FMO DATABASE

FMODB ID: 6NG4Z

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	OptHSide
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	-1183395.608602
FMO2-HF: Nuclear repulsion	1113780.433711
FMO2-HF: Total energy	-69615.17489
FMO2-MP2: Total energy	-69816.805797

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.
-8.373	-4.708	0.017	-1.533	-2.148	0.002

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 : 0.016 / 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	0.052	0.016	3.809	-0.796	1.185	-0.016	-0.923	-1.042	0.005
4	A	1399	ILE	0	0.045	0.021	5.295	-0.155	-0.059	-0.001	-0.005	-0.089	0.000
5	A	1400	LYS	1	0.962	0.979	4.684	-3.163	-3.047	-0.001	-0.007	-0.107	0.000
6	A	1401	GLN	0	0.025	0.013	3.132	-4.615	-3.208	0.036	-0.596	-0.848	-0.003
7	A	1402	LYS	1	0.970	0.978	5.042	0.161	0.226	-0.001	-0.002	-0.062	0.000
8	A	1403	MET	0	-0.026	-0.003	8.541	-0.109	-0.109	0.000	0.000	0.000	0.000
9	A	1404	ASP	-1	-0.898	-0.942	6.481	0.602	0.602	0.000	0.000	0.000	0.000
10	A	1405	GLU	-1	-0.905	-0.958	7.686	-1.623	-1.623	0.000	0.000	0.000	0.000
11	A	1406	LEU	0	0.013	0.009	10.405	0.038	0.038	0.000	0.000	0.000	0.000
12	A	1407	ILE	0	0.032	0.009	12.160	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	1408	LYS	1	0.948	0.996	12.161	0.625	0.625	0.000	0.000	0.000	0.000
14	A	1409	HIS	0	-0.019	-0.014	14.238	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	1410	LEU	0	-0.001	-0.008	16.504	0.016	0.016	0.000	0.000	0.000	0.000
16	A	1411	ASN	0	-0.022	-0.023	16.446	0.017	0.017	0.000	0.000	0.000	0.000
17	A	1412	GLN	0	-0.013	-0.007	16.619	-0.011	-0.011	0.000	0.000	0.000	0.000
18	A	1413	LYS	1	0.998	0.998	20.140	0.099	0.099	0.000	0.000	0.000	0.000
19	A	1414	ILE	0	0.009	0.012	22.077	0.014	0.014	0.000	0.000	0.000	0.000
20	A	1415	VAL	0	-0.023	-0.006	22.524	0.008	0.008	0.000	0.000	0.000	0.000
21	A	1416	SER	0	-0.026	-0.027	24.454	0.001	0.001	0.000	0.000	0.000	0.000
22	A	1417	LEU	0	0.011	0.010	26.006	0.006	0.006	0.000	0.000	0.000	0.000
23	A	1418	LYS	1	0.963	0.982	26.763	0.030	0.030	0.000	0.000	0.000	0.000
24	A	1419	ARG	1	0.922	0.970	26.297	0.130	0.130	0.000	0.000	0.000	0.000
25	A	1420	GLU	-1	-0.898	-0.948	30.673	-0.078	-0.078	0.000	0.000	0.000	0.000
26	A	1421	GLN	0	0.006	-0.001	32.235	0.004	0.004	0.000	0.000	0.000	0.000
27	A	1422	GLN	0	-0.077	-0.048	33.521	0.009	0.009	0.000	0.000	0.000	0.000
28	A	1423	THR	0	-0.014	-0.009	35.002	0.000	0.000	0.000	0.000	0.000	0.000
29	A	1424	ILE	0	0.066	0.027	36.437	0.003	0.003	0.000	0.000	0.000	0.000
30	A	1425	SER	0	0.017	0.021	38.029	0.006	0.006	0.000	0.000	0.000	0.000
31	A	1426	GLU	-1	-0.914	-0.949	38.323	-0.055	-0.055	0.000	0.000	0.000	0.000
32	A	1427	GLU	-1	-0.946	-0.974	40.742	-0.051	-0.051	0.000	0.000	0.000	0.000
33	A	1428	CYS	0	-0.047	-0.030	42.120	0.003	0.003	0.000	0.000	0.000	0.000
34	A	1429	SER	0	-0.019	-0.007	43.620	0.003	0.003	0.000	0.000	0.000	0.000
35	A	1430	ALA	0	-0.040	-0.017	45.685	0.002	0.002	0.000	0.000	0.000	0.000
36	A	1431	ASN	0	-0.018	-0.011	47.261	0.001	0.001	0.000	0.000	0.000	0.000
37	A	1432	ASP	-1	-0.855	-0.931	48.400	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	1433	ARG	1	0.888	0.947	49.527	0.032	0.032	0.000	0.000	0.000	0.000
39	A	1434	LEU	0	0.027	0.024	51.809	0.001	0.001	0.000	0.000	0.000	0.000
40	A	1435	GLY	0	0.019	0.008	53.104	0.001	0.001	0.000	0.000	0.000	0.000
41	A	1436	GLN	0	-0.050	-0.036	51.656	0.001	0.001	0.000	0.000	0.000	0.000
42	A	1437	ASP	-1	-0.888	-0.934	56.291	-0.024	-0.024	0.000	0.000	0.000	0.000
43	A	1438	LEU	0	-0.059	-0.039	56.841	0.001	0.001	0.000	0.000	0.000	0.000
44	A	1439	PHE	0	-0.036	-0.028	59.001	0.002	0.002	0.000	0.000	0.000	0.000
45	A	1440	ALA	0	0.039	0.031	60.560	0.001	0.001	0.000	0.000	0.000	0.000
46	A	1441	LYS	1	0.950	0.962	62.432	0.021	0.021	0.000	0.000	0.000	0.000
47	A	1442	LEU	0	-0.041	-0.014	63.473	0.001	0.001	0.000	0.000	0.000	0.000
48	A	1443	ALA	0	-0.009	-0.015	64.427	0.001	0.001	0.000	0.000	0.000	0.000
49	A	1444	GLU	-1	-0.960	-0.968	66.192	-0.014	-0.014	0.000	0.000	0.000	0.000
50	A	1445	LYS	1	0.841	0.922	68.370	0.018	0.018	0.000	0.000	0.000	0.000
51	A	1446	VAL	0	-0.033	-0.006	67.694	0.000	0.000	0.000	0.000	0.000	0.000
52	A	1447	ARG	1	0.883	0.935	70.405	0.007	0.007	0.000	0.000	0.000	0.000
53	A	1448	PRO	0	0.090	0.030	68.559	0.000	0.000	0.000	0.000	0.000	0.000
54	A	1449	SER	0	0.001	-0.003	67.424	0.000	0.000	0.000	0.000	0.000	0.000
55	A	1450	GLU	-1	-0.827	-0.907	67.178	-0.007	-0.007	0.000	0.000	0.000	0.000
56	A	1451	ALA	0	0.074	0.051	64.770	0.000	0.000	0.000	0.000	0.000	0.000
57	A	1452	SER	0	0.005	-0.012	63.120	0.000	0.000	0.000	0.000	0.000	0.000
58	A	1453	LYS	1	0.927	0.982	62.402	0.004	0.004	0.000	0.000	0.000	0.000
59	A	1454	PHE	0	0.038	0.023	58.885	0.000	0.000	0.000	0.000	0.000	0.000
60	A	1455	ARG	1	0.947	0.975	57.812	0.006	0.006	0.000	0.000	0.000	0.000
61	A	1456	THR	0	0.004	-0.012	57.600	0.000	0.000	0.000	0.000	0.000	0.000
62	A	1457	HIS	0	-0.013	-0.001	57.637	0.002	0.002	0.000	0.000	0.000	0.000
63	A	1458	VAL	0	-0.004	-0.011	54.304	0.000	0.000	0.000	0.000	0.000	0.000
64	A	1459	ASP	-1	-0.874	-0.931	53.321	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	1460	ALA	0	-0.054	-0.016	52.768	0.001	0.001	0.000	0.000	0.000	0.000
66	A	1461	VAL	0	0.023	0.010	51.441	0.001	0.001	0.000	0.000	0.000	0.000
67	A	1462	GLY	0	0.067	0.053	49.178	0.000	0.000	0.000	0.000	0.000	0.000
68	A	1463	ASN	0	-0.031	-0.035	48.562	0.002	0.002	0.000	0.000	0.000	0.000
69	A	1464	ILE	0	-0.008	-0.005	49.180	0.002	0.002	0.000	0.000	0.000	0.000
70	A	1465	THR	0	-0.010	-0.012	45.814	0.000	0.000	0.000	0.000	0.000	0.000
71	A	1466	SER	0	0.000	-0.007	44.790	0.000	0.000	0.000	0.000	0.000	0.000
72	A	1467	LEU	0	-0.046	-0.013	44.927	0.002	0.002	0.000	0.000	0.000	0.000
73	A	1468	LEU	0	0.005	-0.008	46.385	0.002	0.002	0.000	0.000	0.000	0.000
74	A	1469	LEU	0	0.035	0.030	41.649	0.001	0.001	0.000	0.000	0.000	0.000
75	A	1470	SER	0	0.075	0.056	41.493	0.003	0.003	0.000	0.000	0.000	0.000
76	A	1471	LEU	0	-0.067	-0.033	42.318	0.004	0.004	0.000	0.000	0.000	0.000
77	A	1472	SER	0	-0.036	-0.021	42.664	0.002	0.002	0.000	0.000	0.000	0.000
78	A	1473	GLU	-1	-0.904	-0.961	38.074	0.007	0.007	0.000	0.000	0.000	0.000
79	A	1474	ARG	1	0.877	0.916	39.301	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	1475	LEU	0	-0.013	0.021	40.880	0.004	0.004	0.000	0.000	0.000	0.000
81	A	1476	ALA	0	0.051	0.022	38.326	0.003	0.003	0.000	0.000	0.000	0.000
82	A	1477	GLN	0	0.011	0.000	32.688	0.007	0.007	0.000	0.000	0.000	0.000
83	A	1478	THR	0	-0.022	-0.010	37.443	0.007	0.007	0.000	0.000	0.000	0.000
84	A	1479	GLU	-1	-0.898	-0.959	40.156	0.034	0.034	0.000	0.000	0.000	0.000
85	A	1480	SER	0	-0.042	-0.011	34.943	0.002	0.002	0.000	0.000	0.000	0.000
86	A	1481	SER	0	-0.025	-0.019	35.861	0.009	0.009	0.000	0.000	0.000	0.000
87	A	1482	LEU	0	-0.019	-0.018	37.305	0.006	0.006	0.000	0.000	0.000	0.000
88	A	1483	GLU	-1	-0.921	-0.968	35.207	0.038	0.038	0.000	0.000	0.000	0.000
89	A	1484	THR	0	-0.030	-0.009	33.358	0.003	0.003	0.000	0.000	0.000	0.000
90	A	1485	ARG	1	0.773	0.852	34.859	-0.083	-0.083	0.000	0.000	0.000	0.000
91	A	1486	GLN	0	-0.004	0.011	38.751	0.003	0.003	0.000	0.000	0.000	0.000
92	A	1487	GLN	0	-0.016	-0.017	34.142	0.004	0.004	0.000	0.000	0.000	0.000
93	A	1488	GLU	-1	-0.815	-0.872	34.259	0.101	0.101	0.000	0.000	0.000	0.000
94	A	1489	ARG	1	0.839	0.892	36.474	-0.053	-0.053	0.000	0.000	0.000	0.000
95	A	1490	GLY	0	0.041	0.025	39.736	0.000	0.000	0.000	0.000	0.000	0.000
96	A	1491	ALA	0	0.004	0.002	35.395	0.001	0.001	0.000	0.000	0.000	0.000
97	A	1492	LEU	0	-0.039	-0.032	36.682	0.004	0.004	0.000	0.000	0.000	0.000
98	A	1493	GLU	-1	-0.832	-0.888	39.029	0.061	0.061	0.000	0.000	0.000	0.000
99	A	1494	SER	0	0.043	0.025	38.792	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	1495	LYS	1	0.905	0.959	35.310	-0.125	-0.125	0.000	0.000	0.000	0.000
101	A	1496	ARG	1	0.817	0.891	39.425	-0.067	-0.067	0.000	0.000	0.000	0.000
102	A	1497	ASP	-1	-0.805	-0.880	42.908	0.063	0.063	0.000	0.000	0.000	0.000
103	A	1498	LEU	0	0.024	0.012	38.347	0.000	0.000	0.000	0.000	0.000	0.000
104	A	1499	LEU	0	-0.042	-0.025	39.981	0.001	0.001	0.000	0.000	0.000	0.000
105	A	1500	TYR	0	-0.004	-0.010	43.189	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	1501	GLU	-1	-0.888	-0.932	44.563	0.066	0.066	0.000	0.000	0.000	0.000
107	A	1502	GLN	0	-0.050	-0.040	40.026	0.001	0.001	0.000	0.000	0.000	0.000
108	A	1503	MET	0	-0.019	-0.008	45.232	0.001	0.001	0.000	0.000	0.000	0.000
109	A	1504	GLU	-1	-0.877	-0.925	47.986	0.055	0.055	0.000	0.000	0.000	0.000
110	A	1505	GLU	-1	-0.866	-0.920	46.954	0.064	0.064	0.000	0.000	0.000	0.000
111	A	1506	ALA	0	-0.015	-0.017	47.157	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	1507	GLN	0	-0.040	-0.019	49.135	0.001	0.001	0.000	0.000	0.000	0.000
113	A	1508	ARG	1	0.844	0.911	50.142	-0.062	-0.062	0.000	0.000	0.000	0.000
114	A	1509	LEU	0	0.001	-0.003	48.959	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	1510	LYS	1	0.860	0.929	52.293	-0.066	-0.066	0.000	0.000	0.000	0.000
116	A	1511	SER	0	0.040	0.018	54.032	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	1512	ASP	-1	-0.858	-0.906	54.910	0.053	0.053	0.000	0.000	0.000	0.000
118	A	1513	ILE	0	-0.068	-0.046	51.307	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	1514	GLU	-1	-0.823	-0.901	55.984	0.059	0.059	0.000	0.000	0.000	0.000
120	A	1515	ARG	1	0.852	0.908	58.259	-0.053	-0.053	0.000	0.000	0.000	0.000
121	A	1516	ARG	1	0.933	0.970	52.771	-0.067	-0.067	0.000	0.000	0.000	0.000
122	A	1517	GLY	0	0.033	0.010	59.671	0.000	0.000	0.000	0.000	0.000	0.000
123	A	1518	VAL	0	0.019	0.009	60.648	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	1519	SER	0	-0.050	-0.025	62.716	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	1520	ILE	0	-0.035	-0.017	59.536	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	1521	ALA	0	0.060	0.034	63.031	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	1522	GLY	0	0.009	0.010	65.598	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	1523	LEU	0	-0.093	-0.044	63.169	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	1524	LEU	0	0.043	0.007	62.968	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	1525	ALA	0	0.018	0.017	67.088	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	1526	LYS	1	0.873	0.937	70.261	-0.041	-0.041	0.000	0.000	0.000	0.000
132	A	1527	ASN	0	-0.074	-0.044	68.256	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1528	LEU	0	-0.019	0.002	65.360	0.001	0.001	0.000	0.000	0.000	0.000
134	A	1529	SER	0	-0.008	-0.019	70.121	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	1530	ALA	0	0.064	0.015	70.802	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1531	ASP	-1	-0.834	-0.899	70.851	0.045	0.045	0.000	0.000	0.000	0.000
137	A	1532	MET	0	0.019	0.014	67.232	0.002	0.002	0.000	0.000	0.000	0.000
138	A	1533	CYS	0	-0.057	-0.016	66.285	0.002	0.002	0.000	0.000	0.000	0.000
139	A	1534	ALA	0	0.023	0.014	66.302	0.001	0.001	0.000	0.000	0.000	0.000
140	A	1535	ASP	-1	-0.881	-0.944	64.633	0.057	0.057	0.000	0.000	0.000	0.000
141	A	1536	TYR	0	-0.063	-0.030	59.413	0.004	0.004	0.000	0.000	0.000	0.000
142	A	1537	ASP	-1	-0.876	-0.944	61.574	0.055	0.055	0.000	0.000	0.000	0.000
143	A	1538	TYR	0	-0.026	-0.008	60.587	0.003	0.003	0.000	0.000	0.000	0.000
144	A	1539	PHE	0	0.001	-0.003	55.328	0.003	0.003	0.000	0.000	0.000	0.000
145	A	1540	ILE	0	-0.020	-0.009	55.668	0.004	0.004	0.000	0.000	0.000	0.000
146	A	1541	ASN	0	-0.038	-0.037	56.887	0.003	0.003	0.000	0.000	0.000	0.000
147	A	1542	MET	0	-0.008	0.006	56.674	0.001	0.001	0.000	0.000	0.000	0.000
148	A	1543	LYS	1	0.962	0.986	49.953	-0.085	-0.085	0.000	0.000	0.000	0.000
149	A	1544	ALA	0	-0.015	-0.010	52.778	0.004	0.004	0.000	0.000	0.000	0.000
150	A	1545	LYS	1	0.837	0.894	52.748	-0.074	-0.074	0.000	0.000	0.000	0.000
151	A	1546	LEU	0	0.032	0.014	51.759	0.003	0.003	0.000	0.000	0.000	0.000
152	A	1547	ILE	0	-0.042	-0.016	47.495	0.005	0.005	0.000	0.000	0.000	0.000
153	A	1548	ALA	0	-0.024	-0.009	48.341	0.005	0.005	0.000	0.000	0.000	0.000
154	A	1549	ASP	-1	-0.791	-0.874	49.163	0.085	0.085	0.000	0.000	0.000	0.000
155	A	1550	ALA	0	0.007	0.005	46.264	0.004	0.004	0.000	0.000	0.000	0.000
156	A	1551	ARG	1	0.919	0.954	42.070	-0.111	-0.111	0.000	0.000	0.000	0.000
157	A	1552	ASP	-1	-0.808	-0.884	44.718	0.103	0.103	0.000	0.000	0.000	0.000
158	A	1553	LEU	0	0.021	0.006	45.715	0.003	0.003	0.000	0.000	0.000	0.000
159	A	1554	ALA	0	-0.019	-0.006	41.169	0.006	0.006	0.000	0.000	0.000	0.000
160	A	1555	VAL	0	-0.065	-0.031	41.062	0.007	0.007	0.000	0.000	0.000	0.000
161	A	1556	ARG	1	0.887	0.913	41.532	-0.095	-0.095	0.000	0.000	0.000	0.000
162	A	1557	ILE	0	-0.008	0.016	39.375	0.001	0.001	0.000	0.000	0.000	0.000
163	A	1558	LYS	1	0.970	0.989	36.901	-0.148	-0.148	0.000	0.000	0.000	0.000
164	A	1559	GLY	0	0.057	0.039	37.626	0.006	0.006	0.000	0.000	0.000	0.000
165	A	1560	SER	0	-0.045	-0.042	39.186	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1561	GLU	-1	-0.951	-0.977	35.455	0.183	0.183	0.000	0.000	0.000	0.000
167	A	1562	GLU	-1	-0.955	-0.969	34.447	0.172	0.172	0.000	0.000	0.000	0.000
168	A	1563	GLN	0	-0.041	-0.023	35.449	0.002	0.002	0.000	0.000	0.000	0.000
169	A	1564	LEU	0	0.006	0.012	35.449	0.001	0.001	0.000	0.000	0.000	0.000
170	A	1565	SER	0	-0.015	-0.016	31.562	0.005	0.005	0.000	0.000	0.000	0.000
171	A	1566	SER	0	-0.030	-0.009	32.747	0.001	0.001	0.000	0.000	0.000	0.000
172	A	1567	LEU	0	-0.037	-0.030	33.934	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	1568	SER	0	-0.121	-0.065	32.339	-0.004	-0.004	0.000	0.000	0.000	0.000
174	A	1569	ASP	-1	-0.960	-0.956	29.870	0.235	0.235	0.000	0.000	0.000	0.000
175	A	1570	ALA	0	-0.048	-0.027	32.184	-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)