FMO DATABASE

FMODB ID: 4979N

Calculation Name: 1KAC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1KAC

Chain ID: A

ChEMBL ID:

UniProt ID: P78310

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	185
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1894288.422394
FMO2-HF: Nuclear repulsion	1823838.21298
FMO2-HF: Total energy	-70450.209414
FMO2-MP2: Total energy	-70654.185982

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:403:THR)

Summations of interaction energy for fragment #1(A:403: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.
-22.395	-20.634	17.512	-9.612	-9.66	-0.029

Interaction energy analysis for fragmet #1(A:403: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 : 0.000

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	405	TYR	0	-0.022	-0.006	2.109	-7.152	-1.651	3.605	-4.141	-4.964	0.027
4	A	406	ASP	-1	-0.766	-0.852	1.764	-18.689	-23.169	13.403	-5.130	-3.793	-0.055
5	A	407	PRO	0	-0.015	-0.012	2.443	0.913	1.653	0.504	-0.341	-0.903	-0.001
6	A	408	LEU	0	-0.002	-0.005	5.477	0.949	0.949	0.000	0.000	0.000	0.000
7	A	409	THR	0	-0.015	-0.033	7.827	0.482	0.482	0.000	0.000	0.000	0.000
8	A	410	LEU	0	-0.055	-0.007	8.752	-0.114	-0.114	0.000	0.000	0.000	0.000
9	A	411	TRP	0	-0.019	-0.042	11.303	-0.012	-0.012	0.000	0.000	0.000	0.000
10	A	412	THR	0	0.028	0.007	13.702	0.040	0.040	0.000	0.000	0.000	0.000
11	A	413	THR	0	-0.045	-0.001	13.977	0.061	0.061	0.000	0.000	0.000	0.000
12	A	414	PRO	0	-0.017	-0.001	15.239	0.024	0.024	0.000	0.000	0.000	0.000
13	A	415	ASP	-1	-0.870	-0.947	17.804	-0.338	-0.338	0.000	0.000	0.000	0.000
14	A	416	PRO	0	0.015	0.032	19.158	0.033	0.033	0.000	0.000	0.000	0.000
15	A	417	PRO	0	0.033	-0.004	20.798	0.013	0.013	0.000	0.000	0.000	0.000
16	A	418	PRO	0	-0.022	-0.018	23.837	-0.007	-0.007	0.000	0.000	0.000	0.000
17	A	419	ASN	0	0.013	0.012	20.994	0.022	0.022	0.000	0.000	0.000	0.000
18	A	420	CYS	0	-0.006	0.004	24.546	0.006	0.006	0.000	0.000	0.000	0.000
19	A	421	SER	0	0.019	-0.020	27.129	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	422	LEU	0	-0.062	-0.025	28.795	0.007	0.007	0.000	0.000	0.000	0.000
21	A	423	ILE	0	-0.054	-0.025	32.362	0.005	0.005	0.000	0.000	0.000	0.000
22	A	424	GLN	0	-0.042	-0.031	34.709	0.006	0.006	0.000	0.000	0.000	0.000
23	A	425	GLU	-1	-0.837	-0.898	31.400	-0.042	-0.042	0.000	0.000	0.000	0.000
24	A	426	LEU	0	-0.056	-0.026	27.258	-0.003	-0.003	0.000	0.000	0.000	0.000
25	A	427	ASP	-1	-0.762	-0.884	30.281	-0.085	-0.085	0.000	0.000	0.000	0.000
26	A	428	ALA	0	0.032	0.008	29.007	-0.004	-0.004	0.000	0.000	0.000	0.000
27	A	429	LYS	1	0.837	0.932	23.933	0.224	0.224	0.000	0.000	0.000	0.000
28	A	430	LEU	0	0.022	0.003	22.311	0.001	0.001	0.000	0.000	0.000	0.000
29	A	431	THR	0	-0.012	0.008	19.195	0.005	0.005	0.000	0.000	0.000	0.000
30	A	432	LEU	0	0.009	-0.015	17.954	0.017	0.017	0.000	0.000	0.000	0.000
31	A	433	CYS	0	-0.027	-0.011	14.417	-0.080	-0.080	0.000	0.000	0.000	0.000
32	A	434	LEU	0	-0.003	0.005	14.421	0.065	0.065	0.000	0.000	0.000	0.000
33	A	435	THR	0	0.003	-0.004	12.413	-0.092	-0.092	0.000	0.000	0.000	0.000
34	A	436	LYS	1	0.839	0.909	11.412	0.394	0.394	0.000	0.000	0.000	0.000
35	A	437	ASN	0	-0.042	-0.023	12.410	-0.108	-0.108	0.000	0.000	0.000	0.000
36	A	438	GLY	0	0.064	0.035	14.369	0.069	0.069	0.000	0.000	0.000	0.000
37	A	439	SER	0	0.016	0.000	16.104	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	440	ILE	0	-0.016	0.016	18.100	0.034	0.034	0.000	0.000	0.000	0.000
39	A	441	VAL	0	-0.001	0.022	15.180	-0.052	-0.052	0.000	0.000	0.000	0.000
40	A	442	ASN	0	0.007	-0.013	15.821	0.108	0.108	0.000	0.000	0.000	0.000
41	A	443	GLY	0	0.017	0.014	16.995	-0.071	-0.071	0.000	0.000	0.000	0.000
42	A	444	ILE	0	-0.030	-0.021	19.108	0.029	0.029	0.000	0.000	0.000	0.000
43	A	445	VAL	0	-0.010	-0.002	19.997	-0.021	-0.021	0.000	0.000	0.000	0.000
44	A	446	SER	0	-0.057	-0.024	22.656	0.008	0.008	0.000	0.000	0.000	0.000
45	A	447	LEU	0	0.019	0.013	24.574	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	448	VAL	0	-0.003	-0.006	27.281	0.006	0.006	0.000	0.000	0.000	0.000
47	A	449	GLY	0	0.015	0.012	29.431	0.002	0.002	0.000	0.000	0.000	0.000
48	A	450	VAL	0	-0.047	-0.039	29.556	-0.005	-0.005	0.000	0.000	0.000	0.000
49	A	451	LYS	1	0.878	0.941	32.670	0.070	0.070	0.000	0.000	0.000	0.000
50	A	452	GLY	0	0.032	0.014	35.366	0.000	0.000	0.000	0.000	0.000	0.000
51	A	453	ASN	0	-0.001	-0.028	38.428	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	454	LEU	0	0.016	0.029	32.519	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	455	LEU	0	-0.032	-0.004	35.321	-0.009	-0.009	0.000	0.000	0.000	0.000
54	A	456	ASN	0	-0.087	-0.052	37.722	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	457	ILE	0	0.021	0.021	37.565	0.006	0.006	0.000	0.000	0.000	0.000
56	A	458	GLN	0	0.074	0.037	40.871	0.002	0.002	0.000	0.000	0.000	0.000
57	A	459	SER	0	0.028	0.002	43.838	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	460	THR	0	0.016	0.012	45.585	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	461	THR	0	-0.030	-0.016	39.063	0.001	0.001	0.000	0.000	0.000	0.000
60	A	462	THR	0	0.041	0.013	41.675	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	463	THR	0	-0.016	-0.011	35.829	-0.006	-0.006	0.000	0.000	0.000	0.000
62	A	464	VAL	0	0.013	0.021	32.505	0.006	0.006	0.000	0.000	0.000	0.000
63	A	465	GLY	0	0.003	-0.016	30.946	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	466	VAL	0	-0.005	0.012	26.008	0.006	0.006	0.000	0.000	0.000	0.000
65	A	467	HIS	0	-0.001	-0.020	26.840	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	468	LEU	0	-0.006	0.003	20.276	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	469	VAL	0	0.035	0.013	23.472	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	470	PHE	0	-0.001	-0.003	17.122	0.001	0.001	0.000	0.000	0.000	0.000
69	A	471	ASP	-1	-0.720	-0.862	19.620	0.142	0.142	0.000	0.000	0.000	0.000
70	A	472	GLU	-1	-0.871	-0.934	21.103	0.103	0.103	0.000	0.000	0.000	0.000
71	A	473	GLN	0	-0.055	-0.037	17.158	0.056	0.056	0.000	0.000	0.000	0.000
72	A	474	GLY	0	-0.007	-0.018	16.462	0.001	0.001	0.000	0.000	0.000	0.000
73	A	475	ARG	1	0.844	0.916	14.867	-0.261	-0.261	0.000	0.000	0.000	0.000
74	A	476	LEU	0	-0.023	-0.010	17.021	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	477	ILE	0	0.025	0.010	19.056	0.029	0.029	0.000	0.000	0.000	0.000
76	A	478	THR	0	0.012	0.020	20.503	-0.011	-0.011	0.000	0.000	0.000	0.000
77	A	479	SER	0	0.026	-0.001	23.275	0.011	0.011	0.000	0.000	0.000	0.000
78	A	480	THR	0	0.010	0.021	27.088	-0.007	-0.007	0.000	0.000	0.000	0.000
79	A	481	PRO	0	-0.015	-0.014	28.857	0.009	0.009	0.000	0.000	0.000	0.000
80	A	482	THR	0	-0.056	-0.043	22.865	-0.019	-0.019	0.000	0.000	0.000	0.000
81	A	483	ALA	0	0.000	0.000	25.641	0.006	0.006	0.000	0.000	0.000	0.000
82	A	484	LEU	0	-0.036	-0.013	19.512	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	485	VAL	0	0.022	0.014	23.516	0.017	0.017	0.000	0.000	0.000	0.000
84	A	486	PRO	0	-0.002	-0.017	22.606	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	487	GLN	0	0.019	0.015	21.345	0.022	0.022	0.000	0.000	0.000	0.000
86	A	488	ALA	0	-0.041	-0.014	20.396	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	489	SER	0	-0.009	-0.008	15.432	0.037	0.037	0.000	0.000	0.000	0.000
88	A	490	TRP	0	0.021	0.003	14.889	-0.071	-0.071	0.000	0.000	0.000	0.000
89	A	491	GLY	0	0.036	0.011	11.271	0.117	0.117	0.000	0.000	0.000	0.000
90	A	492	TYR	0	0.001	-0.007	5.812	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	493	ARG	1	0.898	0.964	7.904	1.478	1.478	0.000	0.000	0.000	0.000
92	A	494	GLN	0	0.070	0.034	6.194	-0.450	-0.450	0.000	0.000	0.000	0.000
93	A	495	GLY	0	0.026	0.017	7.590	0.325	0.325	0.000	0.000	0.000	0.000
94	A	496	GLN	0	0.023	0.001	9.865	-0.126	-0.126	0.000	0.000	0.000	0.000
95	A	497	SER	0	0.046	0.020	11.555	0.130	0.130	0.000	0.000	0.000	0.000
96	A	498	VAL	0	0.006	0.021	10.323	-0.213	-0.213	0.000	0.000	0.000	0.000
97	A	499	SER	0	-0.043	-0.032	6.626	0.290	0.290	0.000	0.000	0.000	0.000
98	A	500	THR	0	0.017	0.004	8.672	-0.061	-0.061	0.000	0.000	0.000	0.000
99	A	501	ASN	0	-0.061	-0.022	6.100	-0.357	-0.357	0.000	0.000	0.000	0.000
100	A	502	THR	0	0.016	0.007	9.147	-0.242	-0.242	0.000	0.000	0.000	0.000
101	A	503	VAL	0	0.001	-0.014	9.881	0.170	0.170	0.000	0.000	0.000	0.000
102	A	504	THR	0	0.002	0.001	9.442	-0.088	-0.088	0.000	0.000	0.000	0.000
103	A	505	ASN	0	0.025	0.025	8.792	0.058	0.058	0.000	0.000	0.000	0.000
104	A	506	GLY	0	0.098	0.048	12.071	-0.118	-0.118	0.000	0.000	0.000	0.000
105	A	507	LEU	0	0.004	0.017	14.217	-0.070	-0.070	0.000	0.000	0.000	0.000
106	A	508	GLY	0	-0.004	0.008	13.753	-0.018	-0.018	0.000	0.000	0.000	0.000
107	A	509	PHE	0	-0.025	-0.021	9.798	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	510	MET	0	-0.024	0.048	15.797	0.002	0.002	0.000	0.000	0.000	0.000
109	A	511	PRO	0	0.013	0.006	19.206	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	512	ASN	0	0.014	0.021	22.394	0.036	0.036	0.000	0.000	0.000	0.000
111	A	513	VAL	0	0.007	0.001	23.864	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	514	SER	0	-0.006	-0.004	26.646	0.009	0.009	0.000	0.000	0.000	0.000
113	A	515	ALA	0	-0.091	-0.041	26.408	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	516	TYR	0	0.018	0.002	24.303	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	517	PRO	0	0.057	0.031	28.702	0.003	0.003	0.000	0.000	0.000	0.000
116	A	518	ARG	1	0.911	0.955	25.705	-0.012	-0.012	0.000	0.000	0.000	0.000
117	A	519	PRO	0	-0.013	-0.005	31.301	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	520	ASN	0	-0.023	-0.013	33.736	0.003	0.003	0.000	0.000	0.000	0.000
119	A	521	ALA	0	0.064	0.052	32.710	-0.008	-0.008	0.000	0.000	0.000	0.000
120	A	522	SER	0	-0.004	-0.011	33.751	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	523	GLU	-1	-0.919	-0.946	34.728	-0.050	-0.050	0.000	0.000	0.000	0.000
122	A	524	ALA	0	-0.005	-0.003	34.415	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	525	LYS	1	0.885	0.953	30.833	0.054	0.054	0.000	0.000	0.000	0.000
124	A	526	SER	0	-0.035	-0.032	30.126	-0.009	-0.009	0.000	0.000	0.000	0.000
125	A	527	GLN	0	-0.010	-0.009	30.115	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	528	MET	0	-0.008	0.018	25.974	-0.010	-0.010	0.000	0.000	0.000	0.000
127	A	529	VAL	0	-0.022	-0.010	30.010	-0.004	-0.004	0.000	0.000	0.000	0.000
128	A	530	SER	0	-0.022	-0.002	31.009	-0.008	-0.008	0.000	0.000	0.000	0.000
129	A	531	LEU	0	0.004	-0.004	33.028	0.009	0.009	0.000	0.000	0.000	0.000
130	A	532	THR	0	-0.002	-0.008	30.733	-0.011	-0.011	0.000	0.000	0.000	0.000
131	A	533	TYR	0	0.043	0.026	33.455	0.009	0.009	0.000	0.000	0.000	0.000
132	A	534	LEU	0	0.034	0.027	34.004	-0.010	-0.010	0.000	0.000	0.000	0.000
133	A	535	GLN	0	-0.029	-0.043	34.226	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	536	GLY	0	-0.028	-0.002	33.548	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	537	ASP	-1	-0.826	-0.873	34.121	-0.119	-0.119	0.000	0.000	0.000	0.000
136	A	538	THR	0	0.041	-0.001	37.376	0.003	0.003	0.000	0.000	0.000	0.000
137	A	539	SER	0	-0.103	-0.071	39.260	0.007	0.007	0.000	0.000	0.000	0.000
138	A	540	LYS	1	0.823	0.905	39.495	0.115	0.115	0.000	0.000	0.000	0.000
139	A	541	PRO	0	-0.003	0.008	38.235	-0.007	-0.007	0.000	0.000	0.000	0.000
140	A	542	ILE	0	-0.021	-0.001	33.780	0.008	0.008	0.000	0.000	0.000	0.000
141	A	543	THR	0	-0.020	-0.016	35.811	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	544	MET	0	0.008	0.002	27.206	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	545	LYS	1	0.859	0.932	31.918	0.085	0.085	0.000	0.000	0.000	0.000
144	A	546	VAL	0	0.018	0.015	25.167	0.001	0.001	0.000	0.000	0.000	0.000
145	A	547	ALA	0	-0.022	-0.017	28.066	0.009	0.009	0.000	0.000	0.000	0.000
146	A	548	PHE	0	-0.005	-0.009	24.449	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	549	ASN	0	-0.008	-0.035	24.951	0.010	0.010	0.000	0.000	0.000	0.000
148	A	550	GLY	0	0.009	0.006	27.389	0.012	0.012	0.000	0.000	0.000	0.000
149	A	551	ILE	0	-0.002	0.011	28.217	0.005	0.005	0.000	0.000	0.000	0.000
150	A	552	THR	0	-0.044	-0.012	26.483	0.001	0.001	0.000	0.000	0.000	0.000
151	A	553	SER	0	0.028	0.028	27.771	0.003	0.003	0.000	0.000	0.000	0.000
152	A	554	LEU	0	0.027	-0.007	28.968	-0.006	-0.006	0.000	0.000	0.000	0.000
153	A	555	ASN	0	-0.025	-0.017	26.069	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	556	GLY	0	0.005	0.015	23.916	0.003	0.003	0.000	0.000	0.000	0.000
155	A	557	TYR	0	-0.034	-0.019	21.772	-0.013	-0.013	0.000	0.000	0.000	0.000
156	A	558	SER	0	-0.018	-0.035	23.388	0.002	0.002	0.000	0.000	0.000	0.000
157	A	559	LEU	0	0.009	0.026	19.906	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	560	THR	0	-0.011	-0.003	24.268	0.019	0.019	0.000	0.000	0.000	0.000
159	A	561	PHE	0	0.018	0.016	22.220	-0.009	-0.009	0.000	0.000	0.000	0.000
160	A	562	MET	0	0.008	0.018	28.268	0.007	0.007	0.000	0.000	0.000	0.000
161	A	563	TRP	0	0.036	0.009	26.746	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	564	SER	0	-0.013	-0.027	33.686	0.009	0.009	0.000	0.000	0.000	0.000
163	A	565	GLY	0	0.034	0.022	37.454	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	566	LEU	0	-0.013	-0.010	36.077	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	567	SER	0	-0.004	0.000	40.437	0.002	0.002	0.000	0.000	0.000	0.000
166	A	568	ASN	0	-0.029	-0.006	43.686	0.006	0.006	0.000	0.000	0.000	0.000
167	A	569	TYR	0	-0.068	-0.045	40.172	0.000	0.000	0.000	0.000	0.000	0.000
168	A	570	ILE	0	0.007	0.010	41.948	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	571	ASN	0	-0.010	0.005	43.890	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	572	GLN	0	0.014	0.014	39.713	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	573	PRO	0	0.044	0.038	35.397	0.004	0.004	0.000	0.000	0.000	0.000
172	A	574	PHE	0	0.014	0.005	30.707	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	575	SER	0	0.038	0.009	31.248	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	576	THR	0	0.022	0.021	27.890	0.008	0.008	0.000	0.000	0.000	0.000
175	A	577	PRO	0	0.051	0.024	28.623	-0.014	-0.014	0.000	0.000	0.000	0.000
176	A	578	SER	0	0.013	0.010	23.530	0.007	0.007	0.000	0.000	0.000	0.000
177	A	579	CYS	0	-0.043	-0.006	25.254	0.004	0.004	0.000	0.000	0.000	0.000
178	A	580	SER	0	0.017	0.006	23.275	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	581	PHE	0	-0.031	-0.024	20.742	0.030	0.030	0.000	0.000	0.000	0.000
180	A	582	SER	0	0.008	-0.008	21.521	-0.030	-0.030	0.000	0.000	0.000	0.000
181	A	583	TYR	0	-0.024	-0.029	18.300	0.018	0.018	0.000	0.000	0.000	0.000
182	A	584	ILE	0	0.045	0.017	20.921	-0.025	-0.025	0.000	0.000	0.000	0.000
183	A	585	THR	0	-0.004	-0.023	16.945	0.012	0.012	0.000	0.000	0.000	0.000
184	A	586	GLN	0	0.033	0.005	19.894	0.001	0.001	0.000	0.000	0.000	0.000
185	A	587	GLU	-1	-0.949	-0.968	15.992	0.067	0.067	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:403:THR)