FMO DATABASE

FMODB ID: RLGR8

Calculation Name: 4EWF-D-Xray547

Preferred Name:

Target Type:

Ligand Name: acetic acid

Ligand 3-letter code: ACY

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4EWF

Chain ID: D

ChEMBL ID:

UniProt ID: D1C5R0

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	266
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3320423.956653
FMO2-HF: Nuclear repulsion	3222933.06653
FMO2-HF: Total energy	-97490.890122
FMO2-MP2: Total energy	-97777.172569

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-189.659	-186.385	0.034	-1.511	-1.796	-0.01

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.820 / q_NPA : 0.891

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	7	ASP	-1	-0.856	-0.887	3.845	-34.403	-32.841	-0.012	-0.589	-0.961	-0.002
31	A	35	GLU	-1	-0.864	-0.919	3.261	-65.230	-63.518	0.046	-0.922	-0.835	-0.008
4	A	8	TRP	0	0.002	-0.031	5.954	6.552	6.552	0.000	0.000	0.000	0.000
5	A	9	SER	0	-0.061	-0.043	8.822	4.487	4.487	0.000	0.000	0.000	0.000
6	A	10	GLY	0	0.050	0.019	11.089	2.270	2.270	0.000	0.000	0.000	0.000
7	A	11	VAL	0	0.004	0.000	11.971	1.724	1.724	0.000	0.000	0.000	0.000
8	A	12	ALA	0	0.006	-0.002	13.001	1.665	1.665	0.000	0.000	0.000	0.000
9	A	13	ALA	0	-0.017	-0.004	14.760	1.456	1.456	0.000	0.000	0.000	0.000
10	A	14	ALA	0	0.011	0.009	16.789	1.194	1.194	0.000	0.000	0.000	0.000
11	A	15	VAL	0	-0.009	-0.008	17.213	0.999	0.999	0.000	0.000	0.000	0.000
12	A	16	ALA	0	0.018	0.008	18.859	0.939	0.939	0.000	0.000	0.000	0.000
13	A	17	ALA	0	-0.040	-0.024	20.759	0.837	0.837	0.000	0.000	0.000	0.000
14	A	18	ALA	0	-0.024	-0.007	22.492	0.707	0.707	0.000	0.000	0.000	0.000
15	A	19	GLU	-1	-0.796	-0.893	22.202	-13.245	-13.245	0.000	0.000	0.000	0.000
16	A	20	ALA	0	-0.025	-0.003	25.006	0.538	0.538	0.000	0.000	0.000	0.000
17	A	21	THR	0	-0.076	-0.042	26.597	0.459	0.459	0.000	0.000	0.000	0.000
18	A	22	GLY	0	-0.022	-0.007	28.936	0.421	0.421	0.000	0.000	0.000	0.000
19	A	23	GLY	0	-0.003	0.016	29.195	0.226	0.226	0.000	0.000	0.000	0.000
20	A	24	THR	0	-0.091	-0.057	25.281	-0.151	-0.151	0.000	0.000	0.000	0.000
21	A	25	VAL	0	0.010	-0.011	21.096	0.238	0.238	0.000	0.000	0.000	0.000
22	A	26	GLY	0	0.026	0.010	21.690	-0.119	-0.119	0.000	0.000	0.000	0.000
23	A	27	ALA	0	-0.024	-0.025	17.653	0.212	0.212	0.000	0.000	0.000	0.000
24	A	28	THR	0	-0.031	-0.030	15.611	-0.774	-0.774	0.000	0.000	0.000	0.000
25	A	29	ILE	0	-0.030	-0.013	12.357	0.749	0.749	0.000	0.000	0.000	0.000
26	A	30	VAL	0	-0.031	-0.001	11.669	-1.729	-1.729	0.000	0.000	0.000	0.000
27	A	31	ALA	0	0.046	0.027	8.007	1.088	1.088	0.000	0.000	0.000	0.000
28	A	32	PRO	0	0.035	0.008	9.429	0.958	0.958	0.000	0.000	0.000	0.000
29	A	33	GLY	0	-0.024	-0.011	8.533	-3.485	-3.485	0.000	0.000	0.000	0.000
30	A	34	GLY	0	0.000	0.003	9.775	0.089	0.089	0.000	0.000	0.000	0.000
32	A	36	THR	0	-0.039	-0.038	7.624	1.881	1.881	0.000	0.000	0.000	0.000
33	A	37	PHE	0	0.005	0.017	10.416	-0.143	-0.143	0.000	0.000	0.000	0.000
34	A	38	ARG	1	0.899	0.908	11.631	20.615	20.615	0.000	0.000	0.000	0.000
35	A	39	HIS	0	-0.061	-0.020	15.221	-1.057	-1.057	0.000	0.000	0.000	0.000
36	A	40	ASN	0	-0.030	-0.029	17.625	0.700	0.700	0.000	0.000	0.000	0.000
37	A	41	GLY	0	0.040	0.016	19.187	0.439	0.439	0.000	0.000	0.000	0.000
38	A	42	ASP	-1	-0.861	-0.935	20.107	-13.491	-13.491	0.000	0.000	0.000	0.000
39	A	43	ARG	1	0.798	0.879	23.172	11.898	11.898	0.000	0.000	0.000	0.000
40	A	44	ARG	1	0.824	0.899	25.576	10.061	10.061	0.000	0.000	0.000	0.000
41	A	45	PHE	0	0.017	0.012	24.233	0.167	0.167	0.000	0.000	0.000	0.000
42	A	46	ARG	1	0.858	0.901	29.020	9.120	9.120	0.000	0.000	0.000	0.000
43	A	47	ALA	0	0.063	0.034	29.840	-0.264	-0.264	0.000	0.000	0.000	0.000
44	A	48	ALA	0	0.006	0.011	30.839	-0.176	-0.176	0.000	0.000	0.000	0.000
45	A	49	SER	0	-0.028	-0.027	33.183	0.190	0.190	0.000	0.000	0.000	0.000
46	A	50	THR	0	0.015	-0.006	27.375	0.003	0.003	0.000	0.000	0.000	0.000
47	A	51	VAL	0	0.030	0.017	29.881	-0.127	-0.127	0.000	0.000	0.000	0.000
48	A	52	LYS	1	0.782	0.877	31.958	8.878	8.878	0.000	0.000	0.000	0.000
49	A	53	ILE	0	0.024	0.020	26.186	0.139	0.139	0.000	0.000	0.000	0.000
50	A	54	PRO	0	0.010	0.007	29.275	0.102	0.102	0.000	0.000	0.000	0.000
51	A	55	LEU	0	0.005	0.006	31.468	0.203	0.203	0.000	0.000	0.000	0.000
52	A	56	MET	0	-0.009	0.015	30.168	0.259	0.259	0.000	0.000	0.000	0.000
53	A	57	ILE	0	0.041	0.001	28.192	0.116	0.116	0.000	0.000	0.000	0.000
54	A	58	ALA	0	-0.020	0.003	32.762	0.120	0.120	0.000	0.000	0.000	0.000
55	A	59	VAL	0	-0.011	-0.007	36.043	0.224	0.224	0.000	0.000	0.000	0.000
56	A	60	TYR	0	0.038	-0.007	34.333	0.120	0.120	0.000	0.000	0.000	0.000
57	A	61	ARG	1	0.835	0.915	30.762	9.856	9.856	0.000	0.000	0.000	0.000
58	A	62	ALA	0	0.032	0.020	36.732	0.151	0.151	0.000	0.000	0.000	0.000
59	A	63	VAL	0	-0.043	-0.014	38.834	0.206	0.206	0.000	0.000	0.000	0.000
60	A	64	ASP	-1	-0.784	-0.844	35.180	-8.995	-8.995	0.000	0.000	0.000	0.000
61	A	65	ALA	0	-0.048	-0.019	38.837	0.090	0.090	0.000	0.000	0.000	0.000
62	A	66	GLY	0	-0.033	-0.013	41.500	0.196	0.196	0.000	0.000	0.000	0.000
63	A	67	GLU	-1	-0.981	-0.994	42.839	-7.326	-7.326	0.000	0.000	0.000	0.000
64	A	68	ARG	1	0.845	0.914	43.153	7.263	7.263	0.000	0.000	0.000	0.000
65	A	69	ALA	0	0.015	0.018	43.754	-0.170	-0.170	0.000	0.000	0.000	0.000
66	A	70	LEU	0	0.028	0.006	38.613	0.061	0.061	0.000	0.000	0.000	0.000
67	A	71	THR	0	0.007	-0.007	42.911	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	72	ASP	-1	-0.896	-0.935	46.181	-6.648	-6.648	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.924	0.965	47.633	5.916	5.916	0.000	0.000	0.000	0.000
70	A	74	ILE	0	-0.010	-0.008	46.689	0.099	0.099	0.000	0.000	0.000	0.000
71	A	75	VAL	0	-0.049	-0.026	50.179	0.035	0.035	0.000	0.000	0.000	0.000
72	A	76	LEU	0	-0.006	0.015	49.010	0.012	0.012	0.000	0.000	0.000	0.000
73	A	77	ARG	1	0.891	0.927	51.866	5.961	5.961	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.065	0.024	52.704	-0.102	-0.102	0.000	0.000	0.000	0.000
75	A	79	ALA	0	-0.053	-0.031	53.327	-0.056	-0.056	0.000	0.000	0.000	0.000
76	A	80	ASP	-1	-0.784	-0.888	48.876	-6.404	-6.404	0.000	0.000	0.000	0.000
77	A	81	LYS	1	0.717	0.871	48.061	5.987	5.987	0.000	0.000	0.000	0.000
78	A	82	ALA	0	0.010	0.012	44.645	0.066	0.066	0.000	0.000	0.000	0.000
79	A	83	PRO	0	-0.007	0.001	45.632	-0.045	-0.045	0.000	0.000	0.000	0.000
80	A	84	GLY	0	0.007	0.001	41.963	-0.174	-0.174	0.000	0.000	0.000	0.000
81	A	85	SER	0	-0.025	-0.012	38.456	0.061	0.061	0.000	0.000	0.000	0.000
82	A	86	GLY	0	0.019	0.005	40.446	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	87	VAL	0	-0.021	-0.014	42.210	0.055	0.055	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.029	0.008	44.908	0.198	0.198	0.000	0.000	0.000	0.000
85	A	89	LEU	0	-0.029	-0.008	45.620	0.178	0.178	0.000	0.000	0.000	0.000
86	A	90	HIS	0	-0.002	-0.011	47.102	0.247	0.247	0.000	0.000	0.000	0.000
87	A	91	LEU	0	-0.018	0.015	47.907	0.114	0.114	0.000	0.000	0.000	0.000
88	A	92	HIS	0	-0.029	-0.026	51.608	0.005	0.005	0.000	0.000	0.000	0.000
89	A	93	ASP	-1	-0.823	-0.916	53.953	-5.950	-5.950	0.000	0.000	0.000	0.000
90	A	94	GLY	0	-0.042	-0.029	55.328	0.102	0.102	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.021	0.005	49.421	0.036	0.036	0.000	0.000	0.000	0.000
92	A	96	GLU	-1	-0.940	-0.977	52.186	-5.995	-5.995	0.000	0.000	0.000	0.000
93	A	97	LEU	0	-0.029	-0.015	46.464	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	98	THR	0	0.002	-0.017	45.015	0.026	0.026	0.000	0.000	0.000	0.000
95	A	99	LEU	0	0.014	0.002	41.760	-0.099	-0.099	0.000	0.000	0.000	0.000
96	A	100	GLU	-1	-0.877	-0.949	38.561	-8.434	-8.434	0.000	0.000	0.000	0.000
97	A	101	ASP	-1	-0.831	-0.886	40.243	-7.422	-7.422	0.000	0.000	0.000	0.000
98	A	102	LEU	0	-0.028	-0.014	41.432	-0.133	-0.133	0.000	0.000	0.000	0.000
99	A	103	VAL	0	0.033	0.024	35.916	-0.174	-0.174	0.000	0.000	0.000	0.000
100	A	104	TYR	0	0.055	0.018	36.186	-0.323	-0.323	0.000	0.000	0.000	0.000
101	A	105	LEU	0	-0.016	0.007	36.917	-0.210	-0.210	0.000	0.000	0.000	0.000
102	A	106	THR	0	-0.034	-0.021	35.754	-0.073	-0.073	0.000	0.000	0.000	0.000
103	A	107	ILE	0	-0.009	-0.020	31.332	-0.215	-0.215	0.000	0.000	0.000	0.000
104	A	108	SER	0	-0.042	-0.033	33.247	-0.128	-0.128	0.000	0.000	0.000	0.000
105	A	109	ILE	0	0.007	0.004	34.483	-0.135	-0.135	0.000	0.000	0.000	0.000
106	A	110	SER	0	0.006	0.007	34.960	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.705	-0.859	36.541	-7.361	-7.361	0.000	0.000	0.000	0.000
108	A	112	ASN	0	0.008	-0.006	39.448	-0.255	-0.255	0.000	0.000	0.000	0.000
109	A	113	THR	0	-0.004	0.015	41.444	0.119	0.119	0.000	0.000	0.000	0.000
110	A	114	ALA	0	0.007	0.005	41.228	0.079	0.079	0.000	0.000	0.000	0.000
111	A	115	THR	0	0.017	-0.012	37.947	-0.118	-0.118	0.000	0.000	0.000	0.000
112	A	116	ASN	0	-0.010	-0.015	40.389	-0.153	-0.153	0.000	0.000	0.000	0.000
113	A	117	LEU	0	0.035	0.025	43.422	0.058	0.058	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.005	0.001	38.695	0.055	0.055	0.000	0.000	0.000	0.000
115	A	119	ILE	0	-0.017	-0.016	39.218	-0.012	-0.012	0.000	0.000	0.000	0.000
116	A	120	ASP	-1	-0.831	-0.890	42.075	-6.820	-6.820	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.055	-0.016	44.079	0.120	0.120	0.000	0.000	0.000	0.000
118	A	122	VAL	0	-0.015	-0.001	39.249	0.069	0.069	0.000	0.000	0.000	0.000
119	A	123	GLY	0	0.034	0.030	42.706	0.026	0.026	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.020	-0.035	40.277	-0.185	-0.185	0.000	0.000	0.000	0.000
121	A	125	ASP	-1	-0.909	-0.941	39.046	-7.664	-7.664	0.000	0.000	0.000	0.000
122	A	126	ALA	0	0.091	0.048	38.454	-0.234	-0.234	0.000	0.000	0.000	0.000
123	A	127	VAL	0	-0.028	-0.016	34.648	-0.262	-0.262	0.000	0.000	0.000	0.000
124	A	128	ASN	0	-0.055	-0.052	34.205	-0.534	-0.534	0.000	0.000	0.000	0.000
125	A	129	ASP	-1	-0.843	-0.912	34.193	-8.562	-8.562	0.000	0.000	0.000	0.000
126	A	130	VAL	0	-0.075	-0.008	30.926	-0.301	-0.301	0.000	0.000	0.000	0.000
127	A	131	ILE	0	0.003	-0.005	29.907	-0.365	-0.365	0.000	0.000	0.000	0.000
128	A	132	ALA	0	0.001	0.000	29.393	-0.371	-0.371	0.000	0.000	0.000	0.000
129	A	133	SER	0	-0.073	-0.055	30.096	-0.284	-0.284	0.000	0.000	0.000	0.000
130	A	134	LEU	0	-0.027	-0.013	26.306	-0.274	-0.274	0.000	0.000	0.000	0.000
131	A	135	GLY	0	-0.041	-0.013	25.329	-0.545	-0.545	0.000	0.000	0.000	0.000
132	A	136	MET	0	-0.105	-0.030	25.577	-0.241	-0.241	0.000	0.000	0.000	0.000
133	A	137	ARG	1	0.921	0.961	26.406	11.138	11.138	0.000	0.000	0.000	0.000
134	A	138	ASP	-1	-0.867	-0.922	27.122	-10.744	-10.744	0.000	0.000	0.000	0.000
135	A	139	SER	0	-0.052	-0.057	27.564	0.130	0.130	0.000	0.000	0.000	0.000
136	A	140	ASN	0	-0.039	-0.033	30.173	-0.041	-0.041	0.000	0.000	0.000	0.000
137	A	141	LEU	0	-0.014	0.000	33.763	-0.074	-0.074	0.000	0.000	0.000	0.000
138	A	142	SER	0	-0.004	0.002	36.251	0.104	0.104	0.000	0.000	0.000	0.000
139	A	143	ARG	0	-0.097	-0.035	39.080	0.373	0.373	0.000	0.000	0.000	0.000
140	A	144	LYS	1	0.821	0.896	39.675	6.771	6.771	0.000	0.000	0.000	0.000
141	A	145	MET	0	-0.020	-0.011	37.186	-0.082	-0.082	0.000	0.000	0.000	0.000
142	A	146	LYS	1	0.965	0.978	41.381	7.289	7.289	0.000	0.000	0.000	0.000
143	A	147	GLY	0	-0.010	0.003	40.674	0.120	0.120	0.000	0.000	0.000	0.000
144	A	148	ARG	1	0.808	0.884	40.784	7.119	7.119	0.000	0.000	0.000	0.000
145	A	149	PRO	0	0.033	0.020	37.519	0.011	0.011	0.000	0.000	0.000	0.000
146	A	150	ALA	0	-0.022	0.002	39.229	0.270	0.270	0.000	0.000	0.000	0.000
147	A	151	LEU	0	-0.024	-0.017	37.397	-0.298	-0.298	0.000	0.000	0.000	0.000
148	A	152	PRO	0	-0.032	-0.008	40.535	-0.048	-0.048	0.000	0.000	0.000	0.000
149	A	153	ASP	-1	-0.861	-0.932	43.547	-7.091	-7.091	0.000	0.000	0.000	0.000
150	A	154	GLU	-1	-0.777	-0.862	43.717	-7.063	-7.063	0.000	0.000	0.000	0.000
151	A	155	PRO	0	-0.019	-0.020	40.668	-0.161	-0.161	0.000	0.000	0.000	0.000
152	A	156	GLU	-1	-0.776	-0.871	35.498	-8.699	-8.699	0.000	0.000	0.000	0.000
153	A	157	ASN	0	0.012	0.010	34.552	0.026	0.026	0.000	0.000	0.000	0.000
154	A	158	TRP	0	0.002	-0.009	31.244	-0.232	-0.232	0.000	0.000	0.000	0.000
155	A	159	ALA	0	0.013	0.002	27.119	0.045	0.045	0.000	0.000	0.000	0.000
156	A	160	THR	0	0.050	0.041	23.919	0.008	0.008	0.000	0.000	0.000	0.000
157	A	161	PRO	0	-0.009	0.001	20.129	0.031	0.031	0.000	0.000	0.000	0.000
158	A	162	ASP	-1	-0.762	-0.855	18.272	-17.277	-17.277	0.000	0.000	0.000	0.000
159	A	163	ASP	-1	-0.773	-0.856	20.395	-12.225	-12.225	0.000	0.000	0.000	0.000
160	A	164	TYR	0	0.016	-0.021	23.292	0.280	0.280	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.018	0.016	17.705	-0.051	-0.051	0.000	0.000	0.000	0.000
162	A	166	LEU	0	-0.003	0.001	19.601	-0.205	-0.205	0.000	0.000	0.000	0.000
163	A	167	ALA	0	0.002	-0.003	21.246	0.223	0.223	0.000	0.000	0.000	0.000
164	A	168	VAL	0	-0.020	-0.007	20.517	0.305	0.305	0.000	0.000	0.000	0.000
165	A	169	GLN	0	-0.014	-0.009	16.138	-0.021	-0.021	0.000	0.000	0.000	0.000
166	A	170	ALA	0	0.001	0.002	20.142	0.136	0.136	0.000	0.000	0.000	0.000
167	A	171	LEU	0	-0.003	-0.003	23.526	0.483	0.483	0.000	0.000	0.000	0.000
168	A	172	LEU	0	-0.012	-0.008	18.657	0.187	0.187	0.000	0.000	0.000	0.000
169	A	173	GLU	-1	-0.871	-0.923	18.501	-16.014	-16.014	0.000	0.000	0.000	0.000
170	A	174	GLY	0	-0.034	-0.015	22.315	0.302	0.302	0.000	0.000	0.000	0.000
171	A	175	ARG	1	0.811	0.878	21.080	14.192	14.192	0.000	0.000	0.000	0.000
172	A	176	ALA	0	-0.010	0.001	26.800	0.292	0.292	0.000	0.000	0.000	0.000
173	A	177	ALA	0	0.017	-0.004	28.432	0.365	0.365	0.000	0.000	0.000	0.000
174	A	178	SER	0	-0.001	-0.022	30.794	-0.309	-0.309	0.000	0.000	0.000	0.000
175	A	179	GLN	0	0.065	0.019	26.028	-0.132	-0.132	0.000	0.000	0.000	0.000
176	A	180	GLU	-1	-0.947	-0.956	30.568	-8.802	-8.802	0.000	0.000	0.000	0.000
177	A	181	SER	0	0.027	-0.019	32.804	-0.066	-0.066	0.000	0.000	0.000	0.000
178	A	182	CYS	0	-0.124	-0.038	27.443	-0.163	-0.163	0.000	0.000	0.000	0.000
179	A	183	THR	0	-0.027	-0.021	27.870	-0.174	-0.174	0.000	0.000	0.000	0.000
180	A	184	ALA	0	0.021	0.016	29.434	-0.094	-0.094	0.000	0.000	0.000	0.000
181	A	185	MET	0	0.011	0.008	29.825	0.007	0.007	0.000	0.000	0.000	0.000
182	A	186	LEU	0	-0.017	-0.003	24.114	-0.129	-0.129	0.000	0.000	0.000	0.000
183	A	187	ALA	0	0.035	0.015	27.670	-0.082	-0.082	0.000	0.000	0.000	0.000
184	A	188	MET	0	-0.045	-0.016	30.133	0.264	0.264	0.000	0.000	0.000	0.000
185	A	189	LEU	0	0.006	-0.002	25.960	0.081	0.081	0.000	0.000	0.000	0.000
186	A	190	GLU	-1	-0.856	-0.919	26.092	-11.978	-11.978	0.000	0.000	0.000	0.000
187	A	191	LYS	1	0.846	0.936	28.405	9.778	9.778	0.000	0.000	0.000	0.000
188	A	192	GLN	0	-0.040	-0.010	28.511	0.630	0.630	0.000	0.000	0.000	0.000
189	A	193	GLN	0	0.013	-0.002	30.973	0.019	0.019	0.000	0.000	0.000	0.000
190	A	194	ASN	0	-0.088	-0.046	31.233	0.097	0.097	0.000	0.000	0.000	0.000
191	A	195	PRO	0	0.055	0.022	27.949	-0.319	-0.319	0.000	0.000	0.000	0.000
192	A	196	ARG	1	0.882	0.941	27.069	9.344	9.344	0.000	0.000	0.000	0.000
193	A	197	ARG	1	0.768	0.867	25.549	10.751	10.751	0.000	0.000	0.000	0.000
194	A	198	ILE	0	0.011	0.018	20.470	-0.304	-0.304	0.000	0.000	0.000	0.000
195	A	199	GLY	0	0.031	0.003	21.823	-0.509	-0.509	0.000	0.000	0.000	0.000
196	A	200	ARG	1	0.809	0.934	23.820	11.996	11.996	0.000	0.000	0.000	0.000
197	A	201	TYR	0	-0.076	-0.065	20.485	0.561	0.561	0.000	0.000	0.000	0.000
198	A	202	VAL	0	0.006	0.016	20.207	-0.915	-0.915	0.000	0.000	0.000	0.000
199	A	203	PRO	0	-0.051	-0.014	19.694	0.629	0.629	0.000	0.000	0.000	0.000
200	A	204	GLU	-1	-0.896	-0.956	22.682	-11.569	-11.569	0.000	0.000	0.000	0.000
201	A	205	GLY	0	-0.012	-0.023	23.956	-0.142	-0.142	0.000	0.000	0.000	0.000
202	A	206	GLU	-1	-0.947	-0.967	24.804	-11.411	-11.411	0.000	0.000	0.000	0.000
203	A	207	GLY	0	-0.035	-0.023	22.305	-0.504	-0.504	0.000	0.000	0.000	0.000
204	A	208	ILE	0	-0.044	-0.012	19.844	-0.842	-0.842	0.000	0.000	0.000	0.000
205	A	209	ARG	1	0.834	0.907	21.287	12.909	12.909	0.000	0.000	0.000	0.000
206	A	210	TRP	0	0.036	0.015	21.327	-0.884	-0.884	0.000	0.000	0.000	0.000
207	A	211	GLY	0	0.056	0.033	23.046	0.680	0.680	0.000	0.000	0.000	0.000
208	A	212	SER	0	-0.082	-0.067	23.969	-0.478	-0.478	0.000	0.000	0.000	0.000
209	A	213	LYS	1	0.807	0.921	25.971	10.534	10.534	0.000	0.000	0.000	0.000
210	A	214	THR	0	0.006	0.016	27.794	-0.078	-0.078	0.000	0.000	0.000	0.000
211	A	215	GLY	0	-0.001	-0.006	29.317	0.377	0.377	0.000	0.000	0.000	0.000
212	A	216	SER	0	0.009	0.004	30.763	-0.349	-0.349	0.000	0.000	0.000	0.000
213	A	217	LEU	0	-0.013	-0.003	33.456	0.264	0.264	0.000	0.000	0.000	0.000
214	A	218	THR	0	0.012	-0.003	35.436	-0.176	-0.176	0.000	0.000	0.000	0.000
215	A	219	GLY	0	0.039	0.031	34.703	0.025	0.025	0.000	0.000	0.000	0.000
216	A	220	VAL	0	-0.032	-0.004	30.763	-0.225	-0.225	0.000	0.000	0.000	0.000
217	A	221	VAL	0	-0.014	-0.002	28.653	0.267	0.267	0.000	0.000	0.000	0.000
218	A	222	ASN	0	0.030	0.019	26.503	-0.530	-0.530	0.000	0.000	0.000	0.000
219	A	223	ASP	-1	-0.766	-0.890	24.156	-12.098	-12.098	0.000	0.000	0.000	0.000
220	A	224	VAL	0	0.008	0.024	22.796	-0.592	-0.592	0.000	0.000	0.000	0.000
221	A	225	GLY	0	0.034	0.001	21.681	0.728	0.728	0.000	0.000	0.000	0.000
222	A	226	PHE	0	-0.023	0.003	19.174	-0.785	-0.785	0.000	0.000	0.000	0.000
223	A	227	ILE	0	0.010	0.005	17.394	0.785	0.785	0.000	0.000	0.000	0.000
224	A	228	THR	0	-0.038	-0.029	17.016	-0.970	-0.970	0.000	0.000	0.000	0.000
225	A	229	THR	0	0.028	0.023	15.210	0.486	0.486	0.000	0.000	0.000	0.000
226	A	230	PRO	0	0.025	-0.008	17.162	-0.324	-0.324	0.000	0.000	0.000	0.000
227	A	231	ALA	0	-0.025	0.003	11.862	-0.147	-0.147	0.000	0.000	0.000	0.000
228	A	232	GLY	0	0.003	0.009	12.174	-1.923	-1.923	0.000	0.000	0.000	0.000
229	A	233	THR	0	-0.012	-0.018	14.387	0.726	0.726	0.000	0.000	0.000	0.000
230	A	234	LEU	0	0.003	0.022	12.227	-1.387	-1.387	0.000	0.000	0.000	0.000
231	A	235	VAL	0	-0.014	-0.010	14.577	1.726	1.726	0.000	0.000	0.000	0.000
232	A	236	VAL	0	0.014	-0.003	15.503	-1.205	-1.205	0.000	0.000	0.000	0.000
233	A	237	ALA	0	0.015	0.014	17.977	1.116	1.116	0.000	0.000	0.000	0.000
234	A	238	VAL	0	0.006	-0.004	19.398	-0.479	-0.479	0.000	0.000	0.000	0.000
235	A	239	PHE	0	-0.025	-0.012	21.839	0.728	0.728	0.000	0.000	0.000	0.000
236	A	240	THR	0	-0.023	-0.021	24.425	-0.279	-0.279	0.000	0.000	0.000	0.000
237	A	241	GLU	-1	-0.809	-0.881	26.857	-10.046	-10.046	0.000	0.000	0.000	0.000
238	A	242	ASN	0	-0.021	-0.024	29.612	0.045	0.045	0.000	0.000	0.000	0.000
239	A	243	LEU	0	0.033	0.031	26.228	-0.018	-0.018	0.000	0.000	0.000	0.000
240	A	244	PRO	0	-0.033	-0.015	30.671	0.282	0.282	0.000	0.000	0.000	0.000
241	A	245	ASP	-1	-0.864	-0.933	32.970	-9.185	-9.185	0.000	0.000	0.000	0.000
242	A	246	LEU	0	0.011	0.002	32.565	-0.312	-0.312	0.000	0.000	0.000	0.000
243	A	247	HIS	0	0.012	0.001	31.668	-0.466	-0.466	0.000	0.000	0.000	0.000
244	A	248	ALA	0	0.007	0.005	29.745	-0.417	-0.417	0.000	0.000	0.000	0.000
245	A	249	GLY	0	0.040	0.019	28.021	-0.489	-0.489	0.000	0.000	0.000	0.000
246	A	250	GLU	-1	-0.826	-0.910	26.900	-10.841	-10.841	0.000	0.000	0.000	0.000
247	A	251	GLN	0	-0.010	0.001	25.980	-0.181	-0.181	0.000	0.000	0.000	0.000
248	A	252	ALA	0	0.031	0.029	23.889	-0.619	-0.619	0.000	0.000	0.000	0.000
249	A	253	ILE	0	0.006	0.000	22.139	-0.771	-0.771	0.000	0.000	0.000	0.000
250	A	254	GLY	0	0.045	0.040	21.099	-0.809	-0.809	0.000	0.000	0.000	0.000
251	A	255	ASP	-1	-0.833	-0.923	20.782	-14.652	-14.652	0.000	0.000	0.000	0.000
252	A	256	ILE	0	-0.016	-0.010	17.060	-1.094	-1.094	0.000	0.000	0.000	0.000
253	A	257	THR	0	-0.021	-0.025	16.426	-1.492	-1.492	0.000	0.000	0.000	0.000
254	A	258	ARG	1	0.848	0.927	16.436	14.630	14.630	0.000	0.000	0.000	0.000
255	A	259	ALA	0	0.040	0.025	14.468	-1.111	-1.111	0.000	0.000	0.000	0.000
256	A	260	ALA	0	0.016	0.004	12.118	-2.336	-2.336	0.000	0.000	0.000	0.000
257	A	261	LEU	0	-0.013	0.007	11.591	-2.298	-2.298	0.000	0.000	0.000	0.000
258	A	262	GLN	0	-0.060	-0.035	12.184	-1.059	-1.059	0.000	0.000	0.000	0.000
259	A	263	ALA	0	-0.024	-0.004	8.582	-1.954	-1.954	0.000	0.000	0.000	0.000
260	A	264	THR	0	-0.065	-0.061	7.133	-5.516	-5.516	0.000	0.000	0.000	0.000
261	A	265	GLY	0	-0.021	0.003	8.477	-0.631	-0.631	0.000	0.000	0.000	0.000
262	A	266	LEU	0	-0.053	-0.023	10.135	1.772	1.772	0.000	0.000	0.000	0.000
263	A	267	ILE	0	-0.037	-0.012	13.075	2.076	2.076	0.000	0.000	0.000	0.000
264	A	268	PRO	0	-0.023	-0.013	13.604	-1.571	-1.571	0.000	0.000	0.000	0.000
265	A	269	PRO	0	0.002	-0.021	11.880	0.319	0.319	0.000	0.000	0.000	0.000
266	A	270	GLY	-1	-0.907	-0.928	14.483	-17.209	-17.209	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)