FMO DATABASE

FMODB ID: 3M79L

Calculation Name: 2AH5-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2AH5

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H2

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	210
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2463117.444548
FMO2-HF: Nuclear repulsion	2381577.927431
FMO2-HF: Total energy	-81539.517117
FMO2-MP2: Total energy	-81779.68342

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:MET)

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

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.
-315.941	-301.129	13.107	-10.522	-17.401	-0.116

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.844 / q_NPA : 0.937

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	SER	0	-0.044	-0.020	3.181	2.834	4.872	0.027	-0.493	-1.573	-0.002
4	A	4	ILE	0	-0.055	-0.004	2.213	4.085	5.008	1.522	-1.082	-1.363	-0.003
100	A	100	TYR	0	-0.056	-0.030	3.923	-3.797	-3.472	0.002	-0.072	-0.256	0.000
176	A	176	GLN	0	0.039	0.026	2.792	-14.587	-12.402	0.114	-1.180	-1.120	-0.012
208	A	208	TYR	0	-0.057	-0.028	2.143	-22.132	-19.749	4.939	-3.172	-4.150	-0.038
209	A	209	PHE	0	-0.048	-0.046	2.147	-20.539	-17.073	3.249	-2.578	-4.138	-0.024
210	A	210	GLN	-1	-0.949	-0.964	2.598	-41.412	-37.920	3.254	-1.945	-4.801	-0.037
5	A	5	THR	0	-0.004	-0.014	5.550	1.244	1.244	0.000	0.000	0.000	0.000
6	A	6	ALA	0	-0.001	0.009	8.379	2.925	2.925	0.000	0.000	0.000	0.000
7	A	7	ILE	0	-0.002	0.014	6.915	-2.900	-2.900	0.000	0.000	0.000	0.000
8	A	8	PHE	0	-0.018	-0.013	9.797	2.569	2.569	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.057	0.019	12.119	-1.464	-1.464	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.709	-0.829	14.882	-14.412	-14.412	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.027	-0.021	18.027	-0.090	-0.090	0.000	0.000	0.000	0.000
12	A	12	ASP	-1	-0.766	-0.855	21.001	-12.061	-12.061	0.000	0.000	0.000	0.000
13	A	13	GLY	0	0.020	0.034	21.590	-0.471	-0.471	0.000	0.000	0.000	0.000
14	A	14	THR	0	-0.061	-0.052	15.816	-0.682	-0.682	0.000	0.000	0.000	0.000
15	A	15	LEU	0	0.015	0.008	16.604	-0.144	-0.144	0.000	0.000	0.000	0.000
16	A	16	VAL	0	-0.021	-0.031	19.800	0.491	0.491	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.800	-0.865	23.595	-11.481	-11.481	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.022	-0.066	26.036	0.461	0.461	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.039	-0.053	28.556	0.545	0.545	0.000	0.000	0.000	0.000
20	A	20	ILE	0	-0.010	-0.006	30.089	0.379	0.379	0.000	0.000	0.000	0.000
21	A	21	GLY	0	0.053	0.025	32.741	0.290	0.290	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.048	-0.022	28.404	0.270	0.270	0.000	0.000	0.000	0.000
23	A	23	HIS	0	0.033	0.010	32.934	0.109	0.109	0.000	0.000	0.000	0.000
24	A	24	ASN	0	-0.049	-0.027	35.273	0.325	0.325	0.000	0.000	0.000	0.000
25	A	25	ALA	0	0.010	0.021	35.711	0.260	0.260	0.000	0.000	0.000	0.000
26	A	26	PHE	0	0.010	0.006	32.734	0.237	0.237	0.000	0.000	0.000	0.000
27	A	27	THR	0	-0.029	-0.029	38.081	0.289	0.289	0.000	0.000	0.000	0.000
28	A	28	TYR	0	-0.041	-0.012	40.841	0.287	0.287	0.000	0.000	0.000	0.000
29	A	29	THR	0	0.002	-0.020	40.032	0.193	0.193	0.000	0.000	0.000	0.000
30	A	30	PHE	0	0.009	-0.014	38.787	0.127	0.127	0.000	0.000	0.000	0.000
31	A	31	LYS	1	0.840	0.923	43.982	6.915	6.915	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.885	-0.939	45.928	-6.528	-6.528	0.000	0.000	0.000	0.000
33	A	33	LEU	0	-0.026	-0.010	43.949	0.115	0.115	0.000	0.000	0.000	0.000
34	A	34	GLY	0	-0.031	-0.001	47.803	0.099	0.099	0.000	0.000	0.000	0.000
35	A	35	VAL	0	-0.045	-0.020	45.319	0.105	0.105	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.033	-0.032	46.319	-0.072	-0.072	0.000	0.000	0.000	0.000
37	A	37	SER	0	0.006	-0.004	40.743	-0.126	-0.126	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.009	0.009	38.387	0.075	0.075	0.000	0.000	0.000	0.000
39	A	39	ASP	-1	-0.805	-0.879	37.031	-8.691	-8.691	0.000	0.000	0.000	0.000
40	A	40	ALA	0	0.053	0.000	35.446	-0.174	-0.174	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.866	0.943	32.423	9.199	9.199	0.000	0.000	0.000	0.000
42	A	42	THR	0	-0.007	-0.026	32.417	-0.285	-0.285	0.000	0.000	0.000	0.000
43	A	43	ILE	0	-0.001	0.006	33.434	-0.196	-0.196	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.960	0.971	29.019	10.065	10.065	0.000	0.000	0.000	0.000
45	A	45	GLY	0	0.016	0.022	28.956	-0.387	-0.387	0.000	0.000	0.000	0.000
46	A	46	PHE	0	-0.016	-0.022	29.513	-0.106	-0.106	0.000	0.000	0.000	0.000
47	A	47	MET	0	-0.105	-0.020	27.402	-0.080	-0.080	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.061	0.026	25.237	-0.543	-0.543	0.000	0.000	0.000	0.000
49	A	49	PRO	0	-0.057	-0.016	25.860	-0.177	-0.177	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.026	0.015	27.701	0.208	0.208	0.000	0.000	0.000	0.000
51	A	51	LEU	0	0.013	0.024	30.165	0.178	0.178	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.864	-0.952	33.291	-9.236	-9.236	0.000	0.000	0.000	0.000
53	A	53	SER	0	-0.033	-0.017	31.784	0.321	0.321	0.000	0.000	0.000	0.000
54	A	54	SER	0	0.026	0.010	31.909	0.092	0.092	0.000	0.000	0.000	0.000
55	A	55	PHE	0	0.034	0.008	34.284	0.208	0.208	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.016	-0.008	37.004	0.241	0.241	0.000	0.000	0.000	0.000
57	A	57	THR	0	-0.092	-0.050	34.914	0.161	0.161	0.000	0.000	0.000	0.000
58	A	58	CYS	0	-0.100	-0.043	38.173	0.134	0.134	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.011	0.018	41.177	0.196	0.196	0.000	0.000	0.000	0.000
60	A	60	SER	0	0.020	0.015	42.847	-0.107	-0.107	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.957	0.968	42.358	7.084	7.084	0.000	0.000	0.000	0.000
62	A	62	ASP	-1	-0.921	-0.976	43.675	-6.903	-6.903	0.000	0.000	0.000	0.000
63	A	63	GLN	0	0.002	-0.004	45.407	0.016	0.016	0.000	0.000	0.000	0.000
64	A	64	ILE	0	-0.030	0.012	38.750	-0.117	-0.117	0.000	0.000	0.000	0.000
65	A	65	SER	0	-0.010	-0.012	40.620	-0.188	-0.188	0.000	0.000	0.000	0.000
66	A	66	GLU	-1	-0.865	-0.922	42.125	-6.847	-6.847	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.040	0.015	40.826	-0.035	-0.035	0.000	0.000	0.000	0.000
68	A	68	VAL	0	0.006	-0.001	36.706	-0.149	-0.149	0.000	0.000	0.000	0.000
69	A	69	GLN	0	-0.036	-0.016	38.726	-0.026	-0.026	0.000	0.000	0.000	0.000
70	A	70	ILE	0	0.023	0.017	41.235	-0.053	-0.053	0.000	0.000	0.000	0.000
71	A	71	TYR	0	0.063	0.044	32.294	-0.034	-0.034	0.000	0.000	0.000	0.000
72	A	72	ARG	1	0.885	0.918	31.797	9.517	9.517	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.106	-0.048	37.684	-0.004	-0.004	0.000	0.000	0.000	0.000
74	A	74	TYR	0	-0.016	-0.036	37.584	0.142	0.142	0.000	0.000	0.000	0.000
75	A	75	TYR	0	0.019	0.003	30.097	-0.171	-0.171	0.000	0.000	0.000	0.000
76	A	76	LYS	1	0.888	0.935	33.049	9.308	9.308	0.000	0.000	0.000	0.000
77	A	77	ALA	0	-0.014	0.010	36.576	0.014	0.014	0.000	0.000	0.000	0.000
78	A	78	LYS	1	0.853	0.922	38.170	8.025	8.025	0.000	0.000	0.000	0.000
79	A	79	GLY	0	0.023	0.008	35.065	-0.144	-0.144	0.000	0.000	0.000	0.000
80	A	80	ILE	0	-0.038	-0.018	30.745	-0.267	-0.267	0.000	0.000	0.000	0.000
81	A	81	TYR	0	0.002	-0.003	31.566	-0.282	-0.282	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.846	-0.871	33.792	-8.405	-8.405	0.000	0.000	0.000	0.000
83	A	83	ALA	0	-0.006	-0.011	28.671	-0.137	-0.137	0.000	0.000	0.000	0.000
84	A	84	GLN	0	-0.012	0.006	27.716	0.550	0.550	0.000	0.000	0.000	0.000
85	A	85	LEU	0	0.062	0.033	22.390	-0.328	-0.328	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.014	0.015	21.096	0.518	0.518	0.000	0.000	0.000	0.000
87	A	87	PRO	0	-0.009	-0.029	22.147	-0.164	-0.164	0.000	0.000	0.000	0.000
88	A	88	GLN	0	-0.063	-0.042	17.977	0.056	0.056	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.003	0.025	17.416	-0.876	-0.876	0.000	0.000	0.000	0.000
90	A	90	ILE	0	-0.005	0.003	17.666	-0.575	-0.575	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.799	-0.905	16.559	-16.883	-16.883	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.034	-0.015	11.309	-0.819	-0.819	0.000	0.000	0.000	0.000
93	A	93	LEU	0	0.005	0.001	12.931	-1.363	-1.363	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.934	-0.951	14.548	-14.801	-14.801	0.000	0.000	0.000	0.000
95	A	95	GLU	-1	-0.919	-0.960	10.829	-20.018	-20.018	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.027	-0.006	8.011	-1.453	-1.453	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.014	-0.031	10.355	-0.508	-0.508	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.095	-0.046	11.031	0.356	0.356	0.000	0.000	0.000	0.000
99	A	99	SER	0	-0.064	-0.034	7.185	0.072	0.072	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.015	0.037	10.079	1.278	1.278	0.000	0.000	0.000	0.000
102	A	102	LEU	0	-0.011	-0.010	11.554	-1.920	-1.920	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.000	-0.011	13.357	1.193	1.193	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.041	-0.012	15.434	-0.584	-0.584	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.013	-0.004	16.370	0.090	0.090	0.000	0.000	0.000	0.000
106	A	106	THR	0	-0.033	-0.020	18.592	-0.061	-0.061	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.038	0.002	21.332	0.032	0.032	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.807	0.904	24.415	12.299	12.299	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.827	-0.896	26.140	-10.456	-10.456	0.000	0.000	0.000	0.000
110	A	110	THR	0	0.019	0.000	25.793	-0.151	-0.151	0.000	0.000	0.000	0.000
111	A	111	SER	0	-0.026	-0.013	27.328	-0.181	-0.181	0.000	0.000	0.000	0.000
112	A	112	THR	0	0.040	0.011	29.640	0.159	0.159	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.028	0.017	24.176	-0.029	-0.029	0.000	0.000	0.000	0.000
114	A	114	GLN	0	0.007	0.018	25.375	-0.074	-0.074	0.000	0.000	0.000	0.000
115	A	115	ASP	-1	-0.899	-0.960	26.979	-9.872	-9.872	0.000	0.000	0.000	0.000
116	A	116	MET	0	-0.032	-0.006	26.001	-0.045	-0.045	0.000	0.000	0.000	0.000
117	A	117	ALA	0	0.037	0.019	23.542	-0.028	-0.028	0.000	0.000	0.000	0.000
118	A	118	LYS	1	0.865	0.940	25.208	10.756	10.756	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.027	-0.026	28.017	0.298	0.298	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.046	-0.017	26.017	0.219	0.219	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.965	-0.974	25.580	-10.932	-10.932	0.000	0.000	0.000	0.000
122	A	122	ILE	0	0.036	0.015	20.959	-0.348	-0.348	0.000	0.000	0.000	0.000
123	A	123	HIS	0	-0.056	-0.044	21.514	-0.487	-0.487	0.000	0.000	0.000	0.000
124	A	124	HIS	0	-0.036	-0.019	21.116	0.097	0.097	0.000	0.000	0.000	0.000
125	A	125	PHE	0	0.010	0.013	17.365	-0.012	-0.012	0.000	0.000	0.000	0.000
126	A	126	PHE	0	-0.027	-0.020	16.202	-1.021	-1.021	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.888	-0.932	17.103	-16.384	-16.384	0.000	0.000	0.000	0.000
128	A	128	GLY	0	-0.036	-0.031	19.045	0.614	0.614	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.053	-0.024	19.215	-0.607	-0.607	0.000	0.000	0.000	0.000
130	A	130	TYR	0	-0.021	-0.031	19.350	1.017	1.017	0.000	0.000	0.000	0.000
131	A	131	GLY	0	0.035	0.002	21.696	-0.453	-0.453	0.000	0.000	0.000	0.000
132	A	132	SER	0	0.013	-0.002	24.321	0.068	0.068	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.032	-0.028	26.592	0.427	0.427	0.000	0.000	0.000	0.000
134	A	134	PRO	0	-0.036	-0.039	29.195	-0.047	-0.047	0.000	0.000	0.000	0.000
135	A	135	GLU	-1	-0.921	-0.946	25.983	-11.870	-11.870	0.000	0.000	0.000	0.000
136	A	136	ALA	0	0.010	0.006	23.839	-0.260	-0.260	0.000	0.000	0.000	0.000
137	A	137	PRO	0	-0.031	-0.014	25.826	-0.004	-0.004	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.016	-0.011	24.021	-0.099	-0.099	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.809	0.897	18.183	15.794	15.794	0.000	0.000	0.000	0.000
140	A	140	ALA	0	0.047	0.022	18.344	-0.638	-0.638	0.000	0.000	0.000	0.000
141	A	141	ASP	-1	-0.853	-0.917	19.310	-13.404	-13.404	0.000	0.000	0.000	0.000
142	A	142	VAL	0	-0.011	-0.003	20.102	-0.162	-0.162	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.018	0.004	14.505	-0.267	-0.267	0.000	0.000	0.000	0.000
144	A	144	HIS	0	0.027	0.002	16.910	-0.862	-0.862	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.033	-0.006	18.812	-0.259	-0.259	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.020	0.024	16.864	0.190	0.190	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.027	-0.014	12.511	-0.429	-0.429	0.000	0.000	0.000	0.000
148	A	148	GLN	0	-0.034	-0.015	16.345	0.663	0.663	0.000	0.000	0.000	0.000
149	A	149	THR	0	-0.062	-0.039	19.631	0.624	0.624	0.000	0.000	0.000	0.000
150	A	150	HIS	0	-0.012	0.013	16.725	0.740	0.740	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.076	-0.035	17.147	-0.651	-0.651	0.000	0.000	0.000	0.000
152	A	152	LEU	0	-0.032	0.003	12.018	-0.575	-0.575	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.014	0.004	12.528	1.018	1.018	0.000	0.000	0.000	0.000
154	A	154	PRO	0	0.009	-0.005	11.595	-1.639	-1.639	0.000	0.000	0.000	0.000
155	A	155	GLU	-1	-0.861	-0.945	7.962	-27.723	-27.723	0.000	0.000	0.000	0.000
156	A	156	GLN	0	-0.033	-0.004	6.651	-4.785	-4.785	0.000	0.000	0.000	0.000
157	A	157	ALA	0	0.037	0.024	8.354	-0.617	-0.617	0.000	0.000	0.000	0.000
158	A	158	ILE	0	-0.014	-0.009	5.028	-3.674	-3.674	0.000	0.000	0.000	0.000
159	A	159	ILE	0	-0.016	0.006	8.120	2.345	2.345	0.000	0.000	0.000	0.000
160	A	160	ILE	0	-0.003	0.007	9.578	-1.169	-1.169	0.000	0.000	0.000	0.000
161	A	161	GLY	0	0.036	0.004	12.020	1.702	1.702	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.748	-0.857	15.300	-16.186	-16.186	0.000	0.000	0.000	0.000
163	A	163	THR	0	0.002	-0.023	18.116	1.059	1.059	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.882	0.919	18.315	12.124	12.124	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.016	-0.008	19.309	-0.142	-0.142	0.000	0.000	0.000	0.000
166	A	166	ASP	-1	-0.758	-0.858	15.590	-17.444	-17.444	0.000	0.000	0.000	0.000
167	A	167	MET	0	-0.030	0.000	13.359	-1.445	-1.445	0.000	0.000	0.000	0.000
168	A	168	LEU	0	-0.053	-0.021	15.207	-0.509	-0.509	0.000	0.000	0.000	0.000
169	A	169	GLY	0	0.070	0.038	17.057	-0.235	-0.235	0.000	0.000	0.000	0.000
170	A	170	ALA	0	0.004	0.020	11.553	-0.127	-0.127	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.922	0.957	13.336	17.331	17.331	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.972	-1.002	14.769	-14.830	-14.830	0.000	0.000	0.000	0.000
173	A	173	THR	0	-0.047	-0.045	14.505	0.154	0.154	0.000	0.000	0.000	0.000
174	A	174	GLY	0	-0.020	-0.002	12.644	0.245	0.245	0.000	0.000	0.000	0.000
175	A	175	ILE	0	-0.049	0.006	9.395	-1.901	-1.901	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.812	0.895	7.462	29.591	29.591	0.000	0.000	0.000	0.000
178	A	178	LEU	0	-0.028	-0.008	6.895	-1.204	-1.204	0.000	0.000	0.000	0.000
179	A	179	ALA	0	0.021	0.006	9.778	2.227	2.227	0.000	0.000	0.000	0.000
180	A	180	ILE	0	-0.038	-0.012	13.071	-0.769	-0.769	0.000	0.000	0.000	0.000
181	A	181	THR	0	-0.032	-0.052	15.497	1.218	1.218	0.000	0.000	0.000	0.000
182	A	182	TRP	0	-0.046	-0.021	14.590	0.414	0.414	0.000	0.000	0.000	0.000
183	A	183	GLY	0	0.018	0.023	20.524	0.526	0.526	0.000	0.000	0.000	0.000
184	A	184	PHE	0	-0.096	-0.053	21.876	0.641	0.641	0.000	0.000	0.000	0.000
185	A	185	GLY	0	-0.025	0.003	21.854	0.546	0.546	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.930	-0.961	21.806	-12.523	-12.523	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.020	-0.009	18.162	-1.101	-1.101	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.031	-0.019	19.567	-0.515	-0.515	0.000	0.000	0.000	0.000
189	A	189	ASP	-1	-0.869	-0.931	21.407	-13.138	-13.138	0.000	0.000	0.000	0.000
190	A	190	LEU	0	0.000	0.000	16.247	-0.445	-0.445	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.031	0.007	15.230	-0.957	-0.957	0.000	0.000	0.000	0.000
192	A	192	ASN	0	-0.057	-0.023	17.155	-0.336	-0.336	0.000	0.000	0.000	0.000
193	A	193	TYR	0	-0.013	-0.005	16.258	0.702	0.702	0.000	0.000	0.000	0.000
194	A	194	GLN	0	-0.081	-0.037	13.212	-1.105	-1.105	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.016	0.022	10.972	-1.250	-1.250	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.845	-0.925	5.687	-36.037	-36.037	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.050	-0.033	5.995	-3.989	-3.989	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.024	-0.018	7.991	2.273	2.273	0.000	0.000	0.000	0.000
199	A	199	ALA	0	0.009	0.026	11.596	-0.298	-0.298	0.000	0.000	0.000	0.000
200	A	200	HIS	0	-0.070	-0.049	13.802	2.121	2.121	0.000	0.000	0.000	0.000
201	A	201	LYS	1	0.923	0.954	16.017	16.212	16.212	0.000	0.000	0.000	0.000
202	A	202	PRO	0	0.051	0.023	14.871	-1.362	-1.362	0.000	0.000	0.000	0.000
203	A	203	LEU	0	0.023	0.003	13.060	-1.372	-1.372	0.000	0.000	0.000	0.000
204	A	204	GLU	-1	-0.832	-0.894	11.980	-21.349	-21.349	0.000	0.000	0.000	0.000
205	A	205	VAL	0	0.005	0.003	8.935	-2.264	-2.264	0.000	0.000	0.000	0.000
206	A	206	LEU	0	0.041	0.020	7.668	-4.094	-4.094	0.000	0.000	0.000	0.000
207	A	207	ALA	0	-0.020	-0.005	6.380	-2.702	-2.702	0.000	0.000	0.000	0.000

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