FMO DATABASE

FMODB ID: LL249

Calculation Name: 2FB5-A-Xray311

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FB5

Chain ID: A

ChEMBL ID:

UniProt ID: Q812L9

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:

Apendix: None

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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2153639.102778
FMO2-HF: Nuclear repulsion	2074403.683483
FMO2-HF: Total energy	-79235.419296
FMO2-MP2: Total energy	-79465.851879

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:1:ACE )

Summations of interaction energy for fragment #1(A:1: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.
-3.865	-1.242	2.547	-2.626	-2.544	-0.019

Interaction energy analysis for fragmet #1(A:1:ACE )

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 : -0.014

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	3	ASN	0	-0.049	-0.020	3.611	0.170	1.626	0.000	-0.759	-0.697	-0.001
4	A	4	ALA	0	0.106	0.039	5.494	-0.067	-0.067	0.000	0.000	0.000	0.000
5	A	5	MET	0	-0.018	0.004	7.794	0.135	0.135	0.000	0.000	0.000	0.000
6	A	6	HIS	0	-0.040	-0.026	3.755	0.051	0.147	0.000	-0.026	-0.069	0.000
7	A	7	GLU	-1	-0.780	-0.890	2.555	-2.541	-1.755	2.543	-1.729	-1.600	-0.018
8	A	8	TRP	0	-0.023	0.000	6.122	0.188	0.188	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.039	0.013	9.552	0.071	0.071	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.002	-0.001	5.082	0.110	0.110	0.000	0.000	0.000	0.000
11	A	11	SER	0	-0.002	-0.011	9.143	0.017	0.017	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.930	-0.980	11.228	-0.107	-0.107	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.896	-0.954	12.361	0.058	0.058	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.004	0.016	10.374	0.009	0.009	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.866	0.956	14.299	0.165	0.165	0.000	0.000	0.000	0.000
16	A	16	ILE	0	-0.014	-0.006	16.992	0.008	0.008	0.000	0.000	0.000	0.000
17	A	17	GLN	0	0.034	0.008	14.841	0.013	0.013	0.000	0.000	0.000	0.000
18	A	18	THR	0	-0.026	-0.024	17.664	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.920	0.957	20.159	0.067	0.067	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.040	0.023	21.369	0.008	0.008	0.000	0.000	0.000	0.000
21	A	21	MET	0	-0.017	0.003	22.664	0.005	0.005	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.027	-0.015	24.148	0.000	0.000	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.902	-0.943	26.481	-0.007	-0.007	0.000	0.000	0.000	0.000
24	A	24	ILE	0	-0.058	-0.033	25.647	0.003	0.003	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.015	0.006	28.659	0.001	0.001	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.916	-0.968	30.066	-0.023	-0.023	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.933	0.969	32.138	-0.007	-0.007	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.843	-0.929	33.230	0.008	0.008	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.023	0.008	33.844	0.000	0.000	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.115	-0.058	36.610	0.000	0.000	0.000	0.000	0.000	0.000
31	A	31	ILE	0	-0.021	-0.016	37.366	0.001	0.001	0.000	0.000	0.000	0.000
32	A	32	MET	0	0.002	0.008	37.185	0.000	0.000	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.931	0.957	39.745	0.009	0.009	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.047	-0.029	42.246	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	35	ALA	0	-0.009	-0.005	43.608	0.000	0.000	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.025	-0.010	45.274	0.000	0.000	0.000	0.000	0.000	0.000
37	A	37	ASP	-1	-0.917	-0.947	46.970	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.853	0.935	47.948	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.893	-0.956	50.262	0.000	0.000	0.000	0.000	0.000	0.000
40	A	40	ASP	-1	-1.031	-1.003	51.179	0.006	0.006	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.960	-0.978	45.178	0.007	0.007	0.000	0.000	0.000	0.000
42	A	42	CYS	0	0.017	0.007	46.636	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	43	ILE	0	0.036	0.007	42.265	0.001	0.001	0.000	0.000	0.000	0.000
44	A	44	LEU	0	0.015	-0.004	41.526	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	CYS	0	-0.091	-0.038	41.221	0.000	0.000	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.986	0.994	37.665	-0.006	-0.006	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.032	-0.017	36.513	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.936	-0.962	33.893	0.012	0.012	0.000	0.000	0.000	0.000
49	A	49	ASP	-1	-0.864	-0.927	32.637	0.013	0.013	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.024	-0.016	31.441	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	51	HIS	0	-0.004	-0.014	31.128	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	52	HIS	0	0.027	0.024	26.051	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.040	-0.008	26.985	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	54	LEU	0	0.027	0.004	26.333	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.006	0.007	25.918	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	56	ASN	0	-0.002	-0.010	22.621	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	57	VAL	0	-0.023	-0.003	21.575	-0.005	-0.005	0.000	0.000	0.000	0.000
58	A	58	GLN	0	-0.041	-0.019	21.610	-0.020	-0.020	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.033	0.020	18.125	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	60	LEU	0	-0.053	-0.021	17.166	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.042	0.019	16.629	-0.022	-0.022	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.011	0.003	17.294	-0.030	-0.030	0.000	0.000	0.000	0.000
63	A	63	THR	0	0.002	-0.012	12.072	-0.032	-0.032	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.040	-0.014	12.423	-0.064	-0.064	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.007	-0.016	13.198	-0.059	-0.059	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.010	0.010	10.753	-0.058	-0.058	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.033	-0.024	5.935	-0.069	-0.069	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.017	-0.008	9.506	-0.178	-0.178	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.048	-0.037	12.100	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.007	-0.002	10.247	0.007	0.007	0.000	0.000	0.000	0.000
71	A	71	SER	0	0.003	0.023	5.929	-0.081	-0.081	0.000	0.000	0.000	0.000
72	A	72	PRO	0	-0.045	-0.018	6.827	-0.489	-0.489	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.042	-0.023	9.308	0.083	0.083	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.060	-0.047	8.447	0.194	0.194	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.832	-0.898	3.961	-2.044	-1.759	0.004	-0.112	-0.178	0.000
76	A	76	SER	0	-0.049	-0.052	5.444	0.644	0.644	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.023	0.009	7.103	0.212	0.212	0.000	0.000	0.000	0.000
78	A	78	SER	0	0.054	0.033	7.687	0.062	0.062	0.000	0.000	0.000	0.000
79	A	79	PHE	0	-0.002	-0.003	9.419	0.047	0.047	0.000	0.000	0.000	0.000
80	A	80	ILE	0	0.032	0.011	11.408	0.019	0.019	0.000	0.000	0.000	0.000
81	A	81	THR	0	-0.001	-0.005	11.695	0.019	0.019	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.016	-0.005	13.244	0.031	0.031	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.006	0.001	15.479	0.004	0.004	0.000	0.000	0.000	0.000
84	A	84	ILE	0	-0.017	-0.008	16.947	0.006	0.006	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.029	-0.038	16.465	0.015	0.015	0.000	0.000	0.000	0.000
86	A	86	HIS	0	-0.094	-0.068	19.308	0.012	0.012	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.033	-0.020	20.506	0.002	0.002	0.000	0.000	0.000	0.000
88	A	88	SER	0	-0.032	-0.039	22.533	0.003	0.003	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.010	-0.003	24.007	0.003	0.003	0.000	0.000	0.000	0.000
90	A	90	ARG	1	0.765	0.880	23.039	0.000	0.000	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.897	0.958	27.361	0.017	0.017	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.007	0.000	26.002	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.018	0.005	25.890	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.022	-0.010	22.404	0.001	0.001	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.026	-0.009	23.176	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.003	0.000	16.797	0.003	0.003	0.000	0.000	0.000	0.000
97	A	97	VAL	0	0.016	0.015	18.976	-0.013	-0.013	0.000	0.000	0.000	0.000
98	A	98	VAL	0	-0.017	-0.011	12.769	-0.007	-0.007	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.820	-0.920	16.096	-0.266	-0.266	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.787	0.886	14.385	0.323	0.323	0.000	0.000	0.000	0.000
101	A	101	ASN	0	-0.067	-0.035	16.020	-0.028	-0.028	0.000	0.000	0.000	0.000
102	A	102	GLU	-1	-0.953	-0.976	17.873	-0.175	-0.175	0.000	0.000	0.000	0.000
103	A	103	THR	0	-0.043	-0.018	20.650	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.034	-0.003	20.196	0.014	0.014	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.898	-0.951	23.944	-0.137	-0.137	0.000	0.000	0.000	0.000
106	A	106	ALA	0	-0.028	-0.012	26.320	0.011	0.011	0.000	0.000	0.000	0.000
107	A	107	LEU	0	-0.073	-0.039	25.938	0.009	0.009	0.000	0.000	0.000	0.000
108	A	108	ILE	0	-0.012	0.008	23.270	0.004	0.004	0.000	0.000	0.000	0.000
109	A	109	GLN	0	-0.022	-0.007	27.687	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	110	THR	0	-0.022	-0.026	26.833	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.039	0.048	27.992	0.007	0.007	0.000	0.000	0.000	0.000
112	A	112	THR	0	-0.049	-0.028	27.282	0.007	0.007	0.000	0.000	0.000	0.000
113	A	113	THR	0	-0.028	-0.026	24.474	-0.010	-0.010	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.061	-0.041	22.020	0.010	0.010	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.069	-0.034	20.055	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.005	0.017	19.181	0.010	0.010	0.000	0.000	0.000	0.000
117	A	117	HIS	0	0.053	0.017	11.700	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.008	0.018	12.062	0.021	0.021	0.000	0.000	0.000	0.000
119	A	119	THR	0	-0.014	-0.014	13.307	0.029	0.029	0.000	0.000	0.000	0.000
120	A	120	ALA	0	0.064	0.023	15.027	-0.019	-0.019	0.000	0.000	0.000	0.000
121	A	121	PRO	0	0.033	0.005	16.450	-0.010	-0.010	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.017	0.006	18.691	-0.006	-0.006	0.000	0.000	0.000	0.000
123	A	123	LEU	0	0.035	0.007	15.284	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.775	-0.884	19.514	0.006	0.006	0.000	0.000	0.000	0.000
125	A	125	SER	0	-0.064	-0.021	21.988	0.000	0.000	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.007	0.003	21.116	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	127	PHE	0	0.014	0.013	21.133	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	128	TYR	0	-0.001	0.015	25.646	0.005	0.005	0.000	0.000	0.000	0.000
129	A	129	PRO	0	0.044	0.020	28.084	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.007	-0.003	31.285	0.004	0.004	0.000	0.000	0.000	0.000
131	A	131	ASN	0	-0.081	-0.045	27.990	0.001	0.001	0.000	0.000	0.000	0.000
132	A	132	PRO	0	0.004	-0.010	31.564	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	133	LEU	0	-0.031	-0.018	26.182	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	134	HIS	0	-0.056	-0.029	27.461	-0.007	-0.007	0.000	0.000	0.000	0.000
135	A	135	ASP	-1	-0.963	-0.967	28.345	-0.057	-0.057	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.035	0.015	28.442	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	137	ALA	0	-0.052	-0.033	23.697	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	138	VAL	0	0.002	0.000	19.009	0.004	0.004	0.000	0.000	0.000	0.000
139	A	139	LEU	0	-0.039	-0.001	18.961	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.005	-0.006	13.351	0.014	0.014	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.915	0.953	15.059	0.321	0.321	0.000	0.000	0.000	0.000
142	A	142	ASN	0	0.036	0.005	9.042	-0.097	-0.097	0.000	0.000	0.000	0.000
143	A	143	ASN	0	0.022	0.038	7.303	-0.043	-0.043	0.000	0.000	0.000	0.000
144	A	144	HIS	0	0.002	0.001	11.246	0.100	0.100	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.010	-0.001	15.057	-0.028	-0.028	0.000	0.000	0.000	0.000
146	A	146	VAL	0	0.036	0.012	17.867	0.019	0.019	0.000	0.000	0.000	0.000
147	A	147	SER	0	0.061	0.033	20.275	0.016	0.016	0.000	0.000	0.000	0.000
148	A	148	ALA	0	0.013	0.009	22.310	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.040	0.025	24.769	0.004	0.004	0.000	0.000	0.000	0.000
150	A	150	ASN	0	-0.009	-0.003	23.785	0.012	0.012	0.000	0.000	0.000	0.000
151	A	151	ILE	0	0.015	0.004	27.561	0.002	0.002	0.000	0.000	0.000	0.000
152	A	152	LEU	0	0.016	0.008	24.477	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	153	PRO	0	-0.019	0.005	28.152	0.009	0.009	0.000	0.000	0.000	0.000
154	A	154	LEU	0	-0.014	-0.014	30.180	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	155	THR	0	-0.018	-0.047	31.271	0.005	0.005	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.899	0.928	33.000	0.073	0.073	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.017	0.011	34.222	0.006	0.006	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.035	-0.004	36.143	0.001	0.001	0.000	0.000	0.000	0.000
159	A	159	GLU	-1	-0.994	-0.981	36.195	-0.053	-0.053	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.060	-0.016	32.732	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	161	ASP	-1	-0.851	-0.935	33.375	-0.049	-0.049	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.038	-0.041	35.332	-0.002	-0.002	0.000	0.000	0.000	0.000
163	A	163	GLU	-1	-0.937	-0.953	36.284	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.070	-0.014	30.549	-0.002	-0.002	0.000	0.000	0.000	0.000
165	A	165	GLY	0	0.071	0.030	33.062	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	THR	0	-0.017	-0.039	32.338	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.935	0.978	26.808	0.054	0.054	0.000	0.000	0.000	0.000
168	A	168	HIS	0	0.050	0.021	27.249	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	169	ARG	1	0.955	0.978	28.461	0.056	0.056	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.018	0.015	28.315	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	171	ALA	0	0.012	0.017	24.219	-0.008	-0.008	0.000	0.000	0.000	0.000
172	A	172	ILE	0	0.010	0.003	25.368	-0.010	-0.010	0.000	0.000	0.000	0.000
173	A	173	GLY	0	0.027	0.015	27.519	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.013	-0.013	22.912	0.000	0.000	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.048	-0.027	23.608	-0.008	-0.008	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.839	-0.889	24.719	-0.098	-0.098	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.839	0.918	27.208	0.103	0.103	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.024	0.028	23.099	-0.006	-0.006	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.784	-0.879	18.859	-0.297	-0.297	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.011	0.003	18.677	-0.036	-0.036	0.000	0.000	0.000	0.000
181	A	181	LEU	0	-0.005	0.010	15.351	0.016	0.016	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.068	-0.032	18.108	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.014	0.012	15.218	0.015	0.015	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.014	-0.017	19.829	0.009	0.009	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.015	0.020	21.999	0.001	0.001	0.000	0.000	0.000	0.000
186	A	186	SER	0	-0.001	-0.003	24.448	0.004	0.004	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.853	-0.954	28.202	-0.039	-0.039	0.000	0.000	0.000	0.000
188	A	188	GLU	-1	-0.956	-0.954	30.377	-0.035	-0.035	0.000	0.000	0.000	0.000
189	A	189	THR	0	-0.012	-0.026	30.243	0.003	0.003	0.000	0.000	0.000	0.000
190	A	190	GLY	0	0.033	0.022	27.232	0.004	0.004	0.000	0.000	0.000	0.000
191	A	191	ARG	1	0.947	1.009	25.609	0.050	0.050	0.000	0.000	0.000	0.000
192	A	192	THR	0	0.019	0.011	21.104	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	193	SER	0	-0.057	-0.035	22.730	0.005	0.005	0.000	0.000	0.000	0.000
194	A	194	PHE	0	0.031	0.010	18.301	-0.012	-0.012	0.000	0.000	0.000	0.000
195	A	195	ALA	0	-0.014	0.010	21.016	0.011	0.011	0.000	0.000	0.000	0.000
196	A	196	LEU	0	0.007	-0.021	18.628	-0.022	-0.022	0.000	0.000	0.000	0.000
197	A	197	ASN	0	0.005	0.000	22.036	0.013	0.013	0.000	0.000	0.000	0.000
198	A	198	GLY	0	0.024	0.014	24.746	0.010	0.010	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.038	-0.001	25.643	0.012	0.012	0.000	0.000	0.000	0.000
200	A	200	LEU	0	-0.006	-0.007	24.757	-0.013	-0.013	0.000	0.000	0.000	0.000
201	A	201	TYR	0	-0.001	-0.002	22.005	0.012	0.012	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.050	-0.030	22.988	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	203	ILE	0	-0.016	-0.009	17.970	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	204	SER	0	0.015	-0.008	20.729	0.010	0.010	0.000	0.000	0.000	0.000
205	A	205	LEU	-1	-0.852	-0.889	15.371	-0.020	-0.020	0.000	0.000	0.000	0.000

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