FMO DATABASE

FMODB ID: QY4ZY

Calculation Name: 5CWV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CWV

Chain ID: A

ChEMBL ID:

UniProt ID: G0S4T0

Base Structure: X-ray

Registration Date: 2023-06-26

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	278
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3634364.3298
FMO2-HF: Nuclear repulsion	3526647.948262
FMO2-HF: Total energy	-107716.381538
FMO2-MP2: Total energy	-108028.848989

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:MET)

Summations of interaction energy for fragment #1(A:1396:MET)

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.
-1.208	1.322	-0.006	-1.044	-1.478	0.001

Interaction energy analysis for fragmet #1(A:1396:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.042 / q_NPA : 0.009

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	ASP	-1	-0.784	-0.868	3.440	-0.106	2.191	-0.005	-1.026	-1.265	0.001
4	A	1399	LYS	1	0.938	0.968	4.713	0.408	0.641	-0.001	-0.018	-0.213	0.000
5	A	1400	LEU	0	0.040	0.016	6.401	0.226	0.226	0.000	0.000	0.000	0.000
6	A	1401	PHE	0	0.007	0.014	8.041	0.231	0.231	0.000	0.000	0.000	0.000
7	A	1402	GLN	0	0.017	0.006	9.684	0.117	0.117	0.000	0.000	0.000	0.000
8	A	1403	LEU	0	0.004	0.007	11.559	0.023	0.023	0.000	0.000	0.000	0.000
9	A	1404	PHE	0	0.041	0.019	12.432	0.043	0.043	0.000	0.000	0.000	0.000
10	A	1405	GLN	0	0.026	-0.001	13.730	0.023	0.023	0.000	0.000	0.000	0.000
11	A	1406	LEU	0	-0.001	0.013	16.018	0.007	0.007	0.000	0.000	0.000	0.000
12	A	1407	CYS	0	-0.053	-0.021	16.564	-0.002	-0.002	0.000	0.000	0.000	0.000
13	A	1408	LEU	0	0.010	0.003	17.069	0.012	0.012	0.000	0.000	0.000	0.000
14	A	1409	SER	0	-0.051	-0.019	20.053	0.004	0.004	0.000	0.000	0.000	0.000
15	A	1410	ALA	0	0.029	0.014	21.812	0.007	0.007	0.000	0.000	0.000	0.000
16	A	1411	ILE	0	0.006	0.003	21.012	0.002	0.002	0.000	0.000	0.000	0.000
17	A	1412	SER	0	-0.044	-0.018	24.202	0.008	0.008	0.000	0.000	0.000	0.000
18	A	1413	GLN	0	-0.017	-0.011	25.216	0.010	0.010	0.000	0.000	0.000	0.000
19	A	1414	CYS	0	-0.041	-0.010	27.748	0.000	0.000	0.000	0.000	0.000	0.000
20	A	1415	SER	0	-0.017	-0.003	27.398	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	1416	GLY	0	0.017	-0.002	27.863	-0.009	-0.009	0.000	0.000	0.000	0.000
22	A	1417	THR	0	0.027	0.013	29.374	0.005	0.005	0.000	0.000	0.000	0.000
23	A	1418	PRO	0	0.066	0.030	28.971	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	1419	GLU	-1	-0.865	-0.918	26.983	-0.151	-0.151	0.000	0.000	0.000	0.000
25	A	1420	LEU	0	-0.027	-0.009	23.645	-0.014	-0.014	0.000	0.000	0.000	0.000
26	A	1421	ARG	1	0.851	0.898	24.100	0.047	0.047	0.000	0.000	0.000	0.000
27	A	1422	SER	0	0.040	0.005	23.796	-0.002	-0.002	0.000	0.000	0.000	0.000
28	A	1423	LEU	0	-0.008	0.021	19.430	-0.019	-0.019	0.000	0.000	0.000	0.000
29	A	1424	TYR	0	0.037	0.000	19.843	-0.031	-0.031	0.000	0.000	0.000	0.000
30	A	1425	TYR	0	-0.001	-0.044	19.029	-0.007	-0.007	0.000	0.000	0.000	0.000
31	A	1426	SER	0	-0.026	-0.017	19.095	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	1427	ILE	0	-0.052	-0.026	14.342	-0.042	-0.042	0.000	0.000	0.000	0.000
33	A	1428	CYS	0	-0.047	-0.028	14.420	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	1429	TYR	0	0.017	0.009	14.970	0.037	0.037	0.000	0.000	0.000	0.000
35	A	1430	ARG	1	0.980	0.994	12.865	0.443	0.443	0.000	0.000	0.000	0.000
36	A	1431	TYR	0	-0.020	-0.002	7.471	0.052	0.052	0.000	0.000	0.000	0.000
37	A	1432	LEU	0	-0.039	-0.034	10.468	0.123	0.123	0.000	0.000	0.000	0.000
38	A	1433	THR	0	-0.018	-0.019	12.672	0.026	0.026	0.000	0.000	0.000	0.000
39	A	1434	ALA	0	0.023	0.010	7.823	0.024	0.024	0.000	0.000	0.000	0.000
40	A	1435	VAL	0	-0.067	-0.014	7.084	0.130	0.130	0.000	0.000	0.000	0.000
41	A	1436	VAL	0	-0.144	-0.077	8.344	0.210	0.210	0.000	0.000	0.000	0.000
42	A	1437	ASP	-1	-0.932	-0.949	9.501	-0.294	-0.294	0.000	0.000	0.000	0.000
43	A	1455	ARG	1	1.012	0.995	13.964	-0.346	-0.346	0.000	0.000	0.000	0.000
44	A	1456	SER	0	0.053	0.022	7.827	-0.020	-0.020	0.000	0.000	0.000	0.000
45	A	1457	VAL	0	0.050	0.022	9.089	0.202	0.202	0.000	0.000	0.000	0.000
46	A	1458	THR	0	0.032	0.010	10.346	0.024	0.024	0.000	0.000	0.000	0.000
47	A	1459	ASN	0	-0.001	0.004	11.474	-0.110	-0.110	0.000	0.000	0.000	0.000
48	A	1460	ALA	0	0.040	0.030	7.970	-0.053	-0.053	0.000	0.000	0.000	0.000
49	A	1461	ARG	1	0.950	0.976	9.799	-0.518	-0.518	0.000	0.000	0.000	0.000
50	A	1462	ALA	0	0.036	0.022	12.598	-0.092	-0.092	0.000	0.000	0.000	0.000
51	A	1463	ARG	1	0.779	0.860	6.689	-1.191	-1.191	0.000	0.000	0.000	0.000
52	A	1464	THR	0	0.002	-0.006	11.050	-0.083	-0.083	0.000	0.000	0.000	0.000
53	A	1465	LEU	0	0.022	0.010	13.442	-0.079	-0.079	0.000	0.000	0.000	0.000
54	A	1466	LYS	1	0.931	0.952	16.479	-0.319	-0.319	0.000	0.000	0.000	0.000
55	A	1467	ALA	0	-0.005	0.001	14.973	-0.034	-0.034	0.000	0.000	0.000	0.000
56	A	1468	ILE	0	0.029	0.012	16.846	-0.037	-0.037	0.000	0.000	0.000	0.000
57	A	1469	THR	0	-0.013	-0.023	19.285	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	1470	LEU	0	-0.062	-0.008	19.543	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	1471	TYR	0	0.011	0.003	19.327	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	1472	GLY	0	0.013	0.006	24.376	-0.010	-0.010	0.000	0.000	0.000	0.000
61	A	1473	ASP	-1	-0.749	-0.863	26.242	0.037	0.037	0.000	0.000	0.000	0.000
62	A	1474	ARG	1	0.884	0.962	28.083	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	1475	LEU	0	-0.009	0.000	21.177	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	1476	LEU	0	-0.006	-0.002	24.486	-0.009	-0.009	0.000	0.000	0.000	0.000
65	A	1477	ASN	0	-0.017	-0.019	26.887	-0.009	-0.009	0.000	0.000	0.000	0.000
66	A	1478	VAL	0	0.075	0.046	27.623	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	1479	ILE	0	-0.022	0.005	23.032	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	1480	CYS	0	-0.074	-0.048	27.066	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	1481	ASP	-1	-0.893	-0.957	30.131	-0.031	-0.031	0.000	0.000	0.000	0.000
70	A	1482	ASP	-1	-0.694	-0.817	28.572	-0.066	-0.066	0.000	0.000	0.000	0.000
71	A	1483	ALA	0	-0.082	-0.033	28.687	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	1484	TYR	0	-0.051	-0.036	30.507	0.000	0.000	0.000	0.000	0.000	0.000
73	A	1485	GLY	0	0.052	0.044	33.335	0.003	0.003	0.000	0.000	0.000	0.000
74	A	1486	SER	0	-0.040	-0.034	34.913	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	1487	ASP	-1	-0.808	-0.881	31.787	-0.094	-0.094	0.000	0.000	0.000	0.000
76	A	1488	THR	0	0.075	0.028	32.392	0.000	0.000	0.000	0.000	0.000	0.000
77	A	1489	THR	0	-0.037	-0.030	28.795	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	1490	CYS	0	-0.059	-0.017	27.456	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	1491	GLN	0	0.015	0.014	27.705	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	1492	THR	0	-0.034	-0.040	26.561	0.005	0.005	0.000	0.000	0.000	0.000
81	A	1493	ALA	0	-0.010	-0.004	23.483	0.000	0.000	0.000	0.000	0.000	0.000
82	A	1494	ALA	0	0.008	0.011	23.476	0.001	0.001	0.000	0.000	0.000	0.000
83	A	1495	MET	0	0.009	0.014	24.925	0.012	0.012	0.000	0.000	0.000	0.000
84	A	1496	ILE	0	-0.034	-0.013	20.993	0.008	0.008	0.000	0.000	0.000	0.000
85	A	1497	LEU	0	-0.021	-0.005	18.871	0.005	0.005	0.000	0.000	0.000	0.000
86	A	1498	LEU	0	0.010	0.004	21.104	0.021	0.021	0.000	0.000	0.000	0.000
87	A	1499	ASN	0	0.032	0.018	22.415	0.026	0.026	0.000	0.000	0.000	0.000
88	A	1500	ALA	0	0.026	0.016	17.354	0.010	0.010	0.000	0.000	0.000	0.000
89	A	1501	LEU	0	-0.012	0.005	18.420	0.037	0.037	0.000	0.000	0.000	0.000
90	A	1502	VAL	0	0.013	0.000	20.093	0.028	0.028	0.000	0.000	0.000	0.000
91	A	1503	HIS	0	0.001	0.031	16.762	0.023	0.023	0.000	0.000	0.000	0.000
92	A	1504	THR	0	0.013	-0.020	14.547	0.032	0.032	0.000	0.000	0.000	0.000
93	A	1505	SER	0	-0.030	-0.024	17.065	0.039	0.039	0.000	0.000	0.000	0.000
94	A	1506	ARG	1	0.839	0.922	19.824	-0.042	-0.042	0.000	0.000	0.000	0.000
95	A	1507	ALA	0	0.025	0.018	15.802	0.011	0.011	0.000	0.000	0.000	0.000
96	A	1508	SER	0	-0.078	-0.035	16.773	0.069	0.069	0.000	0.000	0.000	0.000
97	A	1509	SER	0	-0.070	-0.039	17.732	-0.009	-0.009	0.000	0.000	0.000	0.000
98	A	1510	ALA	0	0.069	0.036	18.576	-0.019	-0.019	0.000	0.000	0.000	0.000
99	A	1511	ALA	0	-0.060	-0.021	18.443	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	1512	GLY	0	0.027	0.003	20.260	0.000	0.000	0.000	0.000	0.000	0.000
101	A	1513	VAL	0	-0.005	0.006	23.916	-0.003	-0.003	0.000	0.000	0.000	0.000
102	A	1514	SER	0	-0.010	-0.011	25.256	-0.009	-0.009	0.000	0.000	0.000	0.000
103	A	1515	PRO	0	0.000	0.003	24.512	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	1516	ALA	0	0.061	0.047	26.657	0.002	0.002	0.000	0.000	0.000	0.000
105	A	1517	ASP	-1	-0.922	-0.968	28.771	0.083	0.083	0.000	0.000	0.000	0.000
106	A	1518	VAL	0	0.015	0.007	24.412	0.006	0.006	0.000	0.000	0.000	0.000
107	A	1519	ASP	-1	-0.863	-0.915	26.994	0.060	0.060	0.000	0.000	0.000	0.000
108	A	1520	CYS	0	-0.113	-0.033	23.551	0.005	0.005	0.000	0.000	0.000	0.000
109	A	1521	PRO	0	0.048	0.017	23.537	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	1522	ILE	0	0.012	-0.005	21.851	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	1523	ILE	0	0.049	0.007	25.314	-0.012	-0.012	0.000	0.000	0.000	0.000
112	A	1524	ASP	-1	-0.813	-0.890	28.053	0.043	0.043	0.000	0.000	0.000	0.000
113	A	1525	ALA	0	0.001	0.002	27.696	-0.005	-0.005	0.000	0.000	0.000	0.000
114	A	1526	LEU	0	-0.015	-0.009	26.834	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	1527	ASN	0	-0.024	-0.013	30.520	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	1528	ARG	1	0.771	0.855	29.776	-0.051	-0.051	0.000	0.000	0.000	0.000
117	A	1529	LEU	0	-0.034	-0.019	30.333	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	1530	ASN	0	-0.024	-0.013	34.314	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	1531	PHE	0	0.053	0.026	30.072	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	1532	ILE	0	-0.014	-0.023	31.353	-0.004	-0.004	0.000	0.000	0.000	0.000
121	A	1533	GLY	0	0.035	0.024	34.306	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	1534	VAL	0	0.025	0.012	35.239	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	1535	LEU	0	-0.028	0.014	31.140	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	1536	VAL	0	-0.007	-0.006	35.012	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	1537	ASP	-1	-0.847	-0.901	37.603	-0.015	-0.015	0.000	0.000	0.000	0.000
126	A	1538	SER	0	0.032	-0.008	37.099	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	1539	LEU	0	-0.039	-0.030	36.062	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	1540	LYS	1	0.790	0.897	39.905	0.014	0.014	0.000	0.000	0.000	0.000
129	A	1541	GLU	-1	-0.902	-0.948	42.088	-0.028	-0.028	0.000	0.000	0.000	0.000
130	A	1542	ILE	0	-0.035	-0.015	35.886	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	1543	LEU	0	0.026	0.011	39.744	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	1544	ASN	0	0.015	-0.004	42.098	-0.002	-0.002	0.000	0.000	0.000	0.000
133	A	1545	GLU	-1	-0.798	-0.873	35.593	-0.048	-0.048	0.000	0.000	0.000	0.000
134	A	1546	TRP	0	-0.055	-0.027	33.003	-0.005	-0.005	0.000	0.000	0.000	0.000
135	A	1547	LEU	0	-0.019	-0.009	38.374	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	1548	ALA	0	-0.006	0.022	40.512	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	1549	PRO	0	-0.076	-0.054	36.359	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	1569	ALA	0	0.038	0.020	40.360	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1570	SER	0	-0.044	-0.038	39.336	0.004	0.004	0.000	0.000	0.000	0.000
140	A	1571	PRO	0	0.053	0.049	34.430	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	1572	SER	0	0.045	0.034	30.191	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	1573	GLN	0	0.150	0.071	31.913	0.008	0.008	0.000	0.000	0.000	0.000
143	A	1574	GLN	0	-0.024	0.001	24.439	0.004	0.004	0.000	0.000	0.000	0.000
144	A	1575	TYR	0	-0.028	-0.027	28.408	0.001	0.001	0.000	0.000	0.000	0.000
145	A	1576	THR	0	0.022	-0.012	29.986	0.004	0.004	0.000	0.000	0.000	0.000
146	A	1577	SER	0	-0.011	-0.025	28.840	0.005	0.005	0.000	0.000	0.000	0.000
147	A	1578	ALA	0	-0.056	-0.023	26.147	0.005	0.005	0.000	0.000	0.000	0.000
148	A	1579	LYS	1	0.843	0.914	27.512	0.049	0.049	0.000	0.000	0.000	0.000
149	A	1580	LEU	0	0.028	0.010	30.501	0.008	0.008	0.000	0.000	0.000	0.000
150	A	1581	ALA	0	-0.016	0.000	25.791	0.006	0.006	0.000	0.000	0.000	0.000
151	A	1582	LEU	0	0.008	0.005	25.755	0.011	0.011	0.000	0.000	0.000	0.000
152	A	1583	LEU	0	0.016	0.005	27.623	0.010	0.010	0.000	0.000	0.000	0.000
153	A	1584	LEU	0	0.020	0.024	28.737	0.007	0.007	0.000	0.000	0.000	0.000
154	A	1585	GLN	0	-0.035	-0.031	22.198	0.021	0.021	0.000	0.000	0.000	0.000
155	A	1586	LEU	0	-0.013	-0.007	27.075	0.011	0.011	0.000	0.000	0.000	0.000
156	A	1587	CYS	0	-0.037	-0.017	29.468	0.006	0.006	0.000	0.000	0.000	0.000
157	A	1588	GLN	0	0.038	0.033	26.173	0.009	0.009	0.000	0.000	0.000	0.000
158	A	1589	THR	0	-0.035	-0.020	27.153	0.010	0.010	0.000	0.000	0.000	0.000
159	A	1590	ARG	1	0.922	0.953	30.182	-0.059	-0.059	0.000	0.000	0.000	0.000
160	A	1591	GLN	0	-0.068	-0.048	29.742	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	1592	GLY	0	0.059	0.028	31.006	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	1593	ALA	0	0.027	0.025	31.948	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	1594	LYS	1	0.885	0.954	34.734	-0.042	-0.042	0.000	0.000	0.000	0.000
164	A	1595	TYR	0	-0.049	-0.046	32.326	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	1596	VAL	0	0.060	0.028	33.547	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	1597	LEU	0	-0.031	-0.018	36.469	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	1598	GLN	0	-0.040	-0.023	39.388	0.001	0.001	0.000	0.000	0.000	0.000
168	A	1599	ALA	0	-0.012	0.007	38.200	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1600	ASN	0	-0.034	-0.020	40.155	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	1601	LEU	0	0.079	0.036	37.531	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	1602	PHE	0	0.021	-0.001	40.803	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	1603	ARG	1	0.876	0.940	43.897	0.001	0.001	0.000	0.000	0.000	0.000
173	A	1604	ALA	0	0.052	0.031	41.665	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	1605	LEU	0	0.000	0.001	39.803	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	1606	GLU	-1	-0.836	-0.896	43.672	-0.012	-0.012	0.000	0.000	0.000	0.000
176	A	1607	GLN	0	-0.052	-0.035	46.286	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	1608	SER	0	0.005	0.006	43.736	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	1609	GLY	0	-0.017	-0.006	45.728	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	1610	VAL	0	-0.046	-0.020	41.826	0.000	0.000	0.000	0.000	0.000	0.000
180	A	1611	PHE	0	-0.003	-0.017	40.663	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	1612	ALA	0	-0.006	0.009	46.434	0.001	0.001	0.000	0.000	0.000	0.000
182	A	1613	ALA	0	-0.005	-0.009	49.450	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1614	ASP	-1	-0.883	-0.936	49.141	-0.022	-0.022	0.000	0.000	0.000	0.000
184	A	1615	PRO	0	-0.002	0.003	45.937	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	1616	GLU	-1	-0.822	-0.895	47.887	-0.032	-0.032	0.000	0.000	0.000	0.000
186	A	1617	LEU	0	-0.055	-0.009	50.131	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	1618	VAL	0	-0.015	0.001	48.052	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1626	VAL	0	0.008	-0.005	43.598	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	1627	PRO	0	0.033	0.011	44.656	0.003	0.003	0.000	0.000	0.000	0.000
190	A	1628	ARG	1	0.923	0.951	45.788	0.034	0.034	0.000	0.000	0.000	0.000
191	A	1629	VAL	0	0.047	0.020	44.247	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1630	VAL	0	0.024	0.016	40.163	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	1631	ALA	0	-0.009	0.002	41.656	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	1632	LEU	0	0.003	-0.002	43.431	0.001	0.001	0.000	0.000	0.000	0.000
195	A	1633	GLU	-1	-0.904	-0.951	36.777	-0.062	-0.062	0.000	0.000	0.000	0.000
196	A	1634	ARG	1	0.886	0.941	35.443	0.068	0.068	0.000	0.000	0.000	0.000
197	A	1635	HIS	0	0.019	0.011	39.178	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	1636	TYR	0	0.004	-0.041	40.698	0.003	0.003	0.000	0.000	0.000	0.000
199	A	1637	ALA	0	0.005	0.007	35.363	0.002	0.002	0.000	0.000	0.000	0.000
200	A	1638	LEU	0	-0.027	-0.001	36.103	0.002	0.002	0.000	0.000	0.000	0.000
201	A	1639	LEU	0	-0.004	-0.008	37.738	0.003	0.003	0.000	0.000	0.000	0.000
202	A	1640	VAL	0	0.006	0.013	34.514	0.004	0.004	0.000	0.000	0.000	0.000
203	A	1641	ALA	0	-0.025	-0.007	33.447	0.004	0.004	0.000	0.000	0.000	0.000
204	A	1642	LEU	0	0.009	-0.006	34.675	0.005	0.005	0.000	0.000	0.000	0.000
205	A	1643	ALA	0	0.014	0.014	37.317	0.004	0.004	0.000	0.000	0.000	0.000
206	A	1644	ARG	1	0.789	0.859	32.725	0.035	0.035	0.000	0.000	0.000	0.000
207	A	1645	VAL	0	-0.034	-0.013	32.880	0.005	0.005	0.000	0.000	0.000	0.000
208	A	1646	VAL	0	-0.006	-0.002	34.932	0.005	0.005	0.000	0.000	0.000	0.000
209	A	1647	GLY	0	0.031	0.015	37.432	0.003	0.003	0.000	0.000	0.000	0.000
210	A	1648	ALA	0	-0.022	0.002	32.575	0.004	0.004	0.000	0.000	0.000	0.000
211	A	1649	ALA	0	0.003	-0.007	34.574	0.005	0.005	0.000	0.000	0.000	0.000
212	A	1650	VAL	0	-0.043	-0.021	36.452	0.003	0.003	0.000	0.000	0.000	0.000
213	A	1651	THR	0	-0.013	-0.031	35.773	0.004	0.004	0.000	0.000	0.000	0.000
214	A	1652	ALA	0	-0.027	0.006	33.438	0.004	0.004	0.000	0.000	0.000	0.000
215	A	1653	ARG	1	0.861	0.914	35.088	-0.017	-0.017	0.000	0.000	0.000	0.000
216	A	1654	GLY	0	0.055	0.037	38.175	0.003	0.003	0.000	0.000	0.000	0.000
217	A	1655	ALA	0	0.031	-0.009	41.178	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	1656	HIS	0	-0.001	0.009	42.615	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	1657	ASN	0	0.012	-0.009	41.727	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1658	ILE	0	0.074	0.062	42.848	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	1659	VAL	0	-0.022	-0.010	45.367	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	1660	GLN	0	-0.025	-0.009	44.684	-0.003	-0.003	0.000	0.000	0.000	0.000
223	A	1661	GLY	0	0.079	0.041	44.381	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	1662	ARG	1	0.958	0.992	45.001	-0.005	-0.005	0.000	0.000	0.000	0.000
225	A	1663	LYS	1	0.876	0.945	48.563	0.002	0.002	0.000	0.000	0.000	0.000
226	A	1664	PHE	0	0.010	-0.002	43.215	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	1665	LEU	0	0.035	0.017	45.025	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	1666	THR	0	-0.056	-0.039	48.298	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1667	GLN	0	-0.094	-0.057	50.211	0.001	0.001	0.000	0.000	0.000	0.000
230	A	1668	HIS	0	0.009	-0.001	47.149	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	1669	ARG	0	0.085	0.072	49.793	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	1670	GLY	0	-0.026	-0.002	52.034	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1671	LEU	0	0.067	0.045	46.231	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	1672	VAL	0	0.002	-0.010	46.291	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	1673	VAL	0	-0.033	-0.016	48.195	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1674	HIS	0	-0.029	-0.036	49.292	0.001	0.001	0.000	0.000	0.000	0.000
237	A	1675	VAL	0	-0.009	-0.005	44.073	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	1676	LEU	0	0.013	0.011	45.128	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	1677	LYS	1	0.885	0.958	47.903	0.017	0.017	0.000	0.000	0.000	0.000
240	A	1678	LYS	1	0.877	0.958	46.617	0.024	0.024	0.000	0.000	0.000	0.000
241	A	1703	MET	0	0.013	-0.005	44.982	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	1704	THR	0	0.067	0.020	45.480	-0.003	-0.003	0.000	0.000	0.000	0.000
243	A	1705	ARG	1	0.908	0.953	46.023	0.054	0.054	0.000	0.000	0.000	0.000
244	A	1706	ARG	1	0.783	0.873	41.685	0.073	0.073	0.000	0.000	0.000	0.000
245	A	1707	ASP	-1	-0.752	-0.839	40.789	-0.079	-0.079	0.000	0.000	0.000	0.000
246	A	1708	GLU	-1	-0.904	-0.966	41.808	-0.053	-0.053	0.000	0.000	0.000	0.000
247	A	1709	ILE	0	0.002	0.004	42.459	0.002	0.002	0.000	0.000	0.000	0.000
248	A	1710	LEU	0	0.028	0.011	36.964	0.001	0.001	0.000	0.000	0.000	0.000
249	A	1711	ALA	0	-0.003	0.001	39.742	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1712	GLN	0	-0.059	-0.047	41.175	0.001	0.001	0.000	0.000	0.000	0.000
251	A	1713	GLN	0	-0.042	-0.019	36.881	-0.001	-0.001	0.000	0.000	0.000	0.000
252	A	1714	ALA	0	0.042	0.018	37.295	0.002	0.002	0.000	0.000	0.000	0.000
253	A	1715	LEU	0	-0.031	-0.014	38.575	0.002	0.002	0.000	0.000	0.000	0.000
254	A	1716	GLU	-1	-0.869	-0.929	41.411	-0.037	-0.037	0.000	0.000	0.000	0.000
255	A	1717	GLU	-1	-0.828	-0.884	34.855	-0.062	-0.062	0.000	0.000	0.000	0.000
256	A	1718	ARG	1	0.738	0.839	33.756	0.059	0.059	0.000	0.000	0.000	0.000
257	A	1719	ILE	0	-0.022	-0.016	38.498	0.004	0.004	0.000	0.000	0.000	0.000
258	A	1720	GLU	-1	-0.944	-0.965	39.331	-0.032	-0.032	0.000	0.000	0.000	0.000
259	A	1721	GLU	-1	-0.771	-0.874	33.570	-0.046	-0.046	0.000	0.000	0.000	0.000
260	A	1722	LEU	0	-0.021	0.001	37.593	0.003	0.003	0.000	0.000	0.000	0.000
261	A	1723	ALA	0	-0.007	-0.003	40.110	0.004	0.004	0.000	0.000	0.000	0.000
262	A	1724	GLU	-1	-0.835	-0.893	34.961	-0.021	-0.021	0.000	0.000	0.000	0.000
263	A	1725	ALA	0	0.011	0.002	37.332	0.004	0.004	0.000	0.000	0.000	0.000
264	A	1726	PHE	0	0.008	-0.012	38.735	0.003	0.003	0.000	0.000	0.000	0.000
265	A	1727	MET	0	-0.003	-0.004	41.862	0.002	0.002	0.000	0.000	0.000	0.000
266	A	1728	LEU	0	-0.015	-0.002	35.912	0.003	0.003	0.000	0.000	0.000	0.000
267	A	1729	LEU	0	0.013	0.002	40.104	0.003	0.003	0.000	0.000	0.000	0.000
268	A	1730	ILE	0	-0.023	-0.006	41.843	0.002	0.002	0.000	0.000	0.000	0.000
269	A	1731	THR	0	0.031	0.009	41.488	0.001	0.001	0.000	0.000	0.000	0.000
270	A	1732	ALA	0	-0.077	-0.020	40.255	0.002	0.002	0.000	0.000	0.000	0.000
271	A	1733	THR	0	-0.087	-0.038	42.290	0.001	0.001	0.000	0.000	0.000	0.000
272	A	1734	GLY	0	0.009	0.003	45.750	0.002	0.002	0.000	0.000	0.000	0.000
273	A	1735	PHE	0	-0.014	-0.045	47.625	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1736	LEU	0	0.011	-0.004	49.611	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1737	GLU	-1	-0.883	-0.935	50.601	0.004	0.004	0.000	0.000	0.000	0.000
276	A	1738	TYR	0	-0.057	-0.030	52.405	0.001	0.001	0.000	0.000	0.000	0.000
277	A	1739	GLH	0	-0.079	-0.070	53.695	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1740	SER	0	-0.098	-0.033	55.976	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1396:MET)