FMO DATABASE

FMODB ID: V5141

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	OptHSide
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	-1869380.704569
FMO2-HF: Nuclear repulsion	1800012.015196
FMO2-HF: Total energy	-69368.689373
FMO2-MP2: Total energy	-69572.797644

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.
-2.966	1.485	0.72	-1.841	-3.33	0.012

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 : 0.002 / q_NPA : -0.030

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	0.876	0.925	3.474	-4.494	-2.220	0.051	-0.965	-1.360	0.004
4	A	403	LEU	0	-0.077	-0.026	2.774	-2.261	-0.211	0.671	-0.872	-1.849	0.008
5	A	404	THR	0	-0.009	-0.012	5.086	0.541	0.658	-0.001	-0.004	-0.112	0.000
6	A	405	LEU	0	0.002	0.031	7.712	-0.296	-0.296	0.000	0.000	0.000	0.000
7	A	406	TRP	0	0.036	0.007	10.654	0.074	0.074	0.000	0.000	0.000	0.000
8	A	407	THR	0	0.022	0.019	13.396	-0.049	-0.049	0.000	0.000	0.000	0.000
9	A	408	THR	0	-0.043	-0.020	13.553	-0.061	-0.061	0.000	0.000	0.000	0.000
10	A	409	PRO	0	-0.001	-0.020	13.023	0.041	0.041	0.000	0.000	0.000	0.000
11	A	410	ALA	0	-0.010	-0.004	15.662	0.011	0.011	0.000	0.000	0.000	0.000
12	A	411	PRO	0	-0.012	0.038	18.536	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	412	SER	0	0.006	0.003	20.397	-0.003	-0.003	0.000	0.000	0.000	0.000
14	A	413	PRO	0	-0.030	-0.032	23.658	0.013	0.013	0.000	0.000	0.000	0.000
15	A	414	ASN	0	0.019	0.026	20.654	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	415	CYS	0	-0.021	0.003	24.653	0.012	0.012	0.000	0.000	0.000	0.000
17	A	416	ARG	1	0.839	0.923	26.556	-0.111	-0.111	0.000	0.000	0.000	0.000
18	A	417	LEU	0	-0.019	-0.016	28.543	0.008	0.008	0.000	0.000	0.000	0.000
19	A	418	ASN	0	-0.058	-0.031	31.729	-0.004	-0.004	0.000	0.000	0.000	0.000
20	A	419	ALA	0	-0.048	-0.035	34.323	-0.006	-0.006	0.000	0.000	0.000	0.000
21	A	420	GLU	-1	-0.839	-0.923	30.651	0.107	0.107	0.000	0.000	0.000	0.000
22	A	421	LYS	1	0.864	0.923	26.543	-0.095	-0.095	0.000	0.000	0.000	0.000
23	A	422	ASP	-1	-0.709	-0.837	29.957	0.112	0.112	0.000	0.000	0.000	0.000
24	A	423	ALA	0	0.055	0.035	28.072	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	424	LYS	1	0.840	0.915	23.765	-0.117	-0.117	0.000	0.000	0.000	0.000
26	A	425	LEU	0	0.055	0.013	21.210	0.006	0.006	0.000	0.000	0.000	0.000
27	A	426	THR	0	-0.007	0.000	17.510	-0.017	-0.017	0.000	0.000	0.000	0.000
28	A	427	LEU	0	0.021	0.002	16.970	0.023	0.023	0.000	0.000	0.000	0.000
29	A	428	VAL	0	-0.013	-0.017	11.323	-0.037	-0.037	0.000	0.000	0.000	0.000
30	A	429	LEU	0	0.005	0.011	12.589	0.035	0.035	0.000	0.000	0.000	0.000
31	A	430	THR	0	0.025	0.002	6.464	-0.106	-0.106	0.000	0.000	0.000	0.000
32	A	431	LYS	1	0.793	0.882	7.746	-1.130	-1.130	0.000	0.000	0.000	0.000
33	A	432	CYS	0	-0.047	-0.014	7.202	0.898	0.898	0.000	0.000	0.000	0.000
34	A	433	GLY	0	0.032	0.007	9.138	-0.377	-0.377	0.000	0.000	0.000	0.000
35	A	434	SER	0	0.008	0.005	11.164	0.013	0.013	0.000	0.000	0.000	0.000
36	A	435	GLN	0	0.021	0.017	13.293	-0.116	-0.116	0.000	0.000	0.000	0.000
37	A	436	ILE	0	-0.030	0.010	11.787	0.217	0.217	0.000	0.000	0.000	0.000
38	A	437	LEU	0	-0.009	0.001	11.027	-0.162	-0.162	0.000	0.000	0.000	0.000
39	A	438	ALA	0	0.032	0.005	12.457	0.108	0.108	0.000	0.000	0.000	0.000
40	A	439	THR	0	-0.046	-0.026	14.726	-0.055	-0.055	0.000	0.000	0.000	0.000
41	A	440	VAL	0	0.021	0.012	16.841	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	441	SER	0	-0.018	-0.011	19.881	-0.003	-0.003	0.000	0.000	0.000	0.000
43	A	442	VAL	0	0.013	0.009	22.679	0.002	0.002	0.000	0.000	0.000	0.000
44	A	443	LEU	0	0.006	0.012	25.313	-0.005	-0.005	0.000	0.000	0.000	0.000
45	A	444	ALA	0	-0.002	0.002	27.735	-0.003	-0.003	0.000	0.000	0.000	0.000
46	A	445	VAL	0	-0.061	-0.043	28.846	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	446	LYS	1	0.854	0.925	31.719	-0.091	-0.091	0.000	0.000	0.000	0.000
48	A	447	GLY	0	0.010	-0.005	34.804	0.006	0.006	0.000	0.000	0.000	0.000
49	A	448	SER	0	0.013	0.015	37.587	0.001	0.001	0.000	0.000	0.000	0.000
50	A	449	LEU	0	0.027	0.009	33.271	0.001	0.001	0.000	0.000	0.000	0.000
51	A	450	ALA	0	-0.024	0.005	34.070	0.006	0.006	0.000	0.000	0.000	0.000
52	A	451	PRO	0	0.029	0.007	36.168	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	452	ILE	0	-0.019	-0.008	35.594	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	453	SER	0	-0.024	-0.009	39.011	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	454	GLY	0	0.004	-0.008	42.440	0.003	0.003	0.000	0.000	0.000	0.000
56	A	455	THR	0	0.018	-0.006	44.553	0.000	0.000	0.000	0.000	0.000	0.000
57	A	456	VAL	0	-0.005	0.012	38.175	0.003	0.003	0.000	0.000	0.000	0.000
58	A	457	GLN	0	0.006	-0.016	39.117	0.000	0.000	0.000	0.000	0.000	0.000
59	A	458	SER	0	0.039	0.028	35.690	0.004	0.004	0.000	0.000	0.000	0.000
60	A	459	ALA	0	-0.032	-0.007	32.379	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	460	HIS	0	0.005	-0.002	30.687	0.016	0.016	0.000	0.000	0.000	0.000
62	A	461	LEU	0	0.032	0.026	24.914	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	462	ILE	0	-0.039	-0.024	27.026	0.018	0.018	0.000	0.000	0.000	0.000
64	A	463	ILE	0	0.002	0.013	21.104	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	464	ARG	1	0.884	0.918	24.029	-0.150	-0.150	0.000	0.000	0.000	0.000
66	A	465	PHE	0	-0.006	-0.015	18.507	0.000	0.000	0.000	0.000	0.000	0.000
67	A	466	ASP	-1	-0.714	-0.850	21.186	0.205	0.205	0.000	0.000	0.000	0.000
68	A	467	GLU	-1	-0.887	-0.962	21.565	0.196	0.196	0.000	0.000	0.000	0.000
69	A	468	ASN	0	-0.089	-0.049	18.850	0.014	0.014	0.000	0.000	0.000	0.000
70	A	469	GLY	0	-0.022	-0.028	17.179	0.037	0.037	0.000	0.000	0.000	0.000
71	A	470	VAL	0	-0.010	-0.013	17.428	0.027	0.027	0.000	0.000	0.000	0.000
72	A	471	LEU	0	-0.044	-0.013	19.101	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	472	LEU	0	0.003	-0.011	21.341	-0.014	-0.014	0.000	0.000	0.000	0.000
74	A	473	ASN	0	-0.017	-0.017	24.882	-0.018	-0.018	0.000	0.000	0.000	0.000
75	A	474	ASN	0	-0.023	-0.007	25.213	0.012	0.012	0.000	0.000	0.000	0.000
76	A	475	SER	0	0.011	0.019	26.302	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	476	PHE	0	-0.015	-0.023	27.178	0.010	0.010	0.000	0.000	0.000	0.000
78	A	477	LEU	0	0.004	0.005	19.934	0.007	0.007	0.000	0.000	0.000	0.000
79	A	478	ASP	-1	-0.818	-0.897	23.463	0.095	0.095	0.000	0.000	0.000	0.000
80	A	479	PRO	0	0.024	0.006	20.447	0.011	0.011	0.000	0.000	0.000	0.000
81	A	480	GLU	-1	-0.948	-0.975	19.302	0.052	0.052	0.000	0.000	0.000	0.000
82	A	481	TYR	0	-0.045	-0.017	18.212	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	482	TRP	0	0.028	0.000	16.188	0.042	0.042	0.000	0.000	0.000	0.000
84	A	483	ASN	0	0.021	0.005	13.433	0.009	0.009	0.000	0.000	0.000	0.000
85	A	484	PHE	0	-0.045	-0.005	8.197	0.077	0.077	0.000	0.000	0.000	0.000
86	A	485	ARG	1	0.833	0.896	4.969	1.163	1.163	0.000	0.000	0.000	0.000
87	A	486	ASN	0	-0.093	-0.072	7.046	0.135	0.135	0.000	0.000	0.000	0.000
88	A	487	GLY	0	0.036	0.038	9.047	-0.009	-0.009	0.000	0.000	0.000	0.000
89	A	488	ASP	-1	-0.834	-0.894	10.160	0.096	0.096	0.000	0.000	0.000	0.000
90	A	489	LEU	0	0.020	-0.025	12.162	0.070	0.070	0.000	0.000	0.000	0.000
91	A	490	THR	0	-0.061	-0.041	13.499	0.033	0.033	0.000	0.000	0.000	0.000
92	A	491	GLU	-1	-0.829	-0.893	5.683	1.860	1.870	-0.001	0.000	-0.009	0.000
93	A	492	GLY	0	0.017	-0.002	7.903	0.483	0.483	0.000	0.000	0.000	0.000
94	A	493	ASN	0	-0.002	-0.002	9.346	-0.164	-0.164	0.000	0.000	0.000	0.000
95	A	494	ALA	0	0.050	0.020	11.623	0.083	0.083	0.000	0.000	0.000	0.000
96	A	495	VAL	0	0.087	0.052	13.607	0.028	0.028	0.000	0.000	0.000	0.000
97	A	496	GLY	0	-0.025	0.001	12.008	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	497	PHE	0	0.009	-0.011	7.783	0.106	0.106	0.000	0.000	0.000	0.000
99	A	498	MET	0	-0.038	0.032	13.564	-0.039	-0.039	0.000	0.000	0.000	0.000
100	A	499	PRO	0	0.002	-0.004	17.297	0.031	0.031	0.000	0.000	0.000	0.000
101	A	500	ASN	0	0.002	0.010	19.748	-0.073	-0.073	0.000	0.000	0.000	0.000
102	A	501	LEU	0	0.047	0.025	21.067	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	502	SER	0	-0.029	-0.020	24.179	-0.023	-0.023	0.000	0.000	0.000	0.000
104	A	503	ALA	0	-0.113	-0.059	23.443	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	504	TYR	0	-0.014	-0.013	21.021	0.007	0.007	0.000	0.000	0.000	0.000
106	A	505	PRO	0	0.032	0.015	26.042	0.006	0.006	0.000	0.000	0.000	0.000
107	A	506	LYS	1	0.865	0.955	26.748	-0.190	-0.190	0.000	0.000	0.000	0.000
108	A	507	SER	0	-0.076	-0.047	29.647	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	508	HIS	0	0.044	0.032	33.349	0.006	0.006	0.000	0.000	0.000	0.000
110	A	509	GLY	0	-0.018	0.000	36.088	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	510	LYS	1	0.985	0.993	34.403	-0.136	-0.136	0.000	0.000	0.000	0.000
112	A	511	THR	0	0.052	0.019	30.368	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	512	ALA	0	-0.016	-0.015	31.278	0.010	0.010	0.000	0.000	0.000	0.000
114	A	513	LYS	1	0.953	0.974	26.150	-0.249	-0.249	0.000	0.000	0.000	0.000
115	A	514	SER	0	0.026	0.018	26.481	0.021	0.021	0.000	0.000	0.000	0.000
116	A	515	ASN	0	-0.037	-0.005	26.630	0.006	0.006	0.000	0.000	0.000	0.000
117	A	516	ILE	0	-0.009	0.009	21.896	0.004	0.004	0.000	0.000	0.000	0.000
118	A	517	VAL	0	-0.007	-0.012	26.052	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	518	SER	0	-0.033	-0.003	26.558	-0.006	-0.006	0.000	0.000	0.000	0.000
120	A	519	GLN	0	0.033	0.026	28.557	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	520	VAL	0	-0.022	-0.001	25.834	0.018	0.018	0.000	0.000	0.000	0.000
122	A	521	TYR	0	0.003	-0.019	28.613	-0.012	-0.012	0.000	0.000	0.000	0.000
123	A	522	LEU	0	0.031	0.027	29.968	0.008	0.008	0.000	0.000	0.000	0.000
124	A	523	ASN	0	-0.061	-0.043	31.004	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	524	GLY	0	-0.022	-0.007	29.125	0.000	0.000	0.000	0.000	0.000	0.000
126	A	525	ASP	-1	-0.820	-0.885	29.789	0.125	0.125	0.000	0.000	0.000	0.000
127	A	526	LYS	1	0.972	0.970	33.104	-0.138	-0.138	0.000	0.000	0.000	0.000
128	A	527	THR	0	-0.112	-0.076	33.998	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	528	LYS	1	0.829	0.920	35.316	-0.117	-0.117	0.000	0.000	0.000	0.000
130	A	529	PRO	0	0.001	0.012	33.330	0.009	0.009	0.000	0.000	0.000	0.000
131	A	530	VAL	0	0.013	0.016	31.643	-0.012	-0.012	0.000	0.000	0.000	0.000
132	A	531	THR	0	-0.040	-0.023	31.365	0.015	0.015	0.000	0.000	0.000	0.000
133	A	532	LEU	0	-0.008	0.007	24.521	-0.005	-0.005	0.000	0.000	0.000	0.000
134	A	533	THR	0	0.002	-0.005	28.439	0.009	0.009	0.000	0.000	0.000	0.000
135	A	534	ILE	0	-0.006	-0.002	22.103	-0.007	-0.007	0.000	0.000	0.000	0.000
136	A	535	THR	0	-0.028	-0.028	25.833	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	536	LEU	0	-0.037	-0.009	21.326	0.007	0.007	0.000	0.000	0.000	0.000
138	A	537	ASN	0	-0.012	-0.045	22.784	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	538	GLY	0	0.000	0.012	25.954	-0.015	-0.015	0.000	0.000	0.000	0.000
140	A	539	THR	0	-0.070	-0.040	28.780	-0.008	-0.008	0.000	0.000	0.000	0.000
141	A	540	GLN	0	0.047	0.008	30.402	0.003	0.003	0.000	0.000	0.000	0.000
142	A	541	GLU	-1	-0.762	-0.824	30.307	0.162	0.162	0.000	0.000	0.000	0.000
143	A	542	THR	0	0.008	-0.001	34.008	-0.004	-0.004	0.000	0.000	0.000	0.000
144	A	543	GLY	0	0.000	0.002	37.664	0.001	0.001	0.000	0.000	0.000	0.000
145	A	544	ASP	-1	-0.885	-0.952	39.119	0.077	0.077	0.000	0.000	0.000	0.000
146	A	545	THR	0	-0.111	-0.040	33.488	0.001	0.001	0.000	0.000	0.000	0.000
147	A	546	THR	0	0.025	0.003	30.537	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	547	PRO	0	0.023	0.012	30.610	0.008	0.008	0.000	0.000	0.000	0.000
149	A	548	SER	0	-0.046	-0.027	25.910	0.007	0.007	0.000	0.000	0.000	0.000
150	A	549	ALA	0	-0.016	-0.005	23.535	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	550	TYR	0	0.001	-0.004	20.828	0.014	0.014	0.000	0.000	0.000	0.000
152	A	551	SER	0	-0.017	-0.031	23.442	-0.012	-0.012	0.000	0.000	0.000	0.000
153	A	552	MET	0	-0.011	0.016	18.057	0.019	0.019	0.000	0.000	0.000	0.000
154	A	553	SER	0	0.009	0.012	23.269	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	554	PHE	0	0.008	0.008	20.674	0.019	0.019	0.000	0.000	0.000	0.000
156	A	555	SER	0	0.007	-0.006	26.873	-0.023	-0.023	0.000	0.000	0.000	0.000
157	A	556	TRP	0	0.005	-0.006	25.545	0.006	0.006	0.000	0.000	0.000	0.000
158	A	557	ASP	-1	-0.795	-0.886	31.571	0.125	0.125	0.000	0.000	0.000	0.000
159	A	558	TRP	0	-0.039	-0.014	33.928	0.011	0.011	0.000	0.000	0.000	0.000
160	A	559	SER	0	-0.042	-0.048	37.141	-0.010	-0.010	0.000	0.000	0.000	0.000
161	A	560	GLY	0	-0.044	-0.017	40.464	0.002	0.002	0.000	0.000	0.000	0.000
162	A	561	HIS	0	-0.047	-0.007	39.293	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	562	ASN	0	0.011	-0.005	41.540	0.002	0.002	0.000	0.000	0.000	0.000
164	A	563	TYR	0	0.000	-0.036	36.465	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	564	ILE	0	-0.001	0.011	39.938	0.000	0.000	0.000	0.000	0.000	0.000
166	A	565	ASN	0	-0.052	-0.040	41.605	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	566	GLU	-1	-0.796	-0.867	36.591	0.106	0.106	0.000	0.000	0.000	0.000
168	A	567	ILE	0	0.010	-0.002	32.568	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	568	PHE	0	0.014	0.002	29.869	0.007	0.007	0.000	0.000	0.000	0.000
170	A	569	ALA	0	0.028	0.012	29.063	0.004	0.004	0.000	0.000	0.000	0.000
171	A	570	THR	0	-0.028	-0.020	25.769	-0.004	-0.004	0.000	0.000	0.000	0.000
172	A	571	SER	0	0.047	0.025	25.975	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	572	SER	0	-0.045	-0.021	20.406	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	573	TYR	0	-0.012	0.004	21.291	-0.010	-0.010	0.000	0.000	0.000	0.000
175	A	574	THR	0	0.002	-0.014	16.280	0.019	0.019	0.000	0.000	0.000	0.000
176	A	575	PHE	0	-0.004	0.007	17.823	-0.047	-0.047	0.000	0.000	0.000	0.000
177	A	576	SER	0	0.000	-0.013	16.041	0.077	0.077	0.000	0.000	0.000	0.000
178	A	577	TYR	0	-0.052	-0.035	16.081	-0.079	-0.079	0.000	0.000	0.000	0.000
179	A	578	ILE	0	0.001	-0.004	16.791	0.080	0.080	0.000	0.000	0.000	0.000
180	A	579	ALA	0	0.031	0.007	14.502	-0.035	-0.035	0.000	0.000	0.000	0.000
181	A	580	GLN	0	0.018	-0.010	16.511	-0.048	-0.048	0.000	0.000	0.000	0.000
182	A	581	GLU	-1	-0.884	-0.910	14.119	0.396	0.396	0.000	0.000	0.000	0.000

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