Residue-by-residue listing for refined_20 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 - - 175.6 - - - - - - - - 176.9 - 35.0 - 2 ALA 2 B - - - - - - - - - - 180.5 - 34.3 - 3 ASP 3 B - - -62.7 - - - - - - - 179.8 - 33.6 - 4 THR 4 A - - -51.6 - - - - - - - 180.1 - 35.7 - * * 5 GLY 5 - - - - - - - - - - - 180.6 - - - 6 GLU 6 B 54.7 - - 170.9 - - - - - - 173.4 - 34.7 - * * 7 VAL 7 E B - - -65.3 - - - - - - - 185.5 -3.2 32.7 - +* +* 8 GLN 8 E B 58.8 - - - - - - - - - 172.9 - 34.5 - * * 9 PHE 9 E B 65.5 - - - - - - - - - 176.4 -1.4 34.1 - 10 MET 10 E B 60.0 - - - - - - - - - 181.2 - 33.4 - 11 LYS 11 E B 65.6 - - 181.0 - - - - - - 172.2 -1.7 35.5 - * * 12 PRO 12 E - - - - - -77.6 - - - - - 176.1 - 39.2 - * +* +* 13 PHE 13 e B 67.7 - - - - - - - - - 181.1 -.7 33.2 - +* +* 14 ILE 14 h B - 178.8 - - - - - - - - 182.1 - 33.9 - 15 SER 15 H A - 183.1 - - - -56.7 -37.2 - - - 181.6 - 34.0 - 16 GLU 16 H A - - -58.7 177.6 - -60.5 -45.0 - - - 180.4 - 35.1 - 17 LYS 17 H A - 182.4 - - - -89.4 -40.2 - - - 185.8 - 33.8 - ** ** 18 SER 18 H A - - -57.9 - - -81.6 9.9 - - - 166.9 -3.6 31.4 - * **** ** ** **** Residue-by-residue listing for refined_20 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 - - -66.7 - - - - - - - 182.8 -.6 34.5 - +* +* 20 LYS 20 T a 62.2 - - 185.5 - - - - - - 183.6 -1.8 34.5 - 21 SER 21 t B 53.0 - - - - - - - - - 173.8 -2.8 34.0 - * * * 22 LEU 22 E B - - -70.4 178.4 - - - - - - 174.8 -2.6 34.2 - 23 GLU 23 E B 56.7 - - 177.6 - - - - - - 180.2 -.7 33.1 - +* +* 24 ILE 24 E B - - -59.6 - - - - - - - 180.7 -3.0 35.0 - * * 25 PRO 25 h - - - - - -54.2 - - - - - 180.5 - 38.8 - * * 26 LEU 26 H A - 188.9 - 170.0 - -57.7 -42.4 - - - 180.5 - 34.9 - 27 GLY 27 H - - - - - - -63.7 -27.4 - - - 178.2 - - - * * 28 PHE 28 H A - 182.8 - - - -88.4 -34.4 - - - 177.1 -.8 32.6 - +* +* +* 29 ASN 29 H A - 176.7 - - - -59.7 -44.3 - - - 179.6 -2.7 34.5 - 30 GLU 30 h A - 185.9 - - - - - - - - 179.8 -2.7 35.2 - 31 TYR 31 T A - 172.8 - - - - - - - - 183.8 -.6 33.1 - +* +* 32 PHE 32 t b 72.8 - - - - - - - - - 164.4 -1.1 29.8 - +** * * +** 33 PRO 33 - - - - - -58.4 - - - - - 182.6 - 38.8 - * * 34 ALA 34 B - - - - - - - - - - 172.7 - 35.4 - * * 35 PRO 35 S - - - - - -53.1 - - - - - 188.5 - 38.7 - * * * * 36 PHE 36 B - 183.4 - - - - - - - - 180.8 - 33.3 - 37 PRO 37 - - - - - -87.6 - - - - - 176.5 - 39.2 - +* +* +* 38 ILE 38 e a - - -57.2 - - - - - - - 175.2 - 33.6 - 39 THR 39 E B 52.9 - - - - - - - - - 177.3 - 33.8 - 40 VAL 40 E B - - -59.7 - - - - - - - 187.9 -3.2 32.2 - * +* +* 41 ASP 41 E B - 188.2 - - - - - - - - 182.6 -.9 34.0 - +* +* 42 LEU 42 E B - - -58.3 182.5 - - - - - - 177.8 -3.2 35.8 - +* +* 43 LEU 43 E B - - -66.0 - - - - - - - 181.7 -2.9 34.2 - * * 44 ASP 44 E B - 137.1 - - - - - - - - 183.0 -2.9 33.6 - +** * +** 45 TYR 45 e A 58.3 - - - - - - - - - 180.4 -.6 33.2 - +* +* 46 SER 46 T A - - -47.3 - - - - - - - 178.1 - 35.5 - * * 47 GLY 47 t - - - - - - - - - - - 179.1 -.9 - - +* +* 48 ARG 48 e B - - -69.0 - - - - - - - 178.4 - 32.8 - 49 SER 49 E B 53.2 - - - - - - - - - 180.2 - 33.3 - 50 TRP 50 E B - - -69.7 - - - - - - - 175.9 -2.4 34.5 - 51 THR 51 E B - - -54.2 - - - - - - - 185.0 - 33.5 - 52 VAL 52 E B - - -58.9 - - - - - - - 183.2 -2.3 32.4 - 53 ARG 53 E B - 190.1 - - - - - - - - 183.1 - 37.3 - Residue-by-residue listing for refined_20 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 - 179.9 - 180.2 - - - - - - 183.9 -1.2 34.9 - * * 55 LYS 55 E B - 184.8 - 166.2 - - - - - - 175.8 -2.5 35.0 - 56 LYS 56 E B - - -57.4 - - - - - - - 184.2 - 38.0 - * * 57 ARG 57 E b - 184.6 - 181.2 - - - - - - 176.9 -2.9 34.1 - * * 58 GLY 58 T - - - - - - - - - - - 182.9 - - - 59 GLU 59 T A 60.8 - - - - - - - - - 181.8 -.7 32.9 - +* +* 60 LYS 60 E B - - -65.9 182.2 - - - - - - 175.2 -1.8 34.3 - 61 VAL 61 E B - 182.1 - - - - - - - - 178.8 -.8 35.0 - +* +* 62 PHE 62 E B - - -58.0 - - - - - - - 171.6 -2.8 34.8 - * * 63 LEU 63 E B - - -63.7 - - - - - - - 188.3 -2.3 32.6 - * * 64 THR 64 e b 55.5 - - - - - - - - - 184.9 -1.5 34.8 - 65 VAL 65 T B - 180.9 - - - - - - - - 191.4 - 34.1 - +* +* 66 GLY 66 h - - - - - - - - - - - 173.3 - - - * * 67 TRP 67 H A - 167.5 - - - -65.7 -27.5 - - - 180.8 -2.7 34.5 - * * 68 GLU 68 H A 45.6 - - - - -67.7 -26.2 - - - 172.8 - 25.0 - * * * +** +** 69 ASN 69 H A - - -65.6 - - -57.0 -50.1 - - - 182.2 -.7 34.4 - +* +* 70 PHE 70 H A - 180.4 - - - -64.0 -48.0 - - - 183.4 -.9 35.2 - +* +* 71 VAL 71 H A 77.3 - - - - -65.4 -37.7 - - - 176.1 -2.6 32.8 - 72 LYS 72 H A - - -61.1 183.5 - -71.2 -44.4 - - - 184.8 -2.3 33.0 - 73 ASP 73 H A - - -69.8 - - -75.4 -37.7 - - - 182.1 -3.3 31.5 - +* +* 74 ASN 74 H A - 194.9 - - - -92.4 -17.3 - - - 184.1 -3.3 35.4 - ** +* +* ** 75 ASN 75 h l - 182.8 - - - - - - - - 181.6 -.7 31.4 - +* +* 76 LEU 76 t B - - -59.4 178.9 - - - - - - 181.9 -.8 33.5 - +* +* 77 GLU 77 t B 51.5 - - 177.2 - - - - - - 178.4 - 35.5 - 78 ASP 78 T B 65.5 - - - - - - - - - 184.4 - 32.1 - 79 GLY 79 T - - - - - - - - - - - 175.4 - - - 80 LYS 80 e B - - -55.7 184.2 - - - - - - 186.4 -1.4 34.1 - * * 81 TYR 81 E B - - -60.1 - - - - - - - 177.8 -1.5 34.1 - 82 LEU 82 E B - - -60.2 - - - - - - - 173.9 -1.4 35.5 - * * 83 GLN 83 E B - 179.6 - 182.8 - - - - - - 182.0 -3.1 35.1 - * * 84 PHE 84 E B - - -61.2 - - - - - - - 175.2 -3.0 34.4 - * * 85 ILE 85 E B 48.6 - - 180.0 - - - - - - 177.5 -2.7 33.1 - 86 TYR 86 E B 63.6 - - - - - - - - - 182.6 -3.3 31.0 - +* +* 87 ASP 87 e a 63.6 - - - - - - - - - 181.9 -.6 35.3 - +* +* Residue-by-residue listing for refined_20 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 ----------------------------------------------------------------------------------------------------------------------------------- 88 ARG 88 S l - - -64.3 185.1 - - - - - - 175.9 - 29.2 - * * 89 ASP 89 S b - 183.2 - - - - - - - - 180.4 - 35.5 - 90 ARG 90 e a 48.3 - - - - - - - - - 174.9 - 29.6 - * * * 91 THR 91 E B - - -57.2 - - - - - - - 185.1 - 36.5 - 92 PHE 92 E B - - -57.8 - - - - - - - 174.1 -2.3 35.1 - * * 93 TYR 93 E B - 195.2 - - - - - - - - 185.0 -2.4 35.9 - 94 VAL 94 E B 61.6 - - - - - - - - - 172.8 -3.3 31.5 - * +* +* 95 ILE 95 E B - - -60.8 179.5 - - - - - - 189.1 -3.2 34.1 - +* +* +* 96 ILE 96 E B - - -54.5 177.5 - - - - - - 169.7 -.6 35.7 - +* +* +* 97 TYR 97 E B - - -62.0 - - - - - - - 188.4 -3.4 34.5 - * +* +* 98 GLY 98 S - - - - - - - - - - - 184.6 -.8 - - +* +* 99 HIS 99 b - 180.9 - - - - - - - - 180.1 - 34.2 - 100 ASN 100 S a - 183.3 - - - - - - - - 177.8 -1.3 32.3 - * * 101 MET 101 b - 179.8 - 179.1 - - - - - - 177.0 - 33.3 - 102 CYS 102 - - - -55.5 - - - - - - - - - 34.6 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: * +** * +* ** **** +** ** +** **** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 59.3 180.9 -60.7 179.1 -66.2 -69.8 -34.4 - - - 179.7 -2.0 34.1 Standard deviations: 7.8 10.4 5.2 4.9 15.5 12.1 14.8 - - - 4.8 1.0 2.1 Numbers of values: 24 28 36 22 5 16 16 0 0 0 101 59 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_20 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 - 1.230 1.509 1.544 1.465 - 116.43 120.58 109.89 109.25 110.21 122.95 2 ALA 2 1.313 1.245 1.512 1.518 1.440 121.80 116.39 120.70 110.45 109.36 110.56 122.90 * * 3 ASP 3 1.294 1.240 1.504 1.537 1.441 121.06 115.89 120.75 110.49 109.82 111.57 123.36 +** * +** 4 THR 4 1.302 1.233 1.523 1.535 1.437 122.58 114.95 121.60 109.81 109.28 109.30 123.42 +* * * +* 5 GLY 5 1.298 1.240 1.495 - 1.428 121.01 116.17 120.33 - 111.16 - 123.50 ** * * ** 6 GLU 6 1.302 1.234 1.521 1.531 1.441 121.99 116.04 121.30 109.23 111.09 110.69 122.65 +* +* 7 VAL 7 1.292 1.231 1.511 1.567 1.434 121.83 117.71 120.25 111.83 106.86 112.97 122.00 +** * * +* +** 8 GLN 8 1.295 1.238 1.487 1.528 1.400 120.69 114.07 121.67 108.80 113.09 111.16 124.25 ** +* *** * *** 9 PHE 9 1.293 1.235 1.506 1.545 1.433 123.07 116.34 120.28 110.18 108.15 111.80 123.37 +** * * +** 10 MET 10 1.286 1.236 1.485 1.551 1.437 122.13 117.08 119.99 110.36 107.78 113.00 122.90 *** +* * * * * *** 11 LYS 11 1.298 1.246 1.517 1.533 1.421 120.00 117.11 120.45 109.21 110.72 109.97 122.43 ** +* ** Residue-by-residue listing for refined_20 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 1.336 1.250 1.518 1.544 1.440 122.79 116.78 120.80 109.37 109.41 104.50 122.34 +* * +* 13 PHE 13 1.287 1.222 1.501 1.548 1.423 120.89 116.89 120.32 111.99 107.56 111.70 122.75 +** * +* * +** 14 ILE 14 1.294 1.213 1.501 1.568 1.429 120.72 117.06 119.69 110.84 108.00 111.81 123.24 ** * * +* * ** 15 SER 15 1.311 1.208 1.528 1.538 1.448 121.87 115.71 120.91 110.77 110.11 110.50 123.25 * * * 16 GLU 16 1.320 1.229 1.526 1.515 1.443 123.57 117.34 120.57 109.96 111.64 109.10 122.08 * * 17 LYS 17 1.329 1.241 1.509 1.535 1.462 119.25 115.50 121.44 109.86 110.69 111.42 123.02 * * 18 SER 18 1.296 1.220 1.518 1.505 1.420 122.25 117.14 120.13 113.61 113.56 109.78 122.73 ** * +* +* ** 19 SER 19 1.336 1.230 1.532 1.543 1.459 119.40 115.62 121.18 108.63 108.28 112.30 123.20 * * * * 20 LYS 20 1.338 1.221 1.532 1.523 1.434 121.68 117.97 119.91 110.43 113.00 109.13 122.11 * * 21 SER 21 1.330 1.235 1.535 1.534 1.460 119.60 115.54 121.68 110.22 114.68 109.35 122.78 * * * 22 LEU 22 1.309 1.235 1.493 1.531 1.450 122.36 115.93 120.52 107.72 110.14 113.34 123.55 * +* * +* +* 23 GLU 23 1.298 1.237 1.527 1.541 1.427 121.25 116.24 120.80 112.14 108.99 110.95 122.84 ** +* * ** 24 ILE 24 1.306 1.239 1.526 1.556 1.446 122.35 117.49 119.82 109.72 109.20 110.67 122.68 +* +* 25 PRO 25 1.354 1.241 1.525 1.528 1.462 123.12 115.50 120.90 109.80 112.70 103.67 123.60 * * 26 LEU 26 1.323 1.238 1.537 1.558 1.449 123.66 115.76 120.82 112.30 109.49 108.02 123.38 * * * * * 27 GLY 27 1.329 1.227 1.518 - 1.454 121.79 116.74 120.67 - 113.04 - 122.58 28 PHE 28 1.318 1.214 1.525 1.538 1.443 120.82 116.70 120.63 111.92 110.07 111.43 122.65 29 ASN 29 1.327 1.243 1.520 1.530 1.471 121.82 115.19 121.10 108.96 110.42 111.20 123.68 30 GLU 30 1.330 1.233 1.539 1.541 1.460 123.31 115.62 121.64 110.55 109.97 108.99 122.73 31 TYR 31 1.310 1.235 1.536 1.548 1.430 122.53 119.13 119.57 111.64 112.21 110.39 121.27 * * * * * 32 PHE 32 1.339 1.241 1.564 1.565 1.463 117.48 118.57 121.17 111.85 116.37 112.31 119.95 +* +* ** * +* * +* ** 33 PRO 33 1.343 1.237 1.515 1.521 1.447 121.67 115.37 121.24 109.28 110.14 104.85 123.38 * * +* +* 34 ALA 34 1.271 1.237 1.500 1.534 1.441 122.60 119.28 118.44 110.32 107.88 109.72 122.26 **** * +* * * **** 35 PRO 35 1.355 1.238 1.524 1.543 1.464 121.87 117.22 119.83 110.58 108.63 104.01 122.95 * * 36 PHE 36 1.310 1.243 1.523 1.532 1.449 121.17 116.52 121.02 111.15 111.44 110.62 122.45 * * 37 PRO 37 1.341 1.235 1.511 1.527 1.434 122.93 116.05 121.00 110.37 111.70 103.00 122.93 ** ** 38 ILE 38 1.297 1.234 1.516 1.548 1.432 120.97 116.18 121.17 111.18 107.91 111.64 122.61 ** * * ** 39 THR 39 1.300 1.236 1.511 1.555 1.429 120.86 116.36 120.60 110.02 109.61 112.11 123.04 ** +* ** 40 VAL 40 1.294 1.237 1.503 1.561 1.436 122.13 117.56 120.03 111.66 107.60 113.51 122.41 ** * * * * * ** Residue-by-residue listing for refined_20 Page 7 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 41 ASP 41 1.282 1.242 1.515 1.527 1.440 119.63 115.77 120.59 112.40 110.55 108.78 123.62 *** * * * *** 42 LEU 42 1.315 1.235 1.505 1.540 1.445 122.63 115.96 120.61 107.94 109.90 110.89 123.42 * * * 43 LEU 43 1.301 1.233 1.513 1.553 1.441 121.95 115.88 120.73 109.63 109.31 111.95 123.36 ** * ** 44 ASP 44 1.297 1.241 1.525 1.552 1.444 123.15 114.87 121.50 111.87 111.28 109.75 123.63 ** * ** 45 TYR 45 1.313 1.231 1.527 1.544 1.458 124.04 116.62 120.61 111.02 112.60 110.55 122.77 * * * 46 SER 46 1.304 1.228 1.545 1.521 1.440 122.02 116.36 121.04 110.11 110.02 108.74 122.59 +* * +* 47 GLY 47 1.325 1.239 1.518 - 1.450 121.02 116.29 121.01 - 112.47 - 122.68 48 ARG 48 1.309 1.235 1.505 1.542 1.448 122.37 115.91 120.86 109.83 110.28 113.19 123.19 * +* +* 49 SER 49 1.288 1.235 1.525 1.539 1.427 121.69 116.26 120.59 112.40 110.30 109.94 123.13 +** +* * +** 50 TRP 50 1.311 1.227 1.512 1.543 1.463 122.39 116.87 120.62 108.31 110.82 111.98 122.51 * * 51 THR 51 1.302 1.244 1.539 1.526 1.428 120.59 115.14 121.61 111.05 109.37 111.14 123.24 +* +* +* 52 VAL 52 1.299 1.235 1.527 1.558 1.442 123.59 116.86 120.69 111.18 110.73 112.36 122.44 ** * ** 53 ARG 53 1.301 1.212 1.517 1.535 1.442 121.40 116.77 120.41 108.84 106.96 108.35 122.81 ** +* * ** 54 MET 54 1.304 1.225 1.498 1.523 1.450 121.61 116.98 120.23 110.32 109.13 109.94 122.79 +* * +* 55 LYS 55 1.303 1.231 1.520 1.510 1.427 120.62 115.50 120.96 111.20 112.61 107.69 123.54 +* * +* +* +* 56 LYS 56 1.326 1.236 1.513 1.537 1.444 123.48 117.36 119.87 106.85 104.15 109.63 122.76 +* +** +** 57 ARG 57 1.280 1.244 1.513 1.541 1.451 120.70 115.68 121.05 110.02 111.27 110.88 123.26 *** *** 58 GLY 58 1.302 1.229 1.489 - 1.429 120.80 115.54 121.25 - 112.79 - 123.21 +* +* * +* 59 GLU 59 1.291 1.239 1.516 1.551 1.429 122.07 116.77 120.61 111.53 111.39 111.18 122.57 +** * +* +** 60 LYS 60 1.323 1.237 1.526 1.523 1.444 121.57 115.53 121.23 109.46 112.08 110.68 123.22 61 VAL 61 1.314 1.234 1.495 1.561 1.447 122.60 117.16 120.06 108.31 107.00 112.83 122.76 * * +* +* 62 PHE 62 1.290 1.239 1.498 1.541 1.424 120.34 116.10 120.55 109.53 109.68 111.03 123.30 +** * +* +** 63 LEU 63 1.300 1.221 1.497 1.556 1.437 120.89 115.56 120.61 111.03 106.19 113.95 123.79 ** * * * +* ** ** 64 THR 64 1.292 1.252 1.549 1.538 1.441 123.28 116.10 120.55 111.27 112.51 108.01 123.35 +** * * ** +** 65 VAL 65 1.350 1.232 1.517 1.553 1.454 123.36 114.69 121.63 110.40 109.48 111.16 123.67 +* +* 66 GLY 66 1.287 1.229 1.478 - 1.407 122.14 114.74 121.50 - 107.78 - 123.75 +** ** +** +* +** 67 TRP 67 1.334 1.244 1.504 1.544 1.446 122.05 115.03 121.73 110.18 108.44 111.12 123.18 68 GLU 68 1.313 1.206 1.515 1.551 1.422 119.52 117.21 120.11 116.04 112.97 115.69 122.65 * * * +* * *** *** *** 69 ASN 69 1.333 1.202 1.517 1.546 1.465 121.17 114.99 121.26 108.63 108.98 112.42 123.58 * * * Residue-by-residue listing for refined_20 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 1.300 1.224 1.518 1.546 1.444 124.93 117.07 120.30 110.17 110.97 109.29 122.62 ** +* ** 71 VAL 71 1.330 1.225 1.519 1.562 1.464 120.57 115.39 121.14 110.60 109.89 112.64 123.47 72 LYS 72 1.314 1.224 1.529 1.541 1.455 121.65 116.85 120.57 109.96 111.19 112.31 122.57 * * * 73 ASP 73 1.335 1.236 1.509 1.540 1.482 121.09 116.87 120.64 109.60 114.56 113.32 122.48 * * +* +* 74 ASN 74 1.293 1.233 1.530 1.551 1.452 120.94 114.82 120.94 111.10 108.45 108.69 124.17 +** * * +** 75 ASN 75 1.338 1.231 1.527 1.535 1.483 124.95 116.73 121.12 110.85 112.51 112.87 122.14 * +* * +* 76 LEU 76 1.312 1.238 1.526 1.536 1.445 120.80 115.66 120.92 110.56 111.11 111.15 123.42 * * 77 GLU 77 1.315 1.240 1.501 1.514 1.457 123.62 115.80 120.38 108.28 110.70 110.40 123.78 * * * 78 ASP 78 1.314 1.246 1.512 1.540 1.453 121.17 115.29 121.34 111.27 109.79 112.90 123.35 * * * 79 GLY 79 1.300 1.228 1.495 - 1.437 121.66 114.71 121.76 - 109.35 - 123.53 ** * * ** 80 LYS 80 1.313 1.242 1.521 1.531 1.435 122.52 118.37 119.51 111.90 106.98 110.22 122.12 * * * +* +* 81 TYR 81 1.314 1.227 1.496 1.547 1.451 119.75 116.11 120.71 110.10 110.97 111.04 123.18 * * * * 82 LEU 82 1.300 1.242 1.495 1.541 1.424 121.52 115.92 120.59 107.77 108.96 112.03 123.47 ** * +* * ** 83 GLN 83 1.291 1.230 1.502 1.526 1.419 121.56 116.51 120.53 109.88 106.93 110.93 122.95 +** * ** +* +** 84 PHE 84 1.285 1.232 1.497 1.533 1.427 120.94 115.94 120.50 109.77 110.12 111.20 123.54 *** * +* *** 85 ILE 85 1.305 1.239 1.506 1.572 1.432 121.89 116.28 121.02 110.07 108.46 113.56 122.61 +* * * * +* 86 TYR 86 1.293 1.226 1.508 1.549 1.430 120.26 115.87 121.08 112.91 110.74 112.68 123.05 +** * * * +** 87 ASP 87 1.300 1.224 1.527 1.533 1.465 123.58 114.77 121.06 110.13 110.48 109.00 124.05 ** * ** 88 ARG 88 1.334 1.226 1.512 1.512 1.465 125.77 115.78 121.20 112.55 113.03 113.77 123.00 ** * +* ** 89 ASP 89 1.312 1.231 1.524 1.564 1.416 122.94 116.79 120.43 111.26 105.87 109.57 122.73 * +* ** +* ** 90 ARG 90 1.268 1.229 1.525 1.560 1.441 123.08 113.63 122.60 115.95 111.23 111.10 123.68 **** * * * *** **** 91 THR 91 1.311 1.229 1.531 1.547 1.426 124.38 117.25 120.25 109.21 106.35 109.51 122.47 * +* * +* * +* 92 PHE 92 1.312 1.232 1.511 1.538 1.446 120.52 116.40 120.78 108.78 111.03 110.71 122.82 * * 93 TYR 93 1.302 1.242 1.506 1.510 1.436 121.30 117.06 120.17 109.07 105.57 110.37 122.77 +* * ** ** 94 VAL 94 1.278 1.233 1.533 1.570 1.439 120.25 115.03 121.67 111.45 113.24 112.41 123.26 +*** * * * +*** 95 ILE 95 1.311 1.240 1.520 1.557 1.441 122.98 116.59 120.53 110.58 106.18 112.01 122.86 * +* +* 96 ILE 96 1.299 1.235 1.506 1.555 1.446 121.32 115.37 120.94 108.46 112.26 110.13 123.69 ** ** 97 TYR 97 1.311 1.235 1.502 1.531 1.426 121.68 115.52 120.71 110.56 105.34 111.49 123.76 * * +* ** ** Residue-by-residue listing for refined_20 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 1.290 1.230 1.498 - 1.432 121.71 114.72 121.62 - 108.12 - 123.64 +** * * +* +** 99 HIS 99 1.313 1.228 1.526 1.543 1.446 123.03 115.86 120.96 111.68 110.63 109.23 123.10 * * 100 ASN 100 1.315 1.227 1.519 1.538 1.450 121.41 117.30 120.19 112.03 110.90 111.32 122.49 * * 101 MET 101 1.327 1.240 1.515 1.542 1.463 121.42 115.82 120.87 109.86 111.27 112.00 123.30 102 CYS 102 1.292 - 1.529 1.533 1.436 122.35 - - 111.02 108.07 110.02 - +** * * +** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * ** +* *** ** +* * *** +** *** +* **** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_20 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 1.268 1.350 1.307 .016 **** +* +* C-N (Pro) 1.341 .016 5 1.336 1.355 1.346 .008 C-O C-O 1.231 .020 101 1.202 1.252 1.233 .009 * * CA-C CH1E-C (except Gly) 1.525 .021 95 1.485 1.564 1.517 .014 +* +* CH2G*-C (Gly) 1.516 .018 7 1.478 1.518 1.499 .014 ** CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.518 1.534 1.526 .008 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.526 1.572 1.555 .012 * CH1E-CH2E (the rest) 1.530 .020 75 1.505 1.565 1.537 .012 * +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.400 1.483 1.443 .015 *** * NH1-CH2G* (Gly) 1.451 .016 7 1.407 1.454 1.434 .014 +** * N-CH1E (Pro) 1.466 .015 5 1.434 1.464 1.449 .012 ** * ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_20 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 89 113.63 119.28 116.27 1.00 * +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.71 116.74 115.56 .79 CH1E-C-N (Pro) 116.9 1.5 5 115.37 117.22 116.18 .72 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 119.95 124.25 123.00 .61 +* O-C-N (Pro) 122.0 1.4 5 122.34 123.60 123.04 .43 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 117.48 125.77 121.80 1.38 ** ** C-NH1-CH2G* (Gly) 120.6 1.7 7 120.80 122.14 121.45 .46 C-N-CH1E (Pro) 122.6 5.0 5 121.67 123.12 122.47 .59 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.44 122.60 120.73 .59 * * CH2G*-C-O (Gly) 120.8 2.1 7 120.33 121.76 121.16 .48 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.32 110.45 110.38 .06 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.31 111.83 110.42 1.00 * CH2E-CH1E-C (the rest) 110.1 1.9 75 106.85 116.04 110.47 1.60 +* *** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.15 116.37 109.96 2.22 +** +* NH1-CH2G*-C (Gly) 112.5 2.9 7 107.78 113.04 110.67 2.08 +* N-CH1E-C (Pro) 111.8 2.5 5 108.63 112.70 110.52 1.49 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.72 110.56 110.14 .42 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.01 113.56 111.54 1.48 ** * N-CH1E-CH2E (Pro) 103.0 1.1 5 103.00 104.85 104.01 .65 +* NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.69 115.69 110.93 1.52 +* *** ------------------------------------------------------------------------------------------------------------- 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_20 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] 13 14.8% 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 85.2 83.8 10.0 .1 Inside b. Omega angle st dev 101 4.8 6.0 3.0 -.4 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 59 1.0 .8 .2 1.0 Inside f. Overall G-factor 102 -.2 -.4 .3 .7 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 24 7.8 18.1 6.5 -1.6 BETTER b. Chi-1 trans st dev 28 10.4 19.0 5.3 -1.6 BETTER c. Chi-1 gauche plus st dev 36 5.2 17.5 4.9 -2.5 BETTER d. Chi-1 pooled st dev 88 9.2 18.2 4.8 -1.8 BETTER e. Chi-2 trans st dev 22 4.9 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% 85.2 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 8.1 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 1.01 3 Residue-by-residue listing for refined_20 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.50 Chi1-chi2 distribution -.38 Chi1 only -.12 Chi3 & chi4 .24 Omega -.38 ------ -.33 ===== Main-chain covalent forces:- Main-chain bond lengths -.18 Main-chain bond angles .36 ------ .13 ===== OVERALL AVERAGE -.17 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.