FMO DATABASE

FMODB ID: R9K68

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:

Apendix: None

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	278
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3622610.782932
FMO2-HF: Nuclear repulsion	3514895.142898
FMO2-HF: Total energy	-107715.640033
FMO2-MP2: Total energy	-108028.143304

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.
0.229	2.375	-0.007	-0.964	-1.175	0.002

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 : 0.066 / q_NPA : 0.021

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	-0.833	-0.906	3.768	0.707	2.853	-0.007	-0.964	-1.175	0.002
4	A	1399	LYS	1	0.961	0.974	5.051	0.854	0.854	0.000	0.000	0.000	0.000
5	A	1400	LEU	0	0.021	0.003	6.729	0.219	0.219	0.000	0.000	0.000	0.000
6	A	1401	PHE	0	0.023	0.023	8.269	0.205	0.205	0.000	0.000	0.000	0.000
7	A	1402	GLN	0	0.047	0.021	9.977	0.082	0.082	0.000	0.000	0.000	0.000
8	A	1403	LEU	0	-0.011	-0.002	11.705	0.017	0.017	0.000	0.000	0.000	0.000
9	A	1404	PHE	0	0.049	0.020	12.483	0.048	0.048	0.000	0.000	0.000	0.000
10	A	1405	GLN	0	0.015	-0.001	13.983	0.017	0.017	0.000	0.000	0.000	0.000
11	A	1406	LEU	0	0.002	0.011	16.235	0.009	0.009	0.000	0.000	0.000	0.000
12	A	1407	CYS	0	-0.067	-0.032	16.658	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	1408	LEU	0	0.020	0.005	17.398	0.010	0.010	0.000	0.000	0.000	0.000
14	A	1409	SER	0	-0.049	-0.005	20.288	0.003	0.003	0.000	0.000	0.000	0.000
15	A	1410	ALA	0	0.039	0.020	22.178	0.006	0.006	0.000	0.000	0.000	0.000
16	A	1411	ILE	0	0.025	0.009	21.255	0.004	0.004	0.000	0.000	0.000	0.000
17	A	1412	SER	0	-0.037	-0.022	24.499	0.006	0.006	0.000	0.000	0.000	0.000
18	A	1413	GLN	0	-0.077	-0.042	26.447	0.007	0.007	0.000	0.000	0.000	0.000
19	A	1414	CYS	0	-0.027	0.000	27.780	0.000	0.000	0.000	0.000	0.000	0.000
20	A	1415	SER	0	-0.034	0.001	28.125	0.001	0.001	0.000	0.000	0.000	0.000
21	A	1416	GLY	0	0.022	-0.008	28.466	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	1417	THR	0	0.021	0.009	30.171	0.004	0.004	0.000	0.000	0.000	0.000
23	A	1418	PRO	0	0.080	0.033	29.489	-0.006	-0.006	0.000	0.000	0.000	0.000
24	A	1419	GLU	-1	-0.869	-0.929	27.625	-0.128	-0.128	0.000	0.000	0.000	0.000
25	A	1420	LEU	0	-0.039	-0.015	24.140	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	1421	ARG	1	0.861	0.901	24.415	0.038	0.038	0.000	0.000	0.000	0.000
27	A	1422	SER	0	0.058	0.025	24.249	0.003	0.003	0.000	0.000	0.000	0.000
28	A	1423	LEU	0	-0.013	0.012	19.678	-0.014	-0.014	0.000	0.000	0.000	0.000
29	A	1424	TYR	0	0.021	-0.007	20.183	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	1425	TYR	0	0.001	-0.037	19.363	-0.001	-0.001	0.000	0.000	0.000	0.000
31	A	1426	SER	0	-0.022	-0.013	19.433	0.002	0.002	0.000	0.000	0.000	0.000
32	A	1427	ILE	0	-0.048	-0.025	14.633	-0.026	-0.026	0.000	0.000	0.000	0.000
33	A	1428	CYS	0	-0.032	-0.019	14.587	-0.006	-0.006	0.000	0.000	0.000	0.000
34	A	1429	TYR	0	0.023	0.017	15.304	0.044	0.044	0.000	0.000	0.000	0.000
35	A	1430	ARG	1	0.976	0.987	13.066	0.368	0.368	0.000	0.000	0.000	0.000
36	A	1431	TYR	0	-0.020	-0.005	7.725	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	1432	LEU	0	-0.042	-0.027	10.560	0.139	0.139	0.000	0.000	0.000	0.000
38	A	1433	THR	0	-0.036	-0.040	12.836	0.037	0.037	0.000	0.000	0.000	0.000
39	A	1434	ALA	0	-0.024	0.007	8.283	-0.030	-0.030	0.000	0.000	0.000	0.000
40	A	1435	VAL	0	-0.057	-0.020	7.188	0.090	0.090	0.000	0.000	0.000	0.000
41	A	1436	VAL	0	-0.096	-0.055	8.208	0.228	0.228	0.000	0.000	0.000	0.000
42	A	1437	ASP	-1	-0.937	-0.948	9.236	-0.202	-0.202	0.000	0.000	0.000	0.000
43	A	1455	ARG	1	0.994	0.987	14.216	-0.308	-0.308	0.000	0.000	0.000	0.000
44	A	1456	SER	0	0.053	0.015	8.137	-0.021	-0.021	0.000	0.000	0.000	0.000
45	A	1457	VAL	0	0.048	0.023	9.378	0.222	0.222	0.000	0.000	0.000	0.000
46	A	1458	THR	0	0.026	0.002	10.607	0.033	0.033	0.000	0.000	0.000	0.000
47	A	1459	ASN	0	0.014	0.001	11.472	-0.090	-0.090	0.000	0.000	0.000	0.000
48	A	1460	ALA	0	0.049	0.043	8.247	-0.044	-0.044	0.000	0.000	0.000	0.000
49	A	1461	ARG	1	0.966	0.974	10.135	-0.520	-0.520	0.000	0.000	0.000	0.000
50	A	1462	ALA	0	0.013	0.017	12.825	-0.096	-0.096	0.000	0.000	0.000	0.000
51	A	1463	ARG	1	0.808	0.880	6.663	-1.093	-1.093	0.000	0.000	0.000	0.000
52	A	1464	THR	0	-0.018	-0.014	11.490	-0.079	-0.079	0.000	0.000	0.000	0.000
53	A	1465	LEU	0	0.033	0.022	13.855	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	1466	LYS	1	0.941	0.959	16.711	-0.288	-0.288	0.000	0.000	0.000	0.000
55	A	1467	ALA	0	0.001	0.003	15.401	-0.033	-0.033	0.000	0.000	0.000	0.000
56	A	1468	ILE	0	0.016	0.003	16.977	-0.033	-0.033	0.000	0.000	0.000	0.000
57	A	1469	THR	0	-0.033	-0.024	19.629	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	1470	LEU	0	-0.064	-0.008	20.133	-0.008	-0.008	0.000	0.000	0.000	0.000
59	A	1471	TYR	0	0.017	0.000	19.941	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	1472	GLY	0	0.026	0.023	24.844	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	1473	ASP	-1	-0.728	-0.863	26.728	0.040	0.040	0.000	0.000	0.000	0.000
62	A	1474	ARG	1	0.911	0.974	28.411	-0.016	-0.016	0.000	0.000	0.000	0.000
63	A	1475	LEU	0	-0.014	-0.007	21.739	-0.008	-0.008	0.000	0.000	0.000	0.000
64	A	1476	LEU	0	-0.007	-0.006	24.585	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	1477	ASN	0	0.014	-0.003	27.311	-0.007	-0.007	0.000	0.000	0.000	0.000
66	A	1478	VAL	0	0.035	0.035	27.802	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	1479	ILE	0	-0.013	-0.002	23.170	-0.006	-0.006	0.000	0.000	0.000	0.000
68	A	1480	CYS	0	-0.073	-0.039	27.245	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	1481	ASP	-1	-0.917	-0.973	30.086	-0.020	-0.020	0.000	0.000	0.000	0.000
70	A	1482	ASP	-1	-0.719	-0.818	29.075	-0.052	-0.052	0.000	0.000	0.000	0.000
71	A	1483	ALA	0	-0.069	-0.038	29.076	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	1484	TYR	0	-0.078	-0.049	30.763	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	1485	GLY	0	0.092	0.054	34.262	0.003	0.003	0.000	0.000	0.000	0.000
74	A	1486	SER	0	-0.057	-0.028	35.564	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	1487	ASP	-1	-0.809	-0.897	32.108	-0.079	-0.079	0.000	0.000	0.000	0.000
76	A	1488	THR	0	0.088	0.037	33.044	0.002	0.002	0.000	0.000	0.000	0.000
77	A	1489	THR	0	-0.053	-0.050	29.379	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	1490	CYS	0	-0.072	-0.015	27.837	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	1491	GLN	0	0.027	0.018	27.777	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	1492	THR	0	-0.032	-0.030	26.531	0.006	0.006	0.000	0.000	0.000	0.000
81	A	1493	ALA	0	-0.008	-0.004	23.486	0.002	0.002	0.000	0.000	0.000	0.000
82	A	1494	ALA	0	0.021	0.021	23.508	0.003	0.003	0.000	0.000	0.000	0.000
83	A	1495	MET	0	0.011	0.015	25.190	0.013	0.013	0.000	0.000	0.000	0.000
84	A	1496	ILE	0	-0.046	-0.020	20.872	0.009	0.009	0.000	0.000	0.000	0.000
85	A	1497	LEU	0	-0.011	0.002	19.029	0.010	0.010	0.000	0.000	0.000	0.000
86	A	1498	LEU	0	0.033	0.014	21.088	0.021	0.021	0.000	0.000	0.000	0.000
87	A	1499	ASN	0	0.023	0.013	22.828	0.025	0.025	0.000	0.000	0.000	0.000
88	A	1500	ALA	0	0.017	0.007	17.628	0.012	0.012	0.000	0.000	0.000	0.000
89	A	1501	LEU	0	-0.016	-0.007	18.547	0.036	0.036	0.000	0.000	0.000	0.000
90	A	1502	VAL	0	-0.008	-0.010	20.229	0.025	0.025	0.000	0.000	0.000	0.000
91	A	1503	HIS	0	-0.023	0.009	17.060	0.021	0.021	0.000	0.000	0.000	0.000
92	A	1504	THR	0	0.009	-0.017	14.559	0.027	0.027	0.000	0.000	0.000	0.000
93	A	1505	SER	0	-0.002	0.006	17.143	0.034	0.034	0.000	0.000	0.000	0.000
94	A	1506	ARG	1	0.863	0.924	20.066	-0.056	-0.056	0.000	0.000	0.000	0.000
95	A	1507	ALA	0	0.016	0.021	16.171	0.009	0.009	0.000	0.000	0.000	0.000
96	A	1508	SER	0	-0.090	-0.041	17.344	0.058	0.058	0.000	0.000	0.000	0.000
97	A	1509	SER	0	-0.025	-0.026	18.243	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	1510	ALA	0	0.021	0.020	18.557	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	1511	ALA	0	-0.043	-0.015	18.198	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	1512	GLY	0	0.037	0.011	20.198	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	1513	VAL	0	-0.009	0.003	23.907	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	1514	SER	0	-0.007	-0.009	25.152	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	1515	PRO	0	-0.009	-0.006	24.560	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	1516	ALA	0	0.063	0.032	26.348	0.005	0.005	0.000	0.000	0.000	0.000
105	A	1517	ASP	-1	-1.021	-0.990	28.782	0.087	0.087	0.000	0.000	0.000	0.000
106	A	1518	VAL	0	-0.016	-0.012	24.721	0.006	0.006	0.000	0.000	0.000	0.000
107	A	1519	ASP	-1	-0.838	-0.918	27.124	0.065	0.065	0.000	0.000	0.000	0.000
108	A	1520	CYS	0	-0.136	-0.031	23.767	0.004	0.004	0.000	0.000	0.000	0.000
109	A	1521	PRO	0	0.074	0.021	23.676	-0.010	-0.010	0.000	0.000	0.000	0.000
110	A	1522	ILE	0	0.019	-0.008	22.061	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	1523	ILE	0	0.054	-0.003	25.614	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	1524	ASP	-1	-0.838	-0.904	28.300	0.047	0.047	0.000	0.000	0.000	0.000
113	A	1525	ALA	0	0.010	0.000	27.951	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	1526	LEU	0	-0.011	-0.004	27.021	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	1527	ASN	0	-0.019	-0.017	30.754	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	1528	ARG	1	0.764	0.866	30.006	-0.053	-0.053	0.000	0.000	0.000	0.000
117	A	1529	LEU	0	-0.045	-0.017	30.657	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	1530	ASN	0	-0.044	-0.019	34.600	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	1531	PHE	0	0.068	0.023	30.121	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	1532	ILE	0	-0.004	-0.018	31.602	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	1533	GLY	0	0.027	0.019	34.494	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	1534	VAL	0	0.030	0.016	35.520	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	1535	LEU	0	-0.032	0.011	31.580	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	1536	VAL	0	-0.008	-0.013	35.436	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	1537	ASP	-1	-0.828	-0.897	38.000	-0.009	-0.009	0.000	0.000	0.000	0.000
126	A	1538	SER	0	-0.006	-0.017	37.101	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	1539	LEU	0	-0.049	-0.031	36.073	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	1540	LYS	1	0.833	0.919	39.889	0.008	0.008	0.000	0.000	0.000	0.000
129	A	1541	GLU	-1	-0.922	-0.959	42.226	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	1542	ILE	0	-0.001	-0.001	36.176	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	1543	LEU	0	0.044	0.017	40.031	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	1544	ASN	0	0.000	-0.018	42.229	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1545	GLU	-1	-0.793	-0.854	35.950	-0.035	-0.035	0.000	0.000	0.000	0.000
134	A	1546	TRP	0	-0.072	-0.024	33.450	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	1547	LEU	0	-0.042	-0.032	38.614	-0.004	-0.004	0.000	0.000	0.000	0.000
136	A	1548	ALA	0	-0.005	0.019	40.711	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	1549	PRO	0	-0.028	-0.008	37.116	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	1569	ALA	0	0.033	0.019	40.361	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1570	SER	0	-0.022	-0.039	39.244	0.003	0.003	0.000	0.000	0.000	0.000
140	A	1571	PRO	0	0.008	0.032	34.620	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	1572	SER	0	0.034	0.014	30.534	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	1573	GLN	0	0.142	0.062	31.626	0.009	0.009	0.000	0.000	0.000	0.000
143	A	1574	GLN	0	-0.026	-0.008	24.264	0.003	0.003	0.000	0.000	0.000	0.000
144	A	1575	TYR	0	-0.032	-0.023	28.339	0.002	0.002	0.000	0.000	0.000	0.000
145	A	1576	THR	0	0.051	-0.002	30.159	0.004	0.004	0.000	0.000	0.000	0.000
146	A	1577	SER	0	-0.022	-0.028	29.040	0.006	0.006	0.000	0.000	0.000	0.000
147	A	1578	ALA	0	-0.043	-0.019	26.244	0.005	0.005	0.000	0.000	0.000	0.000
148	A	1579	LYS	1	0.844	0.917	27.619	0.036	0.036	0.000	0.000	0.000	0.000
149	A	1580	LEU	0	0.025	0.004	30.455	0.007	0.007	0.000	0.000	0.000	0.000
150	A	1581	ALA	0	-0.025	0.000	26.012	0.006	0.006	0.000	0.000	0.000	0.000
151	A	1582	LEU	0	0.024	0.014	25.986	0.010	0.010	0.000	0.000	0.000	0.000
152	A	1583	LEU	0	0.016	0.000	27.779	0.009	0.009	0.000	0.000	0.000	0.000
153	A	1584	LEU	0	0.003	0.013	29.089	0.006	0.006	0.000	0.000	0.000	0.000
154	A	1585	GLN	0	-0.034	-0.020	22.470	0.020	0.020	0.000	0.000	0.000	0.000
155	A	1586	LEU	0	-0.018	-0.016	27.356	0.010	0.010	0.000	0.000	0.000	0.000
156	A	1587	CYS	0	-0.042	-0.018	29.551	0.004	0.004	0.000	0.000	0.000	0.000
157	A	1588	GLN	0	0.047	0.036	26.572	0.008	0.008	0.000	0.000	0.000	0.000
158	A	1589	THR	0	-0.035	-0.010	27.211	0.009	0.009	0.000	0.000	0.000	0.000
159	A	1590	ARG	1	1.032	1.011	30.113	-0.063	-0.063	0.000	0.000	0.000	0.000
160	A	1591	GLN	0	-0.050	-0.042	29.649	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	1592	GLY	0	0.050	0.024	31.088	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	1593	ALA	0	0.040	0.036	32.055	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	1594	LYS	1	0.886	0.942	34.696	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	1595	TYR	0	-0.055	-0.042	32.420	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	1596	VAL	0	0.046	0.026	33.675	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	1597	LEU	0	-0.041	-0.023	36.631	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	1598	GLN	0	-0.052	-0.029	39.394	0.000	0.000	0.000	0.000	0.000	0.000
168	A	1599	ALA	0	-0.010	0.014	38.724	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1600	ASN	0	-0.048	-0.021	40.675	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	1601	LEU	0	0.109	0.052	37.854	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	1602	PHE	0	0.037	-0.006	41.172	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	1603	ARG	1	0.889	0.954	44.092	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	1604	ALA	0	0.077	0.038	41.972	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	1605	LEU	0	-0.002	0.000	39.829	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	1606	GLU	-1	-0.848	-0.908	43.765	-0.006	-0.006	0.000	0.000	0.000	0.000
176	A	1607	GLN	0	-0.100	-0.053	46.489	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	1608	SER	0	-0.011	-0.001	43.567	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	1609	GLY	0	-0.027	-0.005	45.539	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	1610	VAL	0	-0.048	-0.022	41.833	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	1611	PHE	0	-0.017	-0.021	40.674	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	1612	ALA	0	0.019	0.027	46.435	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1613	ALA	0	-0.030	-0.022	49.266	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1614	ASP	-1	-0.875	-0.939	50.021	-0.015	-0.015	0.000	0.000	0.000	0.000
184	A	1615	PRO	0	-0.037	-0.006	46.207	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	1616	GLU	-1	-0.833	-0.915	48.155	-0.023	-0.023	0.000	0.000	0.000	0.000
186	A	1617	LEU	0	-0.028	0.002	50.239	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	1618	VAL	0	-0.006	0.008	48.221	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1626	VAL	0	-0.013	-0.016	43.695	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	1627	PRO	0	0.032	0.011	44.544	0.002	0.002	0.000	0.000	0.000	0.000
190	A	1628	ARG	1	0.947	0.967	46.320	0.028	0.028	0.000	0.000	0.000	0.000
191	A	1629	VAL	0	0.051	0.013	44.233	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1630	VAL	0	0.024	0.014	40.249	0.000	0.000	0.000	0.000	0.000	0.000
193	A	1631	ALA	0	0.005	0.011	41.557	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1632	LEU	0	-0.009	-0.013	43.346	0.001	0.001	0.000	0.000	0.000	0.000
195	A	1633	GLU	-1	-0.898	-0.946	36.462	-0.049	-0.049	0.000	0.000	0.000	0.000
196	A	1634	ARG	1	0.929	0.965	35.167	0.054	0.054	0.000	0.000	0.000	0.000
197	A	1635	HIS	0	0.013	0.006	39.035	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1636	TYR	0	0.002	-0.035	40.742	0.003	0.003	0.000	0.000	0.000	0.000
199	A	1637	ALA	0	0.021	0.026	35.438	0.002	0.002	0.000	0.000	0.000	0.000
200	A	1638	LEU	0	-0.030	-0.009	36.428	0.002	0.002	0.000	0.000	0.000	0.000
201	A	1639	LEU	0	-0.010	-0.022	37.808	0.003	0.003	0.000	0.000	0.000	0.000
202	A	1640	VAL	0	-0.003	0.017	34.574	0.004	0.004	0.000	0.000	0.000	0.000
203	A	1641	ALA	0	-0.013	-0.006	33.621	0.004	0.004	0.000	0.000	0.000	0.000
204	A	1642	LEU	0	0.026	0.002	34.747	0.005	0.005	0.000	0.000	0.000	0.000
205	A	1643	ALA	0	0.021	0.019	37.290	0.004	0.004	0.000	0.000	0.000	0.000
206	A	1644	ARG	1	0.797	0.881	32.389	0.022	0.022	0.000	0.000	0.000	0.000
207	A	1645	VAL	0	-0.038	-0.023	33.008	0.005	0.005	0.000	0.000	0.000	0.000
208	A	1646	VAL	0	-0.010	0.001	35.076	0.004	0.004	0.000	0.000	0.000	0.000
209	A	1647	GLY	0	0.039	0.018	37.789	0.003	0.003	0.000	0.000	0.000	0.000
210	A	1648	ALA	0	-0.029	0.003	32.813	0.003	0.003	0.000	0.000	0.000	0.000
211	A	1649	ALA	0	0.008	-0.008	34.847	0.005	0.005	0.000	0.000	0.000	0.000
212	A	1650	VAL	0	-0.060	-0.030	36.643	0.002	0.002	0.000	0.000	0.000	0.000
213	A	1651	THR	0	-0.011	-0.018	36.041	0.003	0.003	0.000	0.000	0.000	0.000
214	A	1652	ALA	0	-0.040	0.009	33.566	0.003	0.003	0.000	0.000	0.000	0.000
215	A	1653	ARG	1	0.872	0.921	35.456	-0.023	-0.023	0.000	0.000	0.000	0.000
216	A	1654	GLY	0	-0.002	-0.010	38.307	0.003	0.003	0.000	0.000	0.000	0.000
217	A	1655	ALA	0	0.067	0.038	41.300	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	1656	HIS	0	-0.004	-0.002	43.019	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	1657	ASN	0	0.026	-0.013	41.975	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1658	ILE	0	0.066	0.065	43.092	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	1659	VAL	0	-0.014	-0.014	45.779	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	1660	GLN	0	-0.021	-0.014	44.803	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	1661	GLY	0	0.082	0.040	44.334	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	1662	ARG	1	0.966	0.998	45.059	-0.009	-0.009	0.000	0.000	0.000	0.000
225	A	1663	LYS	1	0.880	0.947	48.373	-0.003	-0.003	0.000	0.000	0.000	0.000
226	A	1664	PHE	0	0.008	-0.004	43.147	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	1665	LEU	0	0.036	0.020	44.932	-0.002	-0.002	0.000	0.000	0.000	0.000
228	A	1666	THR	0	-0.013	-0.022	48.256	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1667	GLN	0	-0.096	-0.053	50.170	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1668	HIS	0	0.012	0.013	47.032	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	1669	ARG	0	0.089	0.071	49.653	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	1670	GLY	0	-0.031	-0.006	51.601	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	1671	LEU	0	0.081	0.039	46.087	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	1672	VAL	0	0.002	-0.006	46.374	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	1673	VAL	0	-0.030	-0.019	48.059	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1674	HIS	0	-0.034	-0.023	49.231	0.001	0.001	0.000	0.000	0.000	0.000
237	A	1675	VAL	0	-0.026	-0.011	44.004	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	1676	LEU	0	-0.024	-0.012	45.049	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	1677	LYS	1	0.895	0.967	47.824	0.012	0.012	0.000	0.000	0.000	0.000
240	A	1678	LYS	1	0.900	0.970	46.787	0.017	0.017	0.000	0.000	0.000	0.000
241	A	1703	MET	0	0.005	-0.007	45.577	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	1704	THR	0	0.061	0.008	45.600	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	1705	ARG	1	0.944	0.976	45.982	0.045	0.045	0.000	0.000	0.000	0.000
244	A	1706	ARG	1	0.818	0.904	41.717	0.062	0.062	0.000	0.000	0.000	0.000
245	A	1707	ASP	-1	-0.778	-0.877	40.279	-0.068	-0.068	0.000	0.000	0.000	0.000
246	A	1708	GLU	-1	-0.906	-0.968	41.662	-0.044	-0.044	0.000	0.000	0.000	0.000
247	A	1709	ILE	0	-0.016	0.001	41.988	0.002	0.002	0.000	0.000	0.000	0.000
248	A	1710	LEU	0	0.034	0.005	36.674	0.001	0.001	0.000	0.000	0.000	0.000
249	A	1711	ALA	0	-0.015	0.005	39.465	0.001	0.001	0.000	0.000	0.000	0.000
250	A	1712	GLN	0	-0.064	-0.049	41.226	0.001	0.001	0.000	0.000	0.000	0.000
251	A	1713	GLN	0	-0.070	-0.043	36.755	-0.002	-0.002	0.000	0.000	0.000	0.000
252	A	1714	ALA	0	0.046	0.030	37.254	0.001	0.001	0.000	0.000	0.000	0.000
253	A	1715	LEU	0	-0.022	-0.012	38.481	0.002	0.002	0.000	0.000	0.000	0.000
254	A	1716	GLU	-1	-0.866	-0.939	41.294	-0.028	-0.028	0.000	0.000	0.000	0.000
255	A	1717	GLU	-1	-0.822	-0.881	34.783	-0.047	-0.047	0.000	0.000	0.000	0.000
256	A	1718	ARG	1	0.761	0.866	33.489	0.045	0.045	0.000	0.000	0.000	0.000
257	A	1719	ILE	0	-0.034	-0.025	38.396	0.003	0.003	0.000	0.000	0.000	0.000
258	A	1720	GLU	-1	-0.943	-0.960	39.175	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	1721	GLU	-1	-0.772	-0.872	33.661	-0.031	-0.031	0.000	0.000	0.000	0.000
260	A	1722	LEU	0	-0.031	-0.008	37.637	0.003	0.003	0.000	0.000	0.000	0.000
261	A	1723	ALA	0	-0.002	-0.008	39.991	0.003	0.003	0.000	0.000	0.000	0.000
262	A	1724	GLU	-1	-0.859	-0.923	35.291	-0.009	-0.009	0.000	0.000	0.000	0.000
263	A	1725	ALA	0	-0.009	-0.008	37.441	0.004	0.004	0.000	0.000	0.000	0.000
264	A	1726	PHE	0	0.027	-0.002	38.831	0.003	0.003	0.000	0.000	0.000	0.000
265	A	1727	MET	0	0.008	0.002	41.886	0.002	0.002	0.000	0.000	0.000	0.000
266	A	1728	LEU	0	-0.023	-0.007	35.981	0.003	0.003	0.000	0.000	0.000	0.000
267	A	1729	LEU	0	-0.004	-0.008	40.176	0.003	0.003	0.000	0.000	0.000	0.000
268	A	1730	ILE	0	-0.035	-0.010	41.837	0.001	0.001	0.000	0.000	0.000	0.000
269	A	1731	THR	0	0.035	0.002	41.683	0.001	0.001	0.000	0.000	0.000	0.000
270	A	1732	ALA	0	-0.067	-0.010	40.380	0.002	0.002	0.000	0.000	0.000	0.000
271	A	1733	THR	0	-0.110	-0.028	42.419	0.001	0.001	0.000	0.000	0.000	0.000
272	A	1734	GLY	0	0.032	-0.002	45.585	0.002	0.002	0.000	0.000	0.000	0.000
273	A	1735	PHE	0	-0.021	-0.041	47.606	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1736	LEU	0	0.017	0.002	49.688	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1737	GLU	-1	-0.854	-0.920	50.550	0.009	0.009	0.000	0.000	0.000	0.000
276	A	1738	TYR	0	-0.076	-0.040	52.308	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1739	GLH	0	-0.105	-0.075	53.302	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	1740	SER	0	-0.092	-0.035	55.860	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)