FMO DATABASE

FMODB ID: K3663

Calculation Name: 5IG9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5IG9

Chain ID: A

ChEMBL ID:

UniProt ID: B2G3C8

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	324
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4752400.694446
FMO2-HF: Nuclear repulsion	4623557.171865
FMO2-HF: Total energy	-128843.522581
FMO2-MP2: Total energy	-129219.944927

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:THR)

Summations of interaction energy for fragment #1(A:2: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.
-53.424	-57.686	48.867	-20.79	-23.815	-0.077

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.069 / 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	4	LEU	0	-0.005	0.002	3.221	-1.319	0.534	0.126	-0.779	-1.200	-0.003
4	A	5	ILE	0	0.013	0.000	4.466	0.766	0.836	-0.001	-0.009	-0.061	0.000
5	A	6	VAL	0	-0.008	0.008	7.548	0.116	0.116	0.000	0.000	0.000	0.000
6	A	7	THR	0	0.048	0.010	10.419	0.159	0.159	0.000	0.000	0.000	0.000
7	A	8	PHE	0	-0.013	0.003	13.078	-0.013	-0.013	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.008	-0.041	15.753	0.042	0.042	0.000	0.000	0.000	0.000
9	A	10	ARG	1	0.908	0.960	16.987	0.157	0.157	0.000	0.000	0.000	0.000
10	A	11	ASP	-1	-0.761	-0.837	15.338	-0.243	-0.243	0.000	0.000	0.000	0.000
11	A	12	ASN	0	0.024	0.031	17.780	0.024	0.024	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.813	-0.938	17.013	-0.048	-0.048	0.000	0.000	0.000	0.000
13	A	14	SER	0	-0.022	-0.031	15.975	0.032	0.032	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.052	-0.016	11.135	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	16	PRO	0	-0.038	-0.025	12.245	0.025	0.025	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.022	0.016	13.688	0.064	0.064	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.035	0.023	9.995	0.068	0.068	0.000	0.000	0.000	0.000
18	A	19	ILE	0	-0.062	-0.023	7.925	0.083	0.083	0.000	0.000	0.000	0.000
19	A	20	LYS	1	0.820	0.889	9.418	-0.201	-0.201	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.050	0.040	12.087	0.090	0.090	0.000	0.000	0.000	0.000
21	A	22	ILE	0	-0.011	-0.015	5.427	0.114	0.114	0.000	0.000	0.000	0.000
22	A	23	GLU	-1	-0.835	-0.901	8.082	0.868	0.868	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.035	-0.009	9.312	0.101	0.101	0.000	0.000	0.000	0.000
24	A	25	MET	0	-0.060	-0.009	9.812	-0.050	-0.050	0.000	0.000	0.000	0.000
25	A	26	GLY	0	-0.011	0.007	9.507	0.147	0.147	0.000	0.000	0.000	0.000
26	A	27	LYS	1	0.862	0.923	2.550	-11.708	-10.956	1.704	-0.883	-1.572	0.010
27	A	28	LYS	1	0.893	0.943	2.208	-10.575	-9.875	5.305	-1.881	-4.124	0.022
28	A	29	ALA	0	0.033	0.000	2.432	-3.507	-1.265	3.469	-2.749	-2.961	-0.032
29	A	30	PHE	0	0.001	-0.003	3.302	0.289	0.637	0.082	0.283	-0.713	-0.001
30	A	31	ARG	1	0.861	0.923	4.504	-0.123	-0.103	-0.001	-0.003	-0.015	0.000
31	A	32	PHE	0	0.018	0.001	7.956	0.073	0.073	0.000	0.000	0.000	0.000
32	A	33	ASP	-1	-0.764	-0.874	9.448	-0.361	-0.361	0.000	0.000	0.000	0.000
33	A	34	THR	0	-0.003	-0.032	13.170	0.053	0.053	0.000	0.000	0.000	0.000
34	A	35	ASP	-1	-0.748	-0.836	15.050	-0.293	-0.293	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.723	0.807	13.535	0.339	0.339	0.000	0.000	0.000	0.000
36	A	37	PHE	0	-0.006	0.038	15.029	0.004	0.004	0.000	0.000	0.000	0.000
37	A	38	PRO	0	0.048	0.006	17.009	0.016	0.016	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.011	-0.010	19.250	0.004	0.004	0.000	0.000	0.000	0.000
39	A	40	GLU	-1	-0.814	-0.896	17.552	-0.215	-0.215	0.000	0.000	0.000	0.000
40	A	41	VAL	0	-0.001	0.004	12.296	0.001	0.001	0.000	0.000	0.000	0.000
41	A	42	LYS	1	0.773	0.870	13.926	0.352	0.352	0.000	0.000	0.000	0.000
42	A	43	VAL	0	0.012	-0.012	12.239	-0.078	-0.078	0.000	0.000	0.000	0.000
43	A	44	ASP	-1	-0.822	-0.866	13.361	-0.453	-0.453	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.032	-0.029	13.406	-0.152	-0.152	0.000	0.000	0.000	0.000
45	A	46	TYR	0	-0.013	-0.033	15.277	0.116	0.116	0.000	0.000	0.000	0.000
46	A	47	SER	0	0.015	-0.005	16.337	-0.064	-0.064	0.000	0.000	0.000	0.000
47	A	48	GLY	0	0.005	0.011	18.677	0.060	0.060	0.000	0.000	0.000	0.000
48	A	49	GLY	0	-0.017	-0.009	18.724	-0.052	-0.052	0.000	0.000	0.000	0.000
49	A	50	GLN	0	-0.037	-0.017	18.471	0.047	0.047	0.000	0.000	0.000	0.000
50	A	51	LYS	1	0.908	0.955	15.824	0.433	0.433	0.000	0.000	0.000	0.000
51	A	52	GLY	0	0.045	0.027	11.942	-0.035	-0.035	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.014	0.014	12.082	0.103	0.103	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.041	-0.019	9.137	-0.293	-0.293	0.000	0.000	0.000	0.000
54	A	55	ILE	0	0.020	0.018	7.519	0.139	0.139	0.000	0.000	0.000	0.000
55	A	56	THR	0	-0.026	-0.024	9.063	0.105	0.105	0.000	0.000	0.000	0.000
56	A	57	ASP	-1	-0.819	-0.883	10.748	-0.348	-0.348	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.054	0.036	12.315	0.066	0.066	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.897	-0.954	12.627	0.031	0.031	0.000	0.000	0.000	0.000
59	A	60	GLN	0	0.021	0.021	8.274	0.073	0.073	0.000	0.000	0.000	0.000
60	A	61	LYS	1	0.827	0.892	7.728	0.058	0.058	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.007	0.016	2.426	-0.110	0.112	1.536	-0.343	-1.415	-0.002
62	A	63	GLU	-1	-0.800	-0.896	5.565	-1.084	-1.084	0.000	0.000	0.000	0.000
63	A	64	LEU	0	0.007	-0.018	5.416	-1.242	-1.242	0.000	0.000	0.000	0.000
64	A	65	LYS	1	0.812	0.910	6.432	0.533	0.533	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.863	-0.922	2.389	-0.534	1.121	0.385	-0.857	-1.183	-0.002
66	A	67	VAL	0	-0.036	-0.002	1.864	-23.065	-27.658	18.923	-7.955	-6.375	-0.083
67	A	68	SER	0	-0.043	-0.046	1.831	-3.698	-11.437	17.331	-5.597	-3.996	0.014
68	A	69	ALA	0	0.019	0.020	3.677	0.481	0.739	0.009	-0.009	-0.259	0.000
69	A	70	VAL	0	-0.011	0.002	5.570	-1.865	-1.915	-0.001	-0.008	0.059	0.000
70	A	71	TRP	0	0.052	0.017	8.066	0.475	0.475	0.000	0.000	0.000	0.000
71	A	72	TYR	0	-0.023	-0.021	10.082	-0.096	-0.096	0.000	0.000	0.000	0.000
72	A	73	ARG	1	0.789	0.864	12.191	0.336	0.336	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.689	0.800	13.903	0.340	0.340	0.000	0.000	0.000	0.000
74	A	75	MET	0	-0.006	0.018	14.840	-0.083	-0.083	0.000	0.000	0.000	0.000
75	A	76	ARG	1	0.894	0.938	17.284	0.307	0.307	0.000	0.000	0.000	0.000
76	A	77	TYR	0	0.044	0.000	15.256	0.043	0.043	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.083	0.056	19.037	0.028	0.028	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.018	-0.018	21.046	0.027	0.027	0.000	0.000	0.000	0.000
79	A	80	LYS	1	0.811	0.926	19.785	0.252	0.252	0.000	0.000	0.000	0.000
80	A	81	LEU	0	0.003	0.005	23.201	0.009	0.009	0.000	0.000	0.000	0.000
81	A	82	PRO	0	-0.007	-0.009	25.501	0.009	0.009	0.000	0.000	0.000	0.000
82	A	83	ASP	-1	-0.820	-0.898	28.752	-0.127	-0.127	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.030	-0.001	31.693	0.004	0.004	0.000	0.000	0.000	0.000
84	A	85	MET	0	-0.081	-0.045	28.010	-0.005	-0.005	0.000	0.000	0.000	0.000
85	A	86	ASP	-1	-0.786	-0.897	33.041	-0.136	-0.136	0.000	0.000	0.000	0.000
86	A	87	SER	0	0.013	0.007	33.221	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	88	GLN	0	-0.019	-0.010	32.994	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	89	PHE	0	-0.021	-0.027	31.704	-0.011	-0.011	0.000	0.000	0.000	0.000
89	A	90	ARG	1	0.840	0.912	26.841	0.170	0.170	0.000	0.000	0.000	0.000
90	A	91	GLU	-1	-0.829	-0.922	27.986	-0.209	-0.209	0.000	0.000	0.000	0.000
91	A	92	ALA	0	-0.032	-0.010	28.308	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.035	0.015	24.645	-0.019	-0.019	0.000	0.000	0.000	0.000
93	A	94	LEU	0	-0.019	0.011	23.787	-0.035	-0.035	0.000	0.000	0.000	0.000
94	A	95	LYS	1	0.919	0.965	23.316	0.221	0.221	0.000	0.000	0.000	0.000
95	A	96	GLU	-1	-0.870	-0.937	23.551	-0.351	-0.351	0.000	0.000	0.000	0.000
96	A	97	CYS	0	-0.058	-0.020	19.790	-0.047	-0.047	0.000	0.000	0.000	0.000
97	A	98	ARG	1	0.958	0.967	19.017	0.277	0.277	0.000	0.000	0.000	0.000
98	A	99	LEU	0	-0.056	-0.028	19.601	-0.035	-0.035	0.000	0.000	0.000	0.000
99	A	100	SER	0	0.017	0.004	18.665	-0.038	-0.038	0.000	0.000	0.000	0.000
100	A	101	ILE	0	-0.010	-0.006	13.459	-0.086	-0.086	0.000	0.000	0.000	0.000
101	A	102	ARG	1	0.760	0.851	14.767	0.323	0.323	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.025	0.021	16.305	-0.033	-0.033	0.000	0.000	0.000	0.000
103	A	104	MET	0	-0.010	0.010	10.040	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	105	ILE	0	-0.008	-0.015	11.027	-0.123	-0.123	0.000	0.000	0.000	0.000
105	A	106	ALA	0	-0.020	-0.016	12.440	-0.051	-0.051	0.000	0.000	0.000	0.000
106	A	107	SER	0	-0.034	-0.017	13.643	0.111	0.111	0.000	0.000	0.000	0.000
107	A	108	LEU	0	-0.066	-0.016	7.537	-0.098	-0.098	0.000	0.000	0.000	0.000
108	A	109	SER	0	0.004	0.012	9.441	0.104	0.104	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.019	0.006	7.220	-0.411	-0.411	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.027	0.009	7.837	0.007	0.007	0.000	0.000	0.000	0.000
111	A	112	HIS	0	-0.054	-0.041	9.032	-0.298	-0.298	0.000	0.000	0.000	0.000
112	A	113	LEU	0	-0.001	0.034	11.697	0.138	0.138	0.000	0.000	0.000	0.000
113	A	114	ASP	-1	-0.706	-0.872	13.513	-0.244	-0.244	0.000	0.000	0.000	0.000
114	A	115	PRO	0	0.007	0.006	15.288	-0.084	-0.084	0.000	0.000	0.000	0.000
115	A	116	ILE	0	0.025	0.016	14.936	0.066	0.066	0.000	0.000	0.000	0.000
116	A	117	ALA	0	0.011	0.005	17.921	0.047	0.047	0.000	0.000	0.000	0.000
117	A	118	LYS	1	0.854	0.931	19.746	0.212	0.212	0.000	0.000	0.000	0.000
118	A	119	VAL	0	0.031	0.015	17.677	0.033	0.033	0.000	0.000	0.000	0.000
119	A	120	ASP	-1	-0.830	-0.894	20.926	-0.329	-0.329	0.000	0.000	0.000	0.000
120	A	121	HIS	0	-0.033	-0.022	23.353	0.015	0.015	0.000	0.000	0.000	0.000
121	A	122	ALA	0	0.051	0.019	23.634	0.021	0.021	0.000	0.000	0.000	0.000
122	A	123	ASN	0	-0.029	-0.002	22.686	0.026	0.026	0.000	0.000	0.000	0.000
123	A	124	HIS	0	-0.008	0.016	26.529	0.018	0.018	0.000	0.000	0.000	0.000
124	A	125	LYS	1	0.873	0.922	29.500	0.127	0.127	0.000	0.000	0.000	0.000
125	A	126	GLN	0	0.013	0.012	31.942	0.003	0.003	0.000	0.000	0.000	0.000
126	A	127	LEU	0	-0.014	-0.007	30.542	0.008	0.008	0.000	0.000	0.000	0.000
127	A	128	GLN	0	-0.036	-0.031	27.729	0.018	0.018	0.000	0.000	0.000	0.000
128	A	129	LEU	0	0.026	0.021	31.871	0.009	0.009	0.000	0.000	0.000	0.000
129	A	130	GLN	0	-0.016	-0.003	35.435	0.007	0.007	0.000	0.000	0.000	0.000
130	A	131	VAL	0	0.030	0.008	31.176	0.006	0.006	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.036	0.023	33.526	0.008	0.008	0.000	0.000	0.000	0.000
132	A	133	ARG	1	0.976	0.993	34.721	0.045	0.045	0.000	0.000	0.000	0.000
133	A	134	GLN	0	-0.095	-0.052	36.178	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.025	0.001	31.665	0.004	0.004	0.000	0.000	0.000	0.000
135	A	136	GLY	0	-0.016	0.005	36.264	0.007	0.007	0.000	0.000	0.000	0.000
136	A	137	LEU	0	-0.025	-0.011	33.594	0.004	0.004	0.000	0.000	0.000	0.000
137	A	138	LEU	0	-0.007	-0.004	38.162	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	139	ILE	0	-0.022	-0.013	37.177	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	PRO	0	0.023	0.029	38.576	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	GLY	0	0.031	0.021	41.422	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	142	THR	0	-0.053	-0.042	38.682	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.012	0.004	42.080	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	144	THR	0	-0.013	0.000	37.914	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	145	SER	0	-0.025	-0.016	41.138	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	ASN	0	0.061	0.012	43.805	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	147	ASN	0	0.006	0.016	45.730	0.002	0.002	0.000	0.000	0.000	0.000
147	A	148	PRO	0	0.052	0.010	49.303	0.001	0.001	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.913	-0.945	51.275	-0.043	-0.043	0.000	0.000	0.000	0.000
149	A	150	ALA	0	0.014	0.000	49.284	0.002	0.002	0.000	0.000	0.000	0.000
150	A	151	VAL	0	-0.017	-0.001	46.858	0.001	0.001	0.000	0.000	0.000	0.000
151	A	152	LYS	1	0.874	0.942	49.518	0.040	0.040	0.000	0.000	0.000	0.000
152	A	153	GLN	0	-0.049	-0.024	52.663	0.002	0.002	0.000	0.000	0.000	0.000
153	A	154	PHE	0	-0.014	-0.005	44.671	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	ALA	0	0.003	-0.016	50.085	0.002	0.002	0.000	0.000	0.000	0.000
155	A	156	GLN	0	-0.004	0.010	50.905	0.001	0.001	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.914	-0.960	50.420	-0.037	-0.037	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.016	-0.010	47.919	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	GLU	-1	-0.920	-0.960	51.092	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	160	ALA	0	-0.071	-0.033	53.509	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	THR	0	-0.068	-0.035	47.997	0.002	0.002	0.000	0.000	0.000	0.000
161	A	162	GLY	0	0.035	0.043	49.091	0.000	0.000	0.000	0.000	0.000	0.000
162	A	163	ILE	0	-0.015	-0.011	45.638	0.000	0.000	0.000	0.000	0.000	0.000
163	A	164	VAL	0	-0.001	-0.001	40.533	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	THR	0	-0.001	-0.004	41.365	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	LYS	1	0.920	0.961	33.941	0.077	0.077	0.000	0.000	0.000	0.000
166	A	167	MET	0	0.022	0.019	34.464	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	LEU	0	-0.008	-0.013	32.547	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	169	SER	0	-0.020	-0.013	30.027	-0.006	-0.006	0.000	0.000	0.000	0.000
169	A	170	GLN	0	-0.015	-0.010	25.033	0.005	0.005	0.000	0.000	0.000	0.000
170	A	171	PHE	0	-0.024	-0.022	29.274	-0.013	-0.013	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.043	0.024	31.226	0.007	0.007	0.000	0.000	0.000	0.000
172	A	173	ILE	0	-0.031	-0.013	33.347	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	174	TYR	0	-0.044	-0.041	30.790	0.000	0.000	0.000	0.000	0.000	0.000
174	A	175	GLY	0	0.020	0.012	36.794	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	176	ASP	-1	-0.902	-0.966	40.593	-0.058	-0.058	0.000	0.000	0.000	0.000
176	A	177	LYS	1	0.823	0.905	41.840	0.062	0.062	0.000	0.000	0.000	0.000
177	A	178	GLN	0	-0.047	-0.030	38.529	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	179	GLU	-1	-0.856	-0.918	37.171	-0.066	-0.066	0.000	0.000	0.000	0.000
179	A	180	GLU	-1	-0.901	-0.915	31.551	-0.109	-0.109	0.000	0.000	0.000	0.000
180	A	181	MET	0	-0.041	-0.011	35.906	0.005	0.005	0.000	0.000	0.000	0.000
181	A	182	VAL	0	0.025	0.005	32.731	-0.007	-0.007	0.000	0.000	0.000	0.000
182	A	183	VAL	0	-0.010	-0.002	35.672	0.006	0.006	0.000	0.000	0.000	0.000
183	A	184	PHE	0	0.015	0.003	32.959	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	185	THR	0	-0.031	-0.016	35.806	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	SER	0	0.005	0.008	38.039	0.005	0.005	0.000	0.000	0.000	0.000
186	A	187	PRO	0	-0.011	-0.017	41.742	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.012	0.012	45.131	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	189	THR	0	-0.037	-0.051	47.521	0.004	0.004	0.000	0.000	0.000	0.000
189	A	190	LYS	1	0.840	0.884	51.156	0.032	0.032	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.862	-0.909	52.499	-0.034	-0.034	0.000	0.000	0.000	0.000
191	A	192	ASP	-1	-0.816	-0.878	48.273	-0.046	-0.046	0.000	0.000	0.000	0.000
192	A	193	LEU	0	-0.049	-0.042	50.602	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	194	ASP	-1	-0.903	-0.940	52.762	-0.035	-0.035	0.000	0.000	0.000	0.000
194	A	195	ASN	0	-0.070	-0.036	51.726	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	LEU	0	0.010	0.007	48.968	-0.003	-0.003	0.000	0.000	0.000	0.000
196	A	197	GLU	-1	-0.870	-0.937	49.801	-0.052	-0.052	0.000	0.000	0.000	0.000
197	A	198	GLY	0	0.012	0.006	47.991	-0.002	-0.002	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.013	-0.007	44.797	-0.004	-0.004	0.000	0.000	0.000	0.000
199	A	200	GLN	0	-0.116	-0.057	45.716	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	201	PHE	0	-0.041	-0.021	45.093	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	202	CYS	0	-0.053	-0.033	39.835	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	203	PRO	0	-0.007	0.019	39.451	0.004	0.004	0.000	0.000	0.000	0.000
203	A	204	MET	0	0.010	0.008	39.821	-0.002	-0.002	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.042	-0.033	36.830	-0.002	-0.002	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.056	0.027	39.596	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	GLN	0	-0.049	-0.054	37.300	-0.004	-0.004	0.000	0.000	0.000	0.000
207	A	208	GLU	-1	-0.792	-0.896	42.145	-0.030	-0.030	0.000	0.000	0.000	0.000
208	A	209	ASN	0	-0.072	-0.035	43.074	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ILE	0	0.002	0.009	42.234	0.003	0.003	0.000	0.000	0.000	0.000
210	A	211	PRO	0	-0.013	-0.005	43.742	0.000	0.000	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.822	0.900	39.378	0.023	0.023	0.000	0.000	0.000	0.000
212	A	213	ALA	0	-0.015	-0.010	43.357	0.001	0.001	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.013	-0.019	38.666	0.002	0.002	0.000	0.000	0.000	0.000
214	A	215	GLU	-1	-0.787	-0.846	35.285	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	216	LEU	0	-0.007	-0.017	33.281	0.007	0.007	0.000	0.000	0.000	0.000
216	A	217	ARG	1	0.800	0.890	24.508	0.046	0.046	0.000	0.000	0.000	0.000
217	A	218	ILE	0	0.001	-0.007	27.735	0.011	0.011	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.019	-0.009	21.783	-0.020	-0.020	0.000	0.000	0.000	0.000
219	A	220	ILE	0	-0.009	-0.007	22.236	0.019	0.019	0.000	0.000	0.000	0.000
220	A	221	VAL	0	-0.004	-0.010	16.682	-0.030	-0.030	0.000	0.000	0.000	0.000
221	A	222	GLY	0	0.000	-0.008	18.612	0.040	0.040	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.958	-0.987	19.441	0.050	0.050	0.000	0.000	0.000	0.000
223	A	224	GLN	0	-0.014	0.003	20.409	0.008	0.008	0.000	0.000	0.000	0.000
224	A	225	ILE	0	-0.003	-0.012	22.926	-0.019	-0.019	0.000	0.000	0.000	0.000
225	A	226	PHE	0	-0.010	-0.005	20.557	0.010	0.010	0.000	0.000	0.000	0.000
226	A	227	THR	0	0.037	0.013	25.901	-0.017	-0.017	0.000	0.000	0.000	0.000
227	A	228	ALA	0	-0.007	0.004	29.452	0.009	0.009	0.000	0.000	0.000	0.000
228	A	229	ALA	0	0.003	-0.004	31.063	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	230	ILE	0	0.002	0.000	34.626	0.005	0.005	0.000	0.000	0.000	0.000
230	A	231	ASN	0	0.062	0.040	36.875	-0.006	-0.006	0.000	0.000	0.000	0.000
231	A	232	SER	0	-0.021	-0.046	39.353	0.001	0.001	0.000	0.000	0.000	0.000
232	A	233	GLN	0	-0.016	0.008	41.359	-0.002	-0.002	0.000	0.000	0.000	0.000
233	A	234	GLN	0	-0.010	0.001	45.105	0.000	0.000	0.000	0.000	0.000	0.000
234	A	235	LEU	0	-0.004	0.000	46.996	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	ASP	-1	-0.788	-0.896	46.969	0.007	0.007	0.000	0.000	0.000	0.000
236	A	237	GLY	0	0.000	-0.006	49.531	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	ALA	0	-0.022	-0.002	49.035	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	ILE	0	-0.047	-0.028	48.903	0.002	0.002	0.000	0.000	0.000	0.000
239	A	240	TYR	0	-0.018	0.010	51.828	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	ASP	-1	-0.807	-0.917	54.306	0.011	0.011	0.000	0.000	0.000	0.000
241	A	242	TRP	0	-0.025	-0.001	57.463	0.000	0.000	0.000	0.000	0.000	0.000
242	A	243	ARG	1	0.873	0.928	60.187	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	244	LYS	1	0.839	0.912	55.256	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.779	-0.883	51.167	0.004	0.004	0.000	0.000	0.000	0.000
245	A	246	GLY	0	0.010	0.013	51.260	0.001	0.001	0.000	0.000	0.000	0.000
246	A	247	ARG	1	0.759	0.841	42.905	-0.005	-0.005	0.000	0.000	0.000	0.000
247	A	248	ALA	0	-0.005	0.004	47.240	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	249	LEU	0	-0.070	-0.021	44.509	0.001	0.001	0.000	0.000	0.000	0.000
249	A	250	HIS	0	-0.024	-0.019	38.903	-0.003	-0.003	0.000	0.000	0.000	0.000
250	A	251	GLN	0	-0.001	-0.003	39.197	0.001	0.001	0.000	0.000	0.000	0.000
251	A	252	GLN	0	-0.003	-0.005	35.040	-0.004	-0.004	0.000	0.000	0.000	0.000
252	A	253	TRP	0	0.016	0.007	31.702	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.060	-0.023	33.723	0.004	0.004	0.000	0.000	0.000	0.000
254	A	255	PRO	0	0.034	0.000	31.323	-0.004	-0.004	0.000	0.000	0.000	0.000
255	A	256	TYR	0	-0.038	-0.027	32.476	-0.004	-0.004	0.000	0.000	0.000	0.000
256	A	257	ASP	-1	-0.881	-0.931	33.170	0.061	0.061	0.000	0.000	0.000	0.000
257	A	258	LEU	0	-0.005	0.001	31.143	-0.007	-0.007	0.000	0.000	0.000	0.000
258	A	259	PRO	0	0.040	0.020	34.882	0.005	0.005	0.000	0.000	0.000	0.000
259	A	260	LYS	1	1.008	0.991	34.369	-0.054	-0.054	0.000	0.000	0.000	0.000
260	A	261	THR	0	-0.080	-0.036	34.581	0.001	0.001	0.000	0.000	0.000	0.000
261	A	262	ILE	0	0.077	0.039	33.556	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	263	GLU	-1	-0.881	-0.932	30.705	0.048	0.048	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.886	0.935	30.343	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	265	GLN	0	-0.072	-0.056	31.151	-0.002	-0.002	0.000	0.000	0.000	0.000
265	A	266	LEU	0	0.026	0.010	28.908	-0.010	-0.010	0.000	0.000	0.000	0.000
266	A	267	LEU	0	0.028	0.026	25.145	-0.012	-0.012	0.000	0.000	0.000	0.000
267	A	268	GLU	-1	-0.863	-0.917	26.874	-0.015	-0.015	0.000	0.000	0.000	0.000
268	A	269	LEU	0	0.004	0.009	28.515	-0.012	-0.012	0.000	0.000	0.000	0.000
269	A	270	MET	0	-0.006	0.004	21.198	-0.024	-0.024	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.862	0.925	24.002	-0.008	-0.008	0.000	0.000	0.000	0.000
271	A	272	TYR	0	-0.032	-0.009	25.253	-0.016	-0.016	0.000	0.000	0.000	0.000
272	A	273	PHE	0	0.011	0.003	24.531	-0.015	-0.015	0.000	0.000	0.000	0.000
273	A	274	GLY	0	-0.075	-0.026	22.099	-0.029	-0.029	0.000	0.000	0.000	0.000
274	A	275	LEU	0	-0.062	-0.031	19.605	-0.038	-0.038	0.000	0.000	0.000	0.000
275	A	276	ASN	0	-0.022	-0.040	16.156	0.083	0.083	0.000	0.000	0.000	0.000
276	A	277	TYR	0	-0.021	-0.028	16.823	0.054	0.054	0.000	0.000	0.000	0.000
277	A	278	GLY	0	0.016	0.010	18.701	-0.032	-0.032	0.000	0.000	0.000	0.000
278	A	279	ALA	0	-0.037	0.000	21.786	0.026	0.026	0.000	0.000	0.000	0.000
279	A	280	ILE	0	0.008	-0.008	24.406	-0.017	-0.017	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.828	-0.878	28.034	-0.045	-0.045	0.000	0.000	0.000	0.000
281	A	282	MET	0	-0.028	-0.024	31.094	-0.002	-0.002	0.000	0.000	0.000	0.000
282	A	283	ILE	0	0.009	0.004	34.471	0.002	0.002	0.000	0.000	0.000	0.000
283	A	284	VAL	0	0.015	0.019	37.948	0.001	0.001	0.000	0.000	0.000	0.000
284	A	285	THR	0	-0.005	-0.019	40.794	0.000	0.000	0.000	0.000	0.000	0.000
285	A	286	PRO	0	0.015	-0.015	44.454	0.003	0.003	0.000	0.000	0.000	0.000
286	A	287	ASP	-1	-0.849	-0.882	47.288	-0.004	-0.004	0.000	0.000	0.000	0.000
287	A	288	GLU	-1	-0.865	-0.911	42.452	0.016	0.016	0.000	0.000	0.000	0.000
288	A	289	ARG	1	0.847	0.923	43.215	0.010	0.010	0.000	0.000	0.000	0.000
289	A	290	TYR	0	-0.015	-0.032	37.251	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.042	-0.014	38.485	-0.002	-0.002	0.000	0.000	0.000	0.000
291	A	292	PHE	0	-0.001	-0.010	30.617	0.001	0.001	0.000	0.000	0.000	0.000
292	A	293	LEU	0	0.003	-0.008	34.029	-0.002	-0.002	0.000	0.000	0.000	0.000
293	A	294	GLU	-1	-0.825	-0.905	29.574	-0.106	-0.106	0.000	0.000	0.000	0.000
294	A	295	ILE	0	0.005	0.008	24.971	0.009	0.009	0.000	0.000	0.000	0.000
295	A	296	ASN	0	0.025	0.004	22.952	-0.031	-0.031	0.000	0.000	0.000	0.000
296	A	297	PRO	0	0.049	0.011	20.502	0.010	0.010	0.000	0.000	0.000	0.000
297	A	298	VAL	0	-0.007	0.019	17.329	-0.018	-0.018	0.000	0.000	0.000	0.000
298	A	299	GLY	0	0.033	0.028	19.541	-0.001	-0.001	0.000	0.000	0.000	0.000
299	A	300	GLU	-1	-0.761	-0.855	20.265	-0.151	-0.151	0.000	0.000	0.000	0.000
300	A	301	PHE	0	0.048	0.031	16.210	0.003	0.003	0.000	0.000	0.000	0.000
301	A	302	PHE	0	0.064	0.028	20.098	0.014	0.014	0.000	0.000	0.000	0.000
302	A	303	TRP	0	-0.002	-0.001	21.875	0.019	0.019	0.000	0.000	0.000	0.000
303	A	304	LEU	0	0.001	0.009	24.749	0.003	0.003	0.000	0.000	0.000	0.000
304	A	305	GLU	-1	-0.804	-0.861	19.651	0.126	0.126	0.000	0.000	0.000	0.000
305	A	306	LEU	0	-0.022	-0.030	21.374	0.015	0.015	0.000	0.000	0.000	0.000
306	A	307	TYR	0	-0.032	-0.010	24.980	-0.002	-0.002	0.000	0.000	0.000	0.000
307	A	308	PRO	0	-0.003	0.017	28.093	0.005	0.005	0.000	0.000	0.000	0.000
308	A	309	PRO	0	-0.020	-0.017	28.319	-0.010	-0.010	0.000	0.000	0.000	0.000
309	A	310	TYR	0	-0.042	-0.023	26.341	0.007	0.007	0.000	0.000	0.000	0.000
310	A	311	PHE	0	0.019	0.005	24.122	0.017	0.017	0.000	0.000	0.000	0.000
311	A	312	PRO	0	0.007	0.012	20.293	-0.010	-0.010	0.000	0.000	0.000	0.000
312	A	313	ILE	0	0.013	-0.004	18.812	0.025	0.025	0.000	0.000	0.000	0.000
313	A	314	SER	0	-0.063	-0.077	15.685	0.021	0.021	0.000	0.000	0.000	0.000
314	A	315	GLN	0	-0.040	-0.036	14.417	0.017	0.017	0.000	0.000	0.000	0.000
315	A	316	ALA	0	0.059	0.041	14.509	0.071	0.071	0.000	0.000	0.000	0.000
316	A	317	ILE	0	-0.038	-0.023	12.522	0.026	0.026	0.000	0.000	0.000	0.000
317	A	318	ALA	0	-0.020	-0.016	10.355	0.001	0.001	0.000	0.000	0.000	0.000
318	A	319	GLU	-1	-0.829	-0.913	10.075	0.666	0.666	0.000	0.000	0.000	0.000
319	A	320	ILE	0	-0.008	0.000	11.617	0.168	0.168	0.000	0.000	0.000	0.000
320	A	321	LEU	0	-0.038	-0.021	7.777	-0.014	-0.014	0.000	0.000	0.000	0.000
321	A	322	VAL	0	-0.054	-0.032	6.116	0.638	0.638	0.000	0.000	0.000	0.000
322	A	323	ASN	0	-0.043	-0.029	7.977	0.349	0.349	0.000	0.000	0.000	0.000
323	A	324	SER	0	-0.052	-0.004	9.087	-0.140	-0.140	0.000	0.000	0.000	0.000
324	A	325	ALA	0	-0.032	-0.016	11.282	-0.174	-0.174	0.000	0.000	0.000	0.000

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