FMO DATABASE

FMODB ID: R1J78

Calculation Name: 2GEF-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2GEF

Chain ID: A

ChEMBL ID:

UniProt ID: Q8AZM0

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	202
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2142022.801866
FMO2-HF: Nuclear repulsion	2066700.752008
FMO2-HF: Total energy	-75322.049858
FMO2-MP2: Total energy	-75541.962656

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:558:ACE )

Summations of interaction energy for fragment #1(A:558:ACE )

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.
1.576	2.159	-0.004	-0.298	-0.28	0.001

Interaction energy analysis for fragmet #1(A:558:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.056 / q_NPA : -0.041

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	560	LEU	0	0.002	0.001	3.875	1.495	2.078	-0.004	-0.298	-0.280	0.001
4	A	561	PRO	0	-0.041	-0.017	7.025	0.012	0.012	0.000	0.000	0.000	0.000
5	A	562	ILE	0	0.045	0.039	9.481	-0.048	-0.048	0.000	0.000	0.000	0.000
6	A	563	SER	0	-0.012	-0.016	11.866	0.083	0.083	0.000	0.000	0.000	0.000
7	A	564	LEU	0	-0.015	-0.018	13.990	-0.003	-0.003	0.000	0.000	0.000	0.000
8	A	565	LEU	0	0.019	0.009	17.143	0.018	0.018	0.000	0.000	0.000	0.000
9	A	566	GLN	0	-0.035	-0.024	19.803	-0.001	-0.001	0.000	0.000	0.000	0.000
10	A	567	THR	0	-0.013	-0.005	21.802	0.004	0.004	0.000	0.000	0.000	0.000
11	A	568	LEU	0	0.010	0.020	22.529	0.006	0.006	0.000	0.000	0.000	0.000
12	A	569	ALA	0	0.007	0.004	26.163	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	570	TYR	0	-0.025	-0.018	29.176	0.004	0.004	0.000	0.000	0.000	0.000
14	A	571	LYS	1	0.942	0.977	30.665	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	572	GLN	0	-0.004	-0.012	32.592	0.000	0.000	0.000	0.000	0.000	0.000
16	A	573	PRO	0	0.029	0.015	32.965	0.000	0.000	0.000	0.000	0.000	0.000
17	A	574	LEU	0	-0.031	0.006	35.479	-0.003	-0.003	0.000	0.000	0.000	0.000
18	A	575	GLY	0	0.015	0.011	38.171	0.003	0.003	0.000	0.000	0.000	0.000
19	A	576	ARG	1	0.889	0.921	39.934	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	577	ASN	0	-0.063	-0.047	42.523	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	578	SER	0	-0.039	-0.024	44.590	0.000	0.000	0.000	0.000	0.000	0.000
22	A	579	ARG	1	0.979	0.986	44.989	-0.023	-0.023	0.000	0.000	0.000	0.000
23	A	580	ILE	0	0.013	0.021	45.480	0.000	0.000	0.000	0.000	0.000	0.000
24	A	581	VAL	0	-0.038	-0.020	44.202	0.001	0.001	0.000	0.000	0.000	0.000
25	A	582	HIS	0	-0.024	0.006	45.814	0.000	0.000	0.000	0.000	0.000	0.000
26	A	583	PHE	0	0.000	-0.002	41.745	0.002	0.002	0.000	0.000	0.000	0.000
27	A	584	THR	0	0.008	-0.029	44.787	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	585	ASP	-1	-0.943	-0.961	40.854	0.018	0.018	0.000	0.000	0.000	0.000
29	A	586	GLY	0	0.043	0.012	37.801	0.002	0.002	0.000	0.000	0.000	0.000
30	A	587	ALA	0	-0.021	-0.003	33.805	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	588	LEU	0	0.026	0.028	34.016	0.004	0.004	0.000	0.000	0.000	0.000
32	A	589	PHE	0	0.001	-0.003	28.012	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	590	PRO	0	-0.032	0.000	26.901	0.002	0.002	0.000	0.000	0.000	0.000
34	A	591	VAL	0	0.007	0.001	26.830	0.005	0.005	0.000	0.000	0.000	0.000
35	A	592	VAL	0	-0.032	-0.017	23.054	-0.005	-0.005	0.000	0.000	0.000	0.000
36	A	593	ALA	0	0.006	0.005	24.493	0.011	0.011	0.000	0.000	0.000	0.000
37	A	594	PHE	0	-0.029	-0.027	21.128	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	595	GLY	0	0.039	0.028	24.396	0.009	0.009	0.000	0.000	0.000	0.000
39	A	596	ASP	-1	-0.884	-0.930	25.665	0.057	0.057	0.000	0.000	0.000	0.000
40	A	597	ASN	0	-0.128	-0.076	26.871	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	598	HIS	0	-0.007	-0.018	28.945	-0.009	-0.009	0.000	0.000	0.000	0.000
42	A	599	SER	0	0.050	0.031	25.690	0.006	0.006	0.000	0.000	0.000	0.000
43	A	600	THR	0	-0.052	-0.016	27.506	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	601	SER	0	-0.005	-0.051	27.807	0.003	0.003	0.000	0.000	0.000	0.000
45	A	602	GLU	-1	-0.816	-0.901	29.720	0.031	0.031	0.000	0.000	0.000	0.000
46	A	603	LEU	0	-0.002	-0.006	31.154	0.001	0.001	0.000	0.000	0.000	0.000
47	A	604	TYR	0	0.056	0.032	31.559	0.003	0.003	0.000	0.000	0.000	0.000
48	A	605	ILE	0	-0.004	0.008	33.514	-0.002	-0.002	0.000	0.000	0.000	0.000
49	A	606	ALA	0	-0.006	-0.005	32.242	0.004	0.004	0.000	0.000	0.000	0.000
50	A	607	VAL	0	0.029	0.018	34.277	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	608	ARG	1	0.875	0.911	37.014	-0.017	-0.017	0.000	0.000	0.000	0.000
52	A	609	GLY	0	0.036	0.025	38.099	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	610	ASP	-1	-1.000	-1.016	38.531	0.040	0.040	0.000	0.000	0.000	0.000
54	A	611	HIS	0	0.098	0.050	39.434	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	612	ARG	1	0.967	0.952	37.760	-0.049	-0.049	0.000	0.000	0.000	0.000
56	A	613	ASP	-1	-0.967	-0.974	40.347	0.030	0.030	0.000	0.000	0.000	0.000
57	A	614	LEU	0	0.007	0.005	41.473	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	615	MET	0	-0.085	-0.002	34.887	0.000	0.000	0.000	0.000	0.000	0.000
59	A	616	SER	0	0.047	0.018	37.611	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	617	PRO	0	-0.020	-0.046	38.592	0.002	0.002	0.000	0.000	0.000	0.000
61	A	618	ASP	-1	-0.912	-0.924	35.802	0.051	0.051	0.000	0.000	0.000	0.000
62	A	619	VAL	0	-0.022	-0.021	32.374	0.005	0.005	0.000	0.000	0.000	0.000
63	A	620	ARG	1	0.874	0.938	34.112	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	621	ASP	-1	-0.920	-0.944	34.779	0.058	0.058	0.000	0.000	0.000	0.000
65	A	622	SER	0	-0.044	-0.016	29.451	0.007	0.007	0.000	0.000	0.000	0.000
66	A	623	TYR	0	0.018	-0.010	30.054	-0.006	-0.006	0.000	0.000	0.000	0.000
67	A	624	ALA	0	-0.024	0.015	25.632	0.009	0.009	0.000	0.000	0.000	0.000
68	A	625	LEU	0	-0.044	-0.047	26.506	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	626	THR	0	0.029	0.012	26.140	0.007	0.007	0.000	0.000	0.000	0.000
70	A	627	GLY	0	0.043	0.009	26.025	0.005	0.005	0.000	0.000	0.000	0.000
71	A	628	ASP	-1	-0.885	-0.936	26.790	0.048	0.048	0.000	0.000	0.000	0.000
72	A	629	ASP	-1	-0.893	-0.932	29.287	0.076	0.076	0.000	0.000	0.000	0.000
73	A	630	HIS	1	0.852	0.946	30.836	-0.050	-0.050	0.000	0.000	0.000	0.000
74	A	631	LYS	1	0.962	0.978	30.929	-0.057	-0.057	0.000	0.000	0.000	0.000
75	A	632	VAL	0	0.029	0.038	28.859	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	633	TRP	0	0.015	-0.022	30.824	0.008	0.008	0.000	0.000	0.000	0.000
77	A	634	GLY	0	0.074	0.019	32.027	-0.004	-0.004	0.000	0.000	0.000	0.000
78	A	635	ALA	0	-0.056	-0.007	27.031	0.000	0.000	0.000	0.000	0.000	0.000
79	A	636	THR	0	0.009	-0.015	24.344	0.007	0.007	0.000	0.000	0.000	0.000
80	A	637	HIS	0	0.021	0.014	22.523	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	638	NME	0	0.001	0.017	20.876	0.020	0.020	0.000	0.000	0.000	0.000
82	A	650	ACE	0	0.012	-0.006	21.112	0.005	0.005	0.000	0.000	0.000	0.000
83	A	651	LYS	1	0.819	0.883	21.534	-0.109	-0.109	0.000	0.000	0.000	0.000
84	A	652	PHE	0	-0.031	-0.007	21.663	0.008	0.008	0.000	0.000	0.000	0.000
85	A	653	ASN	0	-0.006	0.001	20.550	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	654	VAL	0	0.007	0.004	23.019	-0.004	-0.004	0.000	0.000	0.000	0.000
87	A	655	LYS	1	0.953	0.994	26.393	-0.049	-0.049	0.000	0.000	0.000	0.000
88	A	656	THR	0	0.053	0.000	29.635	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	657	ARG	1	0.922	0.953	32.577	-0.028	-0.028	0.000	0.000	0.000	0.000
90	A	658	THR	0	-0.059	-0.031	34.803	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	659	ASP	-1	-0.861	-0.912	34.476	0.051	0.051	0.000	0.000	0.000	0.000
92	A	660	LEU	0	-0.016	-0.008	32.023	-0.004	-0.004	0.000	0.000	0.000	0.000
93	A	661	THR	0	0.008	0.015	34.535	0.005	0.005	0.000	0.000	0.000	0.000
94	A	662	ILE	0	-0.078	-0.028	29.614	-0.004	-0.004	0.000	0.000	0.000	0.000
95	A	663	LEU	0	-0.003	-0.005	33.918	0.002	0.002	0.000	0.000	0.000	0.000
96	A	664	PRO	0	-0.013	0.014	34.638	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	665	VAL	0	0.023	-0.012	35.683	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	666	ALA	0	-0.092	-0.043	37.464	-0.001	-0.001	0.000	0.000	0.000	0.000
99	A	667	ASP	-1	-0.827	-0.925	39.939	0.005	0.005	0.000	0.000	0.000	0.000
100	A	668	VAL	0	-0.077	-0.031	39.691	0.002	0.002	0.000	0.000	0.000	0.000
101	A	669	PHE	0	-0.010	0.018	42.845	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	670	TRP	0	-0.011	-0.025	39.980	0.000	0.000	0.000	0.000	0.000	0.000
103	A	671	ARG	1	0.825	0.921	46.616	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	672	ALA	0	-0.035	-0.044	48.827	0.000	0.000	0.000	0.000	0.000	0.000
105	A	673	ASP	-1	-0.845	-0.884	50.171	0.007	0.007	0.000	0.000	0.000	0.000
106	A	674	GLY	0	0.018	0.020	45.951	0.000	0.000	0.000	0.000	0.000	0.000
107	A	675	SER	0	-0.047	-0.046	44.608	0.001	0.001	0.000	0.000	0.000	0.000
108	A	676	ALA	0	0.011	-0.016	43.572	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	677	ASP	-1	-0.863	-0.927	45.670	0.012	0.012	0.000	0.000	0.000	0.000
110	A	678	VAL	0	-0.027	-0.021	40.377	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	679	ASP	-1	-0.833	-0.903	43.110	0.017	0.017	0.000	0.000	0.000	0.000
112	A	680	VAL	0	-0.006	0.001	39.946	0.001	0.001	0.000	0.000	0.000	0.000
113	A	681	VAL	0	0.011	0.003	38.341	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	682	TRP	0	-0.071	-0.043	38.811	0.003	0.003	0.000	0.000	0.000	0.000
115	A	683	ASN	0	0.029	-0.004	32.806	0.000	0.000	0.000	0.000	0.000	0.000
116	A	684	ASP	-1	-0.900	-0.964	35.629	0.038	0.038	0.000	0.000	0.000	0.000
117	A	685	MET	0	-0.052	-0.011	29.164	0.003	0.003	0.000	0.000	0.000	0.000
118	A	686	PRO	0	-0.019	-0.002	27.227	0.000	0.000	0.000	0.000	0.000	0.000
119	A	687	ALA	0	0.016	-0.002	28.631	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	688	VAL	0	0.009	0.011	25.849	0.006	0.006	0.000	0.000	0.000	0.000
121	A	689	ALA	0	0.005	0.016	21.512	0.006	0.006	0.000	0.000	0.000	0.000
122	A	690	GLY	0	-0.003	0.005	19.852	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	691	GLN	0	0.050	0.006	19.967	-0.017	-0.017	0.000	0.000	0.000	0.000
124	A	692	SER	0	-0.019	0.012	21.604	-0.010	-0.010	0.000	0.000	0.000	0.000
125	A	693	SER	0	0.076	0.043	22.784	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	694	SER	0	-0.043	-0.051	23.378	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	695	ILE	0	0.063	0.030	25.716	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	696	ALA	0	0.034	0.032	28.024	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	697	LEU	0	-0.055	-0.028	27.172	0.000	0.000	0.000	0.000	0.000	0.000
130	A	698	ALA	0	0.051	0.017	29.648	0.000	0.000	0.000	0.000	0.000	0.000
131	A	699	LEU	0	0.058	0.046	31.476	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	700	ALA	0	-0.023	0.013	33.761	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	701	SER	0	-0.082	-0.035	33.923	0.000	0.000	0.000	0.000	0.000	0.000
134	A	702	SER	0	-0.090	-0.073	35.175	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	703	LEU	0	0.014	0.009	36.942	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	704	PRO	0	-0.054	-0.015	39.628	0.002	0.002	0.000	0.000	0.000	0.000
137	A	705	PHE	0	0.090	0.040	39.971	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	706	VAL	0	-0.022	0.006	39.385	0.002	0.002	0.000	0.000	0.000	0.000
139	A	707	PRO	0	0.030	0.014	36.408	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	708	LYS	1	0.964	0.985	38.654	0.002	0.002	0.000	0.000	0.000	0.000
141	A	709	ALA	0	0.002	-0.003	34.521	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	710	ALA	0	-0.040	-0.008	31.917	0.003	0.003	0.000	0.000	0.000	0.000
143	A	711	TYR	0	0.027	-0.038	29.404	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	712	THR	0	-0.035	-0.044	24.561	0.007	0.007	0.000	0.000	0.000	0.000
145	A	713	GLY	0	0.043	0.007	22.582	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	714	CYS	0	-0.052	-0.016	18.139	0.009	0.009	0.000	0.000	0.000	0.000
147	A	715	LEU	0	0.031	0.019	21.329	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	716	SER	0	-0.030	-0.004	19.380	0.019	0.019	0.000	0.000	0.000	0.000
149	A	717	GLY	0	0.011	-0.007	21.311	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	718	THR	0	0.026	0.012	24.688	0.003	0.003	0.000	0.000	0.000	0.000
151	A	719	ASN	0	-0.010	0.004	22.335	-0.008	-0.008	0.000	0.000	0.000	0.000
152	A	720	VAL	0	0.026	0.005	22.673	0.009	0.009	0.000	0.000	0.000	0.000
153	A	721	GLN	0	-0.057	-0.042	16.279	0.000	0.000	0.000	0.000	0.000	0.000
154	A	722	PRO	0	0.006	0.009	17.106	0.010	0.010	0.000	0.000	0.000	0.000
155	A	723	VAL	0	-0.026	-0.017	17.640	0.010	0.010	0.000	0.000	0.000	0.000
156	A	724	GLN	0	0.065	0.024	15.505	0.013	0.013	0.000	0.000	0.000	0.000
157	A	725	PHE	0	0.012	-0.012	17.893	0.006	0.006	0.000	0.000	0.000	0.000
158	A	726	GLY	0	0.093	0.048	22.002	0.005	0.005	0.000	0.000	0.000	0.000
159	A	727	ASN	0	-0.012	0.000	24.301	0.009	0.009	0.000	0.000	0.000	0.000
160	A	728	LEU	0	0.029	0.015	24.733	0.002	0.002	0.000	0.000	0.000	0.000
161	A	729	LYS	1	0.898	0.987	22.614	-0.023	-0.023	0.000	0.000	0.000	0.000
162	A	730	ALA	0	0.061	0.036	27.582	0.003	0.003	0.000	0.000	0.000	0.000
163	A	731	ARG	1	0.848	0.928	30.138	0.014	0.014	0.000	0.000	0.000	0.000
164	A	732	ALA	0	0.030	0.033	30.941	0.001	0.001	0.000	0.000	0.000	0.000
165	A	733	ALA	0	0.008	0.004	32.355	0.001	0.001	0.000	0.000	0.000	0.000
166	A	734	HIS	1	0.831	0.876	32.929	0.014	0.014	0.000	0.000	0.000	0.000
167	A	735	LYS	1	0.881	0.958	35.882	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	736	ILE	0	0.000	-0.005	37.695	0.001	0.001	0.000	0.000	0.000	0.000
169	A	737	GLY	0	0.000	0.012	39.356	0.000	0.000	0.000	0.000	0.000	0.000
170	A	738	LEU	0	-0.011	0.008	36.352	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	739	PRO	0	0.002	0.007	34.376	-0.001	-0.001	0.000	0.000	0.000	0.000
172	A	740	LEU	0	-0.030	-0.020	26.875	0.004	0.004	0.000	0.000	0.000	0.000
173	A	741	VAL	0	0.017	0.030	30.410	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	742	GLY	0	0.036	0.006	26.799	0.007	0.007	0.000	0.000	0.000	0.000
175	A	743	MET	0	-0.048	-0.001	20.890	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	744	THR	0	-0.050	-0.045	21.199	0.008	0.008	0.000	0.000	0.000	0.000
177	A	745	GLN	0	-0.077	-0.057	14.640	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	746	ASP	-1	-0.872	-0.935	19.030	-0.059	-0.059	0.000	0.000	0.000	0.000
179	A	747	GLY	0	0.001	0.015	21.741	0.000	0.000	0.000	0.000	0.000	0.000
180	A	748	GLY	0	-0.039	-0.017	24.485	0.004	0.004	0.000	0.000	0.000	0.000
181	A	749	GLU	-1	-0.908	-0.943	25.372	-0.040	-0.040	0.000	0.000	0.000	0.000
182	A	750	ASP	-1	-0.748	-0.851	28.304	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	751	THR	0	-0.054	-0.031	31.055	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	752	ARG	1	0.952	0.978	21.669	0.074	0.074	0.000	0.000	0.000	0.000
185	A	753	ILE	0	0.020	0.017	27.406	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	754	CYS	0	-0.044	-0.040	24.893	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	755	THR	0	0.006	0.007	25.421	0.004	0.004	0.000	0.000	0.000	0.000
188	A	756	LEU	0	0.016	-0.026	27.850	0.001	0.001	0.000	0.000	0.000	0.000
189	A	757	ASP	-1	-0.898	-0.937	29.732	0.001	0.001	0.000	0.000	0.000	0.000
190	A	758	ASP	-1	-0.849	-0.905	30.845	-0.021	-0.021	0.000	0.000	0.000	0.000
191	A	759	ALA	0	-0.087	-0.047	30.152	0.000	0.000	0.000	0.000	0.000	0.000
192	A	760	ALA	0	0.006	-0.004	32.264	0.002	0.002	0.000	0.000	0.000	0.000
193	A	761	ASP	-1	-0.888	-0.954	35.309	-0.008	-0.008	0.000	0.000	0.000	0.000
194	A	762	HIS	0	0.020	0.030	34.349	0.002	0.002	0.000	0.000	0.000	0.000
195	A	763	ALA	0	0.016	-0.006	35.762	0.001	0.001	0.000	0.000	0.000	0.000
196	A	764	PHE	0	-0.011	0.018	37.469	0.001	0.001	0.000	0.000	0.000	0.000
197	A	765	ASP	-1	-0.858	-0.931	39.282	-0.011	-0.011	0.000	0.000	0.000	0.000
198	A	766	SER	0	-0.153	-0.091	38.590	0.000	0.000	0.000	0.000	0.000	0.000
199	A	767	MET	0	-0.111	-0.047	40.696	0.001	0.001	0.000	0.000	0.000	0.000
200	A	768	GLU	-1	-0.945	-0.957	43.997	-0.009	-0.009	0.000	0.000	0.000	0.000
201	A	769	SER	0	-0.055	-0.027	46.224	0.001	0.001	0.000	0.000	0.000	0.000
202	A	770	NME	0	-0.033	-0.011	43.653	-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:558:ACE )