Residue-by-residue listing for refined_16 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 - - 180.0 - 182.0 - - - - - - 176.6 - 34.3 - 2 ALA 2 B - - - - - - - - - - 183.2 - 33.7 - 3 ASP 3 S b - 176.7 - - - - - - - - 176.8 - 31.6 - 4 THR 4 a - - -52.0 - - - - - - - 176.9 -.9 35.6 - +* +* 5 GLY 5 - - - - - - - - - - - 183.5 - - - 6 GLU 6 b - 178.7 - 184.7 - - - - - - 169.9 - 36.5 - +* +* 7 VAL 7 E B - - -57.0 - - - - - - - 184.4 -2.5 32.0 - 8 GLN 8 E B - - -59.4 184.4 - - - - - - 178.8 - 34.1 - 9 PHE 9 E B - 186.8 - - - - - - - - 182.4 -2.2 35.4 - 10 MET 10 E B - 181.5 - 179.9 - - - - - - 178.9 - 34.9 - 11 LYS 11 E B - 180.4 - - - - - - - - 176.5 -1.1 35.1 - * * 12 PRO 12 - - - - - -54.0 - - - - - 179.8 - 38.7 - * * * 13 PHE 13 B 47.1 - - - - - - - - - 174.5 - 35.8 - * * 14 ILE 14 h B - - -58.6 178.8 - - - - - - 184.1 -.6 33.7 - +* +* 15 SER 15 H A - - -55.8 - - -55.7 -29.1 - - - 181.2 - 33.6 - 16 GLU 16 H A - - -57.8 179.2 - -61.4 -24.4 - - - 175.6 - 33.8 - * * 17 LYS 17 H a 50.1 - - 164.2 - -110.9 -40.2 - - - 184.2 -2.3 31.3 - +*** +*** 18 SER 18 H A 59.7 - - - - -74.4 6.7 - - - 167.4 -3.2 31.5 - **** ** +* **** Residue-by-residue listing for refined_16 Page 2 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 19 SER 19 h A - - -62.6 - - - - - - - 183.4 -.9 32.8 - * * 20 LYS 20 T a 58.5 - - 180.5 - - - - - - 189.8 -2.4 35.5 - +* +* 21 SER 21 t B 53.8 - - - - - - - - - 177.8 -3.6 34.8 - ** ** 22 LEU 22 E B - 179.2 - - - - - - - - 177.6 -1.8 34.6 - 23 GLU 23 E B - - -65.7 186.3 - - - - - - 172.6 - 35.9 - * * 24 ILE 24 e B - - -69.7 180.4 - - - - - - 179.4 -1.7 32.8 - 25 PRO 25 h - - - - - -73.2 - - - - - 183.5 - 38.1 - * * 26 LEU 26 H A - - -70.7 - - -57.1 -39.1 - - - 179.7 - 32.5 - 27 GLY 27 H - - - - - - -67.0 -29.7 - - - 184.2 - - - 28 PHE 28 H A - 190.4 - - - -86.8 -20.8 - - - 177.7 -.9 32.8 - +* +* +* +* 29 ASN 29 H A - - -64.1 - - -56.3 -32.4 - - - 184.9 -1.5 35.9 - 30 GLU 30 h A - 182.0 - 181.1 - - - - - - 178.9 -.6 33.2 - +* +* 31 TYR 31 T A - - -64.6 - - - - - - - 178.9 -1.7 33.0 - 32 PHE 32 t B - - -61.3 - - - - - - - 184.5 -1.8 33.3 - 33 PRO 33 - - - - - -74.7 - - - - - 177.7 - 38.6 - * * 34 ALA 34 S A - - - - - - - - - - 175.3 - 32.2 - 35 PRO 35 S - - - - - -61.5 - - - - - 182.4 - 38.5 - * * 36 PHE 36 B - - -61.5 - - - - - - - 175.5 - 35.0 - 37 PRO 37 - - - - - -70.0 - - - - - 182.6 - 38.5 - * * 38 ILE 38 e a - - -61.5 - - - - - - - 184.3 - 33.2 - 39 THR 39 E B 43.8 - - - - - - - - - 177.0 - 33.7 - * * 40 VAL 40 E B - 175.0 - - - - - - - - 179.2 -2.3 35.6 - 41 ASP 41 E B - - -63.3 - - - - - - - 184.2 -1.3 32.9 - * * 42 LEU 42 E B - 192.6 - 166.6 - - - - - - 179.2 -2.8 34.9 - * * 43 LEU 43 E B - - -81.3 - - - - - - - 178.9 -3.5 33.9 - +* +* 44 ASP 44 E B - 176.3 - - - - - - - - 179.0 -1.7 35.5 - 45 TYR 45 e A - 181.3 - - - - - - - - 180.5 -.5 33.9 - ** ** 46 SER 46 T A - 182.5 - - - - - - - - 178.9 - 33.8 - 47 GLY 47 t - - - - - - - - - - - 180.1 -.8 - - +* +* 48 ARG 48 e B - - -61.0 183.0 - - - - - - 179.6 - 33.5 - 49 SER 49 E B 53.9 - - - - - - - - - 179.7 - 34.8 - 50 TRP 50 E B - - -52.4 - - - - - - - 172.8 -1.7 38.0 - * * * 51 THR 51 E B - - -55.3 - - - - - - - 185.3 - 34.5 - 52 VAL 52 E B - - -60.1 - - - - - - - 181.3 -3.2 33.4 - * * 53 ARG 53 E B - - -58.0 182.3 - - - - - - 183.1 -2.5 34.0 - 54 MET 54 E B - - -61.3 183.0 - - - - - - 177.4 -2.0 35.8 - 55 LYS 55 E B - - -60.5 178.7 - - - - - - 178.3 -1.1 34.0 - * * Residue-by-residue listing for refined_16 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 59.1 - - 172.2 - - - - - - 180.3 -.5 31.3 - ** ** 57 ARG 57 E B - - -63.1 185.7 - - - - - - 179.1 -1.5 33.8 - 58 GLY 58 T - - - - - - - - - - - 184.6 - - - 59 GLU 59 T A - - -61.0 - - - - - - - 186.8 - 35.0 - * * 60 LYS 60 E B 59.6 - - 181.0 - - - - - - 169.8 -.7 37.0 - +* +* +* 61 VAL 61 E B - 181.6 - - - - - - - - 183.9 - 34.3 - 62 PHE 62 E B - 188.9 - - - - - - - - 184.4 -2.6 35.3 - 63 LEU 63 E B - - -58.0 - - - - - - - 178.4 -2.6 33.8 - 64 THR 64 e a - 175.5 - - - - - - - - 182.1 -.7 30.4 - +* * +* 65 VAL 65 T B - 185.0 - - - - - - - - 181.6 - 34.0 - 66 GLY 66 h - - - - - - - - - - - 174.9 - - - 67 TRP 67 H A - 175.8 - - - -68.0 -31.7 - - - 179.0 -.8 35.0 - +* +* 68 GLU 68 H A - 177.5 - - - -60.7 -31.0 - - - 175.8 -1.9 33.1 - 69 ASN 69 H A - - -65.6 - - -69.5 -47.8 - - - 183.4 - 34.3 - 70 PHE 70 H A - 168.9 - - - -73.2 -43.2 - - - 185.4 -1.5 33.8 - 71 VAL 71 H A 79.8 - - - - -64.1 -46.0 - - - 177.0 -4.0 32.3 - +** +** 72 LYS 72 H A - - -61.6 181.4 - -72.3 -31.3 - - - 181.2 -1.6 32.0 - 73 ASP 73 H A - 185.8 - - - -69.5 -39.1 - - - 184.9 -1.7 33.3 - 74 ASN 74 h A - 189.9 - - - - - - - - 178.3 -3.0 34.2 - * * 75 ASN 75 XX - 183.9 - - - - - - - - 177.5 - 32.5 - **** **** 76 LEU 76 l - - -64.0 184.1 - - - - - - 179.4 -2.8 28.3 - * +* +* 77 GLU 77 t B 62.5 - - 177.1 - - - - - - 180.0 - 34.6 - 78 ASP 78 T b - 185.7 - - - - - - - - 182.6 - 36.3 - 79 GLY 79 T - - - - - - - - - - - 177.8 - - - 80 LYS 80 t B - - -72.7 - - - - - - - 180.5 -2.7 35.1 - 81 TYR 81 E B - - -59.9 - - - - - - - 185.8 -.9 35.6 - * * * 82 LEU 82 E B - 184.5 - - - - - - - - 181.1 -.5 35.9 - ** ** 83 GLN 83 E B - 188.8 - - - - - - - - 177.6 -1.1 36.8 - * * 84 PHE 84 E B - - -62.6 - - - - - - - 174.8 -3.5 34.8 - +* +* 85 ILE 85 E B - - -59.9 177.3 - - - - - - 187.1 -3.1 34.5 - * * * 86 TYR 86 E B - 180.5 - - - - - - - - 175.6 -3.5 35.2 - +* +* 87 ASP 87 e b - 193.5 - - - - - - - - 179.4 -.6 35.2 - +* +* 88 ARG 88 S A - - -54.6 - - - - - - - 180.1 - 33.2 - 89 ASP 89 S b - 191.1 - - - - - - - - 184.6 - 35.6 - 90 ARG 90 e A - 186.7 - - - - - - - - 182.8 - 34.1 - 91 THR 91 E B - 182.8 - - - - - - - - 175.1 - 32.8 - 92 PHE 92 E B - - -69.7 - - - - - - - 175.6 -1.7 35.4 - 93 TYR 93 E B - - -55.0 - - - - - - - 182.2 -2.9 34.8 - * * 94 VAL 94 E B 65.1 - - - - - - - - - 175.8 -3.4 32.9 - +* +* Residue-by-residue listing for refined_16 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 ----------------------------------------------------------------------------------------------------------------------------------- 95 ILE 95 E B - 182.4 - 179.9 - - - - - - 182.1 -1.4 33.4 - 96 ILE 96 E B - - -58.0 - - - - - - - 176.9 - 35.0 - 97 TYR 97 E B - - -62.0 - - - - - - - 184.3 -.6 32.7 - +* +* 98 GLY 98 S - - - - - - - - - - - 180.6 -.6 - - +* +* 99 HIS 99 B - - -64.0 - - - - - - - 173.5 - 34.0 - * * 100 ASN 100 b - 186.4 - - - - - - - - 187.5 - 34.4 - * * 101 MET 101 b - 190.7 - - - - - - - - 180.6 - 36.2 - 102 CYS 102 - - - -57.9 - - - - - - - - - 34.7 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * * +*** **** ** +** +* **** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 57.7 183.1 -61.6 179.7 -66.7 -69.8 -31.9 - - - 179.9 -1.9 34.3 Standard deviations: 9.4 5.7 5.6 5.4 8.7 14.0 13.2 - - - 4.0 1.0 1.8 Numbers of values: 12 35 41 24 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_16 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 1.511 1.537 1.452 - 116.46 120.68 109.70 109.86 111.27 122.85 2 ALA 2 1.296 1.251 1.517 1.519 1.431 121.61 117.10 120.43 111.60 108.20 110.73 122.47 ** * * * ** 3 ASP 3 1.298 1.232 1.509 1.534 1.437 120.51 115.21 121.47 112.05 112.29 111.86 123.26 ** * * ** 4 THR 4 1.303 1.239 1.524 1.537 1.438 122.59 115.59 121.66 109.52 108.01 110.04 122.74 +* * * +* 5 GLY 5 1.310 1.241 1.484 - 1.411 120.30 115.18 121.17 - 113.01 - 123.65 * +* ** ** 6 GLU 6 1.289 1.237 1.520 1.530 1.426 122.13 116.80 120.64 108.82 111.20 108.70 122.52 +** +* * +** 7 VAL 7 1.303 1.233 1.513 1.574 1.441 120.73 118.03 119.90 111.69 106.36 114.21 121.98 +* * * +* +* +* 8 GLN 8 1.304 1.239 1.504 1.515 1.432 119.77 115.18 121.26 109.77 112.22 110.63 123.55 +* * * +* 9 PHE 9 1.296 1.227 1.515 1.532 1.425 122.24 116.92 119.87 110.92 107.90 109.10 123.21 ** +* * ** 10 MET 10 1.301 1.229 1.514 1.545 1.449 121.77 117.02 120.33 110.13 109.50 110.22 122.64 +* +* 11 LYS 11 1.311 1.236 1.513 1.551 1.444 121.34 118.77 119.15 109.89 107.71 110.72 121.98 * * * * * Residue-by-residue listing for refined_16 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 1.356 1.249 1.532 1.543 1.452 121.72 113.92 122.11 110.18 112.15 103.87 123.96 +* * +* 13 PHE 13 1.292 1.225 1.527 1.541 1.426 124.71 116.79 121.04 111.09 111.71 107.31 122.11 +** +* +* +* +** 14 ILE 14 1.309 1.229 1.523 1.563 1.457 120.30 117.34 119.33 110.11 108.47 112.38 123.33 * * 15 SER 15 1.330 1.221 1.525 1.527 1.480 123.11 116.27 120.72 109.79 112.83 110.85 122.97 * * 16 GLU 16 1.306 1.234 1.523 1.514 1.454 122.75 116.07 121.03 111.21 110.63 109.96 122.89 +* +* 17 LYS 17 1.317 1.223 1.499 1.538 1.433 120.86 116.63 120.19 110.80 110.77 114.16 123.09 * * ** ** 18 SER 18 1.329 1.212 1.537 1.532 1.450 122.16 117.20 121.25 112.68 112.70 110.90 121.53 * * 19 SER 19 1.305 1.228 1.552 1.528 1.437 119.17 117.27 120.35 111.16 110.27 111.60 122.37 +* * * * +* 20 LYS 20 1.362 1.222 1.541 1.522 1.461 121.07 117.36 120.50 109.00 114.52 108.43 122.13 ** * * ** 21 SER 21 1.296 1.238 1.541 1.520 1.450 121.02 115.89 121.03 110.94 114.15 107.63 123.07 ** * +* ** 22 LEU 22 1.331 1.240 1.518 1.529 1.458 122.85 115.51 120.81 108.48 110.34 111.77 123.68 23 GLU 23 1.313 1.227 1.524 1.531 1.438 123.00 117.10 120.10 107.95 110.60 110.47 122.79 * * * * 24 ILE 24 1.309 1.233 1.534 1.568 1.449 121.74 117.97 120.24 111.25 109.03 112.42 121.66 * * * 25 PRO 25 1.347 1.242 1.531 1.523 1.457 122.20 115.57 120.94 110.83 112.57 103.69 123.46 * * 26 LEU 26 1.325 1.232 1.517 1.548 1.462 123.49 116.59 120.36 110.42 112.50 112.19 123.04 27 GLY 27 1.318 1.242 1.525 - 1.449 120.64 116.69 120.63 - 112.94 - 122.64 28 PHE 28 1.329 1.232 1.535 1.541 1.450 121.13 116.24 120.84 111.84 110.90 110.82 122.89 29 ASN 29 1.338 1.231 1.529 1.541 1.487 122.43 115.44 121.12 106.55 110.54 111.62 123.42 +* +* +* 30 GLU 30 1.332 1.234 1.537 1.534 1.466 123.84 116.53 121.08 111.70 112.94 109.45 122.37 * * 31 TYR 31 1.304 1.238 1.521 1.537 1.463 120.96 115.52 121.57 110.61 110.16 112.01 122.91 +* +* 32 PHE 32 1.306 1.243 1.531 1.533 1.434 122.07 118.58 119.81 112.43 109.30 110.19 121.61 +* * * * +* 33 PRO 33 1.347 1.252 1.527 1.547 1.457 122.49 114.83 121.48 110.20 113.32 103.74 123.69 * * * * 34 ALA 34 1.321 1.237 1.542 1.527 1.447 122.62 119.70 119.28 111.82 111.59 111.34 121.02 +* * +* 35 PRO 35 1.382 1.239 1.529 1.540 1.465 121.64 116.49 120.66 110.25 110.77 104.21 122.85 +** * +** 36 PHE 36 1.310 1.244 1.530 1.524 1.427 122.14 117.66 120.24 110.07 111.24 109.33 122.07 * +* +* 37 PRO 37 1.349 1.230 1.513 1.540 1.446 122.18 116.83 120.56 110.24 108.96 104.72 122.60 * * +* +* 38 ILE 38 1.289 1.240 1.518 1.558 1.429 120.67 116.38 120.54 110.79 111.28 111.51 123.06 +** +* +** 39 THR 39 1.317 1.232 1.520 1.545 1.441 121.65 114.82 121.23 109.79 112.83 111.08 123.92 40 VAL 40 1.306 1.222 1.534 1.572 1.455 124.90 118.43 119.39 109.72 107.18 110.34 122.17 +* * +* * * +* 41 ASP 41 1.317 1.247 1.504 1.533 1.459 120.60 115.62 121.00 110.33 109.74 112.56 123.38 * * * Residue-by-residue listing for refined_16 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 1.302 1.234 1.529 1.553 1.435 122.00 115.63 120.60 112.28 109.27 108.21 123.75 +* * * * * +* 43 LEU 43 1.316 1.209 1.513 1.549 1.455 123.72 115.45 121.09 109.46 111.06 111.82 123.46 * * * 44 ASP 44 1.289 1.242 1.515 1.539 1.455 124.15 116.62 120.11 110.01 109.54 109.33 123.27 +** * +** 45 TYR 45 1.322 1.233 1.544 1.544 1.453 122.97 117.10 120.46 110.84 111.38 110.18 122.42 46 SER 46 1.332 1.229 1.535 1.543 1.451 121.75 116.36 120.84 111.44 110.24 110.10 122.76 47 GLY 47 1.328 1.231 1.509 - 1.445 120.44 117.02 120.43 - 113.14 - 122.55 48 ARG 48 1.319 1.240 1.516 1.531 1.461 120.68 116.34 120.41 109.94 110.49 111.85 123.25 49 SER 49 1.315 1.237 1.523 1.528 1.441 121.64 115.43 121.16 110.41 110.86 109.46 123.40 50 TRP 50 1.295 1.241 1.491 1.522 1.411 123.95 116.77 120.18 108.06 108.72 107.86 123.02 ** +* ** * * +* ** 51 THR 51 1.287 1.240 1.527 1.541 1.412 120.12 116.27 120.88 111.12 106.29 110.87 122.84 +** ** +* +** 52 VAL 52 1.300 1.234 1.500 1.566 1.431 121.58 116.04 120.77 110.29 110.00 112.48 123.16 ** * * ** 53 ARG 53 1.299 1.238 1.498 1.528 1.427 121.50 116.01 120.68 111.57 109.32 110.20 123.31 ** * +* ** 54 MET 54 1.301 1.219 1.484 1.525 1.440 121.26 116.77 120.60 107.70 110.22 111.05 122.63 ** +* * ** 55 LYS 55 1.299 1.228 1.512 1.521 1.431 119.32 117.11 120.66 111.14 110.39 109.97 122.22 ** * * ** 56 LYS 56 1.311 1.240 1.496 1.539 1.421 120.39 114.68 121.61 111.82 110.36 113.47 123.68 * * +* +* +* 57 ARG 57 1.285 1.243 1.504 1.532 1.442 122.62 115.81 121.13 109.47 110.18 112.08 123.05 *** * *** 58 GLY 58 1.292 1.226 1.493 - 1.414 120.43 116.17 120.70 - 111.40 - 123.09 +** * ** +** 59 GLU 59 1.303 1.230 1.518 1.547 1.450 121.91 116.69 120.35 108.16 111.52 111.34 122.96 +* * +* 60 LYS 60 1.308 1.244 1.509 1.528 1.427 121.62 115.70 120.88 108.57 111.25 108.19 123.41 * +* * +* 61 VAL 61 1.306 1.236 1.518 1.549 1.426 121.00 116.99 120.53 109.61 106.22 112.66 122.45 +* +* +* +* 62 PHE 62 1.294 1.236 1.514 1.537 1.426 120.33 116.64 120.85 111.86 108.30 108.29 122.51 ** +* * * ** 63 LEU 63 1.292 1.230 1.483 1.540 1.443 120.47 115.80 120.44 109.31 110.51 112.44 123.76 +** +* * +** 64 THR 64 1.302 1.224 1.549 1.571 1.429 121.03 118.23 120.02 113.64 112.16 112.11 121.67 +* * * +* * ** ** 65 VAL 65 1.329 1.240 1.529 1.556 1.456 120.87 116.94 120.61 109.93 109.37 111.68 122.40 66 GLY 66 1.314 1.224 1.499 - 1.447 120.26 115.40 121.39 - 111.30 - 123.21 * * 67 TRP 67 1.310 1.196 1.494 1.535 1.431 122.62 115.02 121.06 109.80 107.52 111.00 123.87 * +* * * * +* 68 GLU 68 1.311 1.231 1.549 1.558 1.447 123.42 115.33 121.59 115.31 109.44 107.56 122.93 * * * +** +* +** 69 ASN 69 1.320 1.207 1.496 1.536 1.454 123.09 115.89 120.55 110.00 109.79 111.10 123.44 * * * 70 PHE 70 1.308 1.234 1.505 1.540 1.450 122.23 115.69 120.77 110.08 112.03 110.99 123.53 +* +* 71 VAL 71 1.299 1.218 1.519 1.565 1.418 121.99 116.54 120.57 112.53 109.90 111.73 122.85 ** ** +* ** Residue-by-residue listing for refined_16 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 ----------------------------------------------------------------------------------------------------------------------------------- 72 LYS 72 1.324 1.239 1.518 1.526 1.437 120.67 116.65 120.69 111.79 110.97 111.96 122.66 * * 73 ASP 73 1.339 1.227 1.526 1.526 1.472 120.48 116.85 120.75 109.34 112.43 111.91 122.38 74 ASN 74 1.317 1.235 1.522 1.541 1.450 121.26 114.71 121.58 112.05 109.25 109.21 123.70 * * 75 ASN 75 1.340 1.221 1.517 1.537 1.479 125.11 114.98 120.83 111.66 111.32 111.15 124.18 * +* +* 76 LEU 76 1.304 1.225 1.520 1.524 1.476 124.12 116.76 121.13 112.11 115.63 114.02 122.10 +* * * +* ** ** 77 GLU 77 1.284 1.252 1.505 1.522 1.438 119.91 115.57 120.10 109.34 109.04 111.40 124.33 *** * * *** 78 ASP 78 1.324 1.236 1.521 1.534 1.456 123.07 116.17 121.00 108.57 108.83 109.63 122.82 79 GLY 79 1.296 1.222 1.504 - 1.431 121.14 116.46 120.66 - 110.67 - 122.88 ** * ** 80 LYS 80 1.333 1.202 1.506 1.561 1.455 120.63 117.43 119.76 108.09 107.65 112.65 122.78 * +* * * * +* 81 TYR 81 1.296 1.233 1.509 1.525 1.457 121.55 117.23 119.78 109.55 107.98 109.89 122.97 ** * ** 82 LEU 82 1.311 1.233 1.518 1.525 1.431 120.81 115.80 120.68 110.73 109.94 107.81 123.51 * * +* +* 83 GLN 83 1.313 1.235 1.518 1.524 1.450 122.20 116.56 120.32 107.23 109.10 109.98 123.12 * +* +* 84 PHE 84 1.300 1.230 1.513 1.530 1.441 122.01 116.31 120.55 108.97 110.32 111.06 123.12 ** ** 85 ILE 85 1.303 1.236 1.520 1.548 1.443 122.32 116.09 120.69 110.10 107.37 111.39 123.21 +* * +* 86 TYR 86 1.298 1.239 1.537 1.558 1.440 121.96 115.48 120.93 112.46 110.98 107.13 123.53 ** * * +* ** 87 ASP 87 1.313 1.202 1.533 1.558 1.462 123.90 120.47 118.76 111.02 103.81 110.20 120.76 * * * * ** * +** * +** 88 ARG 88 1.295 1.245 1.524 1.532 1.461 119.92 115.17 121.40 110.72 109.74 111.74 123.39 ** ** 89 ASP 89 1.326 1.234 1.538 1.555 1.424 123.60 118.05 120.30 111.99 106.33 108.34 121.65 * +* * +* * +* 90 ARG 90 1.277 1.231 1.528 1.553 1.446 121.12 116.12 121.40 111.69 110.03 109.59 122.42 +*** * +*** 91 THR 91 1.302 1.240 1.535 1.562 1.433 120.81 115.36 121.17 111.09 111.79 111.63 123.38 +* * +* 92 PHE 92 1.318 1.228 1.510 1.541 1.452 123.17 117.05 120.04 107.85 108.53 111.84 122.90 * * 93 TYR 93 1.298 1.234 1.515 1.537 1.446 121.31 117.97 119.85 109.63 107.20 111.32 122.16 ** * ** 94 VAL 94 1.301 1.243 1.529 1.564 1.447 119.65 115.33 121.21 110.73 111.29 111.97 123.43 +* * +* 95 ILE 95 1.312 1.236 1.522 1.569 1.434 123.02 116.82 120.47 111.00 107.90 112.33 122.66 * * * * * 96 ILE 96 1.301 1.234 1.513 1.562 1.439 121.28 117.08 120.31 109.58 109.25 110.95 122.61 +* * +* 97 TYR 97 1.307 1.239 1.499 1.529 1.435 119.75 115.05 121.11 111.08 108.42 112.77 123.80 +* * * * * +* 98 GLY 98 1.286 1.241 1.492 - 1.419 121.97 117.40 120.10 - 108.85 - 122.48 *** * +* * *** 99 HIS 99 1.293 1.239 1.495 1.543 1.438 120.86 114.25 121.29 109.09 111.40 112.03 124.45 +** * * +** Residue-by-residue listing for refined_16 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 ----------------------------------------------------------------------------------------------------------------------------------- 100 ASN 100 1.297 1.236 1.518 1.548 1.435 124.05 114.74 121.85 111.42 104.85 111.06 123.12 ** * * ** ** 101 MET 101 1.302 1.232 1.510 1.562 1.440 123.05 115.96 120.91 112.17 107.08 107.04 122.97 +* +* * * ** ** 102 CYS 102 1.309 - 1.527 1.543 1.440 122.03 - - 110.50 108.89 110.22 - * * ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: +*** +* +* +* ** +* ** * +** +** ** * +*** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_16 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 1.277 1.362 1.309 .015 +*** ** * C-N (Pro) 1.341 .016 5 1.347 1.382 1.356 .013 +** C-O C-O 1.231 .020 101 1.196 1.252 1.233 .010 +* * CA-C CH1E-C (except Gly) 1.525 .021 95 1.483 1.552 1.519 .014 +* * CH2G*-C (Gly) 1.516 .018 7 1.484 1.525 1.501 .013 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.519 1.527 1.523 .004 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.537 1.574 1.560 .011 * CH1E-CH2E (the rest) 1.530 .020 75 1.514 1.562 1.536 .011 +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.411 1.487 1.444 .015 ** +* NH1-CH2G* (Gly) 1.451 .016 7 1.411 1.449 1.431 .015 ** * N-CH1E (Pro) 1.466 .015 5 1.446 1.465 1.455 .006 * ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_16 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 89 114.25 120.47 116.45 1.10 ** CH2G*-C-NH1 (Gly) 116.4 2.1 7 115.18 117.40 116.33 .76 CH1E-C-N (Pro) 116.9 1.5 5 113.92 116.83 115.53 1.07 +* O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.76 124.45 122.89 .67 * O-C-N (Pro) 122.0 1.4 5 122.60 123.96 123.31 .51 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 119.17 125.11 121.84 1.32 * +* C-NH1-CH2G* (Gly) 120.6 1.7 7 120.26 121.97 120.74 .57 C-N-CH1E (Pro) 122.6 5.0 5 121.64 122.49 122.04 .32 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.76 122.11 120.66 .60 * CH2G*-C-O (Gly) 120.8 2.1 7 120.10 121.39 120.72 .40 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 111.60 111.82 111.71 .11 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 109.52 113.64 110.69 1.08 ** CH2E-CH1E-C (the rest) 110.1 1.9 75 106.55 115.31 110.35 1.48 +* +** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 103.81 115.63 109.92 2.03 +** +* NH1-CH2G*-C (Gly) 112.5 2.9 7 108.85 113.14 111.61 1.45 * N-CH1E-C (Pro) 111.8 2.5 5 108.96 113.32 111.56 1.54 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 110.73 111.34 111.04 .30 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 110.04 114.21 111.77 .93 +* N-CH1E-CH2E (Pro) 103.0 1.1 5 103.69 104.72 104.05 .38 +* NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.04 114.16 110.49 1.64 ** ** ------------------------------------------------------------------------------------------------------------- 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_16 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] 74 84.1% Residues in additional allowed regions [a,b,l,p] 13 14.8% 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 84.1 83.8 10.0 .0 Inside b. Omega angle st dev 101 4.0 6.0 3.0 -.7 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 1.8 3.1 1.6 -.8 Inside e. H-bond energy st dev 57 1.0 .8 .2 1.0 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 12 9.4 18.1 6.5 -1.3 BETTER b. Chi-1 trans st dev 35 5.7 19.0 5.3 -2.5 BETTER c. Chi-1 gauche plus st dev 41 5.6 17.5 4.9 -2.4 BETTER d. Chi-1 pooled st dev 88 7.4 18.2 4.8 -2.2 BETTER e. Chi-2 trans st dev 24 5.4 20.4 5.0 -3.0 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% 84.1 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 7.6 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 1.02 3 Residue-by-residue listing for refined_16 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.51 Chi1-chi2 distribution .04 Chi1 only -.16 Chi3 & chi4 .37 Omega -.08 ------ -.14 ===== Main-chain covalent forces:- Main-chain bond lengths -.09 Main-chain bond angles .37 ------ .18 ===== OVERALL AVERAGE -.03 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.