FMO DATABASE

FMODB ID: 6Y25Z

Calculation Name: 3PVE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3PVE

Chain ID: A

ChEMBL ID:

UniProt ID: A2ASQ1

Base Structure: X-ray

Registration Date: 2023-09-23

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	176
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1809363.779291
FMO2-HF: Nuclear repulsion	1743529.015065
FMO2-HF: Total energy	-65834.764226
FMO2-MP2: Total energy	-66030.466719

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:1454:SER)

Summations of interaction energy for fragment #1(A:1454:SER)

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.
-11.678	-6.948	11.044	-8.36	-7.414	-0.054

Interaction energy analysis for fragmet #1(A:1454:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.003

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	1456	PRO	0	0.032	0.007	3.827	-1.465	-0.055	-0.008	-0.585	-0.816	0.003
4	A	1457	PHE	0	-0.045	-0.020	6.095	0.671	0.671	0.000	0.000	0.000	0.000
5	A	1458	LEU	0	0.013	0.025	9.117	-0.208	-0.208	0.000	0.000	0.000	0.000
6	A	1459	ALA	0	0.000	0.009	12.542	0.076	0.076	0.000	0.000	0.000	0.000
7	A	1460	ASP	-1	-0.792	-0.888	14.040	0.120	0.120	0.000	0.000	0.000	0.000
8	A	1461	PHE	0	-0.001	-0.022	14.913	0.031	0.031	0.000	0.000	0.000	0.000
9	A	1462	ASN	0	0.077	0.015	20.038	-0.037	-0.037	0.000	0.000	0.000	0.000
10	A	1463	GLY	0	0.006	0.016	23.355	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	1464	PHE	0	-0.073	-0.042	24.751	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	1465	SER	0	0.009	-0.001	19.447	0.001	0.001	0.000	0.000	0.000	0.000
13	A	1466	TYR	0	-0.053	-0.034	18.207	-0.031	-0.031	0.000	0.000	0.000	0.000
14	A	1467	LEU	0	0.003	0.014	11.644	0.060	0.060	0.000	0.000	0.000	0.000
15	A	1468	GLU	-1	-0.915	-0.960	14.765	0.030	0.030	0.000	0.000	0.000	0.000
16	A	1469	LEU	0	0.018	0.003	10.350	0.061	0.061	0.000	0.000	0.000	0.000
17	A	1470	LYS	1	0.991	0.985	12.154	0.204	0.204	0.000	0.000	0.000	0.000
18	A	1471	GLY	0	0.067	0.031	14.070	-0.034	-0.034	0.000	0.000	0.000	0.000
19	A	1472	LEU	0	0.021	-0.002	15.385	-0.061	-0.061	0.000	0.000	0.000	0.000
20	A	1473	HIS	0	-0.039	-0.009	16.919	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	1474	THR	0	-0.075	-0.040	13.277	0.018	0.018	0.000	0.000	0.000	0.000
22	A	1475	PHE	0	-0.011	0.000	10.222	-0.064	-0.064	0.000	0.000	0.000	0.000
23	A	1483	MET	0	-0.033	-0.021	19.786	0.002	0.002	0.000	0.000	0.000	0.000
24	A	1484	ALA	0	0.017	0.001	19.077	0.026	0.026	0.000	0.000	0.000	0.000
25	A	1485	LEU	0	-0.030	-0.003	16.422	-0.060	-0.060	0.000	0.000	0.000	0.000
26	A	1486	GLU	-1	-0.886	-0.937	15.632	-0.397	-0.397	0.000	0.000	0.000	0.000
27	A	1487	MET	0	-0.015	-0.008	15.537	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	1488	VAL	0	-0.002	0.013	15.704	0.023	0.023	0.000	0.000	0.000	0.000
29	A	1489	PHE	0	0.009	-0.009	16.633	0.015	0.015	0.000	0.000	0.000	0.000
30	A	1490	LEU	0	0.020	0.027	19.148	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	1491	ALA	0	-0.029	-0.010	21.927	0.018	0.018	0.000	0.000	0.000	0.000
32	A	1492	ARG	1	0.797	0.867	21.829	-0.139	-0.139	0.000	0.000	0.000	0.000
33	A	1493	GLY	0	0.055	0.041	26.585	0.000	0.000	0.000	0.000	0.000	0.000
34	A	1494	PRO	0	-0.040	-0.033	27.660	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	1495	SER	0	-0.008	-0.022	29.136	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	1496	GLY	0	0.036	0.035	26.171	0.013	0.013	0.000	0.000	0.000	0.000
37	A	1497	LEU	0	-0.073	-0.034	22.322	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	1498	LEU	0	0.027	0.010	20.061	0.012	0.012	0.000	0.000	0.000	0.000
39	A	1499	LEU	0	-0.006	0.000	16.698	-0.005	-0.005	0.000	0.000	0.000	0.000
40	A	1500	TYR	0	0.052	0.026	19.708	0.005	0.005	0.000	0.000	0.000	0.000
41	A	1501	ASN	0	0.041	0.014	18.688	-0.030	-0.030	0.000	0.000	0.000	0.000
42	A	1502	GLY	0	0.050	0.028	21.463	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	1503	GLN	0	0.042	0.041	23.885	-0.009	-0.009	0.000	0.000	0.000	0.000
44	A	1504	LYS	1	0.919	0.958	26.635	0.054	0.054	0.000	0.000	0.000	0.000
45	A	1505	THR	0	0.044	0.036	26.965	0.003	0.003	0.000	0.000	0.000	0.000
46	A	1506	ASP	-1	-0.780	-0.899	29.561	-0.035	-0.035	0.000	0.000	0.000	0.000
47	A	1507	GLY	0	0.022	0.013	31.788	0.001	0.001	0.000	0.000	0.000	0.000
48	A	1508	LYS	1	0.817	0.890	33.136	0.028	0.028	0.000	0.000	0.000	0.000
49	A	1509	GLY	0	-0.022	-0.009	30.977	0.001	0.001	0.000	0.000	0.000	0.000
50	A	1510	ASP	-1	-0.753	-0.873	28.139	-0.125	-0.125	0.000	0.000	0.000	0.000
51	A	1511	PHE	0	-0.070	-0.045	25.751	0.006	0.006	0.000	0.000	0.000	0.000
52	A	1512	VAL	0	-0.016	-0.002	21.831	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	1513	SER	0	0.013	-0.009	23.317	0.009	0.009	0.000	0.000	0.000	0.000
54	A	1514	LEU	0	-0.011	0.004	20.878	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	1515	ALA	0	0.009	0.010	23.382	0.012	0.012	0.000	0.000	0.000	0.000
56	A	1516	LEU	0	0.009	0.016	24.811	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	1517	HIS	0	0.073	0.029	27.504	0.006	0.006	0.000	0.000	0.000	0.000
58	A	1518	ASN	0	-0.004	-0.016	31.264	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	1519	ARG	1	0.935	0.949	29.985	0.017	0.017	0.000	0.000	0.000	0.000
60	A	1520	HIS	1	0.808	0.931	30.197	0.050	0.050	0.000	0.000	0.000	0.000
61	A	1521	LEU	0	0.036	0.034	24.141	0.004	0.004	0.000	0.000	0.000	0.000
62	A	1522	GLU	-1	-0.803	-0.895	27.420	-0.064	-0.064	0.000	0.000	0.000	0.000
63	A	1523	PHE	0	-0.020	-0.007	24.328	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	1524	ARG	1	0.828	0.885	26.777	0.073	0.073	0.000	0.000	0.000	0.000
65	A	1525	TYR	0	-0.026	-0.042	26.784	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	1526	ASP	-1	-0.843	-0.906	28.560	-0.082	-0.082	0.000	0.000	0.000	0.000
67	A	1527	LEU	0	-0.073	-0.034	28.709	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	1528	GLY	0	0.085	0.038	31.442	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	1529	LYS	1	0.827	0.928	34.429	0.083	0.083	0.000	0.000	0.000	0.000
70	A	1530	GLY	0	0.038	0.022	35.376	0.005	0.005	0.000	0.000	0.000	0.000
71	A	1531	ALA	0	-0.033	-0.030	32.357	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	1532	ALA	0	-0.004	0.008	31.155	0.005	0.005	0.000	0.000	0.000	0.000
73	A	1533	ILE	0	-0.023	-0.022	31.646	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	1534	ILE	0	-0.008	0.014	29.369	0.003	0.003	0.000	0.000	0.000	0.000
75	A	1535	ARG	1	0.890	0.949	30.067	0.048	0.048	0.000	0.000	0.000	0.000
76	A	1536	SER	0	0.003	-0.014	29.202	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	1537	LYS	1	0.906	0.942	31.128	0.088	0.088	0.000	0.000	0.000	0.000
78	A	1538	GLU	-1	-0.827	-0.902	32.291	-0.067	-0.067	0.000	0.000	0.000	0.000
79	A	1539	PRO	0	-0.074	-0.020	31.880	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	1540	ILE	0	0.059	0.022	26.313	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	1541	ALA	0	0.025	0.018	29.397	0.010	0.010	0.000	0.000	0.000	0.000
82	A	1542	LEU	0	-0.025	-0.019	27.976	-0.005	-0.005	0.000	0.000	0.000	0.000
83	A	1543	GLY	0	0.020	0.013	26.366	0.001	0.001	0.000	0.000	0.000	0.000
84	A	1544	THR	0	-0.049	-0.023	25.680	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	1545	TRP	0	0.032	0.010	17.576	-0.010	-0.010	0.000	0.000	0.000	0.000
86	A	1546	VAL	0	-0.014	0.002	21.899	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	1547	ARG	1	0.962	0.990	19.048	0.223	0.223	0.000	0.000	0.000	0.000
88	A	1548	VAL	0	-0.020	-0.007	20.204	0.020	0.020	0.000	0.000	0.000	0.000
89	A	1549	PHE	0	0.023	0.010	19.022	-0.033	-0.033	0.000	0.000	0.000	0.000
90	A	1550	LEU	0	-0.028	-0.017	21.087	0.035	0.035	0.000	0.000	0.000	0.000
91	A	1551	GLU	-1	-0.915	-0.966	21.821	-0.306	-0.306	0.000	0.000	0.000	0.000
92	A	1552	ARG	1	0.905	0.944	24.250	0.243	0.243	0.000	0.000	0.000	0.000
93	A	1553	ASN	0	-0.012	0.009	25.540	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	1554	GLY	0	0.039	0.018	28.252	0.016	0.016	0.000	0.000	0.000	0.000
95	A	1555	ARG	1	0.840	0.904	29.928	0.112	0.112	0.000	0.000	0.000	0.000
96	A	1556	LYS	1	0.931	0.998	31.524	0.146	0.146	0.000	0.000	0.000	0.000
97	A	1557	GLY	0	0.057	0.030	28.502	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	1558	ALA	0	-0.037	-0.031	27.450	0.012	0.012	0.000	0.000	0.000	0.000
99	A	1559	LEU	0	-0.002	0.015	25.235	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	1560	GLN	0	-0.005	-0.003	25.051	0.021	0.021	0.000	0.000	0.000	0.000
101	A	1561	VAL	0	0.017	0.002	24.630	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	1562	GLY	0	-0.028	-0.018	24.251	0.011	0.011	0.000	0.000	0.000	0.000
103	A	1563	ASP	-1	-0.925	-0.957	25.191	-0.146	-0.146	0.000	0.000	0.000	0.000
104	A	1564	GLY	0	0.019	0.023	27.447	0.006	0.006	0.000	0.000	0.000	0.000
105	A	1565	PRO	0	-0.003	-0.021	29.378	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	1566	ARG	1	0.893	0.956	27.111	0.212	0.212	0.000	0.000	0.000	0.000
107	A	1567	VAL	0	-0.019	0.001	30.184	0.010	0.010	0.000	0.000	0.000	0.000
108	A	1568	LEU	0	-0.008	-0.017	30.821	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	1569	GLY	0	0.030	0.011	32.557	0.011	0.011	0.000	0.000	0.000	0.000
110	A	1570	GLU	-1	-0.903	-0.951	33.016	-0.123	-0.123	0.000	0.000	0.000	0.000
111	A	1571	SER	0	0.052	0.045	32.806	0.004	0.004	0.000	0.000	0.000	0.000
112	A	1572	PRO	0	0.031	0.010	34.775	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	1573	VAL	0	0.008	0.004	37.362	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	1574	PRO	0	-0.065	-0.024	39.173	0.005	0.005	0.000	0.000	0.000	0.000
115	A	1575	HIS	0	0.105	0.046	34.287	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	1576	THR	0	0.017	-0.011	32.522	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	1577	MET	0	-0.025	-0.023	29.312	-0.017	-0.017	0.000	0.000	0.000	0.000
118	A	1578	LEU	0	0.023	0.025	23.630	0.008	0.008	0.000	0.000	0.000	0.000
119	A	1579	ASN	0	-0.035	-0.022	26.080	-0.030	-0.030	0.000	0.000	0.000	0.000
120	A	1580	LEU	0	-0.018	-0.009	20.915	0.015	0.015	0.000	0.000	0.000	0.000
121	A	1581	LYS	1	0.834	0.903	22.851	0.154	0.154	0.000	0.000	0.000	0.000
122	A	1582	GLU	-1	-0.925	-0.947	21.927	-0.034	-0.034	0.000	0.000	0.000	0.000
123	A	1583	PRO	0	0.018	0.005	17.384	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	1584	LEU	0	-0.047	-0.001	13.563	-0.013	-0.013	0.000	0.000	0.000	0.000
125	A	1585	TYR	0	-0.036	-0.021	16.119	0.026	0.026	0.000	0.000	0.000	0.000
126	A	1586	VAL	0	0.006	-0.011	13.953	-0.042	-0.042	0.000	0.000	0.000	0.000
127	A	1587	GLY	0	0.021	-0.003	16.881	0.048	0.048	0.000	0.000	0.000	0.000
128	A	1588	GLY	0	0.060	0.029	19.150	0.016	0.016	0.000	0.000	0.000	0.000
129	A	1589	ALA	0	-0.047	-0.034	20.822	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	1590	PRO	0	-0.006	0.014	21.338	0.008	0.008	0.000	0.000	0.000	0.000
131	A	1591	ASP	-1	-0.788	-0.881	23.984	0.045	0.045	0.000	0.000	0.000	0.000
132	A	1592	PHE	0	0.036	0.004	25.095	-0.014	-0.014	0.000	0.000	0.000	0.000
133	A	1593	SER	0	-0.039	-0.030	28.762	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	1594	LYS	1	0.929	0.976	25.248	-0.020	-0.020	0.000	0.000	0.000	0.000
135	A	1595	LEU	0	-0.037	-0.007	24.766	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	1596	ALA	0	0.009	0.002	28.299	0.004	0.004	0.000	0.000	0.000	0.000
137	A	1597	ARG	1	0.880	0.916	30.411	0.015	0.015	0.000	0.000	0.000	0.000
138	A	1598	GLY	0	-0.007	0.005	32.927	0.002	0.002	0.000	0.000	0.000	0.000
139	A	1599	ALA	0	-0.007	-0.005	27.833	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	1600	ALA	0	-0.054	-0.018	29.824	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1601	VAL	0	-0.004	0.003	26.810	0.002	0.002	0.000	0.000	0.000	0.000
142	A	1602	ALA	0	-0.009	-0.019	29.776	0.002	0.002	0.000	0.000	0.000	0.000
143	A	1603	SER	0	0.024	0.021	28.263	0.005	0.005	0.000	0.000	0.000	0.000
144	A	1604	GLY	0	0.062	0.032	24.157	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	1605	PHE	0	-0.083	-0.039	19.607	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	1606	ASP	-1	-0.790	-0.888	22.890	0.113	0.113	0.000	0.000	0.000	0.000
147	A	1607	GLY	0	0.028	-0.007	22.028	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	1608	ALA	0	0.004	0.023	17.438	0.027	0.027	0.000	0.000	0.000	0.000
149	A	1609	ILE	0	-0.030	-0.027	14.151	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	1610	GLN	0	-0.010	-0.020	13.162	0.029	0.029	0.000	0.000	0.000	0.000
151	A	1611	LEU	0	-0.019	0.005	11.432	-0.072	-0.072	0.000	0.000	0.000	0.000
152	A	1612	VAL	0	0.036	0.005	11.325	0.091	0.091	0.000	0.000	0.000	0.000
153	A	1613	SER	0	-0.026	-0.004	11.232	-0.155	-0.155	0.000	0.000	0.000	0.000
154	A	1614	LEU	0	0.034	0.019	12.473	0.141	0.141	0.000	0.000	0.000	0.000
155	A	1615	ARG	1	0.921	0.934	13.534	0.379	0.379	0.000	0.000	0.000	0.000
156	A	1616	GLY	0	0.053	0.033	13.232	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	1617	HIS	0	-0.009	0.008	7.272	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	1618	GLN	0	0.050	0.006	6.340	0.366	0.366	0.000	0.000	0.000	0.000
159	A	1619	LEU	0	-0.002	-0.013	6.846	-0.406	-0.406	0.000	0.000	0.000	0.000
160	A	1620	LEU	0	-0.050	0.000	7.734	0.140	0.140	0.000	0.000	0.000	0.000
161	A	1621	THR	0	0.002	-0.032	2.555	0.049	0.682	0.463	-0.413	-0.684	0.001
162	A	1622	GLN	0	0.018	-0.001	3.621	0.212	0.901	0.041	-0.308	-0.422	0.002
163	A	1623	GLU	-1	-0.835	-0.904	2.213	-12.700	-10.702	10.548	-7.054	-5.492	-0.060
164	A	1624	HIS	1	0.799	0.905	4.931	1.175	1.175	0.000	0.000	0.000	0.000
165	A	1625	VAL	0	-0.031	0.001	7.373	-0.167	-0.167	0.000	0.000	0.000	0.000
166	A	1626	LEU	0	-0.037	-0.008	9.835	0.107	0.107	0.000	0.000	0.000	0.000
167	A	1627	ARG	1	0.954	0.971	13.116	-0.173	-0.173	0.000	0.000	0.000	0.000
168	A	1628	ALA	0	0.014	0.003	13.254	-0.045	-0.045	0.000	0.000	0.000	0.000
169	A	1629	VAL	0	-0.032	-0.008	15.266	0.034	0.034	0.000	0.000	0.000	0.000
170	A	1630	ASP	-1	-0.812	-0.918	18.955	0.222	0.222	0.000	0.000	0.000	0.000
171	A	1631	VAL	0	-0.027	0.020	14.209	-0.030	-0.030	0.000	0.000	0.000	0.000
172	A	1632	ALA	0	0.024	0.021	16.589	0.070	0.070	0.000	0.000	0.000	0.000
173	A	1633	PRO	0	-0.025	-0.014	14.150	-0.018	-0.018	0.000	0.000	0.000	0.000
174	A	1634	PHE	0	-0.023	-0.017	15.491	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	1635	ALA	0	-0.009	0.003	17.712	0.029	0.029	0.000	0.000	0.000	0.000
176	A	1636	GLY	0	0.008	0.005	20.485	-0.021	-0.021	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

Interactive mode: IFIE and PIEDA for fragment #1(A:1454:SER)