Residue-by-residue listing for refined_14 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 - 66.8 - - 178.2 - - - - - - 178.5 - 34.9 - 2 ALA 2 B - - - - - - - - - - 180.1 - 34.1 - 3 ASP 3 ~l - 176.7 - - - - - - - - 181.0 - 31.8 - ** ** 4 THR 4 A - - -46.0 - - - - - - - 179.2 - 35.7 - * * 5 GLY 5 - - - - - - - - - - - 178.6 - - - 6 GLU 6 B 59.9 - - 179.4 - - - - - - 179.2 - 33.3 - 7 VAL 7 E B - - -59.9 - - - - - - - 180.2 -2.7 33.4 - 8 GLN 8 E B - 182.3 - 180.8 - - - - - - 178.0 - 34.1 - 9 PHE 9 E B - 180.2 - - - - - - - - 181.8 -1.5 34.8 - 10 MET 10 E B - 174.9 - 180.4 - - - - - - 177.9 - 35.5 - 11 LYS 11 E B - 191.9 - 192.0 - - - - - - 170.9 -2.2 35.7 - +* +* 12 PRO 12 E - - - - - -64.4 - - - - - 182.7 - 38.4 - * * 13 PHE 13 e B - 177.8 - - - - - - - - 178.3 -2.3 36.7 - 14 ILE 14 t B - - -58.3 - - - - - - - 183.8 - 34.1 - 15 SER 15 T A - 183.3 - - - - - - - - 180.7 -.8 34.0 - +* +* 16 GLU 16 T A - 196.8 - - - - - - - - 188.7 - 34.5 - * * 17 LYS 17 T a - 185.3 - 179.0 - - - - - - 183.4 - 32.8 - 18 SER 18 T A - - -44.8 - - - - - - - 179.6 -2.5 35.7 - * * 19 SER 19 T A - 183.5 - - - - - - - - 182.4 - 33.8 - 20 LYS 20 T a 56.1 - - 182.4 - - - - - - 180.0 -1.5 34.4 - 21 SER 21 t B 50.7 - - - - - - - - - 180.7 -1.7 36.0 - Residue-by-residue listing for refined_14 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 ----------------------------------------------------------------------------------------------------------------------------------- 22 LEU 22 E B - 191.6 - - - - - - - - 183.7 -2.1 33.0 - 23 GLU 23 E B 60.5 - - - - - - - - - 181.6 -.6 32.6 - +* +* 24 ILE 24 E B - - -63.2 179.9 - - - - - - 180.2 -1.5 32.9 - 25 PRO 25 h - - - - - -59.2 - - - - - 181.1 - 38.9 - * * 26 LEU 26 H A - - -68.1 - - -65.8 -25.5 - - - 177.2 - 33.2 - * * 27 GLY 27 H - - - - - - -68.7 -29.6 - - - 179.8 - - - 28 PHE 28 H A - 189.3 - - - -81.7 -22.4 - - - 172.5 -1.0 32.9 - * +* * * +* 29 ASN 29 H A - 172.1 - - - -66.7 -39.5 - - - 179.4 -1.0 34.9 - * * 30 GLU 30 h A - 184.3 - - - - - - - - 180.0 -1.7 34.3 - 31 TYR 31 T A - 186.1 - - - - - - - - 178.6 - 34.4 - 32 PHE 32 t b 67.0 - - - - - - - - - 175.5 -.7 32.7 - +* +* 33 PRO 33 - - - - - -81.2 - - - - - 180.9 - 38.4 - * * * 34 ALA 34 B - - - - - - - - - - 171.2 - 34.1 - +* +* 35 PRO 35 - - - - - -63.1 - - - - - 182.7 - 39.1 - * * 36 PHE 36 B 65.0 - - - - - - - - - 178.2 - 33.9 - 37 PRO 37 - - - - - -94.7 - - - - - 176.7 - 39.0 - +** * +** 38 ILE 38 S a - - -63.6 - - - - - - - 180.4 - 32.5 - 39 THR 39 B 53.4 - - - - - - - - - 177.6 - 33.9 - 40 VAL 40 E B - 173.1 - - - - - - - - 181.5 -3.0 35.2 - * * 41 ASP 41 E B - - -64.5 - - - - - - - 178.5 -2.0 32.8 - 42 LEU 42 E B - - -60.2 185.2 - - - - - - 177.9 -3.4 34.9 - +* +* 43 LEU 43 E B - - -75.6 - - - - - - - 180.4 -2.6 33.1 - 44 ASP 44 E B - 160.5 - - - - - - - - 184.4 -3.0 34.1 - * * * 45 TYR 45 e A - 183.3 - - - - - - - - 183.1 -.8 34.8 - +* +* 46 SER 46 T A - - -55.9 - - - - - - - 175.2 - 33.9 - 47 GLY 47 t - - - - - - - - - - - 179.5 -1.8 - - 48 ARG 48 e B - - -74.2 - - - - - - - 178.3 - 30.8 - 49 SER 49 E B - 184.5 - - - - - - - - 177.2 - 33.5 - 50 TRP 50 E B - - -69.0 - - - - - - - 172.1 -2.2 35.0 - * * 51 THR 51 E B - - -57.5 - - - - - - - 185.8 - 33.9 - * * 52 VAL 52 E B - 176.8 - - - - - - - - 178.9 -3.1 34.4 - * * 53 ARG 53 e B - - -81.9 163.7 - - - - - - 180.5 -.9 33.6 - * * * 54 MET 54 E B - 183.3 - - - - - - - - 182.5 -.6 34.8 - +* +* 55 LYS 55 E B - 186.4 - 180.4 - - - - - - 174.9 -2.0 34.2 - 56 LYS 56 E B - - -57.6 - - - - - - - 177.6 - 38.0 - * * 57 ARG 57 E B - - -62.3 178.6 - - - - - - 181.2 -3.5 35.7 - ** ** Residue-by-residue listing for refined_14 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 - - - - - - - - - - - 182.2 -.6 - - +* +* 59 GLU 59 T A - - -58.5 - - - - - - - 185.1 -.7 35.3 - +* +* 60 LYS 60 E B - - -60.5 171.9 - - - - - - 180.4 -3.2 35.6 - +* +* 61 VAL 61 E B - 181.2 - - - - - - - - 178.9 -.9 34.5 - * * 62 PHE 62 E B - - -59.5 - - - - - - - 169.5 -1.5 35.7 - +* +* 63 LEU 63 E B - - -64.4 173.0 - - - - - - 186.9 -2.6 34.4 - * * 64 THR 64 e b - 181.6 - - - - - - - - 183.8 -2.1 33.7 - 65 VAL 65 T B 56.9 - - - - - - - - - 189.7 - 33.0 - +* +* 66 GLY 66 h - - - - - - - - - - - 177.6 - - - 67 TRP 67 H A - 170.0 - - - -66.8 -24.6 - - - 183.9 -2.5 34.1 - * * 68 GLU 68 H A 67.5 - - - - -73.3 -26.4 - - - 176.3 - 28.7 - * * * 69 ASN 69 H A - - -59.0 - - -61.0 -39.5 - - - 179.8 -.6 34.9 - +* +* 70 PHE 70 H A - 179.0 - - - -67.6 -50.6 - - - 183.1 -.8 35.1 - +* +* 71 VAL 71 H A 71.8 - - - - -65.5 -41.2 - - - 178.9 -2.3 33.5 - 72 LYS 72 H A - 178.9 - - - -70.7 -41.4 - - - 180.9 -2.8 34.0 - * * 73 ASP 73 H A - - -75.3 - - -76.6 -38.0 - - - 181.3 -2.6 31.0 - 74 ASN 74 H A - 191.6 - - - -86.5 -17.5 - - - 181.5 -3.1 33.9 - +* +* * +* 75 ASN 75 h l - 183.0 - - - - - - - - 183.0 -1.1 32.4 - * * 76 LEU 76 t B - - -60.5 176.2 - - - - - - 173.5 -1.2 35.1 - * * * 77 GLU 77 t B 51.3 - - - - - - - - - 184.4 - 30.2 - * * 78 ASP 78 T B - 184.0 - - - - - - - - 178.0 - 35.9 - 79 GLY 79 T - - - - - - - - - - - 179.7 -.8 - - +* +* 80 LYS 80 e B - - -55.5 184.7 - - - - - - 182.0 -.6 33.8 - +* +* 81 TYR 81 E B - - -61.0 - - - - - - - 181.5 -.5 34.2 - ** ** 82 LEU 82 E B - - -56.6 180.5 - - - - - - 172.1 -2.6 36.0 - * * 83 GLN 83 E B 62.0 - - 170.7 - - - - - - 179.3 -2.8 32.0 - * * 84 PHE 84 E B - - -59.5 - - - - - - - 175.9 -2.6 35.7 - 85 ILE 85 E B - - -54.4 178.2 - - - - - - 185.0 -3.3 33.2 - +* +* 86 TYR 86 E B - 178.1 - - - - - - - - 179.9 -3.1 35.0 - * * 87 ASP 87 e A - - -69.4 - - - - - - - 178.4 -1.3 34.6 - * * 88 ARG 88 S l - 195.2 - 172.0 - - - - - - 180.2 - 33.5 - 89 ASP 89 S b - 186.4 - - - - - - - - 178.7 - 36.8 - 90 ARG 90 e A - - -63.3 179.4 - - - - - - 180.2 - 35.3 - Residue-by-residue listing for refined_14 Page 4 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 91 THR 91 E B - 185.5 - - - - - - - - 176.2 - 32.6 - 92 PHE 92 E B - - -64.6 - - - - - - - 174.0 -2.1 35.6 - * * 93 TYR 93 E B - - -68.6 - - - - - - - 183.9 -3.1 34.1 - * * 94 VAL 94 E B - 185.6 - - - - - - - - 178.4 -2.7 34.2 - 95 ILE 95 E B - - -55.8 179.0 - - - - - - 179.7 -2.7 33.9 - 96 ILE 96 E B - - -62.8 - - - - - - - 176.0 - 35.6 - 97 TYR 97 E B - - -62.0 - - - - - - - 178.9 -2.4 35.9 - 98 GLY 98 - - - - - - - - - - - 176.1 -.9 - - * * 99 HIS 99 A - - -65.5 - - - - - - - 180.5 - 33.7 - 100 ASN 100 L - 187.9 - - - - - - - - 183.0 - 33.3 - 101 MET 101 B - 181.5 - 184.5 - - - - - - 177.4 - 35.7 - 102 CYS 102 - - 183.9 - - - - - - - - - -.6 34.0 - +* +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * * +** +* +* +* ** * +** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 60.7 182.6 -62.2 178.7 -72.5 -70.9 -33.0 - - - 179.7 -1.9 34.4 Standard deviations: 6.7 7.0 7.4 5.8 15.0 7.4 10.0 - - - 3.6 .9 1.7 Numbers of values: 13 38 37 23 5 12 12 0 0 0 101 60 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_14 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 - 1.236 1.510 1.546 1.462 - 116.44 120.49 109.14 109.02 111.27 123.07 2 ALA 2 1.300 1.233 1.510 1.526 1.435 122.17 115.75 120.19 110.87 108.81 110.67 124.03 ** * ** 3 ASP 3 1.326 1.233 1.515 1.536 1.477 124.07 115.68 121.28 110.54 112.08 112.88 123.04 * * * 4 THR 4 1.301 1.237 1.540 1.538 1.436 122.63 115.13 121.48 109.83 109.19 109.20 123.38 +* * * +* 5 GLY 5 1.306 1.230 1.494 - 1.437 122.11 115.68 120.84 - 111.97 - 123.49 +* * +* 6 GLU 6 1.299 1.243 1.518 1.547 1.448 121.84 116.26 120.93 110.87 109.73 111.73 122.78 ** ** 7 VAL 7 1.303 1.227 1.520 1.564 1.447 121.72 116.99 120.38 110.50 109.94 112.06 122.62 +* +* 8 GLN 8 1.304 1.243 1.521 1.544 1.447 121.29 116.11 120.57 110.65 109.70 110.77 123.30 +* +* 9 PHE 9 1.305 1.216 1.509 1.543 1.446 122.87 117.26 119.66 111.03 107.74 109.94 123.07 +* * +* 10 MET 10 1.297 1.228 1.509 1.527 1.452 122.24 117.08 120.10 109.83 110.16 109.23 122.81 ** ** 11 LYS 11 1.311 1.243 1.531 1.538 1.439 120.55 117.78 119.94 108.37 109.52 110.64 122.20 * * 12 PRO 12 1.348 1.240 1.544 1.535 1.467 122.77 115.71 121.04 110.54 111.33 103.78 123.24 Residue-by-residue listing for refined_14 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 1.299 1.237 1.544 1.544 1.452 124.07 118.10 119.98 110.36 110.52 106.79 121.93 ** * ** ** 14 ILE 14 1.345 1.213 1.518 1.584 1.431 120.13 117.10 120.46 109.27 107.14 113.41 122.44 * +* * * * +* 15 SER 15 1.309 1.222 1.519 1.524 1.461 122.38 116.63 120.41 109.76 112.38 110.52 122.96 * * 16 GLU 16 1.299 1.230 1.537 1.544 1.426 121.02 117.48 120.67 112.08 109.50 108.76 121.68 ** +* * * ** 17 LYS 17 1.325 1.233 1.524 1.528 1.447 118.79 116.58 120.40 112.10 112.09 110.05 122.85 +* * +* 18 SER 18 1.315 1.216 1.550 1.523 1.449 122.51 116.84 120.90 109.13 110.78 109.12 122.24 * * 19 SER 19 1.328 1.238 1.540 1.542 1.458 122.42 116.42 120.76 110.82 111.35 110.25 122.82 20 LYS 20 1.317 1.228 1.537 1.551 1.464 122.05 115.93 121.16 111.15 110.88 109.33 122.92 * * 21 SER 21 1.305 1.223 1.497 1.527 1.426 123.32 117.46 119.68 109.64 108.29 109.42 122.86 +* * +* * +* 22 LEU 22 1.281 1.247 1.509 1.546 1.449 119.87 114.91 121.18 112.50 107.86 111.19 123.91 *** * * * *** 23 GLU 23 1.292 1.244 1.537 1.564 1.428 123.62 115.90 121.70 112.48 110.97 110.78 122.38 +** +* +* * * +** 24 ILE 24 1.304 1.230 1.534 1.559 1.440 121.60 117.15 120.61 111.47 110.73 111.39 122.21 +* * +* 25 PRO 25 1.352 1.242 1.537 1.534 1.471 123.09 115.67 121.14 109.66 113.00 103.61 123.15 26 LEU 26 1.327 1.233 1.522 1.553 1.467 123.00 115.97 121.30 110.13 110.93 112.08 122.73 * * 27 GLY 27 1.316 1.230 1.513 - 1.441 120.80 116.27 120.86 - 111.31 - 122.85 28 PHE 28 1.326 1.220 1.535 1.541 1.446 121.16 115.88 121.27 112.50 108.95 110.81 122.83 * * 29 ASN 29 1.332 1.218 1.513 1.543 1.474 122.17 114.87 121.72 109.43 109.00 110.87 123.39 30 GLU 30 1.314 1.232 1.541 1.538 1.446 122.81 116.10 121.81 111.42 109.98 109.47 122.09 * * 31 TYR 31 1.311 1.234 1.537 1.537 1.436 121.04 116.98 120.53 111.33 109.69 109.52 122.42 * * * 32 PHE 32 1.329 1.235 1.541 1.566 1.454 121.12 118.06 121.04 110.98 110.90 112.04 120.87 +* * +* 33 PRO 33 1.330 1.248 1.508 1.519 1.432 121.78 115.69 121.04 109.71 110.58 105.02 123.25 ** +* ** 34 ALA 34 1.282 1.244 1.514 1.530 1.439 121.88 118.13 119.53 110.37 110.50 110.73 122.32 *** *** 35 PRO 35 1.342 1.239 1.528 1.537 1.463 122.31 117.62 119.70 110.10 108.96 103.71 122.67 * * 36 PHE 36 1.321 1.233 1.545 1.542 1.414 121.63 117.22 121.40 111.80 111.25 109.41 121.32 ** * ** 37 PRO 37 1.327 1.244 1.522 1.520 1.433 122.92 116.24 121.06 110.87 111.31 102.78 122.55 ** ** 38 ILE 38 1.300 1.227 1.525 1.576 1.432 120.78 116.50 120.84 111.02 109.39 113.08 122.63 ** * * ** 39 THR 39 1.311 1.246 1.535 1.551 1.442 121.21 115.01 121.20 109.84 112.00 111.04 123.79 * * 40 VAL 40 1.318 1.222 1.529 1.576 1.449 125.55 118.32 120.10 109.86 107.05 110.95 121.57 * ** * * ** 41 ASP 41 1.297 1.243 1.501 1.541 1.450 119.71 115.75 121.02 110.29 111.12 112.50 123.24 ** * * * ** Residue-by-residue listing for refined_14 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 1.304 1.242 1.494 1.538 1.432 122.00 115.45 120.86 108.25 108.97 112.29 123.66 +* * * * +* 43 LEU 43 1.285 1.238 1.506 1.550 1.429 122.47 115.12 121.06 110.85 109.83 112.14 123.81 *** +* *** 44 ASP 44 1.288 1.237 1.510 1.531 1.443 123.74 114.79 121.10 111.44 110.85 109.48 124.11 +** * +** 45 TYR 45 1.312 1.237 1.538 1.541 1.463 124.45 116.77 120.44 110.66 112.31 108.74 122.77 * +* * +* 46 SER 46 1.318 1.235 1.541 1.523 1.444 121.57 117.17 120.50 110.68 111.88 109.96 122.32 47 GLY 47 1.325 1.235 1.516 - 1.453 119.80 117.38 120.08 - 114.46 - 122.54 48 ARG 48 1.317 1.230 1.498 1.530 1.469 120.90 115.35 121.24 109.47 112.67 115.08 123.38 * +** +** 49 SER 49 1.295 1.243 1.525 1.538 1.436 121.04 115.51 121.13 110.71 110.83 111.07 123.34 ** * ** 50 TRP 50 1.313 1.227 1.513 1.547 1.457 122.96 116.91 120.41 107.69 110.00 112.21 122.66 * * * * 51 THR 51 1.299 1.241 1.525 1.538 1.431 120.74 115.64 121.03 110.77 107.34 111.62 123.31 ** * * ** 52 VAL 52 1.291 1.215 1.523 1.573 1.440 123.30 116.42 121.02 111.13 109.82 110.16 122.53 +** * +** 53 ARG 53 1.284 1.227 1.515 1.523 1.423 122.26 115.43 121.21 113.31 110.60 108.48 123.30 *** +* +* * *** 54 MET 54 1.311 1.227 1.484 1.548 1.453 122.90 117.12 119.85 110.64 107.53 110.50 123.03 * +* * +* 55 LYS 55 1.292 1.237 1.499 1.509 1.416 119.58 115.17 121.16 110.09 111.51 110.42 123.66 +** * * ** * +** 56 LYS 56 1.304 1.232 1.507 1.513 1.418 122.78 116.59 120.26 106.22 105.84 109.85 123.13 +* ** ** +* ** 57 ARG 57 1.265 1.231 1.491 1.532 1.444 121.87 116.69 119.91 107.21 108.29 112.19 123.40 *4.6* +* +* * *4.6* 58 GLY 58 1.302 1.228 1.522 - 1.441 120.96 115.86 120.95 - 112.21 - 123.16 +* +* 59 GLU 59 1.315 1.227 1.537 1.551 1.448 122.71 116.34 120.99 108.51 110.05 110.92 122.66 * * 60 LYS 60 1.312 1.229 1.528 1.531 1.448 122.62 116.81 120.56 110.43 110.40 108.33 122.62 * * * 61 VAL 61 1.317 1.238 1.523 1.561 1.463 122.09 116.57 120.51 109.06 109.78 111.76 122.89 62 PHE 62 1.317 1.240 1.513 1.544 1.448 121.91 116.19 120.52 107.72 110.32 111.24 123.27 * * 63 LEU 63 1.312 1.212 1.502 1.540 1.448 121.07 116.33 120.29 110.02 105.55 112.17 123.35 * * ** ** 64 THR 64 1.290 1.241 1.551 1.588 1.436 122.48 116.02 120.71 112.95 110.43 109.12 123.27 +** * +* * +* * +** 65 VAL 65 1.309 1.240 1.526 1.569 1.447 124.39 114.28 122.27 112.24 110.61 110.70 123.42 * * * * * 66 GLY 66 1.290 1.229 1.475 - 1.407 122.23 114.42 121.67 - 108.71 - 123.90 +** ** +** * +** 67 TRP 67 1.322 1.244 1.506 1.546 1.436 122.73 116.68 120.95 110.52 110.18 110.83 122.31 * * 68 GLU 68 1.323 1.203 1.504 1.543 1.455 117.25 115.77 120.95 111.48 110.20 117.10 123.28 * ** +*** +*** 69 ASN 69 1.315 1.191 1.515 1.533 1.457 122.45 115.32 121.34 110.38 109.03 109.91 123.25 +* +* 70 PHE 70 1.300 1.225 1.518 1.548 1.442 124.24 116.51 120.49 110.31 110.22 109.58 123.00 ** * ** Residue-by-residue listing for refined_14 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 1.326 1.222 1.512 1.562 1.459 121.37 114.80 121.45 110.09 110.63 111.95 123.75 72 LYS 72 1.292 1.234 1.536 1.526 1.414 123.55 117.22 120.37 112.88 111.55 107.92 122.40 +** ** * * +* +** 73 ASP 73 1.328 1.235 1.509 1.534 1.473 120.33 117.16 120.36 109.83 114.00 113.90 122.48 +* +* 74 ASN 74 1.303 1.227 1.531 1.553 1.461 120.64 115.05 121.05 112.08 109.01 109.75 123.80 +* * * +* 75 ASN 75 1.337 1.239 1.529 1.532 1.469 124.65 116.09 121.31 111.39 111.14 111.56 122.58 +* +* 76 LEU 76 1.319 1.235 1.519 1.536 1.451 121.38 115.43 121.03 108.85 111.73 110.31 123.52 77 GLU 77 1.307 1.240 1.519 1.552 1.440 123.83 115.97 120.15 111.95 110.31 114.68 123.87 +* * * ** ** 78 ASP 78 1.326 1.237 1.514 1.537 1.474 123.82 116.54 120.43 108.69 110.61 109.63 123.01 * * 79 GLY 79 1.299 1.230 1.506 - 1.439 120.55 116.48 120.77 - 112.61 - 122.75 ** ** 80 LYS 80 1.308 1.234 1.509 1.531 1.441 121.00 116.44 120.75 110.32 109.41 111.48 122.81 * * 81 TYR 81 1.298 1.248 1.489 1.527 1.424 121.07 115.92 120.57 110.43 108.97 111.09 123.50 ** +* +* ** 82 LEU 82 1.290 1.240 1.500 1.534 1.428 121.50 116.63 120.24 108.54 109.58 110.24 123.10 +** * +* +** 83 GLN 83 1.304 1.237 1.499 1.540 1.424 120.37 115.58 120.96 110.30 108.76 114.53 123.43 +* * +* ** ** 84 PHE 84 1.279 1.234 1.499 1.541 1.416 121.91 116.54 120.41 109.51 107.90 110.27 123.01 +*** * ** * +*** 85 ILE 85 1.293 1.235 1.506 1.549 1.423 120.74 115.22 121.32 110.67 107.14 113.07 123.42 +** +* * +** 86 TYR 86 1.278 1.230 1.520 1.541 1.424 122.41 115.68 120.79 112.69 110.18 107.39 123.53 +*** +* * +* +*** 87 ASP 87 1.331 1.241 1.499 1.533 1.482 123.28 115.49 120.55 108.67 111.64 111.21 123.93 * * * 88 ARG 88 1.337 1.237 1.545 1.528 1.463 123.75 113.63 122.59 113.76 109.18 108.18 123.71 * * * +* * +* 89 ASP 89 1.322 1.215 1.554 1.561 1.448 125.50 118.00 120.19 111.37 106.54 106.76 121.81 * +* ** +* ** ** 90 ARG 90 1.296 1.239 1.525 1.529 1.450 123.19 116.12 121.11 109.34 109.23 110.13 122.78 ** ** 91 THR 91 1.314 1.247 1.543 1.566 1.431 121.15 115.78 120.80 111.38 111.07 111.83 123.32 * * * * 92 PHE 92 1.324 1.237 1.523 1.548 1.457 123.10 116.75 120.44 107.23 108.72 112.09 122.80 +* +* 93 TYR 93 1.299 1.229 1.506 1.537 1.449 122.17 116.71 120.47 110.32 107.97 111.52 122.80 ** * ** 94 VAL 94 1.296 1.230 1.514 1.553 1.444 121.00 116.23 120.84 109.22 110.01 112.03 122.92 ** ** 95 ILE 95 1.304 1.241 1.526 1.560 1.441 121.48 115.98 120.88 110.07 109.24 111.96 123.13 +* +* 96 ILE 96 1.308 1.243 1.515 1.594 1.448 122.68 117.34 120.16 108.25 107.94 112.08 122.50 +* +* * +* 97 TYR 97 1.310 1.229 1.507 1.534 1.439 119.39 116.09 119.65 107.83 107.69 111.40 124.26 * * * * * 98 GLY 98 1.327 1.242 1.530 - 1.451 122.81 117.11 120.81 - 114.68 - 122.08 * * Residue-by-residue listing for refined_14 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 1.337 1.231 1.510 1.541 1.468 120.18 115.19 120.50 108.35 109.47 113.51 124.31 +* +* 100 ASN 100 1.346 1.234 1.526 1.554 1.476 124.08 114.15 122.77 112.12 107.87 110.83 123.03 * * * * * * * * 101 MET 101 1.309 1.231 1.520 1.532 1.433 123.25 116.25 120.64 109.64 109.56 109.45 123.06 * * * 102 CYS 102 1.299 - 1.514 1.547 1.434 122.59 - - 111.45 107.46 110.92 - ** * * ** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *4.6* +* ** +* +** ** * * ** ** +*** * *4.6* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_14 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 1.265 1.346 1.309 .015 *4.6* * * C-N (Pro) 1.341 .016 5 1.327 1.352 1.340 .010 C-O C-O 1.231 .020 101 1.191 1.248 1.233 .010 +* CA-C CH1E-C (except Gly) 1.525 .021 95 1.484 1.554 1.520 .015 +* * CH2G*-C (Gly) 1.516 .018 7 1.475 1.530 1.508 .017 ** CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.526 1.530 1.528 .002 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.538 1.594 1.564 .015 +* CH1E-CH2E (the rest) 1.530 .020 75 1.509 1.566 1.538 .011 * +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.414 1.482 1.445 .015 ** * NH1-CH2G* (Gly) 1.451 .016 7 1.407 1.453 1.438 .014 +** N-CH1E (Pro) 1.466 .015 5 1.432 1.471 1.453 .017 ** ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_14 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 89 113.63 118.32 116.23 .92 * * CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.42 117.38 116.17 .91 CH1E-C-N (Pro) 116.9 1.5 5 115.67 117.62 116.19 .75 O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.87 124.31 122.98 .63 * O-C-N (Pro) 122.0 1.4 5 122.55 123.25 122.97 .30 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 117.25 125.55 122.08 1.45 ** ** C-NH1-CH2G* (Gly) 120.6 1.7 7 119.80 122.81 121.32 1.00 * C-N-CH1E (Pro) 122.6 5.0 5 121.78 123.09 122.57 .48 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 119.53 122.77 120.77 .59 * CH2G*-C-O (Gly) 120.8 2.1 7 120.08 121.67 120.85 .43 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.37 110.87 110.62 .25 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.25 112.95 110.42 1.14 +* CH2E-CH1E-C (the rest) 110.1 1.9 75 106.22 113.76 110.31 1.49 ** +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 105.55 114.00 109.76 1.56 ** NH1-CH2G*-C (Gly) 112.5 2.9 7 108.71 114.68 112.28 1.87 * N-CH1E-C (Pro) 111.8 2.5 5 108.96 113.00 111.04 1.31 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 110.67 110.73 110.70 .03 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 109.12 113.41 111.52 1.16 * * N-CH1E-CH2E (Pro) 103.0 1.1 5 102.78 105.02 103.78 .72 +* NH1-CH1E-CH2E (the rest) 110.5 1.7 70 106.76 117.10 110.72 1.84 ** +*** ------------------------------------------------------------------------------------------------------------- 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_14 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 3.6 6.0 3.0 -.8 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 1.7 3.1 1.6 -.9 Inside e. H-bond energy st dev 60 .9 .8 .2 .6 Inside f. Overall G-factor 102 .0 -.4 .3 1.2 BETTER 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 13 6.7 18.1 6.5 -1.8 BETTER b. Chi-1 trans st dev 38 7.0 19.0 5.3 -2.3 BETTER c. Chi-1 gauche plus st dev 37 7.4 17.5 4.9 -2.1 BETTER d. Chi-1 pooled st dev 88 7.9 18.2 4.8 -2.1 BETTER e. Chi-2 trans st dev 23 5.8 20.4 5.0 -2.9 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 8.7 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .94 3 Residue-by-residue listing for refined_14 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.42 Chi1-chi2 distribution -.26 Chi1 only -.10 Chi3 & chi4 .23 Omega .06 ------ -.14 ===== Main-chain covalent forces:- Main-chain bond lengths -.11 Main-chain bond angles .37 ------ .17 ===== OVERALL AVERAGE -.04 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.