Residue-by-residue listing for refined_3 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 - - - -64.5 - - - - - - - 177.3 - 32.6 - 2 ALA 2 B - - - - - - - - - - 179.5 - 34.7 - 3 ASP 3 B - - -73.6 - - - - - - - 179.4 - 31.0 - 4 THR 4 A - - -56.3 - - - - - - - 181.0 -.7 35.7 - +* +* 5 GLY 5 S - - - - - - - - - - - 179.9 - - - 6 GLU 6 l - 181.0 - 185.1 - - - - - - 171.0 - 31.5 - +* +* 7 VAL 7 E B - - -63.3 - - - - - - - 185.7 -2.8 32.2 - * * 8 GLN 8 E B 55.7 - - 178.4 - - - - - - 174.1 - 34.7 - * * 9 PHE 9 E B 62.3 - - - - - - - - - 184.7 -1.8 32.5 - 10 MET 10 E B 57.2 - - 181.0 - - - - - - 179.7 - 34.9 - 11 LYS 11 E B 59.0 - - 174.6 - - - - - - 168.0 -1.7 34.3 - ** ** 12 PRO 12 - - - - - -81.2 - - - - - 179.8 - 38.6 - * * * 13 PHE 13 B 59.0 - - - - - - - - - 181.9 - 33.6 - 14 ILE 14 t B - - -61.1 - - - - - - - 184.5 - 33.6 - 15 SER 15 T A - 180.2 - - - - - - - - 179.2 -.7 34.0 - +* +* 16 GLU 16 T A - 183.5 - 182.9 - - - - - - 182.0 - 35.1 - 17 LYS 17 T A - 180.5 - 179.9 - - - - - - 183.5 -1.3 34.8 - 18 SER 18 T A - - -57.9 - - - - - - - 171.0 -3.8 32.6 - +* ** ** 19 SER 19 T A - 186.9 - - - - - - - - 175.9 - 35.4 - 20 LYS 20 T a - - -75.0 182.8 - - - - - - 183.2 -1.9 32.2 - Residue-by-residue listing for refined_3 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 54.4 - - - - - - - - - 175.5 -3.0 33.9 - * * 22 LEU 22 E B - 181.4 - 165.4 - - - - - - 183.0 -2.3 32.0 - 23 GLU 23 E B 55.3 - - - - - - - - - 179.0 -.5 31.5 - ** ** 24 ILE 24 E B - - -63.9 180.6 - - - - - - 179.6 -2.5 33.4 - 25 PRO 25 h - - - - - -44.2 - - - - - 182.5 - 38.8 - +* * +* 26 LEU 26 H A - 184.3 - 168.2 - -64.0 -41.3 - - - 179.7 - 34.2 - 27 GLY 27 H - - - - - - -65.3 -28.9 - - - 180.8 - - - 28 PHE 28 H A - 190.6 - - - -84.2 -19.5 - - - 177.6 - 33.1 - +* +* +* 29 ASN 29 H A - 179.5 - - - -60.7 -46.6 - - - 177.7 -1.1 34.5 - * * 30 GLU 30 h A - - -71.2 - - - - - - - 181.1 -1.2 32.0 - * * 31 TYR 31 T A - 181.5 - - - - - - - - 176.6 - 34.2 - 32 PHE 32 t b 69.7 - - - - - - - - - 172.0 -.9 32.1 - * +* +* 33 PRO 33 - - - - - -76.0 - - - - - 185.4 - 38.8 - * * 34 ALA 34 B - - - - - - - - - - 173.4 - 35.2 - * * 35 PRO 35 - - - - - -61.7 - - - - - 180.5 - 39.7 - +* +* 36 PHE 36 B 50.7 - - - - - - - - - 184.9 - 31.5 - 37 PRO 37 - - - - - -91.7 - - - - - 178.1 - 38.9 - ** * ** 38 ILE 38 S A - - -67.5 - - - - - - - 181.7 - 33.2 - 39 THR 39 B - - -45.4 - - - - - - - 179.8 - 36.0 - * * 40 VAL 40 E B - 176.9 - - - - - - - - 182.1 -3.1 34.7 - * * 41 ASP 41 E B - 194.2 - - - - - - - - 182.1 -.9 34.3 - +* +* 42 LEU 42 E B - - -59.1 178.6 - - - - - - 179.4 -3.4 36.0 - +* +* 43 LEU 43 E B - - -65.9 - - - - - - - 180.6 -3.1 34.1 - * * 44 ASP 44 E B - 159.5 - - - - - - - - 183.0 -3.2 34.0 - * +* +* 45 TYR 45 e A - 182.6 - - - - - - - - 180.7 -.8 34.0 - +* +* 46 SER 46 T A - - -59.9 - - - - - - - 178.9 - 34.3 - 47 GLY 47 t - - - - - - - - - - - 181.1 -1.7 - - 48 ARG 48 e B - - -65.1 175.5 - - - - - - 181.5 - 33.5 - 49 SER 49 E B 55.2 - - - - - - - - - 176.0 - 33.7 - 50 TRP 50 E B - - -70.7 - - - - - - - 181.5 -2.4 33.1 - 51 THR 51 E B - - -52.2 - - - - - - - 186.5 - 34.8 - * * 52 VAL 52 E B 64.9 - - - - - - - - - 175.7 -1.9 34.9 - 53 ARG 53 e B - - -62.1 178.6 - - - - - - 184.9 -1.3 34.2 - 54 MET 54 E B - 180.4 - - - - - - - - 182.2 -.6 34.3 - +* +* 55 LYS 55 E B - - -64.4 - - - - - - - 169.9 -2.1 35.1 - +* +* Residue-by-residue listing for refined_3 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 ----------------------------------------------------------------------------------------------------------------------------------- 56 LYS 56 E B - - -67.6 - - - - - - - 177.4 - 37.8 - * * 57 ARG 57 E b - - -67.4 186.9 - - - - - - 175.1 -1.0 33.1 - * * 58 GLY 58 T - - - - - - - - - - - 186.0 - - - * * 59 GLU 59 T A - - -58.8 - - - - - - - 184.5 - 34.9 - 60 LYS 60 E B - - -64.9 - - - - - - - 174.4 -.8 35.9 - +* +* 61 VAL 61 E B - 181.6 - - - - - - - - 184.5 -.8 34.1 - +* +* 62 PHE 62 E B - - -56.3 - - - - - - - 167.5 -1.7 35.5 - ** ** 63 LEU 63 E B - - -64.8 175.9 - - - - - - 184.1 -2.9 34.8 - * * 64 THR 64 e b 57.5 - - - - - - - - - 185.1 -3.2 34.0 - +* +* 65 VAL 65 T B - - -59.7 - - - - - - - 189.9 - 31.5 - +* +* 66 GLY 66 h - - - - - - - - - - - 173.3 - - - * * 67 TRP 67 H A - 167.4 - - - -62.6 -31.4 - - - 183.6 -2.1 35.1 - 68 GLU 68 H A 60.3 - - 179.0 - -66.3 -26.1 - - - 177.6 - 28.1 - * +* +* 69 ASN 69 H A - - -63.5 - - -59.9 -36.5 - - - 180.5 -.7 33.5 - +* +* 70 PHE 70 H A - 176.1 - - - -73.6 -52.6 - - - 184.8 -.9 35.4 - * * * 71 VAL 71 H A 72.6 - - - - -62.4 -41.1 - - - 178.7 -2.0 33.0 - 72 LYS 72 H A - - -53.6 - - -72.5 -41.6 - - - 186.3 -2.8 32.0 - * * * 73 ASP 73 H A - 185.8 - - - -72.3 -40.0 - - - 180.0 -2.0 32.2 - 74 ASN 74 H A - - -61.1 - - -84.4 -20.6 - - - 185.1 -2.7 35.0 - +* +* +* 75 ASN 75 h l - 183.0 - - - - - - - - 181.3 -.9 31.9 - +* +* 76 LEU 76 t B 44.8 - - - - - - - - - 185.5 -1.6 29.1 - * * * 77 GLU 77 t B 63.6 - - - - - - - - - 176.2 - 34.7 - 78 ASP 78 T b - 183.9 - - - - - - - - 185.3 - 36.5 - 79 GLY 79 T - - - - - - - - - - - 170.8 - - - +* +* 80 LYS 80 t B - - -59.5 - - - - - - - 185.1 -2.2 35.2 - 81 TYR 81 E B - - -62.7 - - - - - - - 182.1 -.9 33.0 - +* +* 82 LEU 82 E B 46.7 - - - - - - - - - 177.2 -1.0 31.6 - * * * 83 GLN 83 E B 60.8 - - 184.7 - - - - - - 181.3 -2.3 33.6 - 84 PHE 84 E B - - -64.2 - - - - - - - 174.7 -2.3 34.0 - 85 ILE 85 E B - - -67.7 - - - - - - - 181.9 -3.4 32.9 - +* +* 86 TYR 86 E B - 174.9 - - - - - - - - 174.1 -3.7 34.9 - * ** ** 87 ASP 87 e B - 182.3 - - - - - - - - 182.0 -1.1 34.5 - * * 88 ARG 88 S b - - -55.5 - - - - - - - 184.1 - 31.8 - Residue-by-residue listing for refined_3 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 - 189.1 - - - - - - - - 178.6 -2.1 36.2 - ** ** 90 ARG 90 e a - - -67.2 170.8 - - - - - - 181.0 - 35.4 - 91 THR 91 E B - - -56.1 - - - - - - - 178.4 - 36.5 - 92 PHE 92 E B - - -67.6 - - - - - - - 177.5 -1.7 34.4 - 93 TYR 93 E B - - -59.3 - - - - - - - 182.2 -2.8 34.8 - * * 94 VAL 94 E B 59.1 - - - - - - - - - 177.4 -3.3 32.5 - +* +* 95 ILE 95 E B - - -59.2 - - - - - - - 177.4 -3.0 34.4 - * * 96 ILE 96 E B - 177.9 - 178.6 - - - - - - 180.5 -.5 33.7 - ** ** 97 TYR 97 E B 51.8 - - - - - - - - - 186.1 -3.2 27.8 - * +* +* +* 98 GLY 98 S - - - - - - - - - - - 187.6 -.6 - - * +* +* 99 HIS 99 S XX - 186.0 - - - - - - - - 174.9 - 30.8 - **** **** 100 ASN 100 S ~b - 180.0 - - - - - - - - 181.1 -1.7 33.5 - ** ** 101 MET 101 B - 181.3 - 178.3 - - - - - - 179.6 - 35.5 - 102 CYS 102 - - 184.2 - - - - - - - - - - 33.8 - ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * * * ** +* +* ** ** +* **** ----------------------------------------------------------------------------------------------------------------------------------- Mean values: 58.0 181.3 -62.4 178.3 -71.0 -69.0 -35.5 - - - 180.0 -1.9 34.0 Standard deviations: 6.9 6.5 6.0 5.5 18.4 8.5 10.3 - - - 4.4 1.0 2.0 Numbers of values: 20 29 39 20 5 12 12 0 0 0 101 59 95 0 KEY TO CODES: ------------ Regions of the Ramachandran plot Secondary structure (extended Kabsch/Sander) -------------------------------- -------------------------------------------- A - Core alpha B - residue in isolated beta-bridge a - Allowed alpha E - extended strand, participates in beta-ladder ~a - Generous alpha ** Generous G - 3-helix (3/10 helix) B - Core beta H - 4-helix (alpha-helix) b - Allowed beta I - 5-helix (pi-helix) ~b - Generous beta ** Generous S - bend L - Core left-handed alpha T - hydrogen-bonded turn l - Allowed left-handed alpha ~l - Generous left-handed alpha ** Generous e - extension of beta-strand p - Allowed epsilon g - extension of 3/10 helix ~p - Generous epsilon ** Generous h - extension of alpha-helix XX - Outside major areas **** Disallowed Residue-by-residue listing for refined_3 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 - 1.231 1.512 1.545 1.458 - 115.60 121.24 110.50 110.83 112.53 123.08 * * 2 ALA 2 1.302 1.236 1.497 1.523 1.434 123.11 117.11 119.77 110.43 107.47 110.67 123.08 +* * * * +* 3 ASP 3 1.291 1.233 1.481 1.525 1.438 121.15 114.48 121.61 111.91 111.54 113.10 123.86 +** ** * +* +** 4 THR 4 1.287 1.242 1.530 1.533 1.426 122.86 115.31 121.56 110.81 109.42 108.34 123.11 +** +* +* +** 5 GLY 5 1.309 1.234 1.495 - 1.421 121.35 115.77 119.94 - 110.87 - 124.29 * * +* +* 6 GLU 6 1.315 1.239 1.542 1.545 1.459 124.16 115.93 121.61 110.75 113.67 112.59 122.39 * * * * 7 VAL 7 1.300 1.223 1.510 1.570 1.442 121.71 117.59 120.18 111.34 107.13 113.96 122.20 ** * * * * ** 8 GLN 8 1.288 1.238 1.499 1.524 1.420 120.36 115.23 120.96 110.19 111.89 109.72 123.80 +** * +* +** 9 PHE 9 1.300 1.242 1.511 1.550 1.431 122.49 116.42 120.34 112.09 108.23 112.26 123.24 ** * * * * ** 10 MET 10 1.298 1.237 1.506 1.542 1.446 122.25 117.02 120.53 110.40 110.11 109.80 122.43 ** ** 11 LYS 11 1.309 1.235 1.505 1.530 1.433 120.00 116.46 121.00 108.71 112.42 111.45 122.51 * * * Residue-by-residue listing for refined_3 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 1.321 1.254 1.538 1.527 1.436 122.19 116.64 120.60 110.97 108.82 103.68 122.67 * * ** * ** 13 PHE 13 1.295 1.231 1.513 1.549 1.444 121.72 117.43 120.11 111.55 109.02 110.85 122.45 ** ** 14 ILE 14 1.315 1.219 1.508 1.582 1.434 120.01 116.66 119.79 109.94 107.33 113.44 123.54 +* * * * +* 15 SER 15 1.325 1.219 1.535 1.538 1.473 123.50 116.31 120.72 110.91 112.39 109.46 122.95 16 GLU 16 1.314 1.225 1.528 1.523 1.449 122.76 116.75 120.77 109.87 110.52 109.55 122.45 * * 17 LYS 17 1.323 1.240 1.518 1.531 1.444 120.64 115.35 121.27 110.14 109.94 110.07 123.30 18 SER 18 1.317 1.216 1.521 1.516 1.443 123.20 115.77 120.72 112.75 112.53 109.45 123.51 * * 19 SER 19 1.318 1.243 1.554 1.544 1.441 122.68 115.45 121.39 111.28 107.77 108.54 123.17 * * * * 20 LYS 20 1.350 1.223 1.521 1.528 1.459 123.10 118.18 119.78 109.59 113.33 112.84 122.03 * * * 21 SER 21 1.320 1.229 1.518 1.533 1.444 119.06 115.84 121.50 110.28 113.40 110.05 122.66 * * 22 LEU 22 1.287 1.238 1.509 1.563 1.436 121.31 115.82 120.74 113.53 108.00 111.73 123.43 *** +* * +* * *** 23 GLU 23 1.305 1.204 1.528 1.559 1.428 121.94 116.78 121.17 114.21 111.76 110.22 121.96 +* * * +* ** ** 24 ILE 24 1.292 1.236 1.536 1.553 1.448 121.25 117.52 119.76 111.61 110.06 110.62 122.63 +** * +** 25 PRO 25 1.370 1.239 1.535 1.523 1.483 124.21 115.38 121.08 110.00 113.88 102.92 123.53 +* * * * +* 26 LEU 26 1.320 1.219 1.526 1.561 1.454 123.53 116.24 120.84 112.70 109.94 108.58 122.88 +* * * * +* 27 GLY 27 1.317 1.229 1.512 - 1.450 121.07 115.94 121.03 - 112.40 - 123.02 28 PHE 28 1.315 1.228 1.538 1.539 1.440 121.72 115.80 121.34 112.24 109.56 110.50 122.86 * * 29 ASN 29 1.324 1.235 1.534 1.538 1.465 122.62 116.47 120.59 110.51 110.19 109.88 122.89 30 GLU 30 1.328 1.232 1.519 1.541 1.473 121.95 116.78 120.46 109.45 112.28 113.71 122.75 +* +* 31 TYR 31 1.322 1.232 1.529 1.542 1.457 121.65 116.78 120.79 111.22 109.93 109.79 122.41 32 PHE 32 1.322 1.237 1.540 1.570 1.444 120.48 117.90 121.15 111.60 111.25 112.20 120.83 +* * * +* 33 PRO 33 1.332 1.239 1.512 1.526 1.446 122.18 116.70 120.68 109.78 108.64 104.60 122.62 * * * * 34 ALA 34 1.281 1.238 1.506 1.534 1.442 121.02 118.17 119.31 110.29 109.93 109.47 122.50 *** *** 35 PRO 35 1.340 1.232 1.518 1.535 1.459 121.98 117.53 119.56 109.37 108.95 103.62 122.90 * * 36 PHE 36 1.321 1.237 1.538 1.545 1.418 121.39 117.01 121.07 113.67 111.40 110.77 121.92 ** +* ** 37 PRO 37 1.343 1.237 1.520 1.518 1.441 123.53 115.37 121.69 110.47 113.36 102.79 122.89 +* * +* 38 ILE 38 1.297 1.235 1.538 1.591 1.439 122.15 116.59 121.13 110.96 109.58 112.15 122.26 ** +* * ** 39 THR 39 1.321 1.237 1.544 1.533 1.444 121.37 115.20 120.84 108.47 110.37 109.64 123.96 * * 40 VAL 40 1.319 1.231 1.546 1.584 1.466 126.23 119.08 119.53 110.41 106.65 111.19 121.38 +* +** * +* * +** 41 ASP 41 1.315 1.243 1.527 1.525 1.451 119.93 116.34 120.33 111.06 109.89 109.63 123.31 Residue-by-residue listing for refined_3 Page 7 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 42 LEU 42 1.314 1.235 1.512 1.540 1.452 122.94 116.28 120.40 108.28 109.78 110.27 123.32 * * 43 LEU 43 1.304 1.222 1.508 1.549 1.445 121.86 115.68 120.84 109.44 109.99 111.94 123.48 +* +* 44 ASP 44 1.292 1.236 1.522 1.533 1.446 123.88 115.23 121.15 111.76 111.45 109.13 123.62 +** * +** 45 TYR 45 1.315 1.226 1.548 1.544 1.467 124.49 117.55 120.51 111.00 112.70 109.35 121.92 * * +* +* 46 SER 46 1.320 1.242 1.538 1.532 1.461 121.66 116.07 121.26 110.66 111.19 109.63 122.67 47 GLY 47 1.324 1.230 1.500 - 1.444 121.00 115.57 121.06 - 111.47 - 123.37 48 ARG 48 1.304 1.227 1.486 1.501 1.434 122.54 115.34 120.93 110.01 110.90 111.64 123.72 +* +* * * +* 49 SER 49 1.278 1.240 1.517 1.537 1.436 121.63 115.78 120.76 111.16 111.15 110.38 123.42 +*** * +*** 50 TRP 50 1.304 1.222 1.502 1.536 1.452 122.82 116.38 120.81 110.27 109.84 112.41 122.81 +* * * +* 51 THR 51 1.288 1.235 1.537 1.525 1.426 121.36 116.09 120.90 111.28 109.33 109.07 123.00 +** +* * +** 52 VAL 52 1.310 1.218 1.518 1.558 1.444 122.26 116.45 121.23 109.74 110.65 110.37 122.30 * * 53 ARG 53 1.281 1.224 1.526 1.531 1.428 120.96 116.66 120.50 113.12 108.34 108.47 122.85 *** +* +* * * *** 54 MET 54 1.319 1.216 1.494 1.552 1.468 122.40 116.80 119.95 111.36 109.52 109.94 123.22 * * * 55 LYS 55 1.316 1.243 1.517 1.549 1.449 120.78 116.17 120.53 107.26 111.97 112.04 123.30 * * 56 LYS 56 1.327 1.231 1.498 1.511 1.443 121.30 115.65 120.70 106.19 106.24 110.00 123.62 * ** +* ** 57 ARG 57 1.271 1.228 1.497 1.538 1.436 123.70 117.07 120.15 109.27 110.08 113.46 122.79 **** * * * +* **** 58 GLY 58 1.286 1.238 1.505 - 1.426 119.93 115.54 120.96 - 113.13 - 123.46 *** +* *** 59 GLU 59 1.310 1.231 1.517 1.549 1.449 122.79 116.55 120.79 108.54 111.35 111.25 122.67 * * 60 LYS 60 1.306 1.225 1.496 1.530 1.422 121.64 116.27 120.60 109.30 110.01 109.49 123.11 +* * +* +* 61 VAL 61 1.297 1.243 1.501 1.546 1.433 120.87 116.89 120.11 110.13 106.72 112.37 122.97 ** * * +* ** 62 PHE 62 1.295 1.245 1.495 1.533 1.428 120.01 115.33 120.96 107.92 111.60 111.03 123.69 ** * +* * ** 63 LEU 63 1.298 1.219 1.499 1.534 1.426 121.41 116.01 120.44 110.02 105.27 111.67 123.46 ** * +* ** ** 64 THR 64 1.293 1.243 1.538 1.551 1.448 122.10 116.43 120.36 111.13 111.26 109.84 123.18 +** +** 65 VAL 65 1.338 1.243 1.517 1.555 1.456 122.58 115.04 121.57 111.23 110.82 113.39 123.35 * * 66 GLY 66 1.287 1.231 1.480 - 1.416 121.11 114.44 121.51 - 108.07 - 124.02 *** +* ** +* *** 67 TRP 67 1.329 1.244 1.504 1.546 1.442 122.53 115.28 121.59 109.47 108.88 110.86 123.07 68 GLU 68 1.316 1.208 1.517 1.532 1.428 119.80 116.70 120.62 113.56 112.27 114.75 122.61 * +* * +* ** ** 69 ASN 69 1.321 1.210 1.513 1.536 1.464 121.84 115.30 120.83 110.16 110.25 111.68 123.80 * * 70 PHE 70 1.306 1.236 1.516 1.548 1.449 124.33 115.71 121.13 110.44 110.08 108.99 123.11 +* * +* Residue-by-residue listing for refined_3 Page 8 ---------------------------------------- ................................................................................................................................... Residue ------------- <---------- Bond lengths ----------> <---------------------- Bond angles ----------------------> No. Type Seq Max Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev ----------------------------------------------------------------------------------------------------------------------------------- 71 VAL 71 1.330 1.239 1.516 1.574 1.458 121.36 115.31 121.21 110.88 109.90 112.25 123.48 * * 72 LYS 72 1.317 1.228 1.520 1.539 1.442 121.98 117.64 119.81 110.41 112.34 112.84 122.55 * * 73 ASP 73 1.347 1.234 1.510 1.532 1.484 119.53 116.98 120.42 109.74 112.65 112.95 122.58 * * * * * 74 ASN 74 1.312 1.230 1.509 1.541 1.455 120.19 115.17 120.76 108.92 109.79 111.15 123.98 * * 75 ASN 75 1.331 1.241 1.518 1.539 1.466 124.12 115.08 121.96 111.06 109.78 113.26 122.79 * +* +* 76 LEU 76 1.294 1.234 1.508 1.552 1.428 121.52 114.74 121.26 114.75 112.64 112.44 123.97 ** * +* ** * ** 77 GLU 77 1.288 1.248 1.505 1.543 1.426 124.45 115.46 120.36 109.36 109.97 111.22 124.12 +** +* +* +** 78 ASP 78 1.329 1.231 1.523 1.541 1.461 122.32 116.78 120.45 108.84 106.91 109.53 122.77 +* +* 79 GLY 79 1.291 1.235 1.496 - 1.441 120.43 115.09 121.23 - 109.72 - 123.65 +** * +** 80 LYS 80 1.316 1.240 1.517 1.536 1.442 122.32 118.87 119.16 109.91 105.59 110.80 121.97 * ** ** 81 TYR 81 1.311 1.231 1.488 1.530 1.436 119.56 115.39 121.04 111.10 110.71 111.54 123.57 * +* * * +* 82 LEU 82 1.292 1.243 1.516 1.545 1.422 122.25 115.45 121.02 113.61 112.12 110.56 123.47 +** +* +* +** 83 GLN 83 1.298 1.240 1.511 1.540 1.431 122.55 116.62 120.28 111.57 108.67 111.00 123.06 ** * ** 84 PHE 84 1.301 1.240 1.499 1.533 1.441 121.19 115.11 121.00 109.01 110.98 112.07 123.88 ** * ** 85 ILE 85 1.297 1.240 1.517 1.582 1.428 122.89 115.22 121.21 110.67 107.70 113.58 123.54 ** +* +* * * ** 86 TYR 86 1.290 1.231 1.513 1.546 1.428 123.24 115.71 121.16 111.01 110.29 109.24 123.09 +** +* +** 87 ASP 87 1.293 1.231 1.515 1.538 1.444 122.04 119.21 118.80 111.52 106.18 110.33 121.99 +** +* * +* +** 88 ARG 88 1.322 1.234 1.516 1.533 1.452 119.58 114.81 121.50 111.06 110.05 113.29 123.63 * +* +* 89 ASP 89 1.310 1.226 1.534 1.563 1.426 124.16 117.21 120.05 111.23 105.48 108.38 122.73 * +* +* * ** * ** 90 ARG 90 1.288 1.228 1.520 1.519 1.445 124.44 114.73 121.92 110.84 108.40 108.66 123.34 +** +* * +** 91 THR 91 1.304 1.239 1.546 1.552 1.435 123.27 116.95 120.32 109.29 109.02 108.75 122.70 +* * +* +* 92 PHE 92 1.323 1.231 1.514 1.539 1.459 121.80 116.34 120.66 108.94 110.12 111.80 122.99 93 TYR 93 1.301 1.224 1.527 1.538 1.444 122.04 117.10 120.34 110.30 108.70 110.21 122.56 +* +* 94 VAL 94 1.306 1.235 1.530 1.574 1.447 121.60 115.70 121.37 110.89 111.35 112.36 122.90 +* * +* 95 ILE 95 1.308 1.239 1.522 1.559 1.441 122.17 115.88 120.72 109.45 109.12 111.82 123.38 * * 96 ILE 96 1.307 1.241 1.520 1.574 1.448 122.42 115.95 121.28 110.95 108.77 111.58 122.73 +* * +* 97 TYR 97 1.297 1.237 1.511 1.549 1.419 120.94 113.19 122.08 115.41 112.10 113.62 124.69 ** ** +* +** +* * +** 98 GLY 98 1.297 1.237 1.498 - 1.428 124.62 114.43 121.18 - 106.50 - 124.34 ** * * ** ** ** Residue-by-residue listing for refined_3 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 ----------------------------------------------------------------------------------------------------------------------------------- 99 HIS 99 1.327 1.219 1.531 1.552 1.464 125.38 116.60 119.26 113.26 108.67 113.08 124.11 * ** +* +* ** 100 ASN 100 1.349 1.232 1.513 1.554 1.493 124.90 114.92 121.63 108.63 109.18 113.61 123.45 * * +* +* +* +* 101 MET 101 1.303 1.245 1.523 1.546 1.438 123.23 117.27 119.90 111.50 108.05 108.41 122.81 +* * * * +* 102 CYS 102 1.314 - 1.508 1.533 1.437 121.51 - - 110.79 109.08 111.23 - * * * ----------------------------------------------------------------------------------------------------------------------------------- Max deviations: **** * ** +* ** +** +* * +** ** ** * **** ----------------------------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_3 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 1.271 1.350 1.308 .016 **** * * C-N (Pro) 1.341 .016 5 1.321 1.370 1.341 .016 * +* C-O C-O 1.231 .020 101 1.204 1.254 1.233 .009 * * CA-C CH1E-C (except Gly) 1.525 .021 95 1.481 1.554 1.518 .015 ** * CH2G*-C (Gly) 1.516 .018 7 1.480 1.512 1.498 .009 +* CA-CB CH1E-CH3E (Ala) 1.521 .033 2 1.523 1.534 1.528 .006 CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.525 1.591 1.561 .019 +* CH1E-CH2E (the rest) 1.530 .020 75 1.501 1.570 1.538 .012 * +* N-CA NH1-CH1E (except Gly,Pro)1.458 .019 90 1.418 1.493 1.444 .015 ** +* NH1-CH2G* (Gly) 1.451 .016 7 1.416 1.450 1.432 .012 ** * N-CH1E (Pro) 1.466 .015 5 1.436 1.483 1.453 .017 ** * ------------------------------------------------------------------------------------------------------------- Residue-by-residue listing for refined_3 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 89 113.19 119.21 116.24 1.03 +* +* CH2G*-C-NH1 (Gly) 116.4 2.1 7 114.43 115.94 115.25 .57 CH1E-C-N (Pro) 116.9 1.5 5 115.37 117.53 116.32 .84 * O-C-N O-C-NH1 (except Pro) 123.0 1.6 96 120.83 124.69 123.06 .65 * * O-C-N (Pro) 122.0 1.4 5 122.62 123.53 122.92 .32 * C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 89 119.06 126.23 122.10 1.39 * +** C-NH1-CH2G* (Gly) 120.6 1.7 7 119.93 124.62 121.36 1.41 ** C-N-CH1E (Pro) 122.6 5.0 5 121.98 124.21 122.82 .89 CA-C-O CH1E-C-O (except Gly) 120.8 1.7 94 118.80 122.08 120.72 .65 * CH2G*-C-O (Gly) 120.8 2.1 7 119.94 121.51 120.99 .46 CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 2 110.29 110.43 110.36 .07 CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.47 111.61 110.51 .82 * CH2E-CH1E-C (the rest) 110.1 1.9 75 106.19 115.41 110.72 1.67 ** +** N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 90 105.27 113.67 109.95 1.88 ** NH1-CH2G*-C (Gly) 112.5 2.9 7 106.50 113.13 110.31 2.20 ** N-CH1E-C (Pro) 111.8 2.5 5 108.64 113.88 110.73 2.37 * N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 2 109.47 110.67 110.07 .60 NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 108.34 113.96 111.37 1.70 +* * N-CH1E-CH2E (Pro) 103.0 1.1 5 102.79 104.60 103.52 .65 * NH1-CH1E-CH2E (the rest) 110.5 1.7 70 108.38 114.75 110.98 1.55 * ** ------------------------------------------------------------------------------------------------------------- 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_3 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] 76 86.4% Residues in additional allowed regions [a,b,l,p] 9 10.2% Residues in generously allowed regions [~a,~b,~l,~p] 2 2.3% 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 86.4 83.8 10.0 .3 Inside b. Omega angle st dev 101 4.4 6.0 3.0 -.5 Inside c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside d. Zeta angle st dev 95 2.0 3.1 1.6 -.7 Inside e. H-bond energy st dev 59 1.0 .8 .2 .8 Inside f. Overall G-factor 102 -.1 -.4 .3 .8 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 20 6.9 18.1 6.5 -1.7 BETTER b. Chi-1 trans st dev 29 6.5 19.0 5.3 -2.4 BETTER c. Chi-1 gauche plus st dev 39 6.0 17.5 4.9 -2.4 BETTER d. Chi-1 pooled st dev 88 7.7 18.2 4.8 -2.2 BETTER e. Chi-2 trans st dev 20 5.5 20.4 5.0 -3.0 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% 86.4 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 .98 3 Residue-by-residue listing for refined_3 Page 13 ---------------------------------------- G - F A C T O R S Average Parameter Score Score --------- ----- ----- Dihedral angles:- Phi-psi distribution -.51 Chi1-chi2 distribution -.37 Chi1 only -.11 Chi3 & chi4 .20 Omega -.28 ------ -.30 ===== Main-chain covalent forces:- Main-chain bond lengths -.14 Main-chain bond angles .34 ------ .14 ===== OVERALL AVERAGE -.15 ===== Ideally, scores should be above -0.5. Values below -1.0 may need investigation.