FMO DATABASE

FMODB ID: ZV89N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1810769.940108
FMO2-HF: Nuclear repulsion	1744934.689882
FMO2-HF: Total energy	-65835.250226
FMO2-MP2: Total energy	-66031.002018

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.
-12.686	-7.05	9.697	-8.004	-7.33	-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 : -0.008 / 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	1456	PRO	0	0.033	0.007	3.827	-1.338	0.075	-0.008	-0.590	-0.816	0.003
4	A	1457	PHE	0	-0.040	-0.021	6.110	0.678	0.678	0.000	0.000	0.000	0.000
5	A	1458	LEU	0	0.007	0.025	9.122	-0.204	-0.204	0.000	0.000	0.000	0.000
6	A	1459	ALA	0	-0.006	0.007	12.481	0.079	0.079	0.000	0.000	0.000	0.000
7	A	1460	ASP	-1	-0.797	-0.888	14.043	0.108	0.108	0.000	0.000	0.000	0.000
8	A	1461	PHE	0	-0.002	-0.022	14.934	0.033	0.033	0.000	0.000	0.000	0.000
9	A	1462	ASN	0	0.057	-0.005	20.037	-0.038	-0.038	0.000	0.000	0.000	0.000
10	A	1463	GLY	0	0.005	0.017	23.352	-0.009	-0.009	0.000	0.000	0.000	0.000
11	A	1464	PHE	0	-0.064	-0.038	24.758	-0.021	-0.021	0.000	0.000	0.000	0.000
12	A	1465	SER	0	0.015	0.013	19.424	0.001	0.001	0.000	0.000	0.000	0.000
13	A	1466	TYR	0	-0.036	-0.024	18.110	-0.030	-0.030	0.000	0.000	0.000	0.000
14	A	1467	LEU	0	0.003	0.017	11.734	0.060	0.060	0.000	0.000	0.000	0.000
15	A	1468	GLU	-1	-0.792	-0.862	14.752	0.046	0.046	0.000	0.000	0.000	0.000
16	A	1469	LEU	0	0.030	0.011	10.239	0.060	0.060	0.000	0.000	0.000	0.000
17	A	1470	LYS	1	0.989	0.984	11.857	0.236	0.236	0.000	0.000	0.000	0.000
18	A	1471	GLY	0	0.068	0.032	14.064	-0.035	-0.035	0.000	0.000	0.000	0.000
19	A	1472	LEU	0	0.014	0.003	15.493	-0.063	-0.063	0.000	0.000	0.000	0.000
20	A	1473	HIS	0	-0.045	-0.015	16.930	-0.066	-0.066	0.000	0.000	0.000	0.000
21	A	1474	THR	0	-0.082	-0.051	13.577	0.020	0.020	0.000	0.000	0.000	0.000
22	A	1475	PHE	0	-0.004	0.007	10.013	-0.060	-0.060	0.000	0.000	0.000	0.000
23	A	1483	MET	0	-0.038	-0.023	19.841	0.003	0.003	0.000	0.000	0.000	0.000
24	A	1484	ALA	0	0.012	-0.001	19.174	0.027	0.027	0.000	0.000	0.000	0.000
25	A	1485	LEU	0	-0.022	-0.003	16.433	-0.061	-0.061	0.000	0.000	0.000	0.000
26	A	1486	GLU	-1	-0.889	-0.935	15.701	-0.402	-0.402	0.000	0.000	0.000	0.000
27	A	1487	MET	0	-0.019	-0.011	15.595	-0.033	-0.033	0.000	0.000	0.000	0.000
28	A	1488	VAL	0	0.006	0.015	15.744	0.023	0.023	0.000	0.000	0.000	0.000
29	A	1489	PHE	0	0.000	-0.014	16.656	0.015	0.015	0.000	0.000	0.000	0.000
30	A	1490	LEU	0	0.027	0.030	19.170	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	1491	ALA	0	-0.031	-0.009	21.945	0.018	0.018	0.000	0.000	0.000	0.000
32	A	1492	ARG	1	0.802	0.853	21.898	-0.136	-0.136	0.000	0.000	0.000	0.000
33	A	1493	GLY	0	0.065	0.046	26.595	0.000	0.000	0.000	0.000	0.000	0.000
34	A	1494	PRO	0	-0.049	-0.035	27.672	-0.011	-0.011	0.000	0.000	0.000	0.000
35	A	1495	SER	0	-0.014	-0.027	29.158	-0.015	-0.015	0.000	0.000	0.000	0.000
36	A	1496	GLY	0	0.038	0.036	26.178	0.013	0.013	0.000	0.000	0.000	0.000
37	A	1497	LEU	0	-0.079	-0.035	22.307	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	1498	LEU	0	0.029	0.012	20.131	0.012	0.012	0.000	0.000	0.000	0.000
39	A	1499	LEU	0	-0.011	-0.005	16.785	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	1500	TYR	0	0.055	0.029	19.714	0.004	0.004	0.000	0.000	0.000	0.000
41	A	1501	ASN	0	0.029	0.008	18.679	-0.028	-0.028	0.000	0.000	0.000	0.000
42	A	1502	GLY	0	0.057	0.028	21.469	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	1503	GLN	0	-0.011	0.006	23.887	0.000	0.000	0.000	0.000	0.000	0.000
44	A	1504	LYS	1	0.894	0.939	26.637	0.057	0.057	0.000	0.000	0.000	0.000
45	A	1505	THR	0	0.035	0.041	27.001	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	1506	ASP	-1	-0.754	-0.885	29.555	-0.037	-0.037	0.000	0.000	0.000	0.000
47	A	1507	GLY	0	0.024	0.016	31.777	0.001	0.001	0.000	0.000	0.000	0.000
48	A	1508	LYS	1	0.810	0.885	33.155	0.028	0.028	0.000	0.000	0.000	0.000
49	A	1509	GLY	0	0.010	0.008	30.983	0.000	0.000	0.000	0.000	0.000	0.000
50	A	1510	ASP	-1	-0.781	-0.883	28.135	-0.125	-0.125	0.000	0.000	0.000	0.000
51	A	1511	PHE	0	-0.049	-0.034	25.757	0.006	0.006	0.000	0.000	0.000	0.000
52	A	1512	VAL	0	-0.020	-0.006	21.871	-0.008	-0.008	0.000	0.000	0.000	0.000
53	A	1513	SER	0	0.017	-0.006	23.311	0.009	0.009	0.000	0.000	0.000	0.000
54	A	1514	LEU	0	-0.018	0.002	20.834	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	1515	ALA	0	0.012	0.010	23.396	0.012	0.012	0.000	0.000	0.000	0.000
56	A	1516	LEU	0	0.016	0.019	24.571	-0.011	-0.011	0.000	0.000	0.000	0.000
57	A	1517	HIS	0	0.071	0.036	27.520	0.006	0.006	0.000	0.000	0.000	0.000
58	A	1518	ASN	0	0.008	-0.014	31.279	-0.010	-0.010	0.000	0.000	0.000	0.000
59	A	1519	ARG	1	0.940	0.956	30.004	0.020	0.020	0.000	0.000	0.000	0.000
60	A	1520	HIS	1	0.821	0.936	30.219	0.051	0.051	0.000	0.000	0.000	0.000
61	A	1521	LEU	0	0.042	0.035	24.076	0.004	0.004	0.000	0.000	0.000	0.000
62	A	1522	GLU	-1	-0.785	-0.879	27.435	-0.066	-0.066	0.000	0.000	0.000	0.000
63	A	1523	PHE	0	-0.024	-0.005	24.325	-0.004	-0.004	0.000	0.000	0.000	0.000
64	A	1524	ARG	1	0.825	0.888	26.795	0.075	0.075	0.000	0.000	0.000	0.000
65	A	1525	TYR	0	-0.008	-0.035	26.813	-0.016	-0.016	0.000	0.000	0.000	0.000
66	A	1526	ASP	-1	-0.819	-0.891	28.576	-0.085	-0.085	0.000	0.000	0.000	0.000
67	A	1527	LEU	0	-0.069	-0.033	28.834	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	1528	GLY	0	0.056	0.024	31.456	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	1529	LYS	1	0.834	0.934	34.440	0.085	0.085	0.000	0.000	0.000	0.000
70	A	1530	GLY	0	0.041	0.014	35.372	0.005	0.005	0.000	0.000	0.000	0.000
71	A	1531	ALA	0	-0.039	-0.034	32.335	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	1532	ALA	0	-0.011	0.005	31.142	0.005	0.005	0.000	0.000	0.000	0.000
73	A	1533	ILE	0	-0.029	-0.024	31.665	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	1534	ILE	0	-0.013	0.016	29.506	0.003	0.003	0.000	0.000	0.000	0.000
75	A	1535	ARG	1	0.863	0.914	30.090	0.050	0.050	0.000	0.000	0.000	0.000
76	A	1536	SER	0	0.000	-0.014	29.252	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	1537	LYS	1	0.923	0.958	31.182	0.091	0.091	0.000	0.000	0.000	0.000
78	A	1538	GLU	-1	-0.843	-0.914	32.513	-0.070	-0.070	0.000	0.000	0.000	0.000
79	A	1539	PRO	0	-0.082	-0.024	31.924	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	1540	ILE	0	0.051	0.015	26.070	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	1541	ALA	0	0.021	0.014	29.443	0.010	0.010	0.000	0.000	0.000	0.000
82	A	1542	LEU	0	-0.018	-0.016	27.993	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	1543	GLY	0	0.016	0.010	26.383	0.001	0.001	0.000	0.000	0.000	0.000
84	A	1544	THR	0	-0.048	-0.023	25.677	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	1545	TRP	0	0.037	0.012	17.682	-0.011	-0.011	0.000	0.000	0.000	0.000
86	A	1546	VAL	0	-0.018	-0.001	21.911	-0.012	-0.012	0.000	0.000	0.000	0.000
87	A	1547	ARG	1	0.943	0.984	18.972	0.231	0.231	0.000	0.000	0.000	0.000
88	A	1548	VAL	0	-0.018	-0.007	20.247	0.020	0.020	0.000	0.000	0.000	0.000
89	A	1549	PHE	0	0.026	0.011	19.032	-0.032	-0.032	0.000	0.000	0.000	0.000
90	A	1550	LEU	0	-0.018	-0.008	21.147	0.035	0.035	0.000	0.000	0.000	0.000
91	A	1551	GLU	-1	-0.837	-0.897	21.885	-0.294	-0.294	0.000	0.000	0.000	0.000
92	A	1552	ARG	1	0.887	0.935	24.315	0.244	0.244	0.000	0.000	0.000	0.000
93	A	1553	ASN	0	-0.003	0.013	25.613	-0.027	-0.027	0.000	0.000	0.000	0.000
94	A	1554	GLY	0	0.058	0.026	28.324	0.016	0.016	0.000	0.000	0.000	0.000
95	A	1555	ARG	1	0.842	0.888	30.008	0.116	0.116	0.000	0.000	0.000	0.000
96	A	1556	LYS	1	0.833	0.928	31.628	0.139	0.139	0.000	0.000	0.000	0.000
97	A	1557	GLY	0	0.046	0.020	28.572	-0.018	-0.018	0.000	0.000	0.000	0.000
98	A	1558	ALA	0	-0.029	-0.028	27.505	0.013	0.013	0.000	0.000	0.000	0.000
99	A	1559	LEU	0	-0.005	0.012	25.463	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	1560	GLN	0	0.001	0.003	25.081	0.016	0.016	0.000	0.000	0.000	0.000
101	A	1561	VAL	0	0.016	0.001	24.675	-0.013	-0.013	0.000	0.000	0.000	0.000
102	A	1562	GLY	0	-0.007	-0.010	24.276	0.012	0.012	0.000	0.000	0.000	0.000
103	A	1563	ASP	-1	-0.923	-0.961	25.219	-0.152	-0.152	0.000	0.000	0.000	0.000
104	A	1564	GLY	0	0.009	0.021	27.469	0.006	0.006	0.000	0.000	0.000	0.000
105	A	1565	PRO	0	-0.005	-0.024	29.412	-0.012	-0.012	0.000	0.000	0.000	0.000
106	A	1566	ARG	1	0.811	0.886	27.108	0.215	0.215	0.000	0.000	0.000	0.000
107	A	1567	VAL	0	-0.020	-0.002	30.237	0.010	0.010	0.000	0.000	0.000	0.000
108	A	1568	LEU	0	-0.007	-0.012	30.880	-0.012	-0.012	0.000	0.000	0.000	0.000
109	A	1569	GLY	0	0.034	0.012	32.609	0.012	0.012	0.000	0.000	0.000	0.000
110	A	1570	GLU	-1	-0.804	-0.874	33.087	-0.129	-0.129	0.000	0.000	0.000	0.000
111	A	1571	SER	0	0.063	0.057	32.858	0.004	0.004	0.000	0.000	0.000	0.000
112	A	1572	PRO	0	0.013	0.005	34.796	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	1573	VAL	0	0.022	0.009	37.381	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	1574	PRO	0	-0.056	-0.013	38.910	0.005	0.005	0.000	0.000	0.000	0.000
115	A	1575	HIS	0	0.100	0.040	34.254	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	1576	THR	0	0.017	-0.007	32.480	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	1577	MET	0	-0.031	-0.024	29.333	-0.019	-0.019	0.000	0.000	0.000	0.000
118	A	1578	LEU	0	0.012	0.020	23.781	0.008	0.008	0.000	0.000	0.000	0.000
119	A	1579	ASN	0	-0.030	-0.012	26.093	-0.029	-0.029	0.000	0.000	0.000	0.000
120	A	1580	LEU	0	-0.010	-0.003	20.959	0.016	0.016	0.000	0.000	0.000	0.000
121	A	1581	LYS	1	0.852	0.902	22.775	0.161	0.161	0.000	0.000	0.000	0.000
122	A	1582	GLU	-1	-0.842	-0.903	21.922	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	1583	PRO	0	0.001	-0.006	17.316	-0.042	-0.042	0.000	0.000	0.000	0.000
124	A	1584	LEU	0	-0.033	0.008	13.530	-0.012	-0.012	0.000	0.000	0.000	0.000
125	A	1585	TYR	0	-0.077	-0.054	16.117	0.025	0.025	0.000	0.000	0.000	0.000
126	A	1586	VAL	0	-0.004	-0.016	14.071	-0.042	-0.042	0.000	0.000	0.000	0.000
127	A	1587	GLY	0	0.033	0.004	16.886	0.049	0.049	0.000	0.000	0.000	0.000
128	A	1588	GLY	0	0.057	0.029	19.154	0.016	0.016	0.000	0.000	0.000	0.000
129	A	1589	ALA	0	-0.048	-0.032	20.820	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	1590	PRO	0	-0.002	0.014	21.343	0.008	0.008	0.000	0.000	0.000	0.000
131	A	1591	ASP	-1	-0.779	-0.866	23.972	0.043	0.043	0.000	0.000	0.000	0.000
132	A	1592	PHE	0	0.031	0.001	25.018	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	1593	SER	0	-0.043	-0.039	28.758	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	1594	LYS	1	0.875	0.954	24.838	-0.013	-0.013	0.000	0.000	0.000	0.000
135	A	1595	LEU	0	-0.052	-0.017	24.704	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	1596	ALA	0	0.007	0.001	28.299	0.004	0.004	0.000	0.000	0.000	0.000
137	A	1597	ARG	1	0.881	0.913	30.415	0.016	0.016	0.000	0.000	0.000	0.000
138	A	1598	GLY	0	-0.007	0.008	32.927	0.001	0.001	0.000	0.000	0.000	0.000
139	A	1599	ALA	0	-0.011	-0.006	27.817	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	1600	ALA	0	-0.053	-0.020	29.833	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1601	VAL	0	0.002	0.005	26.694	0.002	0.002	0.000	0.000	0.000	0.000
142	A	1602	ALA	0	-0.011	-0.023	29.782	0.002	0.002	0.000	0.000	0.000	0.000
143	A	1603	SER	0	0.029	0.024	28.264	0.006	0.006	0.000	0.000	0.000	0.000
144	A	1604	GLY	0	0.065	0.034	24.157	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	1605	PHE	0	-0.081	-0.037	19.574	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	1606	ASP	-1	-0.775	-0.877	22.893	0.110	0.110	0.000	0.000	0.000	0.000
147	A	1607	GLY	0	0.035	0.002	22.036	-0.021	-0.021	0.000	0.000	0.000	0.000
148	A	1608	ALA	0	0.001	0.023	17.484	0.027	0.027	0.000	0.000	0.000	0.000
149	A	1609	ILE	0	-0.037	-0.030	14.237	-0.048	-0.048	0.000	0.000	0.000	0.000
150	A	1610	GLN	0	0.001	-0.010	13.280	0.032	0.032	0.000	0.000	0.000	0.000
151	A	1611	LEU	0	-0.017	-0.003	11.504	-0.078	-0.078	0.000	0.000	0.000	0.000
152	A	1612	VAL	0	0.027	0.004	11.342	0.091	0.091	0.000	0.000	0.000	0.000
153	A	1613	SER	0	-0.024	0.001	11.264	-0.165	-0.165	0.000	0.000	0.000	0.000
154	A	1614	LEU	0	0.047	0.016	12.546	0.143	0.143	0.000	0.000	0.000	0.000
155	A	1615	ARG	1	0.917	0.933	13.604	0.375	0.375	0.000	0.000	0.000	0.000
156	A	1616	GLY	0	0.064	0.040	13.280	-0.032	-0.032	0.000	0.000	0.000	0.000
157	A	1617	HIS	0	0.007	0.026	6.808	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	1618	GLN	0	0.031	-0.006	6.381	0.370	0.370	0.000	0.000	0.000	0.000
159	A	1619	LEU	0	-0.001	-0.015	6.927	-0.413	-0.413	0.000	0.000	0.000	0.000
160	A	1620	LEU	0	-0.049	-0.001	7.745	0.141	0.141	0.000	0.000	0.000	0.000
161	A	1621	THR	0	-0.009	-0.035	2.603	0.034	0.790	0.451	-0.462	-0.746	0.001
162	A	1622	GLN	0	0.030	0.005	3.818	-0.283	0.290	0.024	-0.226	-0.371	0.001
163	A	1623	GLU	-1	-0.832	-0.904	2.296	-13.575	-10.684	9.231	-6.714	-5.407	-0.059
164	A	1624	HIS	1	0.776	0.887	4.720	1.306	1.309	-0.001	-0.012	0.010	0.000
165	A	1625	VAL	0	-0.029	0.003	7.362	-0.170	-0.170	0.000	0.000	0.000	0.000
166	A	1626	LEU	0	-0.039	-0.012	9.816	0.105	0.105	0.000	0.000	0.000	0.000
167	A	1627	ARG	1	0.831	0.881	13.094	-0.151	-0.151	0.000	0.000	0.000	0.000
168	A	1628	ALA	0	0.006	0.002	13.175	-0.048	-0.048	0.000	0.000	0.000	0.000
169	A	1629	VAL	0	-0.026	-0.007	15.247	0.035	0.035	0.000	0.000	0.000	0.000
170	A	1630	ASP	-1	-0.796	-0.904	18.937	0.222	0.222	0.000	0.000	0.000	0.000
171	A	1631	VAL	0	-0.033	0.012	14.259	-0.031	-0.031	0.000	0.000	0.000	0.000
172	A	1632	ALA	0	0.016	0.019	16.574	0.070	0.070	0.000	0.000	0.000	0.000
173	A	1633	PRO	0	-0.020	-0.010	14.153	-0.016	-0.016	0.000	0.000	0.000	0.000
174	A	1634	PHE	0	-0.005	-0.014	15.485	-0.048	-0.048	0.000	0.000	0.000	0.000
175	A	1635	ALA	0	-0.015	-0.002	17.715	0.028	0.028	0.000	0.000	0.000	0.000
176	A	1636	GLY	0	0.010	0.010	20.487	-0.020	-0.020	0.000	0.000	0.000	0.000

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