FMO DATABASE

FMODB ID: VY1M1

Calculation Name: 6B9V-B-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | manganese (ii) ion

Ligand 3-letter code: PO4 | MN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6B9V

Chain ID: B

ChEMBL ID:

UniProt ID: Q1INB9

Base Structure: X-ray

Registration Date: 2025-10-06

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	262
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3613576.45215
FMO2-HF: Nuclear repulsion	3510546.253953
FMO2-HF: Total energy	-103030.198197
FMO2-MP2: Total energy	-103331.105756

3D Structure Molmil

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

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

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

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

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.
-406.239	-395.615	8.712	-8.806	-10.528	-0.1

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.754 / q_NPA : 1.871

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	6	THR	0	0.022	0.011	3.587	-7.059	-5.262	-0.007	-0.949	-0.840	-0.002
43	A	46	TYR	0	0.001	-0.035	4.374	-10.026	-9.922	-0.001	-0.027	-0.076	0.000
44	A	47	ASP	-1	-0.902	-0.945	4.654	-59.765	-59.607	-0.001	-0.006	-0.151	0.000
256	A	259	GLU	-1	-0.926	-0.951	3.531	-83.573	-83.289	0.001	-0.055	-0.230	0.000
257	A	260	PHE	0	-0.010	-0.016	3.418	6.709	7.273	0.001	-0.222	-0.343	-0.001
258	A	261	GLU	-1	-0.934	-0.959	1.864	-145.281	-143.084	6.927	-5.071	-4.053	-0.075
259	A	262	LEU	0	-0.026	-0.022	2.768	15.925	17.246	0.136	-0.389	-1.068	-0.002
260	A	263	CYS	0	-0.100	-0.055	2.556	-31.274	-28.257	1.584	-1.827	-2.773	-0.020
261	A	264	LEU	0	-0.071	-0.048	3.166	3.317	4.364	0.073	-0.240	-0.880	0.000
262	A	265	GLU	-2	-1.815	-1.883	4.387	-121.379	-121.244	-0.001	-0.020	-0.114	0.000
4	A	7	LEU	0	-0.034	-0.002	6.236	3.964	3.964	0.000	0.000	0.000	0.000
5	A	8	THR	0	0.016	0.010	9.541	0.540	0.540	0.000	0.000	0.000	0.000
6	A	9	VAL	0	-0.009	0.001	12.716	1.010	1.010	0.000	0.000	0.000	0.000
7	A	10	LEU	0	0.009	0.009	16.066	1.165	1.165	0.000	0.000	0.000	0.000
8	A	11	GLY	0	-0.001	0.002	18.744	1.667	1.667	0.000	0.000	0.000	0.000
9	A	12	SER	0	-0.005	-0.003	20.410	-0.658	-0.658	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.037	0.023	21.919	0.420	0.420	0.000	0.000	0.000	0.000
11	A	14	THR	0	-0.004	-0.015	25.573	-0.195	-0.195	0.000	0.000	0.000	0.000
12	A	15	SER	0	0.004	-0.010	28.200	0.248	0.248	0.000	0.000	0.000	0.000
13	A	16	MET	0	-0.041	-0.028	29.981	0.141	0.141	0.000	0.000	0.000	0.000
14	A	17	GLY	0	0.011	0.015	29.094	0.363	0.363	0.000	0.000	0.000	0.000
15	A	18	VAL	0	-0.030	0.006	29.111	0.577	0.577	0.000	0.000	0.000	0.000
16	A	19	PRO	0	0.072	0.013	29.775	-0.577	-0.577	0.000	0.000	0.000	0.000
17	A	20	THR	0	-0.075	-0.020	33.328	-0.158	-0.158	0.000	0.000	0.000	0.000
18	A	21	ILE	0	-0.011	-0.021	35.096	0.361	0.361	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.002	-0.004	37.904	0.163	0.163	0.000	0.000	0.000	0.000
20	A	23	CYS	0	-0.030	-0.001	38.108	0.298	0.298	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.872	-0.933	39.417	-14.295	-14.295	0.000	0.000	0.000	0.000
22	A	25	CYS	0	-0.047	-0.010	36.896	-0.077	-0.077	0.000	0.000	0.000	0.000
23	A	26	ALA	0	0.034	0.000	37.621	-0.214	-0.214	0.000	0.000	0.000	0.000
24	A	27	VAL	0	0.026	0.016	31.529	-0.124	-0.124	0.000	0.000	0.000	0.000
25	A	28	CYS	0	-0.063	-0.034	33.388	-0.566	-0.566	0.000	0.000	0.000	0.000
26	A	29	SER	0	-0.021	0.002	35.433	0.197	0.197	0.000	0.000	0.000	0.000
27	A	30	SER	0	-0.053	-0.039	31.594	0.318	0.318	0.000	0.000	0.000	0.000
28	A	31	SER	0	-0.030	-0.017	33.145	-0.109	-0.109	0.000	0.000	0.000	0.000
29	A	32	ASP	-1	-0.829	-0.913	27.011	-21.857	-21.857	0.000	0.000	0.000	0.000
30	A	33	PRO	0	-0.018	-0.027	25.352	-0.087	-0.087	0.000	0.000	0.000	0.000
31	A	34	HIS	0	-0.020	-0.010	21.057	-0.700	-0.700	0.000	0.000	0.000	0.000
32	A	35	ASP	-1	-0.787	-0.875	25.073	-20.295	-20.295	0.000	0.000	0.000	0.000
33	A	36	ARG	1	0.897	0.957	26.688	21.854	21.854	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.787	0.892	22.702	23.266	23.266	0.000	0.000	0.000	0.000
35	A	38	LEU	0	-0.048	-0.025	24.052	0.831	0.831	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.779	0.836	24.608	19.908	19.908	0.000	0.000	0.000	0.000
37	A	40	PRO	0	-0.038	0.001	22.254	-0.919	-0.919	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.031	-0.035	19.646	-0.105	-0.105	0.000	0.000	0.000	0.000
39	A	42	VAL	0	0.011	0.010	14.084	-0.398	-0.398	0.000	0.000	0.000	0.000
40	A	43	MET	0	-0.006	0.008	13.156	0.483	0.483	0.000	0.000	0.000	0.000
41	A	44	VAL	0	0.010	-0.003	8.590	-2.225	-2.225	0.000	0.000	0.000	0.000
42	A	45	GLN	0	0.003	-0.003	8.849	2.918	2.918	0.000	0.000	0.000	0.000
45	A	48	GLY	0	-0.016	-0.001	6.432	6.044	6.044	0.000	0.000	0.000	0.000
46	A	49	LYS	1	0.856	0.951	8.864	47.563	47.563	0.000	0.000	0.000	0.000
47	A	50	LEU	0	-0.020	-0.012	10.020	-3.087	-3.087	0.000	0.000	0.000	0.000
48	A	51	VAL	0	-0.001	0.002	11.538	3.447	3.447	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.012	-0.006	13.804	-1.138	-1.138	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.004	0.001	14.262	0.624	0.624	0.000	0.000	0.000	0.000
51	A	54	ASP	-1	-0.732	-0.823	18.062	-26.448	-26.448	0.000	0.000	0.000	0.000
52	A	55	THR	0	-0.007	0.011	21.565	-0.665	-0.665	0.000	0.000	0.000	0.000
53	A	56	THR	0	0.013	0.006	23.120	1.539	1.539	0.000	0.000	0.000	0.000
54	A	57	PRO	0	-0.024	-0.008	25.872	0.014	0.014	0.000	0.000	0.000	0.000
55	A	58	ASP	-1	-0.743	-0.824	25.940	-20.966	-20.966	0.000	0.000	0.000	0.000
56	A	59	PHE	0	0.002	0.006	21.190	-0.577	-0.577	0.000	0.000	0.000	0.000
57	A	60	ARG	1	1.007	1.003	24.191	19.319	19.319	0.000	0.000	0.000	0.000
58	A	61	GLU	-1	-0.928	-0.966	25.661	-22.523	-22.523	0.000	0.000	0.000	0.000
59	A	62	GLN	0	-0.036	-0.022	21.236	-0.467	-0.467	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.016	-0.001	20.811	-1.276	-1.276	0.000	0.000	0.000	0.000
61	A	64	LEU	0	-0.043	-0.017	21.575	-0.555	-0.555	0.000	0.000	0.000	0.000
62	A	65	ARG	1	0.801	0.884	21.000	25.610	25.610	0.000	0.000	0.000	0.000
63	A	66	GLU	-1	-0.809	-0.895	15.772	-35.648	-35.648	0.000	0.000	0.000	0.000
64	A	67	GLY	0	-0.032	0.005	17.797	-1.295	-1.295	0.000	0.000	0.000	0.000
65	A	68	ILE	0	-0.006	0.000	17.761	-0.679	-0.679	0.000	0.000	0.000	0.000
66	A	69	LYS	1	0.866	0.910	18.805	30.222	30.222	0.000	0.000	0.000	0.000
67	A	70	LYS	1	0.861	0.931	16.703	33.854	33.854	0.000	0.000	0.000	0.000
68	A	71	ILE	0	0.031	0.020	16.873	-1.116	-1.116	0.000	0.000	0.000	0.000
69	A	72	ASP	-1	-0.854	-0.925	14.052	-37.529	-37.529	0.000	0.000	0.000	0.000
70	A	73	ALA	0	0.000	-0.010	15.144	1.002	1.002	0.000	0.000	0.000	0.000
71	A	74	ILE	0	-0.001	0.015	16.780	-1.022	-1.022	0.000	0.000	0.000	0.000
72	A	75	VAL	0	0.014	0.013	16.175	0.868	0.868	0.000	0.000	0.000	0.000
73	A	76	TYR	0	-0.003	-0.022	19.009	0.022	0.022	0.000	0.000	0.000	0.000
74	A	77	THR	0	-0.014	-0.011	20.485	0.373	0.373	0.000	0.000	0.000	0.000
75	A	78	HIS	1	0.808	0.886	22.821	24.305	24.305	0.000	0.000	0.000	0.000
76	A	79	GLY	0	0.006	0.010	26.638	-0.144	-0.144	0.000	0.000	0.000	0.000
77	A	80	HIS	0	0.025	0.013	28.897	0.358	0.358	0.000	0.000	0.000	0.000
78	A	81	ALA	0	0.052	0.023	29.393	-0.599	-0.599	0.000	0.000	0.000	0.000
79	A	82	ASP	-1	-0.802	-0.923	28.031	-21.798	-21.798	0.000	0.000	0.000	0.000
80	A	83	HIS	1	0.786	0.879	23.619	23.589	23.589	0.000	0.000	0.000	0.000
81	A	84	ILE	0	0.012	-0.002	25.580	-0.724	-0.724	0.000	0.000	0.000	0.000
82	A	85	LEU	0	0.006	-0.011	28.133	0.085	0.085	0.000	0.000	0.000	0.000
83	A	86	GLY	0	0.027	0.026	27.234	0.496	0.496	0.000	0.000	0.000	0.000
84	A	87	LEU	0	-0.066	-0.034	25.949	-0.453	-0.453	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.788	-0.879	28.059	-18.894	-18.894	0.000	0.000	0.000	0.000
86	A	89	ASP	-1	-0.862	-0.948	28.103	-20.604	-20.604	0.000	0.000	0.000	0.000
87	A	90	VAL	0	-0.067	-0.029	23.571	-0.744	-0.744	0.000	0.000	0.000	0.000
88	A	91	ARG	1	0.778	0.871	25.843	18.175	18.175	0.000	0.000	0.000	0.000
89	A	92	PRO	0	0.016	0.007	27.288	-0.119	-0.119	0.000	0.000	0.000	0.000
90	A	93	LEU	0	0.008	0.005	21.111	-0.168	-0.168	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.042	-0.028	23.635	-0.429	-0.429	0.000	0.000	0.000	0.000
92	A	95	PHE	0	0.028	0.012	25.495	0.762	0.762	0.000	0.000	0.000	0.000
93	A	96	PRO	0	0.031	0.005	26.082	-0.694	-0.694	0.000	0.000	0.000	0.000
94	A	97	ARG	1	0.873	0.937	25.909	18.877	18.877	0.000	0.000	0.000	0.000
95	A	98	ILE	0	-0.006	0.020	21.878	-0.218	-0.218	0.000	0.000	0.000	0.000
96	A	99	THR	0	-0.059	-0.019	21.677	-1.387	-1.387	0.000	0.000	0.000	0.000
97	A	100	GLY	0	-0.021	-0.009	21.464	-1.402	-1.402	0.000	0.000	0.000	0.000
98	A	101	GLY	0	-0.024	-0.006	23.353	0.619	0.619	0.000	0.000	0.000	0.000
99	A	102	ALA	0	0.018	-0.036	21.982	0.543	0.543	0.000	0.000	0.000	0.000
100	A	103	ARG	1	0.803	0.893	21.976	23.652	23.652	0.000	0.000	0.000	0.000
101	A	104	VAL	0	0.053	0.046	20.972	-1.136	-1.136	0.000	0.000	0.000	0.000
102	A	105	PRO	0	-0.042	-0.006	18.641	1.141	1.141	0.000	0.000	0.000	0.000
103	A	106	LEU	0	0.039	0.010	20.247	-1.192	-1.192	0.000	0.000	0.000	0.000
104	A	107	TYR	0	0.029	0.001	17.906	1.332	1.332	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.037	0.013	21.446	-0.197	-0.197	0.000	0.000	0.000	0.000
106	A	109	ASN	0	0.118	0.076	24.281	0.646	0.646	0.000	0.000	0.000	0.000
107	A	110	GLU	-1	-0.814	-0.902	26.389	-18.761	-18.761	0.000	0.000	0.000	0.000
108	A	111	LYS	1	0.916	0.965	30.084	19.003	19.003	0.000	0.000	0.000	0.000
109	A	112	THR	0	0.024	-0.002	26.220	0.579	0.579	0.000	0.000	0.000	0.000
110	A	113	GLU	-1	-0.783	-0.882	28.223	-20.666	-20.666	0.000	0.000	0.000	0.000
111	A	114	ARG	1	0.938	0.957	29.675	18.136	18.136	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.025	-0.007	31.869	0.589	0.589	0.000	0.000	0.000	0.000
113	A	116	LEU	0	0.039	0.027	26.693	0.410	0.410	0.000	0.000	0.000	0.000
114	A	117	LYS	1	0.898	0.938	31.269	19.661	19.661	0.000	0.000	0.000	0.000
115	A	118	HIS	0	-0.041	-0.011	34.007	0.447	0.447	0.000	0.000	0.000	0.000
116	A	119	VAL	0	-0.008	-0.008	33.988	0.407	0.407	0.000	0.000	0.000	0.000
117	A	120	PHE	0	0.033	0.025	30.941	0.232	0.232	0.000	0.000	0.000	0.000
118	A	121	LYS	1	0.841	0.924	34.729	16.766	16.766	0.000	0.000	0.000	0.000
119	A	122	TYR	0	0.010	-0.014	36.604	0.587	0.587	0.000	0.000	0.000	0.000
120	A	123	ILE	0	0.038	0.023	39.109	-0.312	-0.312	0.000	0.000	0.000	0.000
121	A	124	PHE	0	-0.035	-0.006	37.287	0.059	0.059	0.000	0.000	0.000	0.000
122	A	125	ASP	-1	-0.787	-0.885	33.941	-18.641	-18.641	0.000	0.000	0.000	0.000
123	A	126	ASP	-1	-0.896	-0.948	37.112	-16.632	-16.632	0.000	0.000	0.000	0.000
124	A	127	ASP	-1	-0.931	-0.964	38.337	-14.597	-14.597	0.000	0.000	0.000	0.000
125	A	128	TYR	0	-0.042	-0.026	36.176	0.212	0.212	0.000	0.000	0.000	0.000
126	A	129	LYS	1	0.777	0.914	35.117	15.898	15.898	0.000	0.000	0.000	0.000
127	A	130	PHE	0	0.015	0.003	33.560	0.357	0.357	0.000	0.000	0.000	0.000
128	A	131	GLY	0	0.046	0.022	35.259	-0.152	-0.152	0.000	0.000	0.000	0.000
129	A	132	SER	0	-0.087	-0.060	32.304	-0.205	-0.205	0.000	0.000	0.000	0.000
130	A	133	ILE	0	0.000	0.014	31.413	-0.040	-0.040	0.000	0.000	0.000	0.000
131	A	134	ALA	0	0.067	0.030	29.343	-0.476	-0.476	0.000	0.000	0.000	0.000
132	A	135	GLN	0	-0.011	0.014	26.270	-0.171	-0.171	0.000	0.000	0.000	0.000
133	A	136	VAL	0	0.042	0.010	25.143	-1.012	-1.012	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.820	-0.875	23.961	-23.435	-23.435	0.000	0.000	0.000	0.000
135	A	138	MET	0	-0.031	-0.003	24.723	-0.774	-0.774	0.000	0.000	0.000	0.000
136	A	139	HIS	1	0.820	0.894	21.045	27.054	27.054	0.000	0.000	0.000	0.000
137	A	140	ARG	1	0.812	0.878	23.844	20.664	20.664	0.000	0.000	0.000	0.000
138	A	141	VAL	0	-0.001	0.007	20.606	-0.774	-0.774	0.000	0.000	0.000	0.000
139	A	142	HIS	0	-0.003	-0.009	22.518	0.868	0.868	0.000	0.000	0.000	0.000
140	A	143	HIS	0	0.050	0.019	22.259	-1.729	-1.729	0.000	0.000	0.000	0.000
141	A	144	GLU	-1	-0.944	-0.952	20.415	-26.910	-26.910	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.045	-0.033	14.906	-0.254	-0.254	0.000	0.000	0.000	0.000
143	A	146	ILE	0	-0.008	-0.001	15.567	1.060	1.060	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.809	-0.882	12.223	-45.695	-45.695	0.000	0.000	0.000	0.000
145	A	148	LEU	0	-0.043	-0.027	11.562	2.499	2.499	0.000	0.000	0.000	0.000
146	A	149	PHE	0	-0.020	-0.019	9.881	-3.350	-3.350	0.000	0.000	0.000	0.000
147	A	150	GLY	0	0.134	0.076	8.073	-4.648	-4.648	0.000	0.000	0.000	0.000
148	A	151	ALA	0	0.010	0.023	6.493	-2.656	-2.656	0.000	0.000	0.000	0.000
149	A	152	LYS	1	0.823	0.892	8.189	49.175	49.175	0.000	0.000	0.000	0.000
150	A	153	PHE	0	-0.010	-0.014	9.511	-1.915	-1.915	0.000	0.000	0.000	0.000
151	A	154	ILE	0	0.028	0.007	12.984	2.834	2.834	0.000	0.000	0.000	0.000
152	A	155	PRO	0	-0.011	0.008	15.662	-0.555	-0.555	0.000	0.000	0.000	0.000
153	A	156	VAL	0	0.013	-0.006	17.864	0.422	0.422	0.000	0.000	0.000	0.000
154	A	157	PRO	0	-0.001	0.004	20.664	0.392	0.392	0.000	0.000	0.000	0.000
155	A	158	VAL	0	0.001	0.016	23.021	-0.114	-0.114	0.000	0.000	0.000	0.000
156	A	159	ILE	0	0.037	0.018	25.885	0.315	0.315	0.000	0.000	0.000	0.000
157	A	160	HIS	0	0.045	0.023	28.860	0.075	0.075	0.000	0.000	0.000	0.000
158	A	161	GLY	0	-0.013	-0.014	30.316	0.611	0.611	0.000	0.000	0.000	0.000
159	A	162	GLU	-1	-0.986	-0.989	33.666	-15.971	-15.971	0.000	0.000	0.000	0.000
160	A	163	THR	0	-0.095	-0.041	31.004	0.119	0.119	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.894	-0.947	27.840	-22.264	-22.264	0.000	0.000	0.000	0.000
162	A	165	ILE	0	-0.112	-0.059	25.367	0.302	0.302	0.000	0.000	0.000	0.000
163	A	166	TYR	0	-0.022	-0.019	21.225	-0.080	-0.080	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.032	0.022	20.196	0.073	0.073	0.000	0.000	0.000	0.000
165	A	168	TYR	0	-0.031	-0.049	15.350	0.235	0.235	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.828	0.907	11.970	43.642	43.642	0.000	0.000	0.000	0.000
167	A	170	PHE	0	0.011	0.005	8.957	1.558	1.558	0.000	0.000	0.000	0.000
168	A	171	GLY	0	0.032	0.016	7.312	-4.654	-4.654	0.000	0.000	0.000	0.000
169	A	172	SER	0	-0.033	-0.042	6.915	4.544	4.544	0.000	0.000	0.000	0.000
170	A	173	ALA	0	0.047	0.024	8.364	3.455	3.455	0.000	0.000	0.000	0.000
171	A	174	ALA	0	0.018	0.008	10.038	1.035	1.035	0.000	0.000	0.000	0.000
172	A	175	TYR	0	-0.013	-0.011	13.657	0.569	0.569	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.003	0.005	16.181	0.954	0.954	0.000	0.000	0.000	0.000
174	A	177	THR	0	0.005	-0.032	19.914	0.373	0.373	0.000	0.000	0.000	0.000
175	A	178	ASP	-1	-0.858	-0.937	22.570	-23.037	-23.037	0.000	0.000	0.000	0.000
176	A	179	PHE	0	0.037	0.015	22.495	-0.043	-0.043	0.000	0.000	0.000	0.000
177	A	180	SER	0	-0.002	0.005	27.528	-0.049	-0.049	0.000	0.000	0.000	0.000
178	A	181	SER	0	-0.035	-0.020	28.987	0.151	0.151	0.000	0.000	0.000	0.000
179	A	182	ILE	0	0.038	0.012	22.862	-0.478	-0.478	0.000	0.000	0.000	0.000
180	A	183	PRO	0	0.015	0.024	26.241	0.481	0.481	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.848	-0.942	26.370	-21.807	-21.807	0.000	0.000	0.000	0.000
182	A	185	ALA	0	-0.008	-0.014	25.787	-0.823	-0.823	0.000	0.000	0.000	0.000
183	A	186	SER	0	0.006	-0.026	22.638	-1.044	-1.044	0.000	0.000	0.000	0.000
184	A	187	MET	0	-0.015	0.001	21.552	-1.617	-1.617	0.000	0.000	0.000	0.000
185	A	188	GLU	-1	-0.832	-0.902	21.613	-27.056	-27.056	0.000	0.000	0.000	0.000
186	A	189	MET	0	-0.046	-0.001	18.550	-1.483	-1.483	0.000	0.000	0.000	0.000
187	A	190	LEU	0	-0.025	-0.003	17.084	-2.683	-2.683	0.000	0.000	0.000	0.000
188	A	191	ARG	1	0.830	0.907	17.390	26.846	26.846	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.002	0.008	15.298	-1.645	-1.645	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.017	-0.001	11.912	-3.082	-3.082	0.000	0.000	0.000	0.000
191	A	194	ASP	-1	-0.823	-0.900	7.524	-60.752	-60.752	0.000	0.000	0.000	0.000
192	A	195	ILE	0	-0.021	-0.013	8.001	2.959	2.959	0.000	0.000	0.000	0.000
193	A	196	LEU	0	0.018	0.009	11.453	-0.561	-0.561	0.000	0.000	0.000	0.000
194	A	197	PHE	0	0.000	-0.003	12.487	1.536	1.536	0.000	0.000	0.000	0.000
195	A	198	LEU	0	0.001	0.005	16.764	0.420	0.420	0.000	0.000	0.000	0.000
196	A	199	ASP	-1	-0.755	-0.860	20.534	-22.592	-22.592	0.000	0.000	0.000	0.000
197	A	200	ALA	0	0.013	0.022	23.773	0.235	0.235	0.000	0.000	0.000	0.000
198	A	201	LEU	0	0.008	0.036	26.043	0.153	0.153	0.000	0.000	0.000	0.000
199	A	202	ARG	1	0.848	0.917	28.929	17.546	17.546	0.000	0.000	0.000	0.000
200	A	203	HIS	0	0.108	0.060	31.140	-0.259	-0.259	0.000	0.000	0.000	0.000
201	A	204	LYS	1	0.968	0.983	33.494	15.294	15.294	0.000	0.000	0.000	0.000
202	A	205	PRO	0	0.074	0.040	34.867	-0.417	-0.417	0.000	0.000	0.000	0.000
203	A	206	HIS	0	0.048	0.023	33.372	0.129	0.129	0.000	0.000	0.000	0.000
204	A	207	PRO	0	-0.010	-0.003	34.386	-0.355	-0.355	0.000	0.000	0.000	0.000
205	A	208	THR	0	-0.030	-0.033	32.333	-0.175	-0.175	0.000	0.000	0.000	0.000
206	A	209	HIS	1	0.808	0.900	27.474	20.773	20.773	0.000	0.000	0.000	0.000
207	A	210	SER	0	0.030	0.022	26.930	0.890	0.890	0.000	0.000	0.000	0.000
208	A	211	THR	0	-0.027	-0.019	29.050	-0.151	-0.151	0.000	0.000	0.000	0.000
209	A	212	LEU	0	0.046	0.018	26.562	-0.621	-0.621	0.000	0.000	0.000	0.000
210	A	213	ASP	-1	-0.858	-0.931	27.543	-19.534	-19.534	0.000	0.000	0.000	0.000
211	A	214	ASN	0	-0.083	-0.040	28.809	-0.038	-0.038	0.000	0.000	0.000	0.000
212	A	215	SER	0	0.008	-0.020	23.999	-0.202	-0.202	0.000	0.000	0.000	0.000
213	A	216	VAL	0	0.026	0.026	23.958	-1.169	-1.169	0.000	0.000	0.000	0.000
214	A	217	SER	0	-0.001	0.008	25.007	-0.536	-0.536	0.000	0.000	0.000	0.000
215	A	218	ILE	0	-0.039	-0.027	22.434	-0.346	-0.346	0.000	0.000	0.000	0.000
216	A	219	ALA	0	0.039	0.018	20.744	-0.844	-0.844	0.000	0.000	0.000	0.000
217	A	220	GLU	-1	-0.910	-0.953	21.310	-23.394	-23.394	0.000	0.000	0.000	0.000
218	A	221	LYS	1	0.871	0.950	23.853	21.409	21.409	0.000	0.000	0.000	0.000
219	A	222	LEU	0	-0.041	-0.027	19.375	-0.153	-0.153	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.817	0.901	19.251	24.527	24.527	0.000	0.000	0.000	0.000
221	A	224	ALA	0	0.006	0.016	14.340	-1.246	-1.246	0.000	0.000	0.000	0.000
222	A	225	LYS	1	0.850	0.931	10.856	47.091	47.091	0.000	0.000	0.000	0.000
223	A	226	HIS	0	0.009	0.017	11.867	2.827	2.827	0.000	0.000	0.000	0.000
224	A	227	THR	0	-0.037	-0.023	14.460	-1.268	-1.268	0.000	0.000	0.000	0.000
225	A	228	TYR	0	0.034	0.011	12.637	0.310	0.310	0.000	0.000	0.000	0.000
226	A	229	PHE	0	0.005	-0.010	17.726	-0.019	-0.019	0.000	0.000	0.000	0.000
227	A	230	THR	0	0.049	0.006	19.703	0.031	0.031	0.000	0.000	0.000	0.000
228	A	231	HIS	0	-0.063	-0.023	21.781	1.701	1.701	0.000	0.000	0.000	0.000
229	A	232	ILE	0	0.012	0.028	23.157	1.015	1.015	0.000	0.000	0.000	0.000
230	A	233	SER	0	-0.005	-0.040	26.652	0.439	0.439	0.000	0.000	0.000	0.000
231	A	234	HIS	0	0.012	-0.037	30.319	-0.008	-0.008	0.000	0.000	0.000	0.000
232	A	235	ASP	-1	-0.923	-0.960	32.647	-16.854	-16.854	0.000	0.000	0.000	0.000
233	A	236	LEU	0	-0.055	-0.020	27.549	0.213	0.213	0.000	0.000	0.000	0.000
234	A	237	PRO	0	0.035	0.026	29.258	-0.440	-0.440	0.000	0.000	0.000	0.000
235	A	238	HIS	0	0.020	0.021	21.930	0.122	0.122	0.000	0.000	0.000	0.000
236	A	239	GLU	-1	-0.856	-0.923	26.798	-21.755	-21.755	0.000	0.000	0.000	0.000
237	A	240	GLU	-1	-0.934	-0.966	28.057	-17.829	-17.829	0.000	0.000	0.000	0.000
238	A	241	THR	0	-0.024	-0.040	26.812	0.158	0.158	0.000	0.000	0.000	0.000
239	A	242	ASN	0	0.045	0.012	23.294	-0.682	-0.682	0.000	0.000	0.000	0.000
240	A	243	ARG	1	0.855	0.925	25.630	19.764	19.764	0.000	0.000	0.000	0.000
241	A	244	GLN	0	-0.076	-0.028	28.330	0.429	0.429	0.000	0.000	0.000	0.000
242	A	245	LEU	0	-0.046	0.004	23.577	0.164	0.164	0.000	0.000	0.000	0.000
243	A	246	PRO	0	0.007	-0.005	23.709	-0.058	-0.058	0.000	0.000	0.000	0.000
244	A	247	ALA	0	0.006	-0.003	22.051	-0.733	-0.733	0.000	0.000	0.000	0.000
245	A	248	GLY	0	0.005	0.017	18.533	-0.924	-0.924	0.000	0.000	0.000	0.000
246	A	249	ILE	0	-0.040	-0.026	18.308	-1.402	-1.402	0.000	0.000	0.000	0.000
247	A	250	GLN	0	0.015	0.014	18.439	1.811	1.811	0.000	0.000	0.000	0.000
248	A	251	LEU	0	-0.003	0.007	20.430	-0.702	-0.702	0.000	0.000	0.000	0.000
249	A	252	ALA	0	0.001	-0.006	17.977	-0.962	-0.962	0.000	0.000	0.000	0.000
250	A	253	HIS	0	-0.011	-0.012	17.664	0.896	0.896	0.000	0.000	0.000	0.000
251	A	254	ASP	-1	-0.714	-0.839	18.508	-27.065	-27.065	0.000	0.000	0.000	0.000
252	A	255	GLY	0	0.041	0.029	17.138	0.565	0.565	0.000	0.000	0.000	0.000
253	A	256	LEU	0	-0.070	-0.010	13.972	-1.237	-1.237	0.000	0.000	0.000	0.000
254	A	257	LYS	1	0.841	0.895	10.387	39.447	39.447	0.000	0.000	0.000	0.000
255	A	258	LEU	0	0.012	0.003	8.967	0.916	0.916	0.000	0.000	0.000	0.000

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