FMO DATABASE

FMODB ID: NLZLQ

Calculation Name: 2FBQ-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FBQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HZJ9

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	213
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2351405.558499
FMO2-HF: Nuclear repulsion	2267977.629151
FMO2-HF: Total energy	-83427.929349
FMO2-MP2: Total energy	-83668.954987

3D Structure Molmil

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
44.582	47.257	8.349	-5.592	-5.43	-0.072

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.827 / q_NPA : 0.914

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	4	SER	0	0.105	0.041	3.501	-5.181	-3.333	0.004	-0.811	-1.041	-0.002
4	A	5	GLU	-1	-0.849	-0.945	1.788	-58.184	-58.272	8.319	-4.453	-3.777	-0.067
5	A	6	THR	0	-0.030	-0.010	3.185	13.760	14.675	0.026	-0.328	-0.612	-0.003
6	A	7	VAL	0	0.000	0.004	5.694	6.606	6.606	0.000	0.000	0.000	0.000
7	A	8	GLU	-1	-0.808	-0.903	6.189	-26.844	-26.844	0.000	0.000	0.000	0.000
8	A	9	ARG	1	0.892	0.944	5.922	41.361	41.361	0.000	0.000	0.000	0.000
9	A	10	ILE	0	-0.036	-0.018	8.862	3.830	3.830	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.021	-0.009	10.748	2.860	2.860	0.000	0.000	0.000	0.000
11	A	12	ASP	-1	-0.807	-0.879	11.113	-23.978	-23.978	0.000	0.000	0.000	0.000
12	A	13	ALA	0	-0.045	-0.023	12.922	1.999	1.999	0.000	0.000	0.000	0.000
13	A	14	ALA	0	-0.007	-0.012	14.768	1.550	1.550	0.000	0.000	0.000	0.000
14	A	15	GLU	-1	-0.795	-0.870	15.843	-17.754	-17.754	0.000	0.000	0.000	0.000
15	A	16	GLN	0	-0.017	-0.015	17.255	0.046	0.046	0.000	0.000	0.000	0.000
16	A	17	LEU	0	0.002	-0.008	18.546	0.902	0.902	0.000	0.000	0.000	0.000
17	A	18	PHE	0	-0.024	-0.024	19.073	0.777	0.777	0.000	0.000	0.000	0.000
18	A	19	ALA	0	0.027	0.012	21.757	0.735	0.735	0.000	0.000	0.000	0.000
19	A	20	GLU	-1	-0.915	-0.941	22.481	-13.645	-13.645	0.000	0.000	0.000	0.000
20	A	21	LYS	1	0.865	0.929	24.538	12.725	12.725	0.000	0.000	0.000	0.000
21	A	22	GLY	0	0.041	0.036	25.759	0.483	0.483	0.000	0.000	0.000	0.000
22	A	23	PHE	0	0.005	-0.013	22.485	-0.467	-0.467	0.000	0.000	0.000	0.000
23	A	24	ALA	0	-0.007	-0.001	25.696	-0.321	-0.321	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.859	-0.933	27.533	-10.791	-10.791	0.000	0.000	0.000	0.000
25	A	26	THR	0	-0.004	0.019	21.036	-0.356	-0.356	0.000	0.000	0.000	0.000
26	A	27	SER	0	0.013	0.000	23.049	-0.272	-0.272	0.000	0.000	0.000	0.000
27	A	28	LEU	0	0.096	0.033	18.569	-0.418	-0.418	0.000	0.000	0.000	0.000
28	A	29	ARG	1	0.978	1.014	18.010	12.861	12.861	0.000	0.000	0.000	0.000
29	A	30	LEU	0	-0.030	0.000	19.183	-0.155	-0.155	0.000	0.000	0.000	0.000
30	A	31	ILE	0	0.048	0.025	14.899	-0.451	-0.451	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.028	-0.033	14.141	-1.195	-1.195	0.000	0.000	0.000	0.000
32	A	33	SER	0	-0.037	-0.038	13.895	-0.833	-0.833	0.000	0.000	0.000	0.000
33	A	34	LYS	1	0.881	0.955	15.519	16.981	16.981	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.040	0.027	10.801	-0.578	-0.578	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.003	0.026	10.288	-2.730	-2.730	0.000	0.000	0.000	0.000
36	A	37	VAL	0	-0.032	-0.019	8.264	-2.236	-2.236	0.000	0.000	0.000	0.000
37	A	38	ASN	0	0.049	0.012	10.919	1.514	1.514	0.000	0.000	0.000	0.000
38	A	39	LEU	0	0.046	0.006	13.055	-0.885	-0.885	0.000	0.000	0.000	0.000
39	A	40	ALA	0	0.001	0.002	14.005	0.144	0.144	0.000	0.000	0.000	0.000
40	A	41	ALA	0	0.041	0.028	9.701	-0.275	-0.275	0.000	0.000	0.000	0.000
41	A	42	VAL	0	0.003	-0.002	11.618	-0.535	-0.535	0.000	0.000	0.000	0.000
42	A	43	ASN	0	-0.021	-0.032	14.189	0.550	0.550	0.000	0.000	0.000	0.000
43	A	44	TYR	0	-0.015	0.002	10.920	0.242	0.242	0.000	0.000	0.000	0.000
44	A	45	HIS	0	0.002	0.001	7.831	1.767	1.767	0.000	0.000	0.000	0.000
45	A	46	PHE	0	0.000	0.003	11.564	0.502	0.502	0.000	0.000	0.000	0.000
46	A	47	GLY	0	0.027	0.030	16.243	1.165	1.165	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.041	-0.031	18.987	1.167	1.167	0.000	0.000	0.000	0.000
48	A	49	LYS	1	0.856	0.915	19.821	12.183	12.183	0.000	0.000	0.000	0.000
49	A	50	LYS	1	0.938	0.976	21.355	11.190	11.190	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.076	0.042	19.091	0.011	0.011	0.000	0.000	0.000	0.000
51	A	52	LEU	0	0.004	0.011	14.877	-0.467	-0.467	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.025	-0.008	17.636	-0.409	-0.409	0.000	0.000	0.000	0.000
53	A	54	GLN	0	-0.033	-0.028	20.120	-0.286	-0.286	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.024	0.018	14.837	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	56	VAL	0	-0.006	-0.005	15.890	-0.550	-0.550	0.000	0.000	0.000	0.000
56	A	57	PHE	0	-0.015	-0.015	17.058	0.075	0.075	0.000	0.000	0.000	0.000
57	A	58	SER	0	0.035	0.011	17.590	0.392	0.392	0.000	0.000	0.000	0.000
58	A	59	ARG	1	0.708	0.826	10.645	24.677	24.677	0.000	0.000	0.000	0.000
59	A	60	PHE	0	-0.029	-0.013	15.807	-0.215	-0.215	0.000	0.000	0.000	0.000
60	A	61	LEU	0	0.028	-0.007	19.023	0.362	0.362	0.000	0.000	0.000	0.000
61	A	62	GLY	0	-0.016	0.006	18.403	0.503	0.503	0.000	0.000	0.000	0.000
62	A	63	PRO	0	-0.003	-0.012	16.809	0.543	0.543	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.014	0.015	19.609	0.611	0.611	0.000	0.000	0.000	0.000
64	A	65	CYS	0	-0.023	-0.005	22.978	0.560	0.560	0.000	0.000	0.000	0.000
65	A	66	ALA	0	0.024	0.020	21.659	0.476	0.476	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.064	-0.038	23.325	0.289	0.289	0.000	0.000	0.000	0.000
67	A	68	LEU	0	0.003	-0.003	25.020	0.506	0.506	0.000	0.000	0.000	0.000
68	A	69	GLU	-1	-0.954	-0.977	27.402	-10.813	-10.813	0.000	0.000	0.000	0.000
69	A	70	LYS	1	1.005	1.009	24.862	12.827	12.827	0.000	0.000	0.000	0.000
70	A	71	GLU	-1	-0.764	-0.835	28.837	-9.582	-9.582	0.000	0.000	0.000	0.000
71	A	72	LEU	0	-0.028	-0.018	30.922	0.416	0.416	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.810	-0.887	31.210	-9.648	-9.648	0.000	0.000	0.000	0.000
73	A	74	ARG	1	0.793	0.865	31.551	10.011	10.011	0.000	0.000	0.000	0.000
74	A	75	ARG	1	0.798	0.873	33.399	9.566	9.566	0.000	0.000	0.000	0.000
75	A	76	GLN	0	0.049	0.030	36.725	0.082	0.082	0.000	0.000	0.000	0.000
76	A	77	ALA	0	0.005	0.016	36.767	0.183	0.183	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.894	0.957	37.948	8.361	8.361	0.000	0.000	0.000	0.000
78	A	79	PRO	0	0.009	-0.011	40.884	0.077	0.077	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.890	-0.935	44.462	-6.483	-6.483	0.000	0.000	0.000	0.000
80	A	81	ALA	0	-0.057	-0.026	41.847	-0.031	-0.031	0.000	0.000	0.000	0.000
81	A	82	GLN	0	-0.027	0.002	43.688	0.120	0.120	0.000	0.000	0.000	0.000
82	A	83	HIS	0	-0.013	-0.016	43.695	-0.153	-0.153	0.000	0.000	0.000	0.000
83	A	84	ALA	0	-0.035	-0.004	40.133	0.050	0.050	0.000	0.000	0.000	0.000
84	A	85	THR	0	0.020	-0.017	42.157	0.056	0.056	0.000	0.000	0.000	0.000
85	A	86	LEU	0	0.020	-0.002	41.030	-0.234	-0.234	0.000	0.000	0.000	0.000
86	A	87	GLU	-1	-0.745	-0.842	39.796	-7.485	-7.485	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.831	-0.888	38.814	-8.050	-8.050	0.000	0.000	0.000	0.000
88	A	89	LEU	0	-0.007	-0.005	36.571	-0.377	-0.377	0.000	0.000	0.000	0.000
89	A	90	LEU	0	-0.015	0.014	35.193	-0.373	-0.373	0.000	0.000	0.000	0.000
90	A	91	HIS	0	0.076	0.024	34.361	-0.525	-0.525	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.058	0.003	31.408	-0.324	-0.324	0.000	0.000	0.000	0.000
92	A	93	LEU	0	0.001	0.013	30.364	-0.464	-0.464	0.000	0.000	0.000	0.000
93	A	94	VAL	0	0.028	0.012	29.334	-0.471	-0.471	0.000	0.000	0.000	0.000
94	A	95	SER	0	-0.042	-0.039	29.198	-0.377	-0.377	0.000	0.000	0.000	0.000
95	A	96	GLN	0	0.014	0.008	26.579	-0.722	-0.722	0.000	0.000	0.000	0.000
96	A	97	ALA	0	-0.012	-0.014	25.017	-0.609	-0.609	0.000	0.000	0.000	0.000
97	A	98	MET	0	-0.050	-0.023	24.405	-0.582	-0.582	0.000	0.000	0.000	0.000
98	A	99	ALA	0	-0.009	0.014	24.233	-0.259	-0.259	0.000	0.000	0.000	0.000
99	A	100	VAL	0	-0.069	-0.026	19.242	-0.762	-0.762	0.000	0.000	0.000	0.000
100	A	101	LYS	1	0.952	0.978	14.016	20.854	20.854	0.000	0.000	0.000	0.000
101	A	102	PRO	0	-0.018	-0.002	17.292	-0.681	-0.681	0.000	0.000	0.000	0.000
102	A	103	ARG	1	0.806	0.878	12.669	19.281	19.281	0.000	0.000	0.000	0.000
103	A	104	SER	0	0.006	-0.025	15.193	0.087	0.087	0.000	0.000	0.000	0.000
104	A	105	GLY	0	-0.007	0.004	17.344	0.636	0.636	0.000	0.000	0.000	0.000
105	A	106	ASN	0	-0.049	-0.041	20.297	1.500	1.500	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.725	-0.836	17.710	-16.859	-16.859	0.000	0.000	0.000	0.000
107	A	108	LEU	0	0.081	0.032	20.677	0.006	0.006	0.000	0.000	0.000	0.000
108	A	109	SER	0	-0.044	-0.032	24.070	0.316	0.316	0.000	0.000	0.000	0.000
109	A	110	ILE	0	0.004	-0.007	19.490	0.364	0.364	0.000	0.000	0.000	0.000
110	A	111	PHE	0	0.019	0.007	21.974	0.230	0.230	0.000	0.000	0.000	0.000
111	A	112	MET	0	0.012	0.014	23.134	0.348	0.348	0.000	0.000	0.000	0.000
112	A	113	ARG	1	0.829	0.919	25.055	11.995	11.995	0.000	0.000	0.000	0.000
113	A	114	LEU	0	-0.017	-0.010	20.428	0.265	0.265	0.000	0.000	0.000	0.000
114	A	115	LEU	0	0.027	0.012	24.997	0.238	0.238	0.000	0.000	0.000	0.000
115	A	116	GLY	0	0.030	0.016	27.501	0.347	0.347	0.000	0.000	0.000	0.000
116	A	117	LEU	0	-0.013	0.004	26.275	0.331	0.331	0.000	0.000	0.000	0.000
117	A	118	ALA	0	-0.032	-0.017	26.764	0.120	0.120	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.011	0.001	28.723	0.201	0.201	0.000	0.000	0.000	0.000
119	A	120	SER	0	-0.014	-0.014	32.015	0.162	0.162	0.000	0.000	0.000	0.000
120	A	121	GLN	0	0.029	0.012	29.092	-0.109	-0.109	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.024	0.023	31.533	-0.080	-0.080	0.000	0.000	0.000	0.000
122	A	123	GLN	0	-0.021	-0.003	26.974	-0.466	-0.466	0.000	0.000	0.000	0.000
123	A	124	GLY	0	0.016	-0.006	29.254	-0.215	-0.215	0.000	0.000	0.000	0.000
124	A	125	HIS	0	-0.056	-0.044	24.317	-0.063	-0.063	0.000	0.000	0.000	0.000
125	A	126	LEU	0	0.031	0.031	23.353	-0.235	-0.235	0.000	0.000	0.000	0.000
126	A	127	ARG	1	0.980	0.991	26.539	9.126	9.126	0.000	0.000	0.000	0.000
127	A	128	LYS	1	0.857	0.909	28.617	11.046	11.046	0.000	0.000	0.000	0.000
128	A	129	TYR	0	0.015	-0.008	19.558	0.079	0.079	0.000	0.000	0.000	0.000
129	A	130	LEU	0	0.007	-0.012	23.229	-0.221	-0.221	0.000	0.000	0.000	0.000
130	A	131	GLU	-1	-0.819	-0.870	26.413	-9.806	-9.806	0.000	0.000	0.000	0.000
131	A	132	GLU	-1	-0.870	-0.924	27.143	-11.182	-11.182	0.000	0.000	0.000	0.000
132	A	133	VAL	0	-0.041	-0.003	21.738	-0.109	-0.109	0.000	0.000	0.000	0.000
133	A	134	TYR	0	0.034	0.011	20.068	-0.290	-0.290	0.000	0.000	0.000	0.000
134	A	135	GLY	0	0.037	0.024	26.818	0.297	0.297	0.000	0.000	0.000	0.000
135	A	136	LYS	1	0.897	0.943	29.772	9.919	9.919	0.000	0.000	0.000	0.000
136	A	137	VAL	0	0.078	0.043	27.419	0.346	0.346	0.000	0.000	0.000	0.000
137	A	138	PHE	0	0.017	-0.002	26.700	0.238	0.238	0.000	0.000	0.000	0.000
138	A	139	ARG	1	0.805	0.871	31.877	9.849	9.849	0.000	0.000	0.000	0.000
139	A	140	ARG	1	0.815	0.882	32.368	9.755	9.755	0.000	0.000	0.000	0.000
140	A	141	TYR	0	-0.026	-0.043	33.072	0.203	0.203	0.000	0.000	0.000	0.000
141	A	142	MET	0	0.002	-0.006	35.119	0.274	0.274	0.000	0.000	0.000	0.000
142	A	143	LEU	0	-0.032	-0.006	37.388	0.219	0.219	0.000	0.000	0.000	0.000
143	A	144	LEU	0	0.038	0.024	36.915	0.163	0.163	0.000	0.000	0.000	0.000
144	A	145	VAL	0	-0.003	-0.011	37.516	0.144	0.144	0.000	0.000	0.000	0.000
145	A	146	ASN	0	-0.095	-0.040	40.530	0.272	0.272	0.000	0.000	0.000	0.000
146	A	147	GLU	-1	-0.899	-0.965	43.192	-7.368	-7.368	0.000	0.000	0.000	0.000
147	A	148	ALA	0	-0.018	0.003	42.863	0.151	0.151	0.000	0.000	0.000	0.000
148	A	149	ALA	0	-0.045	-0.019	44.715	0.048	0.048	0.000	0.000	0.000	0.000
149	A	150	PRO	0	-0.001	0.001	46.556	0.087	0.087	0.000	0.000	0.000	0.000
150	A	151	LYS	1	0.930	0.960	48.921	5.944	5.944	0.000	0.000	0.000	0.000
151	A	152	LEU	0	0.055	0.044	46.655	0.100	0.100	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.057	0.032	49.615	-0.059	-0.059	0.000	0.000	0.000	0.000
153	A	154	PRO	0	0.009	-0.005	46.009	-0.143	-0.143	0.000	0.000	0.000	0.000
154	A	155	ILE	0	0.007	0.004	44.703	-0.201	-0.201	0.000	0.000	0.000	0.000
155	A	156	GLU	-1	-0.727	-0.826	45.321	-6.588	-6.588	0.000	0.000	0.000	0.000
156	A	157	LEU	0	0.008	0.012	42.558	-0.138	-0.138	0.000	0.000	0.000	0.000
157	A	158	PHE	0	-0.023	-0.016	38.656	-0.267	-0.267	0.000	0.000	0.000	0.000
158	A	159	TRP	0	0.018	0.007	40.587	-0.319	-0.319	0.000	0.000	0.000	0.000
159	A	160	ARG	1	0.794	0.875	41.599	6.529	6.529	0.000	0.000	0.000	0.000
160	A	161	VAL	0	0.017	0.007	36.914	-0.171	-0.171	0.000	0.000	0.000	0.000
161	A	162	HIS	0	-0.085	-0.057	35.850	-0.515	-0.515	0.000	0.000	0.000	0.000
162	A	163	PHE	0	-0.010	0.000	37.714	-0.159	-0.159	0.000	0.000	0.000	0.000
163	A	164	MET	0	-0.011	0.011	37.312	-0.093	-0.093	0.000	0.000	0.000	0.000
164	A	165	LEU	0	-0.009	-0.002	30.957	-0.240	-0.240	0.000	0.000	0.000	0.000
165	A	166	GLY	0	0.020	0.007	33.685	-0.283	-0.283	0.000	0.000	0.000	0.000
166	A	167	ALA	0	0.028	0.018	35.358	-0.128	-0.128	0.000	0.000	0.000	0.000
167	A	168	ALA	0	0.033	0.016	32.358	-0.111	-0.111	0.000	0.000	0.000	0.000
168	A	169	ALA	0	-0.002	-0.021	30.615	-0.271	-0.271	0.000	0.000	0.000	0.000
169	A	170	PHE	0	-0.011	-0.008	31.114	-0.310	-0.310	0.000	0.000	0.000	0.000
170	A	171	SER	0	0.013	-0.011	33.048	-0.061	-0.061	0.000	0.000	0.000	0.000
171	A	172	MET	0	-0.017	-0.006	28.164	-0.263	-0.263	0.000	0.000	0.000	0.000
172	A	173	SER	0	-0.008	0.020	28.273	-0.453	-0.453	0.000	0.000	0.000	0.000
173	A	174	GLY	0	0.049	0.023	29.355	-0.196	-0.196	0.000	0.000	0.000	0.000
174	A	175	ILE	0	-0.011	0.004	28.232	0.162	0.162	0.000	0.000	0.000	0.000
175	A	176	LYS	1	0.921	0.954	24.556	12.491	12.491	0.000	0.000	0.000	0.000
176	A	177	ALA	0	0.018	0.022	31.163	0.167	0.167	0.000	0.000	0.000	0.000
177	A	178	LEU	0	0.019	0.008	34.456	0.213	0.213	0.000	0.000	0.000	0.000
178	A	179	ARG	1	0.878	0.944	29.076	10.383	10.383	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.017	0.019	34.966	0.140	0.140	0.000	0.000	0.000	0.000
180	A	181	MET	0	-0.005	0.008	36.590	0.113	0.113	0.000	0.000	0.000	0.000
181	A	182	ALA	0	0.020	0.013	38.257	0.176	0.176	0.000	0.000	0.000	0.000
182	A	183	GLU	-1	-0.943	-0.977	37.771	-8.120	-8.120	0.000	0.000	0.000	0.000
183	A	184	THR	0	-0.072	-0.052	39.877	0.168	0.168	0.000	0.000	0.000	0.000
184	A	185	ASP	-1	-0.936	-0.967	42.350	-7.143	-7.143	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.091	-0.052	43.288	0.200	0.200	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.005	0.026	42.870	0.078	0.078	0.000	0.000	0.000	0.000
187	A	188	VAL	0	-0.027	-0.018	40.481	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	189	ASN	0	0.050	0.031	32.758	-0.270	-0.270	0.000	0.000	0.000	0.000
189	A	190	THR	0	-0.007	0.004	36.010	0.106	0.106	0.000	0.000	0.000	0.000
190	A	191	SER	0	0.010	-0.011	31.520	-0.250	-0.250	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.028	-0.019	27.883	0.255	0.255	0.000	0.000	0.000	0.000
192	A	193	GLU	-1	-0.872	-0.934	30.230	-10.094	-10.094	0.000	0.000	0.000	0.000
193	A	194	GLN	0	0.044	0.028	31.684	0.151	0.151	0.000	0.000	0.000	0.000
194	A	195	VAL	0	0.005	-0.001	33.507	0.204	0.204	0.000	0.000	0.000	0.000
195	A	196	MET	0	-0.018	-0.007	28.442	0.068	0.068	0.000	0.000	0.000	0.000
196	A	197	HIS	0	-0.020	-0.026	33.980	0.056	0.056	0.000	0.000	0.000	0.000
197	A	198	LEU	0	0.001	0.000	36.614	0.232	0.232	0.000	0.000	0.000	0.000
198	A	199	MET	0	-0.038	-0.003	33.216	0.097	0.097	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.017	0.016	36.900	0.178	0.178	0.000	0.000	0.000	0.000
200	A	201	PRO	0	0.031	0.014	39.321	0.134	0.134	0.000	0.000	0.000	0.000
201	A	202	PHE	0	0.002	0.005	41.157	0.149	0.149	0.000	0.000	0.000	0.000
202	A	203	PHE	0	0.009	-0.016	35.782	0.084	0.084	0.000	0.000	0.000	0.000
203	A	204	ALA	0	0.029	0.017	41.641	0.089	0.089	0.000	0.000	0.000	0.000
204	A	205	ALA	0	-0.015	-0.005	43.641	0.148	0.148	0.000	0.000	0.000	0.000
205	A	206	GLY	0	0.002	-0.002	45.125	0.129	0.129	0.000	0.000	0.000	0.000
206	A	207	MET	0	-0.048	-0.038	41.867	0.049	0.049	0.000	0.000	0.000	0.000
207	A	208	ARG	1	0.803	0.846	45.224	7.029	7.029	0.000	0.000	0.000	0.000
208	A	209	ALA	0	-0.011	0.022	48.530	0.147	0.147	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.887	-0.933	50.614	-5.714	-5.714	0.000	0.000	0.000	0.000
210	A	211	SER	0	-0.071	-0.059	51.826	-0.083	-0.083	0.000	0.000	0.000	0.000
211	A	212	GLY	0	0.024	0.007	51.688	0.092	0.092	0.000	0.000	0.000	0.000
212	A	213	ILE	0	-0.130	-0.079	50.337	-0.056	-0.056	0.000	0.000	0.000	0.000
213	A	214	ASP	-2	-1.882	-1.917	54.614	-11.077	-11.077	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)