Residue-by-residue listing for refined_1 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 - - - -62.8 181.0 - - - - - - 179.7 - 34.3 - 2 ALA 2 B - - - - - - - - - - 178.5 - 34.0 - 3 ASP 3 b 64.0 - - - - - - - - - 178.6 - 32.9 - 4 THR 4 A - - -48.7 - - - - - - - 182.9 - 35.7 - * * 5 GLY 5 - - - - - - - - - - - 181.5 - - - 6 GLU 6 b 59.4 - - - - - - - - - 177.8 - 31.8 - 7 VAL 7 E B - - -59.5 - - - - - - - 182.2 -1.6 31.5 - 8 GLN 8 E B - 183.6 - 185.7 - - - - - - 176.9 - 36.7 - 9 PHE 9 E B 61.6 - - - - - - - - - 177.4 -2.1 32.2 - 10 MET 10 E B 59.7 - - 178.7 - - - - - - 181.7 - 33.6 - 11 LYS 11 e B - 182.6 - 180.0 - - - - - - 173.1 -.6 34.9 - * +* +* 12 PRO 12 - - - - - -58.9 - - - - - 181.9 - 38.9 - * * 13 PHE 13 B 53.7 - - - - - - - - - 181.8 -.6 32.4 - +* +* 14 ILE 14 h B - - -66.7 - - - - - - - 185.7 - 34.2 - 15 SER 15 H A - 187.7 - - - -62.6 -29.1 - - - 177.1 -.5 33.0 - ** ** 16 GLU 16 H A - - -68.1 - - -62.8 -23.1 - - - 178.2 - 32.3 - * * 17 LYS 17 H a - - -62.5 185.8 - -108.3 -40.8 - - - 182.0 -2.0 33.2 - +*** +*** 18 SER 18 H A - 182.6 - - - -61.0 -22.9 - - - 178.8 -3.5 33.3 - * ** ** 19 SER 19 h A 52.2 - - - - - - - - - 181.5 -1.8 33.6 - 20 LYS 20 T a - - -57.6 179.0 - - - - - - 182.9 -2.5 35.3 - Residue-by-residue listing for refined_1 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 SER 21 t B - - -56.3 - - - - - - - 174.1 -3.1 36.1 - * * * 22 LEU 22 E B - 189.7 - - - - - - - - 182.3 -1.1 34.2 - * * 23 GLU 23 E B 60.0 - - 175.1 - - - - - - 179.3 -.5 32.5 - ** ** 24 ILE 24 E B - - -72.1 - - - - - - - 178.7 -2.1 33.0 - 25 PRO 25 t - - - - - -59.4 - - - - - 184.9 - 38.4 - * * 26 LEU 26 T A - - -59.5 179.6 - - - - - - 178.8 - 33.8 - 27 GLY 27 g - - - - - - - - - - - 180.6 - - - 28 PHE 28 G A - - -65.0 - - - - - - - 177.4 - 31.4 - 29 ASN 29 G A - 167.7 - - - - - - - - 183.7 -1.3 34.5 - * * 30 GLU 30 G A - - -59.1 181.8 - - - - - - 178.4 -.8 31.8 - +* +* 31 TYR 31 g A - - -63.0 - - - - - - - 180.6 -1.9 33.9 - 32 PHE 32 t B - - -63.2 - - - - - - - 176.9 -.8 34.6 - +* +* 33 PRO 33 - - - - - -63.2 - - - - - 180.3 - 38.8 - * * 34 ALA 34 S A - - - - - - - - - - 179.6 - 30.5 - 35 PRO 35 S - - - - - -77.6 - - - - - 180.8 - 38.8 - * * * 36 PHE 36 B 54.5 - - - - - - - - - 177.9 - 32.6 - 37 PRO 37 - - - - - -71.7 - - - - - 180.2 - 38.9 - * * 38 ILE 38 S A - - -67.2 - - - - - - - 176.8 - 32.0 - 39 THR 39 B 51.5 - - - - - - - - - 181.9 - 32.8 - 40 VAL 40 E B - 172.4 - - - - - - - - 181.8 -2.0 36.7 - 41 ASP 41 E B - 188.6 - - - - - - - - 185.8 -2.5 33.7 - 42 LEU 42 E B - 195.2 - 173.3 - - - - - - 177.7 -2.8 35.9 - * * 43 LEU 43 E B - - -63.4 - - - - - - - 179.2 -3.2 34.5 - +* +* 44 ASP 44 E B 83.8 - - - - - - - - - 178.1 -.9 33.8 - * +* +* 45 TYR 45 e A - 187.0 - - - - - - - - 179.1 -1.0 34.5 - * * 46 SER 46 S a - 182.8 - - - - - - - - 181.3 - 34.0 - 47 GLY 47 - - - - - - - - - - - 178.3 - - - 48 ARG 48 e B - - -64.7 179.1 - - - - - - 180.2 - 34.4 - 49 SER 49 E B 56.2 - - - - - - - - - 176.0 - 32.2 - 50 TRP 50 E B - - -55.7 - - - - - - - 176.9 -1.7 37.8 - * * 51 THR 51 E B - - -54.8 - - - - - - - 186.9 - 34.5 - * * 52 VAL 52 E B 59.3 - - - - - - - - - 179.6 -2.2 31.7 - 53 ARG 53 e B - 181.6 - 179.6 - - - - - - 181.9 -2.7 35.7 - 54 MET 54 E B - 180.6 - 173.5 - - - - - - 182.9 -1.1 33.2 - * * 55 LYS 55 E B - - -64.0 183.7 - - - - - - 172.4 -3.0 35.0 - * * * 56 LYS 56 E B - - -62.8 - - - - - - - 173.7 - 36.2 - * * 57 ARG 57 E B - 181.4 - 179.3 - - - - - - 181.1 -3.0 31.7 - * * Residue-by-residue listing for refined_1 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 ----------------------------------------------------------------------------------------------------------------------------------- 58 GLY 58 T - - - - - - - - - - - 181.9 - - - 59 GLU 59 T A - - -54.6 175.1 - - - - - - 190.6 -.7 37.0 - +* +* +* 60 LYS 60 E B - 186.3 - 174.6 - - - - - - 180.4 -1.5 35.8 - 61 VAL 61 E B - 176.8 - - - - - - - - 177.5 -.6 35.1 - +* +* 62 PHE 62 E B - - -65.1 - - - - - - - 173.0 -2.7 34.5 - * * 63 LEU 63 E B - - -77.0 - - - - - - - 186.3 -1.4 33.5 - * * 64 THR 64 e a 56.8 - - - - - - - - - 181.9 -2.3 33.1 - 65 VAL 65 T B - 178.5 - - - - - - - - 183.1 - 34.2 - 66 GLY 66 h - - - - - - - - - - - 174.5 - - - 67 TRP 67 H A - 172.2 - - - -63.7 -32.1 - - - 179.9 - 34.5 - 68 GLU 68 H A - 183.7 - 182.5 - -64.6 -30.1 - - - 177.5 -1.2 34.5 - * * 69 ASN 69 H A - - -64.5 - - -77.1 -34.4 - - - 180.2 - 33.2 - 70 PHE 70 H A - 171.9 - - - -73.1 -44.8 - - - 182.1 -1.6 34.6 - 71 VAL 71 H A 72.1 - - - - -62.6 -43.6 - - - 177.3 -3.5 32.7 - ** ** 72 LYS 72 H A - - -61.0 180.7 - -71.2 -31.5 - - - 182.5 -1.5 32.1 - 73 ASP 73 H A - 181.9 - - - -73.5 -41.2 - - - 182.3 -1.5 34.1 - 74 ASN 74 h A - - -66.7 - - - - - - - 177.9 -3.0 32.1 - * * 75 ASN 75 XX - 186.6 - - - - - - - - 177.4 - 31.6 - **** **** 76 LEU 76 l - - -75.0 - - - - - - - 180.3 -2.2 30.6 - 77 GLU 77 t B 63.2 - - 177.0 - - - - - - 182.3 - 33.5 - 78 ASP 78 T B - 181.9 - - - - - - - - 181.3 - 34.5 - 79 GLY 79 T - - - - - - - - - - - 177.6 - - - 80 LYS 80 t B - - -68.8 - - - - - - - 181.4 -1.8 33.7 - 81 TYR 81 E B - - -67.2 - - - - - - - 180.0 -1.7 33.6 - 82 LEU 82 E B 57.2 - - - - - - - - - 174.6 - 31.9 - 83 GLN 83 E B - 176.0 - 182.7 - - - - - - 180.8 -2.4 36.1 - 84 PHE 84 E B - 182.7 - - - - - - - - 178.3 -3.3 34.8 - +* +* 85 ILE 85 E B - - -58.5 178.9 - - - - - - 181.4 -3.0 34.8 - * * 86 TYR 86 E B - 179.7 - - - - - - - - 175.6 -3.0 34.7 - * * 87 ASP 87 B - 188.9 - - - - - - - - 183.5 - 35.3 - 88 ARG 88 S A - 202.9 - - - - - - - - 178.5 - 34.4 - * * 89 ASP 89 S b - 187.1 - - - - - - - - 180.9 - 35.6 - 90 ARG 90 e A 60.8 - - 178.3 - - - - - - 178.5 - 35.2 - 91 THR 91 E B - - -57.7 - - - - - - - 183.2 - 36.2 - 92 PHE 92 E B - - -54.1 - - - - - - - 181.6 -2.1 34.5 - 93 TYR 93 E B - - -57.7 - - - - - - - 181.1 -1.4 34.9 - 94 VAL 94 E B - 183.0 - - - - - - - - 178.8 -3.2 33.7 - +* +* 95 ILE 95 E B - - -61.5 - - - - - - - 180.7 -2.6 34.2 - 96 ILE 96 E B - 178.3 - 181.1 - - - - - - 176.7 -.6 32.7 - +* +* 97 TYR 97 E B - - -57.2 - - - - - - - 187.6 -3.6 35.0 - * ** ** 98 GLY 98 S - - - - - - - - - - - 184.7 -.6 - - +* +* Residue-by-residue listing for refined_1 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 ----------------------------------------------------------------------------------------------------------------------------------- 99 HIS 99 B - 183.4 - - - - - - - - 176.1 - 35.0 - 100 ASN 100 B - 181.6 - - - - - - - - 181.9 - 35.7 - 101 MET 101 B - 183.5 - 177.3 - - - - - - 176.5 - 33.3 - 102 CYS 102 - - - -60.9 - - - - - - - - -.7 34.0 - +* +* ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * * * * +*** * +* ** * **** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 60.3 182.7 -62.3 179.3 -66.2 -71.0 -34.0 - - - 180.0 -1.9 34.2 Standard deviations: 7.8 6.7 5.9 3.4 8.2 13.6 7.7 - - - 3.2 .9 1.8 Numbers of values: 17 34 37 25 5 11 11 0 0 0 101 56 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_1 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 - 1.230 1.505 1.543 1.463 - 116.39 120.81 109.79 109.34 111.29 122.79 2 ALA 2 1.303 1.242 1.510 1.517 1.434 121.73 115.81 120.78 110.66 110.20 110.55 123.36 +* * +* 3 ASP 3 1.305 1.221 1.515 1.563 1.445 122.18 116.43 121.34 111.16 109.23 112.38 122.18 +* +* * +* 4 THR 4 1.294 1.219 1.519 1.545 1.436 120.85 114.56 122.06 109.11 107.27 110.59 123.34 ** * * ** 5 GLY 5 1.310 1.220 1.489 - 1.430 121.78 114.72 121.47 - 109.57 - 123.81 * * * * * 6 GLU 6 1.304 1.240 1.534 1.569 1.423 123.08 116.05 121.68 111.85 111.51 112.44 122.19 +* +* +* * +* 7 VAL 7 1.305 1.238 1.518 1.573 1.441 121.10 115.92 120.97 111.30 110.21 113.88 123.08 +* * * +* 8 GLN 8 1.294 1.234 1.518 1.533 1.433 122.70 117.69 119.83 109.64 108.15 108.27 122.48 +** * * * +** 9 PHE 9 1.311 1.237 1.509 1.549 1.457 120.23 115.42 120.96 110.72 112.03 112.52 123.61 * * * 10 MET 10 1.308 1.232 1.516 1.543 1.437 123.19 117.08 120.48 110.93 108.58 111.64 122.42 +* * +* 11 LYS 11 1.301 1.234 1.523 1.554 1.450 120.81 117.94 119.74 109.95 110.14 110.22 122.24 +* * +* Residue-by-residue listing for refined_1 Page 6 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 12 PRO 12 1.356 1.240 1.527 1.543 1.459 122.31 116.33 121.01 109.85 110.46 104.19 122.67 * * 13 PHE 13 1.290 1.239 1.509 1.542 1.433 121.51 115.70 121.01 112.18 111.07 111.17 123.28 +** * * +** 14 ILE 14 1.299 1.227 1.510 1.583 1.427 121.92 116.75 120.18 110.55 107.18 112.17 123.06 ** +* +* * ** 15 SER 15 1.316 1.227 1.525 1.534 1.452 122.19 116.26 120.86 111.92 111.01 110.40 122.84 16 GLU 16 1.317 1.232 1.525 1.526 1.447 121.68 117.14 120.41 111.05 112.07 111.84 122.43 17 LYS 17 1.328 1.222 1.488 1.522 1.451 119.77 115.88 120.32 108.82 110.53 113.46 123.74 +* * +* +* 18 SER 18 1.321 1.204 1.521 1.541 1.442 122.61 117.12 120.29 111.63 110.93 110.50 122.53 * * 19 SER 19 1.327 1.236 1.533 1.527 1.454 120.99 115.91 121.11 111.25 111.35 110.02 122.98 20 LYS 20 1.326 1.241 1.522 1.529 1.441 122.00 116.62 120.66 109.02 111.03 110.12 122.69 21 SER 21 1.328 1.228 1.521 1.533 1.450 121.91 116.40 120.79 108.30 111.19 109.59 122.82 22 LEU 22 1.311 1.244 1.514 1.557 1.443 120.97 116.52 120.33 111.75 106.34 110.72 123.13 * * +* +* 23 GLU 23 1.308 1.247 1.545 1.542 1.434 120.96 115.59 121.49 111.97 111.82 110.89 122.91 +* * +* 24 ILE 24 1.313 1.229 1.541 1.585 1.463 122.66 117.78 119.94 110.77 110.73 111.99 122.24 * +* +* 25 PRO 25 1.366 1.245 1.537 1.531 1.477 122.98 115.71 121.32 110.04 112.76 103.87 122.92 +* +* 26 LEU 26 1.319 1.238 1.524 1.528 1.452 122.58 117.14 120.23 110.13 112.32 110.65 122.63 27 GLY 27 1.321 1.229 1.510 - 1.446 119.92 116.24 120.98 - 111.74 - 122.72 28 PHE 28 1.319 1.229 1.513 1.531 1.452 120.96 115.82 120.72 112.20 111.53 112.17 123.41 * * 29 ASN 29 1.331 1.233 1.527 1.551 1.475 123.26 116.36 120.87 110.01 111.82 109.98 122.72 * * 30 GLU 30 1.321 1.235 1.527 1.520 1.453 121.53 116.88 120.64 111.91 113.21 111.02 122.46 31 TYR 31 1.314 1.232 1.511 1.531 1.461 120.23 115.73 120.96 108.90 110.17 112.44 123.27 * * * 32 PHE 32 1.310 1.239 1.517 1.541 1.443 121.71 117.85 120.13 109.88 109.70 110.78 122.00 * * 33 PRO 33 1.340 1.248 1.523 1.532 1.459 122.11 116.46 120.59 109.81 110.81 104.10 122.95 * * 34 ALA 34 1.308 1.240 1.551 1.537 1.452 121.38 119.92 118.99 112.77 112.35 112.30 121.06 * * +* * +* * * +* 35 PRO 35 1.376 1.245 1.528 1.548 1.461 121.87 116.77 120.57 110.14 110.96 103.93 122.66 ** ** 36 PHE 36 1.316 1.232 1.525 1.533 1.422 121.59 116.97 120.89 111.86 111.91 110.84 122.10 +* +* 37 PRO 37 1.329 1.234 1.528 1.530 1.453 122.57 116.13 120.93 110.22 111.61 103.44 122.93 38 ILE 38 1.314 1.242 1.534 1.589 1.452 121.86 116.45 121.15 111.75 110.11 112.88 122.39 * +* * +* 39 THR 39 1.316 1.242 1.529 1.555 1.434 120.32 114.17 121.71 110.43 111.62 112.21 124.11 * * * 40 VAL 40 1.302 1.234 1.534 1.575 1.444 126.72 118.61 119.29 109.99 106.13 108.75 122.09 +* * +** * +* +* +** 41 ASP 41 1.314 1.243 1.523 1.535 1.457 120.25 116.16 120.81 111.75 109.11 110.24 123.02 * * 42 LEU 42 1.312 1.234 1.524 1.559 1.452 122.05 116.28 120.20 111.00 109.19 108.01 123.51 * * * * 43 LEU 43 1.323 1.226 1.516 1.552 1.455 122.74 116.30 120.73 108.41 109.68 112.38 122.96 * * * Residue-by-residue listing for refined_1 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 1.297 1.243 1.518 1.542 1.451 122.83 116.27 120.21 109.44 108.33 112.74 123.44 ** * * ** 45 TYR 45 1.319 1.230 1.566 1.545 1.469 123.43 117.91 120.21 110.51 111.93 109.29 121.88 +* +* 46 SER 46 1.335 1.239 1.528 1.547 1.444 120.99 116.32 120.69 110.81 109.34 110.83 122.95 47 GLY 47 1.319 1.240 1.514 - 1.443 120.55 116.44 120.65 - 112.56 - 122.92 48 ARG 48 1.320 1.232 1.504 1.525 1.455 121.77 117.46 119.93 109.26 108.80 111.73 122.61 * * 49 SER 49 1.309 1.243 1.526 1.536 1.432 119.38 114.34 121.86 111.94 112.89 110.93 123.74 * * * * 50 TRP 50 1.303 1.237 1.505 1.525 1.410 125.17 117.34 120.00 108.92 107.57 107.60 122.65 +* +** +* * +* +** 51 THR 51 1.294 1.232 1.518 1.533 1.420 119.82 115.82 121.26 110.86 107.51 110.57 122.91 ** +* * * ** 52 VAL 52 1.290 1.214 1.516 1.574 1.422 121.50 115.69 121.05 113.39 111.52 111.13 123.21 +** * +* +* +** 53 ARG 53 1.295 1.244 1.497 1.525 1.427 122.77 115.97 120.63 109.73 108.12 109.77 123.40 ** * +* * ** 54 MET 54 1.296 1.222 1.515 1.523 1.447 120.43 116.15 121.07 111.50 111.10 110.53 122.78 ** ** 55 LYS 55 1.311 1.239 1.515 1.535 1.441 121.40 115.02 121.32 107.63 111.70 111.77 123.66 * * * 56 LYS 56 1.313 1.236 1.491 1.528 1.426 122.78 116.36 120.59 106.73 107.16 112.32 123.02 * +* +* +* * * +* 57 ARG 57 1.261 1.239 1.495 1.532 1.423 120.72 115.21 121.17 111.24 108.86 113.96 123.55 *4.8* * +* ** *4.8* 58 GLY 58 1.301 1.230 1.495 - 1.420 120.89 115.60 120.67 - 110.85 - 123.69 +* * +* +* 59 GLU 59 1.298 1.232 1.521 1.524 1.448 123.31 115.69 121.01 108.47 109.31 108.53 123.29 ** * ** 60 LYS 60 1.317 1.244 1.541 1.521 1.437 121.83 115.63 121.05 111.56 112.35 106.22 123.33 * +** +** 61 VAL 61 1.327 1.245 1.534 1.560 1.457 123.76 116.18 120.73 108.99 110.54 110.74 123.09 * * 62 PHE 62 1.324 1.240 1.518 1.538 1.453 122.26 115.71 120.96 108.30 111.32 111.83 123.32 63 LEU 63 1.312 1.226 1.521 1.548 1.473 122.31 117.15 119.86 110.12 109.11 112.21 123.00 * * * 64 THR 64 1.324 1.241 1.555 1.555 1.457 121.10 116.03 121.40 110.25 114.10 110.84 122.56 * * * 65 VAL 65 1.320 1.208 1.503 1.556 1.456 123.07 117.02 119.92 110.58 109.11 111.01 123.03 * * * 66 GLY 66 1.309 1.229 1.487 - 1.441 120.91 115.40 121.06 - 110.36 - 123.52 * +* +* 67 TRP 67 1.326 1.213 1.506 1.547 1.443 122.02 114.90 121.41 109.95 107.94 111.44 123.63 * * 68 GLU 68 1.310 1.223 1.545 1.523 1.446 122.49 115.91 121.68 111.31 109.46 109.10 122.37 * * 69 ASN 69 1.314 1.213 1.504 1.538 1.452 122.17 115.58 120.94 111.07 109.84 111.60 123.41 * * * 70 PHE 70 1.310 1.242 1.513 1.543 1.448 123.42 115.53 120.72 109.96 110.57 110.40 123.75 * * 71 VAL 71 1.325 1.206 1.513 1.571 1.434 122.30 116.36 121.00 111.37 109.84 112.36 122.62 * * * * * 72 LYS 72 1.307 1.232 1.527 1.529 1.438 120.64 117.00 120.39 111.79 111.24 111.68 122.59 +* * +* Residue-by-residue listing for refined_1 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 1.336 1.229 1.537 1.531 1.477 120.45 117.32 120.53 109.47 113.29 110.34 122.14 * * 74 ASN 74 1.318 1.233 1.514 1.538 1.465 121.06 115.69 120.58 111.67 111.68 111.63 123.73 75 ASN 75 1.331 1.230 1.520 1.526 1.487 125.03 115.80 120.36 111.37 112.45 112.03 123.83 +* +* +* 76 LEU 76 1.313 1.241 1.532 1.529 1.488 123.22 117.89 120.21 110.15 115.09 113.34 121.89 * +* * +* +* 77 GLU 77 1.298 1.243 1.521 1.529 1.448 119.29 115.58 120.84 109.96 110.41 111.83 123.58 ** * ** 78 ASP 78 1.322 1.236 1.519 1.537 1.462 122.85 116.23 120.57 110.06 110.12 110.37 123.16 79 GLY 79 1.304 1.225 1.501 - 1.440 121.07 115.53 121.25 - 110.60 - 123.22 +* +* 80 LYS 80 1.312 1.235 1.513 1.553 1.442 121.93 116.88 120.39 110.34 108.95 112.06 122.73 * * * 81 TYR 81 1.301 1.217 1.487 1.531 1.447 121.68 116.93 120.12 110.54 110.04 111.47 122.94 +* +* +* 82 LEU 82 1.294 1.232 1.500 1.564 1.424 120.62 115.11 120.79 112.53 111.47 111.65 124.08 +** * +* +* * +** 83 GLN 83 1.289 1.234 1.506 1.533 1.426 123.32 116.33 120.18 109.51 106.60 109.75 123.48 +** +* +* +** 84 PHE 84 1.293 1.241 1.504 1.538 1.430 121.95 115.76 120.80 111.00 108.71 109.84 123.40 +** * +** 85 ILE 85 1.297 1.245 1.513 1.553 1.435 121.99 116.17 120.40 109.65 108.43 111.23 123.43 ** * ** 86 TYR 86 1.305 1.240 1.518 1.546 1.430 121.49 115.22 121.03 110.57 110.21 109.88 123.71 +* * +* 87 ASP 87 1.309 1.229 1.514 1.543 1.444 122.92 118.88 119.22 110.34 105.61 110.45 121.89 * * +* +* 88 ARG 88 1.310 1.231 1.540 1.527 1.451 119.77 115.98 121.45 109.87 109.46 110.80 122.56 * * * 89 ASP 89 1.317 1.231 1.538 1.565 1.428 123.21 116.70 120.71 111.73 107.16 108.46 122.58 +* +* * * +* 90 ARG 90 1.275 1.227 1.524 1.528 1.443 123.80 115.05 121.95 110.45 108.08 109.61 123.00 +*** * * +*** 91 THR 91 1.295 1.237 1.524 1.543 1.425 122.51 117.16 120.20 110.09 107.90 108.81 122.63 ** +* * +* ** 92 PHE 92 1.323 1.228 1.500 1.525 1.439 120.68 116.10 120.59 110.21 110.17 110.47 123.31 * * * 93 TYR 93 1.301 1.238 1.511 1.542 1.445 121.92 116.77 120.16 110.24 108.84 110.27 123.06 +* +* 94 VAL 94 1.315 1.232 1.527 1.557 1.450 121.34 115.94 121.29 109.63 110.77 112.05 122.76 * * 95 ILE 95 1.306 1.225 1.528 1.582 1.448 122.10 117.22 120.08 109.06 108.64 112.79 122.69 +* +* +* 96 ILE 96 1.314 1.233 1.532 1.569 1.456 121.07 115.46 121.22 110.51 111.54 112.37 123.31 * * * 97 TYR 97 1.307 1.241 1.513 1.531 1.439 123.19 116.38 120.37 110.15 107.37 110.47 123.25 +* * * +* 98 GLY 98 1.300 1.240 1.503 - 1.443 121.16 114.13 121.71 - 108.57 - 124.16 ** * * ** 99 HIS 99 1.321 1.240 1.531 1.546 1.448 124.04 114.98 121.18 110.63 111.69 108.78 123.82 * * * 100 ASN 100 1.307 1.234 1.524 1.541 1.447 124.55 117.25 120.37 110.06 106.91 109.71 122.37 +* +* +* +* Residue-by-residue listing for refined_1 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 1.303 1.229 1.513 1.531 1.441 120.53 115.35 121.01 111.22 111.18 110.70 123.59 +* +* 102 CYS 102 1.301 - 1.513 1.537 1.434 122.90 - - 110.91 107.93 111.17 - ** * * ** ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: *4.8* * +* +* +** +** +* * +* +* +** * *4.8* ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_1 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 1.261 1.336 1.310 .012 *4.8* * C-N (Pro) 1.341 .016 5 1.329 1.376 1.353 .017 ** C-O C-O 1.231 .020 101 1.204 1.248 1.233 .009 * CA-C CH1E-C (except Gly) 1.525 .021 95 1.487 1.566 1.520 .014 +* +* CH2G*-C (Gly) 1.516 .018 7 1.487 1.514 1.500 .009 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.517 1.537 1.527 .010 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.533 1.589 1.564 .016 +* CH1E-CH2E (the rest) 1.530 .020 75 1.520 1.569 1.538 .011 +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.410 1.488 1.445 .014 +** +* NH1-CH2G* (Gly) 1.451 .016 7 1.420 1.446 1.437 .009 +* N-CH1E (Pro) 1.466 .015 5 1.453 1.477 1.462 .008 ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_1 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 89 114.17 119.92 116.34 .97 * +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.13 116.44 115.44 .75 * CH1E-C-N (Pro) 116.9 1.5 5 115.71 116.77 116.28 .35 O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 121.06 124.16 122.99 .58 * O-C-N (Pro) 122.0 1.4 5 122.66 122.95 122.83 .13 C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 119.29 126.72 121.97 1.31 * +** C-NH1-CH2G* (Gly) 120.6 1.7 7 119.92 121.78 120.90 .53 C-N-CH1E (Pro) 122.6 5.0 5 121.87 122.98 122.37 .38 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.99 122.06 120.70 .57 * CH2G*-C-O (Gly) 120.8 2.1 7 120.65 121.71 121.11 .36 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.66 112.77 111.72 1.06 +* CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.99 113.39 110.46 1.05 +* CH2E-CH1E-C (the rest) 110.1 1.9 75 106.73 112.53 110.42 1.15 +* * N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 105.61 115.09 110.01 1.89 +* * NH1-CH2G*-C (Gly) 112.5 2.9 7 108.57 112.56 110.61 1.22 * N-CH1E-C (Pro) 111.8 2.5 5 110.46 112.76 111.32 .81 N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 110.55 112.30 111.43 .87 * NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.75 113.88 111.47 1.29 +* * N-CH1E-CH2E (Pro) 103.0 1.1 5 103.44 104.19 103.91 .26 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 106.22 113.96 110.79 1.40 +** ** ------------------------------------------------------------------------------------------------------------- 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_1 Page 12 ---------------------------------------- R A M A C H A N D R A N P L O T S T A T I S T I C S Residues in most favoured regions [A,B,L] 79 89.8% Residues in additional allowed regions [a,b,l,p] 8 9.1% Residues in generously allowed regions [~a,~b,~l,~p] 0 .0% 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 89.8 83.8 10.0 .6 Inside b. Omega angle st dev 101 3.2 6.0 3.0 -.9 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 56 .9 .8 .2 .6 Inside f. Overall G-factor 102 .0 -.4 .3 1.4 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 17 7.8 18.1 6.5 -1.6 BETTER b. Chi-1 trans st dev 34 6.7 19.0 5.3 -2.3 BETTER c. Chi-1 gauche plus st dev 37 5.9 17.5 4.9 -2.4 BETTER d. Chi-1 pooled st dev 88 7.4 18.2 4.8 -2.2 BETTER e. Chi-2 trans st dev 25 3.4 20.4 5.0 -3.4 BETTER M O R R I S E T A L . C L A S S I F I C A T I O N Mean St.dev Classification Parameter m s 1 2 3 4 Value Class --------- ---- --- ------------------------------------ ----- ----- Phi-psi distribution - - >75.0% >65.0% >55.0% <55.0% 89.8 1 Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 7.4 1 H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .94 3 Residue-by-residue listing for refined_1 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.46 Chi1-chi2 distribution -.25 Chi1 only -.03 Chi3 & chi4 .50 Omega .08 ------ -.11 ===== Main-chain covalent forces:- Main-chain bond lengths .01 Main-chain bond angles .43 ------ .26 ===== OVERALL AVERAGE .02 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.