FMO DATABASE

FMODB ID: VY6K1

Calculation Name: 3DP9-A-Xray547

Preferred Name: 5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase

Target Type: SINGLE PROTEIN

Ligand Name: (3r,4s)-1-[(4-amino-5h-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(butylsulfanyl)methyl]pyrrolidin-3-ol | iodide ion

Ligand 3-letter code: BIG | IOD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3DP9

Chain ID: A

ChEMBL ID: CHEMBL1250374

UniProt ID: Q9KPI8

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	229
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2659438.605306
FMO2-HF: Nuclear repulsion	2573435.843188
FMO2-HF: Total energy	-86002.762118
FMO2-MP2: Total energy	-86250.574816

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:2:LYS)

Summations of interaction energy for fragment #1(A:2:LYS)

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.
-730.409	-723.603	40.165	-23.332	-23.639	-0.257

Interaction energy analysis for fragmet #1(A:2:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.650 / q_NPA : 1.810

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	4	GLY	0	0.006	0.002	3.174	-1.458	0.476	0.117	-0.813	-1.238	-0.005
4	A	5	ILE	0	-0.004	0.000	4.789	6.972	7.030	-0.001	-0.005	-0.052	0.000
34	A	35	SER	0	-0.040	-0.020	4.646	-6.253	-6.167	-0.001	-0.010	-0.075	0.000
40	A	41	VAL	0	-0.009	0.006	4.521	-5.738	-5.665	-0.001	-0.006	-0.066	0.000
41	A	42	ASP	-1	-0.901	-0.944	2.303	-113.552	-111.648	3.183	-2.549	-2.538	-0.013
42	A	43	VAL	0	-0.014	-0.005	2.479	-20.461	-16.887	1.812	-2.812	-2.575	-0.033
43	A	44	VAL	0	-0.044	-0.028	2.427	-1.802	-0.738	1.147	-0.336	-1.875	-0.003
44	A	45	LEU	0	-0.015	0.008	4.385	2.529	2.568	-0.001	-0.017	-0.021	0.000
65	A	66	TYR	0	0.009	0.003	2.977	-7.038	-5.562	0.161	-0.493	-1.143	-0.002
66	A	67	ALA	0	-0.036	-0.001	1.804	-47.997	-48.888	10.374	-5.234	-4.249	-0.075
67	A	68	PRO	0	-0.021	0.005	2.306	-15.213	-12.927	1.189	-1.245	-2.230	-0.005
68	A	69	ASP	-1	-0.825	-0.914	1.822	-166.582	-171.635	22.187	-9.760	-7.374	-0.121
69	A	70	VAL	0	-0.033	-0.008	4.378	15.289	15.545	-0.001	-0.052	-0.203	0.000
5	A	6	ILE	0	0.006	0.000	8.051	0.071	0.071	0.000	0.000	0.000	0.000
6	A	7	GLY	0	0.053	0.035	11.189	1.804	1.804	0.000	0.000	0.000	0.000
7	A	8	ALA	0	0.008	0.027	14.729	-0.589	-0.589	0.000	0.000	0.000	0.000
8	A	9	MET	0	-0.035	-0.032	17.849	0.953	0.953	0.000	0.000	0.000	0.000
9	A	10	GLN	0	0.075	0.034	17.459	-2.113	-2.113	0.000	0.000	0.000	0.000
10	A	11	GLN	0	0.017	-0.010	18.878	-1.639	-1.639	0.000	0.000	0.000	0.000
11	A	12	GLU	-1	-0.797	-0.880	17.394	-29.647	-29.647	0.000	0.000	0.000	0.000
12	A	13	VAL	0	0.001	0.015	13.677	-1.399	-1.399	0.000	0.000	0.000	0.000
13	A	14	ALA	0	0.008	0.005	14.886	-1.495	-1.495	0.000	0.000	0.000	0.000
14	A	15	ILE	0	-0.034	-0.024	16.985	-0.052	-0.052	0.000	0.000	0.000	0.000
15	A	16	LEU	0	0.016	0.005	11.520	-0.405	-0.405	0.000	0.000	0.000	0.000
16	A	17	LYS	1	0.913	0.972	12.525	33.304	33.304	0.000	0.000	0.000	0.000
17	A	18	ASP	-1	-0.952	-0.981	13.466	-33.284	-33.284	0.000	0.000	0.000	0.000
18	A	19	LEU	0	-0.056	-0.026	13.795	1.907	1.907	0.000	0.000	0.000	0.000
19	A	20	ILE	0	-0.084	-0.020	8.205	-1.535	-1.535	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.902	-0.957	10.772	-40.265	-40.265	0.000	0.000	0.000	0.000
21	A	22	ASP	-1	-0.935	-0.980	10.273	-47.071	-47.071	0.000	0.000	0.000	0.000
22	A	23	VAL	0	-0.037	-0.006	10.370	-3.185	-3.185	0.000	0.000	0.000	0.000
23	A	24	GLN	0	-0.057	-0.034	8.049	5.407	5.407	0.000	0.000	0.000	0.000
24	A	25	GLU	-1	-0.887	-0.963	9.266	-39.032	-39.032	0.000	0.000	0.000	0.000
25	A	26	VAL	0	-0.005	-0.007	9.221	1.997	1.997	0.000	0.000	0.000	0.000
26	A	27	ASN	0	-0.018	-0.011	11.716	-0.843	-0.843	0.000	0.000	0.000	0.000
27	A	28	GLN	0	-0.007	0.004	11.480	-1.580	-1.580	0.000	0.000	0.000	0.000
28	A	29	ALA	0	-0.017	-0.018	15.468	-0.457	-0.457	0.000	0.000	0.000	0.000
29	A	30	GLY	0	-0.016	0.000	18.171	0.194	0.194	0.000	0.000	0.000	0.000
30	A	31	CYS	0	-0.010	0.026	13.210	-0.060	-0.060	0.000	0.000	0.000	0.000
31	A	32	THR	0	-0.026	-0.022	12.819	1.390	1.390	0.000	0.000	0.000	0.000
32	A	33	PHE	0	-0.009	0.005	7.501	-1.043	-1.043	0.000	0.000	0.000	0.000
33	A	34	TYR	0	0.006	0.000	8.866	3.206	3.206	0.000	0.000	0.000	0.000
35	A	36	GLY	0	0.078	0.037	5.498	7.093	7.093	0.000	0.000	0.000	0.000
36	A	37	GLN	0	-0.046	-0.023	5.265	-4.485	-4.485	0.000	0.000	0.000	0.000
37	A	38	ILE	0	0.030	0.019	7.485	5.443	5.443	0.000	0.000	0.000	0.000
38	A	39	GLN	0	-0.011	-0.009	9.214	-1.536	-1.536	0.000	0.000	0.000	0.000
39	A	40	GLY	0	0.005	0.014	9.642	0.831	0.831	0.000	0.000	0.000	0.000
45	A	46	LEU	0	-0.039	-0.019	8.138	2.120	2.120	0.000	0.000	0.000	0.000
46	A	47	GLN	0	0.015	0.008	10.203	2.348	2.348	0.000	0.000	0.000	0.000
47	A	48	SER	0	-0.014	-0.032	13.890	-0.208	-0.208	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.015	0.014	15.069	1.298	1.298	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.008	-0.015	18.580	-0.914	-0.914	0.000	0.000	0.000	0.000
50	A	51	GLY	0	0.023	0.025	21.425	0.454	0.454	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.854	0.908	20.699	22.048	22.048	0.000	0.000	0.000	0.000
52	A	53	VAL	0	-0.023	-0.015	20.280	-1.168	-1.168	0.000	0.000	0.000	0.000
53	A	54	SER	0	-0.002	-0.004	18.886	-0.898	-0.898	0.000	0.000	0.000	0.000
54	A	55	ALA	0	0.036	0.028	16.333	-2.071	-2.071	0.000	0.000	0.000	0.000
55	A	56	ALA	0	0.004	0.012	15.325	-2.631	-2.631	0.000	0.000	0.000	0.000
56	A	57	LEU	0	-0.037	-0.009	15.388	-1.911	-1.911	0.000	0.000	0.000	0.000
57	A	58	GLY	0	0.091	0.019	13.301	-1.731	-1.731	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.025	-0.034	11.010	-4.498	-4.498	0.000	0.000	0.000	0.000
59	A	60	ALA	0	0.000	-0.001	10.626	-3.655	-3.655	0.000	0.000	0.000	0.000
60	A	61	LEU	0	-0.033	0.010	11.244	-2.278	-2.278	0.000	0.000	0.000	0.000
61	A	62	LEU	0	0.014	0.014	5.700	-3.895	-3.895	0.000	0.000	0.000	0.000
62	A	63	ILE	0	-0.014	-0.016	6.384	-8.945	-8.945	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.076	-0.065	7.167	-4.103	-4.103	0.000	0.000	0.000	0.000
64	A	65	GLN	0	-0.069	-0.041	7.112	5.026	5.026	0.000	0.000	0.000	0.000
70	A	71	VAL	0	0.003	-0.005	5.903	-6.724	-6.724	0.000	0.000	0.000	0.000
71	A	72	ILE	0	0.027	0.012	8.367	5.115	5.115	0.000	0.000	0.000	0.000
72	A	73	ASN	0	-0.061	-0.033	10.478	1.241	1.241	0.000	0.000	0.000	0.000
73	A	74	THR	0	0.061	0.036	13.059	2.366	2.366	0.000	0.000	0.000	0.000
74	A	75	GLY	0	-0.019	-0.024	14.893	0.063	0.063	0.000	0.000	0.000	0.000
75	A	76	SER	0	-0.027	-0.029	18.311	0.932	0.932	0.000	0.000	0.000	0.000
76	A	77	ALA	0	-0.001	-0.005	21.874	-0.735	-0.735	0.000	0.000	0.000	0.000
77	A	78	GLY	0	0.069	0.063	24.306	0.506	0.506	0.000	0.000	0.000	0.000
78	A	79	GLY	0	0.006	-0.014	27.956	-0.379	-0.379	0.000	0.000	0.000	0.000
79	A	80	PHE	0	-0.064	-0.053	29.395	0.737	0.737	0.000	0.000	0.000	0.000
80	A	81	ASP	-1	-0.797	-0.878	30.393	-18.562	-18.562	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.038	-0.023	32.161	0.027	0.027	0.000	0.000	0.000	0.000
82	A	83	SER	0	-0.085	-0.063	32.346	0.218	0.218	0.000	0.000	0.000	0.000
83	A	84	LEU	0	-0.050	-0.011	27.324	-0.188	-0.188	0.000	0.000	0.000	0.000
84	A	85	ASN	0	-0.011	-0.005	30.980	0.741	0.741	0.000	0.000	0.000	0.000
85	A	86	VAL	0	-0.013	-0.014	29.032	-0.734	-0.734	0.000	0.000	0.000	0.000
86	A	87	GLY	0	-0.021	-0.018	26.224	0.292	0.292	0.000	0.000	0.000	0.000
87	A	88	ASP	-1	-0.801	-0.858	25.613	-21.431	-21.431	0.000	0.000	0.000	0.000
88	A	89	VAL	0	0.005	-0.016	20.690	-0.629	-0.629	0.000	0.000	0.000	0.000
89	A	90	VAL	0	-0.021	-0.018	21.971	0.925	0.925	0.000	0.000	0.000	0.000
90	A	91	ILE	0	0.015	0.007	18.314	-1.510	-1.510	0.000	0.000	0.000	0.000
91	A	92	SER	0	-0.005	-0.001	18.236	0.703	0.703	0.000	0.000	0.000	0.000
92	A	93	SER	0	0.030	-0.009	19.447	-0.845	-0.845	0.000	0.000	0.000	0.000
93	A	94	GLU	-1	-0.899	-0.954	21.161	-23.946	-23.946	0.000	0.000	0.000	0.000
94	A	95	VAL	0	0.015	0.018	18.886	0.380	0.380	0.000	0.000	0.000	0.000
95	A	96	ARG	1	0.798	0.886	22.179	21.785	21.785	0.000	0.000	0.000	0.000
96	A	97	HIS	0	0.028	0.032	22.694	-0.082	-0.082	0.000	0.000	0.000	0.000
97	A	98	HIS	0	0.012	-0.006	26.150	1.188	1.188	0.000	0.000	0.000	0.000
98	A	99	ASP	-1	-0.825	-0.913	27.935	-21.314	-21.314	0.000	0.000	0.000	0.000
99	A	100	ALA	0	-0.030	0.001	28.453	0.220	0.220	0.000	0.000	0.000	0.000
100	A	101	ASP	-1	-0.819	-0.901	30.529	-16.984	-16.984	0.000	0.000	0.000	0.000
101	A	102	VAL	0	-0.001	-0.007	31.376	0.088	0.088	0.000	0.000	0.000	0.000
102	A	103	THR	0	-0.021	-0.029	34.530	0.350	0.350	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.055	-0.021	37.351	0.299	0.299	0.000	0.000	0.000	0.000
104	A	105	PHE	0	-0.070	-0.043	36.173	0.338	0.338	0.000	0.000	0.000	0.000
105	A	106	GLY	0	-0.015	-0.004	37.199	-0.190	-0.190	0.000	0.000	0.000	0.000
106	A	107	TYR	0	-0.026	0.005	30.910	-0.394	-0.394	0.000	0.000	0.000	0.000
107	A	108	GLU	-1	-0.839	-0.922	31.762	-19.262	-19.262	0.000	0.000	0.000	0.000
108	A	109	ILE	0	-0.007	-0.015	32.727	-0.311	-0.311	0.000	0.000	0.000	0.000
109	A	110	GLY	0	0.026	0.007	29.622	-0.304	-0.304	0.000	0.000	0.000	0.000
110	A	111	GLN	0	-0.063	-0.024	27.909	-0.348	-0.348	0.000	0.000	0.000	0.000
111	A	112	MET	0	0.004	0.010	26.067	0.859	0.859	0.000	0.000	0.000	0.000
112	A	113	ALA	0	0.025	-0.008	28.097	0.008	0.008	0.000	0.000	0.000	0.000
113	A	114	GLY	0	-0.028	-0.017	27.498	-0.644	-0.644	0.000	0.000	0.000	0.000
114	A	115	GLN	0	-0.043	-0.015	22.518	-1.763	-1.763	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.003	-0.002	22.673	1.130	1.130	0.000	0.000	0.000	0.000
116	A	117	ALA	0	-0.014	0.005	25.961	-0.104	-0.104	0.000	0.000	0.000	0.000
117	A	118	ALA	0	0.008	0.003	24.813	0.227	0.227	0.000	0.000	0.000	0.000
118	A	119	PHE	0	-0.032	-0.009	19.299	-0.365	-0.365	0.000	0.000	0.000	0.000
119	A	120	LYS	1	0.971	0.970	20.474	26.411	26.411	0.000	0.000	0.000	0.000
120	A	121	ALA	0	0.003	0.015	16.477	-1.237	-1.237	0.000	0.000	0.000	0.000
121	A	122	ASP	-1	-0.841	-0.944	12.187	-41.285	-41.285	0.000	0.000	0.000	0.000
122	A	123	GLU	-1	-0.930	-0.958	15.024	-28.261	-28.261	0.000	0.000	0.000	0.000
123	A	124	LYS	1	0.918	0.968	11.098	42.551	42.551	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.038	0.019	8.732	0.538	0.538	0.000	0.000	0.000	0.000
125	A	126	MET	0	-0.027	0.004	12.647	1.461	1.461	0.000	0.000	0.000	0.000
126	A	127	THR	0	-0.057	-0.030	15.627	1.794	1.794	0.000	0.000	0.000	0.000
127	A	128	VAL	0	0.019	0.005	11.002	1.593	1.593	0.000	0.000	0.000	0.000
128	A	129	ALA	0	0.022	0.012	14.243	0.414	0.414	0.000	0.000	0.000	0.000
129	A	130	GLU	-1	-0.822	-0.903	16.300	-25.390	-25.390	0.000	0.000	0.000	0.000
130	A	131	GLN	0	-0.057	-0.034	15.844	0.044	0.044	0.000	0.000	0.000	0.000
131	A	132	ALA	0	0.013	0.010	15.379	0.710	0.710	0.000	0.000	0.000	0.000
132	A	133	LEU	0	-0.001	-0.002	17.445	0.789	0.789	0.000	0.000	0.000	0.000
133	A	134	ALA	0	-0.017	-0.002	20.987	1.109	1.109	0.000	0.000	0.000	0.000
134	A	135	GLN	0	-0.014	-0.004	17.593	2.066	2.066	0.000	0.000	0.000	0.000
135	A	136	LEU	0	-0.066	-0.041	19.727	0.064	0.064	0.000	0.000	0.000	0.000
136	A	137	PRO	0	-0.009	-0.011	23.297	0.528	0.528	0.000	0.000	0.000	0.000
137	A	138	ASN	0	-0.028	-0.015	27.026	0.728	0.728	0.000	0.000	0.000	0.000
138	A	139	THR	0	-0.034	0.004	23.419	0.530	0.530	0.000	0.000	0.000	0.000
139	A	140	HIS	0	-0.014	-0.009	26.711	-0.068	-0.068	0.000	0.000	0.000	0.000
140	A	141	ALA	0	0.014	-0.001	23.850	-0.676	-0.676	0.000	0.000	0.000	0.000
141	A	142	VAL	0	0.005	0.018	25.626	0.535	0.535	0.000	0.000	0.000	0.000
142	A	143	ARG	1	0.842	0.897	20.679	25.128	25.128	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.004	-0.002	23.989	0.988	0.988	0.000	0.000	0.000	0.000
144	A	145	LEU	0	-0.036	-0.002	23.902	-1.178	-1.178	0.000	0.000	0.000	0.000
145	A	146	ILE	0	0.033	0.025	20.483	0.540	0.540	0.000	0.000	0.000	0.000
146	A	147	CYS	0	-0.039	-0.019	24.045	-0.245	-0.245	0.000	0.000	0.000	0.000
147	A	148	THR	0	-0.016	-0.006	21.416	0.090	0.090	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.036	0.001	24.719	0.439	0.439	0.000	0.000	0.000	0.000
149	A	150	ASP	-1	-0.858	-0.917	25.194	-24.243	-24.243	0.000	0.000	0.000	0.000
150	A	151	ALA	0	-0.094	-0.070	27.421	0.855	0.855	0.000	0.000	0.000	0.000
151	A	152	PHE	0	0.056	0.039	27.589	-0.284	-0.284	0.000	0.000	0.000	0.000
152	A	153	VAL	0	-0.076	-0.034	29.693	0.768	0.768	0.000	0.000	0.000	0.000
153	A	154	CYS	0	0.036	0.027	31.999	0.056	0.056	0.000	0.000	0.000	0.000
154	A	155	THR	0	-0.021	-0.018	35.004	0.488	0.488	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.057	0.030	37.430	-0.281	-0.281	0.000	0.000	0.000	0.000
156	A	157	GLU	-1	-0.853	-0.938	39.225	-14.720	-14.720	0.000	0.000	0.000	0.000
157	A	158	ARG	1	0.919	0.978	31.904	18.457	18.457	0.000	0.000	0.000	0.000
158	A	159	GLN	0	0.047	0.026	34.292	-0.080	-0.080	0.000	0.000	0.000	0.000
159	A	160	GLN	0	-0.049	-0.025	35.781	-0.092	-0.092	0.000	0.000	0.000	0.000
160	A	161	PHE	0	-0.027	-0.014	33.808	0.058	0.058	0.000	0.000	0.000	0.000
161	A	162	ILE	0	-0.001	-0.003	30.582	-0.076	-0.076	0.000	0.000	0.000	0.000
162	A	163	ARG	1	0.886	0.921	33.856	17.241	17.241	0.000	0.000	0.000	0.000
163	A	164	GLN	0	-0.063	-0.029	35.484	0.065	0.065	0.000	0.000	0.000	0.000
164	A	165	HIS	1	0.842	0.925	34.605	16.918	16.918	0.000	0.000	0.000	0.000
165	A	166	PHE	0	0.010	0.019	30.515	-0.277	-0.277	0.000	0.000	0.000	0.000
166	A	167	PRO	0	0.012	0.002	32.668	-0.245	-0.245	0.000	0.000	0.000	0.000
167	A	168	SER	0	-0.016	-0.005	30.425	0.200	0.200	0.000	0.000	0.000	0.000
168	A	169	VAL	0	-0.037	-0.014	28.015	-0.605	-0.605	0.000	0.000	0.000	0.000
169	A	170	VAL	0	0.024	0.021	25.672	0.572	0.572	0.000	0.000	0.000	0.000
170	A	171	ALA	0	0.021	0.003	24.817	0.333	0.333	0.000	0.000	0.000	0.000
171	A	172	VAL	0	-0.023	-0.015	25.933	-0.250	-0.250	0.000	0.000	0.000	0.000
172	A	173	GLU	-1	-0.738	-0.883	20.665	-28.048	-28.048	0.000	0.000	0.000	0.000
173	A	174	MET	0	-0.049	-0.019	22.441	1.028	1.028	0.000	0.000	0.000	0.000
174	A	175	GLU	-1	-0.761	-0.876	17.833	-28.507	-28.507	0.000	0.000	0.000	0.000
175	A	176	ALA	0	0.038	0.008	17.569	-1.012	-1.012	0.000	0.000	0.000	0.000
176	A	177	SER	0	0.008	-0.010	18.079	-1.222	-1.222	0.000	0.000	0.000	0.000
177	A	178	ALA	0	-0.014	0.007	19.086	-0.112	-0.112	0.000	0.000	0.000	0.000
178	A	179	ILE	0	-0.001	0.021	12.935	-1.261	-1.261	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.034	0.027	14.871	-1.814	-1.814	0.000	0.000	0.000	0.000
180	A	181	GLN	0	-0.016	0.002	16.701	-0.051	-0.051	0.000	0.000	0.000	0.000
181	A	182	THR	0	-0.041	-0.040	13.345	0.334	0.334	0.000	0.000	0.000	0.000
182	A	183	CYS	0	-0.038	-0.017	12.103	-2.446	-2.446	0.000	0.000	0.000	0.000
183	A	184	HIS	0	0.009	0.008	13.528	-1.411	-1.411	0.000	0.000	0.000	0.000
184	A	185	GLN	0	-0.026	-0.027	16.772	1.896	1.896	0.000	0.000	0.000	0.000
185	A	186	PHE	0	-0.019	-0.010	11.626	0.536	0.536	0.000	0.000	0.000	0.000
186	A	187	LYS	1	0.854	0.935	12.872	32.211	32.211	0.000	0.000	0.000	0.000
187	A	188	VAL	0	0.027	0.026	8.294	-0.577	-0.577	0.000	0.000	0.000	0.000
188	A	189	PRO	0	-0.014	-0.004	8.846	3.786	3.786	0.000	0.000	0.000	0.000
189	A	190	PHE	0	0.021	0.001	10.148	-4.278	-4.278	0.000	0.000	0.000	0.000
190	A	191	VAL	0	0.012	0.005	12.411	3.072	3.072	0.000	0.000	0.000	0.000
191	A	192	VAL	0	-0.009	-0.006	13.551	-1.813	-1.813	0.000	0.000	0.000	0.000
192	A	193	VAL	0	-0.003	-0.013	15.323	1.499	1.499	0.000	0.000	0.000	0.000
193	A	194	ARG	1	0.801	0.892	16.581	29.314	29.314	0.000	0.000	0.000	0.000
194	A	195	ALA	0	-0.016	-0.003	19.245	0.543	0.543	0.000	0.000	0.000	0.000
195	A	196	ILE	0	-0.028	-0.012	22.424	-0.046	-0.046	0.000	0.000	0.000	0.000
196	A	197	SER	0	0.012	-0.016	25.894	-0.108	-0.108	0.000	0.000	0.000	0.000
197	A	198	ASP	-1	-0.845	-0.896	27.453	-19.939	-19.939	0.000	0.000	0.000	0.000
198	A	199	VAL	0	0.047	0.025	30.158	-0.449	-0.449	0.000	0.000	0.000	0.000
199	A	200	ALA	0	0.038	0.018	30.820	0.481	0.481	0.000	0.000	0.000	0.000
200	A	201	ASP	-1	-0.849	-0.925	32.575	-16.505	-16.505	0.000	0.000	0.000	0.000
201	A	202	LYS	1	0.858	0.917	36.158	14.472	14.472	0.000	0.000	0.000	0.000
202	A	203	GLU	-1	-0.831	-0.899	36.940	-15.019	-15.019	0.000	0.000	0.000	0.000
203	A	204	SER	0	-0.049	-0.040	32.085	-0.349	-0.349	0.000	0.000	0.000	0.000
204	A	205	PRO	0	-0.019	-0.012	32.406	-0.503	-0.503	0.000	0.000	0.000	0.000
205	A	206	LEU	0	0.019	0.003	33.125	-0.237	-0.237	0.000	0.000	0.000	0.000
206	A	207	SER	0	-0.015	-0.013	31.499	-0.044	-0.044	0.000	0.000	0.000	0.000
207	A	208	PHE	0	-0.017	-0.021	24.732	-0.508	-0.508	0.000	0.000	0.000	0.000
208	A	209	GLU	-1	-0.960	-0.975	28.812	-19.443	-19.443	0.000	0.000	0.000	0.000
209	A	210	GLU	-1	-0.966	-0.974	30.272	-17.792	-17.792	0.000	0.000	0.000	0.000
210	A	211	PHE	0	-0.030	-0.024	28.907	-0.533	-0.533	0.000	0.000	0.000	0.000
211	A	212	LEU	0	0.033	0.036	22.553	-0.902	-0.902	0.000	0.000	0.000	0.000
212	A	213	PRO	0	0.030	-0.002	24.068	-1.177	-1.177	0.000	0.000	0.000	0.000
213	A	214	LEU	0	-0.070	-0.019	24.569	-0.624	-0.624	0.000	0.000	0.000	0.000
214	A	215	ALA	0	0.044	0.024	23.199	-0.685	-0.685	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.041	0.019	19.990	-1.136	-1.136	0.000	0.000	0.000	0.000
216	A	217	LYS	1	0.874	0.931	19.443	22.012	22.012	0.000	0.000	0.000	0.000
217	A	218	SER	0	-0.033	-0.019	20.595	-1.226	-1.226	0.000	0.000	0.000	0.000
218	A	219	SER	0	0.053	0.014	16.720	-0.612	-0.612	0.000	0.000	0.000	0.000
219	A	220	SER	0	-0.017	-0.025	15.765	-2.374	-2.374	0.000	0.000	0.000	0.000
220	A	221	ALA	0	-0.022	-0.005	16.063	-1.537	-1.537	0.000	0.000	0.000	0.000
221	A	222	MET	0	-0.018	-0.001	17.154	-0.286	-0.286	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.009	-0.002	11.197	-1.481	-1.481	0.000	0.000	0.000	0.000
223	A	224	LEU	0	0.012	0.005	11.963	-2.684	-2.684	0.000	0.000	0.000	0.000
224	A	225	LYS	1	0.884	0.951	12.808	28.988	28.988	0.000	0.000	0.000	0.000
225	A	226	MET	0	-0.034	-0.025	11.579	-0.384	-0.384	0.000	0.000	0.000	0.000
226	A	227	VAL	0	-0.030	-0.007	7.142	-2.967	-2.967	0.000	0.000	0.000	0.000
227	A	228	GLU	-1	-0.928	-0.953	8.609	-40.687	-40.687	0.000	0.000	0.000	0.000
228	A	229	LEU	0	-0.130	-0.062	11.244	2.001	2.001	0.000	0.000	0.000	0.000
229	A	230	LEU	-1	-0.977	-0.972	6.303	-63.320	-63.320	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:LYS)