FMO DATABASE

FMODB ID: 65Y1Z

Calculation Name: 3J7R-A-Other547

Preferred Name:

Target Type:

Ligand Name: magnesium ion | zinc ion

Ligand 3-letter code: MG | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3J7R

Chain ID: A

ChEMBL ID:

UniProt ID: P63246

Base Structure: ElectronMicroscopy

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	313
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4797901.037748
FMO2-HF: Nuclear repulsion	4675631.373049
FMO2-HF: Total energy	-122269.6647
FMO2-MP2: Total energy	-122624.684214

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

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

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

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-44.975	-42.684	-0.014	-0.966	-1.311	-0.002

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.819 / q_NPA : 0.896

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	4	GLN	0	-0.030	-0.005	3.843	-2.248	-0.472	-0.019	-0.864	-0.893	-0.002
246	A	247	TRP	0	0.009	-0.008	4.158	3.166	3.276	-0.001	-0.008	-0.101	0.000
313	A	314	ILE	-1	-0.869	-0.931	3.561	-46.983	-46.578	0.006	-0.094	-0.317	0.000
4	A	5	MET	0	-0.006	0.020	6.679	3.269	3.269	0.000	0.000	0.000	0.000
5	A	6	THR	0	0.011	0.013	10.073	2.450	2.450	0.000	0.000	0.000	0.000
6	A	7	LEU	0	-0.001	-0.009	13.320	0.508	0.508	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.879	0.943	15.243	20.410	20.410	0.000	0.000	0.000	0.000
8	A	9	GLY	0	0.055	0.023	18.361	0.766	0.766	0.000	0.000	0.000	0.000
9	A	10	THR	0	-0.036	-0.018	21.673	-0.451	-0.451	0.000	0.000	0.000	0.000
10	A	11	LEU	0	-0.019	0.008	24.267	0.481	0.481	0.000	0.000	0.000	0.000
11	A	12	LYS	1	1.016	0.991	26.856	9.828	9.828	0.000	0.000	0.000	0.000
12	A	13	GLY	0	-0.033	-0.014	30.570	-0.136	-0.136	0.000	0.000	0.000	0.000
13	A	14	HIS	0	-0.019	-0.004	29.315	0.670	0.670	0.000	0.000	0.000	0.000
14	A	15	ASN	0	-0.054	-0.031	33.439	0.016	0.016	0.000	0.000	0.000	0.000
15	A	16	GLY	0	-0.023	-0.028	33.828	0.318	0.318	0.000	0.000	0.000	0.000
16	A	17	TRP	0	0.035	0.014	30.148	-0.227	-0.227	0.000	0.000	0.000	0.000
17	A	18	VAL	0	0.007	0.030	26.906	0.222	0.222	0.000	0.000	0.000	0.000
18	A	19	THR	0	-0.060	-0.050	27.432	-0.496	-0.496	0.000	0.000	0.000	0.000
19	A	20	GLN	0	0.035	0.003	25.448	-0.618	-0.618	0.000	0.000	0.000	0.000
20	A	21	ILE	0	-0.033	-0.014	23.068	0.412	0.412	0.000	0.000	0.000	0.000
21	A	22	ALA	0	-0.041	-0.006	24.595	-0.244	-0.244	0.000	0.000	0.000	0.000
22	A	23	THR	0	0.027	0.009	20.418	0.440	0.440	0.000	0.000	0.000	0.000
23	A	24	THR	0	-0.056	-0.035	23.744	0.459	0.459	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.001	-0.024	22.044	-0.287	-0.287	0.000	0.000	0.000	0.000
25	A	26	GLN	0	-0.043	0.010	23.076	-0.511	-0.511	0.000	0.000	0.000	0.000
26	A	27	PHE	0	-0.055	-0.032	25.047	0.340	0.340	0.000	0.000	0.000	0.000
27	A	28	PRO	0	0.084	0.053	19.895	0.007	0.007	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.883	-0.942	21.555	-13.833	-13.833	0.000	0.000	0.000	0.000
29	A	30	MET	0	-0.101	-0.063	23.573	0.838	0.838	0.000	0.000	0.000	0.000
30	A	31	ILE	0	-0.011	0.012	22.365	-0.466	-0.466	0.000	0.000	0.000	0.000
31	A	32	LEU	0	-0.033	-0.008	25.462	0.636	0.636	0.000	0.000	0.000	0.000
32	A	33	SER	0	0.010	0.007	27.040	-0.397	-0.397	0.000	0.000	0.000	0.000
33	A	34	ALA	0	0.000	-0.007	28.811	0.474	0.474	0.000	0.000	0.000	0.000
34	A	35	SER	0	0.110	0.046	30.756	-0.218	-0.218	0.000	0.000	0.000	0.000
35	A	36	ARG	1	0.898	0.960	33.336	9.468	9.468	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.763	-0.863	36.153	-8.739	-8.739	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.855	0.940	37.912	7.970	7.970	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.071	-0.052	36.159	0.159	0.159	0.000	0.000	0.000	0.000
39	A	40	ILE	0	0.009	0.011	32.350	-0.212	-0.212	0.000	0.000	0.000	0.000
40	A	41	ILE	0	-0.006	0.011	31.475	0.272	0.272	0.000	0.000	0.000	0.000
41	A	42	MET	0	0.026	0.020	30.642	-0.273	-0.273	0.000	0.000	0.000	0.000
42	A	43	TRP	0	-0.021	-0.017	27.120	0.274	0.274	0.000	0.000	0.000	0.000
43	A	44	LYS	1	0.941	0.980	27.633	9.867	9.867	0.000	0.000	0.000	0.000
44	A	45	LEU	0	-0.021	-0.008	21.341	0.103	0.103	0.000	0.000	0.000	0.000
45	A	46	THR	0	0.007	-0.012	24.207	-0.183	-0.183	0.000	0.000	0.000	0.000
46	A	47	ARG	1	0.942	0.969	18.421	15.115	15.115	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.879	-0.937	22.326	-11.830	-11.830	0.000	0.000	0.000	0.000
48	A	49	GLU	-1	-0.891	-0.943	23.674	-13.472	-13.472	0.000	0.000	0.000	0.000
49	A	50	THR	0	-0.105	-0.042	24.830	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	51	ASN	0	-0.094	-0.066	25.892	0.072	0.072	0.000	0.000	0.000	0.000
51	A	52	TYR	0	0.072	0.043	18.604	-0.082	-0.082	0.000	0.000	0.000	0.000
52	A	53	GLY	0	0.058	0.019	23.450	-0.204	-0.204	0.000	0.000	0.000	0.000
53	A	54	ILE	0	-0.033	0.004	26.227	0.279	0.279	0.000	0.000	0.000	0.000
54	A	55	PRO	0	-0.034	-0.003	30.059	-0.063	-0.063	0.000	0.000	0.000	0.000
55	A	56	GLN	0	-0.008	-0.007	32.227	0.183	0.183	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.917	0.935	33.933	8.734	8.734	0.000	0.000	0.000	0.000
57	A	58	ALA	0	0.033	0.035	34.921	-0.259	-0.259	0.000	0.000	0.000	0.000
58	A	59	LEU	0	-0.033	-0.001	34.654	0.343	0.343	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.919	0.950	38.217	7.912	7.912	0.000	0.000	0.000	0.000
60	A	61	GLY	0	0.013	0.016	40.833	-0.093	-0.093	0.000	0.000	0.000	0.000
61	A	62	HIS	1	0.735	0.834	37.945	8.488	8.488	0.000	0.000	0.000	0.000
62	A	63	SER	0	0.008	-0.010	41.917	0.040	0.040	0.000	0.000	0.000	0.000
63	A	64	HIS	0	-0.033	-0.025	40.789	-0.016	-0.016	0.000	0.000	0.000	0.000
64	A	65	PHE	0	0.020	0.009	36.299	-0.131	-0.131	0.000	0.000	0.000	0.000
65	A	66	VAL	0	0.016	0.019	34.023	0.074	0.074	0.000	0.000	0.000	0.000
66	A	67	SER	0	-0.050	-0.038	33.213	-0.274	-0.274	0.000	0.000	0.000	0.000
67	A	68	ASP	-1	-0.715	-0.833	29.367	-11.358	-11.358	0.000	0.000	0.000	0.000
68	A	69	VAL	0	-0.020	-0.024	28.867	0.503	0.503	0.000	0.000	0.000	0.000
69	A	70	VAL	0	0.015	0.017	27.722	-0.412	-0.412	0.000	0.000	0.000	0.000
70	A	71	ILE	0	-0.012	-0.004	27.144	0.549	0.549	0.000	0.000	0.000	0.000
71	A	72	SER	0	-0.038	-0.036	29.288	-0.065	-0.065	0.000	0.000	0.000	0.000
72	A	73	SER	0	0.023	0.009	26.878	-0.324	-0.324	0.000	0.000	0.000	0.000
73	A	74	ASP	-1	-0.843	-0.933	27.444	-10.316	-10.316	0.000	0.000	0.000	0.000
74	A	75	GLY	0	0.037	0.018	29.151	0.121	0.121	0.000	0.000	0.000	0.000
75	A	76	GLN	0	-0.009	0.000	29.732	0.333	0.333	0.000	0.000	0.000	0.000
76	A	77	PHE	0	0.020	-0.004	33.547	0.147	0.147	0.000	0.000	0.000	0.000
77	A	78	ALA	0	0.045	0.032	32.604	-0.220	-0.220	0.000	0.000	0.000	0.000
78	A	79	LEU	0	-0.026	-0.003	33.321	0.411	0.411	0.000	0.000	0.000	0.000
79	A	80	SER	0	0.034	0.013	33.250	-0.195	-0.195	0.000	0.000	0.000	0.000
80	A	81	GLY	0	0.013	0.008	34.522	0.370	0.370	0.000	0.000	0.000	0.000
81	A	82	SER	0	-0.041	-0.034	35.496	-0.237	-0.237	0.000	0.000	0.000	0.000
82	A	83	TRP	0	0.105	0.044	35.374	0.205	0.205	0.000	0.000	0.000	0.000
83	A	84	ASP	-1	-0.758	-0.839	39.792	-7.727	-7.727	0.000	0.000	0.000	0.000
84	A	85	GLY	0	0.046	0.040	41.474	0.176	0.176	0.000	0.000	0.000	0.000
85	A	86	THR	0	-0.124	-0.074	42.258	0.078	0.078	0.000	0.000	0.000	0.000
86	A	87	LEU	0	0.013	0.009	37.078	-0.224	-0.224	0.000	0.000	0.000	0.000
87	A	88	ARG	1	0.820	0.901	38.585	7.785	7.785	0.000	0.000	0.000	0.000
88	A	89	LEU	0	0.042	0.034	36.654	-0.244	-0.244	0.000	0.000	0.000	0.000
89	A	90	TRP	0	-0.029	-0.016	36.627	0.403	0.403	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.751	-0.838	36.759	-8.588	-8.588	0.000	0.000	0.000	0.000
91	A	92	LEU	0	-0.013	-0.007	30.396	0.109	0.109	0.000	0.000	0.000	0.000
92	A	93	THR	0	-0.018	-0.012	34.918	0.001	0.001	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.071	-0.066	36.623	0.143	0.143	0.000	0.000	0.000	0.000
94	A	95	GLY	0	0.022	-0.006	39.084	0.101	0.101	0.000	0.000	0.000	0.000
95	A	96	THR	0	0.000	-0.008	40.007	-0.043	-0.043	0.000	0.000	0.000	0.000
96	A	97	THR	0	0.004	0.002	41.724	-0.116	-0.116	0.000	0.000	0.000	0.000
97	A	98	THR	0	0.018	0.020	40.975	0.198	0.198	0.000	0.000	0.000	0.000
98	A	99	ARG	1	0.867	0.919	42.214	7.293	7.293	0.000	0.000	0.000	0.000
99	A	100	ARG	1	0.946	0.969	42.365	6.638	6.638	0.000	0.000	0.000	0.000
100	A	101	PHE	0	-0.015	0.017	39.993	0.126	0.126	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.005	-0.012	43.927	-0.057	-0.057	0.000	0.000	0.000	0.000
102	A	103	GLY	0	0.068	0.023	46.187	0.062	0.062	0.000	0.000	0.000	0.000
103	A	104	HIS	1	0.729	0.864	39.049	8.055	8.055	0.000	0.000	0.000	0.000
104	A	105	THR	0	-0.002	0.003	44.087	0.004	0.004	0.000	0.000	0.000	0.000
105	A	106	LYS	1	0.960	0.982	43.185	7.063	7.063	0.000	0.000	0.000	0.000
106	A	107	ASP	-1	-0.824	-0.918	39.727	-7.845	-7.845	0.000	0.000	0.000	0.000
107	A	108	VAL	0	-0.062	-0.020	36.327	-0.040	-0.040	0.000	0.000	0.000	0.000
108	A	109	LEU	0	-0.101	-0.012	34.067	-0.061	-0.061	0.000	0.000	0.000	0.000
109	A	110	SER	0	0.029	-0.001	30.485	-0.328	-0.328	0.000	0.000	0.000	0.000
110	A	111	VAL	0	-0.064	-0.054	31.835	0.451	0.451	0.000	0.000	0.000	0.000
111	A	112	ALA	0	0.004	0.024	29.937	-0.331	-0.331	0.000	0.000	0.000	0.000
112	A	113	PHE	0	-0.012	-0.009	30.308	0.513	0.513	0.000	0.000	0.000	0.000
113	A	114	SER	0	-0.030	-0.017	29.746	-0.269	-0.269	0.000	0.000	0.000	0.000
114	A	115	SER	0	0.039	-0.003	26.945	-0.090	-0.090	0.000	0.000	0.000	0.000
115	A	116	ASP	-1	-0.842	-0.909	28.656	-10.203	-10.203	0.000	0.000	0.000	0.000
116	A	117	ASN	0	-0.021	-0.012	30.466	0.188	0.188	0.000	0.000	0.000	0.000
117	A	118	ARG	1	0.910	0.947	33.534	8.448	8.448	0.000	0.000	0.000	0.000
118	A	119	GLN	0	0.019	0.011	34.837	0.451	0.451	0.000	0.000	0.000	0.000
119	A	120	ILE	0	-0.003	0.024	34.678	-0.281	-0.281	0.000	0.000	0.000	0.000
120	A	121	VAL	0	0.026	0.014	33.478	0.274	0.274	0.000	0.000	0.000	0.000
121	A	122	SER	0	0.027	0.014	34.672	-0.079	-0.079	0.000	0.000	0.000	0.000
122	A	123	GLY	0	0.065	0.046	35.062	0.251	0.251	0.000	0.000	0.000	0.000
123	A	124	SER	0	0.008	-0.021	36.263	0.030	0.030	0.000	0.000	0.000	0.000
124	A	125	ARG	1	0.888	0.949	36.870	8.417	8.417	0.000	0.000	0.000	0.000
125	A	126	ASP	-1	-0.818	-0.884	40.984	-7.520	-7.520	0.000	0.000	0.000	0.000
126	A	127	LYS	1	0.914	0.973	40.271	7.501	7.501	0.000	0.000	0.000	0.000
127	A	128	THR	0	-0.022	-0.011	40.779	0.004	0.004	0.000	0.000	0.000	0.000
128	A	129	ILE	0	0.034	0.003	35.152	-0.158	-0.158	0.000	0.000	0.000	0.000
129	A	130	LYS	1	0.812	0.923	38.575	7.386	7.386	0.000	0.000	0.000	0.000
130	A	131	LEU	0	0.050	0.044	38.133	-0.248	-0.248	0.000	0.000	0.000	0.000
131	A	132	TRP	0	-0.050	-0.038	38.942	0.394	0.394	0.000	0.000	0.000	0.000
132	A	133	ASN	0	0.084	0.036	39.773	-0.243	-0.243	0.000	0.000	0.000	0.000
133	A	134	THR	0	0.040	0.008	38.246	0.062	0.062	0.000	0.000	0.000	0.000
134	A	135	LEU	0	-0.002	0.005	40.834	0.014	0.014	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.039	0.019	43.320	0.115	0.115	0.000	0.000	0.000	0.000
136	A	137	VAL	0	-0.018	-0.004	44.399	0.041	0.041	0.000	0.000	0.000	0.000
137	A	138	CYS	0	-0.026	-0.007	43.799	-0.209	-0.209	0.000	0.000	0.000	0.000
138	A	139	LYS	1	0.941	0.975	42.548	7.498	7.498	0.000	0.000	0.000	0.000
139	A	140	TYR	0	0.052	0.005	42.895	0.142	0.142	0.000	0.000	0.000	0.000
140	A	141	THR	0	-0.011	-0.008	42.199	-0.203	-0.203	0.000	0.000	0.000	0.000
141	A	142	VAL	0	-0.014	0.010	38.712	0.165	0.165	0.000	0.000	0.000	0.000
142	A	143	GLN	0	0.035	0.004	41.862	-0.082	-0.082	0.000	0.000	0.000	0.000
143	A	144	ASP	-1	-0.905	-0.963	42.690	-7.529	-7.529	0.000	0.000	0.000	0.000
144	A	145	GLU	-1	-0.874	-0.941	42.754	-7.144	-7.144	0.000	0.000	0.000	0.000
145	A	146	SER	0	-0.099	-0.043	39.498	-0.255	-0.255	0.000	0.000	0.000	0.000
146	A	147	HIS	0	0.000	0.000	34.376	-0.125	-0.125	0.000	0.000	0.000	0.000
147	A	148	SER	0	0.009	0.004	39.500	0.237	0.237	0.000	0.000	0.000	0.000
148	A	149	GLU	-1	-0.914	-0.961	38.631	-7.559	-7.559	0.000	0.000	0.000	0.000
149	A	150	TRP	0	-0.017	-0.025	36.537	-0.097	-0.097	0.000	0.000	0.000	0.000
150	A	151	VAL	0	0.010	0.021	34.182	-0.154	-0.154	0.000	0.000	0.000	0.000
151	A	152	SER	0	-0.070	-0.065	31.349	0.024	0.024	0.000	0.000	0.000	0.000
152	A	153	CYS	0	-0.004	-0.003	28.029	-0.183	-0.183	0.000	0.000	0.000	0.000
153	A	154	VAL	0	-0.007	-0.004	30.484	0.149	0.149	0.000	0.000	0.000	0.000
154	A	155	ARG	1	0.922	0.961	23.124	12.935	12.935	0.000	0.000	0.000	0.000
155	A	156	PHE	0	0.040	0.007	28.447	0.350	0.350	0.000	0.000	0.000	0.000
156	A	157	SER	0	-0.009	-0.003	26.189	-0.412	-0.412	0.000	0.000	0.000	0.000
157	A	158	PRO	0	0.037	0.008	23.042	0.473	0.473	0.000	0.000	0.000	0.000
158	A	159	ASN	0	-0.042	-0.027	26.131	0.275	0.275	0.000	0.000	0.000	0.000
159	A	160	SER	0	-0.014	0.011	26.335	0.403	0.403	0.000	0.000	0.000	0.000
160	A	161	SER	0	0.017	0.008	28.147	-0.053	-0.053	0.000	0.000	0.000	0.000
161	A	162	ASN	0	0.010	-0.010	30.370	0.511	0.511	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.028	0.015	32.176	-0.248	-0.248	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.031	0.031	30.305	0.369	0.369	0.000	0.000	0.000	0.000
164	A	165	ILE	0	-0.027	-0.003	30.541	-0.250	-0.250	0.000	0.000	0.000	0.000
165	A	166	VAL	0	0.041	0.017	27.246	0.191	0.191	0.000	0.000	0.000	0.000
166	A	167	SER	0	-0.006	-0.010	29.773	-0.136	-0.136	0.000	0.000	0.000	0.000
167	A	168	CYS	0	-0.024	0.005	29.461	-0.031	-0.031	0.000	0.000	0.000	0.000
168	A	169	GLY	0	0.048	0.027	31.552	0.115	0.115	0.000	0.000	0.000	0.000
169	A	170	TRP	0	-0.053	-0.062	32.517	-0.092	-0.092	0.000	0.000	0.000	0.000
170	A	171	ASP	-1	-0.775	-0.879	35.642	-8.637	-8.637	0.000	0.000	0.000	0.000
171	A	172	LYS	1	0.858	0.932	33.289	9.541	9.541	0.000	0.000	0.000	0.000
172	A	173	LEU	0	-0.037	-0.009	32.989	-0.252	-0.252	0.000	0.000	0.000	0.000
173	A	174	VAL	0	0.025	0.011	28.203	-0.055	-0.055	0.000	0.000	0.000	0.000
174	A	175	LYS	1	0.822	0.910	31.397	8.814	8.814	0.000	0.000	0.000	0.000
175	A	176	VAL	0	0.024	0.026	29.927	-0.313	-0.313	0.000	0.000	0.000	0.000
176	A	177	TRP	0	-0.014	0.004	32.592	0.383	0.383	0.000	0.000	0.000	0.000
177	A	178	ASN	0	-0.006	-0.007	34.290	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	179	LEU	0	0.003	-0.016	34.196	0.259	0.259	0.000	0.000	0.000	0.000
179	A	180	ALA	0	-0.027	-0.006	37.809	0.204	0.204	0.000	0.000	0.000	0.000
180	A	181	ASN	0	-0.026	-0.022	39.880	0.154	0.154	0.000	0.000	0.000	0.000
181	A	182	CYS	0	-0.072	-0.030	40.509	0.159	0.159	0.000	0.000	0.000	0.000
182	A	183	LYS	1	0.991	1.011	40.206	7.877	7.877	0.000	0.000	0.000	0.000
183	A	184	LEU	0	0.014	0.022	37.775	-0.291	-0.291	0.000	0.000	0.000	0.000
184	A	185	LYS	1	0.905	0.932	32.027	9.936	9.936	0.000	0.000	0.000	0.000
185	A	186	THR	0	0.019	0.001	31.810	0.084	0.084	0.000	0.000	0.000	0.000
186	A	187	ASN	0	0.040	0.020	34.305	-0.122	-0.122	0.000	0.000	0.000	0.000
187	A	188	HIS	0	0.036	0.025	28.296	0.164	0.164	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.007	-0.018	31.349	-0.102	-0.102	0.000	0.000	0.000	0.000
189	A	190	GLY	0	0.023	-0.010	29.768	-0.135	-0.135	0.000	0.000	0.000	0.000
190	A	191	HIS	0	-0.021	-0.002	24.924	0.444	0.444	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.022	0.010	29.900	0.393	0.393	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.010	0.014	31.180	-0.235	-0.235	0.000	0.000	0.000	0.000
193	A	194	TYR	0	-0.007	-0.003	30.744	0.354	0.354	0.000	0.000	0.000	0.000
194	A	195	LEU	0	0.014	0.006	28.446	-0.407	-0.407	0.000	0.000	0.000	0.000
195	A	196	ASN	0	-0.047	-0.011	27.236	0.420	0.420	0.000	0.000	0.000	0.000
196	A	197	THR	0	0.061	0.028	23.581	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	198	VAL	0	-0.005	-0.011	24.976	-0.020	-0.020	0.000	0.000	0.000	0.000
198	A	199	THR	0	-0.026	-0.006	19.296	-0.028	-0.028	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.006	-0.012	22.228	0.094	0.094	0.000	0.000	0.000	0.000
200	A	201	SER	0	0.011	0.001	18.304	-0.377	-0.377	0.000	0.000	0.000	0.000
201	A	202	PRO	0	0.037	0.003	16.181	1.022	1.022	0.000	0.000	0.000	0.000
202	A	203	ASP	-1	-0.882	-0.937	18.241	-16.328	-16.328	0.000	0.000	0.000	0.000
203	A	204	GLY	0	-0.067	-0.034	20.936	0.750	0.750	0.000	0.000	0.000	0.000
204	A	205	SER	0	0.006	0.025	20.076	0.447	0.447	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.041	0.025	17.120	0.505	0.505	0.000	0.000	0.000	0.000
206	A	207	CYS	0	-0.031	-0.002	21.160	0.222	0.222	0.000	0.000	0.000	0.000
207	A	208	ALA	0	0.037	0.031	19.454	-0.117	-0.117	0.000	0.000	0.000	0.000
208	A	209	SER	0	-0.015	-0.017	21.599	0.328	0.328	0.000	0.000	0.000	0.000
209	A	210	GLY	0	0.093	0.041	23.744	-0.346	-0.346	0.000	0.000	0.000	0.000
210	A	211	GLY	0	0.048	0.016	24.677	0.467	0.467	0.000	0.000	0.000	0.000
211	A	212	LYS	1	0.927	0.972	26.648	9.910	9.910	0.000	0.000	0.000	0.000
212	A	213	ASP	-1	-0.855	-0.918	27.888	-11.025	-11.025	0.000	0.000	0.000	0.000
213	A	214	GLY	0	0.053	0.053	23.965	-0.122	-0.122	0.000	0.000	0.000	0.000
214	A	215	GLN	0	-0.063	-0.040	22.444	-1.174	-1.174	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.007	-0.006	19.528	0.282	0.282	0.000	0.000	0.000	0.000
216	A	217	MET	0	-0.092	-0.024	20.730	-0.259	-0.259	0.000	0.000	0.000	0.000
217	A	218	LEU	0	0.029	0.010	17.958	-0.100	-0.100	0.000	0.000	0.000	0.000
218	A	219	TRP	0	-0.021	-0.032	21.598	0.734	0.734	0.000	0.000	0.000	0.000
219	A	220	ASP	-1	-0.787	-0.896	23.327	-13.546	-13.546	0.000	0.000	0.000	0.000
220	A	221	LEU	0	-0.093	-0.063	24.552	0.696	0.696	0.000	0.000	0.000	0.000
221	A	222	ASN	0	-0.055	-0.025	25.900	0.793	0.793	0.000	0.000	0.000	0.000
222	A	223	GLU	-1	-0.913	-0.958	26.961	-10.594	-10.594	0.000	0.000	0.000	0.000
223	A	224	GLY	0	-0.070	-0.013	28.617	0.389	0.389	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.917	0.947	27.823	10.867	10.867	0.000	0.000	0.000	0.000
225	A	226	HIS	0	-0.024	-0.009	25.791	-0.682	-0.682	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.028	-0.013	20.901	0.234	0.234	0.000	0.000	0.000	0.000
227	A	228	TYR	0	0.025	0.001	15.289	0.215	0.215	0.000	0.000	0.000	0.000
228	A	229	THR	0	-0.004	-0.007	21.747	0.210	0.210	0.000	0.000	0.000	0.000
229	A	230	LEU	0	-0.001	0.013	15.171	-0.433	-0.433	0.000	0.000	0.000	0.000
230	A	231	ASP	-1	-0.863	-0.930	19.255	-15.069	-15.069	0.000	0.000	0.000	0.000
231	A	232	GLY	0	-0.011	-0.002	19.000	-0.612	-0.612	0.000	0.000	0.000	0.000
232	A	233	GLY	0	-0.005	0.001	20.062	-0.285	-0.285	0.000	0.000	0.000	0.000
233	A	234	ASP	-1	-0.872	-0.927	22.922	-10.971	-10.971	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.083	-0.051	24.163	-0.270	-0.270	0.000	0.000	0.000	0.000
235	A	236	ILE	0	-0.002	0.003	21.267	-0.432	-0.432	0.000	0.000	0.000	0.000
236	A	237	ASN	0	-0.113	-0.058	23.861	0.363	0.363	0.000	0.000	0.000	0.000
237	A	238	ALA	0	0.020	-0.011	22.619	0.400	0.400	0.000	0.000	0.000	0.000
238	A	239	LEU	0	-0.012	0.005	18.788	-0.565	-0.565	0.000	0.000	0.000	0.000
239	A	240	CYS	0	-0.047	-0.014	17.406	0.712	0.712	0.000	0.000	0.000	0.000
240	A	241	PHE	0	0.024	0.013	15.177	-0.993	-0.993	0.000	0.000	0.000	0.000
241	A	242	SER	0	-0.026	0.000	11.694	0.532	0.532	0.000	0.000	0.000	0.000
242	A	243	PRO	0	-0.032	-0.021	13.660	0.398	0.398	0.000	0.000	0.000	0.000
243	A	244	ASN	0	-0.005	-0.006	10.782	-0.535	-0.535	0.000	0.000	0.000	0.000
244	A	245	ARG	1	0.803	0.885	5.538	40.517	40.517	0.000	0.000	0.000	0.000
245	A	246	TYR	0	0.049	0.021	9.371	2.122	2.122	0.000	0.000	0.000	0.000
247	A	248	LEU	0	-0.040	-0.015	10.717	2.194	2.194	0.000	0.000	0.000	0.000
248	A	249	CYS	0	-0.032	-0.005	13.477	-0.958	-0.958	0.000	0.000	0.000	0.000
249	A	250	ALA	0	0.021	-0.002	14.567	1.530	1.530	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.032	0.010	17.234	-0.585	-0.585	0.000	0.000	0.000	0.000
251	A	252	THR	0	-0.036	-0.036	19.491	0.788	0.788	0.000	0.000	0.000	0.000
252	A	253	GLY	0	0.015	-0.005	21.827	0.048	0.048	0.000	0.000	0.000	0.000
253	A	254	PRO	0	0.002	-0.011	21.580	0.255	0.255	0.000	0.000	0.000	0.000
254	A	255	SER	0	0.019	0.018	18.379	0.165	0.165	0.000	0.000	0.000	0.000
255	A	256	ILE	0	0.013	0.021	14.689	0.259	0.259	0.000	0.000	0.000	0.000
256	A	257	LYS	1	0.817	0.917	14.191	17.297	17.297	0.000	0.000	0.000	0.000
257	A	258	ILE	0	0.021	0.014	8.278	0.612	0.612	0.000	0.000	0.000	0.000
258	A	259	TRP	0	0.057	0.017	10.445	-0.713	-0.713	0.000	0.000	0.000	0.000
259	A	260	ASP	-1	-0.884	-0.944	6.708	-40.297	-40.297	0.000	0.000	0.000	0.000
260	A	261	LEU	0	-0.040	-0.009	9.874	2.478	2.478	0.000	0.000	0.000	0.000
261	A	262	GLU	-1	-0.931	-0.940	10.767	-22.723	-22.723	0.000	0.000	0.000	0.000
262	A	263	GLY	0	0.027	0.000	9.555	1.862	1.862	0.000	0.000	0.000	0.000
263	A	264	LYS	1	0.815	0.896	10.413	19.356	19.356	0.000	0.000	0.000	0.000
264	A	265	ILE	0	0.004	0.007	7.574	1.089	1.089	0.000	0.000	0.000	0.000
265	A	266	ILE	0	-0.014	-0.012	9.958	-0.786	-0.786	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.024	-0.013	5.010	-1.002	-1.002	0.000	0.000	0.000	0.000
267	A	268	ASP	-1	-0.765	-0.899	7.544	-30.776	-30.776	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.907	-0.941	10.248	-15.730	-15.730	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.001	0.011	10.900	0.751	0.751	0.000	0.000	0.000	0.000
270	A	271	LYS	1	0.889	0.918	14.752	17.831	17.831	0.000	0.000	0.000	0.000
271	A	272	GLN	0	-0.009	0.005	17.442	-1.220	-1.220	0.000	0.000	0.000	0.000
272	A	273	GLU	-1	-0.944	-0.971	19.911	-14.247	-14.247	0.000	0.000	0.000	0.000
273	A	274	VAL	0	-0.077	-0.030	21.873	0.092	0.092	0.000	0.000	0.000	0.000
274	A	275	ILE	0	0.071	0.035	25.378	0.136	0.136	0.000	0.000	0.000	0.000
275	A	276	SER	0	-0.066	-0.032	27.150	0.497	0.497	0.000	0.000	0.000	0.000
276	A	277	THR	0	0.003	-0.007	29.895	0.381	0.381	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.004	-0.001	29.827	-0.192	-0.192	0.000	0.000	0.000	0.000
278	A	279	SER	0	0.072	0.029	27.462	0.133	0.133	0.000	0.000	0.000	0.000
279	A	280	LYS	1	0.919	0.965	29.471	8.908	8.908	0.000	0.000	0.000	0.000
280	A	281	ALA	0	-0.037	-0.028	32.135	0.215	0.215	0.000	0.000	0.000	0.000
281	A	282	GLU	-1	-0.869	-0.943	27.543	-11.091	-11.091	0.000	0.000	0.000	0.000
282	A	283	PRO	0	-0.024	0.007	25.099	-0.058	-0.058	0.000	0.000	0.000	0.000
283	A	284	PRO	0	-0.032	-0.009	24.984	0.194	0.194	0.000	0.000	0.000	0.000
284	A	285	GLN	0	0.035	0.038	24.872	-0.503	-0.503	0.000	0.000	0.000	0.000
285	A	286	CYS	0	-0.034	0.001	21.094	0.014	0.014	0.000	0.000	0.000	0.000
286	A	287	THR	0	-0.008	-0.027	23.233	0.153	0.153	0.000	0.000	0.000	0.000
287	A	288	SER	0	-0.048	-0.033	23.998	0.127	0.127	0.000	0.000	0.000	0.000
288	A	289	LEU	0	-0.003	-0.007	17.075	-0.269	-0.269	0.000	0.000	0.000	0.000
289	A	290	ALA	0	0.006	0.002	19.814	0.222	0.222	0.000	0.000	0.000	0.000
290	A	291	TRP	0	0.063	0.022	10.108	-0.619	-0.619	0.000	0.000	0.000	0.000
291	A	292	SER	0	-0.057	-0.047	16.467	1.548	1.548	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.003	0.003	16.619	-0.929	-0.929	0.000	0.000	0.000	0.000
293	A	294	ASP	-1	-0.853	-0.908	14.434	-18.074	-18.074	0.000	0.000	0.000	0.000
294	A	295	GLY	0	-0.006	-0.001	12.629	-1.247	-1.247	0.000	0.000	0.000	0.000
295	A	296	GLN	0	0.017	0.008	9.714	-3.886	-3.886	0.000	0.000	0.000	0.000
296	A	297	THR	0	0.020	0.009	12.023	-1.168	-1.168	0.000	0.000	0.000	0.000
297	A	298	LEU	0	-0.010	0.004	12.445	0.508	0.508	0.000	0.000	0.000	0.000
298	A	299	PHE	0	0.017	-0.012	16.192	0.112	0.112	0.000	0.000	0.000	0.000
299	A	300	ALA	0	0.041	0.009	18.930	0.203	0.203	0.000	0.000	0.000	0.000
300	A	301	GLY	0	0.002	0.006	20.969	0.280	0.280	0.000	0.000	0.000	0.000
301	A	302	TYR	0	0.044	0.013	19.746	-0.361	-0.361	0.000	0.000	0.000	0.000
302	A	303	THR	0	-0.047	-0.044	25.683	0.399	0.399	0.000	0.000	0.000	0.000
303	A	304	ASP	-1	-0.770	-0.866	26.998	-11.801	-11.801	0.000	0.000	0.000	0.000
304	A	305	ASN	0	-0.082	-0.049	29.786	0.079	0.079	0.000	0.000	0.000	0.000
305	A	306	LEU	0	0.025	0.035	25.075	0.004	0.004	0.000	0.000	0.000	0.000
306	A	307	VAL	0	0.006	0.007	23.204	-0.264	-0.264	0.000	0.000	0.000	0.000
307	A	308	ARG	1	0.832	0.893	20.392	13.598	13.598	0.000	0.000	0.000	0.000
308	A	309	VAL	0	-0.016	-0.010	18.856	-0.136	-0.136	0.000	0.000	0.000	0.000
309	A	310	TRP	0	0.053	0.018	13.531	0.592	0.592	0.000	0.000	0.000	0.000
310	A	311	GLN	0	-0.050	-0.033	12.282	0.469	0.469	0.000	0.000	0.000	0.000
311	A	312	VAL	0	0.020	0.005	6.357	-0.586	-0.586	0.000	0.000	0.000	0.000
312	A	313	THR	0	-0.092	-0.043	8.075	4.179	4.179	0.000	0.000	0.000	0.000

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