FMO DATABASE

FMODB ID: VN5L1

Calculation Name: 3FB4-A-Xray547

Preferred Name:

Target Type:

Ligand Name: bis(adenosine)-5'-pentaphosphate

Ligand 3-letter code: AP5

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3FB4

Chain ID: A

ChEMBL ID:

UniProt ID: Q6B341

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	215
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2537963.115554
FMO2-HF: Nuclear repulsion	2453302.351726
FMO2-HF: Total energy	-84660.763828
FMO2-MP2: Total energy	-84904.458562

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.
-205.419	-194.941	17.344	-9.499	-18.321	-0.062

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 : 0.846 / q_NPA : 0.940

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	ILE	0	0.031	0.012	2.350	5.895	6.671	4.338	-1.285	-3.828	0.006
20	A	20	ILE	0	-0.002	-0.005	3.502	-1.062	-0.771	0.019	-0.052	-0.258	0.000
21	A	21	ILE	0	-0.050	-0.034	4.993	-2.550	-2.483	-0.001	-0.001	-0.065	0.000
24	A	24	TYR	0	0.000	-0.010	2.159	-2.462	-2.248	4.142	-1.284	-3.072	-0.014
25	A	25	GLU	-1	-0.940	-0.957	3.748	-34.619	-34.224	0.006	-0.197	-0.204	-0.001
26	A	26	ILE	0	-0.031	0.002	2.519	-3.376	-2.304	1.432	-0.496	-2.008	-0.002
27	A	27	PRO	0	-0.013	-0.005	5.309	4.456	4.554	-0.001	-0.005	-0.091	0.000
80	A	80	GLY	0	0.002	0.008	2.636	-21.016	-19.501	0.292	-0.912	-0.894	-0.006
81	A	81	PHE	0	0.007	-0.010	3.466	13.002	13.547	0.017	-0.105	-0.458	0.000
82	A	82	LEU	0	0.010	0.024	4.297	-5.042	-4.937	-0.001	-0.046	-0.058	0.000
108	A	108	ASP	-1	-0.880	-0.937	2.190	-75.798	-73.191	4.288	-3.773	-3.123	-0.039
212	A	212	LEU	0	-0.037	-0.043	2.848	-3.593	-2.515	1.259	-0.369	-1.968	0.003
213	A	213	GLY	0	0.011	0.021	4.300	-4.114	-3.329	0.024	-0.290	-0.519	-0.002
215	A	215	LEU	-1	-1.001	-0.988	2.279	-47.257	-46.327	1.530	-0.684	-1.775	-0.007
4	A	4	VAL	0	0.016	0.012	5.487	2.275	2.275	0.000	0.000	0.000	0.000
5	A	5	LEU	0	-0.010	0.016	7.826	0.747	0.747	0.000	0.000	0.000	0.000
6	A	6	MET	0	-0.013	-0.016	10.654	0.950	0.950	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.095	0.046	14.360	-0.010	-0.010	0.000	0.000	0.000	0.000
8	A	8	LEU	0	0.001	0.006	17.230	-0.062	-0.062	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.026	-0.028	19.387	-0.507	-0.507	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.030	0.013	20.282	0.377	0.377	0.000	0.000	0.000	0.000
11	A	11	ALA	0	-0.021	-0.015	17.656	0.064	0.064	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.065	0.025	16.057	-0.065	-0.065	0.000	0.000	0.000	0.000
13	A	13	LYS	1	0.821	0.927	12.551	16.630	16.630	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.079	0.041	11.800	-0.911	-0.911	0.000	0.000	0.000	0.000
15	A	15	THR	0	0.008	0.004	12.650	-0.530	-0.530	0.000	0.000	0.000	0.000
16	A	16	GLN	0	0.031	-0.004	10.070	-0.850	-0.850	0.000	0.000	0.000	0.000
17	A	17	ALA	0	-0.004	-0.003	8.140	-1.534	-1.534	0.000	0.000	0.000	0.000
18	A	18	GLU	-1	-0.906	-0.968	8.705	-16.982	-16.982	0.000	0.000	0.000	0.000
19	A	19	GLN	0	-0.048	-0.017	9.383	0.518	0.518	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.956	-0.974	6.919	-19.436	-19.436	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.827	0.923	5.844	26.537	26.537	0.000	0.000	0.000	0.000
28	A	28	HIS	0	-0.024	-0.030	7.687	-1.987	-1.987	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.044	-0.027	9.195	2.223	2.223	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.021	-0.002	11.678	0.521	0.521	0.000	0.000	0.000	0.000
31	A	31	THR	0	0.047	0.014	14.222	0.897	0.897	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.030	-0.011	17.427	0.939	0.939	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.774	-0.865	16.290	-15.239	-15.239	0.000	0.000	0.000	0.000
34	A	34	MET	0	0.020	0.025	15.964	0.514	0.514	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.050	0.013	19.637	0.771	0.771	0.000	0.000	0.000	0.000
36	A	36	ARG	1	0.871	0.910	18.665	14.864	14.864	0.000	0.000	0.000	0.000
37	A	37	ALA	0	-0.043	0.001	21.241	0.536	0.536	0.000	0.000	0.000	0.000
38	A	38	ALA	0	0.021	0.015	23.219	0.506	0.506	0.000	0.000	0.000	0.000
39	A	39	ILE	0	-0.037	-0.028	25.670	0.499	0.499	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.873	0.929	22.591	13.002	13.002	0.000	0.000	0.000	0.000
41	A	41	ASN	0	-0.019	0.001	25.282	0.439	0.439	0.000	0.000	0.000	0.000
42	A	42	GLY	0	0.008	0.012	28.859	0.210	0.210	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.013	0.002	27.733	0.286	0.286	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.831	-0.906	30.869	-9.453	-9.453	0.000	0.000	0.000	0.000
45	A	45	LEU	0	0.013	0.008	24.692	0.112	0.112	0.000	0.000	0.000	0.000
46	A	46	GLY	0	0.058	0.017	27.262	-0.164	-0.164	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.019	-0.021	28.218	0.052	0.052	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.850	0.920	31.002	9.534	9.534	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.039	0.023	26.204	0.092	0.092	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.859	0.904	28.355	9.672	9.672	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.046	-0.009	29.433	0.097	0.097	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.035	0.013	28.287	0.149	0.149	0.000	0.000	0.000	0.000
53	A	53	MET	0	-0.010	-0.002	23.385	-0.060	-0.060	0.000	0.000	0.000	0.000
54	A	54	ASP	-1	-0.832	-0.913	27.472	-9.783	-9.783	0.000	0.000	0.000	0.000
55	A	55	GLN	0	-0.009	-0.001	30.449	0.079	0.079	0.000	0.000	0.000	0.000
56	A	56	GLY	0	-0.022	-0.016	27.491	0.115	0.115	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.012	-0.003	27.690	-0.222	-0.222	0.000	0.000	0.000	0.000
58	A	58	LEU	0	-0.007	-0.008	23.011	-0.319	-0.319	0.000	0.000	0.000	0.000
59	A	59	VAL	0	-0.015	0.000	24.299	0.483	0.483	0.000	0.000	0.000	0.000
60	A	60	PRO	0	0.019	0.002	25.061	-0.380	-0.380	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.787	-0.888	23.728	-13.293	-13.293	0.000	0.000	0.000	0.000
62	A	62	GLU	-1	-0.925	-0.957	23.432	-11.914	-11.914	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.025	-0.011	24.397	-0.366	-0.366	0.000	0.000	0.000	0.000
64	A	64	THR	0	-0.032	-0.026	19.470	-0.407	-0.407	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.021	0.005	19.528	-0.897	-0.897	0.000	0.000	0.000	0.000
66	A	66	GLY	0	0.001	0.013	19.522	-0.713	-0.713	0.000	0.000	0.000	0.000
67	A	67	ILE	0	-0.006	-0.011	19.319	-0.421	-0.421	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.005	0.001	14.341	-0.826	-0.826	0.000	0.000	0.000	0.000
69	A	69	HIS	0	0.062	0.029	15.343	-2.049	-2.049	0.000	0.000	0.000	0.000
70	A	70	GLU	-1	-0.916	-0.953	16.295	-16.853	-16.853	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.729	0.823	13.042	22.758	22.758	0.000	0.000	0.000	0.000
72	A	72	LEU	0	0.051	0.000	9.946	-1.001	-1.001	0.000	0.000	0.000	0.000
73	A	73	SER	0	-0.022	-0.015	11.669	-1.699	-1.699	0.000	0.000	0.000	0.000
74	A	74	LYS	1	0.851	0.946	13.494	18.618	18.618	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.854	-0.936	11.704	-22.817	-22.817	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.809	-0.871	10.438	-27.346	-27.346	0.000	0.000	0.000	0.000
77	A	77	CYS	0	-0.040	-0.005	8.044	-2.914	-2.914	0.000	0.000	0.000	0.000
78	A	78	GLN	0	-0.020	-0.004	6.635	-7.484	-7.484	0.000	0.000	0.000	0.000
79	A	79	LYS	1	0.939	0.956	4.908	30.848	30.848	0.000	0.000	0.000	0.000
83	A	83	LEU	0	0.010	0.012	6.313	3.807	3.807	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.834	-0.918	9.747	-19.573	-19.573	0.000	0.000	0.000	0.000
85	A	85	GLY	0	-0.031	-0.022	12.072	1.245	1.245	0.000	0.000	0.000	0.000
86	A	86	PHE	0	0.011	0.009	14.130	1.546	1.546	0.000	0.000	0.000	0.000
87	A	87	PRO	0	0.074	0.040	13.203	-1.525	-1.525	0.000	0.000	0.000	0.000
88	A	88	ARG	1	0.811	0.881	16.517	15.019	15.019	0.000	0.000	0.000	0.000
89	A	89	THR	0	0.016	0.012	19.516	0.711	0.711	0.000	0.000	0.000	0.000
90	A	90	VAL	0	0.059	0.027	20.342	-0.664	-0.664	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.059	0.031	20.708	-0.511	-0.511	0.000	0.000	0.000	0.000
92	A	92	GLN	0	-0.049	-0.045	18.675	-0.958	-0.958	0.000	0.000	0.000	0.000
93	A	93	ALA	0	0.001	0.008	16.362	-0.986	-0.986	0.000	0.000	0.000	0.000
94	A	94	ASP	-1	-0.882	-0.948	16.424	-15.526	-15.526	0.000	0.000	0.000	0.000
95	A	95	ALA	0	-0.031	-0.001	18.196	-0.403	-0.403	0.000	0.000	0.000	0.000
96	A	96	LEU	0	-0.012	-0.007	11.435	-0.461	-0.461	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.831	-0.924	13.455	-22.369	-22.369	0.000	0.000	0.000	0.000
98	A	98	SER	0	-0.031	-0.007	14.509	-0.312	-0.312	0.000	0.000	0.000	0.000
99	A	99	LEU	0	-0.016	0.006	12.828	-0.327	-0.327	0.000	0.000	0.000	0.000
100	A	100	LEU	0	-0.030	-0.026	8.824	-1.205	-1.205	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.009	-0.010	11.943	-0.851	-0.851	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.941	-0.963	14.291	-16.876	-16.876	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.090	-0.035	11.054	0.179	0.179	0.000	0.000	0.000	0.000
104	A	104	GLY	0	-0.026	-0.006	11.242	-1.483	-1.483	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.763	0.873	6.252	36.286	36.286	0.000	0.000	0.000	0.000
106	A	106	LYS	1	0.962	0.993	6.288	39.837	39.837	0.000	0.000	0.000	0.000
107	A	107	LEU	0	0.004	0.000	6.213	-5.861	-5.861	0.000	0.000	0.000	0.000
109	A	109	TYR	0	0.014	-0.011	5.070	5.668	5.668	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.025	-0.012	7.034	-1.571	-1.571	0.000	0.000	0.000	0.000
111	A	111	LEU	0	0.028	0.010	6.696	1.804	1.804	0.000	0.000	0.000	0.000
112	A	112	ASN	0	-0.012	-0.035	11.001	0.606	0.606	0.000	0.000	0.000	0.000
113	A	113	ILE	0	-0.011	0.006	11.408	0.739	0.739	0.000	0.000	0.000	0.000
114	A	114	LYS	1	0.825	0.904	15.360	14.461	14.461	0.000	0.000	0.000	0.000
115	A	115	VAL	0	-0.010	-0.002	19.125	-0.016	-0.016	0.000	0.000	0.000	0.000
116	A	116	GLU	-1	-0.836	-0.896	21.832	-10.195	-10.195	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.017	-0.029	25.672	-0.326	-0.326	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.898	-0.953	27.682	-8.983	-8.983	0.000	0.000	0.000	0.000
119	A	119	GLU	-1	-0.773	-0.873	23.727	-11.015	-11.015	0.000	0.000	0.000	0.000
120	A	120	LEU	0	-0.021	-0.002	21.528	-0.190	-0.190	0.000	0.000	0.000	0.000
121	A	121	MET	0	-0.028	-0.018	24.857	0.090	0.090	0.000	0.000	0.000	0.000
122	A	122	LYS	1	0.932	0.986	27.608	9.504	9.504	0.000	0.000	0.000	0.000
123	A	123	ARG	1	0.775	0.888	19.169	12.917	12.917	0.000	0.000	0.000	0.000
124	A	124	LEU	0	-0.065	-0.034	22.867	-0.112	-0.112	0.000	0.000	0.000	0.000
125	A	125	THR	0	-0.031	-0.035	25.961	0.184	0.184	0.000	0.000	0.000	0.000
126	A	126	GLY	0	0.012	0.015	28.133	0.255	0.255	0.000	0.000	0.000	0.000
127	A	127	ARG	1	0.819	0.916	19.809	12.500	12.500	0.000	0.000	0.000	0.000
128	A	128	TRP	0	0.008	0.005	24.961	0.331	0.331	0.000	0.000	0.000	0.000
129	A	129	ILE	0	-0.034	-0.015	21.333	-0.510	-0.510	0.000	0.000	0.000	0.000
130	A	130	CYS	0	-0.009	0.025	22.135	0.566	0.566	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.783	0.866	23.255	9.143	9.143	0.000	0.000	0.000	0.000
132	A	132	THR	0	-0.018	-0.014	23.718	-0.046	-0.046	0.000	0.000	0.000	0.000
133	A	133	CYS	0	-0.044	-0.046	19.301	-0.415	-0.415	0.000	0.000	0.000	0.000
134	A	134	GLY	0	-0.025	0.001	18.480	-0.713	-0.713	0.000	0.000	0.000	0.000
135	A	135	ALA	0	0.015	0.007	17.748	-0.210	-0.210	0.000	0.000	0.000	0.000
136	A	136	THR	0	-0.090	-0.044	17.692	0.745	0.745	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.067	0.020	19.967	-0.259	-0.259	0.000	0.000	0.000	0.000
138	A	138	HIS	0	-0.068	-0.040	22.811	0.087	0.087	0.000	0.000	0.000	0.000
139	A	139	THR	0	-0.010	-0.032	25.104	0.082	0.082	0.000	0.000	0.000	0.000
140	A	140	ILE	0	-0.060	-0.025	27.904	0.269	0.269	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.002	-0.022	23.736	0.099	0.099	0.000	0.000	0.000	0.000
142	A	142	ASN	0	-0.031	-0.012	19.675	-0.263	-0.263	0.000	0.000	0.000	0.000
143	A	143	PRO	0	0.023	0.030	23.308	-0.205	-0.205	0.000	0.000	0.000	0.000
144	A	144	PRO	0	-0.004	0.007	25.130	-0.242	-0.242	0.000	0.000	0.000	0.000
145	A	145	ALA	0	-0.024	-0.023	26.130	0.324	0.324	0.000	0.000	0.000	0.000
146	A	146	VAL	0	-0.047	-0.029	28.108	0.388	0.388	0.000	0.000	0.000	0.000
147	A	147	GLU	-1	-0.915	-0.957	29.835	-8.541	-8.541	0.000	0.000	0.000	0.000
148	A	148	GLY	0	0.014	0.001	30.633	0.148	0.148	0.000	0.000	0.000	0.000
149	A	149	ILE	0	-0.045	-0.017	28.408	-0.056	-0.056	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.112	-0.029	22.955	-0.410	-0.410	0.000	0.000	0.000	0.000
151	A	151	ASP	-1	-0.758	-0.889	22.781	-10.837	-10.837	0.000	0.000	0.000	0.000
152	A	152	LYS	1	0.905	0.936	16.597	15.143	15.143	0.000	0.000	0.000	0.000
153	A	153	ASP	-1	-0.736	-0.862	22.147	-12.179	-12.179	0.000	0.000	0.000	0.000
154	A	154	GLY	0	0.012	0.016	24.799	0.286	0.286	0.000	0.000	0.000	0.000
155	A	155	GLY	0	-0.044	-0.015	26.494	0.338	0.338	0.000	0.000	0.000	0.000
156	A	156	GLU	-1	-0.825	-0.897	27.689	-9.127	-9.127	0.000	0.000	0.000	0.000
157	A	157	LEU	0	-0.014	0.003	25.020	-0.402	-0.402	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.066	-0.042	23.870	0.459	0.459	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.046	0.030	27.149	-0.101	-0.101	0.000	0.000	0.000	0.000
160	A	160	ARG	1	0.823	0.869	20.540	12.602	12.602	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.005	-0.009	27.393	0.205	0.205	0.000	0.000	0.000	0.000
162	A	162	ASP	-1	-0.724	-0.833	24.941	-11.462	-11.462	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.763	-0.865	25.123	-11.599	-11.599	0.000	0.000	0.000	0.000
164	A	164	LYS	1	0.967	0.999	28.020	9.006	9.006	0.000	0.000	0.000	0.000
165	A	165	PRO	0	0.079	0.015	31.548	-0.099	-0.099	0.000	0.000	0.000	0.000
166	A	166	GLU	-1	-0.882	-0.913	32.868	-8.236	-8.236	0.000	0.000	0.000	0.000
167	A	167	THR	0	0.009	0.013	29.101	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.036	-0.008	27.618	-0.349	-0.349	0.000	0.000	0.000	0.000
169	A	169	LYS	1	0.879	0.933	28.649	8.246	8.246	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.030	-0.019	30.616	-0.065	-0.065	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.797	0.897	23.887	11.050	11.050	0.000	0.000	0.000	0.000
172	A	172	LEU	0	-0.025	-0.003	25.135	-0.462	-0.462	0.000	0.000	0.000	0.000
173	A	173	ASP	-1	-0.825	-0.889	27.027	-9.841	-9.841	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.034	0.006	26.157	-0.233	-0.233	0.000	0.000	0.000	0.000
175	A	175	ASN	0	-0.057	-0.041	22.157	-0.916	-0.916	0.000	0.000	0.000	0.000
176	A	176	MET	0	-0.019	0.010	23.896	-0.281	-0.281	0.000	0.000	0.000	0.000
177	A	177	LYS	1	0.829	0.897	25.880	9.551	9.551	0.000	0.000	0.000	0.000
178	A	178	GLN	0	0.023	0.019	22.985	-0.144	-0.144	0.000	0.000	0.000	0.000
179	A	179	THR	0	-0.043	-0.024	21.069	-0.522	-0.522	0.000	0.000	0.000	0.000
180	A	180	GLN	0	-0.029	-0.022	21.407	-0.437	-0.437	0.000	0.000	0.000	0.000
181	A	181	PRO	0	0.041	0.010	22.508	-0.343	-0.343	0.000	0.000	0.000	0.000
182	A	182	LEU	0	-0.022	0.000	17.487	-0.387	-0.387	0.000	0.000	0.000	0.000
183	A	183	LEU	0	-0.001	-0.006	17.922	-0.924	-0.924	0.000	0.000	0.000	0.000
184	A	184	ASP	-1	-0.859	-0.925	18.638	-13.084	-13.084	0.000	0.000	0.000	0.000
185	A	185	PHE	0	-0.023	-0.008	15.663	-0.183	-0.183	0.000	0.000	0.000	0.000
186	A	186	TYR	0	0.051	-0.005	13.132	-0.573	-0.573	0.000	0.000	0.000	0.000
187	A	187	SER	0	-0.053	-0.015	15.014	-0.896	-0.896	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.022	-0.015	17.455	-0.354	-0.354	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.854	0.930	13.391	18.220	18.220	0.000	0.000	0.000	0.000
190	A	190	GLY	0	-0.015	0.008	13.368	-1.236	-1.236	0.000	0.000	0.000	0.000
191	A	191	VAL	0	-0.005	0.004	9.267	-0.577	-0.577	0.000	0.000	0.000	0.000
192	A	192	LEU	0	-0.027	-0.001	10.252	-1.287	-1.287	0.000	0.000	0.000	0.000
193	A	193	LYS	1	0.925	0.967	10.349	21.648	21.648	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.809	-0.881	13.041	-15.538	-15.538	0.000	0.000	0.000	0.000
195	A	195	ILE	0	-0.007	-0.006	11.504	-0.260	-0.260	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-0.838	-0.908	15.197	-12.713	-12.713	0.000	0.000	0.000	0.000
197	A	197	GLY	0	0.069	0.014	16.797	-0.456	-0.456	0.000	0.000	0.000	0.000
198	A	198	GLN	0	-0.095	-0.066	17.655	0.046	0.046	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.025	-0.023	16.750	0.854	0.854	0.000	0.000	0.000	0.000
200	A	200	ASP	-1	-0.813	-0.897	19.390	-11.994	-11.994	0.000	0.000	0.000	0.000
201	A	201	ILE	0	0.017	0.008	15.095	-0.558	-0.558	0.000	0.000	0.000	0.000
202	A	202	LYS	1	0.985	0.979	14.245	13.130	13.130	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.830	0.918	14.374	11.586	11.586	0.000	0.000	0.000	0.000
204	A	204	VAL	0	0.023	0.022	13.091	-0.491	-0.491	0.000	0.000	0.000	0.000
205	A	205	PHE	0	0.010	-0.007	6.697	-0.929	-0.929	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.021	0.002	10.117	-1.132	-1.132	0.000	0.000	0.000	0.000
207	A	207	ASP	-1	-0.820	-0.901	11.188	-17.230	-17.230	0.000	0.000	0.000	0.000
208	A	208	ILE	0	-0.045	-0.027	6.864	-1.219	-1.219	0.000	0.000	0.000	0.000
209	A	209	ASN	0	0.011	0.011	6.578	-4.071	-4.071	0.000	0.000	0.000	0.000
210	A	210	ASP	-1	-0.902	-0.952	7.580	-20.257	-20.257	0.000	0.000	0.000	0.000
211	A	211	LEU	0	-0.089	-0.043	8.233	-0.669	-0.669	0.000	0.000	0.000	0.000
214	A	214	GLY	0	-0.066	-0.027	7.035	1.614	1.614	0.000	0.000	0.000	0.000

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