FMO DATABASE

FMODB ID: 6G3VZ

Calculation Name: 1UN2-A-Xray372

Preferred Name: Thiol:disulfide interchange protein DsbA

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 1UN2

Chain ID: A

ChEMBL ID: CHEMBL3559645

UniProt ID: P0AEG4

Base Structure: X-ray

Registration Date: 2023-09-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2018121.910479
FMO2-HF: Nuclear repulsion	1944587.5689
FMO2-HF: Total energy	-73534.341579
FMO2-MP2: Total energy	-73747.109881

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLN)

Summations of interaction energy for fragment #1(A:1:GLN)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-22.785	-22.091	15.358	-6.777	-9.275	0.052

Interaction energy analysis for fragmet #1(A:1:GLN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.007

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ILE	0	0.002	0.011	3.655	-4.006	-2.219	0.015	-0.893	-0.909	0.003
4	A	4	ARG	1	0.891	0.934	6.021	2.512	2.512	0.000	0.000	0.000	0.000
5	A	5	SER	0	-0.008	-0.006	8.184	0.580	0.580	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.107	0.044	8.958	-0.286	-0.286	0.000	0.000	0.000	0.000
7	A	7	SER	0	0.005	0.000	8.670	0.308	0.308	0.000	0.000	0.000	0.000
8	A	8	ASP	-1	-0.816	-0.900	4.789	-4.905	-4.758	-0.001	-0.005	-0.141	0.000
9	A	9	ILE	0	-0.015	-0.013	4.806	-0.403	-0.344	-0.001	-0.003	-0.055	0.000
10	A	10	ARG	1	0.822	0.908	7.000	1.539	1.539	0.000	0.000	0.000	0.000
11	A	11	ASP	-1	-0.913	-0.961	2.450	-4.811	-4.061	0.331	-0.356	-0.726	-0.003
12	A	12	VAL	0	-0.035	-0.009	2.324	0.571	2.426	3.156	-1.646	-3.365	0.011
13	A	13	PHE	0	0.026	-0.004	3.600	0.925	0.839	0.020	0.319	-0.253	0.001
14	A	14	ILE	0	-0.012	-0.008	6.052	0.174	0.174	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.110	-0.066	1.834	-11.433	-15.566	11.843	-4.130	-3.580	0.040
16	A	16	ALA	0	-0.021	0.006	5.100	-0.590	-0.515	-0.001	0.000	-0.073	0.000
17	A	17	GLY	0	-0.061	-0.028	7.205	-0.886	-0.886	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.055	-0.009	9.475	-0.475	-0.475	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.990	0.988	10.229	-0.490	-0.490	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.054	0.008	11.371	-0.063	-0.063	0.000	0.000	0.000	0.000
21	A	21	GLU	-1	-0.922	-0.947	12.055	-0.054	-0.054	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.924	-0.976	15.042	0.560	0.560	0.000	0.000	0.000	0.000
23	A	23	TYR	0	0.011	0.008	11.239	-0.023	-0.023	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.768	-0.875	13.636	-0.330	-0.330	0.000	0.000	0.000	0.000
25	A	25	ALA	0	-0.013	0.006	15.702	-0.038	-0.038	0.000	0.000	0.000	0.000
26	A	26	ALA	0	0.003	-0.003	16.755	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	27	TRP	0	-0.011	-0.003	13.697	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.068	-0.061	17.277	-0.064	-0.064	0.000	0.000	0.000	0.000
29	A	29	SER	0	-0.035	-0.001	20.585	0.010	0.010	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.004	-0.015	22.709	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.050	0.011	22.681	-0.014	-0.014	0.000	0.000	0.000	0.000
32	A	32	VAL	0	0.033	0.035	18.688	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.972	0.986	21.636	0.084	0.084	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.074	-0.040	23.994	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.053	0.019	20.986	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	36	VAL	0	-0.016	-0.001	20.794	-0.004	-0.004	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.004	0.005	22.413	-0.014	-0.014	0.000	0.000	0.000	0.000
38	A	38	GLN	0	0.025	0.011	25.881	-0.010	-0.010	0.000	0.000	0.000	0.000
39	A	39	GLN	0	-0.008	-0.015	19.002	0.020	0.020	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.944	-0.965	23.927	-0.157	-0.157	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.848	0.909	25.564	0.026	0.026	0.000	0.000	0.000	0.000
42	A	42	ALA	0	-0.005	0.002	26.633	0.004	0.004	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.009	0.007	25.339	0.005	0.005	0.000	0.000	0.000	0.000
44	A	44	ALA	0	-0.017	-0.013	27.443	0.001	0.001	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.857	-0.925	30.439	-0.027	-0.027	0.000	0.000	0.000	0.000
46	A	46	VAL	0	-0.061	-0.018	29.212	0.006	0.006	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.058	-0.021	32.102	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.024	-0.004	24.348	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	49	ARG	1	0.949	0.964	28.566	0.064	0.064	0.000	0.000	0.000	0.000
50	A	50	GLY	0	-0.025	-0.015	24.909	-0.018	-0.018	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.058	0.017	19.839	0.016	0.016	0.000	0.000	0.000	0.000
52	A	52	PRO	0	0.052	-0.015	20.917	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	53	ALA	0	-0.041	-0.013	22.474	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.002	0.015	24.083	0.012	0.012	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.034	0.009	26.945	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.026	0.017	29.440	0.012	0.012	0.000	0.000	0.000	0.000
57	A	57	ASN	0	0.040	0.007	32.090	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	58	GLY	0	-0.019	-0.001	32.543	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.915	0.976	33.910	-0.023	-0.023	0.000	0.000	0.000	0.000
60	A	60	TYR	0	0.041	0.013	34.766	-0.008	-0.008	0.000	0.000	0.000	0.000
61	A	61	GLN	0	0.012	0.026	30.547	0.004	0.004	0.000	0.000	0.000	0.000
62	A	62	LEU	0	-0.009	-0.017	29.298	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	ASN	0	-0.068	-0.048	30.931	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	64	PRO	0	0.029	-0.018	27.939	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	GLN	0	0.025	-0.002	30.732	0.010	0.010	0.000	0.000	0.000	0.000
66	A	66	GLY	0	-0.023	0.005	33.100	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	67	MET	0	-0.090	-0.013	30.855	0.007	0.007	0.000	0.000	0.000	0.000
68	A	68	ASP	-1	-0.857	-0.896	34.631	0.034	0.034	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.007	-0.015	30.954	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	SER	0	-0.078	-0.058	33.135	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	71	ASN	0	-0.027	-0.014	31.915	0.005	0.005	0.000	0.000	0.000	0.000
72	A	72	MET	0	0.051	0.017	24.473	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	73	ASP	-1	-0.887	-0.940	28.659	0.116	0.116	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.018	-0.023	29.881	0.006	0.006	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.006	0.012	26.121	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	76	VAL	0	0.003	-0.003	25.467	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	77	GLN	0	-0.017	-0.006	28.183	0.011	0.011	0.000	0.000	0.000	0.000
78	A	78	GLN	0	0.082	0.041	31.057	-0.006	-0.006	0.000	0.000	0.000	0.000
79	A	79	TYR	0	0.034	0.011	26.623	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	80	ALA	0	-0.004	-0.023	28.080	0.000	0.000	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.902	-0.933	29.613	0.097	0.097	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.055	-0.041	32.676	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	VAL	0	-0.004	-0.006	28.411	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.913	0.968	31.758	-0.102	-0.102	0.000	0.000	0.000	0.000
85	A	85	TYR	0	-0.013	-0.011	33.742	-0.002	-0.002	0.000	0.000	0.000	0.000
86	A	86	LEU	0	-0.023	-0.010	33.526	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	87	SER	0	-0.095	-0.037	32.267	-0.006	-0.006	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.958	-0.970	35.169	0.091	0.091	0.000	0.000	0.000	0.000
89	A	93	TYR	0	-0.049	-0.043	37.139	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	94	GLU	-1	-0.847	-0.928	40.402	0.027	0.027	0.000	0.000	0.000	0.000
91	A	95	ASP	-1	-0.832	-0.904	40.242	0.007	0.007	0.000	0.000	0.000	0.000
92	A	96	GLY	0	-0.023	-0.016	39.609	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	97	LYS	1	0.836	0.933	39.057	-0.028	-0.028	0.000	0.000	0.000	0.000
94	A	98	GLN	0	0.068	0.044	35.135	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	99	TYR	0	-0.030	-0.009	34.101	0.002	0.002	0.000	0.000	0.000	0.000
96	A	100	THR	0	-0.006	0.011	35.190	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	101	THR	0	-0.024	-0.047	36.550	0.005	0.005	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.035	-0.013	33.461	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	103	GLU	-1	-0.930	-0.964	37.854	-0.014	-0.014	0.000	0.000	0.000	0.000
100	A	104	LYS	1	0.885	0.931	39.308	0.030	0.030	0.000	0.000	0.000	0.000
101	A	105	PRO	0	-0.030	-0.014	37.701	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.022	0.031	32.575	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	107	ALA	0	0.007	-0.008	35.462	0.008	0.008	0.000	0.000	0.000	0.000
104	A	108	GLY	0	-0.016	-0.016	34.959	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	109	ALA	0	-0.019	0.006	31.303	0.003	0.003	0.000	0.000	0.000	0.000
106	A	110	PRO	0	-0.013	-0.014	27.121	0.007	0.007	0.000	0.000	0.000	0.000
107	A	111	GLN	0	0.034	0.006	29.959	0.003	0.003	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.052	0.023	26.494	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	113	LEU	0	-0.061	-0.020	24.165	0.017	0.017	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.834	-0.921	19.776	0.070	0.070	0.000	0.000	0.000	0.000
111	A	115	PHE	0	-0.019	-0.013	21.743	0.001	0.001	0.000	0.000	0.000	0.000
112	A	116	PHE	0	0.040	-0.010	13.879	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	117	SER	0	0.062	0.010	16.114	-0.043	-0.043	0.000	0.000	0.000	0.000
114	A	118	PHE	0	0.038	0.015	10.556	0.017	0.017	0.000	0.000	0.000	0.000
115	A	119	PHE	0	0.026	0.008	11.933	-0.118	-0.118	0.000	0.000	0.000	0.000
116	A	120	CYS	0	-0.086	-0.007	14.214	0.074	0.074	0.000	0.000	0.000	0.000
117	A	121	PRO	0	0.054	0.022	16.008	0.031	0.031	0.000	0.000	0.000	0.000
118	A	122	HIS	0	0.048	0.015	17.027	0.027	0.027	0.000	0.000	0.000	0.000
119	A	124	TYR	0	0.050	0.024	11.148	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	125	GLN	0	0.027	0.004	15.069	0.075	0.075	0.000	0.000	0.000	0.000
121	A	126	PHE	0	0.014	-0.009	18.110	0.036	0.036	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.875	-0.935	14.735	0.299	0.299	0.000	0.000	0.000	0.000
123	A	128	GLU	-1	-0.869	-0.937	12.496	0.506	0.506	0.000	0.000	0.000	0.000
124	A	129	VAL	0	-0.084	-0.036	15.853	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	130	LEU	0	-0.051	-0.039	18.707	0.008	0.008	0.000	0.000	0.000	0.000
126	A	131	HIS	0	0.022	0.035	17.252	0.000	0.000	0.000	0.000	0.000	0.000
127	A	132	ILE	0	-0.026	-0.006	20.797	0.004	0.004	0.000	0.000	0.000	0.000
128	A	133	SER	0	0.049	0.008	19.419	0.001	0.001	0.000	0.000	0.000	0.000
129	A	134	ASP	-1	-0.899	-0.951	19.180	0.375	0.375	0.000	0.000	0.000	0.000
130	A	135	ASN	0	-0.073	-0.053	22.041	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	136	VAL	0	0.039	0.014	24.728	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	137	LYS	1	0.916	0.964	19.529	-0.319	-0.319	0.000	0.000	0.000	0.000
133	A	138	LYS	1	0.930	0.972	22.831	-0.268	-0.268	0.000	0.000	0.000	0.000
134	A	139	LYS	1	0.843	0.929	27.495	-0.133	-0.133	0.000	0.000	0.000	0.000
135	A	140	LEU	0	-0.011	0.006	27.295	-0.015	-0.015	0.000	0.000	0.000	0.000
136	A	141	PRO	0	-0.010	0.002	30.706	0.009	0.009	0.000	0.000	0.000	0.000
137	A	142	GLU	-1	-0.868	-0.936	32.545	0.183	0.183	0.000	0.000	0.000	0.000
138	A	143	GLY	0	-0.029	-0.015	32.472	-0.012	-0.012	0.000	0.000	0.000	0.000
139	A	144	VAL	0	-0.045	-0.012	30.219	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	145	LYS	1	0.959	0.992	24.994	-0.158	-0.158	0.000	0.000	0.000	0.000
141	A	146	MET	0	-0.016	-0.004	22.293	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	147	THR	0	-0.072	-0.036	22.930	0.029	0.029	0.000	0.000	0.000	0.000
143	A	148	LYS	1	0.879	0.934	16.302	-0.189	-0.189	0.000	0.000	0.000	0.000
144	A	149	TYR	0	-0.019	0.002	20.059	0.007	0.007	0.000	0.000	0.000	0.000
145	A	150	HIS	0	0.026	0.015	14.776	-0.045	-0.045	0.000	0.000	0.000	0.000
146	A	151	VAL	0	-0.030	-0.014	18.343	0.004	0.004	0.000	0.000	0.000	0.000
147	A	152	ASN	0	-0.021	-0.008	18.698	-0.040	-0.040	0.000	0.000	0.000	0.000
148	A	153	PHE	0	0.000	-0.001	20.365	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	154	MET	0	-0.018	-0.024	17.740	0.012	0.012	0.000	0.000	0.000	0.000
150	A	155	GLY	0	0.051	0.021	16.241	-0.028	-0.028	0.000	0.000	0.000	0.000
151	A	156	GLY	0	-0.025	-0.008	16.702	-0.072	-0.072	0.000	0.000	0.000	0.000
152	A	157	ASP	-1	-0.905	-0.961	17.332	-0.527	-0.527	0.000	0.000	0.000	0.000
153	A	158	LEU	0	0.012	0.019	10.314	0.032	0.032	0.000	0.000	0.000	0.000
154	A	159	GLY	0	0.026	0.013	13.938	-0.016	-0.016	0.000	0.000	0.000	0.000
155	A	160	LYS	1	0.925	0.959	16.007	0.457	0.457	0.000	0.000	0.000	0.000
156	A	161	ASP	-1	-0.826	-0.910	13.563	-0.694	-0.694	0.000	0.000	0.000	0.000
157	A	162	LEU	0	-0.009	-0.002	9.538	0.087	0.087	0.000	0.000	0.000	0.000
158	A	163	THR	0	-0.020	-0.002	13.270	0.149	0.149	0.000	0.000	0.000	0.000
159	A	164	GLN	0	-0.038	-0.003	16.523	0.038	0.038	0.000	0.000	0.000	0.000
160	A	165	ALA	0	0.012	-0.005	11.644	0.079	0.079	0.000	0.000	0.000	0.000
161	A	166	TRP	0	-0.007	-0.028	13.062	0.153	0.153	0.000	0.000	0.000	0.000
162	A	167	ALA	0	-0.001	-0.001	14.966	0.076	0.076	0.000	0.000	0.000	0.000
163	A	168	VAL	0	0.015	0.010	13.968	0.040	0.040	0.000	0.000	0.000	0.000
164	A	169	ALA	0	-0.012	-0.004	13.127	0.083	0.083	0.000	0.000	0.000	0.000
165	A	170	MET	0	-0.035	-0.001	14.756	0.033	0.033	0.000	0.000	0.000	0.000
166	A	171	ALA	0	-0.089	-0.034	18.426	0.004	0.004	0.000	0.000	0.000	0.000
167	A	172	LEU	0	-0.070	-0.045	14.270	-0.006	-0.006	0.000	0.000	0.000	0.000
168	A	173	GLY	0	0.013	0.033	17.828	0.039	0.039	0.000	0.000	0.000	0.000
169	A	174	VAL	0	-0.082	-0.053	12.632	0.084	0.084	0.000	0.000	0.000	0.000
170	A	175	GLU	-1	-0.822	-0.931	12.831	0.601	0.601	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.906	-0.953	13.321	0.645	0.645	0.000	0.000	0.000	0.000
172	A	177	LYS	1	0.884	0.954	10.449	-1.088	-1.088	0.000	0.000	0.000	0.000
173	A	178	VAL	0	0.013	-0.008	8.228	0.533	0.533	0.000	0.000	0.000	0.000
174	A	179	THR	0	0.016	-0.004	8.808	-0.259	-0.259	0.000	0.000	0.000	0.000
175	A	180	VAL	0	0.068	0.038	8.332	-0.216	-0.216	0.000	0.000	0.000	0.000
176	A	181	PRO	0	0.001	0.014	4.949	-0.385	-0.385	0.000	0.000	0.000	0.000
177	A	182	LEU	0	-0.016	-0.002	4.709	-1.594	-1.516	-0.001	-0.004	-0.072	0.000
178	A	183	PHE	0	0.019	0.003	6.886	-0.603	-0.603	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.979	-0.980	5.917	0.102	0.102	0.000	0.000	0.000	0.000
180	A	185	GLY	0	0.012	0.002	4.116	-0.431	-0.421	-0.001	-0.041	0.031	0.000
181	A	186	VAL	0	0.003	0.004	4.734	-0.054	-0.034	-0.001	-0.009	-0.010	0.000
182	A	187	GLN	0	-0.035	-0.034	8.314	0.259	0.259	0.000	0.000	0.000	0.000
183	A	188	LYS	1	0.934	0.967	4.411	0.531	0.663	-0.001	-0.009	-0.122	0.000
184	A	189	THR	0	-0.063	-0.022	8.479	0.245	0.245	0.000	0.000	0.000	0.000
185	A	189	LEU	0	-0.070	-0.008	9.648	0.171	0.171	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1:GLN)