FMO DATABASE

FMODB ID: 24MZR

Calculation Name: 1D4X-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-triphosphate | calcium ion | sulfur dioxide

Ligand 3-letter code: ATP | CA | SO2

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1D4X

Chain ID: A

ChEMBL ID:

UniProt ID: P0DM41

Base Structure: X-ray

Registration Date: 2025-09-02

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	372
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6044240.167322
FMO2-HF: Nuclear repulsion	5896604.861866
FMO2-HF: Total energy	-147635.305455
FMO2-MP2: Total energy	-148057.077719

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:GLU)

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

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.
-3.304	-2.296	0.007	-0.303	-0.712	0.001

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.086 / q_NPA : -0.063

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	ALA	0	0.014	0.023	3.625	-4.790	-3.782	0.007	-0.303	-0.712	0.001
4	A	7	ALA	0	0.033	0.029	5.856	3.902	3.902	0.000	0.000	0.000	0.000
5	A	8	LEU	0	-0.020	-0.006	8.886	-0.786	-0.786	0.000	0.000	0.000	0.000
6	A	9	VAL	0	0.010	0.010	12.451	0.416	0.416	0.000	0.000	0.000	0.000
7	A	10	VAL	0	0.006	0.001	15.149	-0.025	-0.025	0.000	0.000	0.000	0.000
8	A	11	ASP	-1	-0.775	-0.865	18.869	-1.124	-1.124	0.000	0.000	0.000	0.000
9	A	12	ASN	0	0.017	-0.011	21.989	0.023	0.023	0.000	0.000	0.000	0.000
10	A	13	GLY	0	0.052	0.028	25.009	0.091	0.091	0.000	0.000	0.000	0.000
11	A	14	SER	0	-0.002	-0.028	28.078	0.014	0.014	0.000	0.000	0.000	0.000
12	A	15	GLY	0	0.001	0.015	31.364	0.049	0.049	0.000	0.000	0.000	0.000
13	A	16	MET	0	-0.031	0.003	27.689	0.032	0.032	0.000	0.000	0.000	0.000
14	A	17	CYS	0	-0.038	0.016	24.162	0.009	0.009	0.000	0.000	0.000	0.000
15	A	18	LYS	1	0.833	0.911	21.590	1.224	1.224	0.000	0.000	0.000	0.000
16	A	19	ALA	0	0.004	0.004	18.040	0.055	0.055	0.000	0.000	0.000	0.000
17	A	20	GLY	0	0.047	0.008	15.171	0.034	0.034	0.000	0.000	0.000	0.000
18	A	21	PHE	0	-0.041	-0.010	9.462	0.334	0.334	0.000	0.000	0.000	0.000
19	A	22	ALA	0	0.007	0.001	8.632	0.411	0.411	0.000	0.000	0.000	0.000
20	A	23	GLY	0	0.006	0.012	8.233	-2.344	-2.344	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.821	-0.873	9.849	-5.762	-5.762	0.000	0.000	0.000	0.000
22	A	25	ASP	-1	-0.909	-0.954	12.664	-3.324	-3.324	0.000	0.000	0.000	0.000
23	A	26	ALA	0	-0.009	-0.010	15.986	0.462	0.462	0.000	0.000	0.000	0.000
24	A	27	PRO	0	-0.078	-0.019	16.709	-0.289	-0.289	0.000	0.000	0.000	0.000
25	A	28	ARG	1	0.824	0.870	11.214	5.374	5.374	0.000	0.000	0.000	0.000
26	A	29	ALA	0	0.014	0.027	18.419	0.198	0.198	0.000	0.000	0.000	0.000
27	A	30	VAL	0	-0.022	-0.028	21.095	-0.019	-0.019	0.000	0.000	0.000	0.000
28	A	31	PHE	0	0.036	0.031	22.331	0.103	0.103	0.000	0.000	0.000	0.000
29	A	32	PRO	0	0.019	-0.014	26.901	0.029	0.029	0.000	0.000	0.000	0.000
30	A	33	SER	0	-0.042	-0.022	28.986	0.016	0.016	0.000	0.000	0.000	0.000
31	A	34	ILE	0	-0.036	-0.027	29.906	0.072	0.072	0.000	0.000	0.000	0.000
32	A	35	VAL	0	0.031	0.018	31.014	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	36	GLY	0	-0.009	-0.013	33.262	0.024	0.024	0.000	0.000	0.000	0.000
34	A	37	ARG	1	0.856	0.898	34.282	0.215	0.215	0.000	0.000	0.000	0.000
35	A	38	PRO	0	0.034	0.027	38.252	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	39	ARG	1	0.887	0.944	41.364	0.322	0.322	0.000	0.000	0.000	0.000
37	A	40	HIS	1	0.834	0.905	44.436	0.210	0.210	0.000	0.000	0.000	0.000
38	A	41	GLN	0	0.083	0.027	43.417	0.000	0.000	0.000	0.000	0.000	0.000
39	A	42	GLY	0	0.048	0.031	45.413	0.001	0.001	0.000	0.000	0.000	0.000
40	A	43	VAL	0	0.041	0.000	45.692	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	44	MET	0	-0.031	-0.008	41.642	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.012	0.007	41.410	-0.013	-0.013	0.000	0.000	0.000	0.000
43	A	46	GLY	0	0.010	0.016	42.171	0.004	0.004	0.000	0.000	0.000	0.000
44	A	47	MET	0	-0.058	-0.019	43.838	-0.011	-0.011	0.000	0.000	0.000	0.000
45	A	48	GLY	0	0.004	-0.023	40.649	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	49	GLN	0	-0.020	0.005	37.098	0.008	0.008	0.000	0.000	0.000	0.000
47	A	50	LYS	1	0.885	0.940	30.771	0.506	0.506	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.803	-0.871	33.185	-0.166	-0.166	0.000	0.000	0.000	0.000
49	A	52	SER	0	-0.070	-0.063	32.513	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	53	TYR	0	-0.048	-0.018	32.152	-0.021	-0.021	0.000	0.000	0.000	0.000
51	A	54	VAL	0	0.053	0.024	27.280	0.038	0.038	0.000	0.000	0.000	0.000
52	A	55	GLY	0	0.049	0.044	28.653	-0.031	-0.031	0.000	0.000	0.000	0.000
53	A	56	ASP	-1	-0.837	-0.939	28.774	-0.905	-0.905	0.000	0.000	0.000	0.000
54	A	57	GLU	-1	-0.794	-0.864	30.724	-0.511	-0.511	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.003	-0.003	32.423	0.062	0.062	0.000	0.000	0.000	0.000
56	A	59	GLN	0	-0.006	-0.018	33.819	0.061	0.061	0.000	0.000	0.000	0.000
57	A	60	SER	0	-0.055	-0.027	35.154	0.033	0.033	0.000	0.000	0.000	0.000
58	A	61	LYS	1	0.865	0.906	35.058	0.545	0.545	0.000	0.000	0.000	0.000
59	A	62	ARG	1	0.843	0.912	38.588	0.571	0.571	0.000	0.000	0.000	0.000
60	A	63	GLY	0	0.014	0.019	40.402	0.024	0.024	0.000	0.000	0.000	0.000
61	A	64	ILE	0	0.001	-0.002	40.085	0.026	0.026	0.000	0.000	0.000	0.000
62	A	65	LEU	0	-0.046	0.004	36.772	0.028	0.028	0.000	0.000	0.000	0.000
63	A	66	THR	0	-0.031	-0.023	40.972	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.020	-0.002	36.512	0.004	0.004	0.000	0.000	0.000	0.000
65	A	68	LYS	1	0.947	0.977	36.409	0.232	0.232	0.000	0.000	0.000	0.000
66	A	69	TYR	0	0.066	0.030	34.255	-0.024	-0.024	0.000	0.000	0.000	0.000
67	A	70	PRO	0	-0.021	0.005	30.775	0.031	0.031	0.000	0.000	0.000	0.000
68	A	71	ILE	0	0.049	0.027	27.893	0.030	0.030	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.834	-0.899	32.345	-0.502	-0.502	0.000	0.000	0.000	0.000
70	A	73	HIS	0	0.010	0.001	34.767	0.001	0.001	0.000	0.000	0.000	0.000
71	A	74	GLY	0	0.011	0.008	30.811	-0.003	-0.003	0.000	0.000	0.000	0.000
72	A	75	ILE	0	-0.036	-0.016	29.987	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	76	VAL	0	-0.007	-0.003	28.133	-0.008	-0.008	0.000	0.000	0.000	0.000
74	A	77	THR	0	-0.031	-0.022	31.410	0.045	0.045	0.000	0.000	0.000	0.000
75	A	78	ASN	0	-0.049	-0.033	33.669	0.067	0.067	0.000	0.000	0.000	0.000
76	A	79	TRP	0	0.082	0.023	27.501	-0.041	-0.041	0.000	0.000	0.000	0.000
77	A	80	ASP	-1	-0.859	-0.913	30.115	-0.024	-0.024	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.872	-0.935	31.087	-0.265	-0.265	0.000	0.000	0.000	0.000
79	A	82	MET	0	0.014	0.010	25.619	-0.055	-0.055	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.831	-0.910	26.030	0.028	0.028	0.000	0.000	0.000	0.000
81	A	84	LYS	1	0.810	0.903	25.882	0.127	0.127	0.000	0.000	0.000	0.000
82	A	85	ILE	0	0.024	0.008	25.159	-0.067	-0.067	0.000	0.000	0.000	0.000
83	A	86	TRP	0	-0.009	0.000	21.955	-0.046	-0.046	0.000	0.000	0.000	0.000
84	A	87	HIS	0	0.041	0.024	21.703	-0.172	-0.172	0.000	0.000	0.000	0.000
85	A	88	HIS	0	-0.034	-0.025	22.212	0.012	0.012	0.000	0.000	0.000	0.000
86	A	89	THR	0	-0.005	-0.035	19.047	-0.145	-0.145	0.000	0.000	0.000	0.000
87	A	90	PHE	0	0.008	0.005	17.073	-0.246	-0.246	0.000	0.000	0.000	0.000
88	A	91	TYR	0	0.034	0.011	18.322	-0.208	-0.208	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.106	-0.064	20.293	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	93	GLU	-1	-0.888	-0.930	20.692	-1.437	-1.437	0.000	0.000	0.000	0.000
91	A	94	LEU	0	-0.031	-0.014	15.007	-0.200	-0.200	0.000	0.000	0.000	0.000
92	A	95	ARG	1	0.865	0.948	15.757	1.289	1.289	0.000	0.000	0.000	0.000
93	A	96	VAL	0	-0.044	-0.028	12.744	-0.158	-0.158	0.000	0.000	0.000	0.000
94	A	97	ALA	0	0.042	0.033	13.595	0.164	0.164	0.000	0.000	0.000	0.000
95	A	98	PRO	0	-0.027	-0.015	13.178	-0.171	-0.171	0.000	0.000	0.000	0.000
96	A	99	GLU	-1	-0.835	-0.931	13.304	0.577	0.577	0.000	0.000	0.000	0.000
97	A	100	GLU	-1	-0.963	-0.977	9.155	3.319	3.319	0.000	0.000	0.000	0.000
98	A	101	HIS	1	0.786	0.873	8.343	2.392	2.392	0.000	0.000	0.000	0.000
99	A	102	PRO	0	0.004	0.024	8.157	0.328	0.328	0.000	0.000	0.000	0.000
100	A	103	VAL	0	0.010	0.003	11.183	-1.130	-1.130	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.014	-0.001	14.177	0.400	0.400	0.000	0.000	0.000	0.000
102	A	105	LEU	0	0.007	-0.004	15.706	-0.206	-0.206	0.000	0.000	0.000	0.000
103	A	106	THR	0	-0.027	-0.045	19.424	0.067	0.067	0.000	0.000	0.000	0.000
104	A	107	GLU	-1	-0.798	-0.864	22.119	-0.236	-0.236	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.034	0.029	25.626	-0.063	-0.063	0.000	0.000	0.000	0.000
106	A	109	PRO	0	-0.011	-0.026	28.914	0.053	0.053	0.000	0.000	0.000	0.000
107	A	110	LEU	0	-0.017	-0.008	30.674	0.026	0.026	0.000	0.000	0.000	0.000
108	A	111	ASN	0	-0.015	-0.003	27.479	0.055	0.055	0.000	0.000	0.000	0.000
109	A	112	PRO	0	0.011	0.006	31.113	0.046	0.046	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.941	0.971	29.797	-0.086	-0.086	0.000	0.000	0.000	0.000
111	A	114	ALA	0	0.082	0.033	30.110	0.022	0.022	0.000	0.000	0.000	0.000
112	A	115	ASN	0	-0.006	0.003	30.261	0.067	0.067	0.000	0.000	0.000	0.000
113	A	116	ARG	1	0.797	0.867	24.741	0.143	0.143	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.832	-0.891	25.510	0.355	0.355	0.000	0.000	0.000	0.000
115	A	118	LYS	1	0.860	0.927	26.127	-0.151	-0.151	0.000	0.000	0.000	0.000
116	A	119	MET	0	0.017	0.000	23.307	0.000	0.000	0.000	0.000	0.000	0.000
117	A	120	THR	0	-0.004	-0.027	20.909	0.010	0.010	0.000	0.000	0.000	0.000
118	A	121	GLN	0	-0.029	-0.010	21.665	0.004	0.004	0.000	0.000	0.000	0.000
119	A	122	ILE	0	-0.047	-0.012	23.211	0.073	0.073	0.000	0.000	0.000	0.000
120	A	123	MET	0	-0.023	0.005	17.927	-0.038	-0.038	0.000	0.000	0.000	0.000
121	A	124	PHE	0	0.020	0.012	15.427	0.097	0.097	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.853	-0.897	19.594	0.874	0.874	0.000	0.000	0.000	0.000
123	A	126	THR	0	-0.075	-0.037	22.694	0.060	0.060	0.000	0.000	0.000	0.000
124	A	127	PHE	0	-0.040	-0.042	18.506	-0.064	-0.064	0.000	0.000	0.000	0.000
125	A	128	ASN	0	-0.036	-0.001	16.505	0.119	0.119	0.000	0.000	0.000	0.000
126	A	129	THR	0	0.036	0.021	14.357	0.166	0.166	0.000	0.000	0.000	0.000
127	A	130	PRO	0	0.000	0.001	10.070	0.144	0.144	0.000	0.000	0.000	0.000
128	A	131	ALA	0	-0.009	-0.026	10.798	0.432	0.432	0.000	0.000	0.000	0.000
129	A	132	MET	0	-0.035	0.015	12.749	-0.550	-0.550	0.000	0.000	0.000	0.000
130	A	133	TYR	0	0.069	0.016	15.536	0.163	0.163	0.000	0.000	0.000	0.000
131	A	134	VAL	0	0.012	-0.001	17.455	-0.173	-0.173	0.000	0.000	0.000	0.000
132	A	135	ALA	0	0.027	0.009	19.407	0.048	0.048	0.000	0.000	0.000	0.000
133	A	136	ILE	0	0.018	0.008	21.412	-0.051	-0.051	0.000	0.000	0.000	0.000
134	A	137	GLN	0	0.019	-0.009	23.885	-0.043	-0.043	0.000	0.000	0.000	0.000
135	A	138	ALA	0	0.052	0.014	24.490	-0.103	-0.103	0.000	0.000	0.000	0.000
136	A	139	VAL	0	0.017	0.007	22.773	-0.033	-0.033	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.014	0.013	18.650	-0.088	-0.088	0.000	0.000	0.000	0.000
138	A	141	SER	0	0.015	-0.010	21.741	-0.192	-0.192	0.000	0.000	0.000	0.000
139	A	142	LEU	0	-0.023	0.006	24.419	-0.050	-0.050	0.000	0.000	0.000	0.000
140	A	143	TYR	0	-0.026	-0.019	19.169	-0.047	-0.047	0.000	0.000	0.000	0.000
141	A	144	ALA	0	0.004	0.002	20.493	-0.112	-0.112	0.000	0.000	0.000	0.000
142	A	145	SER	0	-0.095	-0.046	21.452	0.003	0.003	0.000	0.000	0.000	0.000
143	A	146	GLY	0	0.001	0.000	22.630	0.070	0.070	0.000	0.000	0.000	0.000
144	A	147	ARG	1	0.783	0.881	23.668	1.227	1.227	0.000	0.000	0.000	0.000
145	A	148	THR	0	0.047	0.019	23.785	-0.051	-0.051	0.000	0.000	0.000	0.000
146	A	149	THR	0	0.036	0.018	26.092	0.067	0.067	0.000	0.000	0.000	0.000
147	A	150	GLY	0	-0.004	-0.003	29.861	-0.059	-0.059	0.000	0.000	0.000	0.000
148	A	151	VAL	0	-0.024	-0.003	31.753	0.041	0.041	0.000	0.000	0.000	0.000
149	A	152	VAL	0	-0.015	-0.001	28.151	-0.045	-0.045	0.000	0.000	0.000	0.000
150	A	153	LEU	0	0.001	0.008	31.550	0.056	0.056	0.000	0.000	0.000	0.000
151	A	154	ASP	-1	-0.873	-0.929	28.524	-1.001	-1.001	0.000	0.000	0.000	0.000
152	A	155	SER	0	0.022	-0.009	31.787	0.071	0.071	0.000	0.000	0.000	0.000
153	A	156	GLY	0	0.041	0.022	31.769	-0.064	-0.064	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.889	-0.957	32.420	-0.734	-0.734	0.000	0.000	0.000	0.000
155	A	158	GLY	0	-0.037	-0.018	33.995	0.038	0.038	0.000	0.000	0.000	0.000
156	A	159	VAL	0	-0.002	-0.002	34.578	0.031	0.031	0.000	0.000	0.000	0.000
157	A	160	THR	0	-0.003	0.001	34.707	-0.073	-0.073	0.000	0.000	0.000	0.000
158	A	161	HIS	0	-0.006	-0.013	32.753	0.090	0.090	0.000	0.000	0.000	0.000
159	A	162	THR	0	0.007	-0.009	34.424	-0.046	-0.046	0.000	0.000	0.000	0.000
160	A	163	VAL	0	-0.008	-0.017	29.762	0.050	0.050	0.000	0.000	0.000	0.000
161	A	164	PRO	0	0.012	0.005	32.028	-0.058	-0.058	0.000	0.000	0.000	0.000
162	A	165	ILE	0	-0.009	-0.002	26.975	0.023	0.023	0.000	0.000	0.000	0.000
163	A	166	TYR	0	-0.037	-0.039	30.135	-0.035	-0.035	0.000	0.000	0.000	0.000
164	A	167	GLU	-1	-0.887	-0.941	28.018	-0.395	-0.395	0.000	0.000	0.000	0.000
165	A	168	GLY	0	0.004	0.005	24.722	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	169	TYR	0	0.013	0.027	23.535	-0.070	-0.070	0.000	0.000	0.000	0.000
167	A	170	ALA	0	0.023	0.004	27.366	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.007	0.004	29.700	0.065	0.065	0.000	0.000	0.000	0.000
169	A	172	PRO	0	0.008	-0.014	32.169	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	173	HIS	0	-0.001	0.006	34.595	0.004	0.004	0.000	0.000	0.000	0.000
171	A	174	ALA	0	-0.008	-0.006	36.916	0.008	0.008	0.000	0.000	0.000	0.000
172	A	175	ILE	0	-0.042	0.003	32.082	-0.036	-0.036	0.000	0.000	0.000	0.000
173	A	176	LEU	0	-0.054	-0.018	36.269	0.046	0.046	0.000	0.000	0.000	0.000
174	A	177	ARG	1	0.830	0.896	36.840	0.313	0.313	0.000	0.000	0.000	0.000
175	A	178	LEU	0	0.035	0.034	38.749	0.027	0.027	0.000	0.000	0.000	0.000
176	A	179	ASP	-1	-0.858	-0.920	39.652	-0.372	-0.372	0.000	0.000	0.000	0.000
177	A	180	LEU	0	0.037	0.020	40.351	0.015	0.015	0.000	0.000	0.000	0.000
178	A	181	ALA	0	-0.026	0.004	36.313	-0.033	-0.033	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.035	0.014	36.474	0.013	0.013	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.807	0.894	34.573	0.545	0.545	0.000	0.000	0.000	0.000
181	A	184	ASP	-1	-0.732	-0.855	39.500	-0.439	-0.439	0.000	0.000	0.000	0.000
182	A	185	LEU	0	0.016	0.006	39.875	0.016	0.016	0.000	0.000	0.000	0.000
183	A	186	THR	0	-0.055	-0.041	39.947	-0.018	-0.018	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.791	-0.877	42.484	-0.423	-0.423	0.000	0.000	0.000	0.000
185	A	188	TYR	0	-0.031	-0.005	45.346	0.026	0.026	0.000	0.000	0.000	0.000
186	A	189	LEU	0	0.000	-0.001	43.839	0.013	0.013	0.000	0.000	0.000	0.000
187	A	190	MET	0	-0.010	-0.008	45.384	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	191	LYS	1	0.906	0.958	47.991	0.329	0.329	0.000	0.000	0.000	0.000
189	A	192	ILE	0	-0.027	0.002	48.944	0.014	0.014	0.000	0.000	0.000	0.000
190	A	193	LEU	0	-0.015	-0.007	47.555	0.005	0.005	0.000	0.000	0.000	0.000
191	A	194	THR	0	-0.075	-0.042	51.810	0.014	0.014	0.000	0.000	0.000	0.000
192	A	195	GLU	-1	-0.853	-0.916	54.506	-0.307	-0.307	0.000	0.000	0.000	0.000
193	A	196	ARG	1	0.799	0.888	53.852	0.383	0.383	0.000	0.000	0.000	0.000
194	A	197	GLY	0	-0.017	0.008	56.517	0.004	0.004	0.000	0.000	0.000	0.000
195	A	198	TYR	0	-0.017	-0.006	52.510	-0.004	-0.004	0.000	0.000	0.000	0.000
196	A	199	SER	0	0.027	-0.001	52.996	0.012	0.012	0.000	0.000	0.000	0.000
197	A	200	PHE	0	-0.013	-0.019	47.472	-0.014	-0.014	0.000	0.000	0.000	0.000
198	A	201	THR	0	-0.064	-0.040	48.856	0.010	0.010	0.000	0.000	0.000	0.000
199	A	202	THR	0	0.006	-0.004	46.830	-0.008	-0.008	0.000	0.000	0.000	0.000
200	A	203	THR	0	-0.015	-0.023	40.434	-0.007	-0.007	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.023	0.013	41.971	-0.027	-0.027	0.000	0.000	0.000	0.000
202	A	205	GLU	-1	-0.763	-0.847	43.295	-0.400	-0.400	0.000	0.000	0.000	0.000
203	A	206	ARG	1	0.835	0.880	40.357	0.461	0.461	0.000	0.000	0.000	0.000
204	A	207	GLU	-1	-0.852	-0.910	38.048	-0.626	-0.626	0.000	0.000	0.000	0.000
205	A	208	ILE	0	0.032	0.021	40.057	-0.032	-0.032	0.000	0.000	0.000	0.000
206	A	209	VAL	0	0.009	0.003	42.497	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	210	ARG	1	0.895	0.941	34.905	0.748	0.748	0.000	0.000	0.000	0.000
208	A	211	ASP	-1	-0.785	-0.854	37.886	-0.784	-0.784	0.000	0.000	0.000	0.000
209	A	212	ILE	0	0.007	0.005	39.447	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	213	LYS	1	0.844	0.909	37.041	0.656	0.656	0.000	0.000	0.000	0.000
211	A	214	GLU	-1	-0.924	-0.967	33.827	-0.904	-0.904	0.000	0.000	0.000	0.000
212	A	215	LYS	1	0.824	0.907	36.815	0.756	0.756	0.000	0.000	0.000	0.000
213	A	216	LEU	0	-0.022	-0.004	39.515	0.007	0.007	0.000	0.000	0.000	0.000
214	A	217	CYS	0	-0.053	0.003	41.855	0.031	0.031	0.000	0.000	0.000	0.000
215	A	218	TYR	0	-0.119	-0.088	41.494	-0.044	-0.044	0.000	0.000	0.000	0.000
216	A	219	VAL	0	0.018	0.012	41.532	0.028	0.028	0.000	0.000	0.000	0.000
217	A	220	ALA	0	0.037	0.028	43.947	-0.011	-0.011	0.000	0.000	0.000	0.000
218	A	221	LEU	0	0.021	0.011	45.548	0.003	0.003	0.000	0.000	0.000	0.000
219	A	222	ASP	-1	-0.880	-0.956	47.721	-0.365	-0.365	0.000	0.000	0.000	0.000
220	A	223	PHE	0	0.048	0.029	49.964	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.827	-0.925	51.685	-0.329	-0.329	0.000	0.000	0.000	0.000
222	A	225	GLN	0	-0.021	-0.002	54.110	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.784	-0.863	49.972	-0.460	-0.460	0.000	0.000	0.000	0.000
224	A	227	MET	0	-0.040	-0.022	53.652	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	228	ALA	0	0.005	0.007	55.662	0.008	0.008	0.000	0.000	0.000	0.000
226	A	229	THR	0	-0.053	-0.028	55.280	0.009	0.009	0.000	0.000	0.000	0.000
227	A	230	ALA	0	-0.017	-0.026	54.483	0.003	0.003	0.000	0.000	0.000	0.000
228	A	231	ALA	0	-0.061	-0.020	56.584	0.006	0.006	0.000	0.000	0.000	0.000
229	A	232	SER	0	-0.053	-0.028	59.826	0.017	0.017	0.000	0.000	0.000	0.000
230	A	233	SER	0	-0.018	-0.017	57.836	0.006	0.006	0.000	0.000	0.000	0.000
231	A	234	SER	0	0.051	0.029	56.949	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	235	SER	0	-0.044	-0.018	54.840	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	236	LEU	0	-0.013	0.001	51.303	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	237	GLU	-1	-0.914	-0.945	50.794	-0.396	-0.396	0.000	0.000	0.000	0.000
235	A	238	LYS	1	0.874	0.940	46.244	0.541	0.541	0.000	0.000	0.000	0.000
236	A	239	SER	0	0.045	0.030	49.530	0.018	0.018	0.000	0.000	0.000	0.000
237	A	240	TYR	0	-0.070	-0.071	41.530	-0.017	-0.017	0.000	0.000	0.000	0.000
238	A	241	GLU	-1	-0.927	-0.956	46.488	-0.491	-0.491	0.000	0.000	0.000	0.000
239	A	242	LEU	0	-0.017	-0.007	45.928	-0.026	-0.026	0.000	0.000	0.000	0.000
240	A	243	PRO	0	-0.012	-0.026	43.713	0.000	0.000	0.000	0.000	0.000	0.000
241	A	244	ASP	-1	-0.855	-0.926	45.730	-0.428	-0.428	0.000	0.000	0.000	0.000
242	A	245	GLY	0	0.033	0.023	49.207	0.004	0.004	0.000	0.000	0.000	0.000
243	A	246	GLN	0	-0.145	-0.060	50.393	0.021	0.021	0.000	0.000	0.000	0.000
244	A	247	VAL	0	-0.013	-0.009	50.838	-0.016	-0.016	0.000	0.000	0.000	0.000
245	A	248	ILE	0	-0.018	0.004	48.402	0.020	0.020	0.000	0.000	0.000	0.000
246	A	249	THR	0	-0.004	-0.018	51.380	-0.021	-0.021	0.000	0.000	0.000	0.000
247	A	250	VAL	0	-0.022	-0.009	47.731	0.011	0.011	0.000	0.000	0.000	0.000
248	A	251	GLY	0	0.052	0.014	50.784	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	252	ASN	0	0.041	0.021	50.637	-0.022	-0.022	0.000	0.000	0.000	0.000
250	A	253	GLU	-1	-0.761	-0.875	49.406	-0.405	-0.405	0.000	0.000	0.000	0.000
251	A	254	ARG	1	0.808	0.883	45.042	0.521	0.521	0.000	0.000	0.000	0.000
252	A	255	PHE	0	0.066	0.024	45.515	-0.024	-0.024	0.000	0.000	0.000	0.000
253	A	256	ARG	1	0.886	0.933	47.405	0.363	0.363	0.000	0.000	0.000	0.000
254	A	257	CYS	0	-0.042	0.000	43.874	-0.008	-0.008	0.000	0.000	0.000	0.000
255	A	258	PRO	0	0.023	0.005	41.872	0.004	0.004	0.000	0.000	0.000	0.000
256	A	259	GLU	-1	-0.696	-0.800	43.652	-0.443	-0.443	0.000	0.000	0.000	0.000
257	A	260	ALA	0	0.000	0.011	45.442	0.011	0.011	0.000	0.000	0.000	0.000
258	A	261	MET	0	-0.061	-0.022	38.900	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	262	PHE	0	-0.012	-0.021	41.989	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	263	GLN	0	-0.013	-0.022	45.913	0.035	0.035	0.000	0.000	0.000	0.000
261	A	264	PRO	0	0.033	0.021	45.489	0.003	0.003	0.000	0.000	0.000	0.000
262	A	265	SER	0	0.054	0.046	47.824	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	266	PHE	0	-0.061	-0.036	49.301	0.007	0.007	0.000	0.000	0.000	0.000
264	A	267	LEU	0	-0.068	-0.040	45.215	-0.004	-0.004	0.000	0.000	0.000	0.000
265	A	268	GLY	0	-0.039	-0.005	49.780	0.009	0.009	0.000	0.000	0.000	0.000
266	A	269	MET	0	-0.048	-0.010	44.046	0.006	0.006	0.000	0.000	0.000	0.000
267	A	270	GLU	-1	-0.878	-0.955	49.763	-0.276	-0.276	0.000	0.000	0.000	0.000
268	A	271	SER	0	-0.079	-0.040	45.909	0.008	0.008	0.000	0.000	0.000	0.000
269	A	272	ALA	0	0.051	0.024	45.871	-0.006	-0.006	0.000	0.000	0.000	0.000
270	A	273	GLY	0	0.064	0.034	44.991	-0.013	-0.013	0.000	0.000	0.000	0.000
271	A	274	ILE	0	-0.012	-0.011	39.423	0.002	0.002	0.000	0.000	0.000	0.000
272	A	275	HIS	0	0.045	0.040	40.745	-0.040	-0.040	0.000	0.000	0.000	0.000
273	A	276	GLU	-1	-0.865	-0.947	42.829	-0.336	-0.336	0.000	0.000	0.000	0.000
274	A	277	THR	0	-0.066	-0.034	39.874	0.018	0.018	0.000	0.000	0.000	0.000
275	A	278	SER	0	0.009	-0.023	38.515	-0.011	-0.011	0.000	0.000	0.000	0.000
276	A	279	TYR	0	0.006	-0.001	39.627	0.003	0.003	0.000	0.000	0.000	0.000
277	A	280	ASN	0	0.010	-0.007	42.448	0.023	0.023	0.000	0.000	0.000	0.000
278	A	281	SER	0	-0.008	-0.013	37.512	0.014	0.014	0.000	0.000	0.000	0.000
279	A	282	ILE	0	0.014	0.008	38.042	0.012	0.012	0.000	0.000	0.000	0.000
280	A	283	MET	0	-0.036	-0.020	39.883	0.018	0.018	0.000	0.000	0.000	0.000
281	A	284	LYS	1	0.875	0.961	40.752	0.284	0.284	0.000	0.000	0.000	0.000
282	A	285	CYS	0	-0.056	-0.016	37.523	0.008	0.008	0.000	0.000	0.000	0.000
283	A	286	ASP	-1	-0.816	-0.917	39.063	-0.236	-0.236	0.000	0.000	0.000	0.000
284	A	287	ILE	0	-0.037	-0.027	40.543	-0.029	-0.029	0.000	0.000	0.000	0.000
285	A	288	ASP	-1	-0.900	-0.943	40.786	-0.275	-0.275	0.000	0.000	0.000	0.000
286	A	289	ILE	0	0.001	0.005	35.274	-0.031	-0.031	0.000	0.000	0.000	0.000
287	A	290	ARG	1	0.866	0.932	37.400	0.253	0.253	0.000	0.000	0.000	0.000
288	A	291	LYS	1	0.877	0.926	37.992	0.459	0.459	0.000	0.000	0.000	0.000
289	A	292	ASP	-1	-0.847	-0.916	34.152	-0.555	-0.555	0.000	0.000	0.000	0.000
290	A	293	LEU	0	0.009	0.012	33.962	-0.058	-0.058	0.000	0.000	0.000	0.000
291	A	294	TYR	0	0.042	0.010	35.915	-0.029	-0.029	0.000	0.000	0.000	0.000
292	A	295	ALA	0	-0.009	0.002	36.476	-0.023	-0.023	0.000	0.000	0.000	0.000
293	A	296	ASN	0	-0.087	-0.050	31.636	-0.117	-0.117	0.000	0.000	0.000	0.000
294	A	297	THR	0	0.063	0.040	32.972	0.008	0.008	0.000	0.000	0.000	0.000
295	A	298	VAL	0	-0.020	-0.011	28.247	-0.021	-0.021	0.000	0.000	0.000	0.000
296	A	299	LEU	0	-0.017	-0.001	31.643	0.048	0.048	0.000	0.000	0.000	0.000
297	A	300	SER	0	-0.025	-0.031	27.516	-0.085	-0.085	0.000	0.000	0.000	0.000
298	A	301	GLY	0	0.081	0.054	28.534	0.082	0.082	0.000	0.000	0.000	0.000
299	A	302	GLY	0	-0.011	-0.029	29.862	0.006	0.006	0.000	0.000	0.000	0.000
300	A	303	THR	0	-0.020	-0.013	31.413	0.011	0.011	0.000	0.000	0.000	0.000
301	A	304	THR	0	0.006	-0.006	32.094	0.030	0.030	0.000	0.000	0.000	0.000
302	A	305	MET	0	-0.039	-0.009	30.702	-0.027	-0.027	0.000	0.000	0.000	0.000
303	A	306	TYR	0	0.000	0.012	34.238	-0.014	-0.014	0.000	0.000	0.000	0.000
304	A	307	PRO	0	0.036	0.008	37.968	-0.009	-0.009	0.000	0.000	0.000	0.000
305	A	308	GLY	0	0.050	0.031	39.496	0.030	0.030	0.000	0.000	0.000	0.000
306	A	309	ILE	0	-0.001	0.003	36.998	0.023	0.023	0.000	0.000	0.000	0.000
307	A	310	ALA	0	0.013	0.007	36.902	0.018	0.018	0.000	0.000	0.000	0.000
308	A	311	ASP	-1	-0.876	-0.942	38.826	-0.644	-0.644	0.000	0.000	0.000	0.000
309	A	312	ARG	1	0.698	0.803	42.303	0.486	0.486	0.000	0.000	0.000	0.000
310	A	313	MET	0	0.001	0.000	37.948	0.037	0.037	0.000	0.000	0.000	0.000
311	A	314	GLN	0	-0.012	-0.020	40.437	-0.004	-0.004	0.000	0.000	0.000	0.000
312	A	315	LYS	1	0.845	0.928	42.363	0.447	0.447	0.000	0.000	0.000	0.000
313	A	316	GLU	-1	-0.822	-0.909	44.854	-0.398	-0.398	0.000	0.000	0.000	0.000
314	A	317	ILE	0	-0.001	-0.009	40.128	0.019	0.019	0.000	0.000	0.000	0.000
315	A	318	THR	0	-0.101	-0.073	44.272	0.016	0.016	0.000	0.000	0.000	0.000
316	A	319	ALA	0	-0.031	-0.005	46.413	0.018	0.018	0.000	0.000	0.000	0.000
317	A	320	LEU	0	-0.011	0.013	45.673	0.019	0.019	0.000	0.000	0.000	0.000
318	A	321	ALA	0	-0.036	-0.011	45.025	0.016	0.016	0.000	0.000	0.000	0.000
319	A	322	PRO	0	0.022	0.009	46.691	0.008	0.008	0.000	0.000	0.000	0.000
320	A	323	SER	0	0.028	0.012	47.838	-0.016	-0.016	0.000	0.000	0.000	0.000
321	A	324	THR	0	-0.005	-0.007	47.169	-0.004	-0.004	0.000	0.000	0.000	0.000
322	A	325	MET	0	-0.074	-0.019	42.264	-0.009	-0.009	0.000	0.000	0.000	0.000
323	A	326	LYS	1	0.940	0.972	38.074	0.633	0.633	0.000	0.000	0.000	0.000
324	A	327	ILE	0	0.032	0.026	40.546	-0.024	-0.024	0.000	0.000	0.000	0.000
325	A	328	LYS	1	0.843	0.923	33.964	0.775	0.775	0.000	0.000	0.000	0.000
326	A	329	ILE	0	0.023	0.036	35.851	-0.017	-0.017	0.000	0.000	0.000	0.000
327	A	330	ILE	0	-0.073	-0.028	29.873	-0.028	-0.028	0.000	0.000	0.000	0.000
328	A	331	ALA	0	0.042	0.010	32.151	-0.004	-0.004	0.000	0.000	0.000	0.000
329	A	332	PRO	0	0.016	0.021	27.178	0.017	0.017	0.000	0.000	0.000	0.000
330	A	333	PRO	0	0.007	0.008	27.861	0.048	0.048	0.000	0.000	0.000	0.000
331	A	334	GLU	-1	-0.816	-0.918	22.979	-1.628	-1.628	0.000	0.000	0.000	0.000
332	A	335	ARG	1	0.872	0.927	25.301	0.966	0.966	0.000	0.000	0.000	0.000
333	A	336	LYS	1	0.889	0.947	27.585	1.171	1.171	0.000	0.000	0.000	0.000
334	A	337	TYR	0	-0.019	-0.029	22.023	0.028	0.028	0.000	0.000	0.000	0.000
335	A	338	SER	0	0.030	0.020	21.997	-0.094	-0.094	0.000	0.000	0.000	0.000
336	A	339	VAL	0	0.007	0.022	21.592	-0.131	-0.131	0.000	0.000	0.000	0.000
337	A	340	TRP	0	-0.019	-0.020	14.260	0.060	0.060	0.000	0.000	0.000	0.000
338	A	341	ILE	0	0.028	0.013	17.500	-0.247	-0.247	0.000	0.000	0.000	0.000
339	A	342	GLY	0	0.013	0.012	16.827	-0.326	-0.326	0.000	0.000	0.000	0.000
340	A	343	GLY	0	0.019	0.007	16.579	-0.043	-0.043	0.000	0.000	0.000	0.000
341	A	344	SER	0	-0.038	-0.023	13.053	-0.530	-0.530	0.000	0.000	0.000	0.000
342	A	345	ILE	0	-0.003	0.005	12.085	-0.793	-0.793	0.000	0.000	0.000	0.000
343	A	346	LEU	0	-0.016	-0.005	12.680	-0.361	-0.361	0.000	0.000	0.000	0.000
344	A	347	ALA	0	0.001	-0.008	10.855	0.109	0.109	0.000	0.000	0.000	0.000
345	A	348	SER	0	-0.040	-0.034	8.098	-1.488	-1.488	0.000	0.000	0.000	0.000
346	A	349	LEU	0	-0.052	-0.008	8.521	-0.896	-0.896	0.000	0.000	0.000	0.000
347	A	350	SER	0	0.008	-0.001	8.369	0.366	0.366	0.000	0.000	0.000	0.000
348	A	351	THR	0	-0.005	-0.014	9.353	1.033	1.033	0.000	0.000	0.000	0.000
349	A	352	PHE	0	0.049	0.014	10.809	0.688	0.688	0.000	0.000	0.000	0.000
350	A	353	GLN	0	-0.014	0.002	7.104	-0.408	-0.408	0.000	0.000	0.000	0.000
351	A	354	GLN	0	0.004	-0.020	10.308	1.193	1.193	0.000	0.000	0.000	0.000
352	A	355	MET	0	-0.019	0.003	13.399	0.083	0.083	0.000	0.000	0.000	0.000
353	A	356	TRP	0	-0.011	-0.003	9.301	-0.075	-0.075	0.000	0.000	0.000	0.000
354	A	357	ILE	0	-0.007	0.012	14.065	0.394	0.394	0.000	0.000	0.000	0.000
355	A	358	SER	0	-0.008	-0.034	13.157	0.077	0.077	0.000	0.000	0.000	0.000
356	A	359	LYS	1	0.855	0.912	13.795	-2.059	-2.059	0.000	0.000	0.000	0.000
357	A	360	GLN	0	-0.010	0.004	15.103	0.138	0.138	0.000	0.000	0.000	0.000
358	A	361	GLU	-1	-0.731	-0.841	16.246	1.618	1.618	0.000	0.000	0.000	0.000
359	A	362	TYR	0	-0.067	-0.060	18.406	-0.312	-0.312	0.000	0.000	0.000	0.000
360	A	363	ASP	-1	-0.828	-0.913	19.272	1.708	1.708	0.000	0.000	0.000	0.000
361	A	364	GLU	-1	-0.991	-0.977	21.089	1.680	1.680	0.000	0.000	0.000	0.000
362	A	365	SER	0	-0.055	-0.034	22.779	-0.169	-0.169	0.000	0.000	0.000	0.000
363	A	366	GLY	0	0.019	0.028	23.952	-0.139	-0.139	0.000	0.000	0.000	0.000
364	A	367	PRO	0	-0.003	-0.019	24.039	0.013	0.013	0.000	0.000	0.000	0.000
365	A	368	SER	0	0.000	0.002	25.064	-0.045	-0.045	0.000	0.000	0.000	0.000
366	A	369	ILE	0	0.000	0.002	20.394	-0.076	-0.076	0.000	0.000	0.000	0.000
367	A	370	VAL	0	0.036	0.014	22.485	-0.036	-0.036	0.000	0.000	0.000	0.000
368	A	371	HIS	0	-0.137	-0.100	23.591	-0.144	-0.144	0.000	0.000	0.000	0.000
369	A	372	ARG	1	0.867	0.930	24.223	-0.882	-0.882	0.000	0.000	0.000	0.000
370	A	373	LYS	1	0.792	0.898	15.693	-1.408	-1.408	0.000	0.000	0.000	0.000
371	A	374	CYS	0	-0.046	0.011	19.770	-0.071	-0.071	0.000	0.000	0.000	0.000
372	A	375	PHE	-1	-0.891	-0.926	22.501	-0.277	-0.277	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:4:GLU)