FMO DATABASE

FMODB ID: Z7R9N

Calculation Name: 4U3Q-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4U3Q

Chain ID: A

ChEMBL ID:

UniProt ID: P29722

Base Structure: X-ray

Registration Date: 2025-07-11

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	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	192
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-745827.063688
FMO2-HF: Nuclear repulsion	705694.167143
FMO2-HF: Total energy	-40132.896545
FMO2-MP2: Total energy	-40247.490861

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:10:LYS)

Summations of interaction energy for fragment #1(A:10: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.
-11.293	-6.389	1.932	-3.356	-3.483	-0.013

Interaction energy analysis for fragmet #1(A:10:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.208 / q_NPA : 0.039

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	11	ALA	0	-0.099	0.068	4.658	-0.014	0.163	-0.001	-0.070	-0.106	0.000
5	A	12	LYS	0	0.072	-0.137	3.687	-2.528	-1.282	-0.002	-0.637	-0.607	0.003
6	A	12	LYS	1	0.903	1.116	4.240	-0.587	-0.525	-0.001	-0.006	-0.055	0.000
7	A	13	ALA	0	0.112	-0.117	3.524	-0.461	-0.256	0.016	0.014	-0.236	0.000
8	A	13	ALA	0	-0.058	0.140	2.915	-0.078	0.124	0.192	-0.212	-0.183	0.001
9	A	14	GLU	0	0.120	-0.104	4.133	0.327	0.467	-0.001	-0.065	-0.075	0.000
10	A	14	GLU	-1	-0.965	-0.827	4.752	-2.758	-2.648	-0.001	-0.026	-0.083	0.000
11	A	15	LYS	0	0.038	-0.095	6.044	0.125	0.125	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.844	1.045	7.397	-0.788	-0.788	0.000	0.000	0.000	0.000
13	A	16	VAL	0	0.045	-0.107	7.871	0.034	0.034	0.000	0.000	0.000	0.000
14	A	16	VAL	0	-0.062	0.104	8.354	0.019	0.019	0.000	0.000	0.000	0.000
15	A	17	GLU	0	0.130	-0.109	8.368	0.097	0.097	0.000	0.000	0.000	0.000
16	A	17	GLU	-1	-0.991	-0.827	8.201	-0.890	-0.890	0.000	0.000	0.000	0.000
17	A	18	CYS	0	0.012	-0.155	9.977	0.043	0.043	0.000	0.000	0.000	0.000
18	A	18	CYS	0	-0.147	0.075	9.762	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.104	-0.087	12.040	0.011	0.011	0.000	0.000	0.000	0.000
20	A	19	ALA	0	-0.079	0.109	13.318	0.014	0.014	0.000	0.000	0.000	0.000
21	A	20	LEU	0	0.000	-0.135	13.368	0.033	0.033	0.000	0.000	0.000	0.000
22	A	20	LEU	0	-0.067	0.121	12.448	0.003	0.003	0.000	0.000	0.000	0.000
23	A	21	LYS	0	0.120	-0.073	14.375	0.030	0.030	0.000	0.000	0.000	0.000
24	A	21	LYS	1	0.792	1.049	12.471	0.446	0.446	0.000	0.000	0.000	0.000
25	A	22	GLY	0	-0.085	-0.138	16.128	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	23	GLY	0	-0.048	-0.024	18.767	0.018	0.018	0.000	0.000	0.000	0.000
27	A	24	ILE	0	0.104	-0.006	20.328	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	24	ILE	0	-0.082	0.114	24.280	0.000	0.000	0.000	0.000	0.000	0.000
29	A	25	PHE	0	0.061	-0.107	21.814	0.006	0.006	0.000	0.000	0.000	0.000
30	A	25	PHE	0	-0.105	0.092	17.862	0.003	0.003	0.000	0.000	0.000	0.000
31	A	26	ARG	0	0.157	-0.084	23.097	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	26	ARG	1	0.744	0.976	27.409	0.000	0.000	0.000	0.000	0.000	0.000
33	A	27	GLY	0	-0.033	-0.120	26.319	0.008	0.008	0.000	0.000	0.000	0.000
34	A	28	THR	0	0.042	0.015	27.970	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	28	THR	0	-0.042	0.082	32.122	0.000	0.000	0.000	0.000	0.000	0.000
36	A	29	LEU	0	0.046	-0.094	28.496	0.006	0.006	0.000	0.000	0.000	0.000
37	A	29	LEU	0	-0.074	0.109	25.605	0.001	0.001	0.000	0.000	0.000	0.000
38	A	30	PRO	0	-0.007	-0.109	28.912	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	31	ALA	0	0.127	0.011	31.734	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	31	ALA	0	-0.077	0.114	34.453	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	32	ALA	0	0.078	-0.102	34.390	0.003	0.003	0.000	0.000	0.000	0.000
42	A	32	ALA	0	-0.098	0.089	35.324	0.000	0.000	0.000	0.000	0.000	0.000
43	A	33	ASP	0	0.075	-0.107	36.446	0.001	0.001	0.000	0.000	0.000	0.000
44	A	33	ASP	-1	-1.000	-0.855	39.123	0.015	0.015	0.000	0.000	0.000	0.000
45	A	34	CYS	0	0.019	-0.096	37.945	0.000	0.000	0.000	0.000	0.000	0.000
46	A	34	CYS	0	-0.140	0.075	39.970	0.001	0.001	0.000	0.000	0.000	0.000
47	A	35	PRO	0	0.008	-0.116	37.827	0.002	0.002	0.000	0.000	0.000	0.000
48	A	36	GLY	0	0.030	0.005	34.358	0.003	0.003	0.000	0.000	0.000	0.000
49	A	37	ILE	0	0.090	-0.025	32.798	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	37	ILE	0	-0.074	0.126	31.856	0.000	0.000	0.000	0.000	0.000	0.000
51	A	38	ASP	0	0.101	-0.098	31.198	0.004	0.004	0.000	0.000	0.000	0.000
52	A	38	ASP	-1	-0.909	-0.773	31.594	0.004	0.004	0.000	0.000	0.000	0.000
53	A	39	THR	0	-0.008	-0.098	27.996	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	39	THR	0	-0.032	0.074	26.153	0.000	0.000	0.000	0.000	0.000	0.000
55	A	40	THR	0	0.022	-0.085	26.356	0.006	0.006	0.000	0.000	0.000	0.000
56	A	40	THR	0	-0.057	0.058	25.949	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	41	VAL	0	0.061	-0.118	22.188	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	41	VAL	0	-0.061	0.132	20.358	0.001	0.001	0.000	0.000	0.000	0.000
59	A	42	THR	0	0.050	-0.090	21.919	0.006	0.006	0.000	0.000	0.000	0.000
60	A	42	THR	0	-0.039	0.067	22.237	0.002	0.002	0.000	0.000	0.000	0.000
61	A	43	PHE	0	0.079	-0.065	17.389	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	43	PHE	0	-0.088	0.095	16.320	0.005	0.005	0.000	0.000	0.000	0.000
63	A	44	ASN	0	0.168	-0.077	18.440	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	44	ASN	0	-0.116	0.064	20.386	0.010	0.010	0.000	0.000	0.000	0.000
65	A	45	ALA	0	0.133	-0.099	16.783	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	45	ALA	0	-0.061	0.109	17.522	0.001	0.001	0.000	0.000	0.000	0.000
67	A	46	ASP	0	-0.042	-0.157	16.784	-0.048	-0.048	0.000	0.000	0.000	0.000
68	A	46	ASP	-1	-0.834	-0.744	20.229	-0.176	-0.176	0.000	0.000	0.000	0.000
69	A	47	GLY	0	-0.014	-0.090	15.794	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	48	THR	0	0.034	0.004	16.689	0.009	0.009	0.000	0.000	0.000	0.000
71	A	48	THR	0	-0.073	0.042	20.743	0.011	0.011	0.000	0.000	0.000	0.000
72	A	49	ALA	0	0.094	-0.111	19.372	-0.008	-0.008	0.000	0.000	0.000	0.000
73	A	49	ALA	0	-0.083	0.106	19.085	0.001	0.001	0.000	0.000	0.000	0.000
74	A	50	GLN	0	0.098	-0.090	20.973	0.001	0.001	0.000	0.000	0.000	0.000
75	A	50	GLN	0	-0.131	0.081	24.876	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	51	LYS	0	0.091	-0.106	23.974	0.001	0.001	0.000	0.000	0.000	0.000
77	A	51	LYS	1	0.782	1.053	24.151	0.008	0.008	0.000	0.000	0.000	0.000
78	A	52	VAL	0	0.061	-0.106	25.732	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	52	VAL	0	-0.092	0.091	28.266	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	53	GLU	0	0.068	-0.118	29.120	0.004	0.004	0.000	0.000	0.000	0.000
81	A	53	GLU	-1	-0.910	-0.808	29.027	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	54	LEU	0	-0.047	-0.113	31.487	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	54	LEU	0	0.061	0.033	33.885	0.000	0.000	0.000	0.000	0.000	0.000
84	A	63	SER	0	0.051	0.011	39.130	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	63	SER	0	-0.068	0.061	38.080	0.001	0.001	0.000	0.000	0.000	0.000
86	A	64	PRO	0	-0.018	-0.106	34.845	0.001	0.001	0.000	0.000	0.000	0.000
87	A	65	LEU	0	0.079	-0.015	33.368	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	65	LEU	0	-0.038	0.138	32.739	0.000	0.000	0.000	0.000	0.000	0.000
89	A	66	THR	0	0.022	-0.083	30.247	0.002	0.002	0.000	0.000	0.000	0.000
90	A	66	THR	0	-0.064	0.043	29.524	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	67	TYR	0	0.047	-0.104	27.151	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	67	TYR	0	-0.095	0.110	26.407	0.000	0.000	0.000	0.000	0.000	0.000
93	A	68	ARG	0	0.106	-0.093	25.223	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	68	ARG	1	0.844	1.051	26.073	0.068	0.068	0.000	0.000	0.000	0.000
95	A	69	GLY	0	0.042	-0.078	22.493	0.006	0.006	0.000	0.000	0.000	0.000
96	A	70	THR	0	0.009	0.037	18.566	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	70	THR	0	-0.016	0.064	17.579	0.006	0.006	0.000	0.000	0.000	0.000
98	A	71	TRP	0	0.091	-0.082	15.838	0.024	0.024	0.000	0.000	0.000	0.000
99	A	71	TRP	0	-0.113	0.083	11.766	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	72	MET	0	0.064	-0.111	12.064	-0.042	-0.042	0.000	0.000	0.000	0.000
101	A	72	MET	0	-0.088	0.097	11.763	-0.016	-0.016	0.000	0.000	0.000	0.000
102	A	73	VAL	0	0.071	-0.119	8.518	0.079	0.079	0.000	0.000	0.000	0.000
103	A	73	VAL	0	-0.071	0.129	7.168	-0.007	-0.007	0.000	0.000	0.000	0.000
104	A	74	ARG	0	0.059	-0.074	7.683	-0.121	-0.121	0.000	0.000	0.000	0.000
105	A	74	ARG	1	0.747	1.001	8.617	-0.100	-0.100	0.000	0.000	0.000	0.000
106	A	75	GLU	0	0.158	-0.116	4.064	-0.064	0.022	-0.001	-0.021	-0.065	0.000
107	A	75	GLU	-1	-1.004	-0.819	2.264	-4.504	-1.983	1.732	-2.252	-2.000	-0.017
108	A	76	ASP	0	-0.039	-0.161	3.987	0.136	0.291	-0.001	-0.081	-0.073	0.000
109	A	76	ASP	-1	-0.823	-0.787	7.971	0.304	0.304	0.000	0.000	0.000	0.000
110	A	77	GLY	0	-0.061	-0.140	6.717	0.105	0.105	0.000	0.000	0.000	0.000
111	A	78	ILE	0	0.076	0.005	7.905	-0.084	-0.084	0.000	0.000	0.000	0.000
112	A	78	ILE	0	-0.073	0.098	10.919	-0.006	-0.006	0.000	0.000	0.000	0.000
113	A	79	VAL	0	0.020	-0.125	10.465	-0.033	-0.033	0.000	0.000	0.000	0.000
114	A	79	VAL	0	-0.075	0.107	11.510	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	80	GLU	0	0.119	-0.116	12.726	0.029	0.029	0.000	0.000	0.000	0.000
116	A	80	GLU	-1	-1.001	-0.847	13.719	-0.051	-0.051	0.000	0.000	0.000	0.000
117	A	81	LEU	0	0.106	-0.096	14.964	-0.037	-0.037	0.000	0.000	0.000	0.000
118	A	81	LEU	0	-0.132	0.104	17.947	0.001	0.001	0.000	0.000	0.000	0.000
119	A	82	SER	0	0.018	-0.087	18.081	0.020	0.020	0.000	0.000	0.000	0.000
120	A	82	SER	0	-0.040	0.076	18.320	0.000	0.000	0.000	0.000	0.000	0.000
121	A	83	LEU	0	0.051	-0.092	20.579	-0.016	-0.016	0.000	0.000	0.000	0.000
122	A	83	LEU	0	-0.065	0.089	22.370	0.001	0.001	0.000	0.000	0.000	0.000
123	A	84	VAL	0	-0.032	-0.113	23.845	0.005	0.005	0.000	0.000	0.000	0.000
124	A	84	VAL	0	0.065	0.044	25.835	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	94	GLU	0	0.150	-0.018	24.852	0.005	0.005	0.000	0.000	0.000	0.000
126	A	94	GLU	-1	-1.048	-0.854	24.374	-0.045	-0.045	0.000	0.000	0.000	0.000
127	A	95	LYS	0	0.037	-0.098	20.257	-0.012	-0.012	0.000	0.000	0.000	0.000
128	A	95	LYS	1	0.817	1.039	16.915	0.067	0.067	0.000	0.000	0.000	0.000
129	A	96	GLU	0	0.039	-0.144	20.082	0.014	0.014	0.000	0.000	0.000	0.000
130	A	96	GLU	-1	-0.870	-0.766	20.715	-0.007	-0.007	0.000	0.000	0.000	0.000
131	A	97	LEU	0	0.142	-0.098	16.660	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	97	LEU	0	-0.124	0.090	15.587	0.006	0.006	0.000	0.000	0.000	0.000
133	A	98	TYR	0	0.027	-0.119	15.590	0.008	0.008	0.000	0.000	0.000	0.000
134	A	98	TYR	0	-0.118	0.074	16.008	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	99	GLU	0	0.200	-0.099	13.886	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	99	GLU	-1	-0.988	-0.840	13.521	0.277	0.277	0.000	0.000	0.000	0.000
137	A	100	LEU	0	0.101	-0.111	13.251	-0.033	-0.033	0.000	0.000	0.000	0.000
138	A	100	LEU	0	-0.124	0.116	12.276	0.003	0.003	0.000	0.000	0.000	0.000
139	A	101	ILE	0	0.038	-0.081	14.118	0.063	0.063	0.000	0.000	0.000	0.000
140	A	101	ILE	0	-0.118	0.050	18.267	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	102	ASP	0	0.036	-0.099	16.184	0.048	0.048	0.000	0.000	0.000	0.000
142	A	102	ASP	-1	-0.890	-0.822	18.491	0.112	0.112	0.000	0.000	0.000	0.000
143	A	103	SER	0	0.058	-0.066	16.150	-0.012	-0.012	0.000	0.000	0.000	0.000
144	A	103	SER	0	-0.049	0.054	16.884	0.008	0.008	0.000	0.000	0.000	0.000
145	A	104	ASN	0	0.065	-0.068	17.183	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	104	ASN	0	-0.130	0.044	21.154	0.009	0.009	0.000	0.000	0.000	0.000
147	A	105	SER	0	0.071	-0.040	19.045	-0.020	-0.020	0.000	0.000	0.000	0.000
148	A	105	SER	0	-0.056	0.028	20.040	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	106	VAL	0	0.032	-0.102	17.888	0.022	0.022	0.000	0.000	0.000	0.000
150	A	106	VAL	0	-0.055	0.128	16.234	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	107	ARG	0	0.214	-0.073	18.104	-0.015	-0.015	0.000	0.000	0.000	0.000
152	A	107	ARG	1	0.782	1.043	17.811	-0.171	-0.171	0.000	0.000	0.000	0.000
153	A	108	TYR	0	0.099	-0.092	18.791	0.008	0.008	0.000	0.000	0.000	0.000
154	A	108	TYR	0	-0.067	0.118	21.743	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	109	MET	0	-0.003	-0.143	18.956	0.002	0.002	0.000	0.000	0.000	0.000
156	A	109	MET	0	-0.095	0.122	16.024	0.006	0.006	0.000	0.000	0.000	0.000
157	A	110	GLY	0	0.001	-0.090	20.366	0.004	0.004	0.000	0.000	0.000	0.000
158	A	111	ALA	0	0.127	0.003	20.873	0.000	0.000	0.000	0.000	0.000	0.000
159	A	111	ALA	0	-0.045	0.128	23.567	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	112	PRO	0	-0.074	-0.129	18.394	0.016	0.016	0.000	0.000	0.000	0.000
161	A	113	GLY	0	0.009	0.003	19.657	-0.006	-0.006	0.000	0.000	0.000	0.000
162	A	114	ALA	0	0.146	-0.017	21.107	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	114	ALA	0	-0.023	0.172	22.285	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	115	GLY	0	-0.072	-0.139	20.169	0.002	0.002	0.000	0.000	0.000	0.000
165	A	116	LYS	0	0.127	-0.001	20.985	0.019	0.019	0.000	0.000	0.000	0.000
166	A	116	LYS	1	0.744	1.053	25.479	-0.101	-0.101	0.000	0.000	0.000	0.000
167	A	117	PRO	0	0.034	-0.074	22.448	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	118	SER	0	0.048	0.011	24.217	-0.011	-0.011	0.000	0.000	0.000	0.000
169	A	118	SER	0	-0.030	0.097	27.362	0.000	0.000	0.000	0.000	0.000	0.000
170	A	119	LYS	0	0.194	-0.067	27.065	-0.010	-0.010	0.000	0.000	0.000	0.000
171	A	119	LYS	1	0.786	1.022	23.154	-0.109	-0.109	0.000	0.000	0.000	0.000
172	A	120	GLU	0	0.022	-0.138	26.810	0.006	0.006	0.000	0.000	0.000	0.000
173	A	120	GLU	-1	-0.946	-0.810	29.423	0.091	0.091	0.000	0.000	0.000	0.000
174	A	121	MET	0	0.090	-0.110	28.190	0.001	0.001	0.000	0.000	0.000	0.000
175	A	121	MET	0	-0.069	0.116	28.652	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	122	ALA	0	0.142	-0.102	24.075	-0.011	-0.011	0.000	0.000	0.000	0.000
177	A	122	ALA	0	-0.083	0.096	23.109	0.004	0.004	0.000	0.000	0.000	0.000
178	A	123	PRO	0	-0.051	-0.131	24.800	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	124	PHE	0	0.066	-0.002	26.303	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	124	PHE	0	-0.071	0.121	29.059	0.000	0.000	0.000	0.000	0.000	0.000
181	A	125	TYR	0	0.126	-0.069	24.525	-0.011	-0.011	0.000	0.000	0.000	0.000
182	A	125	TYR	0	-0.115	0.080	23.730	0.002	0.002	0.000	0.000	0.000	0.000
183	A	126	VAL	0	0.103	-0.095	22.708	0.001	0.001	0.000	0.000	0.000	0.000
184	A	126	VAL	0	-0.120	0.074	22.279	0.003	0.003	0.000	0.000	0.000	0.000
185	A	127	LEU	0	0.028	-0.122	22.305	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	127	LEU	0	-0.084	0.129	21.618	-0.003	-0.003	0.000	0.000	0.000	0.000
187	A	128	LYS	0	0.157	-0.092	21.961	0.004	0.004	0.000	0.000	0.000	0.000
188	A	128	LYS	1	0.855	1.075	24.428	-0.066	-0.066	0.000	0.000	0.000	0.000
189	A	129	LYS	0	0.150	-0.076	22.254	-0.008	-0.008	0.000	0.000	0.000	0.000
190	A	129	LYS	1	0.803	1.062	18.611	0.054	0.054	0.000	0.000	0.000	0.000
191	A	130	THR	0	-0.192	-0.181	23.151	0.003	0.003	0.000	0.000	0.000	0.000
192	A	130	THR	0	0.081	0.059	26.278	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:10:LYS)