FMO DATABASE

FMODB ID: VRG61

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2109820.441091
FMO2-HF: Nuclear repulsion	2036581.547318
FMO2-HF: Total energy	-73238.893773
FMO2-MP2: Total energy	-73458.125074

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.
1.086	3.494	-0.013	-0.786	-1.609	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 : -0.011 / q_NPA : -0.014

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	0.987	1.005	3.792	1.301	2.919	-0.017	-0.638	-0.963	0.002
4	A	8	ILE	0	0.000	0.000	6.007	0.383	0.383	0.000	0.000	0.000	0.000
5	A	9	ALA	0	0.019	0.026	9.212	0.075	0.075	0.000	0.000	0.000	0.000
6	A	10	TYR	0	-0.009	-0.007	12.149	0.073	0.073	0.000	0.000	0.000	0.000
7	A	11	LEU	0	0.022	0.016	15.032	-0.012	-0.012	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.003	0.027	18.109	0.026	0.026	0.000	0.000	0.000	0.000
9	A	13	PRO	0	0.006	-0.012	18.868	0.000	0.000	0.000	0.000	0.000	0.000
10	A	14	SER	0	0.011	-0.027	15.979	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	15	GLY	0	-0.013	0.001	17.396	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.032	-0.002	18.986	0.003	0.003	0.000	0.000	0.000	0.000
13	A	17	PHE	0	0.019	-0.013	19.470	0.015	0.015	0.000	0.000	0.000	0.000
14	A	18	THR	0	0.063	0.017	16.991	0.016	0.016	0.000	0.000	0.000	0.000
15	A	19	HIS	0	0.052	0.054	12.355	-0.011	-0.011	0.000	0.000	0.000	0.000
16	A	20	ASN	0	0.021	-0.006	14.941	0.047	0.047	0.000	0.000	0.000	0.000
17	A	21	VAL	0	-0.017	0.009	16.843	0.024	0.024	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.002	-0.002	12.173	0.026	0.026	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.048	-0.029	11.582	0.076	0.076	0.000	0.000	0.000	0.000
20	A	24	HIS	0	-0.026	-0.009	12.718	0.075	0.075	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.022	0.002	13.867	0.027	0.027	0.000	0.000	0.000	0.000
22	A	26	PHE	0	0.004	-0.024	8.708	0.017	0.017	0.000	0.000	0.000	0.000
23	A	27	PRO	0	0.044	0.035	8.825	0.093	0.093	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.069	-0.039	4.830	-0.056	-0.056	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.039	-0.012	3.976	1.134	1.550	0.003	-0.083	-0.335	0.000
26	A	30	ASP	-1	-0.927	-0.966	3.775	-0.966	-0.571	0.002	-0.064	-0.334	0.000
27	A	31	LEU	0	0.002	0.003	5.246	-0.423	-0.444	-0.001	-0.001	0.023	0.000
28	A	32	LEU	0	-0.014	-0.020	7.717	0.067	0.067	0.000	0.000	0.000	0.000
29	A	33	PRO	0	-0.012	0.006	11.166	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	34	PHE	0	0.014	-0.005	12.713	-0.024	-0.024	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.927	-0.962	17.503	-0.045	-0.045	0.000	0.000	0.000	0.000
32	A	36	ASN	0	0.044	0.015	21.131	0.005	0.005	0.000	0.000	0.000	0.000
33	A	37	ILE	0	0.050	0.016	21.105	-0.019	-0.019	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.044	-0.074	21.254	-0.020	-0.020	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.949	-0.987	19.468	-0.178	-0.178	0.000	0.000	0.000	0.000
36	A	40	VAL	0	-0.066	-0.018	16.129	-0.041	-0.041	0.000	0.000	0.000	0.000
37	A	41	ILE	0	-0.003	-0.005	16.609	-0.048	-0.048	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.977	0.993	18.144	0.119	0.119	0.000	0.000	0.000	0.000
39	A	43	ALA	0	0.018	0.043	13.827	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.025	-0.004	13.542	-0.071	-0.071	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.861	-0.908	15.009	-0.231	-0.231	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.104	-0.067	16.150	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.910	0.948	12.723	0.432	0.432	0.000	0.000	0.000	0.000
44	A	48	GLN	0	-0.041	-0.017	11.164	-0.139	-0.139	0.000	0.000	0.000	0.000
45	A	49	VAL	0	-0.052	-0.023	8.797	-0.315	-0.315	0.000	0.000	0.000	0.000
46	A	50	CYS	0	-0.070	-0.039	7.603	-0.027	-0.027	0.000	0.000	0.000	0.000
47	A	51	PHE	0	0.043	0.004	9.365	0.188	0.188	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.026	0.018	12.097	-0.075	-0.075	0.000	0.000	0.000	0.000
49	A	53	ILE	0	-0.051	-0.006	12.842	0.048	0.048	0.000	0.000	0.000	0.000
50	A	54	VAL	0	0.022	0.002	16.259	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	55	PRO	0	-0.046	-0.005	19.850	0.012	0.012	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.035	0.016	22.938	-0.011	-0.011	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.859	-0.914	25.676	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	58	ASN	0	-0.013	0.017	27.593	0.008	0.008	0.000	0.000	0.000	0.000
55	A	59	SER	0	-0.011	-0.005	29.846	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	60	ILE	0	-0.074	-0.039	32.322	0.000	0.000	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.891	-0.957	32.194	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.019	0.037	33.073	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	63	SER	0	0.007	-0.002	30.524	0.000	0.000	0.000	0.000	0.000	0.000
60	A	64	VAL	0	-0.008	-0.005	26.502	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	65	HIS	0	0.009	-0.012	29.061	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.786	-0.844	25.972	-0.075	-0.075	0.000	0.000	0.000	0.000
63	A	67	THR	0	0.016	-0.005	23.949	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	68	PHE	0	0.018	0.002	26.128	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.794	-0.886	28.766	-0.053	-0.053	0.000	0.000	0.000	0.000
66	A	70	TYR	0	-0.037	-0.045	23.015	0.004	0.004	0.000	0.000	0.000	0.000
67	A	71	LEU	0	0.037	0.010	22.571	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	72	PHE	0	-0.031	-0.013	26.484	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	73	HIS	0	-0.062	-0.040	30.119	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	74	GLN	0	-0.069	-0.024	26.809	-0.007	-0.007	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.043	0.048	23.216	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.874	0.931	23.868	0.133	0.133	0.000	0.000	0.000	0.000
73	A	77	ILE	0	0.011	0.011	19.481	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.877	-0.937	21.232	-0.079	-0.079	0.000	0.000	0.000	0.000
75	A	79	ALA	0	-0.008	-0.011	20.127	-0.016	-0.016	0.000	0.000	0.000	0.000
76	A	80	VAL	0	-0.006	0.006	15.940	0.010	0.010	0.000	0.000	0.000	0.000
77	A	81	ALA	0	-0.016	-0.025	17.242	0.026	0.026	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.796	-0.870	19.248	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	83	ILE	0	0.001	0.009	16.540	0.016	0.016	0.000	0.000	0.000	0.000
80	A	84	ILE	0	-0.020	-0.009	21.151	-0.013	-0.013	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.041	-0.030	20.451	0.010	0.010	0.000	0.000	0.000	0.000
82	A	173	GLU	-1	-0.891	-0.952	25.392	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	174	ASN	0	-0.038	-0.051	24.743	0.000	0.000	0.000	0.000	0.000	0.000
84	A	175	TYR	0	-0.016	-0.034	25.288	0.004	0.004	0.000	0.000	0.000	0.000
85	A	176	THR	0	0.012	0.019	25.940	0.006	0.006	0.000	0.000	0.000	0.000
86	A	177	ARG	1	0.766	0.868	24.742	0.011	0.011	0.000	0.000	0.000	0.000
87	A	178	PHE	0	0.022	0.001	19.715	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	179	TRP	0	-0.013	-0.008	20.539	0.003	0.003	0.000	0.000	0.000	0.000
89	A	180	VAL	0	0.004	-0.006	14.294	-0.009	-0.009	0.000	0.000	0.000	0.000
90	A	181	LEU	0	-0.021	-0.016	16.727	0.003	0.003	0.000	0.000	0.000	0.000
91	A	182	GLY	0	0.034	-0.012	15.046	-0.042	-0.042	0.000	0.000	0.000	0.000
92	A	183	ASP	-1	-0.970	-0.972	15.065	-0.230	-0.230	0.000	0.000	0.000	0.000
93	A	184	GLU	-1	-0.909	-0.955	14.733	-0.129	-0.129	0.000	0.000	0.000	0.000
94	A	185	THR	0	-0.025	-0.028	14.629	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	186	PRO	0	-0.022	0.014	11.034	0.028	0.028	0.000	0.000	0.000	0.000
96	A	187	THR	0	-0.043	-0.034	10.456	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	188	ILE	0	0.005	0.006	11.354	0.102	0.102	0.000	0.000	0.000	0.000
98	A	189	HIS	0	-0.058	-0.016	10.022	-0.096	-0.096	0.000	0.000	0.000	0.000
99	A	190	LEU	0	-0.016	-0.018	14.846	-0.020	-0.020	0.000	0.000	0.000	0.000
100	A	191	LYS	1	0.902	0.962	18.413	-0.077	-0.077	0.000	0.000	0.000	0.000
101	A	192	GLU	-1	-0.905	-0.960	20.765	0.066	0.066	0.000	0.000	0.000	0.000
102	A	193	GLU	-1	-0.914	-0.965	22.393	0.058	0.058	0.000	0.000	0.000	0.000
103	A	194	ASP	-1	-0.832	-0.923	25.125	0.013	0.013	0.000	0.000	0.000	0.000
104	A	195	GLN	0	-0.004	0.017	23.041	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	196	LYS	1	0.932	0.975	26.149	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	197	ILE	0	0.003	0.003	26.664	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	198	SER	0	-0.046	-0.006	27.689	0.001	0.001	0.000	0.000	0.000	0.000
108	A	199	LEU	0	0.003	-0.016	29.210	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	200	ALA	0	-0.005	0.008	31.857	0.004	0.004	0.000	0.000	0.000	0.000
110	A	201	LEU	0	-0.018	-0.020	33.319	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	202	THR	0	0.004	-0.003	36.951	0.000	0.000	0.000	0.000	0.000	0.000
112	A	203	LEU	0	-0.007	-0.008	39.520	0.001	0.001	0.000	0.000	0.000	0.000
113	A	204	PRO	0	0.034	0.009	43.180	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	205	ASP	-1	-0.926	-0.963	46.216	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	206	ASN	0	-0.041	-0.015	42.340	0.000	0.000	0.000	0.000	0.000	0.000
116	A	207	LEU	0	0.048	0.023	44.806	0.001	0.001	0.000	0.000	0.000	0.000
117	A	208	PRO	0	0.011	-0.010	44.836	0.000	0.000	0.000	0.000	0.000	0.000
118	A	209	GLY	0	-0.023	0.001	45.835	0.001	0.001	0.000	0.000	0.000	0.000
119	A	210	ALA	0	0.007	0.000	46.524	0.001	0.001	0.000	0.000	0.000	0.000
120	A	211	LEU	0	0.042	0.021	41.033	0.000	0.000	0.000	0.000	0.000	0.000
121	A	212	TYR	0	0.030	0.003	44.224	0.000	0.000	0.000	0.000	0.000	0.000
122	A	213	LYS	1	0.943	0.992	46.307	0.023	0.023	0.000	0.000	0.000	0.000
123	A	214	ALA	0	0.056	0.037	40.765	0.000	0.000	0.000	0.000	0.000	0.000
124	A	215	LEU	0	0.020	-0.003	40.710	0.000	0.000	0.000	0.000	0.000	0.000
125	A	216	SER	0	-0.028	-0.029	42.771	0.002	0.002	0.000	0.000	0.000	0.000
126	A	217	THR	0	-0.050	-0.017	41.187	0.001	0.001	0.000	0.000	0.000	0.000
127	A	218	PHE	0	0.001	-0.007	36.155	0.000	0.000	0.000	0.000	0.000	0.000
128	A	219	ALA	0	0.016	0.015	41.017	0.002	0.002	0.000	0.000	0.000	0.000
129	A	220	TRP	0	-0.104	-0.061	43.646	0.002	0.002	0.000	0.000	0.000	0.000
130	A	221	ARG	1	0.790	0.887	40.908	0.021	0.021	0.000	0.000	0.000	0.000
131	A	222	GLY	0	-0.011	-0.004	41.792	0.001	0.001	0.000	0.000	0.000	0.000
132	A	223	ILE	0	-0.059	-0.016	36.132	0.001	0.001	0.000	0.000	0.000	0.000
133	A	224	ASP	-1	-0.859	-0.918	37.068	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	225	LEU	0	-0.043	-0.041	36.001	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	226	THR	0	-0.052	-0.029	32.709	0.003	0.003	0.000	0.000	0.000	0.000
136	A	227	LYS	1	0.896	0.943	30.270	0.022	0.022	0.000	0.000	0.000	0.000
137	A	228	ILE	0	-0.021	-0.010	35.197	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	229	GLU	-1	-0.871	-0.923	34.132	-0.016	-0.016	0.000	0.000	0.000	0.000
139	A	230	SER	0	-0.087	-0.029	36.531	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	231	ARG	1	0.845	0.901	33.353	0.038	0.038	0.000	0.000	0.000	0.000
141	A	232	PRO	0	-0.001	-0.008	36.873	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	233	LEU	0	0.000	0.002	37.337	-0.004	-0.004	0.000	0.000	0.000	0.000
143	A	234	LYS	1	0.841	0.928	34.367	0.045	0.045	0.000	0.000	0.000	0.000
144	A	235	THR	0	-0.002	-0.034	39.291	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	236	ILE	0	-0.020	-0.012	42.333	0.001	0.001	0.000	0.000	0.000	0.000
146	A	237	LEU	0	-0.013	-0.022	44.604	0.000	0.000	0.000	0.000	0.000	0.000
147	A	238	GLY	0	0.002	0.002	45.387	0.001	0.001	0.000	0.000	0.000	0.000
148	A	239	GLU	-1	-0.830	-0.855	43.341	-0.036	-0.036	0.000	0.000	0.000	0.000
149	A	240	TYR	0	-0.045	-0.036	40.049	0.000	0.000	0.000	0.000	0.000	0.000
150	A	241	PHE	0	-0.007	0.013	32.697	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	242	PHE	0	0.027	-0.019	37.353	0.003	0.003	0.000	0.000	0.000	0.000
152	A	243	ILE	0	-0.040	-0.002	31.022	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	244	ILE	0	-0.013	-0.004	33.923	0.004	0.004	0.000	0.000	0.000	0.000
154	A	245	ASP	-1	-0.794	-0.886	30.216	-0.023	-0.023	0.000	0.000	0.000	0.000
155	A	246	PHE	0	-0.022	-0.031	31.723	0.002	0.002	0.000	0.000	0.000	0.000
156	A	247	GLU	-1	-0.860	-0.927	31.233	0.005	0.005	0.000	0.000	0.000	0.000
157	A	248	ASN	0	-0.070	-0.045	27.561	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	249	HIS	0	-0.008	0.006	30.225	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	250	ASN	0	-0.008	-0.013	32.434	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	251	GLU	-1	-0.816	-0.921	27.671	-0.030	-0.030	0.000	0.000	0.000	0.000
161	A	252	LYS	1	0.909	0.965	32.580	0.026	0.026	0.000	0.000	0.000	0.000
162	A	253	LEU	0	-0.024	-0.015	35.634	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	254	VAL	0	0.049	0.028	32.494	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	255	SER	0	-0.008	-0.006	34.522	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	256	PHE	0	-0.031	-0.021	35.903	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	257	ALA	0	0.048	0.036	37.725	0.000	0.000	0.000	0.000	0.000	0.000
167	A	258	LEU	0	-0.013	-0.003	33.150	-0.001	-0.001	0.000	0.000	0.000	0.000
168	A	259	GLU	-1	-0.928	-0.959	37.808	-0.036	-0.036	0.000	0.000	0.000	0.000
169	A	260	GLU	-1	-0.785	-0.872	40.466	-0.021	-0.021	0.000	0.000	0.000	0.000
170	A	261	LEU	0	-0.029	-0.013	37.701	0.000	0.000	0.000	0.000	0.000	0.000
171	A	262	THR	0	0.014	-0.001	39.540	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	263	SER	0	-0.117	-0.052	41.890	0.001	0.001	0.000	0.000	0.000	0.000
173	A	264	ILE	0	-0.062	-0.025	44.705	0.002	0.002	0.000	0.000	0.000	0.000
174	A	265	GLY	0	-0.029	-0.011	44.535	0.001	0.001	0.000	0.000	0.000	0.000
175	A	266	ILE	0	-0.085	-0.039	39.904	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	267	HIS	0	0.022	0.017	38.030	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	268	TYR	0	0.001	-0.012	32.862	0.003	0.003	0.000	0.000	0.000	0.000
178	A	269	LYS	1	0.830	0.914	28.031	0.093	0.093	0.000	0.000	0.000	0.000
179	A	270	ILE	0	0.010	-0.006	26.846	0.006	0.006	0.000	0.000	0.000	0.000
180	A	271	LEU	0	-0.020	-0.008	26.693	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	272	GLY	0	0.058	0.022	24.163	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	273	LYS	1	0.913	0.970	23.706	0.079	0.079	0.000	0.000	0.000	0.000
183	A	274	TYR	0	-0.005	0.017	21.678	-0.006	-0.006	0.000	0.000	0.000	0.000
184	A	275	ALA	0	0.075	0.050	20.652	0.001	0.001	0.000	0.000	0.000	0.000
185	A	276	VAL	0	-0.035	-0.029	21.662	0.000	0.000	0.000	0.000	0.000	0.000
186	A	277	TYR	0	0.028	0.004	18.300	0.008	0.008	0.000	0.000	0.000	0.000
187	A	278	ARG	1	0.841	0.914	21.621	-0.064	-0.064	0.000	0.000	0.000	0.000
188	A	279	LEU	0	-0.015	-0.003	19.424	0.012	0.012	0.000	0.000	0.000	0.000

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