FMO DATABASE

FMODB ID: 3G6KL

Calculation Name: 1S21-A-Xray549

Preferred Name:

Target Type:

Ligand Name:

Ligand 3-letter code:

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1S21

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K2L5

Base Structure: X-ray

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	176
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230712

Total energy (hartree)

FMO2-HF: Electronic energy	-1667060.819063
FMO2-HF: Nuclear repulsion	1599689.897996
FMO2-HF: Total energy	-67370.921067
FMO2-MP2: Total energy	-67567.842245

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:29:PRO)

Summations of interaction energy for fragment #1(A:29: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.
-107.213	-96.483	7.914	-8.703	-9.941	-0.087

Interaction energy analysis for fragmet #1(A:29:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.795 / q_NPA : 0.888

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	31	ARG	1	0.844	0.936	3.293	55.066	58.677	-0.011	-1.662	-1.938	-0.003
4	A	32	PHE	0	0.031	0.017	5.041	5.251	5.479	-0.001	-0.023	-0.203	0.000
79	A	107	GLN	0	-0.063	-0.053	4.508	-8.385	-8.048	-0.001	-0.070	-0.267	0.000
80	A	108	HIS	0	-0.039	-0.016	2.450	-16.844	-15.448	2.456	-1.732	-2.120	-0.022
81	A	109	ILE	0	-0.010	0.008	2.488	-10.532	-8.458	1.701	-1.628	-2.147	-0.022
82	A	110	GLY	0	-0.031	-0.031	2.339	-23.025	-20.011	3.764	-3.577	-3.201	-0.040
83	A	111	ALA	0	0.065	0.039	3.608	4.450	4.520	0.006	-0.011	-0.065	0.000
5	A	33	VAL	0	0.043	0.028	7.203	3.203	3.203	0.000	0.000	0.000	0.000
6	A	34	GLY	0	-0.007	-0.002	9.171	1.654	1.654	0.000	0.000	0.000	0.000
7	A	35	GLN	0	-0.013	-0.011	9.983	1.940	1.940	0.000	0.000	0.000	0.000
8	A	36	TYR	0	-0.082	-0.036	6.443	-0.321	-0.321	0.000	0.000	0.000	0.000
9	A	37	THR	0	-0.011	-0.017	12.834	1.268	1.268	0.000	0.000	0.000	0.000
10	A	38	LEU	0	-0.042	0.001	16.194	1.269	1.269	0.000	0.000	0.000	0.000
11	A	39	THR	0	-0.001	-0.017	18.009	-0.114	-0.114	0.000	0.000	0.000	0.000
12	A	40	SER	0	0.014	0.011	20.850	0.586	0.586	0.000	0.000	0.000	0.000
13	A	41	ILE	0	0.065	0.034	21.148	-0.447	-0.447	0.000	0.000	0.000	0.000
14	A	42	HIS	0	-0.061	-0.030	22.352	-0.123	-0.123	0.000	0.000	0.000	0.000
15	A	43	GLN	0	-0.004	-0.004	21.126	-0.196	-0.196	0.000	0.000	0.000	0.000
16	A	44	LEU	0	-0.002	0.029	17.122	-0.501	-0.501	0.000	0.000	0.000	0.000
17	A	45	SER	0	0.026	0.010	19.490	0.862	0.862	0.000	0.000	0.000	0.000
18	A	46	SER	0	0.016	-0.027	21.412	-0.094	-0.094	0.000	0.000	0.000	0.000
19	A	47	GLU	-1	-0.928	-0.945	19.591	-15.074	-15.074	0.000	0.000	0.000	0.000
20	A	48	GLU	-1	-0.764	-0.871	15.894	-19.029	-19.029	0.000	0.000	0.000	0.000
21	A	49	ARG	1	0.838	0.928	19.103	12.330	12.330	0.000	0.000	0.000	0.000
22	A	50	GLU	-1	-0.815	-0.893	21.999	-11.655	-11.655	0.000	0.000	0.000	0.000
23	A	51	ASN	0	0.007	-0.004	17.191	0.611	0.611	0.000	0.000	0.000	0.000
24	A	52	PHE	0	-0.033	-0.029	17.068	-0.389	-0.389	0.000	0.000	0.000	0.000
25	A	53	LEU	0	-0.053	-0.024	19.835	0.171	0.171	0.000	0.000	0.000	0.000
26	A	54	ASP	-1	-0.831	-0.918	22.087	-12.210	-12.210	0.000	0.000	0.000	0.000
27	A	55	ALA	0	-0.063	-0.016	18.274	0.073	0.073	0.000	0.000	0.000	0.000
28	A	56	HIS	0	-0.065	-0.047	16.712	-0.616	-0.616	0.000	0.000	0.000	0.000
29	A	57	ASP	-1	-0.829	-0.925	22.051	-10.654	-10.654	0.000	0.000	0.000	0.000
30	A	58	PRO	0	-0.034	-0.014	25.779	0.055	0.055	0.000	0.000	0.000	0.000
31	A	59	MET	0	-0.026	-0.022	27.950	0.240	0.240	0.000	0.000	0.000	0.000
32	A	60	ARG	1	0.766	0.863	25.935	11.825	11.825	0.000	0.000	0.000	0.000
33	A	61	VAL	0	-0.024	-0.003	23.105	0.029	0.029	0.000	0.000	0.000	0.000
34	A	62	TYR	0	-0.057	-0.037	25.096	-0.160	-0.160	0.000	0.000	0.000	0.000
35	A	63	ASP	-1	-0.955	-0.959	29.053	-9.115	-9.115	0.000	0.000	0.000	0.000
36	A	64	LEU	0	-0.032	0.002	31.411	0.411	0.411	0.000	0.000	0.000	0.000
37	A	65	ASN	0	0.001	-0.016	33.718	0.200	0.200	0.000	0.000	0.000	0.000
38	A	66	SER	0	-0.022	-0.052	36.946	0.005	0.005	0.000	0.000	0.000	0.000
39	A	67	GLU	-1	-0.785	-0.849	40.345	-7.043	-7.043	0.000	0.000	0.000	0.000
40	A	68	THR	0	-0.005	0.016	35.949	-0.028	-0.028	0.000	0.000	0.000	0.000
41	A	69	SER	0	0.011	0.013	39.286	-0.019	-0.019	0.000	0.000	0.000	0.000
42	A	70	VAL	0	-0.018	-0.014	36.929	-0.225	-0.225	0.000	0.000	0.000	0.000
43	A	71	TYR	0	0.041	0.008	38.812	0.322	0.322	0.000	0.000	0.000	0.000
44	A	72	ARG	1	0.865	0.907	39.245	7.304	7.304	0.000	0.000	0.000	0.000
45	A	73	THR	0	0.018	0.027	41.358	0.158	0.158	0.000	0.000	0.000	0.000
46	A	74	THR	0	-0.084	-0.043	43.552	-0.129	-0.129	0.000	0.000	0.000	0.000
47	A	75	GLN	0	0.016	0.024	46.350	0.012	0.012	0.000	0.000	0.000	0.000
48	A	76	ARG	1	0.884	0.922	49.929	5.860	5.860	0.000	0.000	0.000	0.000
49	A	77	GLU	-1	-0.905	-0.968	52.847	-5.966	-5.966	0.000	0.000	0.000	0.000
50	A	78	TYR	0	-0.069	-0.043	48.276	0.047	0.047	0.000	0.000	0.000	0.000
51	A	79	VAL	0	0.037	0.025	48.593	-0.052	-0.052	0.000	0.000	0.000	0.000
52	A	80	ARG	1	0.917	0.974	51.838	5.543	5.543	0.000	0.000	0.000	0.000
53	A	81	ASN	0	-0.059	-0.030	54.955	0.159	0.159	0.000	0.000	0.000	0.000
54	A	82	GLY	0	0.052	0.032	53.350	0.028	0.028	0.000	0.000	0.000	0.000
55	A	83	TYR	0	-0.004	-0.017	50.377	-0.023	-0.023	0.000	0.000	0.000	0.000
56	A	84	ALA	0	0.057	0.045	46.379	0.058	0.058	0.000	0.000	0.000	0.000
57	A	85	THR	0	0.011	-0.005	46.719	0.027	0.027	0.000	0.000	0.000	0.000
58	A	86	GLY	0	0.024	0.021	42.790	-0.084	-0.084	0.000	0.000	0.000	0.000
59	A	87	ASN	0	-0.013	-0.010	41.251	0.320	0.320	0.000	0.000	0.000	0.000
60	A	88	PRO	0	-0.058	-0.049	41.454	-0.161	-0.161	0.000	0.000	0.000	0.000
61	A	89	ASN	0	-0.007	0.003	41.090	-0.193	-0.193	0.000	0.000	0.000	0.000
62	A	90	SER	0	0.039	0.028	36.440	0.011	0.011	0.000	0.000	0.000	0.000
63	A	91	GLY	0	0.021	-0.011	36.102	-0.063	-0.063	0.000	0.000	0.000	0.000
64	A	92	ALA	0	-0.015	0.006	32.576	-0.183	-0.183	0.000	0.000	0.000	0.000
65	A	93	ILE	0	-0.033	-0.017	26.769	0.004	0.004	0.000	0.000	0.000	0.000
66	A	94	ILE	0	0.048	0.035	27.914	-0.201	-0.201	0.000	0.000	0.000	0.000
67	A	95	ALA	0	0.008	-0.003	23.468	-0.330	-0.330	0.000	0.000	0.000	0.000
68	A	96	LEU	0	-0.009	-0.014	24.795	0.410	0.410	0.000	0.000	0.000	0.000
69	A	97	HIS	0	0.004	0.008	23.196	-0.720	-0.720	0.000	0.000	0.000	0.000
70	A	98	GLU	-1	-0.873	-0.942	23.718	-10.951	-10.951	0.000	0.000	0.000	0.000
71	A	99	GLU	-1	-0.951	-0.988	23.138	-12.129	-12.129	0.000	0.000	0.000	0.000
72	A	100	LEU	0	-0.034	0.002	17.606	-0.420	-0.420	0.000	0.000	0.000	0.000
73	A	101	GLN	0	0.004	-0.010	16.525	0.816	0.816	0.000	0.000	0.000	0.000
74	A	102	GLU	-1	-0.802	-0.889	9.898	-29.288	-29.288	0.000	0.000	0.000	0.000
75	A	103	SER	0	0.004	0.008	10.343	1.213	1.213	0.000	0.000	0.000	0.000
76	A	104	PRO	0	0.014	0.007	10.085	-2.409	-2.409	0.000	0.000	0.000	0.000
77	A	105	TYR	0	0.017	-0.008	7.688	-1.161	-1.161	0.000	0.000	0.000	0.000
78	A	106	ALA	0	0.004	0.008	5.910	-5.251	-5.251	0.000	0.000	0.000	0.000
84	A	112	ARG	1	0.846	0.894	6.847	20.658	20.658	0.000	0.000	0.000	0.000
85	A	113	PRO	0	0.008	0.003	9.237	1.180	1.180	0.000	0.000	0.000	0.000
86	A	114	ASP	-1	-0.775	-0.846	11.775	-20.001	-20.001	0.000	0.000	0.000	0.000
87	A	115	GLN	0	-0.029	-0.021	11.711	-0.603	-0.603	0.000	0.000	0.000	0.000
88	A	116	ALA	0	0.031	0.005	13.337	-0.813	-0.813	0.000	0.000	0.000	0.000
89	A	117	ASP	-1	-0.887	-0.942	10.107	-27.652	-27.652	0.000	0.000	0.000	0.000
90	A	118	ALA	0	-0.020	0.000	9.699	-1.492	-1.492	0.000	0.000	0.000	0.000
91	A	119	TYR	0	-0.047	-0.040	10.616	-0.424	-0.424	0.000	0.000	0.000	0.000
92	A	120	ARG	1	0.834	0.901	11.631	21.739	21.739	0.000	0.000	0.000	0.000
93	A	121	PRO	0	0.045	0.024	16.461	0.046	0.046	0.000	0.000	0.000	0.000
94	A	122	ARG	1	0.857	0.949	19.617	14.529	14.529	0.000	0.000	0.000	0.000
95	A	123	THR	0	0.006	-0.001	21.769	0.353	0.353	0.000	0.000	0.000	0.000
96	A	124	ALA	0	0.006	0.006	24.175	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	125	HIS	0	0.042	0.050	27.713	0.115	0.115	0.000	0.000	0.000	0.000
98	A	126	VAL	0	0.019	0.018	31.084	0.053	0.053	0.000	0.000	0.000	0.000
99	A	127	SER	0	-0.020	-0.032	33.282	0.138	0.138	0.000	0.000	0.000	0.000
100	A	128	SER	0	-0.040	-0.026	31.803	0.168	0.168	0.000	0.000	0.000	0.000
101	A	129	LEU	0	0.018	0.010	31.853	0.089	0.089	0.000	0.000	0.000	0.000
102	A	130	ASN	0	-0.089	-0.033	35.294	0.364	0.364	0.000	0.000	0.000	0.000
103	A	131	THR	0	-0.024	-0.019	38.358	0.311	0.311	0.000	0.000	0.000	0.000
104	A	132	PRO	0	-0.107	-0.037	39.049	-0.105	-0.105	0.000	0.000	0.000	0.000
105	A	133	SER	0	0.025	0.006	37.107	-0.095	-0.095	0.000	0.000	0.000	0.000
106	A	134	LEU	0	-0.013	-0.012	38.492	0.174	0.174	0.000	0.000	0.000	0.000
107	A	135	ASN	0	0.041	0.046	35.834	0.001	0.001	0.000	0.000	0.000	0.000
108	A	136	VAL	0	0.000	-0.009	35.807	0.282	0.282	0.000	0.000	0.000	0.000
109	A	137	MET	0	-0.002	0.014	32.896	-0.352	-0.352	0.000	0.000	0.000	0.000
110	A	138	ALA	0	0.030	0.016	33.437	0.326	0.326	0.000	0.000	0.000	0.000
111	A	139	GLY	0	0.161	0.080	33.634	-0.188	-0.188	0.000	0.000	0.000	0.000
112	A	140	GLN	0	-0.052	-0.038	34.573	0.274	0.274	0.000	0.000	0.000	0.000
113	A	141	GLY	0	0.009	0.001	35.063	0.252	0.252	0.000	0.000	0.000	0.000
114	A	142	ALA	0	-0.048	-0.018	36.051	0.109	0.109	0.000	0.000	0.000	0.000
115	A	143	LEU	0	0.019	0.011	37.049	0.095	0.095	0.000	0.000	0.000	0.000
116	A	144	SER	0	-0.007	-0.016	39.146	0.183	0.183	0.000	0.000	0.000	0.000
117	A	145	ALA	0	0.002	0.004	36.164	0.090	0.090	0.000	0.000	0.000	0.000
118	A	146	LEU	0	-0.034	0.007	38.129	0.054	0.054	0.000	0.000	0.000	0.000
119	A	147	ARG	1	0.835	0.902	39.999	6.797	6.797	0.000	0.000	0.000	0.000
120	A	148	GLY	0	-0.031	-0.008	41.032	0.163	0.163	0.000	0.000	0.000	0.000
121	A	149	TYR	0	-0.075	-0.039	39.105	-0.057	-0.057	0.000	0.000	0.000	0.000
122	A	150	ALA	0	0.032	0.026	41.946	0.020	0.020	0.000	0.000	0.000	0.000
123	A	151	GLY	0	0.002	-0.001	45.572	0.029	0.029	0.000	0.000	0.000	0.000
124	A	152	SER	0	-0.063	-0.036	48.905	0.023	0.023	0.000	0.000	0.000	0.000
125	A	153	ASP	-1	-0.852	-0.913	51.677	-5.724	-5.724	0.000	0.000	0.000	0.000
126	A	154	HIS	0	-0.079	-0.043	46.845	0.021	0.021	0.000	0.000	0.000	0.000
127	A	155	VAL	0	0.039	0.020	47.755	-0.070	-0.070	0.000	0.000	0.000	0.000
128	A	156	THR	0	-0.023	-0.051	43.593	-0.194	-0.194	0.000	0.000	0.000	0.000
129	A	157	THR	0	-0.084	-0.058	44.841	0.144	0.144	0.000	0.000	0.000	0.000
130	A	158	GLU	-1	-0.852	-0.924	43.576	-7.112	-7.112	0.000	0.000	0.000	0.000
131	A	159	MET	0	-0.053	-0.023	41.763	0.162	0.162	0.000	0.000	0.000	0.000
132	A	160	ARG	1	0.797	0.866	42.437	6.923	6.923	0.000	0.000	0.000	0.000
133	A	161	LEU	0	0.016	0.008	35.471	0.042	0.042	0.000	0.000	0.000	0.000
134	A	162	GLY	0	0.055	0.012	40.094	-0.064	-0.064	0.000	0.000	0.000	0.000
135	A	163	ASP	-1	-0.843	-0.901	41.884	-6.829	-6.829	0.000	0.000	0.000	0.000
136	A	164	PHE	0	-0.033	-0.030	39.745	0.107	0.107	0.000	0.000	0.000	0.000
137	A	165	LEU	0	-0.008	0.011	36.411	0.029	0.029	0.000	0.000	0.000	0.000
138	A	166	ASP	-1	-0.847	-0.917	40.237	-7.208	-7.208	0.000	0.000	0.000	0.000
139	A	167	GLN	0	-0.160	-0.098	43.081	0.317	0.317	0.000	0.000	0.000	0.000
140	A	168	GLY	0	-0.024	-0.009	40.771	0.050	0.050	0.000	0.000	0.000	0.000
141	A	169	GLY	0	-0.052	-0.015	39.040	-0.136	-0.136	0.000	0.000	0.000	0.000
142	A	170	LYS	1	0.933	0.956	33.074	9.258	9.258	0.000	0.000	0.000	0.000
143	A	171	VAL	0	0.053	0.020	31.418	0.134	0.134	0.000	0.000	0.000	0.000
144	A	172	TYR	0	0.014	0.002	28.717	-0.125	-0.125	0.000	0.000	0.000	0.000
145	A	173	SER	0	0.074	0.037	25.904	0.208	0.208	0.000	0.000	0.000	0.000
146	A	174	ASP	-1	-0.846	-0.949	27.404	-10.272	-10.272	0.000	0.000	0.000	0.000
147	A	175	THR	0	-0.050	-0.012	25.645	-0.387	-0.387	0.000	0.000	0.000	0.000
148	A	176	SER	0	-0.002	0.003	27.605	0.164	0.164	0.000	0.000	0.000	0.000
149	A	177	ALA	0	0.026	0.015	30.950	0.152	0.152	0.000	0.000	0.000	0.000
150	A	178	MET	0	-0.117	-0.072	33.133	0.371	0.371	0.000	0.000	0.000	0.000
151	A	179	SER	0	-0.013	-0.010	33.988	0.321	0.321	0.000	0.000	0.000	0.000
152	A	180	ALA	0	-0.003	0.019	31.623	-0.289	-0.289	0.000	0.000	0.000	0.000
153	A	181	GLY	0	0.041	0.003	30.899	0.218	0.218	0.000	0.000	0.000	0.000
154	A	182	GLY	0	-0.049	-0.029	28.753	-0.088	-0.088	0.000	0.000	0.000	0.000
155	A	183	ASP	-1	-0.842	-0.906	28.571	-9.976	-9.976	0.000	0.000	0.000	0.000
156	A	184	SER	0	-0.040	-0.035	30.373	0.252	0.252	0.000	0.000	0.000	0.000
157	A	185	VAL	0	-0.064	-0.015	30.603	0.380	0.380	0.000	0.000	0.000	0.000
158	A	186	GLU	-1	-0.836	-0.916	28.855	-10.232	-10.232	0.000	0.000	0.000	0.000
159	A	187	ALA	0	0.001	-0.005	29.764	0.378	0.378	0.000	0.000	0.000	0.000
160	A	188	LEU	0	-0.002	-0.006	29.971	-0.386	-0.386	0.000	0.000	0.000	0.000
161	A	189	ILE	0	-0.033	-0.017	32.034	0.358	0.358	0.000	0.000	0.000	0.000
162	A	190	VAL	0	0.036	0.023	33.436	-0.198	-0.198	0.000	0.000	0.000	0.000
163	A	191	THR	0	-0.017	-0.011	35.815	0.208	0.208	0.000	0.000	0.000	0.000
164	A	192	LEU	0	0.004	0.002	38.187	0.064	0.064	0.000	0.000	0.000	0.000
165	A	193	PRO	0	0.035	0.017	41.686	0.111	0.111	0.000	0.000	0.000	0.000
166	A	194	LYS	1	0.989	0.978	43.651	7.045	7.045	0.000	0.000	0.000	0.000
167	A	195	GLY	0	-0.027	-0.008	46.699	0.052	0.052	0.000	0.000	0.000	0.000
168	A	196	ARG	1	0.851	0.938	45.786	6.843	6.843	0.000	0.000	0.000	0.000
169	A	197	LYS	1	0.896	0.952	47.452	6.045	6.045	0.000	0.000	0.000	0.000
170	A	198	VAL	0	0.033	0.038	43.669	0.051	0.051	0.000	0.000	0.000	0.000
171	A	199	PRO	0	0.000	-0.009	47.040	0.103	0.103	0.000	0.000	0.000	0.000
172	A	200	VAL	0	-0.044	-0.033	46.564	-0.156	-0.156	0.000	0.000	0.000	0.000
173	A	201	ASN	0	-0.038	-0.008	48.017	0.284	0.284	0.000	0.000	0.000	0.000
174	A	202	ILE	0	-0.020	-0.021	48.258	-0.134	-0.134	0.000	0.000	0.000	0.000
175	A	203	LEU	0	0.002	-0.004	45.427	0.071	0.071	0.000	0.000	0.000	0.000
176	A	204	ASP	-2	-1.584	-1.731	48.139	-12.582	-12.582	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:PRO)