FMO DATABASE

FMODB ID: 3MMGL

Calculation Name: 2PPQ-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2PPQ

Chain ID: A

ChEMBL ID:

UniProt ID: Q8UHA8

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	316
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4785686.380777
FMO2-HF: Nuclear repulsion	4661957.952065
FMO2-HF: Total energy	-123728.428712
FMO2-MP2: Total energy	-124093.272992

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-256.968	-243.819	16.867	-13.189	-16.827	-0.13

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.769 / q_NPA : 0.896

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

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

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

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

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	7	ILE	0	-0.027	-0.005	3.274	2.628	5.172	-0.002	-1.192	-1.351	-0.003
28	A	32	GLU	-1	-0.882	-0.946	2.289	-132.135	-129.790	8.682	-6.063	-4.965	-0.073
33	A	37	SER	0	-0.001	-0.016	2.615	-18.067	-16.533	1.653	-1.235	-1.951	-0.008
34	A	38	ASN	0	-0.002	0.015	4.345	6.785	6.897	-0.001	-0.018	-0.093	0.000
35	A	39	PHE	0	0.018	0.005	2.540	-2.263	-1.516	0.521	-0.289	-0.979	0.001
48	A	52	LEU	0	-0.001	-0.005	2.477	0.685	0.622	1.963	-0.376	-1.524	-0.002
49	A	53	TYR	0	0.026	-0.003	4.985	-3.230	-3.169	-0.001	-0.001	-0.058	0.000
50	A	54	GLU	-1	-0.831	-0.903	2.329	-76.649	-73.485	3.340	-2.821	-3.683	-0.042
91	A	95	SER	0	-0.012	-0.005	3.195	-9.531	-8.704	0.022	-0.409	-0.439	-0.004
92	A	96	GLY	0	-0.001	0.002	5.022	-2.341	-2.277	-0.001	0.000	-0.063	0.000
93	A	97	ARG	1	0.802	0.887	2.729	51.745	53.559	0.691	-0.785	-1.721	0.001
4	A	8	THR	0	-0.001	-0.012	5.560	2.937	2.937	0.000	0.000	0.000	0.000
5	A	9	GLU	-1	-0.866	-0.948	9.380	-21.376	-21.376	0.000	0.000	0.000	0.000
6	A	10	ASP	-1	-0.887	-0.941	12.010	-16.325	-16.325	0.000	0.000	0.000	0.000
7	A	11	GLU	-1	-0.875	-0.909	8.327	-27.876	-27.876	0.000	0.000	0.000	0.000
8	A	12	LEU	0	0.025	0.018	8.525	0.764	0.764	0.000	0.000	0.000	0.000
9	A	13	ARG	1	0.874	0.920	10.665	18.616	18.616	0.000	0.000	0.000	0.000
10	A	14	ASN	0	0.009	0.000	14.008	1.558	1.558	0.000	0.000	0.000	0.000
11	A	15	PHE	0	0.026	0.027	10.778	0.852	0.852	0.000	0.000	0.000	0.000
12	A	16	LEU	0	0.025	-0.001	12.817	0.679	0.679	0.000	0.000	0.000	0.000
13	A	17	THR	0	-0.084	-0.043	15.180	1.123	1.123	0.000	0.000	0.000	0.000
14	A	18	GLN	0	0.038	0.035	14.649	0.507	0.507	0.000	0.000	0.000	0.000
15	A	19	TYR	0	0.010	0.013	12.922	0.429	0.429	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.961	-0.976	18.951	-11.823	-11.823	0.000	0.000	0.000	0.000
17	A	21	VAL	0	-0.008	-0.004	16.716	-0.169	-0.169	0.000	0.000	0.000	0.000
18	A	22	GLY	0	0.015	0.009	20.142	0.461	0.461	0.000	0.000	0.000	0.000
19	A	23	SER	0	-0.010	-0.019	18.790	-0.518	-0.518	0.000	0.000	0.000	0.000
20	A	24	LEU	0	0.023	0.014	12.709	0.208	0.208	0.000	0.000	0.000	0.000
21	A	25	THR	0	-0.044	-0.027	16.684	0.211	0.211	0.000	0.000	0.000	0.000
22	A	26	SER	0	-0.016	-0.013	14.853	0.031	0.031	0.000	0.000	0.000	0.000
23	A	27	TYR	0	-0.007	-0.005	7.536	2.243	2.243	0.000	0.000	0.000	0.000
24	A	28	LYS	1	0.910	0.957	10.344	21.911	21.911	0.000	0.000	0.000	0.000
25	A	29	GLY	0	0.067	0.046	6.344	-0.772	-0.772	0.000	0.000	0.000	0.000
26	A	30	ILE	0	-0.081	-0.044	7.114	3.919	3.919	0.000	0.000	0.000	0.000
27	A	31	ALA	0	0.019	0.000	7.491	2.198	2.198	0.000	0.000	0.000	0.000
29	A	33	GLY	0	0.006	-0.002	5.877	5.547	5.547	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.050	-0.016	7.054	-2.584	-2.584	0.000	0.000	0.000	0.000
31	A	35	GLU	-1	-0.819	-0.907	9.380	-24.254	-24.254	0.000	0.000	0.000	0.000
32	A	36	ASN	0	0.031	0.016	6.678	-0.051	-0.051	0.000	0.000	0.000	0.000
36	A	40	LEU	0	-0.011	0.017	7.744	2.609	2.609	0.000	0.000	0.000	0.000
37	A	41	LEU	0	0.025	-0.001	9.554	-0.488	-0.488	0.000	0.000	0.000	0.000
38	A	42	HIS	0	-0.069	-0.040	13.196	1.577	1.577	0.000	0.000	0.000	0.000
39	A	43	THR	0	0.049	0.009	16.412	-0.193	-0.193	0.000	0.000	0.000	0.000
40	A	44	THR	0	-0.057	-0.031	18.813	0.267	0.267	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.856	0.926	21.469	13.030	13.030	0.000	0.000	0.000	0.000
42	A	46	ASP	-1	-0.792	-0.871	20.829	-12.669	-12.669	0.000	0.000	0.000	0.000
43	A	47	PRO	0	-0.045	-0.008	17.645	-0.669	-0.669	0.000	0.000	0.000	0.000
44	A	48	LEU	0	0.005	-0.012	14.487	0.446	0.446	0.000	0.000	0.000	0.000
45	A	49	ILE	0	0.005	0.003	10.540	-1.065	-1.065	0.000	0.000	0.000	0.000
46	A	50	LEU	0	-0.016	0.010	6.491	1.376	1.376	0.000	0.000	0.000	0.000
47	A	51	THR	0	0.027	0.001	7.299	-2.429	-2.429	0.000	0.000	0.000	0.000
51	A	55	LYS	1	0.835	0.921	5.863	37.949	37.949	0.000	0.000	0.000	0.000
52	A	56	ARG	1	0.802	0.886	9.499	24.533	24.533	0.000	0.000	0.000	0.000
53	A	57	VAL	0	0.046	0.013	9.963	-0.058	-0.058	0.000	0.000	0.000	0.000
54	A	58	GLU	-1	-0.855	-0.896	12.546	-19.677	-19.677	0.000	0.000	0.000	0.000
55	A	59	LYS	1	0.947	0.958	16.208	13.901	13.901	0.000	0.000	0.000	0.000
56	A	60	ASN	0	-0.012	-0.017	18.550	0.280	0.280	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.802	-0.894	17.019	-14.981	-14.981	0.000	0.000	0.000	0.000
58	A	62	LEU	0	0.071	0.040	11.660	0.097	0.097	0.000	0.000	0.000	0.000
59	A	63	PRO	0	-0.024	-0.016	16.279	0.213	0.213	0.000	0.000	0.000	0.000
60	A	64	PHE	0	-0.012	0.005	19.564	0.450	0.450	0.000	0.000	0.000	0.000
61	A	65	PHE	0	0.008	-0.006	15.247	0.131	0.131	0.000	0.000	0.000	0.000
62	A	66	LEU	0	0.036	0.015	13.888	0.270	0.270	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.038	0.021	18.027	0.476	0.476	0.000	0.000	0.000	0.000
64	A	68	LEU	0	-0.007	0.002	21.371	0.537	0.537	0.000	0.000	0.000	0.000
65	A	69	MET	0	-0.021	-0.010	15.434	0.260	0.260	0.000	0.000	0.000	0.000
66	A	70	GLN	0	-0.014	-0.016	20.459	-0.061	-0.061	0.000	0.000	0.000	0.000
67	A	71	HIS	0	-0.065	-0.019	22.787	0.311	0.311	0.000	0.000	0.000	0.000
68	A	72	LEU	0	0.000	-0.008	23.379	0.456	0.456	0.000	0.000	0.000	0.000
69	A	73	ALA	0	0.018	0.020	23.336	0.384	0.384	0.000	0.000	0.000	0.000
70	A	74	ALA	0	-0.052	-0.026	25.429	0.397	0.397	0.000	0.000	0.000	0.000
71	A	75	LYS	1	0.825	0.916	28.042	10.026	10.026	0.000	0.000	0.000	0.000
72	A	76	GLY	0	-0.016	-0.001	29.148	0.259	0.259	0.000	0.000	0.000	0.000
73	A	77	LEU	0	-0.026	-0.005	24.968	0.071	0.071	0.000	0.000	0.000	0.000
74	A	78	SER	0	-0.032	-0.033	24.827	-0.375	-0.375	0.000	0.000	0.000	0.000
75	A	79	CYS	0	-0.006	-0.007	21.212	-0.081	-0.081	0.000	0.000	0.000	0.000
76	A	80	PRO	0	-0.022	-0.004	16.857	0.256	0.256	0.000	0.000	0.000	0.000
77	A	81	LEU	0	0.048	0.027	18.895	0.014	0.014	0.000	0.000	0.000	0.000
78	A	82	PRO	0	-0.005	-0.010	16.302	-0.579	-0.579	0.000	0.000	0.000	0.000
79	A	83	LEU	0	-0.041	-0.012	16.622	0.963	0.963	0.000	0.000	0.000	0.000
80	A	84	PRO	0	-0.002	0.003	17.734	-0.442	-0.442	0.000	0.000	0.000	0.000
81	A	85	ARG	1	0.808	0.880	14.928	16.632	16.632	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.824	0.892	19.731	13.714	13.714	0.000	0.000	0.000	0.000
83	A	87	ASP	-1	-0.846	-0.902	19.276	-14.233	-14.233	0.000	0.000	0.000	0.000
84	A	88	GLY	0	-0.022	-0.002	22.272	0.353	0.353	0.000	0.000	0.000	0.000
85	A	89	GLU	-1	-0.948	-0.965	18.189	-13.696	-13.696	0.000	0.000	0.000	0.000
86	A	90	LEU	0	-0.042	-0.022	16.682	-0.142	-0.142	0.000	0.000	0.000	0.000
87	A	91	LEU	0	-0.044	-0.022	11.931	-0.905	-0.905	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.043	0.022	12.469	1.105	1.105	0.000	0.000	0.000	0.000
89	A	93	GLU	-1	-0.959	-0.991	9.166	-23.200	-23.200	0.000	0.000	0.000	0.000
90	A	94	LEU	0	0.001	-0.005	5.964	0.781	0.781	0.000	0.000	0.000	0.000
94	A	98	PRO	0	0.033	0.014	6.919	0.629	0.629	0.000	0.000	0.000	0.000
95	A	99	ALA	0	-0.007	-0.008	6.984	-3.510	-3.510	0.000	0.000	0.000	0.000
96	A	100	ALA	0	0.027	0.016	8.593	2.506	2.506	0.000	0.000	0.000	0.000
97	A	101	LEU	0	-0.020	0.002	10.709	-1.778	-1.778	0.000	0.000	0.000	0.000
98	A	102	ILE	0	0.007	0.000	12.395	1.251	1.251	0.000	0.000	0.000	0.000
99	A	103	SER	0	0.017	0.013	15.045	-0.228	-0.228	0.000	0.000	0.000	0.000
100	A	104	PHE	0	-0.014	-0.011	15.558	-0.540	-0.540	0.000	0.000	0.000	0.000
101	A	105	LEU	0	0.022	0.015	17.607	0.848	0.848	0.000	0.000	0.000	0.000
102	A	106	GLU	-1	-0.917	-0.954	19.551	-13.037	-13.037	0.000	0.000	0.000	0.000
103	A	107	GLY	0	0.012	0.022	22.234	0.259	0.259	0.000	0.000	0.000	0.000
104	A	108	MET	0	-0.081	-0.041	20.533	-0.743	-0.743	0.000	0.000	0.000	0.000
105	A	109	TRP	0	0.068	0.057	16.269	1.023	1.023	0.000	0.000	0.000	0.000
106	A	110	LEU	0	0.031	0.032	21.172	-0.067	-0.067	0.000	0.000	0.000	0.000
107	A	111	ARG	1	0.884	0.936	17.688	16.500	16.500	0.000	0.000	0.000	0.000
108	A	112	LYS	1	0.875	0.926	23.945	11.528	11.528	0.000	0.000	0.000	0.000
109	A	113	PRO	0	0.032	0.051	26.427	0.260	0.260	0.000	0.000	0.000	0.000
110	A	114	GLU	-1	-0.885	-0.966	29.061	-9.289	-9.289	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.021	-0.003	32.614	-0.142	-0.142	0.000	0.000	0.000	0.000
112	A	116	LYS	1	0.838	0.914	34.014	9.307	9.307	0.000	0.000	0.000	0.000
113	A	117	HIS	0	0.057	0.017	29.492	-0.108	-0.108	0.000	0.000	0.000	0.000
114	A	118	CYS	0	-0.013	-0.006	30.919	-0.257	-0.257	0.000	0.000	0.000	0.000
115	A	119	ARG	1	0.851	0.926	32.031	8.265	8.265	0.000	0.000	0.000	0.000
116	A	120	GLU	-1	-0.779	-0.876	31.051	-9.233	-9.233	0.000	0.000	0.000	0.000
117	A	121	VAL	0	0.031	0.012	27.251	-0.129	-0.129	0.000	0.000	0.000	0.000
118	A	122	GLY	0	-0.002	0.008	29.612	-0.095	-0.095	0.000	0.000	0.000	0.000
119	A	123	LYS	1	0.811	0.888	32.590	8.965	8.965	0.000	0.000	0.000	0.000
120	A	124	ALA	0	0.023	0.008	28.004	0.041	0.041	0.000	0.000	0.000	0.000
121	A	125	LEU	0	-0.013	-0.004	27.361	-0.180	-0.180	0.000	0.000	0.000	0.000
122	A	126	ALA	0	0.019	0.012	29.532	-0.008	-0.008	0.000	0.000	0.000	0.000
123	A	127	ALA	0	0.007	-0.005	30.899	0.119	0.119	0.000	0.000	0.000	0.000
124	A	128	MET	0	-0.043	0.001	25.548	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	129	HIS	0	0.008	-0.003	28.706	0.363	0.363	0.000	0.000	0.000	0.000
126	A	130	LEU	0	-0.003	0.011	30.839	0.094	0.094	0.000	0.000	0.000	0.000
127	A	131	ALA	0	-0.006	0.004	29.379	0.139	0.139	0.000	0.000	0.000	0.000
128	A	132	SER	0	-0.069	-0.059	28.212	-0.053	-0.053	0.000	0.000	0.000	0.000
129	A	133	GLU	-1	-0.929	-0.959	29.434	-8.545	-8.545	0.000	0.000	0.000	0.000
130	A	134	GLY	0	0.022	0.010	32.331	-0.041	-0.041	0.000	0.000	0.000	0.000
131	A	135	PHE	0	-0.013	0.012	23.338	-0.086	-0.086	0.000	0.000	0.000	0.000
132	A	136	GLU	-1	-0.835	-0.937	29.276	-9.374	-9.374	0.000	0.000	0.000	0.000
133	A	137	ILE	0	-0.050	-0.008	23.545	0.104	0.104	0.000	0.000	0.000	0.000
134	A	138	LYS	1	0.803	0.895	26.856	9.923	9.923	0.000	0.000	0.000	0.000
135	A	139	ARG	1	0.833	0.909	19.459	14.839	14.839	0.000	0.000	0.000	0.000
136	A	140	PRO	0	0.010	0.004	25.043	0.037	0.037	0.000	0.000	0.000	0.000
137	A	141	ASN	0	0.029	-0.005	24.876	-1.028	-1.028	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.017	-0.010	22.153	0.334	0.334	0.000	0.000	0.000	0.000
139	A	143	LEU	0	-0.030	-0.017	20.717	-0.097	-0.097	0.000	0.000	0.000	0.000
140	A	144	SER	0	0.037	0.023	25.123	0.272	0.272	0.000	0.000	0.000	0.000
141	A	145	VAL	0	0.035	0.010	28.786	-0.174	-0.174	0.000	0.000	0.000	0.000
142	A	146	ASP	-1	-0.854	-0.927	30.230	-9.707	-9.707	0.000	0.000	0.000	0.000
143	A	147	GLY	0	0.016	0.010	26.409	-0.104	-0.104	0.000	0.000	0.000	0.000
144	A	148	TRP	0	-0.027	-0.030	26.733	-0.077	-0.077	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.917	0.955	28.731	9.285	9.285	0.000	0.000	0.000	0.000
146	A	150	VAL	0	-0.006	0.007	25.198	-0.070	-0.070	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.026	-0.025	22.117	-0.277	-0.277	0.000	0.000	0.000	0.000
148	A	152	TRP	0	-0.016	-0.001	26.031	-0.299	-0.299	0.000	0.000	0.000	0.000
149	A	153	ASP	-1	-0.856	-0.930	29.367	-9.807	-9.807	0.000	0.000	0.000	0.000
150	A	154	LYS	1	0.824	0.917	21.916	13.694	13.694	0.000	0.000	0.000	0.000
151	A	155	SER	0	-0.037	-0.039	26.079	-0.515	-0.515	0.000	0.000	0.000	0.000
152	A	156	GLU	-1	-0.832	-0.881	27.917	-8.945	-8.945	0.000	0.000	0.000	0.000
153	A	157	GLU	-1	-0.857	-0.932	31.762	-8.803	-8.803	0.000	0.000	0.000	0.000
154	A	158	ARG	1	0.742	0.825	24.366	12.112	12.112	0.000	0.000	0.000	0.000
155	A	159	ALA	0	0.033	0.030	29.816	-0.181	-0.181	0.000	0.000	0.000	0.000
156	A	160	ASP	-1	-0.852	-0.945	30.841	-8.874	-8.874	0.000	0.000	0.000	0.000
157	A	161	GLU	-1	-0.877	-0.895	27.999	-11.055	-11.055	0.000	0.000	0.000	0.000
158	A	162	VAL	0	-0.088	-0.033	27.196	-0.209	-0.209	0.000	0.000	0.000	0.000
159	A	163	GLU	-1	-0.833	-0.931	29.866	-9.182	-9.182	0.000	0.000	0.000	0.000
160	A	164	LYS	1	0.937	0.969	33.429	8.144	8.144	0.000	0.000	0.000	0.000
161	A	165	GLY	0	-0.008	-0.008	36.632	0.164	0.164	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.014	0.005	30.556	0.070	0.070	0.000	0.000	0.000	0.000
163	A	167	ARG	1	0.824	0.887	34.738	8.596	8.596	0.000	0.000	0.000	0.000
164	A	168	GLU	-1	-0.851	-0.943	35.632	-8.064	-8.064	0.000	0.000	0.000	0.000
165	A	169	GLU	-1	-0.848	-0.880	36.580	-8.534	-8.534	0.000	0.000	0.000	0.000
166	A	170	ILE	0	-0.009	-0.011	31.997	0.040	0.040	0.000	0.000	0.000	0.000
167	A	171	ARG	1	0.844	0.930	35.299	8.370	8.370	0.000	0.000	0.000	0.000
168	A	172	PRO	0	0.038	0.009	37.388	0.019	0.019	0.000	0.000	0.000	0.000
169	A	173	GLU	-1	-0.759	-0.835	35.802	-8.387	-8.387	0.000	0.000	0.000	0.000
170	A	174	ILE	0	-0.012	-0.008	31.799	-0.058	-0.058	0.000	0.000	0.000	0.000
171	A	175	ASP	-1	-0.909	-0.946	35.635	-8.245	-8.245	0.000	0.000	0.000	0.000
172	A	176	TYR	0	-0.035	-0.022	38.976	0.075	0.075	0.000	0.000	0.000	0.000
173	A	177	LEU	0	-0.003	-0.016	34.195	0.067	0.067	0.000	0.000	0.000	0.000
174	A	178	ALA	0	-0.041	-0.029	36.121	-0.026	-0.026	0.000	0.000	0.000	0.000
175	A	179	ALA	0	-0.065	-0.021	37.489	0.073	0.073	0.000	0.000	0.000	0.000
176	A	180	HIS	0	-0.075	-0.039	40.249	0.353	0.353	0.000	0.000	0.000	0.000
177	A	181	TRP	0	-0.018	0.015	32.533	0.009	0.009	0.000	0.000	0.000	0.000
178	A	182	PRO	0	0.011	0.001	37.061	0.142	0.142	0.000	0.000	0.000	0.000
179	A	183	LYS	1	0.958	0.980	37.451	7.524	7.524	0.000	0.000	0.000	0.000
180	A	184	ASP	-1	-0.936	-0.968	38.666	-7.675	-7.675	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.014	-0.007	38.085	0.138	0.138	0.000	0.000	0.000	0.000
182	A	186	PRO	0	-0.010	-0.012	37.376	-0.123	-0.123	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.021	0.025	33.404	-0.233	-0.233	0.000	0.000	0.000	0.000
184	A	188	GLY	0	0.017	0.003	31.845	0.237	0.237	0.000	0.000	0.000	0.000
185	A	189	VAL	0	-0.049	-0.013	25.219	-0.175	-0.175	0.000	0.000	0.000	0.000
186	A	190	ILE	0	-0.038	-0.007	25.853	0.188	0.188	0.000	0.000	0.000	0.000
187	A	191	HIS	0	-0.010	-0.031	19.630	0.163	0.163	0.000	0.000	0.000	0.000
188	A	192	ALA	0	-0.021	-0.031	21.989	-0.577	-0.577	0.000	0.000	0.000	0.000
189	A	193	ASP	-1	-0.890	-0.963	18.459	-17.057	-17.057	0.000	0.000	0.000	0.000
190	A	194	LEU	0	0.039	0.040	20.802	-0.646	-0.646	0.000	0.000	0.000	0.000
191	A	195	PHE	0	-0.023	-0.007	20.366	0.880	0.880	0.000	0.000	0.000	0.000
192	A	196	GLN	0	-0.091	-0.067	22.119	0.071	0.071	0.000	0.000	0.000	0.000
193	A	197	ASP	-1	-0.914	-0.979	16.915	-17.710	-17.710	0.000	0.000	0.000	0.000
194	A	198	ASN	0	0.006	0.003	16.991	-1.261	-1.261	0.000	0.000	0.000	0.000
195	A	199	VAL	0	-0.002	-0.004	19.253	0.491	0.491	0.000	0.000	0.000	0.000
196	A	200	PHE	0	-0.059	-0.025	16.322	-0.373	-0.373	0.000	0.000	0.000	0.000
197	A	201	PHE	0	0.024	0.005	22.435	0.590	0.590	0.000	0.000	0.000	0.000
198	A	202	LEU	0	0.037	0.016	25.213	-0.449	-0.449	0.000	0.000	0.000	0.000
199	A	203	GLY	0	-0.016	-0.004	27.595	0.473	0.473	0.000	0.000	0.000	0.000
200	A	204	ASP	-1	-0.835	-0.911	29.424	-9.841	-9.841	0.000	0.000	0.000	0.000
201	A	205	GLU	-1	-0.903	-0.943	30.728	-9.393	-9.393	0.000	0.000	0.000	0.000
202	A	206	LEU	0	-0.057	-0.022	26.091	-0.408	-0.408	0.000	0.000	0.000	0.000
203	A	207	SER	0	-0.015	-0.042	23.676	0.195	0.195	0.000	0.000	0.000	0.000
204	A	208	GLY	0	0.041	0.026	22.954	-0.048	-0.048	0.000	0.000	0.000	0.000
205	A	209	LEU	0	-0.058	-0.010	22.099	-0.163	-0.163	0.000	0.000	0.000	0.000
206	A	210	ILE	0	0.027	0.002	15.201	-0.018	-0.018	0.000	0.000	0.000	0.000
207	A	211	ASP	-1	-0.884	-0.939	13.551	-21.965	-21.965	0.000	0.000	0.000	0.000
208	A	212	PHE	0	0.008	-0.009	16.130	0.445	0.445	0.000	0.000	0.000	0.000
209	A	213	TYR	0	0.012	0.007	12.365	0.652	0.652	0.000	0.000	0.000	0.000
210	A	214	PHE	0	0.002	0.001	16.182	0.019	0.019	0.000	0.000	0.000	0.000
211	A	215	ALA	0	0.013	0.034	19.191	0.802	0.802	0.000	0.000	0.000	0.000
212	A	216	CYS	0	-0.080	-0.036	21.636	-0.082	-0.082	0.000	0.000	0.000	0.000
213	A	217	ASN	0	-0.023	-0.020	24.445	0.136	0.136	0.000	0.000	0.000	0.000
214	A	218	ASP	-1	-0.762	-0.871	28.200	-10.575	-10.575	0.000	0.000	0.000	0.000
215	A	219	LEU	0	-0.011	-0.015	30.320	0.096	0.096	0.000	0.000	0.000	0.000
216	A	220	LEU	0	0.014	0.005	31.305	-0.282	-0.282	0.000	0.000	0.000	0.000
217	A	221	ALA	0	0.039	0.009	32.258	-0.211	-0.211	0.000	0.000	0.000	0.000
218	A	222	TYR	0	0.003	0.010	27.606	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	223	ASP	-1	-0.655	-0.811	26.556	-12.355	-12.355	0.000	0.000	0.000	0.000
220	A	224	VAL	0	0.011	0.017	29.214	-0.223	-0.223	0.000	0.000	0.000	0.000
221	A	225	SER	0	-0.033	-0.018	31.489	-0.067	-0.067	0.000	0.000	0.000	0.000
222	A	226	ILE	0	-0.013	0.003	25.301	-0.075	-0.075	0.000	0.000	0.000	0.000
223	A	227	CYS	0	-0.028	-0.008	27.736	-0.297	-0.297	0.000	0.000	0.000	0.000
224	A	228	LEU	0	-0.004	-0.010	28.727	-0.053	-0.053	0.000	0.000	0.000	0.000
225	A	229	ASN	0	-0.014	-0.021	28.503	0.151	0.151	0.000	0.000	0.000	0.000
226	A	230	ALA	0	-0.039	0.003	25.146	-0.123	-0.123	0.000	0.000	0.000	0.000
227	A	231	TRP	0	-0.047	-0.041	24.406	0.071	0.071	0.000	0.000	0.000	0.000
228	A	232	CYS	0	-0.078	-0.011	28.748	0.247	0.247	0.000	0.000	0.000	0.000
229	A	233	PHE	0	0.010	0.011	30.477	0.371	0.371	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-0.816	-0.873	30.588	-10.225	-10.225	0.000	0.000	0.000	0.000
231	A	235	LYS	1	0.910	0.928	24.227	12.713	12.713	0.000	0.000	0.000	0.000
232	A	236	ASP	-1	-0.883	-0.932	29.981	-9.522	-9.522	0.000	0.000	0.000	0.000
233	A	237	GLY	0	-0.028	-0.010	32.166	0.102	0.102	0.000	0.000	0.000	0.000
234	A	238	ALA	0	-0.013	0.002	33.007	0.183	0.183	0.000	0.000	0.000	0.000
235	A	239	TYR	0	-0.032	-0.024	34.729	-0.319	-0.319	0.000	0.000	0.000	0.000
236	A	240	ASN	0	-0.051	-0.041	35.075	0.500	0.500	0.000	0.000	0.000	0.000
237	A	241	VAL	0	0.079	0.030	36.801	-0.142	-0.142	0.000	0.000	0.000	0.000
238	A	242	THR	0	-0.026	-0.004	38.332	0.127	0.127	0.000	0.000	0.000	0.000
239	A	243	LYS	1	0.816	0.894	30.970	10.243	10.243	0.000	0.000	0.000	0.000
240	A	244	GLY	0	0.054	0.028	35.357	-0.142	-0.142	0.000	0.000	0.000	0.000
241	A	245	LYS	1	0.892	0.934	36.644	7.447	7.447	0.000	0.000	0.000	0.000
242	A	246	ALA	0	-0.044	-0.017	36.180	0.056	0.056	0.000	0.000	0.000	0.000
243	A	247	LEU	0	0.015	0.009	31.232	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	248	LEU	0	0.018	0.005	34.837	-0.043	-0.043	0.000	0.000	0.000	0.000
245	A	249	GLU	-1	-0.757	-0.855	37.560	-7.617	-7.617	0.000	0.000	0.000	0.000
246	A	250	GLY	0	-0.030	-0.011	35.844	0.104	0.104	0.000	0.000	0.000	0.000
247	A	251	TYR	0	-0.011	-0.005	32.391	0.114	0.114	0.000	0.000	0.000	0.000
248	A	252	GLN	0	0.040	0.019	35.967	-0.081	-0.081	0.000	0.000	0.000	0.000
249	A	253	SER	0	-0.131	-0.070	37.944	0.140	0.140	0.000	0.000	0.000	0.000
250	A	254	VAL	0	-0.036	-0.012	34.732	0.081	0.081	0.000	0.000	0.000	0.000
251	A	255	ARG	1	0.838	0.881	35.790	8.732	8.732	0.000	0.000	0.000	0.000
252	A	256	PRO	0	-0.038	-0.012	38.245	-0.074	-0.074	0.000	0.000	0.000	0.000
253	A	257	LEU	0	-0.049	-0.017	36.486	-0.033	-0.033	0.000	0.000	0.000	0.000
254	A	258	SER	0	-0.029	-0.048	40.450	0.238	0.238	0.000	0.000	0.000	0.000
255	A	259	GLU	-1	-0.867	-0.949	42.974	-6.916	-6.916	0.000	0.000	0.000	0.000
256	A	260	ALA	0	0.028	0.013	43.748	-0.050	-0.050	0.000	0.000	0.000	0.000
257	A	261	GLU	-1	-0.770	-0.854	37.834	-8.513	-8.513	0.000	0.000	0.000	0.000
258	A	262	LEU	0	-0.039	-0.021	39.930	-0.200	-0.200	0.000	0.000	0.000	0.000
259	A	263	GLU	-1	-0.965	-0.976	41.969	-6.989	-6.989	0.000	0.000	0.000	0.000
260	A	264	ALA	0	0.016	0.005	39.808	-0.045	-0.045	0.000	0.000	0.000	0.000
261	A	265	LEU	0	0.014	0.015	35.502	-0.222	-0.222	0.000	0.000	0.000	0.000
262	A	266	PRO	0	0.069	0.044	37.106	-0.320	-0.320	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.017	-0.002	37.560	-0.194	-0.194	0.000	0.000	0.000	0.000
264	A	268	LEU	0	-0.007	-0.011	34.487	-0.276	-0.276	0.000	0.000	0.000	0.000
265	A	269	SER	0	-0.003	-0.017	33.129	-0.446	-0.446	0.000	0.000	0.000	0.000
266	A	270	ARG	1	0.839	0.901	32.861	8.008	8.008	0.000	0.000	0.000	0.000
267	A	271	GLY	0	0.043	0.024	32.603	-0.211	-0.211	0.000	0.000	0.000	0.000
268	A	272	SER	0	-0.004	-0.015	28.758	-0.354	-0.354	0.000	0.000	0.000	0.000
269	A	273	ALA	0	-0.017	-0.006	27.985	-0.482	-0.482	0.000	0.000	0.000	0.000
270	A	274	LEU	0	0.026	0.009	28.517	-0.375	-0.375	0.000	0.000	0.000	0.000
271	A	275	ARG	1	0.920	0.986	20.220	14.191	14.191	0.000	0.000	0.000	0.000
272	A	276	PHE	0	-0.012	-0.010	21.912	-0.676	-0.676	0.000	0.000	0.000	0.000
273	A	277	PHE	0	0.000	-0.006	24.096	-0.465	-0.465	0.000	0.000	0.000	0.000
274	A	278	LEU	0	0.008	0.006	25.547	-0.280	-0.280	0.000	0.000	0.000	0.000
275	A	279	THR	0	-0.033	-0.018	20.259	-0.390	-0.390	0.000	0.000	0.000	0.000
276	A	280	ARG	1	0.783	0.877	20.923	13.020	13.020	0.000	0.000	0.000	0.000
277	A	281	LEU	0	0.022	0.010	21.975	-0.173	-0.173	0.000	0.000	0.000	0.000
278	A	282	TYR	0	0.030	0.017	18.851	0.189	0.189	0.000	0.000	0.000	0.000
279	A	283	ASP	-1	-0.889	-0.954	17.402	-18.274	-18.274	0.000	0.000	0.000	0.000
280	A	284	TRP	0	-0.025	-0.014	19.163	-0.473	-0.473	0.000	0.000	0.000	0.000
281	A	285	LEU	0	-0.013	0.004	21.764	0.104	0.104	0.000	0.000	0.000	0.000
282	A	286	THR	0	-0.014	0.007	17.620	0.345	0.345	0.000	0.000	0.000	0.000
283	A	287	THR	0	-0.061	-0.040	16.041	-0.540	-0.540	0.000	0.000	0.000	0.000
284	A	288	PRO	0	-0.028	-0.006	16.287	0.784	0.784	0.000	0.000	0.000	0.000
285	A	289	ALA	0	0.004	-0.003	19.340	0.001	0.001	0.000	0.000	0.000	0.000
286	A	290	GLY	0	-0.021	-0.006	21.700	-0.044	-0.044	0.000	0.000	0.000	0.000
287	A	291	ALA	0	0.033	0.012	16.365	-0.502	-0.502	0.000	0.000	0.000	0.000
288	A	292	LEU	0	-0.035	-0.015	17.098	0.575	0.575	0.000	0.000	0.000	0.000
289	A	293	VAL	0	0.025	0.011	14.047	-1.086	-1.086	0.000	0.000	0.000	0.000
290	A	294	VAL	0	-0.034	-0.015	16.350	0.947	0.947	0.000	0.000	0.000	0.000
291	A	295	LYS	1	0.887	0.951	18.219	13.808	13.808	0.000	0.000	0.000	0.000
292	A	296	LYS	1	0.983	0.980	16.917	18.878	18.878	0.000	0.000	0.000	0.000
293	A	297	ASP	-1	-0.751	-0.866	20.975	-11.373	-11.373	0.000	0.000	0.000	0.000
294	A	298	PRO	0	0.036	0.026	24.407	-0.003	-0.003	0.000	0.000	0.000	0.000
295	A	299	LEU	0	0.009	0.000	26.038	0.222	0.222	0.000	0.000	0.000	0.000
296	A	300	GLU	-1	-0.858	-0.907	25.303	-12.410	-12.410	0.000	0.000	0.000	0.000
297	A	301	TYR	0	0.036	-0.001	24.857	0.319	0.319	0.000	0.000	0.000	0.000
298	A	302	LEU	0	0.006	0.033	29.086	0.228	0.228	0.000	0.000	0.000	0.000
299	A	303	ARG	1	0.871	0.926	29.625	10.729	10.729	0.000	0.000	0.000	0.000
300	A	304	LYS	1	0.842	0.936	27.476	11.805	11.805	0.000	0.000	0.000	0.000
301	A	305	LEU	0	0.000	0.007	32.646	0.252	0.252	0.000	0.000	0.000	0.000
302	A	306	ARG	1	0.748	0.824	34.343	9.150	9.150	0.000	0.000	0.000	0.000
303	A	307	PHE	0	0.020	0.015	36.144	0.236	0.236	0.000	0.000	0.000	0.000
304	A	308	HIS	0	0.036	0.025	32.647	0.503	0.503	0.000	0.000	0.000	0.000
305	A	309	ARG	1	0.816	0.891	37.787	8.365	8.365	0.000	0.000	0.000	0.000
306	A	310	THR	0	-0.122	-0.067	40.412	0.237	0.237	0.000	0.000	0.000	0.000
307	A	311	ILE	0	-0.037	0.008	39.793	0.159	0.159	0.000	0.000	0.000	0.000
308	A	312	ALA	0	-0.006	-0.003	42.860	-0.008	-0.008	0.000	0.000	0.000	0.000
309	A	313	ASN	0	-0.029	-0.028	45.385	0.008	0.008	0.000	0.000	0.000	0.000
310	A	314	VAL	0	0.051	0.030	40.687	-0.134	-0.134	0.000	0.000	0.000	0.000
311	A	315	ALA	0	0.041	0.016	42.565	-0.139	-0.139	0.000	0.000	0.000	0.000
312	A	316	GLU	-1	-0.880	-0.937	43.303	-7.287	-7.287	0.000	0.000	0.000	0.000
313	A	317	TYR	0	-0.013	-0.035	37.079	-0.112	-0.112	0.000	0.000	0.000	0.000
314	A	318	GLY	0	0.028	0.005	39.389	-0.233	-0.233	0.000	0.000	0.000	0.000
315	A	319	LEU	0	-0.078	-0.041	41.134	0.032	0.032	0.000	0.000	0.000	0.000
316	A	320	ALA	-1	-0.926	-0.953	43.197	-6.807	-6.807	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:5:THR)