FMO DATABASE

FMODB ID: 5Y21Z

Calculation Name: 3FBT-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FBT

Chain ID: A

ChEMBL ID:

UniProt ID: Q97KM0

Base Structure: X-ray

Registration Date: 2025-10-04

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	272
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3742404.844948
FMO2-HF: Nuclear repulsion	3636517.891261
FMO2-HF: Total energy	-105886.953687
FMO2-MP2: Total energy	-106198.714986

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:96:LEU)

Summations of interaction energy for fragment #1(A:96:LEU)

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.
13.466	17.052	2.273	-2.395	-3.464	-0.01

Interaction energy analysis for fragmet #1(A:96:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.878 / q_NPA : 0.930

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	98	THR	0	0.030	0.015	2.799	-7.392	-4.331	0.422	-1.699	-1.784	-0.013
32	A	127	LYS	1	0.867	0.930	2.150	57.387	57.912	1.851	-0.696	-1.680	0.003
4	A	99	SER	0	0.020	0.027	5.511	-0.179	-0.179	0.000	0.000	0.000	0.000
5	A	100	ILE	0	0.014	0.011	7.932	1.698	1.698	0.000	0.000	0.000	0.000
6	A	101	TYR	0	0.039	0.003	10.260	-0.405	-0.405	0.000	0.000	0.000	0.000
7	A	102	GLY	0	0.021	-0.005	14.429	-0.063	-0.063	0.000	0.000	0.000	0.000
8	A	103	LEU	0	-0.060	-0.005	18.007	0.434	0.434	0.000	0.000	0.000	0.000
9	A	104	ILE	0	0.033	0.017	21.802	-0.028	-0.028	0.000	0.000	0.000	0.000
10	A	105	GLY	0	0.001	-0.014	23.842	0.415	0.415	0.000	0.000	0.000	0.000
11	A	106	GLU	-1	-0.858	-0.907	27.494	-9.423	-9.423	0.000	0.000	0.000	0.000
12	A	107	LYS	1	0.863	0.911	29.765	9.969	9.969	0.000	0.000	0.000	0.000
13	A	108	LEU	0	-0.069	-0.026	24.547	0.088	0.088	0.000	0.000	0.000	0.000
14	A	109	GLY	0	0.026	0.024	28.485	0.077	0.077	0.000	0.000	0.000	0.000
15	A	110	HIS	0	0.008	-0.005	27.247	-0.393	-0.393	0.000	0.000	0.000	0.000
16	A	111	SER	0	0.046	0.014	25.112	0.225	0.225	0.000	0.000	0.000	0.000
17	A	112	HIS	0	0.081	0.038	24.548	-0.658	-0.658	0.000	0.000	0.000	0.000
18	A	113	SER	0	0.034	0.013	22.915	-0.269	-0.269	0.000	0.000	0.000	0.000
19	A	114	SER	0	-0.027	-0.009	19.803	-0.513	-0.513	0.000	0.000	0.000	0.000
20	A	115	TYR	0	0.015	-0.003	19.032	-0.836	-0.836	0.000	0.000	0.000	0.000
21	A	116	ILE	0	0.060	0.034	20.235	-0.317	-0.317	0.000	0.000	0.000	0.000
22	A	117	HIS	1	0.813	0.884	16.942	14.854	14.854	0.000	0.000	0.000	0.000
23	A	118	LYS	1	0.846	0.930	15.461	15.471	15.471	0.000	0.000	0.000	0.000
24	A	119	LEU	0	-0.009	-0.011	15.612	-0.593	-0.593	0.000	0.000	0.000	0.000
25	A	120	ILE	0	0.030	0.020	15.730	0.008	0.008	0.000	0.000	0.000	0.000
26	A	121	PHE	0	-0.043	-0.024	11.631	-0.392	-0.392	0.000	0.000	0.000	0.000
27	A	122	GLU	-1	-0.851	-0.929	12.214	-17.324	-17.324	0.000	0.000	0.000	0.000
28	A	123	LYS	1	0.824	0.914	13.868	13.210	13.210	0.000	0.000	0.000	0.000
29	A	124	VAL	0	-0.010	0.001	12.450	0.410	0.410	0.000	0.000	0.000	0.000
30	A	125	GLY	0	-0.003	0.019	10.567	-0.518	-0.518	0.000	0.000	0.000	0.000
31	A	126	ILE	0	-0.036	-0.009	8.191	-2.399	-2.399	0.000	0.000	0.000	0.000
33	A	128	GLY	0	0.007	-0.018	6.664	-3.367	-3.367	0.000	0.000	0.000	0.000
34	A	129	ILE	0	-0.041	-0.009	9.355	0.988	0.988	0.000	0.000	0.000	0.000
35	A	130	TYR	0	-0.002	-0.023	12.363	0.211	0.211	0.000	0.000	0.000	0.000
36	A	131	ASN	0	-0.008	-0.001	15.624	0.618	0.618	0.000	0.000	0.000	0.000
37	A	132	LEU	0	-0.010	-0.001	18.041	0.305	0.305	0.000	0.000	0.000	0.000
38	A	133	PHE	0	0.011	-0.008	16.174	-0.291	-0.291	0.000	0.000	0.000	0.000
39	A	134	GLU	-1	-0.805	-0.896	22.423	-10.569	-10.569	0.000	0.000	0.000	0.000
40	A	135	VAL	0	0.010	0.009	23.926	-0.284	-0.284	0.000	0.000	0.000	0.000
41	A	136	PRO	0	0.028	0.038	26.976	0.298	0.298	0.000	0.000	0.000	0.000
42	A	137	LYS	1	0.896	0.920	30.064	8.776	8.776	0.000	0.000	0.000	0.000
43	A	138	GLU	-1	-0.894	-0.963	31.937	-9.886	-9.886	0.000	0.000	0.000	0.000
44	A	139	LYS	1	0.944	0.991	27.327	10.476	10.476	0.000	0.000	0.000	0.000
45	A	140	LEU	0	-0.001	0.017	25.763	-0.555	-0.555	0.000	0.000	0.000	0.000
46	A	141	LYS	1	0.940	0.988	25.296	10.560	10.560	0.000	0.000	0.000	0.000
47	A	142	GLU	-1	-0.817	-0.924	24.674	-11.729	-11.729	0.000	0.000	0.000	0.000
48	A	143	SER	0	-0.037	-0.013	22.250	-0.831	-0.831	0.000	0.000	0.000	0.000
49	A	144	VAL	0	-0.008	-0.003	20.659	-0.900	-0.900	0.000	0.000	0.000	0.000
50	A	145	ASP	-1	-0.840	-0.928	20.179	-13.542	-13.542	0.000	0.000	0.000	0.000
51	A	146	THR	0	-0.039	-0.035	17.761	-0.836	-0.836	0.000	0.000	0.000	0.000
52	A	147	PHE	0	-0.027	-0.024	15.993	-1.174	-1.174	0.000	0.000	0.000	0.000
53	A	148	LYS	1	0.896	0.955	15.037	12.700	12.700	0.000	0.000	0.000	0.000
54	A	149	ILE	0	-0.036	-0.005	15.107	-0.921	-0.921	0.000	0.000	0.000	0.000
55	A	150	ILE	0	-0.073	-0.043	12.681	-1.375	-1.375	0.000	0.000	0.000	0.000
56	A	151	LYS	1	0.872	0.936	8.913	25.028	25.028	0.000	0.000	0.000	0.000
57	A	152	CYS	0	-0.038	0.005	10.262	-1.667	-1.667	0.000	0.000	0.000	0.000
58	A	153	GLY	0	0.027	0.022	11.522	0.302	0.302	0.000	0.000	0.000	0.000
59	A	154	GLY	0	0.021	-0.007	12.082	0.941	0.941	0.000	0.000	0.000	0.000
60	A	155	LEU	0	-0.031	-0.007	15.808	-0.307	-0.307	0.000	0.000	0.000	0.000
61	A	156	ASN	0	0.030	0.026	19.076	0.146	0.146	0.000	0.000	0.000	0.000
62	A	157	VAL	0	-0.008	0.001	22.155	-0.159	-0.159	0.000	0.000	0.000	0.000
63	A	158	THR	0	0.020	-0.004	25.321	0.557	0.557	0.000	0.000	0.000	0.000
64	A	159	ILE	0	-0.040	-0.007	28.579	0.140	0.140	0.000	0.000	0.000	0.000
65	A	160	PRO	0	-0.006	-0.016	30.652	-0.226	-0.226	0.000	0.000	0.000	0.000
66	A	161	TYR	0	0.032	-0.030	27.633	0.366	0.366	0.000	0.000	0.000	0.000
67	A	162	LYS	1	0.927	0.981	28.506	9.847	9.847	0.000	0.000	0.000	0.000
68	A	163	VAL	0	0.000	0.013	30.112	0.056	0.056	0.000	0.000	0.000	0.000
69	A	164	GLU	-1	-0.818	-0.906	31.458	-9.091	-9.091	0.000	0.000	0.000	0.000
70	A	165	VAL	0	0.021	0.006	25.056	-0.069	-0.069	0.000	0.000	0.000	0.000
71	A	166	MET	0	-0.059	-0.033	27.347	-0.147	-0.147	0.000	0.000	0.000	0.000
72	A	167	LYS	1	0.833	0.907	29.564	9.135	9.135	0.000	0.000	0.000	0.000
73	A	168	GLU	-1	-0.884	-0.944	25.102	-11.023	-11.023	0.000	0.000	0.000	0.000
74	A	169	LEU	0	-0.086	-0.033	23.791	-0.538	-0.538	0.000	0.000	0.000	0.000
75	A	170	TYR	0	-0.016	-0.003	21.167	0.174	0.174	0.000	0.000	0.000	0.000
76	A	171	GLU	-1	-0.923	-0.958	24.626	-11.101	-11.101	0.000	0.000	0.000	0.000
77	A	172	ILE	0	-0.020	-0.017	26.167	-0.311	-0.311	0.000	0.000	0.000	0.000
78	A	173	SER	0	0.023	0.019	26.558	0.399	0.399	0.000	0.000	0.000	0.000
79	A	174	GLU	-1	-0.800	-0.912	28.451	-8.213	-8.213	0.000	0.000	0.000	0.000
80	A	175	LYS	1	0.914	0.960	30.502	8.892	8.892	0.000	0.000	0.000	0.000
81	A	176	ALA	0	0.036	0.022	28.568	0.182	0.182	0.000	0.000	0.000	0.000
82	A	177	ARG	1	0.938	0.969	30.700	8.404	8.404	0.000	0.000	0.000	0.000
83	A	178	LYS	1	0.827	0.906	33.287	8.256	8.256	0.000	0.000	0.000	0.000
84	A	179	ILE	0	-0.010	0.005	32.014	0.174	0.174	0.000	0.000	0.000	0.000
85	A	180	GLY	0	0.022	0.019	34.545	0.137	0.137	0.000	0.000	0.000	0.000
86	A	181	ALA	0	-0.059	-0.050	31.879	0.033	0.033	0.000	0.000	0.000	0.000
87	A	182	VAL	0	0.001	0.024	25.704	-0.029	-0.029	0.000	0.000	0.000	0.000
88	A	183	ASN	0	-0.029	-0.005	25.924	-0.159	-0.159	0.000	0.000	0.000	0.000
89	A	184	THR	0	0.001	-0.003	20.751	-0.483	-0.483	0.000	0.000	0.000	0.000
90	A	185	LEU	0	-0.009	-0.006	20.136	0.427	0.427	0.000	0.000	0.000	0.000
91	A	186	LYS	1	0.825	0.909	15.521	15.584	15.584	0.000	0.000	0.000	0.000
92	A	187	PHE	0	0.030	0.012	14.730	0.685	0.685	0.000	0.000	0.000	0.000
93	A	188	SER	0	0.021	0.000	15.486	-0.571	-0.571	0.000	0.000	0.000	0.000
94	A	189	ARG	1	0.910	0.942	16.142	15.103	15.103	0.000	0.000	0.000	0.000
95	A	190	GLU	-1	-0.901	-0.938	17.137	-12.394	-12.394	0.000	0.000	0.000	0.000
96	A	191	GLY	0	0.008	-0.004	19.376	0.425	0.425	0.000	0.000	0.000	0.000
97	A	192	ILE	0	-0.036	-0.012	18.762	-0.749	-0.749	0.000	0.000	0.000	0.000
98	A	193	SER	0	0.069	0.048	20.951	0.457	0.457	0.000	0.000	0.000	0.000
99	A	194	GLY	0	0.000	0.000	22.254	-0.401	-0.401	0.000	0.000	0.000	0.000
100	A	195	PHE	0	0.023	-0.009	21.624	0.535	0.535	0.000	0.000	0.000	0.000
101	A	196	ASN	0	-0.026	-0.036	25.465	0.087	0.087	0.000	0.000	0.000	0.000
102	A	197	THR	0	0.085	0.037	22.981	0.385	0.385	0.000	0.000	0.000	0.000
103	A	198	ASP	-1	-0.872	-0.935	26.440	-10.274	-10.274	0.000	0.000	0.000	0.000
104	A	199	TYR	0	-0.043	-0.049	29.490	0.126	0.126	0.000	0.000	0.000	0.000
105	A	200	ILE	0	-0.010	0.002	25.829	0.215	0.215	0.000	0.000	0.000	0.000
106	A	201	GLY	0	0.038	0.013	28.677	0.090	0.090	0.000	0.000	0.000	0.000
107	A	202	PHE	0	0.035	-0.002	29.313	0.193	0.193	0.000	0.000	0.000	0.000
108	A	203	GLY	0	0.066	0.021	32.682	0.197	0.197	0.000	0.000	0.000	0.000
109	A	204	LYS	1	0.943	0.982	27.107	10.492	10.492	0.000	0.000	0.000	0.000
110	A	205	MET	0	0.008	0.021	31.562	0.091	0.091	0.000	0.000	0.000	0.000
111	A	206	LEU	0	-0.024	-0.011	33.619	0.197	0.197	0.000	0.000	0.000	0.000
112	A	207	SER	0	-0.027	-0.026	33.834	0.242	0.242	0.000	0.000	0.000	0.000
113	A	208	LYS	1	0.747	0.868	30.392	9.470	9.470	0.000	0.000	0.000	0.000
114	A	209	PHE	0	0.016	0.007	34.299	0.154	0.154	0.000	0.000	0.000	0.000
115	A	210	ARG	1	0.933	0.977	35.799	8.192	8.192	0.000	0.000	0.000	0.000
116	A	211	VAL	0	-0.031	-0.007	39.823	0.235	0.235	0.000	0.000	0.000	0.000
117	A	212	GLU	-1	-0.842	-0.903	40.905	-7.164	-7.164	0.000	0.000	0.000	0.000
118	A	213	ILE	0	-0.002	-0.018	40.461	0.056	0.056	0.000	0.000	0.000	0.000
119	A	214	LYS	1	0.999	1.003	43.435	6.650	6.650	0.000	0.000	0.000	0.000
120	A	215	ASN	0	-0.103	-0.076	44.989	0.117	0.117	0.000	0.000	0.000	0.000
121	A	216	ASN	0	0.010	0.013	46.578	0.185	0.185	0.000	0.000	0.000	0.000
122	A	217	ILE	0	-0.017	-0.004	48.248	-0.075	-0.075	0.000	0.000	0.000	0.000
123	A	218	CYS	0	-0.034	-0.007	44.923	-0.080	-0.080	0.000	0.000	0.000	0.000
124	A	219	VAL	0	0.026	0.007	46.647	0.060	0.060	0.000	0.000	0.000	0.000
125	A	220	VAL	0	0.009	0.003	41.703	-0.132	-0.132	0.000	0.000	0.000	0.000
126	A	221	LEU	0	0.007	0.017	44.152	0.135	0.135	0.000	0.000	0.000	0.000
127	A	222	GLY	0	0.002	-0.011	43.328	-0.181	-0.181	0.000	0.000	0.000	0.000
128	A	223	SER	0	0.043	0.017	42.925	-0.078	-0.078	0.000	0.000	0.000	0.000
129	A	224	GLY	0	0.003	0.011	39.621	-0.076	-0.076	0.000	0.000	0.000	0.000
130	A	225	GLY	0	0.010	-0.003	35.759	-0.026	-0.026	0.000	0.000	0.000	0.000
131	A	226	ALA	0	0.007	-0.004	33.414	-0.133	-0.133	0.000	0.000	0.000	0.000
132	A	227	ALA	0	0.057	0.033	35.121	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	228	ARG	1	0.948	0.987	35.161	8.577	8.577	0.000	0.000	0.000	0.000
134	A	229	ALA	0	-0.007	0.000	33.131	0.050	0.050	0.000	0.000	0.000	0.000
135	A	230	VAL	0	0.015	0.009	35.064	0.030	0.030	0.000	0.000	0.000	0.000
136	A	231	LEU	0	0.006	0.004	37.566	0.095	0.095	0.000	0.000	0.000	0.000
137	A	232	GLN	0	-0.033	-0.023	36.220	0.187	0.187	0.000	0.000	0.000	0.000
138	A	233	TYR	0	0.018	0.015	34.274	-0.027	-0.027	0.000	0.000	0.000	0.000
139	A	234	LEU	0	-0.009	-0.019	37.526	0.108	0.108	0.000	0.000	0.000	0.000
140	A	235	LYS	1	0.842	0.900	41.114	7.205	7.205	0.000	0.000	0.000	0.000
141	A	236	ASP	-1	-0.860	-0.906	36.906	-7.883	-7.883	0.000	0.000	0.000	0.000
142	A	237	ASN	0	-0.058	-0.029	37.115	0.013	0.013	0.000	0.000	0.000	0.000
143	A	238	PHE	0	-0.037	-0.020	41.028	0.159	0.159	0.000	0.000	0.000	0.000
144	A	239	ALA	0	0.049	0.040	44.493	0.128	0.128	0.000	0.000	0.000	0.000
145	A	240	LYS	1	0.792	0.903	46.159	5.988	5.988	0.000	0.000	0.000	0.000
146	A	241	ASP	-1	-0.787	-0.887	49.286	-5.792	-5.792	0.000	0.000	0.000	0.000
147	A	242	ILE	0	-0.009	0.007	43.977	-0.107	-0.107	0.000	0.000	0.000	0.000
148	A	243	TYR	0	0.002	-0.003	47.746	0.093	0.093	0.000	0.000	0.000	0.000
149	A	244	VAL	0	-0.022	-0.012	45.081	-0.163	-0.163	0.000	0.000	0.000	0.000
150	A	245	VAL	0	0.030	0.024	47.340	0.105	0.105	0.000	0.000	0.000	0.000
151	A	246	THR	0	-0.051	-0.044	47.630	-0.179	-0.179	0.000	0.000	0.000	0.000
152	A	247	ARG	1	0.959	0.961	45.690	6.776	6.776	0.000	0.000	0.000	0.000
153	A	248	ASN	0	-0.036	-0.019	49.698	0.067	0.067	0.000	0.000	0.000	0.000
154	A	249	PRO	0	0.133	0.063	50.597	-0.149	-0.149	0.000	0.000	0.000	0.000
155	A	250	GLU	-1	-0.836	-0.891	52.052	-5.763	-5.763	0.000	0.000	0.000	0.000
156	A	251	LYS	1	0.959	0.977	45.950	6.680	6.680	0.000	0.000	0.000	0.000
157	A	252	THR	0	-0.053	-0.040	46.240	-0.198	-0.198	0.000	0.000	0.000	0.000
158	A	253	SER	0	-0.006	-0.020	47.777	-0.080	-0.080	0.000	0.000	0.000	0.000
159	A	254	GLU	-1	-0.909	-0.944	49.308	-6.023	-6.023	0.000	0.000	0.000	0.000
160	A	255	ILE	0	-0.124	-0.049	43.182	-0.127	-0.127	0.000	0.000	0.000	0.000
161	A	256	TYR	0	-0.067	-0.065	40.792	-0.217	-0.217	0.000	0.000	0.000	0.000
162	A	257	GLY	0	0.069	0.037	46.136	0.065	0.065	0.000	0.000	0.000	0.000
163	A	258	GLU	-1	-0.877	-0.902	44.263	-6.798	-6.798	0.000	0.000	0.000	0.000
164	A	259	PHE	0	-0.028	-0.021	42.646	-0.028	-0.028	0.000	0.000	0.000	0.000
165	A	260	LYS	1	0.875	0.925	48.374	5.877	5.877	0.000	0.000	0.000	0.000
166	A	261	VAL	0	-0.047	-0.023	48.307	-0.056	-0.056	0.000	0.000	0.000	0.000
167	A	262	ILE	0	-0.007	0.012	50.725	0.110	0.110	0.000	0.000	0.000	0.000
168	A	263	SER	0	-0.002	-0.045	51.783	-0.128	-0.128	0.000	0.000	0.000	0.000
169	A	264	TYR	0	-0.030	-0.036	47.355	-0.049	-0.049	0.000	0.000	0.000	0.000
170	A	265	ASP	-1	-0.868	-0.918	53.833	-5.424	-5.424	0.000	0.000	0.000	0.000
171	A	266	GLU	-1	-0.824	-0.865	55.918	-5.491	-5.491	0.000	0.000	0.000	0.000
172	A	267	LEU	0	-0.012	-0.008	50.663	0.017	0.017	0.000	0.000	0.000	0.000
173	A	268	SER	0	-0.058	-0.037	54.743	0.039	0.039	0.000	0.000	0.000	0.000
174	A	269	ASN	0	-0.016	-0.012	57.466	0.134	0.134	0.000	0.000	0.000	0.000
175	A	270	LEU	0	-0.046	0.001	53.074	0.047	0.047	0.000	0.000	0.000	0.000
176	A	271	LYS	1	0.873	0.913	55.060	5.479	5.479	0.000	0.000	0.000	0.000
177	A	272	GLY	0	0.009	-0.004	51.955	0.012	0.012	0.000	0.000	0.000	0.000
178	A	273	ASP	-1	-0.818	-0.885	49.214	-5.932	-5.932	0.000	0.000	0.000	0.000
179	A	274	VAL	0	0.012	0.000	43.470	-0.060	-0.060	0.000	0.000	0.000	0.000
180	A	275	ILE	0	-0.010	0.012	46.263	0.009	0.009	0.000	0.000	0.000	0.000
181	A	276	ILE	0	0.017	-0.001	40.144	-0.132	-0.132	0.000	0.000	0.000	0.000
182	A	277	ASN	0	0.022	0.013	40.709	0.208	0.208	0.000	0.000	0.000	0.000
183	A	278	CYS	0	-0.043	-0.014	39.121	-0.280	-0.280	0.000	0.000	0.000	0.000
184	A	279	THR	0	-0.053	-0.039	39.836	-0.058	-0.058	0.000	0.000	0.000	0.000
185	A	280	PRO	0	-0.004	-0.012	38.891	-0.053	-0.053	0.000	0.000	0.000	0.000
186	A	281	LYS	1	0.821	0.901	40.267	6.549	6.549	0.000	0.000	0.000	0.000
187	A	282	GLY	0	0.071	0.046	42.536	-0.035	-0.035	0.000	0.000	0.000	0.000
188	A	283	MET	0	0.002	0.008	34.379	-0.124	-0.124	0.000	0.000	0.000	0.000
189	A	284	TYR	0	0.055	0.044	37.084	0.113	0.113	0.000	0.000	0.000	0.000
190	A	285	PRO	0	-0.064	-0.043	38.102	-0.168	-0.168	0.000	0.000	0.000	0.000
191	A	286	LYS	1	0.903	0.941	41.167	7.343	7.343	0.000	0.000	0.000	0.000
192	A	287	GLU	-1	-0.898	-0.948	40.285	-7.594	-7.594	0.000	0.000	0.000	0.000
193	A	288	GLY	0	0.020	0.010	43.132	0.057	0.057	0.000	0.000	0.000	0.000
194	A	289	GLU	-1	-0.896	-0.937	45.923	-6.520	-6.520	0.000	0.000	0.000	0.000
195	A	290	SER	0	0.032	-0.014	46.021	-0.189	-0.189	0.000	0.000	0.000	0.000
196	A	291	PRO	0	-0.092	-0.048	45.168	0.092	0.092	0.000	0.000	0.000	0.000
197	A	292	VAL	0	-0.002	-0.005	47.798	0.099	0.099	0.000	0.000	0.000	0.000
198	A	293	ASP	-1	-0.797	-0.874	50.753	-5.833	-5.833	0.000	0.000	0.000	0.000
199	A	294	LYS	1	0.849	0.916	52.695	5.683	5.683	0.000	0.000	0.000	0.000
200	A	295	GLU	-1	-0.926	-0.962	53.731	-5.370	-5.370	0.000	0.000	0.000	0.000
201	A	296	VAL	0	-0.011	-0.003	52.148	0.042	0.042	0.000	0.000	0.000	0.000
202	A	297	VAL	0	0.002	-0.009	48.812	-0.026	-0.026	0.000	0.000	0.000	0.000
203	A	298	ALA	0	-0.004	-0.009	51.459	-0.039	-0.039	0.000	0.000	0.000	0.000
204	A	299	LYS	1	0.784	0.913	53.904	5.533	5.533	0.000	0.000	0.000	0.000
205	A	300	PHE	0	0.004	0.015	49.477	0.047	0.047	0.000	0.000	0.000	0.000
206	A	301	SER	0	-0.021	-0.013	49.350	0.027	0.027	0.000	0.000	0.000	0.000
207	A	302	SER	0	-0.027	-0.025	44.140	-0.098	-0.098	0.000	0.000	0.000	0.000
208	A	303	ALA	0	0.001	0.004	44.921	0.049	0.049	0.000	0.000	0.000	0.000
209	A	304	VAL	0	0.003	-0.001	38.728	-0.111	-0.111	0.000	0.000	0.000	0.000
210	A	305	ASP	-1	-0.749	-0.867	39.452	-7.555	-7.555	0.000	0.000	0.000	0.000
211	A	306	LEU	0	-0.005	-0.017	34.817	-0.193	-0.193	0.000	0.000	0.000	0.000
212	A	307	ILE	0	-0.054	-0.016	34.669	-0.355	-0.355	0.000	0.000	0.000	0.000
213	A	308	TYR	0	-0.024	-0.008	29.817	0.014	0.014	0.000	0.000	0.000	0.000
214	A	309	ASN	0	0.017	0.016	33.107	0.056	0.056	0.000	0.000	0.000	0.000
215	A	310	PRO	0	0.034	0.017	35.267	-0.026	-0.026	0.000	0.000	0.000	0.000
216	A	311	VAL	0	0.030	0.009	35.049	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	312	GLU	-1	-0.834	-0.889	37.652	-6.701	-6.701	0.000	0.000	0.000	0.000
218	A	313	THR	0	0.032	0.003	40.160	0.090	0.090	0.000	0.000	0.000	0.000
219	A	314	LEU	0	-0.014	-0.011	42.656	0.105	0.105	0.000	0.000	0.000	0.000
220	A	315	PHE	0	0.003	-0.003	43.313	0.144	0.144	0.000	0.000	0.000	0.000
221	A	316	LEU	0	0.005	0.005	40.158	0.105	0.105	0.000	0.000	0.000	0.000
222	A	317	LYS	1	0.946	0.993	44.730	6.504	6.504	0.000	0.000	0.000	0.000
223	A	318	TYR	0	-0.005	-0.010	47.275	0.122	0.122	0.000	0.000	0.000	0.000
224	A	319	ALA	0	0.031	0.030	46.376	0.132	0.132	0.000	0.000	0.000	0.000
225	A	320	ARG	1	0.884	0.918	45.974	6.632	6.632	0.000	0.000	0.000	0.000
226	A	321	GLU	-1	-0.946	-0.995	48.394	-5.886	-5.886	0.000	0.000	0.000	0.000
227	A	322	SER	0	-0.056	-0.048	51.349	0.206	0.206	0.000	0.000	0.000	0.000
228	A	323	GLY	0	-0.012	0.010	51.121	0.069	0.069	0.000	0.000	0.000	0.000
229	A	324	VAL	0	-0.043	0.000	47.610	-0.036	-0.036	0.000	0.000	0.000	0.000
230	A	325	LYS	1	0.831	0.907	42.262	6.934	6.934	0.000	0.000	0.000	0.000
231	A	326	ALA	0	0.031	0.017	43.036	-0.050	-0.050	0.000	0.000	0.000	0.000
232	A	327	VAL	0	-0.018	-0.007	37.332	-0.082	-0.082	0.000	0.000	0.000	0.000
233	A	328	ASN	0	0.017	0.005	35.105	-0.147	-0.147	0.000	0.000	0.000	0.000
234	A	329	GLY	0	0.064	0.016	34.220	-0.108	-0.108	0.000	0.000	0.000	0.000
235	A	330	LEU	0	-0.023	-0.003	28.899	-0.328	-0.328	0.000	0.000	0.000	0.000
236	A	331	TYR	0	0.025	-0.017	28.923	-0.324	-0.324	0.000	0.000	0.000	0.000
237	A	332	MET	0	-0.037	0.018	29.141	-0.162	-0.162	0.000	0.000	0.000	0.000
238	A	333	LEU	0	-0.028	-0.016	26.567	-0.322	-0.322	0.000	0.000	0.000	0.000
239	A	334	VAL	0	0.015	0.003	23.902	-0.488	-0.488	0.000	0.000	0.000	0.000
240	A	335	SER	0	0.005	-0.008	24.104	-0.432	-0.432	0.000	0.000	0.000	0.000
241	A	336	GLN	0	-0.060	-0.023	24.270	-0.635	-0.635	0.000	0.000	0.000	0.000
242	A	337	ALA	0	0.012	0.014	21.383	-0.401	-0.401	0.000	0.000	0.000	0.000
243	A	338	ALA	0	0.048	0.015	20.273	-0.685	-0.685	0.000	0.000	0.000	0.000
244	A	339	ALA	0	0.035	0.014	20.112	-0.444	-0.444	0.000	0.000	0.000	0.000
245	A	340	SER	0	-0.084	-0.049	20.054	-0.068	-0.068	0.000	0.000	0.000	0.000
246	A	341	GLU	-1	-0.744	-0.859	14.617	-18.520	-18.520	0.000	0.000	0.000	0.000
247	A	342	GLU	-1	-0.881	-0.927	15.966	-13.188	-13.188	0.000	0.000	0.000	0.000
248	A	343	ILE	0	-0.015	-0.008	17.564	-0.288	-0.288	0.000	0.000	0.000	0.000
249	A	344	TRP	0	-0.102	-0.055	14.298	-0.270	-0.270	0.000	0.000	0.000	0.000
250	A	345	ASN	0	-0.022	-0.021	11.530	-2.100	-2.100	0.000	0.000	0.000	0.000
251	A	346	ASP	-1	-0.861	-0.892	13.216	-16.634	-16.634	0.000	0.000	0.000	0.000
252	A	347	ILE	0	-0.033	-0.003	13.813	0.009	0.009	0.000	0.000	0.000	0.000
253	A	348	SER	0	-0.035	-0.027	16.709	0.669	0.669	0.000	0.000	0.000	0.000
254	A	349	ILE	0	-0.051	-0.029	17.661	-0.530	-0.530	0.000	0.000	0.000	0.000
255	A	350	ASP	-1	-0.883	-0.933	20.465	-11.620	-11.620	0.000	0.000	0.000	0.000
256	A	351	GLU	-1	-0.900	-0.952	23.134	-9.470	-9.470	0.000	0.000	0.000	0.000
257	A	352	ILE	0	0.036	0.016	24.259	0.061	0.061	0.000	0.000	0.000	0.000
258	A	353	ILE	0	0.024	0.015	18.527	-0.037	-0.037	0.000	0.000	0.000	0.000
259	A	354	VAL	0	-0.027	-0.017	22.566	-0.158	-0.158	0.000	0.000	0.000	0.000
260	A	355	ASP	-1	-0.762	-0.868	24.767	-9.612	-9.612	0.000	0.000	0.000	0.000
261	A	356	GLU	-1	-0.825	-0.901	22.512	-12.206	-12.206	0.000	0.000	0.000	0.000
262	A	357	ILE	0	-0.047	-0.030	19.924	-0.105	-0.105	0.000	0.000	0.000	0.000
263	A	358	PHE	0	-0.024	-0.011	24.426	0.073	0.073	0.000	0.000	0.000	0.000
264	A	359	GLU	-1	-0.839	-0.932	28.000	-9.211	-9.211	0.000	0.000	0.000	0.000
265	A	360	VAL	0	-0.056	-0.020	24.304	0.077	0.077	0.000	0.000	0.000	0.000
266	A	361	LEU	0	-0.077	-0.057	24.259	-0.092	-0.092	0.000	0.000	0.000	0.000
267	A	362	GLU	-1	-0.847	-0.915	28.107	-8.319	-8.319	0.000	0.000	0.000	0.000
268	A	363	GLU	-1	-0.842	-0.914	31.014	-8.453	-8.453	0.000	0.000	0.000	0.000
269	A	364	LYS	1	0.839	0.949	24.587	11.808	11.808	0.000	0.000	0.000	0.000
270	A	365	ILE	0	-0.099	-0.053	30.029	-0.045	-0.045	0.000	0.000	0.000	0.000
271	A	366	LYS	1	0.744	0.854	32.779	8.525	8.525	0.000	0.000	0.000	0.000
272	A	367	SER	-1	-0.985	-0.971	33.271	-8.475	-8.475	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:96:LEU)