Residue-by-residue listing for refined_4 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 - - - -61.4 179.4 - - - - - - 176.6 - 34.8 - 2 ALA 2 b - - - - - - - - - - 184.4 - 33.1 - 3 ASP 3 B - - -56.5 - - - - - - - 180.1 - 35.3 - 4 THR 4 A - - -49.2 - - - - - - - 180.6 -1.3 35.1 - * * 5 GLY 5 - - - - - - - - - - - 181.1 -.8 - - +* +* 6 GLU 6 B 61.1 - - 174.6 - - - - - - 174.5 - 32.9 - 7 VAL 7 E B - - -64.8 - - - - - - - 180.8 -2.2 34.2 - 8 GLN 8 E B 61.7 - - 172.4 - - - - - - 174.4 - 34.2 - 9 PHE 9 E B - 177.4 - - - - - - - - 178.8 -2.0 35.0 - 10 MET 10 E B 59.7 - - 182.3 - - - - - - 186.3 - 32.5 - * * 11 LYS 11 E B - 192.3 - 182.1 - - - - - - 172.6 -2.0 35.7 - * * 12 PRO 12 E - - - - - -62.4 - - - - - 176.8 - 39.4 - +* +* 13 PHE 13 e B - 182.3 - - - - - - - - 178.1 -1.0 36.4 - * * 14 ILE 14 t B - - -57.8 - - - - - - - 185.0 - 34.2 - 15 SER 15 T A - - -53.9 - - - - - - - 179.4 -.6 34.5 - +* +* 16 GLU 16 T A - 181.7 - 187.9 - - - - - - 185.4 - 36.3 - 17 LYS 17 T a 57.2 - - 180.8 - - - - - - 186.3 -.8 31.3 - * +* +* 18 SER 18 T A - - -48.5 - - - - - - - 178.0 -2.5 34.3 - * * 19 SER 19 T A - - -58.9 - - - - - - - 180.1 - 33.3 - Residue-by-residue listing for refined_4 Page 2 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 20 LYS 20 T A 63.1 - - - - - - - - - 179.8 -1.6 31.3 - 21 SER 21 t B - - -56.9 - - - - - - - 178.9 -1.7 36.0 - 22 LEU 22 E B - 189.7 - - - - - - - - 186.3 -1.7 31.0 - * * 23 GLU 23 E B - 178.9 - - - - - - - - 173.4 - 37.5 - * * * 24 ILE 24 E B - - -62.6 - - - - - - - 178.1 -1.5 34.0 - 25 PRO 25 t - - - - - -56.7 - - - - - 183.6 - 38.5 - * * 26 LEU 26 h A - 191.6 - 168.7 - - - - - - 178.8 - 33.8 - 27 GLY 27 H - - - - - - -56.8 -26.2 - - - 178.3 - - - * * 28 PHE 28 H A - - -68.5 - - -79.1 -20.6 - - - 174.4 -2.1 30.8 - * +* +* 29 ASN 29 H A - 177.8 - - - -70.7 -38.7 - - - 177.1 -1.6 34.3 - 30 GLU 30 H A - 182.1 - - - -66.3 -31.6 - - - 182.1 -1.5 36.5 - 31 TYR 31 H A - 181.9 - - - -79.8 -27.9 - - - 177.1 -1.0 33.4 - * * * * 32 PHE 32 h b 59.2 - - - - - - - - - 171.9 -1.5 30.2 - * * * 33 PRO 33 - - - - - -84.2 - - - - - 183.1 - 38.7 - +* * +* 34 ALA 34 B - - - - - - - - - - 171.4 - 35.2 - * * 35 PRO 35 S - - - - - -56.5 - - - - - 187.4 - 39.1 - * * * 36 PHE 36 B 62.1 - - - - - - - - - 175.8 - 32.9 - 37 PRO 37 - - - - - -85.6 - - - - - 180.1 - 38.6 - +* * +* 38 ILE 38 S a - - -56.0 - - - - - - - 180.8 - 33.4 - 39 THR 39 B 55.8 - - - - - - - - - 175.9 - 33.9 - 40 VAL 40 E B - 177.7 - - - - - - - - 181.6 -3.2 35.2 - * * 41 ASP 41 E B - - -63.6 - - - - - - - 177.2 -2.1 33.9 - 42 LEU 42 E B - - -60.5 183.3 - - - - - - 184.6 -3.3 33.9 - +* +* 43 LEU 43 E B - - -57.2 179.2 - - - - - - 177.2 -3.4 34.9 - +* +* 44 ASP 44 e B - 175.4 - - - - - - - - 179.1 -1.7 36.0 - 45 TYR 45 S A - 189.7 - - - - - - - - 176.2 - 33.7 - 46 SER 46 S b - 186.9 - - - - - - - - 183.2 - 34.3 - 47 GLY 47 S - - - - - - - - - - - 179.3 - - - 48 ARG 48 e B - 188.2 - 180.0 - - - - - - 183.1 - 34.2 - 49 SER 49 E B 55.1 - - - - - - - - - 172.8 - 34.6 - * * 50 TRP 50 E B - - -63.4 - - - - - - - 175.5 -3.5 34.8 - ** ** 51 THR 51 E B - - -56.9 - - - - - - - 186.2 -.5 33.7 - * ** ** 52 VAL 52 E B - 178.2 - - - - - - - - 177.4 -3.0 35.2 - * * 53 ARG 53 e B - - -74.5 - - - - - - - 178.3 -.9 34.5 - +* +* 54 MET 54 E B - 182.7 - - - - - - - - 187.8 -.6 34.6 - * +* +* 55 LYS 55 E B - - -64.2 181.4 - - - - - - 177.4 -2.2 34.2 - Residue-by-residue listing for refined_4 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 ----------------------------------------------------------------------------------------------------------------------------------- 56 LYS 56 E B - - -56.7 - - - - - - - 187.4 - 36.7 - * * 57 ARG 57 E B - - -61.0 171.6 - - - - - - 181.9 -1.6 34.8 - 58 GLY 58 T - - - - - - - - - - - 181.3 -.5 - - +* +* 59 GLU 59 T A - - -64.4 - - - - - - - 181.9 - 33.5 - 60 LYS 60 E B - - -68.7 180.7 - - - - - - 178.9 -1.4 33.0 - 61 VAL 61 E B - 176.1 - - - - - - - - 182.7 -1.0 33.6 - * * 62 PHE 62 E B - - -59.1 - - - - - - - 168.3 -1.7 37.8 - ** * ** 63 LEU 63 E B - - -69.0 - - - - - - - 188.5 -2.7 31.5 - * * 64 THR 64 e b - - -46.4 - - - - - - - 182.8 -1.9 35.9 - * * 65 VAL 65 T B 61.9 - - - - - - - - - 189.1 - 32.5 - +* +* 66 GLY 66 T - - - - - - - - - - - 175.3 - - - 67 TRP 67 h A - 168.4 - - - - - - - - 186.6 -1.5 35.6 - * * 68 GLU 68 H A 69.4 - - - - -72.5 -25.6 - - - 174.9 - 22.0 - * *** *** 69 ASN 69 H A - - -66.9 - - -56.5 -33.5 - - - 180.4 -.6 34.4 - +* +* 70 PHE 70 H A - 176.9 - - - -74.3 -51.8 - - - 183.6 -.9 34.8 - * +* +* 71 VAL 71 H A 71.3 - - - - -65.6 -38.1 - - - 178.6 -1.7 32.9 - 72 LYS 72 H A - - -59.4 - - -70.7 -43.6 - - - 188.9 -3.1 34.0 - +* * +* 73 ASP 73 H A - 190.5 - - - -77.3 -41.4 - - - 184.4 -1.7 33.9 - * * 74 ASN 74 H A - 183.4 - - - -93.2 -14.4 - - - 184.9 -2.5 34.2 - ** ** ** 75 ASN 75 h l - 181.6 - - - - - - - - 178.2 -.8 32.3 - +* +* 76 LEU 76 t B - - -69.3 - - - - - - - 178.5 -1.3 31.6 - 77 GLU 77 t B 58.3 - - 183.9 - - - - - - 175.8 - 35.8 - 78 ASP 78 T B 62.1 - - - - - - - - - 184.9 - 32.1 - 79 GLY 79 T - - - - - - - - - - - 174.3 - - - 80 LYS 80 e B - - -77.1 - - - - - - - 178.9 -1.6 33.8 - 81 TYR 81 E B - - -66.6 - - - - - - - 183.2 -.6 32.5 - +* +* 82 LEU 82 E B 60.5 - - 172.6 - - - - - - 180.1 -1.3 31.6 - 83 GLN 83 E B - - -65.4 177.4 - - - - - - 176.7 -3.3 36.9 - +* +* 84 PHE 84 E B - - -58.0 - - - - - - - 175.2 -3.6 36.3 - ** ** 85 ILE 85 E B - - -62.6 - - - - - - - 185.2 -3.2 33.3 - +* +* 86 TYR 86 E B - - -50.5 - - - - - - - 171.1 -3.9 37.5 - * +* ** * ** 87 ASP 87 e A - - -68.4 - - - - - - - 181.9 -1.0 34.2 - * * 88 ARG 88 S l - 187.1 - - - - - - - - 181.6 - 33.0 - 89 ASP 89 S b - 193.7 - - - - - - - - 181.3 -.6 36.5 - +* +* 90 ARG 90 e A - - -68.7 - - - - - - - 182.5 - 36.7 - Residue-by-residue listing for refined_4 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 - 188.2 - - - - - - - - 179.5 - 32.9 - 92 PHE 92 E B - - -52.9 - - - - - - - 177.1 -2.6 35.2 - 93 TYR 93 E B - - -56.5 - - - - - - - 176.1 -3.1 35.9 - * * 94 VAL 94 E B - 184.1 - - - - - - - - 177.1 -2.6 34.2 - 95 ILE 95 E B - 191.3 - - - - - - - - 186.9 -2.6 32.2 - * * 96 ILE 96 E B - - -49.8 - - - - - - - 172.6 - 35.9 - * * * 97 TYR 97 E B - - -61.6 - - - - - - - 183.5 -2.9 34.5 - * * 98 GLY 98 S - - - - - - - - - - - 177.6 -.8 - - +* +* 99 HIS 99 B - - -68.2 - - - - - - - 173.9 - 32.8 - * * 100 ASN 100 B 62.5 - - - - - - - - - 185.6 - 33.3 - 101 MET 101 b - - -59.6 179.1 - - - - - - 177.9 - 29.5 - * * 102 CYS 102 - 52.6 - - - - - - - - - - -.7 32.5 - +* +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: * +* ** ** ** ** *** *** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 60.8 183.4 -61.0 178.7 -69.1 -71.9 -32.8 - - - 179.9 -1.8 34.2 Standard deviations: 4.6 6.3 6.9 5.0 14.7 10.2 10.5 - - - 4.5 .9 2.3 Numbers of values: 17 28 43 18 5 12 12 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_4 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 - 1.227 1.507 1.537 1.461 - 116.52 120.64 108.68 109.88 111.49 122.82 2 ALA 2 1.298 1.240 1.497 1.529 1.438 121.88 115.41 121.08 111.34 108.38 111.89 123.37 ** * * * ** 3 ASP 3 1.311 1.246 1.507 1.536 1.446 122.03 115.88 120.91 108.86 109.95 110.68 123.21 * * 4 THR 4 1.302 1.237 1.553 1.544 1.434 122.12 115.89 121.42 110.47 109.72 109.29 122.68 +* * * * +* 5 GLY 5 1.322 1.234 1.503 - 1.444 121.36 117.21 119.89 - 110.58 - 122.89 6 GLU 6 1.313 1.242 1.529 1.541 1.447 120.58 115.08 121.39 110.28 111.97 111.95 123.50 * * 7 VAL 7 1.302 1.217 1.513 1.574 1.458 124.25 119.14 119.08 109.60 106.64 112.88 121.75 +* * * * * +* +* 8 GLN 8 1.302 1.234 1.511 1.515 1.416 119.66 114.57 121.43 109.16 112.38 111.17 124.00 +* ** * ** 9 PHE 9 1.301 1.223 1.513 1.547 1.437 124.13 117.41 120.09 110.74 107.11 110.14 122.50 +* * * * +* 10 MET 10 1.296 1.239 1.494 1.539 1.441 121.04 116.98 120.36 112.23 108.78 111.89 122.65 ** * * ** 11 LYS 11 1.302 1.232 1.526 1.531 1.429 119.62 117.24 120.22 109.62 111.36 108.97 122.46 +* +* * +* 12 PRO 12 1.351 1.253 1.532 1.537 1.464 123.10 115.33 121.28 109.08 112.30 103.73 123.39 * * * Residue-by-residue listing for refined_4 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 1.305 1.232 1.524 1.549 1.439 123.01 118.19 119.51 110.05 107.12 108.66 122.28 +* * * * +* 14 ILE 14 1.322 1.227 1.516 1.562 1.439 120.06 116.87 119.93 110.26 108.06 111.79 123.19 * * * 15 SER 15 1.324 1.233 1.545 1.525 1.475 123.64 116.06 121.18 110.16 112.62 109.25 122.76 * * 16 GLU 16 1.306 1.231 1.533 1.532 1.440 122.50 116.66 121.34 108.94 109.83 109.06 121.98 +* +* 17 LYS 17 1.318 1.235 1.502 1.518 1.443 119.97 116.26 120.29 111.64 114.48 111.60 123.34 * * * 18 SER 18 1.307 1.212 1.533 1.520 1.447 122.29 116.74 120.82 110.71 111.81 109.43 122.44 +* +* 19 SER 19 1.312 1.226 1.541 1.515 1.440 121.19 118.02 120.08 111.41 112.37 109.85 121.90 * * 20 LYS 20 1.335 1.228 1.515 1.544 1.460 119.50 116.11 121.19 110.27 112.43 113.83 122.69 * +* +* 21 SER 21 1.293 1.230 1.524 1.536 1.442 122.27 118.29 119.63 109.61 108.44 109.26 122.08 +** * +** 22 LEU 22 1.308 1.246 1.525 1.563 1.455 119.89 114.49 121.58 113.84 109.15 112.31 123.92 * +* * +* * +* 23 GLU 23 1.299 1.222 1.533 1.536 1.447 124.53 117.03 120.21 108.57 111.60 107.30 122.76 ** +* +* ** 24 ILE 24 1.308 1.245 1.526 1.551 1.449 121.77 117.99 119.79 109.40 108.81 112.40 122.19 * * 25 PRO 25 1.351 1.245 1.533 1.535 1.469 122.66 115.84 120.83 110.41 111.63 103.69 123.32 26 LEU 26 1.327 1.230 1.541 1.563 1.467 123.69 116.18 120.79 112.77 110.42 108.73 122.97 +* * * * +* 27 GLY 27 1.328 1.230 1.530 - 1.457 121.95 117.29 120.39 - 113.25 - 122.32 28 PHE 28 1.324 1.221 1.514 1.520 1.454 120.92 116.88 120.73 112.24 112.00 112.59 122.38 * * * 29 ASN 29 1.320 1.218 1.513 1.531 1.456 120.53 114.41 121.52 109.83 107.80 111.65 124.02 * * 30 GLU 30 1.320 1.235 1.541 1.536 1.451 123.56 115.52 121.58 109.58 109.38 108.06 122.90 * * * 31 TYR 31 1.323 1.229 1.539 1.546 1.453 122.44 117.36 120.28 111.93 111.74 109.68 122.35 32 PHE 32 1.329 1.235 1.539 1.569 1.459 120.67 117.54 121.23 112.07 113.59 113.14 121.10 +* * +* * +* 33 PRO 33 1.337 1.242 1.512 1.520 1.442 122.79 115.46 121.23 109.81 110.20 104.50 123.31 +* * +* 34 ALA 34 1.280 1.241 1.507 1.531 1.436 122.77 118.77 119.02 110.23 108.66 109.80 122.20 +*** * * * +*** 35 PRO 35 1.350 1.243 1.525 1.533 1.458 121.74 117.74 119.67 110.54 107.89 103.33 122.59 +* +* 36 PHE 36 1.308 1.241 1.535 1.537 1.414 121.22 116.44 121.53 112.06 112.33 110.18 121.92 * ** * ** 37 PRO 37 1.332 1.234 1.513 1.525 1.439 122.84 116.65 120.70 110.94 110.37 103.48 122.61 +* +* 38 ILE 38 1.296 1.221 1.527 1.554 1.432 120.27 117.00 120.70 110.80 109.73 111.75 122.28 ** * ** 39 THR 39 1.314 1.235 1.525 1.547 1.441 120.77 115.24 121.07 109.51 111.72 111.53 123.67 * * 40 VAL 40 1.306 1.235 1.526 1.578 1.450 125.22 118.47 119.55 109.73 105.76 111.43 121.97 +* * +* * +* +* 41 ASP 41 1.299 1.233 1.495 1.540 1.448 119.81 115.90 120.85 108.94 110.75 112.40 123.25 ** * * * ** Residue-by-residue listing for refined_4 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 1.299 1.231 1.489 1.534 1.431 121.74 115.78 120.97 110.15 107.38 112.37 123.21 ** +* * * * ** 43 LEU 43 1.273 1.232 1.499 1.533 1.413 121.66 113.49 121.79 109.77 111.64 110.10 124.68 +*** * ** * * +*** 44 ASP 44 1.277 1.240 1.511 1.555 1.440 125.49 117.71 119.36 110.40 105.58 109.44 122.78 +*** * ** ** +*** 45 TYR 45 1.314 1.230 1.545 1.538 1.451 121.34 116.54 120.85 110.81 109.82 110.88 122.61 * * 46 SER 46 1.324 1.228 1.554 1.536 1.442 121.64 117.85 120.59 111.51 108.80 109.58 121.55 * * 47 GLY 47 1.310 1.236 1.526 - 1.455 120.86 116.97 120.37 - 113.68 - 122.66 * * 48 ARG 48 1.311 1.240 1.526 1.521 1.449 121.67 117.17 120.14 110.95 108.98 110.13 122.69 * * 49 SER 49 1.317 1.235 1.531 1.539 1.439 120.85 115.93 121.01 110.52 112.84 109.12 123.04 50 TRP 50 1.311 1.233 1.516 1.551 1.466 122.05 117.61 120.16 107.45 108.66 113.10 122.23 * * * +* +* 51 THR 51 1.305 1.238 1.538 1.543 1.434 119.85 115.11 121.83 111.24 108.51 111.11 123.06 +* * * +* 52 VAL 52 1.293 1.220 1.518 1.572 1.442 124.06 117.43 120.27 110.60 109.12 109.72 122.27 +** * * * +** 53 ARG 53 1.299 1.212 1.505 1.554 1.432 120.62 115.80 120.99 110.00 108.42 111.44 123.19 ** * * ** 54 MET 54 1.294 1.231 1.480 1.552 1.439 122.81 116.77 119.97 111.79 105.25 110.52 123.24 +** ** * ** +** 55 LYS 55 1.297 1.247 1.501 1.519 1.410 120.35 115.22 121.05 111.28 112.52 109.14 123.73 ** * +** +** 56 LYS 56 1.313 1.236 1.499 1.516 1.431 122.57 115.19 121.05 108.77 105.35 109.55 123.72 * * * ** ** 57 ARG 57 1.273 1.237 1.509 1.538 1.452 122.88 115.70 121.11 110.46 110.18 109.73 123.17 +*** +*** 58 GLY 58 1.299 1.242 1.509 - 1.425 120.83 116.48 120.75 - 111.03 - 122.77 ** +* ** 59 GLU 59 1.303 1.223 1.525 1.548 1.446 121.38 116.64 120.88 110.03 110.91 111.82 122.47 +* +* 60 LYS 60 1.309 1.235 1.517 1.529 1.432 121.84 115.90 121.08 111.17 111.51 111.05 122.98 * * * 61 VAL 61 1.303 1.241 1.521 1.557 1.437 122.37 116.17 120.76 110.87 108.84 111.66 123.05 +* * +* 62 PHE 62 1.307 1.243 1.503 1.549 1.437 121.62 117.48 119.89 105.98 109.19 110.30 122.64 +* * * ** ** 63 LEU 63 1.305 1.210 1.485 1.541 1.447 118.67 114.77 120.92 111.04 106.07 115.41 124.29 +* * +* +* +* +** +** 64 THR 64 1.280 1.245 1.576 1.570 1.426 124.42 117.39 120.21 113.63 109.17 105.47 122.40 +*** ** * +* +* ** +*** +*** 65 VAL 65 1.324 1.226 1.536 1.559 1.462 123.25 115.46 121.65 111.31 111.17 111.76 122.84 * * 66 GLY 66 1.299 1.232 1.479 - 1.425 121.63 113.06 122.33 - 107.44 - 124.60 ** ** +* +* +* ** 67 TRP 67 1.309 1.240 1.520 1.542 1.423 124.30 117.05 120.85 110.63 110.48 108.48 122.03 * +* * * +* 68 GLU 68 1.327 1.205 1.522 1.577 1.441 117.34 117.13 120.08 116.86 114.23 117.37 122.71 * ** ** +*** * **** **** 69 ASN 69 1.337 1.207 1.519 1.551 1.492 122.14 115.01 121.58 108.39 109.89 112.32 123.39 * * +* * +* Residue-by-residue listing for refined_4 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 1.294 1.238 1.528 1.538 1.429 124.26 116.18 120.62 111.35 110.46 108.79 123.17 ** +* * * ** 71 VAL 71 1.344 1.233 1.511 1.568 1.470 121.63 114.96 121.26 110.33 110.41 112.71 123.78 * * * 72 LYS 72 1.307 1.231 1.519 1.548 1.446 121.95 117.18 120.37 109.06 111.17 112.00 122.43 +* +* 73 ASP 73 1.332 1.234 1.514 1.516 1.472 118.90 116.82 120.43 109.07 113.59 110.91 122.68 +* +* 74 ASN 74 1.297 1.226 1.531 1.561 1.460 120.92 115.21 121.24 112.97 109.65 108.31 123.34 ** +* +* * ** 75 ASN 75 1.328 1.236 1.524 1.541 1.477 123.64 116.18 121.33 109.88 111.08 113.23 122.42 * * +* +* 76 LEU 76 1.304 1.248 1.505 1.538 1.428 120.83 114.16 121.85 110.84 111.65 113.36 123.96 +* +* * +* +* 77 GLU 77 1.289 1.247 1.498 1.518 1.431 124.22 116.30 120.18 109.30 107.55 110.04 123.52 +** * * * * +** 78 ASP 78 1.292 1.247 1.517 1.543 1.454 120.94 115.74 121.09 111.23 109.21 113.11 123.12 +** +* +** 79 GLY 79 1.298 1.229 1.502 - 1.434 121.33 115.06 121.29 - 109.33 - 123.65 ** * * ** 80 LYS 80 1.322 1.238 1.511 1.556 1.439 122.59 116.40 120.56 109.66 108.77 112.65 123.03 * * * 81 TYR 81 1.301 1.235 1.481 1.537 1.431 121.37 115.69 120.68 111.70 109.24 112.36 123.63 ** ** * * ** 82 LEU 82 1.287 1.242 1.504 1.558 1.418 121.35 114.61 121.30 111.97 111.16 112.74 124.07 +** * * ** * +** 83 GLN 83 1.293 1.237 1.495 1.523 1.430 123.99 116.08 120.46 107.84 108.71 109.66 123.45 +** * * * * +** 84 PHE 84 1.288 1.227 1.500 1.535 1.418 121.54 116.77 120.22 107.99 107.51 110.84 123.00 +** * ** * * +** 85 ILE 85 1.289 1.219 1.489 1.581 1.431 121.29 116.46 120.27 109.82 105.76 114.64 123.26 +** +* +* * +* +* +** 86 TYR 86 1.278 1.233 1.512 1.548 1.419 122.02 117.17 119.81 106.92 109.04 109.87 123.01 +*** ** +* +*** 87 ASP 87 1.332 1.235 1.500 1.543 1.474 120.50 114.46 121.20 108.08 108.17 113.45 124.33 * * * +* +* 88 ARG 88 1.355 1.227 1.547 1.557 1.463 124.71 114.26 122.35 113.37 108.56 109.86 123.32 +* * * +* +* +* 89 ASP 89 1.325 1.235 1.559 1.565 1.446 124.23 117.31 120.22 111.53 106.67 107.12 122.46 +* +* * +* +* +* 90 ARG 90 1.303 1.236 1.534 1.541 1.474 124.36 116.81 120.92 108.25 110.78 108.81 122.28 +* * +* 91 THR 91 1.309 1.238 1.527 1.565 1.429 121.07 116.76 119.84 111.96 109.38 111.54 123.23 * +* * +* 92 PHE 92 1.325 1.226 1.529 1.536 1.452 121.84 117.80 119.64 109.01 109.50 110.64 122.56 93 TYR 93 1.322 1.229 1.511 1.543 1.469 121.30 117.57 119.90 105.87 108.54 112.88 122.54 ** * ** 94 VAL 94 1.299 1.230 1.533 1.553 1.440 120.37 116.70 120.84 109.43 109.70 111.92 122.45 ** ** 95 ILE 95 1.314 1.227 1.537 1.601 1.451 121.39 116.67 120.84 113.80 107.16 111.78 122.44 * ** ** * ** 96 ILE 96 1.311 1.231 1.506 1.583 1.450 121.78 116.85 120.07 106.87 109.58 112.38 123.08 * +* * +* 97 TYR 97 1.310 1.236 1.513 1.533 1.436 120.61 115.97 120.76 109.78 106.92 111.82 123.22 * * +* +* Residue-by-residue listing for refined_4 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 1.298 1.229 1.503 - 1.429 121.51 116.60 120.61 - 110.33 - 122.79 ** * ** 99 HIS 99 1.326 1.236 1.516 1.549 1.459 121.74 114.28 121.61 108.72 112.18 113.51 124.11 +* +* 100 ASN 100 1.302 1.240 1.503 1.556 1.453 126.06 119.70 118.65 111.29 104.69 113.07 121.64 +* * * ** +* * ** +* ** 101 MET 101 1.306 1.232 1.506 1.540 1.453 117.60 115.07 121.88 113.15 113.88 112.71 123.04 +* ** +* * ** 102 CYS 102 1.294 - 1.518 1.541 1.422 122.41 - - 113.10 109.15 110.92 - ** +* +* ** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: +*** * ** ** +** ** +* * +*** ** **** * **** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_4 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 1.273 1.355 1.308 .015 +*** +* +* C-N (Pro) 1.341 .016 5 1.332 1.351 1.344 .008 C-O C-O 1.231 .020 101 1.205 1.253 1.233 .009 * * CA-C CH1E-C (except Gly) 1.525 .021 95 1.480 1.576 1.519 .017 ** ** CH2G*-C (Gly) 1.516 .018 7 1.479 1.530 1.507 .016 ** CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.529 1.531 1.530 .001 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.543 1.601 1.565 .015 ** CH1E-CH2E (the rest) 1.530 .020 75 1.515 1.577 1.539 .013 ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.410 1.492 1.444 .016 +** +* NH1-CH2G* (Gly) 1.451 .016 7 1.425 1.457 1.439 .013 +* N-CH1E (Pro) 1.466 .015 5 1.439 1.469 1.454 .012 +* ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_4 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 89 113.49 119.70 116.39 1.20 * +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 113.06 117.29 116.10 1.42 +* CH1E-C-N (Pro) 116.9 1.5 5 115.33 117.74 116.20 .90 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 121.10 124.68 122.91 .68 * * O-C-N (Pro) 122.0 1.4 5 122.59 123.39 123.04 .37 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 117.34 126.06 121.87 1.69 ** ** C-NH1-CH2G* (Gly) 120.6 1.7 7 120.83 121.95 121.35 .37 C-N-CH1E (Pro) 122.6 5.0 5 121.74 123.10 122.63 .46 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.65 122.35 120.68 .70 * CH2G*-C-O (Gly) 120.8 2.1 7 119.89 122.33 120.80 .74 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.23 111.34 110.79 .55 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 106.87 113.80 110.54 1.54 * ** CH2E-CH1E-C (the rest) 110.1 1.9 75 105.87 116.86 110.33 1.79 ** +*** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.69 114.48 109.68 2.16 ** * NH1-CH2G*-C (Gly) 112.5 2.9 7 107.44 113.68 110.81 2.00 +* N-CH1E-C (Pro) 111.8 2.5 5 107.89 112.30 110.48 1.51 +* N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.80 111.89 110.84 1.05 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 105.47 114.64 111.43 1.82 +*** +* N-CH1E-CH2E (Pro) 103.0 1.1 5 103.33 104.50 103.75 .40 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.12 117.37 110.97 1.90 +* **** ------------------------------------------------------------------------------------------------------------- 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_4 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] 78 88.6% Residues in additional allowed regions [a,b,l,p] 10 11.4% Residues in generously allowed regions [~a,~b,~l,~p] 0 .0% Residues in disallowed regions [XX] 0 .0% ---- ------ Number of non-glycine and non-proline residues 88 100.0% Number of end-residues (excl. Gly and Pro) 2 Number of glycine residues 7 Number of proline residues 5 ---- Total number of residues 102 Based on the analysis of 118 structures of resolution of at least 2.0 Angstroms and R-factor no greater than 20%, a good quality model would be expected to have over 90% in the most favoured regions [E,H,L]. S T E R E O C H E M I S T R Y O F M A I N - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. %-tage residues in A, B, L 88 88.6 83.8 10.0 .5 Inside b. Omega angle st dev 101 4.5 6.0 3.0 -.5 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 2.3 3.1 1.6 -.5 Inside e. H-bond energy st dev 61 .9 .8 .2 .7 Inside f. Overall G-factor 102 -.2 -.4 .3 .7 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 17 4.6 18.1 6.5 -2.1 BETTER b. Chi-1 trans st dev 28 6.3 19.0 5.3 -2.4 BETTER c. Chi-1 gauche plus st dev 43 6.9 17.5 4.9 -2.2 BETTER d. Chi-1 pooled st dev 88 7.5 18.2 4.8 -2.2 BETTER e. Chi-2 trans st dev 18 5.0 20.4 5.0 -3.1 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% 88.6 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 9.0 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .97 3 Residue-by-residue listing for refined_4 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.47 Chi1-chi2 distribution -.42 Chi1 only -.06 Chi3 & chi4 .31 Omega -.32 ------ -.30 ===== Main-chain covalent forces:- Main-chain bond lengths -.19 Main-chain bond angles .25 ------ .07 ===== OVERALL AVERAGE -.17 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.