FMO DATABASE

FMODB ID: 52Z2Z

Calculation Name: 3KJE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KJE

Chain ID: A

ChEMBL ID:

UniProt ID: Q3ACS5

Base Structure: X-ray

Registration Date: 2023-06-21

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	254
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3254628.624754
FMO2-HF: Nuclear repulsion	3156126.021948
FMO2-HF: Total energy	-98502.602806
FMO2-MP2: Total energy	-98787.794657

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.
-13.299	-5.351	22.261	-9.437	-20.772	-0.037

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 : 0.003 / q_NPA : 0.004

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	LEU	0	0.015	-0.017	2.412	-0.043	0.088	6.158	-1.551	-4.738	0.009
4	A	4	ALA	0	0.015	0.017	4.928	-0.515	-0.477	-0.001	-0.016	-0.021	0.000
5	A	5	VAL	0	-0.002	0.000	8.597	0.163	0.163	0.000	0.000	0.000	0.000
6	A	6	ALA	0	0.029	0.023	10.830	-0.089	-0.089	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.032	-0.009	14.414	0.016	0.016	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.941	0.972	17.602	-0.094	-0.094	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.023	-0.006	20.429	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.070	0.052	21.151	-0.005	-0.005	0.000	0.000	0.000	0.000
11	A	11	VAL	0	0.091	0.044	19.450	0.012	0.012	0.000	0.000	0.000	0.000
12	A	12	GLY	0	-0.011	-0.002	18.986	0.006	0.006	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.731	0.867	15.235	-0.169	-0.169	0.000	0.000	0.000	0.000
14	A	14	THR	0	0.023	0.023	14.817	0.028	0.028	0.000	0.000	0.000	0.000
15	A	15	THR	0	-0.049	-0.027	14.492	-0.003	-0.003	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.024	-0.007	11.915	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	17	ALA	0	0.027	0.013	10.091	0.030	0.030	0.000	0.000	0.000	0.000
18	A	18	ALA	0	0.022	0.013	10.107	-0.025	-0.025	0.000	0.000	0.000	0.000
19	A	19	GLY	0	0.014	-0.009	12.044	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.010	-0.020	7.302	-0.037	-0.037	0.000	0.000	0.000	0.000
21	A	21	ILE	0	0.018	0.011	7.570	-0.141	-0.141	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.932	0.970	8.606	-0.051	-0.051	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.015	-0.004	8.338	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	24	MET	0	-0.011	-0.001	2.103	0.814	-0.489	3.889	-0.497	-2.090	-0.002
25	A	25	ALA	0	0.039	0.018	6.659	-0.096	-0.096	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.031	-0.018	9.351	0.080	0.080	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.880	-0.906	6.747	-0.690	-0.690	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.078	-0.049	2.511	-4.706	-1.949	2.271	-1.460	-3.568	-0.014
29	A	29	ASP	-1	-0.955	-0.978	7.194	0.443	0.443	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.860	0.918	7.864	-0.340	-0.340	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.032	-0.002	5.722	0.187	0.187	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.031	-0.022	7.262	-0.008	-0.008	0.000	0.000	0.000	0.000
33	A	33	ALA	0	-0.004	0.002	8.259	-0.093	-0.093	0.000	0.000	0.000	0.000
34	A	34	VAL	0	0.012	-0.009	10.072	0.025	0.025	0.000	0.000	0.000	0.000
35	A	35	ASP	-1	-0.838	-0.939	12.004	0.098	0.098	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.012	-0.028	14.456	-0.007	-0.007	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.888	-0.952	15.996	0.119	0.119	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.024	0.000	18.029	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.953	-0.960	21.486	0.068	0.068	0.000	0.000	0.000	0.000
40	A	40	SER	0	-0.082	-0.086	18.323	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	41	CYS	0	-0.010	0.022	19.567	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	42	LEU	0	0.046	0.021	12.446	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.056	0.013	16.244	-0.007	-0.007	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.047	0.005	17.966	-0.006	-0.006	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.125	-0.055	16.674	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.027	-0.018	12.679	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.029	-0.015	16.591	-0.010	-0.010	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.037	0.005	18.757	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	49	SER	0	0.023	-0.006	21.412	0.003	0.003	0.000	0.000	0.000	0.000
50	A	50	ILE	0	0.006	-0.019	24.548	0.002	0.002	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.953	-0.977	26.209	0.028	0.028	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.824	-0.898	23.454	0.027	0.027	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.004	-0.003	21.797	0.003	0.003	0.000	0.000	0.000	0.000
54	A	54	TYR	0	-0.063	-0.052	22.760	0.003	0.003	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.013	0.023	25.195	0.001	0.001	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.064	-0.022	19.128	0.002	0.002	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.001	-0.016	22.563	0.001	0.001	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.013	0.004	21.177	0.004	0.004	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.079	0.010	17.829	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	60	ILE	0	-0.061	-0.008	22.000	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.941	-0.978	24.676	0.044	0.044	0.000	0.000	0.000	0.000
62	A	62	MET	0	-0.061	-0.007	22.670	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.922	0.951	26.830	-0.042	-0.042	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.816	-0.918	30.143	0.040	0.040	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.797	-0.885	24.395	0.069	0.069	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.005	-0.002	26.132	0.001	0.001	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.849	0.948	27.710	-0.039	-0.039	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.952	-0.970	28.051	0.053	0.053	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.793	0.902	23.073	-0.077	-0.077	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.075	-0.060	25.899	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.046	0.028	28.123	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	72	ASP	-1	-0.885	-0.983	31.688	0.034	0.034	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.008	0.010	34.926	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	GLY	0	-0.051	-0.028	37.365	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.007	0.006	35.054	0.000	0.000	0.000	0.000	0.000	0.000
76	A	76	LEU	0	-0.017	0.009	28.388	0.002	0.002	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.028	-0.012	26.750	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.023	-0.023	26.994	0.003	0.003	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.008	0.004	22.999	0.002	0.002	0.000	0.000	0.000	0.000
80	A	80	PRO	0	0.022	0.009	22.246	0.001	0.001	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.918	0.970	20.661	-0.060	-0.060	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.060	0.015	17.698	-0.004	-0.004	0.000	0.000	0.000	0.000
83	A	83	ASP	-1	-0.846	-0.920	15.086	0.144	0.144	0.000	0.000	0.000	0.000
84	A	84	GLY	0	-0.018	-0.014	15.950	0.029	0.029	0.000	0.000	0.000	0.000
85	A	85	ASP	-1	-0.873	-0.935	18.370	0.090	0.090	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.003	-0.004	13.298	-0.005	-0.005	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.846	-0.892	14.741	0.228	0.228	0.000	0.000	0.000	0.000
88	A	88	LYS	1	0.889	0.946	17.124	-0.101	-0.101	0.000	0.000	0.000	0.000
89	A	89	TYR	0	-0.118	-0.081	18.322	-0.010	-0.010	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.050	0.017	17.799	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.918	0.961	17.881	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	92	TYR	0	0.023	0.015	13.305	0.019	0.019	0.000	0.000	0.000	0.000
93	A	93	ILE	0	-0.056	-0.024	14.844	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.805	-0.885	14.749	-0.025	-0.025	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.952	-0.980	16.187	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	96	LYS	1	0.890	0.952	10.828	0.114	0.114	0.000	0.000	0.000	0.000
97	A	97	ILE	0	-0.037	-0.025	10.787	0.033	0.033	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.014	-0.005	11.468	0.014	0.014	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.026	0.005	12.380	0.001	0.001	0.000	0.000	0.000	0.000
100	A	100	ILE	0	0.013	0.005	13.669	0.006	0.006	0.000	0.000	0.000	0.000
101	A	101	ARG	1	0.906	0.961	15.279	-0.060	-0.060	0.000	0.000	0.000	0.000
102	A	102	MET	0	0.018	0.034	16.089	0.000	0.000	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.028	-0.006	18.782	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.948	-0.971	21.806	0.059	0.059	0.000	0.000	0.000	0.000
105	A	105	ILE	0	-0.006	0.002	21.215	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.953	0.981	25.007	-0.045	-0.045	0.000	0.000	0.000	0.000
107	A	107	LYS	1	1.025	1.010	28.656	-0.051	-0.051	0.000	0.000	0.000	0.000
108	A	108	GLY	0	0.016	-0.002	30.111	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.021	0.007	33.702	0.000	0.000	0.000	0.000	0.000	0.000
110	A	110	SER	0	-0.051	-0.038	33.575	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	111	GLN	0	-0.004	0.016	34.646	0.000	0.000	0.000	0.000	0.000	0.000
112	A	112	CYS	0	0.003	0.005	33.080	0.001	0.001	0.000	0.000	0.000	0.000
113	A	113	TYR	0	-0.003	0.028	29.276	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	114	CYS	0	-0.010	-0.033	28.463	0.002	0.002	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.903	0.940	27.259	-0.037	-0.037	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.822	-0.923	26.428	0.048	0.048	0.000	0.000	0.000	0.000
117	A	117	ASN	0	0.017	-0.008	23.987	0.005	0.005	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.041	-0.008	22.792	0.004	0.004	0.000	0.000	0.000	0.000
119	A	119	PHE	0	0.024	0.023	22.052	0.004	0.004	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.012	-0.003	19.905	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.024	0.012	18.352	0.006	0.006	0.000	0.000	0.000	0.000
122	A	122	SER	0	-0.021	-0.029	17.365	0.000	0.000	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.007	0.012	15.831	0.011	0.011	0.000	0.000	0.000	0.000
124	A	124	VAL	0	0.009	-0.003	13.189	0.019	0.019	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.005	-0.016	12.450	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.018	0.023	12.374	0.000	0.000	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.033	-0.014	10.390	0.061	0.061	0.000	0.000	0.000	0.000
128	A	128	PHE	0	-0.014	-0.025	7.228	0.142	0.142	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.090	-0.045	7.694	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.875	-0.933	10.027	0.153	0.153	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.872	0.966	8.904	-0.310	-0.310	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.930	0.957	6.245	-0.360	-0.360	0.000	0.000	0.000	0.000
133	A	133	GLU	-1	-0.814	-0.903	5.137	2.238	2.368	-0.001	-0.003	-0.126	0.000
134	A	134	ALA	0	0.054	0.036	2.691	-0.531	0.463	0.428	-0.441	-0.981	0.001
135	A	135	VAL	0	-0.054	-0.026	3.504	-1.019	-0.269	0.008	-0.208	-0.550	0.000
136	A	136	VAL	0	0.014	0.020	4.093	-0.927	-0.741	0.000	-0.068	-0.118	0.000
137	A	137	MET	0	-0.016	-0.001	6.214	0.064	0.064	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.767	-0.861	9.589	0.257	0.257	0.000	0.000	0.000	0.000
139	A	139	MET	0	-0.013	-0.003	11.448	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	140	GLY	0	0.138	0.060	15.144	0.016	0.016	0.000	0.000	0.000	0.000
141	A	141	ALA	0	-0.060	-0.057	17.404	0.012	0.012	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.004	0.003	19.443	0.003	0.003	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.016	-0.018	15.486	0.002	0.002	0.000	0.000	0.000	0.000
144	A	144	GLU	-1	-0.882	-0.950	17.326	0.094	0.094	0.000	0.000	0.000	0.000
145	A	145	HIS	0	-0.011	0.002	15.787	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.046	-0.003	11.824	-0.006	-0.006	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.052	0.015	15.549	-0.006	-0.006	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.981	0.974	15.536	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	149	GLY	0	-0.060	-0.025	15.685	-0.012	-0.012	0.000	0.000	0.000	0.000
150	A	150	THR	0	0.071	0.035	11.918	-0.009	-0.009	0.000	0.000	0.000	0.000
151	A	151	ALA	0	0.020	0.009	10.808	-0.033	-0.033	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.862	0.919	11.164	0.023	0.023	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.018	0.023	7.231	-0.013	-0.013	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.059	-0.011	6.066	-0.317	-0.317	0.000	0.000	0.000	0.000
155	A	155	ASP	-1	-0.828	-0.900	2.216	-4.857	-3.302	5.685	-3.939	-3.301	-0.035
156	A	156	MET	0	-0.071	-0.048	5.437	0.152	0.152	0.000	0.000	0.000	0.000
157	A	157	MET	0	-0.035	0.008	7.119	0.072	0.072	0.000	0.000	0.000	0.000
158	A	158	ILE	0	0.006	-0.012	7.082	-0.082	-0.082	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.018	0.008	10.757	-0.079	-0.079	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.032	-0.017	13.889	-0.016	-0.016	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.043	-0.028	16.117	-0.029	-0.029	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.888	-0.951	19.744	0.084	0.084	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.017	0.005	22.786	0.001	0.001	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.011	-0.009	24.790	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.056	0.016	26.447	0.007	0.007	0.000	0.000	0.000	0.000
166	A	166	ASN	0	0.013	0.008	27.588	0.002	0.002	0.000	0.000	0.000	0.000
167	A	167	SER	0	0.018	0.028	22.721	0.008	0.008	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.026	0.006	22.857	0.010	0.010	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.843	0.943	23.306	-0.069	-0.069	0.000	0.000	0.000	0.000
170	A	170	THR	0	0.021	0.008	21.205	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	171	GLY	0	0.025	0.006	19.313	0.008	0.008	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.039	0.004	19.382	0.007	0.007	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.034	-0.006	21.520	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	174	ILE	0	-0.004	0.009	16.005	-0.005	-0.005	0.000	0.000	0.000	0.000
175	A	175	GLU	-1	-0.887	-0.956	16.763	0.166	0.166	0.000	0.000	0.000	0.000
176	A	176	LYS	1	0.872	0.945	17.824	-0.077	-0.077	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.036	-0.016	19.323	-0.009	-0.009	0.000	0.000	0.000	0.000
178	A	178	ALA	0	0.034	0.014	14.537	-0.008	-0.008	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.010	0.009	16.241	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	180	ASP	-1	-0.887	-0.954	17.867	0.058	0.058	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.094	-0.025	15.598	-0.016	-0.016	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.011	-0.027	15.914	-0.018	-0.018	0.000	0.000	0.000	0.000
183	A	183	ILE	0	-0.026	-0.001	10.797	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	184	LYS	1	0.955	0.976	11.595	0.032	0.032	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.932	0.975	8.137	-0.156	-0.156	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.059	0.040	10.443	0.120	0.120	0.000	0.000	0.000	0.000
187	A	187	ARG	1	0.843	0.931	9.633	-0.326	-0.326	0.000	0.000	0.000	0.000
188	A	188	TYR	0	-0.006	0.002	12.204	0.023	0.023	0.000	0.000	0.000	0.000
189	A	189	VAL	0	0.032	0.020	11.889	0.010	0.010	0.000	0.000	0.000	0.000
190	A	190	ILE	0	-0.026	-0.005	14.872	-0.018	-0.018	0.000	0.000	0.000	0.000
191	A	191	ASN	0	0.088	0.026	18.121	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.882	0.937	19.569	-0.089	-0.089	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.014	0.013	21.445	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	194	ARG	1	0.953	0.978	24.052	-0.058	-0.058	0.000	0.000	0.000	0.000
195	A	195	ASN	0	0.020	0.010	27.450	-0.005	-0.005	0.000	0.000	0.000	0.000
196	A	196	ILE	0	0.129	0.056	27.596	0.004	0.004	0.000	0.000	0.000	0.000
197	A	197	LYS	1	0.877	0.941	28.609	-0.030	-0.030	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.829	-0.930	26.279	0.057	0.057	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.829	-0.918	23.924	0.048	0.048	0.000	0.000	0.000	0.000
200	A	200	LYS	1	0.859	0.918	25.066	-0.024	-0.024	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.044	-0.009	27.213	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	202	ILE	0	0.075	0.038	20.781	0.002	0.002	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.942	0.977	22.725	-0.034	-0.034	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.891	0.968	24.165	-0.044	-0.044	0.000	0.000	0.000	0.000
205	A	205	HIS	0	-0.085	-0.058	25.205	-0.007	-0.007	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.005	0.009	19.212	0.005	0.005	0.000	0.000	0.000	0.000
207	A	207	PRO	0	-0.017	0.010	18.975	-0.007	-0.007	0.000	0.000	0.000	0.000
208	A	208	GLU	-1	-0.902	-0.974	18.058	0.046	0.046	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.877	-0.940	15.889	0.092	0.092	0.000	0.000	0.000	0.000
210	A	210	LYS	1	0.924	0.968	14.287	-0.086	-0.086	0.000	0.000	0.000	0.000
211	A	211	ILE	0	-0.075	-0.033	14.322	0.054	0.054	0.000	0.000	0.000	0.000
212	A	212	LEU	0	0.018	0.019	7.931	-0.026	-0.026	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.015	-0.011	12.150	-0.040	-0.040	0.000	0.000	0.000	0.000
214	A	214	ILE	0	-0.041	-0.026	14.546	0.016	0.016	0.000	0.000	0.000	0.000
215	A	215	ILE	0	0.033	0.015	14.469	-0.011	-0.011	0.000	0.000	0.000	0.000
216	A	216	PRO	0	0.005	0.012	18.462	0.001	0.001	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.045	-0.041	21.865	0.003	0.003	0.000	0.000	0.000	0.000
218	A	218	ASN	0	-0.016	-0.014	22.706	-0.013	-0.013	0.000	0.000	0.000	0.000
219	A	219	GLU	-1	-0.852	-0.933	25.618	0.031	0.031	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.007	0.005	28.427	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	221	PHE	0	-0.020	-0.018	24.089	-0.003	-0.003	0.000	0.000	0.000	0.000
222	A	222	ILE	0	-0.076	-0.049	21.290	0.004	0.004	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.870	-0.935	24.437	0.039	0.039	0.000	0.000	0.000	0.000
224	A	224	LEU	0	-0.020	-0.014	27.565	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	225	SER	0	0.020	0.005	28.480	0.002	0.002	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.016	-0.007	27.020	-0.002	-0.002	0.000	0.000	0.000	0.000
227	A	227	LYS	1	0.889	0.973	18.898	-0.043	-0.043	0.000	0.000	0.000	0.000
228	A	228	GLY	0	-0.010	-0.012	20.408	0.002	0.002	0.000	0.000	0.000	0.000
229	A	229	GLU	-1	-0.934	-0.957	19.925	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	230	GLU	-1	-0.945	-0.970	21.625	-0.013	-0.013	0.000	0.000	0.000	0.000
231	A	231	ILE	0	-0.037	-0.042	17.129	0.009	0.009	0.000	0.000	0.000	0.000
232	A	232	TRP	0	-0.010	-0.003	16.604	-0.005	-0.005	0.000	0.000	0.000	0.000
233	A	233	GLN	0	0.040	0.030	18.602	-0.011	-0.011	0.000	0.000	0.000	0.000
234	A	234	SER	0	0.002	-0.017	19.161	0.004	0.004	0.000	0.000	0.000	0.000
235	A	235	THR	0	-0.014	0.000	20.353	0.001	0.001	0.000	0.000	0.000	0.000
236	A	236	ASN	0	-0.004	0.005	20.708	-0.005	-0.005	0.000	0.000	0.000	0.000
237	A	237	PRO	0	0.067	0.015	20.705	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	238	ALA	0	-0.024	-0.013	18.780	0.002	0.002	0.000	0.000	0.000	0.000
239	A	239	PHE	0	0.026	0.039	15.905	0.016	0.016	0.000	0.000	0.000	0.000
240	A	240	VAL	0	0.016	0.001	15.281	-0.005	-0.005	0.000	0.000	0.000	0.000
241	A	241	ASN	0	-0.012	-0.011	15.283	-0.015	-0.015	0.000	0.000	0.000	0.000
242	A	242	LEU	0	-0.011	0.014	10.891	0.031	0.031	0.000	0.000	0.000	0.000
243	A	243	HIS	0	0.037	0.021	10.792	0.005	0.005	0.000	0.000	0.000	0.000
244	A	244	ASP	-1	-0.901	-0.942	10.289	-0.046	-0.046	0.000	0.000	0.000	0.000
245	A	245	ILE	0	-0.062	-0.033	9.353	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.029	-0.044	3.643	-0.381	-0.108	0.002	-0.044	-0.232	0.000
247	A	247	GLN	0	-0.001	-0.013	6.096	-0.106	-0.106	0.000	0.000	0.000	0.000
248	A	248	LYS	1	0.898	0.957	7.675	-0.100	-0.100	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.016	0.007	3.030	-1.290	-0.239	0.171	-0.269	-0.953	0.002
250	A	250	ARG	1	0.880	0.935	2.246	0.918	0.813	2.995	-0.565	-2.324	0.003
251	A	251	LEU	0	-0.034	-0.010	4.046	-0.232	-0.164	-0.001	0.002	-0.069	0.000
252	A	252	GLU	-1	-0.935	-0.968	6.095	0.150	0.150	0.000	0.000	0.000	0.000
253	A	253	VAL	0	-0.069	-0.026	2.495	-1.405	-0.200	0.655	-0.340	-1.519	-0.001
254	A	254	GLY	0	-0.032	-0.005	3.709	-0.348	-0.130	0.002	-0.038	-0.182	0.000

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