FMO DATABASE

FMODB ID: 6G2LZ

Calculation Name: 4DJB-A-Xray540

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4DJB

Chain ID: A

ChEMBL ID:

UniProt ID: P04489

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	226
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-980708.883588
FMO2-HF: Nuclear repulsion	933247.31744
FMO2-HF: Total energy	-47461.566148
FMO2-MP2: Total energy	-47598.751427

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:-1:ASP)

Summations of interaction energy for fragment #1(A:-1: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.
-0.402	0.835	0.012	-0.746	-0.503	0

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.099 / q_NPA : 0.031

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].
4	A	1	MET	0	0.165	0.027	3.440	0.191	1.428	0.012	-0.746	-0.503
5	A	1	MET	0	-0.172	0.102	5.853	0.049	0.049	0.000	0.000	0.000
6	A	2	ILE	0	0.144	-0.098	5.980	-0.111	-0.111	0.000	0.000	0.000
7	A	2	ILE	0	-0.115	0.088	6.928	0.029	0.029	0.000	0.000	0.000
8	A	3	ARG	0	0.004	-0.117	8.539	0.126	0.126	0.000	0.000	0.000
9	A	3	ARG	1	0.675	0.937	7.398	-0.372	-0.372	0.000	0.000	0.000
10	A	4	CYS	0	0.170	-0.046	11.759	-0.025	-0.025	0.000	0.000	0.000
11	A	4	CYS	0	-0.155	0.069	15.434	-0.004	-0.004	0.000	0.000	0.000
12	A	5	LEU	0	0.024	-0.117	15.480	0.012	0.012	0.000	0.000	0.000
13	A	5	LEU	0	-0.063	0.099	15.443	-0.006	-0.006	0.000	0.000	0.000
14	A	6	ARG	0	0.186	-0.061	18.271	-0.002	-0.002	0.000	0.000	0.000
15	A	6	ARG	1	0.744	0.998	21.165	-0.089	-0.089	0.000	0.000	0.000
16	A	7	LEU	0	0.122	-0.093	21.756	-0.002	-0.002	0.000	0.000	0.000
17	A	7	LEU	0	-0.116	0.111	24.284	-0.002	-0.002	0.000	0.000	0.000
18	A	8	LYS	0	0.100	-0.084	25.055	0.003	0.003	0.000	0.000	0.000
19	A	8	LYS	1	0.763	1.007	27.549	-0.038	-0.038	0.000	0.000	0.000
20	A	9	VAL	0	0.038	-0.147	28.045	-0.007	-0.007	0.000	0.000	0.000
21	A	9	VAL	0	-0.080	0.130	29.576	-0.001	-0.001	0.000	0.000	0.000
22	A	10	GLU	0	0.049	-0.122	31.486	0.006	0.006	0.000	0.000	0.000
23	A	10	GLU	-1	-0.894	-0.807	32.942	0.030	0.030	0.000	0.000	0.000
24	A	11	GLY	0	0.068	-0.077	34.746	-0.003	-0.003	0.000	0.000	0.000
25	A	12	ALA	0	0.186	0.036	37.329	-0.002	-0.002	0.000	0.000	0.000
26	A	12	ALA	0	-0.083	0.099	39.547	0.000	0.000	0.000	0.000	0.000
27	A	13	LEU	0	0.073	-0.103	36.568	-0.002	-0.002	0.000	0.000	0.000
28	A	13	LEU	0	-0.094	0.105	34.064	0.000	0.000	0.000	0.000	0.000
29	A	14	GLU	0	0.137	-0.087	36.794	-0.005	-0.005	0.000	0.000	0.000
30	A	14	GLU	-1	-0.870	-0.772	35.495	0.026	0.026	0.000	0.000	0.000
31	A	15	GLN	0	0.098	-0.083	37.555	-0.002	-0.002	0.000	0.000	0.000
32	A	15	GLN	0	-0.166	0.061	41.271	-0.001	-0.001	0.000	0.000	0.000
33	A	16	ILE	0	0.091	-0.081	40.995	-0.001	-0.001	0.000	0.000	0.000
34	A	16	ILE	0	-0.102	0.080	40.621	0.000	0.000	0.000	0.000	0.000
35	A	17	PHE	0	0.088	-0.082	38.824	-0.002	-0.002	0.000	0.000	0.000
36	A	17	PHE	0	-0.094	0.079	37.176	0.000	0.000	0.000	0.000	0.000
37	A	18	THR	0	0.061	-0.076	40.331	-0.003	-0.003	0.000	0.000	0.000
38	A	18	THR	0	-0.085	0.035	40.128	0.001	0.001	0.000	0.000	0.000
39	A	19	MET	0	0.029	-0.098	42.109	0.000	0.000	0.000	0.000	0.000
40	A	19	MET	0	-0.121	0.071	45.001	0.001	0.001	0.000	0.000	0.000
41	A	20	ALA	0	0.063	-0.100	43.736	0.000	0.000	0.000	0.000	0.000
42	A	20	ALA	0	-0.070	0.119	42.703	0.000	0.000	0.000	0.000	0.000
43	A	21	GLY	0	-0.038	-0.127	44.310	-0.002	-0.002	0.000	0.000	0.000
44	A	22	LEU	0	0.003	-0.040	39.977	0.000	0.000	0.000	0.000	0.000
45	A	22	LEU	0	-0.066	0.121	38.923	0.000	0.000	0.000	0.000	0.000
46	A	23	ASN	0	0.184	-0.055	38.013	0.002	0.002	0.000	0.000	0.000
47	A	23	ASN	0	-0.154	0.067	35.980	0.001	0.001	0.000	0.000	0.000
48	A	24	ILE	0	0.128	-0.093	35.145	-0.003	-0.003	0.000	0.000	0.000
49	A	24	ILE	0	-0.048	0.115	33.152	0.000	0.000	0.000	0.000	0.000
50	A	25	ARG	0	0.084	-0.115	31.673	-0.005	-0.005	0.000	0.000	0.000
51	A	25	ARG	1	0.688	0.926	31.962	-0.034	-0.034	0.000	0.000	0.000
52	A	26	ASP	0	0.101	-0.098	31.234	-0.001	-0.001	0.000	0.000	0.000
53	A	26	ASP	-1	-0.929	-0.808	34.798	0.006	0.006	0.000	0.000	0.000
54	A	27	LEU	0	0.047	-0.100	32.431	-0.004	-0.004	0.000	0.000	0.000
55	A	27	LEU	0	-0.040	0.119	33.882	0.000	0.000	0.000	0.000	0.000
56	A	28	LEU	0	0.071	-0.097	29.463	-0.009	-0.009	0.000	0.000	0.000
57	A	28	LEU	0	-0.067	0.104	28.310	0.001	0.001	0.000	0.000	0.000
58	A	29	ARG	0	0.152	-0.078	27.716	-0.007	-0.007	0.000	0.000	0.000
59	A	29	ARG	1	0.604	0.908	28.554	0.003	0.003	0.000	0.000	0.000
60	A	30	ASP	0	0.079	-0.109	27.971	-0.005	-0.005	0.000	0.000	0.000
61	A	30	ASP	-1	-0.861	-0.742	31.660	-0.016	-0.016	0.000	0.000	0.000
62	A	31	ILE	0	0.076	-0.101	28.874	-0.008	-0.008	0.000	0.000	0.000
63	A	31	ILE	0	-0.077	0.104	27.117	-0.001	-0.001	0.000	0.000	0.000
64	A	32	LEU	0	0.056	-0.107	24.782	-0.015	-0.015	0.000	0.000	0.000
65	A	32	LEU	0	-0.049	0.107	22.294	0.001	0.001	0.000	0.000	0.000
66	A	33	ARG	0	0.044	-0.111	24.388	-0.012	-0.012	0.000	0.000	0.000
67	A	33	ARG	1	0.760	0.998	27.185	0.016	0.016	0.000	0.000	0.000
68	A	34	ARG	0	0.120	-0.051	26.250	-0.008	-0.008	0.000	0.000	0.000
69	A	34	ARG	1	0.850	1.032	28.511	0.054	0.054	0.000	0.000	0.000
70	A	35	TRP	0	0.127	-0.039	23.554	-0.008	-0.008	0.000	0.000	0.000
71	A	35	TRP	0	-0.073	0.074	17.364	0.008	0.008	0.000	0.000	0.000
72	A	36	ARG	0	0.110	-0.083	21.831	-0.024	-0.024	0.000	0.000	0.000
73	A	36	ARG	1	0.689	0.937	22.063	0.063	0.063	0.000	0.000	0.000
74	A	37	ASP	0	0.087	-0.083	22.898	-0.019	-0.019	0.000	0.000	0.000
75	A	37	ASP	-1	-0.957	-0.804	26.747	-0.067	-0.067	0.000	0.000	0.000
76	A	38	GLU	0	-0.008	-0.142	24.936	0.000	0.000	0.000	0.000	0.000
77	A	38	GLU	-1	-0.954	-0.849	24.236	-0.125	-0.125	0.000	0.000	0.000
78	A	39	ASN	0	0.145	-0.041	21.810	-0.016	-0.016	0.000	0.000	0.000
79	A	39	ASN	0	-0.153	0.037	19.189	0.014	0.014	0.000	0.000	0.000
80	A	40	TYR	0	0.087	-0.066	18.735	-0.033	-0.033	0.000	0.000	0.000
81	A	40	TYR	0	-0.086	0.089	18.155	0.009	0.009	0.000	0.000	0.000
82	A	41	LEU	0	0.034	-0.116	19.201	-0.025	-0.025	0.000	0.000	0.000
83	A	41	LEU	0	-0.066	0.113	20.989	-0.001	-0.001	0.000	0.000	0.000
84	A	42	GLY	0	0.012	-0.123	17.768	-0.017	-0.017	0.000	0.000	0.000
85	A	43	MET	0	0.072	-0.003	15.625	-0.090	-0.090	0.000	0.000	0.000
86	A	43	MET	0	-0.123	0.093	16.097	0.014	0.014	0.000	0.000	0.000
87	A	44	VAL	0	0.031	-0.115	13.115	-0.115	-0.115	0.000	0.000	0.000
88	A	44	VAL	0	-0.048	0.114	12.887	0.014	0.014	0.000	0.000	0.000
89	A	45	GLU	0	0.086	-0.110	13.019	0.040	0.040	0.000	0.000	0.000
90	A	45	GLU	-1	-0.880	-0.786	12.012	-0.563	-0.563	0.000	0.000	0.000
91	A	46	GLY	0	-0.046	-0.118	14.655	0.050	0.050	0.000	0.000	0.000
92	A	47	ALA	0	0.073	-0.026	14.965	-0.016	-0.016	0.000	0.000	0.000
93	A	47	ALA	0	-0.054	0.117	16.973	-0.003	-0.003	0.000	0.000	0.000
94	A	48	GLY	0	-0.070	-0.106	17.176	0.002	0.002	0.000	0.000	0.000
95	A	49	MET	0	0.139	-0.007	19.276	-0.004	-0.004	0.000	0.000	0.000
96	A	49	MET	0	-0.128	0.100	22.235	-0.007	-0.007	0.000	0.000	0.000
97	A	50	PHE	0	-0.017	-0.089	21.961	0.000	0.000	0.000	0.000	0.000
98	A	50	PHE	0	-0.075	0.088	19.578	0.004	0.004	0.000	0.000	0.000
99	A	51	ILE	0	0.089	-0.110	24.331	-0.005	-0.005	0.000	0.000	0.000
100	A	51	ILE	0	-0.077	0.091	27.253	-0.002	-0.002	0.000	0.000	0.000
101	A	52	GLU	0	0.096	-0.103	26.970	0.001	0.001	0.000	0.000	0.000
102	A	52	GLU	-1	-1.011	-0.857	25.364	0.111	0.111	0.000	0.000	0.000
103	A	53	GLU	0	0.086	-0.084	28.075	-0.007	-0.007	0.000	0.000	0.000
104	A	53	GLU	-1	-0.900	-0.803	32.377	0.049	0.049	0.000	0.000	0.000
105	A	54	ILE	0	0.079	-0.105	30.776	0.009	0.009	0.000	0.000	0.000
106	A	54	ILE	0	-0.130	0.096	29.664	0.001	0.001	0.000	0.000	0.000
107	A	55	HIS	0	0.038	-0.092	32.688	-0.005	-0.005	0.000	0.000	0.000
108	A	55	HIS	0	-0.094	0.099	33.147	-0.003	-0.003	0.000	0.000	0.000
109	A	56	PRO	0	-0.043	-0.151	35.946	0.002	0.002	0.000	0.000	0.000
110	A	57	GLU	0	0.110	-0.015	37.262	0.000	0.000	0.000	0.000	0.000
111	A	57	GLU	-1	-0.954	-0.813	38.531	0.024	0.024	0.000	0.000	0.000
112	A	58	GLY	0	0.054	-0.071	34.445	0.000	0.000	0.000	0.000	0.000
113	A	59	PHE	0	0.001	0.012	31.058	0.004	0.004	0.000	0.000	0.000
114	A	59	PHE	0	-0.071	0.075	29.146	-0.002	-0.002	0.000	0.000	0.000
115	A	60	SER	0	0.033	-0.105	26.486	-0.007	-0.007	0.000	0.000	0.000
116	A	60	SER	0	-0.035	0.067	25.449	0.003	0.003	0.000	0.000	0.000
117	A	61	LEU	0	0.138	-0.071	25.624	0.011	0.011	0.000	0.000	0.000
118	A	61	LEU	0	-0.093	0.106	24.230	-0.002	-0.002	0.000	0.000	0.000
119	A	62	TYR	0	0.025	-0.134	21.570	-0.005	-0.005	0.000	0.000	0.000
120	A	62	TYR	0	-0.090	0.101	20.331	0.009	0.009	0.000	0.000	0.000
121	A	63	VAL	0	0.092	-0.097	19.437	0.004	0.004	0.000	0.000	0.000
122	A	63	VAL	0	-0.047	0.114	18.101	-0.005	-0.005	0.000	0.000	0.000
123	A	64	HIS	0	0.094	-0.067	15.467	-0.008	-0.008	0.000	0.000	0.000
124	A	64	HIS	0	-0.094	0.065	15.147	-0.008	-0.008	0.000	0.000	0.000
125	A	65	LEU	0	0.045	-0.094	13.394	0.021	0.021	0.000	0.000	0.000
126	A	65	LEU	0	-0.030	0.095	13.416	-0.011	-0.011	0.000	0.000	0.000
127	A	66	ASP	0	0.099	-0.106	9.102	0.157	0.157	0.000	0.000	0.000
128	A	66	ASP	-1	-0.892	-0.791	7.425	-1.167	-1.167	0.000	0.000	0.000
129	A	67	VAL	0	0.014	-0.115	9.860	-0.098	-0.098	0.000	0.000	0.000
130	A	67	VAL	0	-0.053	0.110	9.756	0.021	0.021	0.000	0.000	0.000
131	A	68	ARG	0	0.087	-0.076	6.894	0.051	0.051	0.000	0.000	0.000
132	A	68	ARG	1	0.679	0.945	7.846	0.792	0.792	0.000	0.000	0.000
133	A	69	ALA	0	0.161	-0.105	6.478	-0.352	-0.352	0.000	0.000	0.000
134	A	69	ALA	0	-0.093	0.096	8.506	0.013	0.013	0.000	0.000	0.000
135	A	70	VAL	0	0.073	-0.092	8.953	0.075	0.075	0.000	0.000	0.000
136	A	70	VAL	0	-0.072	0.106	10.360	0.002	0.002	0.000	0.000	0.000
137	A	71	SER	0	0.136	-0.021	11.957	0.046	0.046	0.000	0.000	0.000
138	A	71	SER	0	-0.070	0.039	13.605	-0.026	-0.026	0.000	0.000	0.000
139	A	72	LEU	0	0.057	-0.100	12.697	0.068	0.068	0.000	0.000	0.000
140	A	72	LEU	0	-0.106	0.105	11.452	-0.014	-0.014	0.000	0.000	0.000
141	A	73	LEU	0	0.139	-0.096	12.818	0.026	0.026	0.000	0.000	0.000
142	A	73	LEU	0	-0.114	0.089	12.565	0.006	0.006	0.000	0.000	0.000
143	A	74	GLU	0	0.072	-0.110	14.216	0.042	0.042	0.000	0.000	0.000
144	A	74	GLU	-1	-0.986	-0.851	16.194	-0.170	-0.170	0.000	0.000	0.000
145	A	75	ALA	0	0.126	-0.099	16.899	0.039	0.039	0.000	0.000	0.000
146	A	75	ALA	0	-0.108	0.101	16.999	-0.008	-0.008	0.000	0.000	0.000
147	A	76	ILE	0	0.058	-0.086	16.894	0.023	0.023	0.000	0.000	0.000
148	A	76	ILE	0	-0.094	0.083	14.234	0.003	0.003	0.000	0.000	0.000
149	A	77	VAL	0	0.081	-0.103	18.179	0.021	0.021	0.000	0.000	0.000
150	A	77	VAL	0	-0.094	0.104	17.640	0.005	0.005	0.000	0.000	0.000
151	A	78	GLN	0	0.118	-0.070	20.044	0.025	0.025	0.000	0.000	0.000
152	A	78	GLN	0	-0.139	0.058	21.859	-0.013	-0.013	0.000	0.000	0.000
153	A	79	HIS	0	0.075	-0.083	21.642	0.019	0.019	0.000	0.000	0.000
154	A	79	HIS	0	-0.075	0.080	21.228	-0.006	-0.006	0.000	0.000	0.000
155	A	80	LEU	0	0.066	-0.111	22.070	0.008	0.008	0.000	0.000	0.000
156	A	80	LEU	0	-0.085	0.096	20.023	0.003	0.003	0.000	0.000	0.000
157	A	81	THR	0	0.041	-0.085	23.622	0.013	0.013	0.000	0.000	0.000
158	A	81	THR	0	-0.073	0.041	23.635	0.006	0.006	0.000	0.000	0.000
159	A	82	GLU	0	0.079	-0.109	25.830	0.013	0.013	0.000	0.000	0.000
160	A	82	GLU	-1	-0.935	-0.804	26.789	-0.097	-0.097	0.000	0.000	0.000
161	A	83	ALA	0	0.089	-0.082	26.785	0.008	0.008	0.000	0.000	0.000
162	A	83	ALA	0	-0.055	0.111	26.371	-0.002	-0.002	0.000	0.000	0.000
163	A	84	ILE	0	0.049	-0.093	27.669	0.003	0.003	0.000	0.000	0.000
164	A	84	ILE	0	-0.102	0.088	25.760	0.002	0.002	0.000	0.000	0.000
165	A	85	ILE	0	0.111	-0.097	29.296	0.006	0.006	0.000	0.000	0.000
166	A	85	ILE	0	-0.115	0.093	29.783	0.000	0.000	0.000	0.000	0.000
167	A	86	SER	0	0.012	-0.110	31.492	0.006	0.006	0.000	0.000	0.000
168	A	86	SER	0	-0.082	0.043	30.912	-0.002	-0.002	0.000	0.000	0.000
169	A	87	SER	0	0.037	-0.056	32.131	0.002	0.002	0.000	0.000	0.000
170	A	87	SER	0	0.007	0.071	31.918	-0.001	-0.001	0.000	0.000	0.000
171	A	88	LEU	0	-0.006	-0.121	33.255	0.002	0.002	0.000	0.000	0.000
172	A	88	LEU	0	-0.064	0.101	31.992	0.001	0.001	0.000	0.000	0.000
173	A	89	ALA	0	0.181	-0.060	35.040	0.005	0.005	0.000	0.000	0.000
174	A	89	ALA	0	-0.105	0.086	36.703	-0.001	-0.001	0.000	0.000	0.000
175	A	90	VAL	0	0.042	-0.107	37.057	0.004	0.004	0.000	0.000	0.000
176	A	90	VAL	0	-0.102	0.090	37.226	-0.001	-0.001	0.000	0.000	0.000
177	A	91	GLU	0	0.053	-0.086	37.602	0.001	0.001	0.000	0.000	0.000
178	A	91	GLU	-1	-1.000	-0.887	35.927	-0.028	-0.028	0.000	0.000	0.000
179	A	92	PHE	0	0.174	-0.051	39.066	0.002	0.002	0.000	0.000	0.000
180	A	92	PHE	0	-0.103	0.075	39.471	0.001	0.001	0.000	0.000	0.000
181	A	93	ASP	0	0.044	-0.082	41.007	0.003	0.003	0.000	0.000	0.000
182	A	93	ASP	-1	-0.937	-0.845	41.922	-0.027	-0.027	0.000	0.000	0.000
183	A	94	HIS	0	0.066	-0.095	42.482	0.002	0.002	0.000	0.000	0.000
184	A	94	HIS	0	-0.170	0.028	42.278	-0.003	-0.003	0.000	0.000	0.000
185	A	95	ALA	0	0.051	-0.114	43.225	0.000	0.000	0.000	0.000	0.000
186	A	95	ALA	0	-0.066	0.115	42.876	0.000	0.000	0.000	0.000	0.000
187	A	96	THR	0	-0.065	-0.135	44.761	0.002	0.002	0.000	0.000	0.000
188	A	96	THR	0	-0.033	0.076	44.765	0.000	0.000	0.000	0.000	0.000
189	A	97	GLY	0	-0.056	-0.106	46.965	0.001	0.001	0.000	0.000	0.000
190	A	98	GLY	0	-0.027	-0.011	46.354	0.000	0.000	0.000	0.000	0.000
191	A	99	GLU	0	0.006	-0.049	46.489	-0.001	-0.001	0.000	0.000	0.000
192	A	99	GLU	-1	-0.998	-0.840	46.109	-0.007	-0.007	0.000	0.000	0.000
193	A	100	ARG	0	0.064	-0.090	42.711	-0.002	-0.002	0.000	0.000	0.000
194	A	100	ARG	1	0.847	1.028	42.756	0.021	0.021	0.000	0.000	0.000
195	A	101	VAL	0	0.076	-0.123	40.373	0.002	0.002	0.000	0.000	0.000
196	A	101	VAL	0	-0.061	0.144	38.605	0.000	0.000	0.000	0.000	0.000
197	A	102	HIS	0	0.095	-0.100	38.530	-0.004	-0.004	0.000	0.000	0.000
198	A	102	HIS	0	-0.159	0.053	36.332	-0.002	-0.002	0.000	0.000	0.000
199	A	103	LEU	0	0.029	-0.126	34.610	0.005	0.005	0.000	0.000	0.000
200	A	103	LEU	0	-0.030	0.115	33.927	0.000	0.000	0.000	0.000	0.000
201	A	104	ILE	0	0.069	-0.084	32.630	-0.001	-0.001	0.000	0.000	0.000
202	A	104	ILE	0	-0.086	0.084	33.498	0.000	0.000	0.000	0.000	0.000
203	A	105	ASP	0	0.163	-0.084	31.438	-0.005	-0.005	0.000	0.000	0.000
204	A	105	ASP	-1	-0.955	-0.817	32.385	-0.002	-0.002	0.000	0.000	0.000
205	A	106	LEU	0	0.014	-0.105	29.456	0.007	0.007	0.000	0.000	0.000
206	A	106	LEU	0	-0.053	0.110	29.139	0.000	0.000	0.000	0.000	0.000
207	A	107	HIS	0	0.080	-0.056	25.717	-0.009	-0.009	0.000	0.000	0.000
208	A	107	HIS	1	0.736	0.931	24.381	-0.010	-0.010	0.000	0.000	0.000
209	A	108	PHE	0	0.095	-0.096	21.356	0.011	0.011	0.000	0.000	0.000
210	A	108	PHE	0	-0.091	0.110	20.473	-0.002	-0.002	0.000	0.000	0.000
211	A	109	GLU	0	0.090	-0.101	21.105	-0.015	-0.015	0.000	0.000	0.000
212	A	109	GLU	-1	-0.882	-0.773	21.190	0.058	0.058	0.000	0.000	0.000
213	A	110	VAL	0	0.007	-0.127	16.491	-0.003	-0.003	0.000	0.000	0.000
214	A	110	VAL	0	-0.023	0.130	14.507	-0.004	-0.004	0.000	0.000	0.000
215	A	111	LEU	0	0.032	-0.112	15.878	0.001	0.001	0.000	0.000	0.000
216	A	111	LEU	0	-0.097	0.089	16.214	0.005	0.005	0.000	0.000	0.000
217	A	112	ASP	0	0.131	-0.107	11.959	-0.009	-0.009	0.000	0.000	0.000
218	A	112	ASP	-1	-0.919	-0.813	11.780	0.209	0.209	0.000	0.000	0.000
219	A	113	ASN	0	0.094	-0.085	9.426	-0.047	-0.047	0.000	0.000	0.000
220	A	113	ASN	0	-0.130	0.060	6.997	-0.112	-0.112	0.000	0.000	0.000
221	A	114	LEU	0	0.029	-0.111	9.780	0.140	0.140	0.000	0.000	0.000
222	A	114	LEU	0	-0.076	0.086	13.774	-0.016	-0.016	0.000	0.000	0.000
223	A	115	LEU	0	0.038	-0.105	9.871	-0.124	-0.124	0.000	0.000	0.000
224	A	115	LEU	0	-0.070	0.088	9.078	0.023	0.023	0.000	0.000	0.000
225	A	116	GLU	0	-0.137	-0.160	6.825	0.190	0.190	0.000	0.000	0.000
226	A	116	GLU	-1	-0.706	-0.796	4.955	0.777	0.777	0.000	0.000	0.000

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