Residue-by-residue listing for refined_8 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 - 62.5 - - 179.9 - - - - - - 179.9 - 34.1 - 2 ALA 2 t l - - - - - - - - - - 183.3 - 33.4 - 3 ASP 3 T A - - -63.8 - - - - - - - 179.4 - 34.7 - 4 THR 4 T A - - -53.4 - - - - - - - 180.9 - 34.9 - 5 GLY 5 t - - - - - - - - - - - 181.7 -1.0 - - * * 6 GLU 6 l - 184.6 - 180.6 - - - - - - 176.7 -2.3 30.9 - 7 VAL 7 E B - - -63.0 - - - - - - - 182.1 -2.1 33.6 - 8 GLN 8 E B 63.9 - - - - - - - - - 175.2 - 33.6 - 9 PHE 9 E B 60.8 - - - - - - - - - 179.6 -1.7 33.4 - 10 MET 10 E B 63.3 - - 177.3 - - - - - - 181.7 - 33.7 - 11 LYS 11 E B - 203.9 - - - - - - - - 177.5 -3.3 36.5 - * +* +* 12 PRO 12 E - - - - - -70.9 - - - - - 180.1 - 38.4 - * * 13 PHE 13 e B - 184.7 - - - - - - - - 179.8 -1.8 35.7 - 14 ILE 14 t B - - -55.1 178.0 - - - - - - 181.8 - 36.3 - 15 SER 15 T A - - -63.6 - - - - - - - 184.0 -.6 33.8 - +* +* 16 GLU 16 T A - - -47.8 - - - - - - - 189.0 - 34.9 - * +* +* 17 LYS 17 T a - 184.6 - - - - - - - - 184.5 - 35.0 - 18 SER 18 T A - - -56.3 - - - - - - - 173.1 -3.0 32.8 - * * * 19 SER 19 T A - 180.2 - - - - - - - - 183.0 - 35.4 - 20 LYS 20 T a - 184.6 - - - - - - - - 184.4 -1.4 35.9 - 21 SER 21 t B 53.0 - - - - - - - - - 180.4 -2.3 35.8 - Residue-by-residue listing for refined_8 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 ----------------------------------------------------------------------------------------------------------------------------------- 22 LEU 22 E B - 201.7 - 183.9 - - - - - - 180.8 -2.1 34.4 - * * 23 GLU 23 E B - 191.3 - - - - - - - - 184.9 -.6 35.3 - +* +* 24 ILE 24 e B - - -56.2 - - - - - - - 181.6 -1.1 34.9 - * * 25 PRO 25 h - - - - - -56.5 - - - - - 180.3 - 38.8 - * * 26 LEU 26 H A - 189.7 - 170.1 - -71.6 -32.9 - - - 179.1 - 34.0 - 27 GLY 27 H - - - - - - -64.8 -18.6 - - - 176.0 - - - +* +* 28 PHE 28 H A - 176.9 - - - -68.7 -43.8 - - - 178.6 -.7 35.7 - +* +* 29 ASN 29 H A - 181.7 - - - -70.3 -30.2 - - - 176.2 -.8 35.1 - +* +* 30 GLU 30 H A - 189.8 - - - -68.2 -42.4 - - - 182.3 -1.7 35.3 - 31 TYR 31 H A - 184.9 - - - -68.9 -28.9 - - - 173.0 -2.2 34.1 - * * 32 PHE 32 h b 66.4 - - - - - - - - - 172.9 -1.6 32.1 - * * 33 PRO 33 - - - - - -74.5 - - - - - 181.9 - 38.5 - * * 34 ALA 34 B - - - - - - - - - - 172.0 - 35.0 - * * 35 PRO 35 - - - - - -61.7 - - - - - 185.2 - 39.2 - +* +* 36 PHE 36 B 60.4 - - - - - - - - - 176.9 - 32.9 - 37 PRO 37 - - - - - -83.8 - - - - - 179.9 - 39.2 - +* +* +* 38 ILE 38 S A - - -59.7 - - - - - - - 175.5 - 32.9 - 39 THR 39 B 51.5 - - - - - - - - - 175.2 - 33.7 - 40 VAL 40 E B - - -60.0 - - - - - - - 183.2 -2.9 33.6 - * * 41 ASP 41 E B - - -64.0 - - - - - - - 177.6 -1.9 31.9 - 42 LEU 42 E B - - -59.8 183.3 - - - - - - 180.1 -3.3 35.2 - +* +* 43 LEU 43 E B - - -66.6 - - - - - - - 177.7 -2.7 32.9 - 44 ASP 44 e B - 162.9 - - - - - - - - 182.7 -2.2 36.3 - * * 45 TYR 45 S A - 180.4 - - - - - - - - 179.6 - 33.6 - 46 SER 46 S A - 179.8 - - - - - - - - 178.2 - 33.6 - 47 GLY 47 S - - - - - - - - - - - 178.6 - - - 48 ARG 48 e B - 184.0 - 175.1 - - - - - - 181.9 - 34.2 - 49 SER 49 E B 51.4 - - - - - - - - - 178.5 - 33.5 - 50 TRP 50 E B - - -61.5 - - - - - - - 176.2 -2.8 34.9 - * * 51 THR 51 E B - - -54.2 - - - - - - - 183.8 - 34.9 - 52 VAL 52 E B - - -59.9 - - - - - - - 179.7 -3.1 33.4 - * * 53 ARG 53 e B - 184.3 - 181.9 - - - - - - 179.7 -1.2 35.4 - * * 54 MET 54 E B - 177.5 - 181.4 - - - - - - 182.5 -1.0 35.1 - * * 55 LYS 55 E B - 192.8 - 176.2 - - - - - - 182.9 -2.3 32.9 - 56 LYS 56 E B - 177.6 - - - - - - - - 180.1 - 36.4 - 57 ARG 57 E b - 176.4 - 180.7 - - - - - - 178.2 -2.3 33.1 - 58 GLY 58 T - - - - - - - - - - - 182.9 - - - Residue-by-residue listing for refined_8 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 ----------------------------------------------------------------------------------------------------------------------------------- 59 GLU 59 T A - - -65.0 - - - - - - - 183.4 - 33.7 - 60 LYS 60 E B - 174.7 - 174.8 - - - - - - 175.7 -1.8 33.1 - 61 VAL 61 E B - 180.7 - - - - - - - - 175.0 - 35.7 - 62 PHE 62 E B 59.3 - - - - - - - - - 180.4 -2.9 31.5 - * * 63 LEU 63 E B - 196.6 - - - - - - - - 191.3 -2.6 34.8 - +* +* 64 THR 64 e b - - -35.9 - - - - - - - 181.5 -1.2 36.9 - ** * ** 65 VAL 65 T B - 184.0 - - - - - - - - 190.4 - 33.9 - +* +* 66 GLY 66 h - - - - - - - - - - - 173.1 - - - * * 67 TRP 67 H A - 168.2 - - - -60.9 -25.7 - - - 179.9 -2.0 34.5 - * * 68 GLU 68 H A - 186.1 - 193.9 - -58.9 -42.3 - - - 181.3 - 34.6 - 69 ASN 69 H A - - -61.0 - - -56.8 -36.9 - - - 181.5 -.8 34.7 - +* +* 70 PHE 70 H A - 184.5 - - - -74.2 -50.7 - - - 184.8 -.8 35.3 - +* +* 71 VAL 71 H A 74.9 - - - - -65.7 -39.7 - - - 180.3 -2.8 33.9 - * * 72 LYS 72 H A - 191.2 - 176.0 - -72.0 -30.7 - - - 181.9 -3.3 36.0 - +* +* 73 ASP 73 H A - 181.4 - - - -77.2 -41.0 - - - 180.5 -1.1 31.6 - * * * 74 ASN 74 H A - 187.3 - - - -98.0 -20.4 - - - 187.8 -2.2 34.0 - +** +* * +** 75 ASN 75 h l - 182.3 - - - - - - - - 182.6 -1.6 30.8 - 76 LEU 76 t B - - -62.8 175.3 - - - - - - 176.2 -.7 35.1 - +* +* 77 GLU 77 t B 59.5 - - 178.5 - - - - - - 180.0 - 31.5 - 78 ASP 78 T B - 181.4 - - - - - - - - 182.7 - 35.5 - 79 GLY 79 T - - - - - - - - - - - 175.2 -.5 - - ** ** 80 LYS 80 e B - - -74.0 - - - - - - - 181.4 -1.8 33.2 - 81 TYR 81 E B - - -61.1 - - - - - - - 180.9 -.6 34.9 - +* +* 82 LEU 82 E B 55.3 - - - - - - - - - 174.7 -2.2 31.9 - 83 GLN 83 E B - - -64.0 182.7 - - - - - - 180.1 -2.6 34.1 - 84 PHE 84 E B - 189.9 - - - - - - - - 184.8 -2.4 35.5 - 85 ILE 85 E B - - -50.2 182.5 - - - - - - 178.3 -3.4 35.7 - * +* +* 86 TYR 86 E B - 177.5 - - - - - - - - 178.1 -3.5 35.1 - +* +* 87 ASP 87 e a - 169.8 - - - - - - - - 180.7 -1.7 33.7 - 88 ARG 88 S ~a - 190.0 - - - - - - - - 175.9 - 34.8 - ** ** 89 ASP 89 S b - - -66.0 - - - - - - - 186.6 - 34.2 - * * 90 ARG 90 e A 76.2 - - 173.9 - - - - - - 180.6 - 35.0 - 91 THR 91 E B 49.9 - - - - - - - - - 179.5 - 34.6 - 92 PHE 92 E B - - -53.4 - - - - - - - 177.6 -2.7 36.1 - 93 TYR 93 E B - - -50.6 - - - - - - - 177.9 -2.2 35.5 - * * 94 VAL 94 E B - 184.4 - - - - - - - - 180.7 -1.7 33.2 - 95 ILE 95 E B - - -57.9 - - - - - - - 182.4 -2.5 34.6 - Residue-by-residue listing for refined_8 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 ----------------------------------------------------------------------------------------------------------------------------------- 96 ILE 96 E B - - -58.4 - - - - - - - 174.2 -.6 34.5 - * +* +* 97 TYR 97 E B - - -66.5 - - - - - - - 179.2 -3.3 35.1 - +* +* 98 GLY 98 S - - - - - - - - - - - 179.1 -.8 - - +* +* 99 HIS 99 L - 192.7 - - - - - - - - 182.1 - 33.9 - 100 ASN 100 b 60.1 - - - - - - - - - 177.7 - 31.8 - 101 MET 101 b 50.6 - - - - - - - - - 180.0 -2.4 30.8 - 102 CYS 102 - - 185.1 - - - - - - - - - - 33.7 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * ** +* +** +* +* ** +* +** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 59.9 184.0 -59.1 179.3 -69.5 -69.7 -34.6 - - - 180.1 -1.9 34.5 Standard deviations: 7.8 8.0 7.2 5.0 10.7 10.0 9.4 - - - 3.6 .9 1.7 Numbers of values: 17 41 30 20 5 14 14 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_8 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 - 1.234 1.503 1.547 1.467 - 116.82 119.56 110.11 108.61 111.52 123.61 * * 2 ALA 2 1.338 1.227 1.539 1.531 1.472 123.40 115.50 121.20 111.24 111.00 110.28 123.20 3 ASP 3 1.332 1.235 1.502 1.534 1.469 123.86 115.66 120.89 109.03 111.35 110.80 123.46 * * * 4 THR 4 1.311 1.238 1.547 1.544 1.442 122.29 115.93 121.32 110.71 110.10 109.26 122.71 * * * * 5 GLY 5 1.321 1.241 1.501 - 1.432 120.82 115.19 120.45 - 111.65 - 124.35 * * 6 GLU 6 1.309 1.247 1.526 1.546 1.456 124.52 115.09 121.82 111.88 111.34 113.25 122.99 * +* +* +* 7 VAL 7 1.304 1.227 1.511 1.574 1.444 122.56 117.49 120.18 110.18 107.95 112.91 122.32 +* * * +* 8 GLN 8 1.295 1.238 1.497 1.538 1.395 120.52 115.42 121.19 109.99 111.44 111.84 123.38 ** * *** *** 9 PHE 9 1.288 1.226 1.513 1.546 1.452 122.02 117.34 119.84 110.94 109.17 111.69 122.83 +** +** 10 MET 10 1.308 1.236 1.507 1.543 1.453 120.73 116.30 120.62 109.95 109.46 112.13 123.07 +* +* 11 LYS 11 1.300 1.237 1.546 1.555 1.425 121.35 118.41 120.04 111.73 107.31 106.91 121.48 ** * * +* * * ** ** 12 PRO 12 1.347 1.245 1.538 1.538 1.467 122.48 115.61 121.36 110.08 112.46 104.06 123.03 Residue-by-residue listing for refined_8 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 1.226 1.538 1.543 1.450 122.79 117.44 120.11 110.41 109.10 108.62 122.45 * * * 14 ILE 14 1.326 1.225 1.523 1.559 1.442 121.69 117.84 119.28 108.51 107.54 110.34 122.88 * * 15 SER 15 1.329 1.217 1.525 1.535 1.477 122.16 116.45 120.70 109.49 112.55 111.06 122.83 16 GLU 16 1.304 1.228 1.523 1.532 1.433 121.40 116.72 120.83 108.07 111.61 111.54 122.43 +* * * +* 17 LYS 17 1.318 1.237 1.511 1.536 1.450 120.05 115.64 121.25 110.46 110.90 109.14 123.03 18 SER 18 1.305 1.222 1.515 1.514 1.431 122.08 115.79 120.79 112.66 111.75 109.72 123.42 +* * * +* 19 SER 19 1.324 1.238 1.542 1.543 1.448 121.90 115.65 121.41 110.05 108.97 109.47 122.93 20 LYS 20 1.331 1.231 1.535 1.542 1.447 121.90 116.30 120.64 109.30 110.77 109.06 123.05 21 SER 21 1.320 1.224 1.520 1.522 1.446 121.87 117.54 120.29 109.80 110.89 108.45 122.15 * * 22 LEU 22 1.301 1.240 1.516 1.553 1.447 119.82 115.77 120.61 110.45 106.06 111.62 123.58 ** * * +* ** 23 GLU 23 1.300 1.237 1.539 1.557 1.435 122.43 116.15 120.55 113.49 106.72 107.09 123.23 ** * * +* +* ** ** 24 ILE 24 1.321 1.248 1.542 1.570 1.449 122.36 117.53 120.49 109.58 109.50 110.81 121.98 * * 25 PRO 25 1.354 1.234 1.531 1.532 1.467 122.84 116.35 121.19 110.04 112.50 103.50 122.46 26 LEU 26 1.319 1.229 1.529 1.557 1.449 121.68 115.80 121.19 112.75 108.21 109.35 122.93 * * * * 27 GLY 27 1.332 1.223 1.524 - 1.456 121.21 116.06 120.57 - 112.38 - 123.37 28 PHE 28 1.327 1.225 1.529 1.539 1.462 123.55 115.60 121.09 110.89 108.68 108.14 123.27 * * * 29 ASN 29 1.331 1.228 1.526 1.536 1.469 122.60 115.36 121.83 109.54 109.11 110.23 122.80 30 GLU 30 1.317 1.233 1.532 1.553 1.448 122.27 115.34 121.39 111.40 107.66 108.81 123.21 * * * 31 TYR 31 1.320 1.235 1.541 1.539 1.440 122.66 116.61 120.46 112.31 110.62 108.61 122.91 * * * 32 PHE 32 1.331 1.231 1.527 1.571 1.461 122.86 117.92 120.60 110.49 110.68 113.44 121.40 ** +* * ** 33 PRO 33 1.335 1.246 1.518 1.540 1.440 121.69 116.93 120.75 110.44 109.14 104.46 122.31 +* * * +* 34 ALA 34 1.293 1.242 1.507 1.526 1.427 120.69 117.41 119.99 110.03 110.38 109.85 122.54 +** +* +** 35 PRO 35 1.349 1.242 1.516 1.536 1.457 122.17 117.22 119.55 109.89 108.36 104.03 123.23 * * 36 PHE 36 1.321 1.235 1.541 1.548 1.419 122.02 116.92 121.34 112.23 112.40 109.98 121.67 ** * ** 37 PRO 37 1.340 1.233 1.517 1.538 1.442 122.88 116.86 120.60 109.80 110.65 103.92 122.54 +* +* 38 ILE 38 1.308 1.225 1.521 1.553 1.450 120.94 116.27 120.85 111.39 109.65 111.82 122.86 +* * +* 39 THR 39 1.311 1.239 1.522 1.556 1.431 121.26 115.19 120.88 109.80 110.51 112.13 123.90 * * * 40 VAL 40 1.306 1.235 1.526 1.576 1.449 125.04 119.08 119.21 110.34 106.10 113.19 121.70 +* * +* * +* +* 41 ASP 41 1.302 1.238 1.510 1.550 1.460 119.07 115.41 121.07 110.48 112.29 113.09 123.52 +* * +* +* 42 LEU 42 1.313 1.238 1.496 1.536 1.442 122.94 116.14 120.67 108.01 108.40 112.17 123.18 * * * * * 43 LEU 43 1.289 1.242 1.518 1.550 1.427 121.11 113.82 121.60 110.07 111.82 112.42 124.58 +** * +* * * +** Residue-by-residue listing for refined_8 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 ----------------------------------------------------------------------------------------------------------------------------------- 44 ASP 44 1.298 1.243 1.520 1.539 1.454 125.44 115.33 120.64 110.01 109.31 108.07 124.01 ** ** * ** 45 TYR 45 1.322 1.236 1.539 1.547 1.468 124.24 117.22 120.41 110.78 112.70 110.08 122.37 * * 46 SER 46 1.309 1.237 1.524 1.532 1.441 121.29 116.79 120.73 111.66 109.90 110.22 122.47 * * 47 GLY 47 1.313 1.230 1.506 - 1.447 119.45 117.02 120.15 - 113.90 - 122.84 * * 48 ARG 48 1.309 1.229 1.542 1.540 1.455 121.72 117.89 120.12 112.65 108.84 108.61 121.95 * * * * 49 SER 49 1.308 1.244 1.527 1.534 1.447 120.61 116.04 120.81 111.72 111.94 109.56 123.10 * * 50 TRP 50 1.312 1.219 1.508 1.523 1.465 122.23 116.27 120.61 107.83 111.15 111.65 123.12 * * * 51 THR 51 1.298 1.239 1.529 1.528 1.430 121.98 115.97 121.09 110.07 108.49 110.30 122.93 ** * ** 52 VAL 52 1.300 1.228 1.528 1.557 1.442 122.53 117.18 120.44 110.58 110.51 111.68 122.33 ** ** 53 ARG 53 1.308 1.219 1.515 1.523 1.445 120.96 116.47 120.70 109.36 109.06 110.02 122.82 +* +* 54 MET 54 1.297 1.224 1.515 1.532 1.451 122.28 118.09 120.16 110.95 108.63 109.17 121.73 ** ** 55 LYS 55 1.312 1.230 1.533 1.515 1.444 118.50 114.47 121.76 112.38 112.25 109.49 123.77 * +* * +* 56 LYS 56 1.307 1.229 1.510 1.512 1.454 125.18 115.42 120.95 110.32 109.92 107.25 123.62 +* +* +* +* 57 ARG 57 1.282 1.236 1.528 1.542 1.465 122.65 115.91 121.31 110.23 111.84 111.65 122.78 *** *** 58 GLY 58 1.307 1.234 1.506 - 1.439 120.98 116.36 120.54 - 112.13 - 123.05 +* +* 59 GLU 59 1.310 1.230 1.523 1.548 1.449 121.59 116.63 120.72 109.51 111.22 111.90 122.64 * * 60 LYS 60 1.308 1.229 1.523 1.553 1.440 121.25 115.34 121.75 111.85 111.92 110.31 122.87 +* * +* 61 VAL 61 1.294 1.223 1.511 1.563 1.424 122.63 117.69 119.81 109.30 106.31 111.02 122.43 +** +* +* +** 62 PHE 62 1.283 1.244 1.488 1.551 1.425 120.66 115.88 121.08 112.76 109.10 112.95 122.98 *** +* * +* * * *** 63 LEU 63 1.287 1.214 1.518 1.517 1.417 120.60 115.49 120.61 111.64 105.84 109.72 123.89 +** ** +* +** 64 THR 64 1.301 1.244 1.569 1.547 1.449 124.64 116.32 120.85 110.81 111.36 105.76 122.83 ** ** +* *** *** 65 VAL 65 1.340 1.235 1.526 1.561 1.448 123.72 115.63 121.43 110.80 109.30 111.15 122.92 * * 66 GLY 66 1.286 1.226 1.481 - 1.413 120.90 114.86 121.28 - 107.81 - 123.84 *** +* ** +* *** 67 TRP 67 1.347 1.239 1.506 1.547 1.456 122.60 114.99 121.24 110.13 108.96 110.90 123.73 * * 68 GLU 68 1.327 1.180 1.518 1.530 1.434 121.45 116.79 120.15 108.99 108.33 112.00 122.95 +** * * +** 69 ASN 69 1.332 1.209 1.517 1.542 1.480 122.73 115.67 120.91 108.98 110.82 110.95 123.41 * * * 70 PHE 70 1.306 1.243 1.518 1.544 1.443 123.22 115.24 121.23 109.93 109.51 109.82 123.51 +* +* Residue-by-residue listing for refined_8 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 ----------------------------------------------------------------------------------------------------------------------------------- 71 VAL 71 1.331 1.199 1.519 1.581 1.452 122.03 114.50 121.71 110.44 109.64 111.68 123.78 +* +* +* 72 LYS 72 1.287 1.242 1.533 1.514 1.434 125.08 117.04 120.57 112.22 110.48 105.78 122.38 *** * +* * +** *** 73 ASP 73 1.343 1.225 1.507 1.531 1.476 119.80 117.88 120.13 110.16 113.60 113.00 121.97 * * * 74 ASN 74 1.294 1.211 1.510 1.543 1.455 118.70 114.86 120.99 110.53 109.57 111.10 123.87 +** * +* +** 75 ASN 75 1.319 1.232 1.538 1.531 1.484 124.54 115.97 121.60 111.32 111.85 113.35 122.44 * +* +* +* 76 LEU 76 1.314 1.230 1.512 1.529 1.453 121.80 115.77 120.75 109.09 111.19 110.22 123.48 * * 77 GLU 77 1.319 1.243 1.525 1.529 1.449 122.80 115.71 120.34 111.43 111.02 112.97 123.93 * * 78 ASP 78 1.328 1.236 1.515 1.536 1.477 124.33 116.33 120.59 109.45 110.34 109.50 123.07 * * * 79 GLY 79 1.304 1.231 1.497 - 1.441 121.30 115.24 121.56 - 109.79 - 123.20 +* * +* 80 LYS 80 1.312 1.241 1.516 1.552 1.439 121.86 116.34 120.72 110.64 109.14 112.42 122.94 * * * * * 81 TYR 81 1.304 1.231 1.478 1.533 1.434 121.71 116.90 119.93 109.53 108.03 111.38 123.17 +* ** * * ** 82 LEU 82 1.283 1.225 1.499 1.559 1.416 120.24 115.59 120.94 113.31 111.26 111.04 123.42 *** * * ** +* *** 83 GLN 83 1.286 1.236 1.478 1.530 1.416 122.22 115.41 120.66 109.48 107.87 112.77 123.92 *** ** ** * * *** 84 PHE 84 1.281 1.243 1.508 1.535 1.410 121.60 115.58 120.99 112.32 105.68 108.31 123.35 *** +** * +* * *** 85 ILE 85 1.294 1.231 1.501 1.556 1.427 121.91 115.88 120.60 108.34 109.29 111.15 123.52 +** * +* +** 86 TYR 86 1.286 1.234 1.515 1.538 1.436 121.87 115.82 120.50 110.30 109.49 109.69 123.67 *** * *** 87 ASP 87 1.323 1.235 1.520 1.545 1.461 122.56 115.92 120.72 111.13 110.99 110.39 123.29 88 ARG 88 1.319 1.238 1.515 1.541 1.447 123.17 115.03 121.05 109.72 107.49 111.27 123.92 * * 89 ASP 89 1.332 1.233 1.529 1.547 1.449 123.08 118.00 119.93 111.46 108.42 110.15 122.01 90 ARG 90 1.323 1.237 1.543 1.547 1.475 120.87 116.11 121.43 108.41 110.68 111.00 122.44 91 THR 91 1.298 1.242 1.522 1.539 1.434 121.75 116.09 120.84 110.16 110.58 110.24 123.06 ** * ** 92 PHE 92 1.305 1.227 1.518 1.531 1.431 122.03 117.34 120.21 108.59 108.09 110.26 122.45 +* * * +* 93 TYR 93 1.294 1.226 1.505 1.539 1.451 121.11 118.06 119.64 108.10 107.01 111.82 122.28 +** * * +** 94 VAL 94 1.297 1.234 1.521 1.553 1.444 119.61 116.01 120.82 110.25 109.57 112.56 123.16 ** * ** 95 ILE 95 1.314 1.219 1.528 1.564 1.454 122.13 116.59 120.60 109.63 109.28 111.27 122.81 * * 96 ILE 96 1.304 1.241 1.528 1.593 1.460 122.61 116.42 120.72 108.52 109.96 112.57 122.84 +* +* +* 97 TYR 97 1.312 1.235 1.510 1.536 1.443 121.57 116.25 120.30 108.45 108.48 111.72 123.44 * * 98 GLY 98 1.313 1.241 1.511 - 1.436 120.52 115.67 120.50 - 112.43 - 123.82 * * 99 HIS 99 1.337 1.236 1.548 1.550 1.478 124.28 115.25 122.00 111.46 109.97 109.86 122.68 * * * * Residue-by-residue listing for refined_8 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 ----------------------------------------------------------------------------------------------------------------------------------- 100 ASN 100 1.313 1.237 1.532 1.551 1.456 122.80 115.11 121.90 111.65 112.48 111.92 122.90 * * * 101 MET 101 1.310 1.240 1.510 1.565 1.440 123.47 115.87 120.72 113.02 110.89 112.81 123.36 * +* +* * +* 102 CYS 102 1.306 - 1.524 1.541 1.432 122.49 - - 111.49 108.70 110.80 - +* * +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *** +** ** ** *** ** * +* +* *** * *** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_8 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 1.281 1.347 1.310 .015 *** * * C-N (Pro) 1.341 .016 5 1.335 1.354 1.345 .007 C-O C-O 1.231 .020 101 1.180 1.248 1.232 .010 +** CA-C CH1E-C (except Gly) 1.525 .021 95 1.478 1.569 1.521 .015 ** ** CH2G*-C (Gly) 1.516 .018 7 1.481 1.524 1.504 .012 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.526 1.531 1.528 .002 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.528 1.593 1.560 .015 +* CH1E-CH2E (the rest) 1.530 .020 75 1.512 1.571 1.540 .011 ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.395 1.484 1.447 .017 *** * NH1-CH2G* (Gly) 1.451 .016 7 1.413 1.456 1.438 .012 ** N-CH1E (Pro) 1.466 .015 5 1.440 1.467 1.455 .012 +* ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_8 Page 11 ---------------------------------------- +-----------------+ | BOND ANGLES | +-----------------+ ------------------------------------------------------------------------------------------------------------- (Small molecule data) Number of Min Max Mean Standard Angle X-PLOR labelling Mean St. dev values value value value deviation ------------------------------------------------------------------------------------------------------------- CA-C-N CH1E-C-NH1 (except Gly,Pro)116.2 2.0 89 113.82 119.08 116.25 .98 * * CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.86 117.02 115.77 .70 CH1E-C-N (Pro) 116.9 1.5 5 115.61 117.22 116.59 .56 O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 121.40 124.58 123.01 .63 * O-C-N (Pro) 122.0 1.4 5 122.31 123.23 122.71 .35 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.50 125.44 122.12 1.40 +* ** C-NH1-CH2G* (Gly) 120.6 1.7 7 119.45 121.30 120.74 .58 C-N-CH1E (Pro) 122.6 5.0 5 121.69 122.88 122.41 .44 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 119.21 122.00 120.75 .58 CH2G*-C-O (Gly) 120.8 2.1 7 120.15 121.56 120.72 .47 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.03 111.24 110.64 .61 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.34 111.39 109.97 .83 * CH2E-CH1E-C (the rest) 110.1 1.9 75 107.83 113.49 110.55 1.34 * +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 105.68 113.60 109.76 1.72 +* NH1-CH2G*-C (Gly) 112.5 2.9 7 107.81 113.90 111.44 1.87 +* N-CH1E-C (Pro) 111.8 2.5 5 108.36 112.50 110.62 1.69 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.85 110.28 110.06 .22 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 105.76 113.19 111.10 1.64 *** N-CH1E-CH2E (Pro) 103.0 1.1 5 103.50 104.46 104.00 .31 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 105.78 113.44 110.54 1.69 +** +* ------------------------------------------------------------------------------------------------------------- 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_8 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 3.6 6.0 3.0 -.8 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 1.7 3.1 1.6 -.9 Inside e. H-bond energy st dev 59 .9 .8 .2 .3 Inside f. Overall G-factor 102 .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 17 7.8 18.1 6.5 -1.6 BETTER b. Chi-1 trans st dev 41 8.0 19.0 5.3 -2.1 BETTER c. Chi-1 gauche plus st dev 30 7.2 17.5 4.9 -2.1 BETTER d. Chi-1 pooled st dev 88 9.1 18.2 4.8 -1.9 BETTER e. Chi-2 trans st dev 20 5.0 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 10.6 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .88 3 Residue-by-residue listing for refined_8 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.43 Chi1-chi2 distribution -.36 Chi1 only -.07 Chi3 & chi4 .59 Omega -.01 ------ -.15 ===== Main-chain covalent forces:- Main-chain bond lengths -.05 Main-chain bond angles .39 ------ .21 ===== OVERALL AVERAGE -.02 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.