FMO DATABASE

FMODB ID: J3YJ9

Calculation Name: 2OZV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2OZV

Chain ID: A

ChEMBL ID:

UniProt ID: Q7D120

Base Structure: X-ray

Registration Date: 2023-03-13

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	208
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2296017.364374
FMO2-HF: Nuclear repulsion	2216223.207142
FMO2-HF: Total energy	-79794.157233
FMO2-MP2: Total energy	-80023.554763

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:31:MET)

Summations of interaction energy for fragment #1(A:31:MET)

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.
-9.574	-4.155	4.79	-2.183	-8.027	-0.003

Interaction energy analysis for fragmet #1(A:31:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.012

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	33	ALA	0	0.009	0.006	3.491	-1.281	-0.022	0.003	-0.405	-0.857	0.002
4	A	34	MET	0	0.056	0.034	3.543	0.275	0.866	0.010	-0.114	-0.488	0.000
5	A	35	LEU	0	-0.007	-0.012	2.476	0.461	1.387	1.581	-0.448	-2.059	-0.001
6	A	36	LEU	0	-0.008	0.010	5.559	0.816	0.816	0.000	0.000	0.000	0.000
7	A	37	ALA	0	0.040	0.017	7.942	0.301	0.301	0.000	0.000	0.000	0.000
8	A	38	SER	0	-0.049	-0.027	8.515	0.315	0.315	0.000	0.000	0.000	0.000
9	A	39	LEU	0	-0.016	-0.013	9.786	0.203	0.203	0.000	0.000	0.000	0.000
10	A	40	VAL	0	0.010	0.025	12.248	0.120	0.120	0.000	0.000	0.000	0.000
11	A	41	ALA	0	-0.003	0.002	15.210	-0.062	-0.062	0.000	0.000	0.000	0.000
12	A	42	ASP	-1	-0.820	-0.916	17.217	-0.180	-0.180	0.000	0.000	0.000	0.000
13	A	43	ASP	-1	-0.903	-0.940	19.985	-0.406	-0.406	0.000	0.000	0.000	0.000
14	A	44	ARG	1	0.867	0.932	22.136	0.193	0.193	0.000	0.000	0.000	0.000
15	A	45	ALA	0	0.012	0.011	23.323	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	46	CYS	0	-0.084	-0.035	21.425	0.009	0.009	0.000	0.000	0.000	0.000
17	A	47	ARG	1	0.917	0.966	22.802	0.095	0.095	0.000	0.000	0.000	0.000
18	A	48	ILE	0	-0.014	-0.022	16.457	0.007	0.007	0.000	0.000	0.000	0.000
19	A	49	ALA	0	0.022	0.027	19.285	0.004	0.004	0.000	0.000	0.000	0.000
20	A	50	ASP	-1	-0.806	-0.929	12.771	-0.212	-0.212	0.000	0.000	0.000	0.000
21	A	51	LEU	0	-0.055	-0.041	16.079	0.031	0.031	0.000	0.000	0.000	0.000
22	A	52	GLY	0	0.086	0.083	14.094	0.043	0.043	0.000	0.000	0.000	0.000
23	A	53	ALA	0	-0.035	-0.051	12.933	-0.033	-0.033	0.000	0.000	0.000	0.000
24	A	54	GLY	0	-0.029	-0.030	10.986	0.055	0.055	0.000	0.000	0.000	0.000
25	A	55	ALA	0	0.044	0.032	11.522	-0.031	-0.031	0.000	0.000	0.000	0.000
26	A	56	GLY	0	0.092	0.034	12.655	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	57	ALA	0	-0.021	-0.006	7.196	-0.081	-0.081	0.000	0.000	0.000	0.000
28	A	58	ALA	0	-0.007	-0.004	8.572	-0.256	-0.256	0.000	0.000	0.000	0.000
29	A	59	GLY	0	0.083	0.028	9.374	-0.090	-0.090	0.000	0.000	0.000	0.000
30	A	60	MET	0	-0.031	-0.012	11.167	0.010	0.010	0.000	0.000	0.000	0.000
31	A	61	ALA	0	0.014	0.010	8.374	-0.027	-0.027	0.000	0.000	0.000	0.000
32	A	62	VAL	0	-0.052	-0.025	10.503	0.009	0.009	0.000	0.000	0.000	0.000
33	A	63	ALA	0	0.022	0.014	13.345	0.040	0.040	0.000	0.000	0.000	0.000
34	A	64	ALA	0	-0.039	0.001	12.763	0.048	0.048	0.000	0.000	0.000	0.000
35	A	65	ARG	1	0.840	0.920	12.105	0.830	0.830	0.000	0.000	0.000	0.000
36	A	66	LEU	0	-0.027	-0.003	15.256	0.053	0.053	0.000	0.000	0.000	0.000
37	A	67	GLU	-1	-0.856	-0.938	18.190	-0.264	-0.264	0.000	0.000	0.000	0.000
38	A	68	LYS	1	0.837	0.907	21.026	0.318	0.318	0.000	0.000	0.000	0.000
39	A	69	ALA	0	-0.020	0.003	18.806	0.027	0.027	0.000	0.000	0.000	0.000
40	A	70	GLU	-1	-0.912	-0.950	20.793	-0.151	-0.151	0.000	0.000	0.000	0.000
41	A	71	VAL	0	-0.024	-0.022	15.848	0.003	0.003	0.000	0.000	0.000	0.000
42	A	72	THR	0	0.020	0.019	19.293	0.012	0.012	0.000	0.000	0.000	0.000
43	A	73	LEU	0	-0.023	-0.010	14.630	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	74	TYR	0	-0.005	-0.038	17.914	0.010	0.010	0.000	0.000	0.000	0.000
45	A	75	GLU	-1	-0.855	-0.930	16.028	0.113	0.113	0.000	0.000	0.000	0.000
46	A	76	ARG	1	0.850	0.921	19.730	-0.184	-0.184	0.000	0.000	0.000	0.000
47	A	77	SER	0	-0.025	-0.016	21.592	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	78	GLN	0	0.100	0.044	22.464	0.002	0.002	0.000	0.000	0.000	0.000
49	A	79	GLU	-1	-0.979	-0.981	21.392	0.149	0.149	0.000	0.000	0.000	0.000
50	A	80	MET	0	-0.020	-0.002	15.351	0.017	0.017	0.000	0.000	0.000	0.000
51	A	81	ALA	0	0.055	0.026	18.585	-0.020	-0.020	0.000	0.000	0.000	0.000
52	A	82	GLU	-1	-0.837	-0.908	20.544	-0.037	-0.037	0.000	0.000	0.000	0.000
53	A	83	PHE	0	-0.046	-0.020	13.962	-0.015	-0.015	0.000	0.000	0.000	0.000
54	A	84	ALA	0	0.018	0.003	16.090	-0.023	-0.023	0.000	0.000	0.000	0.000
55	A	85	ARG	1	0.748	0.836	17.082	-0.021	-0.021	0.000	0.000	0.000	0.000
56	A	86	ARG	1	0.815	0.879	19.729	0.026	0.026	0.000	0.000	0.000	0.000
57	A	87	SER	0	-0.029	-0.005	13.628	-0.033	-0.033	0.000	0.000	0.000	0.000
58	A	88	LEU	0	-0.001	-0.016	15.967	-0.050	-0.050	0.000	0.000	0.000	0.000
59	A	89	GLU	-1	-0.870	-0.900	18.058	-0.090	-0.090	0.000	0.000	0.000	0.000
60	A	90	LEU	0	-0.048	-0.012	15.766	0.006	0.006	0.000	0.000	0.000	0.000
61	A	91	PRO	0	-0.003	-0.021	19.242	-0.025	-0.025	0.000	0.000	0.000	0.000
62	A	92	ASP	-1	-0.948	-0.972	14.396	-0.466	-0.466	0.000	0.000	0.000	0.000
63	A	93	ASN	0	-0.019	-0.012	14.141	-0.119	-0.119	0.000	0.000	0.000	0.000
64	A	94	ALA	0	-0.004	-0.007	16.983	0.006	0.006	0.000	0.000	0.000	0.000
65	A	95	ALA	0	-0.053	-0.018	18.379	0.015	0.015	0.000	0.000	0.000	0.000
66	A	96	PHE	0	0.017	-0.009	13.598	0.008	0.008	0.000	0.000	0.000	0.000
67	A	97	SER	0	0.032	0.028	18.848	0.013	0.013	0.000	0.000	0.000	0.000
68	A	98	ALA	0	0.003	0.002	19.715	0.019	0.019	0.000	0.000	0.000	0.000
69	A	99	ARG	1	0.787	0.892	18.676	0.370	0.370	0.000	0.000	0.000	0.000
70	A	100	ILE	0	-0.043	-0.016	15.707	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	101	GLU	-1	-0.912	-0.944	19.952	-0.069	-0.069	0.000	0.000	0.000	0.000
72	A	102	VAL	0	-0.034	-0.006	18.480	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	103	LEU	0	0.000	0.003	21.042	0.011	0.011	0.000	0.000	0.000	0.000
74	A	104	GLU	-1	-0.814	-0.899	22.177	0.031	0.031	0.000	0.000	0.000	0.000
75	A	105	ALA	0	0.019	0.000	23.435	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	106	ASP	-1	-0.800	-0.871	23.204	0.153	0.153	0.000	0.000	0.000	0.000
77	A	107	VAL	0	0.048	0.019	19.987	-0.008	-0.008	0.000	0.000	0.000	0.000
78	A	108	THR	0	-0.085	-0.052	23.008	0.002	0.002	0.000	0.000	0.000	0.000
79	A	109	LEU	0	-0.013	0.005	25.117	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	110	ARG	1	0.898	0.938	28.058	-0.116	-0.116	0.000	0.000	0.000	0.000
81	A	111	ALA	0	-0.006	-0.015	30.730	-0.004	-0.004	0.000	0.000	0.000	0.000
82	A	112	LYS	1	0.999	0.997	32.852	-0.027	-0.027	0.000	0.000	0.000	0.000
83	A	113	ALA	0	0.066	0.056	32.718	-0.004	-0.004	0.000	0.000	0.000	0.000
84	A	114	ARG	1	0.839	0.908	27.082	-0.033	-0.033	0.000	0.000	0.000	0.000
85	A	115	VAL	0	0.026	0.009	29.673	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	116	GLU	-1	-0.958	-0.987	31.693	0.020	0.020	0.000	0.000	0.000	0.000
87	A	117	ALA	0	-0.041	-0.014	28.328	-0.002	-0.002	0.000	0.000	0.000	0.000
88	A	118	GLY	0	0.040	0.030	27.922	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	119	LEU	0	-0.067	-0.009	23.200	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	120	PRO	0	-0.003	-0.004	26.661	0.009	0.009	0.000	0.000	0.000	0.000
91	A	121	ASP	-1	-0.820	-0.915	28.291	0.008	0.008	0.000	0.000	0.000	0.000
92	A	122	GLU	-1	-0.964	-0.977	28.540	-0.022	-0.022	0.000	0.000	0.000	0.000
93	A	123	HIS	0	0.030	0.017	26.071	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	124	PHE	0	0.020	0.006	22.397	-0.012	-0.012	0.000	0.000	0.000	0.000
95	A	125	HIS	0	0.032	0.017	22.885	0.009	0.009	0.000	0.000	0.000	0.000
96	A	126	HIS	0	-0.022	-0.035	17.741	-0.008	-0.008	0.000	0.000	0.000	0.000
97	A	127	VAL	0	-0.009	0.001	17.932	0.007	0.007	0.000	0.000	0.000	0.000
98	A	128	ILE	0	-0.021	-0.011	12.171	0.004	0.004	0.000	0.000	0.000	0.000
99	A	129	MET	0	-0.024	-0.006	13.000	0.061	0.061	0.000	0.000	0.000	0.000
100	A	130	ASN	0	0.011	-0.019	7.763	0.009	0.009	0.000	0.000	0.000	0.000
101	A	131	PRO	0	0.007	0.028	11.027	0.075	0.075	0.000	0.000	0.000	0.000
102	A	132	PRO	0	-0.003	0.008	12.586	0.123	0.123	0.000	0.000	0.000	0.000
103	A	133	TYR	0	-0.003	-0.014	8.270	0.061	0.061	0.000	0.000	0.000	0.000
104	A	155	GLY	0	0.033	0.019	20.061	0.014	0.014	0.000	0.000	0.000	0.000
105	A	156	LEU	0	-0.017	-0.022	17.917	-0.035	-0.035	0.000	0.000	0.000	0.000
106	A	157	PHE	0	0.029	0.008	13.132	-0.031	-0.031	0.000	0.000	0.000	0.000
107	A	158	GLU	-1	-0.760	-0.846	19.211	0.104	0.104	0.000	0.000	0.000	0.000
108	A	159	ASP	-1	-0.812	-0.904	22.892	0.138	0.138	0.000	0.000	0.000	0.000
109	A	160	TRP	0	0.040	0.015	15.307	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	161	ILE	0	0.013	-0.002	17.450	-0.031	-0.031	0.000	0.000	0.000	0.000
111	A	162	ARG	1	0.724	0.856	20.991	-0.144	-0.144	0.000	0.000	0.000	0.000
112	A	163	THR	0	-0.029	-0.038	22.918	-0.020	-0.020	0.000	0.000	0.000	0.000
113	A	164	ALA	0	0.027	0.009	19.976	-0.018	-0.018	0.000	0.000	0.000	0.000
114	A	165	SER	0	-0.027	-0.021	22.010	-0.024	-0.024	0.000	0.000	0.000	0.000
115	A	166	ALA	0	-0.041	-0.020	24.753	-0.011	-0.011	0.000	0.000	0.000	0.000
116	A	167	ILE	0	0.054	0.038	21.920	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	168	MET	0	-0.063	0.038	19.928	-0.023	-0.023	0.000	0.000	0.000	0.000
118	A	169	VAL	0	-0.004	0.009	25.108	0.012	0.012	0.000	0.000	0.000	0.000
119	A	170	SER	0	0.010	-0.014	26.528	0.004	0.004	0.000	0.000	0.000	0.000
120	A	171	GLY	0	-0.011	-0.004	26.393	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	172	GLY	0	0.028	0.015	23.640	-0.013	-0.013	0.000	0.000	0.000	0.000
122	A	173	GLN	0	-0.042	-0.035	15.658	0.043	0.043	0.000	0.000	0.000	0.000
123	A	174	LEU	0	-0.005	0.004	16.623	-0.015	-0.015	0.000	0.000	0.000	0.000
124	A	175	SER	0	0.004	-0.013	12.688	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	176	LEU	0	0.011	0.008	11.505	0.006	0.006	0.000	0.000	0.000	0.000
126	A	177	ILE	0	-0.016	0.003	4.270	-0.164	-0.033	-0.001	-0.019	-0.111	0.000
127	A	178	SER	0	-0.002	-0.009	8.599	0.010	0.010	0.000	0.000	0.000	0.000
128	A	179	ARG	1	0.968	0.989	8.574	-0.670	-0.670	0.000	0.000	0.000	0.000
129	A	180	PRO	0	0.063	0.031	9.555	-0.225	-0.225	0.000	0.000	0.000	0.000
130	A	181	GLN	0	0.024	0.000	12.577	-0.049	-0.049	0.000	0.000	0.000	0.000
131	A	182	SER	0	-0.014	0.005	14.013	-0.033	-0.033	0.000	0.000	0.000	0.000
132	A	183	VAL	0	0.013	0.012	15.938	-0.072	-0.072	0.000	0.000	0.000	0.000
133	A	184	ALA	0	0.019	0.003	17.020	-0.052	-0.052	0.000	0.000	0.000	0.000
134	A	185	GLU	-1	-0.853	-0.930	18.571	0.355	0.355	0.000	0.000	0.000	0.000
135	A	186	ILE	0	0.017	0.007	14.049	-0.038	-0.038	0.000	0.000	0.000	0.000
136	A	187	ILE	0	0.009	0.003	18.474	-0.045	-0.045	0.000	0.000	0.000	0.000
137	A	188	ALA	0	-0.028	-0.014	21.079	-0.029	-0.029	0.000	0.000	0.000	0.000
138	A	189	ALA	0	-0.009	0.010	20.564	-0.023	-0.023	0.000	0.000	0.000	0.000
139	A	190	CYS	0	-0.033	-0.005	19.947	-0.028	-0.028	0.000	0.000	0.000	0.000
140	A	191	GLY	0	0.052	0.034	22.738	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	192	SER	0	-0.069	-0.049	26.348	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	193	ARG	1	0.760	0.858	24.416	-0.123	-0.123	0.000	0.000	0.000	0.000
143	A	194	PHE	0	0.017	0.000	21.690	-0.014	-0.014	0.000	0.000	0.000	0.000
144	A	195	GLY	0	0.052	0.033	23.761	0.019	0.019	0.000	0.000	0.000	0.000
145	A	196	GLY	0	-0.035	-0.031	22.541	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	197	LEU	0	0.011	0.015	18.781	-0.014	-0.014	0.000	0.000	0.000	0.000
147	A	198	GLU	-1	-0.809	-0.894	16.644	-0.060	-0.060	0.000	0.000	0.000	0.000
148	A	199	ILE	0	0.000	-0.007	13.991	0.002	0.002	0.000	0.000	0.000	0.000
149	A	200	THR	0	0.016	0.012	10.955	-0.066	-0.066	0.000	0.000	0.000	0.000
150	A	201	LEU	0	-0.001	0.009	10.313	0.120	0.120	0.000	0.000	0.000	0.000
151	A	202	ILE	0	0.037	0.024	4.173	-0.608	-0.241	0.031	-0.093	-0.306	0.001
152	A	203	HIS	0	0.001	-0.022	7.577	0.340	0.340	0.000	0.000	0.000	0.000
153	A	204	PRO	0	0.003	0.014	5.021	-0.130	-0.130	0.000	0.000	0.000	0.000
154	A	205	ARG	1	0.889	0.913	6.056	-0.558	-0.558	0.000	0.000	0.000	0.000
155	A	206	PRO	0	0.016	0.000	9.371	0.110	0.110	0.000	0.000	0.000	0.000
156	A	207	GLY	0	-0.018	-0.002	12.943	-0.008	-0.008	0.000	0.000	0.000	0.000
157	A	208	GLU	-1	-0.829	-0.885	9.555	0.489	0.489	0.000	0.000	0.000	0.000
158	A	209	ASP	-1	-0.881	-0.930	11.956	0.606	0.606	0.000	0.000	0.000	0.000
159	A	210	ALA	0	-0.062	-0.033	9.616	0.144	0.144	0.000	0.000	0.000	0.000
160	A	211	VAL	0	0.013	-0.009	4.901	0.001	0.001	0.000	0.000	0.000	0.000
161	A	212	ARG	1	0.781	0.862	4.118	-3.592	-3.154	0.016	-0.064	-0.389	0.000
162	A	213	MET	0	-0.047	-0.013	7.047	-0.324	-0.324	0.000	0.000	0.000	0.000
163	A	214	LEU	0	0.048	0.032	6.219	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	215	VAL	0	-0.018	-0.020	9.697	0.028	0.028	0.000	0.000	0.000	0.000
165	A	216	THR	0	0.070	0.050	13.305	-0.057	-0.057	0.000	0.000	0.000	0.000
166	A	217	ALA	0	-0.036	-0.023	15.636	0.040	0.040	0.000	0.000	0.000	0.000
167	A	218	ILE	0	0.003	0.012	19.367	-0.022	-0.022	0.000	0.000	0.000	0.000
168	A	219	LYS	1	0.822	0.904	22.539	0.029	0.029	0.000	0.000	0.000	0.000
169	A	220	GLY	0	0.005	-0.002	24.964	-0.010	-0.010	0.000	0.000	0.000	0.000
170	A	221	SER	0	-0.053	-0.015	25.189	0.003	0.003	0.000	0.000	0.000	0.000
171	A	222	ARG	1	1.000	0.979	27.301	0.000	0.000	0.000	0.000	0.000	0.000
172	A	223	ALA	0	-0.042	0.003	25.569	0.008	0.008	0.000	0.000	0.000	0.000
173	A	224	ARG	1	0.982	0.989	25.005	-0.057	-0.057	0.000	0.000	0.000	0.000
174	A	225	LEU	0	0.026	0.021	20.657	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	226	THR	0	-0.077	-0.044	20.490	-0.011	-0.011	0.000	0.000	0.000	0.000
176	A	227	PHE	0	0.051	0.021	16.174	0.004	0.004	0.000	0.000	0.000	0.000
177	A	228	ARG	1	0.805	0.903	14.961	0.079	0.079	0.000	0.000	0.000	0.000
178	A	229	ALA	0	0.008	-0.001	16.010	0.051	0.051	0.000	0.000	0.000	0.000
179	A	230	PRO	0	-0.006	0.003	11.835	-0.019	-0.019	0.000	0.000	0.000	0.000
180	A	231	LEU	0	0.028	0.020	7.879	-0.100	-0.100	0.000	0.000	0.000	0.000
181	A	232	ILE	0	-0.007	0.001	8.383	0.332	0.332	0.000	0.000	0.000	0.000
182	A	233	MET	0	-0.020	-0.010	2.986	-0.653	-0.529	2.474	-0.468	-2.131	-0.002
183	A	234	HIS	1	0.833	0.914	4.417	0.457	0.540	-0.001	-0.003	-0.078	0.000
184	A	235	GLU	-1	-0.826	-0.915	8.363	-0.083	-0.083	0.000	0.000	0.000	0.000
185	A	236	THR	0	0.008	-0.029	11.763	0.005	0.005	0.000	0.000	0.000	0.000
186	A	237	GLY	0	-0.021	-0.001	13.689	-0.022	-0.022	0.000	0.000	0.000	0.000
187	A	238	SER	0	-0.021	0.005	12.219	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	239	HIS	0	0.035	0.002	10.500	-0.022	-0.022	0.000	0.000	0.000	0.000
189	A	240	ALA	0	-0.008	0.007	9.189	-0.147	-0.147	0.000	0.000	0.000	0.000
190	A	241	PHE	0	-0.002	0.000	2.505	-0.885	-0.275	0.631	-0.226	-1.015	0.000
191	A	242	THR	0	0.007	0.011	7.612	0.045	0.045	0.000	0.000	0.000	0.000
192	A	243	PRO	0	0.050	0.012	9.296	-0.180	-0.180	0.000	0.000	0.000	0.000
193	A	244	PHE	0	0.032	0.024	11.381	-0.100	-0.100	0.000	0.000	0.000	0.000
194	A	245	VAL	0	0.033	0.005	4.688	-0.180	-0.107	-0.001	-0.002	-0.070	0.000
195	A	246	ASP	-1	-0.827	-0.909	7.046	-2.041	-2.041	0.000	0.000	0.000	0.000
196	A	247	ASP	-1	-0.826	-0.893	8.584	-1.026	-1.026	0.000	0.000	0.000	0.000
197	A	248	LEU	0	-0.070	-0.024	7.156	-0.051	-0.051	0.000	0.000	0.000	0.000
198	A	249	ASN	0	-0.066	-0.039	3.241	-2.621	-1.804	0.047	-0.341	-0.523	-0.003
199	A	250	ASN	0	-0.085	-0.056	5.726	-0.112	-0.112	0.000	0.000	0.000	0.000
200	A	251	GLY	0	0.005	0.019	8.694	0.250	0.250	0.000	0.000	0.000	0.000
201	A	252	ARG	1	0.755	0.845	10.599	1.260	1.260	0.000	0.000	0.000	0.000
202	A	253	ALA	0	-0.018	-0.003	11.948	0.149	0.149	0.000	0.000	0.000	0.000
203	A	254	ALA	0	0.003	0.008	11.782	-0.155	-0.155	0.000	0.000	0.000	0.000
204	A	255	TYR	0	-0.037	-0.044	10.911	0.058	0.058	0.000	0.000	0.000	0.000
205	A	256	ALA	0	0.023	0.018	12.959	0.034	0.034	0.000	0.000	0.000	0.000
206	A	257	ARG	1	0.854	0.920	16.465	0.092	0.092	0.000	0.000	0.000	0.000
207	A	258	ASN	0	-0.059	-0.041	18.214	-0.020	-0.020	0.000	0.000	0.000	0.000
208	A	259	VAL	0	-0.025	0.001	20.999	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:31:MET)