FMO DATABASE

FMODB ID: ZZZ5N

Calculation Name: 2QKF-B-Xray547

Preferred Name: 2-dehydro-3-deoxyphosphooctonate aldolase

Target Type: SINGLE PROTEIN

Ligand Name: glycerol | chloride ion

Ligand 3-letter code: GOL | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2QKF

Chain ID: B

ChEMBL ID: CHEMBL1938218

UniProt ID: Q9JZ55

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	261
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3440684.646451
FMO2-HF: Nuclear repulsion	3340300.186555
FMO2-HF: Total energy	-100384.459897
FMO2-MP2: Total energy	-100675.233651

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.
-30.865	-23.757	18.762	-10.713	-15.156	-0.101

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 : 0.750 / q_NPA : 0.872

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	ILE	0	-0.025	-0.021	2.334	-2.884	0.764	2.644	-2.373	-3.919	-0.019
4	A	4	LYS	1	0.851	0.946	4.287	26.699	26.813	0.000	-0.031	-0.083	0.000
12	A	12	ASN	0	-0.033	-0.029	4.027	12.617	12.858	-0.001	-0.023	-0.217	0.000
159	A	159	LYS	1	0.777	0.884	2.598	15.451	17.447	0.774	-1.103	-1.666	-0.013
160	A	160	LEU	0	-0.001	0.005	3.061	3.423	3.730	0.015	-0.008	-0.314	0.000
161	A	161	ILE	0	0.019	0.008	4.344	-5.791	-5.695	-0.001	-0.023	-0.072	0.000
190	A	190	ASN	0	-0.053	-0.034	2.986	-13.046	-11.133	0.140	-0.847	-1.206	-0.005
191	A	191	LEU	0	0.020	0.024	1.786	-43.407	-45.574	14.621	-6.119	-6.335	-0.063
192	A	192	PRO	0	0.007	0.011	2.463	3.031	3.991	0.570	-0.186	-1.344	-0.001
5	A	5	ILE	0	0.005	-0.004	7.811	0.478	0.478	0.000	0.000	0.000	0.000
6	A	6	ASN	0	0.023	0.002	10.220	0.755	0.755	0.000	0.000	0.000	0.000
7	A	7	ASP	-1	-0.868	-0.944	12.333	-18.349	-18.349	0.000	0.000	0.000	0.000
8	A	8	ILE	0	-0.045	-0.010	11.259	-0.858	-0.858	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.002	-0.008	8.091	-1.028	-1.028	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.003	0.012	6.780	0.842	0.842	0.000	0.000	0.000	0.000
11	A	11	GLY	0	0.093	0.022	5.233	-7.149	-7.149	0.000	0.000	0.000	0.000
13	A	13	ASN	0	0.036	0.018	5.753	7.477	7.477	0.000	0.000	0.000	0.000
14	A	14	SER	0	0.016	0.033	7.500	4.347	4.347	0.000	0.000	0.000	0.000
15	A	15	PRO	0	0.022	0.006	9.459	-0.004	-0.004	0.000	0.000	0.000	0.000
16	A	16	PHE	0	-0.046	-0.024	12.563	-0.530	-0.530	0.000	0.000	0.000	0.000
17	A	17	VAL	0	0.016	0.004	11.464	1.282	1.282	0.000	0.000	0.000	0.000
18	A	18	LEU	0	-0.042	-0.014	14.174	-0.093	-0.093	0.000	0.000	0.000	0.000
19	A	19	PHE	0	0.036	0.006	10.635	0.070	0.070	0.000	0.000	0.000	0.000
20	A	20	GLY	0	0.030	-0.001	16.822	0.301	0.301	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.015	0.021	20.557	-0.139	-0.139	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.014	0.008	23.593	0.371	0.371	0.000	0.000	0.000	0.000
23	A	23	ASN	0	0.010	0.007	24.529	-0.580	-0.580	0.000	0.000	0.000	0.000
24	A	24	VAL	0	-0.015	-0.015	25.244	-0.298	-0.298	0.000	0.000	0.000	0.000
25	A	25	LEU	0	0.000	0.018	24.309	0.168	0.168	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.915	-0.948	27.944	-8.542	-8.542	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.051	0.006	31.501	0.150	0.150	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.075	0.046	29.853	-0.323	-0.323	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.862	-0.931	31.135	-8.704	-8.704	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.039	-0.018	32.402	-0.172	-0.172	0.000	0.000	0.000	0.000
31	A	31	THR	0	-0.001	-0.012	26.339	-0.308	-0.308	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.006	0.000	28.001	-0.384	-0.384	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.015	-0.002	29.679	0.015	0.015	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.041	-0.027	27.604	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	35	CYS	0	-0.019	-0.004	24.432	-0.471	-0.471	0.000	0.000	0.000	0.000
36	A	36	ALA	0	0.029	0.023	26.262	-0.329	-0.329	0.000	0.000	0.000	0.000
37	A	37	HIS	0	-0.047	-0.019	28.709	-0.156	-0.156	0.000	0.000	0.000	0.000
38	A	38	TYR	0	-0.012	-0.051	22.544	-0.498	-0.498	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.022	0.014	23.218	-0.499	-0.499	0.000	0.000	0.000	0.000
40	A	40	GLU	-1	-0.907	-0.945	25.118	-10.609	-10.609	0.000	0.000	0.000	0.000
41	A	41	VAL	0	0.009	0.000	26.045	-0.171	-0.171	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.061	-0.057	21.501	-0.295	-0.295	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.911	0.956	23.392	11.747	11.747	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.833	0.911	24.954	10.243	10.243	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.049	-0.027	23.902	0.159	0.159	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.003	0.009	22.393	-0.402	-0.402	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.069	-0.034	18.465	-0.765	-0.765	0.000	0.000	0.000	0.000
48	A	48	PRO	0	0.008	0.003	15.031	0.553	0.553	0.000	0.000	0.000	0.000
49	A	49	TYR	0	0.004	-0.027	17.033	-0.125	-0.125	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.007	0.002	12.416	-0.207	-0.207	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.047	0.024	16.879	0.158	0.158	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.804	0.879	17.597	14.189	14.189	0.000	0.000	0.000	0.000
53	A	53	ALA	0	0.040	0.027	20.072	0.561	0.561	0.000	0.000	0.000	0.000
54	A	54	SER	0	-0.006	-0.008	21.302	-0.375	-0.375	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.033	0.014	20.754	0.498	0.498	0.000	0.000	0.000	0.000
56	A	56	ASP	-1	-0.838	-0.898	24.354	-9.623	-9.623	0.000	0.000	0.000	0.000
57	A	57	LYS	1	0.820	0.912	23.675	11.765	11.765	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.023	0.012	25.191	0.422	0.422	0.000	0.000	0.000	0.000
59	A	59	ASN	0	-0.064	-0.031	24.915	0.627	0.627	0.000	0.000	0.000	0.000
60	A	60	ARG	1	0.845	0.915	27.216	9.159	9.159	0.000	0.000	0.000	0.000
61	A	61	SER	0	0.029	0.018	30.177	0.094	0.094	0.000	0.000	0.000	0.000
62	A	62	SER	0	0.004	-0.009	32.901	0.330	0.330	0.000	0.000	0.000	0.000
63	A	63	ILE	0	0.004	0.010	34.395	-0.153	-0.153	0.000	0.000	0.000	0.000
64	A	64	HIS	0	0.056	0.022	35.212	-0.240	-0.240	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.028	-0.005	33.499	0.171	0.171	0.000	0.000	0.000	0.000
66	A	66	TYR	0	0.052	0.023	32.763	-0.144	-0.144	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.865	0.910	29.094	9.187	9.187	0.000	0.000	0.000	0.000
68	A	68	GLY	0	0.040	0.039	28.152	-0.427	-0.427	0.000	0.000	0.000	0.000
69	A	69	VAL	0	-0.033	-0.020	28.771	0.149	0.149	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.015	0.015	28.107	0.204	0.204	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.013	-0.019	23.558	-0.092	-0.092	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.857	-0.922	26.352	-8.988	-8.988	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.872	-0.934	28.801	-9.110	-9.110	0.000	0.000	0.000	0.000
74	A	74	GLY	0	0.012	-0.014	26.109	-0.126	-0.126	0.000	0.000	0.000	0.000
75	A	75	LEU	0	-0.013	-0.004	21.593	-0.358	-0.358	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.916	0.956	24.671	8.961	8.961	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.032	-0.014	26.526	-0.045	-0.045	0.000	0.000	0.000	0.000
78	A	78	PHE	0	-0.008	-0.018	20.933	-0.206	-0.206	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.905	-0.957	23.039	-11.162	-11.162	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.838	0.909	24.348	9.864	9.864	0.000	0.000	0.000	0.000
81	A	81	VAL	0	0.000	-0.003	22.116	0.003	0.003	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.818	0.912	17.016	14.837	14.837	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.023	-0.013	22.126	-0.107	-0.107	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.914	-0.929	25.212	-9.658	-9.658	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.006	-0.033	23.489	0.063	0.063	0.000	0.000	0.000	0.000
86	A	86	GLY	0	0.007	0.017	21.899	-0.244	-0.244	0.000	0.000	0.000	0.000
87	A	87	ILE	0	-0.065	-0.014	18.526	-0.641	-0.641	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.003	-0.006	13.926	0.368	0.368	0.000	0.000	0.000	0.000
89	A	89	VAL	0	-0.021	-0.020	16.271	0.317	0.317	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.063	-0.030	13.170	-0.789	-0.789	0.000	0.000	0.000	0.000
91	A	91	THR	0	0.021	-0.015	16.181	0.963	0.963	0.000	0.000	0.000	0.000
92	A	92	ASP	-1	-0.928	-0.924	16.624	-14.101	-14.101	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.066	0.030	16.926	0.499	0.499	0.000	0.000	0.000	0.000
94	A	94	HIS	0	-0.047	-0.042	19.463	-0.384	-0.384	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.831	-0.917	21.859	-10.171	-10.171	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.010	-0.028	20.281	-0.297	-0.297	0.000	0.000	0.000	0.000
97	A	97	HIS	0	0.013	0.005	20.727	-0.473	-0.473	0.000	0.000	0.000	0.000
98	A	98	GLN	0	-0.002	-0.002	22.195	-0.282	-0.282	0.000	0.000	0.000	0.000
99	A	99	CYS	0	-0.068	-0.021	16.854	-0.360	-0.360	0.000	0.000	0.000	0.000
100	A	100	GLN	0	0.009	-0.010	17.877	-0.164	-0.164	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.010	0.011	19.519	-0.191	-0.191	0.000	0.000	0.000	0.000
102	A	102	VAL	0	0.010	-0.006	17.448	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	103	ALA	0	-0.027	-0.009	15.574	-0.348	-0.348	0.000	0.000	0.000	0.000
104	A	104	GLU	-1	-0.869	-0.912	16.827	-12.850	-12.850	0.000	0.000	0.000	0.000
105	A	105	VAL	0	-0.033	-0.002	19.238	0.011	0.011	0.000	0.000	0.000	0.000
106	A	106	CYS	0	-0.058	-0.025	16.528	-0.185	-0.185	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.739	-0.861	13.026	-17.030	-17.030	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.063	-0.037	10.073	-1.640	-1.640	0.000	0.000	0.000	0.000
109	A	109	ILE	0	0.062	0.032	11.695	1.239	1.239	0.000	0.000	0.000	0.000
110	A	110	GLN	0	-0.001	-0.024	12.197	-1.967	-1.967	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.037	0.021	13.579	0.988	0.988	0.000	0.000	0.000	0.000
112	A	112	PRO	0	0.002	-0.007	15.301	-0.455	-0.455	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.036	0.018	18.126	0.085	0.085	0.000	0.000	0.000	0.000
114	A	114	PHE	0	-0.034	-0.030	19.063	-0.025	-0.025	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.017	0.009	19.622	0.476	0.476	0.000	0.000	0.000	0.000
116	A	116	ALA	0	0.004	0.012	15.711	-0.057	-0.057	0.000	0.000	0.000	0.000
117	A	117	ARG	1	0.952	0.973	16.534	13.701	13.701	0.000	0.000	0.000	0.000
118	A	118	GLN	0	0.004	0.001	19.163	-0.023	-0.023	0.000	0.000	0.000	0.000
119	A	119	THR	0	0.046	0.018	18.427	-0.633	-0.633	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.851	-0.915	18.256	-12.040	-12.040	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.024	-0.004	17.441	-0.142	-0.142	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.020	0.011	13.062	-0.413	-0.413	0.000	0.000	0.000	0.000
123	A	123	VAL	0	0.013	-0.005	14.037	-0.633	-0.633	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.033	-0.010	15.848	-0.177	-0.177	0.000	0.000	0.000	0.000
125	A	125	MET	0	0.024	0.002	12.442	0.002	0.002	0.000	0.000	0.000	0.000
126	A	126	ALA	0	-0.053	-0.004	10.955	-0.732	-0.732	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.960	0.968	11.879	12.705	12.705	0.000	0.000	0.000	0.000
128	A	128	THR	0	-0.029	-0.008	12.898	0.172	0.172	0.000	0.000	0.000	0.000
129	A	129	GLY	0	0.015	0.027	11.000	0.258	0.258	0.000	0.000	0.000	0.000
130	A	130	ASN	0	0.002	0.001	10.059	-1.490	-1.490	0.000	0.000	0.000	0.000
131	A	131	VAL	0	-0.018	-0.005	6.188	-1.506	-1.506	0.000	0.000	0.000	0.000
132	A	132	VAL	0	0.010	0.014	7.111	1.960	1.960	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.016	-0.022	7.953	-3.629	-3.629	0.000	0.000	0.000	0.000
134	A	134	ILE	0	0.031	0.012	9.023	2.130	2.130	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.843	0.922	11.763	15.224	15.224	0.000	0.000	0.000	0.000
136	A	136	LYS	1	0.873	0.919	15.013	18.188	18.188	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.007	-0.013	16.242	0.716	0.716	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.017	0.001	19.856	-0.353	-0.353	0.000	0.000	0.000	0.000
139	A	139	PHE	0	0.040	0.012	22.330	0.268	0.268	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.040	-0.010	18.101	0.280	0.280	0.000	0.000	0.000	0.000
141	A	141	SER	0	0.023	0.008	19.806	-0.505	-0.505	0.000	0.000	0.000	0.000
142	A	142	PRO	0	0.043	0.000	14.781	-0.319	-0.319	0.000	0.000	0.000	0.000
143	A	143	SER	0	-0.022	-0.015	14.408	-1.170	-1.170	0.000	0.000	0.000	0.000
144	A	144	GLN	0	0.048	0.033	15.789	-0.395	-0.395	0.000	0.000	0.000	0.000
145	A	145	MET	0	0.008	0.018	12.276	0.881	0.881	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.914	0.959	11.282	23.091	23.091	0.000	0.000	0.000	0.000
147	A	147	ASN	0	-0.006	-0.022	12.481	0.183	0.183	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.057	-0.019	12.445	0.687	0.687	0.000	0.000	0.000	0.000
149	A	149	VAL	0	0.002	-0.005	7.468	-0.159	-0.159	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.852	-0.927	9.704	-19.723	-19.723	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.912	0.953	12.150	15.019	15.019	0.000	0.000	0.000	0.000
152	A	152	PHE	0	-0.007	-0.013	8.711	0.769	0.769	0.000	0.000	0.000	0.000
153	A	153	HIS	0	-0.009	0.000	5.588	0.726	0.726	0.000	0.000	0.000	0.000
154	A	154	GLU	-1	-0.942	-0.971	10.215	-14.874	-14.874	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.077	-0.033	13.005	0.809	0.809	0.000	0.000	0.000	0.000
156	A	156	GLY	0	0.017	0.015	11.608	0.333	0.333	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.066	-0.038	7.062	-2.549	-2.549	0.000	0.000	0.000	0.000
158	A	158	GLY	0	0.077	0.030	4.833	0.034	0.034	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.004	0.000	6.904	3.480	3.480	0.000	0.000	0.000	0.000
163	A	163	CYS	0	-0.020	-0.001	9.492	0.189	0.189	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.771	-0.869	12.835	-16.783	-16.783	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.822	0.882	15.695	14.134	14.134	0.000	0.000	0.000	0.000
166	A	166	GLY	0	0.028	0.034	19.177	0.917	0.917	0.000	0.000	0.000	0.000
167	A	167	SER	0	-0.058	-0.047	20.845	-0.504	-0.504	0.000	0.000	0.000	0.000
168	A	168	SER	0	0.022	-0.004	23.063	0.198	0.198	0.000	0.000	0.000	0.000
169	A	169	PHE	0	-0.044	-0.012	26.859	-0.031	-0.031	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.029	0.018	28.912	0.313	0.313	0.000	0.000	0.000	0.000
171	A	171	TYR	0	-0.005	-0.014	31.809	-0.120	-0.120	0.000	0.000	0.000	0.000
172	A	172	ASP	-1	-0.893	-0.937	32.250	-9.073	-9.073	0.000	0.000	0.000	0.000
173	A	173	ASN	0	-0.031	-0.012	30.169	-0.483	-0.483	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.055	-0.023	24.202	-0.237	-0.237	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.000	0.008	23.986	0.149	0.149	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.002	-0.013	18.878	-0.442	-0.442	0.000	0.000	0.000	0.000
177	A	177	ASP	-1	-0.859	-0.924	19.338	-15.734	-15.734	0.000	0.000	0.000	0.000
178	A	178	MET	0	-0.008	-0.003	17.547	-1.301	-1.301	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.038	0.016	16.213	-1.221	-1.221	0.000	0.000	0.000	0.000
180	A	180	GLY	0	0.020	0.009	15.203	-1.221	-1.221	0.000	0.000	0.000	0.000
181	A	181	PHE	0	0.028	0.000	11.878	-1.083	-1.083	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.023	0.021	10.650	-2.809	-2.809	0.000	0.000	0.000	0.000
183	A	183	VAL	0	-0.001	-0.007	11.203	-1.655	-1.655	0.000	0.000	0.000	0.000
184	A	184	MET	0	0.002	0.020	10.169	-0.557	-0.557	0.000	0.000	0.000	0.000
185	A	185	LYS	1	0.860	0.939	6.525	30.906	30.906	0.000	0.000	0.000	0.000
186	A	186	GLN	0	-0.002	-0.002	7.315	-5.280	-5.280	0.000	0.000	0.000	0.000
187	A	187	THR	0	-0.048	-0.033	9.850	0.307	0.307	0.000	0.000	0.000	0.000
188	A	188	CYS	0	-0.043	-0.006	7.964	2.131	2.131	0.000	0.000	0.000	0.000
189	A	189	GLY	0	0.047	0.024	5.280	-3.476	-3.476	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.017	-0.001	5.453	5.542	5.542	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.025	-0.002	8.551	0.656	0.656	0.000	0.000	0.000	0.000
195	A	195	PHE	0	0.023	-0.008	11.933	0.890	0.890	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.748	-0.849	15.425	-14.802	-14.802	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.022	0.022	18.260	0.675	0.675	0.000	0.000	0.000	0.000
198	A	198	THR	0	-0.015	-0.008	21.325	0.500	0.500	0.000	0.000	0.000	0.000
199	A	199	HIS	0	-0.031	-0.030	20.846	0.977	0.977	0.000	0.000	0.000	0.000
200	A	200	SER	0	-0.001	-0.002	20.663	0.176	0.176	0.000	0.000	0.000	0.000
201	A	201	LEU	0	-0.067	-0.022	23.190	0.568	0.568	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.004	-0.002	25.641	0.013	0.013	0.000	0.000	0.000	0.000
203	A	203	THR	0	0.016	-0.009	28.080	0.441	0.441	0.000	0.000	0.000	0.000
204	A	204	ARG	1	0.956	0.960	30.810	9.119	9.119	0.000	0.000	0.000	0.000
205	A	205	ASP	-1	-0.773	-0.827	32.699	-9.545	-9.545	0.000	0.000	0.000	0.000
206	A	206	ALA	0	0.034	0.011	35.763	0.160	0.160	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.008	-0.005	37.232	0.165	0.165	0.000	0.000	0.000	0.000
208	A	208	SER	0	-0.047	-0.029	37.324	-0.058	-0.058	0.000	0.000	0.000	0.000
209	A	209	ALA	0	-0.010	-0.003	38.263	0.068	0.068	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.005	0.004	40.100	0.182	0.182	0.000	0.000	0.000	0.000
211	A	211	SER	0	0.014	0.010	37.801	-0.067	-0.067	0.000	0.000	0.000	0.000
212	A	212	GLY	0	-0.014	0.011	34.965	-0.284	-0.284	0.000	0.000	0.000	0.000
213	A	213	GLY	0	0.003	0.003	34.341	-0.018	-0.018	0.000	0.000	0.000	0.000
214	A	214	ARG	1	0.887	0.930	27.614	10.844	10.844	0.000	0.000	0.000	0.000
215	A	215	ARG	1	0.869	0.946	29.060	9.690	9.690	0.000	0.000	0.000	0.000
216	A	216	ALA	0	0.043	0.010	30.222	0.323	0.323	0.000	0.000	0.000	0.000
217	A	217	GLN	0	-0.030	-0.031	28.596	-0.358	-0.358	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.045	0.006	24.990	-0.405	-0.405	0.000	0.000	0.000	0.000
219	A	219	LEU	0	-0.026	-0.003	23.997	-0.503	-0.503	0.000	0.000	0.000	0.000
220	A	220	ASP	0	0.006	-0.007	24.138	-0.443	-0.443	0.000	0.000	0.000	0.000
221	A	221	LEU	0	0.012	0.014	22.025	-0.454	-0.454	0.000	0.000	0.000	0.000
222	A	222	ALA	0	0.016	0.004	19.898	-0.744	-0.744	0.000	0.000	0.000	0.000
223	A	223	LEU	0	-0.022	-0.008	19.120	-0.857	-0.857	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.003	0.004	19.683	-0.558	-0.558	0.000	0.000	0.000	0.000
225	A	225	GLY	0	0.038	0.011	17.173	-0.628	-0.628	0.000	0.000	0.000	0.000
226	A	226	MET	0	-0.017	0.005	13.458	-1.406	-1.406	0.000	0.000	0.000	0.000
227	A	227	ALA	0	0.012	0.017	14.926	-1.148	-1.148	0.000	0.000	0.000	0.000
228	A	228	THR	0	-0.081	-0.045	13.726	-0.926	-0.926	0.000	0.000	0.000	0.000
229	A	229	ARG	1	0.861	0.919	9.186	25.183	25.183	0.000	0.000	0.000	0.000
230	A	230	LEU	0	-0.015	0.003	9.620	-3.645	-3.645	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.031	0.019	7.221	0.751	0.751	0.000	0.000	0.000	0.000
232	A	232	GLY	0	0.038	0.006	9.294	1.297	1.297	0.000	0.000	0.000	0.000
233	A	233	LEU	0	-0.025	-0.006	12.826	0.152	0.152	0.000	0.000	0.000	0.000
234	A	234	PHE	0	-0.024	-0.011	14.988	0.307	0.307	0.000	0.000	0.000	0.000
235	A	235	LEU	0	0.019	-0.001	17.462	0.513	0.513	0.000	0.000	0.000	0.000
236	A	236	GLU	-1	-0.838	-0.919	21.166	-13.272	-13.272	0.000	0.000	0.000	0.000
237	A	237	SER	-1	-0.885	-0.892	23.583	-11.403	-11.403	0.000	0.000	0.000	0.000
238	A	256	LEU	1	0.795	0.873	30.577	10.149	10.149	0.000	0.000	0.000	0.000
239	A	257	LEU	0	0.139	0.068	24.692	-0.123	-0.123	0.000	0.000	0.000	0.000
240	A	258	GLU	-1	-0.777	-0.867	26.855	-10.931	-10.931	0.000	0.000	0.000	0.000
241	A	259	ASP	-1	-0.757	-0.873	27.416	-10.542	-10.542	0.000	0.000	0.000	0.000
242	A	260	PHE	0	-0.035	-0.016	22.579	0.044	0.044	0.000	0.000	0.000	0.000
243	A	261	LEU	0	0.055	0.013	21.446	-0.440	-0.440	0.000	0.000	0.000	0.000
244	A	262	ILE	0	0.026	0.019	22.797	-0.575	-0.575	0.000	0.000	0.000	0.000
245	A	263	ARG	1	0.894	0.955	23.990	10.791	10.791	0.000	0.000	0.000	0.000
246	A	264	ILE	0	-0.005	-0.003	18.559	-0.232	-0.232	0.000	0.000	0.000	0.000
247	A	265	LYS	1	0.860	0.930	19.176	14.922	14.922	0.000	0.000	0.000	0.000
248	A	266	ALA	0	-0.002	0.007	19.635	-0.469	-0.469	0.000	0.000	0.000	0.000
249	A	267	LEU	0	-0.013	0.004	17.677	0.026	0.026	0.000	0.000	0.000	0.000
250	A	268	ASP	-1	-0.793	-0.888	14.111	-23.754	-23.754	0.000	0.000	0.000	0.000
251	A	269	ASP	-1	-0.812	-0.901	15.675	-17.410	-17.410	0.000	0.000	0.000	0.000
252	A	270	LEU	0	-0.023	0.012	17.371	-0.258	-0.258	0.000	0.000	0.000	0.000
253	A	271	ILE	0	-0.016	-0.015	13.625	-0.509	-0.509	0.000	0.000	0.000	0.000
254	A	272	LYS	1	0.707	0.823	10.000	25.959	25.959	0.000	0.000	0.000	0.000
255	A	273	SER	0	-0.050	-0.031	12.972	-0.722	-0.722	0.000	0.000	0.000	0.000
256	A	274	GLN	0	-0.002	0.010	15.738	0.641	0.641	0.000	0.000	0.000	0.000
257	A	275	PRO	0	0.004	0.013	13.259	-1.820	-1.820	0.000	0.000	0.000	0.000
258	A	276	ILE	0	-0.024	-0.020	8.317	0.201	0.201	0.000	0.000	0.000	0.000
259	A	277	LEU	0	-0.020	-0.017	12.737	0.953	0.953	0.000	0.000	0.000	0.000
260	A	278	THR	0	-0.029	-0.017	14.652	-0.879	-0.879	0.000	0.000	0.000	0.000
261	A	279	ILE	-1	-0.928	-0.946	14.386	-16.704	-16.704	0.000	0.000	0.000	0.000

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