FMO DATABASE

FMODB ID: VRM11

Calculation Name: 2ZW3-A-Xray372

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: A

ChEMBL ID: CHEMBL4295738

UniProt ID: P29033

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	198
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2204481.664346
FMO2-HF: Nuclear repulsion	2121566.115285
FMO2-HF: Total energy	-82915.549061
FMO2-MP2: Total energy	-83152.553715

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(A:2:ASP)

Summations of interaction energy for fragment #1(A: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.
-156.156	-152.784	3.093	-2.611	-3.854	0.019

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.902 / q_NPA : -0.965

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	4	GLY	0	0.043	0.015	3.855	-6.774	-5.186	-0.019	-0.716	-0.853	0.002
4	A	5	THR	0	0.012	-0.016	3.013	-4.261	-3.873	0.095	-0.125	-0.358	0.000
5	A	6	LEU	0	0.012	0.010	2.291	-8.935	-7.643	3.018	-1.737	-2.573	0.017
6	A	7	GLN	0	0.045	0.022	4.452	-5.641	-5.537	-0.001	-0.033	-0.070	0.000
7	A	8	THR	0	0.021	0.013	8.135	-4.186	-4.186	0.000	0.000	0.000	0.000
8	A	9	ILE	0	-0.006	0.021	6.786	-2.439	-2.439	0.000	0.000	0.000	0.000
9	A	10	LEU	0	-0.038	-0.013	10.055	-2.207	-2.207	0.000	0.000	0.000	0.000
10	A	11	GLY	0	0.030	0.013	11.350	-1.816	-1.816	0.000	0.000	0.000	0.000
11	A	12	GLY	0	-0.045	-0.028	12.904	-1.613	-1.613	0.000	0.000	0.000	0.000
12	A	13	VAL	0	-0.080	-0.034	14.892	-0.526	-0.526	0.000	0.000	0.000	0.000
13	A	14	ASN	0	0.001	-0.009	17.038	-0.257	-0.257	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.943	0.957	19.577	-11.853	-11.853	0.000	0.000	0.000	0.000
15	A	16	HIS	0	0.068	0.036	19.310	-0.979	-0.979	0.000	0.000	0.000	0.000
16	A	17	SER	0	-0.007	-0.005	23.711	-0.490	-0.490	0.000	0.000	0.000	0.000
17	A	18	THR	0	-0.044	-0.032	25.824	0.294	0.294	0.000	0.000	0.000	0.000
18	A	19	SER	0	0.011	-0.010	27.168	-0.434	-0.434	0.000	0.000	0.000	0.000
19	A	20	ILE	0	0.019	0.018	26.152	-0.046	-0.046	0.000	0.000	0.000	0.000
20	A	21	GLY	0	0.089	0.047	24.957	0.175	0.175	0.000	0.000	0.000	0.000
21	A	22	LYS	1	0.741	0.866	21.956	-12.382	-12.382	0.000	0.000	0.000	0.000
22	A	23	ILE	0	0.031	0.002	19.187	0.722	0.722	0.000	0.000	0.000	0.000
23	A	24	TRP	0	0.061	0.033	19.174	0.747	0.747	0.000	0.000	0.000	0.000
24	A	25	LEU	0	0.028	0.024	19.131	0.385	0.385	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.008	-0.013	14.546	0.688	0.688	0.000	0.000	0.000	0.000
26	A	27	VAL	0	-0.001	-0.007	15.352	1.064	1.064	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.010	0.011	16.598	0.438	0.438	0.000	0.000	0.000	0.000
28	A	29	PHE	0	-0.013	0.004	11.322	0.343	0.343	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.016	0.010	11.198	1.012	1.012	0.000	0.000	0.000	0.000
30	A	31	PHE	0	0.047	0.015	13.307	0.453	0.453	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.768	0.860	16.161	-15.568	-15.568	0.000	0.000	0.000	0.000
32	A	33	ILE	0	-0.008	-0.009	10.364	-0.124	-0.124	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.002	-0.002	10.243	1.328	1.328	0.000	0.000	0.000	0.000
34	A	35	ILE	0	0.009	0.002	14.023	-0.250	-0.250	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.001	0.001	13.661	-0.429	-0.429	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.080	-0.038	9.939	0.067	0.067	0.000	0.000	0.000	0.000
37	A	38	VAL	0	0.016	0.013	13.348	0.177	0.177	0.000	0.000	0.000	0.000
38	A	39	ALA	0	0.026	0.011	16.496	-0.448	-0.448	0.000	0.000	0.000	0.000
39	A	40	ALA	0	-0.048	-0.013	15.242	-0.391	-0.391	0.000	0.000	0.000	0.000
40	A	41	LYS	1	0.937	0.938	11.423	-23.760	-23.760	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.898	-0.921	16.904	14.255	14.255	0.000	0.000	0.000	0.000
42	A	43	VAL	0	-0.001	-0.014	19.892	-0.604	-0.604	0.000	0.000	0.000	0.000
43	A	44	TRP	0	-0.023	-0.027	20.249	-0.653	-0.653	0.000	0.000	0.000	0.000
44	A	45	GLY	0	0.025	0.030	21.310	-0.251	-0.251	0.000	0.000	0.000	0.000
45	A	46	ASP	-1	-0.761	-0.867	22.396	11.573	11.573	0.000	0.000	0.000	0.000
46	A	47	GLU	-1	-0.865	-0.883	23.052	13.312	13.312	0.000	0.000	0.000	0.000
47	A	48	GLN	0	0.050	0.016	26.082	-0.710	-0.710	0.000	0.000	0.000	0.000
48	A	49	ALA	0	0.028	0.013	27.129	-0.448	-0.448	0.000	0.000	0.000	0.000
49	A	50	ASP	-1	-0.899	-0.945	28.909	9.959	9.959	0.000	0.000	0.000	0.000
50	A	51	PHE	0	-0.050	-0.008	31.022	-0.255	-0.255	0.000	0.000	0.000	0.000
51	A	52	VAL	0	0.014	0.004	32.466	-0.119	-0.119	0.000	0.000	0.000	0.000
52	A	53	CYS	0	0.000	-0.001	36.148	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	54	ASN	0	-0.048	-0.015	38.818	-0.052	-0.052	0.000	0.000	0.000	0.000
54	A	55	THR	0	0.052	0.004	41.438	-0.203	-0.203	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.004	0.009	42.454	0.116	0.116	0.000	0.000	0.000	0.000
56	A	57	GLN	0	-0.032	-0.019	43.773	0.082	0.082	0.000	0.000	0.000	0.000
57	A	58	PRO	0	0.047	0.021	40.806	0.177	0.177	0.000	0.000	0.000	0.000
58	A	59	GLY	0	0.002	-0.002	38.977	0.180	0.180	0.000	0.000	0.000	0.000
59	A	60	CYS	0	-0.075	-0.011	37.755	0.308	0.308	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.920	0.941	31.632	-9.629	-9.629	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.011	-0.006	32.914	0.264	0.264	0.000	0.000	0.000	0.000
62	A	63	VAL	0	-0.008	-0.006	33.095	0.223	0.223	0.000	0.000	0.000	0.000
63	A	64	CYS	0	-0.001	0.018	35.253	-0.011	-0.011	0.000	0.000	0.000	0.000
64	A	65	TYR	0	0.008	0.023	25.503	0.102	0.102	0.000	0.000	0.000	0.000
65	A	66	ASP	-1	-0.923	-0.959	30.378	10.564	10.564	0.000	0.000	0.000	0.000
66	A	67	HIS	0	-0.026	-0.019	31.448	0.158	0.158	0.000	0.000	0.000	0.000
67	A	68	TYR	0	0.001	-0.014	32.894	-0.258	-0.258	0.000	0.000	0.000	0.000
68	A	69	PHE	0	-0.107	-0.045	27.199	0.170	0.170	0.000	0.000	0.000	0.000
69	A	70	PRO	0	0.018	0.029	27.804	0.401	0.401	0.000	0.000	0.000	0.000
70	A	71	ILE	0	0.009	0.006	22.634	0.502	0.502	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.041	-0.024	22.894	0.113	0.113	0.000	0.000	0.000	0.000
72	A	73	HIS	0	0.124	0.040	22.490	0.814	0.814	0.000	0.000	0.000	0.000
73	A	74	ILE	0	-0.040	0.002	17.395	0.547	0.547	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.843	0.882	17.677	-13.962	-13.962	0.000	0.000	0.000	0.000
75	A	76	LEU	0	0.023	0.037	18.974	0.495	0.495	0.000	0.000	0.000	0.000
76	A	77	TRP	0	0.014	0.006	18.667	0.857	0.857	0.000	0.000	0.000	0.000
77	A	78	ALA	0	-0.014	0.005	14.715	0.735	0.735	0.000	0.000	0.000	0.000
78	A	79	LEU	0	0.053	0.017	15.527	1.105	1.105	0.000	0.000	0.000	0.000
79	A	80	GLN	0	-0.013	-0.002	17.609	-0.168	-0.168	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.005	-0.013	13.926	0.155	0.155	0.000	0.000	0.000	0.000
81	A	82	ILE	0	0.004	0.014	12.366	1.297	1.297	0.000	0.000	0.000	0.000
82	A	83	PHE	0	0.012	-0.001	14.379	0.352	0.352	0.000	0.000	0.000	0.000
83	A	84	VAL	0	-0.015	-0.012	17.304	-0.029	-0.029	0.000	0.000	0.000	0.000
84	A	85	SER	0	-0.026	-0.005	11.938	0.843	0.843	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.046	-0.024	13.861	0.856	0.856	0.000	0.000	0.000	0.000
86	A	87	PRO	0	0.011	0.012	14.978	0.130	0.130	0.000	0.000	0.000	0.000
87	A	88	ALA	0	-0.030	-0.021	14.689	-0.363	-0.363	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.033	0.012	9.162	0.110	0.110	0.000	0.000	0.000	0.000
89	A	90	LEU	0	0.009	0.026	13.139	0.262	0.262	0.000	0.000	0.000	0.000
90	A	91	VAL	0	0.010	-0.008	15.692	-0.708	-0.708	0.000	0.000	0.000	0.000
91	A	92	ALA	0	0.017	0.006	13.771	-0.534	-0.534	0.000	0.000	0.000	0.000
92	A	93	MET	0	0.040	0.026	12.125	0.238	0.238	0.000	0.000	0.000	0.000
93	A	94	HIS	0	0.001	0.008	14.837	-1.246	-1.246	0.000	0.000	0.000	0.000
94	A	95	VAL	0	-0.039	-0.028	17.425	-0.953	-0.953	0.000	0.000	0.000	0.000
95	A	96	ALA	0	0.001	0.003	15.098	-0.865	-0.865	0.000	0.000	0.000	0.000
96	A	97	TYR	0	0.061	0.050	17.102	-0.221	-0.221	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.921	0.939	18.496	-13.699	-13.699	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.915	0.959	20.687	-14.426	-14.426	0.000	0.000	0.000	0.000
99	A	100	HIS	0	0.047	0.017	19.250	-0.746	-0.746	0.000	0.000	0.000	0.000
100	A	101	GLU	-1	-0.787	-0.880	21.344	12.318	12.318	0.000	0.000	0.000	0.000
101	A	102	LYS	1	0.931	0.953	23.550	-11.757	-11.757	0.000	0.000	0.000	0.000
102	A	103	LYS	1	0.877	0.959	21.406	-14.404	-14.404	0.000	0.000	0.000	0.000
103	A	104	ARG	1	0.915	0.952	23.616	-12.560	-12.560	0.000	0.000	0.000	0.000
104	A	105	LYS	1	0.874	0.913	25.800	-12.115	-12.115	0.000	0.000	0.000	0.000
105	A	106	PHE	0	-0.017	0.000	28.950	-0.243	-0.243	0.000	0.000	0.000	0.000
106	A	107	ILE	0	-0.029	0.006	28.433	-0.157	-0.157	0.000	0.000	0.000	0.000
107	A	108	LYS	1	0.938	0.970	29.081	-10.645	-10.645	0.000	0.000	0.000	0.000
108	A	109	GLY	0	0.058	0.045	32.762	-0.149	-0.149	0.000	0.000	0.000	0.000
109	A	125	LYS	1	0.995	0.972	28.576	-10.403	-10.403	0.000	0.000	0.000	0.000
110	A	126	VAL	0	0.153	0.074	31.113	0.148	0.148	0.000	0.000	0.000	0.000
111	A	127	ARG	1	0.944	0.963	29.942	-9.573	-9.573	0.000	0.000	0.000	0.000
112	A	128	ILE	0	-0.077	-0.036	24.277	0.358	0.358	0.000	0.000	0.000	0.000
113	A	129	GLU	-1	-0.886	-0.934	26.623	10.361	10.361	0.000	0.000	0.000	0.000
114	A	130	GLY	0	0.040	0.027	29.137	-0.065	-0.065	0.000	0.000	0.000	0.000
115	A	131	SER	0	-0.043	-0.038	26.363	0.046	0.046	0.000	0.000	0.000	0.000
116	A	132	LEU	0	-0.045	-0.020	20.751	0.169	0.169	0.000	0.000	0.000	0.000
117	A	133	TRP	0	0.023	0.010	22.490	0.755	0.755	0.000	0.000	0.000	0.000
118	A	134	TRP	0	0.081	0.063	26.614	0.004	0.004	0.000	0.000	0.000	0.000
119	A	135	THR	0	-0.010	-0.028	23.023	0.264	0.264	0.000	0.000	0.000	0.000
120	A	136	TYR	0	-0.009	0.001	20.616	0.272	0.272	0.000	0.000	0.000	0.000
121	A	137	THR	0	0.068	0.029	23.531	0.239	0.239	0.000	0.000	0.000	0.000
122	A	138	SER	0	0.011	0.010	25.719	-0.186	-0.186	0.000	0.000	0.000	0.000
123	A	139	SER	0	-0.061	-0.016	19.727	0.178	0.178	0.000	0.000	0.000	0.000
124	A	140	ILE	0	0.012	-0.004	22.696	0.304	0.304	0.000	0.000	0.000	0.000
125	A	141	PHE	0	0.014	0.018	24.239	-0.046	-0.046	0.000	0.000	0.000	0.000
126	A	142	PHE	0	0.025	0.003	22.101	-0.015	-0.015	0.000	0.000	0.000	0.000
127	A	143	ARG	1	0.860	0.948	17.907	-15.816	-15.816	0.000	0.000	0.000	0.000
128	A	144	VAL	0	0.026	0.004	22.151	0.169	0.169	0.000	0.000	0.000	0.000
129	A	145	ILE	0	-0.006	0.013	24.548	-0.345	-0.345	0.000	0.000	0.000	0.000
130	A	146	PHE	0	-0.026	-0.026	19.934	-0.049	-0.049	0.000	0.000	0.000	0.000
131	A	147	GLU	-1	-0.804	-0.910	20.939	14.880	14.880	0.000	0.000	0.000	0.000
132	A	148	ALA	0	0.005	0.002	23.627	-0.236	-0.236	0.000	0.000	0.000	0.000
133	A	149	ALA	0	0.008	0.016	25.149	-0.390	-0.390	0.000	0.000	0.000	0.000
134	A	150	PHE	0	-0.064	-0.035	20.110	-0.156	-0.156	0.000	0.000	0.000	0.000
135	A	151	MET	0	0.025	0.034	25.430	-0.392	-0.392	0.000	0.000	0.000	0.000
136	A	152	TYR	0	-0.012	0.008	27.066	-0.369	-0.369	0.000	0.000	0.000	0.000
137	A	153	VAL	0	0.076	0.034	27.026	-0.286	-0.286	0.000	0.000	0.000	0.000
138	A	154	PHE	0	-0.041	-0.039	22.253	-0.158	-0.158	0.000	0.000	0.000	0.000
139	A	155	TYR	0	-0.037	-0.014	27.823	-0.226	-0.226	0.000	0.000	0.000	0.000
140	A	156	VAL	0	-0.063	-0.021	31.378	-0.333	-0.333	0.000	0.000	0.000	0.000
141	A	157	MET	0	-0.071	-0.042	28.863	-0.118	-0.118	0.000	0.000	0.000	0.000
142	A	158	TYR	0	-0.050	-0.072	26.448	-0.076	-0.076	0.000	0.000	0.000	0.000
143	A	159	ASP	-1	-0.888	-0.922	31.738	8.918	8.918	0.000	0.000	0.000	0.000
144	A	160	GLY	0	-0.012	0.005	35.304	-0.180	-0.180	0.000	0.000	0.000	0.000
145	A	161	PHE	0	0.000	-0.011	32.483	0.221	0.221	0.000	0.000	0.000	0.000
146	A	162	SER	0	-0.079	-0.041	31.271	0.239	0.239	0.000	0.000	0.000	0.000
147	A	163	MET	0	0.021	0.029	27.700	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	164	GLN	0	-0.011	-0.002	32.987	-0.085	-0.085	0.000	0.000	0.000	0.000
149	A	165	ARG	1	0.946	0.957	34.790	-8.075	-8.075	0.000	0.000	0.000	0.000
150	A	166	LEU	0	-0.003	0.009	36.165	0.145	0.145	0.000	0.000	0.000	0.000
151	A	167	VAL	0	0.013	0.012	35.853	-0.037	-0.037	0.000	0.000	0.000	0.000
152	A	168	LYS	1	0.825	0.889	38.492	-7.284	-7.284	0.000	0.000	0.000	0.000
153	A	170	ASN	0	0.013	-0.014	40.205	-0.221	-0.221	0.000	0.000	0.000	0.000
154	A	171	ALA	0	0.063	0.011	38.068	-0.061	-0.061	0.000	0.000	0.000	0.000
155	A	172	TRP	0	0.057	0.008	40.071	-0.062	-0.062	0.000	0.000	0.000	0.000
156	A	173	PRO	0	-0.051	0.005	40.101	-0.135	-0.135	0.000	0.000	0.000	0.000
157	A	175	PRO	0	0.006	-0.001	43.650	-0.096	-0.096	0.000	0.000	0.000	0.000
158	A	176	ASN	0	-0.031	-0.017	47.207	-0.026	-0.026	0.000	0.000	0.000	0.000
159	A	177	THR	0	0.005	0.005	44.753	0.091	0.091	0.000	0.000	0.000	0.000
160	A	178	VAL	0	0.006	0.010	41.402	-0.107	-0.107	0.000	0.000	0.000	0.000
161	A	179	ASP	-1	-0.795	-0.886	41.918	7.336	7.336	0.000	0.000	0.000	0.000
162	A	181	PHE	0	0.002	-0.001	36.427	-0.111	-0.111	0.000	0.000	0.000	0.000
163	A	182	VAL	0	0.025	0.017	30.341	0.203	0.203	0.000	0.000	0.000	0.000
164	A	183	SER	0	0.064	0.039	28.666	-0.112	-0.112	0.000	0.000	0.000	0.000
165	A	184	ARG	1	0.816	0.867	24.185	-11.825	-11.825	0.000	0.000	0.000	0.000
166	A	185	PRO	0	0.054	0.032	29.402	0.256	0.256	0.000	0.000	0.000	0.000
167	A	186	THR	0	0.024	0.014	30.877	0.088	0.088	0.000	0.000	0.000	0.000
168	A	187	GLU	-1	-0.842	-0.906	25.585	11.838	11.838	0.000	0.000	0.000	0.000
169	A	188	LYS	1	0.864	0.927	25.480	-11.295	-11.295	0.000	0.000	0.000	0.000
170	A	189	THR	0	0.034	0.016	26.363	0.275	0.275	0.000	0.000	0.000	0.000
171	A	190	VAL	0	-0.029	-0.008	26.365	0.180	0.180	0.000	0.000	0.000	0.000
172	A	191	PHE	0	0.008	-0.017	20.294	0.209	0.209	0.000	0.000	0.000	0.000
173	A	192	THR	0	-0.015	-0.017	23.692	0.533	0.533	0.000	0.000	0.000	0.000
174	A	193	VAL	0	0.021	0.004	25.926	0.011	0.011	0.000	0.000	0.000	0.000
175	A	194	PHE	0	0.022	0.024	23.367	0.190	0.190	0.000	0.000	0.000	0.000
176	A	195	MET	0	-0.012	0.006	18.081	0.252	0.252	0.000	0.000	0.000	0.000
177	A	196	ILE	0	0.076	0.026	22.810	0.315	0.315	0.000	0.000	0.000	0.000
178	A	197	ALA	0	-0.044	-0.012	25.879	-0.218	-0.218	0.000	0.000	0.000	0.000
179	A	198	VAL	0	-0.037	-0.037	20.458	-0.068	-0.068	0.000	0.000	0.000	0.000
180	A	199	SER	0	0.025	0.016	22.940	0.549	0.549	0.000	0.000	0.000	0.000
181	A	200	GLY	0	0.023	0.022	23.849	-0.086	-0.086	0.000	0.000	0.000	0.000
182	A	201	ILE	0	0.005	-0.002	24.840	-0.086	-0.086	0.000	0.000	0.000	0.000
183	A	202	CYS	0	-0.054	-0.028	20.890	0.026	0.026	0.000	0.000	0.000	0.000
184	A	203	ILE	0	0.038	0.028	23.467	0.246	0.246	0.000	0.000	0.000	0.000
185	A	204	LEU	0	0.015	0.008	26.191	-0.131	-0.131	0.000	0.000	0.000	0.000
186	A	205	LEU	0	0.008	0.008	23.236	-0.117	-0.117	0.000	0.000	0.000	0.000
187	A	206	ASN	0	0.011	-0.022	21.495	0.163	0.163	0.000	0.000	0.000	0.000
188	A	207	VAL	0	0.031	0.015	25.486	-0.114	-0.114	0.000	0.000	0.000	0.000
189	A	208	THR	0	-0.005	-0.002	28.868	-0.446	-0.446	0.000	0.000	0.000	0.000
190	A	209	GLU	-1	-0.801	-0.883	25.055	11.762	11.762	0.000	0.000	0.000	0.000
191	A	210	LEU	0	-0.011	-0.005	27.980	-0.050	-0.050	0.000	0.000	0.000	0.000
192	A	211	CYS	0	-0.021	0.001	29.658	-0.410	-0.410	0.000	0.000	0.000	0.000
193	A	212	TYR	0	0.020	-0.014	30.478	-0.354	-0.354	0.000	0.000	0.000	0.000
194	A	213	LEU	0	-0.088	-0.046	27.347	-0.124	-0.124	0.000	0.000	0.000	0.000
195	A	214	LEU	0	0.011	0.013	31.970	-0.107	-0.107	0.000	0.000	0.000	0.000
196	A	215	ILE	0	-0.043	-0.002	35.126	-0.258	-0.258	0.000	0.000	0.000	0.000
197	A	216	ARG	1	0.931	0.974	33.093	-9.518	-9.518	0.000	0.000	0.000	0.000
198	A	217	TYR	0	-0.033	-0.008	34.432	0.196	0.196	0.000	0.000	0.000	0.000

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