FMO DATABASE

FMODB ID: QVVQY

Calculation Name: 2INF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2INF

Chain ID: A

ChEMBL ID:

UniProt ID: P32395

Base Structure: X-ray

Registration Date: 2023-09-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	344
LigandResidueName
LigandFragmentNumber	0
LigandCharge	DLY=1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5656070.936636
FMO2-HF: Nuclear repulsion	5521148.152748
FMO2-HF: Total energy	-134922.783888
FMO2-MP2: Total energy	-135317.505878

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:6:THR)

Summations of interaction energy for fragment #1(A:6:THR)

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.
-0.793	1.661	0.131	-1.062	-1.521	-0.004

Interaction energy analysis for fragmet #1(A:6:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.017 / q_NPA : -0.022

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	8	ASN	0	0.010	0.001	3.065	-2.271	-0.139	0.132	-1.022	-1.241	-0.004
4	A	9	GLU	-1	-0.807	-0.923	4.911	0.181	0.259	-0.001	-0.002	-0.075	0.000
5	A	10	THR	0	-0.003	-0.002	7.071	0.429	0.429	0.000	0.000	0.000	0.000
6	A	11	PHE	0	0.030	-0.006	9.085	0.202	0.202	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.002	0.004	10.320	0.136	0.136	0.000	0.000	0.000	0.000
8	A	13	LYS	1	0.814	0.916	8.219	0.691	0.691	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.055	0.034	12.418	0.084	0.084	0.000	0.000	0.000	0.000
10	A	15	ALA	0	-0.036	-0.022	14.992	0.064	0.064	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.824	0.892	10.783	0.378	0.378	0.000	0.000	0.000	0.000
12	A	17	GLY	0	0.003	0.004	17.261	0.035	0.035	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.888	-0.919	12.570	-0.230	-0.230	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.845	0.896	14.750	0.162	0.162	0.000	0.000	0.000	0.000
15	A	20	ALA	0	0.000	0.001	11.534	-0.026	-0.026	0.000	0.000	0.000	0.000
16	A	21	ASP	-1	-0.853	-0.916	9.000	-0.591	-0.591	0.000	0.000	0.000	0.000
17	A	22	HIS	0	-0.049	-0.036	8.466	0.137	0.137	0.000	0.000	0.000	0.000
18	A	23	THR	0	0.023	-0.006	13.009	-0.010	-0.010	0.000	0.000	0.000	0.000
19	A	24	PRO	0	-0.053	-0.002	12.080	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	25	VAL	0	-0.005	-0.015	13.743	0.116	0.116	0.000	0.000	0.000	0.000
21	A	26	TRP	0	-0.033	-0.024	14.931	-0.068	-0.068	0.000	0.000	0.000	0.000
22	A	27	TYR	0	0.017	-0.029	17.521	0.063	0.063	0.000	0.000	0.000	0.000
23	A	28	MET	0	-0.011	0.021	21.270	0.011	0.011	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.925	0.948	23.781	0.177	0.177	0.000	0.000	0.000	0.000
25	A	30	GLN	0	0.053	0.029	16.813	0.002	0.002	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.035	0.036	20.608	-0.010	-0.010	0.000	0.000	0.000	0.000
27	A	32	GLY	0	0.003	-0.011	22.391	0.020	0.020	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.928	0.948	26.083	0.127	0.127	0.000	0.000	0.000	0.000
29	A	34	SER	0	0.059	0.061	25.219	0.016	0.016	0.000	0.000	0.000	0.000
30	A	35	GLN	0	0.039	0.019	20.464	0.025	0.025	0.000	0.000	0.000	0.000
31	A	36	PRO	0	-0.002	-0.014	25.169	0.022	0.022	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.833	-0.919	22.171	-0.226	-0.226	0.000	0.000	0.000	0.000
33	A	38	TYR	0	0.029	0.016	24.736	0.020	0.020	0.000	0.000	0.000	0.000
34	A	39	ARG	1	0.812	0.900	26.138	0.179	0.179	0.000	0.000	0.000	0.000
35	A	40	LYS	1	0.932	0.958	27.957	0.157	0.157	0.000	0.000	0.000	0.000
36	A	41	LEU	0	0.008	0.019	24.453	0.011	0.011	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.907	0.933	28.415	0.114	0.114	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.973	-0.987	30.970	-0.083	-0.083	0.000	0.000	0.000	0.000
39	A	44	LYS	1	0.944	0.986	29.445	0.076	0.076	0.000	0.000	0.000	0.000
40	A	45	TYR	0	0.003	-0.005	28.320	0.005	0.005	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.041	0.033	32.133	0.005	0.005	0.000	0.000	0.000	0.000
42	A	47	LEU	0	-0.062	-0.053	31.415	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	48	PHE	0	0.030	0.030	31.102	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.747	-0.862	29.866	-0.038	-0.038	0.000	0.000	0.000	0.000
45	A	50	ILE	0	-0.017	-0.003	25.623	0.000	0.000	0.000	0.000	0.000	0.000
46	A	51	THR	0	-0.070	-0.050	26.248	-0.009	-0.009	0.000	0.000	0.000	0.000
47	A	52	HIS	1	0.826	0.906	28.244	0.059	0.059	0.000	0.000	0.000	0.000
48	A	53	GLN	0	0.016	0.011	26.934	0.017	0.017	0.000	0.000	0.000	0.000
49	A	54	PRO	0	0.050	0.027	22.922	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.805	-0.909	19.959	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	56	LEU	0	-0.090	-0.040	21.224	-0.023	-0.023	0.000	0.000	0.000	0.000
52	A	57	CYS	0	-0.039	-0.014	22.464	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	58	ALA	0	0.059	0.044	17.640	-0.034	-0.034	0.000	0.000	0.000	0.000
54	A	59	TYR	0	0.003	0.001	17.751	-0.034	-0.034	0.000	0.000	0.000	0.000
55	A	60	VAL	0	-0.027	-0.027	18.467	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	61	THR	0	-0.035	-0.027	16.536	-0.030	-0.030	0.000	0.000	0.000	0.000
57	A	62	ARG	1	0.846	0.902	13.426	0.126	0.126	0.000	0.000	0.000	0.000
58	A	63	LEU	0	0.006	0.015	14.651	-0.080	-0.080	0.000	0.000	0.000	0.000
59	A	64	PRO	0	-0.021	-0.016	16.622	-0.038	-0.038	0.000	0.000	0.000	0.000
60	A	65	VAL	0	-0.005	0.001	10.405	-0.049	-0.049	0.000	0.000	0.000	0.000
61	A	66	GLU	-1	-0.859	-0.914	12.470	-0.464	-0.464	0.000	0.000	0.000	0.000
62	A	67	GLN	0	-0.056	-0.015	13.545	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	68	TYR	0	-0.064	-0.042	15.461	0.047	0.047	0.000	0.000	0.000	0.000
64	A	69	GLY	0	0.032	0.033	11.522	-0.021	-0.021	0.000	0.000	0.000	0.000
65	A	70	VAL	0	-0.067	-0.032	11.603	-0.099	-0.099	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.734	-0.831	10.183	-1.403	-1.403	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.002	0.000	11.104	-0.024	-0.024	0.000	0.000	0.000	0.000
68	A	73	ALA	0	0.017	0.022	13.504	0.041	0.041	0.000	0.000	0.000	0.000
69	A	74	ILE	0	-0.049	-0.027	15.406	0.026	0.026	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.018	0.004	19.144	0.009	0.009	0.000	0.000	0.000	0.000
71	A	76	TYR	0	-0.021	-0.005	20.614	0.017	0.017	0.000	0.000	0.000	0.000
72	A	77	LYS	1	0.848	0.926	22.953	0.135	0.135	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.810	-0.917	26.363	-0.100	-0.100	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.089	-0.029	29.543	0.000	0.000	0.000	0.000	0.000	0.000
75	A	80	MET	0	-0.004	0.001	31.081	0.003	0.003	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.056	-0.036	29.181	0.007	0.007	0.000	0.000	0.000	0.000
77	A	82	PRO	0	0.010	0.005	31.150	0.006	0.006	0.000	0.000	0.000	0.000
78	A	83	LEU	0	0.015	-0.007	33.480	0.005	0.005	0.000	0.000	0.000	0.000
79	A	84	PRO	0	0.036	0.009	36.000	0.004	0.004	0.000	0.000	0.000	0.000
80	A	85	SER	0	-0.039	-0.022	35.712	0.002	0.002	0.000	0.000	0.000	0.000
81	A	86	ILE	0	-0.062	-0.020	37.767	0.003	0.003	0.000	0.000	0.000	0.000
82	A	87	GLY	0	0.032	0.018	40.288	0.001	0.001	0.000	0.000	0.000	0.000
83	A	88	VAL	0	-0.059	-0.029	40.513	0.000	0.000	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.826	-0.915	40.831	-0.035	-0.035	0.000	0.000	0.000	0.000
85	A	90	DVA	0	-0.073	-0.045	37.570	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.784	-0.860	39.209	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	92	ILE	0	-0.004	-0.015	41.171	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	93	DLY	1	0.818	0.897	39.819	0.041	0.041	0.000	0.000	0.000	0.000
89	A	94	DSG	0	-0.024	-0.026	36.405	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	95	GLY	0	0.005	0.005	38.407	0.002	0.002	0.000	0.000	0.000	0.000
91	A	96	ILE	0	-0.007	-0.009	38.543	-0.001	-0.001	0.000	0.000	0.000	0.000
92	A	97	GLY	0	-0.056	-0.023	36.783	0.004	0.004	0.000	0.000	0.000	0.000
93	A	98	PRO	0	0.048	0.040	34.789	0.005	0.005	0.000	0.000	0.000	0.000
94	A	99	VAL	0	-0.036	-0.035	38.083	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	100	ILE	0	0.022	0.011	40.770	0.002	0.002	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.859	-0.913	43.781	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	102	GLN	0	-0.089	-0.057	47.209	0.002	0.002	0.000	0.000	0.000	0.000
98	A	103	PRO	0	-0.044	-0.010	46.740	0.001	0.001	0.000	0.000	0.000	0.000
99	A	104	ILE	0	0.034	0.021	45.229	0.003	0.003	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.858	0.925	48.315	0.033	0.033	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.048	-0.038	51.507	0.001	0.001	0.000	0.000	0.000	0.000
102	A	107	LEU	0	0.069	0.028	50.121	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.089	0.048	50.441	0.000	0.000	0.000	0.000	0.000	0.000
104	A	109	ASP	-1	-0.844	-0.906	49.185	-0.027	-0.027	0.000	0.000	0.000	0.000
105	A	110	ILE	0	-0.001	0.008	45.076	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.911	-0.975	46.293	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.824	0.906	47.752	0.025	0.025	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.027	0.017	42.628	0.001	0.001	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.020	0.014	42.378	0.002	0.002	0.000	0.000	0.000	0.000
110	A	115	GLN	0	-0.066	-0.049	38.520	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.015	-0.006	32.494	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	117	ASP	-1	-0.862	-0.922	33.010	0.016	0.016	0.000	0.000	0.000	0.000
113	A	118	PRO	0	-0.046	-0.037	28.938	0.000	0.000	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.817	-0.906	26.639	0.042	0.042	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.051	-0.017	30.056	0.008	0.008	0.000	0.000	0.000	0.000
116	A	121	ASP	-1	-0.777	-0.878	33.595	-0.010	-0.010	0.000	0.000	0.000	0.000
117	A	122	VAL	0	-0.090	-0.052	29.449	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	123	PRO	0	0.095	0.053	28.168	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	124	TYR	0	0.077	0.040	26.503	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	125	VAL	0	-0.014	0.006	24.231	-0.007	-0.007	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.009	-0.004	23.159	-0.009	-0.009	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.915	-0.965	22.019	0.045	0.045	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.027	-0.034	20.240	0.007	0.007	0.000	0.000	0.000	0.000
124	A	129	ILE	0	-0.058	-0.020	18.134	-0.011	-0.011	0.000	0.000	0.000	0.000
125	A	130	LYS	1	0.844	0.923	17.235	-0.050	-0.050	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.005	0.009	16.888	0.039	0.039	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.027	-0.025	14.897	0.025	0.025	0.000	0.000	0.000	0.000
128	A	133	VAL	0	-0.072	-0.044	12.401	0.006	0.006	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.054	-0.014	11.844	0.115	0.115	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.956	-0.972	12.564	0.389	0.389	0.000	0.000	0.000	0.000
131	A	136	GLN	0	-0.041	-0.009	11.812	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.034	-0.008	9.609	-0.174	-0.174	0.000	0.000	0.000	0.000
133	A	138	ASN	0	-0.014	-0.013	4.339	1.350	1.594	0.000	-0.038	-0.205	0.000
134	A	139	VAL	0	0.018	0.016	6.168	-1.369	-1.369	0.000	0.000	0.000	0.000
135	A	140	PRO	0	-0.011	0.004	8.419	0.353	0.353	0.000	0.000	0.000	0.000
136	A	141	LEU	0	0.006	0.014	11.416	-0.016	-0.016	0.000	0.000	0.000	0.000
137	A	142	ILE	0	0.004	0.012	14.987	0.054	0.054	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.069	0.024	17.902	0.015	0.015	0.000	0.000	0.000	0.000
139	A	144	PHE	0	-0.039	-0.033	21.093	-0.009	-0.009	0.000	0.000	0.000	0.000
140	A	145	SER	0	0.035	0.021	24.457	0.021	0.021	0.000	0.000	0.000	0.000
141	A	146	GLY	0	0.026	0.017	28.225	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	147	ALA	0	0.013	0.016	31.225	0.006	0.006	0.000	0.000	0.000	0.000
143	A	148	PRO	0	0.057	0.015	32.853	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	PHE	0	0.052	0.035	36.436	0.004	0.004	0.000	0.000	0.000	0.000
145	A	150	THR	0	-0.020	-0.033	34.038	0.001	0.001	0.000	0.000	0.000	0.000
146	A	151	LEU	0	-0.010	-0.006	33.238	0.001	0.001	0.000	0.000	0.000	0.000
147	A	152	ALA	0	0.043	0.014	37.168	0.004	0.004	0.000	0.000	0.000	0.000
148	A	153	SER	0	-0.035	-0.019	39.614	0.003	0.003	0.000	0.000	0.000	0.000
149	A	154	TYR	0	-0.022	-0.014	35.011	0.002	0.002	0.000	0.000	0.000	0.000
150	A	155	MET	0	-0.004	0.015	39.876	0.004	0.004	0.000	0.000	0.000	0.000
151	A	156	THR	0	-0.021	-0.008	43.132	0.005	0.005	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.814	-0.881	44.068	-0.057	-0.057	0.000	0.000	0.000	0.000
153	A	158	GLY	0	-0.003	0.013	44.862	0.002	0.002	0.000	0.000	0.000	0.000
154	A	159	GLY	0	-0.004	0.000	44.476	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	160	PRO	0	-0.036	-0.024	43.267	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	161	SER	0	-0.031	-0.045	43.313	0.003	0.003	0.000	0.000	0.000	0.000
157	A	162	LYS	1	0.927	0.955	43.091	0.078	0.078	0.000	0.000	0.000	0.000
158	A	163	ASN	0	0.015	0.007	43.511	-0.005	-0.005	0.000	0.000	0.000	0.000
159	A	164	TYR	0	0.045	0.022	39.979	0.001	0.001	0.000	0.000	0.000	0.000
160	A	165	ASN	0	0.030	0.006	45.020	0.000	0.000	0.000	0.000	0.000	0.000
161	A	166	LYS	1	0.943	0.994	48.056	0.050	0.050	0.000	0.000	0.000	0.000
162	A	167	THR	0	0.048	-0.012	42.707	0.002	0.002	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.824	0.917	44.271	0.066	0.066	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.003	0.010	47.136	0.002	0.002	0.000	0.000	0.000	0.000
165	A	170	PHE	0	0.004	0.008	47.387	0.002	0.002	0.000	0.000	0.000	0.000
166	A	171	MET	0	-0.042	-0.012	44.483	0.001	0.001	0.000	0.000	0.000	0.000
167	A	172	TYR	0	-0.097	-0.073	47.357	0.001	0.001	0.000	0.000	0.000	0.000
168	A	173	SER	0	-0.041	-0.027	50.668	0.002	0.002	0.000	0.000	0.000	0.000
169	A	174	MET	0	-0.047	-0.019	51.143	0.002	0.002	0.000	0.000	0.000	0.000
170	A	175	PRO	0	0.055	0.040	48.851	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.891	-0.946	48.104	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	177	ALA	0	0.012	0.000	48.348	0.000	0.000	0.000	0.000	0.000	0.000
173	A	178	TRP	0	0.019	-0.006	41.425	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	179	ASN	0	0.019	-0.006	44.000	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.007	0.018	43.523	0.000	0.000	0.000	0.000	0.000	0.000
176	A	181	LEU	0	0.015	-0.002	42.008	0.000	0.000	0.000	0.000	0.000	0.000
177	A	182	MET	0	-0.062	-0.027	39.854	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	183	SER	0	-0.047	-0.027	38.854	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	184	LYS	1	0.828	0.905	38.859	0.021	0.021	0.000	0.000	0.000	0.000
180	A	185	LEU	0	0.001	0.004	36.685	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	186	ALA	0	0.016	0.001	34.696	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	187	ASP	-1	-0.828	-0.893	34.233	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	188	MET	0	-0.004	0.015	33.839	0.002	0.002	0.000	0.000	0.000	0.000
184	A	189	ILE	0	-0.029	-0.022	29.938	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	ILE	0	0.004	-0.003	29.815	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	191	VAL	0	0.021	0.015	29.381	0.001	0.001	0.000	0.000	0.000	0.000
187	A	192	TYR	0	0.049	0.014	28.303	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	193	VAL	0	-0.010	-0.014	24.490	-0.002	-0.002	0.000	0.000	0.000	0.000
189	A	194	LYS	1	0.791	0.887	24.679	0.021	0.021	0.000	0.000	0.000	0.000
190	A	195	ALA	0	-0.002	0.012	24.792	0.009	0.009	0.000	0.000	0.000	0.000
191	A	196	GLN	0	0.007	-0.014	22.539	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	197	ILE	0	0.016	0.004	19.790	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	198	LYS	1	0.830	0.908	19.647	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	199	ALA	0	-0.042	-0.006	20.760	0.026	0.026	0.000	0.000	0.000	0.000
195	A	200	GLY	0	0.026	0.007	16.704	0.025	0.025	0.000	0.000	0.000	0.000
196	A	201	ALA	0	-0.049	-0.022	15.712	-0.033	-0.033	0.000	0.000	0.000	0.000
197	A	202	LYS	1	0.870	0.924	8.868	0.357	0.357	0.000	0.000	0.000	0.000
198	A	203	ALA	0	0.020	0.018	15.195	-0.022	-0.022	0.000	0.000	0.000	0.000
199	A	204	ILE	0	-0.005	0.006	17.568	0.014	0.014	0.000	0.000	0.000	0.000
200	A	205	GLN	0	0.017	0.011	21.118	-0.028	-0.028	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.015	-0.011	23.398	0.014	0.014	0.000	0.000	0.000	0.000
202	A	207	PHE	0	0.007	-0.009	24.323	-0.009	-0.009	0.000	0.000	0.000	0.000
203	A	208	ASP	-1	-0.771	-0.894	29.173	-0.080	-0.080	0.000	0.000	0.000	0.000
204	A	209	SER	0	-0.029	-0.035	31.984	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	210	TRP	0	0.010	0.009	33.304	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	211	VAL	0	0.036	0.030	34.978	0.005	0.005	0.000	0.000	0.000	0.000
207	A	212	GLY	0	0.032	0.017	36.916	0.003	0.003	0.000	0.000	0.000	0.000
208	A	213	ALA	0	-0.049	-0.016	38.300	0.003	0.003	0.000	0.000	0.000	0.000
209	A	214	LEU	0	0.001	0.011	40.896	0.006	0.006	0.000	0.000	0.000	0.000
210	A	215	ASN	0	0.024	0.022	41.622	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	216	GLN	0	0.050	-0.004	39.419	0.003	0.003	0.000	0.000	0.000	0.000
212	A	217	ALA	0	0.012	0.012	42.225	0.001	0.001	0.000	0.000	0.000	0.000
213	A	218	ASP	-1	-0.781	-0.874	44.200	-0.053	-0.053	0.000	0.000	0.000	0.000
214	A	219	TYR	0	0.057	0.015	34.134	0.002	0.002	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.799	0.862	40.011	0.065	0.065	0.000	0.000	0.000	0.000
216	A	221	THR	0	-0.042	-0.020	41.925	0.003	0.003	0.000	0.000	0.000	0.000
217	A	222	TYR	0	0.007	-0.002	43.317	0.003	0.003	0.000	0.000	0.000	0.000
218	A	223	ILE	0	-0.010	0.003	36.922	0.000	0.000	0.000	0.000	0.000	0.000
219	A	224	LYS	1	0.760	0.855	36.193	0.069	0.069	0.000	0.000	0.000	0.000
220	A	225	PRO	0	0.029	0.012	36.831	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	226	VAL	0	0.017	0.012	36.508	0.002	0.002	0.000	0.000	0.000	0.000
222	A	227	MET	0	-0.016	-0.008	32.968	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	228	ASN	0	0.031	0.016	32.675	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	229	ARG	1	0.835	0.918	33.343	0.031	0.031	0.000	0.000	0.000	0.000
225	A	230	ILE	0	0.024	0.006	29.787	0.003	0.003	0.000	0.000	0.000	0.000
226	A	231	PHE	0	0.040	0.003	26.572	0.000	0.000	0.000	0.000	0.000	0.000
227	A	232	SER	0	-0.012	-0.019	28.593	0.001	0.001	0.000	0.000	0.000	0.000
228	A	233	GLU	-1	-0.864	-0.915	30.248	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.033	-0.023	25.699	0.007	0.007	0.000	0.000	0.000	0.000
230	A	235	ALA	0	0.055	0.036	24.912	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	236	LYS	1	0.821	0.903	24.597	0.016	0.016	0.000	0.000	0.000	0.000
232	A	237	GLU	-1	-0.808	-0.894	23.159	0.008	0.008	0.000	0.000	0.000	0.000
233	A	238	ASN	0	-0.095	-0.046	20.257	0.000	0.000	0.000	0.000	0.000	0.000
234	A	239	VAL	0	0.016	0.020	16.988	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	240	PRO	0	-0.019	-0.008	15.973	0.006	0.006	0.000	0.000	0.000	0.000
236	A	241	LEU	0	-0.024	-0.009	19.181	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	242	ILE	0	0.014	0.005	18.826	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	243	MET	0	-0.022	-0.004	23.283	0.018	0.018	0.000	0.000	0.000	0.000
239	A	244	PHE	0	0.008	-0.005	26.376	-0.010	-0.010	0.000	0.000	0.000	0.000
240	A	245	GLY	0	0.020	0.008	28.254	0.010	0.010	0.000	0.000	0.000	0.000
241	A	246	VAL	0	-0.012	0.002	31.624	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	GLY	0	-0.030	-0.021	33.157	0.008	0.008	0.000	0.000	0.000	0.000
243	A	248	ALA	0	0.006	-0.001	33.949	0.008	0.008	0.000	0.000	0.000	0.000
244	A	249	SER	0	0.004	-0.003	33.699	0.000	0.000	0.000	0.000	0.000	0.000
245	A	250	HIS	0	-0.054	-0.020	34.884	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	251	LEU	0	-0.041	-0.021	35.705	0.006	0.006	0.000	0.000	0.000	0.000
247	A	252	ALA	0	0.035	0.024	31.704	0.001	0.001	0.000	0.000	0.000	0.000
248	A	253	GLY	0	0.025	0.013	32.240	-0.003	-0.003	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.763	-0.843	34.134	-0.070	-0.070	0.000	0.000	0.000	0.000
250	A	255	TRP	0	0.005	-0.008	29.874	0.002	0.002	0.000	0.000	0.000	0.000
251	A	256	HIS	0	0.056	0.037	28.486	-0.008	-0.008	0.000	0.000	0.000	0.000
252	A	257	ASP	-1	-0.832	-0.893	30.439	-0.075	-0.075	0.000	0.000	0.000	0.000
253	A	258	LEU	0	-0.058	-0.009	30.584	0.007	0.007	0.000	0.000	0.000	0.000
254	A	259	PRO	0	-0.043	-0.036	29.036	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	260	LEU	0	-0.051	-0.002	25.742	0.000	0.000	0.000	0.000	0.000	0.000
256	A	261	ASP	-1	-0.794	-0.896	21.298	-0.138	-0.138	0.000	0.000	0.000	0.000
257	A	262	VAL	0	-0.043	-0.020	19.506	-0.008	-0.008	0.000	0.000	0.000	0.000
258	A	263	VAL	0	0.004	-0.012	22.844	0.011	0.011	0.000	0.000	0.000	0.000
259	A	264	GLY	0	0.011	0.010	24.893	-0.018	-0.018	0.000	0.000	0.000	0.000
260	A	265	LEU	0	-0.029	-0.017	25.749	0.021	0.021	0.000	0.000	0.000	0.000
261	A	266	ASP	-1	-0.756	-0.866	27.917	-0.150	-0.150	0.000	0.000	0.000	0.000
262	A	267	TRP	0	-0.018	-0.016	30.688	0.002	0.002	0.000	0.000	0.000	0.000
263	A	268	ARG	1	0.783	0.892	31.914	0.134	0.134	0.000	0.000	0.000	0.000
264	A	269	LEU	0	-0.015	0.007	31.650	0.010	0.010	0.000	0.000	0.000	0.000
265	A	270	GLY	0	0.057	0.046	31.034	-0.012	-0.012	0.000	0.000	0.000	0.000
266	A	271	ILE	0	0.021	0.003	24.613	0.004	0.004	0.000	0.000	0.000	0.000
267	A	272	ASP	-1	-0.837	-0.928	28.727	-0.149	-0.149	0.000	0.000	0.000	0.000
268	A	273	GLU	-1	-0.872	-0.919	30.983	-0.109	-0.109	0.000	0.000	0.000	0.000
269	A	274	ALA	0	0.007	-0.006	29.371	0.008	0.008	0.000	0.000	0.000	0.000
270	A	275	ARG	1	0.826	0.900	23.450	0.193	0.193	0.000	0.000	0.000	0.000
271	A	276	SER	0	-0.033	-0.017	30.781	0.010	0.010	0.000	0.000	0.000	0.000
272	A	277	LYS	1	0.782	0.880	33.774	0.111	0.111	0.000	0.000	0.000	0.000
273	A	278	GLY	0	0.006	0.010	33.242	0.004	0.004	0.000	0.000	0.000	0.000
274	A	279	ILE	0	-0.030	-0.011	27.915	0.001	0.001	0.000	0.000	0.000	0.000
275	A	280	THR	0	-0.008	-0.013	27.187	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	281	LYS	1	0.810	0.927	24.897	0.104	0.104	0.000	0.000	0.000	0.000
277	A	282	THR	0	-0.019	0.006	19.399	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	283	VAL	0	-0.001	0.002	21.801	0.013	0.013	0.000	0.000	0.000	0.000
279	A	284	GLN	0	0.013	-0.003	19.703	-0.061	-0.061	0.000	0.000	0.000	0.000
280	A	285	GLY	0	-0.001	0.002	22.128	0.021	0.021	0.000	0.000	0.000	0.000
281	A	286	ASN	0	-0.061	-0.050	23.801	0.023	0.023	0.000	0.000	0.000	0.000
282	A	287	LEU	0	0.029	0.025	25.606	0.016	0.016	0.000	0.000	0.000	0.000
283	A	288	ASP	-1	-0.760	-0.868	27.683	-0.167	-0.167	0.000	0.000	0.000	0.000
284	A	289	PRO	0	-0.015	-0.013	28.631	-0.004	-0.004	0.000	0.000	0.000	0.000
285	A	290	SER	0	-0.080	-0.062	29.946	-0.002	-0.002	0.000	0.000	0.000	0.000
286	A	291	ILE	0	0.025	0.009	30.064	0.004	0.004	0.000	0.000	0.000	0.000
287	A	292	LEU	0	-0.036	-0.026	25.990	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	293	LEU	0	-0.033	-0.009	29.546	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.036	-0.005	32.364	0.011	0.011	0.000	0.000	0.000	0.000
290	A	295	PRO	0	0.027	0.007	31.944	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	296	TRP	0	0.038	-0.005	23.140	-0.006	-0.006	0.000	0.000	0.000	0.000
292	A	297	GLU	-1	-0.864	-0.950	29.407	-0.181	-0.181	0.000	0.000	0.000	0.000
293	A	298	VAL	0	-0.024	-0.013	31.591	0.000	0.000	0.000	0.000	0.000	0.000
294	A	299	ILE	0	-0.012	0.010	25.965	-0.006	-0.006	0.000	0.000	0.000	0.000
295	A	300	GLU	-1	-0.812	-0.871	25.558	-0.255	-0.255	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.011	-0.005	27.437	-0.004	-0.004	0.000	0.000	0.000	0.000
297	A	302	LYS	1	0.835	0.880	29.698	0.164	0.164	0.000	0.000	0.000	0.000
298	A	303	THR	0	-0.007	-0.014	23.005	-0.009	-0.009	0.000	0.000	0.000	0.000
299	A	304	LYS	1	0.845	0.918	25.049	0.216	0.216	0.000	0.000	0.000	0.000
300	A	305	GLU	-1	-0.803	-0.863	26.173	-0.165	-0.165	0.000	0.000	0.000	0.000
301	A	306	ILE	0	-0.018	0.002	24.509	0.005	0.005	0.000	0.000	0.000	0.000
302	A	307	LEU	0	-0.018	-0.020	20.043	-0.006	-0.006	0.000	0.000	0.000	0.000
303	A	308	ASP	-1	-0.786	-0.885	23.208	-0.234	-0.234	0.000	0.000	0.000	0.000
304	A	309	GLN	0	0.021	0.016	25.331	0.010	0.010	0.000	0.000	0.000	0.000
305	A	310	GLY	0	-0.004	0.001	23.044	0.008	0.008	0.000	0.000	0.000	0.000
306	A	311	MET	0	-0.078	-0.028	19.598	-0.023	-0.023	0.000	0.000	0.000	0.000
307	A	312	GLU	-1	-0.868	-0.902	21.692	-0.181	-0.181	0.000	0.000	0.000	0.000
308	A	313	SER	0	-0.086	-0.037	22.191	0.020	0.020	0.000	0.000	0.000	0.000
309	A	314	ASP	-1	-0.749	-0.874	16.756	-0.296	-0.296	0.000	0.000	0.000	0.000
310	A	315	GLY	0	0.030	0.023	17.399	-0.036	-0.036	0.000	0.000	0.000	0.000
311	A	316	PHE	0	-0.048	-0.018	18.340	0.021	0.021	0.000	0.000	0.000	0.000
312	A	317	ILE	0	0.017	0.012	16.082	-0.051	-0.051	0.000	0.000	0.000	0.000
313	A	318	PHE	0	0.034	0.013	17.848	0.051	0.051	0.000	0.000	0.000	0.000
314	A	319	ASN	0	0.078	0.026	18.930	-0.012	-0.012	0.000	0.000	0.000	0.000
315	A	320	LEU	0	0.006	-0.003	21.679	0.016	0.016	0.000	0.000	0.000	0.000
316	A	321	GLY	0	-0.001	0.012	25.314	0.000	0.000	0.000	0.000	0.000	0.000
317	A	322	HIS	0	0.029	-0.022	27.837	0.016	0.016	0.000	0.000	0.000	0.000
318	A	323	GLY	0	-0.039	-0.013	27.182	-0.017	-0.017	0.000	0.000	0.000	0.000
319	A	324	VAL	0	0.035	0.012	24.329	0.010	0.010	0.000	0.000	0.000	0.000
320	A	325	PHE	0	-0.057	-0.021	27.672	0.012	0.012	0.000	0.000	0.000	0.000
321	A	326	PRO	0	-0.059	-0.061	29.958	-0.008	-0.008	0.000	0.000	0.000	0.000
322	A	327	ASP	-1	-0.852	-0.936	30.896	-0.156	-0.156	0.000	0.000	0.000	0.000
323	A	328	VAL	0	0.006	0.023	26.467	-0.002	-0.002	0.000	0.000	0.000	0.000
324	A	329	SER	0	0.025	0.005	27.621	-0.011	-0.011	0.000	0.000	0.000	0.000
325	A	330	PRO	0	0.054	0.010	22.711	-0.013	-0.013	0.000	0.000	0.000	0.000
326	A	331	GLU	-1	-0.785	-0.878	22.544	-0.377	-0.377	0.000	0.000	0.000	0.000
327	A	332	VAL	0	-0.029	0.006	23.391	-0.019	-0.019	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.016	0.011	21.141	-0.015	-0.015	0.000	0.000	0.000	0.000
329	A	334	LYS	1	0.841	0.921	18.331	0.354	0.354	0.000	0.000	0.000	0.000
330	A	335	LYS	1	0.882	0.960	18.733	0.240	0.240	0.000	0.000	0.000	0.000
331	A	336	LEU	0	-0.020	-0.006	20.534	-0.009	-0.009	0.000	0.000	0.000	0.000
332	A	337	THR	0	0.034	0.000	14.709	-0.003	-0.003	0.000	0.000	0.000	0.000
333	A	338	ALA	0	-0.051	0.002	15.910	-0.066	-0.066	0.000	0.000	0.000	0.000
334	A	339	PHE	0	0.061	0.017	16.940	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	340	VAL	0	0.013	0.005	17.246	0.014	0.014	0.000	0.000	0.000	0.000
336	A	341	HIS	1	0.824	0.926	12.350	0.985	0.985	0.000	0.000	0.000	0.000
337	A	342	GLU	-1	-0.887	-0.942	15.226	-0.484	-0.484	0.000	0.000	0.000	0.000
338	A	343	TYR	0	-0.082	-0.075	17.104	0.034	0.034	0.000	0.000	0.000	0.000
339	A	344	SER	0	-0.014	-0.040	16.341	0.009	0.009	0.000	0.000	0.000	0.000
340	A	345	GLN	0	0.011	-0.003	12.464	-0.038	-0.038	0.000	0.000	0.000	0.000
341	A	346	ASN	0	-0.067	-0.025	15.322	0.055	0.055	0.000	0.000	0.000	0.000
342	A	347	LYS	1	0.782	0.873	18.571	0.252	0.252	0.000	0.000	0.000	0.000
343	A	348	LYS	1	0.848	0.926	15.671	0.374	0.374	0.000	0.000	0.000	0.000
344	A	349	MET	0	-0.066	-0.006	15.181	0.027	0.027	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:THR)