FMO DATABASE

FMODB ID: Z6NZN

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	OptAll
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	-1183031.342115
FMO2-HF: Nuclear repulsion	1113415.474541
FMO2-HF: Total energy	-69615.867574
FMO2-MP2: Total energy	-69817.191962

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.
-17.295	-11.554	2.2	-3.425	-4.515	-0.02

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 : 0.009 / q_NPA : 0.000

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	0.064	0.015	3.850	-0.415	1.396	-0.003	-0.760	-1.047	0.004
4	A	1399	ILE	0	0.024	0.014	4.900	-0.407	-0.270	-0.001	-0.009	-0.127	0.000
5	A	1400	LYS	1	0.937	0.972	4.568	-2.698	-2.575	-0.001	-0.011	-0.110	0.000
6	A	1401	GLN	0	0.023	0.010	2.193	-14.184	-10.632	2.206	-2.626	-3.133	-0.024
7	A	1402	LYS	1	0.999	0.994	4.330	0.458	0.576	-0.001	-0.019	-0.098	0.000
8	A	1403	MET	0	-0.014	0.005	8.001	-0.061	-0.061	0.000	0.000	0.000	0.000
9	A	1404	ASP	-1	-0.898	-0.950	6.061	0.727	0.727	0.000	0.000	0.000	0.000
10	A	1405	GLU	-1	-0.911	-0.956	6.831	-2.406	-2.406	0.000	0.000	0.000	0.000
11	A	1406	LEU	0	0.000	0.003	9.799	0.092	0.092	0.000	0.000	0.000	0.000
12	A	1407	ILE	0	0.028	0.008	11.633	0.014	0.014	0.000	0.000	0.000	0.000
13	A	1408	LYS	1	0.954	1.002	11.428	0.881	0.881	0.000	0.000	0.000	0.000
14	A	1409	HIS	0	-0.029	-0.034	13.494	-0.021	-0.021	0.000	0.000	0.000	0.000
15	A	1410	LEU	0	0.005	-0.002	15.893	0.033	0.033	0.000	0.000	0.000	0.000
16	A	1411	ASN	0	-0.024	-0.021	16.316	0.034	0.034	0.000	0.000	0.000	0.000
17	A	1412	GLN	0	-0.009	-0.001	15.672	-0.030	-0.030	0.000	0.000	0.000	0.000
18	A	1413	LYS	1	0.994	1.000	19.522	0.172	0.172	0.000	0.000	0.000	0.000
19	A	1414	ILE	0	0.007	0.012	21.576	0.020	0.020	0.000	0.000	0.000	0.000
20	A	1415	VAL	0	-0.013	-0.008	21.954	0.014	0.014	0.000	0.000	0.000	0.000
21	A	1416	SER	0	-0.037	-0.027	23.975	0.003	0.003	0.000	0.000	0.000	0.000
22	A	1417	LEU	0	0.025	0.015	25.366	0.010	0.010	0.000	0.000	0.000	0.000
23	A	1418	LYS	1	0.944	0.974	26.782	0.075	0.075	0.000	0.000	0.000	0.000
24	A	1419	ARG	1	0.928	0.975	25.959	0.174	0.174	0.000	0.000	0.000	0.000
25	A	1420	GLU	-1	-0.901	-0.948	30.163	-0.115	-0.115	0.000	0.000	0.000	0.000
26	A	1421	GLN	0	0.009	-0.006	31.561	0.004	0.004	0.000	0.000	0.000	0.000
27	A	1422	GLN	0	-0.085	-0.050	33.020	0.010	0.010	0.000	0.000	0.000	0.000
28	A	1423	THR	0	0.006	0.000	34.592	0.002	0.002	0.000	0.000	0.000	0.000
29	A	1424	ILE	0	0.059	0.032	35.737	0.004	0.004	0.000	0.000	0.000	0.000
30	A	1425	SER	0	0.030	0.021	37.676	0.007	0.007	0.000	0.000	0.000	0.000
31	A	1426	GLU	-1	-0.922	-0.940	37.741	-0.078	-0.078	0.000	0.000	0.000	0.000
32	A	1427	GLU	-1	-0.926	-0.969	39.950	-0.073	-0.073	0.000	0.000	0.000	0.000
33	A	1428	CYS	0	-0.047	-0.025	41.676	0.004	0.004	0.000	0.000	0.000	0.000
34	A	1429	SER	0	-0.024	-0.022	42.928	0.004	0.004	0.000	0.000	0.000	0.000
35	A	1430	ALA	0	-0.059	-0.024	45.258	0.002	0.002	0.000	0.000	0.000	0.000
36	A	1431	ASN	0	-0.038	-0.031	46.714	0.001	0.001	0.000	0.000	0.000	0.000
37	A	1432	ASP	-1	-0.826	-0.916	47.433	-0.035	-0.035	0.000	0.000	0.000	0.000
38	A	1433	ARG	1	0.881	0.948	48.730	0.046	0.046	0.000	0.000	0.000	0.000
39	A	1434	LEU	0	0.056	0.036	51.397	0.002	0.002	0.000	0.000	0.000	0.000
40	A	1435	GLY	0	0.025	0.008	52.616	0.002	0.002	0.000	0.000	0.000	0.000
41	A	1436	GLN	0	-0.069	-0.039	51.106	0.003	0.003	0.000	0.000	0.000	0.000
42	A	1437	ASP	-1	-0.891	-0.940	55.800	-0.034	-0.034	0.000	0.000	0.000	0.000
43	A	1438	LEU	0	-0.044	-0.028	56.477	0.002	0.002	0.000	0.000	0.000	0.000
44	A	1439	PHE	0	-0.035	-0.016	58.378	0.002	0.002	0.000	0.000	0.000	0.000
45	A	1440	ALA	0	0.008	0.009	59.966	0.002	0.002	0.000	0.000	0.000	0.000
46	A	1441	LYS	1	0.876	0.918	61.544	0.029	0.029	0.000	0.000	0.000	0.000
47	A	1442	LEU	0	-0.042	-0.005	62.996	0.001	0.001	0.000	0.000	0.000	0.000
48	A	1443	ALA	0	0.006	-0.005	64.152	0.001	0.001	0.000	0.000	0.000	0.000
49	A	1444	GLU	-1	-0.909	-0.951	64.980	-0.023	-0.023	0.000	0.000	0.000	0.000
50	A	1445	LYS	1	0.877	0.942	67.590	0.026	0.026	0.000	0.000	0.000	0.000
51	A	1446	VAL	0	-0.032	-0.003	67.174	0.000	0.000	0.000	0.000	0.000	0.000
52	A	1447	ARG	1	0.883	0.925	69.754	0.014	0.014	0.000	0.000	0.000	0.000
53	A	1448	PRO	0	0.079	0.015	67.640	0.000	0.000	0.000	0.000	0.000	0.000
54	A	1449	SER	0	-0.024	-0.022	66.693	0.000	0.000	0.000	0.000	0.000	0.000
55	A	1450	GLU	-1	-0.775	-0.855	66.594	-0.015	-0.015	0.000	0.000	0.000	0.000
56	A	1451	ALA	0	0.055	0.038	64.225	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	1452	SER	0	-0.006	-0.011	62.450	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	1453	LYS	1	0.920	0.977	61.744	0.012	0.012	0.000	0.000	0.000	0.000
59	A	1454	PHE	0	0.029	0.019	58.429	0.000	0.000	0.000	0.000	0.000	0.000
60	A	1455	ARG	1	0.954	0.982	57.248	0.016	0.016	0.000	0.000	0.000	0.000
61	A	1456	THR	0	-0.003	-0.020	57.031	0.000	0.000	0.000	0.000	0.000	0.000
62	A	1457	HIS	0	-0.021	-0.002	57.153	0.002	0.002	0.000	0.000	0.000	0.000
63	A	1458	VAL	0	0.011	0.004	53.284	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	1459	ASP	-1	-0.863	-0.940	52.805	-0.020	-0.020	0.000	0.000	0.000	0.000
65	A	1460	ALA	0	-0.030	-0.012	52.265	0.000	0.000	0.000	0.000	0.000	0.000
66	A	1461	VAL	0	0.009	0.006	51.056	0.000	0.000	0.000	0.000	0.000	0.000
67	A	1462	GLY	0	0.055	0.044	48.614	-0.001	-0.001	0.000	0.000	0.000	0.000
68	A	1463	ASN	0	-0.044	-0.030	47.809	0.001	0.001	0.000	0.000	0.000	0.000
69	A	1464	ILE	0	-0.004	-0.005	48.635	0.001	0.001	0.000	0.000	0.000	0.000
70	A	1465	THR	0	-0.001	-0.007	45.245	0.000	0.000	0.000	0.000	0.000	0.000
71	A	1466	SER	0	0.009	-0.006	44.193	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	1467	LEU	0	-0.045	-0.008	44.286	0.002	0.002	0.000	0.000	0.000	0.000
73	A	1468	LEU	0	-0.002	-0.010	45.843	0.002	0.002	0.000	0.000	0.000	0.000
74	A	1469	LEU	0	0.012	0.023	40.912	0.001	0.001	0.000	0.000	0.000	0.000
75	A	1470	SER	0	0.106	0.062	40.812	0.003	0.003	0.000	0.000	0.000	0.000
76	A	1471	LEU	0	-0.073	-0.023	41.771	0.005	0.005	0.000	0.000	0.000	0.000
77	A	1472	SER	0	-0.044	-0.030	41.933	0.001	0.001	0.000	0.000	0.000	0.000
78	A	1473	GLU	-1	-0.902	-0.963	37.396	-0.018	-0.018	0.000	0.000	0.000	0.000
79	A	1474	ARG	1	0.884	0.913	38.395	0.002	0.002	0.000	0.000	0.000	0.000
80	A	1475	LEU	0	0.001	0.022	40.413	0.004	0.004	0.000	0.000	0.000	0.000
81	A	1476	ALA	0	0.037	0.017	37.348	0.002	0.002	0.000	0.000	0.000	0.000
82	A	1477	GLN	0	-0.004	0.006	32.499	0.007	0.007	0.000	0.000	0.000	0.000
83	A	1478	THR	0	-0.040	-0.006	36.984	0.007	0.007	0.000	0.000	0.000	0.000
84	A	1479	GLU	-1	-0.894	-0.963	39.719	0.014	0.014	0.000	0.000	0.000	0.000
85	A	1480	SER	0	-0.002	-0.005	34.290	0.004	0.004	0.000	0.000	0.000	0.000
86	A	1481	SER	0	-0.034	-0.018	35.480	0.009	0.009	0.000	0.000	0.000	0.000
87	A	1482	LEU	0	-0.015	-0.018	36.969	0.006	0.006	0.000	0.000	0.000	0.000
88	A	1483	GLU	-1	-0.909	-0.956	35.145	0.009	0.009	0.000	0.000	0.000	0.000
89	A	1484	THR	0	-0.048	-0.014	32.978	0.004	0.004	0.000	0.000	0.000	0.000
90	A	1485	ARG	1	0.810	0.864	34.310	-0.055	-0.055	0.000	0.000	0.000	0.000
91	A	1486	GLN	0	0.019	0.011	38.317	0.006	0.006	0.000	0.000	0.000	0.000
92	A	1487	GLN	0	-0.027	-0.023	33.806	0.002	0.002	0.000	0.000	0.000	0.000
93	A	1488	GLU	-1	-0.828	-0.876	33.859	0.075	0.075	0.000	0.000	0.000	0.000
94	A	1489	ARG	1	0.805	0.869	36.188	-0.035	-0.035	0.000	0.000	0.000	0.000
95	A	1490	GLY	0	0.044	0.028	39.281	0.001	0.001	0.000	0.000	0.000	0.000
96	A	1491	ALA	0	0.001	0.011	34.966	0.001	0.001	0.000	0.000	0.000	0.000
97	A	1492	LEU	0	-0.043	-0.036	36.674	0.006	0.006	0.000	0.000	0.000	0.000
98	A	1493	GLU	-1	-0.838	-0.884	38.926	0.045	0.045	0.000	0.000	0.000	0.000
99	A	1494	SER	0	0.027	0.003	38.474	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	1495	LYS	1	0.916	0.961	35.664	-0.100	-0.100	0.000	0.000	0.000	0.000
101	A	1496	ARG	1	0.789	0.866	39.482	-0.050	-0.050	0.000	0.000	0.000	0.000
102	A	1497	ASP	-1	-0.788	-0.862	43.068	0.048	0.048	0.000	0.000	0.000	0.000
103	A	1498	LEU	0	0.036	0.023	38.730	0.001	0.001	0.000	0.000	0.000	0.000
104	A	1499	LEU	0	-0.039	-0.021	40.186	0.002	0.002	0.000	0.000	0.000	0.000
105	A	1500	TYR	0	-0.020	-0.015	43.423	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	1501	GLU	-1	-0.870	-0.931	44.285	0.054	0.054	0.000	0.000	0.000	0.000
107	A	1502	GLN	0	-0.045	-0.030	40.242	0.001	0.001	0.000	0.000	0.000	0.000
108	A	1503	MET	0	-0.022	-0.014	45.351	0.002	0.002	0.000	0.000	0.000	0.000
109	A	1504	GLU	-1	-0.854	-0.905	48.168	0.045	0.045	0.000	0.000	0.000	0.000
110	A	1505	GLU	-1	-0.840	-0.899	47.511	0.053	0.053	0.000	0.000	0.000	0.000
111	A	1506	ALA	0	-0.024	-0.014	47.451	0.000	0.000	0.000	0.000	0.000	0.000
112	A	1507	GLN	0	-0.032	-0.025	49.365	0.002	0.002	0.000	0.000	0.000	0.000
113	A	1508	ARG	1	0.789	0.868	50.520	-0.052	-0.052	0.000	0.000	0.000	0.000
114	A	1509	LEU	0	0.018	-0.001	49.079	-0.001	-0.001	0.000	0.000	0.000	0.000
115	A	1510	LYS	1	0.854	0.933	52.400	-0.058	-0.058	0.000	0.000	0.000	0.000
116	A	1511	SER	0	0.047	-0.004	54.197	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	1512	ASP	-1	-0.896	-0.925	54.990	0.047	0.047	0.000	0.000	0.000	0.000
118	A	1513	ILE	0	-0.072	-0.039	51.620	0.000	0.000	0.000	0.000	0.000	0.000
119	A	1514	GLU	-1	-0.821	-0.888	56.278	0.052	0.052	0.000	0.000	0.000	0.000
120	A	1515	ARG	1	0.853	0.912	58.192	-0.047	-0.047	0.000	0.000	0.000	0.000
121	A	1516	ARG	1	0.959	0.992	53.194	-0.062	-0.062	0.000	0.000	0.000	0.000
122	A	1517	GLY	0	0.033	0.014	59.869	0.000	0.000	0.000	0.000	0.000	0.000
123	A	1518	VAL	0	0.013	0.004	60.969	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	1519	SER	0	-0.045	-0.028	62.847	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	1520	ILE	0	-0.029	-0.013	59.884	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	1521	ALA	0	0.049	0.029	63.373	0.000	0.000	0.000	0.000	0.000	0.000
127	A	1522	GLY	0	-0.001	0.000	66.044	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	1523	LEU	0	-0.072	-0.031	63.574	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	1524	LEU	0	0.037	0.006	63.395	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	1525	ALA	0	0.036	0.013	67.433	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	1526	LYS	1	0.856	0.940	70.552	-0.039	-0.039	0.000	0.000	0.000	0.000
132	A	1527	ASN	0	-0.086	-0.054	68.800	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1528	LEU	0	-0.013	0.009	66.002	0.001	0.001	0.000	0.000	0.000	0.000
134	A	1529	SER	0	-0.007	-0.028	70.757	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	1530	ALA	0	0.032	0.004	71.373	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1531	ASP	-1	-0.813	-0.879	71.306	0.044	0.044	0.000	0.000	0.000	0.000
137	A	1532	MET	0	0.046	0.018	67.935	0.002	0.002	0.000	0.000	0.000	0.000
138	A	1533	CYS	0	-0.074	-0.024	66.739	0.002	0.002	0.000	0.000	0.000	0.000
139	A	1534	ALA	0	0.027	0.014	66.628	0.001	0.001	0.000	0.000	0.000	0.000
140	A	1535	ASP	-1	-0.882	-0.940	64.963	0.054	0.054	0.000	0.000	0.000	0.000
141	A	1536	TYR	0	-0.052	-0.024	59.998	0.004	0.004	0.000	0.000	0.000	0.000
142	A	1537	ASP	-1	-0.887	-0.952	61.893	0.052	0.052	0.000	0.000	0.000	0.000
143	A	1538	TYR	0	-0.021	-0.008	61.185	0.002	0.002	0.000	0.000	0.000	0.000
144	A	1539	PHE	0	0.001	-0.003	55.535	0.003	0.003	0.000	0.000	0.000	0.000
145	A	1540	ILE	0	-0.020	-0.010	55.993	0.004	0.004	0.000	0.000	0.000	0.000
146	A	1541	ASN	0	-0.030	-0.029	57.157	0.002	0.002	0.000	0.000	0.000	0.000
147	A	1542	MET	0	-0.007	0.010	57.147	0.001	0.001	0.000	0.000	0.000	0.000
148	A	1543	LYS	1	0.954	0.976	50.350	-0.080	-0.080	0.000	0.000	0.000	0.000
149	A	1544	ALA	0	-0.018	-0.011	53.073	0.004	0.004	0.000	0.000	0.000	0.000
150	A	1545	LYS	1	0.841	0.898	53.254	-0.068	-0.068	0.000	0.000	0.000	0.000
151	A	1546	LEU	0	0.031	0.009	52.098	0.002	0.002	0.000	0.000	0.000	0.000
152	A	1547	ILE	0	-0.035	-0.016	47.980	0.005	0.005	0.000	0.000	0.000	0.000
153	A	1548	ALA	0	-0.014	-0.005	48.652	0.004	0.004	0.000	0.000	0.000	0.000
154	A	1549	ASP	-1	-0.796	-0.876	49.697	0.078	0.078	0.000	0.000	0.000	0.000
155	A	1550	ALA	0	-0.001	-0.003	46.548	0.003	0.003	0.000	0.000	0.000	0.000
156	A	1551	ARG	1	0.903	0.948	42.304	-0.100	-0.100	0.000	0.000	0.000	0.000
157	A	1552	ASP	-1	-0.785	-0.861	45.139	0.092	0.092	0.000	0.000	0.000	0.000
158	A	1553	LEU	0	0.013	0.012	46.034	0.003	0.003	0.000	0.000	0.000	0.000
159	A	1554	ALA	0	-0.009	-0.004	41.609	0.005	0.005	0.000	0.000	0.000	0.000
160	A	1555	VAL	0	-0.043	-0.011	41.059	0.008	0.008	0.000	0.000	0.000	0.000
161	A	1556	ARG	1	0.861	0.883	41.926	-0.087	-0.087	0.000	0.000	0.000	0.000
162	A	1557	ILE	0	-0.017	0.013	39.661	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1558	LYS	1	0.921	0.973	36.852	-0.141	-0.141	0.000	0.000	0.000	0.000
164	A	1559	GLY	0	0.070	0.042	38.058	0.004	0.004	0.000	0.000	0.000	0.000
165	A	1560	SER	0	-0.038	-0.034	39.963	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	1561	GLU	-1	-0.930	-0.973	35.676	0.167	0.167	0.000	0.000	0.000	0.000
167	A	1562	GLU	-1	-0.932	-0.956	34.895	0.151	0.151	0.000	0.000	0.000	0.000
168	A	1563	GLN	0	-0.027	0.006	35.747	0.000	0.000	0.000	0.000	0.000	0.000
169	A	1564	LEU	0	-0.011	0.002	35.778	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1565	SER	0	-0.037	-0.037	31.867	0.004	0.004	0.000	0.000	0.000	0.000
171	A	1566	SER	0	-0.011	-0.023	33.120	0.000	0.000	0.000	0.000	0.000	0.000
172	A	1567	LEU	0	-0.031	-0.019	34.147	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	1568	SER	0	-0.086	-0.055	32.850	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	1569	ASP	-1	-0.940	-0.955	29.664	0.212	0.212	0.000	0.000	0.000	0.000
175	A	1570	ALA	0	-0.110	-0.045	32.096	-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)