FMO DATABASE

FMODB ID: MV8MZ

Calculation Name: 1VAV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1VAV

Chain ID: A

ChEMBL ID:

UniProt ID: Q9I4H0

Base Structure: X-ray

Registration Date: 2023-06-22

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	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2809912.92871
FMO2-HF: Nuclear repulsion	2723428.331498
FMO2-HF: Total energy	-86484.597212
FMO2-MP2: Total energy	-86742.286774

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:2:PRO)

Summations of interaction energy for fragment #1(A:2:PRO)

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.
-15.459	-6.112	6.372	-4.907	-10.807	-0.022

Interaction energy analysis for fragmet #1(A:2:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / q_NPA : 0.002

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	4	LEU	0	-0.025	-0.021	3.500	-1.000	1.002	0.015	-0.867	-1.149	0.001
4	A	5	SER	0	-0.023	-0.032	5.770	0.111	0.111	0.000	0.000	0.000	0.000
5	A	6	THR	0	-0.017	-0.006	7.910	-0.001	-0.001	0.000	0.000	0.000	0.000
6	A	7	TRP	0	0.028	0.025	5.430	0.077	0.077	0.000	0.000	0.000	0.000
7	A	8	ASN	0	-0.053	0.008	9.721	0.049	0.049	0.000	0.000	0.000	0.000
8	A	9	LEU	0	0.057	0.027	10.248	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.055	-0.023	12.465	-0.020	-0.020	0.000	0.000	0.000	0.000
10	A	11	ILE	0	0.022	0.013	14.669	0.028	0.028	0.000	0.000	0.000	0.000
11	A	12	PRO	0	-0.014	0.012	16.654	-0.029	-0.029	0.000	0.000	0.000	0.000
12	A	13	GLN	0	0.064	0.039	19.728	-0.007	-0.007	0.000	0.000	0.000	0.000
13	A	14	GLY	0	0.043	0.033	21.855	0.004	0.004	0.000	0.000	0.000	0.000
14	A	15	ARG	1	0.954	0.985	24.631	-0.100	-0.100	0.000	0.000	0.000	0.000
15	A	16	PRO	0	0.007	-0.012	24.948	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	17	ALA	0	-0.020	-0.007	20.398	0.004	0.004	0.000	0.000	0.000	0.000
17	A	18	ILE	0	-0.002	0.004	18.962	-0.009	-0.009	0.000	0.000	0.000	0.000
18	A	19	THR	0	0.006	-0.003	15.951	0.021	0.021	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.024	0.011	14.063	-0.026	-0.026	0.000	0.000	0.000	0.000
20	A	21	SER	0	0.029	-0.014	14.271	0.012	0.012	0.000	0.000	0.000	0.000
21	A	22	THR	0	0.042	-0.007	11.056	0.035	0.035	0.000	0.000	0.000	0.000
22	A	23	SER	0	0.033	0.015	12.624	0.040	0.040	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.003	0.021	15.283	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	25	LEU	0	-0.019	0.001	8.251	0.024	0.024	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.007	-0.027	8.854	0.204	0.204	0.000	0.000	0.000	0.000
26	A	27	ARG	1	0.845	0.934	11.214	-0.241	-0.241	0.000	0.000	0.000	0.000
27	A	28	ASP	-1	-0.852	-0.928	8.338	0.985	0.985	0.000	0.000	0.000	0.000
28	A	29	TYR	0	-0.050	-0.018	10.698	-0.069	-0.069	0.000	0.000	0.000	0.000
29	A	30	ARG	1	0.879	0.928	9.699	-0.585	-0.585	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.033	-0.004	13.005	-0.121	-0.121	0.000	0.000	0.000	0.000
31	A	32	ASP	-1	-0.840	-0.927	13.707	0.349	0.349	0.000	0.000	0.000	0.000
32	A	33	TYR	0	-0.015	-0.038	14.466	0.012	0.012	0.000	0.000	0.000	0.000
33	A	34	PHE	0	-0.001	0.019	6.627	0.009	0.009	0.000	0.000	0.000	0.000
34	A	35	GLN	0	0.009	0.009	9.093	-0.015	-0.015	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.920	0.968	2.993	-5.581	-4.233	0.146	-0.599	-0.895	0.004
36	A	37	THR	0	-0.050	-0.031	5.637	-0.691	-0.691	0.000	0.000	0.000	0.000
37	A	38	ALA	0	0.060	0.021	5.853	0.131	0.131	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.767	-0.832	7.149	0.031	0.031	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.039	0.015	2.694	-0.831	-0.463	0.279	-0.255	-0.391	0.000
40	A	41	ILE	0	-0.035	-0.005	2.305	-1.158	0.315	1.902	-0.686	-2.689	0.000
41	A	42	ARG	1	0.828	0.906	4.543	-1.110	-1.025	-0.001	-0.010	-0.073	0.000
42	A	43	PHE	0	0.019	0.006	5.717	0.140	0.140	0.000	0.000	0.000	0.000
43	A	44	TRP	0	-0.021	-0.027	10.585	-0.079	-0.079	0.000	0.000	0.000	0.000
44	A	45	VAL	0	-0.013	-0.003	14.430	0.016	0.016	0.000	0.000	0.000	0.000
45	A	46	PRO	0	0.040	0.037	17.322	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	47	VAL	0	0.012	-0.013	20.880	0.000	0.000	0.000	0.000	0.000	0.000
47	A	48	ASN	0	0.002	0.006	23.339	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.004	0.003	22.058	0.001	0.001	0.000	0.000	0.000	0.000
49	A	50	SER	0	-0.108	-0.069	22.991	-0.009	-0.009	0.000	0.000	0.000	0.000
50	A	51	HIS	0	0.056	0.013	22.258	0.002	0.002	0.000	0.000	0.000	0.000
51	A	52	THR	0	-0.015	0.001	20.201	0.001	0.001	0.000	0.000	0.000	0.000
52	A	53	ARG	1	0.971	0.958	23.129	-0.067	-0.067	0.000	0.000	0.000	0.000
53	A	54	ASN	0	0.024	0.033	25.416	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	55	SER	0	-0.009	-0.010	23.724	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	56	GLU	-1	-0.857	-0.912	25.775	0.057	0.057	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.017	0.004	22.390	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.043	0.014	20.082	0.005	0.005	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.800	0.873	16.273	-0.113	-0.113	0.000	0.000	0.000	0.000
59	A	60	SER	0	-0.003	-0.020	12.606	0.020	0.020	0.000	0.000	0.000	0.000
60	A	61	GLU	-1	-0.798	-0.871	11.695	0.096	0.096	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.012	0.016	6.025	0.012	0.012	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.788	0.865	10.592	-0.086	-0.086	0.000	0.000	0.000	0.000
63	A	64	GLU	-1	-0.703	-0.822	11.346	-0.090	-0.090	0.000	0.000	0.000	0.000
64	A	65	THR	0	-0.068	-0.048	11.919	0.012	0.012	0.000	0.000	0.000	0.000
65	A	66	LEU	0	0.040	0.030	12.944	-0.034	-0.034	0.000	0.000	0.000	0.000
66	A	67	SER	0	0.063	0.018	13.175	0.029	0.029	0.000	0.000	0.000	0.000
67	A	68	SER	0	-0.068	-0.028	14.144	0.028	0.028	0.000	0.000	0.000	0.000
68	A	69	GLY	0	0.013	0.004	15.385	0.011	0.011	0.000	0.000	0.000	0.000
69	A	70	ARG	1	0.943	0.969	16.348	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	PRO	0	0.011	0.004	16.511	-0.008	-0.008	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.026	-0.011	14.833	0.002	0.002	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.008	-0.008	16.941	0.004	0.004	0.000	0.000	0.000	0.000
73	A	74	TRP	0	-0.057	-0.036	15.573	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.898	0.970	20.757	0.034	0.034	0.000	0.000	0.000	0.000
75	A	76	TYR	0	0.090	0.038	21.245	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.022	0.005	22.276	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	78	ARG	1	0.874	0.948	22.009	0.056	0.056	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.036	0.014	19.009	0.001	0.001	0.000	0.000	0.000	0.000
79	A	80	ASP	-1	-0.779	-0.853	18.552	-0.121	-0.121	0.000	0.000	0.000	0.000
80	A	81	ASN	0	-0.014	-0.007	15.729	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	82	TRP	0	0.026	0.000	12.792	0.009	0.009	0.000	0.000	0.000	0.000
82	A	83	LEU	0	-0.014	-0.001	8.295	-0.030	-0.030	0.000	0.000	0.000	0.000
83	A	84	GLU	-1	-0.811	-0.883	8.476	-0.326	-0.326	0.000	0.000	0.000	0.000
84	A	85	ALA	0	0.010	0.002	6.211	-0.158	-0.158	0.000	0.000	0.000	0.000
85	A	86	THR	0	0.038	-0.004	6.009	0.158	0.158	0.000	0.000	0.000	0.000
86	A	87	LEU	0	-0.054	-0.014	6.336	-0.094	-0.094	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.787	0.881	8.757	-0.072	-0.072	0.000	0.000	0.000	0.000
88	A	89	ILE	0	0.009	0.000	11.436	0.044	0.044	0.000	0.000	0.000	0.000
89	A	90	GLU	-1	-0.776	-0.875	11.828	0.189	0.189	0.000	0.000	0.000	0.000
90	A	91	ALA	0	-0.022	-0.009	15.911	0.001	0.001	0.000	0.000	0.000	0.000
91	A	92	VAL	0	-0.004	-0.003	17.529	0.002	0.002	0.000	0.000	0.000	0.000
92	A	93	PRO	0	0.009	0.004	19.887	0.000	0.000	0.000	0.000	0.000	0.000
93	A	94	SER	0	0.047	0.003	23.061	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	95	THR	0	-0.104	-0.079	25.294	-0.007	-0.007	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.796	0.886	23.124	-0.032	-0.032	0.000	0.000	0.000	0.000
96	A	97	ARG	1	0.862	0.922	21.102	-0.014	-0.014	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.058	0.002	15.018	0.015	0.015	0.000	0.000	0.000	0.000
98	A	99	ILE	0	-0.040	-0.012	15.638	-0.017	-0.017	0.000	0.000	0.000	0.000
99	A	100	ILE	0	0.037	0.010	12.120	0.025	0.025	0.000	0.000	0.000	0.000
100	A	101	GLY	0	0.054	0.032	11.293	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	102	GLN	0	-0.087	-0.060	13.086	0.001	0.001	0.000	0.000	0.000	0.000
102	A	103	ILE	0	0.038	0.034	14.683	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	104	HIS	0	-0.081	-0.047	17.349	0.014	0.014	0.000	0.000	0.000	0.000
104	A	105	SER	0	0.063	0.041	19.616	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	106	ASP	-1	-0.785	-0.877	21.826	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.002	0.001	23.118	0.006	0.006	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.102	-0.065	25.786	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	109	ASN	0	-0.051	-0.038	28.042	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.000	0.007	28.575	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	111	GLY	0	0.004	0.012	30.991	0.002	0.002	0.000	0.000	0.000	0.000
111	A	112	GLN	0	-0.083	-0.054	28.494	0.007	0.007	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.021	0.023	24.269	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	114	ALA	0	0.007	-0.007	24.398	0.005	0.005	0.000	0.000	0.000	0.000
114	A	115	PRO	0	-0.020	-0.008	20.572	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	116	LEU	0	0.036	0.025	21.257	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	VAL	0	0.013	-0.007	18.570	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.862	0.941	18.011	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	119	LEU	0	0.036	0.030	13.861	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	120	LEU	0	-0.035	-0.020	16.545	0.015	0.015	0.000	0.000	0.000	0.000
120	A	121	TYR	0	0.030	0.010	16.255	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	122	GLN	0	0.041	0.012	18.314	0.007	0.007	0.000	0.000	0.000	0.000
122	A	123	LEU	0	0.037	0.027	21.175	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.823	0.890	22.810	0.021	0.021	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.041	0.016	26.463	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.815	-0.895	25.257	0.016	0.016	0.000	0.000	0.000	0.000
126	A	127	GLN	0	0.008	-0.006	23.597	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	128	GLY	0	0.020	0.012	20.767	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	ARG	1	0.823	0.942	21.078	0.008	0.008	0.000	0.000	0.000	0.000
129	A	130	VAL	0	0.018	0.002	16.208	0.008	0.008	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.047	-0.037	19.352	0.001	0.001	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.064	0.040	20.325	0.002	0.002	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.066	-0.036	21.284	0.006	0.006	0.000	0.000	0.000	0.000
133	A	134	VAL	0	0.056	0.020	22.486	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	135	ARG	1	0.796	0.893	24.717	0.015	0.015	0.000	0.000	0.000	0.000
135	A	136	GLU	-1	-0.751	-0.834	27.211	-0.040	-0.040	0.000	0.000	0.000	0.000
136	A	137	ARG	1	0.888	0.949	29.851	0.015	0.015	0.000	0.000	0.000	0.000
137	A	138	PRO	0	0.005	0.003	27.441	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	ASP	-1	-0.789	-0.895	28.632	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	140	ASP	-1	-0.813	-0.874	30.305	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.049	0.017	30.367	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	GLY	0	-0.027	-0.015	29.996	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	THR	0	-0.059	-0.027	25.152	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	ARG	1	0.848	0.910	28.272	0.029	0.029	0.000	0.000	0.000	0.000
144	A	145	ALA	0	-0.006	-0.015	25.847	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	146	TYR	0	0.046	0.022	24.629	0.001	0.001	0.000	0.000	0.000	0.000
146	A	147	THR	0	-0.036	-0.024	23.520	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	148	LEU	0	0.031	0.039	19.339	0.000	0.000	0.000	0.000	0.000	0.000
148	A	149	MET	0	0.010	0.020	19.044	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.819	-0.926	21.338	-0.019	-0.019	0.000	0.000	0.000	0.000
150	A	151	GLY	0	0.033	0.029	22.722	-0.006	-0.006	0.000	0.000	0.000	0.000
151	A	152	ILE	0	-0.011	-0.001	16.594	-0.006	-0.006	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.014	0.021	19.760	0.009	0.009	0.000	0.000	0.000	0.000
153	A	154	LEU	0	-0.003	-0.009	17.871	-0.003	-0.003	0.000	0.000	0.000	0.000
154	A	155	GLY	0	-0.023	-0.007	15.676	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.031	-0.024	15.074	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	PRO	0	-0.015	-0.010	11.718	0.002	0.002	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.033	-0.015	11.996	0.010	0.010	0.000	0.000	0.000	0.000
158	A	159	SER	0	0.054	0.024	10.596	-0.020	-0.020	0.000	0.000	0.000	0.000
159	A	160	TYR	0	-0.037	-0.046	10.144	0.035	0.035	0.000	0.000	0.000	0.000
160	A	161	ARG	1	0.877	0.935	11.060	0.173	0.173	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.022	-0.010	13.052	0.039	0.039	0.000	0.000	0.000	0.000
162	A	163	GLY	0	0.032	0.003	14.084	-0.027	-0.027	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.048	-0.008	16.555	0.019	0.019	0.000	0.000	0.000	0.000
164	A	165	SER	0	0.066	0.056	19.463	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	166	ARG	1	0.873	0.925	21.696	0.099	0.099	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.008	-0.019	23.551	0.005	0.005	0.000	0.000	0.000	0.000
167	A	168	GLY	0	0.001	-0.012	24.564	0.007	0.007	0.000	0.000	0.000	0.000
168	A	169	LEU	0	-0.016	0.008	23.233	0.005	0.005	0.000	0.000	0.000	0.000
169	A	170	LEU	0	-0.008	-0.005	20.528	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.011	-0.032	18.818	0.005	0.005	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.034	-0.026	18.019	-0.010	-0.010	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.035	-0.016	16.454	0.003	0.003	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.023	-0.014	15.390	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	175	ASN	0	0.000	-0.008	14.986	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.017	0.021	16.334	0.003	0.003	0.000	0.000	0.000	0.000
176	A	177	SER	0	-0.048	-0.012	18.357	0.009	0.009	0.000	0.000	0.000	0.000
177	A	178	ALA	0	0.011	-0.021	19.624	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	179	LEU	0	-0.023	-0.001	21.573	0.010	0.010	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.872	-0.915	21.951	-0.118	-0.118	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.016	-0.018	24.545	0.004	0.004	0.000	0.000	0.000	0.000
181	A	182	GLN	0	-0.058	-0.020	25.860	-0.008	-0.008	0.000	0.000	0.000	0.000
182	A	183	LEU	0	-0.051	-0.026	23.353	0.005	0.005	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.793	-0.905	27.844	-0.028	-0.028	0.000	0.000	0.000	0.000
184	A	185	PRO	0	0.030	0.001	29.846	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	186	GLN	0	-0.032	-0.028	31.335	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	TRP	0	-0.007	-0.031	24.535	0.002	0.002	0.000	0.000	0.000	0.000
187	A	188	ALA	0	-0.034	0.000	26.382	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	189	TYR	0	-0.051	-0.031	27.745	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	190	GLN	0	-0.035	-0.025	25.158	0.007	0.007	0.000	0.000	0.000	0.000
190	A	191	GLY	0	0.016	0.011	23.056	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	192	LEU	0	-0.024	-0.013	19.584	0.008	0.008	0.000	0.000	0.000	0.000
192	A	193	TYR	0	-0.018	-0.002	15.316	0.006	0.006	0.000	0.000	0.000	0.000
193	A	194	PHE	0	0.024	0.011	11.755	0.006	0.006	0.000	0.000	0.000	0.000
194	A	195	LYS	1	0.814	0.888	11.878	-0.054	-0.054	0.000	0.000	0.000	0.000
195	A	196	ALA	0	0.047	0.028	8.109	-0.043	-0.043	0.000	0.000	0.000	0.000
196	A	197	GLY	0	0.032	0.021	8.986	0.086	0.086	0.000	0.000	0.000	0.000
197	A	198	LEU	0	-0.018	-0.016	9.840	-0.057	-0.057	0.000	0.000	0.000	0.000
198	A	199	TYR	0	0.003	-0.019	13.284	0.018	0.018	0.000	0.000	0.000	0.000
199	A	200	LEU	0	0.012	0.020	16.751	-0.020	-0.020	0.000	0.000	0.000	0.000
200	A	201	GLN	0	-0.038	-0.030	19.841	-0.016	-0.016	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.747	-0.867	23.092	0.049	0.049	0.000	0.000	0.000	0.000
202	A	203	ASN	0	-0.032	-0.029	23.831	0.005	0.005	0.000	0.000	0.000	0.000
203	A	204	ARG	1	0.862	0.945	26.257	-0.047	-0.047	0.000	0.000	0.000	0.000
204	A	205	GLY	0	0.098	0.050	27.846	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	206	PRO	0	-0.006	0.005	27.795	0.004	0.004	0.000	0.000	0.000	0.000
206	A	207	SER	0	0.011	-0.009	24.764	0.004	0.004	0.000	0.000	0.000	0.000
207	A	208	SER	0	0.016	0.011	24.102	0.011	0.011	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.823	-0.881	23.486	0.068	0.068	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.038	0.000	20.269	0.008	0.008	0.000	0.000	0.000	0.000
210	A	211	GLY	0	-0.023	-0.005	17.207	-0.013	-0.013	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.892	0.932	13.899	-0.140	-0.140	0.000	0.000	0.000	0.000
212	A	213	ALA	0	0.007	0.010	10.728	-0.048	-0.048	0.000	0.000	0.000	0.000
213	A	214	THR	0	-0.015	-0.024	6.713	0.145	0.145	0.000	0.000	0.000	0.000
214	A	215	PHE	0	-0.008	-0.008	4.010	-0.214	-0.072	0.000	-0.019	-0.123	0.000
215	A	216	SER	0	-0.005	0.000	3.518	-0.856	-0.074	0.029	-0.296	-0.515	-0.002
216	A	217	GLU	-1	-0.861	-0.902	2.299	-2.731	-1.693	1.228	-0.963	-1.303	-0.006
217	A	218	LEU	0	-0.020	-0.021	2.291	-0.110	0.482	1.608	-0.095	-2.104	-0.004
218	A	219	ARG	1	0.805	0.875	2.564	-1.940	-0.459	1.167	-1.115	-1.533	-0.015
219	A	220	VAL	0	0.011	0.008	5.236	0.161	0.197	-0.001	-0.002	-0.032	0.000
220	A	221	SER	0	-0.085	-0.029	8.610	-0.038	-0.038	0.000	0.000	0.000	0.000
221	A	222	HIS	0	0.037	0.008	11.592	0.030	0.030	0.000	0.000	0.000	0.000
222	A	223	GLN	0	-0.037	-0.031	13.778	0.029	0.029	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:PRO)