FMO DATABASE

FMODB ID: 1VQ6Z

Calculation Name: 2DO8-A-Other549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2DO8

Chain ID: A

ChEMBL ID:

UniProt ID: Q7VKS7

Base Structure: SolutionNMR

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	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-1965680.675455
FMO2-HF: Nuclear repulsion	1890055.441716
FMO2-HF: Total energy	-75625.233739
FMO2-MP2: Total energy	-75841.917813

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.
-294.496	-294.85	19.619	-10.854	-8.411	-0.127

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 : 0.715 / q_NPA : 0.849

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	GLY	0	0.012	0.026	3.897	0.985	2.297	-0.011	-0.610	-0.690	-0.001
31	A	31	HIS	0	-0.066	-0.037	4.217	5.528	5.716	-0.001	-0.037	-0.150	0.000
137	A	137	HIS	0	-0.024	-0.010	2.529	-28.467	-26.494	3.318	-2.389	-2.902	-0.032
140	A	140	GLU	-1	-0.741	-0.866	1.704	-123.535	-127.362	16.313	-7.818	-4.669	-0.094
4	A	4	ASN	0	0.026	0.002	6.170	4.809	4.809	0.000	0.000	0.000	0.000
5	A	5	LEU	0	0.024	0.009	6.471	2.224	2.224	0.000	0.000	0.000	0.000
6	A	6	GLN	0	0.021	0.020	9.522	2.094	2.094	0.000	0.000	0.000	0.000
7	A	7	GLY	0	0.029	0.014	12.795	-0.644	-0.644	0.000	0.000	0.000	0.000
8	A	8	LYS	1	0.820	0.930	10.414	28.055	28.055	0.000	0.000	0.000	0.000
9	A	9	PHE	0	0.001	-0.010	14.011	0.610	0.610	0.000	0.000	0.000	0.000
10	A	10	ILE	0	0.001	-0.006	12.528	-1.271	-1.271	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.014	-0.003	15.571	1.031	1.031	0.000	0.000	0.000	0.000
12	A	12	ALA	0	-0.025	-0.017	18.292	-0.201	-0.201	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.048	-0.027	19.400	0.412	0.412	0.000	0.000	0.000	0.000
14	A	14	PRO	0	0.008	0.010	22.889	0.006	0.006	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.967	-0.966	24.766	-11.468	-11.468	0.000	0.000	0.000	0.000
16	A	16	MET	0	-0.082	-0.052	27.964	0.609	0.609	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.896	-0.955	26.789	-12.156	-12.156	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.931	-0.956	28.438	-10.319	-10.319	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.769	-0.875	28.219	-10.393	-10.393	0.000	0.000	0.000	0.000
20	A	20	TYR	0	-0.084	-0.065	30.649	0.229	0.229	0.000	0.000	0.000	0.000
21	A	21	PHE	0	-0.106	-0.064	31.693	0.131	0.131	0.000	0.000	0.000	0.000
22	A	22	ASP	-1	-0.885	-0.920	31.391	-9.876	-9.876	0.000	0.000	0.000	0.000
23	A	23	ARG	1	0.788	0.875	27.271	10.060	10.060	0.000	0.000	0.000	0.000
24	A	24	THR	0	0.059	0.030	24.097	-0.156	-0.156	0.000	0.000	0.000	0.000
25	A	25	VAL	0	-0.077	-0.032	18.763	-0.461	-0.461	0.000	0.000	0.000	0.000
26	A	26	ILE	0	0.006	0.013	20.361	0.360	0.360	0.000	0.000	0.000	0.000
27	A	27	TYR	0	0.011	-0.011	17.370	-0.439	-0.439	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.000	0.000	11.332	0.285	0.285	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.047	-0.021	14.746	0.224	0.224	0.000	0.000	0.000	0.000
30	A	30	GLU	-1	-0.897	-0.960	12.964	-19.748	-19.748	0.000	0.000	0.000	0.000
32	A	32	ASN	0	0.008	0.002	9.618	0.655	0.655	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.909	-0.947	8.905	-30.238	-30.238	0.000	0.000	0.000	0.000
34	A	34	ASN	0	-0.016	-0.020	9.821	0.599	0.599	0.000	0.000	0.000	0.000
35	A	35	GLY	0	-0.031	-0.014	10.634	1.507	1.507	0.000	0.000	0.000	0.000
36	A	36	THR	0	-0.036	-0.020	8.729	-2.555	-2.555	0.000	0.000	0.000	0.000
37	A	37	ILE	0	0.010	0.014	10.941	1.550	1.550	0.000	0.000	0.000	0.000
38	A	38	GLY	0	0.011	-0.009	14.374	-0.880	-0.880	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.019	0.007	16.183	0.709	0.709	0.000	0.000	0.000	0.000
40	A	40	ILE	0	-0.001	-0.019	15.211	0.343	0.343	0.000	0.000	0.000	0.000
41	A	41	ILE	0	-0.036	-0.007	18.629	-0.090	-0.090	0.000	0.000	0.000	0.000
42	A	42	ASN	0	0.023	0.005	20.509	0.518	0.518	0.000	0.000	0.000	0.000
43	A	43	THR	0	0.043	0.023	23.977	0.014	0.014	0.000	0.000	0.000	0.000
44	A	44	PRO	0	0.018	0.025	27.135	-0.097	-0.097	0.000	0.000	0.000	0.000
45	A	45	THR	0	-0.036	-0.034	30.321	0.127	0.127	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.902	-0.952	33.288	-8.606	-8.606	0.000	0.000	0.000	0.000
47	A	47	LEU	0	-0.062	-0.008	35.325	0.295	0.295	0.000	0.000	0.000	0.000
48	A	48	SER	0	-0.010	-0.027	35.629	-0.159	-0.159	0.000	0.000	0.000	0.000
49	A	49	VAL	0	0.001	-0.005	34.472	0.056	0.056	0.000	0.000	0.000	0.000
50	A	50	LEU	0	0.006	-0.023	36.550	0.104	0.104	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.840	-0.898	39.964	-7.499	-7.499	0.000	0.000	0.000	0.000
52	A	52	LEU	0	-0.011	-0.002	34.559	0.118	0.118	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.020	-0.004	36.964	0.060	0.060	0.000	0.000	0.000	0.000
54	A	54	THR	0	-0.093	-0.075	40.046	0.200	0.200	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.853	0.924	41.591	7.851	7.851	0.000	0.000	0.000	0.000
56	A	56	MET	0	-0.080	-0.032	37.051	0.015	0.015	0.000	0.000	0.000	0.000
57	A	57	ASP	-1	-0.912	-0.952	42.398	-7.023	-7.023	0.000	0.000	0.000	0.000
58	A	58	PHE	0	-0.016	-0.010	38.852	0.052	0.052	0.000	0.000	0.000	0.000
59	A	59	GLN	0	0.010	0.008	43.300	0.090	0.090	0.000	0.000	0.000	0.000
60	A	60	MET	0	-0.064	-0.021	46.391	0.089	0.089	0.000	0.000	0.000	0.000
61	A	61	ALA	0	0.085	0.056	42.999	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.915	0.942	42.544	7.782	7.782	0.000	0.000	0.000	0.000
63	A	63	PRO	0	0.049	0.030	44.320	-0.038	-0.038	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.925	0.943	45.314	6.733	6.733	0.000	0.000	0.000	0.000
65	A	65	ILE	0	0.043	0.006	48.759	-0.045	-0.045	0.000	0.000	0.000	0.000
66	A	66	TYR	0	-0.003	0.012	46.377	0.072	0.072	0.000	0.000	0.000	0.000
67	A	67	THR	0	-0.071	-0.029	47.132	0.003	0.003	0.000	0.000	0.000	0.000
68	A	68	GLN	0	0.000	0.009	42.198	0.061	0.061	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.740	-0.865	38.967	-8.316	-8.316	0.000	0.000	0.000	0.000
70	A	70	GLN	0	-0.049	-0.033	34.732	-0.294	-0.294	0.000	0.000	0.000	0.000
71	A	71	MET	0	0.075	0.062	33.991	0.072	0.072	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.029	-0.009	30.522	-0.278	-0.278	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.058	0.043	26.710	0.065	0.065	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.000	0.007	26.257	0.029	0.029	0.000	0.000	0.000	0.000
75	A	75	GLY	0	0.034	0.013	23.113	-0.321	-0.321	0.000	0.000	0.000	0.000
76	A	76	GLY	0	0.013	0.001	21.220	-1.037	-1.037	0.000	0.000	0.000	0.000
77	A	77	PRO	0	-0.018	0.000	20.783	0.561	0.561	0.000	0.000	0.000	0.000
78	A	78	VAL	0	0.001	0.004	19.513	0.496	0.496	0.000	0.000	0.000	0.000
79	A	79	ASN	0	-0.005	-0.017	20.928	0.292	0.292	0.000	0.000	0.000	0.000
80	A	80	GLN	0	0.021	-0.015	24.400	0.550	0.550	0.000	0.000	0.000	0.000
81	A	81	ASP	-1	-0.935	-0.938	27.346	-10.147	-10.147	0.000	0.000	0.000	0.000
82	A	82	ARG	1	0.885	0.940	27.394	11.445	11.445	0.000	0.000	0.000	0.000
83	A	83	GLY	0	0.052	0.042	27.847	-0.296	-0.296	0.000	0.000	0.000	0.000
84	A	84	PHE	0	-0.044	-0.024	24.014	-0.026	-0.026	0.000	0.000	0.000	0.000
85	A	85	ILE	0	0.017	0.008	26.826	0.055	0.055	0.000	0.000	0.000	0.000
86	A	86	VAL	0	0.001	0.004	23.551	-0.267	-0.267	0.000	0.000	0.000	0.000
87	A	87	HIS	1	0.877	0.912	26.353	11.503	11.503	0.000	0.000	0.000	0.000
88	A	88	SER	0	0.058	0.045	27.242	-0.457	-0.457	0.000	0.000	0.000	0.000
89	A	89	LYS	1	0.849	0.914	27.232	11.599	11.599	0.000	0.000	0.000	0.000
90	A	90	THR	0	-0.040	-0.032	30.963	0.174	0.174	0.000	0.000	0.000	0.000
91	A	91	ASP	-1	-0.869	-0.919	34.691	-8.218	-8.218	0.000	0.000	0.000	0.000
92	A	92	HIS	0	-0.088	-0.054	34.585	-0.466	-0.466	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.907	-0.940	35.338	-8.414	-8.414	0.000	0.000	0.000	0.000
94	A	94	PHE	0	-0.071	-0.043	26.529	-0.479	-0.479	0.000	0.000	0.000	0.000
95	A	95	THR	0	-0.042	-0.019	32.540	0.201	0.201	0.000	0.000	0.000	0.000
96	A	96	HIS	0	-0.090	-0.054	29.914	-0.355	-0.355	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.001	0.017	27.553	-0.185	-0.185	0.000	0.000	0.000	0.000
98	A	98	TYR	0	-0.075	-0.035	17.526	0.248	0.248	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.888	0.938	21.147	13.384	13.384	0.000	0.000	0.000	0.000
100	A	100	VAL	0	0.008	0.021	18.319	-0.769	-0.769	0.000	0.000	0.000	0.000
101	A	101	THR	0	-0.012	-0.016	18.217	-0.840	-0.840	0.000	0.000	0.000	0.000
102	A	102	ASP	-1	-0.908	-0.937	20.295	-11.982	-11.982	0.000	0.000	0.000	0.000
103	A	103	ASP	-1	-0.752	-0.863	23.427	-11.326	-11.326	0.000	0.000	0.000	0.000
104	A	104	ILE	0	-0.042	-0.008	22.278	0.331	0.331	0.000	0.000	0.000	0.000
105	A	105	THR	0	0.006	-0.012	23.236	-0.365	-0.365	0.000	0.000	0.000	0.000
106	A	106	LEU	0	-0.005	0.010	21.333	0.222	0.222	0.000	0.000	0.000	0.000
107	A	107	THR	0	0.022	-0.004	24.904	-0.029	-0.029	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.039	-0.033	26.499	-0.018	-0.018	0.000	0.000	0.000	0.000
109	A	109	SER	0	0.025	0.010	29.232	0.336	0.336	0.000	0.000	0.000	0.000
110	A	110	GLY	0	0.029	0.016	31.587	0.094	0.094	0.000	0.000	0.000	0.000
111	A	111	ASP	-1	-0.751	-0.881	32.069	-9.679	-9.679	0.000	0.000	0.000	0.000
112	A	112	VAL	0	-0.012	0.000	31.538	0.075	0.075	0.000	0.000	0.000	0.000
113	A	113	LEU	0	-0.045	-0.027	34.428	0.122	0.122	0.000	0.000	0.000	0.000
114	A	114	ASP	-1	-0.958	-0.953	37.522	-7.925	-7.925	0.000	0.000	0.000	0.000
115	A	115	SER	0	0.000	-0.007	34.930	0.057	0.057	0.000	0.000	0.000	0.000
116	A	116	PHE	0	-0.034	-0.027	34.992	0.168	0.168	0.000	0.000	0.000	0.000
117	A	117	GLY	0	-0.005	-0.009	39.090	0.119	0.119	0.000	0.000	0.000	0.000
118	A	118	THR	0	0.003	0.014	40.799	0.323	0.323	0.000	0.000	0.000	0.000
119	A	119	GLN	0	-0.063	-0.053	42.106	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	120	THR	0	0.021	0.017	38.199	0.006	0.006	0.000	0.000	0.000	0.000
121	A	121	ALA	0	-0.001	0.011	37.280	-0.264	-0.264	0.000	0.000	0.000	0.000
122	A	122	PRO	0	-0.002	-0.014	32.885	0.054	0.054	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.882	-0.906	34.696	-9.074	-9.074	0.000	0.000	0.000	0.000
124	A	124	LYS	1	0.885	0.939	31.505	9.319	9.319	0.000	0.000	0.000	0.000
125	A	125	PHE	0	-0.006	-0.012	30.210	-0.196	-0.196	0.000	0.000	0.000	0.000
126	A	126	ILE	0	0.017	0.026	24.866	0.207	0.207	0.000	0.000	0.000	0.000
127	A	127	VAL	0	0.001	-0.009	28.554	-0.171	-0.171	0.000	0.000	0.000	0.000
128	A	128	CYS	0	-0.022	-0.008	25.120	-0.228	-0.228	0.000	0.000	0.000	0.000
129	A	129	LEU	0	0.025	0.014	27.106	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	130	GLY	0	0.032	0.027	24.844	-0.279	-0.279	0.000	0.000	0.000	0.000
131	A	131	CYS	0	-0.072	-0.048	19.368	-0.350	-0.350	0.000	0.000	0.000	0.000
132	A	132	SER	0	-0.003	-0.013	17.581	0.387	0.387	0.000	0.000	0.000	0.000
133	A	133	THR	0	-0.031	-0.023	15.029	-0.346	-0.346	0.000	0.000	0.000	0.000
134	A	134	TRP	0	0.039	0.019	10.988	0.672	0.672	0.000	0.000	0.000	0.000
135	A	135	LYS	1	0.951	0.971	11.328	18.895	18.895	0.000	0.000	0.000	0.000
136	A	136	PRO	0	0.068	0.025	8.518	-2.401	-2.401	0.000	0.000	0.000	0.000
138	A	138	GLN	0	-0.018	-0.004	5.481	-2.520	-2.520	0.000	0.000	0.000	0.000
139	A	139	LEU	0	0.050	0.023	8.150	-0.689	-0.689	0.000	0.000	0.000	0.000
141	A	141	GLN	0	-0.013	-0.004	5.618	-1.600	-1.600	0.000	0.000	0.000	0.000
142	A	142	GLU	-1	-0.871	-0.933	7.418	-23.082	-23.082	0.000	0.000	0.000	0.000
143	A	143	ILE	0	-0.013	-0.005	7.821	1.950	1.950	0.000	0.000	0.000	0.000
144	A	144	ALA	0	-0.034	-0.012	6.693	2.090	2.090	0.000	0.000	0.000	0.000
145	A	145	GLN	0	-0.096	-0.059	8.775	3.468	3.468	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.104	-0.049	11.737	2.685	2.685	0.000	0.000	0.000	0.000
147	A	147	TYR	0	0.023	0.021	13.291	1.734	1.734	0.000	0.000	0.000	0.000
148	A	148	TRP	0	-0.001	-0.010	12.349	1.111	1.111	0.000	0.000	0.000	0.000
149	A	149	LEU	0	0.030	0.024	12.862	-1.908	-1.908	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.028	-0.014	8.823	-0.001	-0.001	0.000	0.000	0.000	0.000
151	A	151	SER	0	0.031	0.012	12.953	0.639	0.639	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.900	-0.958	12.787	-24.273	-24.273	0.000	0.000	0.000	0.000
153	A	153	ALA	0	0.014	0.003	15.530	1.402	1.402	0.000	0.000	0.000	0.000
154	A	154	ASN	0	-0.019	-0.012	18.524	-0.296	-0.296	0.000	0.000	0.000	0.000
155	A	155	ASN	0	-0.027	-0.046	19.977	0.676	0.676	0.000	0.000	0.000	0.000
156	A	156	GLN	0	0.024	0.014	22.105	-0.231	-0.231	0.000	0.000	0.000	0.000
157	A	157	THR	0	-0.063	-0.045	21.810	0.459	0.459	0.000	0.000	0.000	0.000
158	A	158	LEU	0	-0.049	-0.015	19.437	-0.126	-0.126	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.048	-0.034	22.611	0.168	0.168	0.000	0.000	0.000	0.000
160	A	160	GLU	-1	-0.881	-0.922	26.157	-10.479	-10.479	0.000	0.000	0.000	0.000
161	A	161	THR	0	-0.036	-0.021	26.026	0.358	0.358	0.000	0.000	0.000	0.000
162	A	162	SER	0	0.001	-0.010	27.786	0.257	0.257	0.000	0.000	0.000	0.000
163	A	163	TYR	0	-0.112	-0.068	30.841	0.418	0.418	0.000	0.000	0.000	0.000
164	A	164	LEU	0	-0.026	-0.020	32.990	0.325	0.325	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.972	-0.978	34.320	-9.041	-9.041	0.000	0.000	0.000	0.000
166	A	166	ARG	1	0.764	0.836	29.402	10.232	10.232	0.000	0.000	0.000	0.000
167	A	167	TRP	0	0.065	0.045	30.139	0.023	0.023	0.000	0.000	0.000	0.000
168	A	168	VAL	0	-0.008	0.006	26.831	0.090	0.090	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.798	-0.897	25.292	-12.543	-12.543	0.000	0.000	0.000	0.000
170	A	170	ALA	0	-0.014	-0.015	21.312	-0.368	-0.368	0.000	0.000	0.000	0.000
171	A	171	ASN	0	0.029	0.002	21.551	-0.977	-0.977	0.000	0.000	0.000	0.000
172	A	172	GLU	-1	-0.840	-0.886	23.395	-10.941	-10.941	0.000	0.000	0.000	0.000
173	A	173	MET	0	-0.046	0.004	18.906	-0.145	-0.145	0.000	0.000	0.000	0.000
174	A	174	LEU	0	-0.005	-0.007	18.137	-0.203	-0.203	0.000	0.000	0.000	0.000
175	A	175	GLY	0	-0.036	-0.015	21.681	0.045	0.045	0.000	0.000	0.000	0.000
176	A	176	ILE	0	-0.084	-0.037	24.954	0.437	0.437	0.000	0.000	0.000	0.000
177	A	177	SER	0	-0.035	-0.006	21.100	-0.158	-0.158	0.000	0.000	0.000	0.000
178	A	178	GLY	0	0.046	0.004	23.030	0.302	0.302	0.000	0.000	0.000	0.000
179	A	179	ILE	0	-0.056	-0.035	21.875	-0.210	-0.210	0.000	0.000	0.000	0.000
180	A	180	LEU	0	-0.026	-0.022	16.842	-0.176	-0.176	0.000	0.000	0.000	0.000
181	A	181	ALA	0	0.106	0.064	18.004	-0.784	-0.784	0.000	0.000	0.000	0.000
182	A	182	PRO	0	-0.011	0.014	20.153	0.170	0.170	0.000	0.000	0.000	0.000
183	A	183	ALA	0	0.011	-0.001	22.247	0.349	0.349	0.000	0.000	0.000	0.000
184	A	184	GLY	0	0.009	0.003	24.304	0.414	0.414	0.000	0.000	0.000	0.000
185	A	185	ARG	1	0.755	0.863	23.725	12.929	12.929	0.000	0.000	0.000	0.000
186	A	186	ALA	0	-0.003	-0.003	25.027	-0.440	-0.440	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.070	-0.039	26.155	-0.171	-0.171	0.000	0.000	0.000	0.000
188	A	188	GLU	-2	-1.765	-1.853	26.432	-22.910	-22.910	0.000	0.000	0.000	0.000

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