FMO DATABASE

FMODB ID: J4GN9

Calculation Name: 1V1O-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1V1O

Chain ID: A

ChEMBL ID:

UniProt ID: Q9ZFS5

Base Structure: X-ray

Registration Date: 2025-10-03

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	196
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2274639.655206
FMO2-HF: Nuclear repulsion	2197145.369894
FMO2-HF: Total energy	-77494.285313
FMO2-MP2: Total energy	-77725.391468

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:18:ARG)

Summations of interaction energy for fragment #1(A:18:ARG)

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.
-136.91	-124.631	13.196	-9.335	-16.141	-0.106

Interaction energy analysis for fragmet #1(A:18:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.754 / q_NPA : 1.898

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	20	GLN	0	0.051	0.029	3.859	-2.605	-0.772	-0.016	-0.750	-1.068	-0.002
35	A	52	SER	0	-0.064	-0.023	3.244	-11.116	-9.639	0.034	-0.816	-0.695	-0.007
50	A	67	PHE	0	-0.035	-0.033	2.762	-8.773	-6.496	1.759	-1.267	-2.768	-0.014
52	A	69	LEU	0	-0.042	-0.044	2.423	-5.901	-5.533	1.820	-0.522	-1.666	-0.004
73	A	90	GLU	-1	-0.835	-0.894	2.283	-88.551	-88.095	1.907	-0.815	-1.547	-0.009
74	A	91	LEU	0	-0.051	-0.035	1.895	-18.314	-18.784	5.013	-1.888	-2.655	-0.024
82	A	99	SER	0	-0.034	-0.022	4.073	-2.208	-2.088	0.000	-0.027	-0.093	0.000
84	A	101	VAL	0	-0.026	-0.013	2.416	-6.344	-5.531	0.847	-0.387	-1.274	-0.004
171	A	188	LYS	1	0.810	0.912	4.682	80.934	81.008	-0.001	-0.003	-0.071	0.000
174	A	191	PHE	0	0.031	-0.018	2.717	-14.486	-9.272	1.834	-2.845	-4.203	-0.042
175	A	192	GLU	-1	-0.893	-0.950	4.396	-74.734	-74.617	-0.001	-0.015	-0.101	0.000
4	A	21	HIS	0	-0.042	-0.034	5.532	1.674	1.674	0.000	0.000	0.000	0.000
5	A	22	LEU	0	-0.062	-0.032	6.924	-3.324	-3.324	0.000	0.000	0.000	0.000
6	A	23	HIS	0	0.081	0.036	10.510	4.464	4.464	0.000	0.000	0.000	0.000
7	A	24	ASP	-1	-0.787	-0.886	13.435	-29.827	-29.827	0.000	0.000	0.000	0.000
8	A	25	ILE	0	0.022	0.020	14.435	-1.961	-1.961	0.000	0.000	0.000	0.000
9	A	26	ARG	1	0.887	0.920	15.929	30.001	30.001	0.000	0.000	0.000	0.000
10	A	27	ASP	-1	-0.898	-0.945	10.326	-45.183	-45.183	0.000	0.000	0.000	0.000
11	A	28	LEU	0	-0.039	-0.007	11.478	-2.301	-2.301	0.000	0.000	0.000	0.000
12	A	29	HIS	0	-0.018	-0.012	13.325	-0.215	-0.215	0.000	0.000	0.000	0.000
13	A	30	ARG	1	0.900	0.963	10.614	40.563	40.563	0.000	0.000	0.000	0.000
14	A	31	TYR	0	-0.045	-0.049	6.321	1.527	1.527	0.000	0.000	0.000	0.000
15	A	32	TYR	0	-0.010	-0.031	10.898	-0.783	-0.783	0.000	0.000	0.000	0.000
16	A	33	SER	0	0.005	0.007	13.773	2.518	2.518	0.000	0.000	0.000	0.000
17	A	34	SER	0	-0.095	-0.046	11.859	0.661	0.661	0.000	0.000	0.000	0.000
18	A	35	GLU	-1	-0.888	-0.952	14.194	-29.901	-29.901	0.000	0.000	0.000	0.000
19	A	36	SER	0	-0.075	-0.030	13.783	-2.476	-2.476	0.000	0.000	0.000	0.000
20	A	37	PHE	0	0.004	0.004	13.982	1.682	1.682	0.000	0.000	0.000	0.000
21	A	38	GLU	-1	-0.811	-0.879	15.584	-30.707	-30.707	0.000	0.000	0.000	0.000
22	A	39	TYR	0	-0.013	-0.011	14.439	1.997	1.997	0.000	0.000	0.000	0.000
23	A	40	SER	0	0.051	0.007	18.744	-0.150	-0.150	0.000	0.000	0.000	0.000
24	A	41	ASN	0	-0.049	-0.024	21.535	0.200	0.200	0.000	0.000	0.000	0.000
25	A	42	VAL	0	0.018	0.030	16.079	0.338	0.338	0.000	0.000	0.000	0.000
26	A	43	SER	0	-0.008	-0.019	19.248	0.430	0.430	0.000	0.000	0.000	0.000
27	A	44	GLY	0	-0.011	-0.004	16.920	-0.353	-0.353	0.000	0.000	0.000	0.000
28	A	45	LYS	1	0.898	0.951	16.262	33.598	33.598	0.000	0.000	0.000	0.000
29	A	46	VAL	0	0.053	0.030	13.090	-2.216	-2.216	0.000	0.000	0.000	0.000
30	A	47	GLU	-1	-0.862	-0.911	11.798	-37.198	-37.198	0.000	0.000	0.000	0.000
31	A	48	ASN	0	0.005	-0.005	9.559	-4.044	-4.044	0.000	0.000	0.000	0.000
32	A	49	TYR	0	-0.010	-0.017	5.038	3.579	3.579	0.000	0.000	0.000	0.000
33	A	50	ASN	0	-0.005	-0.005	5.021	-3.432	-3.432	0.000	0.000	0.000	0.000
34	A	51	GLY	0	0.050	0.034	5.914	-4.669	-4.669	0.000	0.000	0.000	0.000
36	A	53	ASN	0	0.045	0.023	5.516	3.687	3.687	0.000	0.000	0.000	0.000
37	A	54	VAL	0	-0.034	-0.025	6.172	-6.515	-6.515	0.000	0.000	0.000	0.000
38	A	55	VAL	0	0.034	0.023	8.750	4.898	4.898	0.000	0.000	0.000	0.000
39	A	56	ARG	1	0.805	0.891	9.315	47.644	47.644	0.000	0.000	0.000	0.000
40	A	57	PHE	0	0.031	0.014	12.242	2.556	2.556	0.000	0.000	0.000	0.000
41	A	58	ASN	0	0.026	-0.005	14.994	-1.887	-1.887	0.000	0.000	0.000	0.000
42	A	59	PRO	0	0.002	0.019	16.011	1.535	1.535	0.000	0.000	0.000	0.000
43	A	60	LYS	1	0.850	0.923	19.170	26.158	26.158	0.000	0.000	0.000	0.000
44	A	61	ASP	-1	-0.817	-0.898	19.752	-25.552	-25.552	0.000	0.000	0.000	0.000
45	A	62	GLN	0	-0.015	0.000	13.471	-0.727	-0.727	0.000	0.000	0.000	0.000
46	A	63	ASN	0	0.001	0.010	14.252	0.574	0.574	0.000	0.000	0.000	0.000
47	A	64	HIS	0	0.009	-0.007	11.221	-2.970	-2.970	0.000	0.000	0.000	0.000
48	A	65	GLN	0	-0.031	-0.019	6.656	7.679	7.679	0.000	0.000	0.000	0.000
49	A	66	LEU	0	0.031	0.027	6.787	-7.934	-7.934	0.000	0.000	0.000	0.000
51	A	68	LEU	0	0.003	0.007	6.389	1.381	1.381	0.000	0.000	0.000	0.000
53	A	70	GLY	0	0.045	0.040	6.541	1.607	1.607	0.000	0.000	0.000	0.000
54	A	71	LYS	1	0.869	0.909	9.464	34.647	34.647	0.000	0.000	0.000	0.000
55	A	72	ASP	-1	-0.776	-0.908	9.831	-51.149	-51.149	0.000	0.000	0.000	0.000
56	A	73	LYS	1	0.903	0.961	7.797	52.796	52.796	0.000	0.000	0.000	0.000
57	A	74	GLU	-1	-0.842	-0.898	11.331	-30.082	-30.082	0.000	0.000	0.000	0.000
58	A	75	GLN	0	-0.020	-0.009	14.892	1.534	1.534	0.000	0.000	0.000	0.000
59	A	76	TYR	0	-0.024	-0.026	14.281	2.249	2.249	0.000	0.000	0.000	0.000
60	A	77	LYS	1	0.851	0.921	14.845	28.253	28.253	0.000	0.000	0.000	0.000
61	A	78	GLU	-1	-0.895	-0.949	15.865	-27.976	-27.976	0.000	0.000	0.000	0.000
62	A	79	GLY	0	-0.053	-0.013	16.032	0.749	0.749	0.000	0.000	0.000	0.000
63	A	80	LEU	0	-0.045	-0.018	14.713	0.207	0.207	0.000	0.000	0.000	0.000
64	A	81	GLN	0	-0.022	-0.030	18.385	0.902	0.902	0.000	0.000	0.000	0.000
65	A	82	GLY	0	0.028	0.015	20.843	1.448	1.448	0.000	0.000	0.000	0.000
66	A	83	GLN	0	0.041	0.019	18.230	0.753	0.753	0.000	0.000	0.000	0.000
67	A	84	ASN	0	-0.003	0.001	19.066	0.018	0.018	0.000	0.000	0.000	0.000
68	A	85	VAL	0	-0.023	-0.015	12.640	-1.195	-1.195	0.000	0.000	0.000	0.000
69	A	86	PHE	0	0.031	0.026	12.856	0.665	0.665	0.000	0.000	0.000	0.000
70	A	87	VAL	0	-0.037	-0.032	10.652	-3.917	-3.917	0.000	0.000	0.000	0.000
71	A	88	VAL	0	0.061	0.029	8.696	2.462	2.462	0.000	0.000	0.000	0.000
72	A	89	GLN	0	-0.012	-0.004	7.815	-5.741	-5.741	0.000	0.000	0.000	0.000
75	A	92	ILE	0	0.025	0.028	5.539	2.304	2.304	0.000	0.000	0.000	0.000
76	A	93	ASP	-1	-0.810	-0.897	6.417	-60.955	-60.955	0.000	0.000	0.000	0.000
77	A	94	PRO	0	0.048	-0.002	7.543	4.608	4.608	0.000	0.000	0.000	0.000
78	A	95	ASN	0	-0.063	-0.014	10.669	1.970	1.970	0.000	0.000	0.000	0.000
79	A	96	GLY	0	0.041	0.023	11.566	2.274	2.274	0.000	0.000	0.000	0.000
80	A	97	ARG	1	0.788	0.878	9.668	52.389	52.389	0.000	0.000	0.000	0.000
81	A	98	LEU	0	0.026	0.025	8.488	-6.247	-6.247	0.000	0.000	0.000	0.000
83	A	100	THR	0	0.053	0.025	5.812	-1.123	-1.123	0.000	0.000	0.000	0.000
85	A	102	GLY	0	0.087	0.049	5.605	4.179	4.179	0.000	0.000	0.000	0.000
86	A	103	GLY	0	0.017	0.001	9.144	0.647	0.647	0.000	0.000	0.000	0.000
87	A	104	VAL	0	-0.072	-0.023	12.145	2.366	2.366	0.000	0.000	0.000	0.000
88	A	105	THR	0	-0.020	-0.008	14.755	1.162	1.162	0.000	0.000	0.000	0.000
89	A	106	LYS	1	0.879	0.937	18.487	23.726	23.726	0.000	0.000	0.000	0.000
90	A	107	LYS	1	0.871	0.924	21.783	23.977	23.977	0.000	0.000	0.000	0.000
91	A	108	ASN	0	-0.029	-0.027	23.980	0.479	0.479	0.000	0.000	0.000	0.000
92	A	109	ASN	0	0.001	0.009	21.244	1.582	1.582	0.000	0.000	0.000	0.000
93	A	110	LYS	1	0.921	0.971	25.129	19.077	19.077	0.000	0.000	0.000	0.000
94	A	111	THR	0	0.053	0.026	27.542	-0.235	-0.235	0.000	0.000	0.000	0.000
95	A	112	SER	0	-0.111	-0.079	28.151	1.233	1.233	0.000	0.000	0.000	0.000
96	A	113	GLU	-1	-0.810	-0.882	28.557	-20.823	-20.823	0.000	0.000	0.000	0.000
97	A	114	THR	0	-0.074	-0.043	27.658	0.428	0.428	0.000	0.000	0.000	0.000
98	A	115	ASN	0	0.037	0.046	28.089	-0.888	-0.888	0.000	0.000	0.000	0.000
99	A	116	THR	0	0.003	0.004	25.855	0.579	0.579	0.000	0.000	0.000	0.000
100	A	117	PRO	0	0.024	0.002	28.613	-0.346	-0.346	0.000	0.000	0.000	0.000
101	A	118	LEU	0	-0.017	0.000	24.872	-0.733	-0.733	0.000	0.000	0.000	0.000
102	A	119	PHE	0	0.003	-0.001	28.350	0.560	0.560	0.000	0.000	0.000	0.000
103	A	120	VAL	0	-0.012	-0.003	26.307	-1.045	-1.045	0.000	0.000	0.000	0.000
104	A	121	ASN	0	-0.027	-0.013	28.361	1.344	1.344	0.000	0.000	0.000	0.000
105	A	122	LYS	1	0.874	0.930	27.385	20.169	20.169	0.000	0.000	0.000	0.000
106	A	123	VAL	0	0.031	0.028	29.327	0.624	0.624	0.000	0.000	0.000	0.000
107	A	124	ASN	0	-0.017	-0.017	29.744	-1.216	-1.216	0.000	0.000	0.000	0.000
108	A	125	GLY	0	0.021	0.014	32.020	0.545	0.545	0.000	0.000	0.000	0.000
109	A	126	GLU	-1	-0.965	-0.984	34.175	-15.464	-15.464	0.000	0.000	0.000	0.000
110	A	127	ASP	-1	-0.945	-0.948	35.234	-16.219	-16.219	0.000	0.000	0.000	0.000
111	A	128	LEU	0	-0.048	-0.046	32.999	-0.664	-0.664	0.000	0.000	0.000	0.000
112	A	129	ASP	-1	-0.943	-0.955	32.489	-17.738	-17.738	0.000	0.000	0.000	0.000
113	A	130	ALA	0	0.007	-0.005	32.170	-0.727	-0.727	0.000	0.000	0.000	0.000
114	A	131	SER	0	-0.026	-0.011	31.312	0.409	0.409	0.000	0.000	0.000	0.000
115	A	132	ILE	0	-0.024	-0.025	32.173	-0.366	-0.366	0.000	0.000	0.000	0.000
116	A	133	ASP	-1	-0.754	-0.842	28.328	-20.850	-20.850	0.000	0.000	0.000	0.000
117	A	134	SER	0	-0.077	-0.056	29.699	0.195	0.195	0.000	0.000	0.000	0.000
118	A	135	PHE	0	0.012	0.009	20.457	-0.658	-0.658	0.000	0.000	0.000	0.000
119	A	136	LEU	0	-0.004	0.006	25.391	0.483	0.483	0.000	0.000	0.000	0.000
120	A	137	ILE	0	-0.027	-0.013	22.820	-1.164	-1.164	0.000	0.000	0.000	0.000
121	A	138	GLN	0	-0.005	-0.026	24.225	0.178	0.178	0.000	0.000	0.000	0.000
122	A	139	LYS	1	0.823	0.887	19.179	29.396	29.396	0.000	0.000	0.000	0.000
123	A	140	GLU	-1	-0.876	-0.949	25.227	-20.955	-20.955	0.000	0.000	0.000	0.000
124	A	141	GLU	-1	-0.805	-0.893	20.846	-26.887	-26.887	0.000	0.000	0.000	0.000
125	A	142	ILE	0	0.048	0.026	18.495	-0.178	-0.178	0.000	0.000	0.000	0.000
126	A	143	SER	0	0.037	0.024	14.124	-0.941	-0.941	0.000	0.000	0.000	0.000
127	A	144	LEU	0	0.018	-0.007	13.837	0.702	0.702	0.000	0.000	0.000	0.000
128	A	145	LYS	1	0.859	0.925	7.163	60.843	60.843	0.000	0.000	0.000	0.000
129	A	146	GLU	-1	-0.798	-0.867	12.254	-30.966	-30.966	0.000	0.000	0.000	0.000
130	A	147	LEU	0	0.003	0.004	15.266	1.132	1.132	0.000	0.000	0.000	0.000
131	A	148	ASP	-1	-0.752	-0.849	12.737	-40.413	-40.413	0.000	0.000	0.000	0.000
132	A	149	PHE	0	-0.010	-0.007	11.350	0.567	0.567	0.000	0.000	0.000	0.000
133	A	150	LYS	1	0.842	0.898	14.723	30.716	30.716	0.000	0.000	0.000	0.000
134	A	151	ILE	0	0.004	0.014	18.329	1.333	1.333	0.000	0.000	0.000	0.000
135	A	152	ARG	1	0.790	0.858	14.299	39.389	39.389	0.000	0.000	0.000	0.000
136	A	153	GLN	0	-0.040	-0.020	16.267	1.916	1.916	0.000	0.000	0.000	0.000
137	A	154	GLN	0	-0.052	-0.032	18.753	0.419	0.419	0.000	0.000	0.000	0.000
138	A	155	LEU	0	0.011	-0.003	20.321	1.045	1.045	0.000	0.000	0.000	0.000
139	A	156	VAL	0	-0.048	-0.022	17.726	0.881	0.881	0.000	0.000	0.000	0.000
140	A	157	ASN	0	-0.039	-0.021	21.143	0.675	0.675	0.000	0.000	0.000	0.000
141	A	158	ASN	0	-0.055	-0.020	23.608	1.301	1.301	0.000	0.000	0.000	0.000
142	A	159	TYR	0	0.021	-0.010	25.077	0.651	0.651	0.000	0.000	0.000	0.000
143	A	160	GLY	0	-0.066	-0.026	24.469	0.425	0.425	0.000	0.000	0.000	0.000
144	A	161	LEU	0	0.008	-0.010	18.651	0.276	0.276	0.000	0.000	0.000	0.000
145	A	162	TYR	0	-0.058	-0.056	15.637	-0.741	-0.741	0.000	0.000	0.000	0.000
146	A	163	LYS	1	0.953	0.983	19.635	22.270	22.270	0.000	0.000	0.000	0.000
147	A	164	GLY	0	0.016	0.021	22.294	0.505	0.505	0.000	0.000	0.000	0.000
148	A	165	THR	0	0.086	0.029	23.726	-0.841	-0.841	0.000	0.000	0.000	0.000
149	A	166	SER	0	-0.032	-0.002	23.303	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	167	LYS	1	0.883	0.954	16.717	32.233	32.233	0.000	0.000	0.000	0.000
151	A	168	TYR	0	0.074	0.027	19.419	-1.508	-1.508	0.000	0.000	0.000	0.000
152	A	169	GLY	0	0.091	0.038	21.583	1.105	1.105	0.000	0.000	0.000	0.000
153	A	170	LYS	1	0.824	0.901	20.802	25.340	25.340	0.000	0.000	0.000	0.000
154	A	171	ILE	0	0.034	0.024	17.876	1.114	1.114	0.000	0.000	0.000	0.000
155	A	172	ILE	0	-0.041	-0.019	21.045	-0.844	-0.844	0.000	0.000	0.000	0.000
156	A	173	ILE	0	0.035	0.013	19.841	0.553	0.553	0.000	0.000	0.000	0.000
157	A	174	ASN	0	-0.042	-0.027	23.792	-0.430	-0.430	0.000	0.000	0.000	0.000
158	A	175	LEU	0	0.027	0.000	22.122	-0.085	-0.085	0.000	0.000	0.000	0.000
159	A	176	LYS	1	0.849	0.899	25.965	20.033	20.033	0.000	0.000	0.000	0.000
160	A	177	ASP	-1	-0.807	-0.857	29.418	-17.858	-17.858	0.000	0.000	0.000	0.000
161	A	178	GLU	-1	-0.847	-0.894	28.214	-19.528	-19.528	0.000	0.000	0.000	0.000
162	A	179	ASN	0	-0.067	-0.050	23.496	-0.585	-0.585	0.000	0.000	0.000	0.000
163	A	180	LYS	1	0.908	0.960	23.482	24.048	24.048	0.000	0.000	0.000	0.000
164	A	181	VAL	0	-0.011	-0.008	18.306	-0.975	-0.975	0.000	0.000	0.000	0.000
165	A	182	GLU	-1	-0.798	-0.871	19.942	-25.597	-25.597	0.000	0.000	0.000	0.000
166	A	183	ILE	0	-0.031	-0.021	14.908	-2.131	-2.131	0.000	0.000	0.000	0.000
167	A	184	ASP	-1	-0.857	-0.923	16.412	-29.727	-29.727	0.000	0.000	0.000	0.000
168	A	185	LEU	0	0.008	0.010	16.187	-2.075	-2.075	0.000	0.000	0.000	0.000
169	A	186	GLY	0	0.034	0.026	16.705	-0.614	-0.614	0.000	0.000	0.000	0.000
170	A	187	ASP	-1	-0.787	-0.881	11.370	-50.291	-50.291	0.000	0.000	0.000	0.000
172	A	189	LEU	0	-0.018	0.006	10.127	-0.184	-0.184	0.000	0.000	0.000	0.000
173	A	190	GLN	0	0.021	0.000	8.103	-3.099	-3.099	0.000	0.000	0.000	0.000
176	A	193	ARG	1	0.876	0.931	7.408	42.808	42.808	0.000	0.000	0.000	0.000
177	A	194	MET	0	-0.027	0.005	6.609	1.506	1.506	0.000	0.000	0.000	0.000
178	A	195	GLY	0	0.010	0.004	9.718	1.704	1.704	0.000	0.000	0.000	0.000
179	A	196	ASP	-1	-0.889	-0.912	11.295	-33.249	-33.249	0.000	0.000	0.000	0.000
180	A	197	VAL	0	-0.031	-0.017	14.461	-0.557	-0.557	0.000	0.000	0.000	0.000
181	A	198	LEU	0	-0.013	-0.001	17.637	0.912	0.912	0.000	0.000	0.000	0.000
182	A	199	ASN	0	0.012	0.000	20.808	-0.156	-0.156	0.000	0.000	0.000	0.000
183	A	200	SER	0	0.018	-0.023	24.050	-0.023	-0.023	0.000	0.000	0.000	0.000
184	A	201	LYS	1	0.834	0.920	25.226	21.467	21.467	0.000	0.000	0.000	0.000
185	A	202	ASP	-1	-0.843	-0.909	26.559	-20.360	-20.360	0.000	0.000	0.000	0.000
186	A	203	ILE	0	-0.063	-0.030	22.517	-0.095	-0.095	0.000	0.000	0.000	0.000
187	A	204	ARG	1	0.835	0.900	26.652	18.593	18.593	0.000	0.000	0.000	0.000
188	A	205	GLY	0	0.023	0.024	27.871	0.776	0.776	0.000	0.000	0.000	0.000
189	A	206	ILE	0	-0.064	-0.030	22.778	-0.793	-0.793	0.000	0.000	0.000	0.000
190	A	207	SER	0	-0.002	0.003	25.978	0.720	0.720	0.000	0.000	0.000	0.000
191	A	208	VAL	0	0.016	-0.001	23.053	-0.947	-0.947	0.000	0.000	0.000	0.000
192	A	209	THR	0	-0.006	0.003	24.951	1.282	1.282	0.000	0.000	0.000	0.000
193	A	210	ILE	0	-0.011	-0.007	23.132	-1.054	-1.054	0.000	0.000	0.000	0.000
194	A	211	ASN	0	-0.026	-0.026	24.906	1.439	1.439	0.000	0.000	0.000	0.000
195	A	212	GLN	0	-0.077	-0.043	25.794	-0.352	-0.352	0.000	0.000	0.000	0.000
196	A	213	ILE	-1	-0.911	-0.941	24.988	-23.115	-23.115	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:18:ARG)