CH1E-C-N (Pro) 116.9 1.5 5 114.83 117.62 116.39 .96 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.21 124.42 123.06 .72 +* O-C-N (Pro) 122.0 1.4 5 122.25 123.71 123.00 .50 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.58 125.46 122.05 1.36 +* ** C-NH1-CH2G* (Gly) 120.6 1.7 7 120.36 124.02 121.46 1.14 ** C-N-CH1E (Pro) 122.6 5.0 5 120.98 122.71 121.92 .67 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.86 122.43 120.73 .62 * CH2G*-C-O (Gly) 120.8 2.1 7 120.03 121.83 120.82 .56 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.41 111.31 110.86 .45 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 107.16 114.06 110.41 1.49 ** CH2E-CH1E-C (the rest) 110.1 1.9 75 105.76 113.35 110.52 1.52 ** +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 105.48 114.76 110.02 1.90 ** * NH1-CH2G*-C (Gly) 112.5 2.9 7 106.30 112.87 110.80 2.11 ** N-CH1E-C (Pro) 111.8 2.5 5 107.54 110.84 109.84 1.19 +* N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.87 110.14 110.00 .13 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.40 112.46 111.21 1.20 +* N-CH1E-CH2E (Pro) 103.0 1.1 5 103.32 104.89 103.96 .53 +* NH1-CH1E-CH2E (the rest) 110.5 1.7 70 106.69 115.84 111.02 1.68 ** *** ------------------------------------------------------------------------------------------------------------- The small molecule data used in the above analysis is from Engh & Huber (1991). The atom labelling follows that used in the X-PLOR dictionary, with some additional atoms (marked with an asterisk) as defined by Engh & Huber. Residue-by-residue listing for refined_15 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] 79 89.8% Residues in additional allowed regions [a,b,l,p] 8 9.1% 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 89.8 83.8 10.0 .6 Inside b. Omega angle st dev 101 4.1 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 59 .9 .8 .2 .4 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 22 5.1 18.1 6.5 -2.0 BETTER b. Chi-1 trans st dev 31 6.8 19.0 5.3 -2.3 BETTER c. Chi-1 gauche plus st dev 35 9.6 17.5 4.9 -1.6 BETTER d. Chi-1 pooled st dev 88 8.2 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% 89.8 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 10.3 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .89 3 Residue-by-residue listing for refined_15 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.41 Chi1-chi2 distribution -.44 Chi1 only .12 Chi3 & chi4 .34 Omega -.13 ------ -.21 ===== Main-chain covalent forces:- Main-chain bond lengths -.15 Main-chain bond angles .35 ------ .14 ===== OVERALL AVERAGE -.09 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.