FMO DATABASE

FMODB ID: NZQRQ

Calculation Name: 1VLY-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion | calcium ion | 1,2-ethanediol

Ligand 3-letter code: ACT | CA | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VLY

Chain ID: A

ChEMBL ID:

UniProt ID: P0ADE8

Base Structure: X-ray

Registration Date: 2025-10-03

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	323
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4901628.046008
FMO2-HF: Nuclear repulsion	4775951.19738
FMO2-HF: Total energy	-125676.848629
FMO2-MP2: Total energy	-126043.109226

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:3:PHE)

Summations of interaction energy for fragment #1(A:3: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.
-291.423	-277.11	37.571	-21.895	-29.988	-0.183

Interaction energy analysis for fragmet #1(A:3:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.762 / q_NPA : 0.869

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	5	PRO	0	0.022	0.021	3.387	1.485	4.133	0.764	-1.353	-2.059	0.000
4	A	6	PHE	0	-0.010	-0.008	2.714	-1.603	-0.064	0.977	-0.624	-1.892	-0.003
21	A	23	THR	0	0.006	-0.006	2.216	-1.153	-1.787	3.293	-0.662	-1.997	0.001
22	A	24	LEU	0	-0.029	-0.031	4.411	2.834	2.940	-0.001	-0.023	-0.082	0.000
23	A	25	ASP	-1	-0.754	-0.866	4.570	-33.251	-33.174	-0.001	-0.010	-0.065	0.000
114	A	116	VAL	0	-0.030	-0.009	2.818	-2.801	-1.670	2.382	-0.716	-2.797	0.007
115	A	117	LEU	0	-0.017	-0.006	5.300	3.628	3.709	-0.001	-0.003	-0.075	0.000
116	A	118	LEU	0	0.019	0.001	2.530	-3.542	-2.899	2.209	-0.637	-2.215	0.007
165	A	167	GLU	-1	-0.744	-0.887	1.731	-145.858	-146.211	22.623	-12.980	-9.290	-0.156
166	A	168	ALA	0	-0.048	-0.011	3.689	-4.162	-3.605	0.002	-0.155	-0.405	-0.001
168	A	170	ALA	0	0.014	0.015	2.937	-0.157	1.339	1.639	-0.834	-2.301	0.009
169	A	171	ASN	0	0.005	0.000	2.402	-17.381	-12.260	2.410	-2.728	-4.803	-0.032
170	A	172	MET	0	-0.023	0.010	3.665	4.187	4.278	0.010	0.021	-0.123	0.000
172	A	174	THR	0	-0.012	-0.022	2.395	-1.211	0.546	1.266	-1.171	-1.852	-0.015
173	A	175	ASP	-1	-0.879	-0.939	4.783	-29.968	-29.915	-0.001	-0.020	-0.032	0.000
5	A	7	PRO	0	-0.021	-0.011	6.188	1.350	1.350	0.000	0.000	0.000	0.000
6	A	8	PRO	0	-0.030	-0.012	9.891	0.139	0.139	0.000	0.000	0.000	0.000
7	A	9	ARG	1	0.838	0.906	12.190	16.342	16.342	0.000	0.000	0.000	0.000
8	A	10	GLN	0	0.009	0.007	14.490	-0.518	-0.518	0.000	0.000	0.000	0.000
9	A	11	PRO	0	-0.015	0.009	15.396	-0.168	-0.168	0.000	0.000	0.000	0.000
10	A	12	THR	0	0.040	0.010	16.738	0.681	0.681	0.000	0.000	0.000	0.000
11	A	13	ALA	0	0.019	0.015	18.263	-0.369	-0.369	0.000	0.000	0.000	0.000
12	A	14	SER	0	-0.025	-0.066	19.201	0.061	0.061	0.000	0.000	0.000	0.000
13	A	15	ALA	0	-0.032	-0.015	20.241	-0.091	-0.091	0.000	0.000	0.000	0.000
14	A	16	ARG	1	0.794	0.867	21.999	10.697	10.697	0.000	0.000	0.000	0.000
15	A	17	LEU	0	-0.026	0.019	14.657	-0.133	-0.133	0.000	0.000	0.000	0.000
16	A	18	PRO	0	0.066	0.025	15.942	0.203	0.203	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.009	0.036	12.926	-0.396	-0.396	0.000	0.000	0.000	0.000
18	A	20	THR	0	-0.019	-0.021	10.531	-0.489	-0.489	0.000	0.000	0.000	0.000
19	A	21	LEU	0	-0.002	0.005	4.870	0.287	0.287	0.000	0.000	0.000	0.000
20	A	22	MET	0	-0.060	-0.035	6.695	0.294	0.294	0.000	0.000	0.000	0.000
24	A	26	ASP	-1	-0.893	-0.952	7.183	-19.100	-19.100	0.000	0.000	0.000	0.000
25	A	27	TRP	0	-0.079	-0.043	9.755	1.972	1.972	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.006	-0.007	9.893	-1.926	-1.926	0.000	0.000	0.000	0.000
27	A	29	LEU	0	0.009	0.019	11.005	1.372	1.372	0.000	0.000	0.000	0.000
28	A	30	ALA	0	0.031	0.020	12.783	-0.288	-0.288	0.000	0.000	0.000	0.000
29	A	31	THR	0	0.030	0.014	15.841	0.323	0.323	0.000	0.000	0.000	0.000
30	A	32	ILE	0	-0.046	-0.032	18.449	0.511	0.511	0.000	0.000	0.000	0.000
31	A	33	THR	0	0.040	0.038	21.035	0.033	0.033	0.000	0.000	0.000	0.000
32	A	34	GLY	0	0.043	0.016	23.816	0.261	0.261	0.000	0.000	0.000	0.000
33	A	35	ALA	0	0.035	0.014	27.442	0.099	0.099	0.000	0.000	0.000	0.000
34	A	36	ASP	-1	-0.834	-0.910	30.533	-8.795	-8.795	0.000	0.000	0.000	0.000
35	A	37	SER	0	0.030	-0.012	26.132	0.000	0.000	0.000	0.000	0.000	0.000
36	A	38	GLU	-1	-0.811	-0.892	28.049	-9.920	-9.920	0.000	0.000	0.000	0.000
37	A	39	LYS	1	0.872	0.926	29.515	8.833	8.833	0.000	0.000	0.000	0.000
38	A	40	TYR	0	-0.054	-0.053	27.611	0.261	0.261	0.000	0.000	0.000	0.000
39	A	41	MET	0	0.036	0.025	23.338	0.120	0.120	0.000	0.000	0.000	0.000
40	A	42	GLN	0	-0.007	-0.008	28.159	-0.060	-0.060	0.000	0.000	0.000	0.000
41	A	43	GLY	0	0.034	0.025	31.366	0.226	0.226	0.000	0.000	0.000	0.000
42	A	44	GLN	0	-0.016	-0.002	28.471	0.099	0.099	0.000	0.000	0.000	0.000
43	A	45	VAL	0	0.005	0.007	25.204	-0.099	-0.099	0.000	0.000	0.000	0.000
44	A	46	THR	0	-0.030	-0.038	28.363	0.238	0.238	0.000	0.000	0.000	0.000
45	A	47	ALA	0	0.031	0.030	27.125	0.319	0.319	0.000	0.000	0.000	0.000
46	A	48	ASP	-1	-0.818	-0.892	29.133	-8.788	-8.788	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.003	0.003	26.482	-0.103	-0.103	0.000	0.000	0.000	0.000
48	A	50	SER	0	-0.059	-0.044	28.879	-0.047	-0.047	0.000	0.000	0.000	0.000
49	A	51	GLN	0	-0.085	-0.045	31.445	0.141	0.141	0.000	0.000	0.000	0.000
50	A	52	MET	0	-0.009	0.036	23.107	-0.132	-0.132	0.000	0.000	0.000	0.000
51	A	53	ALA	0	0.021	0.009	27.505	0.061	0.061	0.000	0.000	0.000	0.000
52	A	54	GLU	-1	-0.867	-0.969	23.959	-12.592	-12.592	0.000	0.000	0.000	0.000
53	A	55	ASP	-1	-0.898	-0.941	22.744	-11.408	-11.408	0.000	0.000	0.000	0.000
54	A	56	GLN	0	-0.017	-0.008	23.455	0.073	0.073	0.000	0.000	0.000	0.000
55	A	57	HIS	0	0.027	0.016	18.562	-0.630	-0.630	0.000	0.000	0.000	0.000
56	A	58	LEU	0	-0.012	0.000	21.375	0.392	0.392	0.000	0.000	0.000	0.000
57	A	59	LEU	0	-0.014	-0.011	19.553	-0.447	-0.447	0.000	0.000	0.000	0.000
58	A	60	ALA	0	0.010	0.019	22.395	0.533	0.533	0.000	0.000	0.000	0.000
59	A	61	ALA	0	0.025	0.002	23.614	-0.361	-0.361	0.000	0.000	0.000	0.000
60	A	62	HIS	0	0.049	0.053	24.744	-0.083	-0.083	0.000	0.000	0.000	0.000
61	A	63	CYS	0	-0.027	-0.015	26.565	-0.131	-0.131	0.000	0.000	0.000	0.000
62	A	64	ASP	-1	-0.738	-0.844	29.679	-8.789	-8.789	0.000	0.000	0.000	0.000
63	A	65	ALA	0	0.014	-0.016	32.311	0.138	0.138	0.000	0.000	0.000	0.000
64	A	66	LYS	1	0.807	0.891	35.060	8.687	8.687	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.003	-0.004	33.952	0.112	0.112	0.000	0.000	0.000	0.000
66	A	68	LYS	1	0.877	0.947	31.099	8.330	8.330	0.000	0.000	0.000	0.000
67	A	69	MET	0	0.034	0.017	26.076	-0.086	-0.086	0.000	0.000	0.000	0.000
68	A	70	TRP	0	-0.032	-0.002	25.102	0.010	0.010	0.000	0.000	0.000	0.000
69	A	71	SER	0	0.086	0.027	20.192	-0.326	-0.326	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.058	-0.038	21.170	0.178	0.178	0.000	0.000	0.000	0.000
71	A	73	LEU	0	-0.015	0.005	19.059	-0.463	-0.463	0.000	0.000	0.000	0.000
72	A	74	ARG	1	0.877	0.927	16.165	14.168	14.168	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.019	0.000	17.820	-0.616	-0.616	0.000	0.000	0.000	0.000
74	A	76	PHE	0	0.071	0.014	14.598	0.266	0.266	0.000	0.000	0.000	0.000
75	A	77	ARG	1	0.854	0.920	20.297	10.653	10.653	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.818	-0.890	17.266	-17.725	-17.725	0.000	0.000	0.000	0.000
77	A	79	GLY	0	0.025	0.017	20.040	0.303	0.303	0.000	0.000	0.000	0.000
78	A	80	ASP	-1	-0.870	-0.930	21.582	-11.746	-11.746	0.000	0.000	0.000	0.000
79	A	81	GLY	0	-0.032	-0.016	23.435	0.592	0.592	0.000	0.000	0.000	0.000
80	A	82	PHE	0	-0.056	-0.029	21.628	0.176	0.176	0.000	0.000	0.000	0.000
81	A	83	ALA	0	0.050	0.032	16.119	-0.284	-0.284	0.000	0.000	0.000	0.000
82	A	84	TRP	0	-0.049	-0.041	17.162	0.813	0.813	0.000	0.000	0.000	0.000
83	A	85	ILE	0	0.018	0.024	12.148	-0.743	-0.743	0.000	0.000	0.000	0.000
84	A	86	GLU	-1	-0.809	-0.926	14.679	-13.487	-13.487	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.847	0.907	13.669	15.179	15.179	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.826	0.884	9.008	25.430	25.430	0.000	0.000	0.000	0.000
87	A	89	SER	0	-0.066	-0.055	14.355	0.400	0.400	0.000	0.000	0.000	0.000
88	A	90	VAL	0	0.011	-0.002	17.701	0.704	0.704	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.735	0.837	12.004	20.897	20.897	0.000	0.000	0.000	0.000
90	A	92	GLU	-1	-0.763	-0.853	15.860	-17.331	-17.331	0.000	0.000	0.000	0.000
91	A	93	PRO	0	-0.016	-0.003	19.609	0.609	0.609	0.000	0.000	0.000	0.000
92	A	94	GLN	0	0.024	0.001	20.891	0.186	0.186	0.000	0.000	0.000	0.000
93	A	95	LEU	0	0.061	0.016	17.778	0.611	0.611	0.000	0.000	0.000	0.000
94	A	96	THR	0	-0.074	-0.039	22.244	0.428	0.428	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.867	-0.933	25.126	-9.654	-9.654	0.000	0.000	0.000	0.000
96	A	98	LEU	0	-0.061	-0.010	23.255	0.488	0.488	0.000	0.000	0.000	0.000
97	A	99	LYS	1	0.903	0.947	22.855	13.164	13.164	0.000	0.000	0.000	0.000
98	A	100	LYS	1	0.819	0.921	27.063	9.933	9.933	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.020	-0.016	30.387	0.351	0.351	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.003	-0.002	28.702	0.225	0.225	0.000	0.000	0.000	0.000
101	A	103	VAL	0	-0.026	0.002	30.738	-0.018	-0.018	0.000	0.000	0.000	0.000
102	A	104	PHE	0	-0.003	-0.008	33.125	0.077	0.077	0.000	0.000	0.000	0.000
103	A	105	SER	0	-0.041	-0.010	31.191	0.234	0.234	0.000	0.000	0.000	0.000
104	A	106	LYS	1	0.870	0.929	31.245	8.666	8.666	0.000	0.000	0.000	0.000
105	A	107	VAL	0	-0.027	-0.018	26.650	-0.043	-0.043	0.000	0.000	0.000	0.000
106	A	108	THR	0	-0.003	0.005	22.057	0.159	0.159	0.000	0.000	0.000	0.000
107	A	109	ILE	0	-0.002	-0.001	22.062	-0.289	-0.289	0.000	0.000	0.000	0.000
108	A	110	ALA	0	-0.028	-0.011	18.288	0.383	0.383	0.000	0.000	0.000	0.000
109	A	111	PRO	0	0.034	0.020	14.648	0.237	0.237	0.000	0.000	0.000	0.000
110	A	112	ASP	-1	-0.804	-0.896	11.299	-23.393	-23.393	0.000	0.000	0.000	0.000
111	A	113	ASP	-1	-0.785	-0.877	9.114	-24.265	-24.265	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.912	-0.943	7.590	-28.841	-28.841	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.690	0.808	7.250	17.479	17.479	0.000	0.000	0.000	0.000
117	A	119	GLY	0	0.015	0.009	6.119	2.160	2.160	0.000	0.000	0.000	0.000
118	A	120	VAL	0	-0.016	-0.007	8.210	-1.014	-1.014	0.000	0.000	0.000	0.000
119	A	121	ALA	0	0.013	-0.006	10.760	1.028	1.028	0.000	0.000	0.000	0.000
120	A	122	GLY	0	0.077	0.048	13.991	-0.331	-0.331	0.000	0.000	0.000	0.000
121	A	123	PHE	0	-0.029	-0.027	16.810	0.117	0.117	0.000	0.000	0.000	0.000
122	A	124	GLN	0	-0.024	-0.020	17.562	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	125	ALA	0	0.034	0.027	14.715	-0.237	-0.237	0.000	0.000	0.000	0.000
124	A	126	ARG	1	0.787	0.848	15.287	11.920	11.920	0.000	0.000	0.000	0.000
125	A	127	ALA	0	-0.020	-0.013	17.781	-0.088	-0.088	0.000	0.000	0.000	0.000
126	A	128	ALA	0	0.020	0.015	13.881	-0.065	-0.065	0.000	0.000	0.000	0.000
127	A	129	LEU	0	0.029	0.001	10.890	-0.664	-0.664	0.000	0.000	0.000	0.000
128	A	130	ALA	0	-0.017	0.000	14.601	-0.183	-0.183	0.000	0.000	0.000	0.000
129	A	131	ASN	0	-0.047	-0.015	15.727	0.794	0.794	0.000	0.000	0.000	0.000
130	A	132	LEU	0	-0.091	-0.055	10.575	-0.493	-0.493	0.000	0.000	0.000	0.000
131	A	133	PHE	0	0.005	0.006	10.611	-1.210	-1.210	0.000	0.000	0.000	0.000
132	A	134	SER	0	-0.079	-0.050	15.851	0.909	0.909	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.832	-0.902	19.086	-11.219	-11.219	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.013	-0.012	15.993	-0.698	-0.698	0.000	0.000	0.000	0.000
135	A	137	PRO	0	-0.013	0.013	17.335	0.593	0.593	0.000	0.000	0.000	0.000
136	A	138	SER	0	-0.006	-0.040	20.287	-0.178	-0.178	0.000	0.000	0.000	0.000
137	A	139	LYS	1	0.850	0.912	22.838	9.663	9.663	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.874	-0.922	25.507	-9.965	-9.965	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.834	0.908	23.488	11.637	11.637	0.000	0.000	0.000	0.000
140	A	142	GLN	0	-0.043	-0.016	21.983	-0.624	-0.624	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.037	-0.013	18.187	-0.626	-0.626	0.000	0.000	0.000	0.000
142	A	144	VAL	0	0.012	0.009	18.484	0.573	0.573	0.000	0.000	0.000	0.000
143	A	145	LYS	1	0.839	0.916	17.625	13.283	13.283	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.789	-0.871	16.053	-15.489	-15.489	0.000	0.000	0.000	0.000
145	A	147	GLY	0	-0.003	-0.004	14.977	-1.179	-1.179	0.000	0.000	0.000	0.000
146	A	148	ALA	0	-0.002	-0.003	11.037	0.534	0.534	0.000	0.000	0.000	0.000
147	A	149	THR	0	-0.001	0.018	11.829	-1.629	-1.629	0.000	0.000	0.000	0.000
148	A	150	THR	0	-0.031	-0.017	13.089	1.897	1.897	0.000	0.000	0.000	0.000
149	A	151	LEU	0	-0.022	0.000	12.615	-1.020	-1.020	0.000	0.000	0.000	0.000
150	A	152	LEU	0	0.019	-0.001	14.478	1.023	1.023	0.000	0.000	0.000	0.000
151	A	153	TRP	0	0.006	-0.012	15.689	-0.319	-0.319	0.000	0.000	0.000	0.000
152	A	154	PHE	0	-0.041	-0.033	15.471	0.270	0.270	0.000	0.000	0.000	0.000
153	A	155	GLU	-1	-0.792	-0.871	19.209	-10.134	-10.134	0.000	0.000	0.000	0.000
154	A	156	HIS	0	-0.006	0.025	21.706	0.070	0.070	0.000	0.000	0.000	0.000
155	A	157	PRO	0	-0.038	-0.022	19.111	-0.607	-0.607	0.000	0.000	0.000	0.000
156	A	158	ALA	0	0.048	0.012	20.444	0.463	0.463	0.000	0.000	0.000	0.000
157	A	159	GLU	-1	-0.794	-0.852	18.626	-12.662	-12.662	0.000	0.000	0.000	0.000
158	A	160	ARG	1	0.785	0.887	14.572	13.877	13.877	0.000	0.000	0.000	0.000
159	A	161	PHE	0	-0.003	-0.007	12.871	0.478	0.478	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.034	-0.013	10.158	-0.672	-0.672	0.000	0.000	0.000	0.000
161	A	163	ILE	0	-0.025	-0.010	8.456	0.876	0.876	0.000	0.000	0.000	0.000
162	A	164	VAL	0	0.025	0.017	8.384	-1.766	-1.766	0.000	0.000	0.000	0.000
163	A	165	THR	0	0.022	-0.005	7.305	1.043	1.043	0.000	0.000	0.000	0.000
164	A	166	ASP	-1	-0.770	-0.864	7.042	-32.369	-32.369	0.000	0.000	0.000	0.000
167	A	169	THR	0	-0.011	-0.032	6.415	1.529	1.529	0.000	0.000	0.000	0.000
171	A	173	LEU	0	0.036	-0.001	5.615	2.346	2.346	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.878	0.943	7.627	20.790	20.790	0.000	0.000	0.000	0.000
175	A	177	LEU	0	0.046	0.037	8.219	1.596	1.596	0.000	0.000	0.000	0.000
176	A	178	ARG	1	0.818	0.902	6.133	30.362	30.362	0.000	0.000	0.000	0.000
177	A	179	GLY	0	-0.033	-0.011	9.751	0.764	0.764	0.000	0.000	0.000	0.000
178	A	180	GLU	-1	-0.980	-0.972	12.687	-14.565	-14.565	0.000	0.000	0.000	0.000
179	A	181	ALA	0	-0.035	-0.026	10.083	0.752	0.752	0.000	0.000	0.000	0.000
180	A	182	GLU	-1	-0.852	-0.916	11.490	-15.666	-15.666	0.000	0.000	0.000	0.000
181	A	183	LEU	0	-0.026	-0.015	6.571	-0.882	-0.882	0.000	0.000	0.000	0.000
182	A	184	ASN	0	0.023	0.006	8.028	0.707	0.707	0.000	0.000	0.000	0.000
183	A	185	ASN	0	0.059	0.026	7.272	-0.571	-0.571	0.000	0.000	0.000	0.000
184	A	186	SER	0	0.063	0.026	8.358	1.139	1.139	0.000	0.000	0.000	0.000
185	A	187	GLN	0	0.007	0.006	10.054	1.912	1.912	0.000	0.000	0.000	0.000
186	A	188	GLN	0	0.022	0.015	11.740	1.092	1.092	0.000	0.000	0.000	0.000
187	A	189	TRP	0	0.072	0.011	11.247	0.728	0.728	0.000	0.000	0.000	0.000
188	A	190	LEU	0	-0.055	-0.013	13.281	0.791	0.791	0.000	0.000	0.000	0.000
189	A	191	ALA	0	0.016	0.006	15.725	0.752	0.752	0.000	0.000	0.000	0.000
190	A	192	LEU	0	0.018	0.012	14.377	0.642	0.642	0.000	0.000	0.000	0.000
191	A	193	ASN	0	0.016	0.016	15.766	0.575	0.575	0.000	0.000	0.000	0.000
192	A	194	ILE	0	-0.041	-0.012	18.932	0.572	0.572	0.000	0.000	0.000	0.000
193	A	195	GLU	-1	-0.788	-0.865	21.095	-11.247	-11.247	0.000	0.000	0.000	0.000
194	A	196	ALA	0	-0.023	-0.012	21.260	0.402	0.402	0.000	0.000	0.000	0.000
195	A	197	GLY	0	0.041	0.018	23.021	0.324	0.324	0.000	0.000	0.000	0.000
196	A	198	PHE	0	-0.037	-0.016	19.497	0.196	0.196	0.000	0.000	0.000	0.000
197	A	199	PRO	0	0.013	0.016	21.260	-0.356	-0.356	0.000	0.000	0.000	0.000
198	A	200	VAL	0	0.010	0.017	17.926	-0.521	-0.521	0.000	0.000	0.000	0.000
199	A	201	ILE	0	-0.024	-0.007	20.373	0.505	0.505	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.705	-0.803	17.634	-15.513	-15.513	0.000	0.000	0.000	0.000
201	A	203	ALA	0	0.001	-0.020	20.352	0.646	0.646	0.000	0.000	0.000	0.000
202	A	204	ALA	0	-0.019	0.000	22.495	0.411	0.411	0.000	0.000	0.000	0.000
203	A	205	ASN	0	-0.018	-0.025	23.789	0.756	0.756	0.000	0.000	0.000	0.000
204	A	206	SER	0	-0.020	-0.016	24.010	0.327	0.327	0.000	0.000	0.000	0.000
205	A	207	GLY	0	-0.004	-0.012	25.845	0.275	0.275	0.000	0.000	0.000	0.000
206	A	208	GLN	0	-0.067	-0.029	28.745	0.676	0.676	0.000	0.000	0.000	0.000
207	A	209	PHE	0	-0.032	-0.024	27.651	0.413	0.413	0.000	0.000	0.000	0.000
208	A	210	ILE	0	-0.039	-0.002	30.196	-0.117	-0.117	0.000	0.000	0.000	0.000
209	A	211	PRO	0	0.086	0.019	29.064	-0.043	-0.043	0.000	0.000	0.000	0.000
210	A	212	GLN	0	-0.011	-0.009	29.892	-0.300	-0.300	0.000	0.000	0.000	0.000
211	A	213	ALA	0	-0.050	-0.014	31.650	0.085	0.085	0.000	0.000	0.000	0.000
212	A	214	THR	0	-0.038	-0.038	26.554	-0.161	-0.161	0.000	0.000	0.000	0.000
213	A	215	ASN	0	0.053	0.019	27.599	-0.044	-0.044	0.000	0.000	0.000	0.000
214	A	216	LEU	0	0.020	0.012	24.598	0.048	0.048	0.000	0.000	0.000	0.000
215	A	217	GLN	0	-0.002	-0.019	28.408	-0.244	-0.244	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.005	0.008	30.507	0.107	0.107	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.036	-0.008	24.405	-0.115	-0.115	0.000	0.000	0.000	0.000
218	A	220	GLY	0	0.010	0.014	26.376	-0.289	-0.289	0.000	0.000	0.000	0.000
219	A	221	GLY	0	0.032	0.031	26.733	-0.080	-0.080	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.051	-0.031	27.462	-0.027	-0.027	0.000	0.000	0.000	0.000
221	A	223	SER	0	0.039	0.033	31.021	0.251	0.251	0.000	0.000	0.000	0.000
222	A	224	PHE	0	-0.026	-0.039	33.812	0.085	0.085	0.000	0.000	0.000	0.000
223	A	225	LYS	1	0.926	0.951	37.007	7.346	7.346	0.000	0.000	0.000	0.000
224	A	226	LYS	1	0.802	0.937	31.263	9.374	9.374	0.000	0.000	0.000	0.000
225	A	227	GLY	0	0.017	0.003	36.934	0.156	0.156	0.000	0.000	0.000	0.000
226	A	228	CYS	0	-0.051	-0.037	36.381	-0.121	-0.121	0.000	0.000	0.000	0.000
227	A	229	TYR	0	0.052	0.032	32.503	-0.052	-0.052	0.000	0.000	0.000	0.000
228	A	230	THR	0	-0.036	-0.040	31.959	0.380	0.380	0.000	0.000	0.000	0.000
229	A	231	GLY	0	0.041	0.025	33.023	-0.171	-0.171	0.000	0.000	0.000	0.000
230	A	232	GLN	0	-0.011	0.001	35.391	0.201	0.201	0.000	0.000	0.000	0.000
231	A	233	GLU	-1	-0.834	-0.890	36.599	-6.862	-6.862	0.000	0.000	0.000	0.000
232	A	234	MET	0	0.034	0.011	36.996	0.156	0.156	0.000	0.000	0.000	0.000
233	A	235	VAL	0	0.003	0.010	32.948	0.010	0.010	0.000	0.000	0.000	0.000
234	A	236	ALA	0	0.032	0.017	35.982	0.022	0.022	0.000	0.000	0.000	0.000
235	A	237	ARG	1	0.840	0.891	38.991	6.889	6.889	0.000	0.000	0.000	0.000
236	A	238	ALA	0	-0.014	-0.002	36.787	0.128	0.128	0.000	0.000	0.000	0.000
237	A	239	LYS	1	0.902	0.961	37.772	7.412	7.412	0.000	0.000	0.000	0.000
238	A	240	PHE	0	-0.007	-0.001	39.565	0.151	0.151	0.000	0.000	0.000	0.000
239	A	241	ARG	1	0.981	0.968	42.719	6.053	6.053	0.000	0.000	0.000	0.000
240	A	242	GLY	0	0.004	0.012	43.207	0.148	0.148	0.000	0.000	0.000	0.000
241	A	243	ALA	0	-0.042	0.000	41.856	0.024	0.024	0.000	0.000	0.000	0.000
242	A	244	ASN	0	0.014	-0.004	35.284	-0.075	-0.075	0.000	0.000	0.000	0.000
243	A	245	LYS	1	0.800	0.890	38.997	7.043	7.043	0.000	0.000	0.000	0.000
244	A	246	ARG	1	0.914	0.970	33.354	8.348	8.348	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.026	0.020	32.883	0.073	0.073	0.000	0.000	0.000	0.000
246	A	248	LEU	0	-0.013	0.007	25.107	-0.050	-0.050	0.000	0.000	0.000	0.000
247	A	249	TRP	0	-0.010	-0.006	29.587	0.129	0.129	0.000	0.000	0.000	0.000
248	A	250	LEU	0	0.009	0.012	25.254	-0.302	-0.302	0.000	0.000	0.000	0.000
249	A	251	LEU	0	-0.016	-0.003	28.082	0.344	0.344	0.000	0.000	0.000	0.000
250	A	252	ALA	0	0.039	0.022	27.756	-0.419	-0.419	0.000	0.000	0.000	0.000
251	A	253	GLY	0	-0.008	-0.015	29.119	0.374	0.374	0.000	0.000	0.000	0.000
252	A	254	SER	0	-0.049	-0.029	29.741	-0.258	-0.258	0.000	0.000	0.000	0.000
253	A	255	ALA	0	-0.012	0.004	29.024	0.193	0.193	0.000	0.000	0.000	0.000
254	A	256	SER	0	-0.070	-0.055	29.228	-0.265	-0.265	0.000	0.000	0.000	0.000
255	A	257	ARG	1	0.805	0.870	27.040	9.721	9.721	0.000	0.000	0.000	0.000
256	A	258	LEU	0	-0.006	-0.007	21.487	0.211	0.211	0.000	0.000	0.000	0.000
257	A	259	PRO	0	-0.037	-0.006	25.452	0.029	0.029	0.000	0.000	0.000	0.000
258	A	260	GLU	-1	-0.875	-0.959	23.785	-11.566	-11.566	0.000	0.000	0.000	0.000
259	A	261	ALA	0	-0.022	-0.013	21.954	0.320	0.320	0.000	0.000	0.000	0.000
260	A	262	GLY	0	0.006	-0.004	24.048	-0.024	-0.024	0.000	0.000	0.000	0.000
261	A	263	GLU	-1	-0.834	-0.858	27.419	-9.404	-9.404	0.000	0.000	0.000	0.000
262	A	264	ASP	-1	-0.822	-0.874	29.438	-8.309	-8.309	0.000	0.000	0.000	0.000
263	A	265	LEU	0	0.040	0.027	29.601	-0.102	-0.102	0.000	0.000	0.000	0.000
264	A	266	GLU	-1	-0.830	-0.921	33.275	-7.400	-7.400	0.000	0.000	0.000	0.000
265	A	267	LEU	0	-0.008	-0.005	36.721	-0.097	-0.097	0.000	0.000	0.000	0.000
266	A	268	LYS	1	0.870	0.931	39.231	6.637	6.637	0.000	0.000	0.000	0.000
267	A	269	MET	0	-0.024	-0.010	42.172	0.023	0.023	0.000	0.000	0.000	0.000
268	A	270	GLY	0	0.023	0.023	45.533	0.109	0.109	0.000	0.000	0.000	0.000
269	A	271	GLU	-1	-0.856	-0.937	46.480	-6.374	-6.374	0.000	0.000	0.000	0.000
270	A	272	ASN	0	-0.037	0.000	46.217	-0.039	-0.039	0.000	0.000	0.000	0.000
271	A	273	TRP	0	0.064	0.032	38.484	-0.092	-0.092	0.000	0.000	0.000	0.000
272	A	274	ARG	1	0.872	0.914	40.004	7.142	7.142	0.000	0.000	0.000	0.000
273	A	275	ARG	1	0.869	0.927	36.181	7.772	7.772	0.000	0.000	0.000	0.000
274	A	276	THR	0	-0.052	-0.045	36.128	0.250	0.250	0.000	0.000	0.000	0.000
275	A	277	GLY	0	0.032	0.022	33.481	-0.148	-0.148	0.000	0.000	0.000	0.000
276	A	278	THR	0	-0.080	-0.033	28.649	0.096	0.096	0.000	0.000	0.000	0.000
277	A	279	VAL	0	0.011	0.018	24.703	-0.026	-0.026	0.000	0.000	0.000	0.000
278	A	280	LEU	0	-0.051	-0.013	23.219	-0.110	-0.110	0.000	0.000	0.000	0.000
279	A	281	ALA	0	0.025	0.005	19.831	-0.518	-0.518	0.000	0.000	0.000	0.000
280	A	282	ALA	0	0.009	0.003	21.248	0.513	0.513	0.000	0.000	0.000	0.000
281	A	283	VAL	0	0.025	0.018	18.031	-0.509	-0.509	0.000	0.000	0.000	0.000
282	A	284	LYS	1	0.891	0.943	20.836	10.959	10.959	0.000	0.000	0.000	0.000
283	A	285	LEU	0	0.006	0.001	20.340	-0.535	-0.535	0.000	0.000	0.000	0.000
284	A	286	GLU	-1	-0.938	-0.976	19.090	-12.580	-12.580	0.000	0.000	0.000	0.000
285	A	287	ASP	-1	-0.858	-0.897	21.825	-10.384	-10.384	0.000	0.000	0.000	0.000
286	A	288	GLY	0	0.007	0.002	24.628	0.420	0.420	0.000	0.000	0.000	0.000
287	A	289	GLN	0	-0.009	-0.005	26.166	-0.148	-0.148	0.000	0.000	0.000	0.000
288	A	290	VAL	0	-0.047	-0.015	25.097	-0.437	-0.437	0.000	0.000	0.000	0.000
289	A	291	VAL	0	0.006	-0.005	22.521	0.375	0.375	0.000	0.000	0.000	0.000
290	A	292	VAL	0	0.005	-0.013	23.994	-0.375	-0.375	0.000	0.000	0.000	0.000
291	A	293	GLN	0	0.032	0.013	22.079	0.191	0.191	0.000	0.000	0.000	0.000
292	A	294	VAL	0	0.021	0.000	25.407	-0.150	-0.150	0.000	0.000	0.000	0.000
293	A	295	VAL	0	0.014	0.014	28.180	0.141	0.141	0.000	0.000	0.000	0.000
294	A	296	MET	0	-0.016	-0.008	30.584	0.133	0.133	0.000	0.000	0.000	0.000
295	A	297	ASN	0	-0.021	-0.014	34.344	-0.147	-0.147	0.000	0.000	0.000	0.000
296	A	298	ASN	0	-0.001	-0.003	36.767	0.067	0.067	0.000	0.000	0.000	0.000
297	A	299	ASP	-1	-0.808	-0.902	37.709	-6.886	-6.886	0.000	0.000	0.000	0.000
298	A	300	MET	0	-0.052	-0.016	36.854	0.171	0.171	0.000	0.000	0.000	0.000
299	A	301	GLU	-1	-0.837	-0.915	39.583	-6.566	-6.566	0.000	0.000	0.000	0.000
300	A	302	PRO	0	-0.008	0.006	38.673	-0.166	-0.166	0.000	0.000	0.000	0.000
301	A	303	ASP	-1	-0.933	-0.964	38.586	-6.816	-6.816	0.000	0.000	0.000	0.000
302	A	304	SER	0	-0.069	-0.051	38.260	0.052	0.052	0.000	0.000	0.000	0.000
303	A	305	ILE	0	-0.030	-0.010	37.802	-0.200	-0.200	0.000	0.000	0.000	0.000
304	A	306	PHE	0	0.048	-0.005	34.434	0.093	0.093	0.000	0.000	0.000	0.000
305	A	307	ARG	1	0.797	0.894	34.147	7.594	7.594	0.000	0.000	0.000	0.000
306	A	308	VAL	0	0.029	0.018	29.304	-0.045	-0.045	0.000	0.000	0.000	0.000
307	A	309	ARG	1	0.883	0.917	32.327	8.505	8.505	0.000	0.000	0.000	0.000
308	A	310	ASP	-1	-0.914	-0.960	34.552	-7.681	-7.681	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.793	-0.854	32.764	-8.663	-8.663	0.000	0.000	0.000	0.000
310	A	312	ALA	0	-0.013	-0.011	35.631	0.222	0.222	0.000	0.000	0.000	0.000
311	A	313	ASN	0	-0.100	-0.038	33.937	0.233	0.233	0.000	0.000	0.000	0.000
312	A	314	THR	0	0.024	0.000	35.230	-0.042	-0.042	0.000	0.000	0.000	0.000
313	A	315	LEU	0	-0.044	-0.020	29.626	-0.222	-0.222	0.000	0.000	0.000	0.000
314	A	316	HIS	1	0.840	0.906	32.431	8.654	8.654	0.000	0.000	0.000	0.000
315	A	317	ILE	0	0.038	0.010	32.461	-0.289	-0.289	0.000	0.000	0.000	0.000
316	A	318	GLU	-1	-0.836	-0.899	29.334	-8.554	-8.554	0.000	0.000	0.000	0.000
317	A	319	PRO	0	-0.051	-0.022	31.743	-0.008	-0.008	0.000	0.000	0.000	0.000
318	A	320	LEU	0	0.003	0.003	28.164	-0.247	-0.247	0.000	0.000	0.000	0.000
319	A	321	PRO	0	-0.003	0.001	26.236	0.220	0.220	0.000	0.000	0.000	0.000
320	A	322	TYR	0	-0.062	-0.043	26.365	0.125	0.125	0.000	0.000	0.000	0.000
321	A	323	SER	0	-0.010	-0.034	30.860	0.105	0.105	0.000	0.000	0.000	0.000
322	A	324	LEU	0	-0.061	-0.053	31.750	-0.218	-0.218	0.000	0.000	0.000	0.000
323	A	325	GLU	-2	-1.890	-1.893	35.221	-14.433	-14.433	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:PHE)