FMO DATABASE

FMODB ID: 14L3Z

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	OptHSide
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	-2112265.939002
FMO2-HF: Nuclear repulsion	2039026.184897
FMO2-HF: Total energy	-73239.754104
FMO2-MP2: Total energy	-73459.080806

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.
0.755	3.183	-0.013	-0.797	-1.619	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 : -0.015 / q_NPA : -0.023

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	0.920	0.962	3.792	0.817	2.456	-0.017	-0.648	-0.974	0.002
4	A	8	ILE	0	-0.011	-0.010	5.944	0.326	0.326	0.000	0.000	0.000	0.000
5	A	9	ALA	0	0.033	0.032	9.190	0.101	0.101	0.000	0.000	0.000	0.000
6	A	10	TYR	0	-0.035	-0.023	12.209	0.055	0.055	0.000	0.000	0.000	0.000
7	A	11	LEU	0	0.023	0.019	15.013	-0.007	-0.007	0.000	0.000	0.000	0.000
8	A	12	GLY	0	0.001	0.025	18.101	0.025	0.025	0.000	0.000	0.000	0.000
9	A	13	PRO	0	0.000	-0.012	18.862	-0.004	-0.004	0.000	0.000	0.000	0.000
10	A	14	SER	0	0.020	-0.026	15.527	0.004	0.004	0.000	0.000	0.000	0.000
11	A	15	GLY	0	-0.013	-0.003	17.384	-0.005	-0.005	0.000	0.000	0.000	0.000
12	A	16	SER	0	-0.041	-0.003	18.975	-0.001	-0.001	0.000	0.000	0.000	0.000
13	A	17	PHE	0	0.039	-0.011	19.448	0.016	0.016	0.000	0.000	0.000	0.000
14	A	18	THR	0	0.075	0.026	17.155	0.012	0.012	0.000	0.000	0.000	0.000
15	A	19	HIS	0	0.051	0.056	12.273	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	20	ASN	0	0.016	-0.008	14.911	0.046	0.046	0.000	0.000	0.000	0.000
17	A	21	VAL	0	-0.017	0.009	16.806	0.022	0.022	0.000	0.000	0.000	0.000
18	A	22	ALA	0	0.004	-0.002	12.195	0.022	0.022	0.000	0.000	0.000	0.000
19	A	23	LEU	0	-0.046	-0.028	11.444	0.072	0.072	0.000	0.000	0.000	0.000
20	A	24	HIS	0	-0.028	-0.008	12.676	0.070	0.070	0.000	0.000	0.000	0.000
21	A	25	ALA	0	-0.024	0.003	13.824	0.024	0.024	0.000	0.000	0.000	0.000
22	A	26	PHE	0	0.014	-0.020	8.702	0.006	0.006	0.000	0.000	0.000	0.000
23	A	27	PRO	0	0.045	0.032	8.779	0.106	0.106	0.000	0.000	0.000	0.000
24	A	28	ALA	0	-0.071	-0.037	4.991	-0.057	-0.057	0.000	0.000	0.000	0.000
25	A	29	ALA	0	-0.033	-0.007	3.938	1.253	1.681	0.003	-0.087	-0.345	0.000
26	A	30	ASP	-1	-0.871	-0.924	3.866	-0.731	-0.348	0.002	-0.061	-0.324	0.000
27	A	31	LEU	0	0.004	0.004	5.243	-0.449	-0.471	-0.001	-0.001	0.024	0.000
28	A	32	LEU	0	-0.012	-0.016	7.951	0.072	0.072	0.000	0.000	0.000	0.000
29	A	33	PRO	0	0.000	0.011	11.232	-0.028	-0.028	0.000	0.000	0.000	0.000
30	A	34	PHE	0	0.006	-0.012	12.640	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.910	-0.946	17.535	-0.023	-0.023	0.000	0.000	0.000	0.000
32	A	36	ASN	0	0.021	-0.005	21.145	0.002	0.002	0.000	0.000	0.000	0.000
33	A	37	ILE	0	0.044	0.010	21.093	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	38	THR	0	-0.029	-0.045	21.206	-0.021	-0.021	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.930	-0.983	19.541	-0.151	-0.151	0.000	0.000	0.000	0.000
36	A	40	VAL	0	-0.072	-0.017	16.228	-0.036	-0.036	0.000	0.000	0.000	0.000
37	A	41	ILE	0	-0.007	-0.005	16.540	-0.047	-0.047	0.000	0.000	0.000	0.000
38	A	42	LYS	1	0.950	0.976	18.035	0.102	0.102	0.000	0.000	0.000	0.000
39	A	43	ALA	0	0.006	0.041	13.755	-0.036	-0.036	0.000	0.000	0.000	0.000
40	A	44	TYR	0	-0.016	-0.007	13.288	-0.085	-0.085	0.000	0.000	0.000	0.000
41	A	45	GLU	-1	-0.839	-0.896	14.880	-0.220	-0.220	0.000	0.000	0.000	0.000
42	A	46	SER	0	-0.100	-0.074	16.247	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	47	LYS	1	0.899	0.943	13.047	0.420	0.420	0.000	0.000	0.000	0.000
44	A	48	GLN	0	-0.033	-0.007	11.054	-0.110	-0.110	0.000	0.000	0.000	0.000
45	A	49	VAL	0	-0.052	-0.024	8.674	-0.273	-0.273	0.000	0.000	0.000	0.000
46	A	50	CYS	0	-0.062	-0.037	7.692	-0.163	-0.163	0.000	0.000	0.000	0.000
47	A	51	PHE	0	0.044	0.015	9.568	0.174	0.174	0.000	0.000	0.000	0.000
48	A	52	ALA	0	0.005	0.012	12.074	-0.057	-0.057	0.000	0.000	0.000	0.000
49	A	53	ILE	0	-0.037	-0.006	12.782	0.041	0.041	0.000	0.000	0.000	0.000
50	A	54	VAL	0	0.022	0.003	16.227	0.001	0.001	0.000	0.000	0.000	0.000
51	A	55	PRO	0	-0.045	-0.011	19.821	0.009	0.009	0.000	0.000	0.000	0.000
52	A	56	VAL	0	0.026	0.015	22.906	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	57	GLU	-1	-0.791	-0.883	25.640	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	58	ASN	0	0.027	0.008	27.555	0.010	0.010	0.000	0.000	0.000	0.000
55	A	59	SER	0	-0.009	-0.004	29.811	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	60	ILE	0	-0.057	-0.030	32.284	0.000	0.000	0.000	0.000	0.000	0.000
57	A	61	GLU	-1	-0.913	-0.958	32.146	0.001	0.001	0.000	0.000	0.000	0.000
58	A	62	GLY	0	0.016	0.030	33.036	-0.003	-0.003	0.000	0.000	0.000	0.000
59	A	63	SER	0	-0.017	-0.039	30.499	0.001	0.001	0.000	0.000	0.000	0.000
60	A	64	VAL	0	-0.024	-0.007	26.539	0.000	0.000	0.000	0.000	0.000	0.000
61	A	65	HIS	0	0.025	-0.003	29.033	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.797	-0.869	25.713	-0.062	-0.062	0.000	0.000	0.000	0.000
63	A	67	THR	0	0.034	-0.003	23.512	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	68	PHE	0	0.035	0.014	26.103	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	69	ASP	-1	-0.797	-0.859	28.738	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	70	TYR	0	-0.008	-0.022	22.864	0.004	0.004	0.000	0.000	0.000	0.000
67	A	71	LEU	0	0.043	0.019	22.519	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	72	PHE	0	-0.004	0.013	26.366	-0.005	-0.005	0.000	0.000	0.000	0.000
69	A	73	HIS	0	-0.046	-0.028	29.991	-0.005	-0.005	0.000	0.000	0.000	0.000
70	A	74	GLN	0	-0.093	-0.035	26.858	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	75	ALA	0	0.045	0.047	23.113	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.872	0.927	23.945	0.128	0.128	0.000	0.000	0.000	0.000
73	A	77	ILE	0	0.010	0.009	19.397	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	78	GLU	-1	-0.768	-0.863	21.282	-0.080	-0.080	0.000	0.000	0.000	0.000
75	A	79	ALA	0	-0.022	-0.015	20.127	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	80	VAL	0	-0.009	0.004	15.927	0.010	0.010	0.000	0.000	0.000	0.000
77	A	81	ALA	0	-0.004	-0.019	17.254	0.023	0.023	0.000	0.000	0.000	0.000
78	A	82	GLU	-1	-0.745	-0.816	19.248	-0.015	-0.015	0.000	0.000	0.000	0.000
79	A	83	ILE	0	0.000	0.004	16.390	0.015	0.015	0.000	0.000	0.000	0.000
80	A	84	ILE	0	-0.025	-0.011	21.101	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.035	-0.024	20.078	0.010	0.010	0.000	0.000	0.000	0.000
82	A	173	GLU	-1	-0.912	-0.958	25.397	-0.010	-0.010	0.000	0.000	0.000	0.000
83	A	174	ASN	0	-0.028	-0.031	24.666	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	175	TYR	0	-0.045	-0.040	25.259	0.006	0.006	0.000	0.000	0.000	0.000
85	A	176	THR	0	-0.004	0.009	25.902	0.006	0.006	0.000	0.000	0.000	0.000
86	A	177	ARG	1	0.719	0.841	24.710	0.013	0.013	0.000	0.000	0.000	0.000
87	A	178	PHE	0	0.028	0.002	19.677	-0.005	-0.005	0.000	0.000	0.000	0.000
88	A	179	TRP	0	-0.011	-0.015	20.497	0.001	0.001	0.000	0.000	0.000	0.000
89	A	180	VAL	0	0.000	-0.008	14.228	-0.006	-0.006	0.000	0.000	0.000	0.000
90	A	181	LEU	0	-0.022	-0.014	16.690	0.001	0.001	0.000	0.000	0.000	0.000
91	A	182	GLY	0	0.048	-0.002	15.022	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	183	ASP	-1	-0.985	-0.974	14.961	-0.255	-0.255	0.000	0.000	0.000	0.000
93	A	184	GLU	-1	-0.916	-0.962	14.513	-0.167	-0.167	0.000	0.000	0.000	0.000
94	A	185	THR	0	-0.018	-0.026	14.525	-0.014	-0.014	0.000	0.000	0.000	0.000
95	A	186	PRO	0	-0.032	0.011	10.849	0.023	0.023	0.000	0.000	0.000	0.000
96	A	187	THR	0	-0.018	-0.024	10.447	0.008	0.008	0.000	0.000	0.000	0.000
97	A	188	ILE	0	-0.002	0.004	11.354	0.100	0.100	0.000	0.000	0.000	0.000
98	A	189	HIS	0	-0.060	-0.019	9.999	-0.091	-0.091	0.000	0.000	0.000	0.000
99	A	190	LEU	0	-0.020	-0.019	14.924	-0.016	-0.016	0.000	0.000	0.000	0.000
100	A	191	LYS	1	0.856	0.925	18.431	-0.064	-0.064	0.000	0.000	0.000	0.000
101	A	192	GLU	-1	-0.840	-0.908	20.631	0.041	0.041	0.000	0.000	0.000	0.000
102	A	193	GLU	-1	-0.880	-0.923	22.393	0.049	0.049	0.000	0.000	0.000	0.000
103	A	194	ASP	-1	-0.812	-0.908	25.124	0.003	0.003	0.000	0.000	0.000	0.000
104	A	195	GLN	0	-0.007	0.010	22.701	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	196	LYS	1	0.904	0.965	26.149	0.001	0.001	0.000	0.000	0.000	0.000
106	A	197	ILE	0	0.001	0.000	26.664	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	198	SER	0	-0.031	-0.016	27.717	0.003	0.003	0.000	0.000	0.000	0.000
108	A	199	LEU	0	-0.004	-0.014	29.210	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	200	ALA	0	-0.012	0.002	31.780	0.004	0.004	0.000	0.000	0.000	0.000
110	A	201	LEU	0	-0.010	-0.012	33.319	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	202	THR	0	0.020	0.005	36.951	0.000	0.000	0.000	0.000	0.000	0.000
112	A	203	LEU	0	-0.026	-0.018	39.520	0.000	0.000	0.000	0.000	0.000	0.000
113	A	204	PRO	0	0.024	0.002	43.180	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	205	ASP	-1	-0.925	-0.961	46.224	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	206	ASN	0	-0.070	-0.034	42.657	0.000	0.000	0.000	0.000	0.000	0.000
116	A	207	LEU	0	0.049	0.031	44.790	0.001	0.001	0.000	0.000	0.000	0.000
117	A	208	PRO	0	0.020	-0.012	44.716	0.000	0.000	0.000	0.000	0.000	0.000
118	A	209	GLY	0	-0.027	-0.003	45.827	0.001	0.001	0.000	0.000	0.000	0.000
119	A	210	ALA	0	-0.003	-0.005	46.563	0.001	0.001	0.000	0.000	0.000	0.000
120	A	211	LEU	0	0.034	0.021	41.000	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	212	TYR	0	0.041	0.006	44.224	0.000	0.000	0.000	0.000	0.000	0.000
122	A	213	LYS	1	0.949	1.002	46.261	0.024	0.024	0.000	0.000	0.000	0.000
123	A	214	ALA	0	0.053	0.038	40.769	0.000	0.000	0.000	0.000	0.000	0.000
124	A	215	LEU	0	0.021	-0.002	40.816	0.000	0.000	0.000	0.000	0.000	0.000
125	A	216	SER	0	-0.032	-0.037	42.771	0.002	0.002	0.000	0.000	0.000	0.000
126	A	217	THR	0	-0.046	-0.017	41.199	0.000	0.000	0.000	0.000	0.000	0.000
127	A	218	PHE	0	0.011	0.004	36.441	0.000	0.000	0.000	0.000	0.000	0.000
128	A	219	ALA	0	0.023	0.018	41.017	0.001	0.001	0.000	0.000	0.000	0.000
129	A	220	TRP	0	-0.113	-0.066	43.646	0.002	0.002	0.000	0.000	0.000	0.000
130	A	221	ARG	1	0.760	0.861	40.475	0.025	0.025	0.000	0.000	0.000	0.000
131	A	222	GLY	0	-0.007	-0.003	41.749	0.000	0.000	0.000	0.000	0.000	0.000
132	A	223	ILE	0	-0.061	-0.021	36.078	0.001	0.001	0.000	0.000	0.000	0.000
133	A	224	ASP	-1	-0.860	-0.921	37.377	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	225	LEU	0	-0.051	-0.039	36.001	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	226	THR	0	-0.034	-0.023	32.811	0.003	0.003	0.000	0.000	0.000	0.000
136	A	227	LYS	1	0.815	0.904	30.465	0.019	0.019	0.000	0.000	0.000	0.000
137	A	228	ILE	0	-0.024	-0.015	35.151	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	229	GLU	-1	-0.828	-0.874	33.728	-0.015	-0.015	0.000	0.000	0.000	0.000
139	A	230	SER	0	-0.075	-0.026	36.492	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	231	ARG	1	0.843	0.894	33.339	0.035	0.035	0.000	0.000	0.000	0.000
141	A	232	PRO	0	0.005	-0.008	36.844	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	233	LEU	0	-0.021	-0.006	37.241	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	234	LYS	1	0.820	0.901	34.160	0.041	0.041	0.000	0.000	0.000	0.000
144	A	235	THR	0	0.009	-0.007	39.194	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	236	ILE	0	-0.013	-0.007	42.225	0.002	0.002	0.000	0.000	0.000	0.000
146	A	237	LEU	0	-0.013	-0.020	44.506	0.000	0.000	0.000	0.000	0.000	0.000
147	A	238	GLY	0	0.001	0.000	45.343	0.001	0.001	0.000	0.000	0.000	0.000
148	A	239	GLU	-1	-0.810	-0.865	43.096	-0.034	-0.034	0.000	0.000	0.000	0.000
149	A	240	TYR	0	-0.057	-0.037	40.086	0.000	0.000	0.000	0.000	0.000	0.000
150	A	241	PHE	0	-0.006	0.010	32.545	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	242	PHE	0	0.027	-0.021	37.336	0.003	0.003	0.000	0.000	0.000	0.000
152	A	243	ILE	0	-0.027	0.005	31.088	-0.004	-0.004	0.000	0.000	0.000	0.000
153	A	244	ILE	0	-0.008	-0.002	33.936	0.005	0.005	0.000	0.000	0.000	0.000
154	A	245	ASP	-1	-0.768	-0.857	30.389	-0.026	-0.026	0.000	0.000	0.000	0.000
155	A	246	PHE	0	-0.028	-0.032	31.730	0.003	0.003	0.000	0.000	0.000	0.000
156	A	247	GLU	-1	-0.848	-0.919	31.233	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	248	ASN	0	-0.100	-0.075	27.530	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	249	HIS	0	-0.020	-0.010	30.158	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	250	ASN	0	-0.014	-0.012	32.396	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	251	GLU	-1	-0.780	-0.887	28.011	-0.043	-0.043	0.000	0.000	0.000	0.000
161	A	252	LYS	1	0.820	0.921	32.485	0.035	0.035	0.000	0.000	0.000	0.000
162	A	253	LEU	0	-0.031	-0.021	35.538	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	254	VAL	0	0.066	0.030	32.327	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	255	SER	0	-0.028	-0.004	34.486	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	256	PHE	0	-0.024	-0.015	35.803	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	257	ALA	0	0.033	0.030	37.680	0.000	0.000	0.000	0.000	0.000	0.000
167	A	258	LEU	0	0.000	0.010	32.970	0.000	0.000	0.000	0.000	0.000	0.000
168	A	259	GLU	-1	-0.842	-0.926	37.704	-0.040	-0.040	0.000	0.000	0.000	0.000
169	A	260	GLU	-1	-0.747	-0.849	40.362	-0.024	-0.024	0.000	0.000	0.000	0.000
170	A	261	LEU	0	-0.014	0.001	37.678	0.001	0.001	0.000	0.000	0.000	0.000
171	A	262	THR	0	-0.004	-0.019	39.542	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	263	SER	0	-0.107	-0.049	41.784	0.001	0.001	0.000	0.000	0.000	0.000
173	A	264	ILE	0	-0.059	-0.027	44.702	0.002	0.002	0.000	0.000	0.000	0.000
174	A	265	GLY	0	-0.023	-0.007	44.543	0.001	0.001	0.000	0.000	0.000	0.000
175	A	266	ILE	0	-0.085	-0.041	39.909	0.000	0.000	0.000	0.000	0.000	0.000
176	A	267	HIS	0	0.008	0.009	38.191	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	268	TYR	0	0.009	-0.008	33.017	0.001	0.001	0.000	0.000	0.000	0.000
178	A	269	LYS	1	0.774	0.873	28.140	0.091	0.091	0.000	0.000	0.000	0.000
179	A	270	ILE	0	0.009	-0.004	26.898	0.006	0.006	0.000	0.000	0.000	0.000
180	A	271	LEU	0	-0.021	-0.010	26.708	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	272	GLY	0	0.050	0.016	24.144	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	273	LYS	1	0.828	0.915	23.696	0.096	0.096	0.000	0.000	0.000	0.000
183	A	274	TYR	0	-0.051	-0.023	21.653	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	275	ALA	0	0.075	0.055	20.589	0.003	0.003	0.000	0.000	0.000	0.000
185	A	276	VAL	0	-0.041	-0.032	21.662	0.001	0.001	0.000	0.000	0.000	0.000
186	A	277	TYR	0	-0.007	-0.037	18.561	0.011	0.011	0.000	0.000	0.000	0.000
187	A	278	ARG	1	0.821	0.898	21.621	-0.055	-0.055	0.000	0.000	0.000	0.000
188	A	279	LEU	0	-0.002	-0.002	19.198	0.010	0.010	0.000	0.000	0.000	0.000

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