FMO DATABASE

FMODB ID: QL87Y

Calculation Name: 1JVB-A-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JVB

Chain ID: A

ChEMBL ID:

UniProt ID: P39462

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	347
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5276712.473693
FMO2-HF: Nuclear repulsion	5144456.980298
FMO2-HF: Total energy	-132255.493396
FMO2-MP2: Total energy	-132639.217409

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:1:MET)

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

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.
-217.831	-210.995	51.455	-26.064	-32.225	-0.25

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.653 / q_NPA : 0.833

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	3	ALA	0	0.016	0.003	2.699	2.448	4.773	0.210	-0.910	-1.625	-0.003
4	A	4	VAL	0	-0.018	-0.004	4.740	1.976	2.072	-0.001	-0.017	-0.077	0.000
17	A	17	GLU	-1	-0.793	-0.878	1.728	-138.872	-141.328	18.161	-9.719	-5.987	-0.111
18	A	18	ILE	0	-0.016	-0.014	2.352	10.196	12.121	2.419	-1.176	-3.168	-0.002
19	A	19	GLY	0	0.038	0.015	1.781	-38.243	-40.831	12.684	-5.747	-4.350	-0.072
20	A	20	VAL	0	0.012	-0.004	2.246	-4.728	-2.771	5.145	-2.440	-4.661	-0.004
21	A	21	PRO	0	-0.013	-0.006	2.421	4.338	4.018	0.904	0.804	-1.387	0.000
65	A	65	THR	0	-0.026	0.003	4.635	-0.111	-0.070	-0.001	-0.002	-0.038	0.000
127	A	127	ALA	0	0.057	-0.003	2.586	-4.012	-3.499	0.545	-0.254	-0.804	-0.001
128	A	128	GLU	-1	-0.816	-0.895	2.251	-74.281	-70.649	5.765	-4.504	-4.893	-0.045
129	A	129	TYR	0	-0.018	-0.020	2.726	4.078	4.408	4.963	-1.335	-3.958	0.002
130	A	130	VAL	0	0.003	0.011	2.746	-5.645	-4.341	0.662	-0.762	-1.203	-0.014
131	A	131	ILE	0	-0.012	-0.005	4.909	1.371	1.448	-0.001	-0.002	-0.074	0.000
5	A	5	ARG	1	0.817	0.861	5.714	32.963	32.963	0.000	0.000	0.000	0.000
6	A	6	LEU	0	0.016	0.021	9.378	1.050	1.050	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.016	-0.027	11.593	-0.706	-0.706	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.845	-0.920	13.916	-14.010	-14.010	0.000	0.000	0.000	0.000
9	A	9	ILE	0	0.016	0.011	17.679	-0.217	-0.217	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.024	0.020	19.813	0.466	0.466	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.810	0.900	18.105	14.259	14.259	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.018	0.015	17.368	-0.028	-0.028	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.024	-0.014	12.219	-0.464	-0.464	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.012	0.006	12.156	-0.422	-0.422	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.003	0.005	6.891	-1.341	-1.341	0.000	0.000	0.000	0.000
16	A	16	GLN	0	-0.008	-0.007	6.838	0.752	0.752	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.930	0.954	5.662	23.639	23.639	0.000	0.000	0.000	0.000
23	A	23	PRO	0	-0.042	-0.003	9.237	0.589	0.589	0.000	0.000	0.000	0.000
24	A	24	LYS	1	0.983	0.981	11.185	16.374	16.374	0.000	0.000	0.000	0.000
25	A	25	GLY	0	0.096	0.052	14.819	-0.045	-0.045	0.000	0.000	0.000	0.000
26	A	26	PRO	0	-0.045	-0.015	16.900	-0.163	-0.163	0.000	0.000	0.000	0.000
27	A	27	GLN	0	-0.005	0.003	11.342	-0.451	-0.451	0.000	0.000	0.000	0.000
28	A	28	VAL	0	0.032	0.000	11.829	0.318	0.318	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.055	-0.009	5.015	-0.675	-0.675	0.000	0.000	0.000	0.000
30	A	30	ILE	0	-0.004	-0.008	7.875	0.998	0.998	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.974	0.998	7.149	26.723	26.723	0.000	0.000	0.000	0.000
32	A	32	VAL	0	-0.053	-0.023	7.016	2.465	2.465	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.833	-0.923	9.332	-18.476	-18.476	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.040	-0.023	12.316	0.872	0.872	0.000	0.000	0.000	0.000
35	A	35	ALA	0	0.007	0.015	10.542	0.048	0.048	0.000	0.000	0.000	0.000
36	A	36	GLY	0	-0.042	-0.017	12.660	0.286	0.286	0.000	0.000	0.000	0.000
37	A	37	VAL	0	0.002	0.004	14.714	-0.555	-0.555	0.000	0.000	0.000	0.000
38	A	38	CYS	0	-0.070	-0.041	16.929	0.866	0.866	0.000	0.000	0.000	0.000
39	A	39	HIS	0	0.041	0.011	19.697	-0.256	-0.256	0.000	0.000	0.000	0.000
40	A	40	SER	0	0.005	-0.008	19.236	0.350	0.350	0.000	0.000	0.000	0.000
41	A	41	ASP	-1	-0.760	-0.891	15.411	-16.319	-16.319	0.000	0.000	0.000	0.000
42	A	42	VAL	0	0.008	0.013	17.514	-0.370	-0.370	0.000	0.000	0.000	0.000
43	A	43	HIS	1	0.817	0.911	20.352	11.808	11.808	0.000	0.000	0.000	0.000
44	A	44	MET	0	0.029	0.047	14.459	0.328	0.328	0.000	0.000	0.000	0.000
45	A	45	ARG	1	0.772	0.850	16.724	14.490	14.490	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.002	0.015	17.611	0.334	0.334	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.037	0.017	18.124	0.447	0.447	0.000	0.000	0.000	0.000
48	A	48	ARG	1	0.795	0.888	19.185	11.549	11.549	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.036	0.006	19.441	-0.355	-0.355	0.000	0.000	0.000	0.000
50	A	50	GLY	0	0.040	0.023	21.855	0.336	0.336	0.000	0.000	0.000	0.000
51	A	51	ASN	0	0.001	-0.011	25.507	-0.269	-0.269	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.037	0.044	23.598	0.050	0.050	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.830	0.875	22.664	10.323	10.323	0.000	0.000	0.000	0.000
54	A	54	ILE	0	0.004	-0.016	15.606	0.092	0.092	0.000	0.000	0.000	0.000
55	A	55	VAL	0	-0.013	0.004	18.318	-0.235	-0.235	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.915	-0.972	20.148	-11.840	-11.840	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.788	-0.855	23.317	-10.433	-10.433	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.071	-0.032	18.806	0.116	0.116	0.000	0.000	0.000	0.000
59	A	59	GLY	0	0.032	0.027	19.134	-0.381	-0.381	0.000	0.000	0.000	0.000
60	A	60	VAL	0	-0.043	-0.014	14.246	-0.533	-0.533	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.937	0.971	14.521	17.450	17.450	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.007	0.021	13.479	-1.015	-1.015	0.000	0.000	0.000	0.000
63	A	63	PRO	0	-0.060	-0.037	10.291	0.498	0.498	0.000	0.000	0.000	0.000
64	A	64	VAL	0	0.027	0.006	9.243	-0.811	-0.811	0.000	0.000	0.000	0.000
66	A	66	LEU	0	0.062	0.040	7.637	1.626	1.626	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.072	0.023	9.020	-1.483	-1.483	0.000	0.000	0.000	0.000
68	A	68	HIS	1	0.804	0.881	10.912	15.027	15.027	0.000	0.000	0.000	0.000
69	A	69	GLU	-1	-0.767	-0.851	13.611	-13.256	-13.256	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.024	0.008	9.931	-0.894	-0.894	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.001	-0.002	13.008	1.099	1.099	0.000	0.000	0.000	0.000
72	A	72	GLY	0	0.051	0.027	11.833	-1.233	-1.233	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.850	0.926	12.091	18.067	18.067	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.036	-0.001	11.433	-1.377	-1.377	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.861	-0.927	8.186	-24.765	-24.765	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.859	-0.939	10.721	-19.149	-19.149	0.000	0.000	0.000	0.000
77	A	77	VAL	0	-0.001	0.002	12.204	-0.112	-0.112	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.014	0.016	14.514	-0.369	-0.369	0.000	0.000	0.000	0.000
79	A	79	ASP	-1	-0.867	-0.950	15.781	-13.421	-13.421	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.916	-0.961	19.027	-11.955	-11.955	0.000	0.000	0.000	0.000
81	A	81	VAL	0	-0.085	-0.042	15.962	0.358	0.358	0.000	0.000	0.000	0.000
82	A	82	VAL	0	0.025	0.015	19.405	0.218	0.218	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.002	0.000	21.988	-0.062	-0.062	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.063	-0.041	18.112	0.102	0.102	0.000	0.000	0.000	0.000
85	A	85	SER	0	0.001	-0.007	19.099	0.312	0.312	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.856	0.911	13.613	18.616	18.616	0.000	0.000	0.000	0.000
87	A	87	GLY	0	0.004	0.005	15.293	0.656	0.656	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.821	-0.896	16.800	-12.903	-12.903	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.029	-0.005	16.131	-0.883	-0.883	0.000	0.000	0.000	0.000
90	A	90	VAL	0	-0.024	-0.023	14.394	0.948	0.948	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.043	0.028	15.551	-0.681	-0.681	0.000	0.000	0.000	0.000
92	A	92	VAL	0	0.006	-0.014	11.909	0.389	0.389	0.000	0.000	0.000	0.000
93	A	93	ASN	0	-0.008	-0.012	15.132	-0.011	-0.011	0.000	0.000	0.000	0.000
94	A	94	PRO	0	0.025	0.010	14.082	-0.353	-0.353	0.000	0.000	0.000	0.000
95	A	95	TRP	0	-0.020	-0.026	15.180	-0.231	-0.231	0.000	0.000	0.000	0.000
96	A	96	GLN	0	-0.011	-0.011	13.860	0.562	0.562	0.000	0.000	0.000	0.000
97	A	97	GLY	0	0.079	0.021	18.258	0.048	0.048	0.000	0.000	0.000	0.000
98	A	98	GLU	-1	-0.812	-0.934	19.594	-10.949	-10.949	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.007	-0.014	21.406	-0.061	-0.061	0.000	0.000	0.000	0.000
100	A	100	ASN	0	-0.008	-0.001	24.544	0.612	0.612	0.000	0.000	0.000	0.000
101	A	101	CYS	0	-0.065	0.027	25.539	0.356	0.356	0.000	0.000	0.000	0.000
102	A	102	TYR	0	0.055	0.018	28.155	0.081	0.081	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.063	0.017	27.489	0.130	0.130	0.000	0.000	0.000	0.000
104	A	104	CYS	0	-0.060	-0.013	23.918	-0.161	-0.161	0.000	0.000	0.000	0.000
105	A	105	ARG	1	0.853	0.919	26.867	8.716	8.716	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.032	0.002	30.253	0.185	0.185	0.000	0.000	0.000	0.000
107	A	107	GLY	0	0.002	0.007	27.989	0.087	0.087	0.000	0.000	0.000	0.000
108	A	108	GLU	-1	-0.808	-0.890	27.630	-9.180	-9.180	0.000	0.000	0.000	0.000
109	A	109	GLU	-1	-0.812	-0.916	22.571	-11.303	-11.303	0.000	0.000	0.000	0.000
110	A	110	HIS	0	0.022	0.023	21.864	-0.372	-0.372	0.000	0.000	0.000	0.000
111	A	111	LEU	0	-0.057	-0.036	22.924	-0.176	-0.176	0.000	0.000	0.000	0.000
112	A	112	CYS	0	-0.083	0.006	22.310	0.148	0.148	0.000	0.000	0.000	0.000
113	A	113	ASP	-1	-0.784	-0.915	23.940	-9.613	-9.613	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.063	-0.061	21.738	-0.019	-0.019	0.000	0.000	0.000	0.000
115	A	115	PRO	0	-0.008	0.018	19.547	-0.296	-0.296	0.000	0.000	0.000	0.000
116	A	116	ARG	1	0.925	0.962	15.094	12.981	12.981	0.000	0.000	0.000	0.000
117	A	117	TRP	0	-0.009	0.002	15.242	-0.304	-0.304	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.029	0.008	10.233	-0.523	-0.523	0.000	0.000	0.000	0.000
119	A	119	GLY	0	0.005	-0.007	10.676	0.618	0.618	0.000	0.000	0.000	0.000
120	A	120	ILE	0	-0.106	-0.055	11.584	0.474	0.474	0.000	0.000	0.000	0.000
121	A	121	ASN	0	0.016	-0.026	14.493	-0.164	-0.164	0.000	0.000	0.000	0.000
122	A	122	PHE	0	-0.003	0.014	10.576	-0.170	-0.170	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.796	-0.880	5.777	-27.506	-27.506	0.000	0.000	0.000	0.000
124	A	124	GLY	0	-0.030	-0.020	7.757	0.739	0.739	0.000	0.000	0.000	0.000
125	A	125	ALA	0	-0.038	-0.027	6.206	-2.469	-2.469	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.033	0.007	7.696	0.246	0.246	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.001	0.002	7.308	0.683	0.683	0.000	0.000	0.000	0.000
133	A	133	PRO	0	-0.016	-0.026	10.968	0.248	0.248	0.000	0.000	0.000	0.000
134	A	134	HIS	0	0.035	0.015	13.051	0.291	0.291	0.000	0.000	0.000	0.000
135	A	135	TYR	0	0.034	0.028	16.035	0.058	0.058	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.869	0.931	16.913	11.632	11.632	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.089	-0.045	16.020	0.412	0.412	0.000	0.000	0.000	0.000
138	A	138	MET	0	0.013	0.021	14.552	-0.966	-0.966	0.000	0.000	0.000	0.000
139	A	139	TYR	0	0.012	0.018	17.564	0.807	0.807	0.000	0.000	0.000	0.000
140	A	140	LYS	1	0.817	0.894	19.388	11.889	11.889	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.063	-0.021	18.552	0.481	0.481	0.000	0.000	0.000	0.000
142	A	142	ARG	1	0.866	0.921	21.928	10.735	10.735	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.912	0.958	25.263	9.526	9.526	0.000	0.000	0.000	0.000
144	A	144	LEU	0	-0.029	0.000	22.663	0.038	0.038	0.000	0.000	0.000	0.000
145	A	145	ASN	0	0.044	0.013	20.125	-0.877	-0.877	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.066	0.011	15.549	0.187	0.187	0.000	0.000	0.000	0.000
147	A	147	VAL	0	0.021	-0.001	16.969	-0.129	-0.129	0.000	0.000	0.000	0.000
148	A	148	GLU	-1	-0.887	-0.942	18.836	-11.306	-11.306	0.000	0.000	0.000	0.000
149	A	149	ALA	0	0.018	0.007	18.942	0.382	0.382	0.000	0.000	0.000	0.000
150	A	150	ALA	0	0.050	0.030	15.699	0.257	0.257	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.005	0.012	17.390	0.117	0.117	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.018	-0.018	20.153	0.435	0.435	0.000	0.000	0.000	0.000
153	A	153	THR	0	-0.047	-0.022	16.581	0.276	0.276	0.000	0.000	0.000	0.000
154	A	154	CYS	0	0.038	0.030	18.616	-0.046	-0.046	0.000	0.000	0.000	0.000
155	A	155	SER	0	0.011	0.022	20.451	0.387	0.387	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.054	0.041	23.291	0.451	0.451	0.000	0.000	0.000	0.000
157	A	157	ILE	0	-0.022	0.001	21.487	0.417	0.417	0.000	0.000	0.000	0.000
158	A	158	THR	0	0.012	-0.009	23.612	0.341	0.341	0.000	0.000	0.000	0.000
159	A	159	THR	0	-0.032	-0.030	26.075	0.397	0.397	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.012	0.017	27.793	0.387	0.387	0.000	0.000	0.000	0.000
161	A	161	ARG	1	0.738	0.853	27.929	9.563	9.563	0.000	0.000	0.000	0.000
162	A	162	ALA	0	0.002	0.000	29.995	0.276	0.276	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.013	0.003	32.180	0.282	0.282	0.000	0.000	0.000	0.000
164	A	164	ARG	1	0.836	0.904	30.009	8.915	8.915	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.877	0.943	32.041	8.563	8.563	0.000	0.000	0.000	0.000
166	A	166	ALA	0	0.017	0.006	35.541	0.204	0.204	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.064	-0.029	38.073	0.216	0.216	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.007	0.000	38.483	0.190	0.190	0.000	0.000	0.000	0.000
169	A	169	ASP	-1	-0.743	-0.838	41.442	-6.355	-6.355	0.000	0.000	0.000	0.000
170	A	170	PRO	0	0.040	-0.002	44.120	0.026	0.026	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.091	-0.046	46.769	0.107	0.107	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.773	0.887	44.108	6.524	6.524	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.020	-0.012	45.425	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.028	-0.014	37.691	-0.025	-0.025	0.000	0.000	0.000	0.000
175	A	175	LEU	0	0.003	0.007	41.138	0.068	0.068	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.014	-0.008	35.284	-0.155	-0.155	0.000	0.000	0.000	0.000
177	A	177	VAL	0	0.027	0.002	37.093	0.107	0.107	0.000	0.000	0.000	0.000
178	A	178	GLY	0	-0.007	0.008	34.780	-0.236	-0.236	0.000	0.000	0.000	0.000
179	A	179	ALA	0	-0.046	-0.028	34.198	-0.255	-0.255	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.013	0.003	35.456	-0.038	-0.038	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.027	0.018	31.674	-0.192	-0.192	0.000	0.000	0.000	0.000
182	A	182	GLY	0	-0.027	-0.014	27.992	0.057	0.057	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.004	0.000	25.988	-0.150	-0.150	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.066	0.026	28.951	0.113	0.113	0.000	0.000	0.000	0.000
185	A	185	THR	0	0.001	-0.012	31.480	0.063	0.063	0.000	0.000	0.000	0.000
186	A	186	MET	0	-0.027	-0.001	26.353	0.158	0.158	0.000	0.000	0.000	0.000
187	A	187	ALA	0	0.031	0.006	30.431	0.107	0.107	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.024	-0.002	32.540	0.182	0.182	0.000	0.000	0.000	0.000
189	A	189	GLN	0	0.011	0.010	30.271	0.247	0.247	0.000	0.000	0.000	0.000
190	A	190	ILE	0	0.000	-0.008	28.793	0.120	0.120	0.000	0.000	0.000	0.000
191	A	191	ALA	0	0.026	0.015	33.317	0.146	0.146	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.824	0.921	36.682	7.212	7.212	0.000	0.000	0.000	0.000
193	A	193	ALA	0	-0.046	-0.019	34.508	0.133	0.133	0.000	0.000	0.000	0.000
194	A	194	VAL	0	-0.073	-0.047	33.764	0.026	0.026	0.000	0.000	0.000	0.000
195	A	195	SER	0	-0.031	-0.029	37.101	0.147	0.147	0.000	0.000	0.000	0.000
196	A	196	GLY	0	0.008	0.002	39.987	0.146	0.146	0.000	0.000	0.000	0.000
197	A	197	ALA	0	-0.028	0.003	42.063	0.153	0.153	0.000	0.000	0.000	0.000
198	A	198	THR	0	0.013	0.015	43.290	-0.051	-0.051	0.000	0.000	0.000	0.000
199	A	199	ILE	0	-0.046	-0.029	38.887	-0.078	-0.078	0.000	0.000	0.000	0.000
200	A	200	ILE	0	0.015	0.010	42.605	0.063	0.063	0.000	0.000	0.000	0.000
201	A	201	GLY	0	0.003	-0.010	40.081	-0.178	-0.178	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.034	-0.017	40.112	0.174	0.174	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.809	-0.911	36.598	-8.362	-8.362	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.014	0.006	38.387	0.201	0.201	0.000	0.000	0.000	0.000
205	A	205	ARG	0	0.070	0.068	36.856	-0.019	-0.019	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.891	-0.938	40.281	-6.926	-6.926	0.000	0.000	0.000	0.000
207	A	207	GLU	0	0.000	-0.040	37.509	0.062	0.062	0.000	0.000	0.000	0.000
208	A	208	ALA	0	-0.029	0.000	36.491	-0.138	-0.138	0.000	0.000	0.000	0.000
209	A	209	VAL	0	0.039	0.013	37.541	-0.043	-0.043	0.000	0.000	0.000	0.000
210	A	210	GLU	-1	-0.808	-0.905	40.568	-7.071	-7.071	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.059	-0.033	35.116	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.032	0.009	36.912	-0.087	-0.087	0.000	0.000	0.000	0.000
213	A	213	LYS	1	0.914	0.958	38.084	6.860	6.860	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.885	0.946	35.138	8.230	8.230	0.000	0.000	0.000	0.000
215	A	215	ALA	0	-0.071	-0.026	34.948	-0.108	-0.108	0.000	0.000	0.000	0.000
216	A	216	GLY	0	0.018	0.012	36.467	-0.068	-0.068	0.000	0.000	0.000	0.000
217	A	217	ALA	0	-0.025	-0.016	39.572	0.115	0.115	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.827	-0.895	41.203	-6.706	-6.706	0.000	0.000	0.000	0.000
219	A	219	TYR	0	0.016	0.008	44.625	0.159	0.159	0.000	0.000	0.000	0.000
220	A	220	VAL	0	-0.042	-0.026	41.789	-0.174	-0.174	0.000	0.000	0.000	0.000
221	A	221	ILE	0	-0.022	0.001	43.773	0.138	0.138	0.000	0.000	0.000	0.000
222	A	222	ASN	0	0.070	0.015	43.502	-0.245	-0.245	0.000	0.000	0.000	0.000
223	A	223	ALA	0	0.008	-0.010	43.224	0.145	0.145	0.000	0.000	0.000	0.000
224	A	224	SER	0	-0.048	-0.036	43.223	0.048	0.048	0.000	0.000	0.000	0.000
225	A	225	MET	0	-0.078	-0.036	46.057	0.075	0.075	0.000	0.000	0.000	0.000
226	A	226	GLN	0	-0.004	0.002	48.183	0.026	0.026	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.770	-0.884	48.696	-6.051	-6.051	0.000	0.000	0.000	0.000
228	A	228	PRO	0	-0.016	-0.016	45.697	0.028	0.028	0.000	0.000	0.000	0.000
229	A	229	LEU	0	-0.033	-0.020	47.529	-0.007	-0.007	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.028	0.011	50.112	0.054	0.054	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.782	-0.855	49.657	-5.808	-5.808	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.004	-0.003	45.394	0.004	0.004	0.000	0.000	0.000	0.000
233	A	233	ARG	1	0.780	0.901	49.625	5.845	5.845	0.000	0.000	0.000	0.000
234	A	234	ARG	1	0.850	0.901	51.976	5.818	5.818	0.000	0.000	0.000	0.000
235	A	235	ILE	0	-0.051	-0.031	48.524	0.043	0.043	0.000	0.000	0.000	0.000
236	A	236	THR	0	-0.052	-0.042	48.848	0.017	0.017	0.000	0.000	0.000	0.000
237	A	237	GLU	-1	-0.897	-0.945	52.004	-5.234	-5.234	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.038	-0.030	54.972	0.078	0.078	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.812	0.924	49.378	5.926	5.926	0.000	0.000	0.000	0.000
240	A	240	GLY	0	0.023	0.003	49.952	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	241	VAL	0	-0.033	-0.032	44.066	0.018	0.018	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.759	-0.875	45.066	-6.162	-6.162	0.000	0.000	0.000	0.000
243	A	243	ALA	0	-0.002	0.006	39.938	-0.084	-0.084	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.010	0.001	39.075	0.049	0.049	0.000	0.000	0.000	0.000
245	A	245	ILE	0	0.003	0.008	33.619	-0.112	-0.112	0.000	0.000	0.000	0.000
246	A	246	ASP	-1	-0.711	-0.824	35.876	-8.021	-8.021	0.000	0.000	0.000	0.000
247	A	247	LEU	0	-0.002	-0.012	30.268	-0.155	-0.155	0.000	0.000	0.000	0.000
248	A	248	ASN	0	-0.047	-0.021	30.854	-0.427	-0.427	0.000	0.000	0.000	0.000
249	A	249	ASN	0	-0.003	-0.018	32.983	-0.283	-0.283	0.000	0.000	0.000	0.000
250	A	250	SER	0	0.056	0.036	35.375	0.040	0.040	0.000	0.000	0.000	0.000
251	A	251	GLU	-1	-0.842	-0.924	36.562	-7.038	-7.038	0.000	0.000	0.000	0.000
252	A	252	LYS	1	0.957	0.991	39.512	7.660	7.660	0.000	0.000	0.000	0.000
253	A	253	THR	0	-0.050	-0.033	37.420	0.100	0.100	0.000	0.000	0.000	0.000
254	A	254	LEU	0	0.012	0.003	37.664	0.163	0.163	0.000	0.000	0.000	0.000
255	A	255	SER	0	-0.012	-0.014	41.357	0.186	0.186	0.000	0.000	0.000	0.000
256	A	256	VAL	0	-0.031	-0.017	43.734	0.210	0.210	0.000	0.000	0.000	0.000
257	A	257	TYR	0	0.064	0.013	41.045	0.082	0.082	0.000	0.000	0.000	0.000
258	A	258	PRO	0	0.019	0.013	42.577	0.072	0.072	0.000	0.000	0.000	0.000
259	A	259	LYS	1	0.902	0.955	44.894	6.252	6.252	0.000	0.000	0.000	0.000
260	A	260	ALA	0	-0.006	0.005	45.624	0.137	0.137	0.000	0.000	0.000	0.000
261	A	261	LEU	0	-0.044	0.008	43.114	0.009	0.009	0.000	0.000	0.000	0.000
262	A	262	ALA	0	0.007	0.025	47.165	0.151	0.151	0.000	0.000	0.000	0.000
263	A	263	LYS	1	0.975	0.958	48.506	5.301	5.301	0.000	0.000	0.000	0.000
264	A	264	GLN	0	-0.081	-0.040	47.590	-0.051	-0.051	0.000	0.000	0.000	0.000
265	A	265	GLY	0	-0.017	0.011	45.298	-0.123	-0.123	0.000	0.000	0.000	0.000
266	A	266	LYS	1	0.880	0.935	39.920	6.752	6.752	0.000	0.000	0.000	0.000
267	A	267	TYR	0	0.014	-0.025	38.243	-0.038	-0.038	0.000	0.000	0.000	0.000
268	A	268	VAL	0	-0.018	-0.014	33.796	-0.100	-0.100	0.000	0.000	0.000	0.000
269	A	269	MET	0	-0.049	-0.020	34.254	0.011	0.011	0.000	0.000	0.000	0.000
270	A	270	VAL	0	-0.016	-0.018	28.524	-0.136	-0.136	0.000	0.000	0.000	0.000
271	A	271	GLY	0	-0.007	0.018	28.708	-0.355	-0.355	0.000	0.000	0.000	0.000
272	A	272	LEU	0	-0.023	-0.027	23.960	0.097	0.097	0.000	0.000	0.000	0.000
273	A	273	PHE	0	-0.080	-0.044	24.247	-0.169	-0.169	0.000	0.000	0.000	0.000
274	A	274	GLY	0	0.035	0.034	29.608	0.063	0.063	0.000	0.000	0.000	0.000
275	A	275	ALA	0	-0.048	-0.029	33.324	-0.055	-0.055	0.000	0.000	0.000	0.000
276	A	276	ASP	-1	-0.888	-0.934	36.605	-7.592	-7.592	0.000	0.000	0.000	0.000
277	A	277	LEU	0	-0.057	-0.033	39.042	0.082	0.082	0.000	0.000	0.000	0.000
278	A	278	HIS	0	0.015	0.015	40.943	0.198	0.198	0.000	0.000	0.000	0.000
279	A	279	TYR	0	0.016	-0.020	44.677	0.043	0.043	0.000	0.000	0.000	0.000
280	A	280	HIS	0	0.036	0.025	46.861	-0.068	-0.068	0.000	0.000	0.000	0.000
281	A	281	ALA	0	0.091	0.036	48.562	0.023	0.023	0.000	0.000	0.000	0.000
282	A	282	PRO	0	0.016	0.006	49.743	0.009	0.009	0.000	0.000	0.000	0.000
283	A	283	LEU	0	0.016	0.020	51.049	0.057	0.057	0.000	0.000	0.000	0.000
284	A	284	ILE	0	-0.009	0.014	45.415	0.001	0.001	0.000	0.000	0.000	0.000
285	A	285	THR	0	-0.036	-0.026	49.303	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	286	LEU	0	-0.029	-0.013	51.744	0.045	0.045	0.000	0.000	0.000	0.000
287	A	287	SER	0	-0.072	-0.050	50.436	0.018	0.018	0.000	0.000	0.000	0.000
288	A	288	GLU	-1	-0.848	-0.918	49.061	-5.794	-5.794	0.000	0.000	0.000	0.000
289	A	289	ILE	0	-0.044	0.000	45.628	-0.113	-0.113	0.000	0.000	0.000	0.000
290	A	290	GLN	0	-0.016	-0.019	41.775	-0.155	-0.155	0.000	0.000	0.000	0.000
291	A	291	PHE	0	0.021	0.013	39.515	-0.095	-0.095	0.000	0.000	0.000	0.000
292	A	292	VAL	0	-0.018	-0.012	36.369	-0.050	-0.050	0.000	0.000	0.000	0.000
293	A	293	GLY	0	0.052	0.038	32.919	-0.117	-0.117	0.000	0.000	0.000	0.000
294	A	294	SER	0	-0.045	-0.038	29.705	0.088	0.088	0.000	0.000	0.000	0.000
295	A	295	LEU	0	0.039	0.023	24.481	-0.127	-0.127	0.000	0.000	0.000	0.000
296	A	296	VAL	0	-0.007	-0.008	21.427	0.048	0.048	0.000	0.000	0.000	0.000
297	A	297	GLY	0	0.007	-0.016	23.395	0.398	0.398	0.000	0.000	0.000	0.000
298	A	298	ASN	0	0.036	0.024	23.226	-0.501	-0.501	0.000	0.000	0.000	0.000
299	A	299	GLN	0	0.065	0.007	21.140	-0.352	-0.352	0.000	0.000	0.000	0.000
300	A	300	SER	0	-0.007	0.003	24.259	-0.016	-0.016	0.000	0.000	0.000	0.000
301	A	301	ASP	-1	-0.732	-0.846	25.827	-9.280	-9.280	0.000	0.000	0.000	0.000
302	A	302	PHE	0	-0.016	-0.008	18.589	0.018	0.018	0.000	0.000	0.000	0.000
303	A	303	LEU	0	0.017	0.008	23.656	-0.082	-0.082	0.000	0.000	0.000	0.000
304	A	304	GLY	0	0.021	0.017	25.688	0.107	0.107	0.000	0.000	0.000	0.000
305	A	305	ILE	0	-0.021	-0.011	23.903	0.093	0.093	0.000	0.000	0.000	0.000
306	A	306	MET	0	-0.007	0.008	21.245	-0.080	-0.080	0.000	0.000	0.000	0.000
307	A	307	ARG	1	0.897	0.948	24.782	9.799	9.799	0.000	0.000	0.000	0.000
308	A	308	LEU	0	-0.006	-0.007	28.154	0.230	0.230	0.000	0.000	0.000	0.000
309	A	309	ALA	0	0.021	0.019	25.717	0.168	0.168	0.000	0.000	0.000	0.000
310	A	310	GLU	-1	-0.754	-0.885	24.465	-11.040	-11.040	0.000	0.000	0.000	0.000
311	A	311	ALA	0	-0.085	-0.041	27.575	0.183	0.183	0.000	0.000	0.000	0.000
312	A	312	GLY	0	-0.055	-0.028	30.214	0.260	0.260	0.000	0.000	0.000	0.000
313	A	313	LYS	1	0.908	0.957	31.746	8.170	8.170	0.000	0.000	0.000	0.000
314	A	314	VAL	0	0.016	0.018	28.686	0.156	0.156	0.000	0.000	0.000	0.000
315	A	315	LYS	1	0.945	0.968	29.891	8.434	8.434	0.000	0.000	0.000	0.000
316	A	316	PRO	0	0.042	0.017	24.722	0.010	0.010	0.000	0.000	0.000	0.000
317	A	317	MET	0	-0.038	-0.006	24.051	0.167	0.167	0.000	0.000	0.000	0.000
318	A	318	ILE	0	0.026	0.014	25.439	-0.227	-0.227	0.000	0.000	0.000	0.000
319	A	319	THR	0	-0.030	-0.010	21.533	-0.171	-0.171	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.923	0.967	20.901	14.149	14.149	0.000	0.000	0.000	0.000
321	A	321	THR	0	0.009	0.010	17.740	-0.319	-0.319	0.000	0.000	0.000	0.000
322	A	322	MET	0	-0.023	-0.005	16.673	0.896	0.896	0.000	0.000	0.000	0.000
323	A	323	LYS	1	1.006	0.997	12.580	18.635	18.635	0.000	0.000	0.000	0.000
324	A	324	LEU	0	-0.013	0.007	6.298	0.797	0.797	0.000	0.000	0.000	0.000
325	A	325	GLU	-1	-0.794	-0.897	9.059	-30.714	-30.714	0.000	0.000	0.000	0.000
326	A	326	GLU	-1	-0.882	-0.929	12.321	-16.683	-16.683	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.016	0.008	12.244	1.300	1.300	0.000	0.000	0.000	0.000
328	A	328	ASN	0	-0.018	-0.017	14.389	1.672	1.672	0.000	0.000	0.000	0.000
329	A	329	GLU	-1	-0.847	-0.907	16.916	-13.838	-13.838	0.000	0.000	0.000	0.000
330	A	330	ALA	0	-0.008	-0.006	17.042	0.875	0.875	0.000	0.000	0.000	0.000
331	A	331	ILE	0	0.009	0.002	15.297	0.803	0.803	0.000	0.000	0.000	0.000
332	A	332	ASP	-1	-0.786	-0.878	19.504	-13.776	-13.776	0.000	0.000	0.000	0.000
333	A	333	ASN	0	-0.032	-0.030	22.289	1.146	1.146	0.000	0.000	0.000	0.000
334	A	334	LEU	0	-0.070	-0.031	19.999	0.585	0.585	0.000	0.000	0.000	0.000
335	A	335	GLU	-1	-0.891	-0.935	22.503	-12.236	-12.236	0.000	0.000	0.000	0.000
336	A	336	ASN	0	-0.088	-0.051	25.419	0.360	0.360	0.000	0.000	0.000	0.000
337	A	337	PHE	0	-0.027	-0.013	27.290	0.316	0.316	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.947	0.982	26.735	11.684	11.684	0.000	0.000	0.000	0.000
339	A	339	ALA	0	-0.031	-0.002	24.021	-0.067	-0.067	0.000	0.000	0.000	0.000
340	A	340	ILE	0	-0.002	0.007	25.691	0.380	0.380	0.000	0.000	0.000	0.000
341	A	341	GLY	0	-0.007	-0.001	25.636	-0.249	-0.249	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.775	0.858	19.413	12.725	12.725	0.000	0.000	0.000	0.000
343	A	343	GLN	0	0.028	0.008	19.145	-0.081	-0.081	0.000	0.000	0.000	0.000
344	A	344	VAL	0	-0.016	-0.021	15.766	-0.137	-0.137	0.000	0.000	0.000	0.000
345	A	345	LEU	0	-0.016	0.000	11.609	0.244	0.244	0.000	0.000	0.000	0.000
346	A	346	ILE	0	-0.021	-0.020	11.768	0.245	0.245	0.000	0.000	0.000	0.000
347	A	347	PRO	-1	-0.837	-0.889	6.333	-30.364	-30.364	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

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