FMO DATABASE

FMODB ID: 3M51L

Calculation Name: 6AOO-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6AOO

Chain ID: A

ChEMBL ID:

UniProt ID: P44427

Base Structure: X-ray

Registration Date: 2025-10-06

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	316
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4371293.446052
FMO2-HF: Nuclear repulsion	4256185.180576
FMO2-HF: Total energy	-115108.265477
FMO2-MP2: Total energy	-115447.045252

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:-4:PHE)

Summations of interaction energy for fragment #1(A:-4:PHE)

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.
-77.744	-75.694	0.05	-0.969	-1.13	-0.004

Interaction energy analysis for fragmet #1(A:-4:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.806 / q_NPA : 0.893

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	-2	SER	0	-0.031	-0.031	3.654	0.885	2.469	-0.006	-0.754	-0.823	-0.003
74	A	69	GLY	0	-0.019	-0.005	2.836	-2.829	-2.467	0.056	-0.161	-0.257	-0.001
75	A	70	ALA	0	-0.015	0.006	3.611	1.743	1.847	0.000	-0.054	-0.050	0.000
4	A	-1	ASN	0	-0.022	0.008	5.377	4.161	4.161	0.000	0.000	0.000	0.000
5	A	0	ALA	0	0.002	0.011	7.053	3.792	3.792	0.000	0.000	0.000	0.000
6	A	1	MET	0	-0.001	0.012	7.819	-4.525	-4.525	0.000	0.000	0.000	0.000
7	A	2	LYS	1	0.882	0.938	6.889	39.119	39.119	0.000	0.000	0.000	0.000
8	A	3	VAL	0	0.000	-0.006	9.670	-0.686	-0.686	0.000	0.000	0.000	0.000
9	A	4	ALA	0	0.013	0.010	11.209	0.643	0.643	0.000	0.000	0.000	0.000
10	A	5	VAL	0	-0.017	-0.013	13.040	0.924	0.924	0.000	0.000	0.000	0.000
11	A	6	LEU	0	0.018	0.006	14.439	0.088	0.088	0.000	0.000	0.000	0.000
12	A	7	GLY	0	0.017	-0.005	18.107	0.607	0.607	0.000	0.000	0.000	0.000
13	A	8	ALA	0	-0.024	-0.029	19.621	0.505	0.505	0.000	0.000	0.000	0.000
14	A	9	ALA	0	-0.008	-0.002	21.732	0.348	0.348	0.000	0.000	0.000	0.000
15	A	10	GLY	0	0.057	0.040	25.073	0.627	0.627	0.000	0.000	0.000	0.000
16	A	11	GLY	0	-0.023	-0.019	26.724	-0.139	-0.139	0.000	0.000	0.000	0.000
17	A	12	ILE	0	-0.011	-0.022	25.016	0.135	0.135	0.000	0.000	0.000	0.000
18	A	13	GLY	0	0.049	0.035	23.077	-0.208	-0.208	0.000	0.000	0.000	0.000
19	A	14	GLN	0	-0.022	-0.016	23.287	-0.272	-0.272	0.000	0.000	0.000	0.000
20	A	15	ALA	0	0.001	0.002	25.550	-0.078	-0.078	0.000	0.000	0.000	0.000
21	A	16	LEU	0	-0.006	-0.004	20.413	-0.033	-0.033	0.000	0.000	0.000	0.000
22	A	17	ALA	0	0.002	0.006	20.966	-0.481	-0.481	0.000	0.000	0.000	0.000
23	A	18	LEU	0	0.029	0.015	22.004	-0.288	-0.288	0.000	0.000	0.000	0.000
24	A	19	LEU	0	-0.034	-0.023	24.678	0.006	0.006	0.000	0.000	0.000	0.000
25	A	20	LEU	0	0.011	-0.009	17.909	-0.138	-0.138	0.000	0.000	0.000	0.000
26	A	21	LYS	1	0.834	0.932	20.552	14.307	14.307	0.000	0.000	0.000	0.000
27	A	22	LEU	0	-0.020	0.006	21.609	0.178	0.178	0.000	0.000	0.000	0.000
28	A	23	GLN	0	-0.086	-0.044	22.810	0.105	0.105	0.000	0.000	0.000	0.000
29	A	24	LEU	0	-0.029	-0.005	16.117	-0.151	-0.151	0.000	0.000	0.000	0.000
30	A	25	PRO	0	0.005	0.003	16.436	0.666	0.666	0.000	0.000	0.000	0.000
31	A	26	ALA	0	0.006	0.010	17.208	-0.702	-0.702	0.000	0.000	0.000	0.000
32	A	27	GLY	0	-0.008	-0.006	14.651	-0.382	-0.382	0.000	0.000	0.000	0.000
33	A	28	THR	0	-0.067	-0.035	12.960	-2.001	-2.001	0.000	0.000	0.000	0.000
34	A	29	ASP	-1	-0.849	-0.918	9.773	-26.798	-26.798	0.000	0.000	0.000	0.000
35	A	30	LEU	0	-0.032	-0.022	12.500	-0.541	-0.541	0.000	0.000	0.000	0.000
36	A	31	SER	0	-0.032	-0.012	11.895	0.287	0.287	0.000	0.000	0.000	0.000
37	A	32	LEU	0	0.001	-0.005	13.957	0.128	0.128	0.000	0.000	0.000	0.000
38	A	33	TYR	0	0.043	-0.010	16.133	-0.126	-0.126	0.000	0.000	0.000	0.000
39	A	34	ASP	-1	-0.798	-0.909	17.997	-12.975	-12.975	0.000	0.000	0.000	0.000
40	A	35	ILE	0	0.008	0.029	21.400	0.018	0.018	0.000	0.000	0.000	0.000
41	A	36	ALA	0	0.017	0.009	23.346	0.230	0.230	0.000	0.000	0.000	0.000
42	A	37	PRO	0	0.038	0.008	24.700	-0.421	-0.421	0.000	0.000	0.000	0.000
43	A	38	VAL	0	0.012	0.005	26.323	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	39	THR	0	-0.007	0.006	20.309	0.159	0.159	0.000	0.000	0.000	0.000
45	A	40	PRO	0	-0.010	-0.007	21.782	-0.375	-0.375	0.000	0.000	0.000	0.000
46	A	41	GLY	0	0.029	0.021	22.750	0.008	0.008	0.000	0.000	0.000	0.000
47	A	42	VAL	0	0.014	0.001	23.439	0.102	0.102	0.000	0.000	0.000	0.000
48	A	43	ALA	0	-0.007	-0.004	20.079	-0.095	-0.095	0.000	0.000	0.000	0.000
49	A	44	VAL	0	-0.019	0.001	22.020	-0.184	-0.184	0.000	0.000	0.000	0.000
50	A	45	ASP	-1	-0.895	-0.926	24.414	-11.075	-11.075	0.000	0.000	0.000	0.000
51	A	46	VAL	0	0.016	-0.006	22.063	0.008	0.008	0.000	0.000	0.000	0.000
52	A	47	SER	0	-0.082	-0.074	21.963	-0.137	-0.137	0.000	0.000	0.000	0.000
53	A	48	HIS	0	-0.058	-0.028	23.049	0.345	0.345	0.000	0.000	0.000	0.000
54	A	49	ILE	0	0.015	0.022	24.975	0.459	0.459	0.000	0.000	0.000	0.000
55	A	50	PRO	0	-0.006	0.001	24.643	-0.580	-0.580	0.000	0.000	0.000	0.000
56	A	51	THR	0	-0.019	-0.034	22.604	0.108	0.108	0.000	0.000	0.000	0.000
57	A	52	ALA	0	-0.004	-0.001	19.634	-0.285	-0.285	0.000	0.000	0.000	0.000
58	A	53	VAL	0	-0.001	0.011	16.856	-0.860	-0.860	0.000	0.000	0.000	0.000
59	A	54	ASN	0	-0.036	-0.020	13.295	2.493	2.493	0.000	0.000	0.000	0.000
60	A	55	VAL	0	0.004	0.015	15.071	-1.226	-1.226	0.000	0.000	0.000	0.000
61	A	56	LYS	1	0.945	0.975	14.205	20.702	20.702	0.000	0.000	0.000	0.000
62	A	57	GLY	0	0.017	0.009	16.609	-0.434	-0.434	0.000	0.000	0.000	0.000
63	A	58	PHE	0	-0.029	-0.018	13.066	-0.147	-0.147	0.000	0.000	0.000	0.000
64	A	59	SER	0	-0.021	-0.020	18.073	0.668	0.668	0.000	0.000	0.000	0.000
65	A	60	GLY	0	0.035	0.028	20.466	-0.275	-0.275	0.000	0.000	0.000	0.000
66	A	61	GLU	-1	-0.852	-0.927	20.555	-15.616	-15.616	0.000	0.000	0.000	0.000
67	A	62	ASP	-1	-0.759	-0.856	15.834	-19.750	-19.750	0.000	0.000	0.000	0.000
68	A	63	PRO	0	-0.016	-0.005	14.755	-0.405	-0.405	0.000	0.000	0.000	0.000
69	A	64	THR	0	0.014	-0.005	10.995	-1.760	-1.760	0.000	0.000	0.000	0.000
70	A	65	PRO	0	-0.002	-0.013	10.335	-2.685	-2.685	0.000	0.000	0.000	0.000
71	A	66	ALA	0	-0.052	-0.025	10.731	-1.219	-1.219	0.000	0.000	0.000	0.000
72	A	67	LEU	0	-0.001	-0.020	9.578	-1.219	-1.219	0.000	0.000	0.000	0.000
73	A	68	GLU	-1	-0.925	-0.959	5.065	-44.804	-44.804	0.000	0.000	0.000	0.000
76	A	71	ASP	-1	-0.747	-0.872	6.648	-46.427	-46.427	0.000	0.000	0.000	0.000
77	A	72	VAL	0	-0.041	-0.015	8.618	2.920	2.920	0.000	0.000	0.000	0.000
78	A	73	VAL	0	0.016	0.007	11.212	-0.669	-0.669	0.000	0.000	0.000	0.000
79	A	74	LEU	0	-0.022	-0.001	13.602	1.337	1.337	0.000	0.000	0.000	0.000
80	A	75	ILE	0	0.022	0.013	16.948	0.102	0.102	0.000	0.000	0.000	0.000
81	A	76	SER	0	0.012	-0.001	19.587	0.469	0.469	0.000	0.000	0.000	0.000
82	A	77	ALA	0	0.009	0.024	21.996	0.542	0.542	0.000	0.000	0.000	0.000
83	A	78	GLY	0	0.021	0.026	23.841	0.144	0.144	0.000	0.000	0.000	0.000
84	A	79	VAL	0	-0.054	-0.026	27.356	0.115	0.115	0.000	0.000	0.000	0.000
85	A	80	ALA	0	0.021	0.004	30.332	-0.165	-0.165	0.000	0.000	0.000	0.000
86	A	81	ARG	1	0.921	0.954	32.131	8.599	8.599	0.000	0.000	0.000	0.000
87	A	82	LYS	1	0.976	0.973	34.909	8.889	8.889	0.000	0.000	0.000	0.000
88	A	83	PRO	0	0.042	0.013	38.739	-0.019	-0.019	0.000	0.000	0.000	0.000
89	A	84	GLY	0	0.029	0.037	41.609	0.126	0.126	0.000	0.000	0.000	0.000
90	A	85	MET	0	-0.055	-0.016	36.338	0.029	0.029	0.000	0.000	0.000	0.000
91	A	86	ASP	-1	-0.828	-0.914	38.842	-7.648	-7.648	0.000	0.000	0.000	0.000
92	A	87	ARG	1	0.760	0.847	34.006	8.961	8.961	0.000	0.000	0.000	0.000
93	A	88	SER	0	0.013	0.009	36.019	-0.235	-0.235	0.000	0.000	0.000	0.000
94	A	89	ASP	-1	-0.806	-0.912	35.802	-8.542	-8.542	0.000	0.000	0.000	0.000
95	A	90	LEU	0	-0.063	-0.033	31.959	-0.229	-0.229	0.000	0.000	0.000	0.000
96	A	91	PHE	0	0.033	0.008	30.760	-0.382	-0.382	0.000	0.000	0.000	0.000
97	A	92	ASN	0	-0.036	-0.016	31.426	-0.339	-0.339	0.000	0.000	0.000	0.000
98	A	93	ILE	0	-0.019	0.009	29.952	-0.099	-0.099	0.000	0.000	0.000	0.000
99	A	94	ASN	0	0.025	-0.013	27.197	-0.342	-0.342	0.000	0.000	0.000	0.000
100	A	95	ALA	0	0.006	0.024	26.364	-0.563	-0.563	0.000	0.000	0.000	0.000
101	A	96	GLY	0	0.021	0.001	26.022	-0.408	-0.408	0.000	0.000	0.000	0.000
102	A	97	ILE	0	-0.018	-0.002	23.325	-0.472	-0.472	0.000	0.000	0.000	0.000
103	A	98	VAL	0	-0.003	-0.012	21.533	-0.686	-0.686	0.000	0.000	0.000	0.000
104	A	99	ARG	1	0.946	0.987	20.839	11.425	11.425	0.000	0.000	0.000	0.000
105	A	100	GLY	0	0.030	0.026	20.549	-0.634	-0.634	0.000	0.000	0.000	0.000
106	A	101	LEU	0	-0.032	-0.025	18.030	-0.776	-0.776	0.000	0.000	0.000	0.000
107	A	102	ILE	0	-0.004	-0.005	16.326	-1.350	-1.350	0.000	0.000	0.000	0.000
108	A	103	GLU	-1	-0.898	-0.961	16.084	-15.155	-15.155	0.000	0.000	0.000	0.000
109	A	104	LYS	1	0.803	0.889	14.549	16.440	16.440	0.000	0.000	0.000	0.000
110	A	105	VAL	0	0.000	0.000	11.840	-1.903	-1.903	0.000	0.000	0.000	0.000
111	A	106	ALA	0	-0.018	-0.009	11.283	-2.226	-2.226	0.000	0.000	0.000	0.000
112	A	107	VAL	0	-0.004	0.002	11.800	-0.865	-0.865	0.000	0.000	0.000	0.000
113	A	108	THR	0	-0.048	-0.020	7.958	-1.859	-1.859	0.000	0.000	0.000	0.000
114	A	109	CYS	0	-0.080	-0.033	6.786	-4.745	-4.745	0.000	0.000	0.000	0.000
115	A	110	PRO	0	0.044	0.030	7.798	0.976	0.976	0.000	0.000	0.000	0.000
116	A	111	LYS	1	0.903	0.948	5.902	33.769	33.769	0.000	0.000	0.000	0.000
117	A	112	ALA	0	0.016	0.024	8.467	-0.468	-0.468	0.000	0.000	0.000	0.000
118	A	113	CYS	0	-0.040	-0.015	9.600	2.767	2.767	0.000	0.000	0.000	0.000
119	A	114	VAL	0	0.028	0.005	13.162	0.101	0.101	0.000	0.000	0.000	0.000
120	A	115	GLY	0	0.024	0.011	15.603	1.043	1.043	0.000	0.000	0.000	0.000
121	A	116	ILE	0	-0.036	-0.022	18.761	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	117	ILE	0	-0.001	-0.013	21.084	0.624	0.624	0.000	0.000	0.000	0.000
123	A	118	THR	0	-0.043	-0.037	23.500	0.442	0.442	0.000	0.000	0.000	0.000
124	A	119	ASN	0	0.035	0.033	25.351	0.050	0.050	0.000	0.000	0.000	0.000
125	A	120	PRO	0	-0.004	0.002	28.656	0.006	0.006	0.000	0.000	0.000	0.000
126	A	121	VAL	0	0.068	0.029	25.679	-0.040	-0.040	0.000	0.000	0.000	0.000
127	A	122	ASN	0	-0.046	-0.033	27.111	-0.537	-0.537	0.000	0.000	0.000	0.000
128	A	123	THR	0	-0.021	-0.003	29.199	-0.025	-0.025	0.000	0.000	0.000	0.000
129	A	124	THR	0	-0.032	-0.044	24.741	-0.221	-0.221	0.000	0.000	0.000	0.000
130	A	125	VAL	0	0.035	0.025	22.541	-0.578	-0.578	0.000	0.000	0.000	0.000
131	A	126	ALA	0	0.030	0.027	23.220	-0.458	-0.458	0.000	0.000	0.000	0.000
132	A	127	ILE	0	-0.023	-0.002	23.487	-0.217	-0.217	0.000	0.000	0.000	0.000
133	A	128	ALA	0	0.005	-0.004	19.458	-0.359	-0.359	0.000	0.000	0.000	0.000
134	A	129	ALA	0	0.033	0.014	19.885	-0.717	-0.717	0.000	0.000	0.000	0.000
135	A	130	GLU	-1	-0.768	-0.854	21.080	-12.792	-12.792	0.000	0.000	0.000	0.000
136	A	131	VAL	0	0.007	0.011	18.687	-0.006	-0.006	0.000	0.000	0.000	0.000
137	A	132	LEU	0	0.018	0.002	14.747	-0.479	-0.479	0.000	0.000	0.000	0.000
138	A	133	LYS	1	0.797	0.881	17.947	12.267	12.267	0.000	0.000	0.000	0.000
139	A	134	LYS	1	0.874	0.952	20.624	12.030	12.030	0.000	0.000	0.000	0.000
140	A	135	ALA	0	-0.016	0.002	16.465	0.137	0.137	0.000	0.000	0.000	0.000
141	A	136	GLY	0	-0.017	0.002	17.027	-0.766	-0.766	0.000	0.000	0.000	0.000
142	A	137	VAL	0	-0.060	-0.034	12.981	-0.576	-0.576	0.000	0.000	0.000	0.000
143	A	138	TYR	0	-0.056	-0.056	14.157	-0.959	-0.959	0.000	0.000	0.000	0.000
144	A	139	ASP	-1	-0.749	-0.839	13.478	-20.183	-20.183	0.000	0.000	0.000	0.000
145	A	140	LYS	1	0.922	0.951	15.760	13.350	13.350	0.000	0.000	0.000	0.000
146	A	141	ARG	1	0.771	0.865	12.880	20.531	20.531	0.000	0.000	0.000	0.000
147	A	142	LYS	1	0.794	0.876	10.121	24.150	24.150	0.000	0.000	0.000	0.000
148	A	143	LEU	0	-0.024	0.010	15.150	-0.720	-0.720	0.000	0.000	0.000	0.000
149	A	144	PHE	0	0.024	0.007	16.103	0.771	0.771	0.000	0.000	0.000	0.000
150	A	145	GLY	0	0.013	-0.004	20.661	-0.183	-0.183	0.000	0.000	0.000	0.000
151	A	146	VAL	0	-0.040	-0.026	22.004	0.256	0.256	0.000	0.000	0.000	0.000
152	A	147	THR	0	0.056	0.022	24.646	0.314	0.314	0.000	0.000	0.000	0.000
153	A	148	THR	0	0.019	0.010	25.828	0.306	0.306	0.000	0.000	0.000	0.000
154	A	149	LEU	0	-0.031	-0.023	28.065	0.288	0.288	0.000	0.000	0.000	0.000
155	A	150	ASP	-1	-0.785	-0.893	30.578	-9.501	-9.501	0.000	0.000	0.000	0.000
156	A	151	VAL	0	0.013	0.039	29.748	0.325	0.325	0.000	0.000	0.000	0.000
157	A	152	LEU	0	0.017	0.010	29.626	0.245	0.245	0.000	0.000	0.000	0.000
158	A	153	ARG	1	0.880	0.959	33.342	9.509	9.509	0.000	0.000	0.000	0.000
159	A	154	SER	0	0.044	0.004	35.777	0.342	0.342	0.000	0.000	0.000	0.000
160	A	155	GLU	-1	-0.805	-0.878	32.457	-9.834	-9.834	0.000	0.000	0.000	0.000
161	A	156	THR	0	-0.047	-0.036	36.675	0.230	0.230	0.000	0.000	0.000	0.000
162	A	157	PHE	0	-0.028	-0.022	39.028	0.192	0.192	0.000	0.000	0.000	0.000
163	A	158	VAL	0	0.011	0.015	40.344	0.235	0.235	0.000	0.000	0.000	0.000
164	A	159	ALA	0	-0.042	-0.017	40.513	0.182	0.182	0.000	0.000	0.000	0.000
165	A	160	GLU	-1	-0.929	-0.965	42.461	-7.076	-7.076	0.000	0.000	0.000	0.000
166	A	161	LEU	0	-0.023	-0.009	44.954	0.159	0.159	0.000	0.000	0.000	0.000
167	A	162	LYS	1	0.772	0.868	45.433	6.765	6.765	0.000	0.000	0.000	0.000
168	A	163	GLY	0	0.005	0.027	46.855	0.062	0.062	0.000	0.000	0.000	0.000
169	A	164	LEU	0	-0.021	0.001	42.592	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	165	ASN	0	0.040	0.019	39.213	-0.149	-0.149	0.000	0.000	0.000	0.000
171	A	166	VAL	0	0.092	0.047	37.641	-0.195	-0.195	0.000	0.000	0.000	0.000
172	A	167	SER	0	-0.083	-0.046	35.300	-0.253	-0.253	0.000	0.000	0.000	0.000
173	A	168	ARG	1	0.876	0.924	32.707	9.024	9.024	0.000	0.000	0.000	0.000
174	A	169	THR	0	0.026	0.012	36.506	0.201	0.201	0.000	0.000	0.000	0.000
175	A	170	SER	0	-0.019	-0.009	33.253	-0.150	-0.150	0.000	0.000	0.000	0.000
176	A	171	VAL	0	0.021	0.000	34.631	0.281	0.281	0.000	0.000	0.000	0.000
177	A	172	PRO	0	0.013	0.018	33.097	-0.284	-0.284	0.000	0.000	0.000	0.000
178	A	173	VAL	0	-0.017	-0.021	32.331	0.277	0.277	0.000	0.000	0.000	0.000
179	A	174	ILE	0	-0.012	-0.006	31.922	-0.368	-0.368	0.000	0.000	0.000	0.000
180	A	175	GLY	0	0.043	0.017	32.507	0.246	0.246	0.000	0.000	0.000	0.000
181	A	176	GLY	0	0.002	-0.020	30.924	-0.391	-0.391	0.000	0.000	0.000	0.000
182	A	177	HIS	0	-0.073	-0.051	29.170	-0.012	-0.012	0.000	0.000	0.000	0.000
183	A	178	SER	0	-0.013	-0.015	31.822	0.046	0.046	0.000	0.000	0.000	0.000
184	A	179	GLY	0	0.034	0.044	35.128	0.133	0.133	0.000	0.000	0.000	0.000
185	A	180	VAL	0	0.047	0.010	38.635	-0.080	-0.080	0.000	0.000	0.000	0.000
186	A	181	THR	0	-0.006	-0.028	34.973	-0.104	-0.104	0.000	0.000	0.000	0.000
187	A	182	ILE	0	-0.035	0.014	34.319	-0.196	-0.196	0.000	0.000	0.000	0.000
188	A	183	LEU	0	0.026	0.014	35.859	0.302	0.302	0.000	0.000	0.000	0.000
189	A	184	PRO	0	-0.005	0.005	36.516	-0.230	-0.230	0.000	0.000	0.000	0.000
190	A	185	LEU	0	-0.006	-0.009	35.994	0.237	0.237	0.000	0.000	0.000	0.000
191	A	186	LEU	0	0.044	0.014	38.962	-0.033	-0.033	0.000	0.000	0.000	0.000
192	A	187	SER	0	-0.080	-0.072	41.788	0.060	0.060	0.000	0.000	0.000	0.000
193	A	188	GLN	0	-0.072	-0.053	36.809	-0.129	-0.129	0.000	0.000	0.000	0.000
194	A	189	VAL	0	-0.038	-0.005	39.523	-0.159	-0.159	0.000	0.000	0.000	0.000
195	A	190	GLN	0	-0.005	-0.007	38.684	0.242	0.242	0.000	0.000	0.000	0.000
196	A	191	TYR	0	-0.028	-0.033	41.448	0.053	0.053	0.000	0.000	0.000	0.000
197	A	192	ALA	0	0.037	0.041	44.728	0.132	0.132	0.000	0.000	0.000	0.000
198	A	193	LYS	1	0.942	0.975	46.424	5.921	5.921	0.000	0.000	0.000	0.000
199	A	194	TRP	0	0.022	-0.009	43.416	0.072	0.072	0.000	0.000	0.000	0.000
200	A	195	ASN	0	-0.034	-0.021	49.810	0.122	0.122	0.000	0.000	0.000	0.000
201	A	196	GLU	-1	-0.935	-0.982	51.092	-6.101	-6.101	0.000	0.000	0.000	0.000
202	A	197	ASP	-1	-0.952	-0.978	51.503	-6.050	-6.050	0.000	0.000	0.000	0.000
203	A	198	GLU	-1	-0.746	-0.856	49.419	-6.545	-6.545	0.000	0.000	0.000	0.000
204	A	199	ILE	0	-0.010	0.002	45.873	-0.171	-0.171	0.000	0.000	0.000	0.000
205	A	200	GLU	-1	-0.838	-0.885	46.187	-6.907	-6.907	0.000	0.000	0.000	0.000
206	A	201	PRO	0	0.055	0.019	46.709	-0.174	-0.174	0.000	0.000	0.000	0.000
207	A	202	LEU	0	0.003	0.013	42.915	-0.127	-0.127	0.000	0.000	0.000	0.000
208	A	203	THR	0	-0.010	-0.018	41.634	-0.271	-0.271	0.000	0.000	0.000	0.000
209	A	204	LYS	1	0.851	0.906	42.114	6.659	6.659	0.000	0.000	0.000	0.000
210	A	205	ARG	1	0.837	0.920	43.464	7.235	7.235	0.000	0.000	0.000	0.000
211	A	206	ILE	0	-0.004	-0.006	37.691	-0.166	-0.166	0.000	0.000	0.000	0.000
212	A	207	GLN	0	-0.063	-0.033	38.631	-0.046	-0.046	0.000	0.000	0.000	0.000
213	A	208	ASN	0	-0.020	-0.011	39.163	-0.247	-0.247	0.000	0.000	0.000	0.000
214	A	209	ALA	0	0.079	0.050	38.097	0.036	0.036	0.000	0.000	0.000	0.000
215	A	210	GLY	0	-0.083	-0.056	37.385	-0.065	-0.065	0.000	0.000	0.000	0.000
216	A	211	THR	0	-0.020	-0.023	37.994	-0.109	-0.109	0.000	0.000	0.000	0.000
217	A	212	GLU	-1	-0.824	-0.887	41.567	-7.415	-7.415	0.000	0.000	0.000	0.000
218	A	213	VAL	0	-0.012	-0.012	37.271	0.077	0.077	0.000	0.000	0.000	0.000
219	A	214	LEU	0	-0.033	-0.003	39.432	0.034	0.034	0.000	0.000	0.000	0.000
220	A	215	ASN	0	0.019	0.000	41.169	0.048	0.048	0.000	0.000	0.000	0.000
221	A	216	ALA	0	0.012	0.012	42.959	0.127	0.127	0.000	0.000	0.000	0.000
222	A	217	LYS	1	0.832	0.918	36.478	8.712	8.712	0.000	0.000	0.000	0.000
223	A	218	ALA	0	0.032	0.023	42.933	-0.015	-0.015	0.000	0.000	0.000	0.000
224	A	219	GLY	0	0.021	0.015	42.777	0.051	0.051	0.000	0.000	0.000	0.000
225	A	220	GLY	0	0.007	0.004	40.990	-0.230	-0.230	0.000	0.000	0.000	0.000
226	A	221	GLY	0	-0.105	-0.075	37.393	-0.174	-0.174	0.000	0.000	0.000	0.000
227	A	222	SER	0	0.062	0.027	33.934	0.053	0.053	0.000	0.000	0.000	0.000
228	A	223	ALA	0	-0.001	0.017	33.739	0.052	0.052	0.000	0.000	0.000	0.000
229	A	224	THR	0	0.015	-0.005	30.246	-0.113	-0.113	0.000	0.000	0.000	0.000
230	A	225	LEU	0	0.057	0.024	29.835	-0.357	-0.357	0.000	0.000	0.000	0.000
231	A	226	SER	0	0.020	0.014	30.109	-0.158	-0.158	0.000	0.000	0.000	0.000
232	A	227	MET	0	-0.021	-0.014	27.940	-0.187	-0.187	0.000	0.000	0.000	0.000
233	A	228	ALA	0	0.032	0.027	25.662	-0.420	-0.420	0.000	0.000	0.000	0.000
234	A	229	GLN	0	0.093	0.045	25.318	-0.686	-0.686	0.000	0.000	0.000	0.000
235	A	230	ALA	0	-0.030	-0.008	26.591	-0.212	-0.212	0.000	0.000	0.000	0.000
236	A	231	ALA	0	-0.003	-0.001	22.344	-0.352	-0.352	0.000	0.000	0.000	0.000
237	A	232	ALA	0	0.007	0.007	21.798	-0.719	-0.719	0.000	0.000	0.000	0.000
238	A	233	ARG	1	0.775	0.855	22.148	10.589	10.589	0.000	0.000	0.000	0.000
239	A	234	PHE	0	0.041	0.015	19.700	-0.366	-0.366	0.000	0.000	0.000	0.000
240	A	235	ALA	0	0.037	0.017	17.948	-0.644	-0.644	0.000	0.000	0.000	0.000
241	A	236	ARG	1	0.957	0.981	17.782	12.394	12.394	0.000	0.000	0.000	0.000
242	A	237	SER	0	-0.059	-0.056	19.386	-0.373	-0.373	0.000	0.000	0.000	0.000
243	A	238	LEU	0	-0.002	0.000	15.686	-0.303	-0.303	0.000	0.000	0.000	0.000
244	A	239	VAL	0	0.015	0.005	14.014	-0.791	-0.791	0.000	0.000	0.000	0.000
245	A	240	LYS	1	0.771	0.889	15.217	13.791	13.791	0.000	0.000	0.000	0.000
246	A	241	GLY	0	0.063	0.038	16.951	-0.158	-0.158	0.000	0.000	0.000	0.000
247	A	242	LEU	0	-0.034	-0.024	10.740	-0.255	-0.255	0.000	0.000	0.000	0.000
248	A	243	SER	0	-0.039	-0.034	12.418	-1.231	-1.231	0.000	0.000	0.000	0.000
249	A	244	GLY	0	-0.082	-0.053	14.163	0.457	0.457	0.000	0.000	0.000	0.000
250	A	245	GLU	-1	-0.847	-0.888	16.577	-13.300	-13.300	0.000	0.000	0.000	0.000
251	A	246	THR	0	0.004	-0.011	19.686	-0.100	-0.100	0.000	0.000	0.000	0.000
252	A	247	VAL	0	-0.011	0.003	20.965	0.639	0.639	0.000	0.000	0.000	0.000
253	A	248	VAL	0	-0.014	-0.017	23.301	-0.213	-0.213	0.000	0.000	0.000	0.000
254	A	249	GLU	-1	-0.841	-0.895	23.351	-12.216	-12.216	0.000	0.000	0.000	0.000
255	A	250	CYS	0	-0.036	0.011	25.830	0.037	0.037	0.000	0.000	0.000	0.000
256	A	251	THR	0	-0.043	-0.019	22.391	-0.136	-0.136	0.000	0.000	0.000	0.000
257	A	252	TYR	0	-0.008	-0.006	25.196	0.242	0.242	0.000	0.000	0.000	0.000
258	A	253	VAL	0	0.064	0.024	21.609	-0.611	-0.611	0.000	0.000	0.000	0.000
259	A	254	GLU	-1	-0.787	-0.867	22.850	-12.477	-12.477	0.000	0.000	0.000	0.000
260	A	255	GLY	0	0.003	0.006	24.121	-0.319	-0.319	0.000	0.000	0.000	0.000
261	A	256	ASP	-1	-0.892	-0.956	26.588	-10.077	-10.077	0.000	0.000	0.000	0.000
262	A	257	GLY	0	0.001	0.004	29.345	0.221	0.221	0.000	0.000	0.000	0.000
263	A	258	LYS	1	0.850	0.945	31.219	8.854	8.854	0.000	0.000	0.000	0.000
264	A	259	TYR	0	0.031	0.025	33.624	0.420	0.420	0.000	0.000	0.000	0.000
265	A	260	ALA	0	0.054	0.007	32.490	0.274	0.274	0.000	0.000	0.000	0.000
266	A	261	ARG	1	0.759	0.854	24.292	11.921	11.921	0.000	0.000	0.000	0.000
267	A	262	PHE	0	-0.001	-0.008	23.301	-0.407	-0.407	0.000	0.000	0.000	0.000
268	A	263	PHE	0	0.034	0.004	27.535	0.558	0.558	0.000	0.000	0.000	0.000
269	A	264	SER	0	-0.027	-0.006	27.558	-0.501	-0.501	0.000	0.000	0.000	0.000
270	A	265	GLN	0	0.009	-0.013	28.073	0.511	0.511	0.000	0.000	0.000	0.000
271	A	266	PRO	0	0.039	0.012	27.663	-0.420	-0.420	0.000	0.000	0.000	0.000
272	A	267	VAL	0	-0.005	0.001	21.983	0.016	0.016	0.000	0.000	0.000	0.000
273	A	268	ARG	1	0.860	0.919	22.369	12.372	12.372	0.000	0.000	0.000	0.000
274	A	269	LEU	0	-0.004	-0.006	18.877	-0.437	-0.437	0.000	0.000	0.000	0.000
275	A	270	GLY	0	0.030	0.003	17.456	0.592	0.592	0.000	0.000	0.000	0.000
276	A	271	LYS	1	0.960	0.985	12.479	18.636	18.636	0.000	0.000	0.000	0.000
277	A	272	GLU	-1	-0.856	-0.907	11.130	-26.519	-26.519	0.000	0.000	0.000	0.000
278	A	273	GLY	0	0.056	0.034	13.554	-0.297	-0.297	0.000	0.000	0.000	0.000
279	A	274	VAL	0	-0.076	-0.033	15.343	0.946	0.946	0.000	0.000	0.000	0.000
280	A	275	GLU	-1	-0.978	-0.981	18.085	-15.867	-15.867	0.000	0.000	0.000	0.000
281	A	276	GLU	-1	-0.863	-0.933	20.049	-11.028	-11.028	0.000	0.000	0.000	0.000
282	A	277	ILE	0	-0.004	0.006	23.138	-0.053	-0.053	0.000	0.000	0.000	0.000
283	A	278	LEU	0	-0.010	0.002	25.752	0.329	0.329	0.000	0.000	0.000	0.000
284	A	279	PRO	0	0.015	0.004	29.039	0.104	0.104	0.000	0.000	0.000	0.000
285	A	280	ILE	0	-0.016	-0.006	32.652	-0.062	-0.062	0.000	0.000	0.000	0.000
286	A	281	GLY	0	0.032	0.036	34.375	0.133	0.133	0.000	0.000	0.000	0.000
287	A	282	PRO	0	-0.029	-0.014	37.068	0.051	0.051	0.000	0.000	0.000	0.000
288	A	283	LEU	0	0.036	0.022	38.157	-0.101	-0.101	0.000	0.000	0.000	0.000
289	A	284	SER	0	-0.016	-0.029	42.095	0.227	0.227	0.000	0.000	0.000	0.000
290	A	285	ASN	0	0.025	-0.014	45.070	-0.164	-0.164	0.000	0.000	0.000	0.000
291	A	286	PHE	0	0.032	0.024	44.130	-0.010	-0.010	0.000	0.000	0.000	0.000
292	A	287	GLU	-1	-0.719	-0.811	41.152	-7.673	-7.673	0.000	0.000	0.000	0.000
293	A	288	GLN	0	-0.048	-0.032	41.889	-0.262	-0.262	0.000	0.000	0.000	0.000
294	A	289	GLN	0	0.032	0.025	43.282	-0.055	-0.055	0.000	0.000	0.000	0.000
295	A	290	ALA	0	0.015	0.005	42.152	-0.040	-0.040	0.000	0.000	0.000	0.000
296	A	291	LEU	0	-0.022	-0.016	36.739	-0.157	-0.157	0.000	0.000	0.000	0.000
297	A	292	GLU	-1	-0.875	-0.942	39.883	-7.232	-7.232	0.000	0.000	0.000	0.000
298	A	293	ASN	0	-0.083	-0.054	42.386	0.054	0.054	0.000	0.000	0.000	0.000
299	A	294	MET	0	-0.052	0.010	36.666	-0.146	-0.146	0.000	0.000	0.000	0.000
300	A	295	LEU	0	-0.022	-0.004	37.070	-0.214	-0.214	0.000	0.000	0.000	0.000
301	A	296	PRO	0	0.003	-0.004	38.010	-0.186	-0.186	0.000	0.000	0.000	0.000
302	A	297	THR	0	0.003	0.003	37.706	-0.057	-0.057	0.000	0.000	0.000	0.000
303	A	298	LEU	0	0.028	0.016	32.055	-0.164	-0.164	0.000	0.000	0.000	0.000
304	A	299	ARG	1	0.860	0.922	33.732	8.179	8.179	0.000	0.000	0.000	0.000
305	A	300	ALA	0	0.049	0.030	34.652	-0.193	-0.193	0.000	0.000	0.000	0.000
306	A	301	ASP	-1	-0.806	-0.889	32.829	-9.334	-9.334	0.000	0.000	0.000	0.000
307	A	302	ILE	0	-0.022	0.010	29.360	-0.356	-0.356	0.000	0.000	0.000	0.000
308	A	303	GLU	-1	-0.916	-0.947	30.893	-8.931	-8.931	0.000	0.000	0.000	0.000
309	A	304	LEU	0	-0.025	-0.006	32.968	-0.072	-0.072	0.000	0.000	0.000	0.000
310	A	305	GLY	0	-0.008	-0.024	29.063	-0.088	-0.088	0.000	0.000	0.000	0.000
311	A	306	GLU	-1	-0.856	-0.933	28.266	-10.998	-10.998	0.000	0.000	0.000	0.000
312	A	307	LYS	1	0.934	0.980	29.378	8.436	8.436	0.000	0.000	0.000	0.000
313	A	308	PHE	0	-0.058	-0.031	26.882	0.004	0.004	0.000	0.000	0.000	0.000
314	A	309	ILE	0	-0.064	-0.023	24.640	-0.198	-0.198	0.000	0.000	0.000	0.000
315	A	310	ASN	0	-0.076	-0.071	27.453	-0.333	-0.333	0.000	0.000	0.000	0.000
316	A	311	GLY	-1	-0.879	-0.920	30.069	-9.012	-9.012	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-4:PHE)