Residue-by-residue listing for refined_19 Page 1
----------------------------------------
This listing highlights the residues in the structure which may need investigation.
The ideal values and standard deviations against which the structure has been compared are shown in the following table:
<------------------------------- I D E A L V A L U E S ------------------------------->
Chi-1 dihedral Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality
g(-) trans g(+) Chi-2 phi helix psi rt-hand lf-hand bond dihedral en. C-alpha
------------------------------------------------------------------------------------------
Ideal value 64.1 183.6 -66.7 177.4 -65.4 -65.3 -39.4 96.8 -85.8 2.0 180.0 -2.0 33.9
Standard deviation 15.7 16.8 15.0 18.5 11.2 11.9 11.3 14.8 10.7 .1 5.8 .8 3.5
------------------------------------------------------------------------------------------
In the listing below, properties that deviate from these values are highlighted by asterisks and plus-signs. Each asterisk
represents one standard deviation, and each plus-sign represents half a standard deviation. So, a highlight such as +***, indicates
that the value of the parameter is between 3.5 and 4.0 standard deviations from the ideal value shown above.
Where the deviation is greater than 4.5 standard deviations its numerical value is shown; for example, *5.5*.
The final column gives the maximum deviation in each row, while the maximum column deviations are shown at the end of the listing.
Also at the end are the keys to the codes used for the secondary structure and Ramachandran plot assignments.
Full print-out.
...................................................................................................................................
Residue Kabsch Region
--------- Sander of
No. Type Seq sec Ramch. Chi-1 dihedral Chi-2 Proline Phi Helix Chi-3 Chi-3 Disulph Omega H-bond Chirality Bad Max
Chain no. struc plot g(-) trans g(+) trans phi helix psi rt-hand lf-hand bond dihedral en. C-alpha contacts dev
-----------------------------------------------------------------------------------------------------------------------------------
1 MET 1 - 69.9 - - - - - - - - - 177.5 - 35.1 -
2 THR 2 B 49.4 - - - - - - - - - 181.1 - 33.4 -
3 GLU 3 e b - 183.3 - 179.2 - - - - - - 188.4 -.8 34.6 -
* +* +*
4 VAL 4 E B - - -68.3 - - - - - - - 177.5 - 34.4 -
5 TYR 5 E B 67.6 - - - - - - - - - 174.6 -3.0 32.8 -
* *
6 ASP 6 E B - - -63.5 - - - - - - - 179.4 - 35.6 -
7 LEU 7 E B - - -54.1 - - - - - - - 170.0 -3.5 37.1 -
+* +* +*
8 GLU 8 E B - 181.0 - 178.0 - - - - - - 186.7 -1.2 34.2 -
* * *
9 ILE 9 E B - - -53.8 178.0 - - - - - - 175.4 -3.1 34.1 -
* *
10 THR 10 E B 54.6 - - - - - - - - - 179.1 -2.8 34.4 -
* *
11 THR 11 E B 43.5 - - - - - - - - - 173.8 -1.9 34.9 -
* * *
12 ASN 12 e A - 142.9 - - - - - - - - 184.3 -1.3 33.9 -
** * **
13 ALA 13 S A - - - - - - - - - - 179.0 - 33.1 -
14 THR 14 B 53.8 - - - - - - - - - 180.3 - 30.3 -
* *
15 ASP 15 A - - -67.4 - - - - - - - 176.4 - 32.4 -
16 PHE 16 B - 178.9 - - - - - - - - 177.3 - 35.6 -
17 PRO 17 - - - - - -76.0 - - - - - 180.6 - 38.6 -
* *
Residue-by-residue listing for refined_19 Page 2
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...................................................................................................................................
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
-----------------------------------------------------------------------------------------------------------------------------------
18 MET 18 E B - 181.1 - 182.2 - - - - - - 176.6 -2.8 34.2 -
* *
19 GLU 19 E B - - -69.3 - - - - - - - 177.7 -.5 34.6 -
** **
20 LYS 20 E B - 193.1 - 177.5 - - - - - - 183.9 -2.2 33.7 -
21 LYS 21 E B - 182.2 - 178.8 - - - - - - 178.2 - 35.6 -
22 TYR 22 E B - - -71.5 - - - - - - - 177.6 -2.1 34.4 -
23 PRO 23 E - - - - - -74.1 - - - - - 180.5 - 39.0 -
* *
24 ALA 24 e A - - - - - - - - - - 181.1 -1.8 33.2 -
25 GLY 25 T - - - - - - - - - - - 180.1 -.9 - -
+* +*
26 MET 26 t B - 191.9 - - - - - - - - 180.3 -1.4 33.9 -
27 SER 27 h B 56.3 - - - - - - - - - 177.6 - 36.2 -
28 LEU 28 H A - 206.2 - 176.5 - -71.5 -29.0 - - - 180.1 -1.0 34.7 -
* * *
29 ASN 29 H A - - -66.5 - - -60.6 -32.5 - - - 175.3 - 31.7 -
30 ASP 30 H A - 174.9 - - - -68.3 -47.2 - - - 180.8 - 35.5 -
31 LEU 31 H A - 189.2 - 170.9 - -62.4 -39.5 - - - 175.2 -1.4 35.1 -
32 LYS 32 H A - - -89.2 - - -54.2 -51.7 - - - 183.1 -3.4 34.9 -
* * +* +*
33 LYS 33 H A - 202.0 - - - -68.5 -23.5 - - - 181.7 -2.0 34.8 -
* * *
34 LYS 34 H A - - -71.9 - - -78.6 -43.2 - - - 175.3 -1.5 37.7 -
* * *
35 LEU 35 H A - 169.9 - - - -64.8 -44.7 - - - 178.3 -3.0 35.6 -
* *
36 GLU 36 H A - - -68.4 - - -61.3 -30.7 - - - 174.9 -3.2 32.5 -
+* +*
37 LEU 37 H A - 183.1 - - - -62.5 -31.1 - - - 180.4 -1.1 34.9 -
* *
38 VAL 38 H A - 181.2 - - - -89.0 -38.3 - - - 181.3 -1.1 34.8 -
+* * +*
39 VAL 39 H A - 185.4 - - - -79.2 -28.4 - - - 177.8 -2.8 33.7 -
* * *
40 GLY 40 h - - - - - - - - - - - 177.5 -2.7 - -
41 THR 41 S b - 188.5 - - - - - - - - 180.1 - 31.3 -
42 THR 42 g B 54.2 - - - - - - - - - 186.8 - 33.2 -
* *
43 VAL 43 G A - - -69.5 - - - - - - - 180.9 - 31.7 -
44 ASP 44 G A - 185.4 - - - - - - - - 181.8 - 34.1 -
45 SER 45 e A - - -64.3 - - - - - - - 179.3 -.6 34.9 -
+* +*
46 MET 46 E B - 223.2 - - - - - - - - 187.4 -1.1 35.5 -
** * * **
47 ARG 47 E B - 192.5 - - - - - - - - 184.3 -2.8 34.7 -
48 ILE 48 E B - - -69.5 - - - - - - - 174.1 - 32.9 -
* *
49 GLN 49 E B - - -62.6 - - - - - - - 179.5 -3.5 33.7 -
** **
50 LEU 50 E B - 186.0 - - - - - - - - 177.2 -3.1 35.7 -
* *
51 PHE 51 E B - - -64.9 - - - - - - - 180.0 -3.2 34.4 -
+* +*
52 ASP 52 e b 59.5 - - - - - - - - - 184.3 -1.8 32.2 -
53 GLY 53 T - - - - - - - - - - - 179.3 - - -
54 ASP 54 T A - - -67.5 - - - - - - - 175.8 - 33.2 -
Residue-by-residue listing for refined_19 Page 3
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...................................................................................................................................
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 ASP 55 t ~l - 183.7 - - - - - - - - 177.8 -1.8 32.3 -
** **
56 GLN 56 e B 51.9 - - 179.2 - - - - - - 179.1 - 34.8 -
57 LEU 57 E B - 181.2 - - - - - - - - 179.6 - 34.3 -
58 LYS 58 E A - 204.6 - - - - - - - - 178.4 -3.2 35.3 -
* +* +*
59 GLY 59 E - - - - - - - - - - - 178.2 -1.5 - -
60 GLU 60 E B - 178.6 - 178.6 - - - - - - 184.4 - 34.6 -
61 LEU 61 e b - - -60.2 180.1 - - - - - - 182.7 -1.8 35.1 -
62 THR 62 ~l - 197.8 - - - - - - - - 177.2 - 27.9 -
** +* **
63 ASP 63 B - - -54.6 - - - - - - - 179.3 - 35.0 -
64 GLY 64 - - - - - - - - - - - 175.8 -.8 - -
+* +*
65 ALA 65 S A - - - - - - - - - - 179.1 - 34.4 -
66 LYS 66 S B 50.7 - - 184.2 - - - - - - 184.2 - 33.7 -
67 SER 67 B B 52.9 - - - - - - - - - 178.2 - 35.0 -
68 LEU 68 T A - - -62.1 169.7 - - - - - - 178.7 -2.5 34.8 -
69 LYS 69 T A - 176.8 - 187.4 - - - - - - 185.3 -2.4 36.1 -
70 ASP 70 T A - 193.0 - - - - - - - - 173.8 - 34.8 -
* *
71 LEU 71 T A - - -71.4 172.7 - - - - - - 181.2 -1.4 35.5 -
72 GLY 72 T - - - - - - - - - - - 179.8 -1.4 - -
73 VAL 73 t b - 187.1 - - - - - - - - 183.1 -2.4 35.5 -
74 ARG 74 t b - - -57.9 179.0 - - - - - - 180.9 -1.1 34.5 -
* *
75 ASP 75 T B 63.3 - - - - - - - - - 181.1 - 31.6 -
76 GLY 76 T - - - - - - - - - - - 177.7 -2.6 - -
77 TYR 77 e B - - -71.7 - - - - - - - 181.8 -1.6 33.5 -
78 ARG 78 E B 66.5 - - 179.6 - - - - - - 184.3 -2.8 28.0 -
* +* +*
79 ILE 79 E B - - -70.0 - - - - - - - 179.6 -2.0 33.8 -
80 HIS 80 E B - 172.7 - - - - - - - - 177.4 -3.3 35.4 -
+* +*
81 ALA 81 E B - - - - - - - - - - 182.5 -2.9 33.6 -
* *
82 VAL 82 E B 57.8 - - - - - - - - - 182.5 -3.4 32.9 -
+* +*
83 ASP 83 E B - - -54.3 - - - - - - - 178.8 - 37.0 -
84 VAL 84 e A - 181.1 - - - - - - - - 181.4 -2.2 34.2 -
85 THR 85 S A - 183.7 - - - - - - - - 182.2 -1.6 33.9 -
86 GLY 86 S - - - - - - - - - - - 181.8 - - -
87 GLY 87 - - - - - - - - - - - 179.8 - - -
88 ASN 88 S B - 183.4 - - - - - - - - 178.3 - 34.1 -
89 GLU 89 l - - -61.1 177.6 - - - - - - 181.7 -.6 31.3 -
+* +*
90 ASP 90 - - 175.7 - - - - - - - - - - 34.1 -
-----------------------------------------------------------------------------------------------------------------------------------
Max deviations: ** * ** * +* * +* ** +* **
-----------------------------------------------------------------------------------------------------------------------------------
Mean values: 56.8 185.3 -65.6 178.3 -75.1 -68.4 -36.6 - - - 179.7 -2.1 34.2
Standard deviations: 7.4 13.0 7.6 4.2 1.3 9.8 8.7 - - - 3.3 .9 1.8
Numbers of values: 15 34 26 18 2 12 12 0 0 0 89 54 81 0
Residue-by-residue listing for refined_19 Page 4
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KEY TO CODES:
------------
Regions of the Ramachandran plot Secondary structure (extended Kabsch/Sander)
-------------------------------- --------------------------------------------
A - Core alpha B - residue in isolated beta-bridge
a - Allowed alpha E - extended strand, participates in beta-ladder
~a - Generous alpha ** Generous G - 3-helix (3/10 helix)
B - Core beta H - 4-helix (alpha-helix)
b - Allowed beta I - 5-helix (pi-helix)
~b - Generous beta ** Generous S - bend
L - Core left-handed alpha T - hydrogen-bonded turn
l - Allowed left-handed alpha
~l - Generous left-handed alpha ** Generous e - extension of beta-strand
p - Allowed epsilon g - extension of 3/10 helix
~p - Generous epsilon ** Generous h - extension of alpha-helix
XX - Outside major areas **** Disallowed
Residue-by-residue listing for refined_19 Page 5
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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 1.512 1.546 1.460 - 117.47 119.81 109.37 108.32 110.95 122.71
* *
2 THR 2 1.312 1.238 1.515 1.538 1.429 120.76 115.28 121.29 110.81 110.28 111.40 123.43
* +* +*
3 GLU 3 1.296 1.220 1.500 1.525 1.429 123.48 115.19 121.30 111.38 107.02 110.03 123.45
** * +* * **
4 VAL 4 1.289 1.235 1.518 1.560 1.436 123.11 115.25 121.27 109.49 112.18 110.88 123.44
+** * +**
5 TYR 5 1.296 1.234 1.513 1.545 1.442 122.89 116.62 120.11 111.92 109.91 111.38 123.07
** **
6 ASP 6 1.317 1.247 1.492 1.532 1.465 121.56 116.01 120.44 106.82 108.08 112.56 123.56
+* +* * * +*
7 LEU 7 1.283 1.244 1.500 1.543 1.411 122.38 115.72 120.70 105.85 108.40 111.71 123.58
*** * ** ** ***
8 GLU 8 1.285 1.218 1.497 1.516 1.424 121.78 116.76 120.56 111.64 105.15 110.87 122.60
*** * +* ** ***
9 ILE 9 1.280 1.243 1.510 1.550 1.441 120.39 114.91 121.28 109.23 111.97 111.53 123.80
+*** +***
10 THR 10 1.292 1.234 1.500 1.539 1.428 123.24 116.18 121.01 108.55 108.76 112.86 122.82
+** * +* +**
11 THR 11 1.274 1.219 1.491 1.527 1.377 123.05 114.61 121.39 109.92 109.73 110.67 123.91
+*** +* **** ****
Residue-by-residue listing for refined_19 Page 6
----------------------------------------
...................................................................................................................................
Residue
------------- <---------- Bond lengths ----------> <---------------------- Bond angles ---------------------->
No. Type Seq Max
Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev
-----------------------------------------------------------------------------------------------------------------------------------
12 ASN 12 1.268 1.234 1.485 1.527 1.441 123.10 114.83 121.31 111.36 111.32 109.86 123.85
**** +* ****
13 ALA 13 1.277 1.232 1.514 1.493 1.406 120.83 116.77 120.69 112.81 111.36 109.16 122.54
+*** +** +* +***
14 THR 14 1.307 1.235 1.520 1.565 1.438 119.66 116.57 120.65 112.46 111.84 113.52 122.75
+* * * +* * +*
15 ASP 15 1.318 1.227 1.503 1.539 1.467 121.48 115.36 121.24 110.74 110.86 112.55 123.39
* * *
16 PHE 16 1.308 1.234 1.520 1.538 1.431 122.31 118.00 120.15 109.58 108.24 110.06 121.81
+* * * +*
17 PRO 17 1.326 1.232 1.513 1.528 1.441 122.00 116.37 120.83 109.91 110.32 104.52 122.79
+* * +*
18 MET 18 1.291 1.237 1.505 1.536 1.438 120.93 116.09 120.47 109.76 109.90 111.45 123.44
+** * +**
19 GLU 19 1.306 1.240 1.502 1.534 1.435 121.76 116.20 120.55 108.58 109.19 112.31 123.24
+* * * * +*
20 LYS 20 1.288 1.210 1.513 1.520 1.432 121.57 117.21 119.88 111.40 108.55 110.82 122.88
+** * * +**
21 LYS 21 1.299 1.239 1.552 1.530 1.443 122.62 116.23 120.71 111.61 111.44 106.85 123.06
** * ** **
22 TYR 22 1.330 1.228 1.529 1.549 1.478 123.71 118.83 119.53 108.60 109.78 112.11 121.64
* * * *
23 PRO 23 1.357 1.231 1.521 1.538 1.464 122.36 116.69 120.50 108.88 111.89 104.59 122.77
* *
24 ALA 24 1.324 1.231 1.521 1.521 1.466 121.21 115.19 121.71 111.05 110.81 110.94 123.07
25 GLY 25 1.300 1.235 1.516 - 1.441 121.16 117.27 120.27 - 113.31 - 122.45
** **
26 MET 26 1.321 1.236 1.550 1.542 1.452 120.58 117.02 120.23 111.58 110.06 109.72 122.76
* *
27 SER 27 1.326 1.249 1.509 1.524 1.448 122.88 116.17 120.95 109.00 110.36 108.92 122.87
28 LEU 28 1.318 1.202 1.523 1.521 1.440 120.67 116.82 120.50 110.62 108.55 109.93 122.64
* *
29 ASN 29 1.328 1.236 1.517 1.535 1.488 121.16 116.02 120.87 111.08 111.16 112.79 123.08
+* * +*
30 ASP 30 1.321 1.223 1.504 1.512 1.457 121.62 115.35 120.55 108.99 110.05 109.84 124.02
31 LEU 31 1.328 1.219 1.509 1.554 1.476 123.21 114.92 121.15 111.37 107.90 109.03 123.92
* * *
32 LYS 32 1.310 1.182 1.490 1.536 1.445 123.57 116.77 120.05 109.52 111.16 110.33 123.11
* ** +* * **
33 LYS 33 1.290 1.231 1.551 1.521 1.438 122.43 116.29 120.90 111.46 110.95 108.18 122.76
+** * * * +**
34 LYS 34 1.325 1.231 1.498 1.517 1.420 123.68 113.09 122.30 109.50 107.03 107.05 124.60
* +* * +* * ** * **
35 LEU 35 1.292 1.213 1.528 1.523 1.412 124.94 116.51 120.42 111.46 110.15 107.54 123.05
+** ** +* +* +**
36 GLU 36 1.313 1.226 1.506 1.502 1.436 123.43 116.37 120.92 111.35 112.76 110.92 122.70
* * * *
37 LEU 37 1.305 1.227 1.542 1.534 1.449 121.64 115.48 121.19 110.23 109.26 109.85 123.31
+* +*
38 VAL 38 1.320 1.235 1.541 1.554 1.452 123.43 116.84 120.79 109.40 110.87 110.54 122.36
39 VAL 39 1.332 1.240 1.517 1.555 1.469 120.78 116.13 121.06 109.68 110.76 111.96 122.73
40 GLY 40 1.303 1.229 1.502 - 1.427 120.64 117.53 120.34 - 112.59 - 122.13
+* * +*
41 THR 41 1.309 1.250 1.521 1.576 1.440 118.17 115.96 120.79 112.79 110.13 112.70 123.12
* * +* +* +*
Residue-by-residue listing for refined_19 Page 7
----------------------------------------
...................................................................................................................................
Residue
------------- <---------- Bond lengths ----------> <---------------------- Bond angles ---------------------->
No. Type Seq Max
Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev
-----------------------------------------------------------------------------------------------------------------------------------
42 THR 42 1.285 1.235 1.530 1.533 1.413 122.24 116.57 120.69 111.75 110.20 110.85 122.70
*** ** * ***
43 VAL 43 1.320 1.233 1.522 1.538 1.453 122.33 116.67 120.06 110.24 114.88 112.31 123.28
* *
44 ASP 44 1.293 1.229 1.539 1.528 1.467 122.55 116.65 121.23 110.37 111.70 109.93 122.08
+** +**
45 SER 45 1.311 1.251 1.532 1.493 1.426 122.57 116.27 121.10 110.95 112.85 107.85 122.63
* * +* +* +* +*
46 MET 46 1.304 1.240 1.532 1.509 1.442 121.35 116.79 120.52 111.01 108.24 108.16 122.69
+* * * * +*
47 ARG 47 1.308 1.214 1.535 1.537 1.478 122.38 117.57 119.95 110.49 109.96 109.55 122.45
* * *
48 ILE 48 1.333 1.242 1.545 1.591 1.473 121.51 115.52 121.05 109.36 113.20 112.60 123.43
+* +*
49 GLN 49 1.328 1.230 1.533 1.551 1.443 124.07 117.30 120.38 108.52 109.11 113.60 122.32
* * +* +*
50 LEU 50 1.311 1.231 1.520 1.534 1.462 121.39 116.91 120.22 108.56 109.57 110.33 122.87
* *
51 PHE 51 1.304 1.237 1.511 1.529 1.452 122.38 117.11 120.37 109.51 109.55 111.31 122.52
+* +*
52 ASP 52 1.308 1.249 1.524 1.537 1.421 120.99 115.14 121.32 111.37 111.74 112.04 123.54
* +* +*
53 GLY 53 1.317 1.230 1.512 - 1.454 122.50 117.32 120.29 - 114.03 - 122.40
* *
54 ASP 54 1.317 1.230 1.510 1.528 1.444 121.14 115.56 120.67 110.90 110.61 111.33 123.76
55 ASP 55 1.348 1.237 1.525 1.530 1.493 125.53 114.88 121.36 111.29 112.45 111.14 123.76
* +* ** **
56 GLN 56 1.296 1.245 1.525 1.523 1.451 124.62 115.27 121.40 109.81 112.06 109.48 123.33
** +* **
57 LEU 57 1.308 1.238 1.514 1.542 1.440 121.90 116.10 120.79 110.63 109.16 110.67 123.09
+* +*
58 LYS 58 1.303 1.230 1.520 1.541 1.432 121.49 115.25 121.43 111.25 106.85 109.17 123.27
+* * +* +*
59 GLY 59 1.305 1.241 1.496 - 1.431 121.48 116.39 120.16 - 110.74 - 123.46
+* * * +*
60 GLU 60 1.300 1.236 1.505 1.533 1.423 122.45 116.15 120.70 111.38 107.43 110.09 123.15
** +* * **
61 LEU 61 1.293 1.217 1.529 1.527 1.440 121.88 115.55 119.17 110.88 109.83 108.82 125.24
+** * +**
62 THR 62 1.355 1.235 1.538 1.589 1.497 128.94 117.19 120.50 111.22 112.86 117.05 122.27
+* +* ** **** *** ****
63 ASP 63 1.321 1.228 1.504 1.519 1.461 120.52 116.34 120.89 107.32 109.08 112.49 122.78
* * *
64 GLY 64 1.289 1.220 1.499 - 1.439 120.60 116.35 120.55 - 111.91 - 123.09
+** +**
65 ALA 65 1.318 1.230 1.520 1.520 1.460 121.64 114.61 121.77 110.37 109.10 110.41 123.62
66 LYS 66 1.310 1.244 1.518 1.529 1.430 124.00 117.49 119.78 112.55 109.07 109.60 122.73
* * * * *
67 SER 67 1.313 1.240 1.484 1.514 1.408 120.86 114.06 121.57 109.80 111.39 109.95 124.35
* +* +** * +**
68 LEU 68 1.286 1.228 1.523 1.519 1.439 123.85 115.23 121.40 112.28 109.85 107.72 123.24
*** * * * +* ***
69 LYS 69 1.316 1.229 1.506 1.535 1.451 122.62 114.93 121.52 108.16 109.28 110.39 123.52
* *
Residue-by-residue listing for refined_19 Page 8
----------------------------------------
...................................................................................................................................
Residue
------------- <---------- Bond lengths ----------> <---------------------- Bond angles ---------------------->
No. Type Seq Max
Chain no. C-N C-O CA-C CA-CB N-CA C-N-CA CA-C-N CA-C-O CB-CA-C N-CA-C N-CA-CB O-C-N dev
-----------------------------------------------------------------------------------------------------------------------------------
70 ASP 70 1.312 1.235 1.517 1.504 1.453 122.75 115.09 121.70 110.97 110.51 108.64 123.20
* * * *
71 LEU 71 1.312 1.231 1.521 1.530 1.472 122.48 116.39 120.82 107.94 110.99 110.68 122.78
* * *
72 GLY 72 1.314 1.234 1.509 - 1.444 120.44 115.77 121.10 - 111.32 - 123.13
* *
73 VAL 73 1.313 1.231 1.524 1.550 1.430 121.98 116.33 121.11 109.01 107.15 111.15 122.44
* * * *
74 ARG 74 1.298 1.237 1.511 1.530 1.443 121.20 116.62 120.44 110.56 109.87 110.14 122.93
** **
75 ASP 75 1.316 1.238 1.487 1.530 1.447 120.89 113.88 122.08 110.54 111.78 113.50 124.03
+* * +* +*
76 GLY 76 1.278 1.231 1.519 - 1.447 121.17 117.02 120.74 - 112.84 - 122.23
+*** +***
77 TYR 77 1.314 1.243 1.500 1.543 1.450 120.88 117.40 120.30 110.95 108.46 111.77 122.29
* * *
78 ARG 78 1.304 1.231 1.494 1.529 1.414 118.12 114.26 121.84 113.94 112.57 114.48 123.88
+* * ** +* ** ** **
79 ILE 79 1.291 1.229 1.512 1.582 1.421 123.39 115.39 121.23 110.52 109.28 111.99 123.37
+** +* +* +**
80 HIS 80 1.280 1.207 1.503 1.532 1.424 123.03 116.54 120.62 110.17 109.38 109.49 122.84
*** * * +* ***
81 ALA 81 1.276 1.230 1.523 1.514 1.424 121.20 116.92 120.48 112.42 109.41 109.58 122.59
+*** +* * +***
82 VAL 82 1.304 1.246 1.519 1.574 1.427 121.86 114.77 121.69 111.74 110.03 111.72 123.54
+* * +* * +*
83 ASP 83 1.293 1.220 1.499 1.516 1.408 123.86 116.48 120.80 108.57 109.33 108.70 122.72
+** * +** * * +**
84 VAL 84 1.295 1.231 1.519 1.554 1.446 120.64 115.14 121.51 110.11 108.70 111.54 123.30
** **
85 THR 85 1.318 1.233 1.529 1.559 1.447 122.25 116.18 120.86 110.40 111.49 110.83 122.93
86 GLY 86 1.307 1.227 1.504 - 1.445 120.65 116.27 120.40 - 112.56 - 123.32
+* +*
87 GLY 87 1.324 1.243 1.521 - 1.449 120.98 116.87 120.93 - 112.27 - 122.20
88 ASN 88 1.305 1.237 1.520 1.531 1.420 120.74 115.03 120.51 110.47 110.14 110.73 124.46
+* ** **
89 GLU 89 1.336 1.243 1.532 1.527 1.465 124.79 115.28 121.40 112.12 113.18 111.51 123.29
+* * +*
90 ASP 90 1.306 - 1.509 1.530 1.449 123.02 - - 110.63 110.04 110.49 -
+* +*
-----------------------------------------------------------------------------------------------------------------------------------
Max deviations: **** ** +* +* **** **** +* ** ** *** * ****
-----------------------------------------------------------------------------------------------------------------------------------
Residue-by-residue listing for refined_19 Page 9
----------------------------------------
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 87 1.268 1.355 1.307 .017
**** +* +*
C-N (Pro) 1.341 .016 2 1.326 1.357 1.341 .015
C-O C-O 1.231 .020 89 1.182 1.251 1.232 .011
** *
CA-C CH1E-C (except Gly) 1.525 .021 81 1.484 1.552 1.516 .015
+* *
CH2G*-C (Gly) 1.516 .018 9 1.496 1.521 1.509 .009
*
CA-CB CH1E-CH3E (Ala) 1.521 .033 4 1.493 1.521 1.512 .012
CH1E-CH1E (Ile,Thr,Val) 1.540 .027 18 1.527 1.591 1.557 .018
+*
CH1E-CH2E (the rest) 1.530 .020 59 1.493 1.554 1.529 .012
+* *
N-CA NH1-CH1E (except Gly,Pro)1.458 .019 79 1.377 1.497 1.443 .021
**** **
NH1-CH2G* (Gly) 1.451 .016 9 1.427 1.454 1.442 .008
*
N-CH1E (Pro) 1.466 .015 2 1.441 1.464 1.452 .011
+*
-------------------------------------------------------------------------------------------------------------
Residue-by-residue listing for refined_19 Page 10
----------------------------------------
+-----------------+
| 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 78 113.09 118.83 116.00 1.00
+* *
CH2G*-C-NH1 (Gly) 116.4 2.1 9 115.77 117.53 116.75 .55
CH1E-C-N (Pro) 116.9 1.5 2 116.37 116.69 116.53 .16
O-C-N O-C-NH1 (except Pro) 123.0 1.6 87 121.64 125.24 123.09 .62
*
O-C-N (Pro) 122.0 1.4 2 122.77 122.79 122.78 .01
C-N-CA C-NH1-CH1E (except Gly,Pro)121.7 1.8 78 118.12 128.94 122.21 1.56
+* ****
C-NH1-CH2G* (Gly) 120.6 1.7 9 120.44 122.50 121.07 .60
*
C-N-CH1E (Pro) 122.6 5.0 2 122.00 122.36 122.18 .18
CA-C-O CH1E-C-O (except Gly) 120.8 1.7 80 119.17 122.30 120.84 .58
CH2G*-C-O (Gly) 120.8 2.1 9 120.16 121.10 120.53 .31
CB-CA-C CH3E-CH1E-C (Ala) 110.5 1.5 4 110.37 112.81 111.66 .99
+*
CH1E-CH1E-C (Ile,Thr,Val) 109.1 2.2 18 108.55 112.79 110.37 1.18
+*
CH2E-CH1E-C (the rest) 110.1 1.9 59 105.85 113.94 110.30 1.46
** **
N-CA-C NH1-CH1E-C (except Gly,Pro)111.2 2.8 79 105.15 114.88 110.08 1.70
** *
NH1-CH2G*-C (Gly) 112.5 2.9 9 110.74 114.03 112.40 .94
N-CH1E-C (Pro) 111.8 2.5 2 110.32 111.89 111.10 .78
N-CA-CB NH1-CH1E-CH3E (Ala) 110.4 1.5 4 109.16 110.94 110.02 .69
NH1-CH1E-CH1E (Ile,Thr,Val) 111.5 1.7 18 110.54 117.05 112.00 1.47
***
N-CH1E-CH2E (Pro) 103.0 1.1 2 104.52 104.59 104.55 .03
* * *
NH1-CH1E-CH2E (the rest) 110.5 1.7 57 106.85 114.48 110.37 1.63
** **
-------------------------------------------------------------------------------------------------------------
The small molecule data used in the above analysis is from Engh & Huber (1991). The atom labelling follows that used in the
X-PLOR dictionary, with some additional atoms (marked with an asterisk) as defined by Engh & Huber.
Residue-by-residue listing for refined_19 Page 11
----------------------------------------
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] 68 88.3%
Residues in additional allowed regions [a,b,l,p] 7 9.1%
Residues in generously allowed regions [~a,~b,~l,~p] 2 2.6%
Residues in disallowed regions [XX] 0 .0%
---- ------
Number of non-glycine and non-proline residues 77 100.0%
Number of end-residues (excl. Gly and Pro) 2
Number of glycine residues 9
Number of proline residues 2
----
Total number of residues 90
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 77 88.3 83.8 10.0 .5 Inside
b. Omega angle st dev 89 3.3 6.0 3.0 -.9 Inside
c. Bad contacts / 100 residues 0 .0 4.2 10.0 -.4 Inside
d. Zeta angle st dev 81 1.8 3.1 1.6 -.8 Inside
e. H-bond energy st dev 54 .9 .8 .2 .4 Inside
f. Overall G-factor 90 -.1 -.4 .3 1.0 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 15 7.4 18.1 6.5 -1.7 BETTER
b. Chi-1 trans st dev 34 13.0 19.0 5.3 -1.1 BETTER
c. Chi-1 gauche plus st dev 26 7.6 17.5 4.9 -2.0 BETTER
d. Chi-1 pooled st dev 75 10.7 18.2 4.8 -1.5 BETTER
e. Chi-2 trans st dev 18 4.2 20.4 5.0 -3.2 BETTER
M O R R I S E T A L . C L A S S I F I C A T I O N
Mean St.dev Classification
Parameter m s 1 2 3 4 Value Class
--------- ---- --- ------------------------------------ ----- -----
Phi-psi distribution - - >75.0% >65.0% >55.0% <55.0% 88.3 1
Chi-1 st.dev. 18.2 6.2 <12.0 <18.2 <24.4 >24.4 7.7 1
H-bond energy st dev .87 .24 < .63 < .87 <1.11 >1.11 .90 3
Residue-by-residue listing for refined_19 Page 12
----------------------------------------
G - F A C T O R S
Average
Parameter Score Score
--------- ----- -----
Dihedral angles:-
Phi-psi distribution -.28
Chi1-chi2 distribution -.54
Chi1 only -.37
Chi3 & chi4 .37
Omega .03
------ -.16
=====
Main-chain covalent forces:-
Main-chain bond lengths -.30
Main-chain bond angles .38
------ .10
=====
OVERALL AVERAGE -.08
=====
Ideally, scores should be above -0.5. Values below -1.0 may need investigation.