FMO DATABASE

FMODB ID: N3R9Q

Calculation Name: 3IF8-B-Xray312

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3IF8

Chain ID: B

ChEMBL ID:

UniProt ID: Q9H900

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	241
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2679414.589803
FMO2-HF: Nuclear repulsion	2582032.048777
FMO2-HF: Total energy	-97382.541026
FMO2-MP2: Total energy	-97665.945542

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(B:338:ACE )

Summations of interaction energy for fragment #1(B:338: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.
0.383	1.234	-0.004	-0.366	-0.481	-0.001

Interaction energy analysis for fragmet #1(B:338:ACE )

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 : -0.013

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	B	340	PHE	0	0.014	0.020	3.851	0.946	1.797	-0.004	-0.366	-0.481	-0.001
4	B	341	LYS	1	0.987	0.994	6.558	0.265	0.265	0.000	0.000	0.000	0.000
5	B	342	VAL	0	0.034	0.018	9.881	0.094	0.094	0.000	0.000	0.000	0.000
6	B	343	ARG	1	0.775	0.865	12.674	0.221	0.221	0.000	0.000	0.000	0.000
7	B	344	SER	0	0.010	-0.011	16.092	0.007	0.007	0.000	0.000	0.000	0.000
8	B	345	ASP	-1	-0.900	-0.929	18.091	-0.114	-0.114	0.000	0.000	0.000	0.000
9	B	346	LEU	0	-0.041	-0.031	20.024	0.017	0.017	0.000	0.000	0.000	0.000
10	B	347	ASP	-1	-0.741	-0.871	23.181	-0.096	-0.096	0.000	0.000	0.000	0.000
11	B	348	PHE	0	0.051	0.010	26.891	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	349	ALA	0	0.038	0.014	29.309	-0.001	-0.001	0.000	0.000	0.000	0.000
13	B	350	GLU	-1	-0.728	-0.856	23.866	-0.141	-0.141	0.000	0.000	0.000	0.000
14	B	351	GLN	0	-0.077	-0.048	25.166	-0.010	-0.010	0.000	0.000	0.000	0.000
15	B	352	LEU	0	-0.021	-0.007	26.570	-0.002	-0.002	0.000	0.000	0.000	0.000
16	B	353	TRP	0	0.055	0.043	23.821	0.005	0.005	0.000	0.000	0.000	0.000
17	B	354	CYS	0	-0.048	-0.020	23.114	-0.008	-0.008	0.000	0.000	0.000	0.000
18	B	355	LYS	1	0.950	0.978	25.439	0.126	0.126	0.000	0.000	0.000	0.000
19	B	356	MET	0	-0.016	0.002	28.276	0.005	0.005	0.000	0.000	0.000	0.000
20	B	357	SER	0	-0.052	-0.020	25.933	0.001	0.001	0.000	0.000	0.000	0.000
21	B	358	SER	0	-0.015	-0.012	25.837	-0.001	-0.001	0.000	0.000	0.000	0.000
22	B	359	SER	0	-0.090	-0.042	27.828	0.005	0.005	0.000	0.000	0.000	0.000
23	B	360	VAL	0	-0.032	-0.003	31.566	0.007	0.007	0.000	0.000	0.000	0.000
24	B	361	ILE	0	0.023	0.012	33.530	-0.001	-0.001	0.000	0.000	0.000	0.000
25	B	362	SER	0	-0.037	-0.026	36.087	0.006	0.006	0.000	0.000	0.000	0.000
26	B	363	TYR	0	0.011	-0.023	38.551	-0.002	-0.002	0.000	0.000	0.000	0.000
27	B	364	GLN	0	0.053	0.007	40.674	-0.001	-0.001	0.000	0.000	0.000	0.000
28	B	365	ASP	-1	-0.843	-0.902	37.163	-0.070	-0.070	0.000	0.000	0.000	0.000
29	B	366	LEU	0	-0.002	0.006	35.109	-0.001	-0.001	0.000	0.000	0.000	0.000
30	B	367	VAL	0	0.018	0.020	38.498	0.000	0.000	0.000	0.000	0.000	0.000
31	B	368	LYS	1	0.961	0.989	41.097	0.057	0.057	0.000	0.000	0.000	0.000
32	B	369	CYS	0	-0.007	-0.007	36.380	-0.001	-0.001	0.000	0.000	0.000	0.000
33	B	370	PHE	0	0.010	-0.013	34.757	0.000	0.000	0.000	0.000	0.000	0.000
34	B	371	THR	0	-0.029	-0.033	39.431	0.003	0.003	0.000	0.000	0.000	0.000
35	B	372	LEU	0	-0.018	-0.006	39.667	0.002	0.002	0.000	0.000	0.000	0.000
36	B	373	ILE	0	0.002	-0.001	35.428	0.000	0.000	0.000	0.000	0.000	0.000
37	B	374	ILE	0	0.026	0.010	39.402	0.001	0.001	0.000	0.000	0.000	0.000
38	B	375	GLN	0	0.014	0.007	42.254	0.001	0.001	0.000	0.000	0.000	0.000
39	B	376	SER	0	-0.032	-0.010	39.745	0.002	0.002	0.000	0.000	0.000	0.000
40	B	377	LEU	0	-0.040	-0.020	38.677	0.000	0.000	0.000	0.000	0.000	0.000
41	B	378	GLN	0	0.007	-0.012	42.414	0.002	0.002	0.000	0.000	0.000	0.000
42	B	379	ARG	1	0.794	0.918	44.010	0.049	0.049	0.000	0.000	0.000	0.000
43	B	380	GLY	0	0.022	0.013	44.008	0.001	0.001	0.000	0.000	0.000	0.000
44	B	381	ASP	-1	-0.863	-0.925	42.563	-0.047	-0.047	0.000	0.000	0.000	0.000
45	B	382	ILE	0	-0.084	-0.039	37.102	-0.004	-0.004	0.000	0.000	0.000	0.000
46	B	383	GLN	0	0.013	0.005	37.790	0.002	0.002	0.000	0.000	0.000	0.000
47	B	384	PRO	0	-0.035	-0.005	33.939	-0.004	-0.004	0.000	0.000	0.000	0.000
48	B	385	TRP	0	0.013	0.011	25.360	0.006	0.006	0.000	0.000	0.000	0.000
49	B	386	LEU	0	-0.001	-0.011	30.054	-0.006	-0.006	0.000	0.000	0.000	0.000
50	B	387	HIS	1	0.759	0.891	23.900	0.121	0.121	0.000	0.000	0.000	0.000
51	B	388	SER	0	0.008	-0.004	28.307	0.001	0.001	0.000	0.000	0.000	0.000
52	B	389	GLY	0	-0.010	-0.001	29.157	-0.003	-0.003	0.000	0.000	0.000	0.000
53	B	390	SER	0	0.016	0.003	29.886	-0.006	-0.006	0.000	0.000	0.000	0.000
54	B	391	ASN	0	-0.020	-0.012	31.715	0.003	0.003	0.000	0.000	0.000	0.000
55	B	392	SER	0	0.033	0.038	32.528	0.003	0.003	0.000	0.000	0.000	0.000
56	B	393	LEU	0	0.045	-0.002	34.608	0.002	0.002	0.000	0.000	0.000	0.000
57	B	394	LEU	0	0.014	0.004	33.174	0.001	0.001	0.000	0.000	0.000	0.000
58	B	395	SER	0	-0.007	-0.020	33.541	0.002	0.002	0.000	0.000	0.000	0.000
59	B	396	LYS	1	0.938	0.986	35.500	0.041	0.041	0.000	0.000	0.000	0.000
60	B	397	LEU	0	-0.027	-0.028	38.916	0.002	0.002	0.000	0.000	0.000	0.000
61	B	398	ILE	0	0.034	0.024	34.629	0.000	0.000	0.000	0.000	0.000	0.000
62	B	399	HIS	0	-0.016	-0.013	34.943	0.002	0.002	0.000	0.000	0.000	0.000
63	B	400	GLN	0	-0.010	-0.019	39.703	0.001	0.001	0.000	0.000	0.000	0.000
64	B	401	SER	0	-0.013	0.001	41.155	0.002	0.002	0.000	0.000	0.000	0.000
65	B	402	TYR	0	-0.018	0.001	37.871	0.002	0.002	0.000	0.000	0.000	0.000
66	B	403	HIS	0	-0.035	-0.019	39.769	0.003	0.003	0.000	0.000	0.000	0.000
67	B	404	GLY	0	-0.014	-0.004	44.108	0.001	0.001	0.000	0.000	0.000	0.000
68	B	405	THR	0	-0.008	-0.010	47.033	0.000	0.000	0.000	0.000	0.000	0.000
69	B	406	MET	0	-0.043	-0.012	42.340	0.000	0.000	0.000	0.000	0.000	0.000
70	B	407	ASP	-1	-0.855	-0.916	45.505	-0.033	-0.033	0.000	0.000	0.000	0.000
71	B	408	THR	0	-0.067	-0.039	46.802	-0.001	-0.001	0.000	0.000	0.000	0.000
72	B	409	VAL	0	-0.028	-0.013	42.778	0.001	0.001	0.000	0.000	0.000	0.000
73	B	410	SER	0	0.021	0.014	46.040	0.000	0.000	0.000	0.000	0.000	0.000
74	B	411	LEU	0	-0.003	0.004	41.484	-0.001	-0.001	0.000	0.000	0.000	0.000
75	B	412	SER	0	0.014	0.010	44.770	0.000	0.000	0.000	0.000	0.000	0.000
76	B	413	GLY	0	0.058	0.017	45.087	-0.001	-0.001	0.000	0.000	0.000	0.000
77	B	414	THR	0	0.039	0.012	41.017	-0.002	-0.002	0.000	0.000	0.000	0.000
78	B	415	ILE	0	0.032	0.028	40.262	-0.003	-0.003	0.000	0.000	0.000	0.000
79	B	416	PRO	0	0.035	0.019	39.377	-0.003	-0.003	0.000	0.000	0.000	0.000
80	B	417	VAL	0	0.021	0.004	36.207	-0.004	-0.004	0.000	0.000	0.000	0.000
81	B	418	GLN	0	-0.019	0.002	35.520	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	419	MET	0	-0.009	-0.005	35.091	-0.002	-0.002	0.000	0.000	0.000	0.000
83	B	420	LEU	0	0.011	0.009	30.871	-0.004	-0.004	0.000	0.000	0.000	0.000
84	B	421	LEU	0	0.009	-0.009	30.618	-0.007	-0.007	0.000	0.000	0.000	0.000
85	B	422	GLU	-1	-0.850	-0.915	30.436	-0.059	-0.059	0.000	0.000	0.000	0.000
86	B	423	ILE	0	-0.004	-0.001	28.882	-0.004	-0.004	0.000	0.000	0.000	0.000
87	B	424	GLY	0	0.030	-0.007	26.751	-0.009	-0.009	0.000	0.000	0.000	0.000
88	B	425	LEU	0	-0.026	-0.008	25.594	-0.010	-0.010	0.000	0.000	0.000	0.000
89	B	426	ASP	-1	-0.898	-0.944	25.622	-0.080	-0.080	0.000	0.000	0.000	0.000
90	B	427	LYS	1	0.879	0.944	19.628	0.206	0.206	0.000	0.000	0.000	0.000
91	B	428	LEU	0	0.004	-0.005	20.568	-0.017	-0.017	0.000	0.000	0.000	0.000
92	B	429	LYS	1	0.926	0.978	20.767	0.060	0.060	0.000	0.000	0.000	0.000
93	B	430	LYS	1	0.918	0.957	21.135	0.092	0.092	0.000	0.000	0.000	0.000
94	B	431	ASP	-1	-0.827	-0.904	17.187	-0.230	-0.230	0.000	0.000	0.000	0.000
95	B	432	TYR	0	0.006	-0.007	16.400	-0.018	-0.018	0.000	0.000	0.000	0.000
96	B	433	ILE	0	0.005	0.007	16.930	0.008	0.008	0.000	0.000	0.000	0.000
97	B	434	SER	0	-0.088	-0.042	15.803	0.000	0.000	0.000	0.000	0.000	0.000
98	B	435	PHE	0	0.024	0.015	9.333	-0.005	-0.005	0.000	0.000	0.000	0.000
99	B	436	PHE	0	0.018	-0.012	12.994	0.027	0.027	0.000	0.000	0.000	0.000
100	B	437	ILE	0	-0.013	-0.009	15.307	0.031	0.031	0.000	0.000	0.000	0.000
101	B	438	GLY	0	-0.012	0.011	13.351	0.026	0.026	0.000	0.000	0.000	0.000
102	B	439	GLN	0	-0.041	-0.019	7.432	-0.069	-0.069	0.000	0.000	0.000	0.000
103	B	440	GLU	-1	-0.939	-0.958	11.630	0.196	0.196	0.000	0.000	0.000	0.000
104	B	441	LEU	0	-0.051	-0.030	11.558	0.022	0.022	0.000	0.000	0.000	0.000
105	B	442	ALA	0	-0.015	-0.024	15.605	0.001	0.001	0.000	0.000	0.000	0.000
106	B	443	SER	0	-0.001	0.012	18.824	-0.009	-0.009	0.000	0.000	0.000	0.000
107	B	444	LEU	0	0.106	0.012	21.571	-0.005	-0.005	0.000	0.000	0.000	0.000
108	B	445	ASN	0	0.016	0.020	23.487	-0.004	-0.004	0.000	0.000	0.000	0.000
109	B	446	HIS	0	-0.025	-0.014	22.482	-0.002	-0.002	0.000	0.000	0.000	0.000
110	B	447	LEU	0	0.007	-0.001	19.594	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	448	GLU	-1	-0.864	-0.920	24.093	-0.033	-0.033	0.000	0.000	0.000	0.000
112	B	449	TYR	0	-0.013	-0.003	27.395	-0.004	-0.004	0.000	0.000	0.000	0.000
113	B	450	PHE	0	-0.034	-0.013	24.454	0.000	0.000	0.000	0.000	0.000	0.000
114	B	451	ILE	0	0.007	0.010	23.360	-0.008	-0.008	0.000	0.000	0.000	0.000
115	B	452	ALA	0	-0.041	-0.019	27.026	-0.002	-0.002	0.000	0.000	0.000	0.000
116	B	453	PRO	0	0.021	0.005	30.836	-0.002	-0.002	0.000	0.000	0.000	0.000
117	B	454	SER	0	-0.031	-0.016	33.117	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	455	VAL	0	-0.019	0.003	32.703	0.001	0.001	0.000	0.000	0.000	0.000
119	B	456	ASP	-1	-0.792	-0.901	35.510	-0.039	-0.039	0.000	0.000	0.000	0.000
120	B	457	ILE	0	0.040	0.002	33.440	-0.002	-0.002	0.000	0.000	0.000	0.000
121	B	458	GLN	0	0.007	-0.004	32.972	-0.006	-0.006	0.000	0.000	0.000	0.000
122	B	459	GLU	-1	-0.796	-0.857	32.642	-0.036	-0.036	0.000	0.000	0.000	0.000
123	B	460	GLN	0	-0.044	-0.031	30.192	-0.008	-0.008	0.000	0.000	0.000	0.000
124	B	461	VAL	0	-0.002	0.000	28.554	-0.005	-0.005	0.000	0.000	0.000	0.000
125	B	462	TYR	0	0.045	0.038	27.649	-0.004	-0.004	0.000	0.000	0.000	0.000
126	B	463	ARG	1	0.779	0.843	27.336	0.033	0.033	0.000	0.000	0.000	0.000
127	B	464	VAL	0	0.013	0.010	22.834	-0.003	-0.003	0.000	0.000	0.000	0.000
128	B	465	GLN	0	0.005	-0.006	22.925	-0.004	-0.004	0.000	0.000	0.000	0.000
129	B	466	LYS	1	0.859	0.935	23.374	0.027	0.027	0.000	0.000	0.000	0.000
130	B	467	LEU	0	-0.030	-0.010	20.130	0.003	0.003	0.000	0.000	0.000	0.000
131	B	468	HIS	0	0.015	0.010	17.273	-0.010	-0.010	0.000	0.000	0.000	0.000
132	B	469	HIS	0	0.016	0.013	18.530	0.003	0.003	0.000	0.000	0.000	0.000
133	B	470	ILE	0	0.010	0.004	17.399	0.010	0.010	0.000	0.000	0.000	0.000
134	B	471	LEU	0	-0.022	-0.008	12.135	0.012	0.012	0.000	0.000	0.000	0.000
135	B	472	GLU	-1	-0.874	-0.944	14.408	-0.099	-0.099	0.000	0.000	0.000	0.000
136	B	473	ILE	0	-0.017	0.018	16.055	0.016	0.016	0.000	0.000	0.000	0.000
137	B	474	LEU	0	-0.014	-0.021	12.461	0.024	0.024	0.000	0.000	0.000	0.000
138	B	475	VAL	0	-0.018	-0.020	10.609	0.037	0.037	0.000	0.000	0.000	0.000
139	B	476	SER	0	-0.026	-0.028	12.126	0.027	0.027	0.000	0.000	0.000	0.000
140	B	477	CYS	0	-0.025	-0.011	14.206	0.024	0.024	0.000	0.000	0.000	0.000
141	B	478	MET	0	-0.017	0.007	8.435	0.042	0.042	0.000	0.000	0.000	0.000
142	B	479	PRO	0	-0.089	-0.043	9.907	0.138	0.138	0.000	0.000	0.000	0.000
143	B	480	PHE	0	-0.012	-0.009	11.029	0.042	0.042	0.000	0.000	0.000	0.000
144	B	481	ILE	0	-0.019	-0.001	12.119	0.009	0.009	0.000	0.000	0.000	0.000
145	B	482	LYS	1	0.969	0.987	5.986	-0.855	-0.855	0.000	0.000	0.000	0.000
146	B	483	SER	0	-0.028	-0.031	8.095	0.081	0.081	0.000	0.000	0.000	0.000
147	B	484	GLN	0	0.018	0.025	9.216	-0.110	-0.110	0.000	0.000	0.000	0.000
148	B	485	HIS	0	0.017	0.006	11.119	-0.021	-0.021	0.000	0.000	0.000	0.000
149	B	486	GLU	-1	-0.814	-0.917	12.632	0.221	0.221	0.000	0.000	0.000	0.000
150	B	487	LEU	0	-0.032	0.018	14.819	-0.038	-0.038	0.000	0.000	0.000	0.000
151	B	488	LEU	0	0.034	0.012	9.261	-0.036	-0.036	0.000	0.000	0.000	0.000
152	B	489	PHE	0	0.004	0.026	13.916	-0.049	-0.049	0.000	0.000	0.000	0.000
153	B	490	SER	0	-0.035	-0.060	16.358	-0.027	-0.027	0.000	0.000	0.000	0.000
154	B	491	LEU	0	-0.004	0.010	15.636	-0.017	-0.017	0.000	0.000	0.000	0.000
155	B	492	THR	0	0.059	0.007	15.734	-0.025	-0.025	0.000	0.000	0.000	0.000
156	B	493	GLN	0	-0.066	-0.028	18.168	-0.020	-0.020	0.000	0.000	0.000	0.000
157	B	494	ILE	0	-0.070	-0.039	21.463	-0.010	-0.010	0.000	0.000	0.000	0.000
158	B	495	CYS	0	-0.028	-0.004	20.217	-0.008	-0.008	0.000	0.000	0.000	0.000
159	B	496	ILE	0	0.012	0.012	20.318	-0.008	-0.008	0.000	0.000	0.000	0.000
160	B	497	LYS	1	0.894	0.936	23.586	-0.032	-0.032	0.000	0.000	0.000	0.000
161	B	498	TYR	0	0.019	0.001	25.739	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	499	TYR	0	0.081	0.031	23.068	-0.003	-0.003	0.000	0.000	0.000	0.000
163	B	500	LYS	1	0.873	0.953	27.071	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	501	GLN	0	-0.063	-0.023	29.286	-0.003	-0.003	0.000	0.000	0.000	0.000
165	B	502	ASN	0	-0.024	0.003	29.963	0.002	0.002	0.000	0.000	0.000	0.000
166	B	503	PRO	0	0.011	0.008	30.179	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	504	LEU	0	-0.051	-0.057	24.979	0.002	0.002	0.000	0.000	0.000	0.000
168	B	505	ASP	-1	-0.932	-0.960	28.188	-0.023	-0.023	0.000	0.000	0.000	0.000
169	B	506	GLU	-1	-0.906	-0.943	30.814	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	507	GLN	0	-0.043	-0.013	28.789	0.002	0.002	0.000	0.000	0.000	0.000
171	B	508	HIS	0	0.016	0.003	26.535	0.004	0.004	0.000	0.000	0.000	0.000
172	B	509	ILE	0	-0.024	-0.007	26.195	0.001	0.001	0.000	0.000	0.000	0.000
173	B	510	PHE	0	0.003	0.011	22.686	0.004	0.004	0.000	0.000	0.000	0.000
174	B	511	GLN	0	-0.020	-0.024	24.144	0.007	0.007	0.000	0.000	0.000	0.000
175	B	512	LEU	0	0.021	0.007	17.617	-0.003	-0.003	0.000	0.000	0.000	0.000
176	B	513	PRO	0	-0.042	-0.018	22.100	0.007	0.007	0.000	0.000	0.000	0.000
177	B	514	VAL	0	0.066	0.038	19.024	0.012	0.012	0.000	0.000	0.000	0.000
178	B	515	ARG	1	0.955	0.972	21.010	-0.149	-0.149	0.000	0.000	0.000	0.000
179	B	516	PRO	0	0.076	0.018	21.151	0.016	0.016	0.000	0.000	0.000	0.000
180	B	517	THR	0	0.013	-0.001	21.373	0.006	0.006	0.000	0.000	0.000	0.000
181	B	518	ALA	0	-0.011	0.001	17.116	0.015	0.015	0.000	0.000	0.000	0.000
182	B	519	VAL	0	0.043	0.021	16.776	0.023	0.023	0.000	0.000	0.000	0.000
183	B	520	LYS	1	0.921	0.978	18.925	-0.188	-0.188	0.000	0.000	0.000	0.000
184	B	521	ASN	0	-0.019	-0.030	16.656	-0.037	-0.037	0.000	0.000	0.000	0.000
185	B	522	LEU	0	0.007	0.015	15.958	-0.010	-0.010	0.000	0.000	0.000	0.000
186	B	523	TYR	0	0.017	0.000	19.934	-0.016	-0.016	0.000	0.000	0.000	0.000
187	B	524	GLN	0	-0.017	-0.007	23.672	-0.005	-0.005	0.000	0.000	0.000	0.000
188	B	525	SER	0	-0.026	0.004	24.435	-0.007	-0.007	0.000	0.000	0.000	0.000
189	B	526	GLU	-1	-0.937	-0.958	22.944	0.089	0.089	0.000	0.000	0.000	0.000
190	B	527	LYS	1	0.829	0.901	26.084	-0.049	-0.049	0.000	0.000	0.000	0.000
191	B	528	PRO	0	-0.012	0.002	28.451	-0.001	-0.001	0.000	0.000	0.000	0.000
192	B	529	GLN	0	0.021	-0.001	26.955	0.000	0.000	0.000	0.000	0.000	0.000
193	B	530	LYS	1	0.923	0.946	30.350	-0.040	-0.040	0.000	0.000	0.000	0.000
194	B	531	TRP	0	-0.001	0.017	32.028	0.003	0.003	0.000	0.000	0.000	0.000
195	B	532	ARG	1	0.891	0.919	34.544	-0.042	-0.042	0.000	0.000	0.000	0.000
196	B	533	VAL	0	0.012	0.021	36.881	0.003	0.003	0.000	0.000	0.000	0.000
197	B	534	GLU	-1	-0.901	-0.964	39.648	0.032	0.032	0.000	0.000	0.000	0.000
198	B	535	ILE	0	0.002	-0.001	41.588	0.002	0.002	0.000	0.000	0.000	0.000
199	B	536	TYR	0	0.039	0.003	41.114	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	537	SER	0	0.053	0.017	46.515	0.001	0.001	0.000	0.000	0.000	0.000
201	B	538	GLY	0	0.032	0.040	47.559	-0.002	-0.002	0.000	0.000	0.000	0.000
202	B	539	GLN	0	0.024	-0.019	48.061	0.000	0.000	0.000	0.000	0.000	0.000
203	B	540	LYS	1	0.865	0.954	40.389	-0.036	-0.036	0.000	0.000	0.000	0.000
204	B	541	LYS	1	0.943	0.953	44.950	-0.021	-0.021	0.000	0.000	0.000	0.000
205	B	542	ILE	0	-0.024	-0.001	47.052	-0.001	-0.001	0.000	0.000	0.000	0.000
206	B	543	LYS	1	0.902	0.948	42.593	-0.027	-0.027	0.000	0.000	0.000	0.000
207	B	544	THR	0	0.015	0.011	46.281	-0.002	-0.002	0.000	0.000	0.000	0.000
208	B	545	VAL	0	-0.040	-0.021	40.699	0.002	0.002	0.000	0.000	0.000	0.000
209	B	546	TRP	0	0.060	0.036	39.590	-0.001	-0.001	0.000	0.000	0.000	0.000
210	B	547	GLN	0	0.039	0.033	36.372	0.004	0.004	0.000	0.000	0.000	0.000
211	B	548	LEU	0	-0.010	0.009	36.807	-0.002	-0.002	0.000	0.000	0.000	0.000
212	B	549	SER	0	0.010	-0.010	34.783	0.004	0.004	0.000	0.000	0.000	0.000
213	B	550	ASP	-1	-0.847	-0.912	31.451	0.037	0.037	0.000	0.000	0.000	0.000
214	B	551	SER	0	0.012	0.008	32.954	-0.003	-0.003	0.000	0.000	0.000	0.000
215	B	552	SER	0	0.017	-0.006	35.536	0.002	0.002	0.000	0.000	0.000	0.000
216	B	553	PRO	0	-0.048	-0.013	36.335	0.000	0.000	0.000	0.000	0.000	0.000
217	B	554	ILE	0	-0.049	-0.020	37.399	0.000	0.000	0.000	0.000	0.000	0.000
218	B	555	ASP	-1	-0.855	-0.931	36.588	0.010	0.010	0.000	0.000	0.000	0.000
219	B	556	HIS	0	-0.024	-0.011	39.378	-0.002	-0.002	0.000	0.000	0.000	0.000
220	B	557	LEU	0	-0.027	-0.009	42.441	-0.001	-0.001	0.000	0.000	0.000	0.000
221	B	558	ASN	0	0.018	0.008	43.123	0.000	0.000	0.000	0.000	0.000	0.000
222	B	559	PHE	0	0.000	-0.029	42.276	0.001	0.001	0.000	0.000	0.000	0.000
223	B	560	HIS	0	-0.042	-0.009	45.604	0.000	0.000	0.000	0.000	0.000	0.000
224	B	561	NME	0	0.019	0.028	46.961	-0.001	-0.001	0.000	0.000	0.000	0.000
225	B	575	ACE	0	0.063	0.026	39.991	0.000	0.000	0.000	0.000	0.000	0.000
226	B	576	ARG	1	0.867	0.919	32.617	-0.024	-0.024	0.000	0.000	0.000	0.000
227	B	577	ILE	0	0.061	0.044	38.577	0.000	0.000	0.000	0.000	0.000	0.000
228	B	578	PHE	0	-0.021	-0.008	36.646	0.002	0.002	0.000	0.000	0.000	0.000
229	B	579	PHE	0	0.019	0.022	38.157	-0.002	-0.002	0.000	0.000	0.000	0.000
230	B	580	THR	0	0.008	0.006	39.498	0.003	0.003	0.000	0.000	0.000	0.000
231	B	581	ASN	0	0.011	0.000	40.153	-0.001	-0.001	0.000	0.000	0.000	0.000
232	B	582	MET	0	0.016	-0.017	42.956	0.002	0.002	0.000	0.000	0.000	0.000
233	B	583	VAL	0	-0.030	0.009	42.789	-0.001	-0.001	0.000	0.000	0.000	0.000
234	B	584	THR	0	0.031	0.012	45.891	0.001	0.001	0.000	0.000	0.000	0.000
235	B	585	CYS	0	-0.037	-0.010	49.268	-0.001	-0.001	0.000	0.000	0.000	0.000
236	B	586	SER	0	0.041	0.013	51.265	0.000	0.000	0.000	0.000	0.000	0.000
237	B	587	GLN	0	-0.005	0.016	54.440	0.000	0.000	0.000	0.000	0.000	0.000
238	B	588	VAL	0	0.027	0.010	55.932	0.000	0.000	0.000	0.000	0.000	0.000
239	B	589	HIS	0	-0.010	-0.001	58.190	0.000	0.000	0.000	0.000	0.000	0.000
240	B	590	PHE	0	-0.016	-0.010	58.227	-0.001	-0.001	0.000	0.000	0.000	0.000
241	B	591	NME	0	0.033	0.028	62.780	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:338:ACE )