Directory UMM :wiley:Public:journals:jcc:suppmat:17:
SUPPLEMENTARY MATERIAL
for
From secondary structure to three-dimensional structure:
An improved dihedral angle probability distribution function
for use with energy searches for the native
structures of polypeptides and proteins
Betty Chengx , Akbar Nayeem3, Harold A. Scheragay
Baker Laboratory of Chemistry, Cornell University, Ithaca, N.Y., 14853-1301.
(Journal of Computational Chemistry)
Table 1.
Proteins and polypeptides used to derive the trivariate probability distributions for the twenty amino acids.
PDB identi er
1INS/A
Porcine insulin B chain
1INS/B
Bovine pancreatic phospholipase
1BP2
Rice ferricytochrome C
1CCR
Crambin
1CRN
Subtilisin Carlsberg complex with Eglin-C
1CSE/A
Eglin-C (see above)
1CSE/B
L7/L12 50 S Ribosomal protein (C-terminal domain)
1CTF
Erythrocruorin (hemoglobin)
1ECD
Human immunoglobulin KOL region (heavy chain)
1FB4/B
Peptococcus aerogenes ferredoxin
1FDX
Calf gamma-II crystallin
1GCR
Bacillus Stearothermophilus holo-glyceraldehyde-3-phosphate dehydrogenase
1GD1
2
Protein
Porcine insulin A chain
Table 1 (continued)
Protein
Bovine glutathione peroxidase A chain
PDB identi er
1GP1/A
Bovine glutathione peroxidase B chain
1GP1/B
Chromatium vinosum high potential iron protein
1HIP
orm hemerythrin
1HMQ
1HOE
Human lysozyme
1LZ1
Poplar plastocyanin
1PCY
Porcine pepsinogen A chain
1PSG/A
Porcine pepsinogen C chain
1PSG/C
Scorpion neurotoxin
1SN3
Bovine Pancreatic beta-Trypsin
1TPO
Human ubiquitin
1UBQ
Actinidin
2ACT
alpha-lytic protease
2ALP
3
Streptomyces tendae alpha-amylase inhibitor HOE-467 A
Table 1 (continued)
Protein
Penicillopepsin rst domain
PDB identi er
2APP
A. denitri cans azurin
2AZA
Human erythrocyte carbonic anhydrase
2CAB
2CCY
D. vulgaris cytochrome C3
2CDV
Barley seed serine proteinase inhibitor 2
2CI2
Cytochrome P450CAM
2CPP
Carp parvalbumin E-F hand
2CPV
Porcine citrate synthase
2CTS
Yeast cytochrome C peroxidase
2CYP
Human deoxyhemoglobin alpha chain
2HHB/A
Human deoxyhemoglobin beta chain
2HHB/B
Lamprey hemoglobin
2LHB
Bacteriophage T4 lysozyme
2LZM
Myohemerythrin
2MHR
0
4
Rhodospirillum molischianum cytochrome C
Table 1 (continued)
PDB identi er
2OVO
Cupredoxin from Alcaligenes Faecalis
2PAZ
Proteinase K
2PRK
Immunoglobulin lambda variable domain
2RHE
Streptomyces griseus protease
2SGA
Staphyloccal nuclease
2SNS
Copper, Zinc superoxide dismutase
2SOD
Trp repressor
2 RP
P. aeruginosa cytochrome C-551
351C
Rhizopus chinensis aspartic proteinase with reduced pepetide inhibitor
3APR
Rhodospirillum rubrum cytochrome C2
3C2C
Lactobacillus casei dihydrofolate reductase
3DFR
Porcine pancreatic elastase
3EST
5
Protein
Silver pheasant ovomucoid
Table 1 (continued)
Protein
Clostridial Flavodoxin
PDB identi er
3FXN
Human glutathione reductase
3GRS
Rat mast cell protease
3RP2
B. thermoproteolyticus thermolysin
3TLN
heat germ agglutinin isolectin 2
3 GA
4FD1
alpha-chymotrypsin A chain
5CHA/A
alpha-chymotrypsin B chain
5CHA/B
alpha-chymotrypsin C chain
5CHA/C
Bovine pancreatic carboxypeptidase A
5CPA
Bovine pancreatic trypsin inhibitor
5PTI
Clostridium pasteurianum rubredoxin
5RXN
Troponin C from turkey skeletal muscle
5TNC
Bovine pancreatic ribonuclease A
7RSA
Papain
9PAP
6
Ferredoxin
Table 2.
Distributions of conformational states in the ( ;
Nb
conf.c
(deg)
(deg)
; 1 ) space for individual residues.a
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
ALA
575
337
16
2
3
3
-67.36
-32.86
200.73
-136.30
245.90
-101.83
141.67
1341.46
-124.89
530.02
53.69
41.43
50.82
-93.52
369.15
45.03
-135.99
734.59
-1202.60
1968.78
7
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
CYS
0
78
16
t
26
0
-76.96
-28.33
-64.27
473.02
194.63
-18.01
376.34
-18.78
109.67
-77.13
-20.98
61.30
590.69
-355.62
-67.19
451.64
17.86
193.00
-65.64
-43.45
-176.33
62.21
1.98
20.91
48.84
6.69
-107.98
49.04
-65.48
635.30
-108.42
80.96
511.39
-67.00
19
-132.80
159.67
63.71
962.39
-56.75
102.05
136.81
7.91
45
t
-105.53
125.41
-176.94
1278.05
-123.35
-44.80
315.63
77.81
172.60
99.33
185.38
4
3 0
55.50
38.62
-51.20
99.77
-201.74
28.61
435.19
0
3
***e
***
***
***
***
***
***
***
***
1
3t
54.53
42.00
164.94
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
0
-110.46 126.05
0
3
0
3
***
***
***
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
8
69
93.14
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
ASP
0
227
71
t
37
0
-71.48
-29.36
-71.23
208.54
-175.45
-27.53
316.09
49.09
182.48
-94.23
-4.03
62.25
640.11
-283.38
-28.85
499.25
66.50
159.97
-67.26
-38.22
-168.48
454.39
-109.26
-57.95
348.05
-75.38
643.77
-84.74
140.49
-70.88
451.85
191.29
20.03
815.60
92.80
233.45
44
-109.41
164.26
63.70
1028.19
138.21
46.17
1570.51
87.55
223.73
147
t
-102.78
112.97
-173.44
895.89
-146.47
-58.50
861.96
88.39
165.95
18
3 0
65.01
36.18
-73.98
253.58
-212.12
-100.84
373.87
79.62
234.10
1
3
38.18
33.29
12.07
***
***
***
***
***
***
6
3t
58.44
36.65
-155.96
45.41
-66.94
17.74
219.87
132.74
34.80
-94.50
-77.76
***
***
***
***
***
***
0
533.95
1
3
0
3
***
***
***
***
***
***
***
***
***
1
3 t
72.76
171.86
-147.87
***
***
***
***
***
***
9
68
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
GLU
0
204
42
t
108
0
-72.19
-31.04
-66.75
323.30
-190.96
-31.49
341.79
49.23
330.25
-70.15
-24.25
57.61
226.95
-108.45
5.63
216.00
96.51
505.57
-63.23
-40.50
-172.41
165.53
-63.46
27.27
119.01
6.18
391.01
-101.60
137.73
-65.40
807.73
-172.99
-108.40
587.76
27.44
240.15
27
-122.39
148.49
51.16
1304.84
-466.66
-19.98
814.37
16.21
568.69
71
t
-97.47
128.25
-172.48
1032.97
0.78
62.21
334.94
67.25
453.14
7
3 0
61.10
33.67
-63.64
31.71
-41.33
-35.71
223.45
38.62
51.83
0
3
***
***
***
***
***
***
***
***
***
2
3t
143.36
89.32
-171.24
2.12
-3.21
-31.41
4.87
47.58
465.13
***
***
***
***
***
***
***
***
***
0
3
0
1
3
49.58
-173.57
62.78
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
10
76
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
PHE
0
86
7
t
97
0
-78.63
-24.10
-68.63
468.50
-357.58
-84.72
436.55
70.19
170.77
-100.41
-18.60
63.76
662.31
17.34
-64.85
58.27
-56.61
87.58
-62.70
-45.16
-177.85
143.06
-20.03
-5.92
86.01
0.11
112.40
-106.77
132.86
-66.60
533.16
14.54
-71.19
755.61
-15.44
121.99
41
-145.32
160.22
60.98
312.49
-46.81
-45.59
108.34
-12.54
90.78
44
t
-102.88
126.61
-173.83
1424.87
-44.25
62.29
586.75
-29.03
133.96
7
3 0
64.97
33.98
-60.87
102.63
-52.69
24.71
92.54
11.95
62.13
0
3
***
***
***
***
***
***
***
***
***
0
3t
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
0
3
0
0
3
***
***
***
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
11
121
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
GLY
189
253
359
196
3
3
-73.60
-29.30
601.80
-284.54
601.92
-121.11
173.08
1901.94
-382.08
914.62
83.96
8.22
272.05
-230.90
493.41
94.12
-170.39
909.72
-411.79
858.31
12
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
HIS
0
62
15
t
41
0
-87.47
-23.60
-69.57
554.14
-251.34
-81.82
682.91
-45.23
188.70
-73.34
-16.02
69.95
125.08
-105.45
45.87
190.96
55.32
163.62
-68.65
-44.17
-173.10
329.46
-50.76
-23.13
150.98
30.38
190.79
-111.33
132.63
-63.15
577.98
-8.14
-82.69
1297.17
-10.74
182.53
12
-148.93
163.35
55.53
560.51
-4.90
1.02
74.66
23.64
180.36
42
t
-101.00
127.00
-174.54
1370.77
-3.62
-45.83
614.01
27.39
150.79
9
3 0
57.75
38.59
-52.51
81.92
-99.39
-1.70
231.84
-6.91
55.49
0
3
***
***
***
***
***
***
***
***
***
0
3t
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
0
3
0
0
3
***
***
***
***
***
***
***
***
***
1
3 t
52.98
119.84
-154.76
***
***
***
***
***
***
13
61
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
ILE
0
170
36
t
22
0
-64.81
-44.72
-66.27
130.52
-25.78
10.02
127.79
-26.89
108.04
-97.74
-6.37
70.35
262.04
-101.16
41.83
230.26
-64.60
-30.90
-162.81
73.16
-28.98
20.32
102.25
64.63
182.78
-105.75
124.37
-58.86
472.19
-17.15
-18.57
203.29
-21.64
113.33
-136.85 319.06
59
-117.61
154.53
63.07
544.59
-66.87
-34.63
387.81
18.03
226.80
42
t
-125.04
140.17
-177.03
740.76
-67.79
-157.54
104.32
83.02
466.70
1
3 0
60.80
18.37
-45.85
***
***
***
***
***
***
0
3
***
***
***
***
***
***
***
***
***
0
3t
***
***
***
***
***
***
***
***
***
1.81
126.21
-63.22
***
***
***
***
***
***
1
3
0
0
3
***
***
***
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
14
195
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
LYS
0
201
25
t
122
0
-74.78
-27.37
-70.22
364.65
-254.21
-86.78
362.74
84.73
317.49
-73.48
-24.27
75.54
427.13
-110.72
55.73
306.74
-62.80
-42.20
-172.27
175.57
-75.30
43.11
131.94
-27.41
406.49
-100.80
143.97
-64.71
621.98
-63.58
35.14
613.74
34.55
322.24
-173.51 421.14
140
25
-115.16
152.15
66.29
1449.51
-415.44
155.50
498.40
90
t
-101.40
125.74
-171.20
1231.23
-113.01
34.14
292.90
72.49
323.21
522.68
-309.45 595.61
3 0
67.41
39.14
-52.49
322.68
-16.37
215.44
532.86
266.31
0
3
***
***
***
***
***
***
***
***
6
3t
68.52
72.13
-161.40
873.89
-60.69
570.32
499.10
-39.64
***
***
***
***
***
***
***
***
***
***
0
3
0
0
3
***
***
***
***
***
***
***
***
2
3 t
123.07
-118.68
-157.34
1133.83
439.29
801.44
170.20
310.51
***
456.99
566.50
15
10
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
LEU
0
272
2
t
137
0
-73.38
-28.43
-71.44
270.30
-226.65
-61.80
359.86
63.02
225.60
-120.38
1.67
64.03
1203.44
-123.63
-273.75
12.70
28.12
62.27
-64.19
-42.60
-170.54
140.14
-28.00
-30.99
81.33
37.24
315.30
-98.23
138.07
-65.94
481.65
36.61
-5.76
508.16
2.12
248.38
12
-147.98
151.68
57.32
151.07
-196.23
-20.45
1697.74
211.98
188.70
118
t
-95.50
122.73
-176.04
651.32
105.60
107.60
225.76
36.28
206.05
5
3 0
71.13
17.08
-66.81
1151.03
1562.97
-903.39
2173.16
1
3
45.39
84.48
22.36
***
***
***
***
***
***
1
3t
157.21
-43.91
-159.51
***
***
***
***
***
***
22.74
-100.20
-70.28
***
***
***
***
***
***
0
1232.76 790.22
1
3
1
3
37.96
-150.42
74.71
***
***
***
***
***
***
1
3 t
157.17
130.24
-136.16
***
***
***
***
***
***
16
244
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
1 1
(deg)2
(deg)2
MET
0
65
4
t
27
0
-71.39
-34.56
-69.50
221.52
-127.08
0.84
360.34
-0.14
125.97
-72.13
-18.64
68.51
552.62
-184.82
-228.26
74.45
100.68
150.48
-63.39
-40.14
-173.16
330.79
-48.21
-38.03
338.04
-106.11
135.91
-71.47
620.19
-69.42
-26.07
601.33
55.96
326.86
-30.75
118.26
-105.04 381.69
8
-143.04
159.22
64.66
152.55
-36.06
82.12
72.79
30
t
-106.28
119.55
-169.70
1078.67
-125.22
129.97
891.49
-194.22 496.05
-108.28 43.64
3
3 0
52.73
51.51
-51.57
32.60
-163.71
30.42
951.99
0
3
***
***
***
***
***
***
***
***
***
1
3t
67.11
46.64
-147.26
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
0
3
0
0
3
***
***
***
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
17
48
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
ASN
0
162
40
t
36
0
-75.71
-24.24
-70.77
320.41
-324.52
-48.57
489.45
52.16
191.31
-104.86
11.61
64.30
534.11
-248.25
43.04
199.90
-49.55
175.93
-79.33
-27.12
-165.29
734.79
-250.97
-281.87
1012.48
291.63
517.29
-102.07
131.29
-68.72
516.52
35.04
5.91
1064.85
51.68
197.27
37
-118.61
172.99
64.09
895.59
-221.37
35.33
1292.18
21.76
68.74
114
t
-106.26
114.83
-172.12
958.27
191.14
46.16
758.97
84.60
181.27
252.84
51
3 0
59.92
32.56
-69.58
80.40
-94.43
-2.63
304.85
-43.73
0
3
***
***
***
***
***
***
***
***
22
3t
60.12
36.59
-155.39
95.75
-190.42
-27.41
732.45
144.44
55.71
-145.21
-53.23
203.21
-258.87
-105.11
798.66
38.21
78.09
0
***
189.35
4
3
0
3
***
***
***
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
18
64
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
PRO
209
266
0
0
3
3
-63.05
-26.73
128.47
-127.07
220.44
-66.43
145.96
117.82
-33.15
384.16
***
***
***
***
***
***
***
***
***
***
19
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
GLN
0
121
13
t
68
0
-73.77
-28.85
-68.35
314.73
-186.84
-38.36
285.89
69.29
298.22
-69.52
-27.94
64.94
185.02
-138.54
51.13
344.87
-64.61
-39.33
-171.28
263.65
-68.53
18.03
106.54
33.23
338.84
-104.43
142.96
-62.58
598.65
-35.35
-101.04
395.59
22.89
230.87
-163.60 641.80
20
-142.56
152.25
58.37
928.17
-99.19
-122.43
180.63
88.89
413.13
51
t
-95.80
129.54
-174.14
958.28
-85.36
-23.76
388.96
21.86
245.07
9
3 0
54.84
44.68
-60.12
178.93
-138.12
143.06
276.44
0
3
***
***
***
***
***
***
***
***
***
0
3t
***
***
***
***
***
***
***
***
***
86.19
179.95
-70.62
2636.83
-4376.08
-937.52
7262.54
0
-226.36 247.44
2
3
1
3
115.25
-96.32
76.07
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
1555.91 333.34
20
101
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
1 1
(deg)2
(deg)2
ARG
0
113
16
t
69
0
-74.95
-27.58
-67.43
324.47
-253.02
-25.91
321.54
7.87
209.22
-75.40
-20.72
75.12
400.61
-92.87
77.65
78.34
1.93
485.21
-62.96
-42.14
-170.86
209.54
-74.99
-24.45
175.67
117.00
313.16
-107.64
140.03
-65.97
655.58
11.12
23.65
678.62
1.89
256.30
17
-140.96
162.82
64.70
988.79
3.75
208.55
52.31
20.55
260.25
52
t
-102.88
129.33
-171.96
1054.85
-61.80
0.44
354.13
6.04
404.64
5
3 0
59.11
35.24
-63.82
62.96
-55.26
-4.20
167.78
-18.82
0
3
***
***
***
***
***
***
***
***
***
0
3t
***
***
***
***
***
***
***
***
***
142.47
-146.98
-47.45
***
***
***
***
***
***
0
15.82
1
3
0
3
***
***
***
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
21
94
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
SER
0
128
213
t
66
0
-74.22
-26.85
-65.59
365.42
-244.42
-43.03
420.35
-14.19
274.70
-75.15
-18.16
66.86
379.13
-200.88
-1.11
265.32
0.00
189.71
-69.23
-43.87
-176.91
488.46
80.68
123.93
505.63
22.15
521.44
-96.54
138.37
-66.27
743.62
58.87
-23.83
574.49
-12.48
295.71
160
-115.48
157.88
66.14
1178.20
-94.08
31.08
696.92
64.04
253.66
130
t
-109.38
135.68
-179.60
1214.12
-90.52
-5.11
495.97
-14.10
256.54
164.04
508.72
8
3 0
53.35
41.42
-58.27
106.89
-126.96
-174.14
264.55
4
3
75.34
25.72
70.78
2523.36
-1090.23
-308.79
1488.18
3
3t
57.22
41.28
-167.63
46.80
-26.77
117.42
24.92
-20.91
117.62
136.26
-109.75
***
***
***
***
***
***
***
***
1
3
0
0
3
***
***
***
***
***
***
***
4
3 t
75.00
-157.55
-175.40
1230.04
705.75
-988.58
448.84
-393.66 508.18
517.31
-537.93 818.32
22
111
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
THR
0
141
157
t
14
0
-67.61
-41.03
-65.37
243.03
-92.48
61.97
167.28
-79.66
238.31
-90.13
-12.51
63.70
441.78
-191.43
12.33
369.10
-35.08
129.97
-83.60
-30.21
-170.75
1280.06
-384.19
65.99
243.30
71.06
1579.36
-101.20
129.03
-57.59
579.68
-23.95
-8.93
213.78
5.99
147.35
143
-109.03
160.77
65.61
553.75
44.52
-38.81
440.50
34.37
127.57
42
t
-135.29
153.74
-171.84
559.22
-212.36
-35.24
681.50
65.54
260.68
***
***
***
0
3 0
***
***
***
***
***
***
2
3
43.30
47.62
67.30
316.51
-819.96
150.96
1
3t
74.56
-53.60
130.31
***
***
***
***
***
86.62
138.46
-69.26
2136.62
416.73
863.54
81.28
168.43
0
2124.22 -391.087 72.00
***
2
3
1
3
22.63
-127.41
65.86
***
***
***
***
***
***
1
3 t
144.28
-143.60
-142.93
***
***
***
***
***
***
349.01
23
187
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
VAL
0
61
24
t
222
0
-92.75
-16.57
-58.81
547.15
-364.03
74.56
448.26
-71.05
366.59
-70.93
-23.67
81.06
446.70
-197.97
-275.91
209.10
152.67
274.98
-67.00
-43.18
171.24
175.65
-15.77
3.28
66.16
-21.17
119.54
-116.54
157.21
-60.68
612.01
-93.93
22.24
168.65
-69.80
224.59
51
-119.11
136.88
55.54
562.54
-105.73
-7.33
208.06
150.21
753.18
341
t
-107.02
125.70
176.89
452.02
-0.83
-28.83
159.39
-28.29
96.91
0
3 0
***
***
***
***
***
***
***
***
***
1
3
56.89
40.43
23.20
***
***
***
***
***
***
1
3t
60.27
31.78
-138.47
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
0
3
0
0
3
***
***
***
***
***
***
***
***
***
1
3 t
88.62
132.13
-175.86
***
***
***
***
***
***
24
103
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
TRP
0
33
15
t
29
0
-82.18
-14.59
-70.71
578.52
-490.48
46.34
688.04
-20.24
95.69
-69.39
-22.93
63.38
332.74
-319.77
163.19
345.30
-63.82
-44.53
179.99
73.01
-20.61
21.94
47.14
19.18
150.62
-106.33
132.89
-66.29
474.86
17.09
3.58
870.55
22.85
58.19
-134.01 347.18
14
-141.54
162.93
65.01
292.62
-72.82
8.37
144.05
-51.37
64.98
23
t
-95.73
139.87
-177.69
1355.58
-202.13
-84.92
210.24
83.02
87.72
0
3 0
***
***
***
***
***
***
***
***
***
0
3
***
***
***
***
***
***
***
***
***
0
3t
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
0
3
0
0
3
***
***
***
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
25
42
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
TYR
0
92
15
t
65
0
-90.00
-17.11
-66.29
488.87
-226.93
-89.05
540.02
87.47
137.89
-72.38
-17.97
64.24
158.85
-124.76
42.80
180.89
-57.64
155.03
-63.36
-43.78
-179.46
173.62
-23.70
-6.97
92.44
1.55
91.33
-110.73
138.15
-66.00
388.26
95.26
-63.28
652.54
5.03
104.47
43
-140.19
162.83
61.77
570.16
12.10
6.59
239.45
-96.26
114.09
79
t
-91.28
125.49
-179.00
1034.43
33.54
-93.69
302.92
-71.29
102.80
203.69
15
3 0
67.09
35.19
-54.41
368.84
-234.18
30.01
529.13
159.16
0
3
***
***
***
***
***
***
***
***
***
0
3t
***
***
***
***
***
***
***
***
***
19.35
133.76
-47.30
***
***
***
***
***
***
1
3
0
0
3
***
***
***
***
***
***
***
***
***
1
3 t
91.98
-163.85
-143.25
***
***
***
***
***
***
26
123
Table 2 (continued).
a
The quantities i and
b
N is the number of occurrences of the conformational state. For example, the Cys residue is found in the
ij
are de ned in equations 7 and 8, respectively.
0
state 78 times in the data set.
c
The 12 conformational states are de ned in the section \Description of Conformational States".
d
Both the cysteine (-SH) and the cystine (S-S) residues are counted in this Table.
e
*** has been inserted when the quantities in question cannot be calculated because of the absence of data.
27
for
From secondary structure to three-dimensional structure:
An improved dihedral angle probability distribution function
for use with energy searches for the native
structures of polypeptides and proteins
Betty Chengx , Akbar Nayeem3, Harold A. Scheragay
Baker Laboratory of Chemistry, Cornell University, Ithaca, N.Y., 14853-1301.
(Journal of Computational Chemistry)
Table 1.
Proteins and polypeptides used to derive the trivariate probability distributions for the twenty amino acids.
PDB identi er
1INS/A
Porcine insulin B chain
1INS/B
Bovine pancreatic phospholipase
1BP2
Rice ferricytochrome C
1CCR
Crambin
1CRN
Subtilisin Carlsberg complex with Eglin-C
1CSE/A
Eglin-C (see above)
1CSE/B
L7/L12 50 S Ribosomal protein (C-terminal domain)
1CTF
Erythrocruorin (hemoglobin)
1ECD
Human immunoglobulin KOL region (heavy chain)
1FB4/B
Peptococcus aerogenes ferredoxin
1FDX
Calf gamma-II crystallin
1GCR
Bacillus Stearothermophilus holo-glyceraldehyde-3-phosphate dehydrogenase
1GD1
2
Protein
Porcine insulin A chain
Table 1 (continued)
Protein
Bovine glutathione peroxidase A chain
PDB identi er
1GP1/A
Bovine glutathione peroxidase B chain
1GP1/B
Chromatium vinosum high potential iron protein
1HIP
orm hemerythrin
1HMQ
1HOE
Human lysozyme
1LZ1
Poplar plastocyanin
1PCY
Porcine pepsinogen A chain
1PSG/A
Porcine pepsinogen C chain
1PSG/C
Scorpion neurotoxin
1SN3
Bovine Pancreatic beta-Trypsin
1TPO
Human ubiquitin
1UBQ
Actinidin
2ACT
alpha-lytic protease
2ALP
3
Streptomyces tendae alpha-amylase inhibitor HOE-467 A
Table 1 (continued)
Protein
Penicillopepsin rst domain
PDB identi er
2APP
A. denitri cans azurin
2AZA
Human erythrocyte carbonic anhydrase
2CAB
2CCY
D. vulgaris cytochrome C3
2CDV
Barley seed serine proteinase inhibitor 2
2CI2
Cytochrome P450CAM
2CPP
Carp parvalbumin E-F hand
2CPV
Porcine citrate synthase
2CTS
Yeast cytochrome C peroxidase
2CYP
Human deoxyhemoglobin alpha chain
2HHB/A
Human deoxyhemoglobin beta chain
2HHB/B
Lamprey hemoglobin
2LHB
Bacteriophage T4 lysozyme
2LZM
Myohemerythrin
2MHR
0
4
Rhodospirillum molischianum cytochrome C
Table 1 (continued)
PDB identi er
2OVO
Cupredoxin from Alcaligenes Faecalis
2PAZ
Proteinase K
2PRK
Immunoglobulin lambda variable domain
2RHE
Streptomyces griseus protease
2SGA
Staphyloccal nuclease
2SNS
Copper, Zinc superoxide dismutase
2SOD
Trp repressor
2 RP
P. aeruginosa cytochrome C-551
351C
Rhizopus chinensis aspartic proteinase with reduced pepetide inhibitor
3APR
Rhodospirillum rubrum cytochrome C2
3C2C
Lactobacillus casei dihydrofolate reductase
3DFR
Porcine pancreatic elastase
3EST
5
Protein
Silver pheasant ovomucoid
Table 1 (continued)
Protein
Clostridial Flavodoxin
PDB identi er
3FXN
Human glutathione reductase
3GRS
Rat mast cell protease
3RP2
B. thermoproteolyticus thermolysin
3TLN
heat germ agglutinin isolectin 2
3 GA
4FD1
alpha-chymotrypsin A chain
5CHA/A
alpha-chymotrypsin B chain
5CHA/B
alpha-chymotrypsin C chain
5CHA/C
Bovine pancreatic carboxypeptidase A
5CPA
Bovine pancreatic trypsin inhibitor
5PTI
Clostridium pasteurianum rubredoxin
5RXN
Troponin C from turkey skeletal muscle
5TNC
Bovine pancreatic ribonuclease A
7RSA
Papain
9PAP
6
Ferredoxin
Table 2.
Distributions of conformational states in the ( ;
Nb
conf.c
(deg)
(deg)
; 1 ) space for individual residues.a
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
ALA
575
337
16
2
3
3
-67.36
-32.86
200.73
-136.30
245.90
-101.83
141.67
1341.46
-124.89
530.02
53.69
41.43
50.82
-93.52
369.15
45.03
-135.99
734.59
-1202.60
1968.78
7
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
CYS
0
78
16
t
26
0
-76.96
-28.33
-64.27
473.02
194.63
-18.01
376.34
-18.78
109.67
-77.13
-20.98
61.30
590.69
-355.62
-67.19
451.64
17.86
193.00
-65.64
-43.45
-176.33
62.21
1.98
20.91
48.84
6.69
-107.98
49.04
-65.48
635.30
-108.42
80.96
511.39
-67.00
19
-132.80
159.67
63.71
962.39
-56.75
102.05
136.81
7.91
45
t
-105.53
125.41
-176.94
1278.05
-123.35
-44.80
315.63
77.81
172.60
99.33
185.38
4
3 0
55.50
38.62
-51.20
99.77
-201.74
28.61
435.19
0
3
***e
***
***
***
***
***
***
***
***
1
3t
54.53
42.00
164.94
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
0
-110.46 126.05
0
3
0
3
***
***
***
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
8
69
93.14
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
ASP
0
227
71
t
37
0
-71.48
-29.36
-71.23
208.54
-175.45
-27.53
316.09
49.09
182.48
-94.23
-4.03
62.25
640.11
-283.38
-28.85
499.25
66.50
159.97
-67.26
-38.22
-168.48
454.39
-109.26
-57.95
348.05
-75.38
643.77
-84.74
140.49
-70.88
451.85
191.29
20.03
815.60
92.80
233.45
44
-109.41
164.26
63.70
1028.19
138.21
46.17
1570.51
87.55
223.73
147
t
-102.78
112.97
-173.44
895.89
-146.47
-58.50
861.96
88.39
165.95
18
3 0
65.01
36.18
-73.98
253.58
-212.12
-100.84
373.87
79.62
234.10
1
3
38.18
33.29
12.07
***
***
***
***
***
***
6
3t
58.44
36.65
-155.96
45.41
-66.94
17.74
219.87
132.74
34.80
-94.50
-77.76
***
***
***
***
***
***
0
533.95
1
3
0
3
***
***
***
***
***
***
***
***
***
1
3 t
72.76
171.86
-147.87
***
***
***
***
***
***
9
68
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
GLU
0
204
42
t
108
0
-72.19
-31.04
-66.75
323.30
-190.96
-31.49
341.79
49.23
330.25
-70.15
-24.25
57.61
226.95
-108.45
5.63
216.00
96.51
505.57
-63.23
-40.50
-172.41
165.53
-63.46
27.27
119.01
6.18
391.01
-101.60
137.73
-65.40
807.73
-172.99
-108.40
587.76
27.44
240.15
27
-122.39
148.49
51.16
1304.84
-466.66
-19.98
814.37
16.21
568.69
71
t
-97.47
128.25
-172.48
1032.97
0.78
62.21
334.94
67.25
453.14
7
3 0
61.10
33.67
-63.64
31.71
-41.33
-35.71
223.45
38.62
51.83
0
3
***
***
***
***
***
***
***
***
***
2
3t
143.36
89.32
-171.24
2.12
-3.21
-31.41
4.87
47.58
465.13
***
***
***
***
***
***
***
***
***
0
3
0
1
3
49.58
-173.57
62.78
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
10
76
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
PHE
0
86
7
t
97
0
-78.63
-24.10
-68.63
468.50
-357.58
-84.72
436.55
70.19
170.77
-100.41
-18.60
63.76
662.31
17.34
-64.85
58.27
-56.61
87.58
-62.70
-45.16
-177.85
143.06
-20.03
-5.92
86.01
0.11
112.40
-106.77
132.86
-66.60
533.16
14.54
-71.19
755.61
-15.44
121.99
41
-145.32
160.22
60.98
312.49
-46.81
-45.59
108.34
-12.54
90.78
44
t
-102.88
126.61
-173.83
1424.87
-44.25
62.29
586.75
-29.03
133.96
7
3 0
64.97
33.98
-60.87
102.63
-52.69
24.71
92.54
11.95
62.13
0
3
***
***
***
***
***
***
***
***
***
0
3t
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
0
3
0
0
3
***
***
***
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
11
121
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
GLY
189
253
359
196
3
3
-73.60
-29.30
601.80
-284.54
601.92
-121.11
173.08
1901.94
-382.08
914.62
83.96
8.22
272.05
-230.90
493.41
94.12
-170.39
909.72
-411.79
858.31
12
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
HIS
0
62
15
t
41
0
-87.47
-23.60
-69.57
554.14
-251.34
-81.82
682.91
-45.23
188.70
-73.34
-16.02
69.95
125.08
-105.45
45.87
190.96
55.32
163.62
-68.65
-44.17
-173.10
329.46
-50.76
-23.13
150.98
30.38
190.79
-111.33
132.63
-63.15
577.98
-8.14
-82.69
1297.17
-10.74
182.53
12
-148.93
163.35
55.53
560.51
-4.90
1.02
74.66
23.64
180.36
42
t
-101.00
127.00
-174.54
1370.77
-3.62
-45.83
614.01
27.39
150.79
9
3 0
57.75
38.59
-52.51
81.92
-99.39
-1.70
231.84
-6.91
55.49
0
3
***
***
***
***
***
***
***
***
***
0
3t
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
0
3
0
0
3
***
***
***
***
***
***
***
***
***
1
3 t
52.98
119.84
-154.76
***
***
***
***
***
***
13
61
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
ILE
0
170
36
t
22
0
-64.81
-44.72
-66.27
130.52
-25.78
10.02
127.79
-26.89
108.04
-97.74
-6.37
70.35
262.04
-101.16
41.83
230.26
-64.60
-30.90
-162.81
73.16
-28.98
20.32
102.25
64.63
182.78
-105.75
124.37
-58.86
472.19
-17.15
-18.57
203.29
-21.64
113.33
-136.85 319.06
59
-117.61
154.53
63.07
544.59
-66.87
-34.63
387.81
18.03
226.80
42
t
-125.04
140.17
-177.03
740.76
-67.79
-157.54
104.32
83.02
466.70
1
3 0
60.80
18.37
-45.85
***
***
***
***
***
***
0
3
***
***
***
***
***
***
***
***
***
0
3t
***
***
***
***
***
***
***
***
***
1.81
126.21
-63.22
***
***
***
***
***
***
1
3
0
0
3
***
***
***
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
14
195
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
LYS
0
201
25
t
122
0
-74.78
-27.37
-70.22
364.65
-254.21
-86.78
362.74
84.73
317.49
-73.48
-24.27
75.54
427.13
-110.72
55.73
306.74
-62.80
-42.20
-172.27
175.57
-75.30
43.11
131.94
-27.41
406.49
-100.80
143.97
-64.71
621.98
-63.58
35.14
613.74
34.55
322.24
-173.51 421.14
140
25
-115.16
152.15
66.29
1449.51
-415.44
155.50
498.40
90
t
-101.40
125.74
-171.20
1231.23
-113.01
34.14
292.90
72.49
323.21
522.68
-309.45 595.61
3 0
67.41
39.14
-52.49
322.68
-16.37
215.44
532.86
266.31
0
3
***
***
***
***
***
***
***
***
6
3t
68.52
72.13
-161.40
873.89
-60.69
570.32
499.10
-39.64
***
***
***
***
***
***
***
***
***
***
0
3
0
0
3
***
***
***
***
***
***
***
***
2
3 t
123.07
-118.68
-157.34
1133.83
439.29
801.44
170.20
310.51
***
456.99
566.50
15
10
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
LEU
0
272
2
t
137
0
-73.38
-28.43
-71.44
270.30
-226.65
-61.80
359.86
63.02
225.60
-120.38
1.67
64.03
1203.44
-123.63
-273.75
12.70
28.12
62.27
-64.19
-42.60
-170.54
140.14
-28.00
-30.99
81.33
37.24
315.30
-98.23
138.07
-65.94
481.65
36.61
-5.76
508.16
2.12
248.38
12
-147.98
151.68
57.32
151.07
-196.23
-20.45
1697.74
211.98
188.70
118
t
-95.50
122.73
-176.04
651.32
105.60
107.60
225.76
36.28
206.05
5
3 0
71.13
17.08
-66.81
1151.03
1562.97
-903.39
2173.16
1
3
45.39
84.48
22.36
***
***
***
***
***
***
1
3t
157.21
-43.91
-159.51
***
***
***
***
***
***
22.74
-100.20
-70.28
***
***
***
***
***
***
0
1232.76 790.22
1
3
1
3
37.96
-150.42
74.71
***
***
***
***
***
***
1
3 t
157.17
130.24
-136.16
***
***
***
***
***
***
16
244
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
1 1
(deg)2
(deg)2
MET
0
65
4
t
27
0
-71.39
-34.56
-69.50
221.52
-127.08
0.84
360.34
-0.14
125.97
-72.13
-18.64
68.51
552.62
-184.82
-228.26
74.45
100.68
150.48
-63.39
-40.14
-173.16
330.79
-48.21
-38.03
338.04
-106.11
135.91
-71.47
620.19
-69.42
-26.07
601.33
55.96
326.86
-30.75
118.26
-105.04 381.69
8
-143.04
159.22
64.66
152.55
-36.06
82.12
72.79
30
t
-106.28
119.55
-169.70
1078.67
-125.22
129.97
891.49
-194.22 496.05
-108.28 43.64
3
3 0
52.73
51.51
-51.57
32.60
-163.71
30.42
951.99
0
3
***
***
***
***
***
***
***
***
***
1
3t
67.11
46.64
-147.26
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
0
3
0
0
3
***
***
***
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
17
48
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
ASN
0
162
40
t
36
0
-75.71
-24.24
-70.77
320.41
-324.52
-48.57
489.45
52.16
191.31
-104.86
11.61
64.30
534.11
-248.25
43.04
199.90
-49.55
175.93
-79.33
-27.12
-165.29
734.79
-250.97
-281.87
1012.48
291.63
517.29
-102.07
131.29
-68.72
516.52
35.04
5.91
1064.85
51.68
197.27
37
-118.61
172.99
64.09
895.59
-221.37
35.33
1292.18
21.76
68.74
114
t
-106.26
114.83
-172.12
958.27
191.14
46.16
758.97
84.60
181.27
252.84
51
3 0
59.92
32.56
-69.58
80.40
-94.43
-2.63
304.85
-43.73
0
3
***
***
***
***
***
***
***
***
22
3t
60.12
36.59
-155.39
95.75
-190.42
-27.41
732.45
144.44
55.71
-145.21
-53.23
203.21
-258.87
-105.11
798.66
38.21
78.09
0
***
189.35
4
3
0
3
***
***
***
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
18
64
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
PRO
209
266
0
0
3
3
-63.05
-26.73
128.47
-127.07
220.44
-66.43
145.96
117.82
-33.15
384.16
***
***
***
***
***
***
***
***
***
***
19
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
GLN
0
121
13
t
68
0
-73.77
-28.85
-68.35
314.73
-186.84
-38.36
285.89
69.29
298.22
-69.52
-27.94
64.94
185.02
-138.54
51.13
344.87
-64.61
-39.33
-171.28
263.65
-68.53
18.03
106.54
33.23
338.84
-104.43
142.96
-62.58
598.65
-35.35
-101.04
395.59
22.89
230.87
-163.60 641.80
20
-142.56
152.25
58.37
928.17
-99.19
-122.43
180.63
88.89
413.13
51
t
-95.80
129.54
-174.14
958.28
-85.36
-23.76
388.96
21.86
245.07
9
3 0
54.84
44.68
-60.12
178.93
-138.12
143.06
276.44
0
3
***
***
***
***
***
***
***
***
***
0
3t
***
***
***
***
***
***
***
***
***
86.19
179.95
-70.62
2636.83
-4376.08
-937.52
7262.54
0
-226.36 247.44
2
3
1
3
115.25
-96.32
76.07
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
1555.91 333.34
20
101
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
1 1
(deg)2
(deg)2
ARG
0
113
16
t
69
0
-74.95
-27.58
-67.43
324.47
-253.02
-25.91
321.54
7.87
209.22
-75.40
-20.72
75.12
400.61
-92.87
77.65
78.34
1.93
485.21
-62.96
-42.14
-170.86
209.54
-74.99
-24.45
175.67
117.00
313.16
-107.64
140.03
-65.97
655.58
11.12
23.65
678.62
1.89
256.30
17
-140.96
162.82
64.70
988.79
3.75
208.55
52.31
20.55
260.25
52
t
-102.88
129.33
-171.96
1054.85
-61.80
0.44
354.13
6.04
404.64
5
3 0
59.11
35.24
-63.82
62.96
-55.26
-4.20
167.78
-18.82
0
3
***
***
***
***
***
***
***
***
***
0
3t
***
***
***
***
***
***
***
***
***
142.47
-146.98
-47.45
***
***
***
***
***
***
0
15.82
1
3
0
3
***
***
***
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
21
94
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
SER
0
128
213
t
66
0
-74.22
-26.85
-65.59
365.42
-244.42
-43.03
420.35
-14.19
274.70
-75.15
-18.16
66.86
379.13
-200.88
-1.11
265.32
0.00
189.71
-69.23
-43.87
-176.91
488.46
80.68
123.93
505.63
22.15
521.44
-96.54
138.37
-66.27
743.62
58.87
-23.83
574.49
-12.48
295.71
160
-115.48
157.88
66.14
1178.20
-94.08
31.08
696.92
64.04
253.66
130
t
-109.38
135.68
-179.60
1214.12
-90.52
-5.11
495.97
-14.10
256.54
164.04
508.72
8
3 0
53.35
41.42
-58.27
106.89
-126.96
-174.14
264.55
4
3
75.34
25.72
70.78
2523.36
-1090.23
-308.79
1488.18
3
3t
57.22
41.28
-167.63
46.80
-26.77
117.42
24.92
-20.91
117.62
136.26
-109.75
***
***
***
***
***
***
***
***
1
3
0
0
3
***
***
***
***
***
***
***
4
3 t
75.00
-157.55
-175.40
1230.04
705.75
-988.58
448.84
-393.66 508.18
517.31
-537.93 818.32
22
111
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
THR
0
141
157
t
14
0
-67.61
-41.03
-65.37
243.03
-92.48
61.97
167.28
-79.66
238.31
-90.13
-12.51
63.70
441.78
-191.43
12.33
369.10
-35.08
129.97
-83.60
-30.21
-170.75
1280.06
-384.19
65.99
243.30
71.06
1579.36
-101.20
129.03
-57.59
579.68
-23.95
-8.93
213.78
5.99
147.35
143
-109.03
160.77
65.61
553.75
44.52
-38.81
440.50
34.37
127.57
42
t
-135.29
153.74
-171.84
559.22
-212.36
-35.24
681.50
65.54
260.68
***
***
***
0
3 0
***
***
***
***
***
***
2
3
43.30
47.62
67.30
316.51
-819.96
150.96
1
3t
74.56
-53.60
130.31
***
***
***
***
***
86.62
138.46
-69.26
2136.62
416.73
863.54
81.28
168.43
0
2124.22 -391.087 72.00
***
2
3
1
3
22.63
-127.41
65.86
***
***
***
***
***
***
1
3 t
144.28
-143.60
-142.93
***
***
***
***
***
***
349.01
23
187
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
VAL
0
61
24
t
222
0
-92.75
-16.57
-58.81
547.15
-364.03
74.56
448.26
-71.05
366.59
-70.93
-23.67
81.06
446.70
-197.97
-275.91
209.10
152.67
274.98
-67.00
-43.18
171.24
175.65
-15.77
3.28
66.16
-21.17
119.54
-116.54
157.21
-60.68
612.01
-93.93
22.24
168.65
-69.80
224.59
51
-119.11
136.88
55.54
562.54
-105.73
-7.33
208.06
150.21
753.18
341
t
-107.02
125.70
176.89
452.02
-0.83
-28.83
159.39
-28.29
96.91
0
3 0
***
***
***
***
***
***
***
***
***
1
3
56.89
40.43
23.20
***
***
***
***
***
***
1
3t
60.27
31.78
-138.47
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
0
3
0
0
3
***
***
***
***
***
***
***
***
***
1
3 t
88.62
132.13
-175.86
***
***
***
***
***
***
24
103
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
TRP
0
33
15
t
29
0
-82.18
-14.59
-70.71
578.52
-490.48
46.34
688.04
-20.24
95.69
-69.39
-22.93
63.38
332.74
-319.77
163.19
345.30
-63.82
-44.53
179.99
73.01
-20.61
21.94
47.14
19.18
150.62
-106.33
132.89
-66.29
474.86
17.09
3.58
870.55
22.85
58.19
-134.01 347.18
14
-141.54
162.93
65.01
292.62
-72.82
8.37
144.05
-51.37
64.98
23
t
-95.73
139.87
-177.69
1355.58
-202.13
-84.92
210.24
83.02
87.72
0
3 0
***
***
***
***
***
***
***
***
***
0
3
***
***
***
***
***
***
***
***
***
0
3t
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
***
0
3
0
0
3
***
***
***
***
***
***
***
***
***
0
3 t
***
***
***
***
***
***
***
***
***
25
42
Table 2 (continued).
Nb
conf.c
(deg)
(deg)
1
(deg)
(deg)2
(deg)2
1
(deg)2
1
(deg)2
(deg)2
1 1
(deg)2
TYR
0
92
15
t
65
0
-90.00
-17.11
-66.29
488.87
-226.93
-89.05
540.02
87.47
137.89
-72.38
-17.97
64.24
158.85
-124.76
42.80
180.89
-57.64
155.03
-63.36
-43.78
-179.46
173.62
-23.70
-6.97
92.44
1.55
91.33
-110.73
138.15
-66.00
388.26
95.26
-63.28
652.54
5.03
104.47
43
-140.19
162.83
61.77
570.16
12.10
6.59
239.45
-96.26
114.09
79
t
-91.28
125.49
-179.00
1034.43
33.54
-93.69
302.92
-71.29
102.80
203.69
15
3 0
67.09
35.19
-54.41
368.84
-234.18
30.01
529.13
159.16
0
3
***
***
***
***
***
***
***
***
***
0
3t
***
***
***
***
***
***
***
***
***
19.35
133.76
-47.30
***
***
***
***
***
***
1
3
0
0
3
***
***
***
***
***
***
***
***
***
1
3 t
91.98
-163.85
-143.25
***
***
***
***
***
***
26
123
Table 2 (continued).
a
The quantities i and
b
N is the number of occurrences of the conformational state. For example, the Cys residue is found in the
ij
are de ned in equations 7 and 8, respectively.
0
state 78 times in the data set.
c
The 12 conformational states are de ned in the section \Description of Conformational States".
d
Both the cysteine (-SH) and the cystine (S-S) residues are counted in this Table.
e
*** has been inserted when the quantities in question cannot be calculated because of the absence of data.
27