FMO DATABASE

FMODB ID: 4YM4N

Calculation Name: 6LE3-G-Xray547

Preferred Name:

Target Type:

Ligand Name: acetyl group

Ligand 3-letter code: ACE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 6LE3

Chain ID: G

ChEMBL ID:

UniProt ID: A0A1H3

Base Structure: X-ray

Registration Date: 2025-10-06

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	248
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2807483.693049
FMO2-HF: Nuclear repulsion	2718027.925496
FMO2-HF: Total energy	-89455.767553
FMO2-MP2: Total energy	-89715.844152

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:HIS)

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

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.
-87.926	-86.416	9.22	-5.361	-5.368	-0.05

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.845 / q_NPA : 0.902

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	PHE	0	0.000	-0.005	2.783	6.026	8.287	0.055	-0.921	-1.395	-0.003
4	A	9	ASP	-1	-0.859	-0.910	1.670	-68.548	-69.894	9.125	-4.155	-3.623	-0.043
5	A	10	LEU	0	0.010	0.014	3.175	4.839	5.434	0.040	-0.285	-0.350	-0.004
6	A	11	SER	0	-0.007	-0.026	5.993	7.444	7.444	0.000	0.000	0.000	0.000
7	A	12	GLY	0	-0.075	-0.031	7.970	-0.210	-0.210	0.000	0.000	0.000	0.000
8	A	13	LYS	1	0.795	0.916	9.065	26.852	26.852	0.000	0.000	0.000	0.000
9	A	14	VAL	0	0.009	0.010	11.681	0.085	0.085	0.000	0.000	0.000	0.000
10	A	15	ALA	0	-0.003	-0.005	13.810	-0.142	-0.142	0.000	0.000	0.000	0.000
11	A	16	CYS	0	-0.028	-0.004	15.782	0.942	0.942	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.005	0.008	16.598	-0.319	-0.319	0.000	0.000	0.000	0.000
13	A	18	THR	0	0.033	0.014	20.475	0.548	0.548	0.000	0.000	0.000	0.000
14	A	19	GLY	0	0.011	-0.003	23.793	-0.156	-0.156	0.000	0.000	0.000	0.000
15	A	20	ALA	0	-0.007	0.005	22.300	-0.040	-0.040	0.000	0.000	0.000	0.000
16	A	21	SER	0	0.024	0.013	23.763	-0.126	-0.126	0.000	0.000	0.000	0.000
17	A	22	SER	0	-0.078	-0.071	26.114	0.227	0.227	0.000	0.000	0.000	0.000
18	A	23	GLY	0	0.051	0.031	24.894	-0.359	-0.359	0.000	0.000	0.000	0.000
19	A	24	LEU	0	-0.002	-0.005	21.643	-0.506	-0.506	0.000	0.000	0.000	0.000
20	A	25	GLY	0	0.056	0.036	20.551	-0.782	-0.782	0.000	0.000	0.000	0.000
21	A	26	ARG	1	0.800	0.880	20.421	12.284	12.284	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.812	0.869	17.129	16.279	16.279	0.000	0.000	0.000	0.000
23	A	28	ALA	0	0.017	0.014	16.288	-1.146	-1.146	0.000	0.000	0.000	0.000
24	A	29	ALA	0	0.028	0.009	15.353	-1.277	-1.277	0.000	0.000	0.000	0.000
25	A	30	LEU	0	0.008	0.000	15.683	-0.877	-0.877	0.000	0.000	0.000	0.000
26	A	31	THR	0	-0.051	-0.028	11.673	-1.180	-1.180	0.000	0.000	0.000	0.000
27	A	32	LEU	0	-0.021	-0.025	10.884	-2.290	-2.290	0.000	0.000	0.000	0.000
28	A	33	ALA	0	0.020	0.017	10.692	-1.867	-1.867	0.000	0.000	0.000	0.000
29	A	34	ALA	0	-0.032	-0.011	11.457	-1.058	-1.058	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.030	-0.008	6.711	-1.956	-1.956	0.000	0.000	0.000	0.000
31	A	36	GLY	0	0.022	0.008	6.709	-4.730	-4.730	0.000	0.000	0.000	0.000
32	A	37	ALA	0	-0.029	-0.005	9.046	1.249	1.249	0.000	0.000	0.000	0.000
33	A	38	LYS	1	0.894	0.959	11.223	21.761	21.761	0.000	0.000	0.000	0.000
34	A	39	VAL	0	-0.026	-0.011	14.545	-0.081	-0.081	0.000	0.000	0.000	0.000
35	A	40	VAL	0	0.031	0.014	16.946	0.779	0.779	0.000	0.000	0.000	0.000
36	A	41	GLY	0	0.020	0.003	20.547	-0.152	-0.152	0.000	0.000	0.000	0.000
37	A	42	VAL	0	0.019	0.000	22.457	0.585	0.585	0.000	0.000	0.000	0.000
38	A	43	ALA	0	-0.011	-0.020	25.576	-0.030	-0.030	0.000	0.000	0.000	0.000
39	A	44	ARG	1	0.878	0.921	28.657	8.987	8.987	0.000	0.000	0.000	0.000
40	A	45	ARG	1	0.946	0.971	31.522	8.895	8.895	0.000	0.000	0.000	0.000
41	A	46	ALA	0	0.038	0.025	30.677	-0.222	-0.222	0.000	0.000	0.000	0.000
42	A	47	ASP	-1	-0.878	-0.934	29.879	-9.752	-9.752	0.000	0.000	0.000	0.000
43	A	48	ALA	0	0.017	0.013	28.817	-0.230	-0.230	0.000	0.000	0.000	0.000
44	A	49	LEU	0	-0.043	-0.022	25.266	-0.474	-0.474	0.000	0.000	0.000	0.000
45	A	50	ASP	-1	-0.859	-0.927	25.464	-10.932	-10.932	0.000	0.000	0.000	0.000
46	A	51	ASN	0	-0.006	-0.013	26.547	-0.412	-0.412	0.000	0.000	0.000	0.000
47	A	52	LEU	0	-0.061	-0.024	20.181	-0.315	-0.315	0.000	0.000	0.000	0.000
48	A	53	CYS	0	-0.029	-0.026	21.942	-0.728	-0.728	0.000	0.000	0.000	0.000
49	A	54	ALA	0	-0.034	-0.010	22.748	-0.318	-0.318	0.000	0.000	0.000	0.000
50	A	55	GLU	-1	-0.863	-0.902	20.640	-14.101	-14.101	0.000	0.000	0.000	0.000
51	A	56	ILE	0	-0.040	-0.017	16.664	-0.678	-0.678	0.000	0.000	0.000	0.000
52	A	57	GLY	0	0.037	0.035	18.402	-0.646	-0.646	0.000	0.000	0.000	0.000
53	A	58	PRO	0	-0.016	-0.031	19.302	-0.125	-0.125	0.000	0.000	0.000	0.000
54	A	59	ALA	0	-0.041	-0.014	15.006	-0.200	-0.200	0.000	0.000	0.000	0.000
55	A	60	ALA	0	0.012	0.005	17.049	-0.518	-0.518	0.000	0.000	0.000	0.000
56	A	61	ALA	0	-0.003	0.002	19.440	0.564	0.564	0.000	0.000	0.000	0.000
57	A	62	ALA	0	0.028	0.012	22.579	-0.255	-0.255	0.000	0.000	0.000	0.000
58	A	63	VAL	0	-0.003	-0.006	25.315	0.230	0.230	0.000	0.000	0.000	0.000
59	A	64	VAL	0	-0.016	-0.008	27.415	-0.025	-0.025	0.000	0.000	0.000	0.000
60	A	65	ALA	0	0.022	0.009	29.479	0.208	0.208	0.000	0.000	0.000	0.000
61	A	66	ASP	-1	-0.839	-0.924	31.316	-9.052	-9.052	0.000	0.000	0.000	0.000
62	A	67	VAL	0	0.011	0.005	27.380	0.128	0.128	0.000	0.000	0.000	0.000
63	A	68	ALA	0	-0.002	0.002	30.800	-0.020	-0.020	0.000	0.000	0.000	0.000
64	A	69	SER	0	-0.039	-0.007	33.924	0.296	0.296	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.966	0.969	34.976	8.026	8.026	0.000	0.000	0.000	0.000
66	A	71	ASP	-1	-0.878	-0.935	36.360	-7.839	-7.839	0.000	0.000	0.000	0.000
67	A	72	GLY	0	-0.011	-0.005	35.225	-0.056	-0.056	0.000	0.000	0.000	0.000
68	A	73	LEU	0	0.002	0.019	29.932	-0.292	-0.292	0.000	0.000	0.000	0.000
69	A	74	GLU	-1	-0.925	-0.958	31.266	-9.049	-9.049	0.000	0.000	0.000	0.000
70	A	75	ARG	1	0.908	0.931	31.611	8.820	8.820	0.000	0.000	0.000	0.000
71	A	76	THR	0	-0.027	-0.020	28.205	-0.260	-0.260	0.000	0.000	0.000	0.000
72	A	77	VAL	0	-0.001	-0.007	26.758	-0.438	-0.438	0.000	0.000	0.000	0.000
73	A	78	ALA	0	-0.009	0.011	26.845	-0.453	-0.453	0.000	0.000	0.000	0.000
74	A	79	ASP	-1	-0.832	-0.922	27.819	-10.131	-10.131	0.000	0.000	0.000	0.000
75	A	80	ILE	0	-0.042	-0.035	22.658	-0.349	-0.349	0.000	0.000	0.000	0.000
76	A	81	SER	0	-0.031	-0.027	23.227	-0.720	-0.720	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.055	-0.011	24.090	-0.288	-0.288	0.000	0.000	0.000	0.000
78	A	83	PRO	0	-0.051	-0.013	22.383	-0.043	-0.043	0.000	0.000	0.000	0.000
79	A	84	PHE	0	-0.005	-0.024	18.425	-0.425	-0.425	0.000	0.000	0.000	0.000
80	A	85	GLY	0	0.028	0.031	19.563	-0.601	-0.601	0.000	0.000	0.000	0.000
81	A	86	ALA	0	-0.015	-0.020	21.003	-0.026	-0.026	0.000	0.000	0.000	0.000
82	A	87	PRO	0	-0.033	-0.007	17.611	-0.712	-0.712	0.000	0.000	0.000	0.000
83	A	88	ASP	-1	-0.787	-0.888	13.690	-20.666	-20.666	0.000	0.000	0.000	0.000
84	A	89	ILE	0	-0.017	-0.013	10.786	-0.130	-0.130	0.000	0.000	0.000	0.000
85	A	90	LEU	0	-0.027	-0.007	15.391	0.735	0.735	0.000	0.000	0.000	0.000
86	A	91	VAL	0	0.022	0.008	16.446	0.038	0.038	0.000	0.000	0.000	0.000
87	A	92	HIS	0	-0.031	-0.022	19.357	0.708	0.708	0.000	0.000	0.000	0.000
88	A	93	ALA	0	0.024	0.003	21.630	0.190	0.190	0.000	0.000	0.000	0.000
89	A	94	ALA	0	-0.055	-0.014	23.615	0.424	0.424	0.000	0.000	0.000	0.000
90	A	95	GLY	0	-0.005	-0.013	27.110	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	96	VAL	0	-0.038	-0.014	30.122	0.083	0.083	0.000	0.000	0.000	0.000
92	A	97	ASN	0	0.018	-0.012	33.743	0.134	0.134	0.000	0.000	0.000	0.000
93	A	98	THR	0	-0.008	-0.003	36.162	-0.051	-0.051	0.000	0.000	0.000	0.000
94	A	99	ARG	1	0.840	0.920	35.476	8.621	8.621	0.000	0.000	0.000	0.000
95	A	100	GLU	-1	-0.732	-0.828	40.945	-7.071	-7.071	0.000	0.000	0.000	0.000
96	A	101	ALA	0	-0.021	-0.016	43.434	-0.158	-0.158	0.000	0.000	0.000	0.000
97	A	102	ALA	0	-0.037	-0.032	45.669	0.023	0.023	0.000	0.000	0.000	0.000
98	A	103	ASP	-1	-0.915	-0.954	46.889	-6.242	-6.242	0.000	0.000	0.000	0.000
99	A	104	ASP	-1	-0.910	-0.953	47.440	-6.386	-6.386	0.000	0.000	0.000	0.000
100	A	105	VAL	0	-0.120	-0.048	44.181	-0.056	-0.056	0.000	0.000	0.000	0.000
101	A	106	THR	0	0.001	-0.012	45.729	0.109	0.109	0.000	0.000	0.000	0.000
102	A	107	PHE	0	-0.001	-0.008	45.278	-0.139	-0.139	0.000	0.000	0.000	0.000
103	A	108	ASN	0	0.035	0.014	44.158	-0.127	-0.127	0.000	0.000	0.000	0.000
104	A	109	GLY	0	0.046	0.040	41.852	-0.210	-0.210	0.000	0.000	0.000	0.000
105	A	110	TRP	0	0.034	0.012	40.423	-0.329	-0.329	0.000	0.000	0.000	0.000
106	A	111	ASP	-1	-0.865	-0.948	39.689	-7.546	-7.546	0.000	0.000	0.000	0.000
107	A	112	GLN	0	-0.044	-0.033	37.863	-0.099	-0.099	0.000	0.000	0.000	0.000
108	A	113	THR	0	-0.030	-0.029	35.656	-0.370	-0.370	0.000	0.000	0.000	0.000
109	A	114	LEU	0	0.007	-0.007	34.845	-0.353	-0.353	0.000	0.000	0.000	0.000
110	A	115	ALA	0	-0.028	0.009	35.019	-0.242	-0.242	0.000	0.000	0.000	0.000
111	A	116	LEU	0	0.003	-0.008	30.380	-0.285	-0.285	0.000	0.000	0.000	0.000
112	A	117	ASN	0	-0.033	-0.022	30.335	-0.563	-0.563	0.000	0.000	0.000	0.000
113	A	118	LEU	0	-0.019	-0.008	29.982	-0.293	-0.293	0.000	0.000	0.000	0.000
114	A	119	SER	0	-0.045	-0.030	30.954	-0.109	-0.109	0.000	0.000	0.000	0.000
115	A	120	ALA	0	0.007	0.008	29.837	-0.149	-0.149	0.000	0.000	0.000	0.000
116	A	121	PRO	0	0.032	0.016	26.000	-0.217	-0.217	0.000	0.000	0.000	0.000
117	A	122	PHE	0	0.022	0.035	26.397	-0.368	-0.368	0.000	0.000	0.000	0.000
118	A	123	PHE	0	-0.032	-0.033	28.246	-0.159	-0.159	0.000	0.000	0.000	0.000
119	A	124	LEU	0	0.023	0.018	25.224	0.004	0.004	0.000	0.000	0.000	0.000
120	A	125	SER	0	0.026	-0.012	23.948	-0.547	-0.547	0.000	0.000	0.000	0.000
121	A	126	LYS	1	0.900	0.956	24.843	9.585	9.585	0.000	0.000	0.000	0.000
122	A	127	ALA	0	-0.030	-0.006	27.286	0.159	0.159	0.000	0.000	0.000	0.000
123	A	128	PHE	0	0.048	0.014	21.784	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	129	VAL	0	0.041	0.018	22.378	-0.417	-0.417	0.000	0.000	0.000	0.000
125	A	130	PRO	0	-0.057	-0.029	23.104	-0.272	-0.272	0.000	0.000	0.000	0.000
126	A	131	GLU	-1	-0.814	-0.897	21.768	-12.679	-12.679	0.000	0.000	0.000	0.000
127	A	132	MET	0	-0.021	-0.001	18.089	-0.406	-0.406	0.000	0.000	0.000	0.000
128	A	133	ARG	1	0.871	0.923	19.013	11.748	11.748	0.000	0.000	0.000	0.000
129	A	134	LYS	1	0.798	0.889	21.189	11.871	11.871	0.000	0.000	0.000	0.000
130	A	135	LYS	1	0.915	0.965	15.868	17.675	17.675	0.000	0.000	0.000	0.000
131	A	136	GLY	0	-0.011	0.019	16.402	-0.904	-0.904	0.000	0.000	0.000	0.000
132	A	137	TRP	0	-0.056	-0.042	9.528	0.217	0.217	0.000	0.000	0.000	0.000
133	A	138	GLY	0	0.018	-0.003	15.459	0.522	0.522	0.000	0.000	0.000	0.000
134	A	139	ARG	1	0.775	0.914	10.534	24.219	24.219	0.000	0.000	0.000	0.000
135	A	140	ILE	0	0.035	0.012	15.688	0.494	0.494	0.000	0.000	0.000	0.000
136	A	141	VAL	0	-0.004	-0.001	15.717	-0.064	-0.064	0.000	0.000	0.000	0.000
137	A	142	ASN	0	0.006	-0.026	18.978	0.464	0.464	0.000	0.000	0.000	0.000
138	A	143	PHE	0	0.035	0.022	19.979	-0.343	-0.343	0.000	0.000	0.000	0.000
139	A	144	ALA	0	0.021	0.016	24.111	0.614	0.614	0.000	0.000	0.000	0.000
140	A	145	SER	0	-0.008	-0.013	26.409	0.040	0.040	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.063	0.047	28.624	0.025	0.025	0.000	0.000	0.000	0.000
142	A	147	GLN	0	0.007	0.001	30.599	0.373	0.373	0.000	0.000	0.000	0.000
143	A	148	THR	0	-0.022	-0.028	28.756	0.078	0.078	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.059	-0.036	30.774	0.132	0.132	0.000	0.000	0.000	0.000
145	A	150	ARG	1	0.790	0.886	33.422	9.421	9.421	0.000	0.000	0.000	0.000
146	A	151	ALA	0	0.022	0.020	35.620	-0.127	-0.127	0.000	0.000	0.000	0.000
147	A	152	PHE	0	-0.015	-0.017	33.555	0.059	0.059	0.000	0.000	0.000	0.000
148	A	153	PRO	0	0.025	-0.007	39.183	0.032	0.032	0.000	0.000	0.000	0.000
149	A	154	GLY	0	0.042	0.031	40.761	-0.136	-0.136	0.000	0.000	0.000	0.000
150	A	155	GLY	0	-0.042	-0.016	38.282	-0.107	-0.107	0.000	0.000	0.000	0.000
151	A	156	ILE	0	0.023	0.026	38.076	-0.231	-0.231	0.000	0.000	0.000	0.000
152	A	157	ALA	0	0.076	0.036	39.164	-0.102	-0.102	0.000	0.000	0.000	0.000
153	A	158	TYR	0	0.009	-0.004	30.177	-0.287	-0.287	0.000	0.000	0.000	0.000
154	A	159	GLY	0	0.047	0.016	34.256	-0.281	-0.281	0.000	0.000	0.000	0.000
155	A	160	ALA	0	0.004	0.019	34.877	-0.195	-0.195	0.000	0.000	0.000	0.000
156	A	161	THR	0	-0.029	-0.020	33.085	-0.215	-0.215	0.000	0.000	0.000	0.000
157	A	162	LYS	1	0.862	0.933	27.612	10.609	10.609	0.000	0.000	0.000	0.000
158	A	163	GLY	0	0.040	0.033	30.339	-0.347	-0.347	0.000	0.000	0.000	0.000
159	A	164	GLY	0	-0.001	0.000	31.898	-0.150	-0.150	0.000	0.000	0.000	0.000
160	A	165	ILE	0	0.009	0.000	26.397	-0.190	-0.190	0.000	0.000	0.000	0.000
161	A	166	ALA	0	0.001	0.023	27.241	-0.451	-0.451	0.000	0.000	0.000	0.000
162	A	167	GLN	0	0.025	0.019	27.977	-0.337	-0.337	0.000	0.000	0.000	0.000
163	A	168	LEU	0	0.002	-0.002	27.891	-0.053	-0.053	0.000	0.000	0.000	0.000
164	A	169	THR	0	0.008	-0.003	22.909	-0.346	-0.346	0.000	0.000	0.000	0.000
165	A	170	ARG	1	0.905	0.952	24.854	10.452	10.452	0.000	0.000	0.000	0.000
166	A	171	ALA	0	0.005	0.013	26.921	-0.070	-0.070	0.000	0.000	0.000	0.000
167	A	172	MET	0	-0.051	-0.004	23.980	-0.182	-0.182	0.000	0.000	0.000	0.000
168	A	173	ALA	0	-0.002	0.006	22.917	-0.280	-0.280	0.000	0.000	0.000	0.000
169	A	174	GLU	-1	-0.987	-0.992	23.874	-10.630	-10.630	0.000	0.000	0.000	0.000
170	A	175	ALA	0	0.037	0.021	26.952	-0.026	-0.026	0.000	0.000	0.000	0.000
171	A	176	TRP	0	-0.027	-0.037	23.059	0.061	0.061	0.000	0.000	0.000	0.000
172	A	177	SER	0	0.027	0.008	20.510	-0.580	-0.580	0.000	0.000	0.000	0.000
173	A	178	PRO	0	-0.031	-0.006	20.637	-0.617	-0.617	0.000	0.000	0.000	0.000
174	A	179	ASP	-1	-0.850	-0.903	21.503	-12.747	-12.747	0.000	0.000	0.000	0.000
175	A	180	GLY	0	0.031	0.016	17.328	-0.484	-0.484	0.000	0.000	0.000	0.000
176	A	181	ILE	0	-0.051	-0.019	16.401	-1.264	-1.264	0.000	0.000	0.000	0.000
177	A	182	THR	0	-0.029	0.013	15.289	0.885	0.885	0.000	0.000	0.000	0.000
178	A	183	ALA	0	0.020	0.005	17.968	-0.197	-0.197	0.000	0.000	0.000	0.000
179	A	184	ASN	0	-0.017	-0.041	17.069	1.022	1.022	0.000	0.000	0.000	0.000
180	A	185	ALA	0	-0.007	0.001	20.285	0.149	0.149	0.000	0.000	0.000	0.000
181	A	186	ILE	0	0.011	0.013	17.482	-0.243	-0.243	0.000	0.000	0.000	0.000
182	A	187	GLY	0	0.026	-0.005	21.143	0.568	0.568	0.000	0.000	0.000	0.000
183	A	188	PRO	0	-0.030	0.000	23.377	-0.019	-0.019	0.000	0.000	0.000	0.000
184	A	189	GLY	0	0.028	-0.002	24.665	0.503	0.503	0.000	0.000	0.000	0.000
185	A	190	PHE	0	-0.051	-0.026	27.441	0.060	0.060	0.000	0.000	0.000	0.000
186	A	191	PHE	0	0.026	0.032	22.274	-0.141	-0.141	0.000	0.000	0.000	0.000
187	A	192	PRO	0	0.014	0.033	26.835	0.337	0.337	0.000	0.000	0.000	0.000
188	A	193	THR	0	-0.038	-0.038	26.304	-0.412	-0.412	0.000	0.000	0.000	0.000
189	A	194	GLU	-1	-0.738	-0.866	27.076	-10.963	-10.963	0.000	0.000	0.000	0.000
190	A	195	LEU	0	-0.022	0.006	30.351	0.381	0.381	0.000	0.000	0.000	0.000
191	A	196	THR	0	-0.051	-0.051	30.128	0.303	0.303	0.000	0.000	0.000	0.000
192	A	197	ALA	0	0.092	0.061	32.734	0.154	0.154	0.000	0.000	0.000	0.000
193	A	198	ALA	0	0.035	0.010	34.521	0.132	0.132	0.000	0.000	0.000	0.000
194	A	199	VAL	0	-0.132	-0.073	34.638	0.216	0.216	0.000	0.000	0.000	0.000
195	A	200	PHE	0	-0.022	-0.030	29.811	-0.061	-0.061	0.000	0.000	0.000	0.000
196	A	201	GLU	-1	-0.923	-0.943	35.126	-8.334	-8.334	0.000	0.000	0.000	0.000
197	A	202	ASP	-1	-0.868	-0.924	38.471	-7.328	-7.328	0.000	0.000	0.000	0.000
198	A	203	ASP	-1	-0.841	-0.926	38.396	-8.206	-8.206	0.000	0.000	0.000	0.000
199	A	204	ALA	0	-0.018	-0.006	38.958	-0.097	-0.097	0.000	0.000	0.000	0.000
200	A	205	ARG	1	0.865	0.932	37.569	8.071	8.071	0.000	0.000	0.000	0.000
201	A	206	ALA	0	0.031	0.021	34.752	-0.202	-0.202	0.000	0.000	0.000	0.000
202	A	207	ALA	0	0.039	0.016	34.868	-0.264	-0.264	0.000	0.000	0.000	0.000
203	A	208	ARG	1	0.925	0.968	36.678	7.504	7.504	0.000	0.000	0.000	0.000
204	A	209	ASN	0	-0.029	-0.020	33.360	0.132	0.132	0.000	0.000	0.000	0.000
205	A	210	ALA	0	0.016	0.016	32.067	-0.203	-0.203	0.000	0.000	0.000	0.000
206	A	211	ALA	0	0.013	0.019	32.853	-0.183	-0.183	0.000	0.000	0.000	0.000
207	A	212	GLN	0	-0.026	-0.012	33.649	0.257	0.257	0.000	0.000	0.000	0.000
208	A	213	THR	0	-0.078	-0.044	29.028	-0.210	-0.210	0.000	0.000	0.000	0.000
209	A	214	CYS	0	-0.047	-0.020	28.411	0.326	0.326	0.000	0.000	0.000	0.000
210	A	215	ILE	0	-0.052	-0.023	24.136	0.030	0.030	0.000	0.000	0.000	0.000
211	A	216	GLY	0	0.025	0.029	28.609	0.122	0.122	0.000	0.000	0.000	0.000
212	A	217	ARG	1	0.760	0.838	22.427	12.818	12.818	0.000	0.000	0.000	0.000
213	A	218	ASN	0	-0.025	-0.019	28.745	-0.171	-0.171	0.000	0.000	0.000	0.000
214	A	219	GLY	0	-0.002	0.009	24.829	-0.250	-0.250	0.000	0.000	0.000	0.000
215	A	220	THR	0	-0.027	-0.049	22.691	0.290	0.290	0.000	0.000	0.000	0.000
216	A	221	LEU	0	0.028	-0.011	21.472	-0.446	-0.446	0.000	0.000	0.000	0.000
217	A	222	SER	0	0.065	0.033	18.101	-0.338	-0.338	0.000	0.000	0.000	0.000
218	A	223	ASP	-1	-0.816	-0.847	17.264	-14.619	-14.619	0.000	0.000	0.000	0.000
219	A	224	MET	0	0.003	-0.001	18.016	-0.225	-0.225	0.000	0.000	0.000	0.000
220	A	225	ASP	-1	-0.751	-0.821	13.708	-18.837	-18.837	0.000	0.000	0.000	0.000
221	A	226	GLY	0	0.028	0.011	11.529	-1.419	-1.419	0.000	0.000	0.000	0.000
222	A	227	PRO	0	-0.004	-0.014	11.933	-1.452	-1.452	0.000	0.000	0.000	0.000
223	A	228	ILE	0	0.017	0.012	13.468	-0.156	-0.156	0.000	0.000	0.000	0.000
224	A	229	LEU	0	0.054	0.025	6.882	-0.525	-0.525	0.000	0.000	0.000	0.000
225	A	230	PHE	0	-0.033	0.003	9.541	-1.960	-1.960	0.000	0.000	0.000	0.000
226	A	231	LEU	0	-0.026	-0.007	10.721	-0.592	-0.592	0.000	0.000	0.000	0.000
227	A	232	CYS	0	-0.026	-0.001	11.170	1.601	1.601	0.000	0.000	0.000	0.000
228	A	233	SER	0	0.018	-0.005	6.253	-1.904	-1.904	0.000	0.000	0.000	0.000
229	A	234	ASP	-1	-0.823	-0.914	5.988	-34.701	-34.701	0.000	0.000	0.000	0.000
230	A	235	ALA	0	-0.053	-0.024	7.203	3.018	3.018	0.000	0.000	0.000	0.000
231	A	236	SER	0	-0.031	-0.022	8.622	2.938	2.938	0.000	0.000	0.000	0.000
232	A	237	ALA	0	0.019	0.005	10.923	1.958	1.958	0.000	0.000	0.000	0.000
233	A	238	TYR	0	-0.039	-0.016	12.704	1.544	1.544	0.000	0.000	0.000	0.000
234	A	239	VAL	0	-0.028	-0.007	14.769	1.042	1.042	0.000	0.000	0.000	0.000
235	A	240	THR	0	0.054	0.015	17.019	-0.460	-0.460	0.000	0.000	0.000	0.000
236	A	241	GLY	0	0.018	0.015	19.861	0.506	0.506	0.000	0.000	0.000	0.000
237	A	242	GLN	0	-0.087	-0.041	20.383	0.894	0.894	0.000	0.000	0.000	0.000
238	A	243	VAL	0	0.000	-0.015	22.268	-0.049	-0.049	0.000	0.000	0.000	0.000
239	A	244	LEU	0	0.012	0.015	16.788	0.174	0.174	0.000	0.000	0.000	0.000
240	A	245	MET	0	-0.013	0.004	20.986	-0.022	-0.022	0.000	0.000	0.000	0.000
241	A	246	VAL	0	-0.001	-0.006	19.087	-0.461	-0.461	0.000	0.000	0.000	0.000
242	A	247	ASP	-1	-0.741	-0.876	22.122	-11.313	-11.313	0.000	0.000	0.000	0.000
243	A	248	GLY	0	0.029	0.016	24.330	0.432	0.432	0.000	0.000	0.000	0.000
244	A	249	GLY	0	0.070	0.021	25.796	0.292	0.292	0.000	0.000	0.000	0.000
245	A	250	PHE	0	0.004	0.002	27.679	0.449	0.449	0.000	0.000	0.000	0.000
246	A	251	THR	0	-0.056	-0.064	28.048	0.321	0.321	0.000	0.000	0.000	0.000
247	A	252	ALA	0	-0.042	-0.016	28.934	0.140	0.140	0.000	0.000	0.000	0.000
248	A	253	LYS	0	0.034	0.054	31.014	0.455	0.455	0.000	0.000	0.000	0.000

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