FMO DATABASE

FMODB ID: YYRR2

Calculation Name: 3ETP-A-Xray372

Preferred Name: Ephrin type-B receptor 2

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3ETP

Chain ID: A

ChEMBL ID: CHEMBL5961

UniProt ID: P54763

Base Structure: X-ray

Registration Date: 2023-03-14

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2087541.669999
FMO2-HF: Nuclear repulsion	2010329.114976
FMO2-HF: Total energy	-77212.555022
FMO2-MP2: Total energy	-77430.854539

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:21:ALA)

Summations of interaction energy for fragment #1(A:21:ALA)

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.
-3.889	-1.782	0.053	-0.897	-1.264	0

Interaction energy analysis for fragmet #1(A:21:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.002 / q_NPA : -0.009

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].
3	A	23	ALA	0	-0.041	-0.024	3.769	-1.558	-0.290	0.004	-0.543	-0.730	0.003
4	A	24	ILE	0	0.016	0.002	3.325	-1.619	-0.890	0.050	-0.343	-0.436	-0.003
5	A	25	SER	0	0.017	0.017	4.529	0.183	0.293	-0.001	-0.011	-0.098	0.000
6	A	26	ASP	-1	-0.953	-0.980	5.983	0.167	0.167	0.000	0.000	0.000	0.000
7	A	27	PRO	0	-0.003	0.002	9.701	-0.074	-0.074	0.000	0.000	0.000	0.000
8	A	28	GLU	-1	-0.864	-0.945	9.474	-0.326	-0.326	0.000	0.000	0.000	0.000
9	A	29	GLU	-1	-0.989	-0.994	13.379	-0.128	-0.128	0.000	0.000	0.000	0.000
10	A	30	THR	0	0.051	0.018	15.924	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	31	LEU	0	-0.120	-0.070	17.923	0.016	0.016	0.000	0.000	0.000	0.000
12	A	32	MET	0	-0.048	-0.025	20.046	0.009	0.009	0.000	0.000	0.000	0.000
13	A	33	ASP	-1	-0.745	-0.849	17.843	-0.248	-0.248	0.000	0.000	0.000	0.000
14	A	34	SER	0	0.033	0.021	20.458	0.004	0.004	0.000	0.000	0.000	0.000
15	A	35	THR	0	-0.064	-0.065	18.943	0.007	0.007	0.000	0.000	0.000	0.000
16	A	36	THR	0	-0.034	-0.016	20.498	0.006	0.006	0.000	0.000	0.000	0.000
17	A	37	ALA	0	-0.039	-0.001	23.206	0.012	0.012	0.000	0.000	0.000	0.000
18	A	38	THR	0	0.035	0.013	26.518	0.000	0.000	0.000	0.000	0.000	0.000
19	A	39	ALA	0	-0.027	-0.019	29.258	0.002	0.002	0.000	0.000	0.000	0.000
20	A	40	GLU	-1	-0.900	-0.949	30.347	-0.084	-0.084	0.000	0.000	0.000	0.000
21	A	41	LEU	0	-0.011	-0.009	25.910	0.003	0.003	0.000	0.000	0.000	0.000
22	A	42	GLY	0	-0.010	-0.007	29.996	0.004	0.004	0.000	0.000	0.000	0.000
23	A	43	TRP	0	-0.063	-0.039	23.527	0.004	0.004	0.000	0.000	0.000	0.000
24	A	44	MET	0	-0.064	-0.020	31.148	0.004	0.004	0.000	0.000	0.000	0.000
25	A	45	VAL	0	0.068	0.042	32.591	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	46	HIS	1	0.814	0.940	34.371	0.047	0.047	0.000	0.000	0.000	0.000
27	A	47	PRO	0	0.022	-0.008	35.462	0.000	0.000	0.000	0.000	0.000	0.000
28	A	48	PRO	0	0.048	-0.009	36.967	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	49	SER	0	0.020	0.026	38.305	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	50	GLY	0	0.030	0.029	35.161	0.000	0.000	0.000	0.000	0.000	0.000
31	A	51	TRP	0	-0.058	-0.044	26.164	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	52	GLU	-1	-0.909	-0.961	32.082	-0.073	-0.073	0.000	0.000	0.000	0.000
33	A	53	GLU	-1	-0.825	-0.924	30.146	-0.101	-0.101	0.000	0.000	0.000	0.000
34	A	54	VAL	0	0.004	0.000	29.912	0.004	0.004	0.000	0.000	0.000	0.000
35	A	55	SER	0	-0.042	-0.027	29.134	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	56	GLY	0	0.028	0.013	27.831	0.006	0.006	0.000	0.000	0.000	0.000
37	A	57	TYR	0	0.010	-0.025	26.399	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	58	ASP	-1	-0.841	-0.934	21.968	-0.207	-0.207	0.000	0.000	0.000	0.000
39	A	59	GLU	-1	-0.856	-0.925	19.423	-0.276	-0.276	0.000	0.000	0.000	0.000
40	A	60	ASN	0	-0.102	-0.053	21.155	0.010	0.010	0.000	0.000	0.000	0.000
41	A	61	MET	0	-0.068	-0.031	25.315	0.014	0.014	0.000	0.000	0.000	0.000
42	A	62	ASN	0	-0.016	0.022	23.757	0.008	0.008	0.000	0.000	0.000	0.000
43	A	63	THR	0	-0.070	-0.017	25.969	0.001	0.001	0.000	0.000	0.000	0.000
44	A	64	ILE	0	0.004	0.024	21.586	0.000	0.000	0.000	0.000	0.000	0.000
45	A	65	ARG	1	0.830	0.922	25.240	0.121	0.121	0.000	0.000	0.000	0.000
46	A	66	THR	0	-0.035	-0.009	24.411	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	67	TYR	0	0.027	0.010	26.166	0.011	0.011	0.000	0.000	0.000	0.000
48	A	68	GLN	0	-0.021	-0.005	26.983	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	69	VAL	0	0.049	0.023	29.221	0.007	0.007	0.000	0.000	0.000	0.000
50	A	70	CYS	0	-0.106	-0.054	29.441	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	71	ASN	0	0.024	0.018	33.172	0.000	0.000	0.000	0.000	0.000	0.000
52	A	72	VAL	0	0.001	0.001	33.424	0.003	0.003	0.000	0.000	0.000	0.000
53	A	73	PHE	0	-0.068	-0.044	35.952	0.003	0.003	0.000	0.000	0.000	0.000
54	A	74	GLU	-1	-0.926	-0.947	38.905	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	75	SER	0	-0.016	-0.013	39.162	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	76	SER	0	-0.052	-0.040	39.410	0.000	0.000	0.000	0.000	0.000	0.000
57	A	77	GLN	0	0.072	0.071	35.205	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	78	ASN	0	0.055	0.028	34.356	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	79	ASN	0	-0.077	-0.046	32.600	0.005	0.005	0.000	0.000	0.000	0.000
60	A	80	TRP	0	-0.069	-0.018	30.619	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	81	LEU	0	0.015	0.033	26.715	0.001	0.001	0.000	0.000	0.000	0.000
62	A	82	ARG	1	0.885	0.928	28.604	0.049	0.049	0.000	0.000	0.000	0.000
63	A	83	THR	0	0.019	0.012	24.541	0.001	0.001	0.000	0.000	0.000	0.000
64	A	84	LYS	1	0.932	0.968	28.026	0.082	0.082	0.000	0.000	0.000	0.000
65	A	85	PHE	0	-0.011	0.017	28.108	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	86	ILE	0	-0.012	0.002	23.029	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	87	ARG	1	0.901	0.944	26.622	0.061	0.061	0.000	0.000	0.000	0.000
68	A	88	ARG	1	0.957	0.970	24.054	0.006	0.006	0.000	0.000	0.000	0.000
69	A	89	ARG	1	0.900	0.941	23.523	0.075	0.075	0.000	0.000	0.000	0.000
70	A	90	GLY	0	0.040	0.022	23.897	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	91	ALA	0	0.018	0.029	19.956	0.012	0.012	0.000	0.000	0.000	0.000
72	A	92	HIS	0	-0.009	-0.005	21.121	0.003	0.003	0.000	0.000	0.000	0.000
73	A	93	ARG	1	0.924	0.954	16.261	-0.024	-0.024	0.000	0.000	0.000	0.000
74	A	94	ILE	0	-0.029	0.003	18.334	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	95	HIS	0	-0.024	-0.005	12.972	-0.004	-0.004	0.000	0.000	0.000	0.000
76	A	96	VAL	0	0.012	-0.010	15.465	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	97	GLU	-1	-0.897	-0.952	11.322	-0.428	-0.428	0.000	0.000	0.000	0.000
78	A	98	MET	0	-0.013	-0.001	14.526	0.021	0.021	0.000	0.000	0.000	0.000
79	A	99	LYS	1	0.985	1.007	13.229	0.387	0.387	0.000	0.000	0.000	0.000
80	A	100	PHE	0	0.012	0.000	17.083	0.024	0.024	0.000	0.000	0.000	0.000
81	A	101	SER	0	-0.014	0.001	19.586	-0.014	-0.014	0.000	0.000	0.000	0.000
82	A	102	VAL	0	0.044	0.013	22.246	0.010	0.010	0.000	0.000	0.000	0.000
83	A	103	ARG	1	0.823	0.903	24.583	0.081	0.081	0.000	0.000	0.000	0.000
84	A	104	ASP	-1	-0.863	-0.905	25.619	-0.096	-0.096	0.000	0.000	0.000	0.000
85	A	105	CYS	0	-0.017	-0.005	27.970	0.001	0.001	0.000	0.000	0.000	0.000
86	A	106	SER	0	-0.017	-0.005	29.937	0.002	0.002	0.000	0.000	0.000	0.000
87	A	107	SER	0	-0.019	-0.016	30.076	0.000	0.000	0.000	0.000	0.000	0.000
88	A	108	ILE	0	-0.030	0.001	31.893	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	109	PRO	0	0.021	-0.009	34.689	0.004	0.004	0.000	0.000	0.000	0.000
90	A	110	SER	0	-0.019	-0.027	38.296	0.001	0.001	0.000	0.000	0.000	0.000
91	A	111	VAL	0	-0.007	0.023	34.444	0.002	0.002	0.000	0.000	0.000	0.000
92	A	112	PRO	0	0.029	0.023	37.337	0.003	0.003	0.000	0.000	0.000	0.000
93	A	113	GLY	0	0.013	-0.013	37.113	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	114	SER	0	-0.066	-0.030	36.721	0.001	0.001	0.000	0.000	0.000	0.000
95	A	116	LYS	1	0.945	0.961	29.612	0.043	0.043	0.000	0.000	0.000	0.000
96	A	117	GLU	-1	-0.796	-0.897	26.082	-0.079	-0.079	0.000	0.000	0.000	0.000
97	A	118	THR	0	-0.013	0.012	23.961	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	119	PHE	0	0.025	0.017	20.247	0.005	0.005	0.000	0.000	0.000	0.000
99	A	120	ASN	0	-0.024	0.026	23.952	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	121	LEU	0	0.054	0.032	19.559	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	122	TYR	0	-0.061	-0.048	23.664	0.012	0.012	0.000	0.000	0.000	0.000
102	A	123	TYR	0	0.002	-0.009	24.100	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	124	TYR	0	0.005	0.005	26.168	0.007	0.007	0.000	0.000	0.000	0.000
104	A	125	GLU	-1	-0.841	-0.935	27.764	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	126	ALA	0	-0.001	-0.009	29.808	0.002	0.002	0.000	0.000	0.000	0.000
106	A	127	ASP	-1	-0.833	-0.919	31.809	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	128	PHE	0	0.000	-0.016	34.131	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	129	ASP	-1	-0.863	-0.892	33.809	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	130	LEU	0	0.020	0.012	34.907	0.001	0.001	0.000	0.000	0.000	0.000
110	A	131	ALA	0	-0.032	-0.001	34.536	0.002	0.002	0.000	0.000	0.000	0.000
111	A	132	THR	0	0.031	0.010	36.561	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	133	LYS	1	0.967	0.958	37.888	0.039	0.039	0.000	0.000	0.000	0.000
113	A	134	THR	0	-0.056	-0.021	39.497	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	135	PHE	0	0.038	0.060	37.660	0.002	0.002	0.000	0.000	0.000	0.000
115	A	136	PRO	0	0.045	0.009	33.746	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	137	ASN	0	0.035	0.011	36.755	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	138	TRP	0	-0.031	-0.033	32.618	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	139	MET	0	-0.020	-0.012	34.209	0.000	0.000	0.000	0.000	0.000	0.000
119	A	140	GLU	-1	-0.856	-0.935	30.486	-0.019	-0.019	0.000	0.000	0.000	0.000
120	A	141	ASN	0	-0.055	-0.002	32.610	0.002	0.002	0.000	0.000	0.000	0.000
121	A	142	PRO	0	-0.021	-0.021	34.658	0.000	0.000	0.000	0.000	0.000	0.000
122	A	143	TRP	0	-0.058	-0.027	28.179	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	144	VAL	0	0.044	0.011	25.965	0.003	0.003	0.000	0.000	0.000	0.000
124	A	145	LYS	1	0.940	0.981	25.341	0.023	0.023	0.000	0.000	0.000	0.000
125	A	146	VAL	0	-0.089	-0.043	19.702	0.007	0.007	0.000	0.000	0.000	0.000
126	A	147	ASP	-1	-0.782	-0.882	19.456	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	148	THR	0	-0.095	-0.074	22.243	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	149	ILE	0	-0.048	-0.023	18.213	0.000	0.000	0.000	0.000	0.000	0.000
129	A	150	ALA	0	0.025	-0.010	19.559	0.007	0.007	0.000	0.000	0.000	0.000
130	A	151	ALA	0	-0.019	-0.008	18.612	-0.016	-0.016	0.000	0.000	0.000	0.000
131	A	152	ASP	-1	-0.833	-0.879	13.534	-0.223	-0.223	0.000	0.000	0.000	0.000
132	A	153	GLU	-1	-0.975	-1.002	16.426	-0.104	-0.104	0.000	0.000	0.000	0.000
133	A	154	SER	0	-0.088	-0.048	11.848	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	155	ILE	0	-0.034	-0.010	13.885	0.000	0.000	0.000	0.000	0.000	0.000
135	A	156	SER	0	-0.033	-0.018	12.953	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	157	GLN	0	-0.048	-0.063	14.931	0.065	0.065	0.000	0.000	0.000	0.000
137	A	158	VAL	0	0.022	0.025	17.344	-0.027	-0.027	0.000	0.000	0.000	0.000
138	A	159	ASP	-1	-0.875	-0.946	19.723	-0.164	-0.164	0.000	0.000	0.000	0.000
139	A	160	LEU	0	0.002	0.002	22.391	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	161	GLY	0	-0.034	-0.024	25.632	0.011	0.011	0.000	0.000	0.000	0.000
141	A	162	GLY	0	-0.047	-0.028	28.789	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	163	ARG	1	0.939	0.968	27.575	0.114	0.114	0.000	0.000	0.000	0.000
143	A	164	VAL	0	0.103	0.057	21.808	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	165	MET	0	-0.090	-0.033	22.109	0.012	0.012	0.000	0.000	0.000	0.000
145	A	166	LYS	1	0.975	0.976	19.676	0.173	0.173	0.000	0.000	0.000	0.000
146	A	167	ILE	0	-0.019	-0.006	16.142	0.020	0.020	0.000	0.000	0.000	0.000
147	A	168	ASN	0	0.060	0.036	15.521	-0.042	-0.042	0.000	0.000	0.000	0.000
148	A	169	THR	0	-0.006	-0.021	11.366	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	170	GLU	-1	-0.809	-0.873	12.729	-0.218	-0.218	0.000	0.000	0.000	0.000
150	A	171	VAL	0	0.007	-0.004	9.996	0.008	0.008	0.000	0.000	0.000	0.000
151	A	172	ARG	1	0.773	0.873	13.031	0.150	0.150	0.000	0.000	0.000	0.000
152	A	173	SER	0	-0.002	-0.010	14.625	0.001	0.001	0.000	0.000	0.000	0.000
153	A	174	PHE	0	-0.004	-0.002	16.572	0.012	0.012	0.000	0.000	0.000	0.000
154	A	175	GLY	0	0.016	0.011	20.121	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	176	PRO	0	-0.036	-0.023	22.443	0.007	0.007	0.000	0.000	0.000	0.000
156	A	177	VAL	0	-0.002	0.012	23.950	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	178	SER	0	-0.057	-0.047	25.692	0.003	0.003	0.000	0.000	0.000	0.000
158	A	179	ARG	1	0.889	0.960	28.795	0.009	0.009	0.000	0.000	0.000	0.000
159	A	180	ASN	0	-0.022	-0.024	28.945	0.000	0.000	0.000	0.000	0.000	0.000
160	A	181	GLY	0	-0.017	-0.019	27.687	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	182	PHE	0	-0.007	-0.002	21.991	0.007	0.007	0.000	0.000	0.000	0.000
162	A	183	TYR	0	-0.058	-0.037	27.385	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	184	LEU	0	0.029	0.007	21.248	0.005	0.005	0.000	0.000	0.000	0.000
164	A	185	ALA	0	-0.005	-0.010	25.614	0.001	0.001	0.000	0.000	0.000	0.000
165	A	186	PHE	0	0.029	0.010	21.311	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	187	GLN	0	0.044	0.011	26.420	0.003	0.003	0.000	0.000	0.000	0.000
167	A	188	ASP	-1	-0.688	-0.848	27.923	-0.070	-0.070	0.000	0.000	0.000	0.000
168	A	189	TYR	0	-0.086	-0.065	27.059	0.006	0.006	0.000	0.000	0.000	0.000
169	A	190	GLY	0	0.004	-0.006	32.568	0.004	0.004	0.000	0.000	0.000	0.000
170	A	191	GLY	0	0.014	0.011	29.927	0.002	0.002	0.000	0.000	0.000	0.000
171	A	193	MET	0	-0.026	-0.002	25.200	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	194	SER	0	0.015	0.006	25.031	0.002	0.002	0.000	0.000	0.000	0.000
173	A	195	LEU	0	-0.026	-0.019	20.975	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	196	ILE	0	-0.002	-0.022	20.139	0.005	0.005	0.000	0.000	0.000	0.000
175	A	197	ALA	0	0.030	0.002	18.228	0.000	0.000	0.000	0.000	0.000	0.000
176	A	198	VAL	0	-0.030	-0.003	18.504	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	199	ARG	1	0.882	0.958	11.111	0.369	0.369	0.000	0.000	0.000	0.000
178	A	200	VAL	0	-0.041	-0.019	16.358	0.000	0.000	0.000	0.000	0.000	0.000
179	A	201	PHE	0	0.041	0.020	10.916	0.007	0.007	0.000	0.000	0.000	0.000
180	A	202	TYR	0	-0.011	-0.009	15.606	0.024	0.024	0.000	0.000	0.000	0.000
181	A	203	ARG	1	1.017	1.001	9.212	-0.027	-0.027	0.000	0.000	0.000	0.000
182	A	204	LYS	1	0.944	0.985	14.049	0.122	0.122	0.000	0.000	0.000	0.000
183	A	205	CYS	0	-0.001	-0.017	14.813	0.025	0.025	0.000	0.000	0.000	0.000
184	A	206	PRO	0	-0.012	0.005	16.312	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	207	ARG	1	0.986	1.009	19.200	-0.030	-0.030	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:21:ALA)