FMO DATABASE

FMODB ID: LG7Q9

Calculation Name: 3N2N-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion

Ligand 3-letter code: ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3N2N

Chain ID: A

ChEMBL ID:

UniProt ID: Q9H6X2

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	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2164234.270235
FMO2-HF: Nuclear repulsion	2089559.191703
FMO2-HF: Total energy	-74675.078532
FMO2-MP2: Total energy	-74893.42207

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:36:SER)

Summations of interaction energy for fragment #1(A:36:SER)

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.
-38.536	-34.059	1.659	-2.586	-3.552	0.006

Interaction energy analysis for fragmet #1(A:36:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.889 / q_NPA : 0.930

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	38	ALA	0	0.011	0.026	2.349	0.323	3.859	1.639	-2.204	-2.972	0.008
4	A	220	CYS	-1	-0.901	-0.927	4.144	-27.225	-27.061	0.004	-0.053	-0.115	0.000
105	A	140	ARG	1	0.826	0.902	3.788	46.391	46.923	0.017	-0.219	-0.331	-0.002
183	A	218	LYS	1	0.832	0.947	4.075	55.462	55.707	-0.001	-0.110	-0.134	0.000
5	A	40	TYR	0	-0.017	-0.012	5.885	-6.738	-6.738	0.000	0.000	0.000	0.000
6	A	41	GLY	0	0.026	0.007	8.962	1.839	1.839	0.000	0.000	0.000	0.000
7	A	42	GLY	0	0.042	0.027	11.790	1.787	1.787	0.000	0.000	0.000	0.000
8	A	43	PHE	0	-0.017	-0.011	12.187	-2.374	-2.374	0.000	0.000	0.000	0.000
9	A	44	ASP	-1	-0.780	-0.865	14.268	-17.170	-17.170	0.000	0.000	0.000	0.000
10	A	45	LEU	0	-0.006	-0.007	16.349	-0.690	-0.690	0.000	0.000	0.000	0.000
11	A	46	TYR	0	0.025	-0.007	16.995	1.453	1.453	0.000	0.000	0.000	0.000
12	A	47	PHE	0	0.037	0.011	20.688	-0.318	-0.318	0.000	0.000	0.000	0.000
13	A	48	ILE	0	-0.013	-0.002	22.121	0.475	0.475	0.000	0.000	0.000	0.000
14	A	49	LEU	0	-0.030	-0.020	25.146	-0.040	-0.040	0.000	0.000	0.000	0.000
15	A	50	ASP	-1	-0.748	-0.834	28.419	-9.644	-9.644	0.000	0.000	0.000	0.000
16	A	51	LYS	1	0.953	0.971	31.073	9.002	9.002	0.000	0.000	0.000	0.000
17	A	52	SER	0	0.017	-0.021	34.491	0.386	0.386	0.000	0.000	0.000	0.000
18	A	53	GLY	0	-0.049	-0.029	36.439	0.078	0.078	0.000	0.000	0.000	0.000
19	A	54	SER	0	-0.035	-0.017	35.597	0.183	0.183	0.000	0.000	0.000	0.000
20	A	55	VAL	0	0.022	0.009	33.058	0.085	0.085	0.000	0.000	0.000	0.000
21	A	56	LEU	0	-0.020	0.001	36.491	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	57	HIS	0	-0.019	-0.022	39.639	0.013	0.013	0.000	0.000	0.000	0.000
23	A	58	HIS	0	-0.034	-0.036	34.845	0.200	0.200	0.000	0.000	0.000	0.000
24	A	59	TRP	0	0.023	0.016	31.676	-0.393	-0.393	0.000	0.000	0.000	0.000
25	A	60	ASN	0	0.016	-0.002	34.245	-0.259	-0.259	0.000	0.000	0.000	0.000
26	A	61	GLU	-1	-0.892	-0.935	32.262	-9.547	-9.547	0.000	0.000	0.000	0.000
27	A	62	ILE	0	-0.014	-0.011	29.360	-0.386	-0.386	0.000	0.000	0.000	0.000
28	A	63	TYR	0	-0.069	-0.056	29.584	-0.394	-0.394	0.000	0.000	0.000	0.000
29	A	64	TYR	0	0.011	0.005	30.586	-0.311	-0.311	0.000	0.000	0.000	0.000
30	A	65	PHE	0	0.015	0.010	23.083	-0.351	-0.351	0.000	0.000	0.000	0.000
31	A	66	VAL	0	-0.009	-0.007	25.967	-0.530	-0.530	0.000	0.000	0.000	0.000
32	A	67	GLU	-1	-0.855	-0.903	26.877	-9.735	-9.735	0.000	0.000	0.000	0.000
33	A	68	GLN	0	-0.017	-0.010	27.770	-0.260	-0.260	0.000	0.000	0.000	0.000
34	A	69	LEU	0	-0.039	-0.022	21.718	-0.323	-0.323	0.000	0.000	0.000	0.000
35	A	70	ALA	0	0.009	-0.001	24.216	-0.371	-0.371	0.000	0.000	0.000	0.000
36	A	71	HIS	0	-0.031	-0.015	25.893	0.016	0.016	0.000	0.000	0.000	0.000
37	A	72	LYS	1	0.850	0.930	23.087	13.335	13.335	0.000	0.000	0.000	0.000
38	A	73	PHE	0	-0.076	-0.037	20.407	-0.441	-0.441	0.000	0.000	0.000	0.000
39	A	74	ILE	0	0.061	0.027	23.267	-0.213	-0.213	0.000	0.000	0.000	0.000
40	A	75	SER	0	-0.038	-0.019	20.027	0.343	0.343	0.000	0.000	0.000	0.000
41	A	76	PRO	0	0.059	0.017	21.360	-0.498	-0.498	0.000	0.000	0.000	0.000
42	A	77	GLN	0	0.007	0.012	16.608	0.203	0.203	0.000	0.000	0.000	0.000
43	A	78	LEU	0	-0.076	-0.018	16.719	-1.133	-1.133	0.000	0.000	0.000	0.000
44	A	79	ARG	1	0.806	0.866	17.013	17.307	17.307	0.000	0.000	0.000	0.000
45	A	80	MET	0	-0.003	-0.004	19.359	-0.530	-0.530	0.000	0.000	0.000	0.000
46	A	81	SER	0	-0.036	-0.025	21.821	0.437	0.437	0.000	0.000	0.000	0.000
47	A	82	PHE	0	0.009	0.002	23.945	-0.301	-0.301	0.000	0.000	0.000	0.000
48	A	83	ILE	0	-0.030	-0.010	23.926	0.344	0.344	0.000	0.000	0.000	0.000
49	A	84	VAL	0	0.019	0.015	27.703	-0.051	-0.051	0.000	0.000	0.000	0.000
50	A	85	PHE	0	0.001	-0.009	27.980	0.019	0.019	0.000	0.000	0.000	0.000
51	A	86	SER	0	0.005	-0.006	31.964	0.041	0.041	0.000	0.000	0.000	0.000
52	A	87	THR	0	-0.023	-0.029	34.822	-0.126	-0.126	0.000	0.000	0.000	0.000
53	A	88	ARG	1	0.906	0.965	34.589	8.796	8.796	0.000	0.000	0.000	0.000
54	A	89	GLY	0	0.055	0.021	30.641	-0.033	-0.033	0.000	0.000	0.000	0.000
55	A	90	THR	0	-0.069	-0.049	31.221	0.157	0.157	0.000	0.000	0.000	0.000
56	A	91	THR	0	0.003	-0.003	26.798	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	92	LEU	0	-0.026	0.012	29.327	0.159	0.159	0.000	0.000	0.000	0.000
58	A	93	MET	0	0.015	0.030	25.857	0.324	0.324	0.000	0.000	0.000	0.000
59	A	94	LYS	1	0.950	0.976	26.326	11.103	11.103	0.000	0.000	0.000	0.000
60	A	95	LEU	0	-0.031	-0.001	18.721	0.101	0.101	0.000	0.000	0.000	0.000
61	A	96	THR	0	-0.013	-0.001	23.191	0.110	0.110	0.000	0.000	0.000	0.000
62	A	97	GLU	-1	-0.897	-0.951	21.720	-13.030	-13.030	0.000	0.000	0.000	0.000
63	A	98	ASP	-1	-0.790	-0.890	23.405	-10.270	-10.270	0.000	0.000	0.000	0.000
64	A	99	ARG	1	0.819	0.867	22.006	13.291	13.291	0.000	0.000	0.000	0.000
65	A	100	GLU	-1	-0.808	-0.846	28.745	-8.849	-8.849	0.000	0.000	0.000	0.000
66	A	101	GLN	0	-0.043	-0.028	29.087	0.199	0.199	0.000	0.000	0.000	0.000
67	A	102	ILE	0	-0.008	-0.009	24.694	0.050	0.050	0.000	0.000	0.000	0.000
68	A	103	ARG	1	0.752	0.835	29.116	8.854	8.854	0.000	0.000	0.000	0.000
69	A	104	GLN	0	0.000	-0.003	32.570	0.120	0.120	0.000	0.000	0.000	0.000
70	A	105	GLY	0	0.055	0.018	30.905	0.151	0.151	0.000	0.000	0.000	0.000
71	A	106	LEU	0	-0.014	-0.006	29.258	-0.014	-0.014	0.000	0.000	0.000	0.000
72	A	107	GLU	-1	-0.833	-0.908	32.603	-8.326	-8.326	0.000	0.000	0.000	0.000
73	A	108	GLU	-1	-1.037	-1.026	34.593	-8.658	-8.658	0.000	0.000	0.000	0.000
74	A	109	LEU	0	-0.010	-0.009	29.252	0.139	0.139	0.000	0.000	0.000	0.000
75	A	110	GLN	0	-0.007	-0.005	33.995	0.240	0.240	0.000	0.000	0.000	0.000
76	A	111	LYS	1	0.877	0.947	36.538	8.373	8.373	0.000	0.000	0.000	0.000
77	A	112	VAL	0	-0.054	-0.012	34.495	0.182	0.182	0.000	0.000	0.000	0.000
78	A	113	LEU	0	-0.003	0.001	37.754	0.081	0.081	0.000	0.000	0.000	0.000
79	A	114	PRO	0	-0.034	-0.015	37.247	-0.051	-0.051	0.000	0.000	0.000	0.000
80	A	115	GLY	0	0.004	0.003	38.609	0.290	0.290	0.000	0.000	0.000	0.000
81	A	116	GLY	0	-0.027	0.007	39.120	-0.149	-0.149	0.000	0.000	0.000	0.000
82	A	117	ASP	-1	-0.883	-0.925	37.590	-8.123	-8.123	0.000	0.000	0.000	0.000
83	A	118	THR	0	0.050	0.013	32.085	-0.018	-0.018	0.000	0.000	0.000	0.000
84	A	119	TYR	0	0.005	-0.003	32.582	-0.214	-0.214	0.000	0.000	0.000	0.000
85	A	120	MET	0	-0.007	0.008	25.914	-0.247	-0.247	0.000	0.000	0.000	0.000
86	A	121	HIS	0	-0.027	-0.023	26.887	-0.155	-0.155	0.000	0.000	0.000	0.000
87	A	122	GLU	-1	-0.804	-0.886	27.074	-9.930	-9.930	0.000	0.000	0.000	0.000
88	A	123	GLY	0	-0.006	-0.011	27.185	-0.095	-0.095	0.000	0.000	0.000	0.000
89	A	124	PHE	0	0.035	0.003	20.045	-0.446	-0.446	0.000	0.000	0.000	0.000
90	A	125	GLU	-1	-0.830	-0.894	23.192	-11.459	-11.459	0.000	0.000	0.000	0.000
91	A	126	ARG	1	0.761	0.855	24.878	10.602	10.602	0.000	0.000	0.000	0.000
92	A	127	ALA	0	0.012	0.018	20.775	-0.149	-0.149	0.000	0.000	0.000	0.000
93	A	128	SER	0	0.000	-0.013	20.383	-0.700	-0.700	0.000	0.000	0.000	0.000
94	A	129	GLU	-1	-0.859	-0.918	21.189	-11.795	-11.795	0.000	0.000	0.000	0.000
95	A	130	GLN	0	-0.087	-0.046	21.759	0.308	0.308	0.000	0.000	0.000	0.000
96	A	131	ILE	0	0.057	0.031	15.682	-0.193	-0.193	0.000	0.000	0.000	0.000
97	A	132	TYR	0	-0.015	-0.006	17.550	-0.414	-0.414	0.000	0.000	0.000	0.000
98	A	133	TYR	0	-0.054	-0.026	19.649	0.157	0.157	0.000	0.000	0.000	0.000
99	A	134	GLU	-1	-0.776	-0.893	16.756	-15.441	-15.441	0.000	0.000	0.000	0.000
100	A	135	ASN	0	-0.016	-0.014	14.171	-1.027	-1.027	0.000	0.000	0.000	0.000
101	A	136	ARG	1	0.861	0.937	15.789	13.301	13.301	0.000	0.000	0.000	0.000
102	A	137	GLN	0	-0.056	-0.016	17.241	0.808	0.808	0.000	0.000	0.000	0.000
103	A	138	GLY	0	-0.029	-0.008	14.533	0.051	0.051	0.000	0.000	0.000	0.000
104	A	139	TYR	0	-0.006	0.002	12.664	-1.468	-1.468	0.000	0.000	0.000	0.000
106	A	141	THR	0	0.026	0.012	9.286	-1.183	-1.183	0.000	0.000	0.000	0.000
107	A	142	ALA	0	-0.031	-0.016	9.454	-2.732	-2.732	0.000	0.000	0.000	0.000
108	A	143	SER	0	0.028	0.022	10.664	2.754	2.754	0.000	0.000	0.000	0.000
109	A	144	VAL	0	-0.033	-0.016	12.395	-1.261	-1.261	0.000	0.000	0.000	0.000
110	A	145	ILE	0	0.021	0.015	14.788	1.202	1.202	0.000	0.000	0.000	0.000
111	A	146	ILE	0	-0.026	-0.011	17.872	-0.523	-0.523	0.000	0.000	0.000	0.000
112	A	147	ALA	0	0.009	0.007	20.463	0.582	0.582	0.000	0.000	0.000	0.000
113	A	148	LEU	0	-0.025	-0.001	23.478	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	149	THR	0	0.013	-0.039	26.594	0.294	0.294	0.000	0.000	0.000	0.000
115	A	150	ASP	-1	-0.726	-0.838	29.202	-9.532	-9.532	0.000	0.000	0.000	0.000
116	A	151	GLY	0	-0.024	-0.015	29.849	-0.054	-0.054	0.000	0.000	0.000	0.000
117	A	152	GLU	-1	-0.901	-0.942	30.534	-8.570	-8.570	0.000	0.000	0.000	0.000
118	A	153	LEU	0	-0.067	-0.034	29.376	0.139	0.139	0.000	0.000	0.000	0.000
119	A	154	HIS	0	0.032	0.006	33.394	-0.043	-0.043	0.000	0.000	0.000	0.000
120	A	155	GLU	-1	-0.908	-0.956	33.996	-9.115	-9.115	0.000	0.000	0.000	0.000
121	A	156	ASP	-1	-0.890	-0.948	32.887	-9.167	-9.167	0.000	0.000	0.000	0.000
122	A	157	LEU	0	-0.023	-0.009	32.350	-0.302	-0.302	0.000	0.000	0.000	0.000
123	A	158	PHE	0	-0.001	0.017	26.593	-0.479	-0.479	0.000	0.000	0.000	0.000
124	A	159	PHE	0	0.012	0.015	28.163	-0.540	-0.540	0.000	0.000	0.000	0.000
125	A	160	TYR	0	-0.011	-0.016	27.870	-0.458	-0.458	0.000	0.000	0.000	0.000
126	A	161	SER	0	0.001	-0.029	26.400	-0.397	-0.397	0.000	0.000	0.000	0.000
127	A	162	GLU	-1	-0.908	-0.954	23.389	-13.373	-13.373	0.000	0.000	0.000	0.000
128	A	163	ARG	1	0.884	0.955	22.841	10.501	10.501	0.000	0.000	0.000	0.000
129	A	164	GLU	-1	-0.871	-0.956	22.906	-13.210	-13.210	0.000	0.000	0.000	0.000
130	A	165	ALA	0	0.005	0.015	20.274	-0.644	-0.644	0.000	0.000	0.000	0.000
131	A	166	ASN	0	0.019	0.014	18.666	-1.746	-1.746	0.000	0.000	0.000	0.000
132	A	167	ARG	1	0.921	0.967	18.351	14.904	14.904	0.000	0.000	0.000	0.000
133	A	168	SER	0	0.018	-0.002	17.935	-0.430	-0.430	0.000	0.000	0.000	0.000
134	A	169	ARG	1	0.802	0.889	14.349	16.839	16.839	0.000	0.000	0.000	0.000
135	A	170	ASP	-1	-0.946	-0.968	13.850	-19.470	-19.470	0.000	0.000	0.000	0.000
136	A	171	LEU	0	-0.157	-0.070	15.676	-0.026	-0.026	0.000	0.000	0.000	0.000
137	A	172	GLY	0	-0.001	0.005	11.609	-0.421	-0.421	0.000	0.000	0.000	0.000
138	A	173	ALA	0	-0.054	-0.027	11.227	-1.750	-1.750	0.000	0.000	0.000	0.000
139	A	174	ILE	0	-0.040	-0.013	8.317	-0.423	-0.423	0.000	0.000	0.000	0.000
140	A	175	VAL	0	0.007	0.000	12.664	1.205	1.205	0.000	0.000	0.000	0.000
141	A	176	TYR	0	-0.026	-0.018	13.006	-0.926	-0.926	0.000	0.000	0.000	0.000
142	A	177	ALA	0	-0.017	0.004	18.240	0.530	0.530	0.000	0.000	0.000	0.000
143	A	178	VAL	0	-0.033	-0.022	22.021	-0.202	-0.202	0.000	0.000	0.000	0.000
144	A	179	GLY	0	0.068	0.032	24.613	0.329	0.329	0.000	0.000	0.000	0.000
145	A	180	VAL	0	-0.026	-0.016	27.934	0.086	0.086	0.000	0.000	0.000	0.000
146	A	181	LYS	1	0.758	0.855	31.325	8.744	8.744	0.000	0.000	0.000	0.000
147	A	182	ASP	-1	-0.939	-0.961	33.210	-9.146	-9.146	0.000	0.000	0.000	0.000
148	A	183	PHE	0	0.013	0.035	26.787	-0.051	-0.051	0.000	0.000	0.000	0.000
149	A	184	ASN	0	0.028	-0.003	29.872	-0.411	-0.411	0.000	0.000	0.000	0.000
150	A	185	GLU	-1	-0.884	-0.954	24.673	-12.959	-12.959	0.000	0.000	0.000	0.000
151	A	186	THR	0	-0.035	-0.031	25.256	-0.501	-0.501	0.000	0.000	0.000	0.000
152	A	187	GLN	0	-0.026	0.000	26.103	-0.393	-0.393	0.000	0.000	0.000	0.000
153	A	188	LEU	0	0.051	0.017	24.342	-0.343	-0.343	0.000	0.000	0.000	0.000
154	A	189	ALA	0	-0.049	-0.025	21.470	-0.643	-0.643	0.000	0.000	0.000	0.000
155	A	190	ARG	1	0.910	0.978	21.110	11.645	11.645	0.000	0.000	0.000	0.000
156	A	191	ILE	0	-0.015	0.008	21.691	-0.321	-0.321	0.000	0.000	0.000	0.000
157	A	192	ALA	0	0.021	0.003	18.548	-0.756	-0.756	0.000	0.000	0.000	0.000
158	A	193	ASP	-1	-0.806	-0.915	13.089	-22.384	-22.384	0.000	0.000	0.000	0.000
159	A	194	SER	0	-0.081	-0.060	15.864	-0.542	-0.542	0.000	0.000	0.000	0.000
160	A	195	LYS	1	1.044	1.016	17.600	15.075	15.075	0.000	0.000	0.000	0.000
161	A	196	ASP	-1	-0.865	-0.910	16.108	-17.683	-17.683	0.000	0.000	0.000	0.000
162	A	197	HIS	1	0.765	0.889	12.355	21.278	21.278	0.000	0.000	0.000	0.000
163	A	198	VAL	0	0.022	0.016	17.568	0.251	0.251	0.000	0.000	0.000	0.000
164	A	199	PHE	0	0.026	0.016	17.730	-0.181	-0.181	0.000	0.000	0.000	0.000
165	A	200	PRO	0	0.061	0.039	23.563	0.279	0.279	0.000	0.000	0.000	0.000
166	A	201	VAL	0	0.042	0.005	26.550	-0.339	-0.339	0.000	0.000	0.000	0.000
167	A	202	ASN	0	-0.046	-0.035	27.750	-0.078	-0.078	0.000	0.000	0.000	0.000
168	A	203	ASP	-1	-0.943	-0.959	24.324	-12.884	-12.884	0.000	0.000	0.000	0.000
169	A	204	GLY	0	0.019	-0.008	22.687	-0.547	-0.547	0.000	0.000	0.000	0.000
170	A	205	PHE	0	0.032	0.021	22.209	-0.652	-0.652	0.000	0.000	0.000	0.000
171	A	206	GLN	0	0.019	0.003	22.731	-0.345	-0.345	0.000	0.000	0.000	0.000
172	A	207	ALA	0	0.007	0.010	19.379	-0.634	-0.634	0.000	0.000	0.000	0.000
173	A	208	LEU	0	0.021	-0.002	17.032	-1.141	-1.141	0.000	0.000	0.000	0.000
174	A	209	GLN	0	0.043	0.045	18.282	-0.762	-0.762	0.000	0.000	0.000	0.000
175	A	210	GLY	0	-0.015	-0.004	18.119	-0.339	-0.339	0.000	0.000	0.000	0.000
176	A	211	ILE	0	-0.020	-0.013	12.902	-1.179	-1.179	0.000	0.000	0.000	0.000
177	A	212	ILE	0	0.028	0.012	14.006	-1.492	-1.492	0.000	0.000	0.000	0.000
178	A	213	HIS	0	0.041	0.022	15.979	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	214	SER	0	-0.062	-0.027	11.984	-0.746	-0.746	0.000	0.000	0.000	0.000
180	A	215	ILE	0	0.004	-0.006	10.178	-1.697	-1.697	0.000	0.000	0.000	0.000
181	A	216	LEU	0	0.012	0.013	12.032	-0.463	-0.463	0.000	0.000	0.000	0.000
182	A	217	LYS	1	0.840	0.929	14.275	17.454	17.454	0.000	0.000	0.000	0.000
184	A	219	SER	0	-0.003	-0.020	9.750	-2.051	-2.051	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:36:SER)