FMO DATABASE

FMODB ID: ZVV3N

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-5640761.332076
FMO2-HF: Nuclear repulsion	5505841.191995
FMO2-HF: Total energy	-134920.140081
FMO2-MP2: Total energy	-135314.934746

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.
-4.523	-0.918	0.333	-1.818	-2.119	-0.006

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 : 0.002

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	ASN	0	0.022	0.029	2.826	-2.952	0.194	0.330	-1.648	-1.828	-0.005
4	A	9	GLU	-1	-0.871	-0.965	4.999	-0.589	-0.528	-0.001	-0.002	-0.058	0.000
5	A	10	THR	0	-0.040	-0.034	7.147	0.502	0.502	0.000	0.000	0.000	0.000
6	A	11	PHE	0	0.015	-0.009	9.489	0.246	0.246	0.000	0.000	0.000	0.000
7	A	12	LEU	0	0.006	-0.001	10.275	0.178	0.178	0.000	0.000	0.000	0.000
8	A	13	LYS	1	0.940	0.985	8.441	1.229	1.229	0.000	0.000	0.000	0.000
9	A	14	ALA	0	0.058	0.045	12.805	0.109	0.109	0.000	0.000	0.000	0.000
10	A	15	ALA	0	-0.049	-0.030	15.213	0.096	0.096	0.000	0.000	0.000	0.000
11	A	16	ARG	1	0.859	0.936	11.837	0.684	0.684	0.000	0.000	0.000	0.000
12	A	17	GLY	0	-0.015	-0.009	17.900	0.045	0.045	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.888	-0.946	13.592	-0.487	-0.487	0.000	0.000	0.000	0.000
14	A	19	LYS	1	0.947	0.973	15.264	0.342	0.342	0.000	0.000	0.000	0.000
15	A	20	ALA	0	-0.037	-0.026	11.122	-0.071	-0.071	0.000	0.000	0.000	0.000
16	A	21	ASP	-1	-0.902	-0.950	9.113	-1.014	-1.014	0.000	0.000	0.000	0.000
17	A	22	HIS	0	-0.081	-0.049	8.776	0.196	0.196	0.000	0.000	0.000	0.000
18	A	23	THR	0	-0.007	-0.013	13.260	-0.018	-0.018	0.000	0.000	0.000	0.000
19	A	24	PRO	0	-0.030	0.003	12.398	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	25	VAL	0	0.004	-0.011	14.014	0.146	0.146	0.000	0.000	0.000	0.000
21	A	26	TRP	0	-0.042	-0.031	15.261	-0.092	-0.092	0.000	0.000	0.000	0.000
22	A	27	TYR	0	0.010	-0.026	17.775	0.077	0.077	0.000	0.000	0.000	0.000
23	A	28	MET	0	-0.021	0.006	21.462	0.004	0.004	0.000	0.000	0.000	0.000
24	A	29	ARG	1	0.924	0.948	23.987	0.292	0.292	0.000	0.000	0.000	0.000
25	A	30	GLN	0	0.045	0.037	16.896	0.025	0.025	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.046	0.034	20.501	0.005	0.005	0.000	0.000	0.000	0.000
27	A	32	GLY	0	-0.017	-0.020	22.361	0.025	0.025	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.910	0.929	26.034	0.205	0.205	0.000	0.000	0.000	0.000
29	A	34	SER	0	0.019	0.035	25.267	0.018	0.018	0.000	0.000	0.000	0.000
30	A	35	GLN	0	0.046	0.033	20.368	0.019	0.019	0.000	0.000	0.000	0.000
31	A	36	PRO	0	-0.013	-0.023	25.143	0.022	0.022	0.000	0.000	0.000	0.000
32	A	37	GLU	-1	-0.854	-0.946	22.164	-0.271	-0.271	0.000	0.000	0.000	0.000
33	A	38	TYR	0	0.022	0.020	24.784	0.026	0.026	0.000	0.000	0.000	0.000
34	A	39	ARG	1	0.909	0.949	26.032	0.228	0.228	0.000	0.000	0.000	0.000
35	A	40	LYS	1	0.966	0.985	28.168	0.189	0.189	0.000	0.000	0.000	0.000
36	A	41	LEU	0	0.045	0.042	24.300	0.014	0.014	0.000	0.000	0.000	0.000
37	A	42	LYS	1	0.926	0.943	28.132	0.193	0.193	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-1.001	-1.007	30.483	-0.114	-0.114	0.000	0.000	0.000	0.000
39	A	44	LYS	1	0.942	1.008	29.544	0.111	0.111	0.000	0.000	0.000	0.000
40	A	45	TYR	0	0.005	-0.015	27.625	0.008	0.008	0.000	0.000	0.000	0.000
41	A	46	GLY	0	0.045	0.032	31.606	0.006	0.006	0.000	0.000	0.000	0.000
42	A	47	LEU	0	-0.042	-0.053	30.871	-0.008	-0.008	0.000	0.000	0.000	0.000
43	A	48	PHE	0	0.022	0.037	30.682	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.835	-0.927	29.662	-0.117	-0.117	0.000	0.000	0.000	0.000
45	A	50	ILE	0	-0.008	0.010	25.364	-0.009	-0.009	0.000	0.000	0.000	0.000
46	A	51	THR	0	-0.075	-0.071	26.036	-0.019	-0.019	0.000	0.000	0.000	0.000
47	A	52	HIS	1	0.850	0.921	27.874	0.149	0.149	0.000	0.000	0.000	0.000
48	A	53	GLN	0	0.079	0.062	26.005	0.007	0.007	0.000	0.000	0.000	0.000
49	A	54	PRO	0	0.040	0.036	22.299	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.883	-0.952	20.599	-0.148	-0.148	0.000	0.000	0.000	0.000
51	A	56	LEU	0	-0.079	-0.028	21.013	-0.025	-0.025	0.000	0.000	0.000	0.000
52	A	57	CYS	0	-0.022	-0.015	22.102	-0.028	-0.028	0.000	0.000	0.000	0.000
53	A	58	ALA	0	0.048	0.051	17.186	-0.049	-0.049	0.000	0.000	0.000	0.000
54	A	59	TYR	0	0.000	0.000	17.335	-0.061	-0.061	0.000	0.000	0.000	0.000
55	A	60	VAL	0	-0.020	-0.016	18.514	-0.043	-0.043	0.000	0.000	0.000	0.000
56	A	61	THR	0	-0.041	-0.054	16.519	-0.025	-0.025	0.000	0.000	0.000	0.000
57	A	62	ARG	1	0.927	0.968	13.484	0.354	0.354	0.000	0.000	0.000	0.000
58	A	63	LEU	0	0.011	0.014	14.749	-0.089	-0.089	0.000	0.000	0.000	0.000
59	A	64	PRO	0	-0.017	0.000	16.249	-0.030	-0.030	0.000	0.000	0.000	0.000
60	A	65	VAL	0	0.002	0.010	10.734	-0.031	-0.031	0.000	0.000	0.000	0.000
61	A	66	GLU	-1	-0.890	-0.948	12.013	-0.704	-0.704	0.000	0.000	0.000	0.000
62	A	67	GLN	0	-0.066	-0.031	13.156	0.017	0.017	0.000	0.000	0.000	0.000
63	A	68	TYR	0	-0.054	-0.048	15.657	0.075	0.075	0.000	0.000	0.000	0.000
64	A	69	GLY	0	0.038	0.040	11.700	0.005	0.005	0.000	0.000	0.000	0.000
65	A	70	VAL	0	-0.082	-0.036	12.216	-0.101	-0.101	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.739	-0.846	10.586	-1.775	-1.775	0.000	0.000	0.000	0.000
67	A	72	ALA	0	0.033	0.007	11.108	-0.122	-0.122	0.000	0.000	0.000	0.000
68	A	73	ALA	0	0.029	0.026	13.518	0.094	0.094	0.000	0.000	0.000	0.000
69	A	74	ILE	0	-0.044	-0.010	15.582	0.029	0.029	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.015	-0.001	19.175	0.018	0.018	0.000	0.000	0.000	0.000
71	A	76	TYR	0	-0.018	0.007	20.338	0.037	0.037	0.000	0.000	0.000	0.000
72	A	77	LYS	1	0.854	0.907	22.828	0.296	0.296	0.000	0.000	0.000	0.000
73	A	78	ASP	-1	-0.847	-0.933	26.126	-0.194	-0.194	0.000	0.000	0.000	0.000
74	A	79	ILE	0	-0.046	-0.012	29.740	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	80	MET	0	-0.020	-0.001	30.935	0.004	0.004	0.000	0.000	0.000	0.000
76	A	81	THR	0	-0.057	-0.037	28.653	0.010	0.010	0.000	0.000	0.000	0.000
77	A	82	PRO	0	0.016	0.003	30.842	0.009	0.009	0.000	0.000	0.000	0.000
78	A	83	LEU	0	0.003	-0.008	33.004	0.009	0.009	0.000	0.000	0.000	0.000
79	A	84	PRO	0	0.066	0.021	35.354	0.007	0.007	0.000	0.000	0.000	0.000
80	A	85	SER	0	-0.038	-0.011	34.738	0.004	0.004	0.000	0.000	0.000	0.000
81	A	86	ILE	0	-0.061	-0.015	37.105	0.005	0.005	0.000	0.000	0.000	0.000
82	A	87	GLY	0	0.031	0.015	39.656	0.005	0.005	0.000	0.000	0.000	0.000
83	A	88	VAL	0	-0.068	-0.027	39.800	0.003	0.003	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.907	-0.968	40.250	-0.094	-0.094	0.000	0.000	0.000	0.000
85	A	90	DVA	0	-0.067	-0.037	36.559	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.724	-0.831	39.618	-0.088	-0.088	0.000	0.000	0.000	0.000
87	A	92	ILE	0	0.005	0.024	39.894	-0.009	-0.009	0.000	0.000	0.000	0.000
88	A	93	DLY	1	0.775	0.841	39.547	0.095	0.095	0.000	0.000	0.000	0.000
89	A	94	DSG	0	-0.049	-0.032	36.281	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	95	GLY	0	-0.031	-0.013	37.902	0.002	0.002	0.000	0.000	0.000	0.000
91	A	96	ILE	0	-0.034	-0.009	37.770	0.002	0.002	0.000	0.000	0.000	0.000
92	A	97	GLY	0	-0.010	-0.019	37.169	0.007	0.007	0.000	0.000	0.000	0.000
93	A	98	PRO	0	0.074	0.031	34.405	0.007	0.007	0.000	0.000	0.000	0.000
94	A	99	VAL	0	-0.019	-0.005	37.720	-0.006	-0.006	0.000	0.000	0.000	0.000
95	A	100	ILE	0	-0.008	-0.003	39.899	0.002	0.002	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.825	-0.898	43.227	-0.089	-0.089	0.000	0.000	0.000	0.000
97	A	102	GLN	0	-0.085	-0.045	46.503	0.004	0.004	0.000	0.000	0.000	0.000
98	A	103	PRO	0	-0.032	-0.022	46.580	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	104	ILE	0	-0.007	-0.001	45.055	0.005	0.005	0.000	0.000	0.000	0.000
100	A	105	ARG	1	0.890	0.935	48.081	0.075	0.075	0.000	0.000	0.000	0.000
101	A	106	SER	0	-0.025	-0.013	51.631	0.002	0.002	0.000	0.000	0.000	0.000
102	A	107	LEU	0	0.079	0.027	50.135	-0.003	-0.003	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.041	0.020	50.751	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	109	ASP	-1	-0.845	-0.927	48.759	-0.073	-0.073	0.000	0.000	0.000	0.000
105	A	110	ILE	0	-0.012	-0.006	45.227	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	111	GLU	-1	-0.922	-0.981	46.516	-0.066	-0.066	0.000	0.000	0.000	0.000
107	A	112	LYS	1	0.841	0.941	47.722	0.068	0.068	0.000	0.000	0.000	0.000
108	A	113	LEU	0	-0.025	0.009	42.583	0.000	0.000	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.010	0.005	42.314	0.003	0.003	0.000	0.000	0.000	0.000
110	A	115	GLN	0	-0.062	-0.048	38.209	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	116	ILE	0	0.002	0.006	31.691	0.001	0.001	0.000	0.000	0.000	0.000
112	A	117	ASP	-1	-0.909	-0.949	33.822	-0.075	-0.075	0.000	0.000	0.000	0.000
113	A	118	PRO	0	-0.040	-0.028	28.968	0.001	0.001	0.000	0.000	0.000	0.000
114	A	119	GLU	-1	-0.923	-0.976	27.139	-0.099	-0.099	0.000	0.000	0.000	0.000
115	A	120	GLN	0	-0.031	-0.006	29.867	0.013	0.013	0.000	0.000	0.000	0.000
116	A	121	ASP	-1	-0.834	-0.914	32.872	-0.091	-0.091	0.000	0.000	0.000	0.000
117	A	122	VAL	0	-0.112	-0.061	28.679	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	123	PRO	0	0.090	0.048	27.729	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	124	TYR	0	0.068	0.021	25.806	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	125	VAL	0	-0.017	0.011	23.400	-0.020	-0.020	0.000	0.000	0.000	0.000
121	A	126	LEU	0	0.002	-0.001	22.408	-0.033	-0.033	0.000	0.000	0.000	0.000
122	A	127	GLU	-1	-0.924	-0.971	21.285	-0.118	-0.118	0.000	0.000	0.000	0.000
123	A	128	THR	0	-0.023	-0.025	19.492	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	129	ILE	0	-0.050	-0.022	17.740	-0.047	-0.047	0.000	0.000	0.000	0.000
125	A	130	LYS	1	0.964	0.993	16.339	0.081	0.081	0.000	0.000	0.000	0.000
126	A	131	LEU	0	0.028	0.019	15.694	-0.012	-0.012	0.000	0.000	0.000	0.000
127	A	132	LEU	0	-0.027	-0.024	13.986	-0.034	-0.034	0.000	0.000	0.000	0.000
128	A	133	VAL	0	-0.061	-0.023	11.972	-0.141	-0.141	0.000	0.000	0.000	0.000
129	A	134	ASN	0	-0.061	-0.033	11.038	-0.066	-0.066	0.000	0.000	0.000	0.000
130	A	135	GLU	-1	-0.955	-0.972	11.367	0.118	0.118	0.000	0.000	0.000	0.000
131	A	136	GLN	0	-0.036	-0.004	10.723	-0.014	-0.014	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.042	-0.014	9.153	-0.145	-0.145	0.000	0.000	0.000	0.000
133	A	138	ASN	0	-0.023	-0.012	3.755	-0.747	-0.349	0.004	-0.168	-0.233	-0.001
134	A	139	VAL	0	0.001	0.018	6.032	-1.048	-1.048	0.000	0.000	0.000	0.000
135	A	140	PRO	0	0.000	0.004	8.855	0.342	0.342	0.000	0.000	0.000	0.000
136	A	141	LEU	0	0.007	0.006	11.539	0.032	0.032	0.000	0.000	0.000	0.000
137	A	142	ILE	0	-0.002	0.001	15.027	0.063	0.063	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.066	0.022	18.018	0.027	0.027	0.000	0.000	0.000	0.000
139	A	144	PHE	0	-0.045	-0.033	21.235	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	145	SER	0	0.027	0.013	24.548	0.028	0.028	0.000	0.000	0.000	0.000
141	A	146	GLY	0	0.025	0.017	28.262	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	147	ALA	0	0.028	0.024	31.219	0.004	0.004	0.000	0.000	0.000	0.000
143	A	148	PRO	0	0.058	0.012	33.017	0.005	0.005	0.000	0.000	0.000	0.000
144	A	149	PHE	0	0.050	0.038	36.623	0.008	0.008	0.000	0.000	0.000	0.000
145	A	150	THR	0	-0.023	-0.028	34.248	0.005	0.005	0.000	0.000	0.000	0.000
146	A	151	LEU	0	0.005	-0.002	33.558	0.005	0.005	0.000	0.000	0.000	0.000
147	A	152	ALA	0	0.054	0.009	37.389	0.007	0.007	0.000	0.000	0.000	0.000
148	A	153	SER	0	-0.013	-0.014	39.994	0.008	0.008	0.000	0.000	0.000	0.000
149	A	154	TYR	0	-0.070	-0.028	35.307	0.004	0.004	0.000	0.000	0.000	0.000
150	A	155	MET	0	0.014	0.032	39.929	0.006	0.006	0.000	0.000	0.000	0.000
151	A	156	THR	0	-0.034	-0.005	42.972	0.008	0.008	0.000	0.000	0.000	0.000
152	A	157	GLU	-1	-0.864	-0.928	44.436	-0.106	-0.106	0.000	0.000	0.000	0.000
153	A	158	GLY	0	0.014	0.034	45.000	0.006	0.006	0.000	0.000	0.000	0.000
154	A	159	GLY	0	-0.033	-0.013	44.228	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	160	PRO	0	-0.017	-0.009	43.201	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	161	SER	0	0.008	0.003	43.496	0.005	0.005	0.000	0.000	0.000	0.000
157	A	162	LYS	1	0.941	0.967	43.067	0.128	0.128	0.000	0.000	0.000	0.000
158	A	163	ASN	0	0.005	-0.019	43.884	-0.007	-0.007	0.000	0.000	0.000	0.000
159	A	164	TYR	0	0.001	0.009	40.582	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	165	ASN	0	0.017	0.004	45.527	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	166	LYS	1	0.974	0.991	48.834	0.090	0.090	0.000	0.000	0.000	0.000
162	A	167	THR	0	0.047	0.006	43.045	0.003	0.003	0.000	0.000	0.000	0.000
163	A	168	LYS	1	0.912	0.957	44.899	0.120	0.120	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.003	0.008	47.467	0.003	0.003	0.000	0.000	0.000	0.000
165	A	170	PHE	0	-0.004	0.017	47.500	0.003	0.003	0.000	0.000	0.000	0.000
166	A	171	MET	0	-0.027	-0.007	44.980	0.000	0.000	0.000	0.000	0.000	0.000
167	A	172	TYR	0	-0.107	-0.064	48.056	0.002	0.002	0.000	0.000	0.000	0.000
168	A	173	SER	0	-0.049	-0.037	51.079	0.004	0.004	0.000	0.000	0.000	0.000
169	A	174	MET	0	-0.056	-0.023	51.402	0.004	0.004	0.000	0.000	0.000	0.000
170	A	175	PRO	0	0.056	0.034	49.374	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	176	ASP	-1	-0.873	-0.935	48.591	-0.075	-0.075	0.000	0.000	0.000	0.000
172	A	177	ALA	0	-0.007	-0.012	48.765	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	178	TRP	0	0.011	-0.005	41.978	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	179	ASN	0	0.024	-0.005	44.441	-0.009	-0.009	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.001	0.015	43.851	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	181	LEU	0	0.019	-0.001	42.348	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	182	MET	0	-0.056	-0.029	40.229	-0.010	-0.010	0.000	0.000	0.000	0.000
178	A	183	SER	0	0.026	0.011	39.097	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	184	LYS	1	0.885	0.949	39.371	0.078	0.078	0.000	0.000	0.000	0.000
180	A	185	LEU	0	0.023	0.004	37.015	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	186	ALA	0	-0.004	-0.003	35.101	-0.010	-0.010	0.000	0.000	0.000	0.000
182	A	187	ASP	-1	-0.887	-0.938	34.367	-0.110	-0.110	0.000	0.000	0.000	0.000
183	A	188	MET	0	-0.016	0.006	33.837	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	189	ILE	0	-0.025	-0.020	30.152	-0.009	-0.009	0.000	0.000	0.000	0.000
185	A	190	ILE	0	0.015	0.002	29.899	-0.015	-0.015	0.000	0.000	0.000	0.000
186	A	191	VAL	0	0.012	0.009	29.423	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	192	TYR	0	0.046	0.017	27.859	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	193	VAL	0	-0.014	-0.019	24.571	-0.014	-0.014	0.000	0.000	0.000	0.000
189	A	194	LYS	1	0.931	0.969	24.699	0.134	0.134	0.000	0.000	0.000	0.000
190	A	195	ALA	0	-0.014	0.003	24.752	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	196	GLN	0	-0.019	-0.015	22.217	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	197	ILE	0	0.023	0.018	19.908	-0.027	-0.027	0.000	0.000	0.000	0.000
193	A	198	LYS	1	0.952	0.973	19.619	0.104	0.104	0.000	0.000	0.000	0.000
194	A	199	ALA	0	-0.075	-0.027	20.355	0.020	0.020	0.000	0.000	0.000	0.000
195	A	200	GLY	0	0.029	0.000	16.479	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	201	ALA	0	-0.041	-0.014	15.701	-0.080	-0.080	0.000	0.000	0.000	0.000
197	A	202	LYS	1	0.959	0.977	10.095	0.885	0.885	0.000	0.000	0.000	0.000
198	A	203	ALA	0	0.027	0.026	15.726	-0.005	-0.005	0.000	0.000	0.000	0.000
199	A	204	ILE	0	-0.015	0.005	17.965	0.013	0.013	0.000	0.000	0.000	0.000
200	A	205	GLN	0	0.033	0.023	21.475	-0.029	-0.029	0.000	0.000	0.000	0.000
201	A	206	ILE	0	-0.008	-0.015	23.479	0.017	0.017	0.000	0.000	0.000	0.000
202	A	207	PHE	0	-0.012	-0.012	24.394	-0.007	-0.007	0.000	0.000	0.000	0.000
203	A	208	ASP	-1	-0.793	-0.920	29.165	-0.170	-0.170	0.000	0.000	0.000	0.000
204	A	209	SER	0	-0.039	-0.033	32.576	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	210	TRP	0	0.007	-0.008	33.680	0.002	0.002	0.000	0.000	0.000	0.000
206	A	211	VAL	0	0.024	0.030	35.173	0.010	0.010	0.000	0.000	0.000	0.000
207	A	212	GLY	0	0.037	0.026	37.314	0.005	0.005	0.000	0.000	0.000	0.000
208	A	213	ALA	0	-0.026	-0.011	38.533	0.006	0.006	0.000	0.000	0.000	0.000
209	A	214	LEU	0	-0.040	-0.011	40.978	0.010	0.010	0.000	0.000	0.000	0.000
210	A	215	ASN	0	0.063	0.051	41.487	-0.007	-0.007	0.000	0.000	0.000	0.000
211	A	216	GLN	0	0.046	-0.001	40.266	0.005	0.005	0.000	0.000	0.000	0.000
212	A	217	ALA	0	-0.030	-0.012	42.373	0.000	0.000	0.000	0.000	0.000	0.000
213	A	218	ASP	-1	-0.779	-0.899	44.962	-0.104	-0.104	0.000	0.000	0.000	0.000
214	A	219	TYR	0	0.039	0.016	34.801	0.000	0.000	0.000	0.000	0.000	0.000
215	A	220	ARG	1	0.856	0.907	40.731	0.126	0.126	0.000	0.000	0.000	0.000
216	A	221	THR	0	-0.026	-0.001	42.095	0.003	0.003	0.000	0.000	0.000	0.000
217	A	222	TYR	0	-0.001	-0.009	43.787	0.002	0.002	0.000	0.000	0.000	0.000
218	A	223	ILE	0	-0.014	0.002	37.324	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	224	LYS	1	0.813	0.896	36.607	0.145	0.145	0.000	0.000	0.000	0.000
220	A	225	PRO	0	0.025	0.019	37.262	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	226	VAL	0	0.020	0.007	36.842	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	227	MET	0	-0.031	-0.004	33.633	-0.009	-0.009	0.000	0.000	0.000	0.000
223	A	228	ASN	0	0.038	0.018	33.090	-0.014	-0.014	0.000	0.000	0.000	0.000
224	A	229	ARG	1	0.857	0.944	33.560	0.109	0.109	0.000	0.000	0.000	0.000
225	A	230	ILE	0	0.023	0.000	30.156	0.000	0.000	0.000	0.000	0.000	0.000
226	A	231	PHE	0	0.042	0.004	26.702	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	232	SER	0	0.001	-0.007	28.752	-0.005	-0.005	0.000	0.000	0.000	0.000
228	A	233	GLU	-1	-0.963	-0.994	30.143	-0.118	-0.118	0.000	0.000	0.000	0.000
229	A	234	LEU	0	-0.042	-0.026	25.984	0.002	0.002	0.000	0.000	0.000	0.000
230	A	235	ALA	0	0.047	0.031	25.162	-0.016	-0.016	0.000	0.000	0.000	0.000
231	A	236	LYS	1	0.843	0.940	24.903	0.118	0.118	0.000	0.000	0.000	0.000
232	A	237	GLU	-1	-0.928	-0.975	22.869	-0.157	-0.157	0.000	0.000	0.000	0.000
233	A	238	ASN	0	-0.090	-0.028	20.352	-0.017	-0.017	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.031	-0.005	17.631	-0.034	-0.034	0.000	0.000	0.000	0.000
235	A	240	PRO	0	-0.004	-0.007	16.180	0.024	0.024	0.000	0.000	0.000	0.000
236	A	241	LEU	0	-0.025	-0.007	19.454	-0.009	-0.009	0.000	0.000	0.000	0.000
237	A	242	ILE	0	0.010	0.008	19.172	0.007	0.007	0.000	0.000	0.000	0.000
238	A	243	MET	0	-0.012	0.006	23.654	0.023	0.023	0.000	0.000	0.000	0.000
239	A	244	PHE	0	-0.014	-0.011	26.397	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	245	GLY	0	0.030	0.013	28.249	0.010	0.010	0.000	0.000	0.000	0.000
241	A	246	VAL	0	-0.054	-0.010	31.710	0.000	0.000	0.000	0.000	0.000	0.000
242	A	247	GLY	0	-0.025	-0.014	33.336	0.011	0.011	0.000	0.000	0.000	0.000
243	A	248	ALA	0	0.047	0.011	34.029	0.013	0.013	0.000	0.000	0.000	0.000
244	A	249	SER	0	0.041	0.026	34.418	-0.004	-0.004	0.000	0.000	0.000	0.000
245	A	250	HIS	0	-0.085	-0.047	35.454	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	251	LEU	0	-0.042	-0.021	35.776	0.008	0.008	0.000	0.000	0.000	0.000
247	A	252	ALA	0	0.031	0.025	32.240	-0.003	-0.003	0.000	0.000	0.000	0.000
248	A	253	GLY	0	0.043	0.016	32.789	-0.006	-0.006	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.821	-0.909	34.607	-0.146	-0.146	0.000	0.000	0.000	0.000
250	A	255	TRP	0	0.026	-0.005	30.080	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	256	HIS	0	0.068	0.044	29.056	-0.021	-0.021	0.000	0.000	0.000	0.000
252	A	257	ASP	-1	-0.834	-0.893	31.077	-0.159	-0.159	0.000	0.000	0.000	0.000
253	A	258	LEU	0	-0.058	-0.004	31.163	0.009	0.009	0.000	0.000	0.000	0.000
254	A	259	PRO	0	-0.037	-0.021	29.156	-0.012	-0.012	0.000	0.000	0.000	0.000
255	A	260	LEU	0	-0.052	-0.011	26.126	-0.006	-0.006	0.000	0.000	0.000	0.000
256	A	261	ASP	-1	-0.793	-0.915	21.657	-0.319	-0.319	0.000	0.000	0.000	0.000
257	A	262	VAL	0	-0.052	-0.024	19.892	-0.010	-0.010	0.000	0.000	0.000	0.000
258	A	263	VAL	0	-0.004	-0.006	23.273	0.018	0.018	0.000	0.000	0.000	0.000
259	A	264	GLY	0	-0.016	-0.010	25.371	-0.021	-0.021	0.000	0.000	0.000	0.000
260	A	265	LEU	0	-0.026	-0.010	26.209	0.030	0.030	0.000	0.000	0.000	0.000
261	A	266	ASP	-1	-0.783	-0.895	28.045	-0.240	-0.240	0.000	0.000	0.000	0.000
262	A	267	TRP	0	0.006	-0.016	30.734	-0.004	-0.004	0.000	0.000	0.000	0.000
263	A	268	ARG	1	0.789	0.894	31.951	0.208	0.208	0.000	0.000	0.000	0.000
264	A	269	LEU	0	-0.026	0.011	32.171	0.013	0.013	0.000	0.000	0.000	0.000
265	A	270	GLY	0	0.068	0.040	30.945	-0.016	-0.016	0.000	0.000	0.000	0.000
266	A	271	ILE	0	0.021	0.003	24.910	0.006	0.006	0.000	0.000	0.000	0.000
267	A	272	ASP	-1	-0.820	-0.915	29.032	-0.236	-0.236	0.000	0.000	0.000	0.000
268	A	273	GLU	-1	-0.939	-0.984	31.512	-0.175	-0.175	0.000	0.000	0.000	0.000
269	A	274	ALA	0	-0.001	-0.014	29.845	0.010	0.010	0.000	0.000	0.000	0.000
270	A	275	ARG	1	0.870	0.940	23.980	0.323	0.323	0.000	0.000	0.000	0.000
271	A	276	SER	0	-0.043	-0.014	31.199	0.013	0.013	0.000	0.000	0.000	0.000
272	A	277	LYS	1	0.837	0.929	34.314	0.186	0.186	0.000	0.000	0.000	0.000
273	A	278	GLY	0	-0.007	0.005	33.624	0.005	0.005	0.000	0.000	0.000	0.000
274	A	279	ILE	0	-0.057	-0.020	28.516	-0.003	-0.003	0.000	0.000	0.000	0.000
275	A	280	THR	0	-0.013	-0.029	28.131	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	281	LYS	1	0.833	0.933	25.116	0.222	0.222	0.000	0.000	0.000	0.000
277	A	282	THR	0	-0.012	0.032	19.680	0.007	0.007	0.000	0.000	0.000	0.000
278	A	283	VAL	0	0.030	0.022	22.483	0.021	0.021	0.000	0.000	0.000	0.000
279	A	284	GLN	0	-0.001	-0.019	19.941	-0.088	-0.088	0.000	0.000	0.000	0.000
280	A	285	GLY	0	-0.043	-0.030	22.273	0.029	0.029	0.000	0.000	0.000	0.000
281	A	286	ASN	0	-0.037	-0.019	23.889	0.032	0.032	0.000	0.000	0.000	0.000
282	A	287	LEU	0	0.036	0.024	26.049	0.023	0.023	0.000	0.000	0.000	0.000
283	A	288	ASP	-1	-0.773	-0.903	27.717	-0.241	-0.241	0.000	0.000	0.000	0.000
284	A	289	PRO	0	-0.015	-0.001	29.102	0.000	0.000	0.000	0.000	0.000	0.000
285	A	290	SER	0	-0.037	-0.025	30.131	0.002	0.002	0.000	0.000	0.000	0.000
286	A	291	ILE	0	0.008	0.006	30.113	0.010	0.010	0.000	0.000	0.000	0.000
287	A	292	LEU	0	-0.042	-0.027	25.990	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	293	LEU	0	-0.031	-0.012	29.761	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	294	ALA	0	-0.051	-0.007	32.741	0.017	0.017	0.000	0.000	0.000	0.000
290	A	295	PRO	0	0.034	0.008	32.558	-0.010	-0.010	0.000	0.000	0.000	0.000
291	A	296	TRP	0	0.017	-0.014	23.946	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	297	GLU	-1	-0.872	-0.948	30.012	-0.214	-0.214	0.000	0.000	0.000	0.000
293	A	298	VAL	0	-0.027	-0.012	32.030	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	299	ILE	0	0.009	0.015	26.600	-0.010	-0.010	0.000	0.000	0.000	0.000
295	A	300	GLU	-1	-0.885	-0.904	26.396	-0.315	-0.315	0.000	0.000	0.000	0.000
296	A	301	GLN	0	-0.047	-0.017	27.971	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	302	LYS	1	0.973	0.982	30.189	0.223	0.223	0.000	0.000	0.000	0.000
298	A	303	THR	0	-0.021	-0.047	23.482	-0.012	-0.012	0.000	0.000	0.000	0.000
299	A	304	LYS	1	0.944	0.972	25.394	0.249	0.249	0.000	0.000	0.000	0.000
300	A	305	GLU	-1	-0.919	-0.943	26.496	-0.238	-0.238	0.000	0.000	0.000	0.000
301	A	306	ILE	0	-0.011	-0.002	24.462	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	307	LEU	0	-0.044	-0.029	20.515	-0.017	-0.017	0.000	0.000	0.000	0.000
303	A	308	ASP	-1	-0.840	-0.895	23.557	-0.325	-0.325	0.000	0.000	0.000	0.000
304	A	309	GLN	0	0.037	0.027	25.923	0.004	0.004	0.000	0.000	0.000	0.000
305	A	310	GLY	0	-0.010	-0.015	23.303	0.005	0.005	0.000	0.000	0.000	0.000
306	A	311	MET	0	-0.146	-0.062	19.872	-0.042	-0.042	0.000	0.000	0.000	0.000
307	A	312	GLU	-1	-0.936	-0.947	22.061	-0.270	-0.270	0.000	0.000	0.000	0.000
308	A	313	SER	0	-0.072	-0.037	22.849	0.008	0.008	0.000	0.000	0.000	0.000
309	A	314	ASP	-1	-0.862	-0.946	17.554	-0.476	-0.476	0.000	0.000	0.000	0.000
310	A	315	GLY	0	-0.016	-0.014	17.982	-0.060	-0.060	0.000	0.000	0.000	0.000
311	A	316	PHE	0	-0.026	-0.021	18.637	0.036	0.036	0.000	0.000	0.000	0.000
312	A	317	ILE	0	0.017	0.018	16.409	-0.074	-0.074	0.000	0.000	0.000	0.000
313	A	318	PHE	0	0.040	0.021	18.162	0.074	0.074	0.000	0.000	0.000	0.000
314	A	319	ASN	0	0.082	0.039	19.299	-0.018	-0.018	0.000	0.000	0.000	0.000
315	A	320	LEU	0	0.001	-0.015	21.995	0.024	0.024	0.000	0.000	0.000	0.000
316	A	321	GLY	0	-0.012	0.007	25.522	-0.004	-0.004	0.000	0.000	0.000	0.000
317	A	322	HIS	0	0.046	-0.032	27.907	0.016	0.016	0.000	0.000	0.000	0.000
318	A	323	GLY	0	-0.048	-0.011	27.209	-0.024	-0.024	0.000	0.000	0.000	0.000
319	A	324	VAL	0	0.043	0.017	24.235	0.019	0.019	0.000	0.000	0.000	0.000
320	A	325	PHE	0	-0.046	-0.015	27.661	0.010	0.010	0.000	0.000	0.000	0.000
321	A	326	PRO	0	-0.084	-0.081	29.844	-0.007	-0.007	0.000	0.000	0.000	0.000
322	A	327	ASP	-1	-0.884	-0.942	30.592	-0.209	-0.209	0.000	0.000	0.000	0.000
323	A	328	VAL	0	0.023	0.040	26.583	0.003	0.003	0.000	0.000	0.000	0.000
324	A	329	SER	0	0.013	0.000	27.777	-0.007	-0.007	0.000	0.000	0.000	0.000
325	A	330	PRO	0	0.054	0.011	22.941	-0.017	-0.017	0.000	0.000	0.000	0.000
326	A	331	GLU	-1	-0.910	-0.954	22.512	-0.378	-0.378	0.000	0.000	0.000	0.000
327	A	332	VAL	0	-0.020	-0.003	23.535	-0.021	-0.021	0.000	0.000	0.000	0.000
328	A	333	LEU	0	0.007	0.011	21.397	-0.019	-0.019	0.000	0.000	0.000	0.000
329	A	334	LYS	1	0.989	1.023	17.287	0.407	0.407	0.000	0.000	0.000	0.000
330	A	335	LYS	1	0.894	0.960	19.028	0.265	0.265	0.000	0.000	0.000	0.000
331	A	336	LEU	0	-0.014	-0.011	20.901	-0.012	-0.012	0.000	0.000	0.000	0.000
332	A	337	THR	0	0.025	0.001	15.231	-0.012	-0.012	0.000	0.000	0.000	0.000
333	A	338	ALA	0	-0.011	0.007	16.119	-0.075	-0.075	0.000	0.000	0.000	0.000
334	A	339	PHE	0	0.049	0.029	17.183	-0.012	-0.012	0.000	0.000	0.000	0.000
335	A	340	VAL	0	0.020	0.011	17.123	0.005	0.005	0.000	0.000	0.000	0.000
336	A	341	HIS	1	0.804	0.905	12.301	1.216	1.216	0.000	0.000	0.000	0.000
337	A	342	GLU	-1	-0.918	-0.963	15.508	-0.582	-0.582	0.000	0.000	0.000	0.000
338	A	343	TYR	0	-0.116	-0.093	17.196	0.036	0.036	0.000	0.000	0.000	0.000
339	A	344	SER	0	-0.009	-0.052	16.569	-0.004	-0.004	0.000	0.000	0.000	0.000
340	A	345	GLN	0	0.043	0.013	12.639	-0.087	-0.087	0.000	0.000	0.000	0.000
341	A	346	ASN	0	-0.049	-0.009	15.854	0.051	0.051	0.000	0.000	0.000	0.000
342	A	347	LYS	1	0.944	0.964	18.884	0.374	0.374	0.000	0.000	0.000	0.000
343	A	348	LYS	1	0.882	0.949	15.749	0.640	0.640	0.000	0.000	0.000	0.000
344	A	349	MET	0	-0.067	-0.003	16.299	0.035	0.035	0.000	0.000	0.000	0.000

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