FMO DATABASE

FMODB ID: LR539

Calculation Name: 2FSQ-A-Xray549

Preferred Name:

Target Type:

Ligand Name: acetic acid

Ligand 3-letter code: ACY

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2FSQ

Chain ID: A

ChEMBL ID:

UniProt ID: A9CKP4

Base Structure: X-ray

Registration Date: 2025-10-11

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	232
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3005207.306219
FMO2-HF: Nuclear repulsion	2911114.757611
FMO2-HF: Total energy	-94092.548608
FMO2-MP2: Total energy	-94364.348881

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:6:VAL)

Summations of interaction energy for fragment #1(A:6:VAL)

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.
-190.602	-179.314	10.129	-6.878	-14.542	-0.065

Interaction energy analysis for fragmet #1(A:6:VAL)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.837 / q_NPA : 0.918

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	8	LYS	1	0.961	0.950	2.564	30.607	33.168	0.894	-1.416	-2.039	-0.012
4	A	9	ASP	-1	-0.865	-0.919	5.276	-27.768	-27.604	-0.001	-0.009	-0.154	0.000
5	A	10	LEU	0	0.027	0.011	2.212	0.298	0.900	1.949	-0.529	-2.022	-0.002
6	A	11	ASP	-1	-0.919	-0.978	2.388	-55.625	-52.197	1.986	-2.213	-3.201	-0.025
7	A	12	TYR	0	-0.012	0.017	3.409	5.927	5.731	0.085	0.264	-0.154	0.000
186	A	191	GLU	-1	-0.902	-0.964	4.325	-33.477	-33.328	-0.001	-0.021	-0.127	0.000
188	A	193	LEU	0	0.038	0.022	2.305	-2.545	-2.240	3.047	-0.894	-2.458	-0.004
189	A	194	PRO	0	-0.065	-0.047	2.762	-10.482	-8.329	1.448	-1.040	-2.561	-0.011
190	A	195	ARG	1	0.770	0.845	3.329	27.769	27.570	0.031	0.266	-0.099	0.000
192	A	197	GLN	0	-0.024	-0.017	2.516	-10.574	-8.290	0.692	-1.268	-1.709	-0.011
193	A	198	ALA	0	0.038	0.021	4.634	4.090	4.127	-0.001	-0.018	-0.018	0.000
8	A	13	ILE	0	-0.024	-0.020	6.395	3.010	3.010	0.000	0.000	0.000	0.000
9	A	14	SER	0	0.038	0.021	5.148	3.069	3.069	0.000	0.000	0.000	0.000
10	A	15	THR	0	-0.018	-0.036	6.976	1.620	1.620	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.017	-0.008	8.573	1.520	1.520	0.000	0.000	0.000	0.000
12	A	17	ASN	0	-0.076	-0.033	8.310	1.584	1.584	0.000	0.000	0.000	0.000
13	A	18	HIS	1	0.836	0.926	10.161	23.078	23.078	0.000	0.000	0.000	0.000
14	A	19	ASP	-1	-0.850	-0.915	13.750	-14.755	-14.755	0.000	0.000	0.000	0.000
15	A	20	GLN	0	-0.075	-0.022	16.847	1.030	1.030	0.000	0.000	0.000	0.000
16	A	21	PRO	0	0.036	0.019	16.383	-0.984	-0.984	0.000	0.000	0.000	0.000
17	A	22	PRO	0	0.032	0.013	14.663	0.200	0.200	0.000	0.000	0.000	0.000
18	A	23	ARG	1	0.946	0.969	17.069	13.511	13.511	0.000	0.000	0.000	0.000
19	A	24	HIS	0	0.019	0.015	18.768	0.777	0.777	0.000	0.000	0.000	0.000
20	A	25	LEU	0	0.016	0.020	20.153	0.467	0.467	0.000	0.000	0.000	0.000
21	A	26	GLY	0	-0.051	-0.022	22.101	0.255	0.255	0.000	0.000	0.000	0.000
22	A	27	SER	0	-0.059	-0.028	24.949	0.528	0.528	0.000	0.000	0.000	0.000
23	A	28	ARG	1	0.807	0.862	21.961	12.432	12.432	0.000	0.000	0.000	0.000
24	A	29	PHE	0	0.005	-0.004	18.663	-0.012	-0.012	0.000	0.000	0.000	0.000
25	A	30	SER	0	-0.004	-0.025	24.223	-0.093	-0.093	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.007	-0.015	22.079	-0.501	-0.501	0.000	0.000	0.000	0.000
27	A	32	GLU	-1	-0.888	-0.927	21.747	-11.669	-11.669	0.000	0.000	0.000	0.000
28	A	33	GLY	0	-0.009	-0.002	21.416	-0.187	-0.187	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.930	-0.952	22.030	-11.067	-11.067	0.000	0.000	0.000	0.000
30	A	35	PHE	0	-0.048	-0.032	21.371	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	36	LEU	0	-0.041	-0.009	26.239	0.451	0.451	0.000	0.000	0.000	0.000
32	A	37	PRO	0	-0.076	-0.052	28.855	-0.058	-0.058	0.000	0.000	0.000	0.000
33	A	38	GLU	-1	-0.736	-0.805	26.237	-11.310	-11.310	0.000	0.000	0.000	0.000
34	A	39	PRO	0	-0.011	-0.013	30.147	-0.159	-0.159	0.000	0.000	0.000	0.000
35	A	40	GLY	0	0.040	0.007	31.645	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	41	ASN	0	-0.020	-0.007	32.593	-0.018	-0.018	0.000	0.000	0.000	0.000
37	A	42	THR	0	-0.038	-0.022	28.057	-0.305	-0.305	0.000	0.000	0.000	0.000
38	A	43	VAL	0	0.051	0.041	30.098	0.304	0.304	0.000	0.000	0.000	0.000
39	A	44	VAL	0	-0.043	-0.028	27.347	-0.504	-0.504	0.000	0.000	0.000	0.000
40	A	45	CYS	0	0.035	0.043	27.650	0.352	0.352	0.000	0.000	0.000	0.000
41	A	46	HIS	0	-0.025	-0.036	27.307	-0.656	-0.656	0.000	0.000	0.000	0.000
42	A	47	LEU	0	0.040	0.021	23.848	0.033	0.033	0.000	0.000	0.000	0.000
43	A	48	VAL	0	-0.016	-0.004	28.106	0.406	0.406	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.914	-0.943	30.220	-9.507	-9.507	0.000	0.000	0.000	0.000
45	A	50	GLY	0	-0.010	-0.010	30.723	0.289	0.289	0.000	0.000	0.000	0.000
46	A	51	SER	0	-0.042	-0.022	29.086	-0.076	-0.076	0.000	0.000	0.000	0.000
47	A	52	GLN	0	0.011	-0.009	28.006	-0.419	-0.419	0.000	0.000	0.000	0.000
48	A	53	THR	0	0.037	0.029	24.318	-0.294	-0.294	0.000	0.000	0.000	0.000
49	A	54	GLU	-1	-0.834	-0.909	24.229	-11.265	-11.265	0.000	0.000	0.000	0.000
50	A	55	SER	0	-0.010	-0.009	24.515	-0.331	-0.331	0.000	0.000	0.000	0.000
51	A	56	ALA	0	0.001	0.018	21.784	-0.361	-0.361	0.000	0.000	0.000	0.000
52	A	57	ILE	0	0.029	0.015	19.820	-0.852	-0.852	0.000	0.000	0.000	0.000
53	A	58	VAL	0	-0.011	-0.011	19.921	-0.641	-0.641	0.000	0.000	0.000	0.000
54	A	59	SER	0	-0.045	-0.034	21.041	-0.162	-0.162	0.000	0.000	0.000	0.000
55	A	60	THR	0	-0.018	-0.015	15.267	-0.687	-0.687	0.000	0.000	0.000	0.000
56	A	61	ARG	1	0.874	0.928	16.208	12.654	12.654	0.000	0.000	0.000	0.000
57	A	62	GLN	0	-0.044	-0.025	17.785	0.236	0.236	0.000	0.000	0.000	0.000
58	A	63	ARG	1	0.884	0.943	14.037	19.887	19.887	0.000	0.000	0.000	0.000
59	A	64	PHE	0	-0.022	-0.035	12.488	-1.329	-1.329	0.000	0.000	0.000	0.000
60	A	65	LEU	0	-0.015	-0.013	14.289	-0.291	-0.291	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.882	-0.926	16.300	-15.642	-15.642	0.000	0.000	0.000	0.000
62	A	67	MET	0	-0.051	0.005	9.834	-0.270	-0.270	0.000	0.000	0.000	0.000
63	A	68	PRO	0	0.023	0.010	12.975	0.648	0.648	0.000	0.000	0.000	0.000
64	A	69	GLU	-1	-0.670	-0.794	10.436	-23.308	-23.308	0.000	0.000	0.000	0.000
65	A	70	ALA	0	-0.004	0.006	13.231	0.103	0.103	0.000	0.000	0.000	0.000
66	A	71	SER	0	-0.062	-0.048	15.437	0.710	0.710	0.000	0.000	0.000	0.000
67	A	72	GLN	0	-0.066	-0.031	12.769	0.018	0.018	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.056	-0.020	12.112	-0.636	-0.636	0.000	0.000	0.000	0.000
69	A	74	ALA	0	0.069	0.042	16.146	0.675	0.675	0.000	0.000	0.000	0.000
70	A	75	PHE	0	-0.021	-0.029	15.314	-0.265	-0.265	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.001	0.014	19.840	0.535	0.535	0.000	0.000	0.000	0.000
72	A	77	PRO	0	0.035	0.020	22.456	-0.221	-0.221	0.000	0.000	0.000	0.000
73	A	78	VAL	0	0.028	0.024	24.264	-0.146	-0.146	0.000	0.000	0.000	0.000
74	A	79	SER	0	0.048	0.023	25.806	-0.212	-0.212	0.000	0.000	0.000	0.000
75	A	80	SER	0	-0.031	-0.017	25.330	0.122	0.122	0.000	0.000	0.000	0.000
76	A	81	LEU	0	-0.029	0.004	21.555	-0.230	-0.230	0.000	0.000	0.000	0.000
77	A	82	HIS	1	0.889	0.924	23.871	12.174	12.174	0.000	0.000	0.000	0.000
78	A	83	MET	0	0.016	0.041	22.287	-0.652	-0.652	0.000	0.000	0.000	0.000
79	A	84	THR	0	-0.033	-0.021	23.261	0.683	0.683	0.000	0.000	0.000	0.000
80	A	85	VAL	0	0.000	0.014	24.532	-0.400	-0.400	0.000	0.000	0.000	0.000
81	A	86	PHE	0	0.021	0.005	27.103	-0.208	-0.208	0.000	0.000	0.000	0.000
82	A	87	GLN	0	0.030	0.028	22.919	0.313	0.313	0.000	0.000	0.000	0.000
83	A	88	GLY	0	0.071	0.044	28.242	0.192	0.192	0.000	0.000	0.000	0.000
84	A	89	VAL	0	-0.028	-0.002	30.442	-0.233	-0.233	0.000	0.000	0.000	0.000
85	A	90	ILE	0	-0.021	-0.028	27.278	-0.092	-0.092	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.813	-0.877	31.297	-8.293	-8.293	0.000	0.000	0.000	0.000
87	A	92	SER	0	-0.060	-0.059	27.550	0.178	0.178	0.000	0.000	0.000	0.000
88	A	93	ARG	1	0.833	0.922	24.238	11.031	11.031	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.797	0.867	30.313	8.186	8.186	0.000	0.000	0.000	0.000
90	A	95	ALA	0	-0.025	-0.020	31.427	0.183	0.183	0.000	0.000	0.000	0.000
91	A	96	LEU	0	0.011	0.022	32.366	-0.148	-0.148	0.000	0.000	0.000	0.000
92	A	97	PRO	0	-0.058	-0.032	29.696	-0.115	-0.115	0.000	0.000	0.000	0.000
93	A	98	TYR	0	-0.014	-0.031	25.819	-0.264	-0.264	0.000	0.000	0.000	0.000
94	A	99	TRP	0	0.049	0.018	30.731	-0.110	-0.110	0.000	0.000	0.000	0.000
95	A	100	PRO	0	0.001	0.027	34.377	0.023	0.023	0.000	0.000	0.000	0.000
96	A	101	GLN	0	0.006	-0.012	37.669	0.058	0.058	0.000	0.000	0.000	0.000
97	A	102	THR	0	-0.009	-0.011	39.753	0.110	0.110	0.000	0.000	0.000	0.000
98	A	103	LEU	0	-0.029	-0.003	40.149	0.192	0.192	0.000	0.000	0.000	0.000
99	A	104	PRO	0	0.019	0.022	40.777	-0.157	-0.157	0.000	0.000	0.000	0.000
100	A	105	LEU	0	0.017	0.023	36.598	-0.063	-0.063	0.000	0.000	0.000	0.000
101	A	106	ASP	-1	-0.882	-0.935	38.174	-7.288	-7.288	0.000	0.000	0.000	0.000
102	A	107	THR	0	-0.046	-0.034	40.674	0.142	0.142	0.000	0.000	0.000	0.000
103	A	108	PRO	0	0.007	-0.001	39.742	-0.220	-0.220	0.000	0.000	0.000	0.000
104	A	109	ILE	0	0.079	0.038	34.789	0.060	0.060	0.000	0.000	0.000	0.000
105	A	110	ASP	-1	-0.888	-0.928	38.260	-7.583	-7.583	0.000	0.000	0.000	0.000
106	A	111	ALA	0	0.029	0.011	40.908	0.050	0.050	0.000	0.000	0.000	0.000
107	A	112	VAL	0	-0.030	-0.014	37.473	0.077	0.077	0.000	0.000	0.000	0.000
108	A	113	THR	0	-0.011	-0.006	38.030	-0.161	-0.161	0.000	0.000	0.000	0.000
109	A	114	ASP	-1	-0.928	-0.956	39.570	-6.954	-6.954	0.000	0.000	0.000	0.000
110	A	115	TYR	0	-0.036	-0.019	40.583	0.143	0.143	0.000	0.000	0.000	0.000
111	A	116	TYR	0	-0.017	-0.032	35.961	-0.020	-0.020	0.000	0.000	0.000	0.000
112	A	117	ARG	1	0.941	0.979	40.424	7.209	7.209	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.942	-0.961	42.297	-6.509	-6.509	0.000	0.000	0.000	0.000
114	A	119	ARG	1	0.884	0.946	40.735	7.372	7.372	0.000	0.000	0.000	0.000
115	A	120	LEU	0	-0.025	-0.018	37.278	0.006	0.006	0.000	0.000	0.000	0.000
116	A	121	SER	0	-0.040	-0.023	41.420	-0.016	-0.016	0.000	0.000	0.000	0.000
117	A	122	THR	0	-0.099	-0.050	44.225	0.136	0.136	0.000	0.000	0.000	0.000
118	A	123	PHE	0	-0.010	-0.002	35.984	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	124	PRO	0	-0.032	-0.005	40.060	0.102	0.102	0.000	0.000	0.000	0.000
120	A	125	THR	0	0.040	0.010	40.115	-0.122	-0.122	0.000	0.000	0.000	0.000
121	A	126	LEU	0	-0.030	-0.003	35.966	0.060	0.060	0.000	0.000	0.000	0.000
122	A	127	PRO	0	-0.007	-0.008	35.790	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	128	ALA	0	0.057	0.032	34.473	-0.213	-0.213	0.000	0.000	0.000	0.000
124	A	129	PHE	0	-0.004	-0.006	27.827	-0.079	-0.079	0.000	0.000	0.000	0.000
125	A	130	ASN	0	-0.058	-0.031	28.556	-0.023	-0.023	0.000	0.000	0.000	0.000
126	A	131	MET	0	0.014	0.020	23.049	-0.140	-0.140	0.000	0.000	0.000	0.000
127	A	132	ARG	1	0.892	0.946	19.984	14.516	14.516	0.000	0.000	0.000	0.000
128	A	133	VAL	0	0.024	0.014	15.821	-0.284	-0.284	0.000	0.000	0.000	0.000
129	A	134	THR	0	-0.136	-0.080	16.071	0.077	0.077	0.000	0.000	0.000	0.000
130	A	135	GLY	0	0.044	0.017	12.169	-1.203	-1.203	0.000	0.000	0.000	0.000
131	A	136	LEU	0	-0.037	-0.002	10.781	1.953	1.953	0.000	0.000	0.000	0.000
132	A	137	ARG	1	0.833	0.902	8.391	18.842	18.842	0.000	0.000	0.000	0.000
133	A	138	PRO	0	0.046	0.018	7.421	2.021	2.021	0.000	0.000	0.000	0.000
134	A	139	VAL	0	0.024	0.024	10.390	1.468	1.468	0.000	0.000	0.000	0.000
135	A	140	GLY	0	-0.019	-0.006	12.715	1.682	1.682	0.000	0.000	0.000	0.000
136	A	141	MET	0	-0.033	-0.003	13.181	-1.330	-1.330	0.000	0.000	0.000	0.000
137	A	142	VAL	0	0.057	0.032	12.305	0.784	0.784	0.000	0.000	0.000	0.000
138	A	143	MET	0	-0.041	-0.030	15.358	-0.042	-0.042	0.000	0.000	0.000	0.000
139	A	144	LYS	1	0.872	0.933	18.840	14.140	14.140	0.000	0.000	0.000	0.000
140	A	145	GLY	0	0.083	0.030	21.393	0.158	0.158	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.057	-0.028	23.912	-0.518	-0.518	0.000	0.000	0.000	0.000
142	A	147	THR	0	-0.025	-0.039	25.296	-0.284	-0.284	0.000	0.000	0.000	0.000
143	A	148	ALA	0	0.030	-0.007	26.884	-0.146	-0.146	0.000	0.000	0.000	0.000
144	A	149	GLU	-1	-0.931	-0.958	27.784	-9.041	-9.041	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.749	-0.841	27.704	-10.548	-10.548	0.000	0.000	0.000	0.000
146	A	151	ASP	-1	-0.798	-0.900	24.004	-13.176	-13.176	0.000	0.000	0.000	0.000
147	A	152	SER	0	-0.041	-0.009	26.991	0.092	0.092	0.000	0.000	0.000	0.000
148	A	153	ILE	0	0.006	0.010	30.354	0.176	0.176	0.000	0.000	0.000	0.000
149	A	154	VAL	0	-0.009	-0.006	26.074	0.174	0.174	0.000	0.000	0.000	0.000
150	A	155	ALA	0	0.001	0.002	28.221	-0.008	-0.008	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.040	0.024	29.479	0.178	0.178	0.000	0.000	0.000	0.000
152	A	157	TRP	0	-0.025	-0.023	31.292	0.208	0.208	0.000	0.000	0.000	0.000
153	A	158	ARG	1	0.827	0.920	25.654	11.598	11.598	0.000	0.000	0.000	0.000
154	A	159	ASP	-1	-0.836	-0.897	30.804	-9.495	-9.495	0.000	0.000	0.000	0.000
155	A	160	THR	0	-0.012	-0.008	33.316	0.277	0.277	0.000	0.000	0.000	0.000
156	A	161	PHE	0	0.000	-0.012	31.817	0.154	0.154	0.000	0.000	0.000	0.000
157	A	162	ALA	0	0.007	0.012	32.339	0.111	0.111	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.936	-0.956	34.134	-7.991	-7.991	0.000	0.000	0.000	0.000
159	A	164	PHE	0	-0.046	-0.028	37.515	0.197	0.197	0.000	0.000	0.000	0.000
160	A	165	PHE	0	-0.041	-0.017	34.172	0.161	0.161	0.000	0.000	0.000	0.000
161	A	166	GLY	0	0.010	0.017	36.740	0.120	0.120	0.000	0.000	0.000	0.000
162	A	167	TYR	0	-0.100	-0.066	30.688	0.169	0.169	0.000	0.000	0.000	0.000
163	A	168	ARG	1	0.893	0.939	30.434	9.364	9.364	0.000	0.000	0.000	0.000
164	A	169	HIS	0	0.026	0.014	25.091	0.255	0.255	0.000	0.000	0.000	0.000
165	A	170	PRO	0	-0.018	-0.028	24.821	0.027	0.027	0.000	0.000	0.000	0.000
166	A	171	ASP	-1	-0.895	-0.946	21.792	-12.777	-12.777	0.000	0.000	0.000	0.000
167	A	172	HIS	0	-0.078	-0.042	23.754	-0.343	-0.343	0.000	0.000	0.000	0.000
168	A	173	ASP	-1	-0.824	-0.928	26.272	-10.403	-10.403	0.000	0.000	0.000	0.000
169	A	174	THR	0	-0.099	-0.059	21.229	-0.067	-0.067	0.000	0.000	0.000	0.000
170	A	175	TYR	0	-0.062	-0.020	20.569	-0.788	-0.788	0.000	0.000	0.000	0.000
171	A	176	GLU	-1	-0.824	-0.880	14.097	-19.658	-19.658	0.000	0.000	0.000	0.000
172	A	177	PHE	0	0.043	0.014	18.878	0.232	0.232	0.000	0.000	0.000	0.000
173	A	178	HIS	0	-0.069	-0.042	17.116	-0.654	-0.654	0.000	0.000	0.000	0.000
174	A	179	ILE	0	0.014	-0.001	18.282	0.865	0.865	0.000	0.000	0.000	0.000
175	A	180	THR	0	-0.011	-0.004	17.580	-0.923	-0.923	0.000	0.000	0.000	0.000
176	A	181	LEU	0	-0.012	-0.014	15.683	0.768	0.768	0.000	0.000	0.000	0.000
177	A	182	SER	0	-0.028	-0.015	14.357	0.446	0.446	0.000	0.000	0.000	0.000
178	A	183	TYR	0	0.033	0.014	16.144	-0.341	-0.341	0.000	0.000	0.000	0.000
179	A	184	ILE	0	-0.008	0.002	10.822	-0.009	-0.009	0.000	0.000	0.000	0.000
180	A	185	VAL	0	0.003	0.011	14.504	0.663	0.663	0.000	0.000	0.000	0.000
181	A	186	SER	0	-0.019	-0.022	15.183	0.297	0.297	0.000	0.000	0.000	0.000
182	A	187	TRP	0	-0.031	-0.033	10.517	-1.002	-1.002	0.000	0.000	0.000	0.000
183	A	188	PHE	0	0.039	0.013	7.420	0.646	0.646	0.000	0.000	0.000	0.000
184	A	189	GLU	-1	-0.799	-0.885	8.139	-23.047	-23.047	0.000	0.000	0.000	0.000
185	A	190	PRO	0	0.033	0.015	5.119	-2.940	-2.940	0.000	0.000	0.000	0.000
187	A	192	CYS	0	-0.097	-0.034	6.811	-0.833	-0.833	0.000	0.000	0.000	0.000
191	A	196	TRP	0	0.027	-0.014	5.482	1.707	1.707	0.000	0.000	0.000	0.000
194	A	199	MET	0	-0.033	0.012	7.611	3.380	3.380	0.000	0.000	0.000	0.000
195	A	200	LEU	0	0.005	-0.005	6.125	2.284	2.284	0.000	0.000	0.000	0.000
196	A	201	ASP	-1	-0.865	-0.927	6.538	-40.383	-40.383	0.000	0.000	0.000	0.000
197	A	202	GLU	-1	-0.886	-0.932	9.540	-18.636	-18.636	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.782	-0.905	12.390	-16.149	-16.149	0.000	0.000	0.000	0.000
199	A	204	LEU	0	-0.018	0.012	11.301	1.542	1.542	0.000	0.000	0.000	0.000
200	A	205	GLU	-1	-0.982	-0.993	13.778	-18.498	-18.498	0.000	0.000	0.000	0.000
201	A	206	LYS	1	0.850	0.909	15.939	17.698	17.698	0.000	0.000	0.000	0.000
202	A	207	LEU	0	-0.001	-0.004	16.872	1.085	1.085	0.000	0.000	0.000	0.000
203	A	208	ARG	1	0.917	0.954	16.173	18.444	18.444	0.000	0.000	0.000	0.000
204	A	209	VAL	0	-0.032	-0.007	19.524	0.762	0.762	0.000	0.000	0.000	0.000
205	A	210	ALA	0	-0.037	-0.019	21.599	0.698	0.698	0.000	0.000	0.000	0.000
206	A	211	ALA	0	-0.033	-0.018	22.028	0.648	0.648	0.000	0.000	0.000	0.000
207	A	212	PRO	0	-0.021	0.008	22.330	-0.409	-0.409	0.000	0.000	0.000	0.000
208	A	213	VAL	0	-0.048	-0.035	23.529	-0.141	-0.141	0.000	0.000	0.000	0.000
209	A	214	ILE	0	-0.034	-0.028	20.981	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	215	GLN	0	0.014	-0.002	25.023	0.176	0.176	0.000	0.000	0.000	0.000
211	A	216	MET	0	-0.047	-0.033	25.648	-0.370	-0.370	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.857	0.926	29.456	9.758	9.758	0.000	0.000	0.000	0.000
213	A	218	PRO	0	0.060	0.030	31.661	-0.311	-0.311	0.000	0.000	0.000	0.000
214	A	219	PRO	0	-0.012	-0.009	31.693	-0.120	-0.120	0.000	0.000	0.000	0.000
215	A	220	ALA	0	0.055	0.030	32.578	0.312	0.312	0.000	0.000	0.000	0.000
216	A	221	PHE	0	-0.002	0.009	32.998	-0.321	-0.321	0.000	0.000	0.000	0.000
217	A	222	CYS	0	-0.060	-0.028	32.276	0.190	0.190	0.000	0.000	0.000	0.000
218	A	223	GLU	-1	-0.811	-0.921	33.829	-7.991	-7.991	0.000	0.000	0.000	0.000
219	A	224	PHE	0	-0.031	-0.016	28.995	-0.137	-0.137	0.000	0.000	0.000	0.000
220	A	225	LYS	1	0.990	0.994	32.564	8.474	8.474	0.000	0.000	0.000	0.000
221	A	226	ASP	-1	-0.797	-0.904	28.675	-9.827	-9.827	0.000	0.000	0.000	0.000
222	A	227	MET	0	-0.041	-0.014	23.552	-0.206	-0.206	0.000	0.000	0.000	0.000
223	A	228	ASN	0	-0.023	-0.021	25.826	-0.570	-0.570	0.000	0.000	0.000	0.000
224	A	229	HIS	0	-0.007	-0.015	27.975	-0.101	-0.101	0.000	0.000	0.000	0.000
225	A	230	PHE	0	0.011	0.008	26.087	-0.016	-0.016	0.000	0.000	0.000	0.000
226	A	231	LYS	1	0.894	0.964	31.401	7.825	7.825	0.000	0.000	0.000	0.000
227	A	232	GLU	-1	-0.782	-0.894	33.762	-8.919	-8.919	0.000	0.000	0.000	0.000
228	A	233	LEU	0	-0.157	-0.069	36.328	0.283	0.283	0.000	0.000	0.000	0.000
229	A	234	VAL	0	0.003	-0.006	38.334	0.258	0.258	0.000	0.000	0.000	0.000
230	A	235	VAL	0	-0.022	-0.002	36.826	-0.277	-0.277	0.000	0.000	0.000	0.000
231	A	236	PHE	0	-0.032	-0.023	35.513	0.170	0.170	0.000	0.000	0.000	0.000
232	A	237	ASP	-2	-1.844	-1.919	37.239	-15.632	-15.632	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:VAL)