Residue-by-residue listing for refined_19 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 - - 182.9 - 179.5 - - - - - - 179.3 - 34.1 - 2 ALA 2 B - - - - - - - - - - 178.9 - 35.2 - 3 ASP 3 b - - -67.5 - - - - - - - 175.8 - 31.7 - 4 THR 4 S a - - -54.1 - - - - - - - 180.1 - 35.6 - 5 GLY 5 S - - - - - - - - - - - 175.5 - - - 6 GLU 6 b - 193.6 - - - - - - - - 177.9 - 33.0 - 7 VAL 7 E B - - -63.5 - - - - - - - 185.5 -1.6 32.5 - 8 GLN 8 E B - 178.3 - 180.0 - - - - - - 178.3 - 36.4 - 9 PHE 9 E B 60.4 - - - - - - - - - 182.9 -2.2 32.6 - 10 MET 10 E B - 175.1 - 178.2 - - - - - - 180.6 - 34.5 - 11 LYS 11 E B - 176.1 - - - - - - - - 169.4 -3.0 35.6 - +* * +* 12 PRO 12 E - - - - - -71.0 - - - - - 183.9 - 38.9 - * * 13 PHE 13 e B - 186.1 - - - - - - - - 177.2 -2.2 36.4 - 14 ILE 14 t B - - -57.4 176.2 - - - - - - 184.9 - 35.0 - 15 SER 15 T A 52.3 - - - - - - - - - 179.3 -.7 33.0 - +* +* 16 GLU 16 T A - - -62.1 183.3 - - - - - - 184.8 - 33.4 - 17 LYS 17 T a - - -63.7 184.0 - - - - - - 183.0 -.7 32.2 - +* +* 18 SER 18 T A - - -48.5 - - - - - - - 176.9 -2.5 35.0 - * * 19 SER 19 T A 47.3 - - - - - - - - - 178.9 - 33.3 - * * 20 LYS 20 T a - - -63.4 - - - - - - - 181.6 -2.4 34.1 - 21 SER 21 t B 51.9 - - - - - - - - - 180.6 -2.1 34.8 - 22 LEU 22 E B - 184.4 - - - - - - - - 181.1 -1.8 32.5 - Residue-by-residue listing for refined_19 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 ----------------------------------------------------------------------------------------------------------------------------------- 23 GLU 23 E B 61.3 - - - - - - - - - 178.9 - 33.3 - 24 ILE 24 e B - - -61.5 179.6 - - - - - - 179.0 -1.1 34.3 - * * 25 PRO 25 h - - - - - -54.0 - - - - - 187.9 - 38.8 - * * * * 26 LEU 26 H A - 191.1 - 169.8 - -49.8 -47.2 - - - 182.4 - 33.0 - * * 27 GLY 27 H - - - - - - -60.3 -33.8 - - - 180.6 - - - 28 PHE 28 H A - 185.4 - - - -77.6 -29.1 - - - 177.2 -1.2 33.4 - * * * 29 ASN 29 H A - - -60.8 - - -72.0 -34.0 - - - 180.1 -1.5 34.8 - 30 GLU 30 h A - 183.4 - 183.2 - - - - - - 181.9 -2.2 35.6 - 31 TYR 31 T A - 184.6 - - - - - - - - 179.7 - 33.8 - 32 PHE 32 t b 62.5 - - - - - - - - - 170.2 -.8 31.9 - +* +* +* 33 PRO 33 - - - - - -85.8 - - - - - 182.4 - 38.4 - +* * +* 34 ALA 34 B - - - - - - - - - - 172.1 - 35.3 - * * 35 PRO 35 - - - - - -61.6 - - - - - 188.5 - 38.8 - * * * 36 PHE 36 B 56.1 - - - - - - - - - 174.0 - 32.1 - * * 37 PRO 37 - - - - - -75.5 - - - - - 179.6 - 39.7 - +* +* 38 ILE 38 e A - - -60.2 - - - - - - - 179.9 - 33.5 - 39 THR 39 E B - - -44.0 - - - - - - - 185.2 - 34.9 - +* +* 40 VAL 40 E B - 175.0 - - - - - - - - 176.2 -3.2 35.9 - +* +* 41 ASP 41 E B - 184.9 - - - - - - - - 179.0 -2.0 34.2 - 42 LEU 42 E B - - -58.1 182.0 - - - - - - 180.8 -3.2 35.6 - +* +* 43 LEU 43 E B - 198.7 - - - - - - - - 182.7 -2.8 35.6 - * * 44 ASP 44 E B - 172.9 - - - - - - - - 183.1 -3.0 34.6 - * * 45 TYR 45 e A 57.6 - - - - - - - - - 180.6 -.9 32.8 - * * 46 SER 46 T A - 182.0 - - - - - - - - 180.4 - 33.9 - 47 GLY 47 t - - - - - - - - - - - 178.5 -2.0 - - 48 ARG 48 e B - - -65.3 - - - - - - - 175.7 - 35.3 - 49 SER 49 E B 58.6 - - - - - - - - - 179.1 - 33.9 - 50 TRP 50 E B - - -68.2 - - - - - - - 176.4 -2.6 34.4 - 51 THR 51 E B - 188.3 - - - - - - - - 185.6 - 30.4 - * * 52 VAL 52 E B - - -56.6 - - - - - - - 177.8 -1.7 34.3 - 53 ARG 53 E B - - -77.8 191.3 - - - - - - 184.9 -1.0 30.6 - * * 54 MET 54 e B - 182.6 - 179.2 - - - - - - 179.1 -2.0 35.6 - 55 LYS 55 E B - 177.8 - 177.0 - - - - - - 175.2 -2.0 35.2 - 56 LYS 56 E B - 183.6 - 176.5 - - - - - - 182.5 - 33.1 - 57 ARG 57 E B - 184.7 - 178.9 - - - - - - 182.0 -3.4 33.7 - +* +* 58 GLY 58 T - - - - - - - - - - - 183.0 -.6 - - +* +* Residue-by-residue listing for refined_19 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 64.0 - - - - - - - - - 187.9 -.7 33.9 - * +* +* 60 LYS 60 E B - 184.9 - 178.6 - - - - - - 180.0 -1.7 33.3 - 61 VAL 61 E B - 183.1 - - - - - - - - 176.3 - 35.8 - 62 PHE 62 E B - - -59.8 - - - - - - - 172.8 -3.3 36.4 - * +* +* 63 LEU 63 E B - - -68.9 - - - - - - - 187.1 -2.5 31.0 - * * 64 THR 64 t B - - -50.9 - - - - - - - 184.0 -1.2 35.1 - * * * 65 VAL 65 T B 58.7 - - - - - - - - - 194.6 - 30.6 - +** +** 66 GLY 66 h - - - - - - - - - - - 169.0 - - - +* +* 67 TRP 67 H A - 164.6 - - - -59.7 -25.9 - - - 182.4 -1.7 36.6 - * * * 68 GLU 68 H A - 182.9 - 181.1 - -59.8 -37.8 - - - 178.6 - 33.7 - 69 ASN 69 H A - - -62.4 - - -57.3 -43.4 - - - 181.8 -1.0 35.4 - * * 70 PHE 70 H A - 171.9 - - - -67.6 -48.8 - - - 184.7 -.7 35.6 - +* +* 71 VAL 71 H A 76.2 - - - - -66.2 -45.1 - - - 180.0 -2.5 32.8 - 72 LYS 72 H A 68.5 - - 188.7 - -72.4 -36.4 - - - 184.5 -3.0 31.8 - * * 73 ASP 73 H A - 187.5 - - - -77.6 -39.8 - - - 180.9 -2.4 32.6 - * * 74 ASN 74 H A - 186.8 - - - -83.9 -20.2 - - - 182.6 -2.7 34.7 - +* +* +* 75 ASN 75 h l - 184.7 - - - - - - - - 181.4 -1.1 32.9 - * * 76 LEU 76 t B - - -62.5 178.4 - - - - - - 181.1 -1.2 33.4 - * * 77 GLU 77 t B 54.8 - - 180.3 - - - - - - 180.4 - 33.8 - 78 ASP 78 T B 60.4 - - - - - - - - - 182.0 - 33.3 - 79 GLY 79 T - - - - - - - - - - - 175.3 -.7 - - +* +* 80 LYS 80 e B - - -73.0 - - - - - - - 181.5 -1.4 32.1 - 81 TYR 81 E B - - -59.7 - - - - - - - 179.4 - 35.1 - 82 LEU 82 E B - - -63.4 - - - - - - - 181.0 -2.8 33.8 - * * 83 GLN 83 E B - 191.4 - 181.2 - - - - - - 182.3 -3.1 36.5 - * * 84 PHE 84 E B - - -61.7 - - - - - - - 174.1 -2.8 35.0 - * * * 85 ILE 85 E B - - -61.2 - - - - - - - 183.7 -2.4 33.1 - 86 TYR 86 E B - 179.4 - - - - - - - - 183.6 -3.3 34.0 - +* +* 87 ASP 87 e A - - -53.1 - - - - - - - 192.8 -.8 37.0 - ** +* ** 88 ARG 88 S l - - -71.5 - - - - - - - 186.3 - 29.5 - * * * 89 ASP 89 S b - 194.8 - - - - - - - - 179.8 - 36.7 - 90 ARG 90 e a - - -61.4 179.6 - - - - - - 180.0 - 34.4 - 91 THR 91 E B - - -51.0 - - - - - - - 176.7 - 35.9 - * * 92 PHE 92 E B - - -67.3 - - - - - - - 174.4 -2.2 35.0 - Residue-by-residue listing for refined_19 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 ----------------------------------------------------------------------------------------------------------------------------------- 93 TYR 93 E B - 180.7 - - - - - - - - 186.1 -1.8 34.0 - * * 94 VAL 94 E B 60.7 - - - - - - - - - 174.0 -2.9 32.8 - * * * 95 ILE 95 E B - - -61.7 - - - - - - - 178.1 -3.0 34.8 - * * 96 ILE 96 E B - - -65.3 - - - - - - - 176.0 - 33.7 - 97 TYR 97 e B - - -71.1 - - - - - - - 184.2 -2.7 33.6 - 98 GLY 98 S - - - - - - - - - - - 179.7 -.6 - - +* +* 99 HIS 99 B - - -63.8 - - - - - - - 176.1 - 34.1 - 100 ASN 100 B - 182.8 - - - - - - - - 188.5 - 35.0 - * * 101 MET 101 A - 181.1 - 177.4 - - - - - - 181.8 -1.0 33.5 - * * 102 CYS 102 - - - -55.9 - - - - - - - - - 33.3 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: * * +* +* +* +* +** +* +* +** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 59.5 183.1 -61.6 180.2 -69.6 -67.0 -36.8 - - - 180.5 -2.0 34.3 Standard deviations: 6.8 6.7 6.9 4.3 12.3 10.0 8.8 - - - 4.4 .9 1.8 Numbers of values: 16 35 37 23 5 12 12 0 0 0 101 58 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_19 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 - 1.232 1.508 1.533 1.454 - 115.98 120.70 110.09 109.66 111.23 123.30 2 ALA 2 1.306 1.234 1.499 1.521 1.437 122.56 117.08 119.98 109.71 108.57 110.21 122.94 +* * * +* 3 ASP 3 1.302 1.228 1.499 1.546 1.445 121.04 115.39 121.41 110.72 111.05 113.66 123.04 +* * +* +* 4 THR 4 1.295 1.237 1.511 1.538 1.430 121.84 114.00 122.13 109.58 107.64 110.26 123.80 ** * * * ** 5 GLY 5 1.289 1.228 1.468 - 1.402 122.06 113.68 121.77 - 111.63 - 124.52 +** +** *** * *** 6 GLU 6 1.252 1.240 1.507 1.563 1.421 124.02 114.11 122.14 113.09 105.78 111.59 123.25 *5.5* +* +* * * +* +* *5.5* 7 VAL 7 1.302 1.235 1.494 1.566 1.425 122.49 116.10 120.71 111.24 108.02 113.53 123.18 +* * +* * * +* 8 GLN 8 1.276 1.237 1.507 1.525 1.415 121.26 116.09 120.73 110.96 109.80 107.07 123.17 +*** ** ** +*** 9 PHE 9 1.297 1.237 1.510 1.549 1.448 121.66 116.43 120.26 111.60 110.21 111.77 123.32 ** ** 10 MET 10 1.308 1.225 1.514 1.532 1.445 122.07 116.37 120.80 110.83 110.39 109.64 122.84 +* +* 11 LYS 11 1.303 1.237 1.530 1.548 1.440 121.65 117.81 120.03 108.85 111.16 109.94 122.13 +* +* 12 PRO 12 1.353 1.243 1.534 1.542 1.461 122.34 116.30 120.83 110.11 109.54 103.91 122.87 Residue-by-residue listing for refined_19 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 1.296 1.237 1.539 1.534 1.447 122.35 117.89 119.89 110.28 110.34 107.40 122.22 ** +* ** 14 ILE 14 1.345 1.219 1.522 1.555 1.436 120.79 117.03 120.30 109.53 107.88 111.18 122.67 * * * * 15 SER 15 1.315 1.227 1.531 1.514 1.465 122.56 116.96 120.65 111.13 113.77 109.84 122.38 16 GLU 16 1.309 1.232 1.527 1.508 1.420 121.06 117.72 120.13 110.62 112.07 110.64 122.12 * * ** ** 17 LYS 17 1.334 1.242 1.509 1.518 1.459 119.21 116.34 120.33 110.36 113.13 112.18 123.28 * * 18 SER 18 1.324 1.217 1.540 1.527 1.453 122.92 115.79 121.49 110.15 110.46 109.37 122.71 19 SER 19 1.316 1.240 1.544 1.519 1.436 123.18 116.43 121.12 112.40 112.14 108.92 122.44 * * * 20 LYS 20 1.325 1.231 1.525 1.558 1.458 121.66 115.49 121.31 109.09 109.77 112.35 123.20 * * * 21 SER 21 1.311 1.223 1.519 1.535 1.439 122.99 118.36 119.48 111.51 108.75 109.13 122.17 * * * 22 LEU 22 1.310 1.245 1.512 1.535 1.462 119.43 115.23 121.00 110.32 110.48 112.84 123.77 * * * * 23 GLU 23 1.306 1.234 1.537 1.568 1.434 123.09 116.56 121.21 111.56 110.49 110.93 122.21 +* +* * +* 24 ILE 24 1.302 1.232 1.537 1.561 1.454 121.30 118.43 119.28 110.07 109.42 111.18 122.27 +* * +* 25 PRO 25 1.367 1.238 1.537 1.526 1.487 123.17 116.11 120.38 110.31 112.02 103.03 123.48 +* * * +* 26 LEU 26 1.342 1.237 1.535 1.565 1.471 124.51 117.07 119.73 112.49 112.50 109.49 123.15 +* +* * +* 27 GLY 27 1.317 1.230 1.522 - 1.457 121.35 116.74 120.67 - 113.22 - 122.58 28 PHE 28 1.314 1.222 1.535 1.539 1.450 121.23 116.76 120.94 111.61 109.97 110.57 122.27 * * 29 ASN 29 1.326 1.236 1.502 1.525 1.474 120.91 114.75 121.42 107.18 109.33 112.92 123.83 * +* * +* 30 GLU 30 1.319 1.236 1.529 1.535 1.443 123.65 115.64 121.35 110.00 109.88 109.01 123.00 * * 31 TYR 31 1.315 1.235 1.532 1.540 1.440 122.27 117.06 120.59 111.31 110.95 109.99 122.35 32 PHE 32 1.328 1.232 1.537 1.569 1.447 120.27 118.16 121.20 111.45 112.82 111.92 120.51 +* +* +* 33 PRO 33 1.337 1.238 1.516 1.520 1.432 121.39 114.81 121.61 110.16 110.38 104.57 123.57 ** * * * ** 34 ALA 34 1.276 1.245 1.507 1.532 1.440 123.47 119.66 118.55 110.45 107.75 109.66 121.76 +*** +* * * +*** 35 PRO 35 1.350 1.242 1.516 1.523 1.451 120.67 117.01 120.36 109.75 107.52 104.75 122.63 * +* +* +* 36 PHE 36 1.287 1.239 1.514 1.525 1.391 120.95 116.29 121.31 112.06 113.75 110.69 122.38 +** +*** * +*** 37 PRO 37 1.332 1.227 1.517 1.530 1.445 122.37 117.12 120.26 109.95 108.82 103.10 122.62 * * * 38 ILE 38 1.293 1.233 1.521 1.561 1.442 120.43 116.14 121.61 110.96 109.51 111.56 122.25 +** +** 39 THR 39 1.308 1.234 1.529 1.526 1.426 120.92 115.21 120.95 110.49 108.88 109.79 123.84 +* +* * +* 40 VAL 40 1.297 1.236 1.538 1.590 1.457 125.37 117.65 119.88 109.89 107.89 109.79 122.42 ** +* ** * * ** 41 ASP 41 1.309 1.240 1.520 1.534 1.449 121.68 116.45 120.45 110.80 108.68 110.64 123.06 * * Residue-by-residue listing for refined_19 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 ----------------------------------------------------------------------------------------------------------------------------------- 42 LEU 42 1.303 1.240 1.498 1.540 1.440 122.15 116.52 120.32 108.22 108.17 111.50 123.16 +* * * +* 43 LEU 43 1.296 1.238 1.526 1.537 1.412 121.06 115.59 120.98 112.16 107.37 107.75 123.43 ** ** * * +* ** 44 ASP 44 1.292 1.237 1.514 1.527 1.453 123.14 115.23 120.90 110.37 110.91 109.78 123.86 +** +** 45 TYR 45 1.311 1.233 1.542 1.543 1.466 124.54 117.53 120.36 111.01 114.14 110.38 122.10 * +* * +* 46 SER 46 1.317 1.231 1.540 1.537 1.449 121.16 116.54 121.02 111.57 110.33 109.69 122.42 47 GLY 47 1.324 1.236 1.508 - 1.447 120.32 116.02 121.15 - 112.32 - 122.83 48 ARG 48 1.306 1.235 1.517 1.523 1.444 121.71 116.41 120.56 108.99 109.67 110.38 123.02 +* +* 49 SER 49 1.300 1.240 1.513 1.544 1.430 121.78 116.40 120.53 111.14 108.74 110.99 123.06 ** * ** 50 TRP 50 1.294 1.225 1.498 1.528 1.456 121.68 117.00 120.42 108.36 111.08 112.03 122.58 ** * ** 51 THR 51 1.302 1.237 1.536 1.562 1.412 119.84 114.25 122.47 113.53 109.03 113.64 123.23 +* ** * ** * ** 52 VAL 52 1.284 1.223 1.507 1.556 1.431 123.66 117.44 120.32 110.11 109.58 111.34 122.19 *** * * *** 53 ARG 53 1.292 1.217 1.501 1.533 1.425 119.85 115.95 120.81 113.44 111.06 112.37 123.20 +** * +* * +* * +** 54 MET 54 1.297 1.222 1.506 1.542 1.442 122.71 116.71 120.08 110.88 108.23 108.81 123.12 ** * ** 55 LYS 55 1.303 1.227 1.508 1.513 1.428 121.54 116.49 120.58 110.08 110.42 109.39 122.91 +* +* +* 56 LYS 56 1.300 1.232 1.471 1.519 1.433 121.28 114.44 121.42 111.30 107.63 112.28 124.11 ** +** * * * +** 57 ARG 57 1.250 1.239 1.492 1.526 1.423 122.36 115.37 121.09 110.96 108.62 111.42 123.48 *5.6* +* +* *5.6* 58 GLY 58 1.294 1.238 1.491 - 1.417 120.84 115.80 120.99 - 110.94 - 123.15 ** * ** ** 59 GLU 59 1.288 1.221 1.513 1.550 1.426 121.66 117.14 120.38 109.79 111.13 111.59 122.37 +** * +* +** 60 LYS 60 1.311 1.222 1.526 1.539 1.457 120.18 115.65 121.12 111.34 112.37 110.16 123.20 * * 61 VAL 61 1.317 1.237 1.523 1.558 1.437 123.55 115.86 120.80 108.12 109.37 111.08 123.33 * * * 62 PHE 62 1.302 1.245 1.507 1.540 1.433 122.77 117.62 120.10 107.62 107.96 110.91 122.27 +* * * * +* 63 LEU 63 1.306 1.217 1.490 1.543 1.447 118.80 114.38 121.14 111.42 107.71 115.23 124.46 +* +* +* * +** +** 64 THR 64 1.295 1.248 1.563 1.560 1.429 124.79 116.23 121.02 112.82 110.90 106.91 122.75 ** +* +* +* +* +** +** 65 VAL 65 1.325 1.231 1.538 1.554 1.442 122.77 114.69 121.63 113.69 110.88 112.13 123.68 ** ** 66 GLY 66 1.287 1.223 1.482 - 1.434 123.02 112.74 122.54 - 104.90 - 124.66 +** +* * * +* +** * +** 67 TRP 67 1.336 1.231 1.519 1.541 1.447 124.67 114.27 121.90 110.08 108.56 107.88 123.78 +* +* +* 68 GLU 68 1.314 1.211 1.535 1.523 1.436 122.91 116.64 120.21 111.11 110.75 110.31 123.11 * * * 69 ASN 69 1.333 1.199 1.507 1.544 1.479 123.08 114.59 121.54 108.28 109.54 111.12 123.76 +* * +* Residue-by-residue listing for refined_19 Page 8 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 70 PHE 70 1.291 1.232 1.503 1.547 1.434 124.94 115.76 120.75 110.46 110.42 108.81 123.48 +** * * +* +** 71 VAL 71 1.318 1.229 1.516 1.562 1.434 121.19 115.74 121.02 111.15 110.69 111.95 123.24 * * 72 LYS 72 1.310 1.232 1.529 1.546 1.447 121.31 117.35 120.11 111.63 111.88 112.11 122.54 * * 73 ASP 73 1.344 1.227 1.515 1.526 1.479 119.70 116.85 120.72 110.33 112.37 111.83 122.39 * * * * 74 ASN 74 1.307 1.225 1.533 1.559 1.456 120.79 114.60 121.28 112.28 108.14 108.75 123.84 +* * * * * +* 75 ASN 75 1.344 1.231 1.520 1.543 1.473 124.62 115.98 121.40 111.16 110.29 111.58 122.59 * +* +* 76 LEU 76 1.303 1.233 1.508 1.529 1.434 121.31 115.19 121.16 110.74 111.10 111.10 123.65 +* * +* 77 GLU 77 1.303 1.249 1.508 1.526 1.439 123.56 115.63 120.46 110.40 110.08 111.13 123.91 +* * +* 78 ASP 78 1.314 1.234 1.516 1.541 1.463 122.45 116.22 120.87 110.23 110.05 111.99 122.86 * * 79 GLY 79 1.300 1.236 1.503 - 1.439 120.42 116.00 121.06 - 110.88 - 122.93 ** ** 80 LYS 80 1.319 1.246 1.507 1.553 1.444 121.39 115.80 120.87 110.31 110.10 113.86 123.32 * +* +* 81 TYR 81 1.305 1.244 1.491 1.533 1.426 122.10 115.90 120.48 109.36 108.18 111.13 123.60 +* +* +* * +* 82 LEU 82 1.288 1.232 1.499 1.539 1.427 121.67 116.01 120.59 110.22 109.00 112.04 123.39 +** * +* +** 83 GLN 83 1.288 1.227 1.515 1.516 1.428 122.39 116.89 120.28 110.01 107.57 108.12 122.82 +** +* * * +** 84 PHE 84 1.298 1.238 1.505 1.533 1.446 121.26 115.96 120.54 108.40 110.66 111.39 123.48 ** ** 85 ILE 85 1.304 1.237 1.526 1.581 1.437 121.97 116.21 120.66 110.15 107.32 113.88 123.10 +* +* * * * +* 86 TYR 86 1.310 1.235 1.539 1.539 1.456 122.04 115.92 120.95 112.01 111.41 108.71 123.12 * * * * 87 ASP 87 1.337 1.232 1.523 1.544 1.486 122.57 116.57 120.20 105.77 111.24 110.67 123.19 * ** ** 88 ARG 88 1.327 1.235 1.508 1.564 1.476 122.31 114.48 121.96 111.43 108.73 116.87 123.47 +* +*** +*** 89 ASP 89 1.303 1.228 1.520 1.560 1.421 123.46 117.71 119.54 110.48 104.47 108.73 122.71 +* * +* ** * ** 90 ARG 90 1.279 1.240 1.514 1.527 1.449 122.56 114.98 121.58 111.10 108.53 109.95 123.41 +*** +*** 91 THR 91 1.313 1.238 1.533 1.548 1.428 122.69 116.80 120.06 109.30 108.14 109.92 123.09 * +* * +* 92 PHE 92 1.313 1.235 1.504 1.541 1.454 122.17 116.35 120.49 107.61 109.28 112.55 123.15 * * * * * 93 TYR 93 1.292 1.240 1.511 1.528 1.434 121.60 116.14 120.60 111.80 107.43 110.36 123.24 +** * * +** 94 VAL 94 1.299 1.236 1.533 1.569 1.440 121.38 114.87 121.64 110.87 112.72 111.53 123.44 ** * ** 95 ILE 95 1.307 1.229 1.523 1.569 1.438 123.84 116.71 120.68 109.19 107.69 112.13 122.56 +* * * * * +* 96 ILE 96 1.295 1.240 1.520 1.592 1.444 121.41 116.50 120.44 109.95 108.63 112.86 123.04 ** +* ** Residue-by-residue listing for refined_19 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 ----------------------------------------------------------------------------------------------------------------------------------- 97 TYR 97 1.314 1.235 1.499 1.524 1.444 121.14 115.11 121.11 109.97 109.27 112.13 123.78 * * * 98 GLY 98 1.294 1.241 1.496 - 1.420 121.98 117.17 120.07 - 108.94 - 122.75 ** * +* * ** 99 HIS 99 1.298 1.237 1.510 1.538 1.447 120.95 116.15 120.22 109.72 109.95 111.54 123.60 ** ** 100 ASN 100 1.324 1.236 1.511 1.540 1.460 122.15 116.09 120.63 110.19 106.99 110.50 123.21 +* +* 101 MET 101 1.296 1.227 1.516 1.528 1.440 121.77 116.36 119.84 111.63 112.18 109.73 123.79 ** ** 102 CYS 102 1.327 - 1.540 1.535 1.472 123.43 - - 110.69 110.57 111.16 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *5.6* +* +** +* +*** ** +* * ** +** +*** +* *5.6* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_19 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 1.250 1.345 1.306 .017 *5.6* * +* C-N (Pro) 1.341 .016 5 1.332 1.367 1.348 .012 +* C-O C-O 1.231 .020 101 1.199 1.249 1.233 .008 +* CA-C CH1E-C (except Gly) 1.525 .021 95 1.471 1.563 1.518 .015 +** +* CH2G*-C (Gly) 1.516 .018 7 1.468 1.522 1.496 .016 +** * CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.521 1.532 1.527 .005 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.526 1.592 1.562 .016 +* CH1E-CH2E (the rest) 1.530 .020 75 1.508 1.569 1.537 .013 * +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.391 1.486 1.443 .017 +*** * NH1-CH2G* (Gly) 1.451 .016 7 1.402 1.457 1.431 .018 *** * N-CH1E (Pro) 1.466 .015 5 1.432 1.487 1.455 .018 ** * ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_19 Page 11 ---------------------------------------- +-----------------+ | BOND ANGLES | +-----------------+ ------------------------------------------------------------------------------------------------------------- (Small molecule data) Number of Min Max Mean Standard Angle X-PLOR labelling Mean St. dev values value value value deviation ------------------------------------------------------------------------------------------------------------- CA-C-N CH1E-C-NH1 (except Gly,Pro)116.2 2.0 89 114.00 119.66 116.20 1.07 * +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 112.74 117.17 115.45 1.51 +* CH1E-C-N (Pro) 116.9 1.5 5 114.81 117.12 116.27 .83 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.51 124.66 123.04 .64 +* * O-C-N (Pro) 122.0 1.4 5 122.62 123.57 123.04 .41 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.80 125.37 122.07 1.33 +* ** C-NH1-CH2G* (Gly) 120.6 1.7 7 120.32 123.02 121.43 .91 * C-N-CH1E (Pro) 122.6 5.0 5 120.67 123.17 121.99 .87 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.55 122.47 120.74 .65 * CH2G*-C-O (Gly) 120.8 2.1 7 120.07 122.54 121.18 .73 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 109.71 110.45 110.08 .37 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.12 113.69 110.59 1.45 ** CH2E-CH1E-C (the rest) 110.1 1.9 75 105.77 113.44 110.49 1.33 ** +* N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 104.47 114.14 109.80 1.78 ** * NH1-CH2G*-C (Gly) 112.5 2.9 7 104.90 113.22 110.40 2.56 +** N-CH1E-C (Pro) 111.8 2.5 5 107.52 112.02 109.66 1.51 +* N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.66 110.21 109.94 .27 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 106.91 113.88 111.37 1.64 +** * N-CH1E-CH2E (Pro) 103.0 1.1 5 103.03 104.75 103.87 .72 +* NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.07 116.87 110.78 1.72 ** +*** ------------------------------------------------------------------------------------------------------------- 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_19 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] 78 88.6% Residues in additional allowed regions [a,b,l,p] 10 11.4% Residues in generously allowed regions [~a,~b,~l,~p] 0 .0% Residues in disallowed regions [XX] 0 .0% ---- ------ Number of non-glycine and non-proline residues 88 100.0% Number of end-residues (excl. Gly and Pro) 2 Number of glycine residues 7 Number of proline residues 5 ---- Total number of residues 102 Based on the analysis of 118 structures of resolution of at least 2.0 Angstroms and R-factor no greater than 20%, a good quality model would be expected to have over 90% in the most favoured regions [E,H,L]. S T E R E O C H E M I S T R Y O F M A I N - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. %-tage residues in A, B, L 88 88.6 83.8 10.0 .5 Inside b. Omega angle st dev 101 4.4 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 1.8 3.1 1.6 -.8 Inside e. H-bond energy st dev 58 .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 6.8 18.1 6.5 -1.7 BETTER b. Chi-1 trans st dev 35 6.7 19.0 5.3 -2.3 BETTER c. Chi-1 gauche plus st dev 37 6.9 17.5 4.9 -2.2 BETTER d. Chi-1 pooled st dev 88 7.8 18.2 4.8 -2.1 BETTER e. Chi-2 trans st dev 23 4.3 20.4 5.0 -3.2 BETTER M O R R I S E T A L . C L A S S I F I C A T I O N Mean St.dev Classification Parameter m s 1 2 3 4 Value Class --------- ---- --- ------------------------------------ ----- ----- Phi-psi distribution - - >75.0% >65.0% >55.0% <55.0% 88.6 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 8.7 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .87 2 Residue-by-residue listing for refined_19 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.46 Chi1-chi2 distribution -.23 Chi1 only -.16 Chi3 & chi4 .42 Omega -.25 ------ -.23 ===== Main-chain covalent forces:- Main-chain bond lengths -.28 Main-chain bond angles .35 ------ .09 ===== OVERALL AVERAGE -.13 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.