Residue-by-residue listing for refined_17 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 - - 182.9 - 178.4 - - - - - - 180.4 - 34.3 - 2 ALA 2 B - - - - - - - - - - 180.6 - 34.5 - 3 ASP 3 l - - -72.6 - - - - - - - 178.7 -.6 30.3 - +* * +* 4 THR 4 A - - -47.7 - - - - - - - 179.6 - 36.0 - * * 5 GLY 5 - - - - - - - - - - - 179.3 - - - 6 GLU 6 B 58.6 - - - - - - - - - 181.7 - 31.7 - 7 VAL 7 E B - - -62.1 - - - - - - - 182.9 -2.4 32.1 - 8 GLN 8 E B - 181.5 - 179.7 - - - - - - 180.0 - 36.4 - 9 PHE 9 E B - 186.3 - - - - - - - - 179.7 -2.4 35.4 - 10 MET 10 E B 64.4 - - 180.6 - - - - - - 181.0 - 33.7 - 11 LYS 11 E B 52.9 - - 174.0 - - - - - - 174.9 -2.3 34.9 - 12 PRO 12 E - - - - - -81.2 - - - - - 175.8 - 39.2 - * +* +* 13 PHE 13 e B - 183.5 - - - - - - - - 179.5 -2.5 36.5 - 14 ILE 14 t B - - -60.4 178.4 - - - - - - 183.1 - 33.5 - 15 SER 15 T A - - -58.0 - - - - - - - 187.2 -.6 37.2 - * +* +* 16 GLU 16 T A - - -55.2 185.5 - - - - - - 186.6 - 35.2 - * * 17 LYS 17 T a - - -76.8 - - - - - - - 182.6 - 28.9 - * * 18 SER 18 T A - - -50.4 - - - - - - - 179.3 -1.0 35.1 - * * * 19 SER 19 T A 48.3 - - - - - - - - - 183.6 -.8 34.6 - * +* +* 20 LYS 20 T a - - -58.0 177.1 - - - - - - 180.6 -2.2 34.2 - Residue-by-residue listing for refined_17 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 ----------------------------------------------------------------------------------------------------------------------------------- 21 SER 21 t B 50.8 - - - - - - - - - 177.0 -2.3 36.6 - 22 LEU 22 E B - 188.2 - - - - - - - - 181.8 -3.5 32.7 - +* +* 23 GLU 23 E B 57.9 - - - - - - - - - 178.7 -.8 32.3 - +* +* 24 ILE 24 E B - - -57.3 - - - - - - - 182.1 -2.2 35.1 - 25 PRO 25 h - - - - - -49.0 - - - - - 180.1 - 39.3 - * +* +* 26 LEU 26 H A - 188.7 - 168.7 - -61.2 -33.9 - - - 178.1 - 33.8 - 27 GLY 27 H - - - - - - -69.1 -25.0 - - - 178.2 - - - * * 28 PHE 28 H A - 189.1 - - - -79.8 -31.4 - - - 174.0 -.9 34.4 - * * +* +* 29 ASN 29 H A - - -79.7 - - -63.7 -44.4 - - - 180.1 -1.7 35.4 - 30 GLU 30 H A - 181.0 - 176.5 - -75.1 -18.6 - - - 178.5 -2.3 33.8 - +* +* 31 TYR 31 H A - 178.2 - - - -72.1 -28.7 - - - 174.7 -.6 33.1 - +* +* 32 PHE 32 h b 66.2 - - - - - - - - - 170.8 -.9 32.2 - +* * +* 33 PRO 33 - - - - - -78.8 - - - - - 182.6 - 38.2 - * * * 34 ALA 34 B - - - - - - - - - - 174.4 - 35.1 - 35 PRO 35 - - - - - -63.1 - - - - - 183.5 - 39.3 - +* +* 36 PHE 36 B 57.5 - - - - - - - - - 177.9 - 32.2 - 37 PRO 37 - - - - - -77.4 - - - - - 177.8 - 38.8 - * * * 38 ILE 38 S A - - -57.4 - - - - - - - 178.6 - 33.6 - 39 THR 39 B 51.0 - - - - - - - - - 177.6 - 33.8 - 40 VAL 40 E B - 182.5 - - - - - - - - 180.4 -2.9 35.7 - * * 41 ASP 41 E B 58.0 - - - - - - - - - 180.4 -1.5 29.6 - * * 42 LEU 42 E B - - -58.3 181.1 - - - - - - 184.0 -2.6 35.4 - 43 LEU 43 E B - - -69.0 - - - - - - - 172.5 -2.7 33.2 - * * 44 ASP 44 e B - 171.5 - - - - - - - - 185.2 -2.0 35.4 - 45 TYR 45 T A - - -69.7 - - - - - - - 176.5 - 29.9 - * * 46 SER 46 T A - 184.6 - - - - - - - - 175.4 - 33.0 - 47 GLY 47 t - - - - - - - - - - - 183.4 -.7 - - +* +* 48 ARG 48 e B - 184.3 - - - - - - - - 173.6 - 33.9 - * * 49 SER 49 E B 56.4 - - - - - - - - - 181.9 - 33.3 - 50 TRP 50 E B - - -59.9 - - - - - - - 176.0 -2.0 34.4 - 51 THR 51 E B - - -50.5 - - - - - - - 185.4 -.5 35.4 - * ** ** 52 VAL 52 E B - - -60.2 - - - - - - - 177.5 -3.2 33.6 - * * 53 ARG 53 e B - - -60.0 182.1 - - - - - - 182.7 -2.9 33.7 - * * 54 MET 54 E B - 172.6 - 183.1 - - - - - - 183.0 -.6 36.9 - +* +* 55 LYS 55 E B - - -63.4 180.5 - - - - - - 177.1 -2.9 34.0 - * * Residue-by-residue listing for refined_17 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 - 177.9 - 170.4 - - - - - - 180.0 - 33.0 - 57 ARG 57 E b - - -63.7 - - - - - - - 179.4 -3.1 33.7 - * * 58 GLY 58 T - - - - - - - - - - - 186.6 - - - * * 59 GLU 59 T A - - -54.4 169.3 - - - - - - 183.7 - 37.2 - 60 LYS 60 E B - 180.5 - - - - - - - - 171.4 -1.6 35.4 - * * 61 VAL 61 E B - 183.3 - - - - - - - - 177.4 -.8 34.5 - +* +* 62 PHE 62 E B 54.0 - - - - - - - - - 177.2 -2.8 32.0 - * * 63 LEU 63 E B - 187.1 - 172.1 - - - - - - 190.6 -2.3 35.2 - +* +* 64 THR 64 e a - 168.7 - - - - - - - - 179.9 -2.1 30.6 - 65 VAL 65 T B - 181.3 - - - - - - - - 183.3 - 33.9 - 66 GLY 66 h - - - - - - - - - - - 175.5 - - - 67 TRP 67 H A - 175.4 - - - -63.5 -27.4 - - - 179.5 -1.2 35.2 - * * * 68 GLU 68 H A - 170.7 - - - -65.3 -26.7 - - - 176.3 -.7 31.1 - * +* +* 69 ASN 69 H A - - -67.7 - - -77.2 -36.0 - - - 181.6 -1.1 34.0 - * * 70 PHE 70 H A - 175.4 - - - -72.9 -48.9 - - - 182.8 -1.2 35.0 - * * 71 VAL 71 H A 69.2 - - - - -58.6 -42.2 - - - 176.1 -3.6 33.0 - ** ** 72 LYS 72 H A - - -62.9 183.3 - -71.5 -45.4 - - - 186.9 -1.2 32.3 - * * * 73 ASP 73 H A - 180.9 - - - -68.4 -41.0 - - - 180.4 -2.4 33.1 - 74 ASN 74 H A - - -73.2 - - -91.0 -12.5 - - - 181.3 -3.2 32.3 - ** ** +* ** 75 ASN 75 h l - 181.2 - - - - - - - - 184.6 -.7 31.7 - +* +* 76 LEU 76 t B - - -58.9 - - - - - - - 178.4 -1.0 33.2 - * * 77 GLU 77 t B 52.6 - - 177.6 - - - - - - 175.8 - 35.1 - 78 ASP 78 T B - 187.9 - - - - - - - - 180.2 - 36.6 - 79 GLY 79 T - - - - - - - - - - - 176.7 -1.0 - - * * 80 LYS 80 e B - - -66.1 - - - - - - - 183.2 -1.8 34.4 - 81 TYR 81 E B - - -64.9 - - - - - - - 179.4 -.8 32.7 - +* +* 82 LEU 82 E B - - -64.4 - - - - - - - 181.7 -3.3 33.5 - +* +* 83 GLN 83 E B - 177.4 - 177.4 - - - - - - 182.7 -3.3 34.4 - +* +* 84 PHE 84 E B - - -60.0 - - - - - - - 175.3 -2.6 35.8 - 85 ILE 85 E B - - -65.3 - - - - - - - 180.1 -2.0 33.1 - 86 TYR 86 E B - - -49.8 - - - - - - - 182.3 -3.4 37.3 - * +* +* 87 ASP 87 e A - 188.1 - - - - - - - - 181.9 -.5 33.4 - ** ** 88 ARG 88 S l - - -77.3 - - - - - - - 177.7 - 29.1 - * * 89 ASP 89 S b 66.3 - - - - - - - - - 185.3 - 34.9 - 90 ARG 90 e A - - -57.1 182.1 - - - - - - 181.9 - 35.2 - Residue-by-residue listing for refined_17 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 56.9 - - - - - - - - - 180.7 - 32.5 - 92 PHE 92 E B - - -55.8 - - - - - - - 183.6 -2.2 32.7 - 93 TYR 93 E B - - -43.4 - - - - - - - 185.4 -1.7 35.0 - +* +* 94 VAL 94 E B - 186.9 - - - - - - - - 175.2 -1.4 34.8 - 95 ILE 95 E B - - -65.3 - - - - - - - 182.2 -2.8 33.5 - * * 96 ILE 96 E B - - -53.9 - - - - - - - 178.2 -.5 35.0 - ** ** 97 TYR 97 E B - - -62.3 - - - - - - - 184.6 -3.4 32.4 - +* +* 98 GLY 98 T - - - - - - - - - - - 179.4 -.6 - - +* +* 99 HIS 99 t A - - -65.7 - - - - - - - 176.4 -.9 33.7 - +* +* 100 ASN 100 B - 178.0 - - - - - - - - 177.0 - 34.1 - 101 MET 101 B - - -59.4 182.6 - - - - - - 182.2 - 33.0 - 102 CYS 102 - - - -57.6 - - - - - - - - -.9 32.3 - +* +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: * +* * ** ** +* ** +* ** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 57.6 181.2 -61.3 178.1 -69.9 -70.7 -33.0 - - - 180.0 -1.8 34.1 Standard deviations: 6.2 5.7 7.9 4.8 13.6 8.5 10.7 - - - 3.7 1.0 2.1 Numbers of values: 16 30 42 21 5 14 14 0 0 0 101 64 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_17 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 - 1.235 1.532 1.541 1.462 - 116.28 120.89 110.92 110.03 109.86 122.80 2 ALA 2 1.321 1.233 1.505 1.522 1.452 122.18 116.15 119.90 110.00 109.68 110.63 123.94 3 ASP 3 1.327 1.242 1.510 1.544 1.469 123.40 115.42 121.72 111.51 113.17 113.62 122.83 +* +* 4 THR 4 1.298 1.236 1.527 1.536 1.441 122.05 114.30 122.15 109.47 107.76 109.45 123.54 ** * * ** 5 GLY 5 1.304 1.228 1.465 - 1.409 122.04 114.11 121.73 - 110.48 - 124.15 +* +** +** * +** 6 GLU 6 1.252 1.230 1.503 1.566 1.419 122.39 116.19 121.51 112.65 109.01 112.85 122.27 *5.5* * +* ** * * *5.5* 7 VAL 7 1.286 1.235 1.501 1.565 1.414 119.73 115.63 121.28 111.83 108.99 113.11 123.08 *** * ** * * *** 8 GLN 8 1.277 1.238 1.500 1.540 1.414 121.39 116.48 120.56 110.93 108.13 107.76 122.95 +*** * ** * +* +*** 9 PHE 9 1.289 1.228 1.504 1.544 1.429 121.02 116.61 120.15 111.14 108.28 109.01 123.24 +** +* * +** 10 MET 10 1.295 1.230 1.499 1.550 1.438 121.77 116.58 120.43 110.75 108.44 111.80 122.96 ** * * * ** 11 LYS 11 1.290 1.234 1.506 1.528 1.438 121.51 117.59 120.18 109.60 110.84 110.24 122.21 +** * +** 12 PRO 12 1.331 1.242 1.520 1.529 1.436 121.98 115.53 121.14 110.10 110.64 103.38 123.30 +* +* Residue-by-residue listing for refined_17 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 1.292 1.233 1.531 1.531 1.440 122.38 118.05 119.67 110.58 107.53 107.58 122.23 +** * +* +** 14 ILE 14 1.321 1.232 1.515 1.555 1.421 120.60 115.87 120.50 111.82 109.32 110.88 123.63 +* * +* 15 SER 15 1.331 1.233 1.529 1.534 1.471 123.77 116.16 120.95 106.34 112.14 109.59 122.88 * +* +* 16 GLU 16 1.313 1.224 1.514 1.508 1.429 121.23 117.91 119.95 108.28 113.14 110.29 122.14 * * +* +* 17 LYS 17 1.324 1.242 1.502 1.549 1.458 118.21 116.93 119.59 111.79 114.51 114.51 123.41 * +* * ** ** 18 SER 18 1.335 1.216 1.533 1.522 1.463 122.37 116.07 121.34 109.31 110.89 109.83 122.59 19 SER 19 1.308 1.236 1.540 1.520 1.434 122.81 116.88 120.74 111.57 112.46 107.91 122.37 +* * +* +* 20 LYS 20 1.325 1.228 1.525 1.527 1.457 120.72 116.38 120.75 110.52 112.30 109.57 122.88 21 SER 21 1.301 1.214 1.510 1.538 1.439 123.17 117.89 119.90 109.10 107.93 109.02 122.21 +* * * +* 22 LEU 22 1.271 1.243 1.516 1.560 1.428 120.14 115.36 121.02 113.51 106.91 111.11 123.55 **** * +* +* +* **** 23 GLU 23 1.309 1.238 1.523 1.562 1.436 122.45 116.05 121.10 111.42 111.10 112.19 122.81 * +* * +* 24 ILE 24 1.304 1.243 1.536 1.547 1.439 121.62 117.16 119.96 109.59 108.73 110.66 122.88 +* +* 25 PRO 25 1.355 1.242 1.533 1.529 1.481 123.97 116.13 120.98 109.51 113.54 102.91 122.89 26 LEU 26 1.326 1.231 1.544 1.563 1.468 122.90 115.87 121.29 112.67 109.57 109.13 122.79 +* * +* 27 GLY 27 1.314 1.222 1.517 - 1.448 121.59 116.40 120.92 - 111.78 - 122.68 * * 28 PHE 28 1.320 1.222 1.536 1.539 1.452 121.84 114.84 121.69 112.14 107.62 109.29 123.43 * * * 29 ASN 29 1.331 1.222 1.507 1.539 1.473 123.52 115.35 121.22 108.51 110.43 110.57 123.43 * * 30 GLU 30 1.315 1.248 1.538 1.541 1.448 122.68 116.05 121.38 112.09 110.38 109.30 122.55 * * 31 TYR 31 1.328 1.241 1.533 1.547 1.448 121.56 116.59 120.48 112.11 110.27 110.47 122.84 * * 32 PHE 32 1.334 1.227 1.532 1.569 1.460 121.94 118.09 121.22 110.53 111.51 113.02 120.57 +* * +* +* 33 PRO 33 1.322 1.248 1.520 1.525 1.434 121.21 115.90 121.08 110.36 109.84 104.80 123.01 * ** +* ** 34 ALA 34 1.290 1.251 1.515 1.533 1.438 122.09 118.27 119.34 110.35 109.27 109.63 122.36 +** * * * +** 35 PRO 35 1.347 1.242 1.518 1.535 1.462 122.22 117.14 120.01 109.59 109.33 103.93 122.85 36 PHE 36 1.312 1.233 1.532 1.535 1.415 121.38 116.53 121.08 112.50 112.19 110.66 122.32 * ** * ** 37 PRO 37 1.334 1.226 1.533 1.537 1.459 123.05 116.90 120.83 110.65 111.52 103.22 122.23 38 ILE 38 1.311 1.234 1.525 1.559 1.447 120.49 116.25 121.03 110.41 108.90 112.08 122.71 * * 39 THR 39 1.320 1.245 1.533 1.552 1.439 121.41 115.09 121.10 109.96 111.44 111.34 123.80 * * 40 VAL 40 1.315 1.233 1.537 1.578 1.458 125.34 119.58 118.82 109.41 105.24 110.96 121.59 * ** +* * ** ** 41 ASP 41 1.315 1.237 1.513 1.545 1.446 119.49 114.74 121.70 112.78 113.79 113.07 123.54 * * * +* +* 42 LEU 42 1.323 1.247 1.511 1.540 1.451 123.00 116.42 120.35 108.92 108.45 110.87 123.23 Residue-by-residue listing for refined_17 Page 7 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 43 LEU 43 1.307 1.235 1.506 1.547 1.448 121.26 113.82 121.51 109.19 113.60 112.11 124.66 +* * * +* 44 ASP 44 1.308 1.245 1.512 1.533 1.448 125.15 117.37 120.13 110.27 106.32 110.00 122.50 * +* +* +* 45 TYR 45 1.300 1.231 1.512 1.527 1.446 120.59 117.19 120.23 112.79 114.52 112.18 122.54 ** * * ** 46 SER 46 1.308 1.235 1.544 1.543 1.431 120.40 116.58 121.30 112.18 108.96 111.04 122.12 +* * * +* 47 GLY 47 1.333 1.232 1.509 - 1.450 119.54 117.44 120.15 - 114.76 - 122.41 48 ARG 48 1.307 1.228 1.547 1.548 1.454 120.45 116.29 121.23 111.09 111.40 109.93 122.43 +* * +* 49 SER 49 1.312 1.242 1.523 1.539 1.435 122.45 117.05 120.21 111.91 108.46 110.96 122.69 * * * 50 TRP 50 1.306 1.236 1.503 1.540 1.450 121.01 116.25 120.41 109.43 110.44 111.26 123.33 +* * +* 51 THR 51 1.304 1.241 1.524 1.538 1.431 121.47 116.30 120.59 109.89 107.10 110.23 123.09 +* * * +* 52 VAL 52 1.300 1.228 1.510 1.551 1.436 122.10 115.90 120.89 109.95 111.51 111.71 123.17 ** * ** 53 ARG 53 1.303 1.245 1.510 1.526 1.432 121.64 114.93 121.21 111.43 109.44 110.62 123.86 +* * +* 54 MET 54 1.300 1.213 1.514 1.533 1.442 123.61 117.37 120.18 110.29 108.61 107.17 122.45 ** * +* ** 55 LYS 55 1.311 1.235 1.512 1.521 1.442 120.59 115.91 120.87 110.33 112.25 110.23 123.21 * * 56 LYS 56 1.319 1.228 1.486 1.523 1.440 121.96 114.16 121.63 110.30 110.49 112.29 124.21 +* * * +* 57 ARG 57 1.272 1.232 1.505 1.544 1.430 123.63 115.28 121.20 110.77 108.81 111.70 123.41 **** * * **** 58 GLY 58 1.308 1.236 1.511 - 1.431 121.31 115.51 120.92 - 113.10 - 123.49 * * * 59 GLU 59 1.307 1.234 1.524 1.518 1.456 123.63 116.60 120.87 108.33 110.88 107.79 122.54 +* * +* +* 60 LYS 60 1.308 1.237 1.523 1.550 1.443 121.14 115.69 121.17 110.16 111.05 109.05 123.10 * * * 61 VAL 61 1.308 1.239 1.494 1.565 1.429 122.54 117.15 120.11 108.07 105.62 114.43 122.67 * * +* +* +* +* 62 PHE 62 1.274 1.239 1.498 1.549 1.411 120.08 114.97 121.47 112.86 110.12 111.72 123.48 +*** * ** * +*** 63 LEU 63 1.286 1.207 1.523 1.557 1.419 122.78 116.65 120.86 114.11 104.66 107.37 122.42 *** * * ** ** ** +* *** 64 THR 64 1.292 1.226 1.548 1.581 1.453 120.87 116.00 121.00 113.43 114.94 110.71 123.00 +** * +* +* * +** 65 VAL 65 1.293 1.232 1.520 1.555 1.463 124.16 116.22 120.70 110.26 110.30 111.18 123.05 +** * +** 66 GLY 66 1.311 1.228 1.480 - 1.431 120.92 115.02 121.16 - 110.39 - 123.80 * ** * ** 67 TRP 67 1.321 1.218 1.509 1.526 1.439 122.70 114.66 121.66 110.23 108.49 109.76 123.62 68 GLU 68 1.305 1.222 1.551 1.556 1.439 122.91 116.19 121.28 116.19 110.82 109.00 122.40 +* * * *** *** 69 ASN 69 1.321 1.215 1.507 1.546 1.460 122.07 115.13 121.04 109.83 109.34 111.79 123.78 70 PHE 70 1.312 1.238 1.512 1.546 1.451 124.37 115.74 120.49 110.03 110.74 109.75 123.77 * * * 71 VAL 71 1.334 1.232 1.511 1.574 1.449 122.48 115.22 121.28 111.24 109.56 112.16 123.48 * * Residue-by-residue listing for refined_17 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 1.311 1.228 1.518 1.525 1.439 121.15 117.15 120.21 110.36 112.00 112.49 122.62 * * * 73 ASP 73 1.330 1.233 1.521 1.527 1.475 120.21 117.17 120.46 109.74 113.49 111.32 122.34 74 ASN 74 1.302 1.226 1.505 1.551 1.459 120.25 115.67 119.92 111.05 111.08 112.46 124.40 +* * * +* 75 ASN 75 1.348 1.231 1.524 1.551 1.487 124.26 116.55 121.21 111.67 111.53 112.19 122.22 * * +* * +* 76 LEU 76 1.302 1.238 1.504 1.546 1.436 120.11 114.82 121.46 109.55 111.49 112.58 123.72 +* * * * +* 77 GLU 77 1.290 1.243 1.495 1.517 1.433 123.18 114.95 120.79 108.87 109.92 110.88 124.25 +** * * +** 78 ASP 78 1.296 1.230 1.522 1.515 1.451 123.37 117.22 120.32 109.07 109.10 108.41 122.44 ** * ** 79 GLY 79 1.298 1.231 1.501 - 1.445 119.96 116.13 120.83 - 112.09 - 123.04 ** ** 80 LYS 80 1.308 1.244 1.510 1.528 1.441 121.61 116.91 120.15 110.86 108.58 110.28 122.95 * * 81 TYR 81 1.306 1.233 1.479 1.535 1.428 120.65 114.94 121.11 111.36 110.33 111.95 123.93 +* ** +* ** 82 LEU 82 1.285 1.240 1.497 1.548 1.411 122.29 115.33 120.98 110.89 108.26 112.23 123.66 *** * ** * * *** 83 GLN 83 1.282 1.233 1.507 1.525 1.417 122.61 115.36 120.88 111.80 109.32 109.28 123.75 *** ** *** 84 PHE 84 1.296 1.239 1.509 1.536 1.432 122.91 116.24 120.61 108.71 109.58 110.34 123.11 ** * ** 85 ILE 85 1.303 1.239 1.521 1.583 1.445 121.53 116.07 120.35 109.89 108.47 113.73 123.55 +* +* * +* 86 TYR 86 1.316 1.226 1.531 1.547 1.452 122.46 118.67 119.54 107.43 107.26 109.66 121.77 * * * * 87 ASP 87 1.317 1.224 1.541 1.548 1.482 119.67 114.52 122.39 112.60 109.55 109.51 123.02 * * * * 88 ARG 88 1.340 1.242 1.519 1.556 1.484 124.63 116.61 120.67 111.16 113.37 115.36 122.71 * * +* +** +** 89 ASP 89 1.305 1.235 1.526 1.525 1.421 121.99 116.88 120.24 110.94 108.25 109.64 122.88 +* +* * +* 90 ARG 90 1.308 1.229 1.525 1.520 1.455 121.63 118.43 119.69 107.99 112.74 110.58 121.88 +* * * +* 91 THR 91 1.313 1.236 1.518 1.574 1.452 118.54 116.82 120.78 110.87 110.41 112.81 122.39 * * +* +* 92 PHE 92 1.316 1.242 1.505 1.533 1.441 120.03 115.56 121.24 111.09 110.06 112.22 123.20 * * 93 TYR 93 1.297 1.237 1.512 1.537 1.444 121.60 116.70 120.05 111.57 107.88 108.92 123.23 ** * ** 94 VAL 94 1.321 1.236 1.530 1.555 1.452 121.31 115.79 120.96 108.68 111.58 111.20 123.24 95 ILE 95 1.313 1.231 1.529 1.586 1.452 122.72 116.88 120.31 109.64 108.06 113.46 122.80 * +* * * +* 96 ILE 96 1.309 1.245 1.509 1.571 1.450 121.95 116.06 120.88 107.18 108.95 113.33 123.06 * * * * 97 TYR 97 1.293 1.227 1.498 1.518 1.426 121.63 114.59 121.12 112.53 109.94 111.14 124.28 +** * +* * +** 98 GLY 98 1.306 1.238 1.514 - 1.438 122.73 115.50 121.28 - 110.19 - 123.22 +* * +* 99 HIS 99 1.335 1.228 1.521 1.538 1.466 122.61 115.96 121.17 109.82 110.72 111.62 122.87 100 ASN 100 1.303 1.231 1.502 1.538 1.437 122.17 116.32 121.00 109.94 108.98 111.79 122.62 +* * * +* Residue-by-residue listing for refined_17 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 ----------------------------------------------------------------------------------------------------------------------------------- 101 MET 101 1.286 1.236 1.504 1.533 1.429 120.64 115.09 120.38 111.67 108.61 111.80 124.48 *** * +* *** 102 CYS 102 1.329 - 1.542 1.540 1.457 124.36 - - 111.86 110.63 111.50 - * * ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *5.5* * +** +* +** ** +* * *** ** +** +* *5.5* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_17 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 1.252 1.348 1.308 .016 *5.5* * +* C-N (Pro) 1.341 .016 5 1.322 1.355 1.338 .012 * C-O C-O 1.231 .020 101 1.207 1.251 1.233 .008 * * CA-C CH1E-C (except Gly) 1.525 .021 95 1.479 1.551 1.518 .014 ** * CH2G*-C (Gly) 1.516 .018 7 1.465 1.517 1.500 .018 +** CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.522 1.533 1.527 .005 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.536 1.586 1.563 .015 +* CH1E-CH2E (the rest) 1.530 .020 75 1.508 1.569 1.538 .013 * +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.411 1.487 1.444 .016 ** +* NH1-CH2G* (Gly) 1.451 .016 7 1.409 1.450 1.436 .013 +** N-CH1E (Pro) 1.466 .015 5 1.434 1.481 1.454 .017 ** ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_17 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 89 113.82 119.58 116.22 1.06 * +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.11 117.44 115.73 .98 * CH1E-C-N (Pro) 116.9 1.5 5 115.53 117.14 116.32 .61 O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.57 124.66 123.02 .68 +* * O-C-N (Pro) 122.0 1.4 5 122.23 123.30 122.86 .35 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.21 125.34 121.92 1.38 +* ** C-NH1-CH2G* (Gly) 120.6 1.7 7 119.54 122.73 121.16 1.04 * C-N-CH1E (Pro) 122.6 5.0 5 121.21 123.97 122.48 .95 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.82 122.39 120.76 .63 * CH2G*-C-O (Gly) 120.8 2.1 7 120.15 121.73 121.00 .45 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.00 110.35 110.18 .18 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 107.18 113.43 110.09 1.40 +* CH2E-CH1E-C (the rest) 110.1 1.9 75 106.34 116.19 110.76 1.58 +* *** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.66 114.94 109.99 2.06 ** * NH1-CH2G*-C (Gly) 112.5 2.9 7 110.19 114.76 111.83 1.55 N-CH1E-C (Pro) 111.8 2.5 5 109.33 113.54 110.97 1.48 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.63 110.63 110.13 .50 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 109.45 114.43 111.86 1.32 * +* N-CH1E-CH2E (Pro) 103.0 1.1 5 102.91 104.80 103.65 .66 +* NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.17 115.36 110.67 1.67 +* +** ------------------------------------------------------------------------------------------------------------- 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_17 Page 12 ---------------------------------------- R A M A C H A N D R A N P L O T S T A T I S T I C S Residues in most favoured regions [A,B,L] 79 89.8% Residues in additional allowed regions [a,b,l,p] 9 10.2% 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 89.8 83.8 10.0 .6 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 2.1 3.1 1.6 -.7 Inside e. H-bond energy st dev 64 1.0 .8 .2 .8 Inside f. Overall G-factor 102 -.1 -.4 .3 1.0 Inside S T E R E O C H E M I S T R Y O F S I D E - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. Chi-1 gauche minus st dev 16 6.2 18.1 6.5 -1.8 BETTER b. Chi-1 trans st dev 30 5.7 19.0 5.3 -2.5 BETTER c. Chi-1 gauche plus st dev 42 7.9 17.5 4.9 -2.0 BETTER d. Chi-1 pooled st dev 88 8.3 18.2 4.8 -2.0 BETTER e. Chi-2 trans st dev 21 4.8 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% 89.8 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 9.6 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .99 3 Residue-by-residue listing for refined_17 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.47 Chi1-chi2 distribution -.43 Chi1 only -.13 Chi3 & chi4 .44 Omega -.06 ------ -.21 ===== Main-chain covalent forces:- Main-chain bond lengths -.18 Main-chain bond angles .36 ------ .13 ===== OVERALL AVERAGE -.10 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.