FMO DATABASE

FMODB ID: GRQ31

Calculation Name: 2VQA-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion | manganese (ii) ion

Ligand 3-letter code: ACT | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2VQA

Chain ID: A

ChEMBL ID:

UniProt ID: P73510

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	356
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5311616.785613
FMO2-HF: Nuclear repulsion	5176761.009761
FMO2-HF: Total energy	-134855.775853
FMO2-MP2: Total energy	-135255.235569

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:39:TRP)

Summations of interaction energy for fragment #1(A:39:TRP)

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.
-26.458	-13.399	7.34	-6.061	-14.337	-0.032

Interaction energy analysis for fragmet #1(A:39:TRP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.894 / q_NPA : 0.939

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	41	SER	0	0.050	0.025	3.866	-0.625	0.964	-0.011	-0.693	-0.886	0.002
9	A	47	TRP	0	-0.020	-0.025	3.162	2.135	4.386	0.189	-0.732	-1.708	-0.006
262	A	300	ASP	-1	-0.784	-0.851	2.463	-65.604	-61.178	0.789	-2.452	-2.763	-0.032
263	A	301	LEU	0	-0.001	0.003	5.132	2.598	2.648	-0.001	-0.004	-0.046	0.000
274	A	312	VAL	0	-0.027	-0.008	2.380	-3.303	-1.427	4.861	-1.332	-5.404	0.004
275	A	313	SER	0	-0.038	-0.005	3.535	-0.332	0.498	0.034	-0.202	-0.661	0.001
276	A	314	ARG	1	0.837	0.887	2.406	34.227	35.812	1.479	-0.554	-2.509	-0.001
277	A	315	LEU	0	-0.035	0.001	5.089	1.830	1.867	-0.001	-0.009	-0.027	0.000
294	A	332	ARG	1	0.878	0.931	4.794	35.526	35.649	-0.001	-0.004	-0.118	0.000
296	A	334	SER	0	-0.086	-0.073	3.193	1.853	2.145	0.002	-0.079	-0.215	0.000
4	A	42	LEU	0	0.025	0.005	6.410	1.195	1.195	0.000	0.000	0.000	0.000
5	A	43	SER	0	0.033	0.019	9.871	0.717	0.717	0.000	0.000	0.000	0.000
6	A	44	ASN	0	-0.027	-0.009	8.432	-0.895	-0.895	0.000	0.000	0.000	0.000
7	A	45	VAL	0	0.006	0.020	7.127	0.666	0.666	0.000	0.000	0.000	0.000
8	A	46	VAL	0	0.005	0.000	7.282	-4.313	-4.313	0.000	0.000	0.000	0.000
10	A	48	GLY	0	0.022	0.010	7.067	0.314	0.314	0.000	0.000	0.000	0.000
11	A	49	LYS	1	0.838	0.906	9.747	20.361	20.361	0.000	0.000	0.000	0.000
12	A	50	ASP	-1	-0.871	-0.925	12.479	-17.242	-17.242	0.000	0.000	0.000	0.000
13	A	51	LEU	0	-0.034	-0.009	11.785	0.685	0.685	0.000	0.000	0.000	0.000
14	A	52	PRO	0	-0.019	0.004	14.294	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	53	ALA	0	0.022	0.007	11.903	-1.018	-1.018	0.000	0.000	0.000	0.000
16	A	54	PHE	0	0.045	0.005	11.190	1.092	1.092	0.000	0.000	0.000	0.000
17	A	55	THR	0	-0.025	-0.016	8.496	0.486	0.486	0.000	0.000	0.000	0.000
18	A	56	TYR	0	0.026	0.012	11.644	0.390	0.390	0.000	0.000	0.000	0.000
19	A	57	ALA	0	0.022	0.026	12.795	-0.085	-0.085	0.000	0.000	0.000	0.000
20	A	58	PHE	0	-0.014	-0.015	13.898	0.848	0.848	0.000	0.000	0.000	0.000
21	A	59	SER	0	-0.023	-0.026	13.980	0.956	0.956	0.000	0.000	0.000	0.000
22	A	60	LYS	1	0.942	0.954	13.068	17.681	17.681	0.000	0.000	0.000	0.000
23	A	61	THR	0	-0.017	0.010	17.585	0.458	0.458	0.000	0.000	0.000	0.000
24	A	62	PRO	0	0.002	-0.004	20.134	0.067	0.067	0.000	0.000	0.000	0.000
25	A	63	LEU	0	-0.019	-0.015	23.589	-0.051	-0.051	0.000	0.000	0.000	0.000
26	A	64	VAL	0	-0.006	0.002	26.322	0.181	0.181	0.000	0.000	0.000	0.000
27	A	65	LEU	0	-0.008	-0.015	29.501	-0.065	-0.065	0.000	0.000	0.000	0.000
28	A	66	TYR	0	0.011	-0.008	32.303	0.227	0.227	0.000	0.000	0.000	0.000
29	A	67	ASP	-1	-0.847	-0.931	35.542	-7.157	-7.157	0.000	0.000	0.000	0.000
30	A	68	GLY	0	0.092	0.081	36.966	0.090	0.090	0.000	0.000	0.000	0.000
31	A	69	GLY	0	0.019	-0.010	33.414	-0.057	-0.057	0.000	0.000	0.000	0.000
32	A	70	THR	0	-0.076	-0.024	28.748	-0.136	-0.136	0.000	0.000	0.000	0.000
33	A	71	THR	0	-0.011	-0.013	27.761	-0.092	-0.092	0.000	0.000	0.000	0.000
34	A	72	LYS	1	0.873	0.942	19.903	12.687	12.687	0.000	0.000	0.000	0.000
35	A	73	GLN	0	0.026	0.013	24.140	0.059	0.059	0.000	0.000	0.000	0.000
36	A	74	VAL	0	-0.026	-0.015	18.342	-0.283	-0.283	0.000	0.000	0.000	0.000
37	A	75	GLY	0	0.094	0.047	21.804	0.115	0.115	0.000	0.000	0.000	0.000
38	A	76	THR	0	-0.050	-0.045	22.098	-0.172	-0.172	0.000	0.000	0.000	0.000
39	A	77	TYR	0	-0.044	-0.028	23.343	-0.280	-0.280	0.000	0.000	0.000	0.000
40	A	78	ASN	0	-0.011	-0.013	20.711	0.098	0.098	0.000	0.000	0.000	0.000
41	A	79	PHE	0	-0.029	-0.004	14.469	-0.648	-0.648	0.000	0.000	0.000	0.000
42	A	80	PRO	0	0.028	0.005	18.380	0.051	0.051	0.000	0.000	0.000	0.000
43	A	81	VAL	0	-0.037	-0.011	16.180	0.486	0.486	0.000	0.000	0.000	0.000
44	A	82	SER	0	-0.053	-0.019	19.332	0.063	0.063	0.000	0.000	0.000	0.000
45	A	83	LYS	1	0.931	0.949	20.825	13.030	13.030	0.000	0.000	0.000	0.000
46	A	84	GLY	0	0.011	0.012	23.821	0.504	0.504	0.000	0.000	0.000	0.000
47	A	85	MET	0	-0.066	-0.032	22.289	0.373	0.373	0.000	0.000	0.000	0.000
48	A	86	ALA	0	0.015	0.037	23.139	-0.461	-0.461	0.000	0.000	0.000	0.000
49	A	87	GLY	0	-0.007	0.003	22.627	0.181	0.181	0.000	0.000	0.000	0.000
50	A	88	VAL	0	-0.011	-0.016	23.607	-0.058	-0.058	0.000	0.000	0.000	0.000
51	A	89	TYR	0	-0.020	0.001	22.937	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	90	MET	0	-0.008	-0.006	24.979	0.323	0.323	0.000	0.000	0.000	0.000
53	A	91	SER	0	-0.038	-0.005	28.207	-0.118	-0.118	0.000	0.000	0.000	0.000
54	A	92	LEU	0	-0.017	-0.007	30.304	0.110	0.110	0.000	0.000	0.000	0.000
55	A	93	GLU	-1	-0.869	-0.936	34.053	-8.289	-8.289	0.000	0.000	0.000	0.000
56	A	94	PRO	0	-0.044	-0.029	36.131	0.101	0.101	0.000	0.000	0.000	0.000
57	A	95	GLY	0	0.002	0.002	39.142	0.139	0.139	0.000	0.000	0.000	0.000
58	A	96	ALA	0	-0.027	0.017	37.636	0.125	0.125	0.000	0.000	0.000	0.000
59	A	97	ILE	0	-0.026	-0.030	38.495	-0.138	-0.138	0.000	0.000	0.000	0.000
60	A	98	ARG	1	0.842	0.909	34.553	8.120	8.120	0.000	0.000	0.000	0.000
61	A	99	GLU	-1	-0.733	-0.830	37.583	-6.935	-6.935	0.000	0.000	0.000	0.000
62	A	100	LEU	0	0.021	0.005	39.935	-0.136	-0.136	0.000	0.000	0.000	0.000
63	A	101	HIS	0	-0.026	-0.016	36.095	-0.068	-0.068	0.000	0.000	0.000	0.000
64	A	102	TRP	0	0.014	0.010	39.537	-0.060	-0.060	0.000	0.000	0.000	0.000
65	A	103	HIS	1	0.897	0.926	34.361	8.423	8.423	0.000	0.000	0.000	0.000
66	A	104	ALA	0	0.026	0.015	37.598	-0.071	-0.071	0.000	0.000	0.000	0.000
67	A	105	ASN	0	-0.039	-0.026	33.033	0.178	0.178	0.000	0.000	0.000	0.000
68	A	106	ALA	0	0.037	0.012	31.539	-0.233	-0.233	0.000	0.000	0.000	0.000
69	A	107	ALA	0	-0.018	0.002	32.677	0.263	0.263	0.000	0.000	0.000	0.000
70	A	108	GLU	-1	-0.778	-0.893	30.849	-8.931	-8.931	0.000	0.000	0.000	0.000
71	A	109	TRP	0	0.052	0.032	24.496	0.085	0.085	0.000	0.000	0.000	0.000
72	A	110	ALA	0	0.009	0.007	27.770	-0.207	-0.207	0.000	0.000	0.000	0.000
73	A	111	TYR	0	0.014	0.002	23.457	-0.079	-0.079	0.000	0.000	0.000	0.000
74	A	112	VAL	0	0.015	0.017	26.516	-0.192	-0.192	0.000	0.000	0.000	0.000
75	A	113	MET	0	-0.049	-0.019	20.563	-0.238	-0.238	0.000	0.000	0.000	0.000
76	A	114	GLU	-1	-0.869	-0.934	25.035	-10.816	-10.816	0.000	0.000	0.000	0.000
77	A	115	GLY	0	0.086	0.058	28.127	0.119	0.119	0.000	0.000	0.000	0.000
78	A	116	ARG	1	0.830	0.909	31.944	7.598	7.598	0.000	0.000	0.000	0.000
79	A	117	THR	0	-0.011	-0.012	33.009	0.032	0.032	0.000	0.000	0.000	0.000
80	A	118	ARG	1	0.829	0.891	35.816	7.034	7.034	0.000	0.000	0.000	0.000
81	A	119	ILE	0	-0.024	0.004	35.705	-0.048	-0.048	0.000	0.000	0.000	0.000
82	A	120	THR	0	-0.022	-0.029	38.837	0.222	0.222	0.000	0.000	0.000	0.000
83	A	121	LEU	0	-0.009	-0.002	38.870	-0.178	-0.178	0.000	0.000	0.000	0.000
84	A	122	THR	0	0.001	-0.006	41.699	0.176	0.176	0.000	0.000	0.000	0.000
85	A	123	SER	0	0.003	0.004	44.022	-0.065	-0.065	0.000	0.000	0.000	0.000
86	A	124	PRO	0	0.010	-0.018	44.412	0.122	0.122	0.000	0.000	0.000	0.000
87	A	125	GLU	-1	-0.897	-0.928	47.625	-6.153	-6.153	0.000	0.000	0.000	0.000
88	A	126	GLY	0	0.000	0.008	49.388	0.116	0.116	0.000	0.000	0.000	0.000
89	A	127	LYS	1	0.820	0.916	47.850	6.175	6.175	0.000	0.000	0.000	0.000
90	A	128	VAL	0	0.014	-0.010	45.584	-0.125	-0.125	0.000	0.000	0.000	0.000
91	A	129	GLU	-1	-0.808	-0.898	39.929	-7.447	-7.447	0.000	0.000	0.000	0.000
92	A	130	ILE	0	-0.001	-0.017	42.757	-0.058	-0.058	0.000	0.000	0.000	0.000
93	A	131	ALA	0	0.006	0.012	39.651	0.096	0.096	0.000	0.000	0.000	0.000
94	A	132	ASP	-1	-0.759	-0.871	38.544	-7.287	-7.287	0.000	0.000	0.000	0.000
95	A	133	VAL	0	-0.042	-0.019	32.500	-0.065	-0.065	0.000	0.000	0.000	0.000
96	A	134	ASP	-1	-0.789	-0.879	33.344	-8.145	-8.145	0.000	0.000	0.000	0.000
97	A	135	LYS	1	0.859	0.911	25.055	10.562	10.562	0.000	0.000	0.000	0.000
98	A	136	GLY	0	-0.022	-0.022	27.103	0.073	0.073	0.000	0.000	0.000	0.000
99	A	137	GLY	0	-0.023	-0.007	28.160	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	138	LEU	0	-0.052	-0.036	27.382	-0.314	-0.314	0.000	0.000	0.000	0.000
101	A	139	TRP	0	0.010	-0.002	30.749	0.319	0.319	0.000	0.000	0.000	0.000
102	A	140	TYR	0	-0.024	-0.024	31.458	-0.208	-0.208	0.000	0.000	0.000	0.000
103	A	141	PHE	0	0.014	-0.005	33.579	0.316	0.316	0.000	0.000	0.000	0.000
104	A	142	PRO	0	0.025	0.007	35.270	-0.208	-0.208	0.000	0.000	0.000	0.000
105	A	143	ARG	1	0.834	0.932	32.695	8.864	8.864	0.000	0.000	0.000	0.000
106	A	144	GLY	0	-0.006	-0.014	37.935	0.179	0.179	0.000	0.000	0.000	0.000
107	A	145	TRP	0	0.005	0.011	39.908	0.183	0.183	0.000	0.000	0.000	0.000
108	A	146	GLY	0	0.033	0.034	40.166	-0.161	-0.161	0.000	0.000	0.000	0.000
109	A	147	HIS	1	0.802	0.878	35.472	8.043	8.043	0.000	0.000	0.000	0.000
110	A	148	SER	0	-0.005	0.021	39.286	0.017	0.017	0.000	0.000	0.000	0.000
111	A	149	ILE	0	0.020	0.009	33.432	-0.051	-0.051	0.000	0.000	0.000	0.000
112	A	150	GLU	-1	-0.767	-0.841	37.419	-6.905	-6.905	0.000	0.000	0.000	0.000
113	A	151	GLY	0	0.043	0.023	36.012	-0.160	-0.160	0.000	0.000	0.000	0.000
114	A	152	ILE	0	-0.052	-0.025	36.776	0.238	0.238	0.000	0.000	0.000	0.000
115	A	153	GLY	0	0.033	0.032	37.375	-0.137	-0.137	0.000	0.000	0.000	0.000
116	A	154	PRO	0	-0.063	-0.041	37.187	0.027	0.027	0.000	0.000	0.000	0.000
117	A	155	ASP	-1	-0.907	-0.970	33.484	-8.432	-8.432	0.000	0.000	0.000	0.000
118	A	156	THR	0	-0.044	-0.030	31.151	0.071	0.071	0.000	0.000	0.000	0.000
119	A	157	ALA	0	0.004	0.024	31.086	-0.311	-0.311	0.000	0.000	0.000	0.000
120	A	158	LYS	1	0.912	0.940	26.239	10.158	10.158	0.000	0.000	0.000	0.000
121	A	159	PHE	0	0.028	0.002	26.787	-0.113	-0.113	0.000	0.000	0.000	0.000
122	A	160	LEU	0	-0.008	0.000	20.793	-0.153	-0.153	0.000	0.000	0.000	0.000
123	A	161	LEU	0	-0.005	0.011	25.411	0.262	0.262	0.000	0.000	0.000	0.000
124	A	162	VAL	0	-0.001	-0.013	23.112	-0.384	-0.384	0.000	0.000	0.000	0.000
125	A	163	PHE	0	0.041	0.022	26.063	0.349	0.349	0.000	0.000	0.000	0.000
126	A	164	ASN	0	0.037	0.011	27.141	-0.179	-0.179	0.000	0.000	0.000	0.000
127	A	165	ASP	-1	-0.779	-0.882	28.234	-9.318	-9.318	0.000	0.000	0.000	0.000
128	A	166	GLY	0	0.036	0.033	25.374	-0.109	-0.109	0.000	0.000	0.000	0.000
129	A	167	THR	0	-0.104	-0.064	25.735	-0.184	-0.184	0.000	0.000	0.000	0.000
130	A	168	PHE	0	0.007	0.012	28.434	0.249	0.249	0.000	0.000	0.000	0.000
131	A	169	SER	0	0.013	0.017	27.962	-0.382	-0.382	0.000	0.000	0.000	0.000
132	A	170	GLU	-1	-0.751	-0.885	29.748	-8.670	-8.670	0.000	0.000	0.000	0.000
133	A	171	GLY	0	-0.027	-0.013	31.582	0.244	0.244	0.000	0.000	0.000	0.000
134	A	172	ALA	0	-0.053	-0.025	33.697	0.221	0.221	0.000	0.000	0.000	0.000
135	A	173	THR	0	-0.067	-0.008	34.568	0.067	0.067	0.000	0.000	0.000	0.000
136	A	174	PHE	0	-0.002	-0.004	37.038	0.109	0.109	0.000	0.000	0.000	0.000
137	A	175	SER	0	-0.015	-0.023	40.804	0.083	0.083	0.000	0.000	0.000	0.000
138	A	176	VAL	0	0.055	0.018	42.064	0.124	0.124	0.000	0.000	0.000	0.000
139	A	177	THR	0	-0.013	-0.034	44.015	0.135	0.135	0.000	0.000	0.000	0.000
140	A	178	ASP	-1	-0.854	-0.916	43.367	-6.648	-6.648	0.000	0.000	0.000	0.000
141	A	179	TRP	0	0.010	0.010	45.496	0.080	0.080	0.000	0.000	0.000	0.000
142	A	180	LEU	0	0.016	0.014	47.518	0.120	0.120	0.000	0.000	0.000	0.000
143	A	181	SER	0	-0.035	-0.031	47.790	0.092	0.092	0.000	0.000	0.000	0.000
144	A	182	HIS	1	0.785	0.887	46.235	6.406	6.406	0.000	0.000	0.000	0.000
145	A	183	THR	0	-0.007	0.002	50.327	0.002	0.002	0.000	0.000	0.000	0.000
146	A	184	PRO	0	-0.017	-0.008	53.245	0.031	0.031	0.000	0.000	0.000	0.000
147	A	185	ILE	0	0.036	0.014	56.886	0.020	0.020	0.000	0.000	0.000	0.000
148	A	186	ALA	0	0.060	0.029	58.349	-0.005	-0.005	0.000	0.000	0.000	0.000
149	A	187	TRP	0	0.022	0.004	56.601	-0.007	-0.007	0.000	0.000	0.000	0.000
150	A	188	VAL	0	-0.023	-0.008	54.737	-0.031	-0.031	0.000	0.000	0.000	0.000
151	A	189	GLU	-1	-0.899	-0.967	57.443	-4.874	-4.874	0.000	0.000	0.000	0.000
152	A	190	GLU	-1	-0.962	-0.976	60.909	-4.851	-4.851	0.000	0.000	0.000	0.000
153	A	191	ASN	0	-0.057	-0.035	55.356	0.048	0.048	0.000	0.000	0.000	0.000
154	A	192	LEU	0	-0.036	-0.010	54.869	-0.052	-0.052	0.000	0.000	0.000	0.000
155	A	193	GLY	0	0.002	0.018	58.994	0.032	0.032	0.000	0.000	0.000	0.000
156	A	194	TRP	0	-0.099	-0.052	55.578	0.011	0.011	0.000	0.000	0.000	0.000
157	A	195	THR	0	0.031	-0.004	62.120	0.030	0.030	0.000	0.000	0.000	0.000
158	A	196	ALA	0	0.071	0.030	61.615	-0.080	-0.080	0.000	0.000	0.000	0.000
159	A	197	ALA	0	-0.031	-0.019	60.944	-0.073	-0.073	0.000	0.000	0.000	0.000
160	A	198	GLN	0	0.030	0.039	59.723	0.009	0.009	0.000	0.000	0.000	0.000
161	A	199	VAL	0	0.049	0.020	56.341	-0.099	-0.099	0.000	0.000	0.000	0.000
162	A	200	ALA	0	-0.033	-0.015	56.046	-0.106	-0.106	0.000	0.000	0.000	0.000
163	A	201	GLN	0	-0.090	-0.056	55.902	-0.094	-0.094	0.000	0.000	0.000	0.000
164	A	202	LEU	0	-0.003	0.022	51.939	-0.105	-0.105	0.000	0.000	0.000	0.000
165	A	203	PRO	0	-0.019	-0.020	47.428	0.018	0.018	0.000	0.000	0.000	0.000
166	A	204	LYS	1	0.935	0.962	49.094	5.662	5.662	0.000	0.000	0.000	0.000
167	A	205	LYS	1	0.927	0.967	41.670	6.916	6.916	0.000	0.000	0.000	0.000
168	A	206	GLN	0	0.000	0.003	38.832	-0.056	-0.056	0.000	0.000	0.000	0.000
169	A	207	VAL	0	-0.028	-0.014	42.044	-0.014	-0.014	0.000	0.000	0.000	0.000
170	A	208	TYR	0	-0.023	-0.013	32.577	-0.144	-0.144	0.000	0.000	0.000	0.000
171	A	209	ILE	0	-0.035	-0.023	33.990	-0.115	-0.115	0.000	0.000	0.000	0.000
172	A	210	SER	0	-0.047	-0.012	38.515	0.130	0.130	0.000	0.000	0.000	0.000
173	A	211	SER	0	0.069	0.010	39.883	-0.116	-0.116	0.000	0.000	0.000	0.000
174	A	212	TYR	0	-0.074	-0.027	42.409	0.116	0.116	0.000	0.000	0.000	0.000
175	A	213	GLY	0	0.017	0.040	45.283	0.110	0.110	0.000	0.000	0.000	0.000
176	A	214	PRO	0	-0.044	-0.044	46.708	0.074	0.074	0.000	0.000	0.000	0.000
177	A	215	ALA	0	0.036	0.021	44.063	-0.083	-0.083	0.000	0.000	0.000	0.000
178	A	216	SER	0	-0.092	-0.083	43.967	0.220	0.220	0.000	0.000	0.000	0.000
179	A	217	GLY	0	0.003	0.010	45.312	-0.053	-0.053	0.000	0.000	0.000	0.000
180	A	218	PRO	0	0.012	-0.008	45.976	-0.156	-0.156	0.000	0.000	0.000	0.000
181	A	219	LEU	0	0.040	0.028	42.621	0.084	0.084	0.000	0.000	0.000	0.000
182	A	220	ALA	0	-0.020	-0.014	46.066	0.043	0.043	0.000	0.000	0.000	0.000
183	A	221	SER	0	-0.020	-0.014	49.431	0.112	0.112	0.000	0.000	0.000	0.000
184	A	222	ALA	0	-0.021	0.013	46.604	0.057	0.057	0.000	0.000	0.000	0.000
185	A	223	THR	0	-0.034	-0.022	48.590	-0.041	-0.041	0.000	0.000	0.000	0.000
186	A	224	PRO	0	-0.015	-0.018	49.538	0.021	0.021	0.000	0.000	0.000	0.000
187	A	225	GLN	0	0.003	0.002	51.717	0.081	0.081	0.000	0.000	0.000	0.000
188	A	226	GLY	0	0.048	0.034	54.456	0.119	0.119	0.000	0.000	0.000	0.000
189	A	227	GLN	0	-0.023	-0.014	54.746	-0.172	-0.172	0.000	0.000	0.000	0.000
190	A	228	THR	0	0.019	0.017	50.258	-0.017	-0.017	0.000	0.000	0.000	0.000
191	A	229	ALA	0	0.000	0.002	52.291	-0.034	-0.034	0.000	0.000	0.000	0.000
192	A	230	LYS	1	0.942	0.967	47.877	5.941	5.941	0.000	0.000	0.000	0.000
193	A	231	ILE	0	-0.030	-0.011	42.720	0.046	0.046	0.000	0.000	0.000	0.000
194	A	232	GLU	-1	-0.937	-0.963	45.267	-6.210	-6.210	0.000	0.000	0.000	0.000
195	A	233	VAL	0	-0.026	-0.006	40.446	-0.072	-0.072	0.000	0.000	0.000	0.000
196	A	234	PRO	0	0.012	0.006	38.710	-0.046	-0.046	0.000	0.000	0.000	0.000
197	A	235	HIS	1	0.830	0.900	37.133	7.536	7.536	0.000	0.000	0.000	0.000
198	A	236	THR	0	0.000	0.006	35.159	-0.233	-0.233	0.000	0.000	0.000	0.000
199	A	237	HIS	0	0.003	-0.003	30.837	0.297	0.297	0.000	0.000	0.000	0.000
200	A	238	ASN	0	0.013	0.003	31.186	-0.388	-0.388	0.000	0.000	0.000	0.000
201	A	239	LEU	0	0.023	0.026	24.645	0.005	0.005	0.000	0.000	0.000	0.000
202	A	240	LEU	0	-0.005	-0.010	24.757	-0.245	-0.245	0.000	0.000	0.000	0.000
203	A	241	GLY	0	-0.010	-0.008	27.400	-0.061	-0.061	0.000	0.000	0.000	0.000
204	A	242	GLN	0	-0.032	-0.007	28.311	0.323	0.323	0.000	0.000	0.000	0.000
205	A	243	GLN	0	0.004	0.002	28.409	-0.318	-0.318	0.000	0.000	0.000	0.000
206	A	244	PRO	0	-0.040	-0.020	24.060	-0.063	-0.063	0.000	0.000	0.000	0.000
207	A	245	LEU	0	-0.012	0.007	24.767	0.283	0.283	0.000	0.000	0.000	0.000
208	A	246	VAL	0	-0.011	-0.017	21.107	0.006	0.006	0.000	0.000	0.000	0.000
209	A	247	SER	0	-0.014	-0.020	21.923	-0.351	-0.351	0.000	0.000	0.000	0.000
210	A	248	LEU	0	0.004	0.005	18.307	0.321	0.321	0.000	0.000	0.000	0.000
211	A	249	GLY	0	0.018	0.009	18.955	-0.722	-0.722	0.000	0.000	0.000	0.000
212	A	250	GLY	0	0.035	0.019	18.700	-0.553	-0.553	0.000	0.000	0.000	0.000
213	A	251	ASN	0	-0.031	-0.012	14.868	-0.974	-0.974	0.000	0.000	0.000	0.000
214	A	252	GLU	-1	-0.768	-0.867	17.789	-11.310	-11.310	0.000	0.000	0.000	0.000
215	A	253	LEU	0	-0.016	-0.005	19.067	-0.632	-0.632	0.000	0.000	0.000	0.000
216	A	254	ARG	1	0.814	0.903	21.059	11.935	11.935	0.000	0.000	0.000	0.000
217	A	255	LEU	0	0.007	-0.008	23.275	-0.458	-0.458	0.000	0.000	0.000	0.000
218	A	256	ALA	0	0.038	0.028	25.507	0.389	0.389	0.000	0.000	0.000	0.000
219	A	257	SER	0	-0.037	-0.036	28.066	-0.154	-0.154	0.000	0.000	0.000	0.000
220	A	258	ALA	0	0.013	-0.006	29.470	0.238	0.238	0.000	0.000	0.000	0.000
221	A	259	LYS	1	0.909	0.946	30.624	9.645	9.645	0.000	0.000	0.000	0.000
222	A	260	GLU	-1	-0.832	-0.884	30.297	-9.561	-9.561	0.000	0.000	0.000	0.000
223	A	261	PHE	0	-0.023	-0.006	31.115	0.161	0.161	0.000	0.000	0.000	0.000
224	A	262	PRO	0	0.036	0.016	33.885	-0.083	-0.083	0.000	0.000	0.000	0.000
225	A	263	GLY	0	-0.021	0.000	36.384	0.099	0.099	0.000	0.000	0.000	0.000
226	A	264	SER	0	-0.037	-0.048	30.955	0.063	0.063	0.000	0.000	0.000	0.000
227	A	265	PHE	0	0.001	-0.008	32.721	-0.260	-0.260	0.000	0.000	0.000	0.000
228	A	266	ASN	0	-0.013	0.001	32.598	-0.057	-0.057	0.000	0.000	0.000	0.000
229	A	267	MET	0	-0.047	-0.010	27.100	-0.102	-0.102	0.000	0.000	0.000	0.000
230	A	268	THR	0	-0.002	0.017	25.094	0.303	0.303	0.000	0.000	0.000	0.000
231	A	269	GLY	0	-0.003	0.005	24.048	-0.356	-0.356	0.000	0.000	0.000	0.000
232	A	270	ALA	0	-0.027	-0.023	20.983	0.318	0.318	0.000	0.000	0.000	0.000
233	A	271	LEU	0	0.001	0.008	20.392	-0.328	-0.328	0.000	0.000	0.000	0.000
234	A	272	ILE	0	-0.016	-0.015	15.181	0.075	0.075	0.000	0.000	0.000	0.000
235	A	273	HIS	1	0.809	0.881	16.649	14.265	14.265	0.000	0.000	0.000	0.000
236	A	274	LEU	0	-0.032	-0.026	10.614	-0.083	-0.083	0.000	0.000	0.000	0.000
237	A	275	GLU	-1	-0.770	-0.879	13.898	-15.536	-15.536	0.000	0.000	0.000	0.000
238	A	276	PRO	0	-0.017	-0.010	11.513	-1.573	-1.573	0.000	0.000	0.000	0.000
239	A	277	GLY	0	-0.010	0.003	8.905	0.655	0.655	0.000	0.000	0.000	0.000
240	A	278	ALA	0	-0.003	0.009	9.677	-1.146	-1.146	0.000	0.000	0.000	0.000
241	A	279	MET	0	-0.025	-0.023	8.738	-2.253	-2.253	0.000	0.000	0.000	0.000
242	A	280	ARG	1	0.840	0.924	10.637	18.202	18.202	0.000	0.000	0.000	0.000
243	A	281	GLN	0	-0.014	-0.001	11.491	-1.181	-1.181	0.000	0.000	0.000	0.000
244	A	282	LEU	0	0.003	0.002	9.576	0.092	0.092	0.000	0.000	0.000	0.000
245	A	283	HIS	0	-0.031	-0.012	12.982	1.819	1.819	0.000	0.000	0.000	0.000
246	A	284	TRP	0	0.025	0.016	15.807	-1.049	-1.049	0.000	0.000	0.000	0.000
247	A	285	HIS	1	0.842	0.892	18.472	14.848	14.848	0.000	0.000	0.000	0.000
248	A	286	PRO	0	0.009	-0.001	21.854	-0.156	-0.156	0.000	0.000	0.000	0.000
249	A	287	ASN	0	-0.022	-0.016	25.040	-0.313	-0.313	0.000	0.000	0.000	0.000
250	A	288	ALA	0	0.024	0.016	24.170	0.211	0.211	0.000	0.000	0.000	0.000
251	A	289	ASP	-1	-0.812	-0.901	21.702	-13.303	-13.303	0.000	0.000	0.000	0.000
252	A	290	GLU	-1	-0.789	-0.889	15.891	-16.662	-16.662	0.000	0.000	0.000	0.000
253	A	291	TRP	0	0.032	0.018	17.980	-0.843	-0.843	0.000	0.000	0.000	0.000
254	A	292	GLN	0	-0.036	-0.051	12.783	-0.745	-0.745	0.000	0.000	0.000	0.000
255	A	293	TYR	0	0.055	0.024	15.863	-0.070	-0.070	0.000	0.000	0.000	0.000
256	A	294	VAL	0	-0.016	0.007	11.379	0.248	0.248	0.000	0.000	0.000	0.000
257	A	295	LEU	0	-0.013	-0.012	14.728	0.540	0.540	0.000	0.000	0.000	0.000
258	A	296	ASP	0	-0.053	-0.065	16.146	0.655	0.655	0.000	0.000	0.000	0.000
259	A	297	GLY	0	0.043	0.025	13.211	-0.449	-0.449	0.000	0.000	0.000	0.000
260	A	298	GLU	-1	-0.883	-0.944	7.207	-27.244	-27.244	0.000	0.000	0.000	0.000
261	A	299	MET	0	-0.018	0.008	8.032	-0.085	-0.085	0.000	0.000	0.000	0.000
264	A	302	THR	0	-0.064	-0.050	6.084	-2.358	-2.358	0.000	0.000	0.000	0.000
265	A	303	VAL	0	0.015	-0.001	8.047	2.496	2.496	0.000	0.000	0.000	0.000
266	A	304	PHE	0	-0.049	-0.024	9.976	-1.583	-1.583	0.000	0.000	0.000	0.000
267	A	305	ALA	0	0.041	0.029	12.136	1.233	1.233	0.000	0.000	0.000	0.000
268	A	306	SER	0	0.024	0.005	15.042	-0.444	-0.444	0.000	0.000	0.000	0.000
269	A	307	GLU	-1	-0.864	-0.942	16.099	-15.178	-15.178	0.000	0.000	0.000	0.000
270	A	308	GLY	0	0.005	0.010	13.921	-0.095	-0.095	0.000	0.000	0.000	0.000
271	A	309	LYS	1	0.867	0.945	12.579	14.490	14.490	0.000	0.000	0.000	0.000
272	A	310	ALA	0	0.041	0.014	8.382	0.288	0.288	0.000	0.000	0.000	0.000
273	A	311	SER	0	0.007	-0.003	7.566	-0.272	-0.272	0.000	0.000	0.000	0.000
278	A	316	GLN	0	-0.011	-0.015	7.896	0.567	0.567	0.000	0.000	0.000	0.000
279	A	317	GLN	0	0.040	0.007	11.211	0.491	0.491	0.000	0.000	0.000	0.000
280	A	318	GLY	0	0.011	0.007	14.641	0.422	0.422	0.000	0.000	0.000	0.000
281	A	319	ASP	-1	-0.839	-0.886	11.505	-18.322	-18.322	0.000	0.000	0.000	0.000
282	A	320	VAL	0	0.001	-0.007	14.152	0.206	0.206	0.000	0.000	0.000	0.000
283	A	321	GLY	0	-0.007	-0.005	13.255	-1.113	-1.113	0.000	0.000	0.000	0.000
284	A	322	TYR	0	-0.037	-0.027	13.915	1.313	1.313	0.000	0.000	0.000	0.000
285	A	323	VAL	0	-0.025	-0.015	14.077	-1.064	-1.064	0.000	0.000	0.000	0.000
286	A	324	PRO	0	-0.007	0.000	16.700	0.753	0.753	0.000	0.000	0.000	0.000
287	A	325	LYS	1	0.956	0.988	19.437	10.811	10.811	0.000	0.000	0.000	0.000
288	A	326	GLY	0	-0.056	-0.021	21.142	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	327	TYR	0	-0.026	-0.011	15.174	-0.102	-0.102	0.000	0.000	0.000	0.000
290	A	328	GLY	0	0.017	0.019	14.636	0.220	0.220	0.000	0.000	0.000	0.000
291	A	329	HIS	1	0.836	0.919	11.814	17.529	17.529	0.000	0.000	0.000	0.000
292	A	330	ALA	0	0.015	0.006	8.860	1.074	1.074	0.000	0.000	0.000	0.000
293	A	331	ILE	0	0.026	0.014	8.207	-1.449	-1.449	0.000	0.000	0.000	0.000
295	A	333	ASN	0	0.039	0.032	6.751	-3.322	-3.322	0.000	0.000	0.000	0.000
297	A	335	SER	0	-0.034	-0.013	6.260	0.469	0.469	0.000	0.000	0.000	0.000
298	A	336	GLN	0	0.017	-0.008	9.498	1.438	1.438	0.000	0.000	0.000	0.000
299	A	337	LYS	1	0.950	0.983	12.741	16.832	16.832	0.000	0.000	0.000	0.000
300	A	338	PRO	0	0.042	0.024	13.176	-1.149	-1.149	0.000	0.000	0.000	0.000
301	A	339	LEU	0	-0.060	-0.005	10.148	-0.423	-0.423	0.000	0.000	0.000	0.000
302	A	340	ASP	-1	-0.785	-0.833	13.933	-14.063	-14.063	0.000	0.000	0.000	0.000
303	A	341	ILE	0	-0.003	-0.015	13.026	-0.437	-0.437	0.000	0.000	0.000	0.000
304	A	342	VAL	0	0.022	0.018	16.369	0.590	0.590	0.000	0.000	0.000	0.000
305	A	343	VAL	0	-0.045	-0.023	16.395	-0.660	-0.660	0.000	0.000	0.000	0.000
306	A	344	VAL	0	0.010	0.003	19.312	0.626	0.626	0.000	0.000	0.000	0.000
307	A	345	PHE	0	0.005	-0.006	19.866	-0.548	-0.548	0.000	0.000	0.000	0.000
308	A	346	ASN	0	-0.037	-0.037	24.178	0.256	0.256	0.000	0.000	0.000	0.000
309	A	347	ASP	-1	-0.775	-0.884	27.107	-9.754	-9.754	0.000	0.000	0.000	0.000
310	A	348	GLY	0	0.016	0.035	28.279	-0.209	-0.209	0.000	0.000	0.000	0.000
311	A	349	ASP	-1	-0.865	-0.924	30.020	-9.787	-9.787	0.000	0.000	0.000	0.000
312	A	350	TYR	0	-0.006	0.002	20.769	-0.596	-0.596	0.000	0.000	0.000	0.000
313	A	351	GLN	0	-0.011	-0.009	25.488	-0.161	-0.161	0.000	0.000	0.000	0.000
314	A	352	SER	0	-0.039	-0.025	19.840	-0.698	-0.698	0.000	0.000	0.000	0.000
315	A	353	ILE	0	-0.006	0.016	21.140	0.470	0.470	0.000	0.000	0.000	0.000
316	A	354	ASP	-1	-0.745	-0.836	17.893	-15.638	-15.638	0.000	0.000	0.000	0.000
317	A	355	LEU	0	0.008	-0.009	14.177	0.608	0.608	0.000	0.000	0.000	0.000
318	A	356	SER	0	-0.030	-0.024	17.672	0.665	0.665	0.000	0.000	0.000	0.000
319	A	357	THR	0	0.048	0.010	19.097	0.687	0.687	0.000	0.000	0.000	0.000
320	A	358	TRP	0	0.001	0.005	18.829	0.210	0.210	0.000	0.000	0.000	0.000
321	A	359	LEU	0	-0.021	-0.011	17.766	0.454	0.454	0.000	0.000	0.000	0.000
322	A	360	ALA	0	0.040	0.026	22.049	0.434	0.434	0.000	0.000	0.000	0.000
323	A	361	SER	0	-0.090	-0.045	24.578	0.522	0.522	0.000	0.000	0.000	0.000
324	A	362	ASN	0	-0.028	-0.017	24.699	0.616	0.616	0.000	0.000	0.000	0.000
325	A	363	PRO	0	0.041	0.028	27.106	-0.056	-0.056	0.000	0.000	0.000	0.000
326	A	364	SER	0	0.023	-0.023	26.961	-0.139	-0.139	0.000	0.000	0.000	0.000
327	A	365	SER	0	0.007	0.010	27.308	-0.321	-0.321	0.000	0.000	0.000	0.000
328	A	366	VAL	0	0.053	0.030	25.678	-0.082	-0.082	0.000	0.000	0.000	0.000
329	A	367	LEU	0	-0.002	0.021	22.126	-0.377	-0.377	0.000	0.000	0.000	0.000
330	A	368	GLY	0	0.035	0.009	22.914	-0.497	-0.497	0.000	0.000	0.000	0.000
331	A	369	ASN	0	-0.035	-0.019	24.302	-0.330	-0.330	0.000	0.000	0.000	0.000
332	A	370	THR	0	-0.042	-0.032	20.724	-0.109	-0.109	0.000	0.000	0.000	0.000
333	A	371	PHE	0	-0.045	-0.036	16.520	-0.539	-0.539	0.000	0.000	0.000	0.000
334	A	372	GLN	0	-0.031	0.007	19.946	-0.660	-0.660	0.000	0.000	0.000	0.000
335	A	373	ILE	0	-0.018	0.011	19.441	-0.222	-0.222	0.000	0.000	0.000	0.000
336	A	374	SER	0	0.036	0.013	22.667	0.471	0.471	0.000	0.000	0.000	0.000
337	A	375	PRO	0	0.038	0.008	24.849	-0.276	-0.276	0.000	0.000	0.000	0.000
338	A	376	GLU	-1	-0.819	-0.908	24.944	-11.679	-11.679	0.000	0.000	0.000	0.000
339	A	377	LEU	0	0.014	0.007	18.598	-0.126	-0.126	0.000	0.000	0.000	0.000
340	A	378	THR	0	-0.014	-0.027	21.870	-0.362	-0.362	0.000	0.000	0.000	0.000
341	A	379	LYS	1	0.867	0.934	23.731	10.343	10.343	0.000	0.000	0.000	0.000
342	A	380	LYS	1	0.832	0.923	21.235	12.438	12.438	0.000	0.000	0.000	0.000
343	A	381	LEU	0	-0.013	0.017	18.567	-0.727	-0.727	0.000	0.000	0.000	0.000
344	A	382	PRO	0	-0.026	-0.020	17.927	0.404	0.404	0.000	0.000	0.000	0.000
345	A	383	VAL	0	0.051	0.026	20.736	0.286	0.286	0.000	0.000	0.000	0.000
346	A	384	GLN	0	-0.018	-0.011	22.276	0.187	0.187	0.000	0.000	0.000	0.000
347	A	385	ASP	0	-0.032	-0.051	19.655	-0.846	-0.846	0.000	0.000	0.000	0.000
348	A	386	THR	0	0.035	0.018	17.917	0.475	0.475	0.000	0.000	0.000	0.000
349	A	387	ILE	0	0.012	0.029	18.269	-0.099	-0.099	0.000	0.000	0.000	0.000
350	A	388	PHE	0	0.022	-0.016	14.660	-1.106	-1.106	0.000	0.000	0.000	0.000
351	A	389	SER	0	-0.015	-0.011	12.292	1.074	1.074	0.000	0.000	0.000	0.000
352	A	390	LEU	0	0.008	0.016	13.075	-0.986	-0.986	0.000	0.000	0.000	0.000
353	A	391	PRO	0	0.009	0.005	12.036	-0.905	-0.905	0.000	0.000	0.000	0.000
354	A	392	THR	0	-0.033	-0.029	13.076	0.688	0.688	0.000	0.000	0.000	0.000
355	A	393	GLN	0	-0.037	-0.020	15.541	0.264	0.264	0.000	0.000	0.000	0.000
356	A	394	PRO	-1	-0.918	-0.939	19.065	-13.156	-13.156	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:39:TRP)