Residue-by-residue listing for refined_9 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 - - 178.9 - 175.6 - - - - - - 178.3 - 33.2 - 2 ALA 2 B - - - - - - - - - - 182.2 - 33.1 - 3 ASP 3 B - 179.6 - - - - - - - - 181.9 -.5 35.0 - ** ** 4 THR 4 A - - -51.4 - - - - - - - 178.4 - 33.8 - * * 5 GLY 5 - - - - - - - - - - - 180.5 - - - 6 GLU 6 B - 185.4 - - - - - - - - 180.1 - 35.0 - 7 VAL 7 E B - - -66.2 - - - - - - - 173.4 -1.2 33.3 - * * * 8 GLN 8 E B 55.0 - - - - - - - - - 180.7 - 33.5 - 9 PHE 9 E B - 178.7 - - - - - - - - 179.4 -2.6 35.3 - 10 MET 10 E B - 182.1 - - - - - - - - 181.8 - 34.1 - 11 LYS 11 E B - 180.3 - 182.5 - - - - - - 168.4 -1.8 35.2 - +* +* 12 PRO 12 E - - - - - -71.1 - - - - - 183.0 - 39.4 - +* +* 13 PHE 13 e B 59.0 - - - - - - - - - 178.9 -.6 33.2 - +* +* 14 ILE 14 h B - 178.6 - 178.5 - - - - - - 184.1 - 33.5 - 15 SER 15 H A - 185.7 - - - -54.8 -37.1 - - - 181.2 -.6 33.8 - +* +* 16 GLU 16 H A - 182.4 - - - -60.5 -45.1 - - - 180.9 - 34.5 - 17 LYS 17 H A - 184.3 - 177.1 - -91.3 -35.2 - - - 181.6 -.6 32.1 - ** +* ** 18 SER 18 H A - - -55.5 - - -72.1 -2.5 - - - 171.5 -3.6 32.9 - *** * ** *** Residue-by-residue listing for refined_9 Page 2 ---------------------------------------- ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 19 SER 19 h A - - -66.4 - - - - - - - 183.3 -.8 34.5 - +* +* 20 LYS 20 T a 58.8 - - 177.0 - - - - - - 187.3 -1.9 34.6 - * * 21 SER 21 t B - - -53.6 - - - - - - - 176.8 -2.2 36.5 - 22 LEU 22 E B - 192.4 - - - - - - - - 185.2 -2.1 33.1 - 23 GLU 23 E B - 182.2 - - - - - - - - 180.4 -.6 35.5 - +* +* 24 ILE 24 e B - - -61.4 - - - - - - - 181.0 -.9 33.9 - * * 25 PRO 25 h - - - - - -59.3 - - - - - 181.3 - 38.3 - * * 26 LEU 26 H A - - -71.9 - - -58.7 -32.2 - - - 177.9 - 31.3 - 27 GLY 27 H - - - - - - -67.4 -26.8 - - - 178.8 - - - * * 28 PHE 28 H A - 186.7 - - - -88.4 -32.0 - - - 178.0 -1.3 34.0 - +* +* 29 ASN 29 H A - - -68.4 - - -60.8 -47.1 - - - 182.1 -2.3 36.2 - 30 GLU 30 h A - - -60.0 180.8 - - - - - - 181.1 -2.5 33.5 - 31 TYR 31 T A - 183.6 - - - - - - - - 179.1 - 34.2 - 32 PHE 32 t B 63.0 - - - - - - - - - 168.7 -.9 32.4 - +* +* +* 33 PRO 33 - - - - - -78.6 - - - - - 183.3 - 38.7 - * * * 34 ALA 34 B - - - - - - - - - - 169.2 - 34.6 - +* +* 35 PRO 35 - - - - - -63.2 - - - - - 187.2 - 38.9 - * * * 36 PHE 36 B 64.5 - - - - - - - - - 175.3 - 32.6 - 37 PRO 37 - - - - - -83.3 - - - - - 175.9 - 39.3 - +* +* +* 38 ILE 38 S A - - -64.1 - - - - - - - 179.7 - 32.2 - 39 THR 39 B 51.7 - - - - - - - - - 177.9 - 34.1 - 40 VAL 40 E B - 178.8 - - - - - - - - 180.9 -2.8 36.4 - * * 41 ASP 41 E B - 189.9 - - - - - - - - 181.3 -2.0 32.5 - 42 LEU 42 E B - - -56.0 179.1 - - - - - - 183.0 -3.1 36.7 - * * 43 LEU 43 E B - - -62.1 - - - - - - - 176.9 -2.7 32.4 - 44 ASP 44 e B - 181.9 - - - - - - - - 180.6 -2.7 36.5 - 45 TYR 45 S A - - -64.1 - - - - - - - 184.2 - 34.3 - 46 SER 46 S b - - -58.2 - - - - - - - 172.1 - 32.8 - * * 47 GLY 47 S - - - - - - - - - - - 185.3 -.6 - - +* +* 48 ARG 48 e B - - -62.2 - - - - - - - 177.2 -2.5 34.8 - 49 SER 49 E B 55.4 - - - - - - - - - 181.9 - 34.0 - 50 TRP 50 E B - - -56.3 - - - - - - - 178.7 -2.9 34.8 - * * 51 THR 51 E B - - -59.4 - - - - - - - 183.8 - 33.4 - 52 VAL 52 E B 58.3 - - - - - - - - - 173.2 -2.2 34.4 - * * 53 ARG 53 e B - - -76.8 - - - - - - - 176.6 -1.6 33.3 - 54 MET 54 E B 74.1 - - 174.6 - - - - - - 183.6 -.6 33.3 - +* +* 55 LYS 55 E B - - -64.6 177.8 - - - - - - 176.9 -2.0 33.0 - 56 LYS 56 E B - 193.7 - - - - - - - - 185.6 - 35.7 - Residue-by-residue listing for refined_9 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 ----------------------------------------------------------------------------------------------------------------------------------- 57 ARG 57 E B - 181.4 - 176.0 - - - - - - 184.5 -2.7 33.3 - 58 GLY 58 T - - - - - - - - - - - 178.8 -.6 - - +* +* 59 GLU 59 T A - - -61.4 - - - - - - - 191.7 -.6 34.5 - ** +* ** 60 LYS 60 E B 57.2 - - 180.8 - - - - - - 181.5 -1.4 33.7 - 61 VAL 61 E B - 182.1 - - - - - - - - 173.5 - 36.1 - * * 62 PHE 62 E B - - -68.9 - - - - - - - 172.2 -1.1 35.1 - * * * 63 LEU 63 E B - - -68.9 - - - - - - - 184.0 -2.5 33.0 - 64 THR 64 e b - 180.3 - - - - - - - - 181.5 -1.4 33.8 - 65 VAL 65 T B - - -65.8 - - - - - - - 189.3 - 33.1 - +* +* 66 GLY 66 h - - - - - - - - - - - 172.2 - - - * * 67 TRP 67 H A - 163.9 - - - -66.3 -31.8 - - - 182.1 -2.1 35.6 - * * 68 GLU 68 H A - 196.6 - - - -59.8 -34.6 - - - 179.1 - 35.3 - 69 ASN 69 H A - - -58.9 - - -64.0 -37.9 - - - 184.1 - 34.9 - 70 PHE 70 H A - 175.0 - - - -73.2 -48.5 - - - 180.7 -.8 34.2 - +* +* 71 VAL 71 H A - 164.7 - - - -69.9 -40.0 - - - 176.4 -2.3 27.8 - * +* +* 72 LYS 72 H A 66.3 - - 184.4 - -71.9 -34.5 - - - 184.6 -2.7 31.1 - 73 ASP 73 H A - 182.3 - - - -72.3 -37.7 - - - 177.5 -1.9 32.0 - 74 ASN 74 H A - - -65.2 - - -91.7 -19.4 - - - 188.0 -2.1 34.5 - ** +* * ** 75 ASN 75 h l - 180.6 - - - - - - - - 181.6 -1.3 30.6 - * * 76 LEU 76 t B - - -61.9 180.7 - - - - - - 184.1 -1.4 33.2 - 77 GLU 77 t B 47.0 - - 189.6 - - - - - - 183.6 - 34.4 - * * 78 ASP 78 T B 65.1 - - - - - - - - - 185.1 - 31.4 - 79 GLY 79 T - - - - - - - - - - - 178.3 - - - 80 LYS 80 e B - - -56.5 176.5 - - - - - - 180.2 -1.5 35.6 - 81 TYR 81 E B - - -58.8 - - - - - - - 180.0 - 34.2 - 82 LEU 82 E B 45.4 - - - - - - - - - 180.0 -1.0 30.7 - * * * 83 GLN 83 E B - 181.2 - 182.0 - - - - - - 178.9 -2.8 35.5 - * * 84 PHE 84 E B - - -58.6 - - - - - - - 175.5 -3.3 35.2 - +* +* 85 ILE 85 E B - - -60.1 180.3 - - - - - - 183.0 -3.0 34.1 - * * 86 TYR 86 E B - 188.6 - - - - - - - - 184.4 -2.4 35.3 - 87 ASP 87 e A - 180.2 - - - - - - - - 187.9 -.8 34.9 - * +* +* 88 ARG 88 S l - - -63.2 - - - - - - - 189.9 - 32.5 - +* +* 89 ASP 89 S b - 189.2 - - - - - - - - 180.1 - 37.3 - 90 ARG 90 e A - 184.7 - 179.5 - - - - - - 182.9 - 35.1 - 91 THR 91 E B 51.6 - - - - - - - - - 174.8 - 33.8 - 92 PHE 92 E B - - -68.6 - - - - - - - 175.3 -2.4 34.9 - 93 TYR 93 E B - - -62.0 - - - - - - - 185.8 -2.5 33.7 - * * 94 VAL 94 E B 64.4 - - - - - - - - - 175.6 -2.2 33.3 - Residue-by-residue listing for refined_9 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 ILE 95 E B - - -55.2 178.3 - - - - - - 179.9 -2.4 36.0 - 96 ILE 96 E B - - -59.9 177.9 - - - - - - 182.0 - 33.7 - 97 TYR 97 e B - - -68.7 - - - - - - - 184.0 -3.3 32.1 - +* +* 98 GLY 98 T - - - - - - - - - - - 174.2 - - - * * 99 HIS 99 t ~b - 192.0 - - - - - - - - 176.3 -.6 34.6 - ** +* ** 100 ASN 100 S b - - -63.9 - - - - - - - 175.4 - 35.7 - 101 MET 101 b - 192.5 - - - - - - - - 180.5 - 33.2 - 102 CYS 102 - - - -61.3 - - - - - - - - -1.5 34.7 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: ** * * * +* ** *** ** ** +* *** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 58.5 183.0 -62.3 179.5 -71.1 -70.2 -33.9 - - - 180.2 -1.8 34.2 Standard deviations: 7.6 7.0 5.3 3.4 10.1 11.5 11.1 - - - 4.5 .9 1.9 Numbers of values: 16 34 38 20 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_9 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 - 1.239 1.518 1.540 1.453 - 115.71 121.40 111.19 110.31 111.21 122.86 2 ALA 2 1.301 1.239 1.509 1.526 1.433 122.22 115.48 120.90 111.33 109.12 111.58 123.55 +* * +* 3 ASP 3 1.306 1.235 1.505 1.540 1.451 123.03 116.90 120.00 110.37 108.45 110.14 123.05 +* +* 4 THR 4 1.310 1.241 1.536 1.546 1.440 121.10 115.91 121.25 110.79 110.56 110.71 122.83 * * 5 GLY 5 1.313 1.231 1.502 - 1.436 120.79 116.19 120.44 - 111.99 - 123.36 * * 6 GLU 6 1.305 1.235 1.519 1.564 1.444 122.95 116.57 120.51 111.92 107.33 109.05 122.85 +* +* * +* 7 VAL 7 1.320 1.241 1.522 1.574 1.456 121.80 115.12 121.36 108.57 111.60 113.43 123.47 * * * 8 GLN 8 1.302 1.237 1.505 1.548 1.413 124.38 116.99 119.83 110.38 107.22 113.04 123.17 +* ** * * * ** 9 PHE 9 1.289 1.221 1.520 1.544 1.436 121.51 116.74 120.17 111.27 109.12 108.61 123.09 +** * * +** 10 MET 10 1.307 1.243 1.510 1.556 1.451 122.41 117.10 120.07 112.35 108.07 109.76 122.81 +* * * * +* 11 LYS 11 1.311 1.237 1.523 1.539 1.441 120.87 117.39 120.36 108.96 111.58 110.16 122.19 * * Residue-by-residue listing for refined_9 Page 6 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 12 PRO 12 1.342 1.250 1.538 1.540 1.454 122.05 116.65 121.00 109.55 109.11 103.86 122.35 * * 13 PHE 13 1.297 1.240 1.514 1.544 1.440 121.36 116.83 120.54 111.72 110.71 110.70 122.61 ** ** 14 ILE 14 1.314 1.214 1.504 1.570 1.436 120.79 117.03 119.83 110.73 108.05 112.56 123.14 * * * * * 15 SER 15 1.315 1.212 1.528 1.544 1.452 122.18 116.05 120.54 111.07 110.33 110.45 123.26 * * 16 GLU 16 1.321 1.233 1.534 1.531 1.449 123.14 118.32 119.87 110.37 111.60 109.56 121.76 * * 17 LYS 17 1.333 1.238 1.520 1.533 1.458 118.17 115.97 120.97 111.43 110.82 112.15 122.99 +* +* 18 SER 18 1.315 1.220 1.536 1.525 1.442 122.55 117.08 120.24 111.89 111.91 110.19 122.68 19 SER 19 1.342 1.230 1.531 1.547 1.459 121.22 116.37 120.62 108.85 110.16 111.68 123.01 20 LYS 20 1.328 1.227 1.521 1.539 1.447 121.37 117.27 120.39 109.15 112.75 110.54 122.32 21 SER 21 1.318 1.235 1.526 1.533 1.439 120.46 116.41 120.50 109.30 111.41 108.09 123.08 * * 22 LEU 22 1.314 1.249 1.524 1.559 1.442 121.36 114.93 121.09 112.75 107.13 111.15 123.97 * * * * * 23 GLU 23 1.299 1.219 1.542 1.557 1.446 124.26 116.54 120.83 113.68 109.85 105.70 122.60 ** * * +* +** +** 24 ILE 24 1.315 1.228 1.530 1.562 1.456 121.76 117.36 120.35 109.97 110.29 111.58 122.28 25 PRO 25 1.343 1.232 1.527 1.535 1.464 122.98 116.01 120.76 110.15 112.97 104.04 123.21 26 LEU 26 1.328 1.231 1.516 1.549 1.463 122.99 116.48 120.31 111.48 112.62 112.66 123.15 * * 27 GLY 27 1.327 1.231 1.522 - 1.449 120.66 116.04 121.07 - 111.55 - 122.89 28 PHE 28 1.318 1.219 1.531 1.540 1.443 121.76 115.68 121.05 111.86 108.82 109.86 123.24 29 ASN 29 1.329 1.235 1.516 1.523 1.471 122.92 115.58 121.15 106.36 111.68 110.93 123.27 +* +* 30 GLU 30 1.320 1.234 1.508 1.517 1.456 122.51 115.68 120.93 110.43 111.44 110.97 123.39 31 TYR 31 1.314 1.231 1.531 1.541 1.440 122.27 116.71 120.80 111.31 110.07 109.75 122.48 * * 32 PHE 32 1.323 1.245 1.539 1.561 1.437 120.35 117.57 121.22 111.24 112.54 111.66 121.09 +* * * +* 33 PRO 33 1.337 1.242 1.511 1.521 1.438 121.64 116.01 120.87 109.63 108.44 105.01 123.10 +* * +* +* 34 ALA 34 1.274 1.246 1.504 1.530 1.434 121.53 118.22 119.62 110.07 110.43 110.36 122.14 +*** * * +*** 35 PRO 35 1.341 1.245 1.515 1.534 1.448 121.33 117.68 119.75 110.37 106.56 104.28 122.55 * ** * ** 36 PHE 36 1.302 1.239 1.523 1.530 1.411 120.70 116.69 121.17 111.72 112.26 110.87 122.08 +* ** ** 37 PRO 37 1.328 1.235 1.515 1.530 1.439 122.32 116.76 120.62 110.22 109.98 103.32 122.58 +* +* 38 ILE 38 1.289 1.219 1.511 1.579 1.422 120.04 116.58 120.83 111.20 108.00 114.01 122.54 +** * +* * * +** 39 THR 39 1.315 1.245 1.526 1.539 1.436 120.32 114.11 121.71 109.33 112.48 111.10 124.18 * * * * 40 VAL 40 1.305 1.223 1.520 1.567 1.440 126.14 119.52 118.99 109.35 104.46 110.27 121.48 +* * ** +* * ** ** 41 ASP 41 1.296 1.238 1.520 1.536 1.450 118.69 115.92 120.78 112.66 110.70 110.51 123.27 ** +* * ** 42 LEU 42 1.308 1.227 1.499 1.543 1.446 123.20 117.33 120.09 107.99 107.59 110.17 122.57 * * * * * Residue-by-residue listing for refined_9 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 1.299 1.248 1.506 1.547 1.439 119.99 114.57 121.45 109.73 112.18 113.21 123.98 ** +* ** 44 ASP 44 1.301 1.238 1.522 1.538 1.446 123.90 116.79 120.11 108.63 107.39 109.67 123.09 +* * * +* 45 TYR 45 1.302 1.231 1.525 1.529 1.443 122.99 117.62 120.01 109.05 112.06 111.12 122.37 +* +* 46 SER 46 1.316 1.232 1.530 1.529 1.443 120.04 115.87 120.72 110.89 113.77 110.73 123.28 47 GLY 47 1.332 1.234 1.522 - 1.464 122.73 116.44 120.32 - 115.55 - 123.24 * * * 48 ARG 48 1.313 1.235 1.528 1.530 1.450 123.53 114.98 121.48 109.46 112.15 109.87 123.52 * * * 49 SER 49 1.303 1.237 1.518 1.534 1.434 123.50 116.88 120.25 111.54 108.26 110.43 122.81 +* * * +* 50 TRP 50 1.297 1.227 1.508 1.548 1.462 121.44 116.82 120.44 109.20 110.17 111.10 122.74 ** ** 51 THR 51 1.302 1.236 1.526 1.536 1.424 120.73 115.09 121.53 111.66 109.74 110.77 123.38 +* +* * +* 52 VAL 52 1.299 1.228 1.515 1.574 1.427 123.09 115.63 121.27 110.21 110.45 110.94 123.06 ** * +* ** 53 ARG 53 1.284 1.225 1.512 1.564 1.426 122.11 117.37 120.24 110.83 108.27 112.51 122.32 *** +* +* * * *** 54 MET 54 1.306 1.223 1.500 1.553 1.452 120.65 117.39 120.20 109.78 107.49 113.66 122.40 +* * * * +* +* 55 LYS 55 1.293 1.238 1.509 1.512 1.425 119.99 115.56 120.94 111.92 112.59 109.80 123.46 +** +* +** 56 LYS 56 1.319 1.224 1.487 1.520 1.448 122.54 114.20 122.00 111.04 105.23 108.96 123.78 +* * ** ** 57 ARG 57 1.236 1.245 1.494 1.537 1.443 122.57 115.19 121.16 111.67 109.44 111.01 123.63 *6.7* * *6.7* 58 GLY 58 1.295 1.229 1.483 - 1.413 120.62 116.56 120.49 - 109.07 - 122.90 ** +* ** * ** 59 GLU 59 1.287 1.215 1.504 1.524 1.424 120.49 117.08 119.99 109.38 110.86 111.12 122.64 +** * +* +** 60 LYS 60 1.320 1.240 1.522 1.526 1.445 120.55 114.69 121.66 110.74 114.24 109.46 123.63 * * 61 VAL 61 1.326 1.236 1.528 1.571 1.446 124.18 115.81 120.75 107.90 109.45 110.85 123.40 * * * 62 PHE 62 1.306 1.246 1.492 1.537 1.444 123.30 116.68 120.10 107.51 108.56 112.83 123.21 +* +* * * +* 63 LEU 63 1.305 1.217 1.490 1.551 1.441 119.90 115.82 120.38 110.02 106.68 114.23 123.76 +* +* * +* ** ** 64 THR 64 1.293 1.240 1.548 1.592 1.433 122.84 116.98 120.35 112.96 109.35 109.39 122.67 +** * +* * +* * +** 65 VAL 65 1.312 1.226 1.528 1.548 1.445 123.01 115.72 121.59 111.05 110.61 111.49 122.65 * * 66 GLY 66 1.286 1.222 1.484 - 1.429 120.75 114.69 121.62 - 108.39 - 123.67 *** +* * * *** 67 TRP 67 1.325 1.242 1.515 1.543 1.440 122.42 113.52 122.25 109.71 108.16 109.93 124.19 * * * 68 GLU 68 1.311 1.222 1.548 1.555 1.441 123.93 115.22 121.24 113.33 107.87 106.73 123.32 * * * * +* * ** ** 69 ASN 69 1.341 1.203 1.501 1.551 1.474 124.25 115.89 120.48 108.11 110.75 111.79 123.59 * * * * * * 70 PHE 70 1.295 1.248 1.508 1.544 1.444 123.75 115.81 120.85 111.07 110.43 110.02 123.33 ** * ** Residue-by-residue listing for refined_9 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 1.314 1.224 1.522 1.572 1.435 120.70 118.44 119.58 114.52 112.82 114.19 121.97 * * * * ** +* ** 72 LYS 72 1.327 1.230 1.530 1.534 1.459 118.76 117.19 120.23 110.89 111.98 113.59 122.56 +* +* +* 73 ASP 73 1.344 1.235 1.526 1.529 1.485 120.28 117.04 120.73 111.38 112.78 111.44 122.22 * * * 74 ASN 74 1.313 1.226 1.497 1.535 1.471 120.34 114.99 120.83 108.18 110.17 112.25 124.13 * * * * * 75 ASN 75 1.319 1.235 1.517 1.541 1.457 123.82 115.23 122.00 112.26 109.95 113.82 122.65 * * +* +* 76 LEU 76 1.298 1.224 1.496 1.522 1.427 121.33 115.27 120.91 111.06 110.20 111.37 123.82 ** * +* ** 77 GLU 77 1.292 1.242 1.512 1.526 1.438 123.36 116.50 120.11 112.09 110.37 108.49 123.38 +** * * * +** 78 ASP 78 1.318 1.236 1.514 1.546 1.461 121.11 115.00 121.35 111.71 110.61 113.15 123.64 +* +* 79 GLY 79 1.298 1.232 1.502 - 1.434 122.41 114.41 121.64 - 108.83 - 123.92 ** * * * ** 80 LYS 80 1.318 1.240 1.523 1.531 1.447 123.68 117.60 119.98 110.04 108.48 109.25 122.42 * * 81 TYR 81 1.314 1.234 1.494 1.539 1.447 120.92 116.51 120.14 109.68 108.70 111.96 123.35 * * * 82 LEU 82 1.296 1.242 1.517 1.546 1.430 121.69 115.28 121.08 113.77 112.51 111.31 123.62 ** * +* ** 83 GLN 83 1.301 1.229 1.519 1.532 1.434 123.15 116.53 120.31 110.22 108.78 109.36 123.14 +* * +* 84 PHE 84 1.302 1.236 1.505 1.535 1.440 122.15 116.47 120.39 108.23 109.42 111.58 123.12 +* +* 85 ILE 85 1.298 1.242 1.513 1.556 1.441 121.49 116.42 120.36 109.89 107.72 112.23 123.20 ** * ** 86 TYR 86 1.311 1.230 1.518 1.536 1.433 121.06 116.10 120.84 111.88 108.60 108.00 123.04 * * * * 87 ASP 87 1.317 1.225 1.527 1.558 1.474 121.97 115.28 121.48 111.27 110.12 108.84 123.11 * * 88 ARG 88 1.337 1.238 1.506 1.540 1.467 122.40 114.48 121.74 110.98 107.64 113.34 123.69 * +* +* 89 ASP 89 1.297 1.230 1.526 1.563 1.418 123.06 117.50 119.93 111.17 105.20 106.88 122.54 ** +* ** ** ** ** 90 ARG 90 1.276 1.230 1.540 1.546 1.439 122.85 115.61 122.12 111.95 107.87 108.43 122.25 +*** * * * +*** 91 THR 91 1.327 1.242 1.535 1.549 1.437 121.74 115.97 120.80 110.09 112.04 110.97 123.17 * * 92 PHE 92 1.319 1.237 1.514 1.543 1.456 122.50 116.62 120.57 107.80 108.99 112.56 122.81 * * * 93 TYR 93 1.298 1.232 1.505 1.530 1.445 121.26 116.86 120.15 111.05 108.34 111.32 122.99 ** * ** 94 VAL 94 1.307 1.237 1.536 1.562 1.444 120.93 115.02 121.23 110.59 112.15 111.20 123.67 +* +* 95 ILE 95 1.314 1.232 1.524 1.557 1.446 124.23 117.31 119.93 107.95 107.21 111.34 122.74 * * * * 96 ILE 96 1.304 1.239 1.518 1.561 1.453 121.46 116.05 120.81 111.26 109.44 110.92 123.13 +* +* 97 TYR 97 1.314 1.234 1.503 1.527 1.439 121.93 113.50 121.87 110.67 112.20 112.50 124.63 * * * * * * Residue-by-residue listing for refined_9 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 1.291 1.232 1.485 - 1.422 124.46 113.08 121.40 - 105.90 - 125.45 +** +* +* ** +* ** +* +** 99 HIS 99 1.324 1.234 1.512 1.545 1.461 126.75 113.92 122.06 109.47 104.97 112.39 123.97 +** * ** * +** 100 ASN 100 1.312 1.239 1.505 1.559 1.458 124.74 118.07 119.40 107.66 105.65 112.59 122.53 * * +* * +* * +* 101 MET 101 1.308 1.231 1.525 1.555 1.444 120.05 115.18 121.26 111.99 107.20 111.62 123.28 * * * * 102 CYS 102 1.303 - 1.507 1.541 1.442 123.92 - - 109.99 107.88 111.19 - +* * * +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *6.7* * +* +* ** +** +* * ** ** +** +* *6.7* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_9 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 1.236 1.344 1.309 .016 *6.7* * * C-N (Pro) 1.341 .016 5 1.328 1.343 1.338 .006 C-O C-O 1.231 .020 101 1.203 1.250 1.233 .009 * CA-C CH1E-C (except Gly) 1.525 .021 95 1.487 1.548 1.518 .013 +* * CH2G*-C (Gly) 1.516 .018 7 1.483 1.522 1.500 .016 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.526 1.530 1.528 .002 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.536 1.592 1.562 .014 +* CH1E-CH2E (the rest) 1.530 .020 75 1.512 1.564 1.540 .012 +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.411 1.485 1.444 .013 ** * NH1-CH2G* (Gly) 1.451 .016 7 1.413 1.464 1.435 .016 ** N-CH1E (Pro) 1.466 .015 5 1.438 1.464 1.448 .010 +* * ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_9 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 89 113.50 119.52 116.22 1.12 * +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 113.08 116.56 115.34 1.21 +* CH1E-C-N (Pro) 116.9 1.5 5 116.01 117.68 116.62 .62 O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 121.09 125.45 123.07 .65 * +* O-C-N (Pro) 122.0 1.4 5 122.35 123.21 122.76 .34 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.17 126.75 122.04 1.55 +* +** C-NH1-CH2G* (Gly) 120.6 1.7 7 120.62 124.46 121.78 1.37 ** C-N-CH1E (Pro) 122.6 5.0 5 121.33 122.98 122.06 .57 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.99 122.25 120.71 .66 * CH2G*-C-O (Gly) 120.8 2.1 7 120.32 121.64 121.00 .53 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.07 111.33 110.70 .63 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 107.90 114.52 110.45 1.59 ** CH2E-CH1E-C (the rest) 110.1 1.9 75 106.36 113.77 110.54 1.48 +* +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.46 114.24 109.75 2.10 ** * NH1-CH2G*-C (Gly) 112.5 2.9 7 105.90 115.55 110.18 2.89 ** * N-CH1E-C (Pro) 111.8 2.5 5 106.56 112.97 109.41 2.10 ** N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 110.36 111.58 110.97 .61 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 109.39 114.19 111.55 1.24 * +* N-CH1E-CH2E (Pro) 103.0 1.1 5 103.32 105.01 104.10 .55 +* * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 105.70 114.23 110.79 1.73 +** ** ------------------------------------------------------------------------------------------------------------- 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_9 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] 79 89.8% Residues in additional allowed regions [a,b,l,p] 8 9.1% 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 89.8 83.8 10.0 .6 Inside b. Omega angle st dev 101 4.5 6.0 3.0 -.5 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 1.9 3.1 1.6 -.8 Inside e. H-bond energy st dev 59 .9 .8 .2 .3 Inside f. Overall G-factor 102 -.1 -.4 .3 .9 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 16 7.6 18.1 6.5 -1.6 BETTER b. Chi-1 trans st dev 34 7.0 19.0 5.3 -2.3 BETTER c. Chi-1 gauche plus st dev 38 5.3 17.5 4.9 -2.5 BETTER d. Chi-1 pooled st dev 88 7.4 18.2 4.8 -2.2 BETTER e. Chi-2 trans st dev 20 3.4 20.4 5.0 -3.4 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% 89.8 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 7.0 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .90 3 Residue-by-residue listing for refined_9 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.52 Chi1-chi2 distribution -.37 Chi1 only .03 Chi3 & chi4 .45 Omega -.25 ------ -.26 ===== Main-chain covalent forces:- Main-chain bond lengths -.10 Main-chain bond angles .31 ------ .14 ===== OVERALL AVERAGE -.12 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.