FMO DATABASE

FMODB ID: YZK22

Calculation Name: 4ATZ-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4ATZ

Chain ID: A

ChEMBL ID:

UniProt ID: P11818

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	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	182
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1869304.523224
FMO2-HF: Nuclear repulsion	1799937.179406
FMO2-HF: Total energy	-69367.343818
FMO2-MP2: Total energy	-69571.710465

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:400:ASN)

Summations of interaction energy for fragment #1(A:400:ASN)

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.
-0.659	3.288	0.458	-1.401	-3.004	0.004

Interaction energy analysis for fragmet #1(A:400:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.003 / q_NPA : -0.038

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	402	LYS	1	0.959	0.989	2.703	2.051	4.363	0.142	-0.933	-1.522	0.002
4	A	403	LEU	0	-0.077	-0.033	3.031	-0.563	0.949	0.317	-0.463	-1.366	0.002
5	A	404	THR	0	-0.030	-0.016	5.072	1.414	1.537	-0.001	-0.005	-0.116	0.000
6	A	405	LEU	0	0.005	0.029	7.690	-0.291	-0.291	0.000	0.000	0.000	0.000
7	A	406	TRP	0	0.035	0.000	10.160	0.269	0.269	0.000	0.000	0.000	0.000
8	A	407	THR	0	0.013	0.014	13.333	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	408	THR	0	-0.034	-0.011	13.444	0.014	0.014	0.000	0.000	0.000	0.000
10	A	409	PRO	0	-0.008	-0.026	13.051	0.006	0.006	0.000	0.000	0.000	0.000
11	A	410	ALA	0	-0.005	0.002	15.588	0.008	0.008	0.000	0.000	0.000	0.000
12	A	411	PRO	0	-0.051	0.020	18.438	-0.024	-0.024	0.000	0.000	0.000	0.000
13	A	412	SER	0	0.001	-0.006	20.294	0.018	0.018	0.000	0.000	0.000	0.000
14	A	413	PRO	0	-0.054	-0.052	23.554	-0.002	-0.002	0.000	0.000	0.000	0.000
15	A	414	ASN	0	0.028	0.035	20.580	-0.007	-0.007	0.000	0.000	0.000	0.000
16	A	415	CYS	0	-0.028	0.000	24.556	-0.013	-0.013	0.000	0.000	0.000	0.000
17	A	416	ARG	1	0.884	0.956	26.480	0.007	0.007	0.000	0.000	0.000	0.000
18	A	417	LEU	0	-0.020	-0.020	28.658	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	418	ASN	0	-0.062	-0.038	31.679	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	419	ALA	0	-0.068	-0.039	34.244	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	420	GLU	-1	-0.902	-0.967	30.859	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	421	LYS	1	0.883	0.940	26.713	0.014	0.014	0.000	0.000	0.000	0.000
23	A	422	ASP	-1	-0.721	-0.840	29.862	0.048	0.048	0.000	0.000	0.000	0.000
24	A	423	ALA	0	0.036	0.020	28.016	0.010	0.010	0.000	0.000	0.000	0.000
25	A	424	LYS	1	0.917	0.973	23.657	-0.144	-0.144	0.000	0.000	0.000	0.000
26	A	425	LEU	0	0.044	0.014	21.093	0.014	0.014	0.000	0.000	0.000	0.000
27	A	426	THR	0	0.005	0.010	17.289	-0.014	-0.014	0.000	0.000	0.000	0.000
28	A	427	LEU	0	0.017	0.001	16.874	0.022	0.022	0.000	0.000	0.000	0.000
29	A	428	VAL	0	-0.012	-0.017	11.296	-0.049	-0.049	0.000	0.000	0.000	0.000
30	A	429	LEU	0	0.007	0.009	12.553	0.084	0.084	0.000	0.000	0.000	0.000
31	A	430	THR	0	0.023	0.009	6.931	-0.058	-0.058	0.000	0.000	0.000	0.000
32	A	431	LYS	1	0.783	0.877	7.693	0.540	0.540	0.000	0.000	0.000	0.000
33	A	432	CYS	0	-0.042	-0.011	7.814	0.413	0.413	0.000	0.000	0.000	0.000
34	A	433	GLY	0	0.024	-0.001	9.071	-0.118	-0.118	0.000	0.000	0.000	0.000
35	A	434	SER	0	-0.012	-0.007	10.888	-0.032	-0.032	0.000	0.000	0.000	0.000
36	A	435	GLN	0	0.036	0.029	13.454	0.010	0.010	0.000	0.000	0.000	0.000
37	A	436	ILE	0	-0.029	0.009	11.816	0.039	0.039	0.000	0.000	0.000	0.000
38	A	437	LEU	0	-0.007	0.010	11.115	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	438	ALA	0	0.029	-0.005	12.797	0.041	0.041	0.000	0.000	0.000	0.000
40	A	439	THR	0	-0.063	-0.039	14.452	0.010	0.010	0.000	0.000	0.000	0.000
41	A	440	VAL	0	0.044	0.029	16.993	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	441	SER	0	-0.018	-0.008	19.939	0.011	0.011	0.000	0.000	0.000	0.000
43	A	442	VAL	0	0.018	0.006	22.655	-0.014	-0.014	0.000	0.000	0.000	0.000
44	A	443	LEU	0	0.003	0.013	25.284	0.009	0.009	0.000	0.000	0.000	0.000
45	A	444	ALA	0	0.002	-0.001	27.690	-0.010	-0.010	0.000	0.000	0.000	0.000
46	A	445	VAL	0	-0.059	-0.041	28.705	0.007	0.007	0.000	0.000	0.000	0.000
47	A	446	LYS	1	0.942	0.977	31.643	-0.037	-0.037	0.000	0.000	0.000	0.000
48	A	447	GLY	0	0.004	-0.007	34.733	-0.001	-0.001	0.000	0.000	0.000	0.000
49	A	448	SER	0	0.003	0.010	37.517	0.005	0.005	0.000	0.000	0.000	0.000
50	A	449	LEU	0	0.045	0.019	33.276	0.001	0.001	0.000	0.000	0.000	0.000
51	A	450	ALA	0	-0.028	0.003	34.044	0.010	0.010	0.000	0.000	0.000	0.000
52	A	451	PRO	0	0.029	0.005	36.111	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	452	ILE	0	-0.016	-0.004	35.551	-0.007	-0.007	0.000	0.000	0.000	0.000
54	A	453	SER	0	-0.028	-0.009	38.976	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	454	GLY	0	0.004	-0.013	42.401	-0.001	-0.001	0.000	0.000	0.000	0.000
56	A	455	THR	0	-0.005	-0.011	44.555	0.003	0.003	0.000	0.000	0.000	0.000
57	A	456	VAL	0	0.026	0.030	38.105	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	457	GLN	0	0.003	-0.019	39.158	0.006	0.006	0.000	0.000	0.000	0.000
59	A	458	SER	0	0.032	0.026	35.766	0.002	0.002	0.000	0.000	0.000	0.000
60	A	459	ALA	0	-0.019	-0.001	32.278	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	460	HIS	0	-0.004	-0.009	30.675	0.005	0.005	0.000	0.000	0.000	0.000
62	A	461	LEU	0	0.048	0.036	24.706	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	462	ILE	0	-0.046	-0.031	26.999	0.005	0.005	0.000	0.000	0.000	0.000
64	A	463	ILE	0	0.003	0.019	21.009	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	464	ARG	1	0.915	0.939	24.021	0.055	0.055	0.000	0.000	0.000	0.000
66	A	465	PHE	0	0.009	-0.006	18.517	0.000	0.000	0.000	0.000	0.000	0.000
67	A	466	ASP	-1	-0.729	-0.867	21.179	-0.258	-0.258	0.000	0.000	0.000	0.000
68	A	467	GLU	-1	-0.897	-0.973	21.578	-0.236	-0.236	0.000	0.000	0.000	0.000
69	A	468	ASN	0	-0.055	-0.023	18.305	-0.041	-0.041	0.000	0.000	0.000	0.000
70	A	469	GLY	0	-0.033	-0.033	17.190	-0.060	-0.060	0.000	0.000	0.000	0.000
71	A	470	VAL	0	-0.024	-0.011	17.225	-0.011	-0.011	0.000	0.000	0.000	0.000
72	A	471	LEU	0	-0.045	-0.012	19.023	0.033	0.033	0.000	0.000	0.000	0.000
73	A	472	LEU	0	-0.003	-0.017	21.348	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	473	ASN	0	0.012	-0.006	24.887	0.010	0.010	0.000	0.000	0.000	0.000
75	A	474	ASN	0	-0.042	-0.023	25.173	0.003	0.003	0.000	0.000	0.000	0.000
76	A	475	SER	0	0.020	0.029	26.201	0.016	0.016	0.000	0.000	0.000	0.000
77	A	476	PHE	0	-0.038	-0.036	27.177	-0.005	-0.005	0.000	0.000	0.000	0.000
78	A	477	LEU	0	0.008	0.005	19.847	0.021	0.021	0.000	0.000	0.000	0.000
79	A	478	ASP	-1	-0.843	-0.931	23.526	-0.057	-0.057	0.000	0.000	0.000	0.000
80	A	479	PRO	0	0.029	0.003	20.420	0.003	0.003	0.000	0.000	0.000	0.000
81	A	480	GLU	-1	-0.951	-0.956	19.175	-0.092	-0.092	0.000	0.000	0.000	0.000
82	A	481	TYR	0	-0.057	-0.029	18.106	0.020	0.020	0.000	0.000	0.000	0.000
83	A	482	TRP	0	0.011	-0.011	16.003	0.044	0.044	0.000	0.000	0.000	0.000
84	A	483	ASN	0	0.038	0.023	12.938	-0.126	-0.126	0.000	0.000	0.000	0.000
85	A	484	PHE	0	-0.030	-0.017	7.983	0.057	0.057	0.000	0.000	0.000	0.000
86	A	485	ARG	1	0.919	0.957	5.605	-0.586	-0.586	0.000	0.000	0.000	0.000
87	A	486	ASN	0	-0.098	-0.060	7.295	-0.206	-0.206	0.000	0.000	0.000	0.000
88	A	487	GLY	0	0.086	0.062	9.142	-0.024	-0.024	0.000	0.000	0.000	0.000
89	A	488	ASP	-1	-0.919	-0.959	9.851	-0.450	-0.450	0.000	0.000	0.000	0.000
90	A	489	LEU	0	0.007	-0.028	11.365	-0.126	-0.126	0.000	0.000	0.000	0.000
91	A	490	THR	0	-0.032	-0.014	12.546	-0.018	-0.018	0.000	0.000	0.000	0.000
92	A	491	GLU	-1	-0.869	-0.919	5.588	-2.055	-2.055	0.000	0.000	0.000	0.000
93	A	492	GLY	0	-0.010	-0.022	6.926	-0.637	-0.637	0.000	0.000	0.000	0.000
94	A	493	ASN	0	0.008	0.005	8.662	0.331	0.331	0.000	0.000	0.000	0.000
95	A	494	ALA	0	0.060	0.021	11.640	-0.029	-0.029	0.000	0.000	0.000	0.000
96	A	495	VAL	0	0.080	0.050	13.622	0.076	0.076	0.000	0.000	0.000	0.000
97	A	496	GLY	0	-0.046	-0.010	12.016	0.059	0.059	0.000	0.000	0.000	0.000
98	A	497	PHE	0	0.034	0.001	7.787	0.097	0.097	0.000	0.000	0.000	0.000
99	A	498	MET	0	-0.048	0.027	13.558	0.115	0.115	0.000	0.000	0.000	0.000
100	A	499	PRO	0	0.006	-0.004	17.293	0.003	0.003	0.000	0.000	0.000	0.000
101	A	500	ASN	0	0.041	0.036	19.844	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	501	LEU	0	0.044	0.030	21.059	0.028	0.028	0.000	0.000	0.000	0.000
103	A	502	SER	0	-0.050	-0.038	24.245	0.017	0.017	0.000	0.000	0.000	0.000
104	A	503	ALA	0	-0.095	-0.047	23.521	0.020	0.020	0.000	0.000	0.000	0.000
105	A	504	TYR	0	-0.015	-0.014	21.035	0.027	0.027	0.000	0.000	0.000	0.000
106	A	505	PRO	0	0.031	0.014	26.033	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	506	LYS	1	0.848	0.946	26.641	0.100	0.100	0.000	0.000	0.000	0.000
108	A	507	SER	0	-0.079	-0.051	29.644	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	508	HIS	0	0.037	0.028	33.345	0.001	0.001	0.000	0.000	0.000	0.000
110	A	509	GLY	0	-0.020	-0.001	36.078	0.006	0.006	0.000	0.000	0.000	0.000
111	A	510	LYS	1	0.984	0.996	34.391	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	511	THR	0	0.065	0.018	30.742	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	512	ALA	0	-0.019	-0.012	31.515	0.004	0.004	0.000	0.000	0.000	0.000
114	A	513	LYS	1	0.955	0.968	26.739	0.009	0.009	0.000	0.000	0.000	0.000
115	A	514	SER	0	0.029	0.029	26.699	0.007	0.007	0.000	0.000	0.000	0.000
116	A	515	ASN	0	-0.042	-0.009	26.862	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	516	ILE	0	-0.011	0.008	22.178	0.008	0.008	0.000	0.000	0.000	0.000
118	A	517	VAL	0	0.002	-0.005	26.453	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	518	SER	0	-0.037	-0.009	26.765	0.004	0.004	0.000	0.000	0.000	0.000
120	A	519	GLN	0	0.041	0.024	28.804	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	520	VAL	0	-0.023	0.000	25.841	0.021	0.021	0.000	0.000	0.000	0.000
122	A	521	TYR	0	0.002	-0.010	28.718	-0.010	-0.010	0.000	0.000	0.000	0.000
123	A	522	LEU	0	0.032	0.018	29.966	0.012	0.012	0.000	0.000	0.000	0.000
124	A	523	ASN	0	-0.047	-0.037	31.043	0.001	0.001	0.000	0.000	0.000	0.000
125	A	524	GLY	0	-0.039	-0.017	29.062	0.009	0.009	0.000	0.000	0.000	0.000
126	A	525	ASP	-1	-0.853	-0.913	29.703	0.154	0.154	0.000	0.000	0.000	0.000
127	A	526	LYS	1	0.977	0.977	33.187	-0.161	-0.161	0.000	0.000	0.000	0.000
128	A	527	THR	0	-0.115	-0.065	33.964	-0.009	-0.009	0.000	0.000	0.000	0.000
129	A	528	LYS	1	0.843	0.911	35.172	-0.130	-0.130	0.000	0.000	0.000	0.000
130	A	529	PRO	0	0.003	0.018	33.407	0.008	0.008	0.000	0.000	0.000	0.000
131	A	530	VAL	0	0.013	0.017	31.653	-0.013	-0.013	0.000	0.000	0.000	0.000
132	A	531	THR	0	-0.031	-0.021	31.529	0.015	0.015	0.000	0.000	0.000	0.000
133	A	532	LEU	0	-0.012	0.005	24.583	-0.007	-0.007	0.000	0.000	0.000	0.000
134	A	533	THR	0	-0.012	-0.016	28.730	0.008	0.008	0.000	0.000	0.000	0.000
135	A	534	ILE	0	0.013	0.007	22.500	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	535	THR	0	-0.030	-0.026	26.221	0.001	0.001	0.000	0.000	0.000	0.000
137	A	536	LEU	0	-0.035	-0.006	21.364	-0.009	-0.009	0.000	0.000	0.000	0.000
138	A	537	ASN	0	-0.015	-0.048	22.764	-0.007	-0.007	0.000	0.000	0.000	0.000
139	A	538	GLY	0	-0.007	0.006	25.944	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	539	THR	0	-0.056	-0.014	28.640	0.004	0.004	0.000	0.000	0.000	0.000
141	A	540	GLN	0	0.047	0.004	30.398	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	541	GLU	-1	-0.776	-0.847	29.848	-0.073	-0.073	0.000	0.000	0.000	0.000
143	A	542	THR	0	-0.002	-0.002	34.010	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	543	GLY	0	-0.006	-0.008	37.668	0.002	0.002	0.000	0.000	0.000	0.000
145	A	544	ASP	-1	-0.871	-0.946	39.082	-0.060	-0.060	0.000	0.000	0.000	0.000
146	A	545	THR	0	-0.120	-0.041	33.402	0.000	0.000	0.000	0.000	0.000	0.000
147	A	546	THR	0	0.021	0.004	30.448	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	547	PRO	0	0.027	0.012	30.557	0.005	0.005	0.000	0.000	0.000	0.000
149	A	548	SER	0	-0.063	-0.051	25.895	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	549	ALA	0	-0.009	-0.002	23.539	0.009	0.009	0.000	0.000	0.000	0.000
151	A	550	TYR	0	0.003	0.008	20.958	0.006	0.006	0.000	0.000	0.000	0.000
152	A	551	SER	0	-0.038	-0.044	23.442	0.004	0.004	0.000	0.000	0.000	0.000
153	A	552	MET	0	0.011	0.026	17.998	0.016	0.016	0.000	0.000	0.000	0.000
154	A	553	SER	0	-0.012	0.001	23.253	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	554	PHE	0	0.049	0.029	20.891	0.016	0.016	0.000	0.000	0.000	0.000
156	A	555	SER	0	0.012	-0.003	27.021	-0.014	-0.014	0.000	0.000	0.000	0.000
157	A	556	TRP	0	-0.004	-0.009	25.613	0.004	0.004	0.000	0.000	0.000	0.000
158	A	557	ASP	-1	-0.808	-0.888	31.789	0.056	0.056	0.000	0.000	0.000	0.000
159	A	558	TRP	0	-0.043	-0.018	33.818	0.012	0.012	0.000	0.000	0.000	0.000
160	A	559	SER	0	-0.032	-0.044	37.326	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	560	GLY	0	-0.057	-0.031	40.681	0.002	0.002	0.000	0.000	0.000	0.000
162	A	561	HIS	0	-0.036	0.003	39.101	0.001	0.001	0.000	0.000	0.000	0.000
163	A	562	ASN	0	0.001	-0.018	41.652	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	563	TYR	0	0.015	-0.025	36.526	0.003	0.003	0.000	0.000	0.000	0.000
165	A	564	ILE	0	0.003	0.012	39.921	0.002	0.002	0.000	0.000	0.000	0.000
166	A	565	ASN	0	-0.045	-0.034	41.562	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	566	GLU	-1	-0.798	-0.859	36.543	0.117	0.117	0.000	0.000	0.000	0.000
168	A	567	ILE	0	0.007	-0.003	32.454	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	568	PHE	0	0.014	0.004	30.043	0.009	0.009	0.000	0.000	0.000	0.000
170	A	569	ALA	0	0.025	0.011	29.027	0.000	0.000	0.000	0.000	0.000	0.000
171	A	570	THR	0	-0.025	-0.017	25.713	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	571	SER	0	0.048	0.026	25.959	0.007	0.007	0.000	0.000	0.000	0.000
173	A	572	SER	0	-0.055	-0.021	20.343	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	573	TYR	0	-0.015	0.000	21.396	0.008	0.008	0.000	0.000	0.000	0.000
175	A	574	THR	0	0.001	-0.005	16.746	0.040	0.040	0.000	0.000	0.000	0.000
176	A	575	PHE	0	-0.004	0.000	18.077	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	576	SER	0	-0.005	-0.017	16.495	0.059	0.059	0.000	0.000	0.000	0.000
178	A	577	TYR	0	-0.052	-0.034	16.037	-0.009	-0.009	0.000	0.000	0.000	0.000
179	A	578	ILE	0	0.008	-0.003	17.277	0.012	0.012	0.000	0.000	0.000	0.000
180	A	579	ALA	0	0.030	0.004	14.440	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	580	GLN	0	0.039	0.007	16.499	0.040	0.040	0.000	0.000	0.000	0.000
182	A	581	GLU	-1	-0.922	-0.938	13.953	-0.390	-0.390	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:400:ASN)