FMO DATABASE

FMODB ID: VNQJ1

Calculation Name: 3JCI-A-Other547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3JCI

Chain ID: A

ChEMBL ID:

UniProt ID: Q8B980

Base Structure: ElectronMicroscopy

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	190
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2092331.19281
FMO2-HF: Nuclear repulsion	2016025.7552
FMO2-HF: Total energy	-76305.43761
FMO2-MP2: Total energy	-76530.829074

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:42:ASN)

Summations of interaction energy for fragment #1(A:42:ASN)

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.
79.752	84.7	3.618	-3.292	-5.273	0.025

Interaction energy analysis for fragmet #1(A:42:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.899 / q_NPA : 0.926

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	44	ILE	0	-0.072	-0.023	2.306	0.943	5.745	3.612	-3.217	-5.196	0.024
4	A	45	PHE	0	0.058	0.036	4.025	-6.113	-5.967	0.006	-0.075	-0.077	0.001
5	A	46	ASN	0	-0.052	-0.027	6.020	4.821	4.821	0.000	0.000	0.000	0.000
6	A	47	THR	0	0.041	0.026	8.752	0.267	0.267	0.000	0.000	0.000	0.000
7	A	48	ARG	1	0.950	0.971	12.384	15.474	15.474	0.000	0.000	0.000	0.000
8	A	49	LEU	0	0.003	0.019	16.034	0.051	0.051	0.000	0.000	0.000	0.000
9	A	50	SER	0	-0.010	-0.026	18.847	0.137	0.137	0.000	0.000	0.000	0.000
10	A	51	ARG	1	0.908	0.979	22.553	10.730	10.730	0.000	0.000	0.000	0.000
11	A	52	THR	0	-0.052	-0.060	26.039	0.040	0.040	0.000	0.000	0.000	0.000
12	A	53	PHE	0	0.018	0.023	29.550	-0.055	-0.055	0.000	0.000	0.000	0.000
13	A	54	GLY	0	0.050	0.034	32.829	0.003	0.003	0.000	0.000	0.000	0.000
14	A	55	TYR	0	-0.057	-0.026	36.099	-0.033	-0.033	0.000	0.000	0.000	0.000
15	A	56	THR	0	0.005	-0.027	37.870	0.011	0.011	0.000	0.000	0.000	0.000
16	A	57	VAL	0	-0.058	-0.015	41.216	0.026	0.026	0.000	0.000	0.000	0.000
17	A	58	LYS	1	0.942	0.963	43.506	6.814	6.814	0.000	0.000	0.000	0.000
18	A	59	ALA	0	0.011	0.020	47.042	0.022	0.022	0.000	0.000	0.000	0.000
19	A	60	THR	0	-0.075	-0.043	49.648	0.045	0.045	0.000	0.000	0.000	0.000
20	A	61	THR	0	-0.006	-0.023	52.416	0.018	0.018	0.000	0.000	0.000	0.000
21	A	62	VAL	0	0.012	0.014	53.386	0.116	0.116	0.000	0.000	0.000	0.000
22	A	63	ARG	1	0.895	0.946	55.020	5.380	5.380	0.000	0.000	0.000	0.000
23	A	64	THR	0	0.016	0.011	54.661	0.008	0.008	0.000	0.000	0.000	0.000
24	A	65	PRO	0	0.024	0.010	50.066	-0.026	-0.026	0.000	0.000	0.000	0.000
25	A	66	SER	0	-0.023	-0.015	49.162	0.084	0.084	0.000	0.000	0.000	0.000
26	A	67	TRP	0	-0.050	-0.030	43.047	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	68	ALA	0	0.013	0.027	43.261	0.051	0.051	0.000	0.000	0.000	0.000
28	A	69	VAL	0	-0.048	-0.022	40.057	-0.190	-0.190	0.000	0.000	0.000	0.000
29	A	70	ASP	-1	-0.771	-0.894	37.310	-7.934	-7.934	0.000	0.000	0.000	0.000
30	A	71	MET	0	-0.026	-0.001	33.973	-0.119	-0.119	0.000	0.000	0.000	0.000
31	A	72	MET	0	-0.055	-0.018	29.687	-0.188	-0.188	0.000	0.000	0.000	0.000
32	A	73	ARG	1	0.846	0.891	28.219	8.968	8.968	0.000	0.000	0.000	0.000
33	A	74	PHE	0	-0.023	-0.027	23.888	0.004	0.004	0.000	0.000	0.000	0.000
34	A	75	ASN	0	0.046	0.014	23.960	-0.863	-0.863	0.000	0.000	0.000	0.000
35	A	76	ILE	0	0.000	-0.012	17.141	-0.054	-0.054	0.000	0.000	0.000	0.000
36	A	77	ASN	0	0.035	0.009	21.646	-0.767	-0.767	0.000	0.000	0.000	0.000
37	A	78	ASP	-1	-0.860	-0.909	24.054	-10.873	-10.873	0.000	0.000	0.000	0.000
38	A	79	PHE	0	-0.082	-0.060	20.750	0.122	0.122	0.000	0.000	0.000	0.000
39	A	80	VAL	0	-0.044	-0.019	18.055	-0.629	-0.629	0.000	0.000	0.000	0.000
40	A	81	PRO	0	0.038	0.033	21.228	0.316	0.316	0.000	0.000	0.000	0.000
41	A	82	PRO	0	0.034	0.025	22.473	-0.793	-0.793	0.000	0.000	0.000	0.000
42	A	83	GLY	0	-0.011	-0.008	21.818	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	84	GLY	0	0.016	0.006	22.532	0.722	0.722	0.000	0.000	0.000	0.000
44	A	85	GLY	0	0.028	0.019	22.723	-0.550	-0.550	0.000	0.000	0.000	0.000
45	A	86	THR	0	0.003	-0.011	20.398	0.120	0.120	0.000	0.000	0.000	0.000
46	A	87	ASN	0	-0.034	-0.012	17.124	-1.077	-1.077	0.000	0.000	0.000	0.000
47	A	88	LYS	1	0.993	0.982	19.658	13.769	13.769	0.000	0.000	0.000	0.000
48	A	89	ILE	0	-0.013	0.005	18.559	0.701	0.701	0.000	0.000	0.000	0.000
49	A	90	SER	0	0.000	-0.014	18.774	-0.851	-0.851	0.000	0.000	0.000	0.000
50	A	91	ILE	0	-0.017	-0.003	13.986	-0.767	-0.767	0.000	0.000	0.000	0.000
51	A	92	PRO	0	0.013	0.018	12.359	0.260	0.260	0.000	0.000	0.000	0.000
52	A	93	PHE	0	-0.018	-0.028	7.565	-3.064	-3.064	0.000	0.000	0.000	0.000
53	A	94	GLU	-1	-0.843	-0.895	11.873	-17.529	-17.529	0.000	0.000	0.000	0.000
54	A	95	TYR	0	-0.035	-0.017	10.166	2.085	2.085	0.000	0.000	0.000	0.000
55	A	96	TYR	0	0.015	-0.006	11.288	-1.549	-1.549	0.000	0.000	0.000	0.000
56	A	97	ARG	1	0.825	0.913	9.289	21.394	21.394	0.000	0.000	0.000	0.000
57	A	98	ILE	0	0.061	0.033	13.192	-0.971	-0.971	0.000	0.000	0.000	0.000
58	A	99	ARG	1	0.766	0.898	9.672	20.839	20.839	0.000	0.000	0.000	0.000
59	A	100	LYS	1	0.811	0.892	14.733	14.093	14.093	0.000	0.000	0.000	0.000
60	A	101	VAL	0	0.032	0.026	17.808	-0.488	-0.488	0.000	0.000	0.000	0.000
61	A	102	LYS	1	0.838	0.919	20.870	11.721	11.721	0.000	0.000	0.000	0.000
62	A	103	VAL	0	0.022	0.024	23.200	-0.158	-0.158	0.000	0.000	0.000	0.000
63	A	104	GLU	-1	-0.852	-0.932	25.344	-11.377	-11.377	0.000	0.000	0.000	0.000
64	A	105	PHE	0	0.045	0.018	28.968	-0.026	-0.026	0.000	0.000	0.000	0.000
65	A	106	TRP	0	0.006	-0.008	28.625	0.119	0.119	0.000	0.000	0.000	0.000
66	A	107	PRO	0	-0.003	0.011	34.276	0.008	0.008	0.000	0.000	0.000	0.000
67	A	108	CYS	0	-0.026	-0.014	38.097	-0.099	-0.099	0.000	0.000	0.000	0.000
68	A	109	SER	0	0.007	0.010	40.588	0.156	0.156	0.000	0.000	0.000	0.000
69	A	110	PRO	0	0.024	0.024	42.571	-0.119	-0.119	0.000	0.000	0.000	0.000
70	A	111	ILE	0	0.027	-0.014	42.936	0.064	0.064	0.000	0.000	0.000	0.000
71	A	112	THR	0	-0.025	-0.009	45.381	0.040	0.040	0.000	0.000	0.000	0.000
72	A	113	GLN	0	-0.040	-0.015	46.452	0.067	0.067	0.000	0.000	0.000	0.000
73	A	114	GLY	0	0.005	-0.005	48.414	-0.051	-0.051	0.000	0.000	0.000	0.000
74	A	115	ASP	-1	-0.871	-0.935	50.133	-6.013	-6.013	0.000	0.000	0.000	0.000
75	A	116	ARG	1	0.930	0.980	45.686	6.340	6.340	0.000	0.000	0.000	0.000
76	A	117	GLY	0	0.100	0.062	46.106	0.112	0.112	0.000	0.000	0.000	0.000
77	A	118	VAL	0	-0.101	-0.070	41.952	-0.158	-0.158	0.000	0.000	0.000	0.000
78	A	119	GLY	0	0.092	0.065	40.569	0.095	0.095	0.000	0.000	0.000	0.000
79	A	120	SER	0	-0.077	-0.082	37.859	-0.121	-0.121	0.000	0.000	0.000	0.000
80	A	121	THR	0	0.008	-0.002	31.806	0.021	0.021	0.000	0.000	0.000	0.000
81	A	122	ALA	0	-0.019	-0.010	32.784	-0.085	-0.085	0.000	0.000	0.000	0.000
82	A	123	VAL	0	-0.042	-0.022	26.520	-0.158	-0.158	0.000	0.000	0.000	0.000
83	A	124	ILE	0	0.010	0.020	29.426	0.188	0.188	0.000	0.000	0.000	0.000
84	A	125	LEU	0	-0.073	-0.052	25.047	-0.376	-0.376	0.000	0.000	0.000	0.000
85	A	126	ASP	-1	-0.839	-0.938	27.479	-9.288	-9.288	0.000	0.000	0.000	0.000
86	A	127	ASP	-1	-0.764	-0.855	30.308	-9.158	-9.158	0.000	0.000	0.000	0.000
87	A	128	ASN	0	0.029	0.038	31.868	0.323	0.323	0.000	0.000	0.000	0.000
88	A	129	PHE	0	-0.064	-0.046	30.689	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	130	VAL	0	-0.003	0.003	36.138	0.185	0.185	0.000	0.000	0.000	0.000
90	A	131	THR	0	0.003	-0.008	39.290	-0.149	-0.149	0.000	0.000	0.000	0.000
91	A	132	LYS	1	0.856	0.929	39.112	7.728	7.728	0.000	0.000	0.000	0.000
92	A	133	ALA	0	0.010	0.005	41.734	0.162	0.162	0.000	0.000	0.000	0.000
93	A	134	THR	0	-0.005	-0.008	44.242	-0.101	-0.101	0.000	0.000	0.000	0.000
94	A	135	ALA	0	0.042	0.017	46.642	-0.019	-0.019	0.000	0.000	0.000	0.000
95	A	136	LEU	0	-0.023	0.013	44.956	0.096	0.096	0.000	0.000	0.000	0.000
96	A	137	THR	0	0.021	-0.013	48.172	-0.054	-0.054	0.000	0.000	0.000	0.000
97	A	138	TYR	0	0.010	0.008	45.090	0.099	0.099	0.000	0.000	0.000	0.000
98	A	139	ASP	-1	-0.705	-0.832	41.511	-7.320	-7.320	0.000	0.000	0.000	0.000
99	A	140	PRO	0	-0.041	-0.022	40.917	0.004	0.004	0.000	0.000	0.000	0.000
100	A	141	TYR	0	0.007	-0.019	35.870	-0.166	-0.166	0.000	0.000	0.000	0.000
101	A	142	VAL	0	0.015	0.018	38.408	-0.166	-0.166	0.000	0.000	0.000	0.000
102	A	143	ASN	0	0.018	0.002	40.294	-0.068	-0.068	0.000	0.000	0.000	0.000
103	A	144	TYR	0	0.031	0.041	35.002	-0.076	-0.076	0.000	0.000	0.000	0.000
104	A	145	SER	0	0.012	-0.007	33.800	-0.048	-0.048	0.000	0.000	0.000	0.000
105	A	146	SER	0	-0.033	-0.014	30.432	-0.077	-0.077	0.000	0.000	0.000	0.000
106	A	147	ARG	1	0.908	0.965	31.669	7.230	7.230	0.000	0.000	0.000	0.000
107	A	148	HIS	0	-0.084	-0.049	30.114	-0.377	-0.377	0.000	0.000	0.000	0.000
108	A	149	THR	0	0.058	0.015	34.236	-0.026	-0.026	0.000	0.000	0.000	0.000
109	A	150	ILE	0	-0.027	-0.001	35.488	-0.201	-0.201	0.000	0.000	0.000	0.000
110	A	151	PRO	0	0.012	0.007	37.774	0.169	0.169	0.000	0.000	0.000	0.000
111	A	152	GLN	0	-0.039	0.006	40.255	-0.257	-0.257	0.000	0.000	0.000	0.000
112	A	153	PRO	0	0.023	0.001	42.554	0.107	0.107	0.000	0.000	0.000	0.000
113	A	154	PHE	0	0.027	-0.005	41.136	-0.174	-0.174	0.000	0.000	0.000	0.000
114	A	155	SER	0	-0.036	-0.017	38.540	-0.061	-0.061	0.000	0.000	0.000	0.000
115	A	156	TYR	0	0.001	0.003	28.525	-0.176	-0.176	0.000	0.000	0.000	0.000
116	A	157	HIS	0	0.016	0.012	32.608	-0.095	-0.095	0.000	0.000	0.000	0.000
117	A	158	SER	0	-0.032	-0.016	27.631	-0.317	-0.317	0.000	0.000	0.000	0.000
118	A	159	ARG	1	0.818	0.933	27.577	9.516	9.516	0.000	0.000	0.000	0.000
119	A	160	TYR	0	0.031	-0.002	17.706	-0.412	-0.412	0.000	0.000	0.000	0.000
120	A	161	PHE	0	0.016	0.023	22.739	0.030	0.030	0.000	0.000	0.000	0.000
121	A	162	THR	0	-0.042	-0.036	18.192	-0.542	-0.542	0.000	0.000	0.000	0.000
122	A	163	PRO	0	0.024	0.032	19.666	0.328	0.328	0.000	0.000	0.000	0.000
123	A	164	LYS	1	0.818	0.900	20.544	11.908	11.908	0.000	0.000	0.000	0.000
124	A	165	PRO	0	-0.039	0.001	20.034	0.264	0.264	0.000	0.000	0.000	0.000
125	A	166	VAL	0	0.071	0.026	23.031	0.040	0.040	0.000	0.000	0.000	0.000
126	A	167	LEU	0	-0.075	-0.041	21.918	-0.183	-0.183	0.000	0.000	0.000	0.000
127	A	168	ASP	-1	-0.802	-0.921	25.886	-9.177	-9.177	0.000	0.000	0.000	0.000
128	A	169	SER	0	-0.006	0.009	29.651	-0.026	-0.026	0.000	0.000	0.000	0.000
129	A	170	THR	0	-0.064	-0.009	32.439	0.334	0.334	0.000	0.000	0.000	0.000
130	A	171	ILE	0	-0.073	-0.045	31.616	0.159	0.159	0.000	0.000	0.000	0.000
131	A	172	ASP	-1	-0.869	-0.918	30.378	-9.134	-9.134	0.000	0.000	0.000	0.000
132	A	173	TYR	0	-0.030	-0.008	25.081	-0.076	-0.076	0.000	0.000	0.000	0.000
133	A	174	PHE	0	0.014	-0.009	24.731	-0.471	-0.471	0.000	0.000	0.000	0.000
134	A	175	GLN	0	0.007	0.000	18.367	-0.297	-0.297	0.000	0.000	0.000	0.000
135	A	176	PRO	0	0.090	0.037	22.146	-0.056	-0.056	0.000	0.000	0.000	0.000
136	A	177	ASN	0	0.005	0.006	19.593	-0.722	-0.722	0.000	0.000	0.000	0.000
137	A	178	ASN	0	0.055	0.022	16.139	-0.694	-0.694	0.000	0.000	0.000	0.000
138	A	179	LYS	1	0.976	0.977	11.993	16.642	16.642	0.000	0.000	0.000	0.000
139	A	180	ARG	1	0.966	0.996	11.826	16.026	16.026	0.000	0.000	0.000	0.000
140	A	181	ASN	0	0.021	-0.010	12.937	-0.752	-0.752	0.000	0.000	0.000	0.000
141	A	182	GLN	0	0.029	0.044	13.963	-0.445	-0.445	0.000	0.000	0.000	0.000
142	A	183	LEU	0	0.068	0.036	14.298	-1.102	-1.102	0.000	0.000	0.000	0.000
143	A	184	TRP	0	-0.060	-0.042	7.733	-1.253	-1.253	0.000	0.000	0.000	0.000
144	A	185	LEU	0	0.022	0.025	13.986	0.814	0.814	0.000	0.000	0.000	0.000
145	A	186	ARG	1	0.953	0.964	14.736	13.975	13.975	0.000	0.000	0.000	0.000
146	A	187	LEU	0	-0.022	-0.010	14.745	0.870	0.870	0.000	0.000	0.000	0.000
147	A	188	GLN	0	-0.056	-0.027	17.307	-0.053	-0.053	0.000	0.000	0.000	0.000
148	A	189	THR	0	0.027	0.008	21.029	-0.195	-0.195	0.000	0.000	0.000	0.000
149	A	190	SER	0	0.043	0.012	23.407	0.063	0.063	0.000	0.000	0.000	0.000
150	A	191	ALA	0	0.020	0.025	24.831	0.356	0.356	0.000	0.000	0.000	0.000
151	A	192	ASN	0	-0.039	-0.021	20.288	-0.705	-0.705	0.000	0.000	0.000	0.000
152	A	193	VAL	0	0.036	0.034	21.432	0.383	0.383	0.000	0.000	0.000	0.000
153	A	194	ASP	-1	-0.804	-0.895	23.239	-10.978	-10.978	0.000	0.000	0.000	0.000
154	A	195	HIS	0	-0.072	-0.058	19.592	-0.629	-0.629	0.000	0.000	0.000	0.000
155	A	196	VAL	0	0.044	0.033	23.987	0.117	0.117	0.000	0.000	0.000	0.000
156	A	197	GLY	0	-0.020	-0.042	25.642	-0.380	-0.380	0.000	0.000	0.000	0.000
157	A	198	LEU	0	-0.004	-0.010	26.910	0.067	0.067	0.000	0.000	0.000	0.000
158	A	199	GLY	0	0.061	0.050	29.967	0.078	0.078	0.000	0.000	0.000	0.000
159	A	200	THR	0	-0.075	-0.037	33.694	-0.127	-0.127	0.000	0.000	0.000	0.000
160	A	201	ALA	0	0.025	0.011	36.153	0.109	0.109	0.000	0.000	0.000	0.000
161	A	202	PHE	0	0.013	0.011	36.244	-0.052	-0.052	0.000	0.000	0.000	0.000
162	A	203	GLU	-1	-0.852	-0.910	41.328	-6.274	-6.274	0.000	0.000	0.000	0.000
163	A	204	ASN	0	0.006	-0.012	44.931	-0.085	-0.085	0.000	0.000	0.000	0.000
164	A	205	SER	0	0.049	0.018	47.389	0.010	0.010	0.000	0.000	0.000	0.000
165	A	206	LYS	1	0.881	0.951	49.477	5.660	5.660	0.000	0.000	0.000	0.000
166	A	207	TYR	0	-0.032	-0.034	49.245	0.174	0.174	0.000	0.000	0.000	0.000
167	A	208	ASP	-1	-0.793	-0.888	46.088	-6.480	-6.480	0.000	0.000	0.000	0.000
168	A	209	GLN	0	-0.034	-0.028	42.867	-0.009	-0.009	0.000	0.000	0.000	0.000
169	A	210	ASP	-1	-0.808	-0.867	40.765	-7.297	-7.297	0.000	0.000	0.000	0.000
170	A	211	TYR	0	-0.014	-0.023	35.739	-0.048	-0.048	0.000	0.000	0.000	0.000
171	A	212	ASN	0	0.005	0.001	33.690	-0.051	-0.051	0.000	0.000	0.000	0.000
172	A	213	ILE	0	0.003	-0.001	30.124	-0.173	-0.173	0.000	0.000	0.000	0.000
173	A	214	ARG	1	0.906	0.967	25.439	10.701	10.701	0.000	0.000	0.000	0.000
174	A	215	VAL	0	-0.005	0.005	23.564	0.038	0.038	0.000	0.000	0.000	0.000
175	A	216	THR	0	-0.021	-0.024	20.167	-0.331	-0.331	0.000	0.000	0.000	0.000
176	A	217	MET	0	-0.001	0.019	18.497	0.122	0.122	0.000	0.000	0.000	0.000
177	A	218	TYR	0	-0.009	-0.012	14.506	-0.592	-0.592	0.000	0.000	0.000	0.000
178	A	219	VAL	0	0.002	-0.001	13.150	0.361	0.361	0.000	0.000	0.000	0.000
179	A	220	GLN	0	0.034	0.029	5.863	0.927	0.927	0.000	0.000	0.000	0.000
180	A	221	PHE	0	0.067	0.019	9.437	1.336	1.336	0.000	0.000	0.000	0.000
181	A	222	ARG	1	0.906	0.942	6.104	24.219	24.219	0.000	0.000	0.000	0.000
182	A	223	GLU	-1	-0.915	-0.951	6.716	-31.076	-31.076	0.000	0.000	0.000	0.000
183	A	224	PHE	0	0.005	0.002	6.904	2.558	2.558	0.000	0.000	0.000	0.000
184	A	225	ASN	0	-0.034	-0.040	8.602	-0.845	-0.845	0.000	0.000	0.000	0.000
185	A	226	LEU	0	0.005	0.013	11.570	1.736	1.736	0.000	0.000	0.000	0.000
186	A	227	LYS	1	0.836	0.913	13.480	19.420	19.420	0.000	0.000	0.000	0.000
187	A	228	ASP	-1	-0.886	-0.938	16.363	-17.036	-17.036	0.000	0.000	0.000	0.000
188	A	229	PRO	0	-0.069	-0.024	18.171	0.179	0.179	0.000	0.000	0.000	0.000
189	A	230	PRO	0	-0.003	-0.017	21.847	0.022	0.022	0.000	0.000	0.000	0.000
190	A	231	LEU	-1	-0.930	-0.942	23.931	-11.838	-11.838	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:42:ASN)