FMO DATABASE

FMODB ID: NN34Q

Calculation Name: 4L11-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4L11

Chain ID: A

ChEMBL ID:

UniProt ID: Q7QJX3

Base Structure: X-ray

Registration Date: 2023-09-20

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2229545.175932
FMO2-HF: Nuclear repulsion	2149121.51087
FMO2-HF: Total energy	-80423.665062
FMO2-MP2: Total energy	-80655.362063

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:537:THR)

Summations of interaction energy for fragment #1(A:537: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.
-9.73	-6.846	0.014	-1.288	-1.609	0.005

Interaction energy analysis for fragmet #1(A:537:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.022 / 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	539	ARG	1	0.928	0.955	3.657	-6.963	-4.222	0.016	-1.275	-1.481	0.005
4	A	540	TYR	0	0.094	0.048	5.679	-0.537	-0.489	-0.001	-0.007	-0.040	0.000
5	A	541	HIS	0	0.069	0.023	6.578	-0.184	-0.184	0.000	0.000	0.000	0.000
6	A	542	THR	0	-0.008	-0.007	4.906	-0.294	-0.294	0.000	0.000	0.000	0.000
7	A	543	GLN	0	-0.044	-0.030	6.739	-0.388	-0.388	0.000	0.000	0.000	0.000
8	A	544	MET	0	0.039	0.026	9.802	-0.158	-0.158	0.000	0.000	0.000	0.000
9	A	545	LEU	0	-0.034	-0.027	11.378	-0.125	-0.125	0.000	0.000	0.000	0.000
10	A	546	ARG	1	0.877	0.948	6.606	-0.532	-0.532	0.000	0.000	0.000	0.000
11	A	547	VAL	0	0.017	0.015	13.087	-0.092	-0.092	0.000	0.000	0.000	0.000
12	A	548	ARG	1	0.844	0.902	14.786	-0.502	-0.502	0.000	0.000	0.000	0.000
13	A	549	GLU	-1	-0.879	-0.925	14.323	0.333	0.333	0.000	0.000	0.000	0.000
14	A	550	PHE	0	0.031	0.013	16.942	-0.043	-0.043	0.000	0.000	0.000	0.000
15	A	551	ILE	0	0.009	-0.001	18.777	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	552	ARG	1	0.884	0.943	20.560	-0.169	-0.169	0.000	0.000	0.000	0.000
17	A	553	PHE	0	-0.012	-0.016	17.916	-0.020	-0.020	0.000	0.000	0.000	0.000
18	A	554	HIS	1	0.827	0.929	21.003	-0.085	-0.085	0.000	0.000	0.000	0.000
19	A	555	GLN	0	0.044	0.030	24.749	-0.005	-0.005	0.000	0.000	0.000	0.000
20	A	556	ILE	0	0.022	0.031	22.477	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	557	PRO	0	0.045	0.021	26.553	0.012	0.012	0.000	0.000	0.000	0.000
22	A	558	ASN	0	0.014	-0.004	27.987	0.016	0.016	0.000	0.000	0.000	0.000
23	A	559	PRO	0	0.004	-0.004	28.178	0.011	0.011	0.000	0.000	0.000	0.000
24	A	560	LEU	0	0.040	0.036	25.557	0.008	0.008	0.000	0.000	0.000	0.000
25	A	561	ARG	1	0.843	0.888	22.948	-0.223	-0.223	0.000	0.000	0.000	0.000
26	A	562	GLN	0	0.009	-0.003	23.416	0.005	0.005	0.000	0.000	0.000	0.000
27	A	563	ARG	1	0.778	0.861	24.459	-0.152	-0.152	0.000	0.000	0.000	0.000
28	A	564	LEU	0	-0.013	0.002	20.486	0.009	0.009	0.000	0.000	0.000	0.000
29	A	565	GLU	-1	-0.760	-0.864	19.636	0.297	0.297	0.000	0.000	0.000	0.000
30	A	566	GLU	-1	-0.841	-0.873	20.016	0.233	0.233	0.000	0.000	0.000	0.000
31	A	567	TYR	0	-0.033	-0.016	18.017	0.015	0.015	0.000	0.000	0.000	0.000
32	A	568	PHE	0	-0.002	-0.015	11.460	0.029	0.029	0.000	0.000	0.000	0.000
33	A	569	GLN	0	-0.107	-0.070	15.824	0.076	0.076	0.000	0.000	0.000	0.000
34	A	570	HIS	0	-0.013	-0.009	17.059	0.053	0.053	0.000	0.000	0.000	0.000
35	A	571	ALA	0	-0.011	0.004	16.447	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	572	TRP	0	-0.011	0.015	8.775	0.000	0.000	0.000	0.000	0.000	0.000
37	A	573	THR	0	0.026	0.000	9.953	-0.038	-0.038	0.000	0.000	0.000	0.000
38	A	574	TYR	0	-0.005	0.001	4.789	0.088	0.183	-0.001	-0.006	-0.088	0.000
39	A	575	THR	0	0.026	0.009	5.426	-0.204	-0.204	0.000	0.000	0.000	0.000
40	A	576	ASN	0	-0.003	0.010	6.463	-0.289	-0.289	0.000	0.000	0.000	0.000
41	A	577	GLY	0	0.050	0.007	6.075	0.096	0.096	0.000	0.000	0.000	0.000
42	A	578	ILE	0	-0.075	-0.031	7.020	0.167	0.167	0.000	0.000	0.000	0.000
43	A	579	ASP	-1	-0.822	-0.909	6.956	0.006	0.006	0.000	0.000	0.000	0.000
44	A	580	MET	0	0.001	0.017	9.539	0.052	0.052	0.000	0.000	0.000	0.000
45	A	581	ASN	0	0.067	0.011	13.264	0.042	0.042	0.000	0.000	0.000	0.000
46	A	582	SER	0	0.019	0.001	13.023	0.027	0.027	0.000	0.000	0.000	0.000
47	A	583	VAL	0	0.035	0.005	11.534	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	584	LEU	0	-0.035	0.003	14.097	0.033	0.033	0.000	0.000	0.000	0.000
49	A	585	LYS	1	0.968	0.983	16.292	0.077	0.077	0.000	0.000	0.000	0.000
50	A	586	GLY	0	-0.023	-0.002	16.725	-0.012	-0.012	0.000	0.000	0.000	0.000
51	A	587	PHE	0	-0.012	0.012	16.397	0.038	0.038	0.000	0.000	0.000	0.000
52	A	588	PRO	0	0.014	0.017	20.152	-0.022	-0.022	0.000	0.000	0.000	0.000
53	A	589	GLU	-1	-0.818	-0.928	23.744	0.018	0.018	0.000	0.000	0.000	0.000
54	A	590	CYS	0	-0.043	-0.028	26.114	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	591	LEU	0	-0.017	-0.005	23.050	0.003	0.003	0.000	0.000	0.000	0.000
56	A	592	GLN	0	0.030	0.003	22.231	0.017	0.017	0.000	0.000	0.000	0.000
57	A	593	ALA	0	0.024	0.027	24.016	-0.007	-0.007	0.000	0.000	0.000	0.000
58	A	594	ASP	-1	-0.859	-0.939	27.773	0.071	0.071	0.000	0.000	0.000	0.000
59	A	595	ILE	0	-0.035	-0.021	21.439	0.002	0.002	0.000	0.000	0.000	0.000
60	A	596	CYS	0	-0.044	-0.025	25.236	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	597	LEU	0	0.020	0.026	27.205	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	598	HIS	0	-0.066	-0.045	26.747	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	599	LEU	0	-0.029	-0.016	23.571	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	600	ASN	0	-0.002	-0.022	28.292	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	601	ARG	1	0.955	0.978	31.304	-0.047	-0.047	0.000	0.000	0.000	0.000
66	A	602	ASN	0	-0.128	-0.058	29.677	0.002	0.002	0.000	0.000	0.000	0.000
67	A	603	LEU	0	0.016	0.033	32.382	0.000	0.000	0.000	0.000	0.000	0.000
68	A	604	LEU	0	-0.011	-0.005	34.034	0.000	0.000	0.000	0.000	0.000	0.000
69	A	605	ASN	0	-0.056	-0.027	36.366	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	606	ASN	0	-0.086	-0.052	35.419	0.004	0.004	0.000	0.000	0.000	0.000
71	A	607	CYS	0	-0.032	-0.001	37.021	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	608	SER	0	0.048	0.014	38.971	0.000	0.000	0.000	0.000	0.000	0.000
73	A	609	ALA	0	0.024	0.010	40.464	0.000	0.000	0.000	0.000	0.000	0.000
74	A	610	PHE	0	-0.022	-0.033	37.407	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	611	GLU	-1	-0.848	-0.905	42.287	0.015	0.015	0.000	0.000	0.000	0.000
76	A	612	ALA	0	-0.051	-0.044	45.214	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	613	ALA	0	-0.026	0.007	43.457	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	614	SER	0	0.008	-0.011	45.430	0.003	0.003	0.000	0.000	0.000	0.000
79	A	615	PRO	0	-0.006	-0.023	43.765	0.000	0.000	0.000	0.000	0.000	0.000
80	A	616	GLY	0	-0.084	-0.035	42.972	0.002	0.002	0.000	0.000	0.000	0.000
81	A	617	CYS	0	0.043	0.039	42.441	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	618	LEU	0	0.048	0.023	40.127	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	619	ARG	1	0.919	0.962	38.343	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	620	ALA	0	0.040	0.031	37.519	0.000	0.000	0.000	0.000	0.000	0.000
85	A	621	LEU	0	0.038	0.022	37.402	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	622	SER	0	-0.083	-0.056	34.239	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	623	LEU	0	-0.040	-0.021	32.904	0.003	0.003	0.000	0.000	0.000	0.000
88	A	624	LYS	1	0.744	0.875	33.296	0.018	0.018	0.000	0.000	0.000	0.000
89	A	625	PHE	0	0.006	0.006	31.738	-0.007	-0.007	0.000	0.000	0.000	0.000
90	A	626	LYS	1	0.818	0.934	26.859	0.039	0.039	0.000	0.000	0.000	0.000
91	A	627	THR	0	0.056	0.022	24.215	0.001	0.001	0.000	0.000	0.000	0.000
92	A	628	THR	0	-0.098	-0.055	22.486	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	629	HIS	0	-0.037	-0.025	19.081	0.024	0.024	0.000	0.000	0.000	0.000
94	A	630	ALA	0	0.073	0.050	19.381	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	631	PRO	0	0.008	-0.004	16.771	0.019	0.019	0.000	0.000	0.000	0.000
96	A	632	PRO	0	-0.029	-0.009	17.428	0.004	0.004	0.000	0.000	0.000	0.000
97	A	633	GLY	0	-0.006	-0.013	19.191	-0.035	-0.035	0.000	0.000	0.000	0.000
98	A	634	ASP	-1	-0.919	-0.952	21.022	-0.192	-0.192	0.000	0.000	0.000	0.000
99	A	635	ILE	0	-0.039	-0.031	22.424	0.017	0.017	0.000	0.000	0.000	0.000
100	A	636	LEU	0	-0.019	0.001	25.145	0.000	0.000	0.000	0.000	0.000	0.000
101	A	637	VAL	0	-0.011	-0.003	27.338	0.007	0.007	0.000	0.000	0.000	0.000
102	A	638	HIS	0	-0.002	-0.005	27.792	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	639	LYS	1	0.818	0.903	32.851	0.081	0.081	0.000	0.000	0.000	0.000
104	A	640	GLY	0	-0.002	-0.004	36.005	0.006	0.006	0.000	0.000	0.000	0.000
105	A	641	ASP	-1	-0.828	-0.913	32.199	-0.111	-0.111	0.000	0.000	0.000	0.000
106	A	642	VAL	0	-0.023	-0.022	35.728	0.006	0.006	0.000	0.000	0.000	0.000
107	A	643	LEU	0	0.008	0.019	35.748	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	644	THR	0	-0.043	-0.044	32.575	0.004	0.004	0.000	0.000	0.000	0.000
109	A	645	TYR	0	-0.028	-0.019	30.507	0.005	0.005	0.000	0.000	0.000	0.000
110	A	646	LEU	0	-0.023	0.022	34.045	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	647	TYR	0	-0.023	-0.028	27.952	0.000	0.000	0.000	0.000	0.000	0.000
112	A	648	PHE	0	0.082	0.033	31.796	0.001	0.001	0.000	0.000	0.000	0.000
113	A	649	ILE	0	-0.013	-0.006	28.495	-0.002	-0.002	0.000	0.000	0.000	0.000
114	A	650	ALA	0	0.031	0.021	28.188	0.006	0.006	0.000	0.000	0.000	0.000
115	A	651	ARG	1	0.824	0.890	24.857	-0.036	-0.036	0.000	0.000	0.000	0.000
116	A	652	GLY	0	0.049	0.024	25.346	-0.009	-0.009	0.000	0.000	0.000	0.000
117	A	653	SER	0	-0.039	-0.040	26.021	0.008	0.008	0.000	0.000	0.000	0.000
118	A	654	ILE	0	-0.006	-0.002	26.545	-0.012	-0.012	0.000	0.000	0.000	0.000
119	A	655	GLU	-1	-0.758	-0.862	28.994	-0.116	-0.116	0.000	0.000	0.000	0.000
120	A	656	ILE	0	-0.010	-0.005	30.724	-0.006	-0.006	0.000	0.000	0.000	0.000
121	A	657	LEU	0	-0.035	-0.018	30.490	0.002	0.002	0.000	0.000	0.000	0.000
122	A	658	LYS	1	0.795	0.854	34.581	0.068	0.068	0.000	0.000	0.000	0.000
123	A	659	ASP	-1	-0.916	-0.939	36.158	-0.092	-0.092	0.000	0.000	0.000	0.000
124	A	660	ASP	-1	-0.938	-0.975	35.442	-0.085	-0.085	0.000	0.000	0.000	0.000
125	A	661	VAL	0	-0.034	-0.016	33.496	0.000	0.000	0.000	0.000	0.000	0.000
126	A	662	VAL	0	0.008	0.010	35.716	0.005	0.005	0.000	0.000	0.000	0.000
127	A	663	MET	0	-0.016	0.002	36.389	0.006	0.006	0.000	0.000	0.000	0.000
128	A	664	ALA	0	-0.013	-0.014	32.835	-0.007	-0.007	0.000	0.000	0.000	0.000
129	A	665	ILE	0	0.001	0.007	32.363	0.006	0.006	0.000	0.000	0.000	0.000
130	A	666	LEU	0	-0.015	-0.021	30.610	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	667	GLY	0	0.004	0.003	30.131	0.002	0.002	0.000	0.000	0.000	0.000
132	A	668	LYS	1	0.768	0.873	30.890	0.022	0.022	0.000	0.000	0.000	0.000
133	A	669	ASP	-1	-0.794	-0.898	33.245	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	670	ASP	-1	-0.807	-0.878	33.964	-0.027	-0.027	0.000	0.000	0.000	0.000
135	A	671	ILE	0	-0.013	-0.010	34.309	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	672	PHE	0	0.011	-0.004	30.122	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	673	GLY	0	0.050	0.005	35.270	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	674	GLU	-1	-0.728	-0.844	37.390	-0.046	-0.046	0.000	0.000	0.000	0.000
139	A	675	ASN	0	0.086	0.024	40.216	0.001	0.001	0.000	0.000	0.000	0.000
140	A	676	PRO	0	-0.015	-0.015	40.257	0.000	0.000	0.000	0.000	0.000	0.000
141	A	677	CYS	0	-0.019	0.018	43.292	0.000	0.000	0.000	0.000	0.000	0.000
142	A	678	ILE	0	0.008	0.021	46.151	0.002	0.002	0.000	0.000	0.000	0.000
143	A	679	HIS	0	-0.044	-0.024	44.391	0.001	0.001	0.000	0.000	0.000	0.000
144	A	680	SER	0	0.001	0.004	47.253	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	681	THR	0	-0.020	-0.008	47.253	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	682	LEU	0	-0.010	0.006	39.301	0.000	0.000	0.000	0.000	0.000	0.000
147	A	683	GLY	0	0.054	0.031	42.353	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	684	LYS	1	0.854	0.912	39.377	0.075	0.075	0.000	0.000	0.000	0.000
149	A	685	SER	0	0.058	0.025	35.363	0.005	0.005	0.000	0.000	0.000	0.000
150	A	686	ASN	0	0.037	0.024	37.922	0.000	0.000	0.000	0.000	0.000	0.000
151	A	687	SER	0	-0.025	-0.009	36.256	0.000	0.000	0.000	0.000	0.000	0.000
152	A	688	ASN	0	0.002	0.003	30.332	0.003	0.003	0.000	0.000	0.000	0.000
153	A	689	VAL	0	0.016	0.018	29.213	0.006	0.006	0.000	0.000	0.000	0.000
154	A	690	LYS	1	0.818	0.888	24.922	0.130	0.130	0.000	0.000	0.000	0.000
155	A	691	ALA	0	0.002	0.010	23.067	0.014	0.014	0.000	0.000	0.000	0.000
156	A	692	LEU	0	-0.013	-0.011	23.874	-0.018	-0.018	0.000	0.000	0.000	0.000
157	A	693	THR	0	-0.029	-0.034	22.028	-0.005	-0.005	0.000	0.000	0.000	0.000
158	A	694	TYR	0	0.027	0.008	13.954	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	695	CYS	0	-0.075	-0.006	20.556	0.020	0.020	0.000	0.000	0.000	0.000
160	A	696	ASP	-1	-0.833	-0.890	23.019	0.013	0.013	0.000	0.000	0.000	0.000
161	A	697	LEU	0	-0.009	-0.010	24.908	0.000	0.000	0.000	0.000	0.000	0.000
162	A	698	HIS	0	0.025	0.018	26.770	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	699	LYS	1	0.923	0.957	25.582	0.078	0.078	0.000	0.000	0.000	0.000
164	A	700	ILE	0	0.015	0.014	31.163	0.003	0.003	0.000	0.000	0.000	0.000
165	A	701	HIS	0	0.003	0.014	33.369	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	702	ARG	1	0.873	0.902	34.859	0.048	0.048	0.000	0.000	0.000	0.000
167	A	703	ASP	-1	-0.762	-0.881	38.143	-0.040	-0.040	0.000	0.000	0.000	0.000
168	A	704	ASP	-1	-0.848	-0.926	34.174	-0.030	-0.030	0.000	0.000	0.000	0.000
169	A	705	LEU	0	0.009	-0.007	37.857	0.004	0.004	0.000	0.000	0.000	0.000
170	A	706	LEU	0	0.015	0.005	39.857	0.003	0.003	0.000	0.000	0.000	0.000
171	A	707	ASP	-1	-0.788	-0.872	40.068	-0.021	-0.021	0.000	0.000	0.000	0.000
172	A	708	VAL	0	-0.080	-0.049	39.398	0.003	0.003	0.000	0.000	0.000	0.000
173	A	709	LEU	0	0.014	-0.014	42.516	0.003	0.003	0.000	0.000	0.000	0.000
174	A	710	ASP	-1	-0.909	-0.941	45.663	-0.017	-0.017	0.000	0.000	0.000	0.000
175	A	711	LEU	0	-0.132	-0.062	43.083	0.002	0.002	0.000	0.000	0.000	0.000
176	A	712	PHE	0	-0.081	-0.041	43.699	0.004	0.004	0.000	0.000	0.000	0.000
177	A	713	PRO	0	0.059	0.035	47.696	0.000	0.000	0.000	0.000	0.000	0.000
178	A	714	GLU	-1	-0.846	-0.925	48.875	0.000	0.000	0.000	0.000	0.000	0.000
179	A	715	PHE	0	0.003	0.001	42.840	0.000	0.000	0.000	0.000	0.000	0.000
180	A	716	TYR	0	-0.011	-0.014	48.104	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	717	ASP	-1	-0.881	-0.943	49.009	-0.009	-0.009	0.000	0.000	0.000	0.000
182	A	718	SER	0	-0.032	-0.021	48.336	0.000	0.000	0.000	0.000	0.000	0.000
183	A	719	PHE	0	0.005	0.016	40.952	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	720	VAL	0	-0.022	-0.024	45.849	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	721	ASN	0	-0.111	-0.053	47.931	0.000	0.000	0.000	0.000	0.000	0.000
186	A	722	SER	0	0.008	0.001	45.604	0.001	0.001	0.000	0.000	0.000	0.000
187	A	723	LEU	0	-0.060	-0.018	39.707	0.000	0.000	0.000	0.000	0.000	0.000
188	A	724	GLU	-1	-0.928	-0.966	42.871	-0.015	-0.015	0.000	0.000	0.000	0.000
189	A	725	ILE	0	-0.083	-0.049	39.267	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	726	THR	0	-0.007	0.011	37.867	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	727	TYR	0	-0.014	-0.011	37.321	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	728	ASN	0	0.036	0.008	38.768	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	729	MET	0	-0.013	-0.001	34.763	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	730	ARG	1	0.741	0.860	39.217	0.039	0.039	0.000	0.000	0.000	0.000
195	A	731	ASP	-1	-0.869	-0.921	41.878	-0.064	-0.064	0.000	0.000	0.000	0.000
196	A	732	GLU	-1	-0.885	-0.933	43.547	-0.039	-0.039	0.000	0.000	0.000	0.000
197	A	733	GLU	-1	-0.915	-0.930	43.964	-0.062	-0.062	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:537:THR)