Residue-by-residue listing for refined_6 Page 1 ---------------------------------------- This listing highlights the residues in the structure which may need investigation. The ideal values and standard deviations against which the structure has been compared are shown in the following table: <------------------------------- I D E A L V A L U E S -------------------------------> Chi-1 dihedral Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality g(-) trans g(+) Chi-2 phi helix psi rt-hand lf-hand bond dihedral en. C-alpha ------------------------------------------------------------------------------------------ Ideal value 64.1 183.6 -66.7 177.4 -65.4 -65.3 -39.4 96.8 -85.8 2.0 180.0 -2.0 33.9 Standard deviation 15.7 16.8 15.0 18.5 11.2 11.9 11.3 14.8 10.7 .1 5.8 .8 3.5 ------------------------------------------------------------------------------------------ In the listing below, properties that deviate from these values are highlighted by asterisks and plus-signs. Each asterisk represents one standard deviation, and each plus-sign represents half a standard deviation. So, a highlight such as +***, indicates that the value of the parameter is between 3.5 and 4.0 standard deviations from the ideal value shown above. Where the deviation is greater than 4.5 standard deviations its numerical value is shown; for example, *5.5*. The final column gives the maximum deviation in each row, while the maximum column deviations are shown at the end of the listing. Also at the end are the keys to the codes used for the secondary structure and Ramachandran plot assignments. Full print-out. ................................................................................................................................... Residue Kabsch Region --------- Sander of No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev ----------------------------------------------------------------------------------------------------------------------------------- 1 GLU 1 - - 180.9 - - - - - - - - 180.7 - 34.3 - 2 ALA 2 B - - - - - - - - - - 177.6 - 35.1 - 3 GLU 3 B - 182.5 - 180.7 - - - - - - 187.3 - 33.7 - * * 4 VAL 4 B - 185.7 - - - - - - - - 174.2 -.9 34.1 - * * 5 HIS 5 B - - -62.4 - - - - - - - 183.1 - 34.4 - 6 ASN 6 S ~a - 188.5 - - - - - - - - 174.6 - 35.2 - ** ** 7 GLN 7 S b - - -60.3 - - - - - - - 175.4 - 35.7 - 8 LEU 8 E B 57.4 - - 168.3 - - - - - - 183.2 -1.8 30.3 - * * 9 GLU 9 E B - - -60.9 - - - - - - - 180.3 -1.3 34.0 - 10 ILE 10 E B - - -58.1 178.6 - - - - - - 172.8 -3.2 34.3 - * +* +* 11 LYS 11 E B 51.9 - - 166.0 - - - - - - 183.7 -3.2 32.7 - +* +* 12 PHE 12 E B - - -56.9 - - - - - - - 179.1 - 36.1 - 13 ARG 13 E B 49.0 - - 175.6 - - - - - - 177.3 -2.4 29.2 - * * 14 LEU 14 t b - - -67.3 173.9 - - - - - - 177.4 -3.2 37.0 - +* +* 15 THR 15 T A - 191.8 - - - - - - - - 177.3 - 33.0 - 16 ASP 16 T A - - -61.1 - - - - - - - 179.0 - 35.8 - 17 GLY 17 t - - - - - - - - - - - 179.5 -1.7 - - 18 SER 18 B - - -56.0 - - - - - - - 185.2 - 35.1 - 19 ASP 19 B B 57.8 - - - - - - - - - 181.1 - 31.9 - 20 ILE 20 B - - -59.8 177.9 - - - - - - 176.4 -1.6 36.0 - Residue-by-residue listing for refined_6 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 ----------------------------------------------------------------------------------------------------------------------------------- 21 GLY 21 - - - - - - - - - - - 186.3 - - - * * 22 PRO 22 - - - - - -72.5 - - - - - 178.5 - 37.3 - 23 LYS 23 E B - 180.3 - 173.7 - - - - - - 183.5 -2.0 34.5 - 24 ALA 24 E B - - - - - - - - - - 178.4 - 34.0 - 25 PHE 25 E B - - -52.4 - - - - - - - 181.9 -3.4 35.6 - +* +* 26 PRO 26 t - - - - - -71.4 - - - - - 177.6 - 38.2 - * * 27 ASP 27 T A - 172.2 - - - - - - - - 179.9 - 35.2 - 28 ALA 28 T A - - - - - - - - - - 182.4 - 34.4 - 29 THR 29 t B - 198.2 - - - - - - - - 179.8 -1.8 31.9 - 30 THR 30 h B 57.1 - - - - - - - - - 178.2 - 34.1 - 31 VAL 31 H A - 177.6 - - - -68.2 -27.5 - - - 175.4 -3.5 33.5 - * ** ** 32 SER 32 H A - 183.7 - - - -61.6 -43.7 - - - 177.9 -2.0 33.7 - 33 ALA 33 H A - - - - - -68.7 -35.8 - - - 176.8 - 33.7 - 34 LEU 34 H A - 172.3 - - - -60.4 -41.7 - - - 177.8 -2.0 35.4 - 35 LYS 35 H A - 186.5 - 183.1 - -67.9 -42.7 - - - 177.3 -2.6 33.8 - 36 GLU 36 H A - - -63.5 - - -58.2 -40.8 - - - 179.6 -2.3 35.4 - 37 THR 37 H A - - -57.3 - - -68.9 -40.3 - - - 180.1 -2.7 32.9 - 38 VAL 38 H A 76.8 - - - - -62.5 -34.8 - - - 176.3 -2.2 31.6 - 39 ILE 39 H A - - -54.3 176.1 - -64.1 -36.1 - - - 180.9 -1.8 35.7 - 40 SER 40 H A - - -55.7 - - -75.3 -29.1 - - - 177.4 -1.2 34.8 - * * 41 GLU 41 H A - - -58.6 - - -73.2 -35.2 - - - 178.2 -1.9 35.5 - 42 TRP 42 h B - 190.6 - - - - - - - - 170.7 -1.8 36.9 - +* +* 43 PRO 43 - - - - - -43.3 - - - - - 186.0 - 39.4 - +* * +* +* 44 ARG 44 S A - 188.1 - 175.6 - - - - - - 177.5 - 34.3 - 45 GLU 45 S A - 198.6 - - - - - - - - 180.5 - 34.3 - 46 LYS 46 ~l - 164.7 - - - - - - - - 181.7 - 28.0 - ** * +* ** 47 GLU 47 B 56.3 - - 179.2 - - - - - - 181.5 - 34.3 - 48 ASN 48 S l 62.2 - - - - - - - - - 181.4 - 29.7 - * * 49 GLY 49 S - - - - - - - - - - - 176.5 - - - 50 PRO 50 - - - - - -109.1 - - - - - 169.1 - 41.4 - +*** +* ** +*** 51 LYS 51 b - - -83.5 186.7 - - - - - - 181.5 - 31.1 - * * 52 THR 52 t B 40.1 - - - - - - - - - 188.9 - 30.7 - +* +* +* 53 VAL 53 T A - 181.0 - - - - - - - - 187.3 - 34.1 - * * 54 LYS 54 T A - - -61.7 179.3 - - - - - - 187.1 - 32.6 - * * 55 GLU 55 T a 63.5 - - - - - - - - - 186.2 - 32.4 - * * 56 VAL 56 t B - 174.1 - - - - - - - - 178.3 -1.9 32.4 - 57 LYS 57 E B - - -64.5 - - - - - - - 173.1 -1.1 34.8 - * * * 58 LEU 58 E B - - -62.6 - - - - - - - 180.2 - 34.7 - 59 ILE 59 E B - - -60.7 181.6 - - - - - - 179.9 -2.8 33.5 - * * 60 SER 60 E B - 184.4 - - - - - - - - 179.9 -2.6 34.1 - Residue-by-residue listing for refined_6 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 ----------------------------------------------------------------------------------------------------------------------------------- 61 ALA 61 T l - - - - - - - - - - 181.5 - 32.4 - 62 GLY 62 T - - - - - - - - - - - 178.6 - - - 63 LYS 63 E B - - -81.7 - - - - - - - 177.6 -1.7 34.8 - * * 64 VAL 64 E B 60.2 - - - - - - - - - 181.6 - 32.7 - 65 LEU 65 e B - - -70.1 - - - - - - - 175.2 -3.1 33.9 - * * 66 GLU 66 t B - - -75.6 - - - - - - - 187.5 - 33.5 - * * 67 ASN 67 T A 69.7 - - - - - - - - - 185.0 - 32.8 - 68 SER 68 T A - - -54.3 - - - - - - - 177.4 - 33.7 - 69 LYS 69 t B - - -59.4 - - - - - - - 172.2 -1.5 36.3 - * * 70 THR 70 h B 53.7 - - - - - - - - - 176.0 - 36.2 - 71 VAL 71 H A - 179.1 - - - -61.7 -40.8 - - - 177.5 -2.1 33.2 - 72 LYS 72 H A - 175.6 - 180.0 - -63.4 -45.6 - - - 185.6 -2.1 34.3 - 73 ASP 73 H A - 193.1 - - - -65.0 -37.8 - - - 183.6 - 34.6 - 74 TYR 74 H A - 203.7 - - - -85.1 -18.4 - - - 179.4 -2.0 34.3 - * +* +* +* 75 ARG 75 h B - 184.2 - - - - - - - - 178.0 -1.2 36.6 - * * 76 SER 76 B - - -55.6 - - - - - - - 180.4 - 35.4 - 77 PRO 77 S - - - - - -52.2 - - - - - 181.3 - 38.9 - * * * 78 VAL 78 S ~l - 175.7 - - - - - - - - 176.6 - 31.8 - ** ** 79 SER 79 XX - - -57.2 - - - - - - - 179.4 - 32.0 - **** **** 80 ASN 80 B 56.0 - - - - - - - - - 181.1 - 33.5 - 81 LEU 81 B - - -61.7 178.3 - - - - - - 180.0 - 36.2 - 82 ALA 82 S b - - - - - - - - - - 184.2 - 34.3 - 83 GLY 83 S - - - - - - - - - - - 181.1 -3.7 - - ** ** 84 ALA 84 e B - - - - - - - - - - 180.6 - 34.2 - 85 VAL 85 E B - 182.4 - - - - - - - - 179.3 - 34.0 - 86 THR 86 E B - - -55.4 - - - - - - - 176.7 -3.2 36.1 - * * 87 THR 87 E B - - -53.1 - - - - - - - 180.7 -.5 35.8 - ** ** 88 MET 88 E B 60.7 - - 175.5 - - - - - - 181.2 -2.5 30.3 - * * 89 HIS 89 E B - - -62.5 - - - - - - - 178.9 -2.9 35.1 - * * 90 VAL 90 E B - 179.4 - - - - - - - - 182.5 -2.9 34.0 - * * 91 ILE 91 E B - - -75.7 - - - - - - - 188.0 -2.6 33.1 - * * 92 ILE 92 B - - -57.5 - - - - - - - 170.7 -.6 36.9 - +* +* +* 93 GLN 93 B - - -72.0 184.8 - - - - - - 170.3 - 34.8 - +* +* 94 ALA 94 B - - - - - - - - - - 182.8 - 34.3 - 95 PRO 95 - - - - - -72.8 - - - - - 177.4 - 38.8 - * * 96 VAL 96 S b - 183.1 - - - - - - - - 178.7 - 31.5 - 97 THR 97 b - - -53.3 - - - - - - - 190.4 -2.0 35.9 - +* +* Residue-by-residue listing for refined_6 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 ----------------------------------------------------------------------------------------------------------------------------------- 98 GLU 98 B - 185.1 - 182.4 - - - - - - 170.7 - 33.2 - +* +* 99 LYS 99 b - 181.5 - 182.9 - - - - - - 189.0 -.6 32.7 - +* +* +* 100 GLU 100 B - - -58.9 182.5 - - - - - - 180.8 - 31.3 - 101 LYS 101 - - 176.7 - 178.1 - - - - - - - - 34.8 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** +* * * +*** +* +* +* ** ** **** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 58.2 183.3 -61.7 178.3 -70.2 -66.9 -36.7 - - - 179.8 -2.1 34.2 Standard deviations: 8.5 8.4 7.7 4.9 22.7 6.9 7.2 - - - 4.3 .8 2.1 Numbers of values: 15 31 36 23 6 15 15 0 0 0 100 44 96 0 KEY TO CODES: ------------ Regions of the Ramachandran plot Secondary structure (extended Kabsch/Sander) -------------------------------- -------------------------------------------- A - Core alpha B - residue in isolated beta-bridge a - Allowed alpha E - extended strand, participates in beta-ladder ~a - Generous alpha ** Generous G - 3-helix (3/10 helix) B - Core beta H - 4-helix (alpha-helix) b - Allowed beta I - 5-helix (pi-helix) ~b - Generous beta ** Generous S - bend L - Core left-handed alpha T - hydrogen-bonded turn l - Allowed left-handed alpha ~l - Generous left-handed alpha ** Generous e - extension of beta-strand p - Allowed epsilon g - extension of 3/10 helix ~p - Generous epsilon ** Generous h - extension of alpha-helix XX - Outside major areas **** Disallowed Residue-by-residue listing for refined_6 Page 5 ---------------------------------------- M A I N C H A I N B O N D L E N G T H S A N D B O N D A N G L E S ..................................... Small molecule data ......................................... <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N --------------------------------------------------------------------------------------------------- Any - 1.231 - - - - - - - - - - ( .020) Pro 1.341 - - - 1.466 122.60 116.90 - - 111.80 103.00 122.00 ( .016) ( .015) ( 5.00) ( 1.50) ( 2.50) ( 1.10) ( 1.40) Except Pro 1.329 - - - - - - - - - - 123.00 ( .014) ( 1.60) Gly - - 1.516 - 1.451 120.60 116.40 120.80 - 112.50 - - ( .018) ( .016) ( 1.70) ( 2.10) ( 2.10) ( 2.90) Except Gly - - 1.525 - - - - 120.80 - - - - ( .021) ( 1.70) Ala - - - 1.521 - - - - 110.50 - 110.40 - ( .033) ( 1.50) ( 1.50) Ile,Thr,Val - - - 1.540 - - - - 109.10 - 111.50 - ( .027) ( 2.20) ( 1.70) Except Gly,Pro - - - - 1.458 121.70 116.20 - - 111.20 - - ( .019) ( 1.80) ( 2.00) ( 2.80) The rest - - - 1.530 - - - - 110.10 - 110.50 - ( .020) ( 1.90) ( 1.70) Note. The table above shows the mean values obtained from small molecule data by Engh & Huber (1991). The values shown in brackets are standard deviations ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 1 GLU 1 - 1.235 1.515 1.533 1.453 - 116.14 120.88 110.52 109.10 110.64 122.94 2 ALA 2 1.305 1.230 1.498 1.527 1.443 122.43 116.98 119.94 109.77 108.82 110.40 123.07 +* * +* 3 GLU 3 1.303 1.234 1.509 1.521 1.422 121.04 116.07 120.89 111.36 107.51 111.16 123.03 +* +* * +* 4 VAL 4 1.294 1.218 1.508 1.551 1.434 121.39 115.08 121.08 109.32 110.97 111.80 123.80 ** * ** 5 HIS 5 1.294 1.239 1.494 1.539 1.448 123.80 116.79 120.21 108.83 106.99 112.96 122.99 +** * * +* * +** 6 ASN 6 1.301 1.235 1.499 1.547 1.464 121.38 114.75 121.24 110.38 107.95 109.95 124.01 +* * * +* 7 GLN 7 1.310 1.214 1.525 1.539 1.441 123.27 119.21 119.41 109.93 106.11 109.96 121.36 * +* +* * +* 8 LEU 8 1.303 1.229 1.522 1.550 1.452 118.21 117.02 120.40 111.85 110.97 114.31 122.58 +* +* ** ** 9 GLU 9 1.324 1.217 1.506 1.549 1.451 121.05 116.57 120.96 108.09 110.01 113.40 122.47 * +* +* 10 ILE 10 1.301 1.235 1.526 1.566 1.438 121.57 115.61 120.79 109.82 110.62 111.23 123.52 +* * +* 11 LYS 11 1.315 1.243 1.519 1.539 1.432 122.96 116.17 120.70 110.31 109.08 113.25 123.13 * +* +* Residue-by-residue listing for refined_6 Page 6 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 12 PHE 12 1.298 1.227 1.518 1.525 1.446 121.87 117.54 119.75 108.94 110.39 109.07 122.71 ** ** 13 ARG 13 1.319 1.222 1.512 1.534 1.458 121.54 114.71 120.97 111.77 114.55 114.01 124.28 * ** ** 14 LEU 14 1.335 1.237 1.526 1.542 1.471 124.82 116.80 120.73 107.37 110.87 109.20 122.35 +* * +* 15 THR 15 1.332 1.235 1.540 1.568 1.454 120.62 114.37 122.04 111.22 108.44 112.33 123.56 * * 16 ASP 16 1.332 1.233 1.525 1.542 1.465 123.89 115.89 121.01 108.06 110.00 110.57 123.09 * * * 17 GLY 17 1.326 1.222 1.518 - 1.448 121.81 116.68 120.48 - 112.86 - 122.82 18 SER 18 1.313 1.237 1.519 1.517 1.452 122.03 117.15 120.19 110.59 109.60 108.97 122.65 * * 19 ASP 19 1.311 1.227 1.506 1.538 1.430 120.98 113.76 122.02 110.70 113.68 112.31 124.22 * * * * * 20 ILE 20 1.297 1.243 1.521 1.569 1.439 124.74 116.70 119.52 109.24 108.01 110.17 123.61 ** * +* * ** 21 GLY 21 1.329 1.238 1.522 - 1.456 121.95 118.47 119.96 - 111.63 - 121.57 22 PRO 22 1.339 1.253 1.514 1.520 1.441 121.83 114.19 121.89 111.20 113.71 104.24 123.91 * +* +* * * +* 23 LYS 23 1.293 1.220 1.509 1.539 1.435 123.36 117.70 119.37 111.81 107.71 109.71 122.92 +** * * +** 24 ALA 24 1.308 1.233 1.503 1.518 1.447 120.86 115.30 121.08 109.95 110.98 110.89 123.61 +* * +* 25 PHE 25 1.301 1.230 1.500 1.528 1.434 122.93 118.45 120.02 108.91 106.54 111.11 121.51 +* * * * +* +* 26 PRO 26 1.309 1.216 1.518 1.538 1.444 121.76 115.25 121.28 110.33 112.81 104.27 123.45 +* * * * * +* 27 ASP 27 1.304 1.237 1.538 1.539 1.461 123.86 115.03 121.83 111.61 110.11 107.79 123.10 +* * +* +* 28 ALA 28 1.322 1.237 1.539 1.523 1.448 122.89 118.17 119.65 109.78 113.12 109.78 122.18 29 THR 29 1.327 1.251 1.546 1.577 1.461 120.42 116.56 120.79 111.28 110.26 113.19 122.55 * * * 30 THR 30 1.314 1.235 1.535 1.553 1.444 121.56 116.35 121.04 109.47 110.86 111.56 122.61 * * 31 VAL 31 1.319 1.235 1.527 1.544 1.454 122.28 116.52 121.06 110.32 110.43 111.64 122.42 32 SER 32 1.321 1.233 1.528 1.541 1.438 120.75 116.02 120.56 111.28 108.48 111.00 123.34 * * 33 ALA 33 1.336 1.214 1.521 1.518 1.452 122.43 116.47 120.42 110.84 110.21 110.57 123.09 34 LEU 34 1.331 1.235 1.535 1.532 1.429 123.35 115.88 121.20 111.44 109.74 107.89 122.90 +* +* +* 35 LYS 35 1.325 1.208 1.529 1.535 1.444 121.65 116.44 120.52 110.88 109.18 110.93 123.01 * * 36 GLU 36 1.329 1.245 1.545 1.538 1.471 122.58 115.72 121.55 109.16 110.09 109.87 122.73 37 THR 37 1.318 1.217 1.527 1.541 1.434 122.39 118.13 119.56 110.90 111.90 111.47 122.27 * * 38 VAL 38 1.338 1.228 1.532 1.570 1.470 120.17 115.29 121.05 110.77 109.74 114.20 123.66 * +* +* 39 ILE 39 1.328 1.218 1.535 1.556 1.465 122.90 115.56 121.35 107.97 109.41 111.01 123.09 40 SER 40 1.320 1.234 1.540 1.524 1.449 122.62 116.23 120.77 110.18 111.06 109.46 122.99 41 GLU 41 1.332 1.236 1.520 1.526 1.442 122.68 114.61 121.58 109.63 109.16 109.62 123.81 42 TRP 42 1.308 1.239 1.533 1.554 1.440 123.86 119.04 119.15 110.43 107.42 107.45 121.53 +* * * * * +* +* 43 PRO 43 1.361 1.230 1.529 1.523 1.457 122.21 115.58 120.76 110.26 110.07 102.65 123.66 * * * Residue-by-residue listing for refined_6 Page 7 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 44 ARG 44 1.313 1.236 1.531 1.527 1.456 123.63 116.33 120.97 111.89 111.74 108.24 122.69 * * * * 45 GLU 45 1.320 1.216 1.545 1.554 1.449 121.49 115.91 120.62 112.44 107.72 109.22 123.25 * * * * 46 LYS 46 1.341 1.232 1.525 1.571 1.464 124.24 114.82 121.59 116.34 113.48 111.63 123.57 ** * *** *** 47 GLU 47 1.327 1.244 1.530 1.522 1.426 123.88 115.63 119.81 110.48 109.86 110.44 124.56 +* * +* 48 ASN 48 1.352 1.240 1.526 1.564 1.504 126.08 115.29 121.53 111.74 112.83 114.21 123.03 +* +* ** ** ** ** 49 GLY 49 1.307 1.235 1.504 - 1.423 122.20 118.89 119.97 - 109.91 - 121.03 +* +* * * +* 50 PRO 50 1.316 1.233 1.548 1.512 1.430 122.28 113.67 122.28 108.83 114.95 100.59 124.03 +* * ** ** * ** * ** 51 LYS 51 1.302 1.208 1.476 1.539 1.443 126.72 114.77 120.93 109.86 107.06 116.87 124.00 +* * ** +** * +*** +*** 52 THR 52 1.286 1.236 1.541 1.551 1.418 123.23 116.47 120.81 114.18 111.70 111.32 122.72 *** ** ** *** 53 VAL 53 1.307 1.249 1.526 1.559 1.458 123.19 116.42 120.73 109.33 113.11 110.96 122.83 +* +* 54 LYS 54 1.307 1.228 1.509 1.524 1.448 121.42 117.51 119.91 110.52 113.52 111.37 122.53 +* +* 55 GLU 55 1.301 1.238 1.527 1.533 1.459 119.62 117.53 120.01 110.02 115.11 111.54 122.44 +* * * +* 56 VAL 56 1.307 1.247 1.534 1.549 1.453 120.74 114.98 121.50 111.34 113.81 110.83 123.52 +* * +* 57 LYS 57 1.333 1.237 1.516 1.545 1.457 123.41 115.75 120.49 106.36 110.62 113.58 123.76 +* +* +* 58 LEU 58 1.316 1.235 1.533 1.569 1.452 122.47 117.61 119.76 109.18 107.30 112.19 122.61 +* * +* 59 ILE 59 1.323 1.235 1.525 1.569 1.468 122.00 115.81 121.30 109.97 110.86 111.99 122.89 * * 60 SER 60 1.308 1.242 1.527 1.544 1.432 122.20 115.97 120.17 111.12 109.02 110.49 123.79 +* * +* 61 ALA 61 1.341 1.233 1.530 1.533 1.480 124.54 115.87 121.43 111.35 111.70 111.34 122.64 * +* +* 62 GLY 62 1.313 1.229 1.510 - 1.438 120.93 116.40 120.65 - 111.96 - 122.95 * * 63 LYS 63 1.316 1.236 1.505 1.533 1.423 123.00 116.66 120.18 108.89 109.85 111.55 123.16 +* +* 64 VAL 64 1.307 1.225 1.521 1.568 1.443 121.07 116.46 120.75 111.31 108.69 112.72 122.70 +* * * +* 65 LEU 65 1.294 1.250 1.536 1.536 1.430 122.07 115.66 120.97 110.44 112.25 110.26 123.36 ** * ** 66 GLU 66 1.325 1.228 1.535 1.541 1.467 123.25 116.73 120.38 110.07 109.75 111.89 122.87 67 ASN 67 1.324 1.233 1.533 1.551 1.480 122.82 117.61 120.14 109.28 114.14 112.18 122.24 * * * * 68 SER 68 1.314 1.230 1.533 1.528 1.449 121.13 116.22 121.31 111.39 111.34 109.71 122.46 * * 69 LYS 69 1.314 1.226 1.506 1.534 1.438 121.82 116.65 120.38 108.04 108.77 110.33 122.95 * * * * 70 THR 70 1.289 1.258 1.513 1.530 1.417 122.10 117.66 119.47 109.10 106.74 109.99 122.86 +** * ** +* +** 71 VAL 71 1.316 1.232 1.533 1.549 1.446 120.44 115.91 120.51 110.62 109.39 112.12 123.54 72 LYS 72 1.336 1.229 1.521 1.542 1.461 122.78 116.74 120.44 108.53 112.30 111.59 122.82 Residue-by-residue listing for refined_6 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 ----------------------------------------------------------------------------------------------------------------------------------- 73 ASP 73 1.321 1.234 1.509 1.525 1.463 121.21 115.98 121.04 108.57 111.22 111.31 122.97 74 TYR 74 1.317 1.232 1.539 1.532 1.439 120.75 115.85 120.87 110.77 110.01 109.97 123.27 75 ARG 75 1.322 1.250 1.523 1.534 1.444 124.13 116.23 120.70 110.64 109.27 107.03 123.05 * ** ** 76 SER 76 1.306 1.239 1.536 1.521 1.418 121.64 117.71 120.02 110.79 108.41 108.93 122.20 +* ** ** 77 PRO 77 1.340 1.251 1.531 1.526 1.471 123.20 115.15 120.54 110.21 112.75 103.06 124.30 * +* +* 78 VAL 78 1.330 1.244 1.534 1.527 1.442 125.08 114.33 121.49 111.68 112.81 111.60 124.16 +* * +* 79 SER 79 1.323 1.242 1.545 1.535 1.463 125.03 115.10 121.82 111.44 113.76 111.06 123.07 +* +* 80 ASN 80 1.316 1.237 1.518 1.552 1.450 123.83 117.14 120.12 110.87 109.41 111.55 122.75 * * * 81 LEU 81 1.316 1.227 1.510 1.485 1.394 122.08 114.61 121.19 109.34 111.22 108.26 124.18 ** *** * *** 82 ALA 82 1.294 1.232 1.502 1.522 1.439 124.83 116.51 120.23 110.39 106.68 111.46 123.21 ** * +* +* ** 83 GLY 83 1.303 1.233 1.508 - 1.440 120.98 115.39 121.67 - 109.77 - 122.92 +* +* 84 ALA 84 1.308 1.231 1.500 1.516 1.433 122.37 116.36 120.13 110.64 109.71 110.54 123.51 * * * * 85 VAL 85 1.306 1.236 1.520 1.552 1.436 121.66 115.32 121.22 109.73 109.46 111.99 123.42 +* * +* 86 THR 86 1.289 1.230 1.527 1.542 1.426 123.35 116.86 120.45 108.91 109.52 109.67 122.68 +** +* * +** 87 THR 87 1.298 1.233 1.528 1.542 1.428 121.58 117.44 120.34 109.41 108.09 109.89 122.21 ** +* * ** 88 MET 88 1.311 1.244 1.498 1.537 1.448 120.36 114.72 121.25 111.67 112.22 114.00 124.00 * * ** ** 89 HIS 89 1.303 1.238 1.495 1.538 1.436 122.92 115.55 120.81 109.23 108.99 110.99 123.62 +* * * +* 90 VAL 90 1.286 1.238 1.495 1.547 1.423 122.40 114.65 121.42 110.80 108.58 111.44 123.92 *** * +* *** 91 ILE 91 1.279 1.233 1.510 1.560 1.420 122.77 114.62 121.22 112.45 109.13 110.95 124.15 +*** +* +* +*** 92 ILE 92 1.303 1.237 1.532 1.564 1.433 123.61 116.42 120.56 107.94 110.93 109.32 123.00 +* * * * +* 93 GLN 93 1.311 1.221 1.489 1.531 1.443 122.50 116.80 120.23 106.55 108.45 114.03 122.93 * +* +* ** ** 94 ALA 94 1.281 1.233 1.512 1.523 1.422 120.19 117.80 120.15 111.15 106.21 110.92 122.04 *** +* +* *** 95 PRO 95 1.332 1.250 1.512 1.531 1.454 122.25 116.37 120.65 110.21 111.85 103.58 122.97 96 VAL 96 1.321 1.235 1.523 1.544 1.439 120.82 113.36 122.24 111.34 109.85 113.61 124.18 * * * * 97 THR 97 1.286 1.237 1.518 1.560 1.424 126.03 116.12 120.89 109.32 103.88 111.15 122.81 *** +* ** +** *** 98 GLU 98 1.299 1.241 1.513 1.521 1.428 120.78 113.57 121.89 110.48 114.09 110.59 124.54 ** +* * * ** 99 LYS 99 1.296 1.232 1.500 1.536 1.419 125.98 115.64 120.80 110.76 104.96 114.37 123.43 ** * ** ** ** ** ** 100 GLU 100 1.303 1.234 1.510 1.527 1.441 121.80 114.20 121.65 112.80 112.99 111.16 124.13 +* * * +* 101 LYS 101 1.301 - 1.510 1.544 1.428 124.62 - - 111.20 106.83 110.13 - +* +* +* +* +* Residue-by-residue listing for refined_6 Page 9 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: +*** * ** ** *** +** ** *** +** +*** +* +*** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_6 Page 10 ---------------------------------------- A N A L Y S I S O F M A I N C H A I N B O N D L E N G T H S A N D B O N D A N G L E S +------------------+ | BOND LENGTHS | +------------------+ ------------------------------------------------------------------------------------------------------------- (Small molecule data) Number of Min Max Mean Standard Bond X-PLOR labelling Mean St. dev values value value value deviation ------------------------------------------------------------------------------------------------------------- C-N C-NH1 (except Pro) 1.329 .014 94 1.279 1.352 1.313 .015 +*** +* * C-N (Pro) 1.341 .016 6 1.309 1.361 1.333 .017 +* * C-O C-O 1.231 .020 100 1.208 1.258 1.234 .009 * * CA-C CH1E-C (except Gly) 1.525 .021 96 1.476 1.548 1.521 .014 ** * CH2G*-C (Gly) 1.516 .018 5 1.504 1.522 1.512 .007 CA-CB CH1E-CH3E (Ala) 1.521 .033 8 1.516 1.533 1.522 .005 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 26 1.527 1.577 1.554 .012 * CH1E-CH2E (the rest) 1.530 .020 62 1.485 1.571 1.535 .013 ** ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.394 1.504 1.445 .017 *** ** NH1-CH2G* (Gly) 1.451 .016 5 1.423 1.456 1.441 .011 +* N-CH1E (Pro) 1.466 .015 6 1.430 1.471 1.450 .013 ** * ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_6 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 89 113.36 119.21 116.14 1.16 * +* CH2G*-C-NH1 (Gly) 116.4 2.1 5 115.39 118.89 117.17 1.31 * CH1E-C-N (Pro) 116.9 1.5 6 113.67 116.37 115.03 .88 ** * O-C-N O-C-NH1 (except Pro) 123.0 1.6 94 121.03 124.56 123.06 .70 * O-C-N (Pro) 122.0 1.4 6 122.97 124.30 123.72 .43 +* * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.21 126.72 122.50 1.56 +* +** C-NH1-CH2G* (Gly) 120.6 1.7 5 120.93 122.20 121.57 .52 C-N-CH1E (Pro) 122.6 5.0 6 121.76 123.20 122.26 .47 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 95 119.15 122.28 120.75 .68 CH2G*-C-O (Gly) 120.8 2.1 5 119.96 121.67 120.54 .63 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 8 109.77 111.35 110.48 .57 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 26 107.94 114.18 110.30 1.36 ** CH2E-CH1E-C (the rest) 110.1 1.9 62 106.36 116.34 110.27 1.55 +* *** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 103.88 115.11 109.99 2.24 +** * NH1-CH2G*-C (Gly) 112.5 2.9 5 109.77 112.86 111.22 1.20 N-CH1E-C (Pro) 111.8 2.5 6 110.07 114.95 112.69 1.51 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 8 109.78 111.46 110.74 .50 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 26 109.32 114.20 111.47 1.14 * +* N-CH1E-CH2E (Pro) 103.0 1.1 6 100.59 104.27 103.06 1.25 ** * NH1-CH1E-CH2E (the rest) 110.5 1.7 56 107.03 116.87 110.99 1.98 ** +*** ------------------------------------------------------------------------------------------------------------- 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_6 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] 74 84.1% Residues in additional allowed regions [a,b,l,p] 10 11.4% Residues in generously allowed regions [~a,~b,~l,~p] 3 3.4% 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 5 Number of proline residues 6 ---- Total number of residues 101 Based on the analysis of 118 structures of resolution of at least 2.0 Angstroms and R-factor no greater than 20%, a good quality model would be expected to have over 90% in the most favoured regions [E,H,L]. S T E R E O C H E M I S T R Y O F M A I N - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. %-tage residues in A, B, L 88 84.1 83.8 10.0 .0 Inside b. Omega angle st dev 100 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 96 2.1 3.1 1.6 -.6 Inside e. H-bond energy st dev 44 .8 .8 .2 .0 Inside f. Overall G-factor 101 -.1 -.4 .3 1.0 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 15 8.5 18.1 6.5 -1.5 BETTER b. Chi-1 trans st dev 31 8.4 19.0 5.3 -2.0 BETTER c. Chi-1 gauche plus st dev 36 7.7 17.5 4.9 -2.0 BETTER d. Chi-1 pooled st dev 82 9.1 18.2 4.8 -1.9 BETTER e. Chi-2 trans st dev 23 4.9 20.4 5.0 -3.1 BETTER M O R R I S E T A L . C L A S S I F I C A T I O N Mean St.dev Classification Parameter m s 1 2 3 4 Value Class --------- ---- --- ------------------------------------ ----- ----- Phi-psi distribution - - >75.0% >65.0% >55.0% <55.0% 84.1 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 9.2 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .82 2 Residue-by-residue listing for refined_6 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.47 Chi1-chi2 distribution -.29 Chi1 only .00 Chi3 & chi4 .02 Omega -.18 ------ -.24 ===== Main-chain covalent forces:- Main-chain bond lengths .01 Main-chain bond angles .28 ------ .17 ===== OVERALL AVERAGE -.09 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.