FMO DATABASE

FMODB ID: VRYY1

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	OptHSide
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	-2089491.085642
FMO2-HF: Nuclear repulsion	2012277.069954
FMO2-HF: Total energy	-77214.015687
FMO2-MP2: Total energy	-77432.205516

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.
-3.512	-1.455	0.051	-0.867	-1.242	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 : -0.009 / q_NPA : -0.015

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	3.779	-1.489	-0.236	0.005	-0.524	-0.734	0.002
4	A	24	ILE	0	0.019	0.003	3.339	-1.589	-0.888	0.047	-0.332	-0.417	-0.002
5	A	25	SER	0	0.014	0.018	4.583	0.180	0.283	-0.001	-0.011	-0.091	0.000
6	A	26	ASP	-1	-0.948	-0.978	5.993	0.142	0.142	0.000	0.000	0.000	0.000
7	A	27	PRO	0	0.010	0.004	9.708	-0.067	-0.067	0.000	0.000	0.000	0.000
8	A	28	GLU	-1	-0.761	-0.884	9.703	-0.279	-0.279	0.000	0.000	0.000	0.000
9	A	29	GLU	-1	-0.880	-0.913	13.397	-0.121	-0.121	0.000	0.000	0.000	0.000
10	A	30	THR	0	0.034	0.010	16.041	-0.006	-0.006	0.000	0.000	0.000	0.000
11	A	31	LEU	0	-0.118	-0.065	17.930	0.016	0.016	0.000	0.000	0.000	0.000
12	A	32	MET	0	-0.023	-0.026	20.032	0.010	0.010	0.000	0.000	0.000	0.000
13	A	33	ASP	-1	-0.756	-0.862	17.403	-0.241	-0.241	0.000	0.000	0.000	0.000
14	A	34	SER	0	0.033	0.023	20.448	0.003	0.003	0.000	0.000	0.000	0.000
15	A	35	THR	0	-0.055	-0.047	18.917	0.006	0.006	0.000	0.000	0.000	0.000
16	A	36	THR	0	-0.040	-0.025	20.537	0.005	0.005	0.000	0.000	0.000	0.000
17	A	37	ALA	0	-0.041	-0.002	23.220	0.011	0.011	0.000	0.000	0.000	0.000
18	A	38	THR	0	0.054	0.022	26.523	0.000	0.000	0.000	0.000	0.000	0.000
19	A	39	ALA	0	-0.035	-0.025	29.274	0.002	0.002	0.000	0.000	0.000	0.000
20	A	40	GLU	-1	-0.931	-0.971	30.343	-0.079	-0.079	0.000	0.000	0.000	0.000
21	A	41	LEU	0	0.013	0.002	25.883	0.003	0.003	0.000	0.000	0.000	0.000
22	A	42	GLY	0	0.010	0.023	29.976	0.003	0.003	0.000	0.000	0.000	0.000
23	A	43	TRP	0	-0.037	-0.029	23.389	0.003	0.003	0.000	0.000	0.000	0.000
24	A	44	MET	0	-0.044	-0.005	31.205	0.004	0.004	0.000	0.000	0.000	0.000
25	A	45	VAL	0	0.066	0.037	32.667	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	46	HIS	1	0.816	0.943	34.404	0.047	0.047	0.000	0.000	0.000	0.000
27	A	47	PRO	0	0.026	-0.002	35.484	0.000	0.000	0.000	0.000	0.000	0.000
28	A	48	PRO	0	0.040	-0.010	37.003	-0.002	-0.002	0.000	0.000	0.000	0.000
29	A	49	SER	0	0.016	0.020	38.352	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	50	GLY	0	0.035	0.037	35.192	0.000	0.000	0.000	0.000	0.000	0.000
31	A	51	TRP	0	-0.050	-0.049	26.043	-0.004	-0.004	0.000	0.000	0.000	0.000
32	A	52	GLU	-1	-0.860	-0.922	32.117	-0.073	-0.073	0.000	0.000	0.000	0.000
33	A	53	GLU	-1	-0.790	-0.888	30.047	-0.098	-0.098	0.000	0.000	0.000	0.000
34	A	54	VAL	0	0.010	0.002	30.027	0.004	0.004	0.000	0.000	0.000	0.000
35	A	55	SER	0	-0.034	-0.017	29.104	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	56	GLY	0	0.030	0.014	27.811	0.006	0.006	0.000	0.000	0.000	0.000
37	A	57	TYR	0	-0.072	-0.016	26.391	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	58	ASP	-1	-0.796	-0.899	22.329	-0.197	-0.197	0.000	0.000	0.000	0.000
39	A	59	GLU	-1	-0.884	-0.938	19.388	-0.261	-0.261	0.000	0.000	0.000	0.000
40	A	60	ASN	0	-0.111	-0.055	21.210	0.012	0.012	0.000	0.000	0.000	0.000
41	A	61	MET	0	-0.059	-0.030	25.354	0.013	0.013	0.000	0.000	0.000	0.000
42	A	62	ASN	0	-0.029	0.002	22.599	0.021	0.021	0.000	0.000	0.000	0.000
43	A	63	THR	0	0.025	-0.016	25.982	0.001	0.001	0.000	0.000	0.000	0.000
44	A	64	ILE	0	-0.009	0.014	21.096	0.000	0.000	0.000	0.000	0.000	0.000
45	A	65	ARG	1	0.826	0.939	25.234	0.116	0.116	0.000	0.000	0.000	0.000
46	A	66	THR	0	-0.041	-0.022	24.268	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	67	TYR	0	-0.019	-0.051	26.229	0.011	0.011	0.000	0.000	0.000	0.000
48	A	68	GLN	0	-0.066	-0.027	27.041	-0.015	-0.015	0.000	0.000	0.000	0.000
49	A	69	VAL	0	0.046	0.023	29.273	0.006	0.006	0.000	0.000	0.000	0.000
50	A	70	CYS	0	-0.093	-0.053	29.458	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	71	ASN	0	0.012	0.009	33.208	0.000	0.000	0.000	0.000	0.000	0.000
52	A	72	VAL	0	0.009	0.007	33.385	0.003	0.003	0.000	0.000	0.000	0.000
53	A	73	PHE	0	-0.069	-0.043	35.970	0.003	0.003	0.000	0.000	0.000	0.000
54	A	74	GLU	-1	-0.913	-0.942	38.917	-0.044	-0.044	0.000	0.000	0.000	0.000
55	A	75	SER	0	0.010	0.000	39.171	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	76	SER	0	-0.094	-0.063	39.360	0.000	0.000	0.000	0.000	0.000	0.000
57	A	77	GLN	0	0.066	0.060	35.339	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	78	ASN	0	0.052	0.024	34.390	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	79	ASN	0	-0.058	-0.034	32.660	0.005	0.005	0.000	0.000	0.000	0.000
60	A	80	TRP	0	-0.075	-0.029	30.503	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	81	LEU	0	0.008	0.031	26.860	0.001	0.001	0.000	0.000	0.000	0.000
62	A	82	ARG	1	0.874	0.924	28.633	0.048	0.048	0.000	0.000	0.000	0.000
63	A	83	THR	0	0.025	0.021	24.595	0.000	0.000	0.000	0.000	0.000	0.000
64	A	84	LYS	1	0.875	0.925	28.071	0.082	0.082	0.000	0.000	0.000	0.000
65	A	85	PHE	0	-0.011	0.013	28.152	-0.003	-0.003	0.000	0.000	0.000	0.000
66	A	86	ILE	0	-0.024	-0.004	23.180	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	87	ARG	1	0.919	0.955	26.663	0.059	0.059	0.000	0.000	0.000	0.000
68	A	88	ARG	1	0.885	0.909	23.938	0.006	0.006	0.000	0.000	0.000	0.000
69	A	89	ARG	1	0.848	0.923	23.545	0.080	0.080	0.000	0.000	0.000	0.000
70	A	90	GLY	0	0.038	0.017	23.924	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	91	ALA	0	0.003	0.033	20.022	0.011	0.011	0.000	0.000	0.000	0.000
72	A	92	HIS	0	0.034	0.017	21.124	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	93	ARG	1	0.906	0.946	16.261	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	94	ILE	0	-0.025	0.000	18.356	-0.009	-0.009	0.000	0.000	0.000	0.000
75	A	95	HIS	0	-0.019	-0.005	12.655	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	96	VAL	0	0.017	-0.005	15.467	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	97	GLU	-1	-0.819	-0.893	12.029	-0.403	-0.403	0.000	0.000	0.000	0.000
78	A	98	MET	0	-0.015	-0.007	14.565	0.022	0.022	0.000	0.000	0.000	0.000
79	A	99	LYS	1	0.922	0.974	13.043	0.369	0.369	0.000	0.000	0.000	0.000
80	A	100	PHE	0	0.018	0.002	16.837	0.023	0.023	0.000	0.000	0.000	0.000
81	A	101	SER	0	-0.015	-0.011	19.581	-0.012	-0.012	0.000	0.000	0.000	0.000
82	A	102	VAL	0	0.013	0.001	22.240	0.010	0.010	0.000	0.000	0.000	0.000
83	A	103	ARG	1	0.822	0.908	24.559	0.079	0.079	0.000	0.000	0.000	0.000
84	A	104	ASP	-1	-0.855	-0.915	25.314	-0.097	-0.097	0.000	0.000	0.000	0.000
85	A	105	CYS	0	0.023	0.024	27.928	0.001	0.001	0.000	0.000	0.000	0.000
86	A	106	SER	0	-0.007	0.002	29.734	0.002	0.002	0.000	0.000	0.000	0.000
87	A	107	SER	0	-0.023	-0.012	30.015	0.001	0.001	0.000	0.000	0.000	0.000
88	A	108	ILE	0	-0.026	0.002	31.733	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	109	PRO	0	0.016	-0.007	34.658	0.004	0.004	0.000	0.000	0.000	0.000
90	A	110	SER	0	-0.029	-0.033	38.264	0.000	0.000	0.000	0.000	0.000	0.000
91	A	111	VAL	0	0.015	0.035	34.352	0.002	0.002	0.000	0.000	0.000	0.000
92	A	112	PRO	0	0.016	0.019	37.260	0.003	0.003	0.000	0.000	0.000	0.000
93	A	113	GLY	0	0.027	-0.005	37.105	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	114	SER	0	-0.016	-0.006	36.700	0.001	0.001	0.000	0.000	0.000	0.000
95	A	116	LYS	1	0.838	0.902	29.518	0.047	0.047	0.000	0.000	0.000	0.000
96	A	117	GLU	-1	-0.804	-0.910	25.953	-0.076	-0.076	0.000	0.000	0.000	0.000
97	A	118	THR	0	-0.022	-0.012	23.789	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	119	PHE	0	0.011	0.008	20.286	0.006	0.006	0.000	0.000	0.000	0.000
99	A	120	ASN	0	-0.052	0.019	23.941	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	121	LEU	0	0.053	0.033	19.652	-0.004	-0.004	0.000	0.000	0.000	0.000
101	A	122	TYR	0	-0.051	-0.054	23.659	0.010	0.010	0.000	0.000	0.000	0.000
102	A	123	TYR	0	0.000	-0.007	24.080	-0.007	-0.007	0.000	0.000	0.000	0.000
103	A	124	TYR	0	0.014	0.012	26.164	0.007	0.007	0.000	0.000	0.000	0.000
104	A	125	GLU	-1	-0.793	-0.903	27.616	-0.018	-0.018	0.000	0.000	0.000	0.000
105	A	126	ALA	0	-0.011	-0.013	29.805	0.002	0.002	0.000	0.000	0.000	0.000
106	A	127	ASP	-1	-0.815	-0.909	31.821	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	128	PHE	0	0.000	-0.013	34.171	0.000	0.000	0.000	0.000	0.000	0.000
108	A	129	ASP	-1	-0.850	-0.897	33.964	-0.049	-0.049	0.000	0.000	0.000	0.000
109	A	130	LEU	0	0.010	0.006	34.941	0.001	0.001	0.000	0.000	0.000	0.000
110	A	131	ALA	0	-0.033	0.000	34.557	0.002	0.002	0.000	0.000	0.000	0.000
111	A	132	THR	0	0.033	0.002	36.587	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	133	LYS	1	0.970	0.969	37.918	0.039	0.039	0.000	0.000	0.000	0.000
113	A	134	THR	0	-0.046	-0.020	39.523	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	135	PHE	0	0.036	0.061	38.065	0.001	0.001	0.000	0.000	0.000	0.000
115	A	136	PRO	0	0.040	0.010	33.657	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	137	ASN	0	0.035	0.004	36.762	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	138	TRP	0	-0.032	-0.034	32.682	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	139	MET	0	-0.009	-0.005	34.189	0.000	0.000	0.000	0.000	0.000	0.000
119	A	140	GLU	-1	-0.847	-0.935	30.125	-0.023	-0.023	0.000	0.000	0.000	0.000
120	A	141	ASN	0	-0.052	-0.002	32.584	0.003	0.003	0.000	0.000	0.000	0.000
121	A	142	PRO	0	-0.026	-0.021	34.637	0.000	0.000	0.000	0.000	0.000	0.000
122	A	143	TRP	0	-0.050	-0.029	28.238	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	144	VAL	0	0.041	0.016	25.978	0.003	0.003	0.000	0.000	0.000	0.000
124	A	145	LYS	1	0.909	0.963	25.117	0.028	0.028	0.000	0.000	0.000	0.000
125	A	146	VAL	0	-0.089	-0.042	19.665	0.006	0.006	0.000	0.000	0.000	0.000
126	A	147	ASP	-1	-0.767	-0.882	19.421	-0.051	-0.051	0.000	0.000	0.000	0.000
127	A	148	THR	0	-0.095	-0.070	22.204	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	149	ILE	0	-0.024	-0.010	18.292	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	150	ALA	0	0.041	0.001	19.545	0.007	0.007	0.000	0.000	0.000	0.000
130	A	151	ALA	0	-0.023	-0.009	18.600	-0.017	-0.017	0.000	0.000	0.000	0.000
131	A	152	ASP	-1	-0.834	-0.896	14.211	-0.206	-0.206	0.000	0.000	0.000	0.000
132	A	153	GLU	-1	-0.943	-0.962	16.333	-0.101	-0.101	0.000	0.000	0.000	0.000
133	A	154	SER	0	-0.108	-0.069	11.725	-0.034	-0.034	0.000	0.000	0.000	0.000
134	A	155	ILE	0	-0.050	-0.022	13.842	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	156	SER	0	-0.023	-0.014	12.920	-0.035	-0.035	0.000	0.000	0.000	0.000
136	A	157	GLN	0	-0.013	-0.037	14.958	0.059	0.059	0.000	0.000	0.000	0.000
137	A	158	VAL	0	0.029	0.029	17.407	-0.026	-0.026	0.000	0.000	0.000	0.000
138	A	159	ASP	-1	-0.874	-0.945	19.783	-0.156	-0.156	0.000	0.000	0.000	0.000
139	A	160	LEU	0	-0.008	-0.005	22.419	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	161	GLY	0	-0.025	-0.023	25.633	0.010	0.010	0.000	0.000	0.000	0.000
141	A	162	GLY	0	-0.049	-0.031	28.810	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	163	ARG	1	0.952	0.979	27.557	0.108	0.108	0.000	0.000	0.000	0.000
143	A	164	VAL	0	0.078	0.040	21.484	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	165	MET	0	-0.076	-0.024	22.149	0.011	0.011	0.000	0.000	0.000	0.000
145	A	166	LYS	1	0.934	0.953	19.699	0.170	0.170	0.000	0.000	0.000	0.000
146	A	167	ILE	0	-0.018	0.007	16.257	0.022	0.022	0.000	0.000	0.000	0.000
147	A	168	ASN	0	0.069	0.044	15.528	-0.036	-0.036	0.000	0.000	0.000	0.000
148	A	169	THR	0	0.001	-0.024	11.476	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	170	GLU	-1	-0.796	-0.855	12.748	-0.200	-0.200	0.000	0.000	0.000	0.000
150	A	171	VAL	0	-0.014	-0.015	10.109	0.006	0.006	0.000	0.000	0.000	0.000
151	A	172	ARG	1	0.750	0.857	13.030	0.150	0.150	0.000	0.000	0.000	0.000
152	A	173	SER	0	0.032	0.009	14.656	0.002	0.002	0.000	0.000	0.000	0.000
153	A	174	PHE	0	-0.020	-0.012	16.541	0.012	0.012	0.000	0.000	0.000	0.000
154	A	175	GLY	0	0.022	0.017	20.083	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	176	PRO	0	-0.045	-0.025	22.402	0.006	0.006	0.000	0.000	0.000	0.000
156	A	177	VAL	0	-0.010	0.008	23.217	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	178	SER	0	-0.064	-0.054	25.669	0.003	0.003	0.000	0.000	0.000	0.000
158	A	179	ARG	1	0.907	0.964	28.776	0.012	0.012	0.000	0.000	0.000	0.000
159	A	180	ASN	0	-0.021	-0.016	28.947	0.000	0.000	0.000	0.000	0.000	0.000
160	A	181	GLY	0	-0.005	-0.006	27.714	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	182	PHE	0	-0.011	-0.005	22.027	0.006	0.006	0.000	0.000	0.000	0.000
162	A	183	TYR	0	-0.056	-0.031	27.411	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	184	LEU	0	0.029	0.005	21.259	0.004	0.004	0.000	0.000	0.000	0.000
164	A	185	ALA	0	-0.009	-0.015	25.632	0.001	0.001	0.000	0.000	0.000	0.000
165	A	186	PHE	0	0.032	0.012	21.534	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	187	GLN	0	0.032	0.021	26.437	0.003	0.003	0.000	0.000	0.000	0.000
167	A	188	ASP	-1	-0.705	-0.850	27.926	-0.069	-0.069	0.000	0.000	0.000	0.000
168	A	189	TYR	0	-0.050	-0.041	26.959	0.004	0.004	0.000	0.000	0.000	0.000
169	A	190	GLY	0	0.015	0.002	32.495	0.004	0.004	0.000	0.000	0.000	0.000
170	A	191	GLY	0	0.010	0.010	29.937	0.002	0.002	0.000	0.000	0.000	0.000
171	A	193	MET	0	-0.031	0.001	25.256	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	194	SER	0	0.033	0.013	25.074	0.003	0.003	0.000	0.000	0.000	0.000
173	A	195	LEU	0	-0.045	-0.027	20.979	-0.011	-0.011	0.000	0.000	0.000	0.000
174	A	196	ILE	0	-0.005	-0.024	20.531	0.005	0.005	0.000	0.000	0.000	0.000
175	A	197	ALA	0	0.049	0.012	18.199	0.000	0.000	0.000	0.000	0.000	0.000
176	A	198	VAL	0	-0.039	-0.013	18.511	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	199	ARG	1	0.844	0.924	10.944	0.351	0.351	0.000	0.000	0.000	0.000
178	A	200	VAL	0	-0.027	-0.017	16.408	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	201	PHE	0	0.028	0.014	11.193	0.004	0.004	0.000	0.000	0.000	0.000
180	A	202	TYR	0	-0.012	-0.005	15.633	0.019	0.019	0.000	0.000	0.000	0.000
181	A	203	ARG	1	0.931	0.956	8.648	0.142	0.142	0.000	0.000	0.000	0.000
182	A	204	LYS	1	0.851	0.925	14.060	0.127	0.127	0.000	0.000	0.000	0.000
183	A	205	CYS	0	-0.003	-0.021	15.062	0.020	0.020	0.000	0.000	0.000	0.000
184	A	206	PRO	0	0.016	0.014	16.391	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	207	ARG	1	0.940	0.983	19.199	-0.021	-0.021	0.000	0.000	0.000	0.000

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