FMO DATABASE

FMODB ID: QL36Y

Calculation Name: 6A34-A-Xray547

Preferred Name:

Target Type:

Ligand Name: hexane-1,6-diol

Ligand 3-letter code: HEZ

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6A34

Chain ID: A

ChEMBL ID:

UniProt ID: O58433

Base Structure: X-ray

Registration Date: 2025-10-06

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	356
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5726058.971244
FMO2-HF: Nuclear repulsion	5587728.23349
FMO2-HF: Total energy	-138330.737754
FMO2-MP2: Total energy	-138736.408079

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.
-62.714	-55.392	10.869	-5.086	-13.104	-0.047

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 : 0.803 / q_NPA : 0.904

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	-0.052	-0.028	3.404	1.457	4.907	0.434	-1.383	-2.501	-0.010
149	A	149	ARG	1	0.833	0.917	4.657	26.354	26.563	-0.001	-0.013	-0.195	0.000
150	A	150	MET	0	-0.019	0.001	4.743	-2.481	-2.315	-0.001	-0.007	-0.157	0.000
152	A	152	HIS	0	0.011	-0.011	2.875	0.768	0.419	3.246	-0.900	-1.997	-0.001
153	A	153	TYR	0	-0.032	-0.025	2.450	-12.588	-8.480	4.202	-2.291	-6.019	-0.023
154	A	154	GLY	0	0.023	-0.006	3.345	1.814	1.602	0.014	0.389	-0.191	0.000
156	A	156	GLU	-1	-0.934	-0.963	2.174	-43.949	-44.047	2.976	-0.878	-2.000	-0.013
157	A	157	VAL	0	-0.087	-0.040	5.012	1.877	1.925	-0.001	-0.003	-0.044	0.000
4	A	4	ARG	1	0.839	0.895	5.188	35.839	35.839	0.000	0.000	0.000	0.000
5	A	5	TYR	0	-0.025	-0.022	7.840	2.819	2.819	0.000	0.000	0.000	0.000
6	A	6	THR	0	-0.048	-0.056	9.944	-0.581	-0.581	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.038	-0.010	12.458	0.532	0.532	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.934	0.960	14.405	14.207	14.207	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.802	-0.852	13.966	-18.882	-18.882	0.000	0.000	0.000	0.000
10	A	10	LEU	0	-0.032	-0.005	10.290	0.489	0.489	0.000	0.000	0.000	0.000
11	A	11	THR	0	-0.073	-0.072	14.626	0.803	0.803	0.000	0.000	0.000	0.000
12	A	12	LYS	1	0.878	0.946	18.096	12.364	12.364	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.040	-0.010	20.807	0.640	0.640	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.001	0.010	21.298	-0.467	-0.467	0.000	0.000	0.000	0.000
15	A	15	ARG	1	0.834	0.896	18.075	14.420	14.420	0.000	0.000	0.000	0.000
16	A	16	THR	0	-0.029	-0.015	21.359	0.657	0.657	0.000	0.000	0.000	0.000
17	A	17	VAL	0	-0.027	-0.022	23.040	0.599	0.599	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.890	-0.933	23.196	-12.141	-12.141	0.000	0.000	0.000	0.000
19	A	19	TYR	0	-0.032	-0.033	25.139	0.564	0.564	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.907	0.945	26.719	10.120	10.120	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.026	-0.026	29.352	0.147	0.147	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.980	1.005	32.646	8.611	8.611	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.025	-0.012	32.367	0.348	0.348	0.000	0.000	0.000	0.000
24	A	24	VAL	0	0.027	0.022	28.643	-0.330	-0.330	0.000	0.000	0.000	0.000
25	A	25	TYR	0	-0.029	-0.017	28.255	0.388	0.388	0.000	0.000	0.000	0.000
26	A	26	MET	0	-0.014	-0.005	27.816	-0.333	-0.333	0.000	0.000	0.000	0.000
27	A	27	ILE	0	0.001	0.019	24.474	0.368	0.368	0.000	0.000	0.000	0.000
28	A	28	ASN	0	-0.015	-0.042	28.459	-0.092	-0.092	0.000	0.000	0.000	0.000
29	A	29	GLN	0	0.027	-0.005	25.003	0.112	0.112	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.863	0.943	30.244	8.126	8.126	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.033	0.000	33.581	0.204	0.204	0.000	0.000	0.000	0.000
32	A	32	LEU	0	-0.014	0.029	27.780	0.085	0.085	0.000	0.000	0.000	0.000
33	A	33	PRO	0	-0.004	-0.019	30.524	0.104	0.104	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.913	0.962	31.930	7.503	7.503	0.000	0.000	0.000	0.000
35	A	35	GLU	-1	-0.914	-0.973	34.820	-7.757	-7.757	0.000	0.000	0.000	0.000
36	A	36	PHE	0	-0.022	-0.008	26.992	-0.169	-0.169	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.942	0.978	31.883	8.030	8.030	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.008	-0.004	28.750	-0.242	-0.242	0.000	0.000	0.000	0.000
39	A	39	GLU	-1	-0.825	-0.894	31.355	-8.045	-8.045	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.887	0.932	32.176	8.045	8.045	0.000	0.000	0.000	0.000
41	A	41	PHE	0	0.018	0.006	32.559	0.281	0.281	0.000	0.000	0.000	0.000
42	A	42	SER	0	-0.004	-0.018	34.435	-0.226	-0.226	0.000	0.000	0.000	0.000
43	A	43	LYS	1	0.868	0.929	37.026	7.258	7.258	0.000	0.000	0.000	0.000
44	A	44	VAL	0	0.050	0.021	35.872	-0.152	-0.152	0.000	0.000	0.000	0.000
45	A	45	GLU	-1	-0.831	-0.928	36.557	-7.612	-7.612	0.000	0.000	0.000	0.000
46	A	46	GLU	-1	-0.830	-0.901	37.478	-7.660	-7.660	0.000	0.000	0.000	0.000
47	A	47	VAL	0	-0.010	-0.002	31.561	-0.115	-0.115	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.046	0.020	33.640	-0.188	-0.188	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.824	-0.918	35.584	-7.563	-7.563	0.000	0.000	0.000	0.000
50	A	50	ALA	0	-0.029	-0.005	33.249	-0.016	-0.016	0.000	0.000	0.000	0.000
51	A	51	ILE	0	0.015	0.001	30.112	-0.176	-0.176	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.867	0.931	32.521	7.379	7.379	0.000	0.000	0.000	0.000
53	A	53	ASN	0	-0.067	-0.036	35.551	0.099	0.099	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.038	-0.012	31.403	-0.083	-0.083	0.000	0.000	0.000	0.000
55	A	55	THR	0	-0.013	0.004	31.480	-0.045	-0.045	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.024	0.033	26.150	-0.242	-0.242	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.773	0.873	23.541	11.714	11.714	0.000	0.000	0.000	0.000
58	A	58	GLY	0	0.077	0.046	22.935	-0.277	-0.277	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.021	0.005	21.825	0.129	0.129	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.025	0.010	18.007	0.400	0.400	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.018	0.024	20.671	0.169	0.169	0.000	0.000	0.000	0.000
62	A	62	ILE	0	0.007	-0.006	22.887	0.360	0.360	0.000	0.000	0.000	0.000
63	A	63	GLY	0	0.018	0.015	23.751	0.336	0.336	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.038	0.016	21.927	0.218	0.218	0.000	0.000	0.000	0.000
65	A	65	ALA	0	-0.051	-0.016	23.991	0.312	0.312	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.023	0.006	27.489	0.333	0.333	0.000	0.000	0.000	0.000
67	A	67	GLY	0	0.042	0.018	26.216	0.250	0.250	0.000	0.000	0.000	0.000
68	A	68	PHE	0	0.013	-0.024	22.900	0.215	0.215	0.000	0.000	0.000	0.000
69	A	69	GLY	0	0.019	0.016	28.254	0.295	0.295	0.000	0.000	0.000	0.000
70	A	70	LEU	0	-0.005	0.002	30.254	0.337	0.337	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.009	0.006	28.526	0.185	0.185	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.023	-0.003	30.681	0.228	0.228	0.000	0.000	0.000	0.000
73	A	73	TYR	0	-0.026	-0.024	33.426	0.324	0.324	0.000	0.000	0.000	0.000
74	A	74	ALA	0	-0.006	-0.006	32.937	0.261	0.261	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.875	-0.916	32.369	-9.080	-9.080	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.041	-0.023	35.673	0.280	0.280	0.000	0.000	0.000	0.000
77	A	77	SER	0	-0.032	-0.008	38.490	0.339	0.339	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.853	0.909	40.526	7.180	7.180	0.000	0.000	0.000	0.000
79	A	79	ALA	0	-0.015	0.021	42.631	0.154	0.154	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.907	0.948	44.122	6.027	6.027	0.000	0.000	0.000	0.000
81	A	81	THR	0	0.001	0.007	46.140	-0.010	-0.010	0.000	0.000	0.000	0.000
82	A	82	LYS	1	0.848	0.898	40.432	7.530	7.530	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.905	-0.939	42.686	-6.556	-6.556	0.000	0.000	0.000	0.000
84	A	84	GLU	-1	-0.786	-0.904	44.404	-6.538	-6.538	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.048	-0.021	35.965	-0.105	-0.105	0.000	0.000	0.000	0.000
86	A	86	LEU	0	0.037	0.021	38.277	-0.200	-0.200	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.853	-0.921	40.557	-6.913	-6.913	0.000	0.000	0.000	0.000
88	A	88	GLY	0	-0.079	-0.048	41.742	0.018	0.018	0.000	0.000	0.000	0.000
89	A	89	PHE	0	-0.009	-0.002	32.700	-0.130	-0.130	0.000	0.000	0.000	0.000
90	A	90	GLU	-1	-0.813	-0.905	37.235	-8.042	-8.042	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.924	0.970	38.898	6.803	6.803	0.000	0.000	0.000	0.000
92	A	92	ALA	0	0.002	0.002	36.235	-0.033	-0.033	0.000	0.000	0.000	0.000
93	A	93	TYR	0	0.011	-0.006	32.297	-0.115	-0.115	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.764	-0.887	35.164	-8.099	-8.099	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.048	-0.020	37.705	0.006	0.006	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.040	-0.017	32.257	-0.061	-0.061	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.846	0.928	33.055	8.229	8.229	0.000	0.000	0.000	0.000
98	A	98	ASN	0	-0.103	-0.056	34.117	-0.106	-0.106	0.000	0.000	0.000	0.000
99	A	99	THR	0	-0.041	-0.019	33.419	0.101	0.101	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.832	0.890	29.403	9.619	9.619	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.046	0.015	31.932	-0.307	-0.307	0.000	0.000	0.000	0.000
102	A	102	THR	0	-0.016	0.004	31.579	-0.088	-0.088	0.000	0.000	0.000	0.000
103	A	103	ALA	0	0.003	0.010	27.455	-0.288	-0.288	0.000	0.000	0.000	0.000
104	A	104	VAL	0	0.062	0.024	23.538	0.044	0.044	0.000	0.000	0.000	0.000
105	A	105	ASN	0	0.027	0.001	19.974	0.204	0.204	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.027	0.005	24.092	-0.147	-0.147	0.000	0.000	0.000	0.000
107	A	107	PHE	0	0.037	0.016	27.439	0.117	0.117	0.000	0.000	0.000	0.000
108	A	108	TRP	0	-0.008	-0.014	20.451	-0.021	-0.021	0.000	0.000	0.000	0.000
109	A	109	ALA	0	0.000	0.008	24.264	-0.034	-0.034	0.000	0.000	0.000	0.000
110	A	110	LEU	0	-0.005	0.009	25.508	0.096	0.096	0.000	0.000	0.000	0.000
111	A	111	ASN	0	0.025	0.001	28.881	0.352	0.352	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.698	0.816	19.368	14.107	14.107	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.002	0.007	26.564	0.085	0.085	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.812	0.898	28.848	8.500	8.500	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.896	0.934	29.590	9.777	9.777	0.000	0.000	0.000	0.000
116	A	116	LEU	0	-0.020	0.000	26.683	0.146	0.146	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.001	-0.014	30.075	0.150	0.150	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.886	-0.943	33.396	-8.327	-8.327	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.913	-0.938	30.786	-9.562	-9.562	0.000	0.000	0.000	0.000
120	A	120	HIS	1	0.816	0.890	30.267	9.661	9.661	0.000	0.000	0.000	0.000
121	A	121	SER	0	0.017	0.014	34.613	0.193	0.193	0.000	0.000	0.000	0.000
122	A	122	GLU	-1	-0.878	-0.937	37.994	-7.177	-7.177	0.000	0.000	0.000	0.000
123	A	123	ASP	-1	-0.861	-0.898	34.410	-8.813	-8.813	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.024	0.003	37.064	0.196	0.196	0.000	0.000	0.000	0.000
125	A	125	LEU	0	0.011	0.005	37.391	-0.181	-0.181	0.000	0.000	0.000	0.000
126	A	126	ASP	-1	-0.903	-0.960	37.008	-8.254	-8.254	0.000	0.000	0.000	0.000
127	A	127	GLU	-1	-0.744	-0.835	31.234	-10.112	-10.112	0.000	0.000	0.000	0.000
128	A	128	ILE	0	-0.006	0.001	32.675	-0.301	-0.301	0.000	0.000	0.000	0.000
129	A	129	LYS	1	0.902	0.957	32.872	7.627	7.627	0.000	0.000	0.000	0.000
130	A	130	ARG	1	0.794	0.855	27.164	10.193	10.193	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.020	-0.008	28.189	-0.467	-0.467	0.000	0.000	0.000	0.000
132	A	132	ILE	0	-0.002	0.004	27.815	-0.380	-0.380	0.000	0.000	0.000	0.000
133	A	133	VAL	0	-0.011	-0.011	27.626	-0.297	-0.297	0.000	0.000	0.000	0.000
134	A	134	GLN	0	0.009	0.011	23.857	-0.388	-0.388	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.744	-0.855	23.137	-13.417	-13.417	0.000	0.000	0.000	0.000
136	A	136	ALA	0	-0.001	-0.001	23.208	-0.406	-0.406	0.000	0.000	0.000	0.000
137	A	137	TYR	0	-0.056	-0.043	21.742	-0.122	-0.122	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.864	0.933	19.009	13.008	13.008	0.000	0.000	0.000	0.000
139	A	139	ILE	0	-0.020	-0.003	18.339	-0.670	-0.670	0.000	0.000	0.000	0.000
140	A	140	ALA	0	-0.015	-0.005	19.150	-0.359	-0.359	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.830	-0.911	16.048	-15.536	-15.536	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.749	-0.841	14.063	-16.709	-16.709	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.790	-0.910	13.186	-17.491	-17.491	0.000	0.000	0.000	0.000
144	A	144	VAL	0	-0.017	-0.001	13.295	-0.852	-0.852	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.924	-0.966	9.827	-23.033	-23.033	0.000	0.000	0.000	0.000
146	A	146	ALA	0	-0.020	-0.016	8.623	-2.805	-2.805	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.024	-0.003	8.825	-2.155	-2.155	0.000	0.000	0.000	0.000
148	A	148	LEU	0	-0.003	0.023	7.676	-0.754	-0.754	0.000	0.000	0.000	0.000
151	A	151	GLY	0	0.025	0.012	6.923	-0.277	-0.277	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.009	-0.012	5.443	1.730	1.730	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.052	-0.016	8.001	2.265	2.265	0.000	0.000	0.000	0.000
159	A	159	PRO	0	-0.005	0.008	10.482	-0.705	-0.705	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.863	-0.932	13.194	-16.712	-16.712	0.000	0.000	0.000	0.000
161	A	161	GLY	0	-0.041	-0.011	14.612	0.634	0.634	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.070	-0.048	17.637	-0.366	-0.366	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.042	0.022	14.209	-0.011	-0.011	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.023	-0.001	17.723	0.572	0.572	0.000	0.000	0.000	0.000
165	A	165	THR	0	-0.027	-0.044	17.987	-0.520	-0.520	0.000	0.000	0.000	0.000
166	A	166	HIS	1	0.801	0.863	20.005	11.539	11.539	0.000	0.000	0.000	0.000
167	A	167	CYS	-1	-0.845	-0.852	21.638	-11.532	-11.532	0.000	0.000	0.000	0.000
168	A	168	ASN	0	-0.045	-0.058	22.010	-0.183	-0.183	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.055	0.026	17.537	0.166	0.166	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.065	0.026	17.174	-0.905	-0.905	0.000	0.000	0.000	0.000
171	A	171	SER	0	-0.010	-0.015	18.185	-0.253	-0.253	0.000	0.000	0.000	0.000
172	A	172	LEU	0	0.003	-0.004	19.084	0.156	0.156	0.000	0.000	0.000	0.000
173	A	173	ALA	0	-0.039	0.000	19.822	0.529	0.529	0.000	0.000	0.000	0.000
174	A	174	THR	0	-0.073	-0.031	16.188	-0.348	-0.348	0.000	0.000	0.000	0.000
175	A	175	VAL	0	-0.009	-0.011	18.091	0.669	0.669	0.000	0.000	0.000	0.000
176	A	176	HIS	0	-0.031	-0.039	16.216	-0.163	-0.163	0.000	0.000	0.000	0.000
177	A	177	LEU	0	0.005	0.022	12.067	-0.786	-0.786	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.034	0.014	15.611	0.346	0.346	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.005	-0.009	12.756	-0.763	-0.763	0.000	0.000	0.000	0.000
180	A	180	VAL	0	0.019	0.005	12.158	-1.205	-1.205	0.000	0.000	0.000	0.000
181	A	181	GLY	0	-0.012	-0.011	13.536	-0.395	-0.395	0.000	0.000	0.000	0.000
182	A	182	SER	0	-0.034	-0.036	10.005	0.109	0.109	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.004	0.019	8.583	-0.668	-0.668	0.000	0.000	0.000	0.000
184	A	184	VAL	0	-0.008	0.000	10.192	-0.164	-0.164	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.753	0.854	13.052	15.741	15.741	0.000	0.000	0.000	0.000
186	A	186	VAL	0	-0.002	0.001	6.639	0.382	0.382	0.000	0.000	0.000	0.000
187	A	187	MET	0	0.018	0.016	9.601	0.272	0.272	0.000	0.000	0.000	0.000
188	A	188	HIS	0	-0.020	-0.007	11.150	0.376	0.376	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.841	0.935	12.663	16.785	16.785	0.000	0.000	0.000	0.000
190	A	190	ASP	-1	-0.755	-0.820	8.418	-25.793	-25.793	0.000	0.000	0.000	0.000
191	A	191	GLY	0	-0.029	-0.002	12.118	0.355	0.355	0.000	0.000	0.000	0.000
192	A	192	SER	0	-0.021	-0.017	11.713	0.539	0.539	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.027	-0.017	13.862	0.609	0.609	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.832	0.922	15.618	15.412	15.412	0.000	0.000	0.000	0.000
195	A	195	LEU	0	-0.056	-0.026	19.028	0.763	0.763	0.000	0.000	0.000	0.000
196	A	196	LEU	0	-0.003	0.012	17.305	-0.534	-0.534	0.000	0.000	0.000	0.000
197	A	197	TRP	0	-0.011	-0.026	20.150	0.809	0.809	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.025	-0.013	21.025	-0.456	-0.456	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.710	-0.842	23.936	-10.574	-10.574	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.938	-0.984	26.394	-8.878	-8.878	0.000	0.000	0.000	0.000
201	A	201	THR	0	-0.040	-0.025	26.426	-0.213	-0.213	0.000	0.000	0.000	0.000
202	A	202	ARG	1	0.805	0.922	28.924	8.060	8.060	0.000	0.000	0.000	0.000
203	A	203	PRO	0	0.035	0.017	31.529	-0.190	-0.190	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.026	-0.004	30.437	0.070	0.070	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.017	0.008	30.732	0.021	0.021	0.000	0.000	0.000	0.000
206	A	206	GLN	0	-0.009	-0.044	26.055	0.087	0.087	0.000	0.000	0.000	0.000
207	A	207	GLY	0	0.077	0.047	25.123	-0.298	-0.298	0.000	0.000	0.000	0.000
208	A	208	ALA	0	0.013	-0.012	26.175	-0.138	-0.138	0.000	0.000	0.000	0.000
209	A	209	ARG	1	0.833	0.926	29.115	9.259	9.259	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.008	-0.003	25.685	0.046	0.046	0.000	0.000	0.000	0.000
211	A	211	SER	0	-0.022	-0.022	22.326	-0.314	-0.314	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.013	0.008	23.223	-0.289	-0.289	0.000	0.000	0.000	0.000
213	A	213	TRP	0	-0.018	0.001	25.274	0.003	0.003	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.709	-0.847	19.932	-13.774	-13.774	0.000	0.000	0.000	0.000
215	A	215	TYR	0	0.050	0.014	17.648	-0.549	-0.549	0.000	0.000	0.000	0.000
216	A	216	SER	0	0.007	0.023	21.310	-0.144	-0.144	0.000	0.000	0.000	0.000
217	A	217	TYR	0	-0.006	-0.003	23.444	0.220	0.220	0.000	0.000	0.000	0.000
218	A	218	ASP	-1	-0.736	-0.846	19.401	-13.887	-13.887	0.000	0.000	0.000	0.000
219	A	219	GLY	0	-0.047	-0.019	21.105	-0.259	-0.259	0.000	0.000	0.000	0.000
220	A	220	LEU	0	-0.019	-0.005	16.571	-0.147	-0.147	0.000	0.000	0.000	0.000
221	A	221	ASN	0	-0.045	-0.027	20.502	0.873	0.873	0.000	0.000	0.000	0.000
222	A	222	VAL	0	0.050	0.018	21.656	-0.336	-0.336	0.000	0.000	0.000	0.000
223	A	223	LYS	1	0.896	0.955	23.785	10.591	10.591	0.000	0.000	0.000	0.000
224	A	224	LEU	0	0.003	0.022	25.730	-0.242	-0.242	0.000	0.000	0.000	0.000
225	A	225	ILE	0	-0.022	-0.008	26.653	0.329	0.329	0.000	0.000	0.000	0.000
226	A	226	ALA	0	0.069	0.035	29.525	-0.124	-0.124	0.000	0.000	0.000	0.000
227	A	227	ASP	-1	-0.776	-0.905	29.009	-9.708	-9.708	0.000	0.000	0.000	0.000
228	A	228	ASN	0	-0.026	-0.018	30.252	-0.190	-0.190	0.000	0.000	0.000	0.000
229	A	229	ALA	0	-0.023	-0.009	30.889	0.053	0.053	0.000	0.000	0.000	0.000
230	A	230	ALA	0	0.038	0.024	26.418	-0.104	-0.104	0.000	0.000	0.000	0.000
231	A	231	ALA	0	0.023	0.006	27.334	-0.200	-0.200	0.000	0.000	0.000	0.000
232	A	232	PHE	0	-0.013	-0.002	29.637	-0.032	-0.032	0.000	0.000	0.000	0.000
233	A	233	VAL	0	0.017	0.003	25.778	0.009	0.009	0.000	0.000	0.000	0.000
234	A	234	MET	0	-0.035	0.000	23.775	-0.279	-0.279	0.000	0.000	0.000	0.000
235	A	235	GLN	0	0.028	0.019	26.376	0.014	0.014	0.000	0.000	0.000	0.000
236	A	236	GLN	0	-0.106	-0.052	29.696	0.168	0.168	0.000	0.000	0.000	0.000
237	A	237	GLY	0	0.020	0.021	25.960	0.008	0.008	0.000	0.000	0.000	0.000
238	A	238	PHE	0	-0.055	-0.029	25.110	-0.159	-0.159	0.000	0.000	0.000	0.000
239	A	239	VAL	0	-0.035	-0.018	20.466	-0.236	-0.236	0.000	0.000	0.000	0.000
240	A	240	ASP	-1	-0.776	-0.872	17.840	-13.117	-13.117	0.000	0.000	0.000	0.000
241	A	241	ALA	0	-0.013	-0.023	15.168	-0.497	-0.497	0.000	0.000	0.000	0.000
242	A	242	ILE	0	-0.009	-0.007	17.158	0.348	0.348	0.000	0.000	0.000	0.000
243	A	243	ILE	0	-0.005	0.006	11.753	-0.681	-0.681	0.000	0.000	0.000	0.000
244	A	244	VAL	0	-0.008	0.017	15.911	0.856	0.856	0.000	0.000	0.000	0.000
245	A	245	GLY	0	0.045	0.013	15.908	-0.902	-0.902	0.000	0.000	0.000	0.000
246	A	246	ALA	0	-0.011	-0.022	17.477	0.180	0.180	0.000	0.000	0.000	0.000
247	A	247	ASP	-1	-0.885	-0.939	19.159	-12.211	-12.211	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.855	0.920	21.206	11.567	11.567	0.000	0.000	0.000	0.000
249	A	249	ILE	0	0.004	0.012	15.840	0.268	0.268	0.000	0.000	0.000	0.000
250	A	250	VAL	0	0.005	0.014	20.082	0.183	0.183	0.000	0.000	0.000	0.000
251	A	251	ALA	0	0.064	0.033	21.129	-0.489	-0.489	0.000	0.000	0.000	0.000
252	A	252	ASN	0	-0.127	-0.091	21.816	-0.503	-0.503	0.000	0.000	0.000	0.000
253	A	253	GLY	0	0.033	0.004	19.033	-0.246	-0.246	0.000	0.000	0.000	0.000
254	A	254	ASP	-1	-0.773	-0.844	19.818	-11.608	-11.608	0.000	0.000	0.000	0.000
255	A	255	PHE	0	-0.005	-0.013	19.722	-0.339	-0.339	0.000	0.000	0.000	0.000
256	A	256	ALA	0	0.026	0.027	21.970	0.395	0.395	0.000	0.000	0.000	0.000
257	A	257	ASN	0	-0.015	-0.028	21.088	-0.816	-0.816	0.000	0.000	0.000	0.000
258	A	258	LYS	1	0.915	0.961	23.380	10.581	10.581	0.000	0.000	0.000	0.000
259	A	259	ILE	0	-0.026	0.021	25.779	-0.205	-0.205	0.000	0.000	0.000	0.000
260	A	260	GLY	0	0.026	0.016	28.127	0.009	0.009	0.000	0.000	0.000	0.000
261	A	261	THR	0	-0.001	0.000	21.721	-0.362	-0.362	0.000	0.000	0.000	0.000
262	A	262	TYR	0	0.009	-0.015	24.300	-0.235	-0.235	0.000	0.000	0.000	0.000
263	A	263	MET	0	-0.050	-0.014	26.326	-0.014	-0.014	0.000	0.000	0.000	0.000
264	A	264	LEU	0	0.045	0.016	22.432	0.004	0.004	0.000	0.000	0.000	0.000
265	A	265	ALA	0	0.008	0.010	22.735	-0.159	-0.159	0.000	0.000	0.000	0.000
266	A	266	VAL	0	-0.051	-0.031	23.708	-0.077	-0.077	0.000	0.000	0.000	0.000
267	A	267	LEU	0	-0.009	-0.004	26.530	0.082	0.082	0.000	0.000	0.000	0.000
268	A	268	ALA	0	0.042	0.025	21.415	0.058	0.058	0.000	0.000	0.000	0.000
269	A	269	ARG	1	0.892	0.953	23.518	10.292	10.292	0.000	0.000	0.000	0.000
270	A	270	GLU	-1	-1.001	-0.988	24.724	-9.261	-9.261	0.000	0.000	0.000	0.000
271	A	271	HIS	0	-0.038	-0.033	25.270	0.387	0.387	0.000	0.000	0.000	0.000
272	A	272	GLY	0	-0.011	0.006	23.642	-0.100	-0.100	0.000	0.000	0.000	0.000
273	A	273	ILE	0	-0.022	-0.002	19.615	-0.475	-0.475	0.000	0.000	0.000	0.000
274	A	274	PRO	0	-0.029	-0.013	15.569	-0.080	-0.080	0.000	0.000	0.000	0.000
275	A	275	PHE	0	0.043	0.017	17.315	0.058	0.058	0.000	0.000	0.000	0.000
276	A	276	PHE	0	0.018	0.002	10.914	-0.467	-0.467	0.000	0.000	0.000	0.000
277	A	277	ALA	0	0.024	0.021	14.390	0.653	0.653	0.000	0.000	0.000	0.000
278	A	278	VAL	0	-0.029	-0.014	10.319	-1.413	-1.413	0.000	0.000	0.000	0.000
279	A	279	ALA	0	0.001	-0.008	12.309	1.235	1.235	0.000	0.000	0.000	0.000
280	A	280	PRO	0	0.041	0.019	11.654	-1.343	-1.343	0.000	0.000	0.000	0.000
281	A	281	LEU	0	0.071	0.018	10.792	1.165	1.165	0.000	0.000	0.000	0.000
282	A	282	SER	0	-0.024	-0.005	13.791	0.659	0.659	0.000	0.000	0.000	0.000
283	A	283	SER	0	-0.018	-0.013	16.176	1.082	1.082	0.000	0.000	0.000	0.000
284	A	284	ILE	0	-0.070	-0.029	14.092	0.413	0.413	0.000	0.000	0.000	0.000
285	A	285	ASP	-1	-0.803	-0.904	18.411	-11.552	-11.552	0.000	0.000	0.000	0.000
286	A	286	MET	0	-0.027	-0.025	18.120	0.247	0.247	0.000	0.000	0.000	0.000
287	A	287	GLU	-1	-0.906	-0.942	22.757	-11.355	-11.355	0.000	0.000	0.000	0.000
288	A	288	LEU	0	-0.082	-0.028	25.931	0.451	0.451	0.000	0.000	0.000	0.000
289	A	289	LYS	1	0.941	0.955	25.630	9.160	9.160	0.000	0.000	0.000	0.000
290	A	290	SER	0	-0.084	-0.051	26.241	-0.183	-0.183	0.000	0.000	0.000	0.000
291	A	291	GLY	0	0.078	0.011	26.701	0.120	0.120	0.000	0.000	0.000	0.000
292	A	292	LYS	1	0.848	0.915	27.324	9.182	9.182	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.845	-0.910	29.524	-9.380	-9.380	0.000	0.000	0.000	0.000
294	A	294	ILE	0	-0.016	-0.001	25.193	-0.043	-0.043	0.000	0.000	0.000	0.000
295	A	295	PRO	0	-0.034	-0.002	29.586	0.184	0.184	0.000	0.000	0.000	0.000
296	A	296	ILE	0	0.011	-0.004	30.790	-0.264	-0.264	0.000	0.000	0.000	0.000
297	A	297	GLU	-1	-0.803	-0.866	31.393	-8.972	-8.972	0.000	0.000	0.000	0.000
298	A	298	GLU	-1	-0.882	-0.947	33.494	-7.791	-7.791	0.000	0.000	0.000	0.000
299	A	299	ARG	1	0.792	0.868	30.102	9.194	9.194	0.000	0.000	0.000	0.000
300	A	300	SER	0	0.030	0.010	37.115	0.195	0.195	0.000	0.000	0.000	0.000
301	A	301	PRO	0	0.092	0.043	39.450	-0.152	-0.152	0.000	0.000	0.000	0.000
302	A	302	GLU	-1	-0.749	-0.845	41.578	-6.687	-6.687	0.000	0.000	0.000	0.000
303	A	303	GLU	-1	-0.903	-0.929	35.126	-8.490	-8.490	0.000	0.000	0.000	0.000
304	A	304	VAL	0	-0.013	-0.011	37.435	-0.132	-0.132	0.000	0.000	0.000	0.000
305	A	305	LEU	0	-0.006	-0.003	39.438	0.041	0.041	0.000	0.000	0.000	0.000
306	A	306	THR	0	-0.043	-0.029	40.781	0.115	0.115	0.000	0.000	0.000	0.000
307	A	307	CYS	0	0.005	-0.001	37.992	-0.273	-0.273	0.000	0.000	0.000	0.000
308	A	308	GLY	0	0.028	0.014	37.737	0.099	0.099	0.000	0.000	0.000	0.000
309	A	309	GLY	0	-0.013	-0.011	38.715	0.033	0.033	0.000	0.000	0.000	0.000
310	A	310	CYS	0	-0.034	-0.002	42.098	0.208	0.208	0.000	0.000	0.000	0.000
311	A	311	ARG	1	0.837	0.875	43.156	6.330	6.330	0.000	0.000	0.000	0.000
312	A	312	ILE	0	-0.061	-0.031	41.550	0.096	0.096	0.000	0.000	0.000	0.000
313	A	313	ALA	0	0.004	0.010	44.902	0.005	0.005	0.000	0.000	0.000	0.000
314	A	314	PRO	0	-0.019	-0.011	46.749	0.038	0.038	0.000	0.000	0.000	0.000
315	A	315	ASP	-1	-0.926	-0.963	48.373	-6.107	-6.107	0.000	0.000	0.000	0.000
316	A	316	VAL	0	-0.004	-0.009	46.299	0.107	0.107	0.000	0.000	0.000	0.000
317	A	317	PRO	0	-0.006	-0.007	46.912	-0.114	-0.114	0.000	0.000	0.000	0.000
318	A	318	VAL	0	-0.024	-0.005	40.682	-0.054	-0.054	0.000	0.000	0.000	0.000
319	A	319	TYR	0	-0.049	-0.012	36.644	-0.046	-0.046	0.000	0.000	0.000	0.000
320	A	320	ASN	0	-0.047	-0.050	35.427	-0.251	-0.251	0.000	0.000	0.000	0.000
321	A	321	PRO	0	0.040	0.041	32.932	-0.035	-0.035	0.000	0.000	0.000	0.000
322	A	322	ALA	0	0.020	-0.001	31.106	-0.159	-0.159	0.000	0.000	0.000	0.000
323	A	323	PHE	0	-0.045	-0.030	26.091	-0.275	-0.275	0.000	0.000	0.000	0.000
324	A	324	ASP	-1	-0.784	-0.879	26.426	-10.191	-10.191	0.000	0.000	0.000	0.000
325	A	325	VAL	0	0.027	0.001	25.729	-0.372	-0.372	0.000	0.000	0.000	0.000
326	A	326	THR	0	0.013	0.015	22.078	0.348	0.348	0.000	0.000	0.000	0.000
327	A	327	PRO	0	-0.049	-0.031	23.300	-0.393	-0.393	0.000	0.000	0.000	0.000
328	A	328	HIS	0	0.005	-0.032	20.631	-0.150	-0.150	0.000	0.000	0.000	0.000
329	A	329	LYS	1	0.898	0.952	20.459	9.842	9.842	0.000	0.000	0.000	0.000
330	A	330	TYR	0	-0.005	-0.008	21.983	0.394	0.394	0.000	0.000	0.000	0.000
331	A	331	LEU	0	-0.048	0.006	16.001	-0.145	-0.145	0.000	0.000	0.000	0.000
332	A	332	THR	0	-0.003	-0.001	14.402	0.207	0.207	0.000	0.000	0.000	0.000
333	A	333	GLY	0	0.017	-0.011	12.207	-0.651	-0.651	0.000	0.000	0.000	0.000
334	A	334	ILE	0	-0.041	-0.009	12.124	0.875	0.875	0.000	0.000	0.000	0.000
335	A	335	ILE	0	0.026	0.026	6.816	-1.507	-1.507	0.000	0.000	0.000	0.000
336	A	336	THR	0	0.033	0.001	7.992	1.731	1.731	0.000	0.000	0.000	0.000
337	A	337	ASP	-1	-0.817	-0.899	6.817	-27.393	-27.393	0.000	0.000	0.000	0.000
338	A	338	ARG	1	0.920	0.956	6.280	25.900	25.900	0.000	0.000	0.000	0.000
339	A	339	GLY	0	0.034	0.025	5.270	-1.884	-1.884	0.000	0.000	0.000	0.000
340	A	340	VAL	0	-0.013	0.010	5.294	3.226	3.226	0.000	0.000	0.000	0.000
341	A	341	VAL	0	-0.038	-0.012	7.694	0.099	0.099	0.000	0.000	0.000	0.000
342	A	342	TRP	0	0.096	0.035	8.489	1.814	1.814	0.000	0.000	0.000	0.000
343	A	343	PRO	0	0.034	0.030	13.667	0.520	0.520	0.000	0.000	0.000	0.000
344	A	344	PRO	0	-0.065	-0.029	17.372	-0.321	-0.321	0.000	0.000	0.000	0.000
345	A	345	PHE	0	0.067	0.016	14.382	-0.004	-0.004	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.983	1.003	18.046	11.591	11.591	0.000	0.000	0.000	0.000
347	A	347	ARG	1	0.889	0.951	19.000	15.100	15.100	0.000	0.000	0.000	0.000
348	A	348	ASN	0	-0.016	-0.030	14.587	0.065	0.065	0.000	0.000	0.000	0.000
349	A	349	LEU	0	0.071	0.039	15.010	-1.039	-1.039	0.000	0.000	0.000	0.000
350	A	350	LYS	1	0.934	0.974	16.551	12.972	12.972	0.000	0.000	0.000	0.000
351	A	351	LYS	1	0.933	0.970	15.311	17.903	17.903	0.000	0.000	0.000	0.000
352	A	352	LEU	0	-0.010	0.000	9.812	-0.292	-0.292	0.000	0.000	0.000	0.000
353	A	353	PHE	0	0.035	0.007	13.646	-0.720	-0.720	0.000	0.000	0.000	0.000
354	A	354	GLU	-1	-0.962	-0.973	16.357	-14.479	-14.479	0.000	0.000	0.000	0.000
355	A	355	VAL	0	-0.106	-0.051	11.582	0.250	0.250	0.000	0.000	0.000	0.000
356	A	356	ASN	-1	-0.960	-0.970	9.903	-23.307	-23.307	0.000	0.000	0.000	0.000

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