Residue-by-residue listing for refined_17 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 - - - -64.0 181.0 - - - - - - 179.2 - 34.1 - 2 ALA 2 ~l - - - - - - - - - - 180.4 - 31.4 - ** ** 3 ASP 3 B - - -66.7 - - - - - - - 179.3 - 33.6 - 4 THR 4 S A - - -55.7 - - - - - - - 177.6 -1.2 33.9 - * * 5 GLY 5 S - - - - - - - - - - - 178.9 - - - 6 GLU 6 B 58.9 - - - - - - - - - 181.6 - 32.0 - 7 VAL 7 E B - - -63.1 - - - - - - - 178.8 -1.0 33.3 - * * 8 GLN 8 E B - - -56.6 180.6 - - - - - - 176.7 - 35.9 - 9 PHE 9 E B - 186.3 - - - - - - - - 177.2 -1.9 35.6 - 10 MET 10 E B - - -64.8 180.4 - - - - - - 178.4 - 34.5 - 11 LYS 11 E B - 174.4 - 175.5 - - - - - - 168.3 -1.1 33.7 - ** * ** 12 PRO 12 E - - - - - -80.4 - - - - - 185.6 - 39.5 - * +* +* 13 PHE 13 e B - - -63.5 - - - - - - - 174.5 -.8 32.8 - +* +* 14 ILE 14 h B - - -63.2 - - - - - - - 188.3 - 35.0 - * * 15 SER 15 H A 51.4 - - - - -57.8 -31.3 - - - 178.3 -.7 29.9 - +* * +* 16 GLU 16 H A - 183.4 - 184.3 - -62.8 -30.9 - - - 183.8 - 35.0 - 17 LYS 17 H A - 182.8 - 175.2 - -99.7 -34.1 - - - 179.1 -1.7 32.8 - +** +** 18 SER 18 H A - 182.2 - - - -62.5 -23.1 - - - 177.8 -3.1 33.9 - * * * Residue-by-residue listing for refined_17 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 - - -59.8 - - - - - - - 182.5 -1.5 34.1 - 20 LYS 20 T a - - -72.7 - - - - - - - 184.9 -1.8 31.6 - 21 SER 21 t B 54.8 - - - - - - - - - 170.0 -2.6 35.0 - +* +* 22 LEU 22 E B - 191.4 - - - - - - - - 185.1 -1.4 35.1 - 23 GLU 23 E B - 182.5 - - - - - - - - 177.4 -.5 36.7 - +* +* 24 ILE 24 E B - - -65.2 - - - - - - - 178.2 -1.6 33.6 - 25 PRO 25 t - - - - - -64.0 - - - - - 184.6 - 38.0 - * * 26 LEU 26 T A - - -66.0 - - - - - - - 181.7 - 33.4 - 27 GLY 27 g - - - - - - - - - - - 183.0 - - - 28 PHE 28 G A - 192.6 - - - - - - - - 177.4 -.8 33.0 - +* +* 29 ASN 29 G A - 180.1 - - - - - - - - 184.4 -.9 36.3 - * * 30 GLU 30 G A - 197.6 - - - - - - - - 182.9 -.9 35.0 - +* +* 31 TYR 31 G A - - -66.6 - - - - - - - 181.0 -1.6 33.1 - 32 PHE 32 g B - - -58.5 - - - - - - - 180.1 -1.2 34.1 - * * 33 PRO 33 - - - - - -70.2 - - - - - 181.5 - 39.0 - * * 34 ALA 34 S B - - - - - - - - - - 178.6 - 34.1 - 35 PRO 35 S - - - - - -47.8 - - - - - 178.4 - 38.8 - +* * +* 36 PHE 36 S b - 184.3 - - - - - - - - 174.2 - 33.2 - * * 37 PRO 37 - - - - - -73.6 - - - - - 181.5 - 39.0 - * * 38 ILE 38 e a - - -57.1 - - - - - - - 180.7 - 32.6 - 39 THR 39 E B 48.2 - - - - - - - - - 173.2 - 34.1 - * * * 40 VAL 40 E B - - -65.2 - - - - - - - 181.5 -2.8 33.7 - * * 41 ASP 41 E B - - -64.5 - - - - - - - 179.4 -2.3 33.0 - 42 LEU 42 E B - - -57.5 182.4 - - - - - - 178.5 -3.0 35.5 - * * 43 LEU 43 E B - - -71.8 - - - - - - - 181.7 -3.0 33.3 - * * 44 ASP 44 E B - 158.5 - - - - - - - - 183.9 -2.5 35.2 - * * 45 TYR 45 e A 58.8 - - - - - - - - - 179.2 -.8 32.8 - +* +* 46 SER 46 T A - 184.8 - - - - - - - - 178.8 - 34.2 - 47 GLY 47 t - - - - - - - - - - - 177.4 -2.1 - - 48 ARG 48 e B - - -64.8 179.0 - - - - - - 182.2 - 33.2 - 49 SER 49 E B 55.3 - - - - - - - - - 177.5 - 34.6 - 50 TRP 50 E B - - -56.0 - - - - - - - 172.7 -1.9 37.7 - * * * 51 THR 51 E B - - -57.1 - - - - - - - 184.6 - 34.5 - 52 VAL 52 E B - 182.4 - - - - - - - - 175.6 -3.0 35.7 - * * 53 ARG 53 E B - - -65.2 188.1 - - - - - - 183.9 -2.6 31.8 - 54 MET 54 E B - 180.7 - 185.4 - - - - - - 172.1 -1.7 36.3 - * * Residue-by-residue listing for refined_17 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 ----------------------------------------------------------------------------------------------------------------------------------- 55 LYS 55 E B - - -65.3 175.9 - - - - - - 172.4 -2.5 35.6 - * * 56 LYS 56 E B - - -55.5 202.8 - - - - - - 183.7 - 33.1 - * * 57 ARG 57 E B - 180.1 - 179.1 - - - - - - 179.4 -1.9 34.4 - 58 GLY 58 T - - - - - - - - - - - 183.2 - - - 59 GLU 59 T A - - -56.8 171.0 - - - - - - 184.8 -.6 35.8 - +* +* 60 LYS 60 E B - - -65.6 185.7 - - - - - - 172.3 -1.9 35.0 - * * 61 VAL 61 E B - 179.9 - - - - - - - - 180.9 -.8 35.0 - +* +* 62 PHE 62 E B - - -55.1 - - - - - - - 172.5 -3.4 36.2 - * +* +* 63 LEU 63 E B - - -63.2 181.0 - - - - - - 186.2 -1.7 32.4 - * * 64 THR 64 e a - 174.8 - - - - - - - - 183.6 -2.0 29.0 - * * 65 VAL 65 T B - - -60.9 - - - - - - - 182.8 - 31.9 - 66 GLY 66 h - - - - - - - - - - - 176.4 - - - 67 TRP 67 H A - 164.8 - - - -66.6 -30.0 - - - 180.9 -.7 34.8 - * +* +* 68 GLU 68 H A - 189.4 - 181.0 - -65.2 -33.7 - - - 177.1 -.7 34.0 - +* +* 69 ASN 69 H A - - -65.2 - - -66.4 -31.9 - - - 179.9 - 33.5 - 70 PHE 70 H A - 175.9 - - - -73.3 -51.8 - - - 181.6 -.9 34.0 - * +* +* 71 VAL 71 H A - 166.2 - - - -65.7 -37.4 - - - 175.7 -2.7 28.3 - * +* +* 72 LYS 72 H A 66.8 - - - - -70.8 -35.8 - - - 183.8 -2.6 30.4 - * * 73 ASP 73 H A - 183.7 - - - -78.4 -35.1 - - - 182.7 -1.6 30.8 - * * 74 ASN 74 h A - 198.1 - - - - - - - - 174.8 -3.1 33.3 - * * 75 ASN 75 XX - 198.0 - - - - - - - - 175.5 - 31.9 - **** **** 76 LEU 76 l - - -83.5 - - - - - - - 181.9 -2.5 17.2 - * *4.8* *4.8* 77 GLU 77 t B - - -53.7 176.4 - - - - - - 177.8 - 37.9 - * * 78 ASP 78 T B - 187.5 - - - - - - - - 181.8 - 35.8 - 79 GLY 79 T - - - - - - - - - - - 177.8 - - - 80 LYS 80 e B - - -63.0 175.5 - - - - - - 182.2 -1.9 34.6 - 81 TYR 81 E B - - -56.0 - - - - - - - 179.7 -2.7 35.2 - 82 LEU 82 E B - - -57.5 177.4 - - - - - - 175.2 -1.2 35.5 - * * 83 GLN 83 E B - 188.7 - 177.1 - - - - - - 181.0 -3.1 34.9 - * * 84 PHE 84 E B - - -63.7 - - - - - - - 173.0 -3.3 35.1 - * +* +* 85 ILE 85 E B 54.1 - - 179.0 - - - - - - 182.9 -2.7 30.8 - 86 TYR 86 E B - 167.9 - - - - - - - - 173.0 -2.4 34.6 - * * 87 ASP 87 e B - 177.5 - - - - - - - - 182.8 -1.1 35.1 - * * 88 ARG 88 S b - 193.2 - - - - - - - - 184.9 - 32.5 - Residue-by-residue listing for refined_17 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 ----------------------------------------------------------------------------------------------------------------------------------- 89 ASP 89 S b - 187.6 - - - - - - - - 179.8 -1.9 36.5 - 90 ARG 90 e A - 179.9 - 176.0 - - - - - - 184.4 - 35.4 - 91 THR 91 E B - - -52.8 - - - - - - - 176.5 - 36.0 - 92 PHE 92 E B - - -65.1 - - - - - - - 177.9 -3.0 35.8 - * * 93 TYR 93 E B - 193.3 - - - - - - - - 183.7 -1.9 35.8 - 94 VAL 94 E B 59.5 - - - - - - - - - 173.5 -3.8 32.4 - * ** ** 95 ILE 95 E B 53.3 - - - - - - - - - 186.4 -2.4 30.1 - * * * 96 ILE 96 E B - - -58.9 - - - - - - - 175.4 - 35.3 - 97 TYR 97 E B 61.3 - - - - - - - - - 184.1 -2.7 30.0 - * * 98 GLY 98 S - - - - - - - - - - - 176.8 - - - 99 HIS 99 S B - 188.1 - - - - - - - - 182.0 - 32.8 - 100 ASN 100 B - 179.7 - - - - - - - - 180.1 -1.2 34.6 - * * 101 MET 101 a - 186.9 - - - - - - - - 179.3 - 34.4 - 102 CYS 102 - - 181.7 - - - - - - - - - - 34.3 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * * * * +* +** * ** ** *4.8* *4.8* ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 56.6 182.9 -62.2 180.4 -67.2 -69.9 -34.1 - - - 179.6 -1.9 34.0 Standard deviations: 5.1 9.0 5.9 6.3 12.4 11.3 7.0 - - - 4.0 .9 2.7 Numbers of values: 11 37 40 23 5 11 11 0 0 0 101 61 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_17 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 1.510 1.541 1.470 - 116.14 119.65 109.30 109.70 111.89 124.21 2 ALA 2 1.340 1.231 1.526 1.529 1.469 124.35 115.65 121.62 111.66 112.09 112.23 122.73 * * * 3 ASP 3 1.304 1.230 1.502 1.543 1.447 122.01 116.28 120.75 109.88 110.14 112.08 122.91 +* * +* 4 THR 4 1.301 1.238 1.530 1.541 1.438 121.03 116.49 120.95 110.99 110.49 110.37 122.56 +* * +* 5 GLY 5 1.316 1.216 1.505 - 1.438 119.47 117.21 120.34 - 113.75 - 122.45 6 GLU 6 1.303 1.235 1.532 1.560 1.440 121.13 116.32 121.29 111.81 110.26 112.55 122.38 +* * * +* 7 VAL 7 1.309 1.228 1.516 1.568 1.453 121.71 116.20 120.82 109.57 110.73 112.79 122.97 * * * 8 GLN 8 1.300 1.242 1.509 1.518 1.438 122.09 116.96 119.94 108.71 108.58 110.16 123.09 ** * ** 9 PHE 9 1.308 1.234 1.529 1.542 1.436 120.79 116.07 120.60 110.87 109.35 108.43 123.32 * * * * 10 MET 10 1.319 1.233 1.505 1.540 1.464 123.53 117.61 119.44 109.12 108.83 111.84 122.95 * * 11 LYS 11 1.315 1.228 1.537 1.551 1.455 121.08 117.90 119.91 110.73 112.16 110.33 122.05 * * 12 PRO 12 1.362 1.242 1.533 1.543 1.468 122.85 117.53 120.25 109.16 108.78 103.97 122.22 * * * Residue-by-residue listing for refined_17 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 1.303 1.232 1.503 1.524 1.444 120.30 114.92 121.42 110.35 113.91 111.23 123.66 +* * +* 14 ILE 14 1.320 1.242 1.501 1.582 1.418 122.69 117.06 119.71 109.57 104.11 112.81 123.22 * +* ** +** +** 15 SER 15 1.307 1.234 1.525 1.518 1.445 121.90 116.42 120.23 113.83 114.47 111.09 123.26 +* +* * +* 16 GLU 16 1.311 1.236 1.528 1.528 1.449 122.50 116.80 120.89 109.24 110.35 110.44 122.27 * * 17 LYS 17 1.321 1.239 1.497 1.532 1.454 119.39 115.00 121.24 111.40 109.91 111.71 123.71 * * * 18 SER 18 1.315 1.205 1.532 1.535 1.431 122.52 117.08 120.02 111.45 110.50 109.94 122.88 * * * * 19 SER 19 1.335 1.225 1.546 1.528 1.464 121.22 117.12 120.60 109.71 112.02 110.51 122.28 20 LYS 20 1.330 1.230 1.518 1.552 1.455 120.29 118.44 119.66 109.75 114.07 113.44 121.90 * * * +* +* 21 SER 21 1.323 1.242 1.516 1.536 1.449 118.81 115.11 121.04 109.59 113.65 109.22 123.83 +* +* 22 LEU 22 1.322 1.241 1.514 1.558 1.442 122.08 116.17 120.23 110.71 103.93 110.92 123.58 * +** +** 23 GLU 23 1.289 1.238 1.543 1.534 1.444 122.18 117.02 120.36 109.95 109.89 107.35 122.61 +** +* +** 24 ILE 24 1.318 1.238 1.541 1.576 1.459 121.29 117.92 120.24 108.92 110.01 113.22 121.82 * * * 25 PRO 25 1.354 1.246 1.544 1.536 1.472 122.92 115.60 121.10 110.75 112.61 103.83 123.27 26 LEU 26 1.326 1.234 1.531 1.555 1.468 123.62 116.69 120.67 109.66 112.47 111.71 122.63 * * * 27 GLY 27 1.320 1.234 1.521 - 1.451 120.51 116.85 120.65 - 113.28 - 122.48 28 PHE 28 1.322 1.227 1.539 1.538 1.456 121.05 115.40 121.43 112.00 109.78 110.68 123.15 29 ASN 29 1.335 1.235 1.548 1.551 1.485 124.14 115.26 121.47 109.15 110.58 108.44 123.23 * * * * * * 30 GLU 30 1.326 1.228 1.549 1.557 1.465 124.30 115.76 121.53 112.51 110.32 107.22 122.61 * * * * +* +* 31 TYR 31 1.306 1.245 1.531 1.537 1.479 122.51 116.36 121.04 109.87 112.64 111.54 122.60 +* * +* 32 PHE 32 1.309 1.233 1.522 1.523 1.439 121.24 117.60 120.23 110.55 110.27 110.47 122.15 * * * 33 PRO 33 1.345 1.238 1.525 1.534 1.467 122.87 115.03 121.06 109.29 112.81 103.90 123.91 * * * 34 ALA 34 1.315 1.233 1.529 1.522 1.461 123.42 117.15 120.03 110.11 111.63 110.22 122.82 35 PRO 35 1.363 1.237 1.525 1.528 1.473 123.87 116.61 120.66 110.17 112.88 103.25 122.72 * * 36 PHE 36 1.309 1.237 1.527 1.533 1.430 120.81 117.20 120.76 111.16 111.02 111.04 121.94 * * * 37 PRO 37 1.332 1.230 1.528 1.541 1.459 122.62 117.17 120.55 110.25 109.96 103.67 122.28 38 ILE 38 1.307 1.234 1.531 1.562 1.444 120.41 117.16 120.36 110.89 110.87 112.36 122.48 +* +* 39 THR 39 1.318 1.237 1.523 1.548 1.446 121.32 114.78 121.20 109.12 112.46 111.31 123.99 40 VAL 40 1.312 1.236 1.518 1.566 1.448 125.28 118.01 119.70 109.60 106.89 113.42 122.28 * +* +* * +* 41 ASP 41 1.299 1.236 1.502 1.537 1.452 120.23 115.67 120.87 110.45 111.31 111.89 123.45 ** * ** 42 LEU 42 1.311 1.238 1.515 1.541 1.444 122.11 116.14 120.42 108.47 109.00 110.99 123.42 * * 43 LEU 43 1.308 1.204 1.513 1.554 1.446 122.49 114.95 121.32 110.25 110.73 112.04 123.72 +* * * +* Residue-by-residue listing for refined_17 Page 7 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 44 ASP 44 1.273 1.236 1.520 1.530 1.451 125.49 115.66 120.87 111.09 110.87 108.22 123.45 +*** ** * +*** 45 TYR 45 1.318 1.237 1.543 1.536 1.459 123.85 117.81 119.99 110.90 114.40 110.34 122.20 * * * 46 SER 46 1.317 1.232 1.538 1.541 1.447 121.22 116.02 121.44 111.50 109.48 109.70 122.54 47 GLY 47 1.325 1.232 1.507 - 1.442 120.44 116.15 120.78 - 112.21 - 123.04 48 ARG 48 1.308 1.242 1.498 1.503 1.445 121.84 115.87 120.74 109.79 110.65 112.19 123.39 +* * * +* 49 SER 49 1.304 1.235 1.534 1.536 1.454 120.83 115.78 121.44 110.33 112.38 109.24 122.78 +* +* 50 TRP 50 1.308 1.234 1.512 1.520 1.419 124.34 116.77 120.22 108.11 109.61 107.88 123.00 * ** * * +* ** 51 THR 51 1.299 1.238 1.521 1.538 1.431 121.02 115.98 120.70 110.20 107.03 111.46 123.28 ** * * ** 52 VAL 52 1.295 1.224 1.517 1.560 1.437 122.57 117.04 120.35 109.53 109.48 109.91 122.58 ** * ** 53 ARG 53 1.306 1.248 1.494 1.520 1.438 120.57 115.04 121.10 110.86 110.69 113.38 123.85 +* * * +* +* 54 MET 54 1.298 1.224 1.494 1.529 1.428 122.25 115.83 120.70 107.92 110.36 110.11 123.44 ** * +* * ** 55 LYS 55 1.296 1.223 1.505 1.518 1.419 121.62 117.87 119.96 108.74 109.19 110.50 122.15 ** ** ** 56 LYS 56 1.309 1.231 1.473 1.519 1.418 119.67 115.85 120.64 109.31 106.84 114.53 123.50 * ** ** * +* ** ** 57 ARG 57 1.265 1.235 1.492 1.528 1.416 121.43 115.31 120.68 110.66 109.56 110.47 124.00 *4.6* +* ** *4.6* 58 GLY 58 1.299 1.238 1.494 - 1.413 121.35 115.28 121.08 - 112.07 - 123.64 ** * ** ** 59 GLU 59 1.286 1.227 1.515 1.517 1.428 122.40 116.26 121.02 110.55 110.32 108.03 122.72 *** +* * *** 60 LYS 60 1.311 1.241 1.508 1.511 1.432 121.06 113.69 122.30 107.27 113.71 111.37 124.00 * * * * * 61 VAL 61 1.306 1.230 1.513 1.556 1.427 124.14 117.15 119.98 108.99 105.74 112.39 122.82 +* +* * +* +* 62 PHE 62 1.291 1.242 1.502 1.539 1.431 121.24 117.07 120.12 108.24 109.16 110.32 122.79 +** * * +** 63 LEU 63 1.306 1.232 1.505 1.530 1.465 119.32 116.55 120.07 110.63 108.53 113.33 123.38 +* * +* +* 64 THR 64 1.316 1.236 1.568 1.575 1.446 120.83 118.18 120.19 114.04 115.32 111.84 121.61 ** * ** * ** 65 VAL 65 1.329 1.235 1.516 1.551 1.459 121.47 115.80 120.81 110.73 111.57 113.09 123.35 66 GLY 66 1.317 1.225 1.488 - 1.438 121.52 114.33 121.75 - 110.22 - 123.90 +* +* 67 TRP 67 1.301 1.239 1.516 1.548 1.421 123.99 115.08 121.50 110.90 109.14 109.81 123.36 +* +* * +* 68 GLU 68 1.315 1.227 1.535 1.533 1.447 121.26 115.11 121.49 111.58 108.22 110.21 123.29 * * 69 ASN 69 1.339 1.217 1.506 1.540 1.459 123.33 116.13 120.78 110.24 110.74 111.67 123.06 70 PHE 70 1.312 1.234 1.505 1.542 1.450 122.20 115.72 121.04 110.21 109.92 111.23 123.23 * * 71 VAL 71 1.316 1.221 1.517 1.559 1.440 121.18 117.96 120.22 114.42 113.00 113.51 121.79 ** * ** 72 LYS 72 1.316 1.225 1.531 1.570 1.441 118.56 117.10 120.51 113.26 110.56 113.19 122.35 ** +* +* +* ** Residue-by-residue listing for refined_17 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 1.345 1.222 1.533 1.534 1.475 119.58 117.86 120.41 111.63 113.98 112.33 121.72 * * * * 74 ASN 74 1.319 1.235 1.546 1.552 1.465 120.43 114.77 122.22 113.29 109.18 109.29 123.01 * +* +* 75 ASN 75 1.321 1.231 1.529 1.526 1.478 125.41 116.59 120.39 111.97 112.21 111.15 123.01 * ** ** 76 LEU 76 1.314 1.238 1.505 1.500 1.478 121.35 115.75 121.28 115.45 120.79 117.48 122.80 * * * +** *** **** **** 77 GLU 77 1.281 1.241 1.507 1.501 1.441 121.19 115.07 120.76 105.61 109.15 109.71 124.16 *** * ** *** 78 ASP 78 1.321 1.237 1.530 1.538 1.467 123.28 116.52 120.55 109.36 109.04 109.50 122.91 79 GLY 79 1.304 1.231 1.500 - 1.442 121.19 115.11 121.37 - 110.17 - 123.52 +* +* 80 LYS 80 1.312 1.234 1.519 1.536 1.440 122.59 117.08 120.21 111.03 108.62 109.95 122.70 * * 81 TYR 81 1.307 1.243 1.501 1.522 1.438 120.77 116.11 120.65 108.66 109.46 111.09 123.23 +* * * +* 82 LEU 82 1.297 1.244 1.501 1.526 1.436 121.31 115.90 120.65 108.78 109.54 110.60 123.42 ** * * ** 83 GLN 83 1.295 1.235 1.514 1.532 1.423 121.63 116.56 120.40 110.64 106.65 110.49 123.00 ** +* +* ** 84 PHE 84 1.294 1.234 1.497 1.539 1.436 121.69 116.70 120.46 108.48 110.25 111.43 122.82 ** * * ** 85 ILE 85 1.298 1.246 1.515 1.561 1.429 120.15 115.31 121.65 112.30 108.81 114.44 122.95 ** +* * +* ** 86 TYR 86 1.293 1.234 1.509 1.547 1.427 122.17 114.90 121.32 111.41 111.37 109.02 123.78 +** +* +** 87 ASP 87 1.297 1.230 1.503 1.536 1.438 122.99 118.63 118.94 110.69 105.98 110.26 122.42 ** * * * * +* ** 88 ARG 88 1.313 1.241 1.528 1.524 1.443 119.75 114.12 121.57 112.23 109.52 111.19 124.21 * * * * * 89 ASP 89 1.311 1.229 1.539 1.571 1.429 125.50 117.72 120.00 111.23 104.38 108.29 122.27 * ** +* ** ** * ** 90 ARG 90 1.281 1.239 1.546 1.541 1.447 123.56 114.26 122.39 112.23 108.14 107.48 123.29 *** * * * * +* *** 91 THR 91 1.316 1.242 1.552 1.544 1.435 123.13 116.28 121.05 109.33 111.16 108.79 122.66 * * +* +* 92 PHE 92 1.316 1.224 1.516 1.536 1.457 122.69 117.40 120.01 108.00 108.60 110.95 122.59 * * 93 TYR 93 1.304 1.240 1.516 1.525 1.449 121.17 117.76 119.64 109.77 106.77 109.58 122.59 +* +* +* 94 VAL 94 1.308 1.235 1.535 1.568 1.444 120.10 115.14 121.45 111.02 112.98 111.72 123.37 * * * 95 ILE 95 1.316 1.241 1.523 1.576 1.438 123.18 116.02 120.87 111.41 109.54 115.96 123.09 * * * +** +** 96 ILE 96 1.311 1.242 1.519 1.593 1.454 122.38 116.82 120.37 108.13 109.87 111.98 122.81 * +* +* 97 TYR 97 1.309 1.240 1.525 1.551 1.435 120.53 115.41 120.93 113.53 110.53 113.38 123.61 * * * +* +* +* 98 GLY 98 1.304 1.231 1.500 - 1.436 123.04 118.56 119.31 - 107.85 - 122.12 +* * * +* +* 99 HIS 99 1.309 1.230 1.526 1.539 1.447 119.14 115.92 121.20 111.30 109.15 112.07 122.84 * * * 100 ASN 100 1.307 1.229 1.512 1.543 1.449 122.19 116.34 120.61 110.14 109.97 110.44 123.03 +* +* Residue-by-residue listing for refined_17 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 ----------------------------------------------------------------------------------------------------------------------------------- 101 MET 101 1.306 1.234 1.522 1.551 1.449 121.73 115.61 120.89 111.69 108.65 109.68 123.50 +* * +* 102 CYS 102 1.316 - 1.521 1.548 1.439 122.94 - - 111.17 108.09 110.52 - * * ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *4.6* * ** ** ** ** * * +** *** **** * *4.6* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_17 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 1.265 1.345 1.310 .013 *4.6* * * C-N (Pro) 1.341 .016 5 1.332 1.363 1.351 .012 * C-O C-O 1.231 .020 101 1.204 1.248 1.234 .008 * CA-C CH1E-C (except Gly) 1.525 .021 95 1.473 1.568 1.521 .016 ** ** CH2G*-C (Gly) 1.516 .018 7 1.488 1.521 1.502 .010 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.522 1.529 1.526 .003 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.538 1.593 1.562 .014 +* CH1E-CH2E (the rest) 1.530 .020 75 1.500 1.571 1.536 .014 * ** N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.416 1.485 1.446 .015 ** * NH1-CH2G* (Gly) 1.451 .016 7 1.413 1.451 1.437 .011 ** N-CH1E (Pro) 1.466 .015 5 1.459 1.473 1.468 .005 ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_17 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 89 113.69 118.63 116.32 1.04 * * CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.33 118.56 116.21 1.34 * CH1E-C-N (Pro) 116.9 1.5 5 115.03 117.53 116.39 .94 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 121.61 124.21 122.97 .60 O-C-N (Pro) 122.0 1.4 5 122.22 123.91 122.88 .64 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 118.56 125.50 121.86 1.52 +* ** C-NH1-CH2G* (Gly) 120.6 1.7 7 119.47 123.04 121.07 1.03 * C-N-CH1E (Pro) 122.6 5.0 5 122.62 123.87 123.03 .43 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.94 122.39 120.69 .63 * CH2G*-C-O (Gly) 120.8 2.1 7 119.31 121.75 120.75 .73 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.11 111.66 110.89 .77 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.13 114.42 110.49 1.67 ** CH2E-CH1E-C (the rest) 110.1 1.9 75 105.61 115.45 110.41 1.56 ** +** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 103.93 120.79 110.20 2.48 +** *** NH1-CH2G*-C (Gly) 112.5 2.9 7 107.85 113.75 111.36 1.92 +* N-CH1E-C (Pro) 111.8 2.5 5 108.78 112.88 111.41 1.71 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 110.22 112.23 111.22 1.01 * NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.79 115.96 112.30 1.61 +* +** N-CH1E-CH2E (Pro) 103.0 1.1 5 103.25 103.97 103.72 .26 NH1-CH1E-CH2E (the rest) 110.5 1.7 70 107.22 117.48 110.72 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_17 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] 8 9.1% Residues in generously allowed regions [~a,~b,~l,~p] 1 1.1% Residues in disallowed regions [XX] 1 1.1% ---- ------ Number of non-glycine and non-proline residues 88 100.0% Number of end-residues (excl. Gly and Pro) 2 Number of glycine residues 7 Number of proline residues 5 ---- Total number of residues 102 Based on the analysis of 118 structures of resolution of at least 2.0 Angstroms and R-factor no greater than 20%, a good quality model would be expected to have over 90% in the most favoured regions [E,H,L]. S T E R E O C H E M I S T R Y O F M A I N - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. %-tage residues in A, B, L 88 88.6 83.8 10.0 .5 Inside b. Omega angle st dev 101 4.0 6.0 3.0 -.7 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 2.7 3.1 1.6 -.2 Inside e. H-bond energy st dev 61 .9 .8 .2 .2 Inside f. Overall G-factor 102 -.1 -.4 .3 1.1 BETTER S T E R E O C H E M I S T R Y O F S I D E - C H A I N Comparison values No. of No. of Parameter Typical Band band widths Stereochemical parameter data pts value value width from mean ------------------------ -------- ----- ----- ----- --------- a. Chi-1 gauche minus st dev 11 5.1 18.1 6.5 -2.0 BETTER b. Chi-1 trans st dev 37 9.0 19.0 5.3 -1.9 BETTER c. Chi-1 gauche plus st dev 40 5.9 17.5 4.9 -2.4 BETTER d. Chi-1 pooled st dev 88 8.4 18.2 4.8 -2.0 BETTER e. Chi-2 trans st dev 23 6.3 20.4 5.0 -2.8 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 7.5 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .86 2 Residue-by-residue listing for refined_17 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.48 Chi1-chi2 distribution -.33 Chi1 only .07 Chi3 & chi4 .57 Omega -.17 ------ -.19 ===== Main-chain covalent forces:- Main-chain bond lengths -.02 Main-chain bond angles .32 ------ .18 ===== OVERALL AVERAGE -.06 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.