FMO DATABASE

FMODB ID: Z6GKN

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3622719.61453
FMO2-HF: Nuclear repulsion	3515005.707578
FMO2-HF: Total energy	-107713.906952
FMO2-MP2: Total energy	-108026.553937

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.
-0.341	1.876	-0.009	-0.996	-1.212	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 : 0.060 / q_NPA : 0.019

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	-0.965	-0.996	3.779	-0.342	1.875	-0.009	-0.996	-1.212	0.002
4	A	1399	LYS	1	1.007	0.999	5.057	1.001	1.001	0.000	0.000	0.000	0.000
5	A	1400	LEU	0	0.017	-0.001	6.717	0.235	0.235	0.000	0.000	0.000	0.000
6	A	1401	PHE	0	0.010	0.015	8.293	0.226	0.226	0.000	0.000	0.000	0.000
7	A	1402	GLN	0	0.048	0.020	9.981	0.083	0.083	0.000	0.000	0.000	0.000
8	A	1403	LEU	0	-0.015	0.000	11.700	0.019	0.019	0.000	0.000	0.000	0.000
9	A	1404	PHE	0	0.035	0.009	12.399	0.047	0.047	0.000	0.000	0.000	0.000
10	A	1405	GLN	0	0.002	-0.007	13.950	0.016	0.016	0.000	0.000	0.000	0.000
11	A	1406	LEU	0	0.006	0.012	16.239	0.009	0.009	0.000	0.000	0.000	0.000
12	A	1407	CYS	0	-0.050	-0.020	16.752	0.000	0.000	0.000	0.000	0.000	0.000
13	A	1408	LEU	0	0.015	0.002	17.387	0.010	0.010	0.000	0.000	0.000	0.000
14	A	1409	SER	0	-0.037	0.001	20.289	0.005	0.005	0.000	0.000	0.000	0.000
15	A	1410	ALA	0	0.044	0.022	22.182	0.005	0.005	0.000	0.000	0.000	0.000
16	A	1411	ILE	0	0.017	0.003	21.412	0.004	0.004	0.000	0.000	0.000	0.000
17	A	1412	SER	0	-0.049	-0.025	24.504	0.005	0.005	0.000	0.000	0.000	0.000
18	A	1413	GLN	0	-0.082	-0.041	26.450	0.008	0.008	0.000	0.000	0.000	0.000
19	A	1414	CYS	0	-0.016	0.003	27.784	0.000	0.000	0.000	0.000	0.000	0.000
20	A	1415	SER	0	-0.031	0.003	28.140	0.001	0.001	0.000	0.000	0.000	0.000
21	A	1416	GLY	0	0.024	-0.007	28.441	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	1417	THR	0	0.012	0.007	30.139	0.004	0.004	0.000	0.000	0.000	0.000
23	A	1418	PRO	0	0.081	0.032	29.444	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	1419	GLU	-1	-0.875	-0.936	27.119	-0.121	-0.121	0.000	0.000	0.000	0.000
25	A	1420	LEU	0	-0.040	-0.011	24.105	-0.013	-0.013	0.000	0.000	0.000	0.000
26	A	1421	ARG	1	0.899	0.935	24.367	0.036	0.036	0.000	0.000	0.000	0.000
27	A	1422	SER	0	0.054	0.029	24.370	0.004	0.004	0.000	0.000	0.000	0.000
28	A	1423	LEU	0	-0.010	0.008	19.562	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	1424	TYR	0	0.014	-0.016	20.203	-0.015	-0.015	0.000	0.000	0.000	0.000
30	A	1425	TYR	0	0.005	-0.017	19.482	0.002	0.002	0.000	0.000	0.000	0.000
31	A	1426	SER	0	-0.014	-0.003	19.547	0.005	0.005	0.000	0.000	0.000	0.000
32	A	1427	ILE	0	-0.041	-0.021	14.650	-0.020	-0.020	0.000	0.000	0.000	0.000
33	A	1428	CYS	0	-0.027	-0.017	14.707	0.000	0.000	0.000	0.000	0.000	0.000
34	A	1429	TYR	0	0.027	0.019	15.407	0.037	0.037	0.000	0.000	0.000	0.000
35	A	1430	ARG	1	0.960	0.970	13.185	0.329	0.329	0.000	0.000	0.000	0.000
36	A	1431	TYR	0	-0.002	0.005	8.374	0.045	0.045	0.000	0.000	0.000	0.000
37	A	1432	LEU	0	-0.042	-0.027	10.652	0.152	0.152	0.000	0.000	0.000	0.000
38	A	1433	THR	0	-0.048	-0.030	12.920	0.038	0.038	0.000	0.000	0.000	0.000
39	A	1434	ALA	0	-0.012	0.009	8.366	-0.027	-0.027	0.000	0.000	0.000	0.000
40	A	1435	VAL	0	-0.057	-0.014	7.263	0.124	0.124	0.000	0.000	0.000	0.000
41	A	1436	VAL	0	-0.100	-0.058	8.228	0.221	0.221	0.000	0.000	0.000	0.000
42	A	1437	ASP	-1	-0.935	-0.947	9.280	-0.122	-0.122	0.000	0.000	0.000	0.000
43	A	1455	ARG	1	0.997	0.992	14.116	-0.288	-0.288	0.000	0.000	0.000	0.000
44	A	1456	SER	0	0.022	0.000	7.933	0.094	0.094	0.000	0.000	0.000	0.000
45	A	1457	VAL	0	0.088	0.040	9.294	0.197	0.197	0.000	0.000	0.000	0.000
46	A	1458	THR	0	0.009	-0.008	10.497	0.038	0.038	0.000	0.000	0.000	0.000
47	A	1459	ASN	0	0.023	0.007	11.224	-0.054	-0.054	0.000	0.000	0.000	0.000
48	A	1460	ALA	0	0.052	0.043	8.177	-0.037	-0.037	0.000	0.000	0.000	0.000
49	A	1461	ARG	1	0.970	0.974	10.085	-0.526	-0.526	0.000	0.000	0.000	0.000
50	A	1462	ALA	0	0.017	0.021	12.784	-0.094	-0.094	0.000	0.000	0.000	0.000
51	A	1463	ARG	1	0.935	0.964	7.009	-1.185	-1.185	0.000	0.000	0.000	0.000
52	A	1464	THR	0	-0.023	-0.008	11.414	-0.080	-0.080	0.000	0.000	0.000	0.000
53	A	1465	LEU	0	0.036	0.026	13.819	-0.070	-0.070	0.000	0.000	0.000	0.000
54	A	1466	LYS	1	0.948	0.956	16.672	-0.269	-0.269	0.000	0.000	0.000	0.000
55	A	1467	ALA	0	-0.004	0.002	15.467	-0.035	-0.035	0.000	0.000	0.000	0.000
56	A	1468	ILE	0	0.014	0.003	17.183	-0.034	-0.034	0.000	0.000	0.000	0.000
57	A	1469	THR	0	-0.042	-0.025	19.601	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	1470	LEU	0	-0.063	-0.009	20.270	-0.009	-0.009	0.000	0.000	0.000	0.000
59	A	1471	TYR	0	0.021	0.002	20.198	-0.013	-0.013	0.000	0.000	0.000	0.000
60	A	1472	GLY	0	0.023	0.020	24.832	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	1473	ASP	-1	-0.748	-0.895	26.702	0.041	0.041	0.000	0.000	0.000	0.000
62	A	1474	ARG	1	0.906	0.963	28.377	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	1475	LEU	0	-0.011	-0.006	21.767	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	1476	LEU	0	-0.019	-0.016	24.851	-0.006	-0.006	0.000	0.000	0.000	0.000
65	A	1477	ASN	0	0.036	0.012	27.323	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	1478	VAL	0	0.013	0.028	27.815	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	1479	ILE	0	-0.008	-0.003	23.151	-0.005	-0.005	0.000	0.000	0.000	0.000
68	A	1480	CYS	0	-0.066	-0.033	27.346	-0.002	-0.002	0.000	0.000	0.000	0.000
69	A	1481	ASP	-1	-0.912	-0.965	30.181	-0.017	-0.017	0.000	0.000	0.000	0.000
70	A	1482	ASP	-1	-0.750	-0.869	29.240	-0.046	-0.046	0.000	0.000	0.000	0.000
71	A	1483	ALA	0	-0.087	-0.046	29.292	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	1484	TYR	0	-0.044	-0.027	30.866	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	1485	GLY	0	0.092	0.052	34.341	0.003	0.003	0.000	0.000	0.000	0.000
74	A	1486	SER	0	-0.065	-0.030	35.675	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	1487	ASP	-1	-0.799	-0.887	32.402	-0.072	-0.072	0.000	0.000	0.000	0.000
76	A	1488	THR	0	0.090	0.039	33.161	0.002	0.002	0.000	0.000	0.000	0.000
77	A	1489	THR	0	-0.102	-0.079	29.383	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	1490	CYS	0	-0.025	0.009	28.141	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	1491	GLN	0	0.040	0.023	27.892	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	1492	THR	0	-0.033	-0.027	26.477	0.007	0.007	0.000	0.000	0.000	0.000
81	A	1493	ALA	0	-0.010	-0.004	23.581	0.003	0.003	0.000	0.000	0.000	0.000
82	A	1494	ALA	0	0.027	0.021	23.616	0.004	0.004	0.000	0.000	0.000	0.000
83	A	1495	MET	0	0.006	0.014	25.289	0.014	0.014	0.000	0.000	0.000	0.000
84	A	1496	ILE	0	-0.043	-0.018	20.955	0.010	0.010	0.000	0.000	0.000	0.000
85	A	1497	LEU	0	-0.013	-0.001	19.243	0.012	0.012	0.000	0.000	0.000	0.000
86	A	1498	LEU	0	0.034	0.013	21.175	0.022	0.022	0.000	0.000	0.000	0.000
87	A	1499	ASN	0	0.016	-0.002	23.003	0.025	0.025	0.000	0.000	0.000	0.000
88	A	1500	ALA	0	0.005	0.001	17.703	0.012	0.012	0.000	0.000	0.000	0.000
89	A	1501	LEU	0	-0.024	-0.015	18.613	0.038	0.038	0.000	0.000	0.000	0.000
90	A	1502	VAL	0	-0.021	-0.014	20.299	0.024	0.024	0.000	0.000	0.000	0.000
91	A	1503	HIS	0	-0.002	0.018	17.133	0.021	0.021	0.000	0.000	0.000	0.000
92	A	1504	THR	0	-0.032	-0.031	14.692	0.029	0.029	0.000	0.000	0.000	0.000
93	A	1505	SER	0	0.012	-0.002	17.184	0.034	0.034	0.000	0.000	0.000	0.000
94	A	1506	ARG	1	0.901	0.965	20.047	-0.074	-0.074	0.000	0.000	0.000	0.000
95	A	1507	ALA	0	0.015	0.018	16.177	0.007	0.007	0.000	0.000	0.000	0.000
96	A	1508	SER	0	-0.102	-0.057	17.305	0.053	0.053	0.000	0.000	0.000	0.000
97	A	1509	SER	0	-0.035	-0.021	18.205	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	1510	ALA	0	0.024	0.023	18.207	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	1511	ALA	0	-0.043	-0.019	17.718	-0.007	-0.007	0.000	0.000	0.000	0.000
100	A	1512	GLY	0	0.034	0.011	19.765	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	1513	VAL	0	-0.005	0.003	23.445	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	1514	SER	0	-0.011	-0.010	25.040	-0.008	-0.008	0.000	0.000	0.000	0.000
103	A	1515	PRO	0	-0.004	-0.007	24.493	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	1516	ALA	0	0.062	0.030	26.275	0.005	0.005	0.000	0.000	0.000	0.000
105	A	1517	ASP	-1	-1.068	-1.009	28.744	0.092	0.092	0.000	0.000	0.000	0.000
106	A	1518	VAL	0	0.012	0.004	24.670	0.006	0.006	0.000	0.000	0.000	0.000
107	A	1519	ASP	-1	-0.898	-0.946	27.131	0.073	0.073	0.000	0.000	0.000	0.000
108	A	1520	CYS	0	-0.104	-0.016	24.707	0.010	0.010	0.000	0.000	0.000	0.000
109	A	1521	PRO	0	0.067	0.023	23.644	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	1522	ILE	0	0.022	-0.004	22.167	-0.009	-0.009	0.000	0.000	0.000	0.000
111	A	1523	ILE	0	0.044	-0.014	25.587	-0.011	-0.011	0.000	0.000	0.000	0.000
112	A	1524	ASP	-1	-0.911	-0.959	28.328	0.050	0.050	0.000	0.000	0.000	0.000
113	A	1525	ALA	0	-0.003	0.001	27.924	-0.006	-0.006	0.000	0.000	0.000	0.000
114	A	1526	LEU	0	-0.004	-0.002	27.047	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	1527	ASN	0	0.001	-0.008	30.803	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	1528	ARG	1	0.817	0.918	30.239	-0.053	-0.053	0.000	0.000	0.000	0.000
117	A	1529	LEU	0	-0.039	-0.014	30.589	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	1530	ASN	0	-0.051	-0.023	34.603	-0.005	-0.005	0.000	0.000	0.000	0.000
119	A	1531	PHE	0	0.076	0.026	30.157	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	1532	ILE	0	-0.007	-0.022	31.811	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	1533	GLY	0	0.016	0.012	34.562	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	1534	VAL	0	0.052	0.030	35.542	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	1535	LEU	0	-0.061	-0.010	31.709	-0.003	-0.003	0.000	0.000	0.000	0.000
124	A	1536	VAL	0	-0.002	-0.008	35.515	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	1537	ASP	-1	-0.899	-0.943	38.071	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	1538	SER	0	-0.053	-0.045	37.144	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	1539	LEU	0	-0.057	-0.036	36.331	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	1540	LYS	1	0.928	0.977	39.966	0.005	0.005	0.000	0.000	0.000	0.000
129	A	1541	GLU	-1	-0.926	-0.960	42.295	-0.018	-0.018	0.000	0.000	0.000	0.000
130	A	1542	ILE	0	0.016	0.008	36.532	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	1543	LEU	0	0.045	0.017	40.115	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	1544	ASN	0	-0.014	-0.027	42.315	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	1545	GLU	-1	-0.845	-0.916	36.217	-0.028	-0.028	0.000	0.000	0.000	0.000
134	A	1546	TRP	0	-0.091	-0.033	33.564	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	1547	LEU	0	-0.068	-0.047	38.701	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	1548	ALA	0	-0.004	0.016	40.775	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	1549	PRO	0	-0.026	-0.005	37.222	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	1569	ALA	0	0.047	0.029	40.415	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	1570	SER	0	-0.059	-0.061	39.624	0.003	0.003	0.000	0.000	0.000	0.000
140	A	1571	PRO	0	0.031	0.046	34.800	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	1572	SER	0	0.034	0.014	30.795	0.000	0.000	0.000	0.000	0.000	0.000
142	A	1573	GLN	0	0.115	0.048	31.147	0.007	0.007	0.000	0.000	0.000	0.000
143	A	1574	GLN	0	-0.030	-0.020	24.243	0.002	0.002	0.000	0.000	0.000	0.000
144	A	1575	TYR	0	-0.026	-0.018	28.433	0.004	0.004	0.000	0.000	0.000	0.000
145	A	1576	THR	0	0.052	0.018	30.257	0.004	0.004	0.000	0.000	0.000	0.000
146	A	1577	SER	0	-0.026	-0.026	29.193	0.006	0.006	0.000	0.000	0.000	0.000
147	A	1578	ALA	0	-0.041	-0.017	26.400	0.006	0.006	0.000	0.000	0.000	0.000
148	A	1579	LYS	1	0.917	0.970	27.703	0.027	0.027	0.000	0.000	0.000	0.000
149	A	1580	LEU	0	0.017	0.002	30.537	0.007	0.007	0.000	0.000	0.000	0.000
150	A	1581	ALA	0	-0.026	-0.001	26.075	0.006	0.006	0.000	0.000	0.000	0.000
151	A	1582	LEU	0	0.020	0.013	26.056	0.010	0.010	0.000	0.000	0.000	0.000
152	A	1583	LEU	0	0.020	0.000	27.845	0.008	0.008	0.000	0.000	0.000	0.000
153	A	1584	LEU	0	-0.008	0.005	28.854	0.005	0.005	0.000	0.000	0.000	0.000
154	A	1585	GLN	0	-0.030	-0.020	22.681	0.021	0.021	0.000	0.000	0.000	0.000
155	A	1586	LEU	0	-0.009	-0.013	27.401	0.009	0.009	0.000	0.000	0.000	0.000
156	A	1587	CYS	0	-0.027	-0.004	29.597	0.003	0.003	0.000	0.000	0.000	0.000
157	A	1588	GLN	0	0.023	0.018	26.937	0.007	0.007	0.000	0.000	0.000	0.000
158	A	1589	THR	0	-0.030	-0.006	27.188	0.008	0.008	0.000	0.000	0.000	0.000
159	A	1590	ARG	1	1.041	1.018	30.133	-0.065	-0.065	0.000	0.000	0.000	0.000
160	A	1591	GLN	0	0.014	-0.013	29.237	-0.003	-0.003	0.000	0.000	0.000	0.000
161	A	1592	GLY	0	0.057	0.029	31.125	-0.004	-0.004	0.000	0.000	0.000	0.000
162	A	1593	ALA	0	0.043	0.037	32.092	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	1594	LYS	1	0.870	0.939	34.731	-0.044	-0.044	0.000	0.000	0.000	0.000
164	A	1595	TYR	0	-0.023	-0.015	32.300	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	1596	VAL	0	0.032	0.020	33.774	-0.003	-0.003	0.000	0.000	0.000	0.000
166	A	1597	LEU	0	-0.049	-0.032	36.682	-0.003	-0.003	0.000	0.000	0.000	0.000
167	A	1598	GLN	0	-0.066	-0.035	39.443	0.000	0.000	0.000	0.000	0.000	0.000
168	A	1599	ALA	0	-0.004	0.020	38.805	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1600	ASN	0	-0.051	-0.026	40.734	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	1601	LEU	0	0.088	0.041	37.998	-0.002	-0.002	0.000	0.000	0.000	0.000
171	A	1602	PHE	0	0.018	-0.014	41.229	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	1603	ARG	1	0.945	0.989	44.145	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	1604	ALA	0	0.070	0.034	42.039	-0.001	-0.001	0.000	0.000	0.000	0.000
174	A	1605	LEU	0	0.007	-0.002	40.107	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	1606	GLU	-1	-0.861	-0.922	43.828	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	1607	GLN	0	-0.110	-0.055	46.558	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	1608	SER	0	-0.018	-0.010	43.625	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	1609	GLY	0	-0.023	-0.002	45.614	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	1610	VAL	0	-0.043	-0.020	41.919	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	1611	PHE	0	-0.053	-0.032	40.795	-0.001	-0.001	0.000	0.000	0.000	0.000
181	A	1612	ALA	0	0.032	0.031	46.493	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1613	ALA	0	-0.041	-0.029	49.405	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	1614	ASP	-1	-0.871	-0.930	50.078	-0.010	-0.010	0.000	0.000	0.000	0.000
184	A	1615	PRO	0	-0.058	-0.017	46.309	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	1616	GLU	-1	-0.917	-0.983	48.218	-0.018	-0.018	0.000	0.000	0.000	0.000
186	A	1617	LEU	0	-0.043	-0.004	50.300	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	1618	VAL	0	-0.011	0.005	48.396	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1626	VAL	0	0.004	-0.013	43.972	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	1627	PRO	0	0.012	0.005	44.272	0.002	0.002	0.000	0.000	0.000	0.000
190	A	1628	ARG	1	0.965	0.978	46.396	0.022	0.022	0.000	0.000	0.000	0.000
191	A	1629	VAL	0	0.061	0.015	43.857	0.001	0.001	0.000	0.000	0.000	0.000
192	A	1630	VAL	0	0.033	0.019	40.323	0.000	0.000	0.000	0.000	0.000	0.000
193	A	1631	ALA	0	0.000	0.009	41.629	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1632	LEU	0	-0.005	-0.009	43.417	0.001	0.001	0.000	0.000	0.000	0.000
195	A	1633	GLU	-1	-0.894	-0.942	36.458	-0.038	-0.038	0.000	0.000	0.000	0.000
196	A	1634	ARG	1	0.983	0.998	34.462	0.045	0.045	0.000	0.000	0.000	0.000
197	A	1635	HIS	0	0.019	0.006	39.104	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1636	TYR	0	0.044	-0.001	40.806	0.003	0.003	0.000	0.000	0.000	0.000
199	A	1637	ALA	0	0.017	0.023	35.580	0.002	0.002	0.000	0.000	0.000	0.000
200	A	1638	LEU	0	-0.023	-0.006	36.487	0.003	0.003	0.000	0.000	0.000	0.000
201	A	1639	LEU	0	-0.008	-0.021	37.869	0.003	0.003	0.000	0.000	0.000	0.000
202	A	1640	VAL	0	-0.002	0.018	34.575	0.004	0.004	0.000	0.000	0.000	0.000
203	A	1641	ALA	0	-0.021	-0.010	33.782	0.004	0.004	0.000	0.000	0.000	0.000
204	A	1642	LEU	0	0.033	0.004	34.802	0.005	0.005	0.000	0.000	0.000	0.000
205	A	1643	ALA	0	0.028	0.023	37.345	0.004	0.004	0.000	0.000	0.000	0.000
206	A	1644	ARG	1	0.908	0.962	31.543	0.012	0.012	0.000	0.000	0.000	0.000
207	A	1645	VAL	0	-0.035	-0.022	33.132	0.005	0.005	0.000	0.000	0.000	0.000
208	A	1646	VAL	0	-0.004	0.005	35.121	0.004	0.004	0.000	0.000	0.000	0.000
209	A	1647	GLY	0	0.038	0.016	37.821	0.002	0.002	0.000	0.000	0.000	0.000
210	A	1648	ALA	0	-0.029	-0.006	32.863	0.003	0.003	0.000	0.000	0.000	0.000
211	A	1649	ALA	0	0.017	-0.007	34.874	0.004	0.004	0.000	0.000	0.000	0.000
212	A	1650	VAL	0	-0.057	-0.028	36.675	0.002	0.002	0.000	0.000	0.000	0.000
213	A	1651	THR	0	-0.017	-0.014	35.953	0.003	0.003	0.000	0.000	0.000	0.000
214	A	1652	ALA	0	-0.028	0.015	33.618	0.003	0.003	0.000	0.000	0.000	0.000
215	A	1653	ARG	1	0.886	0.936	35.470	-0.028	-0.028	0.000	0.000	0.000	0.000
216	A	1654	GLY	0	0.003	-0.013	38.320	0.003	0.003	0.000	0.000	0.000	0.000
217	A	1655	ALA	0	0.077	0.035	41.306	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	1656	HIS	0	-0.033	-0.016	43.592	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1657	ASN	0	0.030	-0.011	41.642	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1658	ILE	0	0.067	0.072	43.316	-0.002	-0.002	0.000	0.000	0.000	0.000
221	A	1659	VAL	0	-0.019	-0.015	45.797	-0.002	-0.002	0.000	0.000	0.000	0.000
222	A	1660	GLN	0	-0.022	-0.015	44.810	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	1661	GLY	0	0.085	0.043	44.360	-0.002	-0.002	0.000	0.000	0.000	0.000
224	A	1662	ARG	1	0.988	1.012	45.089	-0.012	-0.012	0.000	0.000	0.000	0.000
225	A	1663	LYS	1	0.894	0.944	48.399	-0.008	-0.008	0.000	0.000	0.000	0.000
226	A	1664	PHE	0	0.019	0.008	43.445	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	1665	LEU	0	0.040	0.016	44.873	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	1666	THR	0	-0.032	-0.032	48.291	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1667	GLN	0	-0.092	-0.040	50.552	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1668	HIS	0	0.005	0.016	47.432	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	1669	ARG	0	0.031	-0.010	49.696	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1670	GLY	0	-0.039	-0.007	51.640	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	1671	LEU	0	0.091	0.042	45.944	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	1672	VAL	0	-0.001	-0.011	46.362	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	1673	VAL	0	-0.019	-0.015	48.095	0.000	0.000	0.000	0.000	0.000	0.000
236	A	1674	HIS	0	-0.012	0.003	49.222	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1675	VAL	0	-0.034	-0.023	44.022	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	1676	LEU	0	-0.015	-0.009	45.244	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	1677	LYS	1	0.905	0.967	47.850	0.008	0.008	0.000	0.000	0.000	0.000
240	A	1678	LYS	1	0.907	0.984	46.883	0.012	0.012	0.000	0.000	0.000	0.000
241	A	1703	MET	0	0.043	0.022	45.274	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	1704	THR	0	0.060	0.011	45.678	-0.002	-0.002	0.000	0.000	0.000	0.000
243	A	1705	ARG	1	0.957	0.981	46.007	0.038	0.038	0.000	0.000	0.000	0.000
244	A	1706	ARG	1	0.868	0.934	41.383	0.053	0.053	0.000	0.000	0.000	0.000
245	A	1707	ASP	-1	-0.833	-0.924	39.789	-0.059	-0.059	0.000	0.000	0.000	0.000
246	A	1708	GLU	-1	-0.937	-0.979	41.722	-0.036	-0.036	0.000	0.000	0.000	0.000
247	A	1709	ILE	0	-0.022	0.002	42.001	0.002	0.002	0.000	0.000	0.000	0.000
248	A	1710	LEU	0	0.027	-0.004	36.671	0.001	0.001	0.000	0.000	0.000	0.000
249	A	1711	ALA	0	-0.016	0.006	39.516	0.001	0.001	0.000	0.000	0.000	0.000
250	A	1712	GLN	0	-0.018	-0.006	41.283	0.001	0.001	0.000	0.000	0.000	0.000
251	A	1713	GLN	0	-0.071	-0.036	37.623	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1714	ALA	0	0.080	0.048	37.301	0.001	0.001	0.000	0.000	0.000	0.000
253	A	1715	LEU	0	-0.039	-0.018	38.529	0.002	0.002	0.000	0.000	0.000	0.000
254	A	1716	GLU	-1	-0.935	-0.994	41.344	-0.019	-0.019	0.000	0.000	0.000	0.000
255	A	1717	GLU	-1	-0.864	-0.917	35.362	-0.033	-0.033	0.000	0.000	0.000	0.000
256	A	1718	ARG	1	0.829	0.906	31.847	0.035	0.035	0.000	0.000	0.000	0.000
257	A	1719	ILE	0	-0.046	-0.035	38.440	0.003	0.003	0.000	0.000	0.000	0.000
258	A	1720	GLU	-1	-0.925	-0.948	39.268	-0.013	-0.013	0.000	0.000	0.000	0.000
259	A	1721	GLU	-1	-0.831	-0.922	33.843	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	1722	LEU	0	-0.055	-0.024	37.669	0.003	0.003	0.000	0.000	0.000	0.000
261	A	1723	ALA	0	0.008	-0.006	40.028	0.003	0.003	0.000	0.000	0.000	0.000
262	A	1724	GLU	-1	-0.907	-0.947	35.798	0.002	0.002	0.000	0.000	0.000	0.000
263	A	1725	ALA	0	-0.027	-0.019	37.520	0.003	0.003	0.000	0.000	0.000	0.000
264	A	1726	PHE	0	0.021	-0.001	38.858	0.003	0.003	0.000	0.000	0.000	0.000
265	A	1727	MET	0	0.004	0.001	41.931	0.001	0.001	0.000	0.000	0.000	0.000
266	A	1728	LEU	0	-0.018	-0.008	36.011	0.003	0.003	0.000	0.000	0.000	0.000
267	A	1729	LEU	0	-0.003	-0.008	40.189	0.003	0.003	0.000	0.000	0.000	0.000
268	A	1730	ILE	0	-0.032	-0.008	41.857	0.001	0.001	0.000	0.000	0.000	0.000
269	A	1731	THR	0	0.011	-0.004	41.577	0.001	0.001	0.000	0.000	0.000	0.000
270	A	1732	ALA	0	-0.035	0.003	40.395	0.002	0.002	0.000	0.000	0.000	0.000
271	A	1733	THR	0	-0.120	-0.015	42.426	0.001	0.001	0.000	0.000	0.000	0.000
272	A	1734	GLY	0	0.025	-0.024	45.596	0.001	0.001	0.000	0.000	0.000	0.000
273	A	1735	PHE	0	-0.013	-0.033	47.614	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1736	LEU	0	0.024	0.004	49.649	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	1737	GLU	-1	-0.852	-0.920	50.646	0.012	0.012	0.000	0.000	0.000	0.000
276	A	1738	TYR	0	-0.111	-0.055	52.322	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1739	GLH	0	-0.077	-0.032	53.489	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	1740	SER	0	-0.040	0.012	55.865	-0.001	-0.001	0.000	0.000	0.000	0.000

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