FMO DATABASE

FMODB ID: 7NJ2K

Calculation Name: 2QAP-A-Xray547

Preferred Name: Fructose-1,6-bisphospate aldolase

Target Type: SINGLE PROTEIN

Ligand Name: phosphate ion

Ligand 3-letter code: PO4

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QAP

Chain ID: A

ChEMBL ID: CHEMBL4509

UniProt ID: Q9U5N6

Base Structure: X-ray

Registration Date: 2025-10-04

Reference: Sci Data 11, 1164 (2024).

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

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	358
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5838921.0816
FMO2-HF: Nuclear repulsion	5698302.856463
FMO2-HF: Total energy	-140618.225137
FMO2-MP2: Total energy	-141021.271379

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:1:MET)

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

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.
72.435	73.777	-0.005	-0.557	-0.779	0.001

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.882 / q_NPA : 0.929

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	3	ARG	1	0.969	0.996	3.886	36.860	38.202	-0.005	-0.557	-0.779	0.001
4	A	4	VAL	0	0.040	0.022	6.411	2.146	2.146	0.000	0.000	0.000	0.000
5	A	5	THR	0	-0.010	0.004	10.201	0.121	0.121	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.001	0.000	13.192	0.451	0.451	0.000	0.000	0.000	0.000
7	A	7	LEU	0	0.046	0.020	15.786	0.363	0.363	0.000	0.000	0.000	0.000
8	A	8	GLN	0	0.046	0.014	18.362	0.197	0.197	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.010	-0.004	19.487	-0.298	-0.298	0.000	0.000	0.000	0.000
10	A	10	GLN	0	0.011	0.011	17.477	0.180	0.180	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.011	0.005	14.004	-0.949	-0.949	0.000	0.000	0.000	0.000
12	A	12	PRO	0	0.025	-0.007	16.594	0.762	0.762	0.000	0.000	0.000	0.000
13	A	13	ALA	0	-0.013	0.005	18.839	0.631	0.631	0.000	0.000	0.000	0.000
14	A	14	TYR	0	-0.049	-0.028	17.678	0.706	0.706	0.000	0.000	0.000	0.000
15	A	15	ASN	0	-0.019	-0.008	22.466	0.118	0.118	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.795	0.879	24.823	10.363	10.363	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.009	-0.006	28.124	-0.137	-0.137	0.000	0.000	0.000	0.000
18	A	18	LYS	1	0.919	0.958	24.476	12.674	12.674	0.000	0.000	0.000	0.000
19	A	19	THR	0	0.015	-0.016	31.002	0.122	0.122	0.000	0.000	0.000	0.000
20	A	20	PRO	0	-0.011	-0.004	34.811	-0.026	-0.026	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.006	0.004	37.031	0.150	0.150	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.797	-0.854	33.922	-9.256	-9.256	0.000	0.000	0.000	0.000
23	A	23	SER	0	0.039	0.001	37.966	0.067	0.067	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.792	-0.860	40.650	-6.874	-6.874	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.028	-0.001	38.629	0.183	0.183	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.048	0.025	37.619	0.178	0.178	0.000	0.000	0.000	0.000
27	A	27	ALA	0	-0.034	-0.018	42.155	0.174	0.174	0.000	0.000	0.000	0.000
28	A	28	THR	0	-0.053	-0.036	45.208	0.267	0.267	0.000	0.000	0.000	0.000
29	A	29	VAL	0	0.037	0.017	42.538	0.174	0.174	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.944	0.987	45.699	6.815	6.815	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.927	0.980	47.517	6.553	6.553	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.009	-0.003	47.359	0.136	0.136	0.000	0.000	0.000	0.000
33	A	33	THR	0	-0.026	-0.026	46.651	0.024	0.024	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.044	-0.028	49.921	0.032	0.032	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.004	-0.016	52.411	0.065	0.065	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.031	0.018	54.835	0.096	0.096	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.852	0.948	55.462	5.679	5.679	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.100	0.059	54.236	-0.121	-0.121	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.082	-0.020	50.445	0.014	0.014	0.000	0.000	0.000	0.000
40	A	40	LEU	0	0.014	0.012	55.132	0.047	0.047	0.000	0.000	0.000	0.000
41	A	41	ALA	0	-0.050	-0.027	54.799	-0.101	-0.101	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.026	0.011	56.300	0.104	0.104	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.818	-0.916	53.195	-6.022	-6.022	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.852	-0.913	55.819	-5.466	-5.466	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.039	0.018	57.173	0.068	0.068	0.000	0.000	0.000	0.000
46	A	46	ILE	0	0.116	0.063	58.767	0.083	0.083	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.035	0.026	61.212	0.092	0.092	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.070	-0.048	60.509	0.078	0.078	0.000	0.000	0.000	0.000
49	A	49	CYS	0	-0.012	-0.014	62.609	0.046	0.046	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.038	0.030	65.350	0.063	0.063	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.992	0.995	61.735	5.236	5.236	0.000	0.000	0.000	0.000
52	A	52	ARG	1	0.889	0.956	61.479	5.208	5.208	0.000	0.000	0.000	0.000
53	A	53	PHE	0	0.034	-0.002	67.255	0.028	0.028	0.000	0.000	0.000	0.000
54	A	54	GLN	0	-0.006	0.004	70.614	0.055	0.055	0.000	0.000	0.000	0.000
55	A	55	PRO	0	-0.026	-0.017	71.039	0.070	0.070	0.000	0.000	0.000	0.000
56	A	56	ILE	0	-0.021	0.003	71.391	0.047	0.047	0.000	0.000	0.000	0.000
57	A	57	GLY	0	-0.009	0.015	75.182	0.040	0.040	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.044	-0.005	71.236	0.037	0.037	0.000	0.000	0.000	0.000
59	A	59	SER	0	0.055	0.018	72.898	-0.056	-0.056	0.000	0.000	0.000	0.000
60	A	60	ASN	0	-0.010	-0.016	65.509	-0.034	-0.034	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.021	0.002	68.714	-0.051	-0.051	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.858	-0.935	64.843	-5.015	-5.015	0.000	0.000	0.000	0.000
63	A	63	GLU	-1	-0.732	-0.818	67.172	-4.650	-4.650	0.000	0.000	0.000	0.000
64	A	64	HIS	1	0.844	0.915	69.717	4.463	4.463	0.000	0.000	0.000	0.000
65	A	65	ARG	1	0.812	0.878	63.392	5.014	5.014	0.000	0.000	0.000	0.000
66	A	66	ARG	1	0.825	0.884	65.371	4.674	4.674	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.046	-0.039	66.399	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	68	TYR	0	-0.041	-0.040	63.408	0.000	0.000	0.000	0.000	0.000	0.000
69	A	69	ARG	1	0.876	0.925	59.904	5.318	5.318	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.062	0.038	64.661	-0.024	-0.024	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.051	-0.003	67.070	0.039	0.039	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.034	-0.025	64.015	0.020	0.020	0.000	0.000	0.000	0.000
73	A	73	LEU	0	-0.008	-0.011	60.612	-0.037	-0.037	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.800	-0.862	63.954	-4.778	-4.778	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.063	-0.022	66.476	0.100	0.100	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.812	-0.912	67.086	-4.851	-4.851	0.000	0.000	0.000	0.000
77	A	77	GLY	0	0.038	0.024	66.820	0.072	0.072	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.018	-0.025	61.005	-0.074	-0.074	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.817	-0.901	61.009	-5.117	-5.117	0.000	0.000	0.000	0.000
80	A	80	GLN	0	-0.025	0.002	60.709	-0.088	-0.088	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.012	-0.030	60.605	-0.035	-0.035	0.000	0.000	0.000	0.000
82	A	82	ILE	0	-0.057	-0.023	57.627	-0.101	-0.101	0.000	0.000	0.000	0.000
83	A	83	SER	0	0.008	-0.005	53.633	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.037	0.000	53.647	-0.061	-0.061	0.000	0.000	0.000	0.000
85	A	85	VAL	0	-0.037	-0.020	54.725	0.057	0.057	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.031	-0.002	51.319	-0.082	-0.082	0.000	0.000	0.000	0.000
87	A	87	LEU	0	0.021	0.001	53.844	0.120	0.120	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.035	0.012	54.261	-0.075	-0.075	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.826	-0.905	53.807	-5.921	-5.921	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.763	-0.859	55.435	-5.128	-5.128	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.040	-0.030	58.860	0.055	0.055	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.018	-0.009	53.907	0.021	0.021	0.000	0.000	0.000	0.000
93	A	93	GLY	0	-0.025	-0.004	57.203	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.035	-0.018	59.434	0.059	0.059	0.000	0.000	0.000	0.000
95	A	95	LYS	1	0.928	0.965	62.150	4.912	4.912	0.000	0.000	0.000	0.000
96	A	96	ALA	0	0.044	0.033	64.887	0.048	0.048	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.073	-0.085	66.540	0.041	0.041	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.044	-0.032	66.368	0.032	0.032	0.000	0.000	0.000	0.000
99	A	99	GLY	0	-0.002	0.005	68.153	0.003	0.003	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.027	0.025	62.681	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.028	-0.044	59.709	0.008	0.008	0.000	0.000	0.000	0.000
102	A	102	PHE	0	0.033	0.005	60.299	-0.004	-0.004	0.000	0.000	0.000	0.000
103	A	103	PRO	0	0.013	-0.004	55.399	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.826	-0.870	57.476	-5.420	-5.420	0.000	0.000	0.000	0.000
105	A	105	TYR	0	-0.034	-0.014	59.404	0.025	0.025	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.024	-0.016	57.555	0.031	0.031	0.000	0.000	0.000	0.000
107	A	107	THR	0	-0.001	-0.014	55.367	-0.050	-0.050	0.000	0.000	0.000	0.000
108	A	108	ALA	0	-0.051	-0.020	57.613	-0.016	-0.016	0.000	0.000	0.000	0.000
109	A	109	ARG	1	0.830	0.918	60.713	5.009	5.009	0.000	0.000	0.000	0.000
110	A	110	GLY	0	-0.013	-0.002	57.321	0.008	0.008	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.053	-0.003	56.471	-0.093	-0.093	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.013	-0.019	50.481	-0.015	-0.015	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.006	0.018	53.202	0.029	0.029	0.000	0.000	0.000	0.000
114	A	114	GLY	0	0.051	0.012	50.754	-0.161	-0.161	0.000	0.000	0.000	0.000
115	A	115	ILE	0	-0.037	-0.015	48.792	0.142	0.142	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.807	0.916	49.276	6.104	6.104	0.000	0.000	0.000	0.000
117	A	117	THR	0	-0.016	-0.033	45.200	0.098	0.098	0.000	0.000	0.000	0.000
118	A	118	ASP	-1	-0.776	-0.870	46.791	-6.599	-6.599	0.000	0.000	0.000	0.000
119	A	119	MET	0	-0.056	-0.036	47.639	0.168	0.168	0.000	0.000	0.000	0.000
120	A	120	GLY	0	-0.035	-0.006	49.570	0.111	0.111	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.040	-0.025	48.499	-0.122	-0.122	0.000	0.000	0.000	0.000
122	A	122	CYS	0	-0.034	-0.022	47.543	0.197	0.197	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.033	-0.001	48.478	-0.070	-0.070	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.012	0.002	42.098	-0.090	-0.090	0.000	0.000	0.000	0.000
125	A	125	LEU	0	-0.038	-0.017	44.207	-0.135	-0.135	0.000	0.000	0.000	0.000
126	A	126	GLU	-1	-0.893	-0.921	39.188	-8.283	-8.283	0.000	0.000	0.000	0.000
127	A	127	GLY	0	-0.024	-0.021	43.126	0.107	0.107	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.036	-0.023	44.385	0.085	0.085	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.832	-0.915	48.043	-6.182	-6.182	0.000	0.000	0.000	0.000
130	A	130	GLY	0	-0.044	-0.027	51.187	0.056	0.056	0.000	0.000	0.000	0.000
131	A	131	GLU	-1	-0.789	-0.850	45.735	-7.084	-7.084	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.026	-0.026	47.663	0.076	0.076	0.000	0.000	0.000	0.000
133	A	133	MET	0	-0.001	0.033	43.294	-0.144	-0.144	0.000	0.000	0.000	0.000
134	A	134	THR	0	-0.018	-0.033	44.116	0.179	0.179	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.791	-0.881	43.812	-7.048	-7.048	0.000	0.000	0.000	0.000
136	A	136	GLY	0	0.027	-0.010	44.637	0.084	0.084	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.010	0.003	37.985	0.002	0.002	0.000	0.000	0.000	0.000
138	A	138	ASP	-1	-0.848	-0.904	40.633	-7.932	-7.932	0.000	0.000	0.000	0.000
139	A	139	GLY	0	-0.030	-0.036	41.803	0.190	0.190	0.000	0.000	0.000	0.000
140	A	140	TYR	0	-0.029	-0.005	40.774	0.174	0.174	0.000	0.000	0.000	0.000
141	A	141	VAL	0	0.056	0.024	38.103	0.145	0.145	0.000	0.000	0.000	0.000
142	A	142	LYS	1	0.941	0.983	41.557	6.917	6.917	0.000	0.000	0.000	0.000
143	A	143	ARG	1	0.844	0.919	44.615	7.131	7.131	0.000	0.000	0.000	0.000
144	A	144	ALA	0	0.053	0.030	43.423	0.139	0.139	0.000	0.000	0.000	0.000
145	A	145	SER	0	0.022	-0.006	43.010	0.078	0.078	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.079	-0.041	45.514	0.104	0.104	0.000	0.000	0.000	0.000
147	A	147	TYR	0	-0.051	-0.058	48.214	0.097	0.097	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.034	-0.035	45.379	0.160	0.160	0.000	0.000	0.000	0.000
149	A	149	LYS	1	0.901	0.946	45.801	7.001	7.001	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.899	0.965	50.675	6.170	6.170	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.043	0.024	51.979	0.110	0.110	0.000	0.000	0.000	0.000
152	A	152	CYS	0	-0.064	-0.009	49.939	0.009	0.009	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.862	0.905	46.948	6.614	6.614	0.000	0.000	0.000	0.000
154	A	154	PHE	0	-0.013	0.007	46.151	-0.162	-0.162	0.000	0.000	0.000	0.000
155	A	155	CYS	0	-0.041	-0.007	44.496	0.085	0.085	0.000	0.000	0.000	0.000
156	A	156	LYS	1	0.809	0.919	46.583	6.367	6.367	0.000	0.000	0.000	0.000
157	A	157	TRP	0	-0.011	-0.014	42.993	0.105	0.105	0.000	0.000	0.000	0.000
158	A	158	ARG	1	0.806	0.897	45.565	6.155	6.155	0.000	0.000	0.000	0.000
159	A	159	ASN	0	0.022	0.026	42.610	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.017	-0.006	45.669	0.053	0.053	0.000	0.000	0.000	0.000
161	A	161	TYR	0	0.011	-0.001	40.506	-0.098	-0.098	0.000	0.000	0.000	0.000
162	A	162	LYS	1	0.936	0.966	47.146	6.081	6.081	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.034	0.022	49.464	-0.083	-0.083	0.000	0.000	0.000	0.000
164	A	164	GLN	0	-0.019	-0.023	50.262	0.294	0.294	0.000	0.000	0.000	0.000
165	A	165	ASN	0	-0.031	-0.022	50.651	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.031	0.020	51.348	-0.035	-0.035	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.021	-0.011	45.428	-0.141	-0.141	0.000	0.000	0.000	0.000
168	A	168	VAL	0	0.020	0.012	43.413	0.124	0.124	0.000	0.000	0.000	0.000
169	A	169	SER	0	-0.040	-0.052	43.217	-0.183	-0.183	0.000	0.000	0.000	0.000
170	A	170	GLU	-1	-0.834	-0.928	37.198	-8.497	-8.497	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.055	-0.038	38.312	-0.223	-0.223	0.000	0.000	0.000	0.000
172	A	172	ALA	0	0.037	0.020	39.683	-0.100	-0.100	0.000	0.000	0.000	0.000
173	A	173	VAL	0	-0.043	-0.021	37.692	-0.053	-0.053	0.000	0.000	0.000	0.000
174	A	174	ARG	1	0.966	0.978	33.633	8.793	8.793	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.044	0.034	36.432	-0.149	-0.149	0.000	0.000	0.000	0.000
176	A	176	ASN	0	0.045	0.017	38.186	-0.084	-0.084	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.004	0.017	36.226	0.036	0.036	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.758	-0.872	31.822	-10.220	-10.220	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.071	-0.038	35.326	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.026	-0.012	38.527	0.033	0.033	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.007	0.005	33.801	0.033	0.033	0.000	0.000	0.000	0.000
182	A	182	ARG	1	0.974	0.988	31.668	9.554	9.554	0.000	0.000	0.000	0.000
183	A	183	TYR	0	0.022	-0.020	35.745	0.038	0.038	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.004	0.019	36.909	0.097	0.097	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.026	0.012	32.186	0.100	0.100	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.023	-0.013	35.420	0.016	0.016	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.004	0.006	37.701	0.254	0.254	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.013	-0.007	36.127	-0.110	-0.110	0.000	0.000	0.000	0.000
189	A	189	MET	0	-0.011	0.003	34.206	-0.067	-0.067	0.000	0.000	0.000	0.000
190	A	190	SER	0	-0.054	-0.046	37.483	0.078	0.078	0.000	0.000	0.000	0.000
191	A	191	GLY	0	0.003	0.008	40.732	0.208	0.208	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.098	-0.044	42.365	0.203	0.203	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.036	0.004	42.144	-0.183	-0.183	0.000	0.000	0.000	0.000
194	A	194	PRO	0	-0.062	-0.015	39.453	0.187	0.187	0.000	0.000	0.000	0.000
195	A	195	ILE	0	0.014	0.010	42.637	-0.059	-0.059	0.000	0.000	0.000	0.000
196	A	196	VAL	0	0.005	0.004	39.851	0.053	0.053	0.000	0.000	0.000	0.000
197	A	197	GLU	-1	-0.762	-0.906	43.198	-6.376	-6.376	0.000	0.000	0.000	0.000
198	A	198	PRO	0	0.003	0.008	42.604	0.018	0.018	0.000	0.000	0.000	0.000
199	A	199	GLU	-1	-0.809	-0.902	44.808	-6.113	-6.113	0.000	0.000	0.000	0.000
200	A	200	VAL	0	-0.003	-0.004	46.381	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	201	MET	0	-0.066	-0.026	48.804	0.124	0.124	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.011	-0.004	52.370	-0.013	-0.013	0.000	0.000	0.000	0.000
203	A	203	ASP	-1	-0.904	-0.948	55.521	-5.628	-5.628	0.000	0.000	0.000	0.000
204	A	204	GLY	0	0.032	0.012	55.564	-0.122	-0.122	0.000	0.000	0.000	0.000
205	A	205	LYS	1	0.846	0.896	57.507	5.206	5.206	0.000	0.000	0.000	0.000
206	A	206	HIS	0	0.024	0.035	54.150	0.068	0.068	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.823	-0.898	54.437	-5.841	-5.841	0.000	0.000	0.000	0.000
208	A	208	ILE	0	0.019	-0.003	53.583	-0.080	-0.080	0.000	0.000	0.000	0.000
209	A	209	ASP	-1	-0.818	-0.894	50.816	-6.436	-6.436	0.000	0.000	0.000	0.000
210	A	210	THR	0	-0.038	-0.036	49.859	-0.165	-0.165	0.000	0.000	0.000	0.000
211	A	211	CYS	0	-0.040	0.010	49.355	-0.150	-0.150	0.000	0.000	0.000	0.000
212	A	212	GLN	0	-0.004	-0.030	45.076	-0.159	-0.159	0.000	0.000	0.000	0.000
213	A	213	ARG	1	0.848	0.927	42.509	7.137	7.137	0.000	0.000	0.000	0.000
214	A	214	VAL	0	0.023	0.015	44.241	-0.204	-0.204	0.000	0.000	0.000	0.000
215	A	215	SER	0	0.005	-0.013	44.128	-0.141	-0.141	0.000	0.000	0.000	0.000
216	A	216	GLU	-1	-0.795	-0.878	40.981	-7.751	-7.751	0.000	0.000	0.000	0.000
217	A	217	HIS	0	-0.070	-0.045	37.647	-0.286	-0.286	0.000	0.000	0.000	0.000
218	A	218	VAL	0	0.022	0.012	39.053	-0.238	-0.238	0.000	0.000	0.000	0.000
219	A	219	TRP	0	-0.032	-0.027	39.553	-0.197	-0.197	0.000	0.000	0.000	0.000
220	A	220	ARG	1	0.975	0.998	33.692	8.919	8.919	0.000	0.000	0.000	0.000
221	A	221	GLU	-1	-0.820	-0.902	32.988	-10.044	-10.044	0.000	0.000	0.000	0.000
222	A	222	VAL	0	-0.011	-0.012	34.999	-0.211	-0.211	0.000	0.000	0.000	0.000
223	A	223	VAL	0	-0.012	-0.006	33.943	-0.173	-0.173	0.000	0.000	0.000	0.000
224	A	224	ALA	0	-0.014	-0.006	31.153	-0.287	-0.287	0.000	0.000	0.000	0.000
225	A	225	ALA	0	0.031	0.017	30.723	-0.387	-0.387	0.000	0.000	0.000	0.000
226	A	226	LEU	0	-0.013	-0.015	31.684	-0.225	-0.225	0.000	0.000	0.000	0.000
227	A	227	GLN	0	-0.008	0.012	28.926	-0.262	-0.262	0.000	0.000	0.000	0.000
228	A	228	ARG	1	0.714	0.839	26.929	10.013	10.013	0.000	0.000	0.000	0.000
229	A	229	HIS	0	-0.078	-0.067	27.314	-0.329	-0.329	0.000	0.000	0.000	0.000
230	A	230	GLY	0	0.021	0.030	28.721	0.014	0.014	0.000	0.000	0.000	0.000
231	A	231	VAL	0	-0.021	-0.019	29.432	0.107	0.107	0.000	0.000	0.000	0.000
232	A	232	ILE	0	-0.027	-0.003	32.775	-0.136	-0.136	0.000	0.000	0.000	0.000
233	A	233	TRP	0	0.057	-0.005	32.210	0.495	0.495	0.000	0.000	0.000	0.000
234	A	234	GLU	-1	-0.800	-0.909	34.538	-9.057	-9.057	0.000	0.000	0.000	0.000
235	A	235	GLY	0	0.011	-0.001	38.242	0.250	0.250	0.000	0.000	0.000	0.000
236	A	236	CYS	0	-0.052	-0.014	37.954	0.060	0.060	0.000	0.000	0.000	0.000
237	A	237	LEU	0	0.014	0.015	40.797	0.099	0.099	0.000	0.000	0.000	0.000
238	A	238	LEU	0	0.026	0.014	41.528	-0.077	-0.077	0.000	0.000	0.000	0.000
239	A	239	LYS	1	0.825	0.927	44.339	6.396	6.396	0.000	0.000	0.000	0.000
240	A	240	PRO	0	0.043	0.037	45.809	-0.003	-0.003	0.000	0.000	0.000	0.000
241	A	241	ASN	0	0.030	0.002	47.588	0.051	0.051	0.000	0.000	0.000	0.000
242	A	242	MET	0	0.007	-0.002	49.726	-0.045	-0.045	0.000	0.000	0.000	0.000
243	A	243	VAL	0	-0.013	-0.007	48.762	-0.005	-0.005	0.000	0.000	0.000	0.000
244	A	244	VAL	0	0.005	-0.016	51.878	0.092	0.092	0.000	0.000	0.000	0.000
245	A	245	PRO	0	-0.038	-0.022	54.798	-0.079	-0.079	0.000	0.000	0.000	0.000
246	A	246	GLY	0	0.033	0.019	57.137	0.011	0.011	0.000	0.000	0.000	0.000
247	A	247	ALA	0	0.012	0.023	57.739	0.101	0.101	0.000	0.000	0.000	0.000
248	A	248	GLU	-1	-0.847	-0.925	60.401	-5.234	-5.234	0.000	0.000	0.000	0.000
249	A	249	SER	0	-0.065	-0.044	59.454	0.072	0.072	0.000	0.000	0.000	0.000
250	A	250	GLY	0	-0.021	-0.004	61.481	0.022	0.022	0.000	0.000	0.000	0.000
251	A	251	LYS	1	0.905	0.954	60.348	5.361	5.361	0.000	0.000	0.000	0.000
252	A	252	THR	0	-0.012	-0.014	62.100	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	253	ALA	0	0.031	0.032	58.702	0.026	0.026	0.000	0.000	0.000	0.000
254	A	254	ALA	0	0.062	0.037	60.644	0.051	0.051	0.000	0.000	0.000	0.000
255	A	255	PRO	0	0.027	-0.004	59.642	-0.110	-0.110	0.000	0.000	0.000	0.000
256	A	256	GLU	-1	-0.888	-0.946	58.038	-5.427	-5.427	0.000	0.000	0.000	0.000
257	A	257	GLN	0	-0.004	0.010	56.451	-0.052	-0.052	0.000	0.000	0.000	0.000
258	A	258	VAL	0	0.022	0.009	54.970	-0.137	-0.137	0.000	0.000	0.000	0.000
259	A	259	ALA	0	0.000	0.012	53.519	-0.154	-0.154	0.000	0.000	0.000	0.000
260	A	260	HIS	0	0.022	0.010	51.140	-0.109	-0.109	0.000	0.000	0.000	0.000
261	A	261	TYR	0	-0.013	-0.048	50.550	-0.129	-0.129	0.000	0.000	0.000	0.000
262	A	262	THR	0	-0.012	0.001	49.170	-0.174	-0.174	0.000	0.000	0.000	0.000
263	A	263	VAL	0	0.000	0.001	47.859	-0.162	-0.162	0.000	0.000	0.000	0.000
264	A	264	MET	0	-0.008	0.009	46.321	-0.176	-0.176	0.000	0.000	0.000	0.000
265	A	265	THR	0	-0.028	-0.022	44.575	-0.191	-0.191	0.000	0.000	0.000	0.000
266	A	266	LEU	0	-0.015	0.008	43.230	-0.183	-0.183	0.000	0.000	0.000	0.000
267	A	267	ALA	0	0.004	0.014	41.894	-0.218	-0.218	0.000	0.000	0.000	0.000
268	A	268	ARG	1	0.835	0.916	40.283	7.113	7.113	0.000	0.000	0.000	0.000
269	A	269	THR	0	-0.063	-0.040	38.179	-0.196	-0.196	0.000	0.000	0.000	0.000
270	A	270	MET	0	-0.015	0.010	37.398	-0.287	-0.287	0.000	0.000	0.000	0.000
271	A	271	PRO	0	0.005	0.003	34.667	-0.021	-0.021	0.000	0.000	0.000	0.000
272	A	272	ALA	0	0.002	-0.011	36.689	0.181	0.181	0.000	0.000	0.000	0.000
273	A	273	MET	0	-0.020	0.007	35.013	0.243	0.243	0.000	0.000	0.000	0.000
274	A	274	LEU	0	-0.032	-0.010	37.858	0.060	0.060	0.000	0.000	0.000	0.000
275	A	275	PRO	0	0.018	0.019	40.091	0.174	0.174	0.000	0.000	0.000	0.000
276	A	276	GLY	0	0.019	-0.012	43.008	0.207	0.207	0.000	0.000	0.000	0.000
277	A	277	VAL	0	-0.042	-0.011	44.829	-0.149	-0.149	0.000	0.000	0.000	0.000
278	A	278	MET	0	-0.019	-0.006	47.128	0.141	0.141	0.000	0.000	0.000	0.000
279	A	279	PHE	0	0.043	0.009	49.494	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	280	LEU	0	-0.026	-0.002	49.838	0.131	0.131	0.000	0.000	0.000	0.000
281	A	281	SER	0	-0.012	-0.014	53.138	0.015	0.015	0.000	0.000	0.000	0.000
282	A	282	GLY	0	0.023	0.017	55.699	0.047	0.047	0.000	0.000	0.000	0.000
283	A	283	GLY	0	-0.042	-0.028	56.510	0.082	0.082	0.000	0.000	0.000	0.000
284	A	284	LEU	0	-0.008	0.011	57.029	0.081	0.081	0.000	0.000	0.000	0.000
285	A	285	SER	0	0.000	-0.006	60.762	0.016	0.016	0.000	0.000	0.000	0.000
286	A	286	GLU	-1	-0.774	-0.875	62.967	-4.887	-4.887	0.000	0.000	0.000	0.000
287	A	287	VAL	0	0.021	0.044	64.240	-0.050	-0.050	0.000	0.000	0.000	0.000
288	A	288	GLN	0	0.057	0.029	61.537	-0.025	-0.025	0.000	0.000	0.000	0.000
289	A	289	ALA	0	-0.017	-0.004	59.356	-0.087	-0.087	0.000	0.000	0.000	0.000
290	A	290	SER	0	0.015	0.004	59.311	-0.067	-0.067	0.000	0.000	0.000	0.000
291	A	291	GLU	-1	-0.871	-0.955	60.992	-5.030	-5.030	0.000	0.000	0.000	0.000
292	A	292	TYR	0	-0.013	-0.027	57.330	-0.054	-0.054	0.000	0.000	0.000	0.000
293	A	293	LEU	0	-0.009	0.010	54.504	-0.088	-0.088	0.000	0.000	0.000	0.000
294	A	294	ASN	0	0.063	0.029	56.704	-0.099	-0.099	0.000	0.000	0.000	0.000
295	A	295	ALA	0	-0.001	0.013	58.375	-0.019	-0.019	0.000	0.000	0.000	0.000
296	A	296	ILE	0	-0.017	-0.015	52.034	-0.081	-0.081	0.000	0.000	0.000	0.000
297	A	297	ASN	0	-0.059	-0.039	53.480	-0.204	-0.204	0.000	0.000	0.000	0.000
298	A	298	ASN	0	-0.068	-0.040	55.130	0.009	0.009	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.007	0.017	51.886	0.008	0.008	0.000	0.000	0.000	0.000
300	A	300	PRO	0	0.014	0.009	52.826	-0.067	-0.067	0.000	0.000	0.000	0.000
301	A	301	LEU	0	-0.027	0.003	48.213	-0.122	-0.122	0.000	0.000	0.000	0.000
302	A	302	PRO	0	-0.005	-0.018	44.157	0.024	0.024	0.000	0.000	0.000	0.000
303	A	303	ARG	1	0.840	0.905	45.819	6.197	6.197	0.000	0.000	0.000	0.000
304	A	304	PRO	0	-0.009	0.017	41.598	0.100	0.100	0.000	0.000	0.000	0.000
305	A	305	TYR	0	0.020	0.019	41.909	0.010	0.010	0.000	0.000	0.000	0.000
306	A	306	PHE	0	-0.003	0.001	45.035	0.141	0.141	0.000	0.000	0.000	0.000
307	A	307	LEU	0	0.005	0.010	47.831	-0.070	-0.070	0.000	0.000	0.000	0.000
308	A	308	SER	0	0.002	-0.025	50.571	0.196	0.196	0.000	0.000	0.000	0.000
309	A	309	PHE	0	0.038	0.030	52.618	-0.067	-0.067	0.000	0.000	0.000	0.000
310	A	310	SER	0	0.041	0.023	51.794	-0.043	-0.043	0.000	0.000	0.000	0.000
311	A	311	TYR	0	-0.031	-0.038	53.871	-0.047	-0.047	0.000	0.000	0.000	0.000
312	A	312	ALA	0	0.092	0.047	57.149	0.035	0.035	0.000	0.000	0.000	0.000
313	A	313	ARG	1	0.954	0.958	59.004	5.094	5.094	0.000	0.000	0.000	0.000
314	A	314	ALA	0	0.024	0.007	60.147	0.097	0.097	0.000	0.000	0.000	0.000
315	A	315	LEU	0	0.009	0.016	59.444	0.032	0.032	0.000	0.000	0.000	0.000
316	A	316	GLN	0	-0.003	0.003	61.056	0.121	0.121	0.000	0.000	0.000	0.000
317	A	317	SER	0	-0.096	-0.043	65.026	0.093	0.093	0.000	0.000	0.000	0.000
318	A	318	SER	0	0.004	-0.063	67.208	0.105	0.105	0.000	0.000	0.000	0.000
319	A	319	ALA	0	-0.021	0.007	67.698	0.074	0.074	0.000	0.000	0.000	0.000
320	A	320	LEU	0	-0.009	-0.009	67.505	0.056	0.056	0.000	0.000	0.000	0.000
321	A	321	LYS	1	0.894	0.949	70.059	4.615	4.615	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.007	0.013	73.065	0.065	0.065	0.000	0.000	0.000	0.000
323	A	323	TRP	0	0.017	0.017	70.014	0.016	0.016	0.000	0.000	0.000	0.000
324	A	324	GLY	0	0.062	0.029	74.199	0.050	0.050	0.000	0.000	0.000	0.000
325	A	325	GLY	0	-0.022	-0.011	73.672	0.042	0.042	0.000	0.000	0.000	0.000
326	A	326	LYS	1	0.872	0.928	74.660	4.212	4.212	0.000	0.000	0.000	0.000
327	A	327	GLU	-1	-0.888	-0.945	76.436	-4.171	-4.171	0.000	0.000	0.000	0.000
328	A	328	SER	0	0.031	0.006	77.431	-0.040	-0.040	0.000	0.000	0.000	0.000
329	A	329	GLY	0	0.044	0.032	76.957	0.015	0.015	0.000	0.000	0.000	0.000
330	A	330	LEU	0	-0.044	-0.022	72.124	-0.060	-0.060	0.000	0.000	0.000	0.000
331	A	331	ALA	0	0.027	0.018	73.591	-0.057	-0.057	0.000	0.000	0.000	0.000
332	A	332	ALA	0	0.008	0.008	74.992	-0.033	-0.033	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.032	0.006	72.327	-0.042	-0.042	0.000	0.000	0.000	0.000
334	A	334	ARG	1	0.861	0.917	69.639	4.558	4.558	0.000	0.000	0.000	0.000
335	A	335	ARG	1	0.966	0.991	70.317	4.192	4.192	0.000	0.000	0.000	0.000
336	A	336	ALA	0	0.007	0.001	71.053	-0.033	-0.033	0.000	0.000	0.000	0.000
337	A	337	PHE	0	0.010	0.002	62.596	-0.058	-0.058	0.000	0.000	0.000	0.000
338	A	338	LEU	0	0.013	0.008	66.390	-0.075	-0.075	0.000	0.000	0.000	0.000
339	A	339	HIS	0	-0.014	-0.003	67.226	-0.038	-0.038	0.000	0.000	0.000	0.000
340	A	340	ARG	1	0.836	0.888	64.984	4.834	4.834	0.000	0.000	0.000	0.000
341	A	341	ALA	0	-0.016	-0.013	62.661	-0.092	-0.092	0.000	0.000	0.000	0.000
342	A	342	ARG	1	0.942	0.978	62.681	4.592	4.592	0.000	0.000	0.000	0.000
343	A	343	MET	0	-0.055	-0.007	64.239	-0.045	-0.045	0.000	0.000	0.000	0.000
344	A	344	ASN	0	0.046	0.020	59.634	-0.080	-0.080	0.000	0.000	0.000	0.000
345	A	345	SER	0	-0.057	-0.031	59.447	-0.075	-0.075	0.000	0.000	0.000	0.000
346	A	346	MET	0	-0.032	-0.031	60.028	-0.049	-0.049	0.000	0.000	0.000	0.000
347	A	347	ALA	0	0.000	0.001	59.682	-0.025	-0.025	0.000	0.000	0.000	0.000
348	A	348	GLN	0	-0.012	-0.006	53.507	-0.029	-0.029	0.000	0.000	0.000	0.000
349	A	349	LEU	0	-0.033	-0.014	56.346	-0.069	-0.069	0.000	0.000	0.000	0.000
350	A	350	GLY	0	-0.012	0.009	58.666	0.018	0.018	0.000	0.000	0.000	0.000
351	A	351	LYS	1	0.905	0.944	59.447	5.415	5.415	0.000	0.000	0.000	0.000
352	A	352	TYR	0	-0.052	-0.045	62.733	0.081	0.081	0.000	0.000	0.000	0.000
353	A	353	LYS	1	0.937	0.970	64.558	4.645	4.645	0.000	0.000	0.000	0.000
354	A	354	ARG	1	0.839	0.888	67.723	4.683	4.683	0.000	0.000	0.000	0.000
355	A	355	SER	0	-0.015	-0.010	69.184	0.021	0.021	0.000	0.000	0.000	0.000
356	A	356	ASP	-1	-0.931	-0.955	70.018	-4.531	-4.531	0.000	0.000	0.000	0.000
357	A	357	ASP	-1	-0.743	-0.842	67.801	-4.827	-4.827	0.000	0.000	0.000	0.000
358	A	358	ASP	-2	-1.782	-1.844	71.162	-9.058	-9.058	0.000	0.000	0.000	0.000

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