FMO DATABASE

FMODB ID: 1499Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2086233.874569
FMO2-HF: Nuclear repulsion	2009018.890894
FMO2-HF: Total energy	-77214.983676
FMO2-MP2: Total energy	-77433.083717

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.
-4.191	-2.068	0.065	-0.992	-1.196	-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 : 0.006 / q_NPA : -0.013

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	-0.030	-0.010	3.435	-1.923	-0.460	0.013	-0.671	-0.805	0.001
4	A	24	ILE	0	0.007	-0.003	3.341	-1.964	-1.304	0.052	-0.321	-0.391	-0.002
5	A	25	SER	0	0.014	0.015	5.283	0.314	0.314	0.000	0.000	0.000	0.000
6	A	26	ASP	-1	-0.914	-0.963	6.400	0.059	0.059	0.000	0.000	0.000	0.000
7	A	27	PRO	0	0.002	-0.004	10.059	-0.083	-0.083	0.000	0.000	0.000	0.000
8	A	28	GLU	-1	-0.745	-0.855	9.994	-0.392	-0.392	0.000	0.000	0.000	0.000
9	A	29	GLU	-1	-0.837	-0.897	13.806	-0.136	-0.136	0.000	0.000	0.000	0.000
10	A	30	THR	0	0.003	-0.008	15.982	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	31	LEU	0	-0.070	-0.034	18.100	0.016	0.016	0.000	0.000	0.000	0.000
12	A	32	MET	0	-0.011	-0.016	20.434	0.015	0.015	0.000	0.000	0.000	0.000
13	A	33	ASP	-1	-0.780	-0.873	17.450	-0.271	-0.271	0.000	0.000	0.000	0.000
14	A	34	SER	0	0.037	0.025	20.533	0.005	0.005	0.000	0.000	0.000	0.000
15	A	35	THR	0	-0.026	-0.038	18.819	0.009	0.009	0.000	0.000	0.000	0.000
16	A	36	THR	0	-0.058	-0.038	20.865	0.008	0.008	0.000	0.000	0.000	0.000
17	A	37	ALA	0	-0.026	-0.001	23.478	0.012	0.012	0.000	0.000	0.000	0.000
18	A	38	THR	0	0.044	0.023	26.828	0.001	0.001	0.000	0.000	0.000	0.000
19	A	39	ALA	0	-0.032	-0.011	29.540	0.004	0.004	0.000	0.000	0.000	0.000
20	A	40	GLU	-1	-0.837	-0.933	30.378	-0.089	-0.089	0.000	0.000	0.000	0.000
21	A	41	LEU	0	-0.009	-0.003	25.741	0.000	0.000	0.000	0.000	0.000	0.000
22	A	42	GLY	0	-0.010	0.009	29.762	0.003	0.003	0.000	0.000	0.000	0.000
23	A	43	TRP	0	-0.048	-0.040	23.393	0.003	0.003	0.000	0.000	0.000	0.000
24	A	44	MET	0	-0.036	-0.010	31.258	0.004	0.004	0.000	0.000	0.000	0.000
25	A	45	VAL	0	0.049	0.029	32.973	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	46	HIS	1	0.837	0.943	34.629	0.059	0.059	0.000	0.000	0.000	0.000
27	A	47	PRO	0	0.045	0.017	35.664	-0.001	-0.001	0.000	0.000	0.000	0.000
28	A	48	PRO	0	-0.002	-0.031	37.255	-0.003	-0.003	0.000	0.000	0.000	0.000
29	A	49	SER	0	0.032	0.023	38.990	0.000	0.000	0.000	0.000	0.000	0.000
30	A	50	GLY	0	0.018	0.028	35.347	0.000	0.000	0.000	0.000	0.000	0.000
31	A	51	TRP	0	-0.056	-0.046	26.330	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	52	GLU	-1	-0.860	-0.916	32.385	-0.082	-0.082	0.000	0.000	0.000	0.000
33	A	53	GLU	-1	-0.770	-0.873	29.896	-0.110	-0.110	0.000	0.000	0.000	0.000
34	A	54	VAL	0	-0.005	-0.001	29.792	0.005	0.005	0.000	0.000	0.000	0.000
35	A	55	SER	0	-0.026	-0.008	28.762	-0.009	-0.009	0.000	0.000	0.000	0.000
36	A	56	GLY	0	0.017	-0.002	27.959	0.007	0.007	0.000	0.000	0.000	0.000
37	A	57	TYR	0	-0.086	-0.034	26.493	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	58	ASP	-1	-0.732	-0.852	22.195	-0.203	-0.203	0.000	0.000	0.000	0.000
39	A	59	GLU	-1	-0.911	-0.972	19.792	-0.259	-0.259	0.000	0.000	0.000	0.000
40	A	60	ASN	0	-0.103	-0.055	21.214	0.012	0.012	0.000	0.000	0.000	0.000
41	A	61	MET	0	-0.070	-0.034	25.339	0.014	0.014	0.000	0.000	0.000	0.000
42	A	62	ASN	0	-0.039	-0.016	23.143	0.020	0.020	0.000	0.000	0.000	0.000
43	A	63	THR	0	-0.026	-0.025	25.970	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	64	ILE	0	0.033	0.036	20.897	0.002	0.002	0.000	0.000	0.000	0.000
45	A	65	ARG	1	0.828	0.925	24.962	0.126	0.126	0.000	0.000	0.000	0.000
46	A	66	THR	0	-0.039	-0.021	24.211	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	67	TYR	0	-0.008	-0.043	25.987	0.012	0.012	0.000	0.000	0.000	0.000
48	A	68	GLN	0	-0.062	-0.037	26.957	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	69	VAL	0	0.036	0.019	29.351	0.007	0.007	0.000	0.000	0.000	0.000
50	A	70	CYS	0	-0.103	-0.056	29.655	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	71	ASN	0	0.020	0.007	33.368	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	72	VAL	0	-0.018	-0.007	33.201	0.004	0.004	0.000	0.000	0.000	0.000
53	A	73	PHE	0	-0.046	-0.031	35.812	0.003	0.003	0.000	0.000	0.000	0.000
54	A	74	GLU	-1	-0.875	-0.912	38.846	-0.052	-0.052	0.000	0.000	0.000	0.000
55	A	75	SER	0	0.000	-0.009	39.224	0.000	0.000	0.000	0.000	0.000	0.000
56	A	76	SER	0	-0.058	-0.053	39.730	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	77	GLN	0	0.003	0.035	35.515	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	78	ASN	0	0.045	0.010	34.710	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	79	ASN	0	-0.045	-0.023	32.884	0.005	0.005	0.000	0.000	0.000	0.000
60	A	80	TRP	0	-0.054	-0.015	30.601	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	81	LEU	0	0.003	0.021	27.175	0.002	0.002	0.000	0.000	0.000	0.000
62	A	82	ARG	1	0.876	0.932	29.057	0.061	0.061	0.000	0.000	0.000	0.000
63	A	83	THR	0	-0.004	0.002	25.029	0.002	0.002	0.000	0.000	0.000	0.000
64	A	84	LYS	1	0.834	0.918	28.454	0.095	0.095	0.000	0.000	0.000	0.000
65	A	85	PHE	0	-0.023	0.002	28.594	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	86	ILE	0	-0.021	0.004	23.481	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	87	ARG	1	0.945	0.970	26.894	0.073	0.073	0.000	0.000	0.000	0.000
68	A	88	ARG	1	0.872	0.888	24.620	0.027	0.027	0.000	0.000	0.000	0.000
69	A	89	ARG	1	0.826	0.918	23.502	0.104	0.104	0.000	0.000	0.000	0.000
70	A	90	GLY	0	0.045	0.029	23.937	-0.003	-0.003	0.000	0.000	0.000	0.000
71	A	91	ALA	0	0.008	0.026	20.712	0.009	0.009	0.000	0.000	0.000	0.000
72	A	92	HIS	0	0.014	0.015	21.618	0.004	0.004	0.000	0.000	0.000	0.000
73	A	93	ARG	1	0.856	0.916	16.779	0.047	0.047	0.000	0.000	0.000	0.000
74	A	94	ILE	0	-0.015	0.014	18.618	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	95	HIS	0	-0.010	-0.012	13.189	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	96	VAL	0	0.014	-0.003	15.627	0.002	0.002	0.000	0.000	0.000	0.000
77	A	97	GLU	-1	-0.797	-0.874	12.077	-0.474	-0.474	0.000	0.000	0.000	0.000
78	A	98	MET	0	-0.029	-0.013	14.716	0.033	0.033	0.000	0.000	0.000	0.000
79	A	99	LYS	1	0.910	0.958	12.545	0.423	0.423	0.000	0.000	0.000	0.000
80	A	100	PHE	0	0.010	-0.001	17.011	0.023	0.023	0.000	0.000	0.000	0.000
81	A	101	SER	0	0.015	0.005	19.801	-0.009	-0.009	0.000	0.000	0.000	0.000
82	A	102	VAL	0	-0.004	-0.013	22.384	0.009	0.009	0.000	0.000	0.000	0.000
83	A	103	ARG	1	0.823	0.914	24.795	0.086	0.086	0.000	0.000	0.000	0.000
84	A	104	ASP	-1	-0.830	-0.912	25.234	-0.110	-0.110	0.000	0.000	0.000	0.000
85	A	105	CYS	0	-0.003	0.029	27.930	0.001	0.001	0.000	0.000	0.000	0.000
86	A	106	SER	0	-0.004	-0.003	29.078	0.003	0.003	0.000	0.000	0.000	0.000
87	A	107	SER	0	-0.026	-0.014	29.722	0.002	0.002	0.000	0.000	0.000	0.000
88	A	108	ILE	0	-0.017	0.001	31.824	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	109	PRO	0	-0.003	-0.015	34.676	0.004	0.004	0.000	0.000	0.000	0.000
90	A	110	SER	0	-0.023	-0.024	38.345	0.000	0.000	0.000	0.000	0.000	0.000
91	A	111	VAL	0	0.018	0.029	34.415	0.001	0.001	0.000	0.000	0.000	0.000
92	A	112	PRO	0	0.016	0.027	37.440	0.003	0.003	0.000	0.000	0.000	0.000
93	A	113	GLY	0	0.028	0.000	37.031	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	114	SER	0	-0.007	-0.013	36.453	0.000	0.000	0.000	0.000	0.000	0.000
95	A	116	LYS	1	0.797	0.882	29.280	0.059	0.059	0.000	0.000	0.000	0.000
96	A	117	GLU	-1	-0.805	-0.906	26.005	-0.087	-0.087	0.000	0.000	0.000	0.000
97	A	118	THR	0	-0.023	-0.017	23.935	-0.007	-0.007	0.000	0.000	0.000	0.000
98	A	119	PHE	0	-0.014	-0.005	20.388	0.006	0.006	0.000	0.000	0.000	0.000
99	A	120	ASN	0	-0.027	0.020	23.906	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	121	LEU	0	0.029	0.015	19.796	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	122	TYR	0	-0.026	-0.029	23.888	0.010	0.010	0.000	0.000	0.000	0.000
102	A	123	TYR	0	-0.002	-0.003	24.378	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	124	TYR	0	0.015	0.010	26.439	0.008	0.008	0.000	0.000	0.000	0.000
104	A	125	GLU	-1	-0.747	-0.869	28.235	-0.040	-0.040	0.000	0.000	0.000	0.000
105	A	126	ALA	0	-0.019	-0.019	30.372	0.003	0.003	0.000	0.000	0.000	0.000
106	A	127	ASP	-1	-0.794	-0.901	32.234	-0.034	-0.034	0.000	0.000	0.000	0.000
107	A	128	PHE	0	-0.024	-0.016	34.639	0.001	0.001	0.000	0.000	0.000	0.000
108	A	129	ASP	-1	-0.830	-0.888	33.952	-0.064	-0.064	0.000	0.000	0.000	0.000
109	A	130	LEU	0	0.009	0.004	35.260	0.003	0.003	0.000	0.000	0.000	0.000
110	A	131	ALA	0	-0.021	0.008	34.916	0.002	0.002	0.000	0.000	0.000	0.000
111	A	132	THR	0	0.023	0.007	36.914	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	133	LYS	1	0.995	0.981	38.046	0.047	0.047	0.000	0.000	0.000	0.000
113	A	134	THR	0	-0.059	-0.020	39.904	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	135	PHE	0	0.045	0.051	38.409	0.001	0.001	0.000	0.000	0.000	0.000
115	A	136	PRO	0	0.046	0.015	33.931	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	137	ASN	0	0.029	-0.004	36.426	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	138	TRP	0	-0.031	-0.033	32.894	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	139	MET	0	-0.027	-0.013	34.628	0.001	0.001	0.000	0.000	0.000	0.000
119	A	140	GLU	-1	-0.859	-0.942	30.119	-0.045	-0.045	0.000	0.000	0.000	0.000
120	A	141	ASN	0	-0.044	-0.001	32.665	0.004	0.004	0.000	0.000	0.000	0.000
121	A	142	PRO	0	-0.032	-0.021	34.685	0.001	0.001	0.000	0.000	0.000	0.000
122	A	143	TRP	0	-0.053	-0.026	28.625	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	144	VAL	0	0.042	0.024	26.421	0.003	0.003	0.000	0.000	0.000	0.000
124	A	145	LYS	1	0.888	0.941	25.159	0.052	0.052	0.000	0.000	0.000	0.000
125	A	146	VAL	0	-0.086	-0.040	19.830	0.005	0.005	0.000	0.000	0.000	0.000
126	A	147	ASP	-1	-0.763	-0.876	19.296	-0.096	-0.096	0.000	0.000	0.000	0.000
127	A	148	THR	0	-0.086	-0.070	22.162	0.005	0.005	0.000	0.000	0.000	0.000
128	A	149	ILE	0	-0.007	0.014	17.979	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	150	ALA	0	0.048	0.009	19.489	0.012	0.012	0.000	0.000	0.000	0.000
130	A	151	ALA	0	-0.009	-0.005	18.848	-0.019	-0.019	0.000	0.000	0.000	0.000
131	A	152	ASP	-1	-0.832	-0.897	14.162	-0.238	-0.238	0.000	0.000	0.000	0.000
132	A	153	GLU	-1	-0.918	-0.965	16.320	-0.136	-0.136	0.000	0.000	0.000	0.000
133	A	154	SER	0	-0.101	-0.051	11.297	-0.029	-0.029	0.000	0.000	0.000	0.000
134	A	155	ILE	0	-0.100	-0.048	13.290	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	156	SER	0	-0.026	-0.008	12.913	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	157	GLN	0	-0.001	-0.031	14.935	0.063	0.063	0.000	0.000	0.000	0.000
137	A	158	VAL	0	0.046	0.035	17.318	-0.028	-0.028	0.000	0.000	0.000	0.000
138	A	159	ASP	-1	-0.864	-0.942	19.795	-0.148	-0.148	0.000	0.000	0.000	0.000
139	A	160	LEU	0	0.002	-0.005	23.013	-0.005	-0.005	0.000	0.000	0.000	0.000
140	A	161	GLY	0	-0.006	-0.002	25.829	0.010	0.010	0.000	0.000	0.000	0.000
141	A	162	GLY	0	-0.016	-0.007	28.543	0.008	0.008	0.000	0.000	0.000	0.000
142	A	163	ARG	1	0.894	0.939	27.462	0.122	0.122	0.000	0.000	0.000	0.000
143	A	164	VAL	0	0.021	0.037	21.554	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	165	MET	0	-0.044	-0.017	22.385	0.014	0.014	0.000	0.000	0.000	0.000
145	A	166	LYS	1	0.921	0.948	19.753	0.169	0.169	0.000	0.000	0.000	0.000
146	A	167	ILE	0	-0.031	0.000	16.470	0.023	0.023	0.000	0.000	0.000	0.000
147	A	168	ASN	0	0.081	0.045	15.904	-0.033	-0.033	0.000	0.000	0.000	0.000
148	A	169	THR	0	-0.004	-0.020	11.353	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	170	GLU	-1	-0.762	-0.840	12.719	-0.246	-0.246	0.000	0.000	0.000	0.000
150	A	171	VAL	0	-0.038	-0.021	10.057	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	172	ARG	1	0.742	0.838	12.978	0.202	0.202	0.000	0.000	0.000	0.000
152	A	173	SER	0	0.026	0.012	14.848	0.000	0.000	0.000	0.000	0.000	0.000
153	A	174	PHE	0	-0.005	0.003	16.748	0.016	0.016	0.000	0.000	0.000	0.000
154	A	175	GLY	0	0.036	0.008	20.376	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	176	PRO	0	-0.031	-0.016	22.692	0.006	0.006	0.000	0.000	0.000	0.000
156	A	177	VAL	0	-0.035	0.000	23.312	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	178	SER	0	-0.083	-0.058	25.999	0.004	0.004	0.000	0.000	0.000	0.000
158	A	179	ARG	1	0.924	0.966	29.273	0.029	0.029	0.000	0.000	0.000	0.000
159	A	180	ASN	0	-0.039	-0.025	29.526	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	181	GLY	0	-0.010	-0.016	28.034	-0.006	-0.006	0.000	0.000	0.000	0.000
161	A	182	PHE	0	-0.031	-0.003	22.492	0.006	0.006	0.000	0.000	0.000	0.000
162	A	183	TYR	0	-0.041	-0.038	27.811	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	184	LEU	0	0.026	0.003	21.362	0.002	0.002	0.000	0.000	0.000	0.000
164	A	185	ALA	0	-0.016	-0.013	25.805	0.003	0.003	0.000	0.000	0.000	0.000
165	A	186	PHE	0	0.031	0.008	21.917	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	187	GLN	0	0.004	0.012	26.602	0.004	0.004	0.000	0.000	0.000	0.000
167	A	188	ASP	-1	-0.666	-0.834	28.121	-0.082	-0.082	0.000	0.000	0.000	0.000
168	A	189	TYR	0	-0.063	-0.046	27.051	0.004	0.004	0.000	0.000	0.000	0.000
169	A	190	GLY	0	-0.001	0.002	32.612	0.004	0.004	0.000	0.000	0.000	0.000
170	A	191	GLY	0	0.036	0.020	29.913	0.002	0.002	0.000	0.000	0.000	0.000
171	A	193	MET	0	-0.021	0.003	25.378	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	194	SER	0	0.033	0.010	25.210	0.004	0.004	0.000	0.000	0.000	0.000
173	A	195	LEU	0	-0.017	-0.005	21.056	-0.015	-0.015	0.000	0.000	0.000	0.000
174	A	196	ILE	0	0.007	-0.012	20.539	0.007	0.007	0.000	0.000	0.000	0.000
175	A	197	ALA	0	0.042	0.014	18.086	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	198	VAL	0	-0.028	-0.013	18.510	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	199	ARG	1	0.807	0.906	11.134	0.413	0.413	0.000	0.000	0.000	0.000
178	A	200	VAL	0	-0.004	-0.007	16.975	0.000	0.000	0.000	0.000	0.000	0.000
179	A	201	PHE	0	0.009	-0.007	11.863	0.009	0.009	0.000	0.000	0.000	0.000
180	A	202	TYR	0	-0.012	-0.015	15.928	0.018	0.018	0.000	0.000	0.000	0.000
181	A	203	ARG	1	0.899	0.943	9.093	0.291	0.291	0.000	0.000	0.000	0.000
182	A	204	LYS	1	0.847	0.921	14.295	0.154	0.154	0.000	0.000	0.000	0.000
183	A	205	CYS	0	-0.031	-0.028	15.686	0.016	0.016	0.000	0.000	0.000	0.000
184	A	206	PRO	0	0.029	0.019	16.214	0.000	0.000	0.000	0.000	0.000	0.000
185	A	207	ARG	1	0.925	0.972	19.228	0.003	0.003	0.000	0.000	0.000	0.000

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