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 - - - -65.4 - - - - - - - 174.5 - 34.7 - 2 ALA 2 b - - - - - - - - - - 186.5 - 33.1 - * * 3 ASP 3 B - 183.1 - - - - - - - - 178.8 -.6 32.5 - +* +* 4 THR 4 a - - -50.8 - - - - - - - 185.0 -1.0 36.2 - * * * 5 GLY 5 - - - - - - - - - - - 178.0 - - - 6 GLU 6 B 56.6 - - 187.2 - - - - - - 184.2 - 32.2 - 7 VAL 7 E B - - -63.6 - - - - - - - 180.1 -1.8 33.0 - 8 GLN 8 E B 69.7 - - - - - - - - - 177.2 - 34.5 - 9 PHE 9 E B 63.3 - - - - - - - - - 181.5 -2.7 32.7 - 10 MET 10 E B - - -59.0 178.1 - - - - - - 176.0 - 36.0 - 11 LYS 11 E B 72.9 - - 161.7 - - - - - - 171.4 -1.2 35.1 - * * * 12 PRO 12 - - - - - -64.7 - - - - - 181.2 - 38.8 - * * 13 PHE 13 B - 178.8 - - - - - - - - 178.6 - 36.0 - 14 ILE 14 h B - - -56.0 177.4 - - - - - - 184.7 -.6 34.9 - +* +* 15 SER 15 H A - 183.5 - - - -53.9 -31.8 - - - 183.1 -.7 34.8 - +* +* 16 GLU 16 H A - 192.4 - - - -59.9 -37.4 - - - 181.1 - 35.0 - 17 LYS 17 H A - 181.6 - 172.9 - -101.4 -33.1 - - - 183.6 -1.5 32.4 - *** *** 18 SER 18 H A 54.5 - - - - -81.2 1.7 - - - 173.2 -3.1 32.1 - * +*** * * +*** 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 - - -65.8 - - - - - - - 178.4 -1.1 32.7 - * * 20 LYS 20 T a - 176.1 - 184.6 - - - - - - 186.2 -1.2 34.3 - * * * 21 SER 21 t B 54.0 - - - - - - - - - 178.6 -1.7 35.3 - 22 LEU 22 E B - 188.7 - - - - - - - - 180.6 -2.2 34.1 - 23 GLU 23 E B - - -29.2 - - - - - - - 177.0 -.7 35.9 - ** +* ** 24 ILE 24 E B - - -55.7 179.4 - - - - - - 182.4 -2.5 34.3 - 25 PRO 25 h - - - - - -51.4 - - - - - 184.1 - 38.8 - * * * 26 LEU 26 H A - 186.5 - 165.4 - -63.4 -32.7 - - - 178.3 - 32.4 - 27 GLY 27 H - - - - - - -66.4 -32.4 - - - 179.3 - - - 28 PHE 28 H A - 186.1 - - - -75.1 -35.8 - - - 177.6 -.7 35.2 - +* +* 29 ASN 29 H A - - -61.6 - - -70.7 -31.6 - - - 179.5 -2.0 35.7 - 30 GLU 30 H A - 188.3 - - - -74.8 -30.4 - - - 181.6 -2.0 34.9 - 31 TYR 31 H A - 182.0 - - - -68.4 -27.6 - - - 175.0 -1.3 33.9 - * * 32 PHE 32 h b 60.5 - - - - - - - - - 176.9 -.8 30.5 - +* +* 33 PRO 33 - - - - - -77.2 - - - - - 181.6 - 38.4 - * * * 34 ALA 34 B - - - - - - - - - - 175.5 - 35.0 - 35 PRO 35 - - - - - -61.4 - - - - - 186.1 - 38.8 - * * * 36 PHE 36 B 53.9 - - - - - - - - - 176.8 - 30.4 - * * 37 PRO 37 - - - - - -81.9 - - - - - 179.4 - 39.5 - * +* +* 38 ILE 38 e A - - -58.7 - - - - - - - 180.0 - 32.3 - 39 THR 39 E B 47.6 - - - - - - - - - 178.6 - 31.9 - * * 40 VAL 40 E B - 176.2 - - - - - - - - 184.3 -2.8 35.7 - * * 41 ASP 41 E B - - -69.4 - - - - - - - 176.8 -1.6 31.5 - 42 LEU 42 E B - - -73.8 - - - - - - - 183.2 -3.2 35.2 - +* +* 43 LEU 43 E B - - -64.0 - - - - - - - 180.0 -3.5 33.6 - +* +* 44 ASP 44 E B - 168.6 - - - - - - - - 184.4 -2.5 34.2 - 45 TYR 45 e A - 185.9 - - - - - - - - 181.3 -.8 35.1 - +* +* 46 SER 46 S A - - -59.6 - - - - - - - 180.4 - 33.0 - 47 GLY 47 S - - - - - - - - - - - 182.8 - - - 48 ARG 48 e B - - -73.7 - - - - - - - 173.5 - 33.5 - * * 49 SER 49 E B 50.7 - - - - - - - - - 181.3 - 34.6 - 50 TRP 50 E B - - -59.5 - - - - - - - 174.5 -3.3 35.2 - +* +* 51 THR 51 E B - - -54.2 - - - - - - - 187.9 - 34.0 - * * 52 VAL 52 E B - 178.8 - - - - - - - - 183.7 -3.3 33.5 - +* +* 53 ARG 53 E B - 192.5 - 174.7 - - - - - - 183.5 -.5 37.4 - ** * ** 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 ----------------------------------------------------------------------------------------------------------------------------------- 54 MET 54 E B - 179.2 - 180.2 - - - - - - 182.5 -.9 35.3 - * * 55 LYS 55 E B - 190.0 - - - - - - - - 181.9 -3.1 32.3 - * * 56 LYS 56 E B - 174.7 - - - - - - - - 185.4 - 36.2 - 57 ARG 57 E b - 176.4 - 177.9 - - - - - - 180.4 -2.9 34.5 - * * 58 GLY 58 T - - - - - - - - - - - 179.4 - - - 59 GLU 59 T A - - -61.9 181.4 - - - - - - 184.7 - 34.3 - 60 LYS 60 E B - 180.5 - 171.9 - - - - - - 180.9 -1.7 34.8 - 61 VAL 61 E B - 181.6 - - - - - - - - 176.8 -.7 34.8 - +* +* 62 PHE 62 E B - - -67.1 - - - - - - - 167.8 -2.8 35.4 - ** * ** 63 LEU 63 E B - - -62.9 177.6 - - - - - - 192.5 -3.2 34.0 - ** +* ** 64 THR 64 E b - - -37.3 - - - - - - - 187.5 -1.8 35.3 - +* * +* 65 VAL 65 T B 56.4 - - - - - - - - - 188.1 - 31.5 - * * 66 GLY 66 T - - - - - - - - - - - 175.4 - - - 67 TRP 67 h A - 158.5 - - - - - - - - 185.1 -2.4 34.7 - * * 68 GLU 68 H A 59.1 - - 177.4 - -53.3 -27.5 - - - 180.4 -.5 33.3 - * * ** ** 69 ASN 69 H A - - -65.7 - - -63.0 -29.8 - - - 180.6 -1.6 31.9 - 70 PHE 70 H A - 177.7 - - - -73.7 -54.7 - - - 183.9 -2.5 35.2 - * * 71 VAL 71 H A - 170.8 - - - -67.7 -34.7 - - - 174.1 -1.0 29.7 - * * * * 72 LYS 72 H A - - -65.4 - - -72.0 -37.9 - - - 184.2 -2.8 31.9 - * * 73 ASP 73 H A - 185.4 - - - -77.6 -40.7 - - - 180.1 -1.8 32.6 - * * 74 ASN 74 H A - - -60.8 - - -84.8 -20.8 - - - 183.4 -3.0 35.3 - +* +* * +* 75 ASN 75 h l - 186.4 - - - - - - - - 180.4 -.8 30.7 - +* +* 76 LEU 76 t B 62.8 - - 170.1 - - - - - - 180.6 -.9 31.7 - +* +* 77 GLU 77 t B - - -32.7 - - - - - - - 172.4 - 36.6 - ** * ** 78 ASP 78 T B 52.8 - - - - - - - - - 187.3 - 31.2 - * * 79 GLY 79 T - - - - - - - - - - - 172.1 - - - * * 80 LYS 80 t B - - -61.0 173.0 - - - - - - 185.7 -1.9 35.9 - 81 TYR 81 E B - - -61.2 - - - - - - - 183.8 -3.2 33.0 - +* +* 82 LEU 82 E B 42.8 - - - - - - - - - 179.0 -.7 30.6 - * +* +* 83 GLN 83 E B - 179.0 - 178.7 - - - - - - 180.1 -2.8 35.8 - * * 84 PHE 84 E B - - -62.7 - - - - - - - 175.1 -3.0 34.9 - * * 85 ILE 85 E B - - -56.0 178.3 - - - - - - 184.8 -2.8 34.4 - * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 86 TYR 86 E B - 173.8 - - - - - - - - 172.9 -3.8 34.5 - * ** ** 87 ASP 87 E B - 177.2 - - - - - - - - 182.8 -2.4 35.4 - 88 ARG 88 T b - - -58.7 - - - - - - - 179.2 - 33.3 - 89 ASP 89 T XX - 198.7 - - - - - - - - 180.1 -1.9 35.5 - **** **** 90 ARG 90 e A - - -59.5 - - - - - - - 184.6 - 34.8 - 91 THR 91 E B - - -54.4 - - - - - - - 175.2 -.5 35.3 - ** ** 92 PHE 92 E B - - -69.1 - - - - - - - 175.2 -1.8 35.7 - 93 TYR 93 E B - - -61.5 - - - - - - - 183.0 -2.7 34.4 - 94 VAL 94 E B - 189.3 - - - - - - - - 175.0 -3.0 34.4 - * * 95 ILE 95 E B - - -59.1 179.1 - - - - - - 181.4 -3.0 34.6 - * * 96 ILE 96 E B - - -59.0 178.9 - - - - - - 174.7 - 34.5 - 97 TYR 97 E B 56.7 - - - - - - - - - 186.0 -3.2 31.2 - * * * 98 GLY 98 S - - - - - - - - - - - 183.1 - - - 99 HIS 99 S ~l - - -60.3 - - - - - - - 177.6 - 30.3 - ** * ** 100 ASN 100 b - 180.3 - - - - - - - - 183.2 - 34.1 - 101 MET 101 B - - -58.4 176.8 - - - - - - 179.5 -1.3 34.8 - 102 CYS 102 - 53.8 - - - - - - - - - - - 33.7 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * * ** * *** +*** ** ** +* **** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 57.0 181.5 -59.3 176.5 -67.3 -71.0 -31.6 - - - 180.4 -2.0 34.2 Standard deviations: 7.4 7.8 9.3 5.7 12.3 11.7 11.1 - - - 4.3 1.0 2.0 Numbers of values: 17 33 38 22 5 17 17 0 0 0 101 63 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 - 1.235 1.503 1.549 1.449 - 116.25 120.53 109.12 109.49 111.59 123.20 * * 2 ALA 2 1.302 1.232 1.502 1.522 1.431 121.77 115.55 121.36 111.65 107.55 111.81 123.01 +* * * * +* 3 ASP 3 1.299 1.226 1.506 1.516 1.439 121.33 115.24 121.40 111.31 112.20 111.29 123.30 ** * ** 4 THR 4 1.301 1.241 1.534 1.550 1.444 122.49 115.35 121.61 109.07 108.89 109.46 123.00 +* * +* 5 GLY 5 1.316 1.241 1.504 - 1.422 120.93 116.74 120.27 - 110.11 - 122.98 +* +* 6 GLU 6 1.300 1.248 1.530 1.541 1.437 121.29 115.61 121.62 113.48 109.54 110.63 122.72 ** * +* ** 7 VAL 7 1.305 1.222 1.509 1.561 1.441 121.68 115.66 121.20 110.35 111.26 112.31 123.13 +* +* 8 GLN 8 1.285 1.233 1.520 1.551 1.405 122.84 116.61 120.44 110.46 109.99 110.65 122.94 *** * +** *** 9 PHE 9 1.305 1.240 1.515 1.550 1.445 121.96 116.34 120.59 111.53 109.64 111.95 123.06 +* * +* 10 MET 10 1.303 1.237 1.502 1.535 1.449 122.31 117.05 119.88 108.66 108.73 110.21 123.06 +* * +* 11 LYS 11 1.314 1.248 1.524 1.541 1.438 120.97 118.23 119.68 107.63 108.69 112.51 122.08 * * * * * * 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 1.345 1.237 1.535 1.539 1.450 122.05 116.06 121.16 110.16 109.87 104.11 122.77 * * * 13 PHE 13 1.292 1.225 1.513 1.543 1.435 122.65 117.57 119.74 110.87 108.56 108.15 122.68 +** * * +** 14 ILE 14 1.328 1.234 1.499 1.558 1.423 120.79 116.56 119.75 109.56 106.50 111.98 123.67 * +* +* +* 15 SER 15 1.327 1.220 1.518 1.524 1.465 123.27 114.82 121.25 109.79 111.34 109.75 123.78 16 GLU 16 1.308 1.230 1.539 1.554 1.436 124.20 117.37 120.79 112.60 109.41 107.60 121.72 * * * * * +* +* 17 LYS 17 1.326 1.241 1.515 1.529 1.442 118.94 115.78 120.86 112.25 110.92 110.99 123.21 +* * +* 18 SER 18 1.302 1.213 1.538 1.525 1.436 121.62 118.25 120.04 112.34 113.34 110.29 121.71 +* * * * +* 19 SER 19 1.338 1.241 1.538 1.531 1.477 119.50 116.34 120.96 110.29 111.23 112.17 122.70 * * 20 LYS 20 1.323 1.231 1.523 1.533 1.450 121.09 116.54 120.56 108.85 111.66 111.42 122.90 21 SER 21 1.317 1.225 1.507 1.521 1.436 120.94 115.79 120.57 109.88 112.06 108.99 123.63 * * 22 LEU 22 1.301 1.239 1.519 1.552 1.441 121.99 115.52 121.01 112.08 108.00 110.02 123.44 +* * * * +* 23 GLU 23 1.299 1.243 1.515 1.549 1.442 123.03 117.00 120.12 107.41 108.95 111.54 122.87 ** * ** 24 ILE 24 1.292 1.243 1.529 1.560 1.442 120.87 118.33 119.11 110.33 107.36 111.55 122.53 +** * * +** 25 PRO 25 1.367 1.238 1.523 1.530 1.476 122.85 115.76 121.00 110.25 112.13 103.32 123.22 +* +* 26 LEU 26 1.320 1.225 1.528 1.559 1.441 122.59 116.68 120.31 113.79 110.87 109.68 122.98 * +* +* 27 GLY 27 1.319 1.234 1.524 - 1.451 121.10 115.96 121.10 - 112.18 - 122.93 28 PHE 28 1.314 1.229 1.532 1.542 1.457 122.96 115.00 121.44 111.80 108.44 108.23 123.50 * * * 29 ASN 29 1.323 1.213 1.519 1.536 1.473 123.46 115.68 121.14 108.85 110.13 109.89 123.17 30 GLU 30 1.324 1.228 1.525 1.562 1.461 123.10 115.31 121.32 112.43 108.52 108.20 123.26 +* * * +* 31 TYR 31 1.324 1.246 1.545 1.545 1.446 122.45 116.42 120.65 112.27 110.56 108.99 122.90 * * 32 PHE 32 1.326 1.227 1.534 1.565 1.452 122.18 117.59 121.31 112.44 111.73 113.23 120.99 +* * +* * +* 33 PRO 33 1.336 1.239 1.509 1.531 1.439 121.75 115.91 121.03 110.17 110.41 104.63 123.06 +* * +* 34 ALA 34 1.290 1.241 1.510 1.532 1.435 122.02 117.99 119.46 110.43 109.15 109.81 122.52 +** * +** 35 PRO 35 1.348 1.245 1.521 1.530 1.459 122.48 116.80 120.36 110.33 109.96 103.80 122.84 36 PHE 36 1.303 1.236 1.521 1.524 1.409 121.59 115.80 121.46 113.12 114.30 111.51 122.69 +* +** +* * +** 37 PRO 37 1.335 1.227 1.526 1.528 1.448 123.45 117.51 120.45 110.26 110.22 102.73 122.03 * * 38 ILE 38 1.304 1.234 1.529 1.555 1.445 120.08 116.98 120.44 111.37 110.32 112.41 122.55 +* * +* 39 THR 39 1.314 1.248 1.531 1.544 1.438 120.66 114.35 121.41 111.21 113.24 111.93 124.21 * * * 40 VAL 40 1.321 1.237 1.528 1.572 1.459 125.96 118.79 119.16 109.83 106.10 110.35 122.06 * ** * +* ** 41 ASP 41 1.318 1.240 1.500 1.536 1.447 119.51 114.15 121.90 110.87 113.31 112.70 123.94 * * * * * 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 1.300 1.228 1.505 1.562 1.433 123.88 116.23 120.79 109.82 106.79 111.10 122.97 ** +* * * +* ** 43 LEU 43 1.288 1.239 1.509 1.554 1.432 121.58 115.26 121.11 110.12 110.77 111.88 123.62 +** * * +** 44 ASP 44 1.300 1.229 1.505 1.529 1.444 123.00 114.68 121.18 110.51 110.90 110.26 124.13 ** ** 45 TYR 45 1.299 1.234 1.542 1.533 1.442 124.46 117.29 120.51 111.32 111.77 107.76 122.19 ** +* +* ** 46 SER 46 1.318 1.232 1.537 1.529 1.440 120.74 117.85 120.46 111.43 111.81 110.64 121.69 47 GLY 47 1.317 1.235 1.502 - 1.449 118.24 116.95 119.97 - 114.77 - 123.08 * * 48 ARG 48 1.320 1.241 1.529 1.522 1.470 121.76 114.54 121.96 108.02 113.61 112.43 123.46 * * * 49 SER 49 1.292 1.232 1.521 1.531 1.421 123.93 117.18 120.25 111.72 107.56 109.55 122.54 +** +* * * +** 50 TRP 50 1.293 1.234 1.499 1.538 1.451 121.06 116.48 120.46 108.24 110.53 111.32 123.06 +** * +** 51 THR 51 1.297 1.237 1.536 1.532 1.424 120.59 115.30 121.46 111.51 107.27 110.60 123.22 ** +* * * ** 52 VAL 52 1.300 1.232 1.537 1.566 1.442 123.65 116.26 120.66 112.14 110.92 109.85 123.07 ** * * ** 53 ARG 53 1.319 1.217 1.523 1.528 1.443 123.11 116.90 120.42 109.08 107.70 107.60 122.68 * +* +* 54 MET 54 1.303 1.220 1.515 1.535 1.462 122.11 117.73 120.44 110.56 109.63 108.88 121.82 +* +* 55 LYS 55 1.306 1.235 1.543 1.563 1.438 119.31 114.63 121.68 114.52 110.76 109.19 123.69 +* +* * * ** ** 56 LYS 56 1.316 1.235 1.498 1.514 1.457 125.00 114.72 121.40 110.61 108.80 107.61 123.88 * +* +* +* 57 ARG 57 1.261 1.233 1.517 1.536 1.444 122.85 115.90 120.98 111.19 110.51 109.36 123.08 *4.9* *4.9* 58 GLY 58 1.309 1.224 1.497 - 1.429 120.35 116.39 120.74 - 110.37 - 122.83 * * * * 59 GLU 59 1.290 1.238 1.517 1.522 1.441 122.00 115.15 121.41 110.92 109.69 110.02 123.44 +** +** 60 LYS 60 1.307 1.235 1.545 1.533 1.430 122.97 116.69 121.01 113.22 110.31 106.81 122.25 +* * +* ** ** 61 VAL 61 1.311 1.240 1.518 1.567 1.445 122.17 116.20 120.74 109.04 109.38 111.72 123.03 * * * 62 PHE 62 1.302 1.236 1.497 1.539 1.434 121.89 116.50 120.59 107.29 110.03 112.16 122.90 +* * * * +* 63 LEU 63 1.298 1.214 1.497 1.525 1.427 120.35 115.33 120.80 111.27 104.27 111.90 123.82 ** * +* ** ** 64 THR 64 1.289 1.245 1.561 1.549 1.428 123.11 116.41 120.62 112.18 110.95 107.04 122.97 +** +* +* * +** +** 65 VAL 65 1.331 1.234 1.527 1.566 1.441 123.80 114.15 122.01 113.30 111.64 111.27 123.82 * * +* +* 66 GLY 66 1.301 1.237 1.492 - 1.428 122.46 114.59 121.40 - 108.65 - 123.98 ** * * * * ** 67 TRP 67 1.338 1.241 1.520 1.556 1.463 123.46 115.04 121.15 110.03 110.77 110.16 123.74 * * 68 GLU 68 1.320 1.216 1.532 1.531 1.460 123.05 116.38 120.57 110.63 112.04 110.80 122.99 69 ASN 69 1.330 1.202 1.516 1.538 1.457 122.26 117.38 120.15 110.86 112.51 112.38 122.46 * * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 70 PHE 70 1.310 1.231 1.508 1.546 1.455 121.51 115.34 121.56 109.36 109.56 110.44 123.00 * * 71 VAL 71 1.310 1.225 1.521 1.559 1.434 121.23 116.52 120.76 114.46 111.52 112.44 122.69 * * ** ** 72 LYS 72 1.316 1.235 1.538 1.537 1.446 120.76 117.80 119.95 110.81 112.30 112.49 122.25 * * 73 ASP 73 1.347 1.237 1.515 1.535 1.487 119.90 116.83 120.50 109.77 112.78 112.27 122.64 * +* * * +* 74 ASN 74 1.312 1.231 1.510 1.545 1.465 120.69 114.52 121.03 108.70 109.25 111.04 124.42 * * 75 ASN 75 1.328 1.242 1.522 1.535 1.464 125.14 115.65 121.74 111.82 111.75 113.33 122.52 +* +* +* 76 LEU 76 1.303 1.236 1.501 1.561 1.433 120.84 115.53 121.10 111.06 110.51 113.68 123.35 +* * +* * +* +* 77 GLU 77 1.293 1.241 1.502 1.554 1.424 122.18 117.01 119.80 106.65 106.53 112.18 123.19 +** * * +* +* +* +** 78 ASP 78 1.312 1.243 1.516 1.537 1.440 120.68 115.11 121.24 113.07 109.52 112.52 123.53 * +* * +* 79 GLY 79 1.300 1.238 1.503 - 1.444 122.28 113.80 122.01 - 107.80 - 124.18 ** * +* ** 80 LYS 80 1.312 1.239 1.518 1.535 1.439 124.49 118.68 119.25 110.60 104.97 109.20 122.05 * +* * ** ** 81 TYR 81 1.307 1.223 1.503 1.533 1.448 119.81 115.77 121.18 110.77 111.70 111.39 123.04 +* * * +* 82 LEU 82 1.299 1.243 1.526 1.549 1.432 121.84 114.50 121.47 113.24 113.91 111.34 123.98 ** * +* ** 83 GLN 83 1.303 1.233 1.522 1.536 1.436 124.66 116.80 120.13 110.27 108.23 109.01 123.07 +* * +* * +* 84 PHE 84 1.309 1.230 1.504 1.529 1.451 121.61 116.18 120.41 107.98 110.33 111.91 123.40 * * * * 85 ILE 85 1.298 1.235 1.518 1.547 1.441 122.14 116.29 120.40 109.91 107.75 111.60 123.31 ** * ** 86 TYR 86 1.300 1.240 1.515 1.548 1.438 122.67 114.62 121.38 110.22 112.25 109.84 124.00 ** * ** 87 ASP 87 1.308 1.233 1.509 1.542 1.449 123.22 118.22 118.74 110.42 105.94 110.13 123.02 +* * * +* +* 88 ARG 88 1.326 1.238 1.529 1.541 1.465 121.56 115.60 120.39 109.43 111.68 112.18 123.93 89 ASP 89 1.330 1.227 1.540 1.545 1.443 125.42 118.43 119.49 110.41 104.50 110.14 122.08 ** * ** ** 90 ARG 90 1.305 1.225 1.531 1.564 1.474 122.23 116.73 120.79 108.31 109.72 112.02 122.45 +* +* +* 91 THR 91 1.315 1.243 1.542 1.538 1.445 121.23 115.68 121.02 108.88 112.22 109.81 123.29 92 PHE 92 1.317 1.223 1.528 1.533 1.451 123.08 117.35 120.20 107.86 109.38 111.09 122.44 * * 93 TYR 93 1.308 1.230 1.510 1.538 1.462 121.53 117.55 119.73 109.59 108.21 111.73 122.71 +* * +* 94 VAL 94 1.311 1.241 1.527 1.545 1.448 120.46 115.72 121.00 108.29 111.58 112.00 123.29 * * 95 ILE 95 1.309 1.233 1.532 1.564 1.450 122.96 117.20 120.07 109.81 107.78 111.60 122.72 * * * 96 ILE 96 1.312 1.234 1.520 1.567 1.451 122.07 115.68 120.99 109.23 110.11 111.66 123.29 * * 97 TYR 97 1.296 1.233 1.517 1.548 1.433 122.93 117.83 119.85 113.51 108.55 112.61 122.32 ** * +* * ** 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 ----------------------------------------------------------------------------------------------------------------------------------- 98 GLY 98 1.300 1.225 1.502 - 1.437 119.64 114.45 121.17 - 109.31 - 124.39 ** * ** 99 HIS 99 1.328 1.236 1.515 1.548 1.464 125.17 115.36 121.43 111.07 111.62 114.73 123.16 +* ** ** 100 ASN 100 1.307 1.234 1.510 1.542 1.443 121.97 115.48 121.09 110.84 108.39 111.03 123.33 +* * +* 101 MET 101 1.301 1.232 1.513 1.535 1.441 122.18 116.44 120.34 110.65 109.70 109.62 123.20 +* +* 102 CYS 102 1.307 - 1.537 1.534 1.443 122.34 - - 111.94 110.94 109.48 - +* +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *4.9* * +* +* +** ** * * ** ** +** * *4.9* ----------------------------------------------------------------------------------------------------------------------------------- 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 1.261 1.347 1.309 .013 *4.9* * * C-N (Pro) 1.341 .016 5 1.335 1.367 1.346 .011 +* C-O C-O 1.231 .020 101 1.202 1.248 1.233 .008 * CA-C CH1E-C (except Gly) 1.525 .021 95 1.497 1.561 1.521 .013 * +* CH2G*-C (Gly) 1.516 .018 7 1.492 1.524 1.503 .009 * CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.522 1.532 1.527 .005 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.532 1.572 1.555 .011 * CH1E-CH2E (the rest) 1.530 .020 75 1.514 1.565 1.539 .012 +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.405 1.487 1.445 .014 +** +* NH1-CH2G* (Gly) 1.451 .016 7 1.422 1.451 1.437 .011 +* N-CH1E (Pro) 1.466 .015 5 1.439 1.476 1.454 .012 +* ------------------------------------------------------------------------------------------------------------- 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 89 114.15 118.79 116.26 1.13 * * CH2G*-C-NH1 (Gly) 116.4 2.1 7 113.80 116.95 115.55 1.16 * CH1E-C-N (Pro) 116.9 1.5 5 115.76 117.51 116.41 .66 O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.99 124.42 123.04 .64 * O-C-N (Pro) 122.0 1.4 5 122.03 123.22 122.78 .41 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.94 125.96 122.17 1.43 +* ** C-NH1-CH2G* (Gly) 120.6 1.7 7 118.24 122.46 120.71 1.37 * * C-N-CH1E (Pro) 122.6 5.0 5 121.75 123.45 122.51 .60 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.74 122.01 120.71 .68 * CH2G*-C-O (Gly) 120.8 2.1 7 119.97 122.01 120.95 .64 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.43 111.65 111.04 .61 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.29 114.46 110.58 1.61 ** CH2E-CH1E-C (the rest) 110.1 1.9 75 106.65 114.52 110.60 1.65 +* ** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.27 114.30 109.96 2.09 ** * NH1-CH2G*-C (Gly) 112.5 2.9 7 107.80 114.77 110.46 2.18 +* N-CH1E-C (Pro) 111.8 2.5 5 109.87 112.13 110.52 .83 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.81 111.81 110.81 1.00 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 107.04 112.44 111.09 1.33 +** N-CH1E-CH2E (Pro) 103.0 1.1 5 102.73 104.63 103.71 .65 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 106.81 114.73 110.71 1.63 ** ** ------------------------------------------------------------------------------------------------------------- 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] 77 87.5% Residues in additional allowed regions [a,b,l,p] 9 10.2% Residues in generously allowed regions [~a,~b,~l,~p] 1 1.1% 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 87.5 83.8 10.0 .4 Inside b. Omega angle st dev 101 4.3 6.0 3.0 -.6 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 2.0 3.1 1.6 -.7 Inside e. H-bond energy st dev 63 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 17 7.4 18.1 6.5 -1.6 BETTER b. Chi-1 trans st dev 33 7.8 19.0 5.3 -2.1 BETTER c. Chi-1 gauche plus st dev 38 9.3 17.5 4.9 -1.7 BETTER d. Chi-1 pooled st dev 88 10.2 18.2 4.8 -1.6 BETTER e. Chi-2 trans st dev 22 5.7 20.4 5.0 -2.9 BETTER M O R R I S E T A L . C L A S S I F I C A T I O N Mean St.dev Classification Parameter m s 1 2 3 4 Value Class --------- ---- --- ------------------------------------ ----- ----- Phi-psi distribution - - >75.0% >65.0% >55.0% <55.0% 87.5 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 11.9 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .98 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 -.53 Chi1-chi2 distribution -.36 Chi1 only .08 Chi3 & chi4 .48 Omega -.24 ------ -.25 ===== Main-chain covalent forces:- Main-chain bond lengths .00 Main-chain bond angles .33 ------ .19 ===== OVERALL AVERAGE -.09 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.