FMO DATABASE

FMODB ID: QK5ZY

Calculation Name: 1FBA-A-Xray547

Preferred Name:

Target Type:

Ligand Name: acetyl group

Ligand 3-letter code: ACE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1FBA

Chain ID: A

ChEMBL ID:

UniProt ID: P07764

Base Structure: X-ray

Registration Date: 2025-09-02

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	360
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5753178.652275
FMO2-HF: Nuclear repulsion	5618000.004782
FMO2-HF: Total energy	-135178.647492
FMO2-MP2: Total energy	-135578.471984

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:THR)

Summations of interaction energy for fragment #1(A:1: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.
6.169	12.148	1.951	-3.148	-4.782	-0.027

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.863 / q_NPA : 0.915

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	TYR	0	0.048	0.038	2.919	4.165	7.015	0.124	-1.233	-1.740	-0.007
4	A	4	PHE	0	-0.030	-0.024	2.539	-10.588	-8.605	1.080	-1.338	-1.725	-0.018
5	A	5	ASN	0	0.013	0.014	5.003	3.474	3.506	-0.001	-0.003	-0.028	0.000
218	A	218	ASP	-1	-0.857	-0.911	3.915	-57.948	-57.756	-0.001	-0.029	-0.162	0.000
219	A	219	HIS	0	-0.067	-0.053	4.526	-5.755	-5.642	-0.001	-0.012	-0.101	0.000
220	A	220	HIS	1	0.774	0.897	2.341	62.508	63.317	0.750	-0.533	-1.026	-0.002
6	A	6	TYR	0	0.040	0.020	8.802	-1.548	-1.548	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.027	0.016	11.179	0.909	0.909	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.011	-0.013	14.177	-0.085	-0.085	0.000	0.000	0.000	0.000
9	A	9	LYS	1	0.926	0.944	17.135	13.285	13.285	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.823	-0.904	19.854	-14.167	-14.167	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.016	0.001	16.548	0.334	0.334	0.000	0.000	0.000	0.000
12	A	12	GLN	0	-0.062	-0.040	15.569	0.399	0.399	0.000	0.000	0.000	0.000
13	A	13	ASP	-1	-0.774	-0.865	18.946	-13.432	-13.432	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.756	-0.830	22.719	-11.985	-11.985	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.038	-0.015	17.713	0.283	0.283	0.000	0.000	0.000	0.000
16	A	16	ARG	1	0.860	0.916	20.019	14.941	14.941	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.906	-0.937	22.446	-10.361	-10.361	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.018	-0.012	24.529	0.469	0.469	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.024	0.011	22.627	0.372	0.372	0.000	0.000	0.000	0.000
20	A	20	GLN	0	0.000	-0.021	24.742	0.046	0.046	0.000	0.000	0.000	0.000
21	A	21	LYS	1	0.827	0.909	26.992	10.740	10.740	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.013	0.004	26.307	0.407	0.407	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.036	0.003	26.239	0.296	0.296	0.000	0.000	0.000	0.000
24	A	24	ALA	0	0.030	0.030	29.278	0.060	0.060	0.000	0.000	0.000	0.000
25	A	25	PRO	0	0.005	-0.020	32.154	0.154	0.154	0.000	0.000	0.000	0.000
26	A	26	GLY	0	0.003	0.013	34.483	0.216	0.216	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.858	0.939	33.928	8.919	8.919	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.058	0.052	32.253	-0.280	-0.280	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.051	-0.010	28.258	0.157	0.157	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.029	0.017	32.805	0.094	0.094	0.000	0.000	0.000	0.000
31	A	31	ALA	0	-0.044	-0.030	32.482	-0.208	-0.208	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.042	0.011	34.136	0.267	0.267	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.760	-0.860	31.227	-10.139	-10.139	0.000	0.000	0.000	0.000
34	A	34	GLU	-1	-0.846	-0.910	33.890	-8.686	-8.686	0.000	0.000	0.000	0.000
35	A	35	SER	0	0.063	0.037	34.849	0.164	0.164	0.000	0.000	0.000	0.000
36	A	36	GLY	0	0.068	0.028	36.633	0.163	0.163	0.000	0.000	0.000	0.000
37	A	37	PRO	0	0.032	0.008	38.418	0.186	0.186	0.000	0.000	0.000	0.000
38	A	38	THR	0	-0.021	-0.009	36.889	0.134	0.134	0.000	0.000	0.000	0.000
39	A	39	MET	0	-0.013	-0.009	39.583	0.070	0.070	0.000	0.000	0.000	0.000
40	A	40	GLY	0	0.036	0.011	41.561	0.175	0.175	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.956	0.982	41.582	7.746	7.746	0.000	0.000	0.000	0.000
42	A	42	ARG	1	0.949	0.979	38.353	8.083	8.083	0.000	0.000	0.000	0.000
43	A	43	LEU	0	0.002	0.008	44.824	0.104	0.104	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.013	0.014	47.621	0.076	0.076	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.960	-0.983	46.084	-6.801	-6.801	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.117	-0.053	48.970	0.106	0.106	0.000	0.000	0.000	0.000
47	A	47	GLY	0	0.001	0.009	51.363	0.104	0.104	0.000	0.000	0.000	0.000
48	A	48	VAL	0	-0.041	-0.012	50.170	0.092	0.092	0.000	0.000	0.000	0.000
49	A	49	GLU	-1	-0.896	-0.948	50.391	-6.177	-6.177	0.000	0.000	0.000	0.000
50	A	50	ASN	0	-0.022	-0.013	43.567	-0.100	-0.100	0.000	0.000	0.000	0.000
51	A	51	THR	0	0.055	0.032	47.290	-0.116	-0.116	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.872	-0.940	43.536	-7.373	-7.373	0.000	0.000	0.000	0.000
53	A	53	ASP	-1	-0.805	-0.877	45.830	-6.527	-6.527	0.000	0.000	0.000	0.000
54	A	54	ASN	0	0.018	0.005	48.401	0.037	0.037	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.754	0.847	41.737	7.418	7.418	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.747	0.851	43.934	6.438	6.438	0.000	0.000	0.000	0.000
57	A	57	ALA	0	0.018	0.003	45.091	-0.046	-0.046	0.000	0.000	0.000	0.000
58	A	58	TYR	0	-0.018	-0.038	42.325	0.065	0.065	0.000	0.000	0.000	0.000
59	A	59	ARG	1	0.855	0.901	38.137	8.089	8.089	0.000	0.000	0.000	0.000
60	A	60	GLN	0	0.036	0.017	43.052	-0.087	-0.087	0.000	0.000	0.000	0.000
61	A	61	LEU	0	-0.055	0.019	45.736	0.036	0.036	0.000	0.000	0.000	0.000
62	A	62	LEU	0	0.007	0.008	40.588	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.018	0.005	38.455	-0.084	-0.084	0.000	0.000	0.000	0.000
64	A	64	SER	0	-0.030	-0.034	43.005	0.040	0.040	0.000	0.000	0.000	0.000
65	A	65	THR	0	-0.018	-0.022	44.768	0.166	0.166	0.000	0.000	0.000	0.000
66	A	66	ASP	-1	-0.808	-0.893	45.950	-6.733	-6.733	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.037	0.013	44.457	-0.171	-0.171	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.878	0.942	43.945	6.931	6.931	0.000	0.000	0.000	0.000
69	A	69	LEU	0	-0.019	-0.024	41.033	-0.097	-0.097	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.036	0.021	39.608	-0.210	-0.210	0.000	0.000	0.000	0.000
71	A	71	GLU	-1	-0.909	-0.929	39.265	-7.373	-7.373	0.000	0.000	0.000	0.000
72	A	72	ASN	0	-0.042	-0.043	38.397	0.056	0.056	0.000	0.000	0.000	0.000
73	A	73	ILE	0	-0.028	-0.008	36.159	-0.213	-0.213	0.000	0.000	0.000	0.000
74	A	74	SER	0	-0.028	-0.032	31.619	0.166	0.166	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.031	0.000	32.188	-0.094	-0.094	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.024	-0.009	33.262	0.119	0.119	0.000	0.000	0.000	0.000
77	A	77	ILE	0	-0.045	-0.013	28.889	-0.210	-0.210	0.000	0.000	0.000	0.000
78	A	78	LEU	0	0.029	0.010	31.956	0.331	0.331	0.000	0.000	0.000	0.000
79	A	79	PHE	0	0.022	0.000	32.046	-0.379	-0.379	0.000	0.000	0.000	0.000
80	A	80	HIS	0	0.078	0.043	32.333	-0.083	-0.083	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.788	-0.867	34.093	-7.815	-7.815	0.000	0.000	0.000	0.000
82	A	82	THR	0	-0.030	-0.019	37.253	0.106	0.106	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.024	0.001	32.287	0.105	0.105	0.000	0.000	0.000	0.000
84	A	84	TYR	0	-0.056	-0.055	33.194	0.065	0.065	0.000	0.000	0.000	0.000
85	A	85	GLN	0	-0.057	-0.035	39.011	0.159	0.159	0.000	0.000	0.000	0.000
86	A	86	LYS	1	0.904	0.955	42.069	7.227	7.227	0.000	0.000	0.000	0.000
87	A	87	ALA	0	0.057	0.026	44.891	0.041	0.041	0.000	0.000	0.000	0.000
88	A	88	ASP	-1	-0.805	-0.889	47.586	-6.221	-6.221	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.878	-0.907	49.638	-6.378	-6.378	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.006	0.009	48.862	0.050	0.050	0.000	0.000	0.000	0.000
91	A	91	THR	0	-0.032	-0.037	44.988	-0.144	-0.144	0.000	0.000	0.000	0.000
92	A	92	PRO	0	-0.017	-0.020	41.322	-0.053	-0.053	0.000	0.000	0.000	0.000
93	A	93	PHE	0	0.012	0.001	40.194	-0.013	-0.013	0.000	0.000	0.000	0.000
94	A	94	ALA	0	0.040	0.016	36.691	-0.075	-0.075	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.905	-0.958	38.185	-7.372	-7.372	0.000	0.000	0.000	0.000
96	A	96	ILE	0	-0.006	-0.013	40.714	-0.004	-0.004	0.000	0.000	0.000	0.000
97	A	97	LEU	0	-0.015	-0.003	37.037	0.046	0.046	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.908	0.958	31.892	9.613	9.613	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.883	0.947	38.136	7.202	7.202	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.785	0.891	40.958	7.322	7.322	0.000	0.000	0.000	0.000
101	A	101	GLY	0	-0.004	0.003	37.797	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	102	ILE	0	-0.060	-0.011	35.812	-0.229	-0.229	0.000	0.000	0.000	0.000
103	A	103	ILE	0	-0.014	-0.010	29.575	-0.002	-0.002	0.000	0.000	0.000	0.000
104	A	104	LEU	0	-0.004	0.010	32.232	0.072	0.072	0.000	0.000	0.000	0.000
105	A	105	GLY	0	0.052	0.027	28.806	-0.401	-0.401	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.012	-0.008	26.791	0.393	0.393	0.000	0.000	0.000	0.000
107	A	107	LYS	1	0.825	0.908	27.034	9.818	9.818	0.000	0.000	0.000	0.000
108	A	108	VAL	0	-0.032	-0.025	22.798	0.267	0.267	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.826	-0.895	24.422	-11.876	-11.876	0.000	0.000	0.000	0.000
110	A	110	LYS	1	0.841	0.925	25.083	12.514	12.514	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.016	0.024	27.658	0.306	0.306	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.009	-0.007	26.560	-0.501	-0.501	0.000	0.000	0.000	0.000
113	A	113	VAL	0	0.016	0.006	24.701	0.385	0.385	0.000	0.000	0.000	0.000
114	A	114	PRO	0	0.017	0.015	26.174	-0.415	-0.415	0.000	0.000	0.000	0.000
115	A	115	LEU	0	-0.030	-0.008	21.842	-0.307	-0.307	0.000	0.000	0.000	0.000
116	A	116	PHE	0	0.000	0.002	25.484	0.358	0.358	0.000	0.000	0.000	0.000
117	A	117	GLY	0	0.005	-0.001	26.227	-0.373	-0.373	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.038	-0.018	25.823	0.069	0.069	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.867	-0.928	27.662	-9.699	-9.699	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.890	-0.945	30.336	-9.511	-9.511	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.759	-0.845	25.513	-12.639	-12.639	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.019	0.008	25.853	0.129	0.129	0.000	0.000	0.000	0.000
123	A	123	THR	0	-0.032	-0.027	19.984	-0.503	-0.503	0.000	0.000	0.000	0.000
124	A	124	THR	0	0.005	-0.025	22.179	0.715	0.715	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.016	-0.003	21.748	-0.858	-0.858	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.018	-0.024	22.612	0.284	0.284	0.000	0.000	0.000	0.000
127	A	127	LEU	0	-0.004	-0.011	16.203	0.046	0.046	0.000	0.000	0.000	0.000
128	A	128	ASP	-1	-0.896	-0.937	20.139	-13.658	-13.658	0.000	0.000	0.000	0.000
129	A	129	ASP	-1	-0.882	-0.944	22.193	-11.803	-11.803	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.048	-0.016	19.061	0.324	0.324	0.000	0.000	0.000	0.000
131	A	131	ALA	0	0.045	0.019	18.975	0.142	0.142	0.000	0.000	0.000	0.000
132	A	132	ALA	0	0.038	0.016	20.964	0.306	0.306	0.000	0.000	0.000	0.000
133	A	133	ARG	1	0.871	0.925	24.402	12.119	12.119	0.000	0.000	0.000	0.000
134	A	134	CYS	0	-0.038	-0.015	22.063	0.331	0.331	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.031	0.019	23.705	0.293	0.293	0.000	0.000	0.000	0.000
136	A	136	GLN	0	-0.055	-0.025	25.207	0.253	0.253	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.036	-0.021	26.289	0.168	0.168	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.778	0.889	25.208	12.317	12.317	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.814	0.919	27.739	10.525	10.525	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.823	-0.885	30.774	-9.122	-9.122	0.000	0.000	0.000	0.000
141	A	141	GLY	0	-0.010	0.002	31.571	0.237	0.237	0.000	0.000	0.000	0.000
142	A	142	CYS	0	-0.042	-0.028	28.576	0.143	0.143	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.785	-0.898	26.882	-10.981	-10.981	0.000	0.000	0.000	0.000
144	A	144	PHE	0	-0.025	-0.008	24.492	-0.537	-0.537	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.002	-0.005	22.804	0.430	0.430	0.000	0.000	0.000	0.000
146	A	146	LYS	1	0.822	0.904	24.186	10.605	10.605	0.000	0.000	0.000	0.000
147	A	147	TRP	0	0.016	-0.009	20.469	0.293	0.293	0.000	0.000	0.000	0.000
148	A	148	ARG	1	0.813	0.890	22.959	10.269	10.269	0.000	0.000	0.000	0.000
149	A	149	CYS	0	-0.049	0.017	19.845	0.130	0.130	0.000	0.000	0.000	0.000
150	A	150	VAL	0	-0.002	-0.003	23.357	0.278	0.278	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.007	0.003	20.974	-0.078	-0.078	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.886	0.920	25.549	10.597	10.597	0.000	0.000	0.000	0.000
153	A	153	ILE	0	0.007	0.015	28.528	-0.174	-0.174	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.050	0.026	30.046	0.363	0.363	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.901	0.961	31.747	8.875	8.875	0.000	0.000	0.000	0.000
156	A	156	ASN	0	-0.050	-0.055	29.211	0.110	0.110	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.017	0.027	26.879	-0.329	-0.329	0.000	0.000	0.000	0.000
158	A	158	PRO	0	-0.012	-0.027	23.549	0.296	0.296	0.000	0.000	0.000	0.000
159	A	159	SER	0	-0.002	-0.024	23.619	-0.420	-0.420	0.000	0.000	0.000	0.000
160	A	160	TYR	0	0.007	-0.011	14.457	-0.614	-0.614	0.000	0.000	0.000	0.000
161	A	161	GLN	0	0.020	0.010	18.496	-0.536	-0.536	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.003	-0.006	19.162	-0.746	-0.746	0.000	0.000	0.000	0.000
163	A	163	ILE	0	0.020	0.008	17.205	-0.434	-0.434	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.034	-0.010	12.651	-0.842	-0.842	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.826	-0.897	14.964	-18.674	-18.674	0.000	0.000	0.000	0.000
166	A	166	ASN	0	-0.020	-0.040	17.030	-0.154	-0.154	0.000	0.000	0.000	0.000
167	A	167	ALA	0	0.016	0.017	14.013	-0.040	-0.040	0.000	0.000	0.000	0.000
168	A	168	ASN	0	0.000	-0.003	11.186	-3.101	-3.101	0.000	0.000	0.000	0.000
169	A	169	VAL	0	-0.001	0.002	13.539	-0.843	-0.843	0.000	0.000	0.000	0.000
170	A	170	LEU	0	0.001	0.002	16.332	0.201	0.201	0.000	0.000	0.000	0.000
171	A	171	ALA	0	-0.008	0.002	11.050	0.036	0.036	0.000	0.000	0.000	0.000
172	A	172	ARG	1	0.911	0.961	11.378	22.038	22.038	0.000	0.000	0.000	0.000
173	A	173	TYR	0	0.019	-0.025	13.746	0.439	0.439	0.000	0.000	0.000	0.000
174	A	174	ALA	0	0.025	0.011	14.553	0.516	0.516	0.000	0.000	0.000	0.000
175	A	175	SER	0	-0.027	-0.009	10.825	0.646	0.646	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.017	-0.009	13.216	0.468	0.468	0.000	0.000	0.000	0.000
177	A	177	CYS	0	-0.010	0.008	16.195	0.936	0.936	0.000	0.000	0.000	0.000
178	A	178	GLN	0	-0.003	-0.013	14.395	-0.659	-0.659	0.000	0.000	0.000	0.000
179	A	179	SER	0	-0.081	-0.049	15.051	0.658	0.658	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.049	-0.033	16.761	1.175	1.175	0.000	0.000	0.000	0.000
181	A	181	ARG	1	0.836	0.876	19.912	12.939	12.939	0.000	0.000	0.000	0.000
182	A	182	ILE	0	-0.029	0.008	20.924	0.665	0.665	0.000	0.000	0.000	0.000
183	A	183	VAL	0	0.030	0.008	20.301	-0.770	-0.770	0.000	0.000	0.000	0.000
184	A	184	PRO	0	-0.063	-0.011	17.276	0.607	0.607	0.000	0.000	0.000	0.000
185	A	185	ILE	0	0.024	0.010	20.489	-0.247	-0.247	0.000	0.000	0.000	0.000
186	A	186	VAL	0	0.001	0.005	16.979	0.027	0.027	0.000	0.000	0.000	0.000
187	A	187	GLU	-1	-0.794	-0.909	20.153	-11.309	-11.309	0.000	0.000	0.000	0.000
188	A	188	PRO	0	-0.011	0.003	19.731	0.069	0.069	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.814	-0.901	22.133	-10.390	-10.390	0.000	0.000	0.000	0.000
190	A	190	VAL	0	-0.014	-0.007	24.342	-0.062	-0.062	0.000	0.000	0.000	0.000
191	A	191	LEU	0	-0.037	-0.019	26.713	0.341	0.341	0.000	0.000	0.000	0.000
192	A	192	PRO	0	-0.002	0.004	30.312	0.031	0.031	0.000	0.000	0.000	0.000
193	A	193	ASP	-1	-0.818	-0.925	33.470	-8.918	-8.918	0.000	0.000	0.000	0.000
194	A	194	GLY	0	0.048	0.033	34.404	-0.225	-0.225	0.000	0.000	0.000	0.000
195	A	195	ASP	-1	-0.932	-0.970	36.998	-8.100	-8.100	0.000	0.000	0.000	0.000
196	A	196	HIS	0	0.001	0.007	32.840	0.068	0.068	0.000	0.000	0.000	0.000
197	A	197	ASP	-1	-0.807	-0.908	34.703	-8.950	-8.950	0.000	0.000	0.000	0.000
198	A	198	LEU	0	0.013	-0.002	33.219	-0.278	-0.278	0.000	0.000	0.000	0.000
199	A	199	ASP	-1	-0.825	-0.877	31.776	-10.345	-10.345	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.896	0.937	27.801	10.257	10.257	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.047	0.022	28.985	-0.470	-0.470	0.000	0.000	0.000	0.000
202	A	202	GLN	0	-0.046	-0.030	27.459	-0.151	-0.151	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.831	0.897	25.686	9.827	9.827	0.000	0.000	0.000	0.000
204	A	204	VAL	0	-0.005	0.020	24.190	-0.680	-0.680	0.000	0.000	0.000	0.000
205	A	205	THR	0	0.012	-0.006	23.096	-0.642	-0.642	0.000	0.000	0.000	0.000
206	A	206	GLU	-1	-0.836	-0.907	21.775	-13.069	-13.069	0.000	0.000	0.000	0.000
207	A	207	THR	0	-0.044	-0.035	19.782	-0.895	-0.895	0.000	0.000	0.000	0.000
208	A	208	VAL	0	-0.012	-0.006	18.331	-1.081	-1.081	0.000	0.000	0.000	0.000
209	A	209	LEU	0	0.005	0.000	17.600	-1.072	-1.072	0.000	0.000	0.000	0.000
210	A	210	ALA	0	0.025	0.014	15.636	-1.108	-1.108	0.000	0.000	0.000	0.000
211	A	211	ALA	0	-0.007	0.002	13.579	-1.872	-1.872	0.000	0.000	0.000	0.000
212	A	212	VAL	0	0.008	0.000	12.750	-1.816	-1.816	0.000	0.000	0.000	0.000
213	A	213	TYR	0	0.064	0.011	12.611	-1.532	-1.532	0.000	0.000	0.000	0.000
214	A	214	LYS	1	0.798	0.899	5.760	40.653	40.653	0.000	0.000	0.000	0.000
215	A	215	ALA	0	0.048	0.024	7.949	-4.320	-4.320	0.000	0.000	0.000	0.000
216	A	216	LEU	0	0.013	-0.007	8.758	-2.503	-2.503	0.000	0.000	0.000	0.000
217	A	217	SER	0	-0.028	0.005	6.577	-2.896	-2.896	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.022	0.017	7.370	2.519	2.519	0.000	0.000	0.000	0.000
222	A	222	TYR	0	0.033	0.026	11.168	-0.130	-0.130	0.000	0.000	0.000	0.000
223	A	223	LEU	0	0.042	0.024	12.337	1.485	1.485	0.000	0.000	0.000	0.000
224	A	224	GLU	-1	-0.815	-0.894	15.313	-18.495	-18.495	0.000	0.000	0.000	0.000
225	A	225	GLY	0	-0.020	-0.006	17.548	1.170	1.170	0.000	0.000	0.000	0.000
226	A	226	THR	0	-0.083	-0.059	16.010	-0.210	-0.210	0.000	0.000	0.000	0.000
227	A	227	LEU	0	0.009	0.011	19.157	0.496	0.496	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.023	0.003	18.909	-0.475	-0.475	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.832	0.925	21.673	11.747	11.747	0.000	0.000	0.000	0.000
230	A	230	PRO	0	0.031	0.028	23.337	-0.112	-0.112	0.000	0.000	0.000	0.000
231	A	231	ASN	0	0.027	-0.003	24.903	0.113	0.113	0.000	0.000	0.000	0.000
232	A	232	MET	0	-0.006	0.021	27.539	-0.106	-0.106	0.000	0.000	0.000	0.000
233	A	233	VAL	0	-0.033	-0.006	27.760	-0.086	-0.086	0.000	0.000	0.000	0.000
234	A	234	THR	0	-0.009	-0.030	30.487	0.216	0.216	0.000	0.000	0.000	0.000
235	A	235	ALA	0	-0.004	0.013	33.327	-0.209	-0.209	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.021	0.013	35.393	-0.046	-0.046	0.000	0.000	0.000	0.000
237	A	237	GLN	0	-0.045	-0.038	36.250	0.108	0.108	0.000	0.000	0.000	0.000
238	A	238	SER	0	-0.064	-0.043	38.663	0.267	0.267	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.009	0.016	39.016	0.186	0.186	0.000	0.000	0.000	0.000
240	A	241	LYS	1	0.908	0.950	40.956	7.038	7.038	0.000	0.000	0.000	0.000
241	A	242	LYS	1	0.857	0.903	40.527	7.540	7.540	0.000	0.000	0.000	0.000
242	A	243	ASN	0	-0.002	-0.018	37.575	-0.011	-0.011	0.000	0.000	0.000	0.000
243	A	244	THR	0	-0.026	-0.036	40.106	0.037	0.037	0.000	0.000	0.000	0.000
244	A	245	PRO	0	0.038	0.009	38.636	-0.223	-0.223	0.000	0.000	0.000	0.000
245	A	246	GLU	-1	-0.842	-0.915	37.231	-7.993	-7.993	0.000	0.000	0.000	0.000
246	A	247	GLU	-1	-0.858	-0.901	36.399	-8.254	-8.254	0.000	0.000	0.000	0.000
247	A	248	ILE	0	0.020	0.014	33.942	-0.331	-0.331	0.000	0.000	0.000	0.000
248	A	249	ALA	0	-0.008	0.019	32.704	-0.421	-0.421	0.000	0.000	0.000	0.000
249	A	250	LEU	0	-0.007	-0.006	31.807	-0.397	-0.397	0.000	0.000	0.000	0.000
250	A	251	ALA	0	0.035	0.019	30.629	-0.374	-0.374	0.000	0.000	0.000	0.000
251	A	252	THR	0	0.008	-0.014	28.208	-0.529	-0.529	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.007	-0.009	27.047	-0.546	-0.546	0.000	0.000	0.000	0.000
253	A	254	GLN	0	-0.036	-0.023	26.676	-0.554	-0.554	0.000	0.000	0.000	0.000
254	A	255	ALA	0	0.051	0.022	24.525	-0.523	-0.523	0.000	0.000	0.000	0.000
255	A	256	LEU	0	-0.008	0.009	22.528	-0.744	-0.744	0.000	0.000	0.000	0.000
256	A	257	ARG	1	0.880	0.929	21.665	11.190	11.190	0.000	0.000	0.000	0.000
257	A	258	ARG	1	0.802	0.907	21.371	11.665	11.665	0.000	0.000	0.000	0.000
258	A	259	THR	0	-0.057	-0.036	17.841	-0.712	-0.712	0.000	0.000	0.000	0.000
259	A	260	VAL	0	0.007	0.016	16.870	-1.202	-1.202	0.000	0.000	0.000	0.000
260	A	261	PRO	0	0.002	0.006	14.057	0.614	0.614	0.000	0.000	0.000	0.000
261	A	262	ALA	0	0.002	-0.013	17.145	0.430	0.430	0.000	0.000	0.000	0.000
262	A	263	ALA	0	-0.002	0.015	15.903	0.499	0.499	0.000	0.000	0.000	0.000
263	A	264	VAL	0	-0.034	-0.008	16.979	-0.045	-0.045	0.000	0.000	0.000	0.000
264	A	265	THR	0	0.022	-0.011	19.055	0.683	0.683	0.000	0.000	0.000	0.000
265	A	266	GLY	0	-0.015	-0.016	22.341	0.698	0.698	0.000	0.000	0.000	0.000
266	A	267	VAL	0	-0.025	-0.004	23.124	-0.577	-0.577	0.000	0.000	0.000	0.000
267	A	268	THR	0	-0.024	-0.023	25.213	0.434	0.434	0.000	0.000	0.000	0.000
268	A	269	PHE	0	0.046	0.017	27.685	-0.159	-0.159	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.006	0.007	27.183	0.347	0.347	0.000	0.000	0.000	0.000
270	A	271	SER	0	-0.003	-0.006	30.539	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	272	GLY	0	0.038	0.027	33.083	0.102	0.102	0.000	0.000	0.000	0.000
272	A	273	GLY	0	-0.020	-0.024	33.945	0.169	0.169	0.000	0.000	0.000	0.000
273	A	274	GLN	0	-0.011	-0.016	34.348	0.401	0.401	0.000	0.000	0.000	0.000
274	A	275	SER	0	-0.010	-0.001	38.643	-0.068	-0.068	0.000	0.000	0.000	0.000
275	A	276	GLU	-1	-0.748	-0.856	40.438	-7.327	-7.327	0.000	0.000	0.000	0.000
276	A	277	GLU	-1	-0.769	-0.820	41.439	-7.227	-7.227	0.000	0.000	0.000	0.000
277	A	278	GLU	-1	-0.834	-0.901	39.920	-7.824	-7.824	0.000	0.000	0.000	0.000
278	A	279	ALA	0	0.034	0.017	36.576	-0.141	-0.141	0.000	0.000	0.000	0.000
279	A	280	THR	0	0.009	0.020	36.911	-0.206	-0.206	0.000	0.000	0.000	0.000
280	A	281	VAL	0	0.000	-0.007	38.924	-0.092	-0.092	0.000	0.000	0.000	0.000
281	A	282	ASN	0	0.024	-0.009	35.889	0.045	0.045	0.000	0.000	0.000	0.000
282	A	283	LEU	0	-0.032	0.002	32.543	-0.206	-0.206	0.000	0.000	0.000	0.000
283	A	284	SER	0	0.000	-0.005	35.240	-0.173	-0.173	0.000	0.000	0.000	0.000
284	A	285	ALA	0	0.014	0.017	37.248	-0.021	-0.021	0.000	0.000	0.000	0.000
285	A	286	ILE	0	-0.007	-0.014	30.742	-0.115	-0.115	0.000	0.000	0.000	0.000
286	A	287	ASN	0	-0.067	-0.038	32.689	-0.419	-0.419	0.000	0.000	0.000	0.000
287	A	288	ASN	0	-0.041	-0.040	34.384	0.094	0.094	0.000	0.000	0.000	0.000
288	A	289	VAL	0	-0.014	0.015	32.150	0.120	0.120	0.000	0.000	0.000	0.000
289	A	290	PRO	0	-0.002	0.014	33.869	-0.211	-0.211	0.000	0.000	0.000	0.000
290	A	291	LEU	0	-0.041	-0.036	29.671	-0.150	-0.150	0.000	0.000	0.000	0.000
291	A	292	ILE	0	0.010	0.002	26.997	0.003	0.003	0.000	0.000	0.000	0.000
292	A	293	ARG	1	0.877	0.948	26.840	9.416	9.416	0.000	0.000	0.000	0.000
293	A	294	PRO	0	-0.032	-0.005	22.887	0.270	0.270	0.000	0.000	0.000	0.000
294	A	295	TRP	0	0.010	0.007	20.776	0.509	0.509	0.000	0.000	0.000	0.000
295	A	296	ALA	0	0.013	0.016	24.997	0.451	0.451	0.000	0.000	0.000	0.000
296	A	297	LEU	0	-0.022	-0.008	26.918	-0.373	-0.373	0.000	0.000	0.000	0.000
297	A	298	THR	0	0.017	-0.029	29.301	0.522	0.522	0.000	0.000	0.000	0.000
298	A	299	PHE	0	0.031	0.027	30.414	-0.264	-0.264	0.000	0.000	0.000	0.000
299	A	300	SER	0	0.019	0.010	29.317	-0.176	-0.176	0.000	0.000	0.000	0.000
300	A	301	TYR	0	-0.029	-0.032	31.328	-0.158	-0.158	0.000	0.000	0.000	0.000
301	A	302	GLY	0	0.067	0.042	34.537	0.065	0.065	0.000	0.000	0.000	0.000
302	A	303	ARG	1	0.914	0.936	36.384	7.909	7.909	0.000	0.000	0.000	0.000
303	A	304	ALA	0	0.022	0.012	37.385	0.222	0.222	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.015	-0.002	36.973	0.081	0.081	0.000	0.000	0.000	0.000
305	A	306	GLN	0	0.011	0.014	38.213	0.312	0.312	0.000	0.000	0.000	0.000
306	A	307	ALA	0	-0.038	0.002	42.496	0.150	0.150	0.000	0.000	0.000	0.000
307	A	308	SER	0	-0.019	-0.064	44.643	0.224	0.224	0.000	0.000	0.000	0.000
308	A	309	VAL	0	-0.050	-0.005	44.327	0.164	0.164	0.000	0.000	0.000	0.000
309	A	310	LEU	0	-0.001	0.002	43.699	0.146	0.146	0.000	0.000	0.000	0.000
310	A	311	ARG	1	0.957	0.978	47.763	6.266	6.266	0.000	0.000	0.000	0.000
311	A	312	ALA	0	-0.007	0.002	50.389	0.142	0.142	0.000	0.000	0.000	0.000
312	A	313	TRP	0	-0.005	0.000	48.292	0.047	0.047	0.000	0.000	0.000	0.000
313	A	314	ALA	0	0.011	-0.012	51.751	0.123	0.123	0.000	0.000	0.000	0.000
314	A	315	GLY	0	0.043	0.009	51.992	0.095	0.095	0.000	0.000	0.000	0.000
315	A	316	LYS	1	0.827	0.926	53.042	5.562	5.562	0.000	0.000	0.000	0.000
316	A	317	LYS	1	0.907	0.939	52.614	5.953	5.953	0.000	0.000	0.000	0.000
317	A	318	GLU	-1	-0.808	-0.915	56.098	-5.520	-5.520	0.000	0.000	0.000	0.000
318	A	319	ASN	0	-0.046	-0.016	54.563	0.088	0.088	0.000	0.000	0.000	0.000
319	A	320	ILE	0	-0.005	0.004	50.758	-0.118	-0.118	0.000	0.000	0.000	0.000
320	A	321	ALA	0	0.069	0.032	51.403	-0.120	-0.120	0.000	0.000	0.000	0.000
321	A	322	ALA	0	0.001	0.015	52.476	-0.060	-0.060	0.000	0.000	0.000	0.000
322	A	323	GLY	0	0.038	0.011	49.687	-0.082	-0.082	0.000	0.000	0.000	0.000
323	A	324	GLN	0	-0.018	-0.032	47.596	-0.029	-0.029	0.000	0.000	0.000	0.000
324	A	325	ASN	0	-0.029	-0.026	47.808	-0.109	-0.109	0.000	0.000	0.000	0.000
325	A	326	GLU	-1	-0.847	-0.901	47.690	-6.519	-6.519	0.000	0.000	0.000	0.000
326	A	327	LEU	0	0.002	0.008	41.261	-0.135	-0.135	0.000	0.000	0.000	0.000
327	A	328	LEU	0	-0.009	-0.005	43.789	-0.173	-0.173	0.000	0.000	0.000	0.000
328	A	329	LYS	1	0.819	0.906	45.188	6.342	6.342	0.000	0.000	0.000	0.000
329	A	330	ARG	1	0.854	0.912	42.355	7.216	7.216	0.000	0.000	0.000	0.000
330	A	331	ALA	0	0.036	0.020	40.289	-0.201	-0.201	0.000	0.000	0.000	0.000
331	A	332	LYS	1	0.829	0.923	40.564	7.251	7.251	0.000	0.000	0.000	0.000
332	A	333	ALA	0	-0.007	0.000	42.254	-0.083	-0.083	0.000	0.000	0.000	0.000
333	A	334	ASN	0	-0.011	-0.032	37.392	-0.231	-0.231	0.000	0.000	0.000	0.000
334	A	335	GLY	0	0.028	0.023	37.481	-0.243	-0.243	0.000	0.000	0.000	0.000
335	A	336	ASP	-1	-0.837	-0.926	38.393	-7.535	-7.535	0.000	0.000	0.000	0.000
336	A	337	ALA	0	-0.009	-0.005	37.832	-0.054	-0.054	0.000	0.000	0.000	0.000
337	A	338	ALA	0	0.000	-0.001	33.985	-0.164	-0.164	0.000	0.000	0.000	0.000
338	A	339	GLN	0	-0.032	-0.018	34.484	0.014	0.014	0.000	0.000	0.000	0.000
339	A	340	GLY	0	-0.007	0.010	37.063	0.083	0.083	0.000	0.000	0.000	0.000
340	A	341	LYS	1	0.884	0.941	38.327	7.802	7.802	0.000	0.000	0.000	0.000
341	A	342	TYR	0	-0.048	-0.035	41.100	0.210	0.210	0.000	0.000	0.000	0.000
342	A	343	VAL	0	0.041	0.025	42.914	-0.047	-0.047	0.000	0.000	0.000	0.000
343	A	345	ALA	0	0.031	0.013	45.261	0.030	0.030	0.000	0.000	0.000	0.000
344	A	346	GLY	0	0.008	-0.002	46.350	0.155	0.155	0.000	0.000	0.000	0.000
345	A	347	SER	0	-0.071	-0.038	47.114	0.103	0.103	0.000	0.000	0.000	0.000
346	A	348	ALA	0	-0.001	-0.001	46.223	0.085	0.085	0.000	0.000	0.000	0.000
347	A	349	GLY	0	-0.009	-0.002	48.217	0.065	0.065	0.000	0.000	0.000	0.000
348	A	351	ALA	0	-0.029	-0.033	48.103	-0.137	-0.137	0.000	0.000	0.000	0.000
349	A	352	GLY	0	-0.001	0.016	46.545	-0.136	-0.136	0.000	0.000	0.000	0.000
350	A	353	SER	0	-0.019	-0.023	44.305	0.083	0.083	0.000	0.000	0.000	0.000
351	A	354	GLY	0	0.044	0.023	46.371	0.006	0.006	0.000	0.000	0.000	0.000
352	A	355	SER	0	0.015	-0.001	42.637	-0.213	-0.213	0.000	0.000	0.000	0.000
353	A	356	LEU	0	-0.019	-0.009	39.876	0.118	0.118	0.000	0.000	0.000	0.000
354	A	357	PHE	0	0.002	0.011	36.386	-0.114	-0.114	0.000	0.000	0.000	0.000
355	A	358	VAL	0	-0.072	-0.034	38.360	0.250	0.250	0.000	0.000	0.000	0.000
356	A	359	ALA	0	0.034	0.027	37.316	-0.218	-0.218	0.000	0.000	0.000	0.000
357	A	360	ASN	0	-0.032	-0.030	35.056	0.154	0.154	0.000	0.000	0.000	0.000
358	A	361	HIS	0	-0.011	-0.002	31.633	-0.197	-0.197	0.000	0.000	0.000	0.000
359	A	362	ALA	0	-0.026	-0.009	29.356	-0.200	-0.200	0.000	0.000	0.000	0.000
360	A	363	TYR	-1	-0.892	-0.923	31.060	-9.652	-9.652	0.000	0.000	0.000	0.000

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