FMO DATABASE

FMODB ID: QM7GY

Calculation Name: 2OFI-A-Xray547

Preferred Name:

Target Type:

Ligand Name: 1',2'-dideoxyribofuranose-5'-phosphate | 3-methyl-3h-purin-6-ylamine | zinc ion

Ligand 3-letter code: 3DR | ADK | ZN

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2OFI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8Z2A5

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	184
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2040510.033181
FMO2-HF: Nuclear repulsion	1965708.764274
FMO2-HF: Total energy	-74801.268906
FMO2-MP2: Total energy	-75013.8573

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.
-57.412	-50.791	5.729	-3.695	-8.653	-0.04

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 : 0.917

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	ARG	1	0.841	0.873	2.895	46.811	49.633	0.249	-1.017	-2.054	-0.003
4	A	4	CYS	0	0.051	0.044	5.374	1.376	1.413	-0.001	-0.002	-0.033	0.000
18	A	18	ASP	-1	-0.748	-0.843	4.935	-44.823	-44.729	-0.001	-0.004	-0.089	0.000
180	A	180	PHE	0	-0.015	-0.035	2.527	-8.206	-4.746	5.483	-2.641	-6.302	-0.037
181	A	181	CYS	0	-0.003	-0.013	4.437	0.653	0.861	-0.001	-0.031	-0.175	0.000
5	A	5	ASP	-1	-0.799	-0.904	9.108	-25.200	-25.200	0.000	0.000	0.000	0.000
6	A	6	TRP	0	-0.018	-0.002	11.371	0.037	0.037	0.000	0.000	0.000	0.000
7	A	7	VAL	0	-0.070	-0.018	7.154	1.015	1.015	0.000	0.000	0.000	0.000
8	A	8	SER	0	0.013	0.005	9.626	-1.275	-1.275	0.000	0.000	0.000	0.000
9	A	9	GLN	0	0.027	-0.011	8.882	-3.648	-3.648	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.877	-0.935	10.952	-18.817	-18.817	0.000	0.000	0.000	0.000
11	A	11	PRO	0	0.032	0.000	10.553	-1.116	-1.116	0.000	0.000	0.000	0.000
12	A	12	LEU	0	0.015	0.024	11.494	-0.536	-0.536	0.000	0.000	0.000	0.000
13	A	13	TYR	0	0.015	-0.012	11.695	0.294	0.294	0.000	0.000	0.000	0.000
14	A	14	ILE	0	-0.007	0.002	6.173	-0.980	-0.980	0.000	0.000	0.000	0.000
15	A	15	ALA	0	-0.006	0.003	8.470	-1.079	-1.079	0.000	0.000	0.000	0.000
16	A	16	TYR	0	0.052	0.018	10.221	0.028	0.028	0.000	0.000	0.000	0.000
17	A	17	HIS	1	0.747	0.849	6.254	34.155	34.155	0.000	0.000	0.000	0.000
19	A	19	ASN	0	-0.075	-0.032	7.627	0.242	0.242	0.000	0.000	0.000	0.000
20	A	20	GLU	-1	-0.782	-0.847	10.824	-15.496	-15.496	0.000	0.000	0.000	0.000
21	A	21	TRP	0	0.003	-0.002	12.408	0.197	0.197	0.000	0.000	0.000	0.000
22	A	22	GLY	0	0.019	0.018	12.498	-1.661	-1.661	0.000	0.000	0.000	0.000
23	A	23	VAL	0	-0.044	-0.018	13.147	0.008	0.008	0.000	0.000	0.000	0.000
24	A	24	PRO	0	-0.032	-0.023	15.518	0.615	0.615	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.844	-0.899	19.247	-12.962	-12.962	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.004	-0.027	21.255	0.487	0.487	0.000	0.000	0.000	0.000
27	A	27	ASP	-1	-0.848	-0.925	24.462	-10.278	-10.278	0.000	0.000	0.000	0.000
28	A	28	SER	0	0.014	-0.020	26.429	-0.255	-0.255	0.000	0.000	0.000	0.000
29	A	29	ARG	1	0.837	0.923	28.413	9.517	9.517	0.000	0.000	0.000	0.000
30	A	30	LYS	1	0.943	0.975	21.717	12.244	12.244	0.000	0.000	0.000	0.000
31	A	31	LEU	0	0.022	0.026	23.782	-0.244	-0.244	0.000	0.000	0.000	0.000
32	A	32	PHE	0	0.013	-0.003	25.762	0.067	0.067	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.817	-0.902	23.171	-12.390	-12.390	0.000	0.000	0.000	0.000
34	A	34	MET	0	0.008	0.005	20.046	-0.104	-0.104	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.009	0.015	23.932	-0.021	-0.021	0.000	0.000	0.000	0.000
36	A	36	CYS	0	-0.062	-0.019	26.723	0.392	0.392	0.000	0.000	0.000	0.000
37	A	37	LEU	0	-0.041	-0.026	22.448	0.118	0.118	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.856	-0.943	20.678	-14.089	-14.089	0.000	0.000	0.000	0.000
39	A	39	GLY	0	-0.014	-0.006	24.526	0.181	0.181	0.000	0.000	0.000	0.000
40	A	40	GLN	0	-0.060	-0.044	26.135	0.450	0.450	0.000	0.000	0.000	0.000
41	A	41	GLN	0	0.020	0.020	21.895	0.385	0.385	0.000	0.000	0.000	0.000
42	A	42	ALA	0	0.000	0.009	24.935	0.009	0.009	0.000	0.000	0.000	0.000
43	A	43	GLY	0	0.013	0.010	26.991	0.353	0.353	0.000	0.000	0.000	0.000
44	A	44	LEU	0	-0.030	0.000	24.905	0.124	0.124	0.000	0.000	0.000	0.000
45	A	45	SER	0	0.050	0.027	19.721	-0.245	-0.245	0.000	0.000	0.000	0.000
46	A	46	TRP	0	0.100	0.042	16.167	0.605	0.605	0.000	0.000	0.000	0.000
47	A	47	ILE	0	0.010	0.012	15.436	0.405	0.405	0.000	0.000	0.000	0.000
48	A	48	THR	0	-0.060	-0.039	18.192	0.279	0.279	0.000	0.000	0.000	0.000
49	A	49	VAL	0	-0.009	-0.001	21.579	0.516	0.516	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.009	0.010	14.962	0.324	0.324	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.929	0.957	18.756	15.045	15.045	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.805	0.918	20.725	11.578	11.578	0.000	0.000	0.000	0.000
53	A	53	ARG	1	0.785	0.875	17.085	15.942	15.942	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.808	-0.913	21.610	-12.727	-12.727	0.000	0.000	0.000	0.000
55	A	55	ASN	0	-0.017	-0.008	24.842	0.516	0.516	0.000	0.000	0.000	0.000
56	A	56	TYR	0	0.003	-0.013	26.187	0.419	0.419	0.000	0.000	0.000	0.000
57	A	57	ARG	1	0.827	0.889	20.738	13.525	13.525	0.000	0.000	0.000	0.000
58	A	58	ALA	0	-0.009	0.012	28.041	0.323	0.323	0.000	0.000	0.000	0.000
59	A	59	CYS	0	-0.112	-0.059	30.744	0.394	0.394	0.000	0.000	0.000	0.000
60	A	60	PHE	0	-0.002	-0.012	31.102	0.324	0.324	0.000	0.000	0.000	0.000
61	A	61	HIS	0	0.043	0.006	32.186	-0.142	-0.142	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.011	-0.019	28.898	0.253	0.253	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.012	0.001	26.848	-0.162	-0.162	0.000	0.000	0.000	0.000
64	A	64	ASP	-1	-0.782	-0.885	30.245	-8.534	-8.534	0.000	0.000	0.000	0.000
65	A	65	PRO	0	0.015	0.005	32.761	0.203	0.203	0.000	0.000	0.000	0.000
66	A	66	ILE	0	0.039	0.028	35.324	0.210	0.210	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.881	0.935	36.375	8.209	8.209	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.003	-0.001	32.386	0.114	0.114	0.000	0.000	0.000	0.000
69	A	69	ALA	0	-0.011	0.009	37.050	0.131	0.131	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.024	0.019	39.970	0.206	0.206	0.000	0.000	0.000	0.000
71	A	71	MET	0	-0.068	0.003	36.360	0.050	0.050	0.000	0.000	0.000	0.000
72	A	72	GLN	0	-0.018	-0.027	41.319	0.156	0.156	0.000	0.000	0.000	0.000
73	A	73	GLU	-1	-0.922	-0.967	42.752	-6.705	-6.705	0.000	0.000	0.000	0.000
74	A	74	GLU	-1	-0.897	-0.952	43.756	-6.802	-6.802	0.000	0.000	0.000	0.000
75	A	75	ASP	-1	-0.803	-0.883	39.787	-7.620	-7.620	0.000	0.000	0.000	0.000
76	A	76	VAL	0	-0.031	-0.017	39.161	-0.241	-0.241	0.000	0.000	0.000	0.000
77	A	77	GLU	-1	-0.757	-0.853	39.537	-7.481	-7.481	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.874	0.927	37.528	7.798	7.798	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.061	-0.034	34.690	-0.190	-0.190	0.000	0.000	0.000	0.000
80	A	80	LEU	0	-0.014	-0.014	35.983	-0.287	-0.287	0.000	0.000	0.000	0.000
81	A	81	GLN	0	0.003	0.006	37.789	-0.104	-0.104	0.000	0.000	0.000	0.000
82	A	82	ASN	0	-0.019	-0.003	33.281	-0.255	-0.255	0.000	0.000	0.000	0.000
83	A	83	THR	0	0.008	-0.011	32.165	-0.200	-0.200	0.000	0.000	0.000	0.000
84	A	84	GLY	0	0.029	0.027	29.356	-0.356	-0.356	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.016	0.008	28.078	-0.525	-0.525	0.000	0.000	0.000	0.000
86	A	86	ILE	0	-0.006	0.001	26.074	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.923	0.980	30.290	8.982	8.982	0.000	0.000	0.000	0.000
88	A	88	HIS	0	0.037	0.014	33.171	0.206	0.206	0.000	0.000	0.000	0.000
89	A	89	ARG	1	0.863	0.903	35.047	7.258	7.258	0.000	0.000	0.000	0.000
90	A	90	GLY	0	0.036	0.015	37.093	0.030	0.030	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.795	0.881	28.555	10.449	10.449	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.037	0.023	33.134	-0.152	-0.152	0.000	0.000	0.000	0.000
93	A	93	GLN	0	0.042	0.001	34.991	-0.026	-0.026	0.000	0.000	0.000	0.000
94	A	94	ALA	0	-0.039	-0.001	33.293	0.109	0.109	0.000	0.000	0.000	0.000
95	A	95	ILE	0	0.024	0.022	30.047	0.014	0.014	0.000	0.000	0.000	0.000
96	A	96	ILE	0	0.029	0.005	33.580	0.045	0.045	0.000	0.000	0.000	0.000
97	A	97	SER	0	-0.076	-0.048	37.200	0.233	0.233	0.000	0.000	0.000	0.000
98	A	98	ASN	0	0.028	0.008	31.722	0.328	0.328	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.015	0.024	35.045	-0.030	-0.030	0.000	0.000	0.000	0.000
100	A	100	ARG	1	0.824	0.899	35.886	7.501	7.501	0.000	0.000	0.000	0.000
101	A	101	ALA	0	-0.004	0.003	36.944	0.145	0.145	0.000	0.000	0.000	0.000
102	A	102	TRP	0	0.008	0.000	31.268	0.189	0.189	0.000	0.000	0.000	0.000
103	A	103	LEU	0	-0.025	-0.012	36.116	0.069	0.069	0.000	0.000	0.000	0.000
104	A	104	ALA	0	-0.041	-0.012	39.060	0.151	0.151	0.000	0.000	0.000	0.000
105	A	105	MET	0	-0.070	-0.004	34.588	0.063	0.063	0.000	0.000	0.000	0.000
106	A	106	GLU	-1	-0.729	-0.852	33.719	-8.763	-8.763	0.000	0.000	0.000	0.000
107	A	107	GLN	0	-0.058	-0.043	38.248	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	108	ASN	0	-0.093	-0.047	41.301	0.330	0.330	0.000	0.000	0.000	0.000
109	A	109	GLY	0	0.002	0.018	41.128	0.086	0.086	0.000	0.000	0.000	0.000
110	A	110	GLU	-1	-0.824	-0.874	37.194	-8.207	-8.207	0.000	0.000	0.000	0.000
111	A	111	SER	0	0.030	0.016	33.180	-0.149	-0.149	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.034	-0.051	28.649	-0.060	-0.060	0.000	0.000	0.000	0.000
113	A	113	ALA	0	0.020	0.006	28.644	-0.227	-0.227	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.821	-0.910	29.509	-9.467	-9.467	0.000	0.000	0.000	0.000
115	A	115	PHE	0	-0.032	-0.016	31.939	-0.015	-0.015	0.000	0.000	0.000	0.000
116	A	116	VAL	0	-0.046	-0.025	27.140	-0.040	-0.040	0.000	0.000	0.000	0.000
117	A	117	TRP	0	-0.003	-0.016	21.684	-0.222	-0.222	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.084	-0.036	28.412	0.050	0.050	0.000	0.000	0.000	0.000
119	A	119	PHE	0	-0.078	-0.049	29.031	0.297	0.297	0.000	0.000	0.000	0.000
120	A	120	VAL	0	0.007	-0.001	24.190	-0.264	-0.264	0.000	0.000	0.000	0.000
121	A	121	ASP	-1	-0.924	-0.944	27.472	-9.997	-9.997	0.000	0.000	0.000	0.000
122	A	122	GLY	0	-0.040	-0.019	27.285	-0.091	-0.091	0.000	0.000	0.000	0.000
123	A	123	GLN	0	-0.039	-0.025	20.551	0.060	0.060	0.000	0.000	0.000	0.000
124	A	124	PRO	0	0.020	0.012	19.365	0.129	0.129	0.000	0.000	0.000	0.000
125	A	125	GLN	0	-0.024	-0.001	20.447	0.054	0.054	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.012	0.011	15.360	-0.526	-0.526	0.000	0.000	0.000	0.000
127	A	127	THR	0	-0.043	-0.010	14.806	0.815	0.815	0.000	0.000	0.000	0.000
128	A	128	GLN	0	0.006	-0.014	16.562	-0.112	-0.112	0.000	0.000	0.000	0.000
129	A	129	ALA	0	-0.032	0.003	16.477	0.035	0.035	0.000	0.000	0.000	0.000
130	A	130	ALA	0	0.027	0.007	14.206	-1.146	-1.146	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.028	-0.046	13.441	-1.617	-1.617	0.000	0.000	0.000	0.000
132	A	132	LEU	0	0.023	-0.006	14.612	1.071	1.071	0.000	0.000	0.000	0.000
133	A	133	ASP	-1	-0.870	-0.895	16.159	-15.560	-15.560	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.826	0.898	18.555	15.557	15.557	0.000	0.000	0.000	0.000
135	A	135	ILE	0	-0.006	0.015	14.944	0.134	0.134	0.000	0.000	0.000	0.000
136	A	136	PRO	0	-0.011	0.011	19.495	0.414	0.414	0.000	0.000	0.000	0.000
137	A	137	THR	0	0.024	-0.005	21.854	-0.221	-0.221	0.000	0.000	0.000	0.000
138	A	138	SER	0	-0.031	-0.025	23.800	0.382	0.382	0.000	0.000	0.000	0.000
139	A	139	THR	0	0.051	0.031	25.088	-0.082	-0.082	0.000	0.000	0.000	0.000
140	A	140	PRO	0	0.060	0.023	28.045	0.127	0.127	0.000	0.000	0.000	0.000
141	A	141	ALA	0	0.056	0.043	27.590	0.300	0.300	0.000	0.000	0.000	0.000
142	A	142	SER	0	0.043	0.006	26.610	0.040	0.040	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.879	-0.911	28.729	-9.703	-9.703	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.039	-0.017	32.157	0.302	0.302	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.058	0.044	27.777	0.273	0.273	0.000	0.000	0.000	0.000
146	A	146	ALA	0	0.030	-0.003	31.091	0.202	0.202	0.000	0.000	0.000	0.000
147	A	147	LYS	1	0.868	0.936	32.612	8.085	8.085	0.000	0.000	0.000	0.000
148	A	148	ALA	0	-0.021	-0.004	34.786	0.302	0.302	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.062	0.039	30.439	0.207	0.207	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.885	0.939	34.430	9.104	9.104	0.000	0.000	0.000	0.000
151	A	151	LYS	1	0.897	0.955	37.540	7.439	7.439	0.000	0.000	0.000	0.000
152	A	152	ARG	1	0.774	0.835	36.852	8.397	8.397	0.000	0.000	0.000	0.000
153	A	153	GLY	0	0.000	0.009	39.539	0.026	0.026	0.000	0.000	0.000	0.000
154	A	154	PHE	0	0.011	0.003	33.072	-0.027	-0.027	0.000	0.000	0.000	0.000
155	A	155	LYS	1	0.864	0.926	34.924	7.878	7.878	0.000	0.000	0.000	0.000
156	A	156	PHE	0	-0.023	-0.021	30.716	-0.176	-0.176	0.000	0.000	0.000	0.000
157	A	157	VAL	0	0.081	0.062	30.202	-0.314	-0.314	0.000	0.000	0.000	0.000
158	A	158	GLY	0	-0.012	-0.020	30.376	0.324	0.324	0.000	0.000	0.000	0.000
159	A	159	THR	0	0.046	-0.006	29.092	-0.421	-0.421	0.000	0.000	0.000	0.000
160	A	160	THR	0	0.048	0.015	24.470	-0.069	-0.069	0.000	0.000	0.000	0.000
161	A	161	ILE	0	-0.073	-0.006	24.440	-0.402	-0.402	0.000	0.000	0.000	0.000
162	A	162	CYS	0	-0.035	-0.011	24.801	-0.184	-0.184	0.000	0.000	0.000	0.000
163	A	163	TYR	0	0.005	-0.024	20.577	0.218	0.218	0.000	0.000	0.000	0.000
164	A	164	SER	0	-0.021	-0.003	20.460	-0.600	-0.600	0.000	0.000	0.000	0.000
165	A	165	PHE	0	0.001	-0.009	20.219	-0.554	-0.554	0.000	0.000	0.000	0.000
166	A	166	MET	0	0.019	0.007	21.703	-0.071	-0.071	0.000	0.000	0.000	0.000
167	A	167	GLN	0	-0.034	-0.029	17.197	-0.430	-0.430	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.045	-0.021	16.848	-0.743	-0.743	0.000	0.000	0.000	0.000
169	A	169	CYS	0	-0.032	-0.023	17.301	-0.398	-0.398	0.000	0.000	0.000	0.000
170	A	170	GLY	0	0.068	0.042	17.716	0.394	0.394	0.000	0.000	0.000	0.000
171	A	171	LEU	0	-0.015	-0.005	18.460	0.247	0.247	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.034	-0.015	19.261	0.375	0.375	0.000	0.000	0.000	0.000
173	A	173	ASN	0	0.028	0.003	12.879	-1.398	-1.398	0.000	0.000	0.000	0.000
174	A	174	ASP	-1	-0.720	-0.850	15.481	-16.243	-16.243	0.000	0.000	0.000	0.000
175	A	175	HIS	0	0.053	0.001	9.678	-2.950	-2.950	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.011	0.008	9.557	0.350	0.350	0.000	0.000	0.000	0.000
177	A	177	THR	0	0.039	0.008	10.278	-2.639	-2.639	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.023	0.027	8.822	-0.466	-0.466	0.000	0.000	0.000	0.000
179	A	179	CYS	0	-0.166	-0.056	6.223	-8.023	-8.023	0.000	0.000	0.000	0.000
182	A	182	HIS	0	-0.059	-0.026	7.205	3.866	3.866	0.000	0.000	0.000	0.000
183	A	183	PRO	0	-0.056	-0.025	9.298	-0.823	-0.823	0.000	0.000	0.000	0.000
184	A	184	GLY	-1	-0.924	-0.953	10.658	-18.914	-18.914	0.000	0.000	0.000	0.000

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