FMO DATABASE

FMODB ID: G4NN1

Calculation Name: 2ZW3-D-Xray549

Preferred Name: Gap junction beta-2 protein

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2ZW3

Chain ID: D

ChEMBL ID: CHEMBL4295738

UniProt ID: P29033

Base Structure: X-ray

Registration Date: 2025-10-12

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2432467.176202
FMO2-HF: Nuclear repulsion	2343352.663925
FMO2-HF: Total energy	-89114.512278
FMO2-MP2: Total energy	-89369.809667

3D Structure Molmil

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(D:2:ASP)

Summations of interaction energy for fragment #1(D:2:ASP)

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.
1.871	5.435	2.329	-2.26	-3.633	0.011

Interaction energy analysis for fragmet #1(D:2:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.056 / q_NPA : -0.037

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	D	4	GLY	0	0.060	0.043	3.833	0.837	2.497	-0.022	-0.748	-0.890	0.001
4	D	5	THR	0	-0.002	-0.002	3.561	2.143	2.468	0.012	-0.084	-0.253	0.000
5	D	6	LEU	0	0.051	0.018	2.359	-1.028	0.551	2.339	-1.428	-2.490	0.010
6	D	7	GLN	0	0.041	0.013	4.878	-1.330	-1.330	0.000	0.000	0.000	0.000
7	D	8	THR	0	0.015	0.000	8.089	0.576	0.576	0.000	0.000	0.000	0.000
8	D	9	ILE	0	-0.036	-0.006	6.743	0.368	0.368	0.000	0.000	0.000	0.000
9	D	10	LEU	0	-0.020	-0.001	10.028	0.218	0.218	0.000	0.000	0.000	0.000
10	D	11	GLY	0	0.027	0.013	11.462	-0.004	-0.004	0.000	0.000	0.000	0.000
11	D	12	GLY	0	-0.048	-0.022	13.091	-0.043	-0.043	0.000	0.000	0.000	0.000
12	D	13	VAL	0	-0.040	-0.020	15.003	0.105	0.105	0.000	0.000	0.000	0.000
13	D	14	ASN	0	-0.007	-0.012	17.290	-0.068	-0.068	0.000	0.000	0.000	0.000
14	D	15	LYS	1	0.955	0.959	19.518	0.246	0.246	0.000	0.000	0.000	0.000
15	D	16	HIS	0	0.013	0.015	19.629	0.073	0.073	0.000	0.000	0.000	0.000
16	D	17	SER	0	0.025	0.020	24.091	0.006	0.006	0.000	0.000	0.000	0.000
17	D	18	THR	0	-0.016	-0.021	25.905	-0.025	-0.025	0.000	0.000	0.000	0.000
18	D	19	SER	0	0.024	-0.012	27.370	0.013	0.013	0.000	0.000	0.000	0.000
19	D	20	ILE	0	0.009	0.011	26.728	-0.014	-0.014	0.000	0.000	0.000	0.000
20	D	21	GLY	0	0.050	0.021	25.463	-0.060	-0.060	0.000	0.000	0.000	0.000
21	D	22	LYS	1	0.739	0.860	22.230	0.290	0.290	0.000	0.000	0.000	0.000
22	D	23	ILE	0	0.006	0.001	19.650	-0.048	-0.048	0.000	0.000	0.000	0.000
23	D	24	TRP	0	0.041	0.022	19.794	-0.141	-0.141	0.000	0.000	0.000	0.000
24	D	25	LEU	0	0.039	0.034	19.630	-0.116	-0.116	0.000	0.000	0.000	0.000
25	D	26	THR	0	0.019	0.000	14.561	-0.107	-0.107	0.000	0.000	0.000	0.000
26	D	27	VAL	0	0.002	0.004	15.694	-0.277	-0.277	0.000	0.000	0.000	0.000
27	D	28	LEU	0	0.016	0.010	17.056	-0.185	-0.185	0.000	0.000	0.000	0.000
28	D	29	PHE	0	-0.017	-0.011	11.580	-0.150	-0.150	0.000	0.000	0.000	0.000
29	D	30	ILE	0	-0.007	-0.005	11.556	-0.336	-0.336	0.000	0.000	0.000	0.000
30	D	31	PHE	0	0.018	0.005	13.601	-0.294	-0.294	0.000	0.000	0.000	0.000
31	D	32	ARG	1	0.785	0.873	16.239	1.209	1.209	0.000	0.000	0.000	0.000
32	D	33	ILE	0	0.000	0.000	9.618	-0.052	-0.052	0.000	0.000	0.000	0.000
33	D	34	MET	0	-0.019	-0.011	9.724	-0.397	-0.397	0.000	0.000	0.000	0.000
34	D	35	ILE	0	0.022	0.009	13.412	0.034	0.034	0.000	0.000	0.000	0.000
35	D	36	LEU	0	0.006	0.010	12.931	0.107	0.107	0.000	0.000	0.000	0.000
36	D	37	VAL	0	-0.070	-0.044	8.961	0.009	0.009	0.000	0.000	0.000	0.000
37	D	38	VAL	0	0.009	0.021	12.355	-0.010	-0.010	0.000	0.000	0.000	0.000
38	D	39	ALA	0	0.029	0.007	15.496	0.134	0.134	0.000	0.000	0.000	0.000
39	D	40	ALA	0	-0.072	-0.037	14.085	0.158	0.158	0.000	0.000	0.000	0.000
40	D	41	LYS	1	0.923	0.943	10.616	3.416	3.416	0.000	0.000	0.000	0.000
41	D	42	GLU	-1	-0.891	-0.915	15.983	-1.403	-1.403	0.000	0.000	0.000	0.000
42	D	43	VAL	0	-0.007	-0.009	19.137	0.144	0.144	0.000	0.000	0.000	0.000
43	D	44	TRP	0	-0.019	-0.033	19.280	0.155	0.155	0.000	0.000	0.000	0.000
44	D	45	GLY	0	0.033	0.032	20.782	0.057	0.057	0.000	0.000	0.000	0.000
45	D	46	ASP	-1	-0.785	-0.880	21.522	-0.806	-0.806	0.000	0.000	0.000	0.000
46	D	47	GLU	-1	-0.866	-0.881	21.899	-0.909	-0.909	0.000	0.000	0.000	0.000
47	D	48	GLN	0	0.075	0.032	25.430	0.065	0.065	0.000	0.000	0.000	0.000
48	D	49	ALA	0	-0.005	0.002	26.725	0.056	0.056	0.000	0.000	0.000	0.000
49	D	50	ASP	-1	-0.886	-0.954	28.459	-0.547	-0.547	0.000	0.000	0.000	0.000
50	D	51	PHE	0	-0.042	-0.002	30.161	0.014	0.014	0.000	0.000	0.000	0.000
51	D	52	VAL	0	0.021	0.017	31.770	0.030	0.030	0.000	0.000	0.000	0.000
52	D	53	CYS	0	-0.023	-0.008	35.421	0.008	0.008	0.000	0.000	0.000	0.000
53	D	54	ASN	0	-0.032	-0.015	38.263	0.013	0.013	0.000	0.000	0.000	0.000
54	D	55	THR	0	0.024	-0.017	40.938	0.019	0.019	0.000	0.000	0.000	0.000
55	D	56	LEU	0	0.024	0.020	41.738	-0.009	-0.009	0.000	0.000	0.000	0.000
56	D	57	GLN	0	-0.032	-0.004	42.826	0.006	0.006	0.000	0.000	0.000	0.000
57	D	58	PRO	0	0.032	0.004	40.168	-0.013	-0.013	0.000	0.000	0.000	0.000
58	D	59	GLY	0	0.011	0.011	38.300	-0.014	-0.014	0.000	0.000	0.000	0.000
59	D	60	CYS	0	-0.078	-0.015	37.317	-0.023	-0.023	0.000	0.000	0.000	0.000
60	D	61	LYS	1	0.912	0.934	31.089	0.435	0.435	0.000	0.000	0.000	0.000
61	D	62	ASN	0	0.012	-0.004	32.411	-0.044	-0.044	0.000	0.000	0.000	0.000
62	D	63	VAL	0	0.004	0.002	32.505	-0.018	-0.018	0.000	0.000	0.000	0.000
63	D	64	CYS	0	-0.035	-0.011	34.631	0.003	0.003	0.000	0.000	0.000	0.000
64	D	65	TYR	0	0.008	0.025	24.998	-0.021	-0.021	0.000	0.000	0.000	0.000
65	D	66	ASP	-1	-0.943	-0.974	29.763	-0.372	-0.372	0.000	0.000	0.000	0.000
66	D	67	HIS	0	-0.010	-0.020	30.842	-0.010	-0.010	0.000	0.000	0.000	0.000
67	D	68	TYR	0	-0.010	-0.012	32.094	0.014	0.014	0.000	0.000	0.000	0.000
68	D	69	PHE	0	-0.104	-0.040	26.298	-0.054	-0.054	0.000	0.000	0.000	0.000
69	D	70	PRO	0	0.054	0.041	26.832	-0.033	-0.033	0.000	0.000	0.000	0.000
70	D	71	ILE	0	-0.009	-0.010	22.166	-0.010	-0.010	0.000	0.000	0.000	0.000
71	D	72	SER	0	-0.023	-0.001	21.995	-0.060	-0.060	0.000	0.000	0.000	0.000
72	D	73	HIS	0	0.069	0.030	21.644	-0.134	-0.134	0.000	0.000	0.000	0.000
73	D	74	ILE	0	-0.019	0.002	16.465	-0.064	-0.064	0.000	0.000	0.000	0.000
74	D	75	ARG	1	0.840	0.888	17.098	0.892	0.892	0.000	0.000	0.000	0.000
75	D	76	LEU	0	0.047	0.040	18.127	-0.030	-0.030	0.000	0.000	0.000	0.000
76	D	77	TRP	0	0.042	0.010	17.707	-0.055	-0.055	0.000	0.000	0.000	0.000
77	D	78	ALA	0	-0.017	-0.010	13.777	-0.133	-0.133	0.000	0.000	0.000	0.000
78	D	79	LEU	0	0.021	0.009	14.560	-0.068	-0.068	0.000	0.000	0.000	0.000
79	D	80	GLN	0	-0.010	-0.012	16.868	0.119	0.119	0.000	0.000	0.000	0.000
80	D	81	LEU	0	-0.006	-0.006	13.287	0.058	0.058	0.000	0.000	0.000	0.000
81	D	82	ILE	0	-0.007	0.000	11.529	-0.008	-0.008	0.000	0.000	0.000	0.000
82	D	83	PHE	0	0.002	0.001	13.818	0.254	0.254	0.000	0.000	0.000	0.000
83	D	84	VAL	0	-0.008	-0.007	17.234	0.151	0.151	0.000	0.000	0.000	0.000
84	D	85	SER	0	-0.027	-0.012	11.282	0.119	0.119	0.000	0.000	0.000	0.000
85	D	86	THR	0	-0.031	-0.011	14.507	0.280	0.280	0.000	0.000	0.000	0.000
86	D	87	PRO	0	0.008	0.004	15.893	0.193	0.193	0.000	0.000	0.000	0.000
87	D	88	ALA	0	-0.021	0.009	15.119	0.106	0.106	0.000	0.000	0.000	0.000
88	D	89	LEU	0	0.019	-0.004	9.856	0.127	0.127	0.000	0.000	0.000	0.000
89	D	90	LEU	0	0.009	0.027	13.787	0.286	0.286	0.000	0.000	0.000	0.000
90	D	91	VAL	0	0.020	-0.006	16.638	0.120	0.120	0.000	0.000	0.000	0.000
91	D	92	ALA	0	0.009	0.006	13.739	0.075	0.075	0.000	0.000	0.000	0.000
92	D	93	MET	0	0.019	0.007	12.050	0.150	0.150	0.000	0.000	0.000	0.000
93	D	94	HIS	0	0.002	0.020	15.344	0.091	0.091	0.000	0.000	0.000	0.000
94	D	95	VAL	0	0.000	-0.009	17.694	0.014	0.014	0.000	0.000	0.000	0.000
95	D	96	ALA	0	-0.008	-0.001	15.227	0.012	0.012	0.000	0.000	0.000	0.000
96	D	97	TYR	0	0.018	0.012	17.130	0.044	0.044	0.000	0.000	0.000	0.000
97	D	98	ARG	1	0.930	0.945	18.778	-0.523	-0.523	0.000	0.000	0.000	0.000
98	D	99	ARG	1	0.952	0.983	20.781	-0.441	-0.441	0.000	0.000	0.000	0.000
99	D	100	HIS	0	-0.054	-0.025	19.190	-0.021	-0.021	0.000	0.000	0.000	0.000
100	D	101	GLU	-1	-0.881	-0.952	21.308	0.759	0.759	0.000	0.000	0.000	0.000
101	D	102	LYS	0	0.026	0.017	23.728	-0.045	-0.045	0.000	0.000	0.000	0.000
102	D	103	LYS	1	0.960	0.985	21.693	-0.718	-0.718	0.000	0.000	0.000	0.000
103	D	104	ARG	1	0.903	0.939	23.376	-0.809	-0.809	0.000	0.000	0.000	0.000
104	D	105	LYS	1	0.897	0.967	26.480	-0.648	-0.648	0.000	0.000	0.000	0.000
105	D	106	PHE	0	0.073	0.044	29.137	-0.014	-0.014	0.000	0.000	0.000	0.000
106	D	107	ILE	0	-0.021	-0.012	29.546	-0.014	-0.014	0.000	0.000	0.000	0.000
107	D	108	LYS	1	0.817	0.890	27.194	-0.505	-0.505	0.000	0.000	0.000	0.000
108	D	109	GLY	0	0.041	0.033	32.271	0.008	0.008	0.000	0.000	0.000	0.000
109	D	110	GLU	-1	-0.835	-0.903	28.905	0.587	0.587	0.000	0.000	0.000	0.000
110	D	111	ILE	0	-0.034	-0.032	31.453	-0.015	-0.015	0.000	0.000	0.000	0.000
111	D	112	LYS	1	0.784	0.913	33.782	-0.340	-0.340	0.000	0.000	0.000	0.000
112	D	113	SER	0	0.010	-0.001	36.428	-0.021	-0.021	0.000	0.000	0.000	0.000
113	D	114	GLU	-1	-0.757	-0.879	39.201	0.225	0.225	0.000	0.000	0.000	0.000
114	D	115	PHE	0	0.012	0.002	38.350	0.015	0.015	0.000	0.000	0.000	0.000
115	D	116	LYS	1	0.780	0.880	36.182	-0.260	-0.260	0.000	0.000	0.000	0.000
116	D	117	ASP	-1	-0.803	-0.884	36.482	0.275	0.275	0.000	0.000	0.000	0.000
117	D	118	ILE	0	0.014	0.003	38.488	-0.011	-0.011	0.000	0.000	0.000	0.000
118	D	119	GLU	-1	-0.858	-0.948	32.140	0.307	0.307	0.000	0.000	0.000	0.000
119	D	120	GLU	0	-0.078	-0.074	32.548	0.023	0.023	0.000	0.000	0.000	0.000
120	D	121	ILE	0	-0.025	-0.013	34.769	-0.009	-0.009	0.000	0.000	0.000	0.000
121	D	122	LYS	1	0.813	0.904	32.718	-0.220	-0.220	0.000	0.000	0.000	0.000
122	D	123	THR	-1	-0.698	-0.823	29.011	0.318	0.318	0.000	0.000	0.000	0.000
123	D	124	GLN	0	-0.074	-0.008	29.810	-0.024	-0.024	0.000	0.000	0.000	0.000
124	D	125	LYS	1	0.941	0.949	30.842	-0.139	-0.139	0.000	0.000	0.000	0.000
125	D	126	VAL	0	0.044	0.024	30.832	0.002	0.002	0.000	0.000	0.000	0.000
126	D	127	ARG	1	0.933	0.960	28.427	-0.261	-0.261	0.000	0.000	0.000	0.000
127	D	128	ILE	0	-0.045	-0.023	24.207	0.013	0.013	0.000	0.000	0.000	0.000
128	D	129	GLU	-1	-0.899	-0.945	26.744	0.031	0.031	0.000	0.000	0.000	0.000
129	D	130	GLY	0	0.037	0.019	29.192	-0.013	-0.013	0.000	0.000	0.000	0.000
130	D	131	SER	0	-0.029	-0.025	27.194	-0.008	-0.008	0.000	0.000	0.000	0.000
131	D	132	LEU	0	-0.060	-0.011	21.084	0.009	0.009	0.000	0.000	0.000	0.000
132	D	133	TRP	0	0.037	0.015	22.816	-0.019	-0.019	0.000	0.000	0.000	0.000
133	D	134	TRP	0	0.075	0.056	26.636	-0.037	-0.037	0.000	0.000	0.000	0.000
134	D	135	THR	0	-0.011	-0.034	23.765	-0.008	-0.008	0.000	0.000	0.000	0.000
135	D	136	TYR	0	-0.015	0.006	20.620	-0.043	-0.043	0.000	0.000	0.000	0.000
136	D	137	THR	0	0.077	0.039	23.858	-0.070	-0.070	0.000	0.000	0.000	0.000
137	D	138	SER	0	0.027	0.009	26.434	-0.045	-0.045	0.000	0.000	0.000	0.000
138	D	139	SER	0	-0.077	-0.038	19.974	-0.060	-0.060	0.000	0.000	0.000	0.000
139	D	140	ILE	0	-0.007	-0.018	22.978	-0.072	-0.072	0.000	0.000	0.000	0.000
140	D	141	PHE	0	0.020	0.014	24.671	-0.050	-0.050	0.000	0.000	0.000	0.000
141	D	142	PHE	0	0.007	-0.009	22.865	-0.021	-0.021	0.000	0.000	0.000	0.000
142	D	143	ARG	1	0.871	0.959	18.105	0.483	0.483	0.000	0.000	0.000	0.000
143	D	144	VAL	0	0.029	0.010	22.663	-0.068	-0.068	0.000	0.000	0.000	0.000
144	D	145	ILE	0	0.000	0.013	25.049	-0.019	-0.019	0.000	0.000	0.000	0.000
145	D	146	PHE	0	-0.012	-0.016	20.651	0.003	0.003	0.000	0.000	0.000	0.000
146	D	147	GLU	-1	-0.736	-0.846	20.615	-1.057	-1.057	0.000	0.000	0.000	0.000
147	D	148	ALA	0	0.005	0.002	23.512	-0.018	-0.018	0.000	0.000	0.000	0.000
148	D	149	ALA	0	-0.005	0.003	25.413	0.008	0.008	0.000	0.000	0.000	0.000
149	D	150	PHE	0	-0.029	-0.015	19.572	0.011	0.011	0.000	0.000	0.000	0.000
150	D	151	MET	0	0.013	0.024	24.770	-0.011	-0.011	0.000	0.000	0.000	0.000
151	D	152	TYR	0	-0.019	-0.012	26.737	0.014	0.014	0.000	0.000	0.000	0.000
152	D	153	VAL	0	0.019	0.002	26.170	0.013	0.013	0.000	0.000	0.000	0.000
153	D	154	PHE	0	-0.030	-0.039	21.837	0.001	0.001	0.000	0.000	0.000	0.000
154	D	155	TYR	0	-0.029	-0.009	27.446	-0.016	-0.016	0.000	0.000	0.000	0.000
155	D	156	VAL	0	-0.055	-0.013	31.022	0.031	0.031	0.000	0.000	0.000	0.000
156	D	157	MET	0	-0.070	-0.028	28.157	0.030	0.030	0.000	0.000	0.000	0.000
157	D	158	TYR	0	-0.024	-0.048	25.776	0.001	0.001	0.000	0.000	0.000	0.000
158	D	159	ASP	-1	-0.900	-0.937	31.370	-0.415	-0.415	0.000	0.000	0.000	0.000
159	D	160	GLY	0	-0.013	0.004	34.271	0.008	0.008	0.000	0.000	0.000	0.000
160	D	161	PHE	0	-0.005	-0.012	31.208	-0.014	-0.014	0.000	0.000	0.000	0.000
161	D	162	SER	0	-0.058	-0.030	30.340	-0.043	-0.043	0.000	0.000	0.000	0.000
162	D	163	MET	0	0.005	0.018	26.832	0.013	0.013	0.000	0.000	0.000	0.000
163	D	164	GLN	0	-0.007	-0.006	31.958	-0.004	-0.004	0.000	0.000	0.000	0.000
164	D	165	ARG	1	0.933	0.957	33.819	0.448	0.448	0.000	0.000	0.000	0.000
165	D	166	LEU	0	-0.002	0.006	35.496	-0.008	-0.008	0.000	0.000	0.000	0.000
166	D	167	VAL	0	0.014	0.014	35.339	-0.001	-0.001	0.000	0.000	0.000	0.000
167	D	168	LYS	1	0.858	0.920	38.035	0.291	0.291	0.000	0.000	0.000	0.000
168	D	170	ASN	0	0.044	0.011	39.777	0.016	0.016	0.000	0.000	0.000	0.000
169	D	171	ALA	0	0.065	0.022	37.596	0.011	0.011	0.000	0.000	0.000	0.000
170	D	172	TRP	0	0.033	0.001	39.623	0.003	0.003	0.000	0.000	0.000	0.000
171	D	173	PRO	0	-0.019	0.002	39.533	0.006	0.006	0.000	0.000	0.000	0.000
172	D	175	PRO	0	-0.012	-0.010	43.094	0.010	0.010	0.000	0.000	0.000	0.000
173	D	176	ASN	0	-0.019	-0.007	46.752	0.004	0.004	0.000	0.000	0.000	0.000
174	D	177	THR	0	-0.028	-0.012	43.759	-0.008	-0.008	0.000	0.000	0.000	0.000
175	D	178	VAL	0	0.009	0.009	40.722	0.004	0.004	0.000	0.000	0.000	0.000
176	D	179	ASP	-1	-0.799	-0.888	41.287	-0.296	-0.296	0.000	0.000	0.000	0.000
177	D	181	PHE	0	0.012	0.000	35.813	-0.003	-0.003	0.000	0.000	0.000	0.000
178	D	182	VAL	0	0.036	0.018	29.673	-0.012	-0.012	0.000	0.000	0.000	0.000
179	D	183	SER	0	0.021	-0.004	27.609	-0.009	-0.009	0.000	0.000	0.000	0.000
180	D	184	ARG	1	0.824	0.875	23.264	0.950	0.950	0.000	0.000	0.000	0.000
181	D	185	PRO	0	0.053	0.027	28.206	-0.053	-0.053	0.000	0.000	0.000	0.000
182	D	186	THR	0	0.020	0.009	29.587	-0.007	-0.007	0.000	0.000	0.000	0.000
183	D	187	GLU	-1	-0.856	-0.911	24.572	-0.998	-0.998	0.000	0.000	0.000	0.000
184	D	188	LYS	1	0.905	0.954	24.356	0.762	0.762	0.000	0.000	0.000	0.000
185	D	189	THR	0	0.007	0.011	25.447	-0.025	-0.025	0.000	0.000	0.000	0.000
186	D	190	VAL	0	-0.004	-0.003	25.612	-0.006	-0.006	0.000	0.000	0.000	0.000
187	D	191	PHE	0	0.022	-0.002	19.424	-0.033	-0.033	0.000	0.000	0.000	0.000
188	D	192	THR	0	-0.016	-0.007	22.885	-0.070	-0.070	0.000	0.000	0.000	0.000
189	D	193	VAL	0	0.016	0.004	24.901	0.009	0.009	0.000	0.000	0.000	0.000
190	D	194	PHE	0	-0.012	-0.012	22.765	0.004	0.004	0.000	0.000	0.000	0.000
191	D	195	MET	0	-0.024	0.004	17.318	-0.061	-0.061	0.000	0.000	0.000	0.000
192	D	196	ILE	0	0.041	0.023	22.128	0.000	0.000	0.000	0.000	0.000	0.000
193	D	197	ALA	0	0.017	0.011	25.281	0.047	0.047	0.000	0.000	0.000	0.000
194	D	198	VAL	0	-0.016	-0.022	20.388	0.029	0.029	0.000	0.000	0.000	0.000
195	D	199	SER	0	-0.010	-0.019	23.043	-0.014	-0.014	0.000	0.000	0.000	0.000
196	D	200	GLY	0	0.028	0.026	23.858	0.055	0.055	0.000	0.000	0.000	0.000
197	D	201	ILE	0	-0.019	-0.013	25.061	0.043	0.043	0.000	0.000	0.000	0.000
198	D	202	CYS	0	-0.023	-0.017	21.346	-0.004	-0.004	0.000	0.000	0.000	0.000
199	D	203	ILE	0	0.014	0.020	23.695	0.055	0.055	0.000	0.000	0.000	0.000
200	D	204	LEU	0	0.016	0.007	26.606	0.051	0.051	0.000	0.000	0.000	0.000
201	D	205	LEU	0	-0.011	-0.002	23.478	0.041	0.041	0.000	0.000	0.000	0.000
202	D	206	ASN	0	0.006	-0.016	21.722	0.075	0.075	0.000	0.000	0.000	0.000
203	D	207	VAL	0	0.021	0.007	25.592	0.057	0.057	0.000	0.000	0.000	0.000
204	D	208	THR	0	-0.004	0.007	29.054	0.049	0.049	0.000	0.000	0.000	0.000
205	D	209	GLU	-1	-0.789	-0.871	25.138	-0.372	-0.372	0.000	0.000	0.000	0.000
206	D	210	LEU	0	-0.006	-0.010	28.207	0.040	0.040	0.000	0.000	0.000	0.000
207	D	211	CYS	0	-0.014	0.004	29.943	0.040	0.040	0.000	0.000	0.000	0.000
208	D	212	TYR	0	-0.014	-0.029	30.536	0.024	0.024	0.000	0.000	0.000	0.000
209	D	213	LEU	0	-0.064	-0.033	27.400	0.022	0.022	0.000	0.000	0.000	0.000
210	D	214	LEU	0	0.008	0.014	32.055	0.022	0.022	0.000	0.000	0.000	0.000
211	D	215	ILE	0	-0.072	-0.032	35.238	0.012	0.012	0.000	0.000	0.000	0.000
212	D	216	ARG	1	0.857	0.925	33.237	0.134	0.134	0.000	0.000	0.000	0.000
213	D	217	TYR	-1	-0.902	-0.923	34.746	-0.031	-0.031	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:2:ASP)