FMO DATABASE

FMODB ID: NZV9Q

Calculation Name: 4E5X-G-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4E5X

Chain ID: G

ChEMBL ID:

UniProt ID: P61769

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-764241.06078
FMO2-HF: Nuclear repulsion	721592.898484
FMO2-HF: Total energy	-42648.162296
FMO2-MP2: Total energy	-42767.867638

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(G:2:LYS)

Summations of interaction energy for fragment #1(G: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.
-1.15	0.529	-0.007	-0.861	-0.81	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.220 / q_NPA : 0.052

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	G	3	LYS	1	0.848	1.070	4.607	-0.216	0.050	-0.001	-0.107	-0.158	0.000
5	G	4	VAL	0	0.022	-0.123	3.633	-1.538	-0.125	-0.006	-0.754	-0.652	0.001
6	G	4	VAL	0	-0.036	0.115	5.207	-0.025	-0.025	0.000	0.000	0.000	0.000
7	G	5	GLU	0	0.055	-0.114	6.389	-0.009	-0.009	0.000	0.000	0.000	0.000
8	G	5	GLU	-1	-1.017	-0.845	8.591	0.517	0.517	0.000	0.000	0.000	0.000
9	G	6	PHE	0	0.003	-0.112	9.389	0.012	0.012	0.000	0.000	0.000	0.000
10	G	6	PHE	0	-0.125	0.066	10.026	-0.023	-0.023	0.000	0.000	0.000	0.000
11	G	7	LYS	0	0.083	-0.122	11.819	0.045	0.045	0.000	0.000	0.000	0.000
12	G	7	LYS	1	0.947	1.133	12.507	-0.132	-0.132	0.000	0.000	0.000	0.000
13	G	8	GLU	0	0.092	-0.154	14.793	-0.036	-0.036	0.000	0.000	0.000	0.000
14	G	8	GLU	-1	-0.933	-0.742	18.965	-0.009	-0.009	0.000	0.000	0.000	0.000
15	G	9	PRO	0	-0.083	-0.125	18.207	0.002	0.002	0.000	0.000	0.000	0.000
16	G	10	ALA	0	0.181	0.027	19.874	0.008	0.008	0.000	0.000	0.000	0.000
17	G	10	ALA	0	-0.085	0.114	22.404	0.001	0.001	0.000	0.000	0.000	0.000
18	G	11	CYS	0	-0.002	-0.185	22.990	-0.007	-0.007	0.000	0.000	0.000	0.000
19	G	11	CYS	0	-0.132	0.245	22.967	-0.004	-0.004	0.000	0.000	0.000	0.000
20	G	12	ASN	0	0.161	-0.037	25.962	0.006	0.006	0.000	0.000	0.000	0.000
21	G	12	ASN	0	-0.111	0.067	29.261	0.002	0.002	0.000	0.000	0.000	0.000
22	G	13	VAL	0	0.066	-0.131	29.658	-0.005	-0.005	0.000	0.000	0.000	0.000
23	G	13	VAL	0	-0.071	0.135	30.845	0.000	0.000	0.000	0.000	0.000	0.000
24	G	14	THR	0	-0.037	-0.091	32.481	0.004	0.004	0.000	0.000	0.000	0.000
25	G	14	THR	0	-0.071	0.053	33.638	0.000	0.000	0.000	0.000	0.000	0.000
26	G	15	PHE	0	0.098	-0.092	35.583	-0.003	-0.003	0.000	0.000	0.000	0.000
27	G	15	PHE	0	-0.032	0.111	36.294	0.000	0.000	0.000	0.000	0.000	0.000
28	G	16	LYS	0	0.138	-0.078	39.026	0.002	0.002	0.000	0.000	0.000	0.000
29	G	16	LYS	1	0.861	1.060	40.445	0.025	0.025	0.000	0.000	0.000	0.000
30	G	17	SER	0	0.106	-0.052	41.748	-0.002	-0.002	0.000	0.000	0.000	0.000
31	G	17	SER	0	-0.013	0.081	46.266	0.000	0.000	0.000	0.000	0.000	0.000
32	G	18	GLU	0	0.019	-0.146	44.922	0.001	0.001	0.000	0.000	0.000	0.000
33	G	18	GLU	-1	-1.034	-0.843	43.578	-0.030	-0.030	0.000	0.000	0.000	0.000
34	G	19	ALA	0	0.065	-0.113	46.127	0.000	0.000	0.000	0.000	0.000	0.000
35	G	19	ALA	0	-0.044	0.126	48.019	0.000	0.000	0.000	0.000	0.000	0.000
36	G	20	ASN	0	-0.029	-0.086	49.140	0.000	0.000	0.000	0.000	0.000	0.000
37	G	20	ASN	0	-0.052	0.098	51.047	0.001	0.001	0.000	0.000	0.000	0.000
38	G	21	GLU	0	0.132	-0.107	45.807	0.001	0.001	0.000	0.000	0.000	0.000
39	G	21	GLU	-1	-0.873	-0.802	44.857	-0.026	-0.026	0.000	0.000	0.000	0.000
40	G	22	CYS	0	0.204	-0.088	43.210	0.001	0.001	0.000	0.000	0.000	0.000
41	G	22	CYS	0	-0.324	0.177	41.564	-0.001	-0.001	0.000	0.000	0.000	0.000
42	G	23	THR	0	0.013	-0.106	40.264	-0.002	-0.002	0.000	0.000	0.000	0.000
43	G	23	THR	0	-0.076	0.073	39.677	-0.001	-0.001	0.000	0.000	0.000	0.000
44	G	24	THR	0	-0.030	-0.068	36.586	0.003	0.003	0.000	0.000	0.000	0.000
45	G	24	THR	0	-0.025	0.056	35.755	-0.001	-0.001	0.000	0.000	0.000	0.000
46	G	25	LEU	0	0.172	-0.111	33.565	-0.003	-0.003	0.000	0.000	0.000	0.000
47	G	25	LEU	0	-0.164	0.099	32.002	0.000	0.000	0.000	0.000	0.000	0.000
48	G	26	ILE	0	0.091	-0.088	29.875	0.005	0.005	0.000	0.000	0.000	0.000
49	G	26	ILE	0	-0.064	0.115	27.844	-0.001	-0.001	0.000	0.000	0.000	0.000
50	G	27	LYS	0	0.174	-0.077	27.821	-0.008	-0.008	0.000	0.000	0.000	0.000
51	G	27	LYS	1	0.822	1.067	27.334	0.039	0.039	0.000	0.000	0.000	0.000
52	G	28	CYS	0	-0.012	-0.149	23.787	0.009	0.009	0.000	0.000	0.000	0.000
53	G	29	THR	0	-0.015	-0.089	21.621	-0.009	-0.009	0.000	0.000	0.000	0.000
54	G	29	THR	0	-0.003	0.085	21.683	0.004	0.004	0.000	0.000	0.000	0.000
55	G	30	THR	0	0.082	-0.054	17.380	0.011	0.011	0.000	0.000	0.000	0.000
56	G	30	THR	0	-0.044	0.048	16.124	-0.015	-0.015	0.000	0.000	0.000	0.000
57	G	31	GLU	0	-0.005	-0.126	15.528	-0.008	-0.008	0.000	0.000	0.000	0.000
58	G	31	GLU	-1	-0.878	-0.785	14.222	-0.030	-0.030	0.000	0.000	0.000	0.000
59	G	32	HIS	0	0.009	-0.079	12.452	0.004	0.004	0.000	0.000	0.000	0.000
60	G	32	HIS	0	-0.088	0.056	10.750	0.016	0.016	0.000	0.000	0.000	0.000
61	G	33	GLU	0	0.202	-0.057	12.097	0.037	0.037	0.000	0.000	0.000	0.000
62	G	33	GLU	-1	-1.044	-0.876	11.581	-0.403	-0.403	0.000	0.000	0.000	0.000
63	G	34	LYS	0	0.069	-0.073	13.567	0.028	0.028	0.000	0.000	0.000	0.000
64	G	34	LYS	1	0.829	1.020	15.265	0.276	0.276	0.000	0.000	0.000	0.000
65	G	35	LEU	0	0.036	-0.114	15.956	-0.030	-0.030	0.000	0.000	0.000	0.000
66	G	35	LEU	0	-0.020	0.145	18.169	0.001	0.001	0.000	0.000	0.000	0.000
67	G	36	ILE	0	0.032	-0.131	18.562	0.007	0.007	0.000	0.000	0.000	0.000
68	G	36	ILE	0	-0.129	0.072	19.726	-0.003	-0.003	0.000	0.000	0.000	0.000
69	G	37	ILE	0	0.128	-0.107	21.442	-0.006	-0.006	0.000	0.000	0.000	0.000
70	G	37	ILE	0	-0.050	0.134	23.742	0.001	0.001	0.000	0.000	0.000	0.000
71	G	38	ARG	0	0.042	-0.102	24.486	-0.001	-0.001	0.000	0.000	0.000	0.000
72	G	38	ARG	1	0.855	1.074	21.267	0.143	0.143	0.000	0.000	0.000	0.000
73	G	39	HIS	0	0.184	-0.067	26.787	0.003	0.003	0.000	0.000	0.000	0.000
74	G	39	HIS	0	-0.135	0.051	29.955	0.003	0.003	0.000	0.000	0.000	0.000
75	G	40	LYS	0	0.037	-0.051	30.356	-0.001	-0.001	0.000	0.000	0.000	0.000
76	G	40	LYS	1	0.728	0.969	34.092	0.042	0.042	0.000	0.000	0.000	0.000
77	G	41	ASP	0	0.056	-0.113	31.858	-0.005	-0.005	0.000	0.000	0.000	0.000
78	G	41	ASP	-1	-0.893	-0.811	34.305	-0.059	-0.059	0.000	0.000	0.000	0.000
79	G	42	LYS	0	0.051	-0.101	31.257	-0.004	-0.004	0.000	0.000	0.000	0.000
80	G	42	LYS	1	0.824	1.053	31.436	0.057	0.057	0.000	0.000	0.000	0.000
81	G	43	ILE	0	0.093	-0.126	27.131	0.000	0.000	0.000	0.000	0.000	0.000
82	G	43	ILE	0	-0.080	0.105	25.188	-0.004	-0.004	0.000	0.000	0.000	0.000
83	G	44	GLY	0	-0.016	-0.095	26.001	0.004	0.004	0.000	0.000	0.000	0.000
84	G	45	LYS	0	0.071	-0.006	22.636	-0.004	-0.004	0.000	0.000	0.000	0.000
85	G	45	LYS	1	0.866	1.065	19.881	0.159	0.159	0.000	0.000	0.000	0.000
86	G	46	TYR	0	0.068	-0.063	22.669	-0.005	-0.005	0.000	0.000	0.000	0.000
87	G	46	TYR	0	-0.078	0.083	22.275	-0.001	-0.001	0.000	0.000	0.000	0.000
88	G	47	ALA	0	0.166	-0.098	25.290	0.003	0.003	0.000	0.000	0.000	0.000
89	G	47	ALA	0	-0.070	0.088	28.897	0.002	0.002	0.000	0.000	0.000	0.000
90	G	48	VAL	0	-0.010	-0.120	28.238	-0.005	-0.005	0.000	0.000	0.000	0.000
91	G	48	VAL	0	-0.075	0.126	28.059	0.000	0.000	0.000	0.000	0.000	0.000
92	G	49	TYR	0	0.157	-0.098	30.519	0.004	0.004	0.000	0.000	0.000	0.000
93	G	49	TYR	0	-0.071	0.121	34.374	0.000	0.000	0.000	0.000	0.000	0.000
94	G	50	ALA	0	0.061	-0.101	34.298	-0.004	-0.004	0.000	0.000	0.000	0.000
95	G	50	ALA	0	-0.069	0.086	35.503	0.000	0.000	0.000	0.000	0.000	0.000
96	G	51	ILE	0	0.068	-0.100	37.043	0.001	0.001	0.000	0.000	0.000	0.000
97	G	51	ILE	0	-0.023	0.148	41.264	0.000	0.000	0.000	0.000	0.000	0.000
98	G	52	TRP	0	0.031	-0.106	39.740	-0.002	-0.002	0.000	0.000	0.000	0.000
99	G	52	TRP	0	-0.083	0.080	37.511	0.002	0.002	0.000	0.000	0.000	0.000
100	G	53	GLN	0	0.023	-0.144	40.522	0.002	0.002	0.000	0.000	0.000	0.000
101	G	53	GLN	0	-0.047	0.124	43.483	-0.001	-0.001	0.000	0.000	0.000	0.000
102	G	54	PRO	0	-0.027	-0.127	42.822	-0.001	-0.001	0.000	0.000	0.000	0.000
103	G	55	GLY	0	-0.029	-0.011	43.361	0.000	0.000	0.000	0.000	0.000	0.000
104	G	56	ASP	0	0.116	0.007	39.979	-0.001	-0.001	0.000	0.000	0.000	0.000
105	G	56	ASP	-1	-0.886	-0.792	38.911	-0.035	-0.035	0.000	0.000	0.000	0.000
106	G	57	THR	0	0.020	-0.073	35.865	0.003	0.003	0.000	0.000	0.000	0.000
107	G	57	THR	0	-0.080	-0.018	33.946	0.001	0.001	0.000	0.000	0.000	0.000
108	G	58	ASN	0	0.041	-0.087	35.289	0.000	0.000	0.000	0.000	0.000	0.000
109	G	58	ASN	0	-0.091	0.064	35.604	0.001	0.001	0.000	0.000	0.000	0.000
110	G	59	ASP	0	0.065	-0.102	31.391	0.004	0.004	0.000	0.000	0.000	0.000
111	G	59	ASP	-1	-0.879	-0.786	30.520	-0.055	-0.055	0.000	0.000	0.000	0.000
112	G	60	TYR	0	0.096	-0.040	28.674	-0.001	-0.001	0.000	0.000	0.000	0.000
113	G	60	TYR	0	-0.052	0.086	26.317	0.002	0.002	0.000	0.000	0.000	0.000
114	G	61	ASN	0	0.016	-0.065	24.710	0.007	0.007	0.000	0.000	0.000	0.000
115	G	61	ASN	0	-0.062	0.052	23.717	-0.012	-0.012	0.000	0.000	0.000	0.000
116	G	62	VAL	0	0.125	-0.119	21.969	-0.004	-0.004	0.000	0.000	0.000	0.000
117	G	62	VAL	0	-0.032	0.128	20.317	0.001	0.001	0.000	0.000	0.000	0.000
118	G	63	THR	0	0.016	-0.072	18.296	0.007	0.007	0.000	0.000	0.000	0.000
119	G	63	THR	0	-0.049	0.060	16.537	-0.003	-0.003	0.000	0.000	0.000	0.000
120	G	64	VAL	0	0.049	-0.088	15.420	0.003	0.003	0.000	0.000	0.000	0.000
121	G	64	VAL	0	-0.015	0.153	14.188	0.000	0.000	0.000	0.000	0.000	0.000
122	G	65	PHE	0	0.082	-0.109	12.616	-0.030	-0.030	0.000	0.000	0.000	0.000
123	G	65	PHE	0	-0.127	0.056	12.983	0.013	0.013	0.000	0.000	0.000	0.000
124	G	66	GLN	0	0.168	-0.082	9.021	0.099	0.099	0.000	0.000	0.000	0.000
125	G	66	GLN	0	-0.068	0.111	7.302	0.060	0.060	0.000	0.000	0.000	0.000
126	G	67	GLY	0	-0.006	-0.084	7.458	-0.216	-0.216	0.000	0.000	0.000	0.000
127	G	68	GLU	0	0.091	-0.004	7.635	0.161	0.161	0.000	0.000	0.000	0.000
128	G	68	GLU	-1	-1.024	-0.847	8.223	-0.790	-0.790	0.000	0.000	0.000	0.000
129	G	69	ASN	0	0.064	-0.097	8.281	0.055	0.055	0.000	0.000	0.000	0.000
130	G	69	ASN	0	-0.128	0.050	5.263	0.222	0.222	0.000	0.000	0.000	0.000
131	G	70	ARG	0	0.102	-0.101	9.375	0.064	0.064	0.000	0.000	0.000	0.000
132	G	70	ARG	1	0.897	1.065	13.343	0.363	0.363	0.000	0.000	0.000	0.000
133	G	71	LYS	0	0.025	-0.120	12.600	-0.019	-0.019	0.000	0.000	0.000	0.000
134	G	71	LYS	1	0.910	1.101	13.606	0.089	0.089	0.000	0.000	0.000	0.000
135	G	72	THR	0	0.006	-0.103	15.084	0.005	0.005	0.000	0.000	0.000	0.000
136	G	72	THR	0	-0.062	0.053	19.136	-0.009	-0.009	0.000	0.000	0.000	0.000
137	G	73	PHE	0	0.010	-0.117	18.860	0.008	0.008	0.000	0.000	0.000	0.000
138	G	73	PHE	0	-0.032	0.129	16.434	-0.001	-0.001	0.000	0.000	0.000	0.000
139	G	74	MET	0	0.149	-0.105	21.188	-0.008	-0.008	0.000	0.000	0.000	0.000
140	G	74	MET	0	-0.091	0.100	23.479	-0.005	-0.005	0.000	0.000	0.000	0.000
141	G	75	TYR	0	0.007	-0.118	24.835	0.008	0.008	0.000	0.000	0.000	0.000
142	G	75	TYR	0	-0.110	0.059	22.631	-0.007	-0.007	0.000	0.000	0.000	0.000
143	G	76	LYS	0	0.096	-0.105	27.815	-0.005	-0.005	0.000	0.000	0.000	0.000
144	G	76	LYS	1	0.880	1.077	31.202	0.032	0.032	0.000	0.000	0.000	0.000
145	G	77	PHE	0	0.063	-0.098	31.537	0.003	0.003	0.000	0.000	0.000	0.000
146	G	77	PHE	0	-0.039	0.113	32.221	-0.001	-0.001	0.000	0.000	0.000	0.000
147	G	78	PRO	0	0.032	-0.067	33.823	-0.002	-0.002	0.000	0.000	0.000	0.000
148	G	79	PHE	0	0.087	-0.015	37.436	0.002	0.002	0.000	0.000	0.000	0.000
149	G	79	PHE	0	-0.082	0.109	32.993	0.000	0.000	0.000	0.000	0.000	0.000
150	G	80	TYR	0	0.142	-0.072	38.471	0.000	0.000	0.000	0.000	0.000	0.000
151	G	80	TYR	0	-0.065	0.084	42.597	-0.001	-0.001	0.000	0.000	0.000	0.000
152	G	81	GLU	0	0.028	-0.158	41.444	0.000	0.000	0.000	0.000	0.000	0.000
153	G	81	GLU	-1	-0.984	-0.821	40.675	-0.008	-0.008	0.000	0.000	0.000	0.000
154	G	82	MET	0	0.163	-0.081	39.757	0.002	0.002	0.000	0.000	0.000	0.000
155	G	82	MET	0	-0.079	0.120	37.860	0.000	0.000	0.000	0.000	0.000	0.000
156	G	83	CYS	0	0.094	-0.106	41.212	0.001	0.001	0.000	0.000	0.000	0.000
157	G	84	ASP	0	0.112	-0.075	43.032	0.000	0.000	0.000	0.000	0.000	0.000
158	G	84	ASP	-1	-0.920	-0.808	45.847	-0.011	-0.011	0.000	0.000	0.000	0.000
159	G	85	ILE	0	0.021	-0.128	44.815	0.001	0.001	0.000	0.000	0.000	0.000
160	G	85	ILE	0	-0.070	0.104	42.809	0.000	0.000	0.000	0.000	0.000	0.000
161	G	86	THR	0	-0.005	-0.075	43.711	0.001	0.001	0.000	0.000	0.000	0.000
162	G	86	THR	0	-0.059	0.031	42.509	-0.001	-0.001	0.000	0.000	0.000	0.000
163	G	87	MET	0	0.041	-0.120	44.995	0.000	0.000	0.000	0.000	0.000	0.000
164	G	87	MET	0	-0.176	0.114	45.594	0.000	0.000	0.000	0.000	0.000	0.000
165	G	88	TYR	0	0.136	-0.093	47.869	0.000	0.000	0.000	0.000	0.000	0.000
166	G	88	TYR	0	-0.061	0.112	49.682	0.000	0.000	0.000	0.000	0.000	0.000
167	G	89	MET	0	0.092	-0.101	50.496	0.001	0.001	0.000	0.000	0.000	0.000
168	G	89	MET	0	-0.072	0.110	51.870	0.000	0.000	0.000	0.000	0.000	0.000
169	G	90	SER	0	0.005	-0.106	51.294	0.001	0.001	0.000	0.000	0.000	0.000
170	G	90	SER	0	-0.025	0.065	50.676	0.000	0.000	0.000	0.000	0.000	0.000
171	G	91	LYS	0	0.092	-0.092	51.996	0.000	0.000	0.000	0.000	0.000	0.000
172	G	91	LYS	1	0.778	1.018	50.011	0.011	0.011	0.000	0.000	0.000	0.000
173	G	92	GLN	0	0.039	-0.115	53.414	0.000	0.000	0.000	0.000	0.000	0.000
174	G	92	GLN	0	-0.089	0.107	55.322	0.001	0.001	0.000	0.000	0.000	0.000
175	G	93	TYR	0	0.043	-0.087	56.189	0.001	0.001	0.000	0.000	0.000	0.000
176	G	93	TYR	0	-0.109	0.083	56.010	0.000	0.000	0.000	0.000	0.000	0.000
177	G	94	LYS	0	-0.005	-0.119	56.077	0.000	0.000	0.000	0.000	0.000	0.000
178	G	94	LYS	1	0.861	1.057	57.378	0.010	0.010	0.000	0.000	0.000	0.000
179	G	95	LEU	0	0.093	-0.099	54.270	0.000	0.000	0.000	0.000	0.000	0.000
180	G	95	LEU	0	-0.104	0.094	53.690	0.000	0.000	0.000	0.000	0.000	0.000
181	G	96	TRP	0	0.106	-0.073	50.254	-0.001	-0.001	0.000	0.000	0.000	0.000
182	G	96	TRP	0	-0.060	0.101	45.005	0.001	0.001	0.000	0.000	0.000	0.000
183	G	97	PRO	0	-0.068	-0.145	48.983	0.001	0.001	0.000	0.000	0.000	0.000
184	G	98	PRO	0	0.041	0.026	47.341	0.001	0.001	0.000	0.000	0.000	0.000
185	G	99	GLN	0	0.068	-0.023	50.620	0.000	0.000	0.000	0.000	0.000	0.000
186	G	99	GLN	0	-0.070	0.111	53.669	0.000	0.000	0.000	0.000	0.000	0.000
187	G	100	LYS	0	-0.036	-0.097	50.162	-0.001	-0.001	0.000	0.000	0.000	0.000
188	G	100	LYS	1	1.007	1.004	48.706	0.020	0.020	0.000	0.000	0.000	0.000

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