FMO DATABASE

FMODB ID: 136JZ

Calculation Name: 4M5B-A-Xray549

Preferred Name:

Target Type:

Ligand Name: hexane-1,6-diol | nickel (ii) ion

Ligand 3-letter code: HEZ | NI

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4M5B

Chain ID: A

ChEMBL ID:

UniProt ID: Q8R9C0

Base Structure: X-ray

Registration Date: 2025-10-12

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	214
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-2261850.528062
FMO2-HF: Nuclear repulsion	2183202.000833
FMO2-HF: Total energy	-78648.527228
FMO2-MP2: Total energy	-78875.623173

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.
-168.898	-158.857	46.562	-20.328	-36.275	-0.212

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 : 0.725 / q_NPA : 0.874

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	0.038	0.015	3.903	0.334	1.408	-0.005	-0.396	-0.672	0.001
57	A	57	ASN	0	-0.107	-0.048	4.618	-3.817	-3.763	-0.001	-0.005	-0.047	0.000
60	A	60	ILE	0	-0.027	-0.004	4.097	1.150	1.299	-0.001	-0.016	-0.133	0.000
64	A	64	THR	0	0.006	-0.014	2.786	-2.021	-0.524	0.481	-0.889	-1.089	-0.009
65	A	65	THR	0	0.062	0.029	1.945	-18.694	-17.793	5.733	-3.276	-3.357	-0.048
66	A	66	ALA	0	-0.008	-0.006	2.208	-32.033	-30.976	6.785	-3.731	-4.111	-0.043
67	A	67	HIS	0	0.049	0.007	2.106	-23.857	-24.500	9.302	-3.842	-4.817	-0.051
68	A	68	ALA	0	0.013	0.024	4.303	-4.554	-4.384	-0.001	-0.018	-0.152	0.000
69	A	69	ILE	0	-0.015	-0.036	2.462	-4.379	-3.720	0.524	-0.175	-1.007	0.000
112	A	112	ASN	0	-0.045	-0.039	3.501	-3.026	-2.563	0.244	-0.198	-0.508	0.000
113	A	113	MET	0	-0.016	-0.015	2.782	-3.383	-7.070	9.630	-1.259	-4.684	0.002
114	A	114	ALA	0	-0.009	-0.003	4.970	0.758	0.836	0.004	-0.055	-0.028	0.000
117	A	117	ALA	0	0.003	0.011	4.319	0.774	0.885	-0.001	-0.020	-0.091	0.000
147	A	147	ILE	0	-0.017	-0.003	2.443	-1.474	-1.783	2.393	-0.300	-1.785	-0.001
148	A	148	ASN	0	-0.009	-0.031	2.471	-9.788	-8.599	1.363	-1.022	-1.529	-0.019
149	A	149	ALA	0	0.006	0.010	5.182	-0.222	-0.167	-0.001	-0.004	-0.049	0.000
150	A	150	ALA	0	-0.001	0.003	2.465	-0.416	-0.009	1.563	-0.495	-1.475	0.002
151	A	151	ALA	0	0.008	0.015	2.340	-2.325	-0.764	2.282	-0.981	-2.863	-0.006
152	A	152	LEU	0	0.040	0.006	3.368	1.002	0.567	0.072	0.669	-0.306	-0.001
154	A	154	THR	0	0.040	-0.004	2.325	-4.518	-2.665	2.014	-1.333	-2.535	-0.012
155	A	155	ALA	0	-0.013	-0.012	4.882	1.529	1.554	-0.001	-0.011	-0.013	0.000
186	A	186	MET	0	-0.018	0.013	2.109	-2.929	-2.634	2.297	-1.055	-1.537	-0.002
190	A	190	HIS	0	-0.035	-0.042	2.825	-19.533	-16.016	1.886	-1.916	-3.487	-0.025
4	A	4	PRO	0	0.031	0.016	6.415	3.693	3.693	0.000	0.000	0.000	0.000
5	A	5	GLU	-1	-0.701	-0.856	9.598	-20.873	-20.873	0.000	0.000	0.000	0.000
6	A	6	GLY	0	-0.037	-0.014	13.086	0.078	0.078	0.000	0.000	0.000	0.000
7	A	7	TYR	0	0.005	0.000	8.325	-0.284	-0.284	0.000	0.000	0.000	0.000
8	A	8	LEU	0	-0.008	-0.008	9.100	0.402	0.402	0.000	0.000	0.000	0.000
9	A	9	SER	0	0.048	0.038	12.920	0.499	0.499	0.000	0.000	0.000	0.000
10	A	10	PRO	0	0.032	0.010	15.784	-0.664	-0.664	0.000	0.000	0.000	0.000
11	A	11	GLN	0	0.039	0.017	17.723	-0.558	-0.558	0.000	0.000	0.000	0.000
12	A	12	THR	0	0.018	0.012	12.293	0.069	0.069	0.000	0.000	0.000	0.000
13	A	13	CYS	0	-0.052	-0.021	13.093	-0.944	-0.944	0.000	0.000	0.000	0.000
14	A	14	ALA	0	0.003	0.007	14.159	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	15	VAL	0	-0.011	-0.003	15.578	0.314	0.314	0.000	0.000	0.000	0.000
16	A	16	MET	0	0.008	0.006	10.070	0.720	0.720	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.016	0.004	13.200	-0.294	-0.294	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.044	-0.027	14.823	0.447	0.447	0.000	0.000	0.000	0.000
19	A	19	ALA	0	-0.001	0.007	13.970	0.636	0.636	0.000	0.000	0.000	0.000
20	A	20	MET	0	-0.013	0.005	11.631	0.145	0.145	0.000	0.000	0.000	0.000
21	A	21	VAL	0	0.035	0.023	14.388	0.452	0.452	0.000	0.000	0.000	0.000
22	A	22	PRO	0	-0.002	0.005	17.830	0.552	0.552	0.000	0.000	0.000	0.000
23	A	23	VAL	0	0.033	0.023	13.639	0.555	0.555	0.000	0.000	0.000	0.000
24	A	24	LEU	0	0.029	0.010	14.315	0.528	0.528	0.000	0.000	0.000	0.000
25	A	25	THR	0	-0.037	-0.023	17.736	0.803	0.803	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.073	-0.038	20.012	0.666	0.666	0.000	0.000	0.000	0.000
27	A	27	ALA	0	0.023	0.004	17.473	0.446	0.446	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.031	0.018	19.616	0.348	0.348	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.928	0.965	22.295	11.382	11.382	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.890	0.956	21.577	12.039	12.039	0.000	0.000	0.000	0.000
31	A	31	VAL	0	0.056	0.047	20.609	0.341	0.341	0.000	0.000	0.000	0.000
32	A	32	ASN	0	-0.055	-0.022	23.677	0.495	0.495	0.000	0.000	0.000	0.000
33	A	33	LYS	1	0.931	0.969	26.802	9.980	9.980	0.000	0.000	0.000	0.000
34	A	34	SER	0	-0.080	-0.065	25.010	0.149	0.149	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.008	0.016	21.179	-0.080	-0.080	0.000	0.000	0.000	0.000
36	A	36	ASP	-1	-0.832	-0.918	26.791	-9.428	-9.428	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.938	0.939	28.230	8.675	8.675	0.000	0.000	0.000	0.000
38	A	38	LYS	1	0.899	0.953	29.105	8.997	8.997	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.795	-0.883	24.883	-11.019	-11.019	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.027	-0.019	23.793	-0.577	-0.577	0.000	0.000	0.000	0.000
41	A	41	PRO	0	0.005	-0.006	22.897	-0.605	-0.605	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.050	0.036	21.557	-0.508	-0.508	0.000	0.000	0.000	0.000
43	A	43	MET	0	-0.028	0.000	18.820	-0.579	-0.579	0.000	0.000	0.000	0.000
44	A	44	ALA	0	0.013	0.023	17.956	-1.060	-1.060	0.000	0.000	0.000	0.000
45	A	45	ILE	0	0.017	0.005	18.468	-0.791	-0.791	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.033	0.007	16.193	-0.758	-0.758	0.000	0.000	0.000	0.000
47	A	47	SER	0	-0.043	-0.039	14.007	-1.370	-1.370	0.000	0.000	0.000	0.000
48	A	48	ALA	0	0.037	0.018	13.822	-1.454	-1.454	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.009	0.012	12.689	-0.975	-0.975	0.000	0.000	0.000	0.000
50	A	50	ALA	0	0.036	0.008	9.966	-1.216	-1.216	0.000	0.000	0.000	0.000
51	A	51	PHE	0	-0.049	-0.025	9.655	-3.304	-3.304	0.000	0.000	0.000	0.000
52	A	52	THR	0	0.003	-0.014	10.457	-1.480	-1.480	0.000	0.000	0.000	0.000
53	A	53	ILE	0	-0.032	-0.020	8.750	-0.842	-0.842	0.000	0.000	0.000	0.000
54	A	54	MET	0	-0.094	-0.024	5.559	-4.605	-4.605	0.000	0.000	0.000	0.000
55	A	55	MET	0	0.007	0.019	6.733	-3.306	-3.306	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.049	-0.008	9.339	1.234	1.234	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.040	0.024	5.939	5.709	5.709	0.000	0.000	0.000	0.000
59	A	59	PRO	0	0.027	0.000	5.707	-8.476	-8.476	0.000	0.000	0.000	0.000
61	A	61	PRO	0	0.007	0.000	7.580	0.487	0.487	0.000	0.000	0.000	0.000
62	A	62	GLY	0	0.029	0.017	10.614	0.424	0.424	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.010	-0.022	6.514	0.760	0.760	0.000	0.000	0.000	0.000
70	A	70	GLY	0	0.050	0.018	6.691	2.855	2.855	0.000	0.000	0.000	0.000
71	A	71	ALA	0	0.003	0.000	6.934	2.075	2.075	0.000	0.000	0.000	0.000
72	A	72	THR	0	0.028	0.005	8.828	2.382	2.382	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.010	0.038	10.871	1.474	1.474	0.000	0.000	0.000	0.000
74	A	74	LEU	0	0.033	0.046	12.434	1.468	1.468	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.005	-0.005	12.184	1.159	1.159	0.000	0.000	0.000	0.000
76	A	76	THR	0	-0.122	-0.084	14.122	1.204	1.204	0.000	0.000	0.000	0.000
77	A	77	THR	0	-0.059	-0.038	16.613	0.812	0.812	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.008	0.007	16.357	0.672	0.672	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.043	0.029	17.832	0.589	0.589	0.000	0.000	0.000	0.000
80	A	80	PRO	0	-0.017	-0.021	14.265	-0.460	-0.460	0.000	0.000	0.000	0.000
81	A	81	TRP	0	-0.004	-0.009	14.838	-0.588	-0.588	0.000	0.000	0.000	0.000
82	A	82	ALA	0	0.077	0.047	16.899	-0.382	-0.382	0.000	0.000	0.000	0.000
83	A	83	ALA	0	0.024	0.019	12.923	-0.442	-0.442	0.000	0.000	0.000	0.000
84	A	84	SER	0	-0.011	-0.014	12.224	-0.905	-0.905	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.003	0.013	13.221	-0.816	-0.816	0.000	0.000	0.000	0.000
86	A	86	SER	0	-0.012	-0.018	14.718	-0.198	-0.198	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.023	0.006	8.628	-0.617	-0.617	0.000	0.000	0.000	0.000
88	A	88	THR	0	0.024	-0.015	10.510	-1.749	-1.749	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.030	-0.006	11.811	-0.202	-0.202	0.000	0.000	0.000	0.000
90	A	90	ALA	0	0.014	0.012	10.697	0.104	0.104	0.000	0.000	0.000	0.000
91	A	91	LEU	0	0.004	-0.005	5.991	-1.104	-1.104	0.000	0.000	0.000	0.000
92	A	92	PHE	0	-0.014	-0.005	9.852	0.045	0.045	0.000	0.000	0.000	0.000
93	A	93	ILE	0	0.015	0.000	13.222	0.621	0.621	0.000	0.000	0.000	0.000
94	A	94	GLN	0	0.032	0.017	8.243	-1.687	-1.687	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.023	0.016	10.962	0.534	0.534	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.046	-0.035	12.519	1.115	1.115	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.066	-0.027	15.582	1.163	1.163	0.000	0.000	0.000	0.000
98	A	98	PHE	0	-0.031	-0.021	12.690	0.663	0.663	0.000	0.000	0.000	0.000
99	A	99	GLY	0	0.002	0.027	12.974	-0.213	-0.213	0.000	0.000	0.000	0.000
100	A	100	ASP	-1	-0.933	-0.964	6.566	-46.000	-46.000	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.014	-0.026	8.278	-2.014	-2.014	0.000	0.000	0.000	0.000
102	A	102	GLY	0	-0.035	-0.024	8.867	3.042	3.042	0.000	0.000	0.000	0.000
103	A	103	ILE	0	0.020	-0.004	11.098	-0.757	-0.757	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.033	-0.027	13.927	0.627	0.627	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.007	-0.007	9.351	0.090	0.090	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.002	0.011	9.063	-2.361	-2.361	0.000	0.000	0.000	0.000
107	A	107	GLY	0	-0.005	0.016	9.683	-0.590	-0.590	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.034	0.018	8.016	0.157	0.157	0.000	0.000	0.000	0.000
109	A	109	ASN	0	0.044	0.028	4.849	-7.526	-7.526	0.000	0.000	0.000	0.000
110	A	110	SER	0	0.002	-0.018	5.449	-1.409	-1.409	0.000	0.000	0.000	0.000
111	A	111	PHE	0	0.027	-0.005	8.256	0.932	0.932	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.019	-0.007	8.303	2.327	2.327	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.008	0.001	6.662	0.868	0.868	0.000	0.000	0.000	0.000
118	A	118	PRO	0	-0.015	0.000	6.248	1.411	1.411	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.016	-0.020	9.825	1.751	1.751	0.000	0.000	0.000	0.000
120	A	120	VAL	0	-0.018	0.003	8.801	1.262	1.262	0.000	0.000	0.000	0.000
121	A	121	GLY	0	0.059	0.040	9.594	0.873	0.873	0.000	0.000	0.000	0.000
122	A	122	TYR	0	-0.015	-0.016	10.695	1.539	1.539	0.000	0.000	0.000	0.000
123	A	123	GLY	0	-0.002	-0.004	13.866	0.944	0.944	0.000	0.000	0.000	0.000
124	A	124	ILE	0	0.005	0.008	12.144	0.934	0.934	0.000	0.000	0.000	0.000
125	A	125	TYR	0	0.035	0.017	14.552	0.971	0.971	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.889	0.931	16.302	12.828	12.828	0.000	0.000	0.000	0.000
127	A	127	LEU	0	0.024	0.028	17.698	0.637	0.637	0.000	0.000	0.000	0.000
128	A	128	MET	0	0.009	0.022	17.088	0.627	0.627	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.005	0.006	19.891	0.545	0.545	0.000	0.000	0.000	0.000
130	A	130	SER	0	-0.116	-0.064	22.354	0.624	0.624	0.000	0.000	0.000	0.000
131	A	131	LEU	0	0.011	0.000	21.351	0.508	0.508	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.860	0.928	24.572	9.984	9.984	0.000	0.000	0.000	0.000
133	A	133	LEU	0	0.050	0.044	20.013	0.114	0.114	0.000	0.000	0.000	0.000
134	A	134	ASN	0	0.057	0.027	22.420	-0.351	-0.351	0.000	0.000	0.000	0.000
135	A	135	LYS	1	1.001	0.990	20.813	11.076	11.076	0.000	0.000	0.000	0.000
136	A	136	VAL	0	0.073	0.063	19.062	-0.631	-0.631	0.000	0.000	0.000	0.000
137	A	137	LEU	0	0.043	0.013	17.679	-0.879	-0.879	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.028	-0.024	16.911	-0.615	-0.615	0.000	0.000	0.000	0.000
139	A	139	SER	0	-0.046	-0.029	14.945	-0.769	-0.769	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.023	0.014	13.118	-1.212	-1.212	0.000	0.000	0.000	0.000
141	A	141	ILE	0	0.014	-0.003	12.189	-1.372	-1.372	0.000	0.000	0.000	0.000
142	A	142	GLY	0	0.009	-0.002	11.715	-0.770	-0.770	0.000	0.000	0.000	0.000
143	A	143	GLY	0	0.026	-0.001	8.912	-1.186	-1.186	0.000	0.000	0.000	0.000
144	A	144	TYR	0	-0.041	-0.026	7.368	-2.413	-2.413	0.000	0.000	0.000	0.000
145	A	145	VAL	0	0.025	0.007	7.504	-1.998	-1.998	0.000	0.000	0.000	0.000
146	A	146	GLY	0	0.018	0.014	7.077	-0.810	-0.810	0.000	0.000	0.000	0.000
153	A	153	ALA	0	-0.036	-0.012	6.102	1.359	1.359	0.000	0.000	0.000	0.000
156	A	156	ILE	0	-0.005	-0.001	7.007	2.779	2.779	0.000	0.000	0.000	0.000
157	A	157	GLU	-1	-0.860	-0.933	7.885	-26.996	-26.996	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.003	0.003	5.479	1.765	1.765	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.015	0.002	9.395	2.001	2.001	0.000	0.000	0.000	0.000
160	A	160	LEU	0	0.002	-0.010	11.937	1.816	1.816	0.000	0.000	0.000	0.000
161	A	161	GLN	0	-0.047	-0.022	12.236	2.326	2.326	0.000	0.000	0.000	0.000
162	A	162	PRO	0	0.016	0.010	14.574	1.195	1.195	0.000	0.000	0.000	0.000
163	A	163	LEU	0	-0.027	-0.001	17.211	0.949	0.949	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.042	-0.026	16.950	0.912	0.912	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.005	-0.001	16.604	0.765	0.765	0.000	0.000	0.000	0.000
166	A	166	HIS	1	0.892	0.948	19.669	12.476	12.476	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.025	0.003	22.357	0.481	0.481	0.000	0.000	0.000	0.000
168	A	168	ALA	0	0.023	0.009	25.968	-0.120	-0.120	0.000	0.000	0.000	0.000
169	A	169	ASN	0	-0.014	-0.005	28.136	0.343	0.343	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.017	0.018	25.055	-0.046	-0.046	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.011	-0.005	22.513	-0.388	-0.388	0.000	0.000	0.000	0.000
172	A	172	PRO	0	-0.009	-0.005	17.934	0.198	0.198	0.000	0.000	0.000	0.000
173	A	173	LEU	0	-0.021	-0.005	19.662	0.270	0.270	0.000	0.000	0.000	0.000
174	A	174	TYR	0	0.001	0.005	14.950	0.331	0.331	0.000	0.000	0.000	0.000
175	A	175	PHE	0	0.001	0.005	9.244	0.019	0.019	0.000	0.000	0.000	0.000
176	A	176	PRO	0	-0.004	-0.009	13.128	0.742	0.742	0.000	0.000	0.000	0.000
177	A	177	TYR	0	-0.014	0.001	11.695	1.472	1.472	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.085	0.033	13.025	-0.930	-0.930	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.016	0.008	12.157	-1.081	-1.081	0.000	0.000	0.000	0.000
180	A	180	ASN	0	-0.020	-0.014	13.262	-1.222	-1.222	0.000	0.000	0.000	0.000
181	A	181	VAL	0	-0.033	0.001	12.226	0.424	0.424	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.042	0.023	9.112	-1.236	-1.236	0.000	0.000	0.000	0.000
183	A	183	ILE	0	0.002	-0.002	8.703	-3.102	-3.102	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.011	-0.009	10.061	-1.692	-1.692	0.000	0.000	0.000	0.000
185	A	185	ALA	0	0.023	0.022	9.364	-0.511	-0.511	0.000	0.000	0.000	0.000
187	A	187	MET	0	-0.005	0.010	6.418	-4.027	-4.027	0.000	0.000	0.000	0.000
188	A	188	PHE	0	0.045	0.032	8.081	0.670	0.670	0.000	0.000	0.000	0.000
189	A	189	ALA	0	0.046	0.039	6.832	0.889	0.889	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.011	0.024	6.133	2.127	2.127	0.000	0.000	0.000	0.000
192	A	192	THR	0	-0.042	-0.029	9.493	1.768	1.768	0.000	0.000	0.000	0.000
193	A	193	VAL	0	0.022	0.014	9.321	1.350	1.350	0.000	0.000	0.000	0.000
194	A	194	ALA	0	-0.003	0.000	5.415	1.124	1.124	0.000	0.000	0.000	0.000
195	A	195	GLY	0	0.040	0.015	7.032	0.506	0.506	0.000	0.000	0.000	0.000
196	A	196	ILE	0	-0.001	0.000	7.720	2.304	2.304	0.000	0.000	0.000	0.000
197	A	197	VAL	0	0.016	0.006	9.253	1.527	1.527	0.000	0.000	0.000	0.000
198	A	198	GLU	-1	-0.727	-0.854	6.630	-29.217	-29.217	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.043	-0.009	8.776	2.062	2.062	0.000	0.000	0.000	0.000
200	A	200	VAL	0	0.010	0.002	11.711	1.525	1.525	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.020	0.005	10.672	1.241	1.241	0.000	0.000	0.000	0.000
202	A	202	THR	0	-0.060	-0.045	10.913	1.079	1.079	0.000	0.000	0.000	0.000
203	A	203	GLY	0	0.009	-0.001	13.585	1.048	1.048	0.000	0.000	0.000	0.000
204	A	204	LEU	0	0.002	0.005	16.508	0.929	0.929	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.022	0.005	16.393	0.766	0.766	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.031	-0.022	16.943	0.806	0.806	0.000	0.000	0.000	0.000
207	A	207	TYR	0	-0.058	-0.033	19.401	0.442	0.442	0.000	0.000	0.000	0.000
208	A	208	TYR	0	0.031	0.026	21.450	0.480	0.480	0.000	0.000	0.000	0.000
209	A	209	LEU	0	-0.028	-0.001	19.514	0.432	0.432	0.000	0.000	0.000	0.000
210	A	210	LEU	0	-0.115	-0.054	22.349	0.544	0.544	0.000	0.000	0.000	0.000
211	A	211	GLU	-1	-0.841	-0.907	25.291	-9.875	-9.875	0.000	0.000	0.000	0.000
212	A	212	HIS	1	0.737	0.846	26.721	10.802	10.802	0.000	0.000	0.000	0.000
213	A	213	HIS	0	-0.038	-0.020	28.060	0.299	0.299	0.000	0.000	0.000	0.000
214	A	214	HIS	-1	-0.832	-0.904	27.009	-10.878	-10.878	0.000	0.000	0.000	0.000

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