FMO DATABASE

FMODB ID: N1R7Q

Calculation Name: 2C24-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C24

Chain ID: A

ChEMBL ID:

UniProt ID: P71140

Base Structure: X-ray

Registration Date: 2023-06-21

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	175
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1893747.865786
FMO2-HF: Nuclear repulsion	1824967.314803
FMO2-HF: Total energy	-68780.550983
FMO2-MP2: Total energy	-68984.243273

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:13:LEU)

Summations of interaction energy for fragment #1(A:13:LEU)

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.
-22.544	-12.442	12.643	-7.375	-15.371	-0.055

Interaction energy analysis for fragmet #1(A:13:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.036 / q_NPA : -0.025

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	15	ASP	-1	-0.775	-0.889	3.878	-3.602	-2.321	-0.008	-0.587	-0.687	0.003
4	A	16	VAL	0	-0.097	-0.051	5.574	0.581	0.581	0.000	0.000	0.000	0.000
5	A	17	GLN	0	-0.067	-0.052	8.029	0.037	0.037	0.000	0.000	0.000	0.000
6	A	18	ILE	0	-0.023	-0.016	11.522	0.054	0.054	0.000	0.000	0.000	0.000
7	A	19	PHE	0	-0.002	-0.012	14.379	0.050	0.050	0.000	0.000	0.000	0.000
8	A	20	LYS	1	0.864	0.932	15.946	0.024	0.024	0.000	0.000	0.000	0.000
9	A	21	ASP	-1	-0.808	-0.889	18.198	-0.054	-0.054	0.000	0.000	0.000	0.000
10	A	22	SER	0	-0.028	-0.023	21.046	0.013	0.013	0.000	0.000	0.000	0.000
11	A	23	PRO	0	0.002	-0.019	21.723	-0.016	-0.016	0.000	0.000	0.000	0.000
12	A	24	VAL	0	0.037	0.041	18.486	0.009	0.009	0.000	0.000	0.000	0.000
13	A	25	VAL	0	-0.002	0.010	20.400	0.009	0.009	0.000	0.000	0.000	0.000
14	A	26	GLY	0	0.027	0.016	20.540	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	27	TRP	0	-0.042	-0.022	22.805	0.010	0.010	0.000	0.000	0.000	0.000
16	A	28	SER	0	-0.013	0.003	25.223	-0.021	-0.021	0.000	0.000	0.000	0.000
17	A	29	GLY	0	0.055	0.036	27.638	0.010	0.010	0.000	0.000	0.000	0.000
18	A	30	SER	0	-0.060	-0.071	30.839	-0.009	-0.009	0.000	0.000	0.000	0.000
19	A	31	GLY	0	-0.037	-0.001	33.637	0.005	0.005	0.000	0.000	0.000	0.000
20	A	32	MET	0	-0.066	-0.049	36.803	0.005	0.005	0.000	0.000	0.000	0.000
21	A	33	GLY	0	0.027	0.023	36.566	0.004	0.004	0.000	0.000	0.000	0.000
22	A	34	GLU	-1	-0.802	-0.878	35.286	-0.084	-0.084	0.000	0.000	0.000	0.000
23	A	35	LEU	0	-0.057	-0.018	28.521	-0.002	-0.002	0.000	0.000	0.000	0.000
24	A	36	GLU	-1	-0.794	-0.865	31.918	-0.082	-0.082	0.000	0.000	0.000	0.000
25	A	37	THR	0	-0.044	-0.033	29.482	-0.006	-0.006	0.000	0.000	0.000	0.000
26	A	38	ILE	0	-0.005	-0.008	29.983	0.008	0.008	0.000	0.000	0.000	0.000
27	A	39	GLY	0	-0.027	-0.010	29.846	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	40	ASP	-1	-0.871	-0.923	29.528	-0.066	-0.066	0.000	0.000	0.000	0.000
29	A	41	THR	0	-0.015	-0.020	24.105	-0.013	-0.013	0.000	0.000	0.000	0.000
30	A	42	LEU	0	0.021	0.008	23.465	0.006	0.006	0.000	0.000	0.000	0.000
31	A	43	PRO	0	-0.003	0.002	26.026	0.003	0.003	0.000	0.000	0.000	0.000
32	A	44	VAL	0	0.004	0.009	24.371	-0.010	-0.010	0.000	0.000	0.000	0.000
33	A	45	ASP	-1	-0.772	-0.844	26.784	-0.076	-0.076	0.000	0.000	0.000	0.000
34	A	46	THR	0	0.005	-0.013	27.677	-0.005	-0.005	0.000	0.000	0.000	0.000
35	A	47	THR	0	-0.100	-0.057	29.984	0.006	0.006	0.000	0.000	0.000	0.000
36	A	48	VAL	0	-0.019	-0.001	27.892	0.001	0.001	0.000	0.000	0.000	0.000
37	A	49	THR	0	-0.038	-0.008	26.717	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	50	TYR	0	-0.043	-0.054	20.137	0.011	0.011	0.000	0.000	0.000	0.000
39	A	51	ASN	0	0.000	0.004	18.974	0.019	0.019	0.000	0.000	0.000	0.000
40	A	52	GLY	0	-0.018	-0.001	22.280	0.011	0.011	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.049	-0.018	19.707	0.018	0.018	0.000	0.000	0.000	0.000
42	A	54	PRO	0	-0.002	-0.012	23.856	-0.006	-0.006	0.000	0.000	0.000	0.000
43	A	55	THR	0	-0.045	-0.021	23.324	-0.015	-0.015	0.000	0.000	0.000	0.000
44	A	56	LEU	0	-0.010	-0.001	20.795	0.013	0.013	0.000	0.000	0.000	0.000
45	A	57	ARG	1	0.791	0.871	24.094	0.075	0.075	0.000	0.000	0.000	0.000
46	A	58	LEU	0	-0.007	0.008	24.684	0.003	0.003	0.000	0.000	0.000	0.000
47	A	59	ASN	0	0.001	-0.011	27.419	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	60	VAL	0	-0.010	0.014	31.195	0.004	0.004	0.000	0.000	0.000	0.000
49	A	61	GLN	0	-0.028	-0.023	33.474	0.004	0.004	0.000	0.000	0.000	0.000
50	A	62	THR	0	-0.035	-0.034	37.021	0.003	0.003	0.000	0.000	0.000	0.000
51	A	63	THR	0	0.027	0.018	37.734	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	64	VAL	0	0.027	0.020	38.269	-0.003	-0.003	0.000	0.000	0.000	0.000
53	A	65	GLN	0	-0.033	-0.003	39.156	-0.005	-0.005	0.000	0.000	0.000	0.000
54	A	66	SER	0	-0.002	-0.019	40.379	0.003	0.003	0.000	0.000	0.000	0.000
55	A	67	GLY	0	0.033	0.016	37.404	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	68	TRP	0	0.005	0.004	31.421	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	69	TRP	0	0.078	0.027	26.449	0.006	0.006	0.000	0.000	0.000	0.000
58	A	70	ILE	0	-0.010	-0.007	24.712	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	71	SER	0	-0.020	-0.019	24.143	0.007	0.007	0.000	0.000	0.000	0.000
60	A	72	LEU	0	0.017	0.010	21.464	-0.017	-0.017	0.000	0.000	0.000	0.000
61	A	73	LEU	0	0.025	0.010	18.655	0.020	0.020	0.000	0.000	0.000	0.000
62	A	74	THR	0	-0.034	-0.042	17.344	-0.025	-0.025	0.000	0.000	0.000	0.000
63	A	75	LEU	0	0.018	0.021	10.678	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	76	ARG	1	0.863	0.927	9.437	0.219	0.219	0.000	0.000	0.000	0.000
65	A	77	GLY	0	0.030	0.028	15.324	0.034	0.034	0.000	0.000	0.000	0.000
66	A	78	TRP	0	-0.023	-0.030	18.979	0.011	0.011	0.000	0.000	0.000	0.000
67	A	79	ASN	0	-0.072	-0.032	16.742	0.004	0.004	0.000	0.000	0.000	0.000
68	A	80	THR	0	0.000	0.006	14.290	-0.020	-0.020	0.000	0.000	0.000	0.000
69	A	81	HIS	0	-0.013	-0.014	6.686	0.152	0.152	0.000	0.000	0.000	0.000
70	A	82	ASP	-1	-0.795	-0.861	7.049	-0.361	-0.361	0.000	0.000	0.000	0.000
71	A	83	LEU	0	0.002	-0.009	5.602	-0.093	-0.093	0.000	0.000	0.000	0.000
72	A	84	SER	0	-0.070	-0.057	5.701	-0.159	-0.159	0.000	0.000	0.000	0.000
73	A	85	GLN	0	-0.063	-0.048	2.612	-1.109	0.249	0.663	-0.517	-1.504	-0.001
74	A	86	TYR	0	-0.024	-0.027	2.705	-4.432	-0.986	4.619	-2.097	-5.969	-0.021
75	A	87	VAL	0	-0.032	-0.019	3.606	0.023	-0.095	0.026	0.210	-0.118	0.000
76	A	88	GLU	-1	-0.860	-0.913	6.426	-0.550	-0.550	0.000	0.000	0.000	0.000
77	A	89	ASN	0	-0.064	-0.060	5.811	0.412	0.412	0.000	0.000	0.000	0.000
78	A	90	GLY	0	0.084	0.054	5.263	-0.184	-0.184	0.000	0.000	0.000	0.000
79	A	91	TYR	0	-0.041	-0.027	5.954	0.507	0.507	0.000	0.000	0.000	0.000
80	A	92	LEU	0	-0.007	0.013	8.966	-0.105	-0.105	0.000	0.000	0.000	0.000
81	A	93	GLU	-1	-0.782	-0.866	9.872	-1.021	-1.021	0.000	0.000	0.000	0.000
82	A	94	PHE	0	-0.002	-0.018	12.861	0.032	0.032	0.000	0.000	0.000	0.000
83	A	95	ASP	-1	-0.786	-0.857	16.166	-0.290	-0.290	0.000	0.000	0.000	0.000
84	A	96	ILE	0	-0.039	-0.037	19.428	0.013	0.013	0.000	0.000	0.000	0.000
85	A	97	LYS	1	0.836	0.927	22.591	0.133	0.133	0.000	0.000	0.000	0.000
86	A	98	GLY	0	0.066	0.025	26.410	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	99	LYS	1	0.731	0.840	29.472	0.106	0.106	0.000	0.000	0.000	0.000
88	A	100	GLU	-1	-0.892	-0.939	33.165	-0.095	-0.095	0.000	0.000	0.000	0.000
89	A	101	GLY	0	-0.032	-0.010	31.364	0.002	0.002	0.000	0.000	0.000	0.000
90	A	102	GLY	0	-0.043	-0.026	30.509	0.005	0.005	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.777	-0.886	28.792	-0.140	-0.140	0.000	0.000	0.000	0.000
92	A	104	ASP	-1	-0.755	-0.885	26.620	-0.204	-0.204	0.000	0.000	0.000	0.000
93	A	105	PHE	0	-0.060	-0.044	22.976	0.013	0.013	0.000	0.000	0.000	0.000
94	A	106	VAL	0	-0.013	0.005	23.375	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	107	ILE	0	0.013	0.003	18.556	0.005	0.005	0.000	0.000	0.000	0.000
96	A	108	GLY	0	0.017	-0.004	17.380	-0.005	-0.005	0.000	0.000	0.000	0.000
97	A	109	PHE	0	0.003	0.002	12.738	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	110	ARG	1	0.803	0.865	16.420	0.182	0.182	0.000	0.000	0.000	0.000
99	A	111	ASP	-1	-0.728	-0.809	15.749	-0.216	-0.216	0.000	0.000	0.000	0.000
100	A	112	LYS	1	0.853	0.906	16.968	0.122	0.122	0.000	0.000	0.000	0.000
101	A	113	VAL	0	0.038	0.026	17.834	0.005	0.005	0.000	0.000	0.000	0.000
102	A	114	TYR	0	0.006	-0.004	20.446	0.000	0.000	0.000	0.000	0.000	0.000
103	A	115	GLU	-1	-0.891	-0.952	21.838	-0.058	-0.058	0.000	0.000	0.000	0.000
104	A	116	ARG	1	0.722	0.835	18.563	0.163	0.163	0.000	0.000	0.000	0.000
105	A	117	VAL	0	-0.006	-0.028	24.377	-0.005	-0.005	0.000	0.000	0.000	0.000
106	A	118	TYR	0	-0.034	-0.014	23.118	0.006	0.006	0.000	0.000	0.000	0.000
107	A	119	GLY	0	0.035	0.006	25.055	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	120	LEU	0	-0.007	0.018	23.420	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.836	-0.901	21.247	-0.121	-0.121	0.000	0.000	0.000	0.000
110	A	122	ILE	0	-0.060	-0.022	20.037	0.008	0.008	0.000	0.000	0.000	0.000
111	A	123	ASP	-1	-0.775	-0.855	19.281	-0.202	-0.202	0.000	0.000	0.000	0.000
112	A	124	VAL	0	-0.041	-0.023	15.385	0.009	0.009	0.000	0.000	0.000	0.000
113	A	125	THR	0	-0.024	-0.016	17.986	-0.024	-0.024	0.000	0.000	0.000	0.000
114	A	126	THR	0	0.047	0.028	18.947	0.013	0.013	0.000	0.000	0.000	0.000
115	A	127	VAL	0	-0.019	-0.008	21.686	0.013	0.013	0.000	0.000	0.000	0.000
116	A	128	ILE	0	0.021	0.016	21.288	-0.017	-0.017	0.000	0.000	0.000	0.000
117	A	129	SER	0	0.010	-0.013	22.855	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	130	ASN	0	-0.111	-0.051	22.080	0.016	0.016	0.000	0.000	0.000	0.000
119	A	131	TYR	0	-0.100	-0.083	17.010	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	132	VAL	0	0.003	-0.001	20.906	-0.009	-0.009	0.000	0.000	0.000	0.000
121	A	133	THR	0	-0.028	0.000	23.281	0.017	0.017	0.000	0.000	0.000	0.000
122	A	134	VAL	0	0.025	0.022	24.915	0.001	0.001	0.000	0.000	0.000	0.000
123	A	135	THR	0	0.010	0.010	27.095	0.010	0.010	0.000	0.000	0.000	0.000
124	A	136	THR	0	0.016	-0.010	28.997	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	137	ASP	-1	-0.918	-0.931	29.080	-0.115	-0.115	0.000	0.000	0.000	0.000
126	A	138	TRP	0	-0.005	-0.003	22.838	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	139	GLN	0	-0.040	-0.030	22.462	-0.009	-0.009	0.000	0.000	0.000	0.000
128	A	140	HIS	0	0.001	0.010	13.514	0.053	0.053	0.000	0.000	0.000	0.000
129	A	141	VAL	0	-0.023	-0.008	17.368	0.008	0.008	0.000	0.000	0.000	0.000
130	A	142	LYS	1	0.835	0.904	9.898	1.039	1.039	0.000	0.000	0.000	0.000
131	A	143	ILE	0	-0.023	0.001	13.531	0.048	0.048	0.000	0.000	0.000	0.000
132	A	144	PRO	0	0.008	0.007	10.741	-0.090	-0.090	0.000	0.000	0.000	0.000
133	A	145	LEU	0	0.013	0.002	6.595	0.114	0.114	0.000	0.000	0.000	0.000
134	A	146	ARG	1	0.794	0.885	10.054	0.825	0.825	0.000	0.000	0.000	0.000
135	A	147	ASP	-1	-0.822	-0.884	11.869	-0.429	-0.429	0.000	0.000	0.000	0.000
136	A	148	LEU	0	-0.038	-0.022	13.892	0.055	0.055	0.000	0.000	0.000	0.000
137	A	149	MET	0	-0.049	-0.019	10.310	0.024	0.024	0.000	0.000	0.000	0.000
138	A	150	LYS	1	0.894	0.944	11.559	0.500	0.500	0.000	0.000	0.000	0.000
139	A	151	ILE	0	0.004	0.028	14.969	0.037	0.037	0.000	0.000	0.000	0.000
140	A	152	ASN	0	-0.017	-0.009	18.339	-0.006	-0.006	0.000	0.000	0.000	0.000
141	A	153	ASN	0	-0.045	-0.037	20.043	0.032	0.032	0.000	0.000	0.000	0.000
142	A	154	GLY	0	-0.025	-0.010	20.343	0.014	0.014	0.000	0.000	0.000	0.000
143	A	155	PHE	0	0.023	0.013	12.812	0.011	0.011	0.000	0.000	0.000	0.000
144	A	156	ASP	-1	-0.783	-0.847	13.722	-0.218	-0.218	0.000	0.000	0.000	0.000
145	A	157	PRO	0	-0.019	-0.016	9.890	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	158	SER	0	-0.066	-0.052	9.559	-0.047	-0.047	0.000	0.000	0.000	0.000
147	A	159	SER	0	-0.022	-0.034	10.920	0.049	0.049	0.000	0.000	0.000	0.000
148	A	160	VAL	0	0.004	-0.002	11.043	0.024	0.024	0.000	0.000	0.000	0.000
149	A	161	THR	0	-0.019	-0.012	13.291	0.013	0.013	0.000	0.000	0.000	0.000
150	A	162	CYS	0	-0.075	-0.036	15.942	0.021	0.021	0.000	0.000	0.000	0.000
151	A	163	LEU	0	0.046	0.044	15.374	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	164	VAL	0	-0.038	-0.018	16.859	0.039	0.039	0.000	0.000	0.000	0.000
153	A	165	PHE	0	0.032	0.008	19.657	-0.017	-0.017	0.000	0.000	0.000	0.000
154	A	166	SER	0	0.007	-0.014	23.228	0.013	0.013	0.000	0.000	0.000	0.000
155	A	167	LYS	1	0.823	0.942	26.610	0.093	0.093	0.000	0.000	0.000	0.000
156	A	168	ARG	1	0.937	0.991	28.144	0.147	0.147	0.000	0.000	0.000	0.000
157	A	169	TYR	0	-0.038	-0.026	30.038	0.009	0.009	0.000	0.000	0.000	0.000
158	A	170	ALA	0	-0.045	-0.040	33.675	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	171	ASP	-1	-0.892	-0.944	35.280	-0.098	-0.098	0.000	0.000	0.000	0.000
160	A	172	PRO	0	-0.035	-0.006	34.797	-0.005	-0.005	0.000	0.000	0.000	0.000
161	A	173	PHE	0	0.013	0.003	28.327	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	174	THR	0	-0.017	-0.035	31.250	0.004	0.004	0.000	0.000	0.000	0.000
163	A	175	VAL	0	-0.003	0.009	25.766	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	176	TRP	0	-0.054	-0.040	25.908	0.007	0.007	0.000	0.000	0.000	0.000
165	A	177	PHE	0	0.023	0.012	19.799	-0.010	-0.010	0.000	0.000	0.000	0.000
166	A	178	SER	0	0.005	-0.020	20.156	0.025	0.025	0.000	0.000	0.000	0.000
167	A	179	ASP	-1	-0.805	-0.883	14.823	-0.393	-0.393	0.000	0.000	0.000	0.000
168	A	180	ILE	0	0.009	0.025	14.680	-0.067	-0.067	0.000	0.000	0.000	0.000
169	A	181	LYS	1	0.853	0.915	10.054	0.632	0.632	0.000	0.000	0.000	0.000
170	A	182	ILE	0	-0.023	-0.003	6.934	0.043	0.043	0.000	0.000	0.000	0.000
171	A	183	THR	0	0.021	-0.003	5.473	-0.142	-0.142	0.000	0.000	0.000	0.000
172	A	184	SER	0	0.019	-0.035	2.407	-0.400	0.385	1.170	-0.582	-1.373	0.000
173	A	185	GLU	-1	-0.897	-0.930	3.182	-4.947	-3.907	0.063	-0.609	-0.494	-0.005
174	A	186	ASP	-1	-0.850	-0.886	2.334	-2.404	-1.614	1.021	-0.428	-1.382	0.000
175	A	187	ASN	0	-0.080	-0.044	2.141	-6.598	-5.078	5.089	-2.765	-3.844	-0.031

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:LEU)