FMO DATABASE

FMODB ID: LNGL9

Calculation Name: 3F5T-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3F5T

Chain ID: A

ChEMBL ID:

UniProt ID: A5A5U1

Base Structure: X-ray

Registration Date: 2023-09-22

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1816437.126545
FMO2-HF: Nuclear repulsion	1739934.997445
FMO2-HF: Total energy	-76502.1291
FMO2-MP2: Total energy	-76722.793811

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.
-8.04	-3.593	1.645	-2.491	-3.601	0.01

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 : 0.005

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	SER	0	0.050	0.017	3.358	-0.982	1.665	0.186	-1.259	-1.574	0.006
4	A	8	SER	0	0.016	-0.007	2.245	-3.728	-2.650	1.438	-1.020	-1.495	0.004
5	A	9	PHE	0	-0.012	0.012	4.099	-1.200	-0.885	0.000	-0.094	-0.221	0.000
6	A	10	GLN	0	0.027	-0.002	6.014	-0.248	-0.248	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.018	0.021	7.333	-0.388	-0.388	0.000	0.000	0.000	0.000
8	A	12	ASP	-1	-0.852	-0.927	8.066	0.715	0.715	0.000	0.000	0.000	0.000
9	A	13	CYS	0	-0.101	-0.052	9.745	-0.224	-0.224	0.000	0.000	0.000	0.000
10	A	14	PHE	0	-0.064	0.007	11.822	-0.139	-0.139	0.000	0.000	0.000	0.000
11	A	15	LEU	0	0.036	0.002	12.008	-0.124	-0.124	0.000	0.000	0.000	0.000
12	A	16	TRP	0	-0.054	-0.037	14.180	-0.088	-0.088	0.000	0.000	0.000	0.000
13	A	17	HIS	0	-0.044	-0.029	16.014	-0.050	-0.050	0.000	0.000	0.000	0.000
14	A	18	VAL	0	-0.015	0.007	17.247	-0.044	-0.044	0.000	0.000	0.000	0.000
15	A	19	ARG	1	0.815	0.913	15.107	-0.403	-0.403	0.000	0.000	0.000	0.000
16	A	20	LYS	1	0.899	0.953	20.251	-0.288	-0.288	0.000	0.000	0.000	0.000
17	A	21	ARG	1	1.014	0.994	22.323	-0.262	-0.262	0.000	0.000	0.000	0.000
18	A	22	PHE	0	0.058	0.029	24.817	-0.013	-0.013	0.000	0.000	0.000	0.000
19	A	23	ALA	0	-0.007	-0.012	25.404	-0.014	-0.014	0.000	0.000	0.000	0.000
20	A	24	ASP	-1	-1.002	-0.983	25.950	0.194	0.194	0.000	0.000	0.000	0.000
21	A	25	GLN	0	-0.131	-0.053	27.620	0.001	0.001	0.000	0.000	0.000	0.000
22	A	26	GLU	-1	-0.850	-0.935	29.912	0.146	0.146	0.000	0.000	0.000	0.000
23	A	27	LEU	0	-0.053	-0.005	31.696	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	28	GLY	0	0.037	0.013	28.014	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	29	ASP	-1	-0.780	-0.910	26.763	0.099	0.099	0.000	0.000	0.000	0.000
26	A	30	ALA	0	-0.004	0.011	27.348	0.010	0.010	0.000	0.000	0.000	0.000
27	A	31	PRO	0	0.079	0.025	25.047	0.009	0.009	0.000	0.000	0.000	0.000
28	A	32	PHE	0	-0.056	-0.044	22.048	0.017	0.017	0.000	0.000	0.000	0.000
29	A	33	LEU	0	0.023	0.002	22.298	0.027	0.027	0.000	0.000	0.000	0.000
30	A	34	ASP	-1	-0.914	-0.946	23.138	0.120	0.120	0.000	0.000	0.000	0.000
31	A	35	ARG	1	0.890	0.958	18.852	-0.138	-0.138	0.000	0.000	0.000	0.000
32	A	36	LEU	0	0.028	0.037	18.184	0.035	0.035	0.000	0.000	0.000	0.000
33	A	37	ARG	1	0.987	0.996	18.993	-0.116	-0.116	0.000	0.000	0.000	0.000
34	A	38	ALA	0	-0.014	-0.001	17.883	0.018	0.018	0.000	0.000	0.000	0.000
35	A	39	ASP	-1	-0.791	-0.909	14.671	0.352	0.352	0.000	0.000	0.000	0.000
36	A	40	GLN	0	-0.045	-0.014	14.432	0.078	0.078	0.000	0.000	0.000	0.000
37	A	41	ALA	0	-0.012	-0.014	15.956	0.035	0.035	0.000	0.000	0.000	0.000
38	A	42	SER	0	-0.034	-0.021	12.351	0.046	0.046	0.000	0.000	0.000	0.000
39	A	43	LEU	0	0.015	-0.006	10.481	0.101	0.101	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.927	0.968	11.756	-0.230	-0.230	0.000	0.000	0.000	0.000
41	A	45	GLY	0	0.020	0.009	12.893	0.023	0.023	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.917	0.955	5.648	-1.130	-1.130	0.000	0.000	0.000	0.000
43	A	47	GLY	0	0.051	0.029	8.079	0.167	0.167	0.000	0.000	0.000	0.000
44	A	48	ASN	0	-0.046	-0.030	10.151	-0.076	-0.076	0.000	0.000	0.000	0.000
45	A	49	THR	0	-0.012	-0.008	7.098	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	50	LEU	0	-0.081	-0.035	3.275	-0.403	0.004	0.021	-0.118	-0.311	0.000
47	A	51	GLY	0	-0.004	0.034	7.307	-0.014	-0.014	0.000	0.000	0.000	0.000
48	A	52	LEU	0	-0.066	-0.040	7.985	0.089	0.089	0.000	0.000	0.000	0.000
49	A	53	ASP	-1	-0.824	-0.920	10.835	0.480	0.480	0.000	0.000	0.000	0.000
50	A	54	ILE	0	0.046	0.039	12.997	0.024	0.024	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.947	-0.922	14.223	0.442	0.442	0.000	0.000	0.000	0.000
52	A	56	THR	0	-0.037	-0.069	13.292	0.062	0.062	0.000	0.000	0.000	0.000
53	A	57	ALA	0	0.000	0.001	10.230	0.039	0.039	0.000	0.000	0.000	0.000
54	A	58	THR	0	-0.002	-0.036	11.718	0.084	0.084	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.876	0.933	14.162	-0.551	-0.551	0.000	0.000	0.000	0.000
56	A	60	ALA	0	0.038	0.016	11.309	-0.042	-0.042	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.049	0.003	11.694	0.087	0.087	0.000	0.000	0.000	0.000
58	A	62	LYS	1	0.961	0.976	12.604	-0.548	-0.548	0.000	0.000	0.000	0.000
59	A	63	GLN	0	0.015	0.015	14.446	-0.048	-0.048	0.000	0.000	0.000	0.000
60	A	64	ILE	0	-0.055	-0.015	7.677	0.014	0.014	0.000	0.000	0.000	0.000
61	A	65	VAL	0	-0.014	-0.006	12.108	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.911	-0.989	14.176	0.370	0.370	0.000	0.000	0.000	0.000
63	A	67	ARG	1	0.895	0.961	15.683	-0.447	-0.447	0.000	0.000	0.000	0.000
64	A	68	ILE	0	0.039	0.020	12.608	-0.040	-0.040	0.000	0.000	0.000	0.000
65	A	69	LEU	0	-0.108	-0.031	16.100	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	70	GLU	-1	-0.964	-1.025	19.128	0.217	0.217	0.000	0.000	0.000	0.000
67	A	71	GLY	0	-0.093	-0.044	19.817	0.014	0.014	0.000	0.000	0.000	0.000
68	A	72	GLU	-1	-0.840	-0.887	23.136	0.160	0.160	0.000	0.000	0.000	0.000
69	A	73	SER	0	-0.062	-0.029	20.579	0.009	0.009	0.000	0.000	0.000	0.000
70	A	74	ASP	-1	-0.768	-0.857	23.043	0.170	0.170	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.897	0.942	18.841	-0.275	-0.275	0.000	0.000	0.000	0.000
72	A	76	ALA	0	-0.018	-0.012	24.593	-0.004	-0.004	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.004	0.012	27.763	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	78	LYS	1	0.819	0.888	29.342	-0.151	-0.151	0.000	0.000	0.000	0.000
75	A	79	MET	0	0.044	-0.005	34.130	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	80	PRO	0	0.062	0.052	31.977	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	81	ALA	0	-0.061	-0.018	32.842	0.007	0.007	0.000	0.000	0.000	0.000
78	A	82	SER	0	0.015	0.011	31.428	-0.009	-0.009	0.000	0.000	0.000	0.000
79	A	83	ARG	1	0.974	0.983	33.593	-0.050	-0.050	0.000	0.000	0.000	0.000
80	A	84	TYR	0	-0.042	-0.042	33.563	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	85	LEU	0	-0.019	0.000	35.611	0.001	0.001	0.000	0.000	0.000	0.000
82	A	86	THR	0	-0.035	-0.025	36.650	0.000	0.000	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.715	-0.787	39.453	0.022	0.022	0.000	0.000	0.000	0.000
84	A	88	MET	0	-0.064	-0.020	38.649	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	89	THR	0	0.018	0.006	38.918	0.003	0.003	0.000	0.000	0.000	0.000
86	A	90	LEU	0	0.025	-0.018	32.881	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	91	GLU	-1	-0.831	-0.910	36.264	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	92	GLU	-1	-0.792	-0.897	38.806	0.008	0.008	0.000	0.000	0.000	0.000
89	A	93	MET	0	-0.060	-0.033	34.049	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	94	SER	0	-0.077	-0.029	34.224	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	95	ARG	1	0.824	0.930	35.809	0.000	0.000	0.000	0.000	0.000	0.000
92	A	96	ASP	-1	-0.894	-0.942	37.664	-0.031	-0.031	0.000	0.000	0.000	0.000
93	A	97	TRP	0	-0.086	-0.052	38.834	0.003	0.003	0.000	0.000	0.000	0.000
94	A	98	PHE	0	-0.021	-0.011	41.311	-0.003	-0.003	0.000	0.000	0.000	0.000
95	A	99	MET	0	-0.035	0.003	41.540	0.002	0.002	0.000	0.000	0.000	0.000
96	A	100	LEU	0	-0.017	-0.023	45.617	-0.003	-0.003	0.000	0.000	0.000	0.000
97	A	101	MET	0	-0.061	-0.036	48.734	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	102	PRO	0	0.006	0.001	43.474	0.002	0.002	0.000	0.000	0.000	0.000
99	A	103	LYS	1	0.980	1.006	44.550	0.016	0.016	0.000	0.000	0.000	0.000
100	A	104	GLN	0	-0.002	-0.012	38.403	0.002	0.002	0.000	0.000	0.000	0.000
101	A	105	LYS	1	0.931	0.975	39.809	0.014	0.014	0.000	0.000	0.000	0.000
102	A	106	VAL	0	0.052	0.020	33.772	0.001	0.001	0.000	0.000	0.000	0.000
103	A	107	ALA	0	-0.072	-0.046	36.892	0.000	0.000	0.000	0.000	0.000	0.000
104	A	108	GLY	0	0.057	0.038	35.078	0.004	0.004	0.000	0.000	0.000	0.000
105	A	109	SER	0	-0.028	-0.022	30.431	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	110	LEU	0	0.003	0.021	32.182	0.002	0.002	0.000	0.000	0.000	0.000
107	A	111	CYS	0	-0.038	-0.012	33.955	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	112	ILE	0	0.005	0.009	35.909	0.003	0.003	0.000	0.000	0.000	0.000
109	A	113	LYS	1	0.917	0.946	36.193	0.028	0.028	0.000	0.000	0.000	0.000
110	A	114	MET	0	0.016	0.006	41.460	0.003	0.003	0.000	0.000	0.000	0.000
111	A	115	ASP	-1	-0.726	-0.843	45.099	-0.023	-0.023	0.000	0.000	0.000	0.000
112	A	116	GLN	0	-0.026	-0.037	47.612	0.001	0.001	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.008	0.005	50.590	0.001	0.001	0.000	0.000	0.000	0.000
114	A	118	ILE	0	-0.070	-0.023	50.158	0.001	0.001	0.000	0.000	0.000	0.000
115	A	119	MET	0	0.022	0.001	53.048	0.000	0.000	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.881	-0.918	56.395	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	121	LYS	1	0.828	0.927	54.499	0.009	0.009	0.000	0.000	0.000	0.000
118	A	122	THR	0	0.001	-0.007	55.072	0.000	0.000	0.000	0.000	0.000	0.000
119	A	123	ILE	0	-0.015	-0.014	49.371	0.000	0.000	0.000	0.000	0.000	0.000
120	A	124	ILE	0	-0.041	-0.014	48.498	0.001	0.001	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.026	-0.005	44.964	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.919	0.960	43.247	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	127	ALA	0	-0.007	-0.014	39.656	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	128	ASN	0	0.041	0.040	35.950	0.001	0.001	0.000	0.000	0.000	0.000
125	A	129	PHE	0	-0.002	-0.011	35.027	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	130	SER	0	0.033	0.023	32.264	0.001	0.001	0.000	0.000	0.000	0.000
127	A	131	VAL	0	-0.012	-0.010	34.955	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	132	ILE	0	0.009	0.006	34.552	0.006	0.006	0.000	0.000	0.000	0.000
129	A	133	PHE	0	-0.033	-0.021	37.780	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	134	ASP	-1	-0.929	-0.970	41.324	0.039	0.039	0.000	0.000	0.000	0.000
131	A	135	ARG	1	0.972	0.992	37.099	-0.046	-0.046	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.004	0.009	36.668	0.004	0.004	0.000	0.000	0.000	0.000
133	A	137	GLU	-1	-1.001	-1.000	32.681	0.053	0.053	0.000	0.000	0.000	0.000
134	A	138	THR	0	-0.015	-0.013	29.811	0.000	0.000	0.000	0.000	0.000	0.000
135	A	139	LEU	0	-0.022	-0.010	33.153	0.002	0.002	0.000	0.000	0.000	0.000
136	A	140	ILE	0	-0.036	-0.027	30.202	0.000	0.000	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.022	-0.023	32.947	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	142	LEU	0	0.001	0.014	35.765	0.004	0.004	0.000	0.000	0.000	0.000
139	A	143	ARG	1	0.772	0.849	37.230	0.005	0.005	0.000	0.000	0.000	0.000
140	A	144	ALA	0	0.013	0.013	41.876	0.002	0.002	0.000	0.000	0.000	0.000
141	A	145	PHE	0	-0.020	-0.019	42.293	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	146	THR	0	0.016	0.020	47.635	0.001	0.001	0.000	0.000	0.000	0.000
143	A	147	GLU	-1	-0.833	-0.929	50.927	0.005	0.005	0.000	0.000	0.000	0.000
144	A	148	GLU	-1	-0.927	-0.970	53.216	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	149	GLY	0	-0.023	-0.003	49.142	0.000	0.000	0.000	0.000	0.000	0.000
146	A	150	ALA	0	-0.026	-0.019	47.365	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	151	ILE	0	-0.005	-0.005	41.373	0.002	0.002	0.000	0.000	0.000	0.000
148	A	152	VAL	0	0.035	0.009	45.238	-0.002	-0.002	0.000	0.000	0.000	0.000
149	A	153	GLY	0	0.013	-0.010	43.949	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.838	-0.891	37.148	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	155	ILE	0	-0.013	-0.005	37.398	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	156	SER	0	0.053	0.018	33.194	0.003	0.003	0.000	0.000	0.000	0.000
153	A	157	PRO	0	-0.021	0.003	30.375	-0.004	-0.004	0.000	0.000	0.000	0.000
154	A	158	LEU	0	-0.002	-0.007	29.125	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	159	PRO	0	-0.004	-0.013	24.087	0.007	0.007	0.000	0.000	0.000	0.000
156	A	160	SER	0	-0.032	-0.014	25.223	-0.010	-0.010	0.000	0.000	0.000	0.000
157	A	161	LEU	0	0.012	-0.011	20.813	0.008	0.008	0.000	0.000	0.000	0.000
158	A	162	PRO	0	-0.058	-0.007	24.527	0.009	0.009	0.000	0.000	0.000	0.000
159	A	163	GLY	0	0.070	0.054	28.124	0.009	0.009	0.000	0.000	0.000	0.000
160	A	164	HIS	0	-0.004	-0.001	28.937	-0.002	-0.002	0.000	0.000	0.000	0.000
161	A	165	THR	0	0.067	0.032	32.704	0.006	0.006	0.000	0.000	0.000	0.000
162	A	166	GLY	0	0.053	0.012	35.465	-0.003	-0.003	0.000	0.000	0.000	0.000
163	A	167	GLU	-1	-0.867	-0.921	38.462	0.015	0.015	0.000	0.000	0.000	0.000
164	A	168	ASP	-1	-0.872	-0.933	35.764	0.007	0.007	0.000	0.000	0.000	0.000
165	A	169	VAL	0	-0.001	-0.013	36.671	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	170	LYS	1	0.883	0.936	39.290	-0.016	-0.016	0.000	0.000	0.000	0.000
167	A	171	ASN	0	-0.041	-0.033	41.850	0.000	0.000	0.000	0.000	0.000	0.000
168	A	172	ALA	0	-0.002	-0.003	39.895	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	173	ILE	0	0.038	0.018	42.026	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	174	GLY	0	0.023	0.024	44.346	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	175	VAL	0	-0.040	-0.024	44.486	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.047	-0.017	43.345	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	177	ILE	0	-0.003	-0.010	46.197	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	178	GLY	0	0.048	0.028	49.377	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	179	GLY	0	-0.080	-0.050	49.145	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	180	LEU	0	0.001	-0.018	47.862	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	181	GLU	-1	-0.909	-0.957	51.238	0.000	0.000	0.000	0.000	0.000	0.000
178	A	182	TRP	0	-0.056	-0.013	53.812	0.000	0.000	0.000	0.000	0.000	0.000
179	A	183	ASN	0	-0.094	-0.028	53.328	0.000	0.000	0.000	0.000	0.000	0.000
180	A	184	ASP	-1	-0.856	-0.931	56.463	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	185	ASN	0	-0.069	-0.037	53.770	0.001	0.001	0.000	0.000	0.000	0.000
182	A	186	THR	0	-0.003	-0.002	55.976	0.001	0.001	0.000	0.000	0.000	0.000
183	A	187	VAL	0	0.003	0.001	49.979	0.000	0.000	0.000	0.000	0.000	0.000
184	A	188	ARG	1	0.889	0.956	51.838	-0.006	-0.006	0.000	0.000	0.000	0.000
185	A	189	VAL	0	0.002	-0.005	47.487	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	190	THR	0	-0.020	-0.044	45.257	0.000	0.000	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.883	-0.954	48.263	0.021	0.021	0.000	0.000	0.000	0.000
188	A	192	THR	0	-0.078	-0.081	42.317	0.001	0.001	0.000	0.000	0.000	0.000
189	A	193	ILE	0	-0.005	-0.005	43.134	0.002	0.002	0.000	0.000	0.000	0.000
190	A	194	GLN	0	-0.010	-0.003	45.071	0.000	0.000	0.000	0.000	0.000	0.000
191	A	195	ARG	1	0.912	0.974	46.672	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	196	PHE	0	-0.044	-0.026	42.189	0.003	0.003	0.000	0.000	0.000	0.000
193	A	197	ALA	0	-0.022	0.004	42.441	0.001	0.001	0.000	0.000	0.000	0.000

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