FMO DATABASE

FMODB ID: 87MMY

Calculation Name: 6B0B-A-Xray547

Preferred Name:

Target Type:

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6B0B

Chain ID: A

ChEMBL ID:

UniProt ID: Q6NTF7

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	180
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2104989.003854
FMO2-HF: Nuclear repulsion	2028096.093616
FMO2-HF: Total energy	-76892.910238
FMO2-MP2: Total energy	-77110.866664

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:3:LEU)

Summations of interaction energy for fragment #1(A:3:LEU)

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.
-76.633	-74.95	27.266	-16.461	-12.488	-0.165

Interaction energy analysis for fragmet #1(A:3:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.793 / q_NPA : 0.886

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	5	THR	0	0.043	0.028	3.858	0.849	2.128	-0.019	-0.634	-0.627	0.001
44	A	46	TYR	0	-0.046	-0.030	2.257	3.754	4.491	1.073	-0.439	-1.370	-0.001
146	A	148	PHE	0	-0.021	-0.017	3.840	-5.049	-4.702	0.000	-0.071	-0.276	0.000
147	A	149	VAL	0	-0.095	-0.045	2.317	-32.661	-30.986	2.532	-2.199	-2.008	-0.029
148	A	150	ASP	-1	-0.787	-0.875	1.805	-130.791	-133.360	23.681	-13.000	-8.112	-0.135
149	A	151	HIS	0	0.011	0.009	4.044	8.424	8.638	-0.001	-0.118	-0.095	-0.001
4	A	6	ALA	0	0.090	0.036	6.976	1.955	1.955	0.000	0.000	0.000	0.000
5	A	7	GLU	-1	-0.886	-0.961	9.325	-18.475	-18.475	0.000	0.000	0.000	0.000
6	A	8	THR	0	0.026	-0.005	8.564	2.638	2.638	0.000	0.000	0.000	0.000
7	A	9	PHE	0	0.083	0.052	8.589	1.817	1.817	0.000	0.000	0.000	0.000
8	A	10	ARG	1	0.907	0.961	10.110	20.823	20.823	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.063	-0.025	13.359	2.044	2.044	0.000	0.000	0.000	0.000
10	A	12	GLN	0	-0.026	-0.004	11.487	2.629	2.629	0.000	0.000	0.000	0.000
11	A	13	PHE	0	0.072	0.027	8.658	1.536	1.536	0.000	0.000	0.000	0.000
12	A	14	ASN	0	-0.070	-0.003	13.888	2.192	2.192	0.000	0.000	0.000	0.000
13	A	15	ASN	0	-0.036	-0.026	16.960	-0.203	-0.203	0.000	0.000	0.000	0.000
14	A	16	LYS	1	0.840	0.916	19.800	13.096	13.096	0.000	0.000	0.000	0.000
15	A	17	ARG	1	0.960	0.971	23.243	10.563	10.563	0.000	0.000	0.000	0.000
16	A	18	ARG	1	0.979	0.992	26.489	10.417	10.417	0.000	0.000	0.000	0.000
17	A	19	LEU	0	0.023	0.020	22.576	-0.228	-0.228	0.000	0.000	0.000	0.000
18	A	20	ARG	1	0.836	0.900	21.207	14.459	14.459	0.000	0.000	0.000	0.000
19	A	21	ARG	1	1.012	0.995	24.081	12.155	12.155	0.000	0.000	0.000	0.000
20	A	22	PRO	0	0.066	0.044	22.089	0.412	0.412	0.000	0.000	0.000	0.000
21	A	23	TYR	0	0.002	-0.009	23.886	-0.324	-0.324	0.000	0.000	0.000	0.000
22	A	24	TYR	0	-0.015	-0.021	22.966	-0.055	-0.055	0.000	0.000	0.000	0.000
23	A	25	PRO	0	0.032	0.035	19.373	-0.128	-0.128	0.000	0.000	0.000	0.000
24	A	26	ARG	1	0.892	0.956	17.079	14.037	14.037	0.000	0.000	0.000	0.000
25	A	27	LYS	1	0.922	0.969	11.995	23.702	23.702	0.000	0.000	0.000	0.000
26	A	28	ALA	0	-0.010	-0.011	14.703	-0.610	-0.610	0.000	0.000	0.000	0.000
27	A	29	LEU	0	-0.007	-0.010	8.235	-0.478	-0.478	0.000	0.000	0.000	0.000
28	A	30	LEU	0	0.013	0.018	10.688	1.466	1.466	0.000	0.000	0.000	0.000
29	A	31	CYS	0	-0.033	-0.015	7.432	-3.481	-3.481	0.000	0.000	0.000	0.000
30	A	32	TYR	0	0.037	0.020	8.493	2.209	2.209	0.000	0.000	0.000	0.000
31	A	33	GLN	0	0.060	0.033	9.351	-5.535	-5.535	0.000	0.000	0.000	0.000
32	A	34	LEU	0	0.032	0.021	11.278	2.066	2.066	0.000	0.000	0.000	0.000
33	A	35	THR	0	-0.033	-0.053	13.292	-0.555	-0.555	0.000	0.000	0.000	0.000
34	A	36	PRO	0	0.050	0.029	14.879	1.057	1.057	0.000	0.000	0.000	0.000
35	A	37	GLN	0	-0.018	-0.022	18.025	-0.039	-0.039	0.000	0.000	0.000	0.000
36	A	38	ASN	0	-0.034	-0.020	19.861	0.003	0.003	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.068	0.038	20.768	0.639	0.639	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.058	-0.022	18.646	-0.384	-0.384	0.000	0.000	0.000	0.000
39	A	41	THR	0	-0.022	-0.004	14.608	-0.467	-0.467	0.000	0.000	0.000	0.000
40	A	42	PRO	0	-0.042	-0.016	11.909	-0.220	-0.220	0.000	0.000	0.000	0.000
41	A	43	THR	0	0.038	0.015	9.542	-1.033	-1.033	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.811	0.883	5.474	38.892	38.892	0.000	0.000	0.000	0.000
43	A	45	GLY	0	0.038	0.031	4.850	-2.916	-2.916	0.000	0.000	0.000	0.000
45	A	47	PHE	0	0.057	0.039	6.706	0.344	0.344	0.000	0.000	0.000	0.000
46	A	48	GLU	-1	-0.858	-0.923	9.305	-25.596	-25.596	0.000	0.000	0.000	0.000
47	A	49	ASN	0	0.005	-0.013	10.787	0.908	0.908	0.000	0.000	0.000	0.000
48	A	50	LYS	1	0.898	0.942	10.864	23.138	23.138	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.933	0.943	15.139	17.039	17.039	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.871	-0.926	18.503	-13.099	-13.099	0.000	0.000	0.000	0.000
51	A	53	CYS	0	-0.014	0.015	17.245	0.425	0.425	0.000	0.000	0.000	0.000
52	A	54	HIS	1	0.882	0.927	16.677	13.783	13.783	0.000	0.000	0.000	0.000
53	A	55	ALA	0	0.085	0.032	12.771	0.092	0.092	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.851	-0.942	14.203	-18.053	-18.053	0.000	0.000	0.000	0.000
55	A	57	ILE	0	0.057	0.025	16.735	0.105	0.105	0.000	0.000	0.000	0.000
56	A	58	CYS	0	-0.082	-0.036	13.105	0.203	0.203	0.000	0.000	0.000	0.000
57	A	59	PHE	0	0.010	0.005	12.931	-0.131	-0.131	0.000	0.000	0.000	0.000
58	A	60	ILE	0	0.011	0.012	14.205	0.109	0.109	0.000	0.000	0.000	0.000
59	A	61	ASN	0	0.007	-0.016	17.301	0.898	0.898	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.885	-0.927	9.815	-24.018	-24.018	0.000	0.000	0.000	0.000
61	A	63	ILE	0	-0.013	-0.012	13.540	0.388	0.388	0.000	0.000	0.000	0.000
62	A	64	LYS	1	0.883	0.951	15.803	14.164	14.164	0.000	0.000	0.000	0.000
63	A	65	SER	0	-0.048	-0.035	16.262	0.957	0.957	0.000	0.000	0.000	0.000
64	A	66	MET	0	-0.068	-0.025	13.394	-0.364	-0.364	0.000	0.000	0.000	0.000
65	A	67	GLY	0	-0.004	0.016	15.307	0.233	0.233	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.024	-0.019	17.446	-0.692	-0.692	0.000	0.000	0.000	0.000
67	A	69	ASP	-1	-0.800	-0.898	19.767	-13.702	-13.702	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.920	-0.978	22.416	-11.915	-11.915	0.000	0.000	0.000	0.000
69	A	71	THR	0	-0.042	-0.012	24.846	0.374	0.374	0.000	0.000	0.000	0.000
70	A	72	GLN	0	-0.010	-0.017	21.951	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	73	CYS	0	-0.017	0.002	23.507	-0.156	-0.156	0.000	0.000	0.000	0.000
72	A	74	TYR	0	-0.022	-0.008	17.692	-0.454	-0.454	0.000	0.000	0.000	0.000
73	A	75	GLN	0	0.016	0.021	19.095	-0.040	-0.040	0.000	0.000	0.000	0.000
74	A	76	VAL	0	-0.001	0.018	14.548	-1.160	-1.160	0.000	0.000	0.000	0.000
75	A	77	THR	0	0.025	0.008	13.347	1.306	1.306	0.000	0.000	0.000	0.000
76	A	78	CYS	0	-0.026	-0.009	12.996	-2.146	-2.146	0.000	0.000	0.000	0.000
77	A	79	TYR	0	-0.048	-0.032	11.054	1.839	1.839	0.000	0.000	0.000	0.000
78	A	80	LEU	0	0.032	0.005	11.272	-2.256	-2.256	0.000	0.000	0.000	0.000
79	A	81	THR	0	0.003	0.002	11.724	1.285	1.285	0.000	0.000	0.000	0.000
80	A	82	TRP	0	-0.045	-0.043	14.335	2.499	2.499	0.000	0.000	0.000	0.000
81	A	83	SER	0	0.031	0.010	17.351	-0.379	-0.379	0.000	0.000	0.000	0.000
82	A	84	PRO	0	0.045	0.048	18.936	0.035	0.035	0.000	0.000	0.000	0.000
83	A	85	CYS	0	-0.049	-0.022	20.364	0.703	0.703	0.000	0.000	0.000	0.000
84	A	86	SER	0	0.040	0.007	23.537	-0.158	-0.158	0.000	0.000	0.000	0.000
85	A	87	SER	0	0.032	0.016	25.795	-0.139	-0.139	0.000	0.000	0.000	0.000
86	A	88	CYS	0	-0.010	-0.010	20.835	-0.030	-0.030	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.029	0.026	22.720	-0.319	-0.319	0.000	0.000	0.000	0.000
88	A	90	TRP	0	0.016	-0.001	24.033	0.103	0.103	0.000	0.000	0.000	0.000
89	A	91	GLU	-1	-0.900	-0.951	23.012	-12.429	-12.429	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.048	-0.024	18.894	-0.198	-0.198	0.000	0.000	0.000	0.000
91	A	93	VAL	0	0.002	0.001	22.861	-0.092	-0.092	0.000	0.000	0.000	0.000
92	A	94	ASP	-1	-0.833	-0.913	26.098	-10.126	-10.126	0.000	0.000	0.000	0.000
93	A	95	PHE	0	-0.035	-0.024	19.353	0.141	0.141	0.000	0.000	0.000	0.000
94	A	96	ILE	0	-0.029	-0.023	21.669	-0.082	-0.082	0.000	0.000	0.000	0.000
95	A	97	LYS	1	0.879	0.932	24.631	10.254	10.254	0.000	0.000	0.000	0.000
96	A	98	ALA	0	-0.043	-0.002	26.089	0.356	0.356	0.000	0.000	0.000	0.000
97	A	99	HIS	1	0.779	0.897	23.670	12.474	12.474	0.000	0.000	0.000	0.000
98	A	100	ASP	-1	-0.832	-0.913	25.113	-10.719	-10.719	0.000	0.000	0.000	0.000
99	A	101	HIS	0	-0.007	0.014	23.519	0.097	0.097	0.000	0.000	0.000	0.000
100	A	102	LEU	0	-0.047	-0.030	18.736	-0.729	-0.729	0.000	0.000	0.000	0.000
101	A	103	ASN	0	0.012	0.013	21.996	0.575	0.575	0.000	0.000	0.000	0.000
102	A	104	LEU	0	0.003	0.000	17.490	-0.837	-0.837	0.000	0.000	0.000	0.000
103	A	105	ARG	1	0.906	0.960	16.746	17.883	17.883	0.000	0.000	0.000	0.000
104	A	106	ILE	0	0.007	-0.003	17.052	-1.184	-1.184	0.000	0.000	0.000	0.000
105	A	107	PHE	0	0.041	0.008	16.199	0.702	0.702	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.005	0.012	15.775	-1.254	-1.254	0.000	0.000	0.000	0.000
107	A	109	SER	0	-0.006	-0.009	15.657	0.850	0.850	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.847	0.925	17.590	14.406	14.406	0.000	0.000	0.000	0.000
109	A	111	LEU	0	0.047	0.016	20.290	-0.231	-0.231	0.000	0.000	0.000	0.000
110	A	112	TYR	0	-0.078	-0.033	20.813	0.584	0.584	0.000	0.000	0.000	0.000
111	A	113	TYR	0	0.089	0.050	22.704	0.290	0.290	0.000	0.000	0.000	0.000
112	A	114	HIS	0	-0.043	-0.029	25.565	0.327	0.327	0.000	0.000	0.000	0.000
113	A	115	TRP	0	-0.011	-0.018	26.812	0.314	0.314	0.000	0.000	0.000	0.000
114	A	116	CYS	0	0.004	0.031	30.729	0.254	0.254	0.000	0.000	0.000	0.000
115	A	117	LYS	1	1.002	0.984	32.027	7.828	7.828	0.000	0.000	0.000	0.000
116	A	118	PRO	0	0.091	0.043	31.489	-0.088	-0.088	0.000	0.000	0.000	0.000
117	A	119	GLN	0	-0.003	-0.016	25.650	-0.612	-0.612	0.000	0.000	0.000	0.000
118	A	120	GLN	0	-0.035	-0.006	28.267	-0.210	-0.210	0.000	0.000	0.000	0.000
119	A	121	ASP	-1	-0.828	-0.936	30.359	-9.806	-9.806	0.000	0.000	0.000	0.000
120	A	122	GLY	0	-0.013	-0.003	28.773	-0.125	-0.125	0.000	0.000	0.000	0.000
121	A	123	LEU	0	-0.015	-0.010	24.491	-0.369	-0.369	0.000	0.000	0.000	0.000
122	A	124	ARG	1	0.810	0.896	26.775	9.245	9.245	0.000	0.000	0.000	0.000
123	A	125	LEU	0	0.041	0.037	29.443	0.034	0.034	0.000	0.000	0.000	0.000
124	A	126	LEU	0	-0.007	0.024	22.939	0.050	0.050	0.000	0.000	0.000	0.000
125	A	127	CYS	0	-0.065	-0.036	26.469	0.105	0.105	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.023	0.020	27.677	0.185	0.185	0.000	0.000	0.000	0.000
127	A	129	SER	0	-0.092	-0.059	29.433	0.210	0.210	0.000	0.000	0.000	0.000
128	A	130	GLN	0	0.048	0.010	26.411	0.097	0.097	0.000	0.000	0.000	0.000
129	A	131	VAL	0	-0.031	-0.001	21.689	-0.364	-0.364	0.000	0.000	0.000	0.000
130	A	132	PRO	0	0.011	0.006	22.761	0.169	0.169	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.002	0.005	21.799	-0.775	-0.775	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.871	-0.947	21.432	-11.802	-11.802	0.000	0.000	0.000	0.000
133	A	135	VAL	0	-0.037	-0.022	20.439	-0.596	-0.596	0.000	0.000	0.000	0.000
134	A	136	MET	0	-0.053	-0.008	16.843	0.660	0.660	0.000	0.000	0.000	0.000
135	A	137	GLY	0	0.019	-0.010	19.029	0.925	0.925	0.000	0.000	0.000	0.000
136	A	138	PHE	0	0.022	-0.009	18.556	-0.537	-0.537	0.000	0.000	0.000	0.000
137	A	139	PRO	0	0.036	0.025	17.534	-0.950	-0.950	0.000	0.000	0.000	0.000
138	A	140	GLU	-1	-0.766	-0.882	15.349	-17.307	-17.307	0.000	0.000	0.000	0.000
139	A	141	PHE	0	-0.043	-0.044	13.605	-1.715	-1.715	0.000	0.000	0.000	0.000
140	A	142	ALA	0	-0.030	-0.013	12.841	-1.654	-1.654	0.000	0.000	0.000	0.000
141	A	143	ASP	-1	-0.769	-0.868	12.151	-22.324	-22.324	0.000	0.000	0.000	0.000
142	A	144	CYS	0	-0.094	-0.049	9.434	-3.878	-3.878	0.000	0.000	0.000	0.000
143	A	145	TRP	0	-0.050	-0.028	7.922	-5.470	-5.470	0.000	0.000	0.000	0.000
144	A	146	GLU	-1	-0.893	-0.950	7.474	-32.373	-32.373	0.000	0.000	0.000	0.000
145	A	147	ASN	0	-0.027	0.001	7.268	-2.883	-2.883	0.000	0.000	0.000	0.000
150	A	152	GLU	-1	-0.922	-0.977	6.453	-31.197	-31.197	0.000	0.000	0.000	0.000
151	A	153	LYS	1	0.931	0.967	9.051	25.948	25.948	0.000	0.000	0.000	0.000
152	A	154	PRO	0	-0.002	0.011	10.461	2.400	2.400	0.000	0.000	0.000	0.000
153	A	155	LEU	0	0.063	0.022	11.755	-1.156	-1.156	0.000	0.000	0.000	0.000
154	A	156	SER	0	-0.015	-0.003	12.507	0.875	0.875	0.000	0.000	0.000	0.000
155	A	157	PHE	0	-0.028	-0.026	14.300	-0.184	-0.184	0.000	0.000	0.000	0.000
156	A	158	ASN	0	-0.039	-0.033	12.895	2.440	2.440	0.000	0.000	0.000	0.000
157	A	159	PRO	0	0.040	0.044	14.569	-0.935	-0.935	0.000	0.000	0.000	0.000
158	A	160	TYR	0	0.116	0.039	16.541	-0.227	-0.227	0.000	0.000	0.000	0.000
159	A	161	LYS	1	0.901	0.961	18.277	14.519	14.519	0.000	0.000	0.000	0.000
160	A	162	MET	0	0.030	0.012	14.581	1.096	1.096	0.000	0.000	0.000	0.000
161	A	163	LEU	0	0.065	0.043	17.715	0.247	0.247	0.000	0.000	0.000	0.000
162	A	164	GLU	-1	-0.808	-0.895	20.192	-11.593	-11.593	0.000	0.000	0.000	0.000
163	A	165	GLU	-1	-0.802	-0.890	20.054	-12.816	-12.816	0.000	0.000	0.000	0.000
164	A	166	LEU	0	0.029	0.040	17.199	0.250	0.250	0.000	0.000	0.000	0.000
165	A	167	ASP	-1	-0.848	-0.902	20.055	-11.912	-11.912	0.000	0.000	0.000	0.000
166	A	168	LYS	1	0.715	0.830	23.696	12.325	12.325	0.000	0.000	0.000	0.000
167	A	169	ASN	0	-0.041	-0.032	20.120	0.101	0.101	0.000	0.000	0.000	0.000
168	A	170	SER	0	0.075	0.043	21.669	0.564	0.564	0.000	0.000	0.000	0.000
169	A	171	ARG	1	1.004	1.004	23.221	11.527	11.527	0.000	0.000	0.000	0.000
170	A	172	ALA	0	-0.096	-0.045	26.206	0.577	0.577	0.000	0.000	0.000	0.000
171	A	173	ILE	0	-0.044	-0.027	22.011	0.508	0.508	0.000	0.000	0.000	0.000
172	A	174	LYS	1	0.945	0.982	22.729	13.594	13.594	0.000	0.000	0.000	0.000
173	A	175	ARG	1	0.934	0.954	25.487	10.507	10.507	0.000	0.000	0.000	0.000
174	A	176	ARG	1	0.836	0.919	27.586	10.597	10.597	0.000	0.000	0.000	0.000
175	A	177	LEU	0	0.026	0.014	24.146	0.265	0.265	0.000	0.000	0.000	0.000
176	A	178	ASP	-1	-0.820	-0.929	27.301	-11.027	-11.027	0.000	0.000	0.000	0.000
177	A	179	ARG	1	0.898	0.942	29.732	9.307	9.307	0.000	0.000	0.000	0.000
178	A	180	ILE	0	-0.071	-0.016	28.010	0.201	0.201	0.000	0.000	0.000	0.000
179	A	181	LYS	1	0.873	0.942	26.765	11.588	11.588	0.000	0.000	0.000	0.000
180	A	182	GLN	-1	-0.881	-0.905	31.150	-8.626	-8.626	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:3:LEU)