FMO DATABASE

FMODB ID: R88K8

Calculation Name: 5EWT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5EWT

Chain ID: A

ChEMBL ID:

UniProt ID: F0NG49

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	246
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3540963.736734
FMO2-HF: Nuclear repulsion	3441058.788848
FMO2-HF: Total energy	-99904.947886
FMO2-MP2: Total energy	-100196.774044

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.
-14.398	-3.672	9.773	-7.442	-13.056	-0.059

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 : -0.041 / q_NPA : -0.013

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	ILE	0	-0.013	-0.006	3.518	-1.382	0.741	0.047	-0.717	-1.453	0.004
4	A	4	VAL	0	0.017	0.006	5.397	-0.574	-0.543	-0.001	-0.002	-0.027	0.000
5	A	5	SER	0	0.030	0.026	8.944	0.165	0.165	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.017	-0.020	12.171	-0.099	-0.099	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.048	0.044	15.494	0.012	0.012	0.000	0.000	0.000	0.000
8	A	8	VAL	0	0.033	0.008	17.546	-0.032	-0.032	0.000	0.000	0.000	0.000
9	A	9	ASN	0	-0.054	-0.016	20.267	-0.027	-0.027	0.000	0.000	0.000	0.000
10	A	10	GLY	0	-0.024	-0.024	23.693	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.040	0.008	20.389	-0.014	-0.014	0.000	0.000	0.000	0.000
12	A	12	ARG	1	0.911	0.942	23.783	-0.082	-0.082	0.000	0.000	0.000	0.000
13	A	13	ALA	0	0.023	-0.009	26.751	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.004	-0.002	27.443	0.002	0.002	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.014	-0.002	25.036	-0.005	-0.005	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.875	0.958	22.507	-0.099	-0.099	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.898	0.945	21.761	0.005	0.005	0.000	0.000	0.000	0.000
18	A	18	ASN	0	-0.017	-0.011	21.219	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.009	0.001	16.615	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	20	ILE	0	0.028	0.003	16.853	0.012	0.012	0.000	0.000	0.000	0.000
21	A	21	ASP	-1	-0.785	-0.885	17.306	0.006	0.006	0.000	0.000	0.000	0.000
22	A	22	PHE	0	-0.067	-0.026	12.550	-0.013	-0.013	0.000	0.000	0.000	0.000
23	A	23	ILE	0	-0.059	-0.031	11.853	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.885	-0.947	12.658	0.049	0.049	0.000	0.000	0.000	0.000
25	A	25	ASN	0	-0.073	-0.025	13.446	-0.020	-0.020	0.000	0.000	0.000	0.000
26	A	26	ASN	0	-0.118	-0.070	8.765	-0.153	-0.153	0.000	0.000	0.000	0.000
27	A	27	MET	0	0.005	-0.006	5.947	0.035	0.035	0.000	0.000	0.000	0.000
28	A	28	PHE	0	0.008	0.012	5.831	0.228	0.228	0.000	0.000	0.000	0.000
29	A	29	GLU	-1	-0.799	-0.889	2.176	-2.983	1.481	2.332	-2.794	-4.002	-0.032
30	A	30	VAL	0	-0.011	-0.011	4.062	0.345	0.525	-0.001	-0.018	-0.162	0.000
31	A	31	ILE	0	0.016	0.014	5.894	-0.068	-0.068	0.000	0.000	0.000	0.000
32	A	32	MET	0	-0.075	-0.014	8.613	-0.025	-0.025	0.000	0.000	0.000	0.000
33	A	33	PHE	0	0.033	0.010	11.868	-0.069	-0.069	0.000	0.000	0.000	0.000
34	A	34	GLN	0	0.004	-0.030	14.690	-0.032	-0.032	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.932	-0.970	18.570	0.159	0.159	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.030	-0.011	18.797	-0.021	-0.021	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.933	0.951	21.630	-0.151	-0.151	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.002	0.000	24.256	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.817	-0.900	24.828	0.089	0.089	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.039	-0.009	18.878	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.013	0.014	21.699	0.011	0.011	0.000	0.000	0.000	0.000
42	A	42	PRO	0	0.036	-0.005	18.880	0.002	0.002	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.006	0.008	19.047	0.007	0.007	0.000	0.000	0.000	0.000
44	A	44	ASP	-1	-0.803	-0.911	19.387	0.121	0.121	0.000	0.000	0.000	0.000
45	A	45	PHE	0	0.033	-0.004	14.578	0.001	0.001	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.010	0.001	15.548	0.007	0.007	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.025	-0.006	17.575	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	MET	0	-0.049	0.000	14.556	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	49	GLY	0	-0.003	-0.002	14.123	-0.002	-0.002	0.000	0.000	0.000	0.000
50	A	50	TYR	0	-0.113	-0.080	8.245	0.006	0.006	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.864	-0.932	12.125	0.405	0.405	0.000	0.000	0.000	0.000
52	A	52	VAL	0	-0.012	-0.017	12.887	0.066	0.066	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.011	0.003	12.688	-0.037	-0.037	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.022	0.007	16.176	0.010	0.010	0.000	0.000	0.000	0.000
55	A	55	PHE	0	-0.047	-0.022	19.054	-0.014	-0.014	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.038	0.008	21.139	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.013	0.022	24.068	0.003	0.003	0.000	0.000	0.000	0.000
58	A	58	LYS	1	0.933	0.964	26.605	-0.201	-0.201	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.889	0.970	29.945	-0.136	-0.136	0.000	0.000	0.000	0.000
60	A	60	LYS	1	1.008	0.990	31.019	-0.099	-0.099	0.000	0.000	0.000	0.000
61	A	61	GLY	0	-0.029	-0.019	32.323	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	62	TYR	0	0.006	0.003	27.752	0.000	0.000	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.024	-0.006	24.453	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	64	GLY	0	0.022	0.028	22.648	0.004	0.004	0.000	0.000	0.000	0.000
65	A	65	VAL	0	-0.016	0.004	17.150	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	66	MET	0	-0.045	-0.026	15.548	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	67	THR	0	0.000	-0.001	10.387	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	68	LEU	0	-0.009	0.013	10.960	-0.056	-0.056	0.000	0.000	0.000	0.000
69	A	69	THR	0	-0.013	-0.024	7.873	0.255	0.255	0.000	0.000	0.000	0.000
70	A	70	LYS	1	0.953	0.981	6.765	-0.345	-0.345	0.000	0.000	0.000	0.000
71	A	71	ILE	0	-0.034	0.000	2.934	-0.447	-0.060	0.064	-0.111	-0.340	0.000
72	A	72	LYS	1	0.945	0.987	7.568	-0.270	-0.270	0.000	0.000	0.000	0.000
73	A	73	PRO	0	-0.047	-0.018	10.629	0.040	0.040	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.030	-0.024	11.711	-0.110	-0.110	0.000	0.000	0.000	0.000
75	A	75	ASN	0	-0.040	-0.032	13.971	-0.108	-0.108	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.008	0.000	14.365	0.103	0.103	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.004	0.003	16.450	-0.060	-0.060	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.858	0.925	18.065	-0.278	-0.278	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.011	0.003	20.362	-0.031	-0.031	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.039	-0.028	21.087	0.028	0.028	0.000	0.000	0.000	0.000
81	A	81	GLN	0	-0.044	-0.022	23.382	0.007	0.007	0.000	0.000	0.000	0.000
82	A	82	ILE	0	0.050	0.031	26.807	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	83	LYS	1	0.893	0.942	28.318	-0.139	-0.139	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.872	-0.934	30.191	0.143	0.143	0.000	0.000	0.000	0.000
85	A	85	PHE	0	0.034	0.016	25.867	0.001	0.001	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.771	-0.881	24.949	0.265	0.265	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.897	-0.944	26.229	0.164	0.164	0.000	0.000	0.000	0.000
88	A	88	GLU	-1	-0.812	-0.897	27.022	0.149	0.149	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.019	-0.002	23.550	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.871	0.910	21.744	-0.193	-0.193	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.068	0.031	18.450	0.012	0.012	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.020	-0.003	14.204	-0.041	-0.041	0.000	0.000	0.000	0.000
93	A	93	THR	0	0.007	0.013	13.910	0.086	0.086	0.000	0.000	0.000	0.000
94	A	94	LEU	0	-0.008	0.003	9.110	-0.115	-0.115	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.785	-0.865	11.467	0.685	0.685	0.000	0.000	0.000	0.000
96	A	96	LEU	0	0.018	0.009	5.678	-0.058	-0.058	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.944	0.970	8.716	-0.481	-0.481	0.000	0.000	0.000	0.000
98	A	98	ASP	-1	-0.844	-0.937	7.636	0.561	0.561	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.022	0.008	4.314	-0.345	-0.189	-0.001	-0.042	-0.112	0.000
100	A	100	TYR	0	0.014	0.010	9.809	0.103	0.103	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.013	-0.010	6.919	0.150	0.150	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.015	-0.015	10.197	-0.169	-0.169	0.000	0.000	0.000	0.000
103	A	103	ASN	0	0.015	-0.001	12.903	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	ALA	0	0.013	-0.004	14.206	-0.069	-0.069	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.017	0.000	17.619	-0.011	-0.011	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.007	0.021	19.000	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	107	PRO	0	-0.039	-0.011	22.942	-0.014	-0.014	0.000	0.000	0.000	0.000
108	A	108	ARG	1	0.861	0.908	26.514	-0.094	-0.094	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.019	0.012	28.392	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.017	0.016	31.570	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.793	-0.895	33.814	0.071	0.071	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.034	-0.004	36.001	-0.009	-0.009	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.033	-0.010	34.732	0.000	0.000	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.837	-0.924	36.219	0.085	0.085	0.000	0.000	0.000	0.000
115	A	115	ARG	1	0.777	0.868	29.758	-0.133	-0.133	0.000	0.000	0.000	0.000
116	A	116	LEU	0	0.035	0.017	32.207	0.012	0.012	0.000	0.000	0.000	0.000
117	A	117	ASP	-1	-0.841	-0.918	32.609	0.102	0.102	0.000	0.000	0.000	0.000
118	A	118	PHE	0	-0.076	-0.042	28.841	0.009	0.009	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.777	0.892	25.273	-0.146	-0.146	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.013	-0.014	28.212	0.015	0.015	0.000	0.000	0.000	0.000
121	A	121	LYS	1	0.890	0.949	29.604	-0.136	-0.136	0.000	0.000	0.000	0.000
122	A	122	PHE	0	0.014	0.001	21.627	0.011	0.011	0.000	0.000	0.000	0.000
123	A	123	ASN	0	0.025	0.000	24.750	0.032	0.032	0.000	0.000	0.000	0.000
124	A	124	ASN	0	0.048	0.028	25.031	0.016	0.016	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.931	-0.970	26.233	0.197	0.197	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.056	-0.027	18.745	0.025	0.025	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.784	-0.879	21.369	0.221	0.221	0.000	0.000	0.000	0.000
128	A	128	ASN	0	0.003	-0.005	22.737	0.011	0.011	0.000	0.000	0.000	0.000
129	A	129	PHE	0	-0.062	-0.025	17.638	0.005	0.005	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.015	-0.004	17.365	0.033	0.033	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.020	0.007	19.215	0.020	0.020	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.884	0.946	21.702	-0.280	-0.280	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.034	-0.018	16.084	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	134	ARG	1	0.793	0.886	16.946	-0.261	-0.261	0.000	0.000	0.000	0.000
135	A	135	ARG	1	0.901	0.960	18.321	-0.249	-0.249	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.051	-0.002	18.193	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.787	0.870	12.457	-0.641	-0.641	0.000	0.000	0.000	0.000
138	A	138	PRO	0	0.048	0.031	11.674	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	VAL	0	-0.015	-0.024	12.664	0.135	0.135	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.004	0.002	6.812	-0.056	-0.056	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.010	0.001	10.968	0.053	0.053	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.015	-0.006	10.416	0.109	0.109	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.061	0.021	13.181	0.007	0.007	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.825	-0.898	15.758	0.151	0.151	0.000	0.000	0.000	0.000
145	A	145	PHE	0	0.034	-0.016	16.570	0.001	0.001	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.050	-0.031	21.291	-0.033	-0.033	0.000	0.000	0.000	0.000
147	A	147	ILE	0	0.000	0.003	23.659	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.019	0.033	23.600	0.006	0.006	0.000	0.000	0.000	0.000
149	A	149	HIS	0	0.012	0.042	22.660	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	150	GLN	0	0.031	-0.009	24.619	-0.013	-0.013	0.000	0.000	0.000	0.000
151	A	151	ASN	0	0.068	0.019	27.020	0.004	0.004	0.000	0.000	0.000	0.000
152	A	152	ILE	0	-0.073	-0.031	23.921	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.758	-0.864	22.713	0.030	0.030	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.044	-0.001	25.191	0.010	0.010	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.015	0.008	28.147	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.013	-0.001	30.834	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.034	-0.011	32.825	0.002	0.002	0.000	0.000	0.000	0.000
158	A	158	ASP	-1	-0.762	-0.862	33.657	0.037	0.037	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.069	-0.050	35.643	0.006	0.006	0.000	0.000	0.000	0.000
160	A	160	THR	0	-0.052	-0.051	37.587	0.003	0.003	0.000	0.000	0.000	0.000
161	A	161	ILE	0	0.015	0.026	32.778	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.035	-0.016	31.009	0.004	0.004	0.000	0.000	0.000	0.000
163	A	163	GLY	0	0.016	0.007	28.340	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.051	-0.031	28.424	0.000	0.000	0.000	0.000	0.000	0.000
165	A	165	THR	0	0.037	-0.002	31.087	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.048	0.004	31.568	0.005	0.005	0.000	0.000	0.000	0.000
167	A	167	GLN	0	0.036	0.030	32.016	0.002	0.002	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.748	-0.840	28.086	0.122	0.122	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.836	0.907	27.364	-0.045	-0.045	0.000	0.000	0.000	0.000
170	A	170	SER	0	-0.020	-0.027	27.486	0.000	0.000	0.000	0.000	0.000	0.000
171	A	171	TRP	0	-0.039	-0.013	21.435	0.002	0.002	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.003	0.004	19.228	0.013	0.013	0.000	0.000	0.000	0.000
173	A	173	SER	0	-0.030	-0.050	23.320	0.003	0.003	0.000	0.000	0.000	0.000
174	A	174	HIS	0	-0.047	-0.022	25.076	-0.012	-0.012	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.032	0.028	17.775	0.009	0.009	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.031	-0.022	18.874	0.012	0.012	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.072	-0.045	21.375	-0.006	-0.006	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.035	-0.010	22.063	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	GLY	0	0.016	0.030	20.234	0.010	0.010	0.000	0.000	0.000	0.000
180	A	180	PHE	0	-0.060	-0.039	15.755	0.060	0.060	0.000	0.000	0.000	0.000
181	A	181	ILE	0	0.014	0.008	14.205	-0.056	-0.056	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.753	-0.869	14.423	0.171	0.171	0.000	0.000	0.000	0.000
183	A	183	THR	0	0.005	-0.024	10.143	-0.089	-0.089	0.000	0.000	0.000	0.000
184	A	184	PHE	0	0.022	0.011	13.157	-0.092	-0.092	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.799	0.893	15.043	-0.011	-0.011	0.000	0.000	0.000	0.000
186	A	186	TYR	0	-0.012	-0.015	13.867	0.009	0.009	0.000	0.000	0.000	0.000
187	A	187	LEU	0	0.007	0.004	10.666	-0.025	-0.025	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.008	0.008	13.596	0.006	0.006	0.000	0.000	0.000	0.000
189	A	189	PRO	0	0.011	0.010	17.897	0.038	0.038	0.000	0.000	0.000	0.000
190	A	190	ASN	0	-0.022	-0.028	21.168	0.036	0.036	0.000	0.000	0.000	0.000
191	A	191	VAL	0	0.000	0.020	19.117	0.005	0.005	0.000	0.000	0.000	0.000
192	A	192	ARG	1	0.916	0.968	21.586	0.035	0.035	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.857	0.925	15.946	0.160	0.160	0.000	0.000	0.000	0.000
194	A	194	TYR	0	-0.018	0.011	21.507	0.013	0.013	0.000	0.000	0.000	0.000
195	A	195	SER	0	0.021	-0.028	19.166	-0.018	-0.018	0.000	0.000	0.000	0.000
196	A	196	TRP	0	-0.011	0.008	20.985	0.011	0.011	0.000	0.000	0.000	0.000
197	A	197	TRP	0	0.030	-0.003	21.079	-0.010	-0.010	0.000	0.000	0.000	0.000
198	A	198	SER	0	0.019	0.016	27.406	0.008	0.008	0.000	0.000	0.000	0.000
199	A	199	TYR	0	0.017	-0.024	26.102	-0.009	-0.009	0.000	0.000	0.000	0.000
200	A	200	MET	0	-0.047	-0.007	30.605	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.008	0.002	33.963	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	202	LYS	1	1.005	0.982	33.344	0.004	0.004	0.000	0.000	0.000	0.000
203	A	203	ALA	0	0.015	0.027	31.118	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.932	0.954	21.448	-0.019	-0.019	0.000	0.000	0.000	0.000
205	A	205	GLU	-1	-0.960	-0.965	27.521	-0.024	-0.024	0.000	0.000	0.000	0.000
206	A	206	LYS	1	0.896	0.943	29.447	0.002	0.002	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.015	0.014	24.912	0.003	0.003	0.000	0.000	0.000	0.000
208	A	208	LEU	0	-0.058	-0.034	27.753	0.000	0.000	0.000	0.000	0.000	0.000
209	A	209	GLY	0	0.030	-0.003	26.688	0.007	0.007	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.030	-0.004	26.063	-0.003	-0.003	0.000	0.000	0.000	0.000
211	A	211	ARG	1	0.751	0.856	17.630	-0.065	-0.065	0.000	0.000	0.000	0.000
212	A	212	LEU	0	-0.022	-0.003	21.725	0.005	0.005	0.000	0.000	0.000	0.000
213	A	213	ASP	-1	-0.795	-0.850	16.683	0.217	0.217	0.000	0.000	0.000	0.000
214	A	214	TYR	0	-0.055	-0.031	15.734	-0.051	-0.051	0.000	0.000	0.000	0.000
215	A	216	ILE	0	0.006	0.012	12.523	-0.100	-0.100	0.000	0.000	0.000	0.000
216	A	217	VAL	0	-0.014	0.002	8.906	0.169	0.169	0.000	0.000	0.000	0.000
217	A	218	SER	0	0.045	0.027	12.198	-0.088	-0.088	0.000	0.000	0.000	0.000
218	A	219	GLU	-1	-0.839	-0.920	13.332	0.161	0.161	0.000	0.000	0.000	0.000
219	A	220	GLU	-1	-0.801	-0.904	14.035	0.293	0.293	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.057	-0.034	8.521	-0.007	-0.007	0.000	0.000	0.000	0.000
221	A	222	LYS	1	0.977	1.001	10.073	-0.008	-0.008	0.000	0.000	0.000	0.000
222	A	223	ASP	-1	-0.896	-0.953	11.711	-0.255	-0.255	0.000	0.000	0.000	0.000
223	A	224	ARG	1	0.777	0.895	4.290	-0.522	-0.403	-0.001	-0.006	-0.112	0.000
224	A	225	ILE	0	-0.023	-0.001	6.922	-0.409	-0.409	0.000	0.000	0.000	0.000
225	A	226	LYS	1	0.929	0.980	4.409	2.312	2.459	-0.001	-0.008	-0.138	0.000
226	A	227	MET	0	-0.037	-0.021	5.793	0.285	0.285	0.000	0.000	0.000	0.000
227	A	228	ALA	0	0.033	0.012	8.064	0.049	0.049	0.000	0.000	0.000	0.000
228	A	229	ASP	-1	-0.826	-0.904	10.423	-0.292	-0.292	0.000	0.000	0.000	0.000
229	A	230	ILE	0	-0.035	-0.029	12.581	0.087	0.087	0.000	0.000	0.000	0.000
230	A	231	LEU	0	0.009	0.001	10.976	-0.036	-0.036	0.000	0.000	0.000	0.000
231	A	232	ILE	0	0.015	-0.017	15.293	0.032	0.032	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.877	-0.916	18.203	-0.096	-0.096	0.000	0.000	0.000	0.000
233	A	234	ILE	0	-0.065	-0.019	15.576	0.006	0.006	0.000	0.000	0.000	0.000
234	A	235	GLN	0	-0.022	-0.015	18.961	0.028	0.028	0.000	0.000	0.000	0.000
235	A	236	GLY	0	0.061	0.016	21.589	0.010	0.010	0.000	0.000	0.000	0.000
236	A	237	SER	0	-0.066	-0.042	21.561	0.007	0.007	0.000	0.000	0.000	0.000
237	A	238	ASP	-1	-0.770	-0.874	23.567	0.090	0.090	0.000	0.000	0.000	0.000
238	A	239	HIS	1	0.806	0.873	19.871	-0.156	-0.156	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.023	0.000	18.337	-0.006	-0.006	0.000	0.000	0.000	0.000
240	A	241	PRO	0	-0.028	-0.003	13.791	0.031	0.031	0.000	0.000	0.000	0.000
241	A	242	ILE	0	-0.016	-0.005	12.315	-0.068	-0.068	0.000	0.000	0.000	0.000
242	A	243	ILE	0	-0.019	-0.018	6.421	0.101	0.101	0.000	0.000	0.000	0.000
243	A	244	LEU	0	0.004	0.001	6.146	-0.063	-0.063	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.907	-0.969	2.171	-5.583	-5.715	4.968	-1.667	-3.169	-0.020
245	A	246	LEU	0	-0.030	-0.026	2.421	-0.541	1.428	0.808	-1.055	-1.722	0.003
246	A	247	THR	0	0.014	0.003	2.481	-4.253	-2.971	1.559	-1.022	-1.819	-0.014

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