FMO DATABASE

FMODB ID: 5279Z

Calculation Name: 3V3T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3V3T

Chain ID: A

ChEMBL ID:

UniProt ID: Q331T7

Base Structure: X-ray

Registration Date: 2023-09-20

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	OptH
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	306
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4611502.476165
FMO2-HF: Nuclear repulsion	4489276.137868
FMO2-HF: Total energy	-122226.338296
FMO2-MP2: Total energy	-122574.749184

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:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-34.759	-33.037	25.978	-11.683	-16.015	0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.027

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	3	ASN	0	0.060	0.028	2.253	-4.455	-1.551	2.594	-1.667	-3.831	-0.003
4	A	4	LYS	1	0.895	0.935	2.019	-13.822	-21.833	21.903	-6.238	-7.653	0.053
5	A	5	ILE	0	0.009	0.014	4.768	-0.254	0.018	-0.001	-0.030	-0.240	0.000
6	A	6	VAL	0	0.003	0.002	7.004	0.162	0.162	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.014	-0.009	9.854	-0.026	-0.026	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.002	-0.018	13.208	0.033	0.033	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.026	0.008	16.296	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.015	0.004	18.993	0.012	0.012	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.031	-0.022	22.464	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.048	-0.061	24.195	-0.003	-0.003	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.017	0.015	24.521	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.057	0.022	20.898	-0.005	-0.005	0.000	0.000	0.000	0.000
15	A	15	GLY	0	0.017	0.002	19.761	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.036	0.005	20.156	0.000	0.000	0.000	0.000	0.000	0.000
17	A	17	ILE	0	-0.011	0.014	17.029	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	18	VAL	0	0.003	-0.003	14.377	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	19	ASP	-1	-0.798	-0.902	15.654	0.013	0.013	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.071	-0.037	17.524	-0.013	-0.013	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.015	-0.008	10.693	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.031	-0.023	11.405	-0.037	-0.037	0.000	0.000	0.000	0.000
23	A	23	GLY	0	-0.013	0.005	13.698	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.086	-0.030	12.823	-0.014	-0.014	0.000	0.000	0.000	0.000
25	A	25	CYS	0	-0.054	-0.012	8.563	-0.114	-0.114	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.019	0.008	10.781	0.025	0.025	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.908	-0.971	5.193	-0.503	-0.503	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.046	-0.027	6.195	0.174	0.174	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.027	-0.004	6.625	0.188	0.188	0.000	0.000	0.000	0.000
30	A	30	ALA	0	-0.008	-0.010	9.811	-0.090	-0.090	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.015	-0.001	13.386	0.033	0.033	0.000	0.000	0.000	0.000
32	A	32	PHE	0	-0.003	-0.009	16.427	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.022	0.019	19.538	0.007	0.007	0.000	0.000	0.000	0.000
34	A	34	ASN	0	0.047	-0.012	22.426	-0.014	-0.014	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.043	0.037	25.941	0.006	0.006	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.089	-0.025	29.015	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.944	0.967	26.392	-0.091	-0.091	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.970	0.982	28.861	-0.044	-0.044	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.746	-0.878	26.768	0.034	0.034	0.000	0.000	0.000	0.000
40	A	40	LEU	0	-0.061	-0.035	23.138	0.000	0.000	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.878	-0.950	24.649	0.076	0.076	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.064	-0.034	26.962	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.063	-0.003	20.687	-0.008	-0.008	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.925	0.964	21.231	0.030	0.030	0.000	0.000	0.000	0.000
45	A	45	HIS	0	-0.060	-0.033	16.562	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	46	ALA	0	0.015	0.014	16.788	0.017	0.017	0.000	0.000	0.000	0.000
47	A	47	LYS	1	0.961	0.981	12.511	-0.314	-0.314	0.000	0.000	0.000	0.000
48	A	48	HIS	0	0.016	0.008	13.932	-0.019	-0.019	0.000	0.000	0.000	0.000
49	A	49	THR	0	-0.010	-0.002	18.207	-0.018	-0.018	0.000	0.000	0.000	0.000
50	A	50	TYR	0	0.009	-0.002	21.122	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.029	-0.021	23.363	-0.007	-0.007	0.000	0.000	0.000	0.000
52	A	52	ILE	0	0.022	0.001	26.258	0.004	0.004	0.000	0.000	0.000	0.000
53	A	53	PRO	0	0.045	0.029	28.968	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.020	-0.022	32.306	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.006	0.008	33.157	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	56	GLH	0	-0.012	-0.012	32.274	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	57	GLY	0	0.009	-0.007	33.164	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.075	-0.015	29.040	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.058	0.035	31.111	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	LYS	1	0.973	0.992	31.702	-0.011	-0.011	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.893	-0.939	34.058	0.024	0.024	0.000	0.000	0.000	0.000
62	A	62	ARG	1	0.865	0.903	29.324	-0.028	-0.028	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.972	0.982	33.267	-0.021	-0.021	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.960	0.980	36.051	-0.029	-0.029	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.024	0.010	30.465	0.003	0.003	0.000	0.000	0.000	0.000
66	A	66	VAL	0	0.041	0.021	30.957	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	GLY	0	-0.022	-0.006	32.308	0.004	0.004	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.034	-0.019	33.118	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.048	0.020	28.637	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	GLN	0	0.006	0.017	29.950	0.004	0.004	0.000	0.000	0.000	0.000
71	A	71	THR	0	-0.007	-0.008	30.864	0.003	0.003	0.000	0.000	0.000	0.000
72	A	72	TYR	0	-0.029	-0.022	28.140	0.006	0.006	0.000	0.000	0.000	0.000
73	A	73	TYR	0	0.052	0.030	26.120	0.009	0.009	0.000	0.000	0.000	0.000
74	A	74	LYS	1	1.015	0.992	24.733	-0.111	-0.111	0.000	0.000	0.000	0.000
75	A	75	GLN	0	0.014	0.014	24.548	0.016	0.016	0.000	0.000	0.000	0.000
76	A	76	ILE	0	0.001	0.003	21.579	0.014	0.014	0.000	0.000	0.000	0.000
77	A	77	ILE	0	0.015	0.000	19.843	0.015	0.015	0.000	0.000	0.000	0.000
78	A	78	ALA	0	-0.001	-0.005	19.488	0.021	0.021	0.000	0.000	0.000	0.000
79	A	79	GLN	0	0.001	0.005	19.878	0.036	0.036	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.024	-0.016	14.878	0.028	0.028	0.000	0.000	0.000	0.000
81	A	81	MET	0	-0.028	-0.011	15.126	0.059	0.059	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.978	-0.978	16.374	0.323	0.323	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.906	0.956	15.079	-0.224	-0.224	0.000	0.000	0.000	0.000
84	A	84	PHE	0	0.004	-0.008	10.692	0.065	0.065	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.003	0.014	11.907	0.008	0.008	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.021	-0.014	9.116	-0.113	-0.113	0.000	0.000	0.000	0.000
87	A	87	CYS	0	-0.068	-0.007	7.133	0.173	0.173	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.879	-0.943	7.214	0.488	0.488	0.000	0.000	0.000	0.000
89	A	89	ILE	0	-0.037	-0.009	4.942	-0.069	-0.069	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.002	0.001	8.707	0.022	0.022	0.000	0.000	0.000	0.000
91	A	91	ILE	0	-0.007	-0.003	9.009	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	92	PHE	0	0.018	0.017	13.010	0.007	0.007	0.000	0.000	0.000	0.000
93	A	93	VAL	0	-0.004	0.003	15.683	-0.010	-0.010	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.005	-0.002	18.239	0.006	0.006	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.070	0.041	21.972	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.033	-0.008	24.340	0.004	0.004	0.000	0.000	0.000	0.000
97	A	97	ALA	0	0.087	0.048	26.614	0.002	0.002	0.000	0.000	0.000	0.000
98	A	98	GLY	0	-0.042	-0.008	28.323	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.017	-0.008	29.313	0.002	0.002	0.000	0.000	0.000	0.000
100	A	100	ALA	0	0.017	-0.017	27.526	0.002	0.002	0.000	0.000	0.000	0.000
101	A	101	GLY	0	0.028	0.024	24.941	0.004	0.004	0.000	0.000	0.000	0.000
102	A	102	SER	0	0.014	0.016	25.337	0.003	0.003	0.000	0.000	0.000	0.000
103	A	103	GLY	0	-0.027	-0.005	27.780	0.000	0.000	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.009	-0.015	24.983	0.003	0.003	0.000	0.000	0.000	0.000
105	A	105	THR	0	-0.018	-0.033	20.940	0.008	0.008	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.041	0.026	22.659	0.005	0.005	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.020	0.005	24.146	0.004	0.004	0.000	0.000	0.000	0.000
108	A	108	ILE	0	0.000	0.003	21.010	0.006	0.006	0.000	0.000	0.000	0.000
109	A	109	LEU	0	0.019	0.025	17.803	0.010	0.010	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.032	0.007	20.549	0.004	0.004	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.062	-0.037	23.103	0.003	0.003	0.000	0.000	0.000	0.000
112	A	112	ALA	0	0.002	-0.015	18.475	0.008	0.008	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.871	0.924	18.215	-0.045	-0.045	0.000	0.000	0.000	0.000
114	A	114	GLN	0	-0.053	-0.026	19.544	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	MET	0	-0.066	-0.027	21.543	0.001	0.001	0.000	0.000	0.000	0.000
116	A	116	TYR	0	-0.031	-0.018	16.758	0.016	0.016	0.000	0.000	0.000	0.000
117	A	117	PRO	0	0.038	0.019	17.000	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.019	-0.020	15.339	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.851	0.959	12.372	-0.372	-0.372	0.000	0.000	0.000	0.000
120	A	120	HIS	0	0.005	0.008	9.994	-0.023	-0.023	0.000	0.000	0.000	0.000
121	A	121	PHE	0	0.006	-0.007	11.675	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	GLY	0	0.029	0.013	13.158	-0.009	-0.009	0.000	0.000	0.000	0.000
123	A	123	PHE	0	-0.036	-0.023	14.022	0.006	0.006	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.013	0.014	14.777	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.018	0.008	17.399	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.023	-0.008	21.189	-0.005	-0.005	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.026	-0.008	23.691	0.005	0.005	0.000	0.000	0.000	0.000
128	A	128	PRO	0	-0.005	-0.004	27.005	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.899	0.950	30.111	0.023	0.023	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.030	-0.013	32.392	0.003	0.003	0.000	0.000	0.000	0.000
131	A	131	THR	0	-0.037	-0.024	35.507	0.000	0.000	0.000	0.000	0.000	0.000
132	A	132	GLU	-1	-0.956	-0.958	32.923	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.889	-0.942	36.354	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.024	-0.006	37.182	0.001	0.001	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.875	-0.931	37.303	0.014	0.014	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.917	-0.960	33.505	0.009	0.009	0.000	0.000	0.000	0.000
137	A	137	HIS	0	0.040	0.005	32.829	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	MET	0	-0.037	-0.017	33.507	0.001	0.001	0.000	0.000	0.000	0.000
139	A	139	ASN	0	-0.034	-0.019	31.172	0.003	0.003	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.043	0.035	29.008	0.003	0.003	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.038	0.023	29.020	0.001	0.001	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.028	-0.013	30.712	0.001	0.001	0.000	0.000	0.000	0.000
143	A	143	CYS	0	-0.045	-0.017	25.379	0.004	0.004	0.000	0.000	0.000	0.000
144	A	144	TRP	0	0.030	0.014	23.213	0.003	0.003	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.016	-0.006	26.906	0.000	0.000	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.874	-0.936	28.032	0.034	0.034	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.006	-0.009	21.623	0.004	0.004	0.000	0.000	0.000	0.000
148	A	148	MET	0	-0.050	0.014	23.323	0.001	0.001	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.947	0.975	26.120	-0.027	-0.027	0.000	0.000	0.000	0.000
150	A	150	SER	0	-0.035	-0.008	24.750	0.003	0.003	0.000	0.000	0.000	0.000
151	A	151	THR	0	-0.084	-0.058	21.021	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	ASN	0	0.039	0.024	22.734	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.903	-0.976	24.913	0.011	0.011	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.031	0.006	21.426	-0.005	-0.005	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.900	0.951	20.100	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.862	-0.921	19.176	0.038	0.038	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.029	-0.017	15.950	0.007	0.007	0.000	0.000	0.000	0.000
158	A	158	SER	0	0.020	0.032	11.918	-0.009	-0.009	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.024	-0.020	15.039	0.005	0.005	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.018	0.002	10.337	0.009	0.009	0.000	0.000	0.000	0.000
161	A	161	LEU	0	0.013	0.003	17.018	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	LEU	0	0.002	0.002	18.507	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.798	-0.900	22.158	-0.017	-0.017	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.036	0.005	25.871	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.017	-0.003	27.858	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.791	0.904	26.552	0.044	0.044	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.812	0.900	24.038	0.062	0.062	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.909	-0.948	28.763	-0.033	-0.033	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.961	0.975	28.779	0.040	0.040	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.825	-0.914	26.472	-0.012	-0.012	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.040	-0.035	24.646	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.924	-0.973	23.640	-0.064	-0.064	0.000	0.000	0.000	0.000
173	A	173	ILE	0	0.009	0.020	21.966	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.008	-0.015	20.229	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.957	0.974	18.704	0.064	0.064	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.846	-0.907	18.271	-0.109	-0.109	0.000	0.000	0.000	0.000
177	A	177	PHE	0	0.036	0.006	13.758	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.019	0.004	14.254	0.000	0.000	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.029	-0.021	13.204	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	180	LEU	0	0.006	0.007	13.521	-0.029	-0.029	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.005	0.000	8.252	0.034	0.034	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.051	0.014	8.863	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	183	ASP	-1	-0.796	-0.858	8.895	-0.400	-0.400	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.012	-0.018	8.542	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	185	MET	0	-0.053	-0.035	4.703	0.523	0.718	0.001	-0.032	-0.164	0.000
186	A	186	ASN	0	0.023	0.031	5.313	-0.556	-0.556	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.061	-0.019	7.777	-0.098	-0.098	0.000	0.000	0.000	0.000
188	A	188	SER	0	0.049	0.024	5.094	0.345	0.345	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-1.018	-0.999	8.234	-1.338	-1.338	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.039	-0.018	9.222	0.268	0.268	0.000	0.000	0.000	0.000
191	A	191	HIS	0	0.004	-0.015	11.171	0.073	0.073	0.000	0.000	0.000	0.000
192	A	192	ALA	0	-0.044	0.041	14.767	-0.008	-0.008	0.000	0.000	0.000	0.000
193	A	193	GLU	-1	-0.933	-0.999	18.004	-0.301	-0.301	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.016	-0.008	16.288	-0.053	-0.053	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.010	-0.014	10.726	0.009	0.009	0.000	0.000	0.000	0.000
196	A	196	VAL	0	-0.003	0.011	9.087	0.070	0.070	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.854	-0.927	8.807	-0.969	-0.969	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.856	-0.959	2.561	-14.182	-8.352	1.479	-3.614	-3.696	-0.044
199	A	199	ASP	-1	-0.918	-0.956	4.412	-0.839	-0.707	-0.001	-0.014	-0.117	0.000
200	A	200	GLU	-1	-0.936	-0.974	6.845	-0.201	-0.201	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.007	0.009	4.048	0.034	0.239	0.004	-0.059	-0.150	0.000
202	A	202	SER	0	-0.024	-0.008	4.512	0.362	0.441	-0.001	-0.009	-0.069	0.000
203	A	203	LYS	1	0.950	0.954	5.584	0.373	0.373	0.000	0.000	0.000	0.000
204	A	204	LEU	0	-0.044	-0.018	8.931	0.025	0.025	0.000	0.000	0.000	0.000
205	A	205	LEU	0	-0.002	-0.008	4.084	-0.169	-0.053	0.000	-0.020	-0.095	0.000
206	A	206	THR	0	-0.076	-0.036	7.612	-0.048	-0.048	0.000	0.000	0.000	0.000
207	A	207	MET	0	-0.050	0.008	10.069	-0.002	-0.002	0.000	0.000	0.000	0.000
208	A	208	LYS	1	0.861	0.940	13.275	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.899	0.958	16.041	0.009	0.009	0.000	0.000	0.000	0.000
210	A	210	SER	0	-0.013	-0.016	16.917	0.009	0.009	0.000	0.000	0.000	0.000
211	A	211	ASN	0	0.002	0.006	12.163	-0.024	-0.024	0.000	0.000	0.000	0.000
212	A	212	VAL	0	-0.003	0.003	16.156	0.000	0.000	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.060	-0.017	12.665	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	214	LEU	0	0.006	0.000	16.395	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	215	GLH	0	-0.056	-0.089	15.461	-0.013	-0.013	0.000	0.000	0.000	0.000
216	A	216	PHE	0	0.001	-0.008	19.626	0.012	0.012	0.000	0.000	0.000	0.000
217	A	217	ASP	-1	-0.782	-0.892	22.627	-0.152	-0.152	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.911	-0.976	24.018	-0.174	-0.174	0.000	0.000	0.000	0.000
219	A	219	LYS	1	0.808	0.908	25.520	0.126	0.126	0.000	0.000	0.000	0.000
220	A	220	GLU	-1	-0.955	-0.971	29.266	-0.094	-0.094	0.000	0.000	0.000	0.000
221	A	221	ASP	-1	-0.818	-0.915	29.738	-0.102	-0.102	0.000	0.000	0.000	0.000
222	A	222	ILE	0	0.025	0.003	24.117	0.000	0.000	0.000	0.000	0.000	0.000
223	A	223	GLN	0	-0.006	-0.011	27.487	0.004	0.004	0.000	0.000	0.000	0.000
224	A	224	VAL	0	-0.018	-0.002	29.599	0.005	0.005	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.024	0.013	26.696	0.003	0.003	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.012	-0.011	22.246	0.001	0.001	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.016	0.023	25.989	0.006	0.006	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.877	0.937	28.255	0.090	0.090	0.000	0.000	0.000	0.000
229	A	229	SER	0	-0.006	-0.003	22.576	0.006	0.006	0.000	0.000	0.000	0.000
230	A	230	LEU	0	0.039	0.001	23.820	0.005	0.005	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.929	0.967	25.726	0.055	0.055	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.877	-0.924	26.713	-0.073	-0.073	0.000	0.000	0.000	0.000
233	A	233	SER	0	0.019	0.034	22.145	0.000	0.000	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.039	0.025	18.975	0.007	0.007	0.000	0.000	0.000	0.000
235	A	235	PHE	0	-0.036	-0.026	16.112	0.010	0.010	0.000	0.000	0.000	0.000
236	A	236	ALA	0	-0.013	-0.010	22.106	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.904	-0.948	24.235	-0.036	-0.036	0.000	0.000	0.000	0.000
238	A	238	TYR	0	-0.044	-0.048	22.586	0.006	0.006	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.040	0.014	26.347	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	240	THR	0	-0.058	-0.011	25.447	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	241	ASN	0	0.086	0.024	27.088	0.002	0.002	0.000	0.000	0.000	0.000
242	A	242	THR	0	0.004	0.016	24.566	-0.004	-0.004	0.000	0.000	0.000	0.000
243	A	243	CYS	0	-0.080	-0.016	19.291	0.001	0.001	0.000	0.000	0.000	0.000
244	A	244	GLU	-1	-0.848	-0.928	17.400	-0.048	-0.048	0.000	0.000	0.000	0.000
245	A	245	PHE	0	-0.020	-0.026	13.134	-0.019	-0.019	0.000	0.000	0.000	0.000
246	A	246	MET	0	0.035	0.024	15.988	0.013	0.013	0.000	0.000	0.000	0.000
247	A	247	GLY	0	0.010	0.005	13.061	-0.024	-0.024	0.000	0.000	0.000	0.000
248	A	248	ILE	0	-0.020	-0.012	14.053	0.020	0.020	0.000	0.000	0.000	0.000
249	A	249	SER	0	0.050	0.034	13.575	-0.026	-0.026	0.000	0.000	0.000	0.000
250	A	250	THR	0	-0.003	-0.013	15.678	0.021	0.021	0.000	0.000	0.000	0.000
251	A	251	THR	0	0.018	0.010	18.974	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	252	ARG	1	0.952	0.975	20.715	0.179	0.179	0.000	0.000	0.000	0.000
253	A	253	VAL	0	0.006	0.015	22.545	-0.008	-0.008	0.000	0.000	0.000	0.000
254	A	254	VAL	0	-0.022	-0.011	22.092	0.011	0.011	0.000	0.000	0.000	0.000
255	A	255	ASP	-1	-0.848	-0.934	24.883	-0.124	-0.124	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.012	-0.028	21.340	0.002	0.002	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.893	-0.952	23.984	-0.099	-0.099	0.000	0.000	0.000	0.000
258	A	258	ALA	0	0.014	0.010	26.867	0.008	0.008	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.001	-0.002	21.161	0.004	0.004	0.000	0.000	0.000	0.000
260	A	260	LYS	1	0.899	0.955	21.938	0.133	0.133	0.000	0.000	0.000	0.000
261	A	261	SER	0	-0.044	-0.003	24.714	0.010	0.010	0.000	0.000	0.000	0.000
262	A	262	ILE	0	-0.028	-0.002	26.469	0.006	0.006	0.000	0.000	0.000	0.000
263	A	263	VAL	0	-0.030	-0.012	20.772	0.005	0.005	0.000	0.000	0.000	0.000
264	A	264	GLY	0	0.023	0.028	23.869	0.009	0.009	0.000	0.000	0.000	0.000
265	A	265	TYR	0	0.006	-0.015	23.504	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	266	PRO	0	-0.040	-0.010	19.624	0.006	0.006	0.000	0.000	0.000	0.000
267	A	267	ARG	1	0.889	0.943	18.571	0.059	0.059	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.834	0.920	16.173	0.126	0.126	0.000	0.000	0.000	0.000
269	A	269	THR	0	-0.007	-0.008	17.022	0.014	0.014	0.000	0.000	0.000	0.000
270	A	270	PHE	0	0.019	0.024	12.157	0.001	0.001	0.000	0.000	0.000	0.000
271	A	271	LYS	1	0.903	0.952	14.773	0.254	0.254	0.000	0.000	0.000	0.000
272	A	272	GLY	0	0.014	0.013	14.503	-0.035	-0.035	0.000	0.000	0.000	0.000
273	A	273	TYR	0	-0.051	-0.024	15.563	0.081	0.081	0.000	0.000	0.000	0.000
274	A	274	ASN	0	0.049	0.016	14.071	-0.080	-0.080	0.000	0.000	0.000	0.000
275	A	275	SER	0	0.023	0.003	15.950	0.059	0.059	0.000	0.000	0.000	0.000
276	A	276	LYS	1	0.890	0.954	13.278	0.642	0.642	0.000	0.000	0.000	0.000
277	A	277	LYS	1	0.901	0.948	15.928	0.304	0.304	0.000	0.000	0.000	0.000
278	A	278	ASN	0	0.001	0.029	17.668	-0.038	-0.038	0.000	0.000	0.000	0.000
279	A	279	ILE	0	0.014	0.000	12.784	0.027	0.027	0.000	0.000	0.000	0.000
280	A	280	VAL	0	0.003	0.004	16.490	-0.016	-0.016	0.000	0.000	0.000	0.000
281	A	281	VAL	0	-0.010	0.001	11.805	0.018	0.018	0.000	0.000	0.000	0.000
282	A	282	ALA	0	0.029	0.023	14.912	-0.013	-0.013	0.000	0.000	0.000	0.000
283	A	283	THR	0	0.014	-0.007	12.445	0.014	0.014	0.000	0.000	0.000	0.000
284	A	284	GLY	0	0.065	0.016	15.879	-0.013	-0.013	0.000	0.000	0.000	0.000
285	A	285	ILE	0	-0.029	-0.005	18.190	-0.003	-0.003	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.913	-0.978	21.018	-0.006	-0.006	0.000	0.000	0.000	0.000
287	A	287	PRO	0	0.005	-0.004	21.913	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	288	GLN	0	0.033	0.046	21.336	0.005	0.005	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.901	0.937	25.901	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	290	THR	0	0.025	0.014	28.881	0.002	0.002	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.030	0.003	27.850	0.000	0.000	0.000	0.000	0.000	0.000
292	A	292	VAL	0	-0.017	-0.003	26.888	0.001	0.001	0.000	0.000	0.000	0.000
293	A	293	GLN	0	-0.041	-0.040	29.790	0.002	0.002	0.000	0.000	0.000	0.000
294	A	294	MET	0	0.061	0.040	32.996	0.000	0.000	0.000	0.000	0.000	0.000
295	A	295	MET	0	-0.010	-0.003	29.987	0.001	0.001	0.000	0.000	0.000	0.000
296	A	296	ASN	0	-0.056	-0.036	34.674	0.003	0.003	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.875	-0.919	37.418	-0.010	-0.010	0.000	0.000	0.000	0.000
298	A	298	ILE	0	-0.015	0.002	36.117	0.000	0.000	0.000	0.000	0.000	0.000
299	A	299	ILE	0	-0.047	-0.033	36.137	0.001	0.001	0.000	0.000	0.000	0.000
300	A	300	GLU	-1	-0.941	-0.971	40.036	-0.002	-0.002	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.885	-0.942	42.659	-0.007	-0.007	0.000	0.000	0.000	0.000
302	A	302	LYS	1	0.836	0.902	39.258	0.005	0.005	0.000	0.000	0.000	0.000
303	A	303	MET	0	-0.045	-0.032	41.960	0.001	0.001	0.000	0.000	0.000	0.000
304	A	304	LYS	1	0.944	0.995	45.666	0.005	0.005	0.000	0.000	0.000	0.000
305	A	305	GLN	0	-0.069	-0.033	45.592	0.001	0.001	0.000	0.000	0.000	0.000
306	A	306	ARG	1	0.893	0.970	45.355	-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:1:MET)