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 MET 1 - - - -65.1 - - - - - - - 176.3 - 33.4 - 2 ALA 2 B - - - - - - - - - - 184.8 - 34.0 - 3 ASP 3 b - 199.4 - - - - - - - - 181.8 -1.1 34.5 - * * 4 THR 4 A - - -57.1 - - - - - - - 180.6 - 34.3 - 5 GLY 5 - - - - - - - - - - - 177.5 - - - 6 GLU 6 B 60.5 - - 177.4 - - - - - - 178.6 -.5 33.7 - +* +* 7 VAL 7 E B - - -66.2 - - - - - - - 179.8 -2.6 33.9 - 8 GLN 8 E B 52.3 - - - - - - - - - 179.4 - 29.8 - * * 9 PHE 9 E B 60.2 - - - - - - - - - 181.5 -2.5 32.6 - 10 MET 10 E B 58.6 - - 169.6 - - - - - - 176.2 - 35.4 - 11 LYS 11 E B - - -78.1 - - - - - - - 172.4 -2.6 33.6 - * * 12 PRO 12 - - - - - -70.4 - - - - - 183.8 - 38.5 - * * 13 PHE 13 B 45.7 - - - - - - - - - 171.0 - 34.7 - * +* +* 14 ILE 14 h B - - -61.3 - - - - - - - 185.6 -.6 32.8 - +* +* 15 SER 15 H A - 184.6 - - - -62.5 -26.9 - - - 178.3 - 32.1 - * * 16 GLU 16 H A - 183.9 - 181.2 - -62.2 -28.8 - - - 177.4 - 34.2 - 17 LYS 17 H A - - -102.5 - - -97.7 -41.5 - - - 183.9 -1.8 34.8 - ** +** +** 18 SER 18 H A - - -55.5 - - -69.9 -3.4 - - - 175.4 -3.3 33.4 - *** +* *** 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 ----------------------------------------------------------------------------------------------------------------------------------- 19 SER 19 h A - - -64.4 - - - - - - - 181.2 -1.1 32.0 - * * 20 LYS 20 T a - - -70.6 - - - - - - - 186.2 -1.6 35.5 - * * 21 SER 21 t B 53.1 - - - - - - - - - 174.8 -2.2 35.4 - 22 LEU 22 E B - 193.2 - 179.0 - - - - - - 181.9 -2.3 35.2 - 23 GLU 23 E B 59.8 - - 170.0 - - - - - - 176.1 - 33.4 - 24 ILE 24 e B - - -66.1 - - - - - - - 179.6 -.9 32.6 - * * 25 PRO 25 h - - - - - -61.8 - - - - - 181.9 - 39.1 - * * 26 LEU 26 H A - - -69.4 - - -65.3 -28.5 - - - 177.4 - 31.9 - 27 GLY 27 H - - - - - - -73.7 -36.2 - - - 179.4 - - - 28 PHE 28 H A - 195.4 - - - -78.1 -19.5 - - - 173.7 - 33.7 - * +* * +* 29 ASN 29 H A - 170.3 - - - -58.4 -38.8 - - - 181.9 -1.3 34.0 - 30 GLU 30 h A - 187.6 - - - - - - - - 180.0 -.8 34.0 - +* +* 31 TYR 31 T A - 180.0 - - - - - - - - 178.8 -.7 35.3 - +* +* 32 PHE 32 t B - - -68.4 - - - - - - - 179.9 -1.1 33.4 - * * 33 PRO 33 - - - - - -66.8 - - - - - 180.9 - 38.5 - * * 34 ALA 34 S A - - - - - - - - - - 176.2 - 32.1 - 35 PRO 35 S - - - - - -56.3 - - - - - 181.9 - 38.5 - * * 36 PHE 36 B 56.2 - - - - - - - - - 173.5 - 32.7 - * * 37 PRO 37 - - - - - -75.0 - - - - - 179.6 - 38.8 - * * 38 ILE 38 e A - - -59.1 - - - - - - - 181.1 - 34.6 - 39 THR 39 E B - - -47.5 - - - - - - - 178.2 - 36.0 - * * 40 VAL 40 E B - - -64.2 - - - - - - - 186.1 -3.0 32.6 - * * * 41 ASP 41 E B - 188.9 - - - - - - - - 183.9 -2.2 33.9 - 42 LEU 42 E B - - -57.1 181.4 - - - - - - 175.4 -2.7 35.6 - 43 LEU 43 E B - - -68.0 - - - - - - - 180.3 -2.3 33.4 - 44 ASP 44 E B - 177.5 - - - - - - - - 178.4 -1.4 35.5 - 45 TYR 45 e A 54.4 - - - - - - - - - 177.1 -.5 33.2 - ** ** 46 SER 46 S b - 185.0 - - - - - - - - 181.5 - 34.7 - 47 GLY 47 S - - - - - - - - - - - 180.4 - - - 48 ARG 48 e B - - -67.2 - - - - - - - 177.5 - 34.0 - 49 SER 49 E B 56.1 - - - - - - - - - 180.2 - 34.8 - 50 TRP 50 E B - - -50.7 - - - - - - - 174.4 -1.6 37.8 - * * * 51 THR 51 E B - - -53.2 - - - - - - - 188.0 - 34.5 - * * 52 VAL 52 E B - - -60.4 - - - - - - - 184.7 -1.6 32.7 - 53 ARG 53 E B - 189.4 - 169.5 - - - - - - 186.2 -3.2 34.4 - * +* +* 54 MET 54 E B - 177.7 - - - - - - - - 180.5 -.7 35.1 - +* +* 55 LYS 55 E B - - -60.5 177.1 - - - - - - 168.0 -2.7 37.6 - ** * ** 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 ----------------------------------------------------------------------------------------------------------------------------------- 56 LYS 56 E B 48.4 - - - - - - - - - 184.9 - 31.2 - * * 57 ARG 57 E B - 195.1 - - - - - - - - 180.9 -2.3 34.6 - 58 GLY 58 T - - - - - - - - - - - 180.9 -.6 - - +* +* 59 GLU 59 T A 71.9 - - - - - - - - - 188.7 -.8 34.6 - * +* +* 60 LYS 60 E B - 187.1 - 187.0 - - - - - - 170.1 -.9 36.8 - +* +* +* 61 VAL 61 E B - 171.4 - - - - - - - - 182.9 - 35.1 - 62 PHE 62 E B - 190.2 - - - - - - - - 179.8 -3.4 36.0 - +* +* 63 LEU 63 E B - 188.7 - 171.4 - - - - - - 184.3 -1.9 35.1 - 64 THR 64 e a - 176.5 - - - - - - - - 185.9 -2.3 27.9 - * +* +* 65 VAL 65 T B - - -61.3 - - - - - - - 182.1 - 30.7 - 66 GLY 66 h - - - - - - - - - - - 177.4 - - - 67 TRP 67 H A - 174.2 - - - -67.5 -26.5 - - - 178.7 -1.3 34.9 - * * 68 GLU 68 H A 56.5 - - 176.1 - -67.1 -26.4 - - - 175.4 - 29.3 - * * * 69 ASN 69 H A - - -59.5 - - -70.4 -30.7 - - - 179.9 -.8 33.9 - +* +* 70 PHE 70 H A - 176.6 - - - -74.3 -52.0 - - - 182.7 -.9 34.3 - * +* +* 71 VAL 71 H A 65.7 - - - - -63.3 -45.5 - - - 180.6 -3.2 32.9 - +* +* 72 LYS 72 H A - - -61.8 - - -69.0 -27.5 - - - 180.7 -2.3 31.9 - * * 73 ASP 73 H A - 185.5 - - - -75.9 -40.9 - - - 184.8 -.9 34.1 - * * 74 ASN 74 H A - - -64.3 - - -106.2 11.7 - - - 185.4 -2.3 34.3 - *** *4.5* *4.5* 75 ASN 75 h XX - 184.4 - - - - - - - - 168.9 -.8 32.2 - **** +* +* **** 76 LEU 76 l - 219.6 - - - - - - - - 178.2 -2.3 29.8 - ** * ** 77 GLU 77 t B 44.1 - - - - - - - - - 181.6 - 32.2 - * * 78 ASP 78 T B 55.6 - - - - - - - - - 186.6 - 31.9 - * * 79 GLY 79 T - - - - - - - - - - - 173.1 - - - * * 80 LYS 80 t B - - -61.2 - - - - - - - 183.7 -2.6 35.4 - 81 TYR 81 E B - 179.7 - - - - - - - - 183.4 -.7 32.9 - +* +* 82 LEU 82 E B - - -65.4 - - - - - - - 176.6 -1.2 34.0 - * * 83 GLN 83 E B - 190.3 - - - - - - - - 184.1 -1.0 34.9 - * * 84 PHE 84 E B - - -62.5 - - - - - - - 177.6 -2.8 34.9 - * * 85 ILE 85 E B - - -54.1 178.1 - - - - - - 182.8 -3.4 34.0 - +* +* 86 TYR 86 E B - 175.4 - - - - - - - - 177.4 -3.1 36.2 - * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 87 ASP 87 e a - 185.0 - - - - - - - - 175.5 -1.2 32.6 - * * 88 ARG 88 S a - - -60.6 - - - - - - - 181.3 - 34.3 - 89 ASP 89 S b 65.9 - - - - - - - - - 184.2 - 35.1 - 90 ARG 90 e A - - -74.6 - - - - - - - 176.1 - 34.1 - 91 THR 91 E B - - -56.6 - - - - - - - 180.8 - 34.2 - 92 PHE 92 E B - - -61.4 - - - - - - - 175.8 -2.7 35.8 - 93 TYR 93 E B - - -57.0 - - - - - - - 185.2 -2.8 34.8 - 94 VAL 94 E B 59.3 - - - - - - - - - 176.0 -3.7 32.8 - ** ** 95 ILE 95 E B - - -59.9 - - - - - - - 176.0 -2.4 34.4 - 96 ILE 96 E B - - -62.9 - - - - - - - 179.7 -.5 33.9 - ** ** 97 TYR 97 E B - - -65.0 - - - - - - - 185.1 -2.2 31.9 - 98 GLY 98 S - - - - - - - - - - - 170.6 -.6 - - +* +* +* 99 HIS 99 ~a 59.9 - - - - - - - - - 185.6 - 29.8 - ** * ** 100 ASN 100 ~l - 178.0 - - - - - - - - 185.2 - 31.3 - ** ** 101 MET 101 A - 186.3 - - - - - - - - 180.0 - 34.3 - 102 CYS 102 - - 183.9 - - - - - - - - - - 34.4 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * ** ** *** *4.5* ** ** +* *4.5* ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 57.1 185.2 -63.2 176.5 -66.1 -72.6 -28.8 - - - 179.9 -1.8 34.0 Standard deviations: 6.8 9.6 9.0 5.5 7.3 12.7 15.7 - - - 4.3 .9 2.0 Numbers of values: 19 31 38 12 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_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 MET 1 - 1.244 1.515 1.538 1.466 - 116.08 120.96 109.71 111.20 112.05 122.93 2 ALA 2 1.314 1.245 1.508 1.523 1.436 122.06 115.82 121.14 110.97 108.09 110.89 122.98 * * * * 3 ASP 3 1.300 1.240 1.539 1.540 1.438 121.16 118.00 119.58 112.29 108.28 108.85 122.42 ** * * * ** 4 THR 4 1.316 1.240 1.544 1.555 1.456 122.20 116.11 121.23 110.13 110.67 110.57 122.64 5 GLY 5 1.312 1.225 1.506 - 1.444 120.48 117.11 120.01 - 111.57 - 122.88 * * 6 GLU 6 1.308 1.240 1.521 1.544 1.450 121.55 116.20 120.70 110.31 109.84 111.63 123.09 +* +* 7 VAL 7 1.309 1.215 1.516 1.571 1.457 123.11 117.94 120.34 109.51 108.60 112.73 121.69 * * * 8 GLN 8 1.295 1.246 1.511 1.546 1.425 120.00 116.66 120.22 115.02 112.65 111.17 123.11 ** +* +** +** 9 PHE 9 1.316 1.232 1.522 1.551 1.445 121.92 116.20 120.79 111.29 110.92 111.81 123.01 * * 10 MET 10 1.310 1.240 1.507 1.540 1.453 121.65 116.04 120.77 107.95 110.41 111.37 123.19 * * * 11 LYS 11 1.309 1.233 1.512 1.540 1.437 121.87 117.13 120.49 109.67 111.68 111.78 122.37 * * * 12 PRO 12 1.342 1.241 1.530 1.539 1.454 122.43 115.82 121.04 110.47 110.01 104.06 123.14 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 ----------------------------------------------------------------------------------------------------------------------------------- 13 PHE 13 1.295 1.237 1.532 1.536 1.443 122.90 117.31 120.85 110.51 113.92 108.54 121.80 ** * ** 14 ILE 14 1.335 1.225 1.521 1.585 1.441 120.18 117.35 119.74 109.61 107.24 114.94 122.89 +* * ** ** 15 SER 15 1.318 1.219 1.519 1.533 1.463 121.82 116.56 120.65 112.05 111.95 111.08 122.72 * * 16 GLU 16 1.310 1.222 1.532 1.516 1.445 121.75 116.61 121.08 110.53 109.95 110.30 122.29 * * 17 LYS 17 1.324 1.236 1.492 1.532 1.455 120.39 114.82 121.08 108.25 109.40 112.07 124.00 +* +* 18 SER 18 1.315 1.199 1.533 1.532 1.430 123.35 118.44 119.62 111.42 113.01 109.74 121.94 * +* * * +* 19 SER 19 1.323 1.227 1.537 1.532 1.455 119.50 117.43 120.18 111.17 112.17 112.00 122.39 * * 20 LYS 20 1.333 1.231 1.515 1.532 1.473 120.70 117.95 119.78 107.31 113.25 110.72 122.27 * * 21 SER 21 1.304 1.229 1.531 1.529 1.443 119.56 115.55 121.29 110.26 113.47 107.96 123.16 +* * * +* 22 LEU 22 1.317 1.242 1.520 1.561 1.439 122.63 116.79 120.11 110.91 104.80 110.42 123.08 +* ** ** 23 GLU 23 1.306 1.238 1.543 1.546 1.443 121.33 116.93 120.95 111.10 111.66 110.61 122.08 +* +* 24 ILE 24 1.316 1.231 1.534 1.582 1.450 121.41 117.61 120.18 109.69 109.37 114.25 122.20 +* +* +* 25 PRO 25 1.350 1.240 1.540 1.531 1.474 122.91 116.18 121.02 109.51 112.55 103.51 122.77 26 LEU 26 1.323 1.239 1.530 1.553 1.470 122.60 116.95 120.43 110.70 112.41 112.63 122.62 * * * 27 GLY 27 1.319 1.237 1.518 - 1.452 120.34 115.60 121.29 - 111.05 - 123.08 28 PHE 28 1.321 1.208 1.542 1.540 1.455 122.80 116.61 121.30 111.74 108.96 110.28 122.08 * * 29 ASN 29 1.324 1.231 1.530 1.546 1.470 121.86 116.08 120.79 110.03 110.46 111.13 123.06 30 GLU 30 1.333 1.228 1.536 1.538 1.468 122.61 115.19 121.79 110.98 110.53 110.01 123.02 31 TYR 31 1.304 1.230 1.534 1.536 1.452 123.10 115.93 121.39 111.30 109.73 108.13 122.65 +* * +* 32 PHE 32 1.315 1.242 1.523 1.534 1.446 121.66 117.86 119.94 110.63 110.51 111.38 122.18 33 PRO 33 1.351 1.253 1.539 1.541 1.470 122.84 115.07 121.31 110.01 113.10 103.95 123.61 * * * * 34 ALA 34 1.324 1.242 1.552 1.516 1.459 123.81 120.00 118.99 111.43 113.82 110.70 120.99 * * +* * * +* 35 PRO 35 1.383 1.252 1.535 1.543 1.473 121.88 116.65 121.05 110.24 111.49 103.95 122.29 +** * +** 36 PHE 36 1.304 1.227 1.529 1.540 1.404 121.41 117.53 120.87 112.13 112.21 110.51 121.54 +* +** * +** 37 PRO 37 1.333 1.232 1.521 1.543 1.447 121.98 116.27 120.38 110.11 109.66 104.25 123.32 * * * 38 ILE 38 1.304 1.236 1.533 1.572 1.447 122.23 116.57 121.67 110.09 109.54 110.83 121.76 +* * +* 39 THR 39 1.310 1.240 1.538 1.545 1.432 120.77 115.76 121.04 109.28 109.78 109.27 123.20 * * * * 40 VAL 40 1.304 1.240 1.517 1.571 1.452 123.86 117.68 120.06 110.70 108.06 113.60 122.26 +* * * * * +* 41 ASP 41 1.297 1.236 1.524 1.537 1.449 119.86 116.58 120.46 112.38 110.40 108.92 122.93 ** * * ** 42 LEU 42 1.332 1.248 1.519 1.541 1.465 121.95 115.85 120.59 107.61 111.36 110.95 123.55 * * 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 ----------------------------------------------------------------------------------------------------------------------------------- 43 LEU 43 1.324 1.209 1.522 1.554 1.459 122.99 115.81 120.66 109.36 110.05 112.93 123.53 * * * * 44 ASP 44 1.290 1.238 1.531 1.555 1.466 124.79 117.24 119.88 110.42 108.65 109.19 122.86 +** * +* +** 45 TYR 45 1.323 1.231 1.531 1.544 1.461 122.66 116.40 120.89 110.95 111.74 110.92 122.70 46 SER 46 1.313 1.233 1.548 1.549 1.431 122.28 117.48 120.59 111.72 108.42 109.26 121.93 * * * * 47 GLY 47 1.313 1.236 1.521 - 1.454 120.92 116.69 120.74 - 112.87 - 122.56 * * 48 ARG 48 1.311 1.237 1.513 1.522 1.449 121.64 115.96 120.84 108.98 111.44 111.77 123.20 * * 49 SER 49 1.310 1.236 1.539 1.537 1.432 121.71 116.46 120.48 111.70 109.64 108.55 123.04 * * * * 50 TRP 50 1.323 1.238 1.511 1.521 1.438 123.70 117.06 120.43 107.01 109.39 108.79 122.51 * * +* * +* 51 THR 51 1.291 1.241 1.532 1.537 1.423 120.42 116.62 120.89 111.42 106.61 110.22 122.48 +** +* * +* +** 52 VAL 52 1.309 1.235 1.520 1.553 1.447 121.03 115.85 121.24 110.94 112.00 111.64 122.91 * * 53 ARG 53 1.301 1.244 1.532 1.529 1.434 121.82 115.14 121.45 113.18 109.59 107.58 123.41 ** * +* +* ** 54 MET 54 1.311 1.214 1.500 1.557 1.452 123.46 116.74 119.86 111.58 108.95 108.83 123.40 * * * * 55 LYS 55 1.319 1.234 1.513 1.524 1.449 121.80 116.72 120.49 105.64 110.20 110.15 122.80 ** ** 56 LYS 56 1.309 1.230 1.499 1.545 1.427 120.82 115.45 121.38 111.42 107.64 115.09 123.14 * * +* * +** +** 57 ARG 57 1.275 1.240 1.509 1.552 1.428 121.32 115.50 120.91 112.42 107.69 109.11 123.53 +*** * +* * * +*** 58 GLY 58 1.301 1.236 1.507 - 1.426 121.07 116.52 120.71 - 111.79 - 122.77 +* +* +* 59 GLU 59 1.308 1.230 1.523 1.553 1.450 121.68 116.33 121.10 109.86 110.23 110.69 122.57 * * * 60 LYS 60 1.312 1.233 1.522 1.529 1.433 120.57 115.52 120.99 109.02 111.93 107.85 123.46 * * +* +* 61 VAL 61 1.317 1.225 1.505 1.560 1.435 122.69 117.49 120.09 109.62 106.00 111.62 122.39 * +* +* 62 PHE 62 1.287 1.244 1.508 1.537 1.417 119.69 115.73 121.13 111.63 108.65 107.45 123.14 *** ** * +* *** 63 LEU 63 1.292 1.228 1.503 1.546 1.429 122.13 117.25 119.80 112.65 106.18 108.45 122.93 +** * +* * +* * +** 64 THR 64 1.305 1.224 1.554 1.574 1.433 119.47 118.34 119.63 114.49 115.16 112.81 121.98 +* * * * * * ** * ** 65 VAL 65 1.325 1.237 1.509 1.552 1.460 121.59 114.82 121.67 111.30 113.13 113.41 123.47 * * * 66 GLY 66 1.309 1.229 1.480 - 1.428 121.11 114.64 121.54 - 110.09 - 123.81 * +* * +* 67 TRP 67 1.312 1.224 1.492 1.533 1.420 123.28 115.97 121.13 110.35 108.24 110.50 122.87 * +* +* * +* 68 GLU 68 1.314 1.216 1.532 1.520 1.431 118.93 116.46 120.91 112.96 111.24 114.17 122.58 * * +* +* ** ** 69 ASN 69 1.329 1.211 1.503 1.544 1.459 121.43 115.00 121.44 109.92 108.52 112.12 123.52 * * 70 PHE 70 1.308 1.248 1.526 1.537 1.443 123.41 115.52 120.91 110.85 110.61 109.81 123.57 +* +* 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 ----------------------------------------------------------------------------------------------------------------------------------- 71 VAL 71 1.336 1.212 1.511 1.574 1.458 122.39 116.14 121.14 110.63 110.30 112.53 122.67 * * 72 LYS 72 1.304 1.235 1.510 1.537 1.439 120.82 117.34 120.11 111.31 111.49 112.50 122.55 +* * +* 73 ASP 73 1.328 1.229 1.532 1.527 1.473 119.32 117.11 120.71 109.32 112.35 110.83 122.13 * * 74 ASN 74 1.319 1.245 1.512 1.540 1.479 121.07 116.51 119.84 108.89 112.76 111.05 123.65 * * 75 ASN 75 1.340 1.232 1.520 1.538 1.502 124.63 113.80 121.36 111.41 108.99 112.59 124.84 ** +* * * * ** 76 LEU 76 1.310 1.231 1.534 1.495 1.439 126.13 115.11 122.02 115.20 115.51 109.06 122.78 * +* * ** +** +* +** 77 GLU 77 1.275 1.247 1.518 1.546 1.432 121.89 117.93 119.36 113.29 109.72 110.91 122.65 +*** * +* +*** 78 ASP 78 1.343 1.231 1.515 1.559 1.442 119.59 114.80 121.62 112.42 108.82 112.68 123.57 * * * * * 79 GLY 79 1.293 1.229 1.512 - 1.429 122.40 115.82 121.06 - 108.98 - 123.11 +** * * * +** 80 LYS 80 1.336 1.211 1.515 1.545 1.463 121.88 117.98 119.44 108.42 107.12 111.66 122.58 * * * 81 TYR 81 1.310 1.241 1.519 1.546 1.461 120.76 116.06 120.32 112.94 110.24 109.89 123.61 * * * 82 LEU 82 1.328 1.244 1.516 1.552 1.450 122.26 115.04 121.28 108.72 111.98 112.13 123.68 * * 83 GLN 83 1.304 1.243 1.526 1.555 1.440 123.65 116.82 120.17 112.77 105.24 108.80 122.95 +* * * * ** ** 84 PHE 84 1.309 1.237 1.506 1.536 1.448 121.89 116.19 120.70 108.79 110.64 111.17 123.11 * * 85 ILE 85 1.301 1.241 1.514 1.557 1.429 121.19 115.26 121.09 109.56 107.88 112.80 123.64 ** +* * ** 86 TYR 86 1.284 1.240 1.507 1.539 1.423 123.83 116.38 120.72 110.82 108.80 107.97 122.87 *** +* * * *** 87 ASP 87 1.309 1.221 1.526 1.545 1.436 119.82 116.99 120.10 112.35 108.24 111.70 122.79 * * * * * * 88 ARG 88 1.319 1.224 1.511 1.552 1.467 123.12 115.67 121.26 108.42 108.98 112.85 123.07 * * * 89 ASP 89 1.316 1.231 1.524 1.539 1.429 122.72 115.87 121.07 110.80 109.49 109.18 123.05 +* +* 90 ARG 90 1.299 1.234 1.531 1.546 1.458 122.89 116.40 121.08 110.07 111.21 110.73 122.52 ** ** 91 THR 91 1.306 1.242 1.538 1.534 1.440 121.24 115.79 121.01 110.57 110.12 110.40 123.19 +* +* 92 PHE 92 1.318 1.237 1.516 1.543 1.449 122.84 116.39 120.85 107.68 109.41 111.19 122.77 * * 93 TYR 93 1.294 1.231 1.507 1.526 1.444 121.77 117.58 119.95 110.14 107.01 110.89 122.46 ** * ** 94 VAL 94 1.296 1.232 1.523 1.559 1.438 119.92 115.86 120.95 111.53 111.83 111.14 123.08 ** * * ** 95 ILE 95 1.319 1.237 1.523 1.588 1.441 122.08 116.48 120.47 108.03 108.14 113.85 123.03 +* * * +* 96 ILE 96 1.311 1.238 1.502 1.585 1.451 121.86 116.42 120.64 108.99 107.60 113.80 122.93 * * +* * * +* 97 TYR 97 1.300 1.235 1.493 1.515 1.432 120.57 113.51 121.67 112.24 110.54 111.88 124.81 ** +* * * * * ** 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 ----------------------------------------------------------------------------------------------------------------------------------- 98 GLY 98 1.288 1.232 1.490 - 1.418 124.38 116.61 119.38 - 106.09 - 123.98 +** * ** ** ** +** 99 HIS 99 1.328 1.222 1.506 1.564 1.474 122.86 116.37 119.90 110.93 112.60 115.29 123.71 +* +** +** 100 ASN 100 1.339 1.240 1.536 1.544 1.474 123.08 115.65 121.56 111.85 110.52 112.89 122.79 * * 101 MET 101 1.311 1.231 1.530 1.528 1.459 122.64 116.22 120.72 110.31 111.43 109.90 123.06 * * 102 CYS 102 1.313 - 1.524 1.546 1.445 122.19 - - 111.07 108.71 110.16 - * * ----------------------------------------------------------------------------------------------------------------------------------- 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 96 1.275 1.343 1.312 .014 +*** * C-N (Pro) 1.341 .016 5 1.333 1.383 1.352 .017 +** C-O C-O 1.231 .020 101 1.199 1.253 1.233 .010 +* * CA-C CH1E-C (except Gly) 1.525 .021 95 1.492 1.554 1.522 .013 +* * CH2G*-C (Gly) 1.516 .018 7 1.480 1.521 1.505 .014 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.516 1.523 1.520 .004 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.534 1.588 1.564 .016 +* CH1E-CH2E (the rest) 1.530 .020 75 1.495 1.564 1.539 .011 +* +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.404 1.502 1.447 .016 +** ** NH1-CH2G* (Gly) 1.451 .016 7 1.418 1.454 1.436 .013 ** N-CH1E (Pro) 1.466 .015 5 1.447 1.474 1.464 .011 * ------------------------------------------------------------------------------------------------------------- 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 89 113.51 120.00 116.43 1.03 * +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.64 117.11 116.14 .78 CH1E-C-N (Pro) 116.9 1.5 5 115.07 116.65 116.00 .53 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.99 124.84 122.88 .62 * * O-C-N (Pro) 122.0 1.4 5 122.29 123.61 123.03 .46 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.93 126.13 121.86 1.33 +* ** C-NH1-CH2G* (Gly) 120.6 1.7 7 120.34 124.38 121.53 1.32 ** C-N-CH1E (Pro) 122.6 5.0 5 121.88 122.91 122.41 .42 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.99 122.02 120.70 .61 * CH2G*-C-O (Gly) 120.8 2.1 7 119.38 121.54 120.68 .70 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.97 111.43 111.20 .23 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.03 114.49 110.34 1.34 ** CH2E-CH1E-C (the rest) 110.1 1.9 75 105.64 115.20 110.66 1.72 ** +** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.80 115.51 110.11 2.09 ** +* NH1-CH2G*-C (Gly) 112.5 2.9 7 106.09 112.87 110.35 2.09 ** N-CH1E-C (Pro) 111.8 2.5 5 109.66 113.10 111.36 1.36 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 110.70 110.89 110.80 .09 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 109.27 114.94 112.24 1.56 * ** N-CH1E-CH2E (Pro) 103.0 1.1 5 103.51 104.25 103.94 .24 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.45 115.29 110.67 1.68 +* +** ------------------------------------------------------------------------------------------------------------- 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] 77 87.5% Residues in additional allowed regions [a,b,l,p] 8 9.1% Residues in generously allowed regions [~a,~b,~l,~p] 2 2.3% Residues in disallowed regions [XX] 1 1.1% ---- ------ Number of non-glycine and non-proline residues 88 100.0% Number of end-residues (excl. Gly and Pro) 2 Number of glycine residues 7 Number of proline residues 5 ---- Total number of residues 102 Based on the analysis of 118 structures of resolution of at least 2.0 Angstroms and R-factor no greater than 20%, a good quality model would be expected to have over 90% in the most favoured regions [E,H,L]. S T E R E O C H E M I S T R Y O F M A I N - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. %-tage residues in A, B, L 88 87.5 83.8 10.0 .4 Inside b. Omega angle st dev 101 4.3 6.0 3.0 -.6 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 2.0 3.1 1.6 -.7 Inside e. H-bond energy st dev 59 .9 .8 .2 .6 Inside f. Overall G-factor 102 -.2 -.4 .3 .8 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 19 6.8 18.1 6.5 -1.7 BETTER b. Chi-1 trans st dev 31 9.6 19.0 5.3 -1.8 BETTER c. Chi-1 gauche plus st dev 38 9.0 17.5 4.9 -1.7 BETTER d. Chi-1 pooled st dev 88 9.7 18.2 4.8 -1.7 BETTER e. Chi-2 trans st dev 12 5.5 20.4 5.0 -3.0 BETTER M O R R I S E T A L . C L A S S I F I C A T I O N Mean St.dev Classification Parameter m s 1 2 3 4 Value Class --------- ---- --- ------------------------------------ ----- ----- Phi-psi distribution - - >75.0% >65.0% >55.0% <55.0% 87.5 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 9.6 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .96 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 -.52 Chi1-chi2 distribution -.75 Chi1 only -.14 Chi3 & chi4 .25 Omega -.21 ------ -.36 ===== Main-chain covalent forces:- Main-chain bond lengths .02 Main-chain bond angles .34 ------ .21 ===== OVERALL AVERAGE -.15 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.