Residue-by-residue listing for refined_14 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 GLU 1 - - - -64.2 - - - - - - - 178.4 - 34.3 - 2 ALA 2 b - - - - - - - - - - 177.2 - 33.0 - 3 GLU 3 b 56.7 - - - - - - - - - 179.8 - 29.9 - * * 4 VAL 4 B - 185.9 - - - - - - - - 182.8 -1.2 34.9 - * * 5 HIS 5 b 54.3 - - - - - - - - - 172.1 -.6 28.8 - * +* * +* 6 ASN 6 S A - - -66.4 - - - - - - - 169.9 - 33.0 - +* +* 7 GLN 7 S b - - -56.4 - - - - - - - 180.1 - 35.4 - 8 LEU 8 E B - - -63.3 - - - - - - - 179.4 -2.0 34.1 - 9 GLU 9 E B - - -58.1 184.2 - - - - - - 179.6 -2.2 33.7 - 10 ILE 10 E B - - -62.6 178.2 - - - - - - 175.0 -2.4 33.4 - 11 LYS 11 E B 62.4 - - 193.4 - - - - - - 184.3 -2.3 32.3 - 12 PHE 12 E B - - -59.0 - - - - - - - 180.5 -.5 35.1 - +* +* 13 ARG 13 E B - 182.6 - 174.2 - - - - - - 183.0 -3.3 32.6 - +* +* 14 LEU 14 E B - - -57.0 181.5 - - - - - - 178.9 -3.6 36.1 - ** ** 15 THR 15 e A 50.1 - - - - - - - - - 178.1 -.6 34.4 - +* +* 16 ASP 16 T A - - -60.9 - - - - - - - 180.4 - 34.2 - 17 GLY 17 t - - - - - - - - - - - 177.6 -1.7 - - 18 SER 18 e B - - -55.1 - - - - - - - 182.7 - 36.3 - 19 ASP 19 E B 64.1 - - - - - - - - - 176.5 - 34.4 - Residue-by-residue listing for refined_14 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 ----------------------------------------------------------------------------------------------------------------------------------- 20 ILE 20 E B - - -58.7 179.0 - - - - - - 181.8 -2.9 35.3 - * * 21 GLY 21 E - - - - - - - - - - - 181.3 - - - 22 PRO 22 E - - - - - -68.8 - - - - - 174.3 - 38.8 - * * 23 LYS 23 E B - - -68.7 - - - - - - - 179.4 -1.9 33.9 - 24 ALA 24 E B - - - - - - - - - - 179.0 - 33.9 - 25 PHE 25 E B - - -57.2 - - - - - - - 170.2 -3.7 36.8 - +* ** ** 26 PRO 26 t - - - - - -57.8 - - - - - 176.7 - 40.2 - +* +* 27 ASP 27 T A 61.5 - - - - - - - - - 179.5 - 33.1 - 28 ALA 28 T A - - - - - - - - - - 178.5 - 34.2 - 29 THR 29 t B - - -59.8 - - - - - - - 177.4 -1.7 34.4 - 30 THR 30 h B - 175.3 - - - - - - - - 179.6 - 32.4 - 31 VAL 31 H A - 180.1 - - - -60.2 -26.0 - - - 176.1 -2.8 32.7 - * * * 32 SER 32 H A - - -58.4 - - -54.9 -46.4 - - - 180.4 -.8 34.7 - +* +* 33 ALA 33 H A - - - - - -77.5 -25.0 - - - 177.6 -.9 33.8 - * * +* +* 34 LEU 34 H A - 179.1 - - - -68.5 -42.3 - - - 174.5 -1.4 34.9 - 35 LYS 35 H A - - -67.1 - - -61.1 -44.0 - - - 178.3 -3.0 35.3 - * * 36 GLU 36 H A - - -63.8 - - -56.9 -41.7 - - - 177.6 -1.8 34.4 - 37 THR 37 H A - - -56.5 - - -67.5 -39.5 - - - 178.1 -2.1 34.2 - 38 VAL 38 H A - 168.3 - - - -59.2 -53.2 - - - 183.2 -2.2 34.8 - * * 39 ILE 39 H A - - -53.8 182.4 - -63.1 -35.3 - - - 179.9 -3.1 33.7 - * * 40 SER 40 H A - - -56.4 - - -75.9 -39.2 - - - 182.6 -1.7 34.0 - 41 GLU 41 H A - - -72.6 - - -80.7 -25.8 - - - 179.5 -2.7 33.0 - * * * 42 TRP 42 h B - 197.4 - - - - - - - - 182.8 -2.3 34.6 - 43 PRO 43 t - - - - - -37.9 - - - - - 183.7 - 38.5 - ** * ** 44 ARG 44 T A - 185.1 - 181.0 - - - - - - 178.4 - 34.8 - 45 GLU 45 T A - 182.4 - 184.9 - - - - - - 183.4 - 35.8 - 46 LYS 46 t b - - -64.8 182.6 - - - - - - 174.8 -1.6 32.7 - 47 GLU 47 T B - - -56.0 181.4 - - - - - - 181.0 -1.6 34.9 - 48 ASN 48 T l - 186.7 - - - - - - - - 181.1 - 33.3 - 49 GLY 49 t - - - - - - - - - - - 178.3 -.7 - - +* +* 50 PRO 50 S - - - - - -72.0 - - - - - 188.4 - 39.0 - * * * 51 LYS 51 a - 191.9 - 177.6 - - - - - - 183.6 -1.8 34.9 - 52 THR 52 t B 63.0 - - - - - - - - - 186.5 - 31.4 - * * 53 VAL 53 T A - 178.4 - - - - - - - - 186.9 - 34.3 - * * 54 LYS 54 T A - - -50.2 - - - - - - - 189.2 - 34.2 - * +* +* 55 GLU 55 e A - - -49.3 - - - - - - - 180.0 - 34.4 - * * 56 VAL 56 E B - 182.7 - - - - - - - - 176.6 -2.0 35.6 - 57 LYS 57 E B - - -69.1 175.9 - - - - - - 184.6 -2.2 32.5 - Residue-by-residue listing for refined_14 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 ----------------------------------------------------------------------------------------------------------------------------------- 58 LEU 58 E B - 198.3 - - - - - - - - 183.5 -.5 35.2 - +* +* 59 ILE 59 E B - - -70.2 - - - - - - - 173.6 -2.9 35.3 - * * * 60 SER 60 E B 59.8 - - - - - - - - - 180.2 -2.9 34.8 - * * 61 ALA 61 T l - - - - - - - - - - 180.9 - 32.4 - 62 GLY 62 T - - - - - - - - - - - 181.8 - - - 63 LYS 63 E B - - -67.9 - - - - - - - 178.5 -2.1 35.3 - 64 VAL 64 E B - 181.6 - - - - - - - - 174.8 - 36.0 - 65 LEU 65 e B - - -67.0 186.2 - - - - - - 182.4 -3.0 32.4 - * * 66 GLU 66 t B - - -59.8 178.6 - - - - - - 187.1 -.9 33.4 - * +* +* 67 ASN 67 T A - 185.2 - - - - - - - - 185.1 - 34.0 - 68 SER 68 T A - - -57.5 - - - - - - - 178.2 - 32.6 - 69 LYS 69 t B 53.4 - - 183.2 - - - - - - 180.9 -2.0 32.1 - 70 THR 70 h B 61.0 - - - - - - - - - 180.3 - 34.8 - 71 VAL 71 H A - 181.1 - - - -64.4 -33.5 - - - 179.7 -2.8 34.3 - * * 72 LYS 72 H A - 184.4 - - - -56.7 -32.9 - - - 181.2 -1.6 33.6 - 73 ASP 73 H A - 188.1 - - - -62.2 -38.0 - - - 177.7 -.9 33.8 - +* +* 74 TYR 74 H A - - -75.5 - - -87.7 -27.3 - - - 184.5 -.9 34.4 - +* * * +* 75 ARG 75 h B - 195.6 - - - - - - - - 179.0 -2.1 35.8 - 76 SER 76 B - - -57.1 - - - - - - - 178.9 -1.0 36.2 - * * 77 PRO 77 - - - - - -75.8 - - - - - 176.9 - 37.9 - * * 78 VAL 78 S a 62.1 - - - - - - - - - 179.5 -.7 33.5 - +* +* 79 SER 79 S b 53.4 - - - - - - - - - 182.2 - 34.8 - 80 ASN 80 b - - -65.0 - - - - - - - 179.7 - 30.6 - 81 LEU 81 B - - -59.0 179.9 - - - - - - 178.1 -1.4 38.0 - * * 82 ALA 82 S b - - - - - - - - - - 182.2 - 32.6 - 83 GLY 83 S - - - - - - - - - - - 181.9 - - - 84 ALA 84 e B - - - - - - - - - - 178.0 - 34.8 - 85 VAL 85 E B - 182.2 - - - - - - - - 185.6 - 33.9 - 86 THR 86 E B - - -52.5 - - - - - - - 177.1 -3.8 35.3 - ** ** 87 THR 87 E B - - -60.7 - - - - - - - 179.4 - 35.0 - 88 MET 88 E B - - -64.7 - - - - - - - 178.9 -2.8 34.4 - * * 89 HIS 89 E B - - -67.5 - - - - - - - 180.7 -2.8 32.6 - * * 90 VAL 90 E B - 183.0 - - - - - - - - 179.8 -2.8 34.0 - 91 ILE 91 E B - - -65.4 - - - - - - - 183.5 -3.1 34.8 - * * 92 ILE 92 E B - - -70.0 - - - - - - - 171.3 -.6 33.2 - +* +* +* 93 GLN 93 e B - - -62.6 186.7 - - - - - - 189.1 -1.3 32.0 - +* * +* 94 ALA 94 B - - - - - - - - - - 175.1 -.7 33.6 - +* +* Residue-by-residue listing for refined_14 Page 4 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 95 PRO 95 - - - - - -64.7 - - - - - 181.5 - 39.5 - +* +* 96 VAL 96 B 60.7 - - - - - - - - - 174.0 - 31.5 - * * 97 THR 97 B - - -60.8 - - - - - - - 184.6 -.6 34.3 - +* +* 98 GLU 98 B - 187.0 - 179.9 - - - - - - 178.0 - 33.9 - 99 LYS 99 B 57.7 - - 181.8 - - - - - - 179.9 -.8 33.0 - +* +* 100 GLU 100 b 55.9 - - 185.0 - - - - - - 182.3 - 31.5 - 101 LYS 101 - - 190.4 - - - - - - - - - - 35.0 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: * ** +* * +* ** +* ** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 58.4 184.7 -61.6 181.8 -62.8 -66.4 -36.7 - - - 179.9 -1.9 34.3 Standard deviations: 4.3 6.8 6.0 4.2 13.7 9.8 8.4 - - - 3.8 .9 1.9 Numbers of values: 15 24 43 21 6 15 15 0 0 0 100 58 96 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_14 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 GLU 1 - 1.232 1.509 1.554 1.456 - 117.25 120.05 109.47 109.27 111.79 122.67 * * 2 ALA 2 1.316 1.234 1.513 1.527 1.438 120.82 116.33 120.95 110.87 110.92 111.57 122.62 * * 3 GLU 3 1.308 1.236 1.520 1.563 1.418 121.21 115.50 121.60 112.63 111.11 114.34 122.81 * +* ** * ** ** 4 VAL 4 1.304 1.232 1.503 1.545 1.439 121.55 116.24 120.77 108.61 107.76 112.33 122.99 +* * * * +* 5 HIS 5 1.275 1.236 1.497 1.551 1.433 121.10 114.21 121.96 113.13 113.38 114.02 123.66 +*** * * * +* ** +*** 6 ASN 6 1.302 1.232 1.508 1.545 1.447 122.68 114.14 122.05 111.98 106.70 112.04 123.81 +* * +* +* 7 GLN 7 1.320 1.235 1.527 1.552 1.420 123.89 118.15 119.76 108.65 105.86 112.07 122.06 * +* * +* +* 8 LEU 8 1.301 1.212 1.506 1.537 1.442 119.92 117.26 120.58 108.95 109.48 112.47 122.16 ** * ** 9 GLU 9 1.292 1.223 1.486 1.508 1.424 119.69 115.94 120.85 108.84 109.45 113.09 123.21 +** +* * +* * +* +** 10 ILE 10 1.275 1.241 1.489 1.553 1.426 121.08 114.63 121.43 109.73 109.87 112.90 123.90 +*** +* +* +*** 11 LYS 11 1.278 1.244 1.509 1.545 1.426 122.10 116.31 120.57 112.60 108.31 112.01 123.11 +*** +* * * +*** Residue-by-residue listing for refined_14 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 PHE 12 1.295 1.215 1.501 1.533 1.443 121.44 117.05 120.25 109.75 109.42 110.25 122.69 ** * ** 13 ARG 13 1.302 1.237 1.513 1.526 1.432 120.85 114.90 121.33 112.19 110.65 110.91 123.77 +* * * +* 14 LEU 14 1.302 1.239 1.513 1.529 1.438 123.54 115.88 120.78 109.00 110.82 109.07 123.29 +* * * +* 15 THR 15 1.316 1.226 1.534 1.534 1.452 122.87 115.75 121.57 110.13 111.50 110.04 122.69 16 ASP 16 1.316 1.233 1.519 1.528 1.462 122.17 115.99 121.09 109.31 110.91 111.27 122.92 17 GLY 17 1.319 1.224 1.506 - 1.449 121.21 115.72 120.95 - 112.01 - 123.33 18 SER 18 1.304 1.230 1.520 1.518 1.437 122.66 117.67 119.88 110.25 108.14 108.07 122.42 +* * * * +* 19 ASP 19 1.299 1.227 1.510 1.525 1.430 120.79 114.79 121.44 109.40 111.89 110.80 123.76 ** * ** 20 ILE 20 1.297 1.248 1.521 1.565 1.436 123.74 116.25 119.65 109.63 107.24 110.92 124.08 ** * * * ** 21 GLY 21 1.331 1.242 1.523 - 1.457 122.91 116.95 120.29 - 113.87 - 122.76 * * 22 PRO 22 1.348 1.244 1.520 1.533 1.464 123.63 115.02 121.36 108.78 114.15 104.52 123.61 * * * * 23 LYS 23 1.305 1.221 1.490 1.544 1.455 123.04 116.81 119.79 107.62 107.85 114.66 123.39 +* +* * * ** ** 24 ALA 24 1.288 1.238 1.518 1.522 1.443 120.95 115.89 120.81 110.77 109.88 110.67 123.29 +** +** 25 PHE 25 1.303 1.227 1.513 1.540 1.438 123.00 118.19 120.46 106.18 108.63 111.53 121.29 +* * ** * ** 26 PRO 26 1.312 1.228 1.536 1.528 1.461 121.93 117.77 120.31 108.99 110.42 102.69 121.92 +* +* 27 ASP 27 1.315 1.217 1.525 1.542 1.474 120.71 115.65 121.35 110.37 109.80 112.13 122.91 28 ALA 28 1.321 1.228 1.540 1.521 1.457 122.52 116.78 120.53 110.32 111.74 109.81 122.68 29 THR 29 1.326 1.242 1.528 1.557 1.458 121.97 116.16 120.69 109.55 110.41 111.13 123.13 30 THR 30 1.308 1.246 1.522 1.560 1.424 121.52 116.24 120.74 111.41 110.05 112.51 123.01 +* +* * +* 31 VAL 31 1.326 1.226 1.532 1.551 1.454 122.38 116.27 120.66 111.35 110.19 111.77 123.04 * * 32 SER 32 1.330 1.233 1.544 1.528 1.451 121.99 116.31 120.65 110.13 110.68 109.79 122.99 33 ALA 33 1.334 1.238 1.524 1.520 1.463 122.48 116.10 121.11 110.70 110.58 110.38 122.78 34 LEU 34 1.322 1.221 1.531 1.530 1.408 122.67 115.88 120.76 113.00 107.83 107.80 123.28 +** +* * +* +** 35 LYS 35 1.340 1.218 1.515 1.522 1.463 123.13 116.10 120.45 108.44 110.10 110.66 123.45 36 GLU 36 1.336 1.235 1.522 1.531 1.462 122.39 115.53 121.26 110.20 110.37 110.23 123.19 37 THR 37 1.314 1.218 1.544 1.542 1.439 122.31 116.24 120.67 111.06 110.09 110.03 123.05 * * * 38 VAL 38 1.326 1.232 1.524 1.569 1.462 123.60 115.47 120.96 109.82 110.56 110.51 123.51 * * * 39 ILE 39 1.312 1.240 1.541 1.567 1.460 122.45 115.81 121.24 110.57 110.68 111.06 122.95 * * * 40 SER 40 1.316 1.230 1.544 1.521 1.449 122.36 117.03 120.46 110.77 112.42 109.55 122.51 41 GLU 41 1.322 1.240 1.512 1.510 1.435 122.26 117.36 119.68 110.85 114.17 110.22 122.95 * * * * 42 TRP 42 1.314 1.241 1.523 1.532 1.445 120.89 117.44 119.30 111.11 107.83 109.96 123.20 * * * 43 PRO 43 1.366 1.235 1.525 1.515 1.473 124.22 115.11 121.39 110.89 113.72 102.63 123.49 +* * * +* 44 ARG 44 1.320 1.240 1.530 1.527 1.459 123.70 114.96 121.50 110.70 110.71 109.04 123.54 * * Residue-by-residue listing for refined_14 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 ----------------------------------------------------------------------------------------------------------------------------------- 45 GLU 45 1.314 1.235 1.538 1.529 1.451 123.25 116.69 120.93 109.40 110.59 108.94 122.38 * * 46 LYS 46 1.319 1.235 1.513 1.516 1.408 121.58 115.22 121.28 112.03 112.84 110.14 123.44 +** * +** 47 GLU 47 1.319 1.243 1.513 1.522 1.424 122.22 116.57 119.82 109.38 107.88 111.22 123.59 +* * +* 48 ASN 48 1.322 1.230 1.548 1.553 1.487 123.63 115.55 122.35 111.28 110.03 110.79 122.07 * * +* * +* 49 GLY 49 1.304 1.234 1.493 - 1.421 120.85 118.55 119.53 - 110.33 - 121.91 +* * +* * +* 50 PRO 50 1.330 1.216 1.519 1.523 1.464 122.27 116.71 120.83 110.65 110.87 102.86 122.44 51 LYS 51 1.305 1.208 1.523 1.536 1.431 119.68 117.80 120.04 111.25 112.28 108.26 122.16 +* * * * * +* 52 THR 52 1.324 1.240 1.549 1.540 1.449 120.26 115.43 121.19 111.13 113.25 112.48 123.36 * * 53 VAL 53 1.340 1.240 1.529 1.571 1.476 124.59 116.71 120.25 108.57 113.75 111.29 123.04 * +* +* 54 LYS 54 1.320 1.237 1.517 1.553 1.464 120.77 116.01 120.69 107.58 111.56 113.06 123.29 * * +* +* 55 GLU 55 1.310 1.238 1.521 1.526 1.451 120.93 115.96 121.08 110.42 111.52 109.73 122.96 * * 56 VAL 56 1.310 1.230 1.512 1.544 1.441 121.26 116.86 120.48 107.71 109.74 111.46 122.66 * * 57 LYS 57 1.296 1.234 1.508 1.517 1.433 121.07 115.73 120.86 112.55 110.02 110.90 123.40 ** * * ** 58 LEU 58 1.309 1.231 1.542 1.559 1.436 121.73 116.05 120.62 112.43 108.10 107.92 123.32 * * * * * +* +* 59 ILE 59 1.314 1.242 1.529 1.559 1.458 123.57 115.24 121.16 109.59 112.49 109.34 123.59 * * * * 60 SER 60 1.316 1.243 1.526 1.530 1.433 123.00 116.59 119.98 110.31 107.97 110.44 123.33 * * * 61 ALA 61 1.330 1.232 1.537 1.533 1.484 124.17 115.68 121.33 111.43 111.77 111.24 122.96 * * * 62 GLY 62 1.317 1.233 1.519 - 1.449 121.64 116.72 120.58 - 112.52 - 122.69 63 LYS 63 1.322 1.236 1.507 1.533 1.419 122.35 116.29 120.10 108.98 109.94 110.70 123.61 ** ** 64 VAL 64 1.313 1.244 1.522 1.567 1.447 121.89 117.24 120.30 107.70 108.58 111.44 122.44 * * 65 LEU 65 1.306 1.236 1.503 1.524 1.419 120.50 114.95 121.25 111.50 109.29 112.50 123.75 +* * ** * ** 66 GLU 66 1.296 1.224 1.526 1.519 1.438 122.68 115.39 120.80 112.24 110.56 109.59 123.81 ** * * ** 67 ASN 67 1.319 1.230 1.549 1.543 1.474 124.53 117.89 120.30 110.28 114.44 109.40 121.80 * +* * +* 68 SER 68 1.321 1.238 1.549 1.521 1.462 120.55 118.22 120.10 110.74 114.74 110.41 121.67 * * * * 69 LYS 69 1.307 1.230 1.519 1.517 1.437 121.24 116.70 120.60 112.19 111.32 111.21 122.63 +* * * +* 70 THR 70 1.310 1.240 1.532 1.532 1.412 121.71 116.93 120.16 110.59 110.36 109.68 122.90 * ** * ** 71 VAL 71 1.338 1.233 1.536 1.562 1.470 121.65 114.57 121.61 109.91 109.61 111.15 123.79 72 LYS 72 1.317 1.228 1.531 1.553 1.448 124.90 117.01 120.36 112.90 111.47 108.66 122.62 * +* * * +* 73 ASP 73 1.329 1.236 1.539 1.533 1.471 121.38 116.15 121.26 110.11 110.29 111.04 122.56 74 TYR 74 1.322 1.231 1.522 1.525 1.451 121.91 116.97 120.51 108.34 111.84 111.70 122.51 Residue-by-residue listing for refined_14 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 ----------------------------------------------------------------------------------------------------------------------------------- 75 ARG 75 1.312 1.229 1.527 1.495 1.407 122.08 115.59 121.28 110.73 110.73 107.54 123.09 * +* +** +* +** 76 SER 76 1.292 1.237 1.531 1.513 1.424 122.72 118.71 119.78 109.78 109.31 108.29 121.50 +** +* * * +** 77 PRO 77 1.340 1.235 1.524 1.529 1.444 121.86 115.17 121.52 110.10 112.19 104.94 123.29 * * +* +* 78 VAL 78 1.291 1.240 1.537 1.567 1.459 122.85 114.00 122.38 111.35 108.83 111.34 123.60 +** * * * +** 79 SER 79 1.303 1.235 1.518 1.537 1.431 124.34 117.38 120.31 111.08 108.42 109.73 122.27 +* * * +* 80 ASN 80 1.308 1.238 1.509 1.537 1.455 120.39 114.75 121.68 111.91 111.79 113.39 123.49 +* +* +* 81 LEU 81 1.307 1.239 1.523 1.499 1.387 124.50 116.80 120.24 109.46 109.06 106.17 122.95 +* +* +*** +* +** +*** 82 ALA 82 1.306 1.242 1.511 1.523 1.426 122.10 115.65 121.10 111.62 109.70 111.82 123.20 +* +* +* 83 GLY 83 1.307 1.243 1.502 - 1.431 120.75 115.97 120.81 - 111.43 - 123.22 +* * +* 84 ALA 84 1.306 1.219 1.523 1.524 1.450 122.39 116.95 120.69 110.27 110.62 109.63 122.36 +* +* 85 VAL 85 1.305 1.238 1.514 1.549 1.452 121.42 116.33 120.69 109.84 108.22 112.29 122.98 +* * +* 86 THR 86 1.295 1.246 1.535 1.546 1.423 122.05 115.73 121.17 110.01 110.68 109.44 123.08 ** +* * ** 87 THR 87 1.305 1.232 1.521 1.546 1.427 122.36 116.34 120.91 109.67 109.03 110.82 122.74 +* +* +* 88 MET 88 1.297 1.234 1.494 1.519 1.433 121.12 116.57 120.37 109.90 109.51 111.03 123.05 ** * * ** 89 HIS 89 1.301 1.230 1.489 1.533 1.437 120.91 115.43 120.99 110.85 109.83 112.71 123.55 +* +* * * +* 90 VAL 90 1.287 1.233 1.500 1.548 1.429 121.89 114.50 121.40 110.37 109.24 111.50 124.08 *** * +* *** 91 ILE 91 1.283 1.247 1.507 1.537 1.420 123.58 114.90 121.33 111.13 108.99 109.61 123.77 *** +* * * *** 92 ILE 92 1.303 1.235 1.506 1.584 1.427 122.32 115.54 121.20 109.43 111.23 113.35 123.23 +* +* +* * +* 93 GLN 93 1.294 1.234 1.499 1.529 1.408 121.43 114.82 120.97 113.64 106.34 112.22 124.16 +** * +** +* +* * +** 94 ALA 94 1.304 1.248 1.526 1.524 1.454 123.51 116.57 120.74 110.54 113.26 110.08 122.66 +* * +* 95 PRO 95 1.349 1.239 1.520 1.531 1.462 123.08 117.19 120.40 109.31 110.19 103.68 122.41 96 VAL 96 1.304 1.234 1.524 1.559 1.432 119.69 114.75 121.72 111.03 112.36 113.15 123.46 +* * * +* 97 THR 97 1.291 1.230 1.509 1.550 1.433 124.66 117.12 120.25 110.04 106.24 112.25 122.59 +** * +* +* +** 98 GLU 98 1.295 1.240 1.521 1.517 1.428 120.62 115.46 121.15 111.47 110.82 109.62 123.35 ** +* ** 99 LYS 99 1.310 1.224 1.515 1.542 1.419 123.46 116.88 120.22 111.66 108.87 111.73 122.85 * ** ** 100 GLU 100 1.304 1.238 1.519 1.543 1.437 121.78 114.78 122.14 113.24 110.79 111.48 123.00 +* * +* +* 101 LYS 101 1.295 - 1.524 1.567 1.434 123.14 - - 112.51 106.35 108.89 - ** +* * * +* ** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_14 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 ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: +*** * +* +* +*** +* * ** +* +** * +*** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_14 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 94 1.275 1.340 1.310 .014 +*** * C-N (Pro) 1.341 .016 6 1.312 1.366 1.341 .017 +* +* C-O C-O 1.231 .020 100 1.208 1.248 1.234 .008 * CA-C CH1E-C (except Gly) 1.525 .021 96 1.486 1.549 1.521 .014 +* * CH2G*-C (Gly) 1.516 .018 5 1.493 1.523 1.509 .011 * CA-CB CH1E-CH3E (Ala) 1.521 .033 8 1.520 1.533 1.524 .004 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 26 1.532 1.584 1.554 .013 +* CH1E-CH2E (the rest) 1.530 .020 62 1.495 1.567 1.531 .015 +* +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.387 1.487 1.441 .019 +*** +* NH1-CH2G* (Gly) 1.451 .016 5 1.421 1.457 1.441 .013 +* N-CH1E (Pro) 1.466 .015 6 1.444 1.473 1.461 .008 * ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_14 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 89 114.00 118.71 116.14 .99 * * CH2G*-C-NH1 (Gly) 116.4 2.1 5 115.72 118.55 116.78 1.00 * CH1E-C-N (Pro) 116.9 1.5 6 115.02 117.77 116.16 1.11 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 94 121.29 124.16 123.01 .57 * O-C-N (Pro) 122.0 1.4 6 121.92 123.61 122.86 .63 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 119.68 124.90 122.14 1.23 * +* C-NH1-CH2G* (Gly) 120.6 1.7 5 120.75 122.91 121.47 .78 * C-N-CH1E (Pro) 122.6 5.0 6 121.86 124.22 122.83 .88 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 95 119.30 122.38 120.82 .62 CH2G*-C-O (Gly) 120.8 2.1 5 119.53 120.95 120.43 .50 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 8 110.27 111.62 110.82 .46 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 26 107.70 111.41 110.00 1.02 * CH2E-CH1E-C (the rest) 110.1 1.9 62 106.18 113.64 110.55 1.56 ** +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 105.86 114.74 110.15 1.85 +* * NH1-CH2G*-C (Gly) 112.5 2.9 5 110.33 113.87 112.03 1.17 N-CH1E-C (Pro) 111.8 2.5 6 110.19 114.15 111.92 1.56 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 8 109.63 111.82 110.65 .77 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 26 109.34 113.35 111.30 1.13 * * N-CH1E-CH2E (Pro) 103.0 1.1 6 102.63 104.94 103.55 .91 +* NH1-CH1E-CH2E (the rest) 110.5 1.7 56 106.17 114.66 110.66 1.77 +** ** ------------------------------------------------------------------------------------------------------------- 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_14 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 5 Number of proline residues 6 ---- Total number of residues 101 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 100 3.8 6.0 3.0 -.7 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 96 1.9 3.1 1.6 -.8 Inside e. H-bond energy st dev 58 .9 .8 .2 .7 Inside f. Overall G-factor 101 .0 -.4 .3 1.2 BETTER S T E R E O C H E M I S T R Y O F S I D E - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. Chi-1 gauche minus st dev 15 4.3 18.1 6.5 -2.1 BETTER b. Chi-1 trans st dev 24 6.8 19.0 5.3 -2.3 BETTER c. Chi-1 gauche plus st dev 43 6.0 17.5 4.9 -2.4 BETTER d. Chi-1 pooled st dev 82 7.5 18.2 4.8 -2.2 BETTER e. Chi-2 trans st dev 21 4.2 20.4 5.0 -3.2 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 7.9 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .95 3 Residue-by-residue listing for refined_14 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.46 Chi1-chi2 distribution -.25 Chi1 only .19 Chi3 & chi4 .24 Omega .00 ------ -.14 ===== Main-chain covalent forces:- Main-chain bond lengths -.08 Main-chain bond angles .40 ------ .20 ===== OVERALL AVERAGE -.02 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.