FMO DATABASE

FMODB ID: N863Q

Calculation Name: 4L0M-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenine

Ligand 3-letter code: ADE

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 4L0M

Chain ID: A

ChEMBL ID:

UniProt ID: O50162

Base Structure: X-ray

Registration Date: 2025-10-04

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	237
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3076922.700341
FMO2-HF: Nuclear repulsion	2985045.818303
FMO2-HF: Total energy	-91876.882039
FMO2-MP2: Total energy	-92149.346238

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.
-77.273	-66.587	19.162	-11.377	-18.473	-0.11

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 : 0.797 / q_NPA : 0.895

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	LEU	0	0.020	0.010	3.824	4.896	6.417	-0.018	-0.458	-1.046	0.000
38	A	38	LYS	1	0.873	0.944	2.456	30.417	31.108	0.403	-0.162	-0.931	0.000
44	A	44	LYS	1	0.792	0.877	4.768	30.350	30.407	-0.001	-0.002	-0.054	0.000
45	A	45	ASP	-1	-0.898	-0.937	2.646	-46.364	-45.508	1.576	-0.675	-1.758	-0.002
46	A	46	VAL	0	0.004	0.000	2.234	-24.002	-21.687	4.795	-3.668	-3.442	-0.038
47	A	47	ILE	0	0.002	-0.005	3.144	3.372	4.505	1.082	-0.366	-1.849	-0.001
48	A	48	SER	0	-0.032	-0.012	5.658	-0.969	-1.023	-0.001	-0.012	0.067	0.000
69	A	69	TYR	0	0.025	0.013	3.156	-1.547	-0.910	0.029	-0.089	-0.577	0.000
70	A	70	LYS	1	0.958	0.986	4.067	35.737	36.176	0.001	-0.109	-0.331	0.000
71	A	71	ILE	0	-0.026	-0.016	2.423	-18.160	-15.535	3.459	-2.249	-3.836	-0.026
72	A	72	THR	0	-0.066	-0.051	1.917	-17.282	-17.332	7.837	-3.420	-4.367	-0.042
73	A	73	HIS	0	0.060	0.043	3.870	-2.770	-2.254	0.000	-0.167	-0.349	-0.001
4	A	4	ILE	0	0.014	0.003	5.510	2.769	2.769	0.000	0.000	0.000	0.000
5	A	5	ILE	0	-0.010	-0.005	8.984	1.290	1.290	0.000	0.000	0.000	0.000
6	A	6	SER	0	0.040	0.024	11.471	0.924	0.924	0.000	0.000	0.000	0.000
7	A	7	ALA	0	0.010	0.034	15.003	-0.103	-0.103	0.000	0.000	0.000	0.000
8	A	8	MET	0	-0.002	-0.009	17.995	0.548	0.548	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.061	0.026	17.148	-1.000	-1.000	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.921	-0.970	19.440	-12.875	-12.875	0.000	0.000	0.000	0.000
11	A	11	GLU	-1	-0.748	-0.853	17.897	-15.291	-15.291	0.000	0.000	0.000	0.000
12	A	12	SER	0	0.020	0.007	14.954	-1.052	-1.052	0.000	0.000	0.000	0.000
13	A	13	GLU	-1	-0.912	-0.946	15.461	-16.466	-16.466	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.847	-0.920	17.642	-14.338	-14.338	0.000	0.000	0.000	0.000
15	A	15	ILE	0	-0.013	0.018	11.418	-0.556	-0.556	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.029	0.008	13.197	-2.056	-2.056	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.831	0.893	14.388	14.283	14.283	0.000	0.000	0.000	0.000
18	A	18	ILE	0	-0.083	-0.033	13.153	0.502	0.502	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.031	-0.001	8.718	-0.991	-0.991	0.000	0.000	0.000	0.000
20	A	20	ASP	-1	-0.874	-0.930	11.449	-19.957	-19.957	0.000	0.000	0.000	0.000
21	A	21	ASN	0	-0.091	-0.076	9.366	-2.833	-2.833	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.907	0.977	9.949	16.999	16.999	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.837	-0.911	6.844	-24.255	-24.255	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.839	-0.903	10.618	-16.244	-16.244	0.000	0.000	0.000	0.000
25	A	25	ILE	0	-0.016	-0.007	7.589	0.307	0.307	0.000	0.000	0.000	0.000
26	A	26	VAL	0	-0.002	-0.007	11.824	0.050	0.050	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.034	-0.012	10.922	-0.478	-0.478	0.000	0.000	0.000	0.000
28	A	28	ASN	0	0.026	-0.012	15.057	0.634	0.634	0.000	0.000	0.000	0.000
29	A	29	ASP	-1	-0.832	-0.891	16.209	-15.582	-15.582	0.000	0.000	0.000	0.000
30	A	30	TYR	0	-0.078	-0.044	18.756	0.414	0.414	0.000	0.000	0.000	0.000
31	A	31	LEU	0	-0.059	-0.027	21.582	0.463	0.463	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.835	-0.923	17.074	-14.695	-14.695	0.000	0.000	0.000	0.000
33	A	33	ASN	0	-0.024	-0.015	19.448	-0.508	-0.508	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.864	0.946	14.320	17.083	17.083	0.000	0.000	0.000	0.000
35	A	35	LYS	1	0.872	0.932	14.562	13.601	13.601	0.000	0.000	0.000	0.000
36	A	36	ILE	0	-0.041	-0.016	8.208	-0.240	-0.240	0.000	0.000	0.000	0.000
37	A	37	TYR	0	-0.031	-0.025	10.281	0.509	0.509	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.059	0.023	5.927	2.953	2.953	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.812	0.905	5.783	31.682	31.682	0.000	0.000	0.000	0.000
41	A	41	ILE	0	0.063	0.036	7.605	3.301	3.301	0.000	0.000	0.000	0.000
42	A	42	LEU	0	-0.027	-0.012	8.922	-1.716	-1.716	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.033	0.018	9.934	-0.083	-0.083	0.000	0.000	0.000	0.000
49	A	49	LEU	0	0.001	-0.014	8.934	1.119	1.119	0.000	0.000	0.000	0.000
50	A	50	THR	0	0.023	0.000	10.674	0.393	0.393	0.000	0.000	0.000	0.000
51	A	51	THR	0	-0.055	-0.041	13.473	0.016	0.016	0.000	0.000	0.000	0.000
52	A	52	GLY	0	0.011	0.017	15.612	0.653	0.653	0.000	0.000	0.000	0.000
53	A	53	ILE	0	0.004	-0.007	18.877	-0.580	-0.580	0.000	0.000	0.000	0.000
54	A	54	GLY	0	0.050	0.045	21.448	0.353	0.353	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.819	0.895	20.303	11.168	11.168	0.000	0.000	0.000	0.000
56	A	56	VAL	0	0.018	0.008	19.553	-0.716	-0.716	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.026	-0.002	18.867	-0.551	-0.551	0.000	0.000	0.000	0.000
58	A	58	ALA	0	0.032	0.013	15.810	-0.912	-0.912	0.000	0.000	0.000	0.000
59	A	59	ALA	0	0.015	0.016	14.647	-1.430	-1.430	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.024	-0.024	15.075	-0.803	-0.803	0.000	0.000	0.000	0.000
61	A	61	TRP	0	0.032	-0.006	13.114	-1.069	-1.069	0.000	0.000	0.000	0.000
62	A	62	SER	0	-0.005	-0.018	10.477	-1.942	-1.942	0.000	0.000	0.000	0.000
63	A	63	SER	0	-0.036	-0.010	10.172	-2.157	-2.157	0.000	0.000	0.000	0.000
64	A	64	GLN	0	0.010	0.001	11.706	-1.313	-1.313	0.000	0.000	0.000	0.000
65	A	65	ILE	0	-0.015	-0.003	5.839	-0.739	-0.739	0.000	0.000	0.000	0.000
66	A	66	ILE	0	-0.023	-0.024	6.946	-3.008	-3.008	0.000	0.000	0.000	0.000
67	A	67	SER	0	-0.056	-0.010	8.175	-0.615	-0.615	0.000	0.000	0.000	0.000
68	A	68	LYS	1	0.863	0.925	8.773	18.902	18.902	0.000	0.000	0.000	0.000
74	A	74	ILE	0	0.003	0.002	5.931	-3.611	-3.611	0.000	0.000	0.000	0.000
75	A	75	ILE	0	0.020	0.008	8.688	1.859	1.859	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.040	-0.020	11.119	0.918	0.918	0.000	0.000	0.000	0.000
77	A	77	SER	0	0.001	-0.010	13.772	0.777	0.777	0.000	0.000	0.000	0.000
78	A	78	GLY	0	0.005	-0.005	15.561	0.356	0.356	0.000	0.000	0.000	0.000
79	A	79	SER	0	-0.031	-0.042	18.943	0.392	0.392	0.000	0.000	0.000	0.000
80	A	80	SER	0	-0.025	-0.039	22.080	-0.457	-0.457	0.000	0.000	0.000	0.000
81	A	81	GLY	0	0.092	0.073	24.677	0.294	0.294	0.000	0.000	0.000	0.000
82	A	82	GLY	0	0.006	-0.026	28.402	-0.172	-0.172	0.000	0.000	0.000	0.000
83	A	83	ILE	0	0.016	-0.004	29.930	0.363	0.363	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.842	0.932	31.599	10.387	10.387	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.821	-0.911	33.383	-8.354	-8.354	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.048	-0.032	36.333	-0.080	-0.080	0.000	0.000	0.000	0.000
87	A	87	SER	0	0.012	-0.007	32.966	-0.056	-0.056	0.000	0.000	0.000	0.000
88	A	88	ASN	0	-0.031	-0.022	32.483	-0.180	-0.180	0.000	0.000	0.000	0.000
89	A	89	LEU	0	-0.024	0.009	29.576	-0.333	-0.333	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.780	0.868	30.697	10.525	10.525	0.000	0.000	0.000	0.000
91	A	91	ILE	0	0.026	-0.001	29.778	-0.401	-0.401	0.000	0.000	0.000	0.000
92	A	92	LEU	0	-0.034	-0.019	26.840	0.131	0.131	0.000	0.000	0.000	0.000
93	A	93	ASP	-1	-0.724	-0.822	26.104	-11.206	-11.206	0.000	0.000	0.000	0.000
94	A	94	ILE	0	-0.009	-0.005	20.287	-0.324	-0.324	0.000	0.000	0.000	0.000
95	A	95	ILE	0	-0.018	-0.014	22.098	0.591	0.591	0.000	0.000	0.000	0.000
96	A	96	VAL	0	0.010	0.003	17.894	-0.799	-0.799	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.002	0.008	17.977	0.430	0.430	0.000	0.000	0.000	0.000
98	A	98	SER	0	0.053	0.020	18.996	-0.685	-0.685	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.938	-0.984	20.653	-12.882	-12.882	0.000	0.000	0.000	0.000
100	A	100	THR	0	-0.035	-0.013	19.277	-0.003	-0.003	0.000	0.000	0.000	0.000
101	A	101	ALA	0	0.031	0.016	22.349	-0.094	-0.094	0.000	0.000	0.000	0.000
102	A	102	TYR	0	-0.015	-0.017	21.604	-0.110	-0.110	0.000	0.000	0.000	0.000
103	A	103	TYR	0	0.008	-0.010	26.107	0.445	0.445	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.803	-0.882	27.409	-11.043	-11.043	0.000	0.000	0.000	0.000
105	A	105	PHE	0	-0.005	0.004	27.602	0.045	0.045	0.000	0.000	0.000	0.000
106	A	106	ASP	-1	-0.802	-0.886	29.871	-8.827	-8.827	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.006	0.000	31.291	0.092	0.092	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.009	-0.024	34.433	0.184	0.184	0.000	0.000	0.000	0.000
109	A	109	LYS	1	0.877	0.946	36.972	7.562	7.562	0.000	0.000	0.000	0.000
110	A	110	PHE	0	-0.020	-0.025	35.977	0.192	0.192	0.000	0.000	0.000	0.000
111	A	111	GLY	0	0.006	0.010	36.797	-0.095	-0.095	0.000	0.000	0.000	0.000
112	A	112	HIS	0	-0.030	0.000	31.816	-0.340	-0.340	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.951	0.967	31.344	10.284	10.284	0.000	0.000	0.000	0.000
114	A	114	ILE	0	0.052	0.031	32.081	-0.216	-0.216	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.051	0.023	28.960	-0.195	-0.195	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.096	-0.053	27.281	-0.172	-0.172	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.008	0.019	24.436	0.326	0.326	0.000	0.000	0.000	0.000
118	A	118	PRO	0	0.021	0.001	27.189	-0.146	-0.146	0.000	0.000	0.000	0.000
119	A	119	ASN	0	-0.042	-0.029	26.341	-0.104	-0.104	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.009	0.019	21.432	-0.604	-0.604	0.000	0.000	0.000	0.000
121	A	121	PRO	0	-0.009	0.001	22.366	0.674	0.674	0.000	0.000	0.000	0.000
122	A	122	GLN	0	-0.060	-0.049	25.242	-0.117	-0.117	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.842	0.932	24.479	11.468	11.468	0.000	0.000	0.000	0.000
124	A	124	PHE	0	0.020	0.012	18.916	-0.117	-0.117	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.949	0.962	19.719	13.438	13.438	0.000	0.000	0.000	0.000
126	A	126	ALA	0	0.006	0.012	16.117	-0.733	-0.733	0.000	0.000	0.000	0.000
127	A	127	ASP	-1	-0.832	-0.934	12.749	-23.739	-23.739	0.000	0.000	0.000	0.000
128	A	128	GLU	-1	-0.863	-0.917	14.661	-15.549	-15.549	0.000	0.000	0.000	0.000
129	A	129	GLU	-1	-0.868	-0.946	12.641	-19.003	-19.003	0.000	0.000	0.000	0.000
130	A	130	LEU	0	-0.059	-0.030	9.252	-0.160	-0.160	0.000	0.000	0.000	0.000
131	A	131	LEU	0	-0.016	-0.006	13.324	1.035	1.035	0.000	0.000	0.000	0.000
132	A	132	LYS	1	0.816	0.906	16.714	17.183	17.183	0.000	0.000	0.000	0.000
133	A	133	LYS	1	0.839	0.912	10.913	26.436	26.436	0.000	0.000	0.000	0.000
134	A	134	VAL	0	0.023	-0.005	15.514	0.597	0.597	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.003	0.002	17.474	0.710	0.710	0.000	0.000	0.000	0.000
136	A	136	ASN	0	0.014	0.012	18.208	0.376	0.376	0.000	0.000	0.000	0.000
137	A	137	ILE	0	0.036	0.015	15.499	0.611	0.611	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.027	-0.011	20.052	0.618	0.618	0.000	0.000	0.000	0.000
139	A	139	ASP	-1	-0.942	-0.964	23.344	-12.114	-12.114	0.000	0.000	0.000	0.000
140	A	140	ASN	0	-0.109	-0.079	22.127	0.945	0.945	0.000	0.000	0.000	0.000
141	A	141	LYS	1	0.904	0.964	24.575	11.167	11.167	0.000	0.000	0.000	0.000
142	A	142	LEU	0	0.011	0.015	18.795	0.198	0.198	0.000	0.000	0.000	0.000
143	A	143	LEU	0	-0.032	-0.013	19.482	-0.063	-0.063	0.000	0.000	0.000	0.000
144	A	144	ASN	0	-0.021	-0.006	23.590	0.370	0.370	0.000	0.000	0.000	0.000
145	A	145	ILE	0	-0.026	-0.019	23.286	0.264	0.264	0.000	0.000	0.000	0.000
146	A	146	ASP	-1	-0.801	-0.863	25.823	-10.675	-10.675	0.000	0.000	0.000	0.000
147	A	147	ILE	0	-0.013	-0.012	21.439	-0.299	-0.299	0.000	0.000	0.000	0.000
148	A	148	HIS	1	0.785	0.896	24.493	11.524	11.524	0.000	0.000	0.000	0.000
149	A	149	ILE	0	0.054	0.022	21.390	-0.466	-0.466	0.000	0.000	0.000	0.000
150	A	150	GLY	0	-0.007	-0.007	23.315	0.694	0.694	0.000	0.000	0.000	0.000
151	A	151	LEU	0	-0.013	0.009	23.487	-0.671	-0.671	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.024	0.011	20.761	0.442	0.442	0.000	0.000	0.000	0.000
153	A	153	LEU	0	-0.011	-0.006	24.241	-0.206	-0.206	0.000	0.000	0.000	0.000
154	A	154	THR	0	-0.021	-0.017	21.492	-0.097	-0.097	0.000	0.000	0.000	0.000
155	A	155	GLY	0	0.030	-0.007	24.426	0.320	0.320	0.000	0.000	0.000	0.000
156	A	156	ASP	-1	-0.861	-0.926	24.625	-12.437	-12.437	0.000	0.000	0.000	0.000
157	A	157	GLN	0	-0.019	-0.023	26.934	0.569	0.569	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.013	0.012	28.008	-0.358	-0.358	0.000	0.000	0.000	0.000
159	A	159	VAL	0	-0.056	-0.018	29.397	0.299	0.299	0.000	0.000	0.000	0.000
160	A	160	ASP	-1	-0.808	-0.906	31.684	-8.826	-8.826	0.000	0.000	0.000	0.000
161	A	161	ASN	0	-0.010	-0.017	35.080	-0.062	-0.062	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.876	-0.915	38.000	-7.344	-7.344	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.873	0.921	38.631	7.141	7.141	0.000	0.000	0.000	0.000
164	A	164	ASN	0	0.017	0.002	33.387	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	165	LEU	0	0.051	0.029	34.348	-0.188	-0.188	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.860	-0.941	35.870	-8.186	-8.186	0.000	0.000	0.000	0.000
167	A	167	THR	0	-0.045	-0.019	36.286	0.009	0.009	0.000	0.000	0.000	0.000
168	A	168	ILE	0	0.018	0.024	31.250	-0.104	-0.104	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.809	0.891	34.210	8.379	8.379	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.864	0.927	35.917	7.657	7.657	0.000	0.000	0.000	0.000
171	A	171	ASN	0	-0.050	-0.021	34.280	0.136	0.136	0.000	0.000	0.000	0.000
172	A	172	PHE	0	-0.009	0.001	29.932	-0.152	-0.152	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.982	0.993	33.186	8.212	8.212	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.881	-0.951	30.204	-10.521	-10.521	0.000	0.000	0.000	0.000
175	A	175	ALA	0	0.020	0.022	29.147	-0.245	-0.245	0.000	0.000	0.000	0.000
176	A	176	LEU	0	-0.032	-0.007	25.267	0.382	0.382	0.000	0.000	0.000	0.000
177	A	177	ALA	0	0.011	-0.009	25.794	0.328	0.328	0.000	0.000	0.000	0.000
178	A	178	VAL	0	0.022	0.016	26.073	-0.190	-0.190	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.778	-0.860	20.570	-15.143	-15.143	0.000	0.000	0.000	0.000
180	A	180	MET	0	0.021	0.016	22.298	0.509	0.509	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.805	-0.913	17.538	-14.703	-14.703	0.000	0.000	0.000	0.000
182	A	182	GLY	0	0.040	0.013	17.697	-0.675	-0.675	0.000	0.000	0.000	0.000
183	A	183	ALA	0	-0.010	-0.019	17.740	-0.931	-0.931	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.017	0.015	18.748	-0.087	-0.087	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.008	-0.007	12.569	-0.732	-0.732	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.006	0.002	14.281	-1.199	-1.199	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.028	0.037	16.371	-0.141	-0.141	0.000	0.000	0.000	0.000
188	A	188	VAL	0	-0.021	-0.017	12.355	-0.067	-0.067	0.000	0.000	0.000	0.000
189	A	189	ALA	0	-0.008	0.000	12.045	-0.861	-0.861	0.000	0.000	0.000	0.000
190	A	190	HIS	0	0.008	0.001	13.023	-0.839	-0.839	0.000	0.000	0.000	0.000
191	A	191	ILE	0	-0.071	-0.033	15.775	0.416	0.416	0.000	0.000	0.000	0.000
192	A	192	PHE	0	-0.039	-0.028	10.891	0.337	0.337	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.896	0.956	11.375	16.901	16.901	0.000	0.000	0.000	0.000
194	A	194	ILE	0	-0.014	0.009	7.041	-1.354	-1.354	0.000	0.000	0.000	0.000
195	A	195	PRO	0	0.009	0.011	8.074	1.878	1.878	0.000	0.000	0.000	0.000
196	A	196	PHE	0	0.026	0.005	9.300	-3.111	-3.111	0.000	0.000	0.000	0.000
197	A	197	ILE	0	-0.002	0.001	11.900	1.651	1.651	0.000	0.000	0.000	0.000
198	A	198	ILE	0	-0.017	0.005	13.827	-1.085	-1.085	0.000	0.000	0.000	0.000
199	A	199	ILE	0	0.002	-0.003	14.070	0.819	0.819	0.000	0.000	0.000	0.000
200	A	200	ARG	1	0.867	0.940	16.949	15.506	15.506	0.000	0.000	0.000	0.000
201	A	201	SER	0	-0.065	-0.043	20.061	0.230	0.230	0.000	0.000	0.000	0.000
202	A	202	ILE	0	-0.047	-0.012	23.128	0.041	0.041	0.000	0.000	0.000	0.000
203	A	203	SER	0	0.015	-0.014	26.000	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	204	ASP	-1	-0.820	-0.902	27.663	-10.292	-10.292	0.000	0.000	0.000	0.000
205	A	205	LEU	0	0.026	0.007	30.525	-0.259	-0.259	0.000	0.000	0.000	0.000
206	A	206	PRO	0	0.003	0.004	31.115	0.329	0.329	0.000	0.000	0.000	0.000
207	A	207	ASN	0	0.030	0.024	34.075	0.255	0.255	0.000	0.000	0.000	0.000
208	A	208	ASN	0	-0.059	-0.029	36.874	0.376	0.376	0.000	0.000	0.000	0.000
209	A	209	LYS	1	0.933	0.953	37.739	7.067	7.067	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.851	-0.908	38.408	-7.759	-7.759	0.000	0.000	0.000	0.000
211	A	211	ASN	0	-0.025	-0.032	32.066	0.112	0.112	0.000	0.000	0.000	0.000
212	A	212	HIS	0	0.090	0.037	32.462	-0.407	-0.407	0.000	0.000	0.000	0.000
213	A	213	ILE	0	-0.033	-0.018	33.044	-0.142	-0.142	0.000	0.000	0.000	0.000
214	A	214	ASP	-1	-0.851	-0.927	33.298	-8.990	-8.990	0.000	0.000	0.000	0.000
215	A	215	PHE	0	-0.002	0.004	25.488	-0.267	-0.267	0.000	0.000	0.000	0.000
216	A	216	ASN	0	-0.015	-0.020	28.966	-0.576	-0.576	0.000	0.000	0.000	0.000
217	A	217	LYS	1	0.799	0.921	30.399	8.587	8.587	0.000	0.000	0.000	0.000
218	A	218	PHE	0	-0.004	-0.007	28.865	-0.163	-0.163	0.000	0.000	0.000	0.000
219	A	219	LEU	0	0.028	0.051	22.981	-0.512	-0.512	0.000	0.000	0.000	0.000
220	A	220	LYS	1	0.988	1.000	23.720	10.963	10.963	0.000	0.000	0.000	0.000
221	A	221	THR	0	0.026	0.002	23.613	-0.542	-0.542	0.000	0.000	0.000	0.000
222	A	222	SER	0	0.012	-0.009	24.299	-0.371	-0.371	0.000	0.000	0.000	0.000
223	A	223	SER	0	0.021	-0.001	19.812	-0.804	-0.804	0.000	0.000	0.000	0.000
224	A	224	ILE	0	-0.022	-0.004	19.414	-0.846	-0.846	0.000	0.000	0.000	0.000
225	A	225	ASN	0	-0.026	-0.023	20.299	-0.665	-0.665	0.000	0.000	0.000	0.000
226	A	226	SER	0	-0.005	0.003	17.699	-0.793	-0.793	0.000	0.000	0.000	0.000
227	A	227	SER	0	-0.005	-0.015	15.673	-1.464	-1.464	0.000	0.000	0.000	0.000
228	A	228	LYS	1	0.908	0.956	15.726	12.773	12.773	0.000	0.000	0.000	0.000
229	A	229	MET	0	0.033	0.021	16.712	-0.393	-0.393	0.000	0.000	0.000	0.000
230	A	230	THR	0	-0.015	-0.011	11.386	-1.243	-1.243	0.000	0.000	0.000	0.000
231	A	231	LYS	1	0.947	0.976	11.813	17.142	17.142	0.000	0.000	0.000	0.000
232	A	232	GLU	-1	-0.818	-0.898	12.669	-19.049	-19.049	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.017	0.012	10.676	-0.420	-0.420	0.000	0.000	0.000	0.000
234	A	234	ILE	0	0.007	-0.003	7.058	-1.707	-1.707	0.000	0.000	0.000	0.000
235	A	235	ARG	1	0.828	0.899	9.110	16.939	16.939	0.000	0.000	0.000	0.000
236	A	236	LEU	0	-0.033	-0.018	11.699	-0.255	-0.255	0.000	0.000	0.000	0.000
237	A	237	ILE	-1	-0.877	-0.881	5.791	-32.873	-32.873	0.000	0.000	0.000	0.000

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