FMO DATABASE

FMODB ID: J29Z9

Calculation Name: 4ACV-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4ACV

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2025-07-09

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	240
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1093774.41831
FMO2-HF: Nuclear repulsion	1041820.106015
FMO2-HF: Total energy	-51954.312294
FMO2-MP2: Total energy	-52099.237023

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:LYS)

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

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.
-2.654	0.587	0.045	-1.616	-1.669	0.005

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.172 / q_NPA : 0.045

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	SER	0	-0.063	0.087	4.388	0.096	0.339	0.000	-0.107	-0.136	0.000
5	A	4	LEU	0	0.080	-0.070	3.881	-3.201	-1.534	-0.006	-0.976	-0.684	0.005
6	A	4	LEU	0	-0.068	0.101	7.179	0.116	0.116	0.000	0.000	0.000	0.000
7	A	5	SER	0	0.097	-0.053	6.558	0.347	0.347	0.000	0.000	0.000	0.000
8	A	5	SER	0	-0.081	0.039	8.588	0.106	0.106	0.000	0.000	0.000	0.000
9	A	6	PHE	0	0.128	-0.073	8.905	0.035	0.035	0.000	0.000	0.000	0.000
10	A	6	PHE	0	-0.022	0.117	12.107	0.021	0.021	0.000	0.000	0.000	0.000
11	A	7	MET	0	0.136	-0.077	12.351	0.096	0.096	0.000	0.000	0.000	0.000
12	A	7	MET	0	-0.084	0.098	13.173	-0.012	-0.012	0.000	0.000	0.000	0.000
13	A	8	ARG	0	0.017	-0.096	11.521	0.152	0.152	0.000	0.000	0.000	0.000
14	A	8	ARG	1	0.870	1.068	10.751	0.867	0.867	0.000	0.000	0.000	0.000
15	A	9	VAL	0	0.081	-0.097	12.604	0.065	0.065	0.000	0.000	0.000	0.000
16	A	9	VAL	0	-0.056	0.103	11.535	-0.002	-0.002	0.000	0.000	0.000	0.000
17	A	10	LEU	0	0.058	-0.097	14.151	0.079	0.079	0.000	0.000	0.000	0.000
18	A	10	LEU	0	-0.107	0.076	16.559	0.002	0.002	0.000	0.000	0.000	0.000
19	A	11	GLU	0	0.180	-0.068	16.451	0.071	0.071	0.000	0.000	0.000	0.000
20	A	11	GLU	-1	-0.965	-0.848	16.389	-0.456	-0.456	0.000	0.000	0.000	0.000
21	A	12	ALA	0	0.079	-0.079	16.016	0.078	0.078	0.000	0.000	0.000	0.000
22	A	12	ALA	0	-0.082	0.102	15.197	-0.020	-0.020	0.000	0.000	0.000	0.000
23	A	13	VAL	0	0.055	-0.106	17.315	0.048	0.048	0.000	0.000	0.000	0.000
24	A	13	VAL	0	-0.092	0.092	17.946	0.003	0.003	0.000	0.000	0.000	0.000
25	A	14	ARG	0	0.118	-0.070	20.027	0.048	0.048	0.000	0.000	0.000	0.000
26	A	14	ARG	1	0.690	0.970	20.884	0.315	0.315	0.000	0.000	0.000	0.000
27	A	15	THR	0	0.023	-0.091	20.758	0.042	0.042	0.000	0.000	0.000	0.000
28	A	15	THR	0	-0.086	0.033	19.914	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	16	MET	0	0.100	-0.043	21.184	0.033	0.033	0.000	0.000	0.000	0.000
30	A	16	MET	0	-0.120	0.086	20.981	0.007	0.007	0.000	0.000	0.000	0.000
31	A	17	LEU	0	0.062	-0.104	22.732	0.027	0.027	0.000	0.000	0.000	0.000
32	A	17	LEU	0	-0.108	0.073	24.382	0.002	0.002	0.000	0.000	0.000	0.000
33	A	18	GLN	0	0.057	-0.104	25.268	0.026	0.026	0.000	0.000	0.000	0.000
34	A	18	GLN	0	-0.122	0.057	24.973	0.003	0.003	0.000	0.000	0.000	0.000
35	A	19	GLU	0	0.060	-0.080	25.357	0.026	0.026	0.000	0.000	0.000	0.000
36	A	19	GLU	-1	-0.917	-0.818	24.365	-0.282	-0.282	0.000	0.000	0.000	0.000
37	A	20	LYS	0	0.080	-0.096	26.151	0.018	0.018	0.000	0.000	0.000	0.000
38	A	20	LYS	1	0.779	1.005	24.675	0.225	0.225	0.000	0.000	0.000	0.000
39	A	21	GLY	0	-0.059	-0.138	27.291	0.013	0.013	0.000	0.000	0.000	0.000
40	A	22	GLY	0	-0.005	0.001	29.663	0.014	0.014	0.000	0.000	0.000	0.000
41	A	23	LEU	0	0.004	-0.027	29.696	0.014	0.014	0.000	0.000	0.000	0.000
42	A	23	LEU	0	-0.078	0.090	29.259	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	24	ASP	0	0.143	-0.094	28.423	-0.019	-0.019	0.000	0.000	0.000	0.000
44	A	24	ASP	-1	-0.958	-0.816	28.148	-0.231	-0.231	0.000	0.000	0.000	0.000
45	A	25	VAL	0	0.033	-0.120	26.446	0.017	0.017	0.000	0.000	0.000	0.000
46	A	25	VAL	0	-0.088	0.110	25.399	-0.002	-0.002	0.000	0.000	0.000	0.000
47	A	26	SER	0	0.077	-0.061	25.252	-0.026	-0.026	0.000	0.000	0.000	0.000
48	A	26	SER	0	-0.038	0.085	26.530	0.005	0.005	0.000	0.000	0.000	0.000
49	A	27	ILE	0	0.028	-0.100	20.908	0.024	0.024	0.000	0.000	0.000	0.000
50	A	27	ILE	0	-0.061	0.111	18.840	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	28	VAL	0	0.083	-0.115	21.185	-0.037	-0.037	0.000	0.000	0.000	0.000
52	A	28	VAL	0	-0.109	0.100	22.198	0.002	0.002	0.000	0.000	0.000	0.000
53	A	29	MET	0	0.190	-0.073	23.678	0.024	0.024	0.000	0.000	0.000	0.000
54	A	29	MET	0	-0.110	0.118	24.512	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	30	ARG	0	0.049	-0.141	25.707	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	30	ARG	1	0.854	1.039	27.589	0.218	0.218	0.000	0.000	0.000	0.000
57	A	31	ASN	0	0.148	-0.066	29.202	0.000	0.000	0.000	0.000	0.000	0.000
58	A	31	ASN	0	-0.156	0.046	30.957	0.001	0.001	0.000	0.000	0.000	0.000
59	A	32	GLN	0	0.083	-0.071	31.664	0.005	0.005	0.000	0.000	0.000	0.000
60	A	32	GLN	0	-0.101	0.085	35.063	-0.002	-0.002	0.000	0.000	0.000	0.000
61	A	33	VAL	0	0.012	-0.152	33.949	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	33	VAL	0	-0.046	0.140	32.677	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	34	GLU	0	0.067	-0.124	35.554	0.004	0.004	0.000	0.000	0.000	0.000
64	A	34	GLU	-1	-0.940	-0.795	38.417	-0.111	-0.111	0.000	0.000	0.000	0.000
65	A	35	MET	0	0.056	-0.129	37.503	0.008	0.008	0.000	0.000	0.000	0.000
66	A	35	MET	0	-0.077	0.108	37.894	0.002	0.002	0.000	0.000	0.000	0.000
67	A	36	PRO	0	0.002	-0.102	36.568	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	37	THR	0	-0.021	0.040	33.005	0.001	0.001	0.000	0.000	0.000	0.000
69	A	37	THR	0	-0.029	0.046	31.691	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	38	THR	0	0.050	-0.094	30.061	0.008	0.008	0.000	0.000	0.000	0.000
71	A	38	THR	0	-0.024	0.089	28.393	0.001	0.001	0.000	0.000	0.000	0.000
72	A	39	MET	0	0.071	-0.101	26.559	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	39	MET	0	-0.129	0.081	26.476	0.001	0.001	0.000	0.000	0.000	0.000
74	A	40	ILE	0	0.073	-0.076	22.389	0.021	0.021	0.000	0.000	0.000	0.000
75	A	40	ILE	0	-0.050	0.094	20.759	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	41	GLU	0	0.147	-0.096	22.396	-0.016	-0.016	0.000	0.000	0.000	0.000
77	A	41	GLU	-1	-0.929	-0.767	23.253	-0.226	-0.226	0.000	0.000	0.000	0.000
78	A	42	MET	0	0.110	-0.098	17.949	0.019	0.019	0.000	0.000	0.000	0.000
79	A	42	MET	0	-0.119	0.105	15.632	-0.014	-0.014	0.000	0.000	0.000	0.000
80	A	43	ILE	0	0.024	-0.086	19.022	0.017	0.017	0.000	0.000	0.000	0.000
81	A	43	ILE	0	-0.141	0.045	20.640	0.011	0.011	0.000	0.000	0.000	0.000
82	A	44	ASP	0	0.001	-0.094	16.791	0.012	0.012	0.000	0.000	0.000	0.000
83	A	44	ASP	-1	-0.852	-0.813	16.981	-0.307	-0.307	0.000	0.000	0.000	0.000
84	A	45	GLN	0	0.137	-0.088	12.502	-0.009	-0.009	0.000	0.000	0.000	0.000
85	A	45	GLN	0	-0.120	0.063	8.451	0.103	0.103	0.000	0.000	0.000	0.000
86	A	46	GLU	0	0.081	-0.095	12.412	0.029	0.029	0.000	0.000	0.000	0.000
87	A	46	GLU	-1	-0.975	-0.851	13.164	-0.175	-0.175	0.000	0.000	0.000	0.000
88	A	47	GLU	0	0.064	-0.108	8.890	-0.167	-0.167	0.000	0.000	0.000	0.000
89	A	47	GLU	-1	-0.866	-0.772	5.765	-0.411	-0.411	0.000	0.000	0.000	0.000
90	A	48	GLU	0	0.093	-0.051	10.095	0.113	0.113	0.000	0.000	0.000	0.000
91	A	48	GLU	-1	-0.918	-0.842	12.932	-0.208	-0.208	0.000	0.000	0.000	0.000
92	A	49	GLU	0	0.145	-0.035	11.208	0.031	0.031	0.000	0.000	0.000	0.000
93	A	49	GLU	-1	-0.954	-0.846	12.190	0.234	0.234	0.000	0.000	0.000	0.000
94	A	50	SER	0	-0.052	-0.099	12.386	-0.055	-0.055	0.000	0.000	0.000	0.000
95	A	50	SER	0	-0.070	0.035	12.409	0.046	0.046	0.000	0.000	0.000	0.000
96	A	51	GLN	0	0.014	-0.142	9.508	0.176	0.176	0.000	0.000	0.000	0.000
97	A	51	GLN	0	-0.137	0.070	9.986	0.034	0.034	0.000	0.000	0.000	0.000
98	A	52	THR	0	0.047	-0.112	5.951	0.059	0.059	0.000	0.000	0.000	0.000
99	A	52	THR	0	-0.057	0.053	6.984	0.062	0.062	0.000	0.000	0.000	0.000
100	A	53	ALA	0	0.109	-0.060	5.765	0.393	0.393	0.000	0.000	0.000	0.000
101	A	53	ALA	0	-0.067	0.109	9.727	-0.022	-0.022	0.000	0.000	0.000	0.000
102	A	54	TRP	0	0.070	-0.076	6.548	-0.162	-0.162	0.000	0.000	0.000	0.000
103	A	54	TRP	0	-0.080	0.086	8.043	0.011	0.011	0.000	0.000	0.000	0.000
104	A	55	LYS	0	0.108	-0.085	7.624	-0.218	-0.218	0.000	0.000	0.000	0.000
105	A	55	LYS	1	0.849	1.041	11.166	0.269	0.269	0.000	0.000	0.000	0.000
106	A	56	GLU	0	0.120	-0.077	9.614	0.159	0.159	0.000	0.000	0.000	0.000
107	A	56	GLU	-1	-0.769	-0.721	6.467	-2.451	-2.451	0.000	0.000	0.000	0.000
108	A	57	LYS	0	0.056	-0.096	10.600	0.013	0.013	0.000	0.000	0.000	0.000
109	A	57	LYS	1	0.711	0.983	14.532	0.239	0.239	0.000	0.000	0.000	0.000
110	A	58	TYR	0	0.044	-0.086	13.146	-0.035	-0.035	0.000	0.000	0.000	0.000
111	A	58	TYR	0	-0.099	0.038	8.299	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	59	ARG	0	0.135	-0.087	14.888	0.026	0.026	0.000	0.000	0.000	0.000
113	A	59	ARG	1	0.694	0.978	17.060	0.292	0.292	0.000	0.000	0.000	0.000
114	A	60	PHE	0	0.080	-0.079	18.529	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	60	PHE	0	-0.079	0.073	17.986	-0.010	-0.010	0.000	0.000	0.000	0.000
116	A	61	ALA	0	0.104	-0.114	20.500	0.014	0.014	0.000	0.000	0.000	0.000
117	A	61	ALA	0	-0.087	0.110	24.808	0.006	0.006	0.000	0.000	0.000	0.000
118	A	62	ILE	0	0.041	-0.118	24.073	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	62	ILE	0	-0.043	0.133	23.775	0.001	0.001	0.000	0.000	0.000	0.000
120	A	63	HIS	0	0.069	-0.091	26.184	0.015	0.015	0.000	0.000	0.000	0.000
121	A	63	HIS	1	0.710	0.946	26.650	0.210	0.210	0.000	0.000	0.000	0.000
122	A	64	HIS	0	0.096	-0.070	29.216	-0.013	-0.013	0.000	0.000	0.000	0.000
123	A	64	HIS	0	-0.057	0.089	31.263	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	65	TYR	0	0.047	-0.112	32.163	0.007	0.007	0.000	0.000	0.000	0.000
125	A	65	TYR	0	-0.107	0.055	31.471	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	66	THR	0	0.061	-0.066	35.337	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	66	THR	0	-0.037	0.068	36.666	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	67	ASN	0	0.134	-0.049	38.711	0.000	0.000	0.000	0.000	0.000	0.000
129	A	67	ASN	0	-0.086	0.067	42.439	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	68	GLU	0	0.017	-0.129	41.973	0.005	0.005	0.000	0.000	0.000	0.000
131	A	68	GLU	-1	-0.879	-0.803	41.875	-0.106	-0.106	0.000	0.000	0.000	0.000
132	A	69	GLN	0	0.074	-0.096	40.592	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	69	GLN	0	-0.095	0.090	41.466	0.000	0.000	0.000	0.000	0.000	0.000
134	A	70	ASP	0	0.081	-0.104	38.366	0.006	0.006	0.000	0.000	0.000	0.000
135	A	70	ASP	-1	-0.878	-0.766	36.785	-0.137	-0.137	0.000	0.000	0.000	0.000
136	A	71	LEU	0	0.128	-0.100	36.935	-0.010	-0.010	0.000	0.000	0.000	0.000
137	A	71	LEU	0	-0.081	0.099	37.794	0.002	0.002	0.000	0.000	0.000	0.000
138	A	72	ALA	0	0.085	-0.098	36.436	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	72	ALA	0	-0.080	0.109	38.679	0.001	0.001	0.000	0.000	0.000	0.000
140	A	73	GLY	0	0.050	-0.090	34.734	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	74	VAL	0	0.071	0.000	32.294	-0.014	-0.014	0.000	0.000	0.000	0.000
142	A	74	VAL	0	-0.096	0.086	32.011	0.000	0.000	0.000	0.000	0.000	0.000
143	A	75	GLU	0	0.106	-0.108	31.508	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	75	GLU	-1	-1.001	-0.843	33.931	-0.122	-0.122	0.000	0.000	0.000	0.000
145	A	76	MET	0	0.130	-0.078	32.053	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	76	MET	0	-0.099	0.099	31.717	0.003	0.003	0.000	0.000	0.000	0.000
147	A	77	ILE	0	0.064	-0.111	28.835	-0.008	-0.008	0.000	0.000	0.000	0.000
148	A	77	ILE	0	-0.088	0.098	27.249	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	78	ASP	0	0.066	-0.088	27.389	-0.025	-0.025	0.000	0.000	0.000	0.000
150	A	78	ASP	-1	-0.855	-0.790	28.851	-0.191	-0.191	0.000	0.000	0.000	0.000
151	A	79	THR	0	0.018	-0.105	27.380	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	79	THR	0	-0.058	0.060	30.077	0.005	0.005	0.000	0.000	0.000	0.000
153	A	80	LEU	0	0.030	-0.100	27.005	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	80	LEU	0	-0.063	0.101	26.451	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	81	ILE	0	0.108	-0.100	23.334	-0.017	-0.017	0.000	0.000	0.000	0.000
156	A	81	ILE	0	-0.117	0.092	22.105	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	82	GLN	0	0.060	-0.103	22.845	-0.033	-0.033	0.000	0.000	0.000	0.000
158	A	82	GLN	0	-0.129	0.055	25.436	0.006	0.006	0.000	0.000	0.000	0.000
159	A	83	MET	0	-0.020	-0.121	24.527	0.004	0.004	0.000	0.000	0.000	0.000
160	A	83	MET	0	-0.064	0.104	25.546	0.003	0.003	0.000	0.000	0.000	0.000
161	A	84	GLY	0	-0.009	-0.094	20.730	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	85	PHE	0	0.057	-0.004	18.939	0.033	0.033	0.000	0.000	0.000	0.000
163	A	85	PHE	0	-0.061	0.086	15.349	-0.008	-0.008	0.000	0.000	0.000	0.000
164	A	86	ILE	0	0.053	-0.112	16.812	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	86	ILE	0	-0.060	0.115	16.099	0.004	0.004	0.000	0.000	0.000	0.000
166	A	87	LEU	0	0.036	-0.124	12.432	0.008	0.008	0.000	0.000	0.000	0.000
167	A	87	LEU	0	-0.028	0.119	11.301	-0.050	-0.050	0.000	0.000	0.000	0.000
168	A	88	PRO	0	-0.034	-0.127	9.382	0.081	0.081	0.000	0.000	0.000	0.000
169	A	89	GLU	0	0.147	0.026	10.164	-0.143	-0.143	0.000	0.000	0.000	0.000
170	A	89	GLU	-1	-0.900	-0.787	10.988	-0.438	-0.438	0.000	0.000	0.000	0.000
171	A	90	GLY	0	-0.051	-0.136	6.935	-0.126	-0.126	0.000	0.000	0.000	0.000
172	A	91	TYR	0	0.072	-0.004	6.952	-0.150	-0.150	0.000	0.000	0.000	0.000
173	A	91	TYR	0	-0.121	0.056	3.138	0.399	0.973	0.005	-0.271	-0.308	0.000
174	A	92	LYS	0	0.053	-0.111	8.777	0.122	0.122	0.000	0.000	0.000	0.000
175	A	92	LYS	1	0.769	1.008	11.055	0.520	0.520	0.000	0.000	0.000	0.000
176	A	93	LEU	0	0.197	-0.095	12.222	-0.067	-0.067	0.000	0.000	0.000	0.000
177	A	93	LEU	0	-0.109	0.129	15.383	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	94	VAL	0	0.010	-0.104	14.855	0.050	0.050	0.000	0.000	0.000	0.000
179	A	94	VAL	0	-0.146	0.067	13.708	0.010	0.010	0.000	0.000	0.000	0.000
180	A	95	ALA	0	0.109	-0.080	16.338	0.052	0.052	0.000	0.000	0.000	0.000
181	A	95	ALA	0	-0.089	0.062	18.606	0.007	0.007	0.000	0.000	0.000	0.000
182	A	96	VAL	0	0.046	-0.127	18.250	-0.057	-0.057	0.000	0.000	0.000	0.000
183	A	96	VAL	0	0.005	0.151	19.790	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	97	ARG	0	0.030	-0.068	21.045	0.027	0.027	0.000	0.000	0.000	0.000
185	A	97	ARG	1	0.778	0.989	18.816	0.249	0.249	0.000	0.000	0.000	0.000
186	A	98	HIS	0	0.167	-0.062	23.168	-0.025	-0.025	0.000	0.000	0.000	0.000
187	A	98	HIS	1	0.723	0.983	27.283	0.191	0.191	0.000	0.000	0.000	0.000
188	A	99	CYS	0	0.021	-0.148	23.296	0.016	0.016	0.000	0.000	0.000	0.000
189	A	99	CYS	0	-0.080	0.125	21.837	0.005	0.005	0.000	0.000	0.000	0.000
190	A	100	GLY	0	0.057	-0.069	24.760	-0.010	-0.010	0.000	0.000	0.000	0.000
191	A	101	LYS	0	0.035	-0.003	26.283	0.007	0.007	0.000	0.000	0.000	0.000
192	A	101	LYS	1	0.879	1.056	28.634	0.137	0.137	0.000	0.000	0.000	0.000
193	A	102	GLN	0	0.085	-0.050	28.841	-0.016	-0.016	0.000	0.000	0.000	0.000
194	A	102	GLN	0	-0.079	0.082	27.014	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	103	ASN	0	0.027	-0.091	31.048	0.013	0.013	0.000	0.000	0.000	0.000
196	A	103	ASN	0	-0.094	0.029	32.520	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	104	LEU	0	0.186	-0.051	33.707	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	104	LEU	0	-0.093	0.104	36.427	0.000	0.000	0.000	0.000	0.000	0.000
199	A	105	VAL	0	0.001	-0.092	36.579	0.007	0.007	0.000	0.000	0.000	0.000
200	A	105	VAL	0	-0.078	0.089	36.303	0.001	0.001	0.000	0.000	0.000	0.000
201	A	106	LYS	0	0.153	-0.070	38.781	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	106	LYS	1	0.795	1.031	42.553	0.090	0.090	0.000	0.000	0.000	0.000
203	A	107	GLU	0	0.052	-0.116	38.084	0.005	0.005	0.000	0.000	0.000	0.000
204	A	107	GLU	-1	-0.885	-0.768	35.107	-0.141	-0.141	0.000	0.000	0.000	0.000
205	A	108	ASN	0	0.133	-0.044	39.618	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	108	ASN	0	-0.163	0.023	38.678	0.005	0.005	0.000	0.000	0.000	0.000
207	A	109	THR	0	-0.073	-0.107	41.857	0.005	0.005	0.000	0.000	0.000	0.000
208	A	109	THR	0	-0.009	0.056	43.414	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	110	LEU	0	0.096	-0.094	39.458	0.006	0.006	0.000	0.000	0.000	0.000
210	A	110	LEU	0	-0.027	0.127	37.515	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	111	ILE	0	0.055	-0.125	39.748	0.003	0.003	0.000	0.000	0.000	0.000
212	A	111	ILE	0	-0.089	0.121	38.374	0.001	0.001	0.000	0.000	0.000	0.000
213	A	112	HIS	0	0.118	-0.060	35.682	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	112	HIS	0	-0.123	0.058	32.489	-0.011	-0.011	0.000	0.000	0.000	0.000
215	A	113	ALA	0	0.124	-0.109	33.854	0.008	0.008	0.000	0.000	0.000	0.000
216	A	113	ALA	0	-0.064	0.122	33.537	0.000	0.000	0.000	0.000	0.000	0.000
217	A	114	LYS	0	0.080	-0.074	29.873	-0.010	-0.010	0.000	0.000	0.000	0.000
218	A	114	LYS	1	0.722	0.974	25.879	0.217	0.217	0.000	0.000	0.000	0.000
219	A	115	THR	0	0.020	-0.086	28.645	0.013	0.013	0.000	0.000	0.000	0.000
220	A	115	THR	0	-0.045	0.080	27.766	0.004	0.004	0.000	0.000	0.000	0.000
221	A	116	SER	0	0.058	-0.074	24.904	-0.021	-0.021	0.000	0.000	0.000	0.000
222	A	116	SER	0	-0.052	0.035	24.798	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	117	PHE	0	0.058	-0.090	22.381	0.032	0.032	0.000	0.000	0.000	0.000
224	A	117	PHE	0	-0.025	0.112	21.727	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	118	GLU	0	0.126	-0.068	19.242	-0.018	-0.018	0.000	0.000	0.000	0.000
226	A	118	GLU	-1	-0.852	-0.797	18.088	-0.248	-0.248	0.000	0.000	0.000	0.000
227	A	119	VAL	0	-0.018	-0.121	17.241	0.051	0.051	0.000	0.000	0.000	0.000
228	A	119	VAL	0	-0.040	0.123	15.290	-0.008	-0.008	0.000	0.000	0.000	0.000
229	A	120	SER	0	0.064	-0.065	14.713	-0.050	-0.050	0.000	0.000	0.000	0.000
230	A	120	SER	0	-0.061	0.045	15.262	0.040	0.040	0.000	0.000	0.000	0.000
231	A	121	ILE	0	0.077	-0.071	11.746	0.114	0.114	0.000	0.000	0.000	0.000
232	A	121	ILE	0	-0.075	0.092	9.693	-0.017	-0.017	0.000	0.000	0.000	0.000
233	A	122	CYS	0	0.104	-0.098	9.367	-0.020	-0.020	0.000	0.000	0.000	0.000
234	A	122	CYS	0	-0.150	0.079	10.403	0.070	0.070	0.000	0.000	0.000	0.000
235	A	123	ARG	0	0.041	-0.078	5.612	-0.007	-0.007	0.000	0.000	0.000	0.000
236	A	123	ARG	1	0.695	0.950	3.017	0.196	0.953	0.046	-0.262	-0.541	0.000
237	A	124	GLU	0	0.086	-0.103	6.969	0.203	0.203	0.000	0.000	0.000	0.000
238	A	124	GLU	-1	-0.961	-0.824	7.130	-0.323	-0.323	0.000	0.000	0.000	0.000
239	A	125	LEU	0	-0.109	-0.142	5.501	0.176	0.176	0.000	0.000	0.000	0.000
240	A	125	LEU	0	0.067	0.035	5.531	-0.024	-0.024	0.000	0.000	0.000	0.000

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