FMO DATABASE

FMODB ID: YRNM2

Calculation Name: 2CC0-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetate ion

Ligand 3-letter code: ACT

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2CC0

Chain ID: A

ChEMBL ID:

UniProt ID: Q54413

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	191
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2014952.172923
FMO2-HF: Nuclear repulsion	1942574.582929
FMO2-HF: Total energy	-72377.589994
FMO2-MP2: Total energy	-72586.104658

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:ALA)

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

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.
-34.57	-33.231	12.973	-7.859	-6.452	-0.09

Interaction energy analysis for fragmet #1(A:1:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.794 / q_NPA : 0.883

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	CYS	0	0.015	0.012	3.072	6.594	8.177	0.037	-0.703	-0.917	-0.002
4	A	4	ASN	0	0.011	0.003	1.749	-49.487	-49.913	12.933	-7.120	-5.387	-0.088
5	A	5	GLY	0	0.017	0.004	3.880	5.974	6.156	0.003	-0.036	-0.148	0.000
6	A	6	TYR	0	0.018	0.003	6.833	-2.115	-2.115	0.000	0.000	0.000	0.000
7	A	7	VAL	0	0.023	0.011	10.070	1.317	1.317	0.000	0.000	0.000	0.000
8	A	8	GLY	0	0.036	0.008	13.639	0.117	0.117	0.000	0.000	0.000	0.000
9	A	9	LEU	0	-0.007	0.003	16.239	0.798	0.798	0.000	0.000	0.000	0.000
10	A	10	THR	0	-0.033	-0.029	18.747	0.430	0.430	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.024	-0.003	21.448	0.040	0.040	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.777	-0.889	25.620	-10.831	-10.831	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.856	-0.937	28.998	-9.460	-9.460	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.036	0.056	30.833	0.203	0.203	0.000	0.000	0.000	0.000
15	A	15	PRO	0	-0.038	-0.041	31.652	0.109	0.109	0.000	0.000	0.000	0.000
16	A	16	SER	0	0.026	-0.025	32.785	0.361	0.361	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.018	0.000	33.834	-0.152	-0.152	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.009	0.005	31.899	0.022	0.022	0.000	0.000	0.000	0.000
19	A	19	THR	0	-0.024	-0.040	28.610	-0.211	-0.211	0.000	0.000	0.000	0.000
20	A	20	GLN	0	-0.002	-0.007	28.332	-0.220	-0.220	0.000	0.000	0.000	0.000
21	A	21	SER	0	0.019	0.003	28.297	-0.297	-0.297	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.015	0.020	24.592	-0.416	-0.416	0.000	0.000	0.000	0.000
23	A	23	LEU	0	-0.028	-0.011	23.990	-0.644	-0.644	0.000	0.000	0.000	0.000
24	A	24	ASN	0	0.008	0.020	23.298	-0.643	-0.643	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.025	0.015	23.406	-0.499	-0.499	0.000	0.000	0.000	0.000
26	A	26	LEU	0	-0.016	-0.009	19.609	-0.740	-0.740	0.000	0.000	0.000	0.000
27	A	27	ARG	1	0.900	0.956	18.900	13.148	13.148	0.000	0.000	0.000	0.000
28	A	28	GLN	0	-0.041	-0.030	18.989	-0.270	-0.270	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.060	-0.039	18.005	-0.437	-0.437	0.000	0.000	0.000	0.000
30	A	30	GLY	0	0.000	0.005	14.664	-1.175	-1.175	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.060	-0.016	14.152	-1.159	-1.159	0.000	0.000	0.000	0.000
32	A	32	ARG	1	0.914	0.935	14.584	18.349	18.349	0.000	0.000	0.000	0.000
33	A	33	ALA	0	0.042	0.000	17.048	-0.432	-0.432	0.000	0.000	0.000	0.000
34	A	34	THR	0	-0.046	-0.016	19.498	0.247	0.247	0.000	0.000	0.000	0.000
35	A	35	MET	0	0.019	0.009	22.124	-0.089	-0.089	0.000	0.000	0.000	0.000
36	A	36	PHE	0	0.001	-0.009	23.455	0.208	0.208	0.000	0.000	0.000	0.000
37	A	37	ASN	0	0.015	-0.004	28.173	0.146	0.146	0.000	0.000	0.000	0.000
38	A	38	GLN	0	-0.030	-0.015	31.301	0.270	0.270	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.004	-0.009	34.882	0.012	0.012	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.038	-0.026	37.013	0.260	0.260	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.002	0.012	35.340	0.095	0.095	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.002	-0.014	33.927	-0.054	-0.054	0.000	0.000	0.000	0.000
43	A	43	ALA	0	-0.014	-0.013	35.436	0.019	0.019	0.000	0.000	0.000	0.000
44	A	44	GLN	0	-0.029	-0.008	38.944	0.031	0.031	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.039	-0.013	35.694	0.155	0.155	0.000	0.000	0.000	0.000
46	A	46	PRO	0	0.071	0.029	34.958	-0.315	-0.315	0.000	0.000	0.000	0.000
47	A	47	SER	0	0.008	-0.001	33.869	-0.323	-0.323	0.000	0.000	0.000	0.000
48	A	48	LEU	0	0.024	0.008	31.860	-0.269	-0.269	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.019	0.000	30.160	-0.398	-0.398	0.000	0.000	0.000	0.000
50	A	50	ARG	1	0.812	0.890	27.784	10.038	10.038	0.000	0.000	0.000	0.000
51	A	51	ALA	0	0.053	0.033	28.155	-0.387	-0.387	0.000	0.000	0.000	0.000
52	A	52	GLN	0	0.008	-0.009	25.832	-0.409	-0.409	0.000	0.000	0.000	0.000
53	A	53	VAL	0	0.010	0.015	24.146	-0.574	-0.574	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.834	-0.896	23.524	-11.283	-11.283	0.000	0.000	0.000	0.000
55	A	55	ALA	0	-0.035	-0.028	23.323	-0.434	-0.434	0.000	0.000	0.000	0.000
56	A	56	GLY	0	0.012	0.010	19.727	-0.706	-0.706	0.000	0.000	0.000	0.000
57	A	57	MET	0	-0.074	-0.007	19.260	-1.101	-1.101	0.000	0.000	0.000	0.000
58	A	58	TRP	0	0.017	0.008	15.347	0.297	0.297	0.000	0.000	0.000	0.000
59	A	59	VAL	0	0.008	0.004	22.565	0.109	0.109	0.000	0.000	0.000	0.000
60	A	60	ALA	0	-0.038	-0.016	25.552	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	61	ASN	0	-0.032	-0.039	27.591	0.345	0.345	0.000	0.000	0.000	0.000
62	A	62	HIS	1	0.864	0.933	30.539	9.642	9.642	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.010	-0.008	32.546	0.329	0.329	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.002	0.004	36.205	-0.080	-0.080	0.000	0.000	0.000	0.000
65	A	65	THR	0	0.003	-0.030	38.924	0.044	0.044	0.000	0.000	0.000	0.000
66	A	66	HIS	0	0.029	0.035	34.854	-0.193	-0.193	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.030	0.030	38.382	0.067	0.067	0.000	0.000	0.000	0.000
68	A	68	HIS	1	0.878	0.897	39.240	7.685	7.685	0.000	0.000	0.000	0.000
69	A	69	MET	0	0.003	0.010	36.959	0.215	0.215	0.000	0.000	0.000	0.000
70	A	70	THR	0	-0.016	-0.009	38.429	0.188	0.188	0.000	0.000	0.000	0.000
71	A	71	GLN	0	-0.012	-0.007	41.056	0.190	0.190	0.000	0.000	0.000	0.000
72	A	72	LEU	0	-0.033	0.006	41.818	0.173	0.173	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.069	0.031	44.983	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	74	GLN	0	0.046	0.006	42.315	0.011	0.011	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.035	0.008	43.485	-0.146	-0.146	0.000	0.000	0.000	0.000
76	A	76	GLN	0	0.026	0.016	44.935	-0.067	-0.067	0.000	0.000	0.000	0.000
77	A	77	MET	0	0.000	0.013	39.783	-0.200	-0.200	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.766	-0.866	39.816	-7.696	-7.696	0.000	0.000	0.000	0.000
79	A	79	SER	0	0.026	0.044	40.812	-0.159	-0.159	0.000	0.000	0.000	0.000
80	A	80	GLU	-1	-0.762	-0.873	39.293	-7.752	-7.752	0.000	0.000	0.000	0.000
81	A	81	ILE	0	0.012	0.024	35.037	-0.178	-0.178	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.007	-0.023	36.716	-0.151	-0.151	0.000	0.000	0.000	0.000
83	A	83	ARG	1	0.865	0.918	38.541	7.224	7.224	0.000	0.000	0.000	0.000
84	A	84	THR	0	-0.002	-0.014	33.846	-0.021	-0.021	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.013	-0.003	31.700	-0.291	-0.291	0.000	0.000	0.000	0.000
86	A	86	GLN	0	0.001	-0.004	35.031	-0.042	-0.042	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.003	0.013	36.768	0.007	0.007	0.000	0.000	0.000	0.000
88	A	88	ILE	0	-0.010	-0.005	30.223	-0.052	-0.052	0.000	0.000	0.000	0.000
89	A	89	ALA	0	-0.028	-0.008	32.907	-0.139	-0.139	0.000	0.000	0.000	0.000
90	A	90	GLY	0	-0.017	-0.007	34.076	-0.007	-0.007	0.000	0.000	0.000	0.000
91	A	91	ALA	0	-0.027	-0.004	34.053	0.096	0.096	0.000	0.000	0.000	0.000
92	A	92	GLY	0	0.006	0.007	32.789	-0.144	-0.144	0.000	0.000	0.000	0.000
93	A	93	GLY	0	0.005	-0.004	29.169	-0.319	-0.319	0.000	0.000	0.000	0.000
94	A	94	GLY	0	-0.009	0.007	28.266	-0.380	-0.380	0.000	0.000	0.000	0.000
95	A	95	THR	0	0.002	-0.015	29.802	0.337	0.337	0.000	0.000	0.000	0.000
96	A	96	PRO	0	-0.011	0.006	28.025	-0.312	-0.312	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.943	0.968	25.361	10.710	10.710	0.000	0.000	0.000	0.000
98	A	98	LEU	0	0.002	0.020	21.875	-0.011	-0.011	0.000	0.000	0.000	0.000
99	A	99	PHE	0	0.026	-0.005	26.547	0.310	0.310	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.796	0.880	23.646	11.894	11.894	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.021	0.017	29.447	0.234	0.234	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.022	0.017	32.263	-0.245	-0.245	0.000	0.000	0.000	0.000
103	A	103	TYR	0	-0.049	-0.041	34.161	0.100	0.100	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.011	0.019	31.442	-0.086	-0.086	0.000	0.000	0.000	0.000
105	A	105	GLU	-1	-0.913	-0.918	32.206	-8.156	-8.156	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.019	-0.055	32.633	0.174	0.174	0.000	0.000	0.000	0.000
107	A	107	ASN	0	0.053	0.013	35.662	0.049	0.049	0.000	0.000	0.000	0.000
108	A	108	ALA	0	0.046	0.017	37.369	-0.130	-0.130	0.000	0.000	0.000	0.000
109	A	109	THR	0	0.017	0.017	38.849	-0.046	-0.046	0.000	0.000	0.000	0.000
110	A	110	LEU	0	0.061	0.035	35.267	0.001	0.001	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.822	0.899	31.253	9.590	9.590	0.000	0.000	0.000	0.000
112	A	112	SER	0	-0.034	-0.024	35.347	-0.063	-0.063	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.004	0.004	37.593	0.018	0.018	0.000	0.000	0.000	0.000
114	A	114	GLU	0	-0.028	-0.058	32.206	-0.110	-0.110	0.000	0.000	0.000	0.000
115	A	115	ALA	0	0.013	0.011	33.567	-0.146	-0.146	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.800	0.912	34.578	7.428	7.428	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.050	-0.053	34.744	0.111	0.111	0.000	0.000	0.000	0.000
118	A	118	GLY	0	-0.025	-0.005	31.922	-0.220	-0.220	0.000	0.000	0.000	0.000
119	A	119	LEU	0	-0.107	-0.054	29.426	-0.366	-0.366	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.004	-0.023	24.541	0.358	0.358	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.765	-0.812	27.215	-9.942	-9.942	0.000	0.000	0.000	0.000
122	A	122	VAL	0	-0.031	-0.014	22.893	-0.431	-0.431	0.000	0.000	0.000	0.000
123	A	123	ILE	0	0.025	0.025	25.550	0.238	0.238	0.000	0.000	0.000	0.000
124	A	124	TRP	0	0.021	-0.007	23.034	-0.320	-0.320	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.779	-0.862	19.955	-15.036	-15.036	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.038	-0.017	20.687	0.286	0.286	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.761	-0.858	23.364	-10.971	-10.971	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.038	-0.050	24.552	-0.013	-0.013	0.000	0.000	0.000	0.000
129	A	129	GLN	0	-0.037	-0.024	25.995	0.366	0.366	0.000	0.000	0.000	0.000
130	A	130	ASP	-1	-0.733	-0.843	27.843	-10.870	-10.870	0.000	0.000	0.000	0.000
131	A	131	TRP	0	-0.058	-0.051	29.877	0.459	0.459	0.000	0.000	0.000	0.000
132	A	132	ASN	0	-0.068	-0.040	32.618	0.554	0.554	0.000	0.000	0.000	0.000
133	A	133	ASN	0	-0.015	-0.008	34.145	0.114	0.114	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.022	0.037	29.415	0.009	0.009	0.000	0.000	0.000	0.000
135	A	135	SER	0	0.058	0.027	30.202	-0.164	-0.164	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.050	0.006	26.061	-0.220	-0.220	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.818	-0.881	25.687	-12.407	-12.407	0.000	0.000	0.000	0.000
138	A	138	ALA	0	-0.022	-0.005	25.175	-0.525	-0.525	0.000	0.000	0.000	0.000
139	A	139	ILE	0	0.009	0.008	23.727	-0.414	-0.414	0.000	0.000	0.000	0.000
140	A	140	VAL	0	-0.004	-0.003	20.318	-0.612	-0.612	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.021	0.014	20.633	-1.027	-1.027	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.039	-0.010	21.830	-0.311	-0.311	0.000	0.000	0.000	0.000
143	A	143	VAL	0	0.044	0.008	16.797	-0.467	-0.467	0.000	0.000	0.000	0.000
144	A	144	SER	0	-0.066	-0.040	17.111	-1.071	-1.071	0.000	0.000	0.000	0.000
145	A	145	ARG	1	0.938	0.978	17.095	12.681	12.681	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.041	0.009	15.468	-0.064	-0.064	0.000	0.000	0.000	0.000
147	A	147	GLY	0	0.049	0.015	13.536	-1.449	-1.449	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.027	-0.009	9.957	-0.638	-0.638	0.000	0.000	0.000	0.000
149	A	149	GLY	0	0.029	0.026	11.816	1.472	1.472	0.000	0.000	0.000	0.000
150	A	150	GLN	0	-0.063	-0.015	13.940	0.970	0.970	0.000	0.000	0.000	0.000
151	A	151	VAL	0	0.004	0.000	16.400	-0.712	-0.712	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.010	0.000	19.017	0.446	0.446	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.024	0.030	21.306	-0.028	-0.028	0.000	0.000	0.000	0.000
154	A	154	MET	0	-0.014	0.017	20.796	0.011	0.011	0.000	0.000	0.000	0.000
155	A	155	HIS	1	0.829	0.902	25.779	10.666	10.666	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.780	-0.860	28.074	-10.492	-10.492	0.000	0.000	0.000	0.000
157	A	157	TRP	0	0.070	0.024	29.469	-0.078	-0.078	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.030	0.008	29.741	0.198	0.198	0.000	0.000	0.000	0.000
159	A	159	ALA	0	0.048	0.016	30.161	-0.361	-0.361	0.000	0.000	0.000	0.000
160	A	160	ASN	0	-0.011	-0.022	29.770	-0.156	-0.156	0.000	0.000	0.000	0.000
161	A	161	THR	0	0.015	-0.017	25.354	-0.388	-0.388	0.000	0.000	0.000	0.000
162	A	162	LEU	0	-0.027	-0.005	25.460	-0.561	-0.561	0.000	0.000	0.000	0.000
163	A	163	ALA	0	-0.015	-0.009	26.230	-0.346	-0.346	0.000	0.000	0.000	0.000
164	A	164	ALA	0	-0.002	0.001	23.483	-0.334	-0.334	0.000	0.000	0.000	0.000
165	A	165	ILE	0	-0.015	0.004	20.605	-0.803	-0.803	0.000	0.000	0.000	0.000
166	A	166	PRO	0	0.042	0.018	19.807	-0.934	-0.934	0.000	0.000	0.000	0.000
167	A	167	ARG	1	0.871	0.918	18.990	12.491	12.491	0.000	0.000	0.000	0.000
168	A	168	ILE	0	-0.010	0.015	17.392	-0.867	-0.867	0.000	0.000	0.000	0.000
169	A	169	ALA	0	0.032	0.019	15.225	-1.216	-1.216	0.000	0.000	0.000	0.000
170	A	170	GLN	0	-0.008	-0.011	14.194	-1.539	-1.539	0.000	0.000	0.000	0.000
171	A	171	THR	0	-0.033	-0.025	14.322	-1.158	-1.158	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.044	-0.016	11.848	-0.899	-0.899	0.000	0.000	0.000	0.000
173	A	173	ALA	0	0.049	0.025	9.852	-2.822	-2.822	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.015	-0.003	9.345	-3.318	-3.318	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.816	0.905	10.136	22.194	22.194	0.000	0.000	0.000	0.000
176	A	176	GLY	0	0.001	0.012	5.994	-2.715	-2.715	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.069	-0.032	6.095	-4.784	-4.784	0.000	0.000	0.000	0.000
178	A	179	SER	0	0.023	0.021	9.676	1.145	1.145	0.000	0.000	0.000	0.000
179	A	180	GLY	0	0.004	-0.004	12.280	-0.946	-0.946	0.000	0.000	0.000	0.000
180	A	181	MET	0	-0.040	0.010	13.233	1.761	1.761	0.000	0.000	0.000	0.000
181	A	182	ILE	0	-0.006	-0.018	15.802	-0.699	-0.699	0.000	0.000	0.000	0.000
182	A	183	SER	0	0.009	0.006	17.489	0.789	0.789	0.000	0.000	0.000	0.000
183	A	184	PRO	0	0.026	-0.003	19.127	0.487	0.487	0.000	0.000	0.000	0.000
184	A	185	GLN	0	0.021	0.028	19.902	0.660	0.660	0.000	0.000	0.000	0.000
185	A	186	THR	0	-0.011	-0.011	18.305	0.265	0.265	0.000	0.000	0.000	0.000
186	A	187	GLY	0	0.035	0.034	21.389	0.001	0.001	0.000	0.000	0.000	0.000
187	A	188	ARG	1	0.814	0.889	16.877	16.360	16.360	0.000	0.000	0.000	0.000
188	A	189	ALA	0	-0.047	-0.014	14.157	0.118	0.118	0.000	0.000	0.000	0.000
189	A	190	VAL	0	-0.018	-0.015	12.220	-0.796	-0.796	0.000	0.000	0.000	0.000
190	A	191	ALA	0	0.016	0.000	9.355	-0.200	-0.200	0.000	0.000	0.000	0.000
191	A	192	PRO	-1	-0.948	-0.959	10.586	-18.594	-18.594	0.000	0.000	0.000	0.000

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