FMO DATABASE

FMODB ID: GQK61

Calculation Name: 3ETP-A-Xray308

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	185
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2087333.165683
FMO2-HF: Nuclear repulsion	2010121.256585
FMO2-HF: Total energy	-77211.909098
FMO2-MP2: Total energy	-77430.198793

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.
-3.908	-1.8	0.057	-0.908	-1.255	-0.001

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 : -0.008

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	-0.039	-0.023	3.769	-1.582	-0.325	0.007	-0.544	-0.720	0.002
4	A	24	ILE	0	0.014	0.001	3.325	-1.694	-0.951	0.050	-0.353	-0.438	-0.003
5	A	25	SER	0	0.015	0.016	4.529	0.183	0.291	0.000	-0.011	-0.097	0.000
6	A	26	ASP	-1	-0.944	-0.976	5.983	0.161	0.161	0.000	0.000	0.000	0.000
7	A	27	PRO	0	-0.004	0.002	9.701	-0.079	-0.079	0.000	0.000	0.000	0.000
8	A	28	GLU	-1	-0.864	-0.944	9.474	-0.348	-0.348	0.000	0.000	0.000	0.000
9	A	29	GLU	-1	-0.987	-0.993	13.379	-0.134	-0.134	0.000	0.000	0.000	0.000
10	A	30	THR	0	0.049	0.016	15.924	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	31	LEU	0	-0.117	-0.069	17.923	0.018	0.018	0.000	0.000	0.000	0.000
12	A	32	MET	0	-0.051	-0.026	20.047	0.009	0.009	0.000	0.000	0.000	0.000
13	A	33	ASP	-1	-0.743	-0.849	17.844	-0.256	-0.256	0.000	0.000	0.000	0.000
14	A	34	SER	0	0.032	0.019	20.458	0.004	0.004	0.000	0.000	0.000	0.000
15	A	35	THR	0	-0.062	-0.065	18.944	0.007	0.007	0.000	0.000	0.000	0.000
16	A	36	THR	0	-0.037	-0.017	20.498	0.007	0.007	0.000	0.000	0.000	0.000
17	A	37	ALA	0	-0.037	0.000	23.206	0.013	0.013	0.000	0.000	0.000	0.000
18	A	38	THR	0	0.034	0.013	26.518	0.001	0.001	0.000	0.000	0.000	0.000
19	A	39	ALA	0	-0.026	-0.019	29.258	0.002	0.002	0.000	0.000	0.000	0.000
20	A	40	GLU	-1	-0.903	-0.949	30.347	-0.086	-0.086	0.000	0.000	0.000	0.000
21	A	41	LEU	0	-0.010	-0.009	25.911	0.003	0.003	0.000	0.000	0.000	0.000
22	A	42	GLY	0	-0.012	-0.008	29.997	0.004	0.004	0.000	0.000	0.000	0.000
23	A	43	TRP	0	-0.063	-0.038	23.528	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	0.071	0.044	32.591	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	46	HIS	1	0.810	0.938	34.372	0.049	0.049	0.000	0.000	0.000	0.000
27	A	47	PRO	0	0.021	-0.010	35.462	0.000	0.000	0.000	0.000	0.000	0.000
28	A	48	PRO	0	0.050	-0.007	36.967	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	49	SER	0	0.017	0.026	38.305	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	50	GLY	0	0.033	0.029	35.161	0.000	0.000	0.000	0.000	0.000	0.000
31	A	51	TRP	0	-0.061	-0.045	26.164	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	52	GLU	-1	-0.908	-0.961	32.082	-0.074	-0.074	0.000	0.000	0.000	0.000
33	A	53	GLU	-1	-0.825	-0.925	30.147	-0.104	-0.104	0.000	0.000	0.000	0.000
34	A	54	VAL	0	0.004	0.000	29.913	0.004	0.004	0.000	0.000	0.000	0.000
35	A	55	SER	0	-0.043	-0.027	29.135	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	56	GLY	0	0.028	0.012	27.832	0.006	0.006	0.000	0.000	0.000	0.000
37	A	57	TYR	0	0.012	-0.025	26.400	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	58	ASP	-1	-0.845	-0.934	21.969	-0.210	-0.210	0.000	0.000	0.000	0.000
39	A	59	GLU	-1	-0.854	-0.924	19.424	-0.278	-0.278	0.000	0.000	0.000	0.000
40	A	60	ASN	0	-0.102	-0.053	21.156	0.011	0.011	0.000	0.000	0.000	0.000
41	A	61	MET	0	-0.070	-0.032	25.316	0.014	0.014	0.000	0.000	0.000	0.000
42	A	62	ASN	0	-0.016	0.022	23.758	0.008	0.008	0.000	0.000	0.000	0.000
43	A	63	THR	0	-0.067	-0.017	25.969	0.001	0.001	0.000	0.000	0.000	0.000
44	A	64	ILE	0	0.001	0.023	21.587	0.000	0.000	0.000	0.000	0.000	0.000
45	A	65	ARG	1	0.831	0.922	25.241	0.124	0.124	0.000	0.000	0.000	0.000
46	A	66	THR	0	-0.037	-0.009	24.412	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	67	TYR	0	0.031	0.011	26.166	0.011	0.011	0.000	0.000	0.000	0.000
48	A	68	GLN	0	-0.018	-0.004	26.983	-0.017	-0.017	0.000	0.000	0.000	0.000
49	A	69	VAL	0	0.050	0.024	29.221	0.007	0.007	0.000	0.000	0.000	0.000
50	A	192	CYS	0	-0.113	-0.056	29.441	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	71	ASN	0	0.028	0.018	33.172	0.001	0.001	0.000	0.000	0.000	0.000
52	A	72	VAL	0	-0.002	0.000	33.424	0.003	0.003	0.000	0.000	0.000	0.000
53	A	73	PHE	0	-0.070	-0.044	35.952	0.004	0.004	0.000	0.000	0.000	0.000
54	A	74	GLU	-1	-0.925	-0.948	38.905	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	75	SER	0	-0.016	-0.014	39.162	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	76	SER	0	-0.055	-0.041	39.410	0.000	0.000	0.000	0.000	0.000	0.000
57	A	77	GLN	0	0.075	0.073	35.205	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	78	ASN	0	0.053	0.027	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	-0.068	-0.018	30.619	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	81	LEU	0	0.014	0.034	26.715	0.001	0.001	0.000	0.000	0.000	0.000
62	A	82	ARG	1	0.887	0.928	28.604	0.051	0.051	0.000	0.000	0.000	0.000
63	A	83	THR	0	0.017	0.011	24.541	0.000	0.000	0.000	0.000	0.000	0.000
64	A	84	LYS	1	0.929	0.965	28.026	0.085	0.085	0.000	0.000	0.000	0.000
65	A	85	PHE	0	-0.008	0.018	28.108	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	86	ILE	0	-0.011	0.003	23.029	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	87	ARG	1	0.901	0.943	26.622	0.064	0.064	0.000	0.000	0.000	0.000
68	A	88	ARG	1	0.954	0.969	24.055	0.009	0.009	0.000	0.000	0.000	0.000
69	A	89	ARG	1	0.898	0.940	23.523	0.079	0.079	0.000	0.000	0.000	0.000
70	A	90	GLY	0	0.043	0.024	23.897	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	91	ALA	0	0.022	0.032	19.956	0.012	0.012	0.000	0.000	0.000	0.000
72	A	92	HIS	0	-0.002	-0.002	21.122	0.004	0.004	0.000	0.000	0.000	0.000
73	A	93	ARG	1	0.924	0.954	16.261	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	94	ILE	0	-0.031	0.001	18.334	-0.010	-0.010	0.000	0.000	0.000	0.000
75	A	95	HIS	0	-0.020	-0.004	12.972	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	96	VAL	0	0.011	-0.009	15.465	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	97	GLU	-1	-0.895	-0.952	11.322	-0.444	-0.444	0.000	0.000	0.000	0.000
78	A	98	MET	0	-0.016	-0.002	14.526	0.023	0.023	0.000	0.000	0.000	0.000
79	A	99	LYS	1	0.984	1.007	13.230	0.395	0.395	0.000	0.000	0.000	0.000
80	A	100	PHE	0	0.016	0.002	17.083	0.025	0.025	0.000	0.000	0.000	0.000
81	A	101	SER	0	-0.019	0.000	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	0.011	0.011	0.000	0.000	0.000	0.000
83	A	103	ARG	1	0.825	0.902	24.583	0.082	0.082	0.000	0.000	0.000	0.000
84	A	104	ASP	-1	-0.865	-0.907	25.619	-0.096	-0.096	0.000	0.000	0.000	0.000
85	A	115	CYS	0	-0.017	-0.004	27.971	0.001	0.001	0.000	0.000	0.000	0.000
86	A	106	SER	0	-0.014	-0.003	29.917	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	-0.032	0.000	31.893	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	109	PRO	0	0.025	-0.007	34.690	0.004	0.004	0.000	0.000	0.000	0.000
90	A	110	SER	0	-0.021	-0.028	38.296	0.001	0.001	0.000	0.000	0.000	0.000
91	A	111	VAL	0	-0.010	0.023	34.445	0.002	0.002	0.000	0.000	0.000	0.000
92	A	112	PRO	0	0.032	0.023	37.337	0.004	0.004	0.000	0.000	0.000	0.000
93	A	113	GLY	0	0.011	-0.013	37.113	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	114	SER	0	-0.068	-0.030	36.721	0.001	0.001	0.000	0.000	0.000	0.000
95	A	116	LYS	1	0.943	0.960	29.612	0.044	0.044	0.000	0.000	0.000	0.000
96	A	117	GLU	-1	-0.797	-0.898	26.082	-0.081	-0.081	0.000	0.000	0.000	0.000
97	A	118	THR	0	-0.012	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	-0.021	0.027	23.952	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	121	LEU	0	0.051	0.031	19.559	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	122	TYR	0	-0.062	-0.048	23.664	0.012	0.012	0.000	0.000	0.000	0.000
102	A	123	TYR	0	0.005	-0.007	24.100	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	124	TYR	0	0.007	0.005	26.168	0.008	0.008	0.000	0.000	0.000	0.000
104	A	125	GLU	-1	-0.842	-0.934	27.764	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	126	ALA	0	-0.003	-0.011	29.808	0.002	0.002	0.000	0.000	0.000	0.000
106	A	127	ASP	-1	-0.835	-0.919	31.809	-0.019	-0.019	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	-0.861	-0.891	33.809	-0.051	-0.051	0.000	0.000	0.000	0.000
109	A	130	LEU	0	0.014	0.010	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	0.036	0.010	36.561	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	133	LYS	1	0.965	0.957	37.888	0.041	0.041	0.000	0.000	0.000	0.000
113	A	134	THR	0	-0.058	-0.021	39.497	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	135	PHE	0	0.038	0.059	37.660	0.002	0.002	0.000	0.000	0.000	0.000
115	A	136	PRO	0	0.053	0.011	33.746	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	137	ASN	0	0.031	0.010	36.755	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	138	TRP	0	-0.029	-0.031	32.618	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	139	MET	0	-0.025	-0.014	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	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	141	ASN	0	-0.053	-0.002	32.610	0.002	0.002	0.000	0.000	0.000	0.000
121	A	142	PRO	0	-0.022	-0.022	34.658	0.000	0.000	0.000	0.000	0.000	0.000
122	A	143	TRP	0	-0.060	-0.027	28.179	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	144	VAL	0	0.046	0.012	25.965	0.003	0.003	0.000	0.000	0.000	0.000
124	A	145	LYS	1	0.942	0.981	25.341	0.025	0.025	0.000	0.000	0.000	0.000
125	A	146	VAL	0	-0.089	-0.042	19.703	0.007	0.007	0.000	0.000	0.000	0.000
126	A	147	ASP	-1	-0.779	-0.880	19.456	-0.044	-0.044	0.000	0.000	0.000	0.000
127	A	148	THR	0	-0.097	-0.075	22.243	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	149	ILE	0	-0.047	-0.022	18.213	0.000	0.000	0.000	0.000	0.000	0.000
129	A	150	ALA	0	0.026	-0.011	19.559	0.007	0.007	0.000	0.000	0.000	0.000
130	A	151	ALA	0	-0.023	-0.009	18.612	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	152	ASP	-1	-0.830	-0.878	13.534	-0.226	-0.226	0.000	0.000	0.000	0.000
132	A	153	GLU	-1	-0.977	-1.003	16.425	-0.103	-0.103	0.000	0.000	0.000	0.000
133	A	154	SER	0	-0.087	-0.048	11.849	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	155	ILE	0	-0.037	-0.011	13.885	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	156	SER	0	-0.031	-0.017	12.953	-0.039	-0.039	0.000	0.000	0.000	0.000
136	A	157	GLN	0	-0.051	-0.063	14.932	0.066	0.066	0.000	0.000	0.000	0.000
137	A	158	VAL	0	0.025	0.026	17.344	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	159	ASP	-1	-0.876	-0.946	19.723	-0.165	-0.165	0.000	0.000	0.000	0.000
139	A	160	LEU	0	0.003	0.002	22.392	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	161	GLY	0	-0.034	-0.025	25.631	0.011	0.011	0.000	0.000	0.000	0.000
141	A	162	GLY	0	-0.048	-0.027	28.789	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	163	ARG	1	0.937	0.967	27.575	0.115	0.115	0.000	0.000	0.000	0.000
143	A	164	VAL	0	0.104	0.057	21.808	-0.008	-0.008	0.000	0.000	0.000	0.000
144	A	165	MET	0	-0.088	-0.032	22.109	0.013	0.013	0.000	0.000	0.000	0.000
145	A	166	LYS	1	0.973	0.975	19.677	0.172	0.172	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	0.059	0.035	15.521	-0.043	-0.043	0.000	0.000	0.000	0.000
148	A	169	THR	0	-0.002	-0.019	11.366	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	170	GLU	-1	-0.813	-0.875	12.729	-0.224	-0.224	0.000	0.000	0.000	0.000
150	A	171	VAL	0	0.010	-0.003	9.996	0.008	0.008	0.000	0.000	0.000	0.000
151	A	172	ARG	1	0.769	0.871	13.031	0.158	0.158	0.000	0.000	0.000	0.000
152	A	173	SER	0	0.000	-0.008	14.625	0.001	0.001	0.000	0.000	0.000	0.000
153	A	174	PHE	0	-0.008	-0.004	16.572	0.013	0.013	0.000	0.000	0.000	0.000
154	A	175	GLY	0	0.013	0.011	20.121	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	176	PRO	0	-0.030	-0.021	22.443	0.007	0.007	0.000	0.000	0.000	0.000
156	A	177	VAL	0	-0.007	0.010	23.950	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	178	SER	0	-0.052	-0.045	25.692	0.003	0.003	0.000	0.000	0.000	0.000
158	A	179	ARG	1	0.886	0.957	28.795	0.012	0.012	0.000	0.000	0.000	0.000
159	A	180	ASN	0	-0.022	-0.024	28.945	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	181	GLY	0	-0.011	-0.016	27.686	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	182	PHE	0	-0.005	-0.002	21.991	0.007	0.007	0.000	0.000	0.000	0.000
162	A	183	TYR	0	-0.062	-0.038	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	0.004	0.004	0.000	0.000	0.000	0.000
164	A	185	ALA	0	-0.001	-0.009	25.614	0.001	0.001	0.000	0.000	0.000	0.000
165	A	186	PHE	0	0.027	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	-0.689	-0.849	27.923	-0.072	-0.072	0.000	0.000	0.000	0.000
168	A	189	TYR	0	-0.089	-0.065	27.058	0.007	0.007	0.000	0.000	0.000	0.000
169	A	190	GLY	0	0.008	-0.005	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	-0.025	-0.002	25.200	-0.009	-0.009	0.000	0.000	0.000	0.000
172	A	194	SER	0	0.014	0.006	25.031	0.002	0.002	0.000	0.000	0.000	0.000
173	A	195	LEU	0	-0.021	-0.017	20.975	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	196	ILE	0	-0.004	-0.022	20.140	0.005	0.005	0.000	0.000	0.000	0.000
175	A	197	ALA	0	0.025	0.001	18.228	0.000	0.000	0.000	0.000	0.000	0.000
176	A	198	VAL	0	-0.028	-0.003	18.503	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	199	ARG	1	0.882	0.957	11.111	0.384	0.384	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	0.038	0.020	10.916	0.006	0.006	0.000	0.000	0.000	0.000
180	A	202	TYR	0	-0.007	-0.009	15.606	0.024	0.024	0.000	0.000	0.000	0.000
181	A	203	ARG	1	1.010	0.997	9.212	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	204	LYS	1	0.936	0.979	14.049	0.130	0.130	0.000	0.000	0.000	0.000
183	A	205	CYS	0	-0.018	-0.027	14.816	0.023	0.023	0.000	0.000	0.000	0.000
184	A	206	PRO	0	-0.051	-0.018	16.313	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	207	ARG	0	0.063	0.055	19.200	0.065	0.065	0.000	0.000	0.000	0.000

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