FMO DATABASE

FMODB ID: 2JLMR

Calculation Name: 3THF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3THF

Chain ID: A

ChEMBL ID:

UniProt ID: A1Z9P3

Base Structure: X-ray

Registration Date: 2023-06-22

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

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1183915.612148
FMO2-HF: Nuclear repulsion	1114301.551165
FMO2-HF: Total energy	-69614.060983
FMO2-MP2: Total energy	-69815.785572

3D Structure

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:1396:THR)

Summations of interaction energy for fragment #1(A:1396:THR)

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.
-10.836	-6.628	0.247	-1.848	-2.608	-0.006

Interaction energy analysis for fragmet #1(A:1396:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.011 / q_NPA : 0.002

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	1398	LEU	0	0.070	0.020	3.802	-0.292	1.650	-0.007	-0.887	-1.049	0.004
4	A	1399	ILE	0	0.045	0.020	5.682	-0.170	-0.084	-0.001	-0.005	-0.080	0.000
5	A	1400	LYS	1	0.961	0.980	4.767	-3.461	-3.353	-0.001	-0.006	-0.100	0.000
6	A	1401	GLN	0	0.077	0.054	2.667	-7.015	-5.009	0.257	-0.948	-1.316	-0.010
7	A	1402	LYS	1	0.957	0.969	5.036	-0.257	-0.191	-0.001	-0.002	-0.063	0.000
8	A	1403	MET	0	-0.024	0.000	8.533	-0.165	-0.165	0.000	0.000	0.000	0.000
9	A	1404	ASP	-1	-0.891	-0.940	6.509	0.569	0.569	0.000	0.000	0.000	0.000
10	A	1405	GLU	-1	-0.947	-0.992	7.732	-1.311	-1.311	0.000	0.000	0.000	0.000
11	A	1406	LEU	0	0.026	0.013	10.387	0.016	0.016	0.000	0.000	0.000	0.000
12	A	1407	ILE	0	0.006	0.006	12.538	-0.027	-0.027	0.000	0.000	0.000	0.000
13	A	1408	LYS	1	0.931	0.973	12.313	0.555	0.555	0.000	0.000	0.000	0.000
14	A	1409	HIS	0	-0.011	-0.009	13.569	-0.003	-0.003	0.000	0.000	0.000	0.000
15	A	1410	LEU	0	0.009	-0.004	16.502	0.010	0.010	0.000	0.000	0.000	0.000
16	A	1411	ASN	0	0.021	0.007	16.226	0.018	0.018	0.000	0.000	0.000	0.000
17	A	1412	GLN	0	-0.023	-0.010	16.756	0.005	0.005	0.000	0.000	0.000	0.000
18	A	1413	LYS	1	1.015	1.000	20.189	0.080	0.080	0.000	0.000	0.000	0.000
19	A	1414	ILE	0	0.035	0.034	22.151	0.011	0.011	0.000	0.000	0.000	0.000
20	A	1415	VAL	0	-0.037	-0.007	22.401	0.007	0.007	0.000	0.000	0.000	0.000
21	A	1416	SER	0	-0.117	-0.074	24.497	0.004	0.004	0.000	0.000	0.000	0.000
22	A	1417	LEU	0	0.078	0.032	26.386	0.006	0.006	0.000	0.000	0.000	0.000
23	A	1418	LYS	1	0.945	0.975	26.789	0.030	0.030	0.000	0.000	0.000	0.000
24	A	1419	ARG	1	0.931	0.974	26.288	0.123	0.123	0.000	0.000	0.000	0.000
25	A	1420	GLU	-1	-0.902	-0.953	30.716	-0.072	-0.072	0.000	0.000	0.000	0.000
26	A	1421	GLN	0	-0.004	-0.004	32.301	0.003	0.003	0.000	0.000	0.000	0.000
27	A	1422	GLN	0	-0.039	-0.012	33.606	0.008	0.008	0.000	0.000	0.000	0.000
28	A	1423	THR	0	-0.003	-0.003	34.990	0.000	0.000	0.000	0.000	0.000	0.000
29	A	1424	ILE	0	0.052	0.021	36.660	0.003	0.003	0.000	0.000	0.000	0.000
30	A	1425	SER	0	-0.036	-0.006	38.114	0.005	0.005	0.000	0.000	0.000	0.000
31	A	1426	GLU	-1	-0.913	-0.971	38.483	-0.054	-0.054	0.000	0.000	0.000	0.000
32	A	1427	GLU	-1	-0.946	-0.973	40.759	-0.047	-0.047	0.000	0.000	0.000	0.000
33	A	1428	CYS	0	-0.052	-0.030	42.267	0.003	0.003	0.000	0.000	0.000	0.000
34	A	1429	SER	0	-0.005	0.004	44.018	0.003	0.003	0.000	0.000	0.000	0.000
35	A	1430	ALA	0	-0.043	-0.014	45.760	0.002	0.002	0.000	0.000	0.000	0.000
36	A	1431	ASN	0	0.006	-0.006	47.316	0.001	0.001	0.000	0.000	0.000	0.000
37	A	1432	ASP	-1	-0.871	-0.934	48.617	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	1433	ARG	1	0.891	0.942	49.856	0.032	0.032	0.000	0.000	0.000	0.000
39	A	1434	LEU	0	0.021	0.027	51.877	0.001	0.001	0.000	0.000	0.000	0.000
40	A	1435	GLY	0	0.017	0.004	53.173	0.001	0.001	0.000	0.000	0.000	0.000
41	A	1436	GLN	0	-0.044	-0.032	52.213	0.001	0.001	0.000	0.000	0.000	0.000
42	A	1437	ASP	-1	-0.886	-0.935	56.193	-0.023	-0.023	0.000	0.000	0.000	0.000
43	A	1438	LEU	0	-0.060	-0.036	56.814	0.001	0.001	0.000	0.000	0.000	0.000
44	A	1439	PHE	0	-0.046	-0.036	59.086	0.002	0.002	0.000	0.000	0.000	0.000
45	A	1440	ALA	0	0.039	0.033	60.656	0.001	0.001	0.000	0.000	0.000	0.000
46	A	1441	LYS	1	0.949	0.960	62.533	0.020	0.020	0.000	0.000	0.000	0.000
47	A	1442	LEU	0	-0.036	-0.018	63.830	0.001	0.001	0.000	0.000	0.000	0.000
48	A	1443	ALA	0	-0.028	-0.018	64.531	0.001	0.001	0.000	0.000	0.000	0.000
49	A	1444	GLU	-1	-0.944	-0.962	66.320	-0.012	-0.012	0.000	0.000	0.000	0.000
50	A	1445	LYS	1	0.830	0.917	68.075	0.017	0.017	0.000	0.000	0.000	0.000
51	A	1446	VAL	0	-0.017	0.008	67.739	0.000	0.000	0.000	0.000	0.000	0.000
52	A	1447	ARG	1	0.966	1.001	70.514	0.006	0.006	0.000	0.000	0.000	0.000
53	A	1448	PRO	0	0.091	0.032	68.697	0.000	0.000	0.000	0.000	0.000	0.000
54	A	1449	SER	0	0.016	-0.014	67.556	0.000	0.000	0.000	0.000	0.000	0.000
55	A	1450	GLU	-1	-0.933	-0.977	67.300	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	1451	ALA	0	0.076	0.055	64.858	0.000	0.000	0.000	0.000	0.000	0.000
57	A	1452	SER	0	-0.004	-0.022	63.236	0.000	0.000	0.000	0.000	0.000	0.000
58	A	1453	LYS	1	0.915	0.965	62.529	0.003	0.003	0.000	0.000	0.000	0.000
59	A	1454	PHE	0	0.034	0.024	58.975	0.000	0.000	0.000	0.000	0.000	0.000
60	A	1455	ARG	1	0.990	0.986	58.123	0.005	0.005	0.000	0.000	0.000	0.000
61	A	1456	THR	0	0.006	0.012	57.717	0.000	0.000	0.000	0.000	0.000	0.000
62	A	1457	HIS	0	-0.019	-0.005	57.751	0.002	0.002	0.000	0.000	0.000	0.000
63	A	1458	VAL	0	-0.009	-0.011	54.369	0.000	0.000	0.000	0.000	0.000	0.000
64	A	1459	ASP	-1	-0.886	-0.937	53.425	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	1460	ALA	0	-0.077	-0.035	52.882	0.001	0.001	0.000	0.000	0.000	0.000
66	A	1461	VAL	0	0.015	0.007	51.386	0.001	0.001	0.000	0.000	0.000	0.000
67	A	1462	GLY	0	0.059	0.038	49.262	0.000	0.000	0.000	0.000	0.000	0.000
68	A	1463	ASN	0	0.015	-0.007	48.660	0.001	0.001	0.000	0.000	0.000	0.000
69	A	1464	ILE	0	-0.015	-0.010	49.292	0.002	0.002	0.000	0.000	0.000	0.000
70	A	1465	THR	0	-0.013	0.000	45.806	0.000	0.000	0.000	0.000	0.000	0.000
71	A	1466	SER	0	0.011	0.001	44.883	0.001	0.001	0.000	0.000	0.000	0.000
72	A	1467	LEU	0	-0.052	-0.015	45.029	0.002	0.002	0.000	0.000	0.000	0.000
73	A	1468	LEU	0	0.016	-0.008	46.485	0.003	0.003	0.000	0.000	0.000	0.000
74	A	1469	LEU	0	0.046	0.033	41.770	0.001	0.001	0.000	0.000	0.000	0.000
75	A	1470	SER	0	0.052	0.048	41.597	0.004	0.004	0.000	0.000	0.000	0.000
76	A	1471	LEU	0	-0.060	-0.038	42.423	0.004	0.004	0.000	0.000	0.000	0.000
77	A	1472	SER	0	-0.045	-0.027	42.605	0.002	0.002	0.000	0.000	0.000	0.000
78	A	1473	GLU	-1	-0.902	-0.958	38.357	0.012	0.012	0.000	0.000	0.000	0.000
79	A	1474	ARG	1	0.885	0.927	39.380	-0.022	-0.022	0.000	0.000	0.000	0.000
80	A	1475	LEU	0	-0.023	0.006	40.977	0.004	0.004	0.000	0.000	0.000	0.000
81	A	1476	ALA	0	0.051	0.023	38.296	0.003	0.003	0.000	0.000	0.000	0.000
82	A	1477	GLN	0	0.011	-0.006	32.749	0.005	0.005	0.000	0.000	0.000	0.000
83	A	1478	THR	0	-0.018	-0.003	37.525	0.007	0.007	0.000	0.000	0.000	0.000
84	A	1479	GLU	-1	-0.873	-0.954	40.235	0.038	0.038	0.000	0.000	0.000	0.000
85	A	1480	SER	0	-0.050	-0.010	35.144	0.003	0.003	0.000	0.000	0.000	0.000
86	A	1481	SER	0	-0.012	-0.009	35.897	0.009	0.009	0.000	0.000	0.000	0.000
87	A	1482	LEU	0	-0.043	-0.029	37.353	0.006	0.006	0.000	0.000	0.000	0.000
88	A	1483	GLU	-1	-0.954	-0.976	34.756	0.048	0.048	0.000	0.000	0.000	0.000
89	A	1484	THR	0	0.001	0.008	33.536	0.004	0.004	0.000	0.000	0.000	0.000
90	A	1485	ARG	1	0.871	0.931	36.040	-0.081	-0.081	0.000	0.000	0.000	0.000
91	A	1486	GLN	0	-0.014	0.013	38.740	0.002	0.002	0.000	0.000	0.000	0.000
92	A	1487	GLN	0	0.016	-0.003	34.346	0.007	0.007	0.000	0.000	0.000	0.000
93	A	1488	GLU	-1	-0.931	-0.963	33.751	0.112	0.112	0.000	0.000	0.000	0.000
94	A	1489	ARG	1	0.867	0.928	36.443	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	1490	GLY	0	0.038	0.017	39.682	0.000	0.000	0.000	0.000	0.000	0.000
96	A	1491	ALA	0	0.006	0.002	35.376	0.001	0.001	0.000	0.000	0.000	0.000
97	A	1492	LEU	0	-0.043	-0.036	36.489	0.004	0.004	0.000	0.000	0.000	0.000
98	A	1493	GLU	-1	-0.879	-0.930	39.002	0.065	0.065	0.000	0.000	0.000	0.000
99	A	1494	SER	0	0.050	0.038	38.763	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	1495	LYS	1	0.899	0.960	34.966	-0.130	-0.130	0.000	0.000	0.000	0.000
101	A	1496	ARG	1	0.883	0.940	39.433	-0.072	-0.072	0.000	0.000	0.000	0.000
102	A	1497	ASP	-1	-0.842	-0.920	42.917	0.068	0.068	0.000	0.000	0.000	0.000
103	A	1498	LEU	0	0.036	0.012	38.188	0.000	0.000	0.000	0.000	0.000	0.000
104	A	1499	LEU	0	-0.055	-0.031	40.267	0.000	0.000	0.000	0.000	0.000	0.000
105	A	1500	TYR	0	-0.006	-0.010	43.208	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	1501	GLU	-1	-0.879	-0.928	44.737	0.070	0.070	0.000	0.000	0.000	0.000
107	A	1502	GLN	0	-0.062	-0.043	40.461	0.002	0.002	0.000	0.000	0.000	0.000
108	A	1503	MET	0	-0.018	-0.008	45.257	0.001	0.001	0.000	0.000	0.000	0.000
109	A	1504	GLU	-1	-0.933	-0.962	48.011	0.059	0.059	0.000	0.000	0.000	0.000
110	A	1505	GLU	-1	-0.940	-0.974	46.692	0.068	0.068	0.000	0.000	0.000	0.000
111	A	1506	ALA	0	0.000	-0.008	47.210	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	1507	GLN	0	-0.043	-0.018	49.167	0.001	0.001	0.000	0.000	0.000	0.000
113	A	1508	ARG	1	0.952	0.978	50.316	-0.064	-0.064	0.000	0.000	0.000	0.000
114	A	1509	LEU	0	0.025	0.013	49.050	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	1510	LYS	1	0.866	0.936	52.331	-0.068	-0.068	0.000	0.000	0.000	0.000
116	A	1511	SER	0	0.023	0.013	54.069	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	1512	ASP	-1	-0.904	-0.961	54.922	0.056	0.056	0.000	0.000	0.000	0.000
118	A	1513	ILE	0	-0.072	-0.052	51.398	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	1514	GLU	-1	-0.854	-0.919	56.027	0.058	0.058	0.000	0.000	0.000	0.000
120	A	1515	ARG	1	0.922	0.977	58.118	-0.054	-0.054	0.000	0.000	0.000	0.000
121	A	1516	ARG	1	0.932	0.969	52.801	-0.068	-0.068	0.000	0.000	0.000	0.000
122	A	1517	GLY	0	0.023	0.006	59.724	0.000	0.000	0.000	0.000	0.000	0.000
123	A	1518	VAL	0	0.032	0.016	60.694	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	1519	SER	0	-0.049	-0.028	62.765	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	1520	ILE	0	-0.037	-0.015	59.632	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	1521	ALA	0	0.058	0.029	63.082	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	1522	GLY	0	0.010	0.011	65.647	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	1523	LEU	0	-0.088	-0.042	63.149	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	1524	LEU	0	0.036	-0.002	63.149	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	1525	ALA	0	0.015	0.017	67.142	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	1526	LYS	1	0.873	0.935	70.317	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	1527	ASN	0	-0.062	-0.035	68.343	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1528	LEU	0	-0.014	0.008	65.459	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1529	SER	0	0.040	0.024	70.177	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	1530	ALA	0	0.056	0.006	70.856	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1531	ASP	-1	-0.889	-0.940	70.902	0.046	0.046	0.000	0.000	0.000	0.000
137	A	1532	MET	0	0.006	0.007	67.282	0.002	0.002	0.000	0.000	0.000	0.000
138	A	1533	CYS	0	-0.053	-0.018	66.338	0.002	0.002	0.000	0.000	0.000	0.000
139	A	1534	ALA	0	0.034	0.024	66.352	0.001	0.001	0.000	0.000	0.000	0.000
140	A	1535	ASP	-1	-0.880	-0.943	64.703	0.056	0.056	0.000	0.000	0.000	0.000
141	A	1536	TYR	0	-0.066	-0.035	59.224	0.004	0.004	0.000	0.000	0.000	0.000
142	A	1537	ASP	-1	-0.887	-0.949	61.623	0.055	0.055	0.000	0.000	0.000	0.000
143	A	1538	TYR	0	-0.030	-0.019	60.907	0.003	0.003	0.000	0.000	0.000	0.000
144	A	1539	PHE	0	-0.011	-0.010	55.301	0.003	0.003	0.000	0.000	0.000	0.000
145	A	1540	ILE	0	-0.020	-0.007	55.990	0.004	0.004	0.000	0.000	0.000	0.000
146	A	1541	ASN	0	0.013	-0.001	56.931	0.004	0.004	0.000	0.000	0.000	0.000
147	A	1542	MET	0	-0.036	-0.009	56.341	0.002	0.002	0.000	0.000	0.000	0.000
148	A	1543	LYS	1	0.967	0.991	50.335	-0.084	-0.084	0.000	0.000	0.000	0.000
149	A	1544	ALA	0	-0.008	-0.010	52.821	0.004	0.004	0.000	0.000	0.000	0.000
150	A	1545	LYS	1	0.911	0.958	52.786	-0.072	-0.072	0.000	0.000	0.000	0.000
151	A	1546	LEU	0	0.026	0.014	51.778	0.003	0.003	0.000	0.000	0.000	0.000
152	A	1547	ILE	0	-0.036	-0.010	47.572	0.005	0.005	0.000	0.000	0.000	0.000
153	A	1548	ALA	0	-0.038	-0.018	48.379	0.005	0.005	0.000	0.000	0.000	0.000
154	A	1549	ASP	-1	-0.840	-0.928	49.196	0.086	0.086	0.000	0.000	0.000	0.000
155	A	1550	ALA	0	0.001	0.001	46.245	0.004	0.004	0.000	0.000	0.000	0.000
156	A	1551	ARG	1	0.911	0.949	41.869	-0.112	-0.112	0.000	0.000	0.000	0.000
157	A	1552	ASP	-1	-0.871	-0.933	44.749	0.102	0.102	0.000	0.000	0.000	0.000
158	A	1553	LEU	0	0.026	-0.001	45.742	0.003	0.003	0.000	0.000	0.000	0.000
159	A	1554	ALA	0	-0.014	-0.001	41.215	0.006	0.006	0.000	0.000	0.000	0.000
160	A	1555	VAL	0	-0.053	-0.035	41.090	0.008	0.008	0.000	0.000	0.000	0.000
161	A	1556	ARG	1	0.938	0.964	41.555	-0.095	-0.095	0.000	0.000	0.000	0.000
162	A	1557	ILE	0	-0.001	0.009	39.309	0.001	0.001	0.000	0.000	0.000	0.000
163	A	1558	LYS	1	0.951	0.984	37.218	-0.143	-0.143	0.000	0.000	0.000	0.000
164	A	1559	GLY	0	0.051	0.037	37.645	0.005	0.005	0.000	0.000	0.000	0.000
165	A	1560	SER	0	-0.038	-0.029	39.199	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1561	GLU	-1	-0.961	-0.979	35.491	0.184	0.184	0.000	0.000	0.000	0.000
167	A	1562	GLU	-1	-0.943	-0.971	34.437	0.180	0.180	0.000	0.000	0.000	0.000
168	A	1563	GLN	0	-0.051	-0.028	35.456	0.003	0.003	0.000	0.000	0.000	0.000
169	A	1564	LEU	0	0.015	0.014	35.407	0.001	0.001	0.000	0.000	0.000	0.000
170	A	1565	SER	0	-0.027	-0.022	31.605	0.006	0.006	0.000	0.000	0.000	0.000
171	A	1566	SER	0	-0.014	0.002	32.751	0.001	0.001	0.000	0.000	0.000	0.000
172	A	1567	LEU	0	-0.053	-0.035	33.934	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	1568	SER	0	-0.124	-0.058	32.434	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	1569	ASP	-1	-0.937	-0.954	30.677	0.218	0.218	0.000	0.000	0.000	0.000
175	A	1570	ALA	0	-0.060	-0.026	32.177	-0.005	-0.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1396:THR)