FMO DATABASE

FMODB ID: 17GQZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1870446.519395
FMO2-HF: Nuclear repulsion	1801076.850208
FMO2-HF: Total energy	-69369.669187
FMO2-MP2: Total energy	-69573.491187

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.
-6.964	-1.904	0.846	-2.173	-3.732	0.013

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 : -0.020 / q_NPA : -0.029

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	0.856	0.921	3.479	-6.074	-3.384	0.087	-1.189	-1.588	0.004
4	A	403	LEU	0	-0.055	-0.020	2.717	-3.146	-1.021	0.761	-0.974	-1.912	0.009
5	A	404	THR	0	-0.041	-0.029	5.345	-0.095	0.025	-0.001	-0.004	-0.114	0.000
6	A	405	LEU	0	-0.011	0.021	7.761	-0.290	-0.290	0.000	0.000	0.000	0.000
7	A	406	TRP	0	0.017	-0.010	11.052	0.059	0.059	0.000	0.000	0.000	0.000
8	A	407	THR	0	0.032	0.017	13.694	-0.057	-0.057	0.000	0.000	0.000	0.000
9	A	408	THR	0	-0.051	-0.012	14.101	-0.105	-0.105	0.000	0.000	0.000	0.000
10	A	409	PRO	0	0.023	-0.008	13.776	-0.003	-0.003	0.000	0.000	0.000	0.000
11	A	410	ALA	0	-0.023	-0.009	16.449	-0.028	-0.028	0.000	0.000	0.000	0.000
12	A	411	PRO	0	0.004	0.041	19.121	-0.041	-0.041	0.000	0.000	0.000	0.000
13	A	412	SER	0	0.019	0.008	20.976	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	413	PRO	0	-0.050	-0.045	24.294	0.020	0.020	0.000	0.000	0.000	0.000
15	A	414	ASN	0	0.009	0.016	21.239	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	415	CYS	0	-0.028	0.001	24.936	0.015	0.015	0.000	0.000	0.000	0.000
17	A	416	ARG	1	0.823	0.893	26.855	-0.194	-0.194	0.000	0.000	0.000	0.000
18	A	417	LEU	0	-0.017	-0.004	28.659	0.007	0.007	0.000	0.000	0.000	0.000
19	A	418	ASN	0	-0.042	-0.025	32.058	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	419	ALA	0	-0.048	-0.029	34.950	-0.007	-0.007	0.000	0.000	0.000	0.000
21	A	420	GLU	-1	-0.825	-0.907	30.940	0.208	0.208	0.000	0.000	0.000	0.000
22	A	421	LYS	1	0.885	0.941	26.629	-0.233	-0.233	0.000	0.000	0.000	0.000
23	A	422	ASP	-1	-0.757	-0.863	30.509	0.189	0.189	0.000	0.000	0.000	0.000
24	A	423	ALA	0	0.060	0.023	28.427	-0.007	-0.007	0.000	0.000	0.000	0.000
25	A	424	LYS	1	0.869	0.936	24.451	-0.249	-0.249	0.000	0.000	0.000	0.000
26	A	425	LEU	0	0.045	0.012	21.208	-0.005	-0.005	0.000	0.000	0.000	0.000
27	A	426	THR	0	-0.022	0.000	17.953	0.000	0.000	0.000	0.000	0.000	0.000
28	A	427	LEU	0	0.009	-0.010	16.828	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	428	VAL	0	-0.006	-0.005	11.243	0.030	0.030	0.000	0.000	0.000	0.000
30	A	429	LEU	0	0.013	0.016	12.343	-0.077	-0.077	0.000	0.000	0.000	0.000
31	A	430	THR	0	0.019	-0.007	6.388	-0.019	-0.019	0.000	0.000	0.000	0.000
32	A	431	LYS	1	0.823	0.900	7.917	-1.327	-1.327	0.000	0.000	0.000	0.000
33	A	432	CYS	0	-0.041	-0.004	7.728	0.331	0.331	0.000	0.000	0.000	0.000
34	A	433	GLY	0	0.015	0.000	9.280	-0.336	-0.336	0.000	0.000	0.000	0.000
35	A	434	SER	0	0.007	0.003	10.896	0.066	0.066	0.000	0.000	0.000	0.000
36	A	435	GLN	0	0.014	0.012	13.600	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	436	ILE	0	-0.045	0.000	11.991	0.185	0.185	0.000	0.000	0.000	0.000
38	A	437	LEU	0	0.000	0.003	10.957	-0.184	-0.184	0.000	0.000	0.000	0.000
39	A	438	ALA	0	0.010	0.003	12.378	0.179	0.179	0.000	0.000	0.000	0.000
40	A	439	THR	0	-0.033	-0.024	14.295	-0.095	-0.095	0.000	0.000	0.000	0.000
41	A	440	VAL	0	-0.006	-0.006	16.703	0.032	0.032	0.000	0.000	0.000	0.000
42	A	441	SER	0	0.007	0.000	19.600	-0.017	-0.017	0.000	0.000	0.000	0.000
43	A	442	VAL	0	0.006	0.009	22.727	0.015	0.015	0.000	0.000	0.000	0.000
44	A	443	LEU	0	0.023	0.013	25.567	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	444	ALA	0	0.005	0.011	28.050	0.002	0.002	0.000	0.000	0.000	0.000
46	A	445	VAL	0	-0.049	-0.038	29.548	-0.005	-0.005	0.000	0.000	0.000	0.000
47	A	446	LYS	1	0.833	0.910	32.497	-0.178	-0.178	0.000	0.000	0.000	0.000
48	A	447	GLY	0	0.027	0.014	35.634	0.007	0.007	0.000	0.000	0.000	0.000
49	A	448	SER	0	0.009	0.003	38.332	0.002	0.002	0.000	0.000	0.000	0.000
50	A	449	LEU	0	0.036	0.024	33.385	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	450	ALA	0	-0.007	0.013	34.284	0.008	0.008	0.000	0.000	0.000	0.000
52	A	451	PRO	0	0.007	-0.007	36.396	-0.004	-0.004	0.000	0.000	0.000	0.000
53	A	452	ILE	0	-0.012	0.003	35.361	0.000	0.000	0.000	0.000	0.000	0.000
54	A	453	SER	0	-0.045	-0.025	38.969	-0.009	-0.009	0.000	0.000	0.000	0.000
55	A	454	GLY	0	0.016	-0.008	42.432	0.002	0.002	0.000	0.000	0.000	0.000
56	A	455	THR	0	0.022	0.007	44.522	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	456	VAL	0	-0.027	-0.004	38.131	0.002	0.002	0.000	0.000	0.000	0.000
58	A	457	GLN	0	0.037	0.002	39.094	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	458	SER	0	0.009	0.013	35.515	0.004	0.004	0.000	0.000	0.000	0.000
60	A	459	ALA	0	-0.013	0.000	32.187	-0.005	-0.005	0.000	0.000	0.000	0.000
61	A	460	HIS	0	-0.013	-0.010	30.491	0.017	0.017	0.000	0.000	0.000	0.000
62	A	461	LEU	0	0.043	0.024	24.758	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	462	ILE	0	-0.038	-0.026	27.301	0.013	0.013	0.000	0.000	0.000	0.000
64	A	463	ILE	0	0.020	0.030	21.106	-0.013	-0.013	0.000	0.000	0.000	0.000
65	A	464	ARG	1	0.869	0.910	24.578	-0.243	-0.243	0.000	0.000	0.000	0.000
66	A	465	PHE	0	0.007	-0.001	19.168	0.012	0.012	0.000	0.000	0.000	0.000
67	A	466	ASP	-1	-0.725	-0.855	21.134	0.335	0.335	0.000	0.000	0.000	0.000
68	A	467	GLU	-1	-0.869	-0.957	21.912	0.293	0.293	0.000	0.000	0.000	0.000
69	A	468	ASN	0	-0.075	-0.058	18.908	0.015	0.015	0.000	0.000	0.000	0.000
70	A	469	GLY	0	-0.013	-0.021	17.277	0.065	0.065	0.000	0.000	0.000	0.000
71	A	470	VAL	0	-0.009	-0.009	17.824	0.054	0.054	0.000	0.000	0.000	0.000
72	A	471	LEU	0	-0.041	-0.021	19.333	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	472	LEU	0	-0.025	-0.014	21.804	-0.019	-0.019	0.000	0.000	0.000	0.000
74	A	473	ASN	0	-0.013	-0.024	25.269	-0.027	-0.027	0.000	0.000	0.000	0.000
75	A	474	ASN	0	0.003	0.006	25.283	0.014	0.014	0.000	0.000	0.000	0.000
76	A	475	SER	0	0.012	0.020	26.302	-0.006	-0.006	0.000	0.000	0.000	0.000
77	A	476	PHE	0	-0.011	-0.014	27.198	0.015	0.015	0.000	0.000	0.000	0.000
78	A	477	LEU	0	-0.023	-0.022	20.345	0.009	0.009	0.000	0.000	0.000	0.000
79	A	478	ASP	-1	-0.776	-0.876	23.299	0.259	0.259	0.000	0.000	0.000	0.000
80	A	479	PRO	0	0.014	0.002	20.195	0.030	0.030	0.000	0.000	0.000	0.000
81	A	480	GLU	-1	-0.955	-0.971	19.073	0.240	0.240	0.000	0.000	0.000	0.000
82	A	481	TYR	0	-0.049	-0.030	18.829	-0.007	-0.007	0.000	0.000	0.000	0.000
83	A	482	TRP	0	0.017	-0.005	16.191	0.047	0.047	0.000	0.000	0.000	0.000
84	A	483	ASN	0	0.026	0.012	13.418	0.002	0.002	0.000	0.000	0.000	0.000
85	A	484	PHE	0	0.025	0.022	8.480	0.126	0.126	0.000	0.000	0.000	0.000
86	A	485	ARG	1	0.784	0.881	4.562	-0.663	-0.538	-0.001	-0.006	-0.118	0.000
87	A	486	ASN	0	-0.090	-0.068	7.123	0.124	0.124	0.000	0.000	0.000	0.000
88	A	487	GLY	0	0.028	0.032	9.116	-0.093	-0.093	0.000	0.000	0.000	0.000
89	A	488	ASP	-1	-0.820	-0.883	9.766	0.432	0.432	0.000	0.000	0.000	0.000
90	A	489	LEU	0	0.009	-0.015	11.880	0.124	0.124	0.000	0.000	0.000	0.000
91	A	490	THR	0	-0.038	-0.044	13.135	0.004	0.004	0.000	0.000	0.000	0.000
92	A	491	GLU	-1	-0.838	-0.891	5.249	2.951	2.951	0.000	0.000	0.000	0.000
93	A	492	GLY	0	0.027	0.000	7.689	0.608	0.608	0.000	0.000	0.000	0.000
94	A	493	ASN	0	-0.012	-0.008	9.299	-0.248	-0.248	0.000	0.000	0.000	0.000
95	A	494	ALA	0	0.069	0.037	11.788	0.078	0.078	0.000	0.000	0.000	0.000
96	A	495	VAL	0	0.076	0.046	13.878	0.008	0.008	0.000	0.000	0.000	0.000
97	A	496	GLY	0	-0.019	0.001	11.903	-0.032	-0.032	0.000	0.000	0.000	0.000
98	A	497	PHE	0	0.002	-0.020	8.126	0.065	0.065	0.000	0.000	0.000	0.000
99	A	498	MET	0	-0.022	0.048	13.843	-0.055	-0.055	0.000	0.000	0.000	0.000
100	A	499	PRO	0	0.007	-0.002	17.648	0.011	0.011	0.000	0.000	0.000	0.000
101	A	500	ASN	0	0.000	0.022	19.722	-0.073	-0.073	0.000	0.000	0.000	0.000
102	A	501	LEU	0	0.050	0.019	21.301	-0.022	-0.022	0.000	0.000	0.000	0.000
103	A	502	SER	0	-0.073	-0.036	24.066	-0.027	-0.027	0.000	0.000	0.000	0.000
104	A	503	ALA	0	-0.074	-0.044	23.207	-0.019	-0.019	0.000	0.000	0.000	0.000
105	A	504	TYR	0	-0.010	-0.014	20.899	-0.002	-0.002	0.000	0.000	0.000	0.000
106	A	505	PRO	0	0.045	0.020	26.274	0.011	0.011	0.000	0.000	0.000	0.000
107	A	506	LYS	1	0.843	0.948	26.748	-0.258	-0.258	0.000	0.000	0.000	0.000
108	A	507	SER	0	-0.069	-0.029	29.669	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	508	HIS	0	0.060	0.029	33.479	0.011	0.011	0.000	0.000	0.000	0.000
110	A	509	GLY	0	-0.012	0.003	35.799	-0.005	-0.005	0.000	0.000	0.000	0.000
111	A	510	LYS	1	0.970	0.968	34.203	-0.154	-0.154	0.000	0.000	0.000	0.000
112	A	511	THR	0	0.019	0.025	30.389	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	512	ALA	0	0.009	-0.003	31.104	0.014	0.014	0.000	0.000	0.000	0.000
114	A	513	LYS	1	0.930	0.967	26.353	-0.229	-0.229	0.000	0.000	0.000	0.000
115	A	514	SER	0	0.000	0.008	26.588	0.018	0.018	0.000	0.000	0.000	0.000
116	A	515	ASN	0	-0.032	-0.008	26.873	0.015	0.015	0.000	0.000	0.000	0.000
117	A	516	ILE	0	-0.003	0.008	21.813	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	517	VAL	0	-0.001	0.000	25.978	0.006	0.006	0.000	0.000	0.000	0.000
119	A	518	SER	0	-0.006	0.003	26.452	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	519	GLN	0	0.002	0.007	28.616	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	520	VAL	0	-0.025	0.001	25.659	0.021	0.021	0.000	0.000	0.000	0.000
122	A	521	TYR	0	-0.002	-0.019	28.432	-0.016	-0.016	0.000	0.000	0.000	0.000
123	A	522	LEU	0	0.048	0.034	29.828	0.014	0.014	0.000	0.000	0.000	0.000
124	A	523	ASN	0	-0.053	-0.039	30.786	-0.005	-0.005	0.000	0.000	0.000	0.000
125	A	524	GLY	0	-0.022	-0.009	29.165	0.000	0.000	0.000	0.000	0.000	0.000
126	A	525	ASP	-1	-0.821	-0.878	29.836	0.140	0.140	0.000	0.000	0.000	0.000
127	A	526	LYS	1	0.967	0.967	32.916	-0.143	-0.143	0.000	0.000	0.000	0.000
128	A	527	THR	0	-0.116	-0.082	34.020	-0.005	-0.005	0.000	0.000	0.000	0.000
129	A	528	LYS	1	0.819	0.912	35.305	-0.144	-0.144	0.000	0.000	0.000	0.000
130	A	529	PRO	0	0.001	0.013	33.351	0.013	0.013	0.000	0.000	0.000	0.000
131	A	530	VAL	0	0.000	0.009	31.218	-0.010	-0.010	0.000	0.000	0.000	0.000
132	A	531	THR	0	-0.011	-0.004	31.082	0.013	0.013	0.000	0.000	0.000	0.000
133	A	532	LEU	0	-0.029	-0.018	24.453	0.002	0.002	0.000	0.000	0.000	0.000
134	A	533	THR	0	0.007	0.004	28.239	0.003	0.003	0.000	0.000	0.000	0.000
135	A	534	ILE	0	-0.004	0.003	22.039	0.001	0.001	0.000	0.000	0.000	0.000
136	A	535	THR	0	-0.030	-0.033	25.758	-0.015	-0.015	0.000	0.000	0.000	0.000
137	A	536	LEU	0	-0.016	-0.007	21.200	0.023	0.023	0.000	0.000	0.000	0.000
138	A	537	ASN	0	0.009	-0.034	22.978	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	538	GLY	0	0.003	0.019	26.111	-0.022	-0.022	0.000	0.000	0.000	0.000
140	A	539	THR	0	-0.082	-0.061	29.146	-0.005	-0.005	0.000	0.000	0.000	0.000
141	A	540	GLN	0	0.039	0.016	30.611	0.002	0.002	0.000	0.000	0.000	0.000
142	A	541	GLU	-1	-0.741	-0.805	30.278	0.226	0.226	0.000	0.000	0.000	0.000
143	A	542	THR	0	0.009	0.002	34.105	-0.007	-0.007	0.000	0.000	0.000	0.000
144	A	543	GLY	0	0.020	0.018	37.748	0.001	0.001	0.000	0.000	0.000	0.000
145	A	544	ASP	-1	-0.915	-0.960	38.807	0.119	0.119	0.000	0.000	0.000	0.000
146	A	545	THR	0	-0.100	-0.046	33.915	0.005	0.005	0.000	0.000	0.000	0.000
147	A	546	THR	0	0.029	0.000	30.885	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	547	PRO	0	0.006	0.002	30.871	0.011	0.011	0.000	0.000	0.000	0.000
149	A	548	SER	0	-0.056	-0.042	26.093	0.013	0.013	0.000	0.000	0.000	0.000
150	A	549	ALA	0	-0.006	0.008	23.828	-0.014	-0.014	0.000	0.000	0.000	0.000
151	A	550	TYR	0	-0.016	-0.013	20.908	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	551	SER	0	-0.017	-0.031	23.806	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	552	MET	0	-0.013	0.007	17.874	0.017	0.017	0.000	0.000	0.000	0.000
154	A	553	SER	0	-0.002	0.004	23.435	-0.008	-0.008	0.000	0.000	0.000	0.000
155	A	554	PHE	0	-0.013	-0.003	20.459	0.013	0.013	0.000	0.000	0.000	0.000
156	A	555	SER	0	0.015	0.001	26.670	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	556	TRP	0	0.000	-0.001	25.161	0.001	0.001	0.000	0.000	0.000	0.000
158	A	557	ASP	-1	-0.822	-0.905	31.263	0.156	0.156	0.000	0.000	0.000	0.000
159	A	558	TRP	0	-0.014	0.001	33.520	0.010	0.010	0.000	0.000	0.000	0.000
160	A	559	SER	0	-0.015	-0.031	37.191	-0.011	-0.011	0.000	0.000	0.000	0.000
161	A	560	GLY	0	-0.052	-0.022	40.529	0.000	0.000	0.000	0.000	0.000	0.000
162	A	561	HIS	0	-0.051	-0.015	39.452	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	562	ASN	0	-0.003	-0.014	41.131	0.007	0.007	0.000	0.000	0.000	0.000
164	A	563	TYR	0	0.016	-0.020	36.210	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	564	ILE	0	-0.002	0.005	39.850	0.004	0.004	0.000	0.000	0.000	0.000
166	A	565	ASN	0	-0.056	-0.039	41.742	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	566	GLU	-1	-0.802	-0.876	36.701	0.143	0.143	0.000	0.000	0.000	0.000
168	A	567	ILE	0	-0.005	-0.006	32.666	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	568	PHE	0	0.019	0.008	29.879	0.006	0.006	0.000	0.000	0.000	0.000
170	A	569	ALA	0	0.012	0.005	29.167	0.012	0.012	0.000	0.000	0.000	0.000
171	A	570	THR	0	-0.018	-0.010	25.425	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	571	SER	0	0.018	0.011	25.786	0.001	0.001	0.000	0.000	0.000	0.000
173	A	572	SER	0	-0.017	-0.005	20.239	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	573	TYR	0	0.000	0.005	21.154	-0.039	-0.039	0.000	0.000	0.000	0.000
175	A	574	THR	0	-0.004	-0.008	16.290	0.053	0.053	0.000	0.000	0.000	0.000
176	A	575	PHE	0	-0.020	-0.005	17.754	-0.060	-0.060	0.000	0.000	0.000	0.000
177	A	576	SER	0	0.007	-0.009	16.166	0.081	0.081	0.000	0.000	0.000	0.000
178	A	577	TYR	0	-0.033	-0.028	16.210	-0.075	-0.075	0.000	0.000	0.000	0.000
179	A	578	ILE	0	0.003	-0.002	16.757	0.073	0.073	0.000	0.000	0.000	0.000
180	A	579	ALA	0	0.039	0.014	14.581	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	580	GLN	0	-0.017	-0.018	16.572	-0.074	-0.074	0.000	0.000	0.000	0.000
182	A	581	GLU	-1	-0.872	-0.915	13.972	0.416	0.416	0.000	0.000	0.000	0.000

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