FMO DATABASE

FMODB ID: ZNGLN

Calculation Name: 2F6E-A-Xray540

Preferred Name: Toxin A

Target Type: SINGLE PROTEIN

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2F6E

Chain ID: A

ChEMBL ID: CHEMBL3580504

UniProt ID: P16154

Base Structure: X-ray

Registration Date: 2025-07-08

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	OptAll
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	227
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1010644.768797
FMO2-HF: Nuclear repulsion	962265.848916
FMO2-HF: Total energy	-48378.919881
FMO2-MP2: Total energy	-48521.020826

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:TYR)

Summations of interaction energy for fragment #1(A:2:TYR)

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.
1.788	3.645	-0.011	-0.922	-0.925	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.178 / q_NPA : 0.023

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].
4	A	3	TYR	0	-0.084	0.076	3.730	-0.189	0.231	0.007	-0.194	-0.234	0.000
5	A	4	PHE	0	0.155	-0.075	3.871	-0.128	1.120	-0.013	-0.702	-0.533	0.001
6	A	4	PHE	0	-0.063	0.101	6.442	-0.008	-0.008	0.000	0.000	0.000	0.000
7	A	5	GLU	0	0.024	-0.098	7.129	0.052	0.052	0.000	0.000	0.000	0.000
8	A	5	GLU	-1	-0.857	-0.771	8.450	0.062	0.062	0.000	0.000	0.000	0.000
9	A	6	PRO	0	0.023	-0.113	10.665	0.034	0.034	0.000	0.000	0.000	0.000
10	A	7	ASN	0	0.042	0.037	13.350	0.110	0.110	0.000	0.000	0.000	0.000
11	A	7	ASN	0	-0.046	0.111	14.138	-0.055	-0.055	0.000	0.000	0.000	0.000
12	A	8	THR	0	0.064	-0.089	16.094	0.010	0.010	0.000	0.000	0.000	0.000
13	A	8	THR	0	-0.032	0.059	17.497	-0.020	-0.020	0.000	0.000	0.000	0.000
14	A	9	ALA	0	0.129	-0.070	18.666	0.007	0.007	0.000	0.000	0.000	0.000
15	A	9	ALA	0	-0.069	0.113	20.841	0.007	0.007	0.000	0.000	0.000	0.000
16	A	10	ILE	0	0.027	-0.121	21.590	-0.027	-0.027	0.000	0.000	0.000	0.000
17	A	10	ILE	0	-0.039	0.129	24.901	0.001	0.001	0.000	0.000	0.000	0.000
18	A	11	GLY	0	0.024	-0.096	23.924	0.025	0.025	0.000	0.000	0.000	0.000
19	A	12	ALA	0	0.094	0.002	22.841	-0.034	-0.034	0.000	0.000	0.000	0.000
20	A	12	ALA	0	-0.063	0.129	24.768	0.004	0.004	0.000	0.000	0.000	0.000
21	A	13	ASN	0	0.062	-0.121	20.716	0.019	0.019	0.000	0.000	0.000	0.000
22	A	13	ASN	0	-0.104	0.069	19.416	0.007	0.007	0.000	0.000	0.000	0.000
23	A	14	GLY	0	0.015	-0.085	16.327	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	15	TYR	0	0.168	0.022	13.618	0.054	0.054	0.000	0.000	0.000	0.000
25	A	15	TYR	0	-0.138	0.070	12.305	-0.046	-0.046	0.000	0.000	0.000	0.000
26	A	16	LYS	0	-0.032	-0.137	15.087	-0.008	-0.008	0.000	0.000	0.000	0.000
27	A	16	LYS	1	0.761	1.005	18.559	0.325	0.325	0.000	0.000	0.000	0.000
28	A	17	ILE	0	0.112	-0.097	17.625	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	17	ILE	0	-0.077	0.114	15.596	-0.003	-0.003	0.000	0.000	0.000	0.000
30	A	18	ILE	0	0.056	-0.115	19.254	0.023	0.023	0.000	0.000	0.000	0.000
31	A	18	ILE	0	-0.081	0.099	21.763	0.006	0.006	0.000	0.000	0.000	0.000
32	A	19	ASP	0	0.075	-0.079	22.950	-0.012	-0.012	0.000	0.000	0.000	0.000
33	A	19	ASP	-1	-0.889	-0.797	26.027	-0.271	-0.271	0.000	0.000	0.000	0.000
34	A	20	ASN	0	0.045	-0.070	21.619	0.001	0.001	0.000	0.000	0.000	0.000
35	A	20	ASN	0	-0.120	0.041	22.822	-0.013	-0.013	0.000	0.000	0.000	0.000
36	A	21	LYS	0	0.143	-0.091	20.036	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	21	LYS	1	0.759	1.000	21.324	0.314	0.314	0.000	0.000	0.000	0.000
38	A	22	ASN	0	0.077	-0.055	16.033	0.041	0.041	0.000	0.000	0.000	0.000
39	A	22	ASN	0	-0.075	0.044	14.192	0.047	0.047	0.000	0.000	0.000	0.000
40	A	23	PHE	0	0.091	-0.088	17.420	0.010	0.010	0.000	0.000	0.000	0.000
41	A	23	PHE	0	-0.070	0.089	19.705	0.012	0.012	0.000	0.000	0.000	0.000
42	A	24	TYR	0	0.142	-0.061	16.224	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	24	TYR	0	-0.087	0.092	13.096	0.035	0.035	0.000	0.000	0.000	0.000
44	A	25	PHE	0	0.036	-0.127	17.312	0.029	0.029	0.000	0.000	0.000	0.000
45	A	25	PHE	0	-0.099	0.106	19.811	0.003	0.003	0.000	0.000	0.000	0.000
46	A	26	ARG	0	0.116	-0.101	19.017	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	26	ARG	1	0.827	1.064	16.131	0.110	0.110	0.000	0.000	0.000	0.000
48	A	27	ASN	0	0.014	-0.089	21.207	-0.004	-0.004	0.000	0.000	0.000	0.000
49	A	27	ASN	0	-0.079	0.076	23.794	0.004	0.004	0.000	0.000	0.000	0.000
50	A	28	GLY	0	0.070	-0.073	24.032	0.008	0.008	0.000	0.000	0.000	0.000
51	A	29	LEU	0	0.027	-0.030	24.493	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	29	LEU	0	-0.046	0.120	25.491	0.002	0.002	0.000	0.000	0.000	0.000
53	A	30	PRO	0	0.055	-0.070	21.887	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	31	GLN	0	0.043	-0.011	19.642	0.034	0.034	0.000	0.000	0.000	0.000
55	A	31	GLN	0	-0.106	0.080	18.812	0.021	0.021	0.000	0.000	0.000	0.000
56	A	32	ILE	0	0.147	-0.075	19.269	-0.050	-0.050	0.000	0.000	0.000	0.000
57	A	32	ILE	0	-0.121	0.106	20.853	0.004	0.004	0.000	0.000	0.000	0.000
58	A	33	GLY	0	-0.066	-0.148	17.200	0.047	0.047	0.000	0.000	0.000	0.000
59	A	34	VAL	0	0.070	-0.013	13.368	-0.059	-0.059	0.000	0.000	0.000	0.000
60	A	34	VAL	0	-0.062	0.129	11.215	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	35	PHE	0	0.073	-0.097	11.343	0.107	0.107	0.000	0.000	0.000	0.000
62	A	35	PHE	0	-0.089	0.086	12.597	0.021	0.021	0.000	0.000	0.000	0.000
63	A	36	LYS	0	0.088	-0.116	7.946	-0.162	-0.162	0.000	0.000	0.000	0.000
64	A	36	LYS	1	0.773	1.023	5.433	-0.125	-0.125	0.000	0.000	0.000	0.000
65	A	37	GLY	0	0.026	-0.075	7.998	0.327	0.327	0.000	0.000	0.000	0.000
66	A	38	PRO	0	-0.028	-0.012	7.191	-0.635	-0.635	0.000	0.000	0.000	0.000
67	A	39	ASN	0	0.041	0.048	6.714	-0.683	-0.683	0.000	0.000	0.000	0.000
68	A	39	ASN	0	-0.112	0.056	8.559	-0.033	-0.033	0.000	0.000	0.000	0.000
69	A	40	GLY	0	0.093	-0.096	4.492	-0.175	-0.127	-0.001	-0.020	-0.027	0.000
70	A	41	PHE	0	0.041	-0.007	5.531	0.426	0.467	-0.002	0.000	-0.039	0.000
71	A	41	PHE	0	-0.023	0.114	4.910	-0.263	-0.263	0.000	0.000	0.000	0.000
72	A	42	GLU	0	0.046	-0.096	7.973	-0.061	-0.061	0.000	0.000	0.000	0.000
73	A	42	GLU	-1	-0.814	-0.771	10.560	-1.036	-1.036	0.000	0.000	0.000	0.000
74	A	43	TYR	0	0.124	-0.081	11.483	0.084	0.084	0.000	0.000	0.000	0.000
75	A	43	TYR	0	-0.083	0.083	14.934	0.019	0.019	0.000	0.000	0.000	0.000
76	A	44	PHE	0	0.055	-0.091	14.867	-0.021	-0.021	0.000	0.000	0.000	0.000
77	A	44	PHE	0	-0.147	0.086	12.655	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	45	ALA	0	0.132	-0.094	17.353	0.048	0.048	0.000	0.000	0.000	0.000
79	A	45	ALA	0	-0.038	0.108	19.558	-0.003	-0.003	0.000	0.000	0.000	0.000
80	A	46	PRO	0	0.048	-0.097	20.443	0.006	0.006	0.000	0.000	0.000	0.000
81	A	47	ALA	0	0.144	0.048	24.173	-0.028	-0.028	0.000	0.000	0.000	0.000
82	A	47	ALA	0	-0.068	0.106	27.528	0.003	0.003	0.000	0.000	0.000	0.000
83	A	48	ASN	0	-0.086	-0.116	26.503	0.009	0.009	0.000	0.000	0.000	0.000
84	A	48	ASN	0	-0.090	0.060	28.896	0.000	0.000	0.000	0.000	0.000	0.000
85	A	49	THR	0	0.091	-0.059	23.323	0.015	0.015	0.000	0.000	0.000	0.000
86	A	49	THR	0	-0.099	0.019	21.757	0.001	0.001	0.000	0.000	0.000	0.000
87	A	50	ASP	0	0.088	-0.099	22.792	0.005	0.005	0.000	0.000	0.000	0.000
88	A	50	ASP	-1	-0.879	-0.802	22.152	-0.341	-0.341	0.000	0.000	0.000	0.000
89	A	51	ALA	0	0.014	-0.082	24.167	0.005	0.005	0.000	0.000	0.000	0.000
90	A	51	ALA	0	-0.079	0.095	24.812	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	52	ASN	0	0.045	-0.062	26.476	-0.008	-0.008	0.000	0.000	0.000	0.000
92	A	52	ASN	0	-0.122	0.045	29.506	0.002	0.002	0.000	0.000	0.000	0.000
93	A	53	ASN	0	0.133	-0.063	23.740	0.010	0.010	0.000	0.000	0.000	0.000
94	A	53	ASN	0	-0.099	0.028	23.072	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	54	ILE	0	0.108	-0.058	24.817	0.020	0.020	0.000	0.000	0.000	0.000
96	A	54	ILE	0	-0.079	0.086	24.759	0.001	0.001	0.000	0.000	0.000	0.000
97	A	55	GLU	0	0.084	-0.114	23.778	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	55	GLU	-1	-0.896	-0.816	25.568	-0.167	-0.167	0.000	0.000	0.000	0.000
99	A	56	GLY	0	-0.029	-0.110	20.644	0.003	0.003	0.000	0.000	0.000	0.000
100	A	57	GLN	0	0.150	0.004	19.715	-0.036	-0.036	0.000	0.000	0.000	0.000
101	A	57	GLN	0	-0.128	0.082	20.499	0.036	0.036	0.000	0.000	0.000	0.000
102	A	58	ALA	0	0.086	-0.110	16.277	0.036	0.036	0.000	0.000	0.000	0.000
103	A	58	ALA	0	-0.093	0.118	15.518	-0.020	-0.020	0.000	0.000	0.000	0.000
104	A	59	ILE	0	-0.072	-0.128	16.985	0.021	0.021	0.000	0.000	0.000	0.000
105	A	59	ILE	0	-0.079	0.108	18.049	0.007	0.007	0.000	0.000	0.000	0.000
106	A	60	ARG	0	0.213	-0.073	16.580	-0.084	-0.084	0.000	0.000	0.000	0.000
107	A	60	ARG	1	0.669	0.979	18.429	0.380	0.380	0.000	0.000	0.000	0.000
108	A	61	TYR	0	0.084	-0.100	16.630	0.063	0.063	0.000	0.000	0.000	0.000
109	A	61	TYR	0	-0.165	0.053	16.293	0.011	0.011	0.000	0.000	0.000	0.000
110	A	62	GLN	0	0.071	-0.112	15.848	-0.069	-0.069	0.000	0.000	0.000	0.000
111	A	62	GLN	0	-0.100	0.078	17.006	0.048	0.048	0.000	0.000	0.000	0.000
112	A	63	ASN	0	0.050	-0.035	16.271	0.048	0.048	0.000	0.000	0.000	0.000
113	A	63	ASN	0	-0.086	0.059	16.935	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	64	ARG	0	0.103	-0.094	17.473	0.052	0.052	0.000	0.000	0.000	0.000
115	A	64	ARG	1	0.900	1.070	19.148	0.262	0.262	0.000	0.000	0.000	0.000
116	A	65	PHE	0	0.131	-0.084	17.034	-0.055	-0.055	0.000	0.000	0.000	0.000
117	A	65	PHE	0	-0.046	0.110	18.298	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	66	LEU	0	0.067	-0.104	17.823	-0.014	-0.014	0.000	0.000	0.000	0.000
119	A	66	LEU	0	-0.078	0.114	16.417	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	67	HIS	0	0.091	-0.090	18.582	0.015	0.015	0.000	0.000	0.000	0.000
121	A	67	HIS	0	-0.073	0.105	21.211	0.009	0.009	0.000	0.000	0.000	0.000
122	A	68	LEU	0	0.091	-0.101	19.695	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	68	LEU	0	-0.088	0.112	17.918	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	69	LEU	0	-0.019	-0.117	19.788	0.014	0.014	0.000	0.000	0.000	0.000
125	A	69	LEU	0	-0.041	0.108	20.254	0.000	0.000	0.000	0.000	0.000	0.000
126	A	70	GLY	0	0.062	-0.097	21.912	0.020	0.020	0.000	0.000	0.000	0.000
127	A	71	ASN	0	0.078	0.032	17.520	0.026	0.026	0.000	0.000	0.000	0.000
128	A	71	ASN	0	-0.107	0.060	16.549	0.035	0.035	0.000	0.000	0.000	0.000
129	A	72	ILE	0	0.104	-0.086	17.421	-0.045	-0.045	0.000	0.000	0.000	0.000
130	A	72	ILE	0	-0.061	0.112	17.841	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	73	TYR	0	0.028	-0.106	14.330	0.068	0.068	0.000	0.000	0.000	0.000
132	A	73	TYR	0	-0.030	0.093	12.391	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	74	TYR	0	0.111	-0.071	13.464	0.026	0.026	0.000	0.000	0.000	0.000
134	A	74	TYR	0	-0.050	0.096	13.906	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	75	PHE	0	0.036	-0.115	12.296	-0.068	-0.068	0.000	0.000	0.000	0.000
136	A	75	PHE	0	-0.061	0.133	12.249	0.021	0.021	0.000	0.000	0.000	0.000
137	A	76	GLY	0	0.063	-0.067	11.707	0.095	0.095	0.000	0.000	0.000	0.000
138	A	77	ASN	0	0.119	0.026	12.996	0.001	0.001	0.000	0.000	0.000	0.000
139	A	77	ASN	0	-0.091	0.072	15.934	-0.012	-0.012	0.000	0.000	0.000	0.000
140	A	78	ASN	0	0.067	-0.084	11.768	0.109	0.109	0.000	0.000	0.000	0.000
141	A	78	ASN	0	-0.035	0.086	8.963	0.144	0.144	0.000	0.000	0.000	0.000
142	A	79	SER	0	0.048	-0.067	12.610	-0.112	-0.112	0.000	0.000	0.000	0.000
143	A	79	SER	0	-0.051	0.073	14.274	0.058	0.058	0.000	0.000	0.000	0.000
144	A	80	LYS	0	0.024	-0.124	8.774	0.121	0.121	0.000	0.000	0.000	0.000
145	A	80	LYS	1	0.727	1.004	7.844	1.249	1.249	0.000	0.000	0.000	0.000
146	A	81	ALA	0	0.082	-0.078	9.432	0.046	0.046	0.000	0.000	0.000	0.000
147	A	81	ALA	0	-0.042	0.104	9.251	0.039	0.039	0.000	0.000	0.000	0.000
148	A	82	VAL	0	0.027	-0.120	7.711	-0.436	-0.436	0.000	0.000	0.000	0.000
149	A	82	VAL	0	-0.106	0.090	10.179	0.014	0.014	0.000	0.000	0.000	0.000
150	A	83	THR	0	0.016	-0.097	6.171	0.039	0.039	0.000	0.000	0.000	0.000
151	A	83	THR	0	-0.051	0.081	5.206	0.169	0.169	0.000	0.000	0.000	0.000
152	A	84	GLY	0	0.057	-0.067	7.541	-0.083	-0.083	0.000	0.000	0.000	0.000
153	A	85	TRP	0	0.080	0.009	8.687	-0.152	-0.152	0.000	0.000	0.000	0.000
154	A	85	TRP	0	-0.092	0.077	12.064	-0.064	-0.064	0.000	0.000	0.000	0.000
155	A	86	GLN	0	0.021	-0.106	11.594	-0.043	-0.043	0.000	0.000	0.000	0.000
156	A	86	GLN	0	-0.073	0.082	9.494	-0.072	-0.072	0.000	0.000	0.000	0.000
157	A	87	THR	0	0.004	-0.102	13.774	0.044	0.044	0.000	0.000	0.000	0.000
158	A	87	THR	0	-0.010	0.085	16.846	0.009	0.009	0.000	0.000	0.000	0.000
159	A	88	ILE	0	0.029	-0.100	17.450	-0.043	-0.043	0.000	0.000	0.000	0.000
160	A	88	ILE	0	-0.065	0.101	15.684	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	89	ASN	0	0.036	-0.079	19.390	0.023	0.023	0.000	0.000	0.000	0.000
162	A	89	ASN	0	-0.093	0.062	23.087	-0.015	-0.015	0.000	0.000	0.000	0.000
163	A	90	GLY	0	0.045	-0.097	22.134	0.008	0.008	0.000	0.000	0.000	0.000
164	A	91	ASN	0	0.109	0.022	22.151	0.019	0.019	0.000	0.000	0.000	0.000
165	A	91	ASN	0	-0.096	0.087	21.848	0.008	0.008	0.000	0.000	0.000	0.000
166	A	92	MET	0	0.130	-0.095	18.476	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	92	MET	0	-0.014	0.168	17.476	0.008	0.008	0.000	0.000	0.000	0.000
168	A	93	TYR	0	0.042	-0.089	16.408	0.009	0.009	0.000	0.000	0.000	0.000
169	A	93	TYR	0	-0.067	0.088	15.773	-0.023	-0.023	0.000	0.000	0.000	0.000
170	A	94	TYR	0	0.151	-0.089	12.957	-0.011	-0.011	0.000	0.000	0.000	0.000
171	A	94	TYR	0	-0.050	0.112	10.494	0.055	0.055	0.000	0.000	0.000	0.000
172	A	95	PHE	0	0.040	-0.082	11.206	0.000	0.000	0.000	0.000	0.000	0.000
173	A	95	PHE	0	-0.138	0.092	10.441	-0.063	-0.063	0.000	0.000	0.000	0.000
174	A	96	MET	0	0.163	-0.113	9.293	0.194	0.194	0.000	0.000	0.000	0.000
175	A	96	MET	0	-0.082	0.147	10.783	0.008	0.008	0.000	0.000	0.000	0.000
176	A	97	PRO	0	0.004	-0.134	4.891	-0.166	-0.166	0.000	0.000	0.000	0.000
177	A	98	ASP	0	0.038	-0.008	4.802	0.634	0.734	-0.002	-0.006	-0.092	0.000
178	A	98	ASP	-1	-0.862	-0.792	8.293	0.974	0.974	0.000	0.000	0.000	0.000
179	A	99	THR	0	-0.083	-0.164	7.142	-0.301	-0.301	0.000	0.000	0.000	0.000
180	A	99	THR	0	-0.041	0.063	10.447	-0.072	-0.072	0.000	0.000	0.000	0.000
181	A	100	ALA	0	0.062	-0.059	8.270	-0.151	-0.151	0.000	0.000	0.000	0.000
182	A	100	ALA	0	-0.029	0.103	8.203	-0.085	-0.085	0.000	0.000	0.000	0.000
183	A	101	MET	0	0.088	-0.114	9.453	-0.132	-0.132	0.000	0.000	0.000	0.000
184	A	101	MET	0	-0.112	0.100	12.744	0.015	0.015	0.000	0.000	0.000	0.000
185	A	102	ALA	0	0.074	-0.094	12.791	0.128	0.128	0.000	0.000	0.000	0.000
186	A	102	ALA	0	-0.059	0.092	16.129	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	103	ALA	0	0.075	-0.103	15.108	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	103	ALA	0	-0.088	0.114	15.512	0.013	0.013	0.000	0.000	0.000	0.000
189	A	104	ALA	0	0.054	-0.144	16.663	-0.028	-0.028	0.000	0.000	0.000	0.000
190	A	104	ALA	0	-0.068	0.120	19.372	-0.008	-0.008	0.000	0.000	0.000	0.000
191	A	105	GLY	0	-0.077	-0.130	20.216	0.012	0.012	0.000	0.000	0.000	0.000
192	A	106	GLY	0	0.019	0.002	23.256	-0.004	-0.004	0.000	0.000	0.000	0.000
193	A	107	LEU	0	0.062	-0.021	22.938	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	107	LEU	0	-0.069	0.099	24.168	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	108	PHE	0	0.015	-0.097	18.804	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	108	PHE	0	-0.078	0.085	17.222	0.012	0.012	0.000	0.000	0.000	0.000
197	A	109	GLU	0	0.128	-0.104	19.327	-0.028	-0.028	0.000	0.000	0.000	0.000
198	A	109	GLU	-1	-0.991	-0.835	19.223	0.472	0.472	0.000	0.000	0.000	0.000
199	A	110	ILE	0	0.017	-0.126	15.398	0.073	0.073	0.000	0.000	0.000	0.000
200	A	110	ILE	0	-0.111	0.086	13.454	-0.014	-0.014	0.000	0.000	0.000	0.000
201	A	111	ASP	0	0.036	-0.094	14.589	-0.074	-0.074	0.000	0.000	0.000	0.000
202	A	111	ASP	-1	-0.952	-0.847	12.672	1.033	1.033	0.000	0.000	0.000	0.000
203	A	112	GLY	0	0.041	-0.104	15.502	-0.043	-0.043	0.000	0.000	0.000	0.000
204	A	113	VAL	0	0.055	-0.011	18.825	-0.053	-0.053	0.000	0.000	0.000	0.000
205	A	113	VAL	0	-0.092	0.097	19.564	-0.006	-0.006	0.000	0.000	0.000	0.000
206	A	114	ILE	0	0.104	-0.092	19.680	0.045	0.045	0.000	0.000	0.000	0.000
207	A	114	ILE	0	-0.059	0.113	22.756	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	115	TYR	0	-0.002	-0.120	20.729	-0.031	-0.031	0.000	0.000	0.000	0.000
209	A	115	TYR	0	-0.048	0.094	18.021	-0.031	-0.031	0.000	0.000	0.000	0.000
210	A	116	PHE	0	0.121	-0.069	21.978	0.018	0.018	0.000	0.000	0.000	0.000
211	A	116	PHE	0	-0.073	0.084	24.923	-0.005	-0.005	0.000	0.000	0.000	0.000
212	A	117	PHE	0	0.027	-0.122	20.552	-0.010	-0.010	0.000	0.000	0.000	0.000
213	A	117	PHE	0	-0.088	0.124	16.813	0.018	0.018	0.000	0.000	0.000	0.000
214	A	118	GLY	0	0.060	-0.074	21.939	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	119	VAL	0	0.059	-0.018	22.763	0.017	0.017	0.000	0.000	0.000	0.000
216	A	119	VAL	0	-0.051	0.109	25.731	0.000	0.000	0.000	0.000	0.000	0.000
217	A	120	ASP	0	0.034	-0.128	23.200	-0.006	-0.006	0.000	0.000	0.000	0.000
218	A	120	ASP	-1	-0.884	-0.811	23.716	0.060	0.060	0.000	0.000	0.000	0.000
219	A	121	GLY	0	-0.024	-0.116	19.253	-0.023	-0.023	0.000	0.000	0.000	0.000
220	A	122	VAL	0	0.067	-0.012	19.111	0.025	0.025	0.000	0.000	0.000	0.000
221	A	122	VAL	0	-0.111	0.110	22.205	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	123	LYS	0	0.143	-0.087	19.820	0.006	0.006	0.000	0.000	0.000	0.000
223	A	123	LYS	1	0.687	0.975	18.852	-0.198	-0.198	0.000	0.000	0.000	0.000
224	A	124	ALA	0	0.074	-0.127	20.951	-0.023	-0.023	0.000	0.000	0.000	0.000
225	A	124	ALA	0	-0.073	0.130	24.888	0.001	0.001	0.000	0.000	0.000	0.000
226	A	125	PRO	0	-0.074	-0.136	24.019	0.018	0.018	0.000	0.000	0.000	0.000
227	A	126	GLY	0	0.002	0.017	26.049	0.003	0.003	0.000	0.000	0.000	0.000

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