FMO DATABASE

FMODB ID: 2G6LR

Calculation Name: 1VFL-A-Xray549

Preferred Name: Adenosine deaminase

Target Type: SINGLE PROTEIN

Ligand Name: zinc ion

Ligand 3-letter code: ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1VFL

Chain ID: A

ChEMBL ID: CHEMBL2966

UniProt ID: P56658

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	349
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-6039570.330545
FMO2-HF: Nuclear repulsion	5900393.232081
FMO2-HF: Total energy	-139177.098463
FMO2-MP2: Total energy	-139583.560123

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.
-156.13	-153.041	0.514	-1.446	-2.154	-0.016

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 : 0.819 / 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	ALA	0	-0.026	0.004	2.681	-4.584	-2.019	0.512	-1.340	-1.736	-0.016
4	A	4	PHE	0	-0.019	-0.036	5.286	5.047	5.129	-0.001	-0.002	-0.078	0.000
5	A	5	ASP	-1	-0.938	-0.954	3.773	-47.013	-46.680	0.004	-0.082	-0.254	0.000
306	A	306	GLN	0	-0.083	-0.067	4.361	4.713	4.822	-0.001	-0.022	-0.086	0.000
6	A	6	LYS	1	0.857	0.924	5.827	27.363	27.363	0.000	0.000	0.000	0.000
7	A	7	PRO	0	0.046	0.023	9.570	-0.471	-0.471	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.870	0.976	8.392	31.305	31.305	0.000	0.000	0.000	0.000
9	A	9	VAL	0	0.024	0.012	14.236	0.891	0.891	0.000	0.000	0.000	0.000
10	A	10	GLU	-1	-0.737	-0.844	16.996	-19.538	-19.538	0.000	0.000	0.000	0.000
11	A	11	LEU	0	-0.005	0.001	19.014	0.588	0.588	0.000	0.000	0.000	0.000
12	A	12	HIS	1	0.766	0.881	21.725	13.837	13.837	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.024	0.015	19.037	-0.524	-0.524	0.000	0.000	0.000	0.000
14	A	14	HIS	1	0.851	0.917	21.850	13.106	13.106	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.020	-0.009	23.074	-0.442	-0.442	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.843	-0.941	24.353	-11.606	-11.606	0.000	0.000	0.000	0.000
17	A	17	GLY	0	0.052	0.046	23.526	0.096	0.096	0.000	0.000	0.000	0.000
18	A	18	ALA	0	-0.069	-0.031	19.690	-0.779	-0.779	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.026	0.019	20.902	-0.124	-0.124	0.000	0.000	0.000	0.000
20	A	20	LYS	1	0.900	0.952	17.682	15.515	15.515	0.000	0.000	0.000	0.000
21	A	21	PRO	0	0.052	0.029	19.380	0.764	0.764	0.000	0.000	0.000	0.000
22	A	22	GLU	-1	-0.808	-0.928	19.051	-15.147	-15.147	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.092	-0.079	23.321	0.652	0.652	0.000	0.000	0.000	0.000
24	A	24	ILE	0	0.039	0.028	24.158	0.573	0.573	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.013	0.004	25.982	0.574	0.574	0.000	0.000	0.000	0.000
26	A	26	TYR	0	-0.051	-0.021	27.338	0.546	0.546	0.000	0.000	0.000	0.000
27	A	27	TYR	0	-0.014	-0.052	28.317	0.300	0.300	0.000	0.000	0.000	0.000
28	A	28	GLY	0	0.051	0.033	30.757	0.334	0.334	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.898	0.957	29.617	10.684	10.684	0.000	0.000	0.000	0.000
30	A	30	ARG	1	0.833	0.916	32.692	9.489	9.489	0.000	0.000	0.000	0.000
31	A	31	ARG	1	0.763	0.869	34.048	9.178	9.178	0.000	0.000	0.000	0.000
32	A	32	GLY	0	-0.003	0.013	37.327	0.142	0.142	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.025	-0.001	34.733	0.163	0.163	0.000	0.000	0.000	0.000
34	A	34	ALA	0	-0.012	-0.006	35.209	-0.173	-0.173	0.000	0.000	0.000	0.000
35	A	35	LEU	0	0.016	0.012	29.175	-0.139	-0.139	0.000	0.000	0.000	0.000
36	A	36	PRO	0	-0.022	0.000	29.348	0.190	0.190	0.000	0.000	0.000	0.000
37	A	37	ALA	0	0.023	0.001	28.012	0.036	0.036	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.905	-0.952	29.255	-9.862	-9.862	0.000	0.000	0.000	0.000
39	A	39	THR	0	-0.037	-0.028	24.838	-0.244	-0.244	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.011	-0.011	21.216	-0.004	-0.004	0.000	0.000	0.000	0.000
41	A	41	GLU	-1	-0.928	-0.951	19.249	-15.851	-15.851	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.838	-0.929	21.239	-12.346	-12.346	0.000	0.000	0.000	0.000
43	A	43	LEU	0	-0.057	-0.018	24.367	0.183	0.183	0.000	0.000	0.000	0.000
44	A	44	GLN	0	0.027	-0.001	16.757	-0.418	-0.418	0.000	0.000	0.000	0.000
45	A	45	ASN	0	-0.055	-0.028	21.341	-0.813	-0.813	0.000	0.000	0.000	0.000
46	A	46	ILE	0	-0.034	-0.004	22.969	0.216	0.216	0.000	0.000	0.000	0.000
47	A	47	ILE	0	-0.023	-0.003	23.913	0.277	0.277	0.000	0.000	0.000	0.000
48	A	48	GLY	0	0.044	0.025	21.444	0.028	0.028	0.000	0.000	0.000	0.000
49	A	49	MET	0	-0.092	-0.044	21.510	0.735	0.735	0.000	0.000	0.000	0.000
50	A	50	ASP	-1	-0.911	-0.970	20.344	-14.567	-14.567	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.931	0.963	21.340	11.237	11.237	0.000	0.000	0.000	0.000
52	A	52	PRO	0	-0.005	0.002	24.307	0.213	0.213	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.008	0.004	26.963	0.262	0.262	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.050	-0.045	29.521	0.123	0.123	0.000	0.000	0.000	0.000
55	A	55	LEU	0	0.067	0.032	31.851	-0.218	-0.218	0.000	0.000	0.000	0.000
56	A	56	PRO	0	0.000	-0.018	33.040	-0.125	-0.125	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.866	-0.899	31.130	-9.679	-9.679	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.018	-0.017	25.019	-0.212	-0.212	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.001	-0.007	29.204	-0.221	-0.221	0.000	0.000	0.000	0.000
60	A	60	ALA	0	0.030	0.015	31.659	-0.073	-0.073	0.000	0.000	0.000	0.000
61	A	61	LYS	1	0.785	0.899	25.726	12.038	12.038	0.000	0.000	0.000	0.000
62	A	62	PHE	0	0.002	-0.003	26.487	-0.141	-0.141	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.867	-0.942	29.835	-9.109	-9.109	0.000	0.000	0.000	0.000
64	A	64	TYR	0	-0.054	-0.027	29.317	0.161	0.161	0.000	0.000	0.000	0.000
65	A	65	TYR	0	-0.030	-0.054	25.882	-0.033	-0.033	0.000	0.000	0.000	0.000
66	A	66	MET	0	0.004	0.021	29.759	-0.129	-0.129	0.000	0.000	0.000	0.000
67	A	67	PRO	0	0.018	0.012	31.536	0.122	0.122	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.013	0.005	30.511	0.189	0.189	0.000	0.000	0.000	0.000
69	A	69	ILE	0	-0.046	-0.016	27.951	0.018	0.018	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.044	0.027	31.682	0.132	0.132	0.000	0.000	0.000	0.000
71	A	71	GLY	0	0.037	0.015	34.586	0.163	0.163	0.000	0.000	0.000	0.000
72	A	72	CYS	0	-0.106	-0.023	33.592	0.233	0.233	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.861	0.897	33.929	7.471	7.471	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.830	-0.909	32.524	-9.952	-9.952	0.000	0.000	0.000	0.000
75	A	75	ALA	0	0.037	0.004	29.992	-0.329	-0.329	0.000	0.000	0.000	0.000
76	A	76	ILE	0	-0.024	-0.004	29.150	-0.429	-0.429	0.000	0.000	0.000	0.000
77	A	77	LYS	1	0.865	0.923	29.268	9.902	9.902	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.841	0.914	24.467	11.596	11.596	0.000	0.000	0.000	0.000
79	A	79	ILE	0	-0.002	-0.017	24.639	-0.559	-0.559	0.000	0.000	0.000	0.000
80	A	80	ALA	0	0.001	0.015	23.830	-0.583	-0.583	0.000	0.000	0.000	0.000
81	A	81	TYR	0	-0.069	-0.051	23.899	-0.619	-0.619	0.000	0.000	0.000	0.000
82	A	82	GLU	-1	-0.766	-0.860	20.877	-13.983	-13.983	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.029	0.014	19.305	-1.065	-1.065	0.000	0.000	0.000	0.000
84	A	84	VAL	0	-0.002	0.000	18.730	-0.904	-0.904	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.882	-0.928	16.300	-18.575	-18.575	0.000	0.000	0.000	0.000
86	A	86	MET	0	-0.077	-0.041	14.749	-1.517	-1.517	0.000	0.000	0.000	0.000
87	A	87	LYS	1	0.811	0.908	13.746	18.323	18.323	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.056	0.034	14.218	-1.037	-1.037	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.795	0.901	10.638	19.677	19.677	0.000	0.000	0.000	0.000
90	A	90	ASP	-1	-0.817	-0.912	9.512	-29.203	-29.203	0.000	0.000	0.000	0.000
91	A	91	GLY	0	-0.030	-0.004	10.252	-1.360	-1.360	0.000	0.000	0.000	0.000
92	A	92	VAL	0	-0.064	-0.036	11.137	0.633	0.633	0.000	0.000	0.000	0.000
93	A	93	VAL	0	0.000	-0.006	14.663	0.451	0.451	0.000	0.000	0.000	0.000
94	A	94	TYR	0	-0.046	-0.053	17.433	0.962	0.962	0.000	0.000	0.000	0.000
95	A	95	VAL	0	-0.002	-0.011	19.302	-0.689	-0.689	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.710	-0.813	21.122	-11.419	-11.419	0.000	0.000	0.000	0.000
97	A	97	VAL	0	-0.018	0.006	23.155	-0.140	-0.140	0.000	0.000	0.000	0.000
98	A	98	ARG	1	0.772	0.851	24.539	12.618	12.618	0.000	0.000	0.000	0.000
99	A	99	TYR	0	0.107	0.033	26.787	-0.196	-0.196	0.000	0.000	0.000	0.000
100	A	100	SER	0	0.024	0.028	29.513	0.349	0.349	0.000	0.000	0.000	0.000
101	A	101	PRO	0	0.008	-0.005	33.177	0.003	0.003	0.000	0.000	0.000	0.000
102	A	102	HIS	0	0.005	-0.023	34.981	-0.134	-0.134	0.000	0.000	0.000	0.000
103	A	103	LEU	0	0.003	0.013	32.967	0.163	0.163	0.000	0.000	0.000	0.000
104	A	104	LEU	0	0.031	0.018	30.022	-0.168	-0.168	0.000	0.000	0.000	0.000
105	A	105	ALA	0	-0.016	0.000	34.287	0.047	0.047	0.000	0.000	0.000	0.000
106	A	106	ASN	0	0.011	0.001	38.002	-0.019	-0.019	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.039	0.053	40.751	0.193	0.193	0.000	0.000	0.000	0.000
108	A	108	LYS	1	0.833	0.886	42.754	7.125	7.125	0.000	0.000	0.000	0.000
109	A	109	VAL	0	-0.063	-0.033	40.238	-0.009	-0.009	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.898	-0.940	43.505	-6.571	-6.571	0.000	0.000	0.000	0.000
111	A	111	PRO	0	-0.050	-0.025	42.938	0.023	0.023	0.000	0.000	0.000	0.000
112	A	112	ILE	0	0.040	0.023	41.884	-0.232	-0.232	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.017	-0.001	37.094	0.012	0.012	0.000	0.000	0.000	0.000
114	A	114	TRP	0	-0.013	-0.048	32.478	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	115	ASN	0	-0.033	-0.012	37.605	-0.055	-0.055	0.000	0.000	0.000	0.000
116	A	116	GLN	0	-0.027	-0.001	38.182	0.023	0.023	0.000	0.000	0.000	0.000
117	A	117	ALA	0	-0.028	-0.021	40.895	0.151	0.151	0.000	0.000	0.000	0.000
118	A	118	GLU	-1	-0.832	-0.931	43.017	-7.021	-7.021	0.000	0.000	0.000	0.000
119	A	119	GLY	0	-0.053	-0.030	43.495	0.006	0.006	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.939	-0.967	42.996	-6.898	-6.898	0.000	0.000	0.000	0.000
121	A	121	LEU	0	-0.039	0.009	36.362	-0.068	-0.068	0.000	0.000	0.000	0.000
122	A	122	THR	0	0.056	0.030	40.645	-0.061	-0.061	0.000	0.000	0.000	0.000
123	A	123	PRO	0	0.020	-0.001	38.170	-0.165	-0.165	0.000	0.000	0.000	0.000
124	A	124	ASP	-1	-0.833	-0.880	37.876	-7.925	-7.925	0.000	0.000	0.000	0.000
125	A	125	GLU	-1	-0.775	-0.877	38.364	-8.104	-8.104	0.000	0.000	0.000	0.000
126	A	126	VAL	0	0.011	0.016	33.480	-0.216	-0.216	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.020	0.019	33.813	-0.290	-0.290	0.000	0.000	0.000	0.000
128	A	128	SER	0	-0.051	-0.020	33.713	-0.194	-0.194	0.000	0.000	0.000	0.000
129	A	129	LEU	0	-0.005	-0.014	33.360	-0.188	-0.188	0.000	0.000	0.000	0.000
130	A	130	VAL	0	0.011	0.000	28.422	-0.342	-0.342	0.000	0.000	0.000	0.000
131	A	131	ASN	0	0.013	0.009	29.429	-0.623	-0.623	0.000	0.000	0.000	0.000
132	A	132	GLN	0	-0.040	-0.014	30.475	-0.260	-0.260	0.000	0.000	0.000	0.000
133	A	133	GLY	0	0.038	0.024	28.138	-0.176	-0.176	0.000	0.000	0.000	0.000
134	A	134	LEU	0	-0.013	-0.013	24.666	-0.476	-0.476	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.001	-0.011	25.752	-0.208	-0.208	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.907	-0.937	27.412	-10.493	-10.493	0.000	0.000	0.000	0.000
137	A	137	GLY	0	0.066	0.018	23.505	-0.224	-0.224	0.000	0.000	0.000	0.000
138	A	138	GLU	-1	-0.839	-0.908	22.405	-12.659	-12.659	0.000	0.000	0.000	0.000
139	A	139	ARG	1	0.777	0.874	23.286	11.119	11.119	0.000	0.000	0.000	0.000
140	A	140	ASP	-1	-0.819	-0.873	23.395	-12.152	-12.152	0.000	0.000	0.000	0.000
141	A	141	PHE	0	-0.035	-0.029	18.326	-0.580	-0.580	0.000	0.000	0.000	0.000
142	A	142	GLY	0	-0.010	0.011	18.112	-0.931	-0.931	0.000	0.000	0.000	0.000
143	A	143	VAL	0	-0.055	-0.016	16.830	-0.435	-0.435	0.000	0.000	0.000	0.000
144	A	144	LYS	0	-0.014	0.006	19.492	0.660	0.660	0.000	0.000	0.000	0.000
145	A	145	VAL	0	-0.024	-0.028	22.026	-0.420	-0.420	0.000	0.000	0.000	0.000
146	A	146	ARG	1	0.804	0.890	24.155	12.019	12.019	0.000	0.000	0.000	0.000
147	A	147	SER	0	-0.025	-0.035	26.030	-0.338	-0.338	0.000	0.000	0.000	0.000
148	A	148	ILE	0	-0.034	-0.016	27.628	0.352	0.352	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.002	0.004	30.248	-0.130	-0.130	0.000	0.000	0.000	0.000
150	A	150	CYS	0	-0.057	-0.035	30.533	0.052	0.052	0.000	0.000	0.000	0.000
151	A	151	CYS	0	-0.021	0.002	33.265	0.305	0.305	0.000	0.000	0.000	0.000
152	A	152	MET	0	0.017	0.011	32.628	-0.316	-0.316	0.000	0.000	0.000	0.000
153	A	153	ARG	1	0.868	0.913	35.244	9.226	9.226	0.000	0.000	0.000	0.000
154	A	154	HIS	0	0.048	0.022	37.032	0.206	0.206	0.000	0.000	0.000	0.000
155	A	155	GLN	0	-0.030	-0.015	40.040	0.283	0.283	0.000	0.000	0.000	0.000
156	A	156	PRO	0	0.001	-0.005	41.699	-0.038	-0.038	0.000	0.000	0.000	0.000
157	A	157	SER	0	-0.018	-0.010	43.537	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	158	TRP	0	0.043	0.015	37.393	-0.029	-0.029	0.000	0.000	0.000	0.000
159	A	159	SER	0	0.011	-0.021	40.302	-0.068	-0.068	0.000	0.000	0.000	0.000
160	A	160	SER	0	0.013	-0.002	41.355	-0.009	-0.009	0.000	0.000	0.000	0.000
161	A	161	GLU	-1	-0.811	-0.893	42.110	-7.336	-7.336	0.000	0.000	0.000	0.000
162	A	162	VAL	0	0.007	0.007	36.562	-0.068	-0.068	0.000	0.000	0.000	0.000
163	A	163	VAL	0	0.036	0.026	38.704	-0.166	-0.166	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.828	-0.899	40.635	-7.233	-7.233	0.000	0.000	0.000	0.000
165	A	165	LEU	0	-0.027	-0.014	37.921	0.001	0.001	0.000	0.000	0.000	0.000
166	A	166	CYS	0	-0.046	-0.020	36.395	-0.209	-0.209	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.715	0.831	37.772	7.141	7.141	0.000	0.000	0.000	0.000
168	A	168	LYS	1	0.798	0.883	40.774	7.642	7.642	0.000	0.000	0.000	0.000
169	A	169	TYR	0	-0.065	-0.063	35.963	0.051	0.051	0.000	0.000	0.000	0.000
170	A	170	ARG	1	0.876	0.954	35.547	7.897	7.897	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.897	-0.937	33.652	-9.132	-9.132	0.000	0.000	0.000	0.000
172	A	172	GLN	0	-0.044	-0.013	32.746	-0.351	-0.351	0.000	0.000	0.000	0.000
173	A	173	THR	0	0.003	-0.008	28.716	-0.132	-0.132	0.000	0.000	0.000	0.000
174	A	174	VAL	0	0.004	0.013	30.177	-0.246	-0.246	0.000	0.000	0.000	0.000
175	A	175	VAL	0	0.015	0.000	29.238	0.258	0.258	0.000	0.000	0.000	0.000
176	A	176	ALA	0	-0.057	-0.033	31.227	0.195	0.195	0.000	0.000	0.000	0.000
177	A	177	ILE	0	0.009	0.001	33.259	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	178	ASP	-1	-0.713	-0.871	29.996	-10.946	-10.946	0.000	0.000	0.000	0.000
179	A	179	LEU	0	-0.039	-0.009	33.191	0.297	0.297	0.000	0.000	0.000	0.000
180	A	180	ALA	0	0.052	0.032	30.913	-0.186	-0.186	0.000	0.000	0.000	0.000
181	A	181	GLY	0	0.040	0.007	31.865	0.368	0.368	0.000	0.000	0.000	0.000
182	A	182	ASP	-1	-0.809	-0.899	33.448	-9.041	-9.041	0.000	0.000	0.000	0.000
183	A	183	GLU	-1	-0.740	-0.874	33.176	-9.563	-9.563	0.000	0.000	0.000	0.000
184	A	184	THR	0	-0.099	-0.067	35.886	0.223	0.223	0.000	0.000	0.000	0.000
185	A	185	ILE	0	-0.021	0.002	38.340	0.284	0.284	0.000	0.000	0.000	0.000
186	A	186	GLU	-1	-0.886	-0.945	41.042	-7.022	-7.022	0.000	0.000	0.000	0.000
187	A	187	GLY	0	0.014	0.000	43.758	0.097	0.097	0.000	0.000	0.000	0.000
188	A	188	SER	0	-0.003	-0.009	40.045	-0.033	-0.033	0.000	0.000	0.000	0.000
189	A	189	SER	0	-0.033	-0.038	39.868	-0.152	-0.152	0.000	0.000	0.000	0.000
190	A	190	LEU	0	-0.037	-0.012	41.301	0.049	0.049	0.000	0.000	0.000	0.000
191	A	191	PHE	0	-0.008	0.021	43.053	0.192	0.192	0.000	0.000	0.000	0.000
192	A	192	PRO	0	0.023	-0.009	45.124	-0.116	-0.116	0.000	0.000	0.000	0.000
193	A	193	GLY	0	0.012	0.012	45.554	-0.010	-0.010	0.000	0.000	0.000	0.000
194	A	194	HIS	0	0.036	0.035	40.222	-0.110	-0.110	0.000	0.000	0.000	0.000
195	A	195	VAL	0	0.028	0.021	42.287	-0.089	-0.089	0.000	0.000	0.000	0.000
196	A	196	GLN	0	-0.026	-0.012	44.250	0.080	0.080	0.000	0.000	0.000	0.000
197	A	197	ALA	0	0.029	0.016	41.491	0.018	0.018	0.000	0.000	0.000	0.000
198	A	198	TYR	0	-0.001	-0.024	34.953	-0.045	-0.045	0.000	0.000	0.000	0.000
199	A	199	ALA	0	-0.016	-0.009	41.411	-0.035	-0.035	0.000	0.000	0.000	0.000
200	A	200	GLU	-1	-0.807	-0.883	44.430	-6.965	-6.965	0.000	0.000	0.000	0.000
201	A	201	ALA	0	0.025	0.009	38.913	-0.020	-0.020	0.000	0.000	0.000	0.000
202	A	202	VAL	0	-0.054	-0.020	40.663	-0.059	-0.059	0.000	0.000	0.000	0.000
203	A	203	LYS	1	0.868	0.946	41.919	6.724	6.724	0.000	0.000	0.000	0.000
204	A	204	SER	0	-0.007	-0.019	43.049	0.107	0.107	0.000	0.000	0.000	0.000
205	A	205	GLY	0	0.005	0.011	40.408	-0.109	-0.109	0.000	0.000	0.000	0.000
206	A	206	VAL	0	-0.041	-0.012	36.328	-0.188	-0.188	0.000	0.000	0.000	0.000
207	A	207	HIS	1	0.863	0.923	32.835	9.629	9.629	0.000	0.000	0.000	0.000
208	A	208	ARG	1	0.817	0.905	34.188	8.691	8.691	0.000	0.000	0.000	0.000
209	A	209	THR	0	-0.008	-0.010	28.713	-0.100	-0.100	0.000	0.000	0.000	0.000
210	A	210	VAL	0	0.037	0.018	31.567	0.343	0.343	0.000	0.000	0.000	0.000
211	A	211	HIS	0	-0.053	-0.011	28.265	-0.644	-0.644	0.000	0.000	0.000	0.000
212	A	212	ALA	0	0.031	0.012	31.431	0.438	0.438	0.000	0.000	0.000	0.000
213	A	213	GLY	0	-0.009	-0.008	31.378	-0.281	-0.281	0.000	0.000	0.000	0.000
214	A	214	GLU	-1	-0.894	-0.941	27.386	-11.971	-11.971	0.000	0.000	0.000	0.000
215	A	215	VAL	0	-0.015	-0.033	29.971	-0.146	-0.146	0.000	0.000	0.000	0.000
216	A	216	GLY	0	-0.015	0.007	32.346	0.264	0.264	0.000	0.000	0.000	0.000
217	A	217	SER	0	0.021	-0.004	34.451	-0.227	-0.227	0.000	0.000	0.000	0.000
218	A	218	ALA	0	0.015	-0.002	35.657	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	219	ASN	0	-0.082	-0.038	36.595	0.058	0.058	0.000	0.000	0.000	0.000
220	A	220	VAL	0	0.086	0.049	36.520	0.100	0.100	0.000	0.000	0.000	0.000
221	A	221	VAL	0	0.008	0.007	33.256	-0.011	-0.011	0.000	0.000	0.000	0.000
222	A	222	LYS	1	0.864	0.925	35.934	7.775	7.775	0.000	0.000	0.000	0.000
223	A	223	GLU	-1	-0.837	-0.903	39.201	-7.739	-7.739	0.000	0.000	0.000	0.000
224	A	224	ALA	0	0.022	0.007	35.590	0.108	0.108	0.000	0.000	0.000	0.000
225	A	225	VAL	0	0.006	0.005	35.286	-0.014	-0.014	0.000	0.000	0.000	0.000
226	A	226	ASP	-1	-0.823	-0.895	37.886	-7.710	-7.710	0.000	0.000	0.000	0.000
227	A	227	THR	0	-0.092	-0.045	41.643	0.266	0.266	0.000	0.000	0.000	0.000
228	A	228	LEU	0	-0.035	-0.021	38.445	0.111	0.111	0.000	0.000	0.000	0.000
229	A	229	LYS	1	0.862	0.947	39.254	7.374	7.374	0.000	0.000	0.000	0.000
230	A	230	THR	0	0.009	-0.006	33.003	-0.040	-0.040	0.000	0.000	0.000	0.000
231	A	231	GLU	-1	-0.808	-0.892	32.309	-9.148	-9.148	0.000	0.000	0.000	0.000
232	A	232	ARG	1	0.719	0.837	26.745	11.630	11.630	0.000	0.000	0.000	0.000
233	A	233	LEU	0	0.002	0.006	28.945	0.357	0.357	0.000	0.000	0.000	0.000
234	A	234	GLY	0	0.031	0.015	27.178	-0.530	-0.530	0.000	0.000	0.000	0.000
235	A	235	HIS	0	0.020	0.036	24.039	0.126	0.126	0.000	0.000	0.000	0.000
236	A	236	GLY	0	0.026	0.019	26.528	-0.168	-0.168	0.000	0.000	0.000	0.000
237	A	237	TYR	0	0.017	-0.006	23.624	0.093	0.093	0.000	0.000	0.000	0.000
238	A	238	HIS	1	0.806	0.913	28.396	10.318	10.318	0.000	0.000	0.000	0.000
239	A	239	THR	0	0.015	-0.025	31.120	0.439	0.439	0.000	0.000	0.000	0.000
240	A	240	LEU	0	-0.063	-0.027	27.894	0.272	0.272	0.000	0.000	0.000	0.000
241	A	241	GLU	-1	-0.875	-0.940	32.484	-9.000	-9.000	0.000	0.000	0.000	0.000
242	A	242	ASP	-1	-0.833	-0.896	35.908	-7.719	-7.719	0.000	0.000	0.000	0.000
243	A	243	THR	0	0.026	-0.002	35.839	-0.100	-0.100	0.000	0.000	0.000	0.000
244	A	244	THR	0	-0.013	-0.001	37.003	-0.015	-0.015	0.000	0.000	0.000	0.000
245	A	245	LEU	0	-0.013	-0.003	36.015	0.009	0.009	0.000	0.000	0.000	0.000
246	A	246	TYR	0	-0.045	-0.054	28.585	-0.152	-0.152	0.000	0.000	0.000	0.000
247	A	247	ASN	0	-0.014	-0.021	33.458	-0.393	-0.393	0.000	0.000	0.000	0.000
248	A	248	ARG	1	0.773	0.866	35.404	8.021	8.021	0.000	0.000	0.000	0.000
249	A	249	LEU	0	0.031	0.007	32.408	-0.041	-0.041	0.000	0.000	0.000	0.000
250	A	250	ARG	1	0.815	0.918	29.465	10.018	10.018	0.000	0.000	0.000	0.000
251	A	251	GLN	0	-0.058	-0.020	32.080	-0.127	-0.127	0.000	0.000	0.000	0.000
252	A	252	GLU	-1	-0.873	-0.932	34.980	-8.348	-8.348	0.000	0.000	0.000	0.000
253	A	253	ASN	0	-0.058	-0.024	28.765	-0.318	-0.318	0.000	0.000	0.000	0.000
254	A	254	MET	0	0.009	0.031	29.870	-0.356	-0.356	0.000	0.000	0.000	0.000
255	A	255	HIS	0	-0.005	0.004	22.410	-0.612	-0.612	0.000	0.000	0.000	0.000
256	A	256	PHE	0	-0.040	-0.027	25.073	0.285	0.285	0.000	0.000	0.000	0.000
257	A	257	GLU	-1	-0.708	-0.812	23.148	-12.653	-12.653	0.000	0.000	0.000	0.000
258	A	258	ILE	0	-0.011	0.001	20.296	0.181	0.181	0.000	0.000	0.000	0.000
259	A	259	CYS	0	0.004	0.021	19.588	-0.708	-0.708	0.000	0.000	0.000	0.000
260	A	260	PRO	0	-0.003	-0.005	16.765	0.461	0.461	0.000	0.000	0.000	0.000
261	A	261	TRP	0	0.022	0.000	15.697	0.476	0.476	0.000	0.000	0.000	0.000
262	A	262	SER	0	-0.005	-0.007	17.831	0.699	0.699	0.000	0.000	0.000	0.000
263	A	263	SER	0	-0.038	-0.029	20.993	0.707	0.707	0.000	0.000	0.000	0.000
264	A	264	TYR	0	-0.013	-0.002	19.337	0.794	0.794	0.000	0.000	0.000	0.000
265	A	265	LEU	0	0.002	0.011	18.613	0.644	0.644	0.000	0.000	0.000	0.000
266	A	266	THR	0	0.019	-0.015	22.399	0.661	0.661	0.000	0.000	0.000	0.000
267	A	267	GLY	0	-0.054	-0.017	25.157	0.579	0.579	0.000	0.000	0.000	0.000
268	A	268	ALA	0	-0.051	-0.007	26.163	0.382	0.382	0.000	0.000	0.000	0.000
269	A	269	TRP	0	-0.060	-0.033	21.004	-0.022	-0.022	0.000	0.000	0.000	0.000
270	A	270	LYS	1	0.962	0.981	25.934	10.021	10.021	0.000	0.000	0.000	0.000
271	A	271	PRO	0	0.052	0.006	23.644	0.073	0.073	0.000	0.000	0.000	0.000
272	A	272	ASP	-1	-0.947	-0.954	25.110	-11.342	-11.342	0.000	0.000	0.000	0.000
273	A	273	THR	0	-0.084	-0.052	26.977	0.481	0.481	0.000	0.000	0.000	0.000
274	A	274	GLU	-1	-0.889	-0.954	24.439	-12.467	-12.467	0.000	0.000	0.000	0.000
275	A	275	HIS	0	0.020	0.021	21.532	0.471	0.471	0.000	0.000	0.000	0.000
276	A	276	ALA	0	0.054	0.020	23.732	0.036	0.036	0.000	0.000	0.000	0.000
277	A	277	VAL	0	0.015	0.005	18.402	0.110	0.110	0.000	0.000	0.000	0.000
278	A	278	ILE	0	-0.017	-0.002	19.763	-0.297	-0.297	0.000	0.000	0.000	0.000
279	A	279	ARG	1	0.947	0.986	21.475	10.736	10.736	0.000	0.000	0.000	0.000
280	A	280	PHE	0	0.015	-0.013	22.942	0.306	0.306	0.000	0.000	0.000	0.000
281	A	281	LYS	1	0.918	0.989	17.991	15.968	15.968	0.000	0.000	0.000	0.000
282	A	282	ASN	0	-0.048	-0.029	21.545	-0.105	-0.105	0.000	0.000	0.000	0.000
283	A	283	ASP	-1	-0.819	-0.893	24.207	-10.195	-10.195	0.000	0.000	0.000	0.000
284	A	284	GLN	0	-0.070	-0.033	23.951	0.291	0.291	0.000	0.000	0.000	0.000
285	A	285	VAL	0	0.000	0.020	24.973	0.269	0.269	0.000	0.000	0.000	0.000
286	A	286	ASN	0	-0.006	0.008	23.905	-1.108	-1.108	0.000	0.000	0.000	0.000
287	A	287	TYR	0	-0.036	-0.064	18.405	0.001	0.001	0.000	0.000	0.000	0.000
288	A	288	SER	0	0.023	0.004	19.171	-0.417	-0.417	0.000	0.000	0.000	0.000
289	A	289	LEU	0	-0.031	-0.018	13.698	0.271	0.271	0.000	0.000	0.000	0.000
290	A	290	ASN	0	-0.042	-0.043	16.960	-0.297	-0.297	0.000	0.000	0.000	0.000
291	A	291	THR	0	0.003	-0.023	14.770	0.240	0.240	0.000	0.000	0.000	0.000
292	A	292	ASP	-1	-0.783	-0.874	17.435	-13.247	-13.247	0.000	0.000	0.000	0.000
293	A	293	ASP	-1	-0.822	-0.902	20.389	-12.738	-12.738	0.000	0.000	0.000	0.000
294	A	294	PRO	0	0.011	0.008	16.261	0.065	0.065	0.000	0.000	0.000	0.000
295	A	295	LEU	0	-0.036	-0.004	17.620	-0.560	-0.560	0.000	0.000	0.000	0.000
296	A	296	ILE	0	0.021	0.012	20.050	0.075	0.075	0.000	0.000	0.000	0.000
297	A	297	PHE	0	0.006	-0.029	18.476	0.067	0.067	0.000	0.000	0.000	0.000
298	A	298	LYS	1	0.932	0.991	16.537	15.318	15.318	0.000	0.000	0.000	0.000
299	A	299	SER	0	-0.034	-0.002	13.293	-0.996	-0.996	0.000	0.000	0.000	0.000
300	A	300	THR	0	0.028	0.017	8.563	0.939	0.939	0.000	0.000	0.000	0.000
301	A	301	LEU	0	0.015	-0.002	11.722	-0.099	-0.099	0.000	0.000	0.000	0.000
302	A	302	ASP	-1	-0.811	-0.902	5.802	-53.239	-53.239	0.000	0.000	0.000	0.000
303	A	303	THR	0	0.004	0.010	9.021	-0.660	-0.660	0.000	0.000	0.000	0.000
304	A	304	ASP	-1	-0.757	-0.891	10.903	-20.348	-20.348	0.000	0.000	0.000	0.000
305	A	305	TYR	0	0.039	0.028	9.124	0.889	0.889	0.000	0.000	0.000	0.000
307	A	307	MET	0	0.029	0.032	9.505	1.300	1.300	0.000	0.000	0.000	0.000
308	A	308	THR	0	0.023	-0.016	13.051	0.722	0.722	0.000	0.000	0.000	0.000
309	A	309	LYS	1	0.755	0.878	7.437	28.591	28.591	0.000	0.000	0.000	0.000
310	A	310	LYS	1	0.814	0.910	8.316	30.418	30.418	0.000	0.000	0.000	0.000
311	A	311	ASP	-1	-0.839	-0.918	12.060	-20.336	-20.336	0.000	0.000	0.000	0.000
312	A	312	MET	0	-0.055	-0.010	15.032	1.519	1.519	0.000	0.000	0.000	0.000
313	A	313	GLY	0	-0.013	0.002	14.689	0.823	0.823	0.000	0.000	0.000	0.000
314	A	314	PHE	0	0.012	0.008	12.858	0.713	0.713	0.000	0.000	0.000	0.000
315	A	315	THR	0	0.033	0.023	12.055	-1.844	-1.844	0.000	0.000	0.000	0.000
316	A	316	GLU	-1	-0.886	-0.967	9.308	-25.471	-25.471	0.000	0.000	0.000	0.000
317	A	317	GLU	-1	-0.925	-0.971	11.535	-15.457	-15.457	0.000	0.000	0.000	0.000
318	A	318	GLU	-1	-0.672	-0.787	15.309	-15.037	-15.037	0.000	0.000	0.000	0.000
319	A	319	PHE	0	-0.026	-0.005	8.881	-0.167	-0.167	0.000	0.000	0.000	0.000
320	A	320	LYS	1	0.859	0.954	12.746	19.935	19.935	0.000	0.000	0.000	0.000
321	A	321	ARG	1	0.767	0.857	15.363	14.642	14.642	0.000	0.000	0.000	0.000
322	A	322	LEU	0	0.014	0.013	15.166	0.612	0.612	0.000	0.000	0.000	0.000
323	A	323	ASN	0	0.011	-0.017	14.070	0.562	0.562	0.000	0.000	0.000	0.000
324	A	324	ILE	0	0.001	0.001	17.563	0.727	0.727	0.000	0.000	0.000	0.000
325	A	325	ASN	0	-0.028	-0.012	20.391	0.564	0.564	0.000	0.000	0.000	0.000
326	A	326	ALA	0	0.017	0.014	19.763	0.648	0.648	0.000	0.000	0.000	0.000
327	A	327	ALA	0	0.046	0.024	21.049	0.457	0.457	0.000	0.000	0.000	0.000
328	A	328	LYS	1	0.919	0.969	22.700	12.442	12.442	0.000	0.000	0.000	0.000
329	A	329	SER	0	-0.026	-0.013	25.038	0.704	0.704	0.000	0.000	0.000	0.000
330	A	330	SER	0	-0.016	-0.007	24.573	0.184	0.184	0.000	0.000	0.000	0.000
331	A	331	PHE	0	-0.076	-0.066	26.486	0.426	0.426	0.000	0.000	0.000	0.000
332	A	332	LEU	0	0.015	0.022	25.823	0.358	0.358	0.000	0.000	0.000	0.000
333	A	333	PRO	0	0.035	0.021	29.474	0.142	0.142	0.000	0.000	0.000	0.000
334	A	334	GLU	-1	-0.929	-0.991	30.697	-9.955	-9.955	0.000	0.000	0.000	0.000
335	A	335	ASP	-1	-0.967	-0.968	31.442	-9.573	-9.573	0.000	0.000	0.000	0.000
336	A	336	GLU	-1	-0.734	-0.875	28.079	-10.926	-10.926	0.000	0.000	0.000	0.000
337	A	337	LYS	1	0.826	0.941	26.375	10.054	10.054	0.000	0.000	0.000	0.000
338	A	338	LYS	1	0.888	0.944	26.172	9.510	9.510	0.000	0.000	0.000	0.000
339	A	339	GLU	-1	-0.846	-0.917	26.041	-11.237	-11.237	0.000	0.000	0.000	0.000
340	A	340	LEU	0	-0.005	0.002	20.568	-0.628	-0.628	0.000	0.000	0.000	0.000
341	A	341	LEU	0	-0.047	-0.033	21.546	-0.713	-0.713	0.000	0.000	0.000	0.000
342	A	342	ASP	-1	-0.917	-0.959	22.047	-11.968	-11.968	0.000	0.000	0.000	0.000
343	A	343	LEU	0	-0.043	-0.028	18.295	-0.397	-0.397	0.000	0.000	0.000	0.000
344	A	344	LEU	0	0.003	0.001	16.538	-0.860	-0.860	0.000	0.000	0.000	0.000
345	A	345	TYR	0	-0.028	-0.036	17.548	-0.608	-0.608	0.000	0.000	0.000	0.000
346	A	346	LYS	1	0.903	0.961	18.922	13.308	13.308	0.000	0.000	0.000	0.000
347	A	347	ALA	0	0.039	0.045	14.302	-0.403	-0.403	0.000	0.000	0.000	0.000
348	A	348	TYR	0	-0.109	-0.094	13.155	-1.318	-1.318	0.000	0.000	0.000	0.000
349	A	349	ARG	0	0.045	0.037	15.549	-2.105	-2.105	0.000	0.000	0.000	0.000

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