FMO DATABASE

FMODB ID: R8248

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1810526.728422
FMO2-HF: Nuclear repulsion	1744691.163702
FMO2-HF: Total energy	-65835.56472
FMO2-MP2: Total energy	-66031.319466

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.
-15.116	-9.192	8.351	-7.056	-7.219	-0.053

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 : 0.007 / q_NPA : 0.006

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	0.035	0.004	3.864	-0.605	0.636	-0.006	-0.505	-0.730	0.003
4	A	1457	PHE	0	-0.039	-0.022	6.223	0.598	0.598	0.000	0.000	0.000	0.000
5	A	1458	LEU	0	0.007	0.021	9.438	-0.196	-0.196	0.000	0.000	0.000	0.000
6	A	1459	ALA	0	0.009	0.016	12.932	0.026	0.026	0.000	0.000	0.000	0.000
7	A	1460	ASP	-1	-0.793	-0.884	14.472	0.193	0.193	0.000	0.000	0.000	0.000
8	A	1461	PHE	0	0.017	-0.005	15.361	0.047	0.047	0.000	0.000	0.000	0.000
9	A	1462	ASN	0	0.067	0.005	20.699	-0.042	-0.042	0.000	0.000	0.000	0.000
10	A	1463	GLY	0	-0.003	0.013	24.155	-0.016	-0.016	0.000	0.000	0.000	0.000
11	A	1464	PHE	0	-0.049	-0.039	25.379	-0.022	-0.022	0.000	0.000	0.000	0.000
12	A	1465	SER	0	-0.010	-0.002	20.060	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	1466	TYR	0	-0.036	-0.013	18.727	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	1467	LEU	0	0.014	0.017	12.319	0.075	0.075	0.000	0.000	0.000	0.000
15	A	1468	GLU	-1	-0.782	-0.852	15.231	0.148	0.148	0.000	0.000	0.000	0.000
16	A	1469	LEU	0	0.025	0.012	10.323	0.099	0.099	0.000	0.000	0.000	0.000
17	A	1470	LYS	1	0.989	0.992	11.021	0.019	0.019	0.000	0.000	0.000	0.000
18	A	1471	GLY	0	0.066	0.035	14.116	-0.036	-0.036	0.000	0.000	0.000	0.000
19	A	1472	LEU	0	0.010	-0.002	15.037	-0.058	-0.058	0.000	0.000	0.000	0.000
20	A	1473	HIS	0	-0.036	-0.008	16.548	-0.070	-0.070	0.000	0.000	0.000	0.000
21	A	1474	THR	0	-0.068	-0.041	13.299	0.017	0.017	0.000	0.000	0.000	0.000
22	A	1475	PHE	0	-0.021	-0.008	10.189	-0.079	-0.079	0.000	0.000	0.000	0.000
23	A	1483	MET	0	0.002	0.016	19.807	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	1484	ALA	0	0.003	0.006	19.864	0.025	0.025	0.000	0.000	0.000	0.000
25	A	1485	LEU	0	-0.027	-0.009	16.371	-0.049	-0.049	0.000	0.000	0.000	0.000
26	A	1486	GLU	-1	-0.885	-0.937	15.787	-0.317	-0.317	0.000	0.000	0.000	0.000
27	A	1487	MET	0	-0.021	-0.014	15.499	-0.013	-0.013	0.000	0.000	0.000	0.000
28	A	1488	VAL	0	0.006	0.014	15.925	0.003	0.003	0.000	0.000	0.000	0.000
29	A	1489	PHE	0	0.016	-0.008	16.544	0.034	0.034	0.000	0.000	0.000	0.000
30	A	1490	LEU	0	0.007	0.022	19.167	-0.017	-0.017	0.000	0.000	0.000	0.000
31	A	1491	ALA	0	-0.020	-0.006	21.985	0.025	0.025	0.000	0.000	0.000	0.000
32	A	1492	ARG	1	0.768	0.851	22.429	-0.225	-0.225	0.000	0.000	0.000	0.000
33	A	1493	GLY	0	0.074	0.041	26.812	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	1494	PRO	0	-0.043	-0.034	28.036	-0.009	-0.009	0.000	0.000	0.000	0.000
35	A	1495	SER	0	-0.015	-0.033	29.344	-0.017	-0.017	0.000	0.000	0.000	0.000
36	A	1496	GLY	0	0.041	0.036	26.297	0.013	0.013	0.000	0.000	0.000	0.000
37	A	1497	LEU	0	-0.063	-0.024	22.327	-0.019	-0.019	0.000	0.000	0.000	0.000
38	A	1498	LEU	0	0.025	0.015	20.111	0.020	0.020	0.000	0.000	0.000	0.000
39	A	1499	LEU	0	-0.016	-0.007	16.536	0.011	0.011	0.000	0.000	0.000	0.000
40	A	1500	TYR	0	0.048	0.020	19.773	-0.015	-0.015	0.000	0.000	0.000	0.000
41	A	1501	ASN	0	0.020	0.015	18.561	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	1502	GLY	0	0.060	0.025	21.351	-0.009	-0.009	0.000	0.000	0.000	0.000
43	A	1503	GLN	0	0.013	0.013	23.935	0.001	0.001	0.000	0.000	0.000	0.000
44	A	1504	LYS	1	0.851	0.922	26.710	0.015	0.015	0.000	0.000	0.000	0.000
45	A	1505	THR	0	0.059	0.028	27.336	0.000	0.000	0.000	0.000	0.000	0.000
46	A	1506	ASP	-1	-0.782	-0.868	29.673	0.006	0.006	0.000	0.000	0.000	0.000
47	A	1507	GLY	0	0.058	0.026	31.821	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	1508	LYS	1	0.795	0.887	32.561	-0.011	-0.011	0.000	0.000	0.000	0.000
49	A	1509	GLY	0	0.027	0.015	31.232	0.002	0.002	0.000	0.000	0.000	0.000
50	A	1510	ASP	-1	-0.818	-0.908	28.086	-0.078	-0.078	0.000	0.000	0.000	0.000
51	A	1511	PHE	0	-0.039	-0.025	25.691	0.007	0.007	0.000	0.000	0.000	0.000
52	A	1512	VAL	0	-0.011	-0.007	21.609	-0.013	-0.013	0.000	0.000	0.000	0.000
53	A	1513	SER	0	0.001	-0.007	22.863	0.011	0.011	0.000	0.000	0.000	0.000
54	A	1514	LEU	0	-0.020	-0.002	20.478	-0.014	-0.014	0.000	0.000	0.000	0.000
55	A	1515	ALA	0	0.004	0.003	23.352	0.020	0.020	0.000	0.000	0.000	0.000
56	A	1516	LEU	0	0.020	0.025	24.782	-0.015	-0.015	0.000	0.000	0.000	0.000
57	A	1517	HIS	0	0.075	0.037	27.552	0.005	0.005	0.000	0.000	0.000	0.000
58	A	1518	ASN	0	0.017	0.004	31.347	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	1519	ARG	1	0.946	0.956	30.195	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	1520	HIS	1	0.797	0.913	30.101	0.006	0.006	0.000	0.000	0.000	0.000
61	A	1521	LEU	0	0.052	0.036	23.873	0.007	0.007	0.000	0.000	0.000	0.000
62	A	1522	GLU	-1	-0.802	-0.882	27.222	-0.022	-0.022	0.000	0.000	0.000	0.000
63	A	1523	PHE	0	-0.009	0.003	23.927	0.003	0.003	0.000	0.000	0.000	0.000
64	A	1524	ARG	1	0.821	0.889	26.456	0.020	0.020	0.000	0.000	0.000	0.000
65	A	1525	TYR	0	-0.005	-0.030	26.446	-0.010	-0.010	0.000	0.000	0.000	0.000
66	A	1526	ASP	-1	-0.780	-0.874	28.235	-0.048	-0.048	0.000	0.000	0.000	0.000
67	A	1527	LEU	0	-0.064	-0.029	28.641	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	1528	GLY	0	0.033	0.018	31.339	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	1529	LYS	1	0.783	0.893	34.194	0.057	0.057	0.000	0.000	0.000	0.000
70	A	1530	GLY	0	0.014	-0.004	35.087	0.004	0.004	0.000	0.000	0.000	0.000
71	A	1531	ALA	0	-0.016	-0.018	32.521	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	1532	ALA	0	0.000	0.009	30.786	0.002	0.002	0.000	0.000	0.000	0.000
73	A	1533	ILE	0	-0.040	-0.028	31.447	0.004	0.004	0.000	0.000	0.000	0.000
74	A	1534	ILE	0	-0.008	0.014	29.162	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	1535	ARG	1	0.840	0.897	29.785	0.008	0.008	0.000	0.000	0.000	0.000
76	A	1536	SER	0	0.020	-0.006	29.109	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	1537	LYS	1	0.910	0.958	31.079	0.055	0.055	0.000	0.000	0.000	0.000
78	A	1538	GLU	-1	-0.839	-0.912	32.724	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	1539	PRO	0	-0.072	-0.018	31.849	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	1540	ILE	0	0.060	0.019	26.036	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	1541	ALA	0	0.018	0.019	29.345	0.008	0.008	0.000	0.000	0.000	0.000
82	A	1542	LEU	0	-0.019	-0.011	27.955	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	1543	GLY	0	0.026	0.013	26.584	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	1544	THR	0	-0.060	-0.032	25.508	-0.003	-0.003	0.000	0.000	0.000	0.000
85	A	1545	TRP	0	0.035	0.003	17.655	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	1546	VAL	0	-0.004	0.009	22.284	-0.023	-0.023	0.000	0.000	0.000	0.000
87	A	1547	ARG	1	0.904	0.954	19.388	0.174	0.174	0.000	0.000	0.000	0.000
88	A	1548	VAL	0	-0.034	-0.022	20.191	0.014	0.014	0.000	0.000	0.000	0.000
89	A	1549	PHE	0	0.030	0.018	19.146	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	1550	LEU	0	-0.012	-0.006	20.829	0.030	0.030	0.000	0.000	0.000	0.000
91	A	1551	GLU	-1	-0.820	-0.873	21.925	-0.231	-0.231	0.000	0.000	0.000	0.000
92	A	1552	ARG	1	0.885	0.934	24.408	0.183	0.183	0.000	0.000	0.000	0.000
93	A	1553	ASN	0	-0.021	-0.005	25.574	-0.024	-0.024	0.000	0.000	0.000	0.000
94	A	1554	GLY	0	0.048	0.028	28.334	0.014	0.014	0.000	0.000	0.000	0.000
95	A	1555	ARG	1	0.837	0.890	29.918	0.088	0.088	0.000	0.000	0.000	0.000
96	A	1556	LYS	1	0.854	0.929	31.884	0.108	0.108	0.000	0.000	0.000	0.000
97	A	1557	GLY	0	0.052	0.016	28.534	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	1558	ALA	0	-0.039	-0.019	27.476	0.011	0.011	0.000	0.000	0.000	0.000
99	A	1559	LEU	0	-0.014	0.004	25.247	-0.008	-0.008	0.000	0.000	0.000	0.000
100	A	1560	GLN	0	-0.002	0.001	25.073	0.009	0.009	0.000	0.000	0.000	0.000
101	A	1561	VAL	0	0.020	-0.002	24.759	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	1562	GLY	0	0.031	0.017	24.552	0.007	0.007	0.000	0.000	0.000	0.000
103	A	1563	ASP	-1	-0.913	-0.949	24.707	-0.118	-0.118	0.000	0.000	0.000	0.000
104	A	1564	GLY	0	0.027	0.034	27.374	0.002	0.002	0.000	0.000	0.000	0.000
105	A	1565	PRO	0	-0.034	-0.042	29.643	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	1566	ARG	1	0.792	0.865	27.541	0.171	0.171	0.000	0.000	0.000	0.000
107	A	1567	VAL	0	0.006	0.019	30.425	0.005	0.005	0.000	0.000	0.000	0.000
108	A	1568	LEU	0	-0.014	-0.017	30.669	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	1569	GLY	0	0.044	0.015	32.502	0.011	0.011	0.000	0.000	0.000	0.000
110	A	1570	GLU	-1	-0.808	-0.873	32.860	-0.100	-0.100	0.000	0.000	0.000	0.000
111	A	1571	SER	0	0.065	0.054	32.710	0.005	0.005	0.000	0.000	0.000	0.000
112	A	1572	PRO	0	0.012	0.006	34.516	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	1573	VAL	0	0.018	0.034	37.223	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	1574	PRO	0	-0.001	-0.011	38.932	0.007	0.007	0.000	0.000	0.000	0.000
115	A	1575	HIS	0	0.051	0.019	34.185	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	1576	THR	0	0.041	0.009	32.248	0.000	0.000	0.000	0.000	0.000	0.000
117	A	1577	MET	0	-0.025	-0.019	28.933	-0.016	-0.016	0.000	0.000	0.000	0.000
118	A	1578	LEU	0	0.032	0.012	23.521	0.008	0.008	0.000	0.000	0.000	0.000
119	A	1579	ASN	0	-0.013	0.005	25.323	-0.024	-0.024	0.000	0.000	0.000	0.000
120	A	1580	LEU	0	-0.038	-0.015	20.695	0.017	0.017	0.000	0.000	0.000	0.000
121	A	1581	LYS	1	0.839	0.894	22.527	0.102	0.102	0.000	0.000	0.000	0.000
122	A	1582	GLU	-1	-0.835	-0.897	21.832	0.053	0.053	0.000	0.000	0.000	0.000
123	A	1583	PRO	0	0.020	0.006	17.792	-0.036	-0.036	0.000	0.000	0.000	0.000
124	A	1584	LEU	0	-0.037	0.007	13.289	-0.026	-0.026	0.000	0.000	0.000	0.000
125	A	1585	TYR	0	-0.071	-0.055	16.268	0.043	0.043	0.000	0.000	0.000	0.000
126	A	1586	VAL	0	0.001	-0.020	14.436	-0.048	-0.048	0.000	0.000	0.000	0.000
127	A	1587	GLY	0	0.025	0.006	17.265	0.053	0.053	0.000	0.000	0.000	0.000
128	A	1588	GLY	0	0.061	0.032	19.519	0.004	0.004	0.000	0.000	0.000	0.000
129	A	1589	ALA	0	-0.036	-0.025	21.011	-0.008	-0.008	0.000	0.000	0.000	0.000
130	A	1590	PRO	0	-0.019	0.008	21.765	0.003	0.003	0.000	0.000	0.000	0.000
131	A	1591	ASP	-1	-0.783	-0.874	24.478	0.090	0.090	0.000	0.000	0.000	0.000
132	A	1592	PHE	0	0.028	0.000	25.225	-0.013	-0.013	0.000	0.000	0.000	0.000
133	A	1593	SER	0	-0.065	-0.043	28.882	-0.017	-0.017	0.000	0.000	0.000	0.000
134	A	1594	LYS	1	0.871	0.936	24.752	-0.093	-0.093	0.000	0.000	0.000	0.000
135	A	1595	LEU	0	-0.029	0.004	24.738	-0.012	-0.012	0.000	0.000	0.000	0.000
136	A	1596	ALA	0	0.009	0.001	28.332	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	1597	ARG	1	0.894	0.920	30.337	-0.034	-0.034	0.000	0.000	0.000	0.000
138	A	1598	GLY	0	-0.009	0.004	32.804	0.001	0.001	0.000	0.000	0.000	0.000
139	A	1599	ALA	0	-0.002	-0.007	27.697	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	1600	ALA	0	-0.052	-0.024	29.639	0.002	0.002	0.000	0.000	0.000	0.000
141	A	1601	VAL	0	-0.013	0.006	26.464	0.005	0.005	0.000	0.000	0.000	0.000
142	A	1602	ALA	0	-0.010	-0.025	29.554	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1603	SER	0	0.015	0.022	28.210	0.002	0.002	0.000	0.000	0.000	0.000
144	A	1604	GLY	0	0.071	0.031	24.303	-0.011	-0.011	0.000	0.000	0.000	0.000
145	A	1605	PHE	0	-0.082	-0.039	19.853	-0.022	-0.022	0.000	0.000	0.000	0.000
146	A	1606	ASP	-1	-0.774	-0.884	23.348	0.189	0.189	0.000	0.000	0.000	0.000
147	A	1607	GLY	0	0.034	0.012	22.584	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	1608	ALA	0	-0.002	0.010	17.874	0.037	0.037	0.000	0.000	0.000	0.000
149	A	1609	ILE	0	-0.053	-0.042	14.298	-0.059	-0.059	0.000	0.000	0.000	0.000
150	A	1610	GLN	0	-0.003	0.000	13.465	0.048	0.048	0.000	0.000	0.000	0.000
151	A	1611	LEU	0	-0.006	0.000	11.490	-0.039	-0.039	0.000	0.000	0.000	0.000
152	A	1612	VAL	0	0.034	0.007	11.269	0.071	0.071	0.000	0.000	0.000	0.000
153	A	1613	SER	0	-0.025	0.003	10.830	-0.146	-0.146	0.000	0.000	0.000	0.000
154	A	1614	LEU	0	0.049	0.018	12.538	0.115	0.115	0.000	0.000	0.000	0.000
155	A	1615	ARG	1	0.879	0.894	14.033	0.299	0.299	0.000	0.000	0.000	0.000
156	A	1616	GLY	0	0.083	0.059	13.550	-0.021	-0.021	0.000	0.000	0.000	0.000
157	A	1617	HIS	0	0.009	0.024	7.167	-0.007	-0.007	0.000	0.000	0.000	0.000
158	A	1618	GLN	0	0.031	-0.006	6.797	0.360	0.360	0.000	0.000	0.000	0.000
159	A	1619	LEU	0	-0.009	-0.015	6.950	-0.295	-0.295	0.000	0.000	0.000	0.000
160	A	1620	LEU	0	-0.044	0.005	7.889	0.210	0.210	0.000	0.000	0.000	0.000
161	A	1621	THR	0	-0.001	-0.038	2.814	0.300	0.961	0.222	-0.296	-0.587	0.000
162	A	1622	GLN	0	0.029	-0.002	3.822	-0.968	-0.409	0.030	-0.234	-0.355	0.001
163	A	1623	GLU	-1	-0.832	-0.895	2.456	-14.935	-11.468	8.106	-6.012	-5.561	-0.057
164	A	1624	HIS	1	0.776	0.883	5.004	0.299	0.295	-0.001	-0.009	0.014	0.000
165	A	1625	VAL	0	-0.032	-0.002	7.930	-0.262	-0.262	0.000	0.000	0.000	0.000
166	A	1626	LEU	0	-0.031	-0.015	10.484	0.064	0.064	0.000	0.000	0.000	0.000
167	A	1627	ARG	1	0.806	0.857	13.669	-0.313	-0.313	0.000	0.000	0.000	0.000
168	A	1628	ALA	0	0.018	0.013	13.843	-0.014	-0.014	0.000	0.000	0.000	0.000
169	A	1629	VAL	0	-0.023	-0.012	15.867	0.010	0.010	0.000	0.000	0.000	0.000
170	A	1630	ASP	-1	-0.799	-0.899	19.593	0.302	0.302	0.000	0.000	0.000	0.000
171	A	1631	VAL	0	-0.033	0.020	15.015	-0.028	-0.028	0.000	0.000	0.000	0.000
172	A	1632	ALA	0	0.012	0.015	17.510	0.066	0.066	0.000	0.000	0.000	0.000
173	A	1633	PRO	0	-0.036	-0.022	14.857	0.013	0.013	0.000	0.000	0.000	0.000
174	A	1634	PHE	0	0.001	-0.012	16.254	-0.064	-0.064	0.000	0.000	0.000	0.000
175	A	1635	ALA	0	0.005	-0.005	18.058	0.032	0.032	0.000	0.000	0.000	0.000
176	A	1636	GLY	0	-0.020	0.007	20.821	-0.028	-0.028	0.000	0.000	0.000	0.000

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