FMO DATABASE

FMODB ID: 3KL7L

Calculation Name: 1NQZ-A-Xray547

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1NQZ

Chain ID: A

ChEMBL ID:

UniProt ID: Q9RV46

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	187
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2023075.139636
FMO2-HF: Nuclear repulsion	1952380.028625
FMO2-HF: Total energy	-70695.111011
FMO2-MP2: Total energy	-70907.054429

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:4:PRO)

Summations of interaction energy for fragment #1(A:4:PRO)

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.
-298.692	-295.908	0.083	-1.231	-1.634	-0.006

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.839 / q_NPA : 0.894

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	6	ASP	-1	-0.682	-0.811	3.140	-45.314	-42.823	0.085	-1.159	-1.416	-0.006
86	A	89	GLU	-1	-0.903	-0.954	4.877	-46.648	-46.510	-0.001	-0.003	-0.133	0.000
132	A	135	GLU	-1	-0.856	-0.905	4.150	-59.385	-59.230	-0.001	-0.069	-0.085	0.000
4	A	7	PRO	0	0.011	0.002	5.439	3.581	3.581	0.000	0.000	0.000	0.000
5	A	8	LEU	0	-0.018	-0.007	8.640	3.687	3.687	0.000	0.000	0.000	0.000
6	A	9	ASP	-1	-0.877	-0.941	6.634	-38.875	-38.875	0.000	0.000	0.000	0.000
7	A	10	ASP	-1	-0.867	-0.929	10.131	-26.351	-26.351	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.085	-0.045	12.216	2.354	2.354	0.000	0.000	0.000	0.000
9	A	12	GLN	0	-0.034	-0.022	12.398	0.594	0.594	0.000	0.000	0.000	0.000
10	A	13	ALA	0	-0.004	0.011	13.878	1.308	1.308	0.000	0.000	0.000	0.000
11	A	14	ASP	-1	-0.859	-0.929	15.698	-14.346	-14.346	0.000	0.000	0.000	0.000
12	A	15	PRO	0	-0.076	-0.052	18.629	0.403	0.403	0.000	0.000	0.000	0.000
13	A	16	TRP	0	-0.090	-0.049	21.830	1.036	1.036	0.000	0.000	0.000	0.000
14	A	17	ALA	0	0.028	0.039	19.295	0.547	0.547	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.056	-0.027	21.271	0.073	0.073	0.000	0.000	0.000	0.000
16	A	19	TRP	0	0.046	0.023	15.946	-0.127	-0.127	0.000	0.000	0.000	0.000
17	A	20	LEU	0	-0.075	-0.040	22.850	0.653	0.653	0.000	0.000	0.000	0.000
18	A	21	SER	0	0.119	0.058	23.794	-0.279	-0.279	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.010	0.008	25.950	0.216	0.216	0.000	0.000	0.000	0.000
20	A	23	ARG	0	-0.011	-0.017	28.996	0.174	0.174	0.000	0.000	0.000	0.000
21	A	24	THR	0	0.019	0.016	27.269	0.166	0.166	0.000	0.000	0.000	0.000
22	A	25	ARG	0	-0.059	-0.029	27.627	0.339	0.339	0.000	0.000	0.000	0.000
23	A	26	THR	0	-0.087	-0.049	31.287	0.366	0.366	0.000	0.000	0.000	0.000
24	A	27	ALA	0	-0.021	-0.015	32.994	0.230	0.230	0.000	0.000	0.000	0.000
25	A	28	LEU	0	-0.012	0.010	30.884	0.065	0.065	0.000	0.000	0.000	0.000
26	A	29	GLU	-1	-0.881	-0.950	26.548	-12.071	-12.071	0.000	0.000	0.000	0.000
27	A	30	LEU	0	-0.078	-0.037	24.909	0.198	0.198	0.000	0.000	0.000	0.000
28	A	31	PRO	0	-0.033	-0.004	24.107	-0.398	-0.398	0.000	0.000	0.000	0.000
29	A	32	HIS	0	0.009	0.024	19.022	-0.444	-0.444	0.000	0.000	0.000	0.000
30	A	33	TYR	0	-0.051	-0.038	17.937	0.270	0.270	0.000	0.000	0.000	0.000
31	A	34	ARG	0	-0.007	0.019	12.262	-1.495	-1.495	0.000	0.000	0.000	0.000
32	A	35	ARG	1	0.873	0.918	13.293	18.047	18.047	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.039	0.030	11.604	-1.660	-1.660	0.000	0.000	0.000	0.000
34	A	37	ALA	0	-0.061	-0.023	11.572	2.359	2.359	0.000	0.000	0.000	0.000
35	A	38	VAL	0	0.004	0.008	11.669	-1.872	-1.872	0.000	0.000	0.000	0.000
36	A	39	LEU	0	-0.013	-0.003	13.686	1.628	1.628	0.000	0.000	0.000	0.000
37	A	40	VAL	0	-0.017	-0.012	15.480	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	41	ALA	0	0.019	0.010	18.403	0.832	0.832	0.000	0.000	0.000	0.000
39	A	42	LEU	0	-0.003	-0.004	19.949	0.193	0.193	0.000	0.000	0.000	0.000
40	A	43	THR	0	-0.003	-0.023	23.590	0.006	0.006	0.000	0.000	0.000	0.000
41	A	44	ARG	1	0.878	0.943	25.811	11.937	11.937	0.000	0.000	0.000	0.000
42	A	45	GLU	-1	-0.756	-0.822	28.207	-10.959	-10.959	0.000	0.000	0.000	0.000
43	A	46	ALA	0	-0.033	-0.026	31.506	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.830	-0.903	31.902	-10.003	-10.003	0.000	0.000	0.000	0.000
45	A	48	PRO	0	-0.053	-0.021	27.775	-0.209	-0.209	0.000	0.000	0.000	0.000
46	A	49	ARG	1	0.895	0.928	24.637	11.800	11.800	0.000	0.000	0.000	0.000
47	A	50	VAL	0	-0.017	-0.011	20.661	-0.105	-0.105	0.000	0.000	0.000	0.000
48	A	51	LEU	0	-0.014	-0.009	16.077	0.073	0.073	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.012	-0.007	16.630	-0.496	-0.496	0.000	0.000	0.000	0.000
50	A	53	THR	0	0.001	-0.004	12.032	-0.225	-0.225	0.000	0.000	0.000	0.000
51	A	54	VAL	0	-0.038	-0.020	14.663	0.710	0.710	0.000	0.000	0.000	0.000
52	A	55	ARG	1	0.855	0.901	5.974	40.061	40.061	0.000	0.000	0.000	0.000
53	A	56	SER	0	-0.049	-0.053	10.041	2.812	2.812	0.000	0.000	0.000	0.000
54	A	57	SER	0	-0.018	-0.003	7.094	1.744	1.744	0.000	0.000	0.000	0.000
55	A	58	GLU	-1	-0.816	-0.885	9.998	-20.029	-20.029	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.006	-0.002	13.655	0.137	0.137	0.000	0.000	0.000	0.000
57	A	60	PRO	0	-0.044	-0.031	16.007	1.073	1.073	0.000	0.000	0.000	0.000
58	A	61	THR	0	0.008	0.008	16.145	0.678	0.678	0.000	0.000	0.000	0.000
59	A	62	HIS	0	-0.044	-0.014	18.723	0.136	0.136	0.000	0.000	0.000	0.000
60	A	63	LYS	1	0.817	0.892	19.874	13.953	13.953	0.000	0.000	0.000	0.000
61	A	64	GLY	0	0.042	0.022	16.123	-0.467	-0.467	0.000	0.000	0.000	0.000
62	A	65	GLN	0	0.027	-0.001	11.372	-0.031	-0.031	0.000	0.000	0.000	0.000
63	A	66	ILE	0	-0.058	-0.027	13.688	-0.788	-0.788	0.000	0.000	0.000	0.000
64	A	67	ALA	0	0.043	0.038	12.193	0.663	0.663	0.000	0.000	0.000	0.000
65	A	68	PHE	0	-0.001	-0.004	14.301	0.806	0.806	0.000	0.000	0.000	0.000
66	A	69	PRO	0	0.010	0.012	11.153	-1.019	-1.019	0.000	0.000	0.000	0.000
67	A	70	GLY	0	-0.015	-0.027	9.528	2.800	2.800	0.000	0.000	0.000	0.000
68	A	71	GLY	0	0.059	0.048	6.890	-3.415	-3.415	0.000	0.000	0.000	0.000
69	A	72	SER	0	-0.063	-0.085	7.334	6.458	6.458	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.107	-0.040	8.188	-1.330	-1.330	0.000	0.000	0.000	0.000
71	A	74	ASP	-1	-0.863	-0.928	6.371	-38.005	-38.005	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.066	-0.050	9.144	2.834	2.834	0.000	0.000	0.000	0.000
73	A	76	GLY	0	-0.050	-0.026	12.041	0.438	0.438	0.000	0.000	0.000	0.000
74	A	77	GLU	-1	-0.823	-0.872	9.613	-28.542	-28.542	0.000	0.000	0.000	0.000
75	A	78	THR	0	-0.020	-0.042	13.347	0.625	0.625	0.000	0.000	0.000	0.000
76	A	79	PRO	0	0.044	0.000	14.265	-1.087	-1.087	0.000	0.000	0.000	0.000
77	A	80	THR	0	0.043	0.016	14.362	-0.719	-0.719	0.000	0.000	0.000	0.000
78	A	81	GLN	0	-0.021	0.013	13.388	-0.297	-0.297	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.090	0.061	9.972	-0.658	-0.658	0.000	0.000	0.000	0.000
80	A	83	ALA	0	-0.004	-0.001	10.168	-1.716	-1.716	0.000	0.000	0.000	0.000
81	A	84	LEU	0	-0.042	-0.033	12.438	-0.151	-0.151	0.000	0.000	0.000	0.000
82	A	85	ARG	1	0.743	0.845	5.175	41.365	41.365	0.000	0.000	0.000	0.000
83	A	86	GLU	-1	-0.794	-0.878	5.403	-49.803	-49.803	0.000	0.000	0.000	0.000
84	A	87	ALA	0	0.007	0.002	8.332	-0.355	-0.355	0.000	0.000	0.000	0.000
85	A	88	GLN	0	-0.050	-0.021	10.552	2.560	2.560	0.000	0.000	0.000	0.000
87	A	90	GLU	-1	-0.729	-0.844	7.379	-32.533	-32.533	0.000	0.000	0.000	0.000
88	A	91	VAL	0	-0.028	-0.035	8.875	2.080	2.080	0.000	0.000	0.000	0.000
89	A	92	ALA	0	-0.027	-0.001	11.499	2.189	2.189	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.013	-0.005	13.231	1.809	1.809	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.839	-0.919	14.383	-16.832	-16.832	0.000	0.000	0.000	0.000
92	A	95	PRO	0	0.014	-0.007	14.394	0.875	0.875	0.000	0.000	0.000	0.000
93	A	96	ALA	0	-0.047	-0.020	17.096	0.733	0.733	0.000	0.000	0.000	0.000
94	A	97	ALA	0	-0.042	-0.014	19.945	0.815	0.815	0.000	0.000	0.000	0.000
95	A	98	VAL	0	-0.038	-0.016	17.729	0.498	0.498	0.000	0.000	0.000	0.000
96	A	99	THR	0	-0.058	-0.032	21.124	0.288	0.288	0.000	0.000	0.000	0.000
97	A	100	LEU	0	0.047	0.016	18.781	0.030	0.030	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.095	-0.053	22.780	0.739	0.739	0.000	0.000	0.000	0.000
99	A	102	GLY	0	0.015	0.039	23.517	0.511	0.511	0.000	0.000	0.000	0.000
100	A	103	GLU	-1	-0.896	-0.970	20.443	-15.190	-15.190	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.042	0.001	22.087	0.622	0.622	0.000	0.000	0.000	0.000
102	A	105	ASP	0	-0.032	-0.034	22.953	-0.131	-0.131	0.000	0.000	0.000	0.000
103	A	106	ASP	-1	-0.766	-0.866	20.319	-15.607	-15.607	0.000	0.000	0.000	0.000
104	A	107	VAL	0	-0.046	-0.015	18.739	0.699	0.699	0.000	0.000	0.000	0.000
105	A	108	PHE	0	0.027	0.006	19.300	-0.828	-0.828	0.000	0.000	0.000	0.000
106	A	109	THR	0	-0.002	-0.011	18.045	0.452	0.452	0.000	0.000	0.000	0.000
107	A	110	PRO	0	-0.012	-0.031	20.636	-0.235	-0.235	0.000	0.000	0.000	0.000
108	A	111	VAL	0	-0.018	0.000	17.976	0.322	0.322	0.000	0.000	0.000	0.000
109	A	112	GLY	0	0.030	0.012	18.252	-0.071	-0.071	0.000	0.000	0.000	0.000
110	A	113	PHE	0	-0.026	-0.013	10.643	-0.184	-0.184	0.000	0.000	0.000	0.000
111	A	114	HIS	0	0.014	0.005	16.701	0.585	0.585	0.000	0.000	0.000	0.000
112	A	115	VAL	0	0.015	-0.004	14.127	-1.240	-1.240	0.000	0.000	0.000	0.000
113	A	116	THR	0	-0.030	-0.046	15.977	0.895	0.895	0.000	0.000	0.000	0.000
114	A	117	PRO	0	-0.026	0.003	16.366	-1.192	-1.192	0.000	0.000	0.000	0.000
115	A	118	VAL	0	0.029	0.017	16.565	0.977	0.977	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.002	0.006	18.508	-0.417	-0.417	0.000	0.000	0.000	0.000
117	A	120	GLY	0	0.019	0.000	20.681	0.019	0.019	0.000	0.000	0.000	0.000
118	A	121	ARG	1	0.830	0.913	21.578	11.638	11.638	0.000	0.000	0.000	0.000
119	A	122	ILE	0	0.064	0.040	20.017	0.132	0.132	0.000	0.000	0.000	0.000
120	A	123	ALA	0	-0.026	-0.035	23.384	0.585	0.585	0.000	0.000	0.000	0.000
121	A	124	PRO	0	-0.031	-0.023	24.692	-0.518	-0.518	0.000	0.000	0.000	0.000
122	A	125	GLU	-1	-0.823	-0.921	25.620	-11.370	-11.370	0.000	0.000	0.000	0.000
123	A	126	ALA	0	-0.067	-0.030	21.447	-0.240	-0.240	0.000	0.000	0.000	0.000
124	A	127	LEU	0	0.001	-0.001	20.469	-0.798	-0.798	0.000	0.000	0.000	0.000
125	A	128	ASP	-1	-0.928	-0.960	21.014	-12.794	-12.794	0.000	0.000	0.000	0.000
126	A	129	THR	0	-0.100	-0.060	21.141	0.017	0.017	0.000	0.000	0.000	0.000
127	A	130	LEU	0	-0.025	0.019	16.221	-0.456	-0.456	0.000	0.000	0.000	0.000
128	A	131	ARG	1	0.897	0.936	14.442	18.274	18.274	0.000	0.000	0.000	0.000
129	A	132	VAL	0	-0.001	0.012	12.224	-1.113	-1.113	0.000	0.000	0.000	0.000
130	A	133	THR	0	-0.032	-0.020	8.015	0.930	0.930	0.000	0.000	0.000	0.000
131	A	134	PRO	0	-0.012	-0.035	7.872	0.152	0.152	0.000	0.000	0.000	0.000
133	A	136	VAL	0	-0.014	0.008	7.493	2.175	2.175	0.000	0.000	0.000	0.000
134	A	137	ALA	0	-0.022	-0.003	10.677	0.973	0.973	0.000	0.000	0.000	0.000
135	A	138	GLN	0	-0.075	-0.051	13.948	1.948	1.948	0.000	0.000	0.000	0.000
136	A	139	ILE	0	0.052	0.032	15.097	-0.854	-0.854	0.000	0.000	0.000	0.000
137	A	140	ILE	0	-0.069	-0.028	16.972	1.131	1.131	0.000	0.000	0.000	0.000
138	A	141	THR	0	0.014	-0.008	19.682	-0.299	-0.299	0.000	0.000	0.000	0.000
139	A	142	PRO	0	-0.009	0.003	21.740	0.730	0.730	0.000	0.000	0.000	0.000
140	A	143	THR	0	0.004	-0.015	24.799	-0.338	-0.338	0.000	0.000	0.000	0.000
141	A	144	LEU	0	0.023	-0.005	25.762	0.081	0.081	0.000	0.000	0.000	0.000
142	A	145	ALA	0	-0.010	0.004	28.920	0.215	0.215	0.000	0.000	0.000	0.000
143	A	146	GLU	-1	-0.811	-0.883	28.317	-10.963	-10.963	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.023	-0.013	24.439	0.143	0.143	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.866	0.931	28.926	10.164	10.164	0.000	0.000	0.000	0.000
146	A	149	ALA	0	-0.039	-0.008	32.319	0.291	0.291	0.000	0.000	0.000	0.000
147	A	150	VAL	0	-0.033	-0.009	28.694	0.183	0.183	0.000	0.000	0.000	0.000
148	A	151	PRO	0	-0.034	-0.013	32.005	0.091	0.091	0.000	0.000	0.000	0.000
149	A	152	LEU	0	-0.031	-0.012	29.079	-0.143	-0.143	0.000	0.000	0.000	0.000
150	A	153	VAL	0	-0.022	-0.008	29.469	0.387	0.387	0.000	0.000	0.000	0.000
151	A	154	ARG	1	0.952	0.971	30.057	8.995	8.995	0.000	0.000	0.000	0.000
152	A	155	GLU	-1	-0.865	-0.911	29.957	-10.220	-10.220	0.000	0.000	0.000	0.000
153	A	156	ARG	1	0.876	0.928	31.680	8.942	8.942	0.000	0.000	0.000	0.000
154	A	157	ARG	1	0.818	0.900	28.612	10.765	10.765	0.000	0.000	0.000	0.000
155	A	158	THR	0	-0.006	0.011	31.679	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	159	LEU	0	0.023	0.020	27.198	-0.248	-0.248	0.000	0.000	0.000	0.000
157	A	160	PRO	0	-0.009	-0.024	28.845	0.351	0.351	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.817	-0.871	31.817	-9.553	-9.553	0.000	0.000	0.000	0.000
159	A	162	GLY	0	-0.022	-0.011	33.999	0.313	0.313	0.000	0.000	0.000	0.000
160	A	163	THR	0	-0.037	-0.038	32.222	0.227	0.227	0.000	0.000	0.000	0.000
161	A	164	GLU	-1	-0.918	-0.955	32.915	-8.838	-8.838	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.045	0.016	27.295	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	166	PRO	0	-0.074	-0.027	30.067	0.043	0.043	0.000	0.000	0.000	0.000
164	A	167	LEU	0	0.016	-0.002	25.393	-0.425	-0.425	0.000	0.000	0.000	0.000
165	A	168	TYR	0	0.010	-0.002	26.172	0.464	0.464	0.000	0.000	0.000	0.000
166	A	169	ARG	1	0.879	0.915	24.924	11.270	11.270	0.000	0.000	0.000	0.000
167	A	170	TYR	0	0.044	0.027	24.966	0.498	0.498	0.000	0.000	0.000	0.000
168	A	171	PRO	0	-0.021	-0.010	25.487	-0.478	-0.478	0.000	0.000	0.000	0.000
169	A	172	TRP	0	0.006	-0.001	22.977	0.343	0.343	0.000	0.000	0.000	0.000
170	A	173	ARG	1	0.854	0.903	25.753	10.919	10.919	0.000	0.000	0.000	0.000
171	A	174	GLY	0	-0.006	0.006	27.323	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.013	0.005	20.600	-0.208	-0.208	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.842	-0.918	22.509	-12.201	-12.201	0.000	0.000	0.000	0.000
174	A	177	ILE	0	0.035	0.030	19.836	-0.582	-0.582	0.000	0.000	0.000	0.000
175	A	178	TRP	0	0.021	0.005	18.072	1.342	1.342	0.000	0.000	0.000	0.000
176	A	179	GLY	0	0.081	0.043	19.969	-0.614	-0.614	0.000	0.000	0.000	0.000
177	A	180	MET	0	0.010	0.022	14.270	1.052	1.052	0.000	0.000	0.000	0.000
178	A	181	THR	0	0.028	-0.002	16.634	0.258	0.258	0.000	0.000	0.000	0.000
179	A	182	ALA	0	-0.011	-0.002	18.731	0.622	0.622	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.836	0.916	21.971	12.781	12.781	0.000	0.000	0.000	0.000
181	A	184	VAL	0	0.035	0.014	18.535	0.586	0.586	0.000	0.000	0.000	0.000
182	A	185	LEU	0	-0.026	-0.014	21.804	0.451	0.451	0.000	0.000	0.000	0.000
183	A	186	HIS	0	-0.043	-0.028	23.486	0.645	0.645	0.000	0.000	0.000	0.000
184	A	187	ASP	-1	-0.822	-0.920	24.649	-11.707	-11.707	0.000	0.000	0.000	0.000
185	A	188	LEU	0	-0.035	-0.010	23.041	0.201	0.201	0.000	0.000	0.000	0.000
186	A	189	LEU	0	-0.118	-0.064	26.030	0.326	0.326	0.000	0.000	0.000	0.000
187	A	190	GLU	-2	-1.855	-1.894	29.217	-19.289	-19.289	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)