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 - - - -65.2 - - - - - - - 180.0 - 33.8 - 2 ALA 2 B - - - - - - - - - - 178.4 - 34.0 - 3 ASP 3 B - - -59.7 - - - - - - - 188.3 - 34.1 - * * 4 THR 4 A - - -53.8 - - - - - - - 183.0 - 33.3 - 5 GLY 5 - - - - - - - - - - - 183.5 -1.0 - - * * 6 GLU 6 B - 185.6 - 182.0 - - - - - - 173.1 - 34.7 - * * 7 VAL 7 E B - - -62.7 - - - - - - - 178.7 -3.3 33.6 - +* +* 8 GLN 8 E B 62.1 - - 174.2 - - - - - - 179.9 - 33.5 - 9 PHE 9 E B - 185.1 - - - - - - - - 178.6 -1.9 35.2 - 10 MET 10 E B 61.2 - - 180.2 - - - - - - 182.6 - 33.2 - 11 LYS 11 E B - 175.2 - - - - - - - - 170.4 -1.1 36.3 - +* * +* 12 PRO 12 E - - - - - -81.5 - - - - - 183.2 - 39.2 - * +* +* 13 PHE 13 e B 56.0 - - - - - - - - - 180.6 -.6 32.8 - +* +* 14 ILE 14 h B - - -58.1 177.3 - - - - - - 184.9 - 35.8 - 15 SER 15 H A - - -50.0 - - -57.8 -36.5 - - - 181.4 - 33.9 - * * 16 GLU 16 H A - - -59.4 179.3 - -63.0 -19.6 - - - 182.8 - 35.2 - +* +* 17 LYS 17 H A - 183.4 - - - -109.9 -38.2 - - - 179.3 -1.8 34.7 - +*** +*** 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 ----------------------------------------------------------------------------------------------------------------------------------- 18 SER 18 H A - 180.8 - - - -65.8 -17.6 - - - 180.4 -3.3 34.4 - +* +* +* 19 SER 19 h A - - -62.2 - - - - - - - 183.0 -1.7 34.1 - 20 LYS 20 T a - - -71.2 - - - - - - - 183.6 -1.3 34.2 - * * 21 SER 21 t b 54.9 - - - - - - - - - 173.0 -1.5 35.2 - * * 22 LEU 22 E B - 195.3 - 185.4 - - - - - - 175.8 -2.2 36.7 - 23 GLU 23 E B 51.9 - - 168.4 - - - - - - 180.3 -.6 33.0 - +* +* 24 ILE 24 E B - - -58.6 177.5 - - - - - - 180.9 -3.0 33.7 - * * 25 PRO 25 h - - - - - -54.7 - - - - - 182.1 - 38.6 - * * 26 LEU 26 H A - - -63.4 - - -64.8 -38.4 - - - 179.9 - 34.7 - 27 GLY 27 H - - - - - - -70.2 -23.5 - - - 181.1 - - - * * 28 PHE 28 H A - 187.9 - - - -88.2 -19.3 - - - 179.6 - 32.2 - +* +* +* 29 ASN 29 H A - 187.8 - - - -55.5 -31.8 - - - 183.2 -1.1 36.0 - * * 30 GLU 30 h A - 193.0 - - - - - - - - 181.1 -.6 33.7 - +* +* 31 TYR 31 T A - - -67.6 - - - - - - - 181.0 -1.8 33.1 - 32 PHE 32 t B - - -53.2 - - - - - - - 177.2 -2.1 35.2 - 33 PRO 33 - - - - - -59.8 - - - - - 179.9 - 38.7 - * * 34 ALA 34 S A - - - - - - - - - - 175.8 - 32.2 - 35 PRO 35 S - - - - - -51.5 - - - - - 182.1 - 38.3 - * * * 36 PHE 36 B - - -58.8 - - - - - - - 178.8 - 35.4 - 37 PRO 37 - - - - - -74.9 - - - - - 177.2 - 38.8 - * * 38 ILE 38 e a - - -56.0 - - - - - - - 177.8 - 33.1 - 39 THR 39 E B 47.0 - - - - - - - - - 182.1 - 33.3 - * * 40 VAL 40 E B - 178.1 - - - - - - - - 178.9 -3.4 36.8 - +* +* 41 ASP 41 E B - - -65.5 - - - - - - - 181.8 -.7 32.3 - +* +* 42 LEU 42 E B - 192.3 - 171.3 - - - - - - 178.8 -3.4 35.6 - +* +* 43 LEU 43 E B - - -65.9 - - - - - - - 180.5 -3.1 33.5 - * * 44 ASP 44 E B - 176.3 - - - - - - - - 177.6 -.9 35.5 - +* +* 45 TYR 45 e A - 175.8 - - - - - - - - 176.2 -.5 32.4 - ** ** 46 SER 46 S B - 181.1 - - - - - - - - 180.5 - 35.5 - 47 GLY 47 S - - - - - - - - - - - 182.1 - - - 48 ARG 48 e B - - -56.0 - - - - - - - 178.3 - 34.4 - 49 SER 49 E B 53.0 - - - - - - - - - 180.1 - 33.7 - 50 TRP 50 E B - - -50.4 - - - - - - - 173.4 -2.1 38.1 - * * * * 51 THR 51 E B - - -56.4 - - - - - - - 188.9 - 33.3 - +* +* 52 VAL 52 E B - 186.9 - - - - - - - - 181.6 -2.7 34.3 - 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 ----------------------------------------------------------------------------------------------------------------------------------- 53 ARG 53 E B - 183.2 - 174.8 - - - - - - 182.6 -3.4 35.8 - +* +* 54 MET 54 E B - - -61.0 183.1 - - - - - - 179.1 -.9 35.3 - * * 55 LYS 55 E B - - -63.7 181.2 - - - - - - 176.6 -2.8 32.9 - 56 LYS 56 E B - - -58.0 - - - - - - - 182.7 - 36.5 - 57 ARG 57 E b - 185.4 - 178.9 - - - - - - 183.4 -1.8 33.9 - 58 GLY 58 T - - - - - - - - - - - 181.3 - - - 59 GLU 59 T A - - -59.7 - - - - - - - 181.5 - 34.6 - 60 LYS 60 E B 56.8 - - 180.6 - - - - - - 180.2 -1.0 34.9 - * * 61 VAL 61 E B - 181.9 - - - - - - - - 175.3 -1.4 34.5 - 62 PHE 62 E B - - -68.9 - - - - - - - 177.1 -3.0 33.0 - * * 63 LEU 63 E B - 200.3 - - - - - - - - 191.5 -2.0 35.8 - +* +* 64 THR 64 e a 55.5 - - - - - - - - - 184.0 -1.3 33.5 - * * 65 VAL 65 T B - 184.5 - - - - - - - - 182.8 - 34.2 - 66 GLY 66 h - - - - - - - - - - - 173.6 - - - * * 67 TRP 67 H A - 169.4 - - - -63.5 -29.6 - - - 180.1 -.7 34.3 - +* +* 68 GLU 68 H A - 188.2 - 180.1 - -69.1 -32.3 - - - 175.1 -1.0 31.6 - * * 69 ASN 69 H A - - -66.9 - - -67.8 -34.3 - - - 180.7 - 33.8 - 70 PHE 70 H A - 180.0 - - - -73.5 -47.7 - - - 180.0 -1.5 33.6 - 71 VAL 71 H A 69.5 - - - - -61.7 -41.5 - - - 178.5 -3.5 32.8 - +* +* 72 LYS 72 H A - - -60.2 - - -71.1 -42.0 - - - 184.5 -2.2 31.8 - 73 ASP 73 H A - 187.4 - - - -78.5 -39.7 - - - 186.1 -2.3 32.3 - * * * 74 ASN 74 h A - 193.0 - - - - - - - - 177.2 -3.4 33.6 - +* +* 75 ASN 75 XX - 177.4 - - - - - - - - 179.5 - 31.7 - **** **** 76 LEU 76 l - - -75.2 - - - - - - - 176.7 -2.2 30.4 - 77 GLU 77 t B - - -61.7 181.9 - - - - - - 176.0 - 34.8 - 78 ASP 78 T B - 174.1 - - - - - - - - 183.2 - 34.6 - 79 GLY 79 T - - - - - - - - - - - 175.6 - - - 80 LYS 80 e B - - -59.4 179.1 - - - - - - 180.9 -1.8 35.0 - 81 TYR 81 E B - - -61.0 - - - - - - - 182.1 -3.3 34.2 - +* +* 82 LEU 82 E B - - -59.7 179.5 - - - - - - 170.9 -1.1 35.7 - +* * +* 83 GLN 83 E B - - -62.1 180.0 - - - - - - 179.9 -1.8 35.5 - 84 PHE 84 E B - - -59.6 - - - - - - - 176.7 -3.4 35.3 - +* +* 85 ILE 85 E B - - -59.2 177.9 - - - - - - 179.8 -2.7 34.4 - 86 TYR 86 E B - 182.0 - - - - - - - - 183.5 -3.3 35.5 - +* +* 87 ASP 87 e A - 187.6 - - - - - - - - 182.9 -.5 33.9 - ** ** 88 ARG 88 S l - - -54.7 - - - - - - - 181.2 - 32.6 - 89 ASP 89 S B - 185.2 - - - - - - - - 183.1 - 36.2 - 90 ARG 90 e a - - -63.4 176.2 - - - - - - 174.9 - 34.4 - 91 THR 91 E B - - -51.9 - - - - - - - 179.9 - 35.4 - 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 ----------------------------------------------------------------------------------------------------------------------------------- 92 PHE 92 E B - - -64.8 - - - - - - - 174.5 -2.1 34.0 - 93 TYR 93 E B - - -60.9 - - - - - - - 185.7 -1.5 34.1 - 94 VAL 94 E B - 180.8 - - - - - - - - 177.2 -3.4 34.3 - +* +* 95 ILE 95 E B - - -64.2 - - - - - - - 177.9 -2.0 33.2 - 96 ILE 96 E B - 182.5 - - - - - - - - 181.5 - 34.4 - 97 TYR 97 E B 68.3 - - - - - - - - - 178.3 -2.9 32.0 - * * 98 GLY 98 S - - - - - - - - - - - 181.3 - - - 99 HIS 99 S l - 187.4 - - - - - - - - 188.3 - 32.9 - * * 100 ASN 100 b 60.3 - - - - - - - - - 173.4 - 31.1 - * * 101 MET 101 b - - -61.7 179.4 - - - - - - 178.7 -1.1 35.0 - * * 102 CYS 102 - - 185.4 - - - - - - - - - -1.1 34.2 - * * ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * * * +*** +* +* ** +* **** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 58.1 184.1 -60.8 178.6 -64.5 -70.7 -32.8 - - - 180.0 -2.0 34.4 Standard deviations: 6.6 6.5 5.3 3.8 13.1 13.5 9.2 - - - 3.7 1.0 1.7 Numbers of values: 12 34 42 22 5 15 15 0 0 0 101 57 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 - 1.242 1.502 1.543 1.464 - 116.25 120.48 110.13 109.47 111.76 123.25 * * 2 ALA 2 1.314 1.235 1.515 1.521 1.439 121.74 115.96 120.89 110.61 110.55 110.46 123.15 * * 3 ASP 3 1.296 1.238 1.513 1.539 1.444 122.32 117.43 119.96 112.18 107.39 109.89 122.61 ** * * ** 4 THR 4 1.313 1.233 1.532 1.545 1.451 120.68 116.63 120.75 110.09 111.95 111.60 122.59 * * 5 GLY 5 1.305 1.230 1.493 - 1.447 119.79 115.38 120.93 - 112.06 - 123.69 +* * +* 6 GLU 6 1.292 1.245 1.517 1.522 1.433 122.61 115.08 121.17 110.04 111.49 109.76 123.72 +** * +** 7 VAL 7 1.300 1.239 1.521 1.576 1.433 123.31 117.12 120.45 110.03 107.60 113.16 122.38 ** * * * ** 8 GLN 8 1.299 1.239 1.508 1.524 1.426 120.77 116.08 120.69 110.26 110.33 111.77 123.22 ** +* ** 9 PHE 9 1.295 1.233 1.521 1.538 1.440 122.06 116.94 120.06 111.02 108.79 108.99 122.98 ** ** 10 MET 10 1.315 1.239 1.522 1.544 1.454 121.73 116.46 120.71 110.95 109.73 111.69 122.82 11 LYS 11 1.305 1.237 1.531 1.551 1.445 121.84 117.69 120.19 109.78 110.35 108.22 122.08 +* * * +* 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 ----------------------------------------------------------------------------------------------------------------------------------- 12 PRO 12 1.346 1.243 1.529 1.546 1.454 122.44 116.94 120.41 109.93 109.21 103.88 122.66 * * 13 PHE 13 1.298 1.240 1.521 1.544 1.445 121.26 115.20 121.13 111.77 111.67 110.83 123.66 ** ** 14 ILE 14 1.306 1.234 1.522 1.556 1.437 123.52 117.29 119.86 109.90 107.52 109.85 122.85 +* * * * +* 15 SER 15 1.320 1.223 1.528 1.522 1.467 122.45 115.91 120.62 110.27 111.91 110.21 123.38 16 GLU 16 1.319 1.226 1.524 1.521 1.466 123.60 116.00 121.22 109.00 111.74 109.70 122.76 * * 17 LYS 17 1.303 1.235 1.518 1.533 1.445 121.58 114.92 121.42 111.61 109.00 109.07 123.60 +* +* 18 SER 18 1.316 1.222 1.548 1.552 1.444 123.77 116.76 120.36 111.84 110.96 108.70 122.83 * * * * * 19 SER 19 1.349 1.234 1.550 1.538 1.477 122.36 117.61 120.19 109.02 113.57 110.72 122.20 * * * 20 LYS 20 1.326 1.241 1.525 1.538 1.467 120.66 118.20 119.41 108.93 113.87 110.69 122.38 21 SER 21 1.328 1.233 1.516 1.528 1.449 119.57 115.68 120.98 109.50 112.82 109.18 123.34 * * 22 LEU 22 1.304 1.239 1.518 1.549 1.441 121.84 117.14 119.85 108.69 105.21 110.01 122.97 +* ** ** 23 GLU 23 1.303 1.233 1.524 1.526 1.437 120.67 116.30 121.34 110.80 110.26 111.80 122.34 +* * +* 24 ILE 24 1.289 1.241 1.536 1.545 1.425 121.04 117.18 120.35 111.32 109.56 110.82 122.39 +** +* * +** 25 PRO 25 1.354 1.238 1.532 1.528 1.476 123.65 114.98 121.47 110.06 113.91 103.32 123.50 * * * 26 LEU 26 1.320 1.232 1.521 1.555 1.459 124.03 115.81 121.15 109.16 110.33 111.22 123.03 * * * 27 GLY 27 1.318 1.227 1.515 - 1.444 121.16 116.50 120.87 - 112.31 - 122.62 28 PHE 28 1.319 1.225 1.533 1.544 1.448 120.95 115.65 121.14 112.37 110.08 111.43 123.20 * * 29 ASN 29 1.338 1.237 1.548 1.552 1.488 123.75 115.57 121.30 109.11 110.21 109.07 123.06 * * +* * +* 30 GLU 30 1.335 1.225 1.543 1.563 1.474 123.56 115.71 121.40 113.11 110.52 108.43 122.76 +* * +* * +* 31 TYR 31 1.300 1.226 1.523 1.532 1.457 122.12 117.64 119.95 109.79 112.48 111.78 122.41 ** ** 32 PHE 32 1.316 1.236 1.509 1.527 1.457 120.35 118.04 119.73 108.14 109.54 111.49 122.23 * * 33 PRO 33 1.343 1.259 1.540 1.538 1.464 122.55 115.62 121.25 110.05 111.89 103.83 123.13 * * 34 ALA 34 1.313 1.245 1.546 1.517 1.452 122.77 119.68 118.82 111.33 112.87 111.10 121.48 * +* * +* 35 PRO 35 1.388 1.242 1.529 1.545 1.468 122.32 115.96 120.91 110.30 111.57 104.27 123.12 +** * +** 36 PHE 36 1.309 1.243 1.529 1.525 1.417 122.50 117.83 120.35 110.29 110.18 109.04 121.80 * ** ** 37 PRO 37 1.339 1.240 1.518 1.542 1.449 122.26 116.98 120.58 109.81 110.75 104.38 122.42 * * * 38 ILE 38 1.310 1.222 1.515 1.556 1.437 119.93 116.79 120.61 110.69 108.08 112.86 122.53 * * * * 39 THR 39 1.305 1.239 1.523 1.540 1.430 121.11 114.89 121.32 110.88 111.24 111.21 123.79 +* * +* 40 VAL 40 1.300 1.219 1.529 1.576 1.447 125.55 118.57 119.45 109.30 106.57 109.26 121.97 ** * ** * +* * ** 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 ----------------------------------------------------------------------------------------------------------------------------------- 41 ASP 41 1.305 1.244 1.508 1.541 1.450 120.24 115.27 121.20 110.97 110.56 112.61 123.51 +* * +* 42 LEU 42 1.308 1.241 1.515 1.561 1.437 122.80 116.00 120.56 111.18 107.52 108.97 123.41 * +* * * +* 43 LEU 43 1.306 1.222 1.512 1.554 1.440 121.99 115.05 120.97 109.74 110.44 112.46 123.96 +* * * +* 44 ASP 44 1.288 1.231 1.516 1.559 1.454 125.06 118.24 119.14 110.84 106.65 109.46 122.59 +** * +* * +* +** 45 TYR 45 1.320 1.233 1.558 1.547 1.462 121.81 116.45 121.21 112.57 111.50 110.33 122.33 +* * +* 46 SER 46 1.318 1.231 1.541 1.551 1.435 122.69 117.97 120.24 111.52 107.58 108.40 121.78 * * * * * 47 GLY 47 1.314 1.230 1.523 - 1.460 120.08 116.37 121.01 - 112.31 - 122.62 * * 48 ARG 48 1.311 1.234 1.524 1.524 1.447 122.07 116.73 120.33 110.65 110.49 109.86 122.94 * * 49 SER 49 1.312 1.239 1.531 1.533 1.450 121.27 116.21 120.88 111.55 110.89 109.85 122.87 * * 50 TRP 50 1.316 1.231 1.515 1.524 1.431 123.42 117.13 120.13 107.62 109.54 107.85 122.75 * * +* +* 51 THR 51 1.303 1.242 1.532 1.538 1.434 120.51 115.57 121.30 111.74 107.49 111.48 123.13 +* * * * +* 52 VAL 52 1.306 1.215 1.535 1.558 1.432 122.55 115.83 121.07 110.79 111.05 110.00 123.09 +* * +* 53 ARG 53 1.299 1.240 1.529 1.530 1.438 123.67 116.59 120.42 110.94 109.59 107.78 122.99 ** * * +* ** 54 MET 54 1.323 1.234 1.497 1.534 1.462 121.74 116.68 120.62 107.66 109.85 111.78 122.69 * * * 55 LYS 55 1.299 1.231 1.515 1.517 1.445 120.32 116.03 120.94 110.69 113.01 110.95 123.03 ** ** 56 LYS 56 1.318 1.230 1.503 1.531 1.442 121.86 116.33 120.76 106.70 106.34 111.91 122.91 * +* +* +* 57 ARG 57 1.271 1.238 1.513 1.532 1.438 121.42 115.72 121.35 111.58 109.37 110.16 122.90 **** * **** 58 GLY 58 1.303 1.238 1.508 - 1.424 120.55 116.19 120.68 - 110.59 - 123.11 +* +* +* 59 GLU 59 1.309 1.231 1.522 1.549 1.451 122.11 115.26 121.77 109.59 109.29 111.15 122.97 * * 60 LYS 60 1.306 1.242 1.517 1.538 1.430 122.93 116.61 120.67 110.76 109.32 109.69 122.73 +* * +* 61 VAL 61 1.297 1.230 1.513 1.570 1.437 121.25 116.68 120.54 109.64 108.88 111.78 122.73 ** * * ** 62 PHE 62 1.300 1.239 1.482 1.531 1.427 120.94 115.31 121.34 109.60 109.69 113.57 123.34 ** ** +* +* ** 63 LEU 63 1.274 1.231 1.527 1.518 1.411 121.36 117.17 119.89 111.40 104.89 108.52 122.87 +*** ** ** * +*** 64 THR 64 1.319 1.232 1.544 1.548 1.457 120.99 116.26 121.20 110.18 115.43 109.97 122.54 +* +* 65 VAL 65 1.317 1.214 1.504 1.551 1.457 122.19 116.78 120.32 109.84 109.36 111.62 122.88 * * 66 GLY 66 1.304 1.228 1.487 - 1.434 120.69 115.33 121.13 - 110.36 - 123.53 +* +* * +* 67 TRP 67 1.328 1.220 1.495 1.544 1.437 122.23 116.05 120.83 110.18 108.11 111.66 123.05 * * * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 68 GLU 68 1.325 1.219 1.539 1.525 1.432 119.26 116.23 121.33 112.09 109.30 112.78 122.37 * * * * * 69 ASN 69 1.326 1.215 1.500 1.534 1.462 121.69 115.38 120.99 109.58 109.91 112.05 123.61 * * 70 PHE 70 1.301 1.225 1.522 1.543 1.437 123.42 116.98 120.13 112.16 110.44 109.79 122.85 ** * * ** 71 VAL 71 1.336 1.211 1.518 1.584 1.464 121.64 116.04 121.61 110.64 109.54 113.03 122.34 * +* +* 72 LYS 72 1.300 1.232 1.526 1.536 1.443 120.55 117.28 120.23 111.25 112.11 112.38 122.49 ** * ** 73 ASP 73 1.327 1.230 1.540 1.535 1.474 120.25 117.49 120.27 110.78 113.90 111.24 122.23 74 ASN 74 1.326 1.242 1.540 1.549 1.467 121.47 115.56 121.25 112.06 110.50 109.57 123.17 * * 75 ASN 75 1.347 1.226 1.516 1.534 1.492 124.37 115.21 120.81 110.98 113.62 111.92 123.98 * +* * +* 76 LEU 76 1.298 1.245 1.535 1.526 1.488 123.69 117.21 120.47 110.40 115.78 113.04 122.30 ** +* * +* * ** 77 GLU 77 1.304 1.247 1.513 1.527 1.446 120.02 115.07 120.97 107.92 110.15 112.05 123.96 +* * +* 78 ASP 78 1.320 1.238 1.519 1.536 1.457 123.50 115.91 120.89 110.27 109.97 110.10 123.19 79 GLY 79 1.303 1.229 1.495 - 1.436 120.81 115.13 121.24 - 110.31 - 123.62 +* * +* 80 LYS 80 1.307 1.236 1.520 1.530 1.435 122.63 117.46 119.92 110.39 107.67 110.13 122.61 +* * * +* 81 TYR 81 1.308 1.237 1.523 1.538 1.453 122.10 117.08 120.09 110.37 109.72 110.77 122.84 +* +* 82 LEU 82 1.326 1.241 1.526 1.535 1.462 121.52 115.43 120.72 107.73 112.15 110.44 123.84 * * 83 GLN 83 1.329 1.230 1.511 1.546 1.462 123.08 117.22 119.83 107.48 106.79 112.48 122.94 * +* * +* 84 PHE 84 1.299 1.230 1.496 1.532 1.447 121.33 116.46 120.24 108.90 109.70 110.74 123.28 ** * ** 85 ILE 85 1.299 1.240 1.520 1.552 1.436 121.33 116.01 120.64 109.88 108.77 111.46 123.34 ** * ** 86 TYR 86 1.308 1.213 1.526 1.551 1.441 122.15 117.32 120.24 111.51 107.81 108.38 122.44 * * * * * 87 ASP 87 1.319 1.219 1.527 1.551 1.482 121.08 114.58 122.05 111.54 109.85 109.87 123.31 * * * 88 ARG 88 1.335 1.223 1.519 1.550 1.486 124.42 115.27 121.34 110.23 109.91 112.97 123.33 * * +* * +* 89 ASP 89 1.311 1.221 1.485 1.544 1.405 123.88 115.90 120.58 109.93 106.49 109.74 123.43 * +* +** * +* +** 90 ARG 90 1.255 1.219 1.524 1.533 1.445 122.91 115.49 121.59 111.49 109.98 109.28 122.92 *5.3* *5.3* 91 THR 91 1.312 1.238 1.536 1.539 1.439 122.10 117.26 119.98 109.10 108.44 110.59 122.76 * * 92 PHE 92 1.324 1.231 1.504 1.535 1.449 120.89 115.64 120.98 108.84 111.17 112.12 123.38 * * 93 TYR 93 1.298 1.238 1.500 1.534 1.440 122.25 116.38 120.31 111.14 107.04 111.10 123.26 ** * * ** 94 VAL 94 1.302 1.222 1.511 1.557 1.435 121.22 115.98 120.92 109.97 110.78 110.99 123.06 +* * +* 95 ILE 95 1.304 1.245 1.528 1.588 1.440 121.59 116.45 120.20 109.70 109.00 113.60 123.34 +* +* * +* 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 ----------------------------------------------------------------------------------------------------------------------------------- 96 ILE 96 1.319 1.240 1.545 1.591 1.447 122.12 116.52 121.37 111.11 107.99 110.71 122.06 +* * +* 97 TYR 97 1.309 1.237 1.511 1.549 1.448 121.07 116.11 120.72 111.39 110.91 112.60 123.16 * * * 98 GLY 98 1.301 1.226 1.490 - 1.429 121.07 115.75 120.17 - 111.31 - 124.08 +* * * +* 99 HIS 99 1.337 1.234 1.532 1.552 1.462 123.38 115.27 121.62 112.82 108.81 110.56 123.02 * * * 100 ASN 100 1.312 1.230 1.524 1.558 1.452 121.92 115.51 121.75 111.37 114.36 112.34 122.72 * * * * * 101 MET 101 1.321 1.239 1.518 1.530 1.450 121.45 117.09 120.23 108.09 108.85 111.97 122.63 * * 102 CYS 102 1.299 - 1.516 1.540 1.434 121.10 - - 111.72 108.25 110.04 - ** * * ** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *5.3* * ** +* +** ** +* * +* ** +* * *5.3* ----------------------------------------------------------------------------------------------------------------------------------- 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 1.255 1.349 1.310 .015 *5.3* * * C-N (Pro) 1.341 .016 5 1.339 1.388 1.354 .018 +** C-O C-O 1.231 .020 101 1.211 1.259 1.233 .009 * * CA-C CH1E-C (except Gly) 1.525 .021 95 1.482 1.558 1.522 .014 ** +* CH2G*-C (Gly) 1.516 .018 7 1.487 1.523 1.502 .013 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.517 1.521 1.519 .002 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.538 1.591 1.560 .017 +* CH1E-CH2E (the rest) 1.530 .020 75 1.517 1.563 1.538 .011 +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.405 1.492 1.448 .016 +** +* NH1-CH2G* (Gly) 1.451 .016 7 1.424 1.460 1.439 .011 +* N-CH1E (Pro) 1.466 .015 5 1.449 1.476 1.462 .010 * ------------------------------------------------------------------------------------------------------------- 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 89 114.58 119.68 116.41 .95 +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 115.13 116.50 115.81 .51 CH1E-C-N (Pro) 116.9 1.5 5 114.98 116.98 116.10 .77 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 121.48 124.08 122.93 .52 O-C-N (Pro) 122.0 1.4 5 122.42 123.50 122.97 .38 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 119.26 125.55 122.01 1.23 * ** C-NH1-CH2G* (Gly) 120.6 1.7 7 119.79 121.16 120.59 .46 C-N-CH1E (Pro) 122.6 5.0 5 122.26 123.65 122.65 .51 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.82 122.05 120.68 .61 * CH2G*-C-O (Gly) 120.8 2.1 7 120.17 121.24 120.86 .33 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.61 111.33 110.97 .36 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 109.10 111.74 110.27 .69 * CH2E-CH1E-C (the rest) 110.1 1.9 75 106.70 113.11 110.35 1.36 +* +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.89 115.78 109.94 2.11 ** +* NH1-CH2G*-C (Gly) 112.5 2.9 7 110.31 112.31 111.32 .84 N-CH1E-C (Pro) 111.8 2.5 5 109.21 113.91 111.47 1.54 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 110.46 111.10 110.78 .32 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 109.26 113.60 111.33 1.19 * * N-CH1E-CH2E (Pro) 103.0 1.1 5 103.32 104.38 103.94 .38 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.78 113.57 110.61 1.42 +* +* ------------------------------------------------------------------------------------------------------------- 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] 76 86.4% Residues in additional allowed regions [a,b,l,p] 11 12.5% Residues in generously allowed regions [~a,~b,~l,~p] 0 .0% Residues in disallowed regions [XX] 1 1.1% ---- ------ Number of non-glycine and non-proline residues 88 100.0% Number of end-residues (excl. Gly and Pro) 2 Number of glycine residues 7 Number of proline residues 5 ---- Total number of residues 102 Based on the analysis of 118 structures of resolution of at least 2.0 Angstroms and R-factor no greater than 20%, a good quality model would be expected to have over 90% in the most favoured regions [E,H,L]. S T E R E O C H E M I S T R Y O F M A I N - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. %-tage residues in A, B, L 88 86.4 83.8 10.0 .3 Inside b. Omega angle st dev 101 3.7 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 57 1.0 .8 .2 .8 Inside f. Overall G-factor 102 .0 -.4 .3 1.3 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 12 6.6 18.1 6.5 -1.8 BETTER b. Chi-1 trans st dev 34 6.5 19.0 5.3 -2.4 BETTER c. Chi-1 gauche plus st dev 42 5.3 17.5 4.9 -2.5 BETTER d. Chi-1 pooled st dev 88 7.6 18.2 4.8 -2.2 BETTER e. Chi-2 trans st dev 22 3.8 20.4 5.0 -3.3 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% 86.4 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 8.0 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 -.48 Chi1-chi2 distribution -.12 Chi1 only .28 Chi3 & chi4 .36 Omega -.02 ------ -.12 ===== Main-chain covalent forces:- Main-chain bond lengths -.01 Main-chain bond angles .43 ------ .24 ===== OVERALL AVERAGE .01 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.