Residue-by-residue listing for refined_12 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 - - 179.4 - - - - - - - - 176.4 - 34.2 - 2 ALA 2 b - - - - - - - - - - 174.6 - 35.5 - 3 ASP 3 B - - -77.1 - - - - - - - 185.5 - 31.4 - 4 THR 4 S A - - -55.6 - - - - - - - 180.8 - 33.6 - 5 GLY 5 - - - - - - - - - - - 177.3 -1.9 - - 6 GLU 6 b - 177.0 - 184.9 - - - - - - 174.7 - 34.5 - 7 VAL 7 E B - - -62.6 - - - - - - - 181.1 -2.4 32.5 - 8 GLN 8 E B 53.4 - - 182.2 - - - - - - 181.4 - 33.2 - 9 PHE 9 E B - 176.8 - - - - - - - - 181.0 -2.1 35.6 - 10 MET 10 E B - 183.9 - 182.3 - - - - - - 179.7 - 34.7 - 11 LYS 11 E B - 182.5 - 173.7 - - - - - - 176.6 -3.0 34.0 - * * 12 PRO 12 E - - - - - -66.6 - - - - - 177.7 - 39.1 - * * 13 PHE 13 e B - 179.4 - - - - - - - - 177.8 -3.1 36.2 - * * 14 ILE 14 t B - 179.7 - - - - - - - - 183.8 - 34.2 - 15 SER 15 T A - 185.1 - - - - - - - - 178.7 -.6 33.2 - +* +* 16 GLU 16 T A - 185.2 - 183.0 - - - - - - 179.0 - 34.7 - 17 LYS 17 T a - - -73.2 - - - - - - - 185.9 - 32.5 - * * 18 SER 18 T a - - -55.6 - - - - - - - 168.2 -2.9 32.2 - ** * ** 19 SER 19 T A - 176.8 - - - - - - - - 179.0 - 35.4 - 20 LYS 20 T a - - -61.6 178.9 - - - - - - 186.8 -2.3 35.5 - * * Residue-by-residue listing for refined_12 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 53.1 - - - - - - - - - 176.9 -3.1 36.5 - * * 22 LEU 22 E B - 192.7 - 174.2 - - - - - - 180.4 -3.0 33.5 - * * 23 GLU 23 E B 53.4 - - 165.6 - - - - - - 178.4 -.6 32.9 - +* +* 24 ILE 24 e B - - -61.6 179.0 - - - - - - 178.8 -.8 34.1 - +* +* 25 PRO 25 h - - - - - -57.2 - - - - - 180.9 - 39.0 - * * 26 LEU 26 H A - 188.4 - 168.7 - -66.3 -35.8 - - - 177.6 - 33.6 - 27 GLY 27 H - - - - - - -63.5 -24.6 - - - 179.3 - - - * * 28 PHE 28 H A - 186.8 - - - -78.5 -28.6 - - - 175.5 -.6 34.2 - * +* +* 29 ASN 29 H A - 177.9 - - - -76.3 -38.8 - - - 176.3 -1.1 33.7 - * * 30 GLU 30 H A - 179.0 - 179.8 - -62.3 -24.8 - - - 179.8 -2.5 34.9 - * * 31 TYR 31 h A - 187.3 - - - - - - - - 176.8 -.7 33.8 - +* +* 32 PHE 32 t b 60.3 - - - - - - - - - 170.3 -1.4 31.3 - +* +* 33 PRO 33 - - - - - -78.6 - - - - - 184.4 - 38.5 - * * * 34 ALA 34 B - - - - - - - - - - 172.4 - 35.4 - * * 35 PRO 35 - - - - - -61.2 - - - - - 189.0 - 38.8 - +* * +* 36 PHE 36 B 66.2 - - - - - - - - - 176.0 - 33.1 - 37 PRO 37 - - - - - -73.4 - - - - - 180.2 - 38.9 - * * 38 ILE 38 e A - - -57.1 - - - - - - - 178.7 - 33.3 - 39 THR 39 E B 43.4 - - - - - - - - - 177.1 - 34.0 - * * 40 VAL 40 E B - - -61.5 - - - - - - - 185.2 -3.0 33.0 - * * 41 ASP 41 E B - 189.4 - - - - - - - - 182.9 -1.9 33.5 - 42 LEU 42 E B - - -55.8 180.4 - - - - - - 177.8 -3.3 36.2 - +* +* 43 LEU 43 E B - - -62.4 - - - - - - - 183.3 -3.3 34.3 - +* +* 44 ASP 44 E B - 180.0 - - - - - - - - 180.3 -1.6 36.0 - 45 TYR 45 e A - 188.3 - - - - - - - - 176.6 -.6 33.7 - +* +* 46 SER 46 S b - 184.5 - - - - - - - - 184.2 - 34.6 - 47 GLY 47 S - - - - - - - - - - - 177.4 - - - 48 ARG 48 e B - - -60.5 186.8 - - - - - - 179.5 - 31.2 - 49 SER 49 E B - - -58.1 - - - - - - - 182.1 - 34.6 - 50 TRP 50 E B - - -68.2 - - - - - - - 175.8 -2.8 32.9 - * * 51 THR 51 E B - - -53.8 - - - - - - - 185.9 - 34.5 - * * 52 VAL 52 E B - - -62.7 - - - - - - - 182.0 -2.7 33.8 - 53 ARG 53 E B - 190.6 - 172.7 - - - - - - 185.0 -2.4 34.7 - 54 MET 54 E B - 180.6 - 179.3 - - - - - - 181.8 -.8 35.8 - +* +* Residue-by-residue listing for refined_12 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 ----------------------------------------------------------------------------------------------------------------------------------- 55 LYS 55 E B - - -62.3 182.6 - - - - - - 173.0 -3.0 34.7 - * * * 56 LYS 56 E B - 176.9 - - - - - - - - 183.7 - 36.0 - 57 ARG 57 E B - 182.9 - 177.4 - - - - - - 180.6 -3.0 33.0 - * * 58 GLY 58 T - - - - - - - - - - - 183.5 - - - 59 GLU 59 T A - - -55.2 - - - - - - - 184.3 - 34.9 - 60 LYS 60 E B 52.9 - - 182.5 - - - - - - 179.4 -1.7 34.0 - 61 VAL 61 E B - 181.2 - - - - - - - - 175.2 - 35.5 - 62 PHE 62 E B - - -69.1 - - - - - - - 173.4 -2.7 33.4 - * * 63 LEU 63 E B - 187.1 - 170.2 - - - - - - 191.0 -2.2 34.6 - +* +* 64 THR 64 e b 55.8 - - - - - - - - - 186.8 -2.0 34.5 - * * 65 VAL 65 T B 59.1 - - - - - - - - - 184.8 - 34.1 - 66 GLY 66 T - - - - - - - - - - - 176.0 - - - 67 TRP 67 h A - 168.8 - - - - - - - - 185.3 -1.6 34.9 - 68 GLU 68 H A 73.2 - - - - -67.9 -26.0 - - - 174.4 - 30.1 - * * * 69 ASN 69 H A - - -63.3 - - -57.5 -32.6 - - - 181.1 -1.2 33.3 - * * 70 PHE 70 H A - 178.9 - - - -71.6 -52.4 - - - 183.1 -1.3 34.6 - * * 71 VAL 71 H A 69.7 - - - - -65.9 -40.1 - - - 179.9 -1.5 33.4 - 72 LYS 72 H A - 182.9 - 181.8 - -70.6 -48.8 - - - 185.6 -3.1 35.5 - * * 73 ASP 73 H A - 179.6 - - - -77.4 -37.9 - - - 181.9 -2.5 32.5 - * * 74 ASN 74 H A - 190.5 - - - -84.4 -20.5 - - - 181.7 -2.6 35.2 - +* +* +* 75 ASN 75 h l - 181.7 - - - - - - - - 183.8 -.8 30.1 - +* * +* 76 LEU 76 t B 43.2 - - - - - - - - - 182.9 -1.0 31.5 - * * * 77 GLU 77 t B 53.0 - - 188.3 - - - - - - 180.4 - 34.3 - 78 ASP 78 T B 59.6 - - - - - - - - - 187.3 - 30.9 - * * 79 GLY 79 T - - - - - - - - - - - 174.3 -.6 - - +* +* 80 LYS 80 e B - - -66.4 - - - - - - - 178.4 -.9 35.1 - * * 81 TYR 81 E B - - -60.8 - - - - - - - 184.1 -1.0 34.1 - * * 82 LEU 82 E B - - -64.9 - - - - - - - 171.4 -2.1 34.8 - * * 83 GLN 83 E B 62.2 - - 167.5 - - - - - - 181.4 -2.2 32.0 - 84 PHE 84 E B - - -64.0 - - - - - - - 175.1 -2.6 34.8 - 85 ILE 85 E B - - -67.1 - - - - - - - 182.8 -3.0 32.2 - * * 86 TYR 86 E B - 177.8 - - - - - - - - 183.5 -3.5 35.8 - +* +* 87 ASP 87 e A - - -53.7 - - - - - - - 188.4 -.9 36.4 - * * * 88 ARG 88 S l - 185.7 - - - - - - - - 187.3 - 32.0 - * * Residue-by-residue listing for refined_12 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 ----------------------------------------------------------------------------------------------------------------------------------- 89 ASP 89 S ~b - 187.4 - - - - - - - - 178.3 - 36.6 - ** ** 90 ARG 90 e A 59.3 - - 181.1 - - - - - - 181.6 - 33.9 - 91 THR 91 E B - - -55.6 - - - - - - - 179.4 - 36.1 - 92 PHE 92 E B - - -59.8 - - - - - - - 176.0 -2.2 35.2 - 93 TYR 93 E B - 183.1 - - - - - - - - 183.8 -1.7 34.8 - 94 VAL 94 E B 60.0 - - - - - - - - - 171.5 -3.0 32.6 - * * * 95 ILE 95 E B - - -61.8 - - - - - - - 181.8 -2.4 33.8 - 96 ILE 96 E B - 177.9 - 179.2 - - - - - - 177.3 -.6 33.7 - +* +* 97 TYR 97 E B - - -61.6 - - - - - - - 185.0 -3.3 33.7 - +* +* 98 GLY 98 S - - - - - - - - - - - 183.2 -.8 - - +* +* 99 HIS 99 l - 178.0 - - - - - - - - 177.0 - 30.2 - * * 100 ASN 100 S a - 175.8 - - - - - - - - 180.0 - 34.9 - 101 MET 101 B - 177.1 - - - - - - - - 179.4 - 34.5 - 102 CYS 102 - 53.4 - - - - - - - - - - - 32.5 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * * +* +* ** +* * ** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 57.3 182.1 -61.8 178.4 -67.4 -70.2 -34.2 - - - 180.1 -2.0 34.2 Standard deviations: 7.8 5.1 5.5 6.0 8.7 7.8 9.9 - - - 4.4 .9 1.8 Numbers of values: 18 40 30 24 5 12 12 0 0 0 101 58 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_12 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 - 1.232 1.514 1.534 1.453 - 115.74 120.80 110.27 110.22 110.64 123.43 2 ALA 2 1.304 1.238 1.524 1.526 1.443 123.18 117.93 119.66 110.71 107.23 108.97 122.39 +* * +* 3 ASP 3 1.321 1.242 1.506 1.529 1.465 120.64 115.39 120.64 111.24 111.23 113.10 123.97 +* +* 4 THR 4 1.308 1.238 1.541 1.539 1.446 123.52 116.98 120.64 111.08 113.24 109.67 122.37 +* * * +* 5 GLY 5 1.298 1.229 1.496 - 1.440 119.62 116.08 120.47 - 112.27 - 123.45 ** * ** 6 GLU 6 1.308 1.242 1.515 1.528 1.440 122.69 116.41 120.63 109.03 110.09 111.49 122.93 +* +* 7 VAL 7 1.296 1.234 1.511 1.571 1.440 121.47 116.72 120.42 110.86 108.53 113.61 122.83 ** * * ** 8 GLN 8 1.291 1.235 1.509 1.528 1.426 121.75 115.76 120.91 111.96 110.76 110.38 123.32 +** +* +** 9 PHE 9 1.295 1.215 1.505 1.546 1.436 122.78 117.53 119.79 110.75 107.91 109.07 122.68 ** * * ** 10 MET 10 1.303 1.230 1.505 1.528 1.445 120.93 116.72 120.20 110.16 109.61 110.24 123.07 +* +* 11 LYS 11 1.306 1.238 1.533 1.538 1.434 121.27 117.42 120.50 111.85 110.20 109.49 121.97 +* * +* 12 PRO 12 1.344 1.240 1.530 1.538 1.463 122.74 115.78 120.88 109.35 111.96 103.95 123.34 Residue-by-residue listing for refined_12 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 1.312 1.229 1.523 1.548 1.449 122.94 117.71 119.81 109.66 108.66 108.92 122.47 * * 14 ILE 14 1.314 1.209 1.527 1.573 1.427 120.88 118.13 120.25 111.17 107.70 111.18 121.62 * * * +* * +* 15 SER 15 1.313 1.223 1.528 1.539 1.457 120.35 115.43 121.01 111.10 110.19 111.21 123.55 * * 16 GLU 16 1.318 1.228 1.541 1.533 1.438 122.92 117.97 120.45 110.85 110.10 109.40 121.55 * * 17 LYS 17 1.349 1.241 1.478 1.534 1.474 118.54 115.56 120.82 108.15 111.81 114.58 123.60 * ** +* * ** ** 18 SER 18 1.309 1.221 1.518 1.513 1.433 122.71 115.56 120.98 113.01 112.28 109.80 123.46 * * +* +* 19 SER 19 1.313 1.234 1.544 1.541 1.425 122.12 116.43 121.10 111.02 107.65 109.04 122.47 * +* * +* 20 LYS 20 1.353 1.219 1.528 1.521 1.467 120.95 117.37 120.19 107.38 112.54 110.73 122.44 +* * +* 21 SER 21 1.317 1.209 1.529 1.531 1.452 120.82 117.60 120.78 109.48 111.80 107.71 121.60 * +* +* 22 LEU 22 1.289 1.245 1.513 1.559 1.434 120.16 115.87 120.55 112.56 106.42 111.13 123.53 +** * * * +* +** 23 GLU 23 1.316 1.227 1.530 1.545 1.439 121.85 116.14 121.46 111.23 110.95 111.49 122.35 * * 24 ILE 24 1.294 1.234 1.523 1.558 1.432 121.23 118.16 119.79 110.91 108.64 111.10 121.99 ** * ** 25 PRO 25 1.351 1.243 1.528 1.533 1.468 122.59 116.64 120.56 109.68 111.38 103.85 122.80 26 LEU 26 1.317 1.227 1.529 1.563 1.456 122.17 115.68 121.15 113.03 108.47 109.58 123.08 +* +* +* 27 GLY 27 1.324 1.226 1.526 - 1.452 121.42 116.18 120.87 - 112.35 - 122.93 28 PHE 28 1.327 1.222 1.537 1.541 1.454 122.09 116.12 121.19 111.79 108.74 109.49 122.67 29 ASN 29 1.330 1.216 1.513 1.537 1.464 121.51 115.76 121.08 110.18 109.17 111.82 123.14 30 GLU 30 1.320 1.233 1.536 1.533 1.458 122.44 115.31 121.60 110.16 109.95 109.66 123.08 31 TYR 31 1.313 1.236 1.552 1.543 1.437 122.59 116.71 120.30 112.64 110.23 108.83 122.98 * * * * * 32 PHE 32 1.351 1.233 1.556 1.568 1.471 122.67 118.15 121.27 111.06 112.99 112.85 120.44 +* * +* * +* +* 33 PRO 33 1.339 1.247 1.523 1.525 1.449 121.80 116.16 120.89 109.98 109.64 104.54 122.95 * * * 34 ALA 34 1.288 1.248 1.515 1.530 1.446 122.29 118.46 119.33 109.93 109.84 109.45 122.20 +** * +** 35 PRO 35 1.358 1.241 1.514 1.529 1.455 121.78 116.78 120.23 109.86 107.77 104.54 122.99 * +* * +* 36 PHE 36 1.303 1.248 1.522 1.536 1.409 121.58 116.29 121.36 111.85 112.42 110.16 122.28 +* +** +** 37 PRO 37 1.336 1.233 1.510 1.534 1.437 122.31 116.91 120.37 110.66 108.99 103.73 122.70 +* * +* 38 ILE 38 1.297 1.225 1.516 1.545 1.433 120.16 115.83 120.99 110.73 109.25 111.99 123.14 ** * ** 39 THR 39 1.296 1.240 1.518 1.547 1.428 122.46 115.72 120.81 110.17 110.73 111.12 123.46 ** +* ** 40 VAL 40 1.302 1.248 1.508 1.568 1.438 123.01 117.52 119.78 110.92 107.41 113.25 122.70 +* * * * * +* 41 ASP 41 1.291 1.246 1.514 1.530 1.441 119.66 115.56 120.97 112.07 110.55 109.87 123.46 +** * * +** 42 LEU 42 1.308 1.240 1.508 1.541 1.435 122.70 115.94 120.90 108.18 109.26 110.35 123.16 +* * * +* Residue-by-residue listing for refined_12 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 1.295 1.226 1.500 1.548 1.434 121.89 116.37 120.30 109.52 108.24 112.24 123.29 ** * * * * ** 44 ASP 44 1.292 1.241 1.513 1.548 1.444 122.18 116.52 120.35 110.54 108.44 108.53 123.11 +** * +** 45 TYR 45 1.307 1.230 1.543 1.542 1.452 122.33 116.02 121.24 111.94 110.00 109.74 122.72 +* +* 46 SER 46 1.318 1.238 1.558 1.547 1.434 122.57 117.58 120.60 112.02 108.23 109.02 121.81 +* * * * +* 47 GLY 47 1.316 1.234 1.526 - 1.458 120.92 117.66 120.28 - 114.42 - 122.02 48 ARG 48 1.317 1.241 1.529 1.532 1.454 120.67 116.72 120.63 112.51 111.10 112.19 122.63 * * 49 SER 49 1.309 1.241 1.527 1.535 1.449 122.48 116.59 120.61 110.45 109.69 110.00 122.80 * * 50 TRP 50 1.309 1.219 1.519 1.535 1.455 121.34 116.18 121.08 110.01 112.85 111.82 122.73 * * 51 THR 51 1.307 1.237 1.537 1.536 1.437 121.57 116.33 120.77 110.57 108.17 110.50 122.89 +* * * +* 52 VAL 52 1.306 1.232 1.529 1.548 1.456 122.75 117.40 120.23 110.37 111.20 110.94 122.36 +* +* 53 ARG 53 1.323 1.230 1.525 1.534 1.452 120.81 115.92 120.90 110.14 109.63 110.24 123.16 54 MET 54 1.310 1.223 1.522 1.539 1.458 123.14 117.50 120.26 110.76 109.19 108.08 122.21 * * * 55 LYS 55 1.322 1.232 1.523 1.521 1.444 120.48 115.33 121.08 108.46 113.01 110.79 123.59 56 LYS 56 1.315 1.239 1.492 1.512 1.450 123.40 115.53 121.25 109.57 106.35 109.49 123.21 +* +* +* 57 ARG 57 1.246 1.231 1.500 1.537 1.436 121.40 115.28 121.03 111.33 110.25 111.51 123.67 *5.9* * * *5.9* 58 GLY 58 1.309 1.229 1.498 - 1.423 120.87 116.54 120.29 - 111.18 - 123.10 * * +* +* 59 GLU 59 1.304 1.232 1.525 1.533 1.454 121.45 116.57 120.81 109.33 111.22 110.23 122.62 +* +* 60 LYS 60 1.306 1.246 1.529 1.525 1.428 121.32 115.37 121.33 111.65 112.30 108.83 123.29 +* +* +* 61 VAL 61 1.313 1.235 1.519 1.565 1.444 123.79 116.07 120.83 107.75 109.07 111.98 123.09 * * * 62 PHE 62 1.300 1.239 1.485 1.532 1.438 122.17 115.35 121.14 109.50 110.26 112.76 123.48 ** +* * * ** 63 LEU 63 1.287 1.215 1.514 1.544 1.415 121.50 115.79 120.72 113.65 103.79 108.90 123.38 +** ** +* +** +** 64 THR 64 1.291 1.235 1.545 1.551 1.439 122.66 115.09 121.09 110.87 113.67 108.68 123.78 +** +* +** 65 VAL 65 1.328 1.234 1.528 1.562 1.448 125.13 116.18 121.36 111.32 111.27 109.71 122.42 +* * * +* 66 GLY 66 1.300 1.235 1.475 - 1.423 119.92 114.75 121.17 - 109.72 - 124.07 ** ** +* ** 67 TRP 67 1.325 1.237 1.505 1.540 1.438 122.86 116.20 121.13 109.70 110.21 110.44 122.60 * * 68 GLU 68 1.310 1.203 1.525 1.547 1.439 119.28 117.06 120.19 112.45 110.23 114.38 122.73 * * * * ** ** 69 ASN 69 1.345 1.188 1.516 1.553 1.475 121.49 116.48 120.78 108.83 110.02 113.49 122.68 * ** * +* ** 70 PHE 70 1.307 1.227 1.514 1.549 1.446 122.71 116.04 120.69 110.44 109.65 110.40 123.25 +* +* 71 VAL 71 1.325 1.229 1.529 1.576 1.456 121.64 114.62 121.53 110.95 110.35 111.49 123.84 * * Residue-by-residue listing for refined_12 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 1.304 1.229 1.534 1.533 1.444 124.04 116.92 120.50 110.33 111.68 108.23 122.57 +* * * +* 73 ASP 73 1.329 1.230 1.516 1.527 1.476 120.79 117.16 120.46 110.53 113.25 111.44 122.36 74 ASN 74 1.314 1.226 1.533 1.551 1.450 120.50 115.17 121.07 111.42 108.38 108.69 123.65 * * * * * 75 ASN 75 1.336 1.252 1.517 1.546 1.479 124.73 114.90 122.04 112.42 111.88 113.44 123.03 * * +* * +* +* 76 LEU 76 1.302 1.233 1.516 1.544 1.431 122.03 114.81 121.25 112.98 113.02 110.78 123.94 +* * +* +* 77 GLU 77 1.300 1.252 1.509 1.524 1.436 124.34 116.48 119.63 111.67 108.81 109.60 123.83 ** * * * ** 78 ASP 78 1.325 1.242 1.520 1.543 1.468 122.04 114.93 121.54 112.11 111.67 112.82 123.51 * * * 79 GLY 79 1.308 1.233 1.510 - 1.444 122.02 114.74 122.03 - 109.18 - 123.22 * * * 80 LYS 80 1.316 1.236 1.523 1.540 1.441 122.28 116.81 120.53 109.50 108.74 110.71 122.65 81 TYR 81 1.303 1.230 1.503 1.529 1.448 121.56 116.86 120.16 110.32 108.16 111.37 122.97 +* * * +* 82 LEU 82 1.304 1.235 1.512 1.559 1.442 121.05 116.52 120.45 108.70 111.24 111.42 123.00 +* * +* 83 GLN 83 1.312 1.231 1.510 1.538 1.439 120.89 116.03 120.61 110.31 109.17 114.25 123.36 * * ** ** 84 PHE 84 1.293 1.236 1.504 1.538 1.433 122.35 116.11 120.62 109.25 109.95 111.10 123.26 +** * * +** 85 ILE 85 1.299 1.245 1.505 1.580 1.430 121.38 115.20 121.24 110.78 108.09 114.42 123.55 ** * * * +* ** 86 TYR 86 1.289 1.236 1.513 1.541 1.415 122.45 115.63 120.85 112.09 108.48 107.45 123.52 +** ** * +* +** 87 ASP 87 1.326 1.240 1.507 1.542 1.473 122.21 115.35 120.57 106.55 109.90 111.28 124.07 +* +* 88 ARG 88 1.329 1.232 1.523 1.549 1.461 123.81 114.65 121.55 112.20 107.35 112.91 123.66 * * * * * 89 ASP 89 1.323 1.223 1.535 1.569 1.439 124.48 118.16 119.39 110.87 104.44 108.38 122.43 +* * +* ** * ** 90 ARG 90 1.291 1.235 1.528 1.542 1.462 122.60 114.33 122.12 111.12 108.79 110.69 123.54 +** +** 91 THR 91 1.307 1.246 1.541 1.542 1.430 123.55 116.53 120.49 109.89 109.75 108.50 122.96 +* * * +* +* 92 PHE 92 1.326 1.228 1.519 1.536 1.452 121.94 116.67 120.45 108.33 109.98 111.23 122.88 93 TYR 93 1.302 1.235 1.517 1.540 1.447 121.98 117.51 119.83 110.95 107.56 110.03 122.65 +* * +* 94 VAL 94 1.313 1.237 1.532 1.572 1.443 120.43 115.19 121.67 110.46 113.40 111.92 123.12 * * * 95 ILE 95 1.315 1.243 1.507 1.585 1.439 122.12 116.09 120.72 108.47 105.86 115.08 123.16 * +* +* ** ** 96 ILE 96 1.287 1.233 1.515 1.562 1.427 121.68 116.21 120.78 111.30 109.95 110.99 122.96 *** +* * *** 97 TYR 97 1.306 1.252 1.503 1.522 1.431 121.01 114.86 121.10 111.06 108.60 111.22 124.03 +* * * * +* 98 GLY 98 1.297 1.232 1.506 - 1.421 122.08 116.58 119.74 - 109.06 - 123.67 ** +* * ** 99 HIS 99 1.315 1.236 1.533 1.555 1.459 123.54 114.62 122.01 112.47 111.79 113.49 123.30 * * * * +* +* 100 ASN 100 1.299 1.230 1.511 1.535 1.446 123.22 115.73 121.03 109.92 109.00 110.40 123.23 ** ** Residue-by-residue listing for refined_12 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 1.311 1.234 1.505 1.536 1.442 122.39 116.28 120.56 110.22 109.47 110.71 123.15 * * 102 CYS 102 1.296 - 1.519 1.532 1.424 121.49 - - 112.88 110.32 110.50 - ** +* * ** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *5.9* ** ** +* +** +* * +* +** ** +* *5.9* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_12 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 1.246 1.353 1.309 .015 *5.9* +* * C-N (Pro) 1.341 .016 5 1.336 1.358 1.346 .008 * C-O C-O 1.231 .020 101 1.188 1.252 1.233 .010 ** * CA-C CH1E-C (except Gly) 1.525 .021 95 1.478 1.558 1.520 .014 ** +* CH2G*-C (Gly) 1.516 .018 7 1.475 1.526 1.505 .017 ** CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.526 1.530 1.528 .002 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.536 1.585 1.560 .015 +* CH1E-CH2E (the rest) 1.530 .020 75 1.512 1.569 1.538 .011 +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.409 1.479 1.445 .014 +** * NH1-CH2G* (Gly) 1.451 .016 7 1.421 1.458 1.437 .014 +* N-CH1E (Pro) 1.466 .015 5 1.437 1.468 1.454 .011 +* ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_12 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 89 114.33 118.46 116.26 .96 * CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.74 117.66 116.08 .97 CH1E-C-N (Pro) 116.9 1.5 5 115.78 116.91 116.45 .42 O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.44 124.07 122.97 .63 +* O-C-N (Pro) 122.0 1.4 5 122.70 123.34 122.96 .22 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.54 125.13 122.01 1.18 +* +* C-NH1-CH2G* (Gly) 120.6 1.7 7 119.62 122.08 120.98 .88 C-N-CH1E (Pro) 122.6 5.0 5 121.78 122.74 122.24 .40 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 119.33 122.12 120.75 .55 CH2G*-C-O (Gly) 120.8 2.1 7 119.74 122.03 120.69 .69 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 109.93 110.71 110.32 .39 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 107.75 111.32 110.48 .92 * CH2E-CH1E-C (the rest) 110.1 1.9 75 106.55 113.65 110.68 1.43 +* +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 103.79 113.67 109.82 1.92 +** NH1-CH2G*-C (Gly) 112.5 2.9 7 109.06 114.42 111.17 1.84 * N-CH1E-C (Pro) 111.8 2.5 5 107.77 111.96 109.95 1.54 +* N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 108.97 109.45 109.21 .24 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.50 115.08 111.45 1.75 +* ** N-CH1E-CH2E (Pro) 103.0 1.1 5 103.73 104.54 104.12 .35 * * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.45 114.58 110.66 1.62 +* ** ------------------------------------------------------------------------------------------------------------- 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_12 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] 75 85.2% Residues in additional allowed regions [a,b,l,p] 12 13.6% Residues in generously allowed regions [~a,~b,~l,~p] 1 1.1% 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 85.2 83.8 10.0 .1 Inside b. Omega angle st dev 101 4.4 6.0 3.0 -.5 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 1.8 3.1 1.6 -.8 Inside e. H-bond energy st dev 58 .9 .8 .2 .5 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 18 7.8 18.1 6.5 -1.6 BETTER b. Chi-1 trans st dev 40 5.1 19.0 5.3 -2.6 BETTER c. Chi-1 gauche plus st dev 30 5.5 17.5 4.9 -2.4 BETTER d. Chi-1 pooled st dev 88 7.1 18.2 4.8 -2.3 BETTER e. Chi-2 trans st dev 24 6.0 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% 85.2 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 7.5 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .92 3 Residue-by-residue listing for refined_12 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.50 Chi1-chi2 distribution -.24 Chi1 only -.34 Chi3 & chi4 .37 Omega -.28 ------ -.26 ===== Main-chain covalent forces:- Main-chain bond lengths -.06 Main-chain bond angles .39 ------ .20 ===== OVERALL AVERAGE -.10 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.