FMO DATABASE

FMODB ID: GN241

Calculation Name: 4LUB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4LUB

Chain ID: A

ChEMBL ID:

UniProt ID: Q8DUV6

Base Structure: X-ray

Registration Date: 2023-06-19

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	188
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2115000.223553
FMO2-HF: Nuclear repulsion	2041760.150445
FMO2-HF: Total energy	-73240.073108
FMO2-MP2: Total energy	-73459.382502

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:5:THR)

Summations of interaction energy for fragment #1(A:5: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.
1.948	4.042	0	-0.634	-1.461	0.002

Interaction energy analysis for fragmet #1(A:5:THR)

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 : -0.020

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	7	LYS	1	0.905	0.954	3.861	1.616	2.973	-0.006	-0.504	-0.848	0.002
4	A	8	ILE	0	-0.010	-0.006	5.746	0.481	0.481	0.000	0.000	0.000	0.000
5	A	9	ALA	0	0.033	0.033	9.178	0.106	0.106	0.000	0.000	0.000	0.000
6	A	10	TYR	0	-0.023	-0.021	12.136	0.070	0.070	0.000	0.000	0.000	0.000
7	A	11	LEU	0	0.032	0.026	15.201	-0.005	-0.005	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.024	0.033	18.133	0.025	0.025	0.000	0.000	0.000	0.000
9	A	13	PRO	0	0.014	-0.004	18.941	0.001	0.001	0.000	0.000	0.000	0.000
10	A	14	SER	0	0.019	-0.017	15.140	0.002	0.002	0.000	0.000	0.000	0.000
11	A	15	GLY	0	-0.009	-0.007	17.222	0.003	0.003	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.047	-0.021	19.064	0.005	0.005	0.000	0.000	0.000	0.000
13	A	17	PHE	0	0.038	0.006	19.443	0.014	0.014	0.000	0.000	0.000	0.000
14	A	18	THR	0	0.065	0.027	17.476	0.014	0.014	0.000	0.000	0.000	0.000
15	A	19	HIS	0	0.037	0.054	12.147	-0.021	-0.021	0.000	0.000	0.000	0.000
16	A	20	ASN	0	-0.053	-0.044	15.025	0.045	0.045	0.000	0.000	0.000	0.000
17	A	21	VAL	0	-0.010	0.003	16.907	0.024	0.024	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.021	0.005	12.187	0.021	0.021	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.035	-0.020	11.420	0.067	0.067	0.000	0.000	0.000	0.000
20	A	24	HIS	0	-0.008	-0.009	12.820	0.076	0.076	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.013	0.012	13.953	0.016	0.016	0.000	0.000	0.000	0.000
22	A	26	PHE	0	0.026	-0.001	8.905	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	27	PRO	0	0.016	0.018	8.893	0.122	0.122	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.062	-0.036	5.693	-0.094	-0.094	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.019	0.000	4.106	2.116	2.414	0.001	-0.042	-0.257	0.000
26	A	30	ASP	-1	-0.876	-0.924	3.605	-1.269	-0.824	0.006	-0.086	-0.365	0.000
27	A	31	LEU	0	-0.003	-0.002	5.118	-0.404	-0.410	-0.001	-0.002	0.009	0.000
28	A	32	LEU	0	-0.006	-0.011	7.830	0.099	0.099	0.000	0.000	0.000	0.000
29	A	33	PRO	0	-0.012	0.001	11.059	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	34	PHE	0	-0.005	-0.014	12.312	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.920	-0.950	17.209	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	36	ASN	0	0.021	0.002	20.980	0.003	0.003	0.000	0.000	0.000	0.000
33	A	37	ILE	0	0.030	-0.001	21.087	-0.021	-0.021	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.039	-0.050	21.312	-0.022	-0.022	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.914	-0.981	19.374	-0.187	-0.187	0.000	0.000	0.000	0.000
36	A	40	VAL	0	-0.077	-0.018	16.352	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	41	ILE	0	-0.020	-0.006	16.626	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.931	0.964	17.859	0.124	0.124	0.000	0.000	0.000	0.000
39	A	43	ALA	0	0.003	0.040	13.419	-0.034	-0.034	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.060	-0.032	13.244	-0.098	-0.098	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.835	-0.900	14.862	-0.236	-0.236	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.093	-0.066	16.081	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.913	0.947	12.648	0.441	0.441	0.000	0.000	0.000	0.000
44	A	48	GLN	0	-0.032	-0.011	10.716	-0.132	-0.132	0.000	0.000	0.000	0.000
45	A	49	VAL	0	-0.068	-0.035	8.489	-0.297	-0.297	0.000	0.000	0.000	0.000
46	A	50	CYS	0	-0.045	-0.026	7.316	-0.114	-0.114	0.000	0.000	0.000	0.000
47	A	51	PHE	0	0.047	0.023	9.796	0.193	0.193	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.015	0.008	12.034	-0.084	-0.084	0.000	0.000	0.000	0.000
49	A	53	ILE	0	-0.035	-0.001	12.656	0.048	0.048	0.000	0.000	0.000	0.000
50	A	54	VAL	0	0.027	0.001	16.264	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	55	PRO	0	-0.029	-0.003	19.872	0.014	0.014	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.023	0.023	23.011	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.809	-0.896	25.887	-0.022	-0.022	0.000	0.000	0.000	0.000
54	A	58	ASN	0	0.018	0.003	27.796	0.010	0.010	0.000	0.000	0.000	0.000
55	A	59	SER	0	-0.015	-0.011	30.190	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	60	ILE	0	-0.061	-0.017	32.667	0.002	0.002	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.916	-0.968	32.233	-0.013	-0.013	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.010	0.026	33.730	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.016	-0.053	30.722	0.000	0.000	0.000	0.000	0.000	0.000
60	A	64	VAL	0	-0.036	-0.012	26.559	0.000	0.000	0.000	0.000	0.000	0.000
61	A	65	HIS	0	0.051	0.021	29.239	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.779	-0.857	25.683	-0.090	-0.090	0.000	0.000	0.000	0.000
63	A	67	THR	0	0.024	-0.014	23.530	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	68	PHE	0	0.045	0.018	26.203	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.793	-0.846	29.007	-0.061	-0.061	0.000	0.000	0.000	0.000
66	A	70	TYR	0	-0.010	-0.035	22.903	0.006	0.006	0.000	0.000	0.000	0.000
67	A	71	LEU	0	0.033	0.008	22.550	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	72	PHE	0	-0.006	0.024	26.419	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	73	HIS	0	-0.031	-0.018	30.017	-0.006	-0.006	0.000	0.000	0.000	0.000
70	A	74	GLN	0	-0.105	-0.043	26.630	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.060	0.048	23.105	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.858	0.922	23.610	0.146	0.146	0.000	0.000	0.000	0.000
73	A	77	ILE	0	0.017	0.017	19.169	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.770	-0.862	21.318	-0.096	-0.096	0.000	0.000	0.000	0.000
75	A	79	ALA	0	-0.023	-0.013	20.372	-0.024	-0.024	0.000	0.000	0.000	0.000
76	A	80	VAL	0	0.010	0.005	16.571	0.015	0.015	0.000	0.000	0.000	0.000
77	A	81	ALA	0	0.000	-0.005	17.660	0.023	0.023	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.759	-0.827	19.556	-0.042	-0.042	0.000	0.000	0.000	0.000
79	A	83	ILE	0	-0.021	-0.013	16.863	0.016	0.016	0.000	0.000	0.000	0.000
80	A	84	ILE	0	-0.028	-0.006	21.512	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.014	-0.012	20.589	0.010	0.010	0.000	0.000	0.000	0.000
82	A	173	GLU	-1	-0.893	-0.952	25.343	-0.035	-0.035	0.000	0.000	0.000	0.000
83	A	174	ASN	0	-0.037	-0.037	24.460	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	175	TYR	0	-0.025	-0.022	25.035	0.003	0.003	0.000	0.000	0.000	0.000
85	A	176	THR	0	0.002	0.016	26.315	0.006	0.006	0.000	0.000	0.000	0.000
86	A	177	ARG	1	0.739	0.844	25.074	0.032	0.032	0.000	0.000	0.000	0.000
87	A	178	PHE	0	0.026	-0.002	20.071	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	179	TRP	0	-0.016	-0.022	20.734	0.002	0.002	0.000	0.000	0.000	0.000
89	A	180	VAL	0	-0.020	-0.011	14.349	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	181	LEU	0	0.000	0.000	17.151	0.008	0.008	0.000	0.000	0.000	0.000
91	A	182	GLY	0	0.041	-0.008	15.495	-0.054	-0.054	0.000	0.000	0.000	0.000
92	A	183	ASP	-1	-0.890	-0.922	15.466	-0.311	-0.311	0.000	0.000	0.000	0.000
93	A	184	GLU	-1	-0.962	-0.983	15.092	-0.178	-0.178	0.000	0.000	0.000	0.000
94	A	185	THR	0	-0.028	-0.035	15.130	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	186	PRO	0	-0.029	0.010	11.427	0.024	0.024	0.000	0.000	0.000	0.000
96	A	187	THR	0	-0.016	-0.031	10.936	0.012	0.012	0.000	0.000	0.000	0.000
97	A	188	ILE	0	-0.013	0.010	11.699	0.108	0.108	0.000	0.000	0.000	0.000
98	A	189	HIS	0	-0.063	-0.030	10.045	-0.069	-0.069	0.000	0.000	0.000	0.000
99	A	190	LEU	0	-0.021	-0.012	14.917	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	191	LYS	1	0.866	0.932	18.589	-0.051	-0.051	0.000	0.000	0.000	0.000
101	A	192	GLU	-1	-0.814	-0.887	21.012	0.020	0.020	0.000	0.000	0.000	0.000
102	A	193	GLU	-1	-0.901	-0.925	22.754	0.037	0.037	0.000	0.000	0.000	0.000
103	A	194	ASP	-1	-0.805	-0.902	25.674	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	195	GLN	0	-0.044	-0.034	22.803	-0.008	-0.008	0.000	0.000	0.000	0.000
105	A	196	LYS	1	0.890	0.961	26.321	0.020	0.020	0.000	0.000	0.000	0.000
106	A	197	ILE	0	0.001	0.000	26.883	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	198	SER	0	-0.022	-0.012	27.926	0.004	0.004	0.000	0.000	0.000	0.000
108	A	199	LEU	0	0.015	-0.002	29.434	-0.009	-0.009	0.000	0.000	0.000	0.000
109	A	200	ALA	0	-0.001	0.021	31.975	0.005	0.005	0.000	0.000	0.000	0.000
110	A	201	LEU	0	-0.026	-0.015	33.582	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	202	THR	0	0.010	-0.009	37.200	0.000	0.000	0.000	0.000	0.000	0.000
112	A	203	LEU	0	-0.015	-0.002	39.710	0.000	0.000	0.000	0.000	0.000	0.000
113	A	204	PRO	0	0.028	-0.004	43.334	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	205	ASP	-1	-0.919	-0.958	46.423	-0.034	-0.034	0.000	0.000	0.000	0.000
115	A	206	ASN	0	-0.055	-0.034	42.612	0.000	0.000	0.000	0.000	0.000	0.000
116	A	207	LEU	0	0.016	0.014	44.538	0.001	0.001	0.000	0.000	0.000	0.000
117	A	208	PRO	0	0.027	-0.005	45.006	0.000	0.000	0.000	0.000	0.000	0.000
118	A	209	GLY	0	-0.019	0.001	46.051	0.001	0.001	0.000	0.000	0.000	0.000
119	A	210	ALA	0	-0.005	-0.010	46.268	0.001	0.001	0.000	0.000	0.000	0.000
120	A	211	LEU	0	0.029	0.023	41.071	0.000	0.000	0.000	0.000	0.000	0.000
121	A	212	TYR	0	0.041	0.007	44.377	0.000	0.000	0.000	0.000	0.000	0.000
122	A	213	LYS	1	0.946	1.001	46.385	0.030	0.030	0.000	0.000	0.000	0.000
123	A	214	ALA	0	0.052	0.040	40.938	0.000	0.000	0.000	0.000	0.000	0.000
124	A	215	LEU	0	0.023	0.006	41.135	0.000	0.000	0.000	0.000	0.000	0.000
125	A	216	SER	0	-0.032	-0.037	43.017	0.002	0.002	0.000	0.000	0.000	0.000
126	A	217	THR	0	-0.047	-0.025	41.467	0.001	0.001	0.000	0.000	0.000	0.000
127	A	218	PHE	0	0.019	0.012	36.590	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	219	ALA	0	0.025	0.019	41.082	0.001	0.001	0.000	0.000	0.000	0.000
129	A	220	TRP	0	-0.115	-0.070	43.675	0.002	0.002	0.000	0.000	0.000	0.000
130	A	221	ARG	1	0.730	0.837	40.814	0.031	0.031	0.000	0.000	0.000	0.000
131	A	222	GLY	0	-0.014	0.002	41.828	0.000	0.000	0.000	0.000	0.000	0.000
132	A	223	ILE	0	-0.053	-0.019	36.236	0.000	0.000	0.000	0.000	0.000	0.000
133	A	224	ASP	-1	-0.862	-0.931	37.908	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	225	LEU	0	-0.057	-0.043	36.288	-0.002	-0.002	0.000	0.000	0.000	0.000
135	A	226	THR	0	-0.052	-0.041	32.952	0.001	0.001	0.000	0.000	0.000	0.000
136	A	227	LYS	1	0.823	0.908	30.931	0.037	0.037	0.000	0.000	0.000	0.000
137	A	228	ILE	0	-0.005	-0.008	35.522	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	229	GLU	-1	-0.814	-0.855	33.840	-0.029	-0.029	0.000	0.000	0.000	0.000
139	A	230	SER	0	-0.093	-0.045	36.895	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	231	ARG	1	0.852	0.889	33.524	0.049	0.049	0.000	0.000	0.000	0.000
141	A	232	PRO	0	0.000	0.000	37.023	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	233	LEU	0	-0.033	-0.014	37.319	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	234	LYS	1	0.813	0.888	34.414	0.054	0.054	0.000	0.000	0.000	0.000
144	A	235	THR	0	-0.005	-0.012	39.060	0.000	0.000	0.000	0.000	0.000	0.000
145	A	236	ILE	0	-0.002	-0.009	42.187	0.002	0.002	0.000	0.000	0.000	0.000
146	A	237	LEU	0	-0.027	-0.015	44.275	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	238	GLY	0	0.020	0.003	45.123	0.002	0.002	0.000	0.000	0.000	0.000
148	A	239	GLU	-1	-0.822	-0.862	43.058	-0.042	-0.042	0.000	0.000	0.000	0.000
149	A	240	TYR	0	-0.045	-0.030	40.264	0.000	0.000	0.000	0.000	0.000	0.000
150	A	241	PHE	0	-0.013	0.005	32.422	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	242	PHE	0	0.015	-0.023	37.608	0.003	0.003	0.000	0.000	0.000	0.000
152	A	243	ILE	0	-0.018	0.007	31.616	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	244	ILE	0	-0.019	-0.011	34.013	0.005	0.005	0.000	0.000	0.000	0.000
154	A	245	ASP	-1	-0.755	-0.849	30.654	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	246	PHE	0	-0.031	-0.018	31.840	0.004	0.004	0.000	0.000	0.000	0.000
156	A	247	GLU	-1	-0.838	-0.914	31.263	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	248	ASN	0	-0.077	-0.070	27.663	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	249	HIS	0	-0.047	-0.027	30.671	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	250	ASN	0	-0.020	-0.017	32.459	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	251	GLU	-1	-0.782	-0.871	28.334	-0.057	-0.057	0.000	0.000	0.000	0.000
161	A	252	LYS	1	0.789	0.900	32.670	0.040	0.040	0.000	0.000	0.000	0.000
162	A	253	LEU	0	-0.022	-0.011	35.848	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	254	VAL	0	0.075	0.033	32.670	0.000	0.000	0.000	0.000	0.000	0.000
164	A	255	SER	0	-0.058	-0.045	34.728	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	256	PHE	0	-0.010	-0.023	36.105	0.000	0.000	0.000	0.000	0.000	0.000
166	A	257	ALA	0	0.040	0.030	38.018	0.001	0.001	0.000	0.000	0.000	0.000
167	A	258	LEU	0	0.004	0.010	33.197	0.000	0.000	0.000	0.000	0.000	0.000
168	A	259	GLU	-1	-0.805	-0.874	37.913	-0.046	-0.046	0.000	0.000	0.000	0.000
169	A	260	GLU	-1	-0.728	-0.828	40.544	-0.029	-0.029	0.000	0.000	0.000	0.000
170	A	261	LEU	0	0.000	0.011	38.012	0.001	0.001	0.000	0.000	0.000	0.000
171	A	262	THR	0	-0.025	-0.029	39.678	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	263	SER	0	-0.111	-0.062	41.922	0.001	0.001	0.000	0.000	0.000	0.000
173	A	264	ILE	0	-0.049	-0.023	44.994	0.002	0.002	0.000	0.000	0.000	0.000
174	A	265	GLY	0	-0.016	0.001	44.615	0.001	0.001	0.000	0.000	0.000	0.000
175	A	266	ILE	0	-0.084	-0.045	40.352	0.000	0.000	0.000	0.000	0.000	0.000
176	A	267	HIS	0	0.031	0.020	38.379	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	268	TYR	0	-0.006	-0.012	33.532	0.001	0.001	0.000	0.000	0.000	0.000
178	A	269	LYS	1	0.771	0.865	27.853	0.110	0.110	0.000	0.000	0.000	0.000
179	A	270	ILE	0	0.002	0.000	27.295	0.005	0.005	0.000	0.000	0.000	0.000
180	A	271	LEU	0	-0.029	-0.019	26.921	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	272	GLY	0	0.049	0.015	24.532	-0.012	-0.012	0.000	0.000	0.000	0.000
182	A	273	LYS	1	0.816	0.894	23.970	0.114	0.114	0.000	0.000	0.000	0.000
183	A	274	TYR	0	-0.061	-0.027	21.888	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	275	ALA	0	0.072	0.067	20.421	0.006	0.006	0.000	0.000	0.000	0.000
185	A	276	VAL	0	-0.024	-0.016	21.922	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	277	TYR	0	0.001	-0.038	18.772	0.011	0.011	0.000	0.000	0.000	0.000
187	A	278	ARG	1	0.830	0.898	21.953	-0.040	-0.040	0.000	0.000	0.000	0.000
188	A	279	LEU	0	-0.007	-0.002	19.646	0.011	0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)