FMO DATABASE

FMODB ID: 67J2Z

Calculation Name: 1E3J-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion | boric acid

Ligand 3-letter code: PO4 | BO3

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1E3J

Chain ID: A

ChEMBL ID:

UniProt ID: O96496

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	348
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5355686.081471
FMO2-HF: Nuclear repulsion	5219683.825459
FMO2-HF: Total energy	-136002.256012
FMO2-MP2: Total energy	-136387.022411

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:ASP)

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

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.
-26.296	-24.353	10.659	-6.162	-6.438	-0.046

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.090 / q_NPA : -0.061

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	LEU	0	-0.017	0.000	3.877	-1.376	0.609	-0.015	-0.932	-1.038	0.000
17	A	20	GLN	0	-0.003	-0.010	1.810	-21.581	-24.378	9.796	-4.162	-2.837	-0.057
20	A	23	ILE	0	0.012	0.011	2.788	-3.944	-2.395	0.822	-0.844	-1.527	0.011
124	A	127	ARG	1	0.796	0.893	4.122	7.738	7.953	0.000	-0.051	-0.164	0.000
125	A	128	TYR	0	-0.059	-0.038	2.896	2.051	2.746	0.056	-0.113	-0.637	0.000
348	A	351	GLN	-1	-0.862	-0.911	4.005	-6.337	-6.041	0.000	-0.060	-0.235	0.000
4	A	7	SER	0	0.025	-0.006	5.412	2.531	2.531	0.000	0.000	0.000	0.000
5	A	8	ALA	0	0.012	0.012	8.908	-0.249	-0.249	0.000	0.000	0.000	0.000
6	A	9	VAL	0	-0.018	-0.006	11.261	0.464	0.464	0.000	0.000	0.000	0.000
7	A	10	LEU	0	-0.004	-0.004	13.976	-0.099	-0.099	0.000	0.000	0.000	0.000
8	A	11	TYR	0	-0.068	-0.076	13.545	0.315	0.315	0.000	0.000	0.000	0.000
9	A	12	LYS	1	0.885	0.930	19.135	1.087	1.087	0.000	0.000	0.000	0.000
10	A	13	GLN	0	0.048	0.023	22.047	-0.070	-0.070	0.000	0.000	0.000	0.000
11	A	14	ASN	0	-0.026	-0.031	23.094	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.837	-0.853	18.983	-1.438	-1.438	0.000	0.000	0.000	0.000
13	A	16	LEU	0	-0.004	0.002	15.975	0.001	0.001	0.000	0.000	0.000	0.000
14	A	17	ARG	1	0.833	0.896	13.423	1.555	1.555	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.012	0.001	10.111	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.812	-0.889	8.243	-3.055	-3.055	0.000	0.000	0.000	0.000
18	A	21	ARG	1	0.885	0.944	5.669	2.979	2.979	0.000	0.000	0.000	0.000
19	A	22	PRO	0	0.043	0.014	5.528	0.131	0.131	0.000	0.000	0.000	0.000
21	A	24	PRO	0	-0.034	-0.011	6.181	-0.532	-0.532	0.000	0.000	0.000	0.000
22	A	25	GLU	-1	-0.771	-0.882	10.047	5.136	5.136	0.000	0.000	0.000	0.000
23	A	26	PRO	0	-0.060	-0.024	12.422	-0.453	-0.453	0.000	0.000	0.000	0.000
24	A	27	LYS	1	0.895	0.933	15.670	-1.279	-1.279	0.000	0.000	0.000	0.000
25	A	28	GLU	-1	-0.814	-0.902	19.187	1.055	1.055	0.000	0.000	0.000	0.000
26	A	29	ASP	-1	-0.884	-0.949	22.022	0.835	0.835	0.000	0.000	0.000	0.000
27	A	30	GLU	-1	-0.778	-0.864	17.467	1.253	1.253	0.000	0.000	0.000	0.000
28	A	31	VAL	0	-0.011	-0.025	16.620	0.114	0.114	0.000	0.000	0.000	0.000
29	A	32	LEU	0	-0.015	0.005	8.511	-0.113	-0.113	0.000	0.000	0.000	0.000
30	A	33	LEU	0	-0.013	-0.012	12.340	0.026	0.026	0.000	0.000	0.000	0.000
31	A	34	GLN	0	0.034	0.019	6.864	0.632	0.632	0.000	0.000	0.000	0.000
32	A	35	MET	0	-0.030	-0.004	9.472	0.061	0.061	0.000	0.000	0.000	0.000
33	A	36	ALA	0	-0.075	-0.044	10.753	-0.293	-0.293	0.000	0.000	0.000	0.000
34	A	37	TYR	0	-0.014	-0.027	13.497	-0.269	-0.269	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.022	0.005	14.521	0.166	0.166	0.000	0.000	0.000	0.000
36	A	39	GLY	0	0.027	0.019	17.170	-0.128	-0.128	0.000	0.000	0.000	0.000
37	A	40	ILE	0	-0.008	0.006	19.351	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	41	CYS	0	-0.082	-0.041	22.102	0.067	0.067	0.000	0.000	0.000	0.000
39	A	42	GLY	0	0.028	0.007	25.551	-0.042	-0.042	0.000	0.000	0.000	0.000
40	A	43	SER	0	0.016	0.008	26.116	-0.003	-0.003	0.000	0.000	0.000	0.000
41	A	44	ASP	-1	-0.730	-0.882	21.323	-0.681	-0.681	0.000	0.000	0.000	0.000
42	A	45	VAL	0	0.001	-0.002	23.280	-0.058	-0.058	0.000	0.000	0.000	0.000
43	A	46	HIS	0	-0.017	-0.005	25.247	0.000	0.000	0.000	0.000	0.000	0.000
44	A	47	TYR	0	0.025	0.002	23.160	0.017	0.017	0.000	0.000	0.000	0.000
45	A	48	TYR	0	-0.010	-0.003	20.853	-0.058	-0.058	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.896	-0.966	23.416	-0.639	-0.639	0.000	0.000	0.000	0.000
47	A	50	HIS	0	-0.005	0.004	26.890	0.022	0.022	0.000	0.000	0.000	0.000
48	A	51	GLY	0	0.000	0.007	24.850	0.033	0.033	0.000	0.000	0.000	0.000
49	A	52	ARG	1	0.838	0.905	25.933	0.361	0.361	0.000	0.000	0.000	0.000
50	A	53	ILE	0	-0.010	0.016	27.648	-0.024	-0.024	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.037	0.024	29.669	0.021	0.021	0.000	0.000	0.000	0.000
52	A	55	ASP	-1	-0.870	-0.921	32.470	-0.191	-0.191	0.000	0.000	0.000	0.000
53	A	56	PHE	0	-0.006	-0.009	28.007	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	57	ILE	0	0.002	-0.010	27.889	-0.046	-0.046	0.000	0.000	0.000	0.000
55	A	58	VAL	0	0.002	-0.014	21.313	0.042	0.042	0.000	0.000	0.000	0.000
56	A	59	LYS	1	0.804	0.888	22.395	0.198	0.198	0.000	0.000	0.000	0.000
57	A	60	ASP	-1	-0.814	-0.886	20.519	-0.314	-0.314	0.000	0.000	0.000	0.000
58	A	61	PRO	0	-0.061	-0.033	16.108	-0.023	-0.023	0.000	0.000	0.000	0.000
59	A	62	MET	0	-0.015	0.032	17.351	0.119	0.119	0.000	0.000	0.000	0.000
60	A	63	VAL	0	-0.069	-0.034	12.400	-0.235	-0.235	0.000	0.000	0.000	0.000
61	A	64	ILE	0	0.031	0.030	15.065	0.242	0.242	0.000	0.000	0.000	0.000
62	A	65	GLY	0	0.020	0.002	16.161	-0.060	-0.060	0.000	0.000	0.000	0.000
63	A	66	HIS	1	0.854	0.898	18.459	0.522	0.522	0.000	0.000	0.000	0.000
64	A	67	GLU	-1	-0.789	-0.856	20.383	-0.379	-0.379	0.000	0.000	0.000	0.000
65	A	68	ALA	0	0.051	0.029	16.525	-0.083	-0.083	0.000	0.000	0.000	0.000
66	A	69	SER	0	0.005	-0.019	16.960	0.116	0.116	0.000	0.000	0.000	0.000
67	A	70	GLY	0	0.061	0.025	14.000	-0.170	-0.170	0.000	0.000	0.000	0.000
68	A	71	THR	0	-0.076	-0.031	13.075	-0.055	-0.055	0.000	0.000	0.000	0.000
69	A	72	VAL	0	0.007	0.016	12.791	0.289	0.289	0.000	0.000	0.000	0.000
70	A	73	VAL	0	-0.025	-0.014	8.947	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.813	0.883	11.117	-4.464	-4.464	0.000	0.000	0.000	0.000
72	A	75	VAL	0	-0.007	0.000	13.899	-0.183	-0.183	0.000	0.000	0.000	0.000
73	A	76	GLY	0	0.063	0.049	17.381	0.134	0.134	0.000	0.000	0.000	0.000
74	A	77	LYS	1	0.823	0.893	19.328	-1.104	-1.104	0.000	0.000	0.000	0.000
75	A	78	ASN	0	-0.008	-0.021	22.236	-0.067	-0.067	0.000	0.000	0.000	0.000
76	A	79	VAL	0	-0.008	0.020	20.791	-0.106	-0.106	0.000	0.000	0.000	0.000
77	A	80	LYS	1	0.805	0.885	23.539	-0.948	-0.948	0.000	0.000	0.000	0.000
78	A	81	HIS	0	-0.008	-0.005	24.418	0.013	0.013	0.000	0.000	0.000	0.000
79	A	82	LEU	0	-0.011	0.008	20.143	-0.027	-0.027	0.000	0.000	0.000	0.000
80	A	83	LYS	1	0.952	0.973	20.032	-0.813	-0.813	0.000	0.000	0.000	0.000
81	A	84	LYS	1	0.982	0.980	12.997	-2.727	-2.727	0.000	0.000	0.000	0.000
82	A	85	GLY	0	-0.023	-0.015	15.778	-0.124	-0.124	0.000	0.000	0.000	0.000
83	A	86	ASP	-1	-0.808	-0.883	16.988	0.670	0.670	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.852	0.920	17.459	-0.195	-0.195	0.000	0.000	0.000	0.000
85	A	88	VAL	0	0.018	0.000	17.241	-0.018	-0.018	0.000	0.000	0.000	0.000
86	A	89	ALA	0	0.025	0.014	18.582	-0.076	-0.076	0.000	0.000	0.000	0.000
87	A	90	VAL	0	-0.019	-0.015	17.072	0.090	0.090	0.000	0.000	0.000	0.000
88	A	91	GLU	-1	-0.766	-0.841	20.378	0.064	0.064	0.000	0.000	0.000	0.000
89	A	92	PRO	0	-0.039	-0.027	21.413	0.075	0.075	0.000	0.000	0.000	0.000
90	A	93	GLY	0	0.032	0.013	22.623	-0.019	-0.019	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.015	0.008	22.205	0.040	0.040	0.000	0.000	0.000	0.000
92	A	95	PRO	0	0.015	0.019	25.311	-0.018	-0.018	0.000	0.000	0.000	0.000
93	A	96	CYS	0	0.032	0.013	28.203	0.045	0.045	0.000	0.000	0.000	0.000
94	A	97	ARG	1	0.798	0.861	24.925	-0.499	-0.499	0.000	0.000	0.000	0.000
95	A	98	ARG	1	0.948	0.964	29.956	-0.407	-0.407	0.000	0.000	0.000	0.000
96	A	99	CYS	0	-0.002	0.030	34.439	-0.018	-0.018	0.000	0.000	0.000	0.000
97	A	100	GLN	0	0.024	-0.014	36.853	0.022	0.022	0.000	0.000	0.000	0.000
98	A	101	PHE	0	0.062	0.028	36.308	0.004	0.004	0.000	0.000	0.000	0.000
99	A	102	CYS	0	-0.045	-0.003	32.949	0.003	0.003	0.000	0.000	0.000	0.000
100	A	103	LYS	1	0.912	0.971	35.579	-0.205	-0.205	0.000	0.000	0.000	0.000
101	A	104	GLU	-1	-0.838	-0.897	38.610	0.111	0.111	0.000	0.000	0.000	0.000
102	A	105	GLY	0	0.025	0.016	37.319	-0.014	-0.014	0.000	0.000	0.000	0.000
103	A	106	LYS	1	0.829	0.897	37.304	-0.100	-0.100	0.000	0.000	0.000	0.000
104	A	107	TYR	0	0.020	-0.033	29.830	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	108	ASN	0	-0.011	-0.016	31.863	0.023	0.023	0.000	0.000	0.000	0.000
106	A	109	LEU	0	-0.019	-0.017	32.941	-0.024	-0.024	0.000	0.000	0.000	0.000
107	A	110	CYS	0	-0.094	-0.036	31.854	0.013	0.013	0.000	0.000	0.000	0.000
108	A	111	PRO	0	0.021	0.004	32.522	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	112	ASP	-1	-0.872	-0.942	30.100	0.149	0.149	0.000	0.000	0.000	0.000
110	A	113	LEU	0	-0.101	-0.057	27.792	0.040	0.040	0.000	0.000	0.000	0.000
111	A	114	THR	0	0.022	0.034	23.101	-0.017	-0.017	0.000	0.000	0.000	0.000
112	A	115	PHE	0	-0.039	-0.044	23.773	0.029	0.029	0.000	0.000	0.000	0.000
113	A	116	CYS	0	-0.027	0.012	18.783	-0.038	-0.038	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.035	0.003	19.120	-0.064	-0.064	0.000	0.000	0.000	0.000
115	A	118	THR	0	-0.057	-0.012	20.690	-0.025	-0.025	0.000	0.000	0.000	0.000
116	A	119	PRO	0	0.003	0.020	22.898	0.045	0.045	0.000	0.000	0.000	0.000
117	A	120	PRO	0	-0.048	-0.046	23.289	0.015	0.015	0.000	0.000	0.000	0.000
118	A	121	ASP	-1	-0.867	-0.941	20.556	0.080	0.080	0.000	0.000	0.000	0.000
119	A	122	ASP	-1	-0.775	-0.873	14.956	-0.543	-0.543	0.000	0.000	0.000	0.000
120	A	123	GLY	0	-0.019	-0.018	17.075	0.147	0.147	0.000	0.000	0.000	0.000
121	A	124	ASN	0	-0.064	-0.036	14.098	-0.097	-0.097	0.000	0.000	0.000	0.000
122	A	125	LEU	0	-0.010	0.006	13.246	-0.049	-0.049	0.000	0.000	0.000	0.000
123	A	126	ALA	0	0.018	0.004	8.727	-0.489	-0.489	0.000	0.000	0.000	0.000
126	A	129	TYR	0	0.034	-0.007	8.176	-0.354	-0.354	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.018	-0.004	11.590	0.424	0.424	0.000	0.000	0.000	0.000
128	A	131	HIS	0	0.032	0.031	14.068	-0.228	-0.228	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.057	0.032	17.817	0.153	0.153	0.000	0.000	0.000	0.000
130	A	133	ALA	0	0.041	0.004	21.224	-0.065	-0.065	0.000	0.000	0.000	0.000
131	A	134	ASP	-1	-0.835	-0.892	22.161	0.496	0.496	0.000	0.000	0.000	0.000
132	A	135	PHE	0	0.006	0.010	23.333	-0.057	-0.057	0.000	0.000	0.000	0.000
133	A	136	CYS	0	-0.075	-0.024	19.580	-0.013	-0.013	0.000	0.000	0.000	0.000
134	A	137	HIS	0	0.022	-0.005	21.711	0.058	0.058	0.000	0.000	0.000	0.000
135	A	138	LYS	1	0.862	0.910	22.421	-0.633	-0.633	0.000	0.000	0.000	0.000
136	A	139	LEU	0	-0.015	-0.005	20.534	-0.048	-0.048	0.000	0.000	0.000	0.000
137	A	140	PRO	0	0.004	-0.003	23.893	0.055	0.055	0.000	0.000	0.000	0.000
138	A	141	ASP	-1	-0.928	-0.958	24.144	0.213	0.213	0.000	0.000	0.000	0.000
139	A	142	ASN	0	-0.041	-0.029	25.145	-0.011	-0.011	0.000	0.000	0.000	0.000
140	A	143	VAL	0	0.002	0.034	24.527	-0.040	-0.040	0.000	0.000	0.000	0.000
141	A	144	SER	0	-0.029	-0.046	21.964	0.021	0.021	0.000	0.000	0.000	0.000
142	A	145	LEU	0	0.033	-0.006	15.922	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.894	-0.922	19.642	-0.582	-0.582	0.000	0.000	0.000	0.000
144	A	147	GLU	-1	-0.762	-0.852	20.942	-0.135	-0.135	0.000	0.000	0.000	0.000
145	A	148	GLY	0	0.019	0.000	21.716	0.016	0.016	0.000	0.000	0.000	0.000
146	A	149	ALA	0	-0.013	0.002	19.334	0.026	0.026	0.000	0.000	0.000	0.000
147	A	150	LEU	0	-0.026	-0.020	21.343	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	151	LEU	0	0.012	0.006	24.551	0.017	0.017	0.000	0.000	0.000	0.000
149	A	152	GLU	-1	-0.805	-0.842	23.843	-0.217	-0.217	0.000	0.000	0.000	0.000
150	A	153	PRO	0	0.026	0.003	25.802	0.019	0.019	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.003	-0.001	28.575	0.018	0.018	0.000	0.000	0.000	0.000
152	A	155	SER	0	0.019	-0.010	28.447	0.035	0.035	0.000	0.000	0.000	0.000
153	A	156	VAL	0	-0.010	0.008	30.008	0.017	0.017	0.000	0.000	0.000	0.000
154	A	157	GLY	0	-0.003	0.010	32.607	0.008	0.008	0.000	0.000	0.000	0.000
155	A	158	VAL	0	0.000	-0.008	33.732	0.011	0.011	0.000	0.000	0.000	0.000
156	A	159	HIS	0	-0.032	-0.023	34.346	0.005	0.005	0.000	0.000	0.000	0.000
157	A	160	ALA	0	-0.007	-0.016	36.280	0.007	0.007	0.000	0.000	0.000	0.000
158	A	161	CYS	0	-0.028	-0.012	38.507	0.003	0.003	0.000	0.000	0.000	0.000
159	A	162	ARG	1	0.850	0.911	35.785	-0.059	-0.059	0.000	0.000	0.000	0.000
160	A	163	ARG	1	0.864	0.927	39.242	0.026	0.026	0.000	0.000	0.000	0.000
161	A	164	ALA	0	-0.008	-0.009	42.027	0.001	0.001	0.000	0.000	0.000	0.000
162	A	165	GLY	0	-0.007	0.015	43.770	0.003	0.003	0.000	0.000	0.000	0.000
163	A	166	VAL	0	-0.052	-0.027	42.817	0.001	0.001	0.000	0.000	0.000	0.000
164	A	167	GLN	0	-0.066	-0.029	44.072	0.013	0.013	0.000	0.000	0.000	0.000
165	A	168	LEU	0	0.050	0.020	46.323	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	169	GLY	0	0.001	0.005	48.854	0.003	0.003	0.000	0.000	0.000	0.000
167	A	170	THR	0	-0.045	-0.014	46.976	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	171	THR	0	-0.022	-0.003	49.038	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	172	VAL	0	0.000	-0.011	43.340	0.001	0.001	0.000	0.000	0.000	0.000
170	A	173	LEU	0	-0.008	0.010	46.336	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	174	VAL	0	-0.013	-0.008	39.462	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	ILE	0	0.013	0.004	42.517	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	176	GLY	0	0.022	0.001	39.291	-0.009	-0.009	0.000	0.000	0.000	0.000
174	A	177	ALA	0	0.012	-0.002	38.015	0.008	0.008	0.000	0.000	0.000	0.000
175	A	178	GLY	0	0.008	0.005	34.186	-0.023	-0.023	0.000	0.000	0.000	0.000
176	A	179	PRO	0	0.022	0.003	29.454	0.028	0.028	0.000	0.000	0.000	0.000
177	A	180	ILE	0	0.055	0.016	30.126	0.019	0.019	0.000	0.000	0.000	0.000
178	A	181	GLY	0	0.057	0.037	33.300	0.028	0.028	0.000	0.000	0.000	0.000
179	A	182	LEU	0	-0.023	-0.017	33.127	0.020	0.020	0.000	0.000	0.000	0.000
180	A	183	VAL	0	0.009	0.000	30.590	0.019	0.019	0.000	0.000	0.000	0.000
181	A	184	SER	0	0.007	-0.006	33.993	0.031	0.031	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.058	-0.021	37.353	0.018	0.018	0.000	0.000	0.000	0.000
183	A	186	LEU	0	-0.030	-0.005	33.020	0.015	0.015	0.000	0.000	0.000	0.000
184	A	187	ALA	0	0.026	0.005	35.668	0.019	0.019	0.000	0.000	0.000	0.000
185	A	188	ALA	0	0.028	0.005	37.382	0.017	0.017	0.000	0.000	0.000	0.000
186	A	189	LYS	1	0.778	0.877	40.227	0.090	0.090	0.000	0.000	0.000	0.000
187	A	190	ALA	0	-0.014	-0.008	37.755	0.012	0.012	0.000	0.000	0.000	0.000
188	A	191	TYR	0	-0.039	-0.027	38.356	0.017	0.017	0.000	0.000	0.000	0.000
189	A	192	GLY	0	-0.012	-0.004	42.222	0.007	0.007	0.000	0.000	0.000	0.000
190	A	193	ALA	0	-0.008	0.002	44.528	0.001	0.001	0.000	0.000	0.000	0.000
191	A	194	PHE	0	0.001	0.005	46.088	-0.006	-0.006	0.000	0.000	0.000	0.000
192	A	195	VAL	0	-0.023	-0.025	42.449	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	196	VAL	0	0.044	0.024	45.900	-0.006	-0.006	0.000	0.000	0.000	0.000
194	A	197	CYS	0	-0.065	-0.017	41.102	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	198	THR	0	0.088	0.035	43.574	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	199	ALA	0	-0.016	-0.018	40.785	-0.011	-0.011	0.000	0.000	0.000	0.000
197	A	200	ARG	1	0.994	1.002	38.866	0.294	0.294	0.000	0.000	0.000	0.000
198	A	201	SER	0	-0.071	-0.041	38.621	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	202	PRO	0	0.074	0.021	40.895	0.003	0.003	0.000	0.000	0.000	0.000
200	A	203	ARG	1	0.996	1.013	33.209	0.379	0.379	0.000	0.000	0.000	0.000
201	A	204	ARG	1	0.860	0.929	33.682	0.388	0.388	0.000	0.000	0.000	0.000
202	A	205	LEU	0	-0.004	0.003	37.582	0.011	0.011	0.000	0.000	0.000	0.000
203	A	206	GLU	-1	-0.944	-0.957	39.668	-0.227	-0.227	0.000	0.000	0.000	0.000
204	A	207	VAL	0	0.001	-0.009	33.841	0.009	0.009	0.000	0.000	0.000	0.000
205	A	208	ALA	0	0.040	0.006	37.272	0.013	0.013	0.000	0.000	0.000	0.000
206	A	209	LYS	1	0.862	0.943	39.115	0.161	0.161	0.000	0.000	0.000	0.000
207	A	210	ASN	0	-0.043	-0.021	36.124	0.022	0.022	0.000	0.000	0.000	0.000
208	A	211	CYS	0	-0.100	-0.049	35.578	0.003	0.003	0.000	0.000	0.000	0.000
209	A	212	GLY	0	0.053	0.025	37.779	0.015	0.015	0.000	0.000	0.000	0.000
210	A	213	ALA	0	-0.017	-0.011	41.432	0.012	0.012	0.000	0.000	0.000	0.000
211	A	214	ASP	-1	-0.771	-0.847	43.316	-0.093	-0.093	0.000	0.000	0.000	0.000
212	A	215	VAL	0	-0.017	-0.011	47.029	-0.005	-0.005	0.000	0.000	0.000	0.000
213	A	216	THR	0	-0.024	-0.021	43.455	-0.004	-0.004	0.000	0.000	0.000	0.000
214	A	217	LEU	0	-0.002	0.010	46.124	0.001	0.001	0.000	0.000	0.000	0.000
215	A	218	VAL	0	0.031	0.010	45.382	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	219	VAL	0	0.016	0.008	45.996	0.010	0.010	0.000	0.000	0.000	0.000
217	A	220	ASP	-1	-0.813	-0.922	45.728	-0.255	-0.255	0.000	0.000	0.000	0.000
218	A	221	PRO	0	0.047	0.039	45.960	0.004	0.004	0.000	0.000	0.000	0.000
219	A	222	ALA	0	-0.065	-0.029	46.514	0.003	0.003	0.000	0.000	0.000	0.000
220	A	223	LYS	1	0.820	0.897	46.012	0.244	0.244	0.000	0.000	0.000	0.000
221	A	224	GLU	-1	-0.793	-0.850	51.076	-0.151	-0.151	0.000	0.000	0.000	0.000
222	A	225	GLU	-1	-0.869	-0.937	52.549	-0.145	-0.145	0.000	0.000	0.000	0.000
223	A	226	GLU	-1	-0.842	-0.957	51.688	-0.142	-0.142	0.000	0.000	0.000	0.000
224	A	227	SER	0	-0.004	0.004	53.986	0.003	0.003	0.000	0.000	0.000	0.000
225	A	228	SER	0	-0.003	-0.028	55.751	0.005	0.005	0.000	0.000	0.000	0.000
226	A	229	ILE	0	-0.008	-0.001	50.057	0.001	0.001	0.000	0.000	0.000	0.000
227	A	230	ILE	0	-0.015	-0.014	53.250	0.003	0.003	0.000	0.000	0.000	0.000
228	A	231	GLU	-1	-0.838	-0.925	54.734	-0.087	-0.087	0.000	0.000	0.000	0.000
229	A	232	ARG	1	0.767	0.858	50.318	0.161	0.161	0.000	0.000	0.000	0.000
230	A	233	ILE	0	-0.044	-0.033	49.770	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	234	ARG	1	0.894	0.955	52.948	0.087	0.087	0.000	0.000	0.000	0.000
232	A	235	SER	0	-0.017	-0.016	56.146	0.003	0.003	0.000	0.000	0.000	0.000
233	A	236	ALA	0	-0.036	-0.006	52.772	0.001	0.001	0.000	0.000	0.000	0.000
234	A	237	ILE	0	-0.080	-0.045	51.747	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	238	GLY	0	0.017	0.019	54.917	0.002	0.002	0.000	0.000	0.000	0.000
236	A	239	ASP	-1	-0.864	-0.933	56.665	-0.053	-0.053	0.000	0.000	0.000	0.000
237	A	240	LEU	0	-0.017	-0.016	54.675	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	241	PRO	0	0.005	0.006	49.435	0.007	0.007	0.000	0.000	0.000	0.000
239	A	242	ASN	0	0.058	0.028	50.403	-0.003	-0.003	0.000	0.000	0.000	0.000
240	A	243	VAL	0	0.013	0.013	44.743	0.004	0.004	0.000	0.000	0.000	0.000
241	A	244	THR	0	-0.004	-0.013	45.880	-0.009	-0.009	0.000	0.000	0.000	0.000
242	A	245	ILE	0	-0.003	-0.006	39.660	0.005	0.005	0.000	0.000	0.000	0.000
243	A	246	ASP	-1	-0.755	-0.844	41.346	-0.201	-0.201	0.000	0.000	0.000	0.000
244	A	247	CYS	0	-0.049	-0.012	36.694	0.003	0.003	0.000	0.000	0.000	0.000
245	A	248	SER	0	-0.093	-0.081	37.105	-0.025	-0.025	0.000	0.000	0.000	0.000
246	A	249	GLY	0	0.027	0.018	39.325	-0.015	-0.015	0.000	0.000	0.000	0.000
247	A	250	ASN	0	-0.026	-0.026	40.259	0.012	0.012	0.000	0.000	0.000	0.000
248	A	251	GLU	-1	-0.809	-0.906	43.299	-0.170	-0.170	0.000	0.000	0.000	0.000
249	A	252	LYS	1	1.005	1.018	46.758	0.198	0.198	0.000	0.000	0.000	0.000
250	A	253	CYS	0	-0.077	-0.025	43.199	0.006	0.006	0.000	0.000	0.000	0.000
251	A	254	ILE	0	0.029	0.020	43.341	0.011	0.011	0.000	0.000	0.000	0.000
252	A	255	THR	0	-0.008	-0.006	47.225	0.014	0.014	0.000	0.000	0.000	0.000
253	A	256	ILE	0	0.005	-0.002	48.748	0.008	0.008	0.000	0.000	0.000	0.000
254	A	257	GLY	0	0.025	0.004	48.313	0.008	0.008	0.000	0.000	0.000	0.000
255	A	258	ILE	0	-0.021	0.003	49.223	0.009	0.009	0.000	0.000	0.000	0.000
256	A	259	ASN	0	-0.033	-0.015	52.012	0.014	0.014	0.000	0.000	0.000	0.000
257	A	260	ILE	0	-0.033	-0.001	50.252	0.004	0.004	0.000	0.000	0.000	0.000
258	A	261	THR	0	0.001	-0.001	50.357	0.003	0.003	0.000	0.000	0.000	0.000
259	A	262	ARG	1	0.869	0.942	52.500	0.051	0.051	0.000	0.000	0.000	0.000
260	A	263	THR	0	0.035	-0.007	54.707	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	264	GLY	0	0.016	0.035	55.940	0.003	0.003	0.000	0.000	0.000	0.000
262	A	265	GLY	0	-0.010	0.018	52.269	0.004	0.004	0.000	0.000	0.000	0.000
263	A	266	THR	0	-0.048	-0.046	46.341	0.006	0.006	0.000	0.000	0.000	0.000
264	A	267	LEU	0	-0.002	0.009	45.607	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	268	MET	0	-0.022	-0.001	41.286	0.006	0.006	0.000	0.000	0.000	0.000
266	A	269	LEU	0	-0.032	-0.018	41.324	-0.014	-0.014	0.000	0.000	0.000	0.000
267	A	270	VAL	0	0.011	-0.023	35.156	0.009	0.009	0.000	0.000	0.000	0.000
268	A	271	GLY	0	-0.049	-0.028	35.799	-0.014	-0.014	0.000	0.000	0.000	0.000
269	A	272	MET	0	-0.031	0.007	31.421	-0.029	-0.029	0.000	0.000	0.000	0.000
270	A	273	GLY	0	0.032	0.013	36.586	-0.014	-0.014	0.000	0.000	0.000	0.000
271	A	274	SER	0	-0.038	-0.013	37.913	-0.005	-0.005	0.000	0.000	0.000	0.000
272	A	275	GLN	0	0.011	-0.002	38.477	-0.020	-0.020	0.000	0.000	0.000	0.000
273	A	276	MET	0	-0.020	-0.007	40.887	0.018	0.018	0.000	0.000	0.000	0.000
274	A	277	VAL	0	-0.026	-0.009	43.859	-0.011	-0.011	0.000	0.000	0.000	0.000
275	A	278	THR	0	-0.007	-0.001	46.598	0.013	0.013	0.000	0.000	0.000	0.000
276	A	279	VAL	0	0.003	-0.002	48.085	-0.003	-0.003	0.000	0.000	0.000	0.000
277	A	280	PRO	0	0.019	0.021	51.345	0.006	0.006	0.000	0.000	0.000	0.000
278	A	281	LEU	0	0.033	-0.004	50.142	0.005	0.005	0.000	0.000	0.000	0.000
279	A	282	VAL	0	0.012	0.012	54.158	0.006	0.006	0.000	0.000	0.000	0.000
280	A	283	ASN	0	-0.018	-0.027	56.323	0.008	0.008	0.000	0.000	0.000	0.000
281	A	284	ALA	0	0.003	0.010	53.137	0.002	0.002	0.000	0.000	0.000	0.000
282	A	285	CYS	0	-0.020	-0.010	55.089	0.007	0.007	0.000	0.000	0.000	0.000
283	A	286	ALA	0	-0.006	-0.007	57.319	0.005	0.005	0.000	0.000	0.000	0.000
284	A	287	ARG	1	0.767	0.873	55.423	0.069	0.069	0.000	0.000	0.000	0.000
285	A	288	GLU	-1	-0.886	-0.944	56.434	-0.019	-0.019	0.000	0.000	0.000	0.000
286	A	289	ILE	0	-0.089	-0.021	51.098	0.001	0.001	0.000	0.000	0.000	0.000
287	A	290	ASP	-1	-0.822	-0.905	49.203	-0.028	-0.028	0.000	0.000	0.000	0.000
288	A	291	ILE	0	-0.029	-0.027	45.981	-0.009	-0.009	0.000	0.000	0.000	0.000
289	A	292	LYS	1	0.853	0.926	43.772	0.030	0.030	0.000	0.000	0.000	0.000
290	A	293	SER	0	0.034	0.016	39.653	-0.005	-0.005	0.000	0.000	0.000	0.000
291	A	294	VAL	0	-0.028	0.002	35.607	0.021	0.021	0.000	0.000	0.000	0.000
292	A	295	PHE	0	0.009	0.009	31.664	-0.023	-0.023	0.000	0.000	0.000	0.000
293	A	296	ARG	1	0.907	0.973	27.480	0.146	0.146	0.000	0.000	0.000	0.000
294	A	297	TYR	0	0.025	-0.035	26.296	0.008	0.008	0.000	0.000	0.000	0.000
295	A	298	CYS	0	-0.104	-0.030	31.742	0.023	0.023	0.000	0.000	0.000	0.000
296	A	299	ASN	0	0.017	0.001	32.157	0.021	0.021	0.000	0.000	0.000	0.000
297	A	300	ASP	-1	-0.734	-0.849	32.039	0.033	0.033	0.000	0.000	0.000	0.000
298	A	301	TYR	0	0.064	0.027	23.340	-0.020	-0.020	0.000	0.000	0.000	0.000
299	A	302	PRO	0	-0.008	-0.007	29.164	-0.007	-0.007	0.000	0.000	0.000	0.000
300	A	303	ILE	0	0.007	0.013	30.780	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	304	ALA	0	0.019	0.003	29.565	-0.014	-0.014	0.000	0.000	0.000	0.000
302	A	305	LEU	0	-0.014	-0.009	26.204	-0.018	-0.018	0.000	0.000	0.000	0.000
303	A	306	GLU	-1	-0.864	-0.932	29.282	0.104	0.104	0.000	0.000	0.000	0.000
304	A	307	MET	0	-0.038	0.006	32.689	-0.021	-0.021	0.000	0.000	0.000	0.000
305	A	308	VAL	0	-0.010	0.005	27.999	-0.019	-0.019	0.000	0.000	0.000	0.000
306	A	309	ALA	0	-0.016	-0.010	29.884	-0.004	-0.004	0.000	0.000	0.000	0.000
307	A	310	SER	0	-0.021	-0.026	31.093	-0.002	-0.002	0.000	0.000	0.000	0.000
308	A	311	GLY	0	-0.018	-0.009	33.337	-0.006	-0.006	0.000	0.000	0.000	0.000
309	A	312	ARG	1	0.865	0.940	34.569	-0.052	-0.052	0.000	0.000	0.000	0.000
310	A	313	CYS	0	-0.012	0.000	32.980	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	314	ASN	0	0.052	0.025	31.561	-0.015	-0.015	0.000	0.000	0.000	0.000
312	A	315	VAL	0	0.087	0.031	27.509	-0.019	-0.019	0.000	0.000	0.000	0.000
313	A	316	LYS	1	0.896	0.930	26.565	0.149	0.149	0.000	0.000	0.000	0.000
314	A	317	GLN	0	-0.030	-0.006	27.825	-0.052	-0.052	0.000	0.000	0.000	0.000
315	A	318	LEU	0	-0.019	-0.012	28.615	-0.014	-0.014	0.000	0.000	0.000	0.000
316	A	319	VAL	0	-0.028	-0.010	23.072	-0.033	-0.033	0.000	0.000	0.000	0.000
317	A	320	THR	0	-0.031	-0.017	26.185	0.020	0.020	0.000	0.000	0.000	0.000
318	A	321	HIS	0	-0.009	0.007	23.495	-0.004	-0.004	0.000	0.000	0.000	0.000
319	A	322	SER	0	0.026	0.017	19.830	0.019	0.019	0.000	0.000	0.000	0.000
320	A	323	PHE	0	0.020	0.015	16.983	0.005	0.005	0.000	0.000	0.000	0.000
321	A	324	LYS	1	0.893	0.956	9.609	3.537	3.537	0.000	0.000	0.000	0.000
322	A	325	LEU	0	0.015	0.006	7.863	0.005	0.005	0.000	0.000	0.000	0.000
323	A	326	GLU	-1	-0.753	-0.867	8.797	-4.776	-4.776	0.000	0.000	0.000	0.000
324	A	327	GLN	0	-0.036	-0.011	11.809	0.173	0.173	0.000	0.000	0.000	0.000
325	A	328	THR	0	0.018	-0.011	13.452	0.366	0.366	0.000	0.000	0.000	0.000
326	A	329	VAL	0	0.018	0.009	16.035	0.220	0.220	0.000	0.000	0.000	0.000
327	A	330	ASP	-1	-0.867	-0.935	18.436	-1.533	-1.533	0.000	0.000	0.000	0.000
328	A	331	ALA	0	-0.024	-0.010	18.669	0.171	0.171	0.000	0.000	0.000	0.000
329	A	332	PHE	0	0.037	-0.005	18.320	0.146	0.146	0.000	0.000	0.000	0.000
330	A	333	GLU	-1	-0.816	-0.870	22.047	-0.730	-0.730	0.000	0.000	0.000	0.000
331	A	334	ALA	0	-0.037	-0.014	23.787	0.101	0.101	0.000	0.000	0.000	0.000
332	A	335	ALA	0	-0.015	-0.019	24.031	0.087	0.087	0.000	0.000	0.000	0.000
333	A	336	ARG	1	0.789	0.873	25.861	0.808	0.808	0.000	0.000	0.000	0.000
334	A	337	LYS	1	0.929	0.974	27.931	0.688	0.688	0.000	0.000	0.000	0.000
335	A	338	LYS	1	0.945	0.979	29.358	0.462	0.462	0.000	0.000	0.000	0.000
336	A	339	ALA	0	0.055	0.019	31.136	0.048	0.048	0.000	0.000	0.000	0.000
337	A	340	ASP	-1	-0.791	-0.892	33.172	-0.358	-0.358	0.000	0.000	0.000	0.000
338	A	341	ASN	0	-0.075	-0.043	30.692	0.018	0.018	0.000	0.000	0.000	0.000
339	A	342	THR	0	-0.037	-0.007	27.838	-0.036	-0.036	0.000	0.000	0.000	0.000
340	A	343	ILE	0	-0.032	-0.018	29.077	0.040	0.040	0.000	0.000	0.000	0.000
341	A	344	LYS	1	0.742	0.843	23.780	0.508	0.508	0.000	0.000	0.000	0.000
342	A	345	VAL	0	-0.002	0.013	21.038	-0.008	-0.008	0.000	0.000	0.000	0.000
343	A	346	MET	0	0.005	0.007	18.999	0.013	0.013	0.000	0.000	0.000	0.000
344	A	347	ILE	0	0.005	0.008	13.952	-0.091	-0.091	0.000	0.000	0.000	0.000
345	A	348	SER	0	-0.027	-0.023	14.296	0.102	0.102	0.000	0.000	0.000	0.000
346	A	349	CYS	0	-0.026	-0.020	9.979	-0.395	-0.395	0.000	0.000	0.000	0.000
347	A	350	ARG	1	0.925	0.970	8.623	-0.248	-0.248	0.000	0.000	0.000	0.000

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