FMO DATABASE

FMODB ID: 2J59R

Calculation Name: 5CWV-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5CWV

Chain ID: B

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	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	271
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3500078.507222
FMO2-HF: Nuclear repulsion	3394938.267533
FMO2-HF: Total energy	-105140.239689
FMO2-MP2: Total energy	-105446.027476

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(B:1396:MET)

Summations of interaction energy for fragment #1(B: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.
-29.174	-26.275	8.049	-4.171	-6.778	0.027

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.019 / q_NPA : -0.030

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	B	1398	ASP	-1	-0.820	-0.908	2.036	-3.300	-2.962	5.109	-2.256	-3.191	0.002
4	B	1399	LYS	1	0.927	0.957	2.447	-18.911	-16.637	2.929	-1.790	-3.414	0.024
5	B	1400	LEU	0	0.023	0.005	4.263	-3.050	-2.763	0.011	-0.125	-0.173	0.001
6	B	1401	PHE	0	0.030	0.027	6.267	-1.302	-1.302	0.000	0.000	0.000	0.000
7	B	1402	GLN	0	0.049	0.019	7.878	-0.837	-0.837	0.000	0.000	0.000	0.000
8	B	1403	LEU	0	-0.009	0.000	9.408	-0.314	-0.314	0.000	0.000	0.000	0.000
9	B	1404	PHE	0	0.050	0.021	10.698	-0.382	-0.382	0.000	0.000	0.000	0.000
10	B	1405	GLN	0	0.011	-0.003	11.754	-0.069	-0.069	0.000	0.000	0.000	0.000
11	B	1406	LEU	0	-0.005	0.006	13.870	-0.161	-0.161	0.000	0.000	0.000	0.000
12	B	1407	CYS	0	-0.061	-0.029	14.694	-0.136	-0.136	0.000	0.000	0.000	0.000
13	B	1408	LEU	0	0.028	0.008	16.538	-0.116	-0.116	0.000	0.000	0.000	0.000
14	B	1409	SER	0	-0.027	-0.006	18.422	-0.094	-0.094	0.000	0.000	0.000	0.000
15	B	1410	ALA	0	0.010	0.014	19.872	-0.073	-0.073	0.000	0.000	0.000	0.000
16	B	1411	ILE	0	0.026	0.009	20.163	-0.054	-0.054	0.000	0.000	0.000	0.000
17	B	1412	SER	0	-0.069	-0.036	23.011	-0.056	-0.056	0.000	0.000	0.000	0.000
18	B	1413	GLN	0	-0.058	-0.030	23.787	-0.005	-0.005	0.000	0.000	0.000	0.000
19	B	1414	CYS	0	-0.023	0.000	26.124	-0.037	-0.037	0.000	0.000	0.000	0.000
20	B	1415	SER	0	-0.038	-0.004	26.687	-0.022	-0.022	0.000	0.000	0.000	0.000
21	B	1416	GLY	0	0.024	-0.009	26.719	0.042	0.042	0.000	0.000	0.000	0.000
22	B	1417	THR	0	-0.018	-0.013	28.180	-0.020	-0.020	0.000	0.000	0.000	0.000
23	B	1418	PRO	0	0.053	0.026	27.801	0.029	0.029	0.000	0.000	0.000	0.000
24	B	1419	GLU	-1	-0.808	-0.913	25.763	0.448	0.448	0.000	0.000	0.000	0.000
25	B	1420	LEU	0	0.006	0.021	22.370	0.031	0.031	0.000	0.000	0.000	0.000
26	B	1421	ARG	1	0.856	0.901	22.901	-0.269	-0.269	0.000	0.000	0.000	0.000
27	B	1422	SER	0	0.049	0.026	23.316	0.021	0.021	0.000	0.000	0.000	0.000
28	B	1423	LEU	0	-0.008	0.011	18.846	0.026	0.026	0.000	0.000	0.000	0.000
29	B	1424	TYR	0	0.015	-0.012	18.725	0.096	0.096	0.000	0.000	0.000	0.000
30	B	1425	TYR	0	0.004	-0.035	18.518	0.075	0.075	0.000	0.000	0.000	0.000
31	B	1426	SER	0	-0.022	-0.008	19.128	-0.025	-0.025	0.000	0.000	0.000	0.000
32	B	1427	ILE	0	-0.053	-0.028	13.403	0.025	0.025	0.000	0.000	0.000	0.000
33	B	1428	CYS	0	-0.033	-0.021	14.400	0.107	0.107	0.000	0.000	0.000	0.000
34	B	1429	TYR	0	0.027	0.020	16.039	-0.031	-0.031	0.000	0.000	0.000	0.000
35	B	1430	ARG	1	0.976	0.979	13.444	-0.481	-0.481	0.000	0.000	0.000	0.000
36	B	1431	TYR	0	-0.008	-0.001	7.586	-0.134	-0.134	0.000	0.000	0.000	0.000
37	B	1432	LEU	0	-0.040	-0.023	12.198	-0.090	-0.090	0.000	0.000	0.000	0.000
38	B	1433	THR	0	-0.052	-0.036	14.670	-0.138	-0.138	0.000	0.000	0.000	0.000
39	B	1434	ALA	0	-0.048	-0.010	9.840	-0.100	-0.100	0.000	0.000	0.000	0.000
40	B	1435	VAL	0	-0.047	-0.009	9.598	-0.194	-0.194	0.000	0.000	0.000	0.000
41	B	1436	VAL	0	-0.028	-0.006	11.493	-0.236	-0.236	0.000	0.000	0.000	0.000
42	B	1456	SER	0	0.030	0.000	12.488	0.050	0.050	0.000	0.000	0.000	0.000
43	B	1457	VAL	0	0.066	0.029	12.463	-0.032	-0.032	0.000	0.000	0.000	0.000
44	B	1458	THR	0	0.024	0.009	13.683	0.092	0.092	0.000	0.000	0.000	0.000
45	B	1459	ASN	0	0.033	0.004	13.251	0.173	0.173	0.000	0.000	0.000	0.000
46	B	1460	ALA	0	0.031	0.029	10.294	0.089	0.089	0.000	0.000	0.000	0.000
47	B	1461	ARG	1	0.959	0.963	11.868	0.432	0.432	0.000	0.000	0.000	0.000
48	B	1462	ALA	0	0.014	0.022	14.744	0.087	0.087	0.000	0.000	0.000	0.000
49	B	1463	ARG	1	0.826	0.906	6.605	-0.519	-0.519	0.000	0.000	0.000	0.000
50	B	1464	THR	0	-0.035	-0.023	12.539	0.156	0.156	0.000	0.000	0.000	0.000
51	B	1465	LEU	0	0.045	0.018	14.182	0.050	0.050	0.000	0.000	0.000	0.000
52	B	1466	LYS	1	0.937	0.963	16.479	-0.071	-0.071	0.000	0.000	0.000	0.000
53	B	1467	ALA	0	-0.006	0.002	14.497	0.013	0.013	0.000	0.000	0.000	0.000
54	B	1468	ILE	0	0.027	0.009	16.650	0.012	0.012	0.000	0.000	0.000	0.000
55	B	1469	THR	0	-0.025	-0.019	19.390	-0.021	-0.021	0.000	0.000	0.000	0.000
56	B	1470	LEU	0	-0.057	-0.004	18.818	-0.026	-0.026	0.000	0.000	0.000	0.000
57	B	1471	TYR	0	-0.009	-0.013	18.543	-0.001	-0.001	0.000	0.000	0.000	0.000
58	B	1472	GLY	0	0.025	0.020	23.691	-0.021	-0.021	0.000	0.000	0.000	0.000
59	B	1473	ASP	-1	-0.712	-0.851	26.159	0.194	0.194	0.000	0.000	0.000	0.000
60	B	1474	ARG	1	0.917	0.982	24.978	-0.339	-0.339	0.000	0.000	0.000	0.000
61	B	1475	LEU	0	-0.019	-0.004	21.169	0.016	0.016	0.000	0.000	0.000	0.000
62	B	1476	LEU	0	0.004	-0.005	24.981	0.006	0.006	0.000	0.000	0.000	0.000
63	B	1477	ASN	0	0.000	-0.013	27.159	-0.021	-0.021	0.000	0.000	0.000	0.000
64	B	1478	VAL	0	0.035	0.032	26.724	-0.006	-0.006	0.000	0.000	0.000	0.000
65	B	1479	ILE	0	-0.010	-0.002	22.785	0.005	0.005	0.000	0.000	0.000	0.000
66	B	1480	CYS	0	-0.073	-0.037	26.975	-0.018	-0.018	0.000	0.000	0.000	0.000
67	B	1481	ASP	-1	-0.922	-0.970	30.233	0.229	0.229	0.000	0.000	0.000	0.000
68	B	1482	ASP	-1	-0.720	-0.818	28.149	0.314	0.314	0.000	0.000	0.000	0.000
69	B	1483	ALA	0	-0.084	-0.044	29.575	-0.006	-0.006	0.000	0.000	0.000	0.000
70	B	1484	TYR	0	-0.059	-0.037	31.138	-0.015	-0.015	0.000	0.000	0.000	0.000
71	B	1485	GLY	0	0.095	0.055	34.377	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	1486	SER	0	-0.049	-0.030	35.417	-0.003	-0.003	0.000	0.000	0.000	0.000
73	B	1487	ASP	-1	-0.802	-0.894	31.303	0.256	0.256	0.000	0.000	0.000	0.000
74	B	1488	THR	0	0.072	0.033	32.843	0.008	0.008	0.000	0.000	0.000	0.000
75	B	1489	THR	0	-0.056	-0.044	28.740	0.009	0.009	0.000	0.000	0.000	0.000
76	B	1490	CYS	0	-0.067	-0.033	27.603	0.023	0.023	0.000	0.000	0.000	0.000
77	B	1491	GLN	0	0.025	0.028	27.763	0.002	0.002	0.000	0.000	0.000	0.000
78	B	1492	THR	0	-0.033	-0.035	27.269	-0.015	-0.015	0.000	0.000	0.000	0.000
79	B	1493	ALA	0	-0.013	-0.002	23.440	-0.005	-0.005	0.000	0.000	0.000	0.000
80	B	1494	ALA	0	0.020	0.017	24.037	0.018	0.018	0.000	0.000	0.000	0.000
81	B	1495	MET	0	0.016	0.019	25.956	-0.004	-0.004	0.000	0.000	0.000	0.000
82	B	1496	ILE	0	-0.046	-0.018	22.069	-0.016	-0.016	0.000	0.000	0.000	0.000
83	B	1497	LEU	0	-0.018	-0.003	19.431	-0.003	-0.003	0.000	0.000	0.000	0.000
84	B	1498	LEU	0	0.033	0.014	22.347	-0.005	-0.005	0.000	0.000	0.000	0.000
85	B	1499	ASN	0	0.030	0.019	24.714	-0.031	-0.031	0.000	0.000	0.000	0.000
86	B	1500	ALA	0	0.004	0.002	19.556	-0.029	-0.029	0.000	0.000	0.000	0.000
87	B	1501	LEU	0	-0.018	-0.010	19.637	-0.012	-0.012	0.000	0.000	0.000	0.000
88	B	1502	VAL	0	-0.007	-0.008	21.757	-0.019	-0.019	0.000	0.000	0.000	0.000
89	B	1503	HIS	0	0.006	0.019	20.302	-0.026	-0.026	0.000	0.000	0.000	0.000
90	B	1504	THR	0	-0.022	-0.031	16.725	-0.029	-0.029	0.000	0.000	0.000	0.000
91	B	1505	SER	0	0.012	0.014	19.554	-0.017	-0.017	0.000	0.000	0.000	0.000
92	B	1506	ARG	1	0.883	0.938	21.992	-0.029	-0.029	0.000	0.000	0.000	0.000
93	B	1507	ALA	0	-0.029	0.001	19.511	-0.030	-0.030	0.000	0.000	0.000	0.000
94	B	1508	SER	0	-0.037	-0.009	19.492	-0.047	-0.047	0.000	0.000	0.000	0.000
95	B	1509	SER	0	-0.040	-0.007	20.582	-0.019	-0.019	0.000	0.000	0.000	0.000
96	B	1517	ASP	-1	-0.885	-0.937	30.171	-0.041	-0.041	0.000	0.000	0.000	0.000
97	B	1518	VAL	0	-0.023	-0.020	29.261	0.005	0.005	0.000	0.000	0.000	0.000
98	B	1519	ASP	-1	-0.882	-0.932	29.696	0.023	0.023	0.000	0.000	0.000	0.000
99	B	1520	CYS	0	-0.084	-0.001	25.302	0.007	0.007	0.000	0.000	0.000	0.000
100	B	1521	PRO	0	0.046	0.005	24.486	0.005	0.005	0.000	0.000	0.000	0.000
101	B	1522	ILE	0	0.011	-0.019	22.723	0.014	0.014	0.000	0.000	0.000	0.000
102	B	1523	ILE	0	0.067	0.010	26.646	0.006	0.006	0.000	0.000	0.000	0.000
103	B	1524	ASP	-1	-0.803	-0.873	29.849	0.075	0.075	0.000	0.000	0.000	0.000
104	B	1525	ALA	0	-0.037	-0.021	28.560	0.000	0.000	0.000	0.000	0.000	0.000
105	B	1526	LEU	0	-0.002	0.002	28.330	0.003	0.003	0.000	0.000	0.000	0.000
106	B	1527	ASN	0	-0.001	-0.006	31.652	-0.002	-0.002	0.000	0.000	0.000	0.000
107	B	1528	ARG	1	0.797	0.880	30.224	-0.143	-0.143	0.000	0.000	0.000	0.000
108	B	1529	LEU	0	-0.040	-0.017	30.802	0.001	0.001	0.000	0.000	0.000	0.000
109	B	1530	ASN	0	-0.031	-0.013	34.974	-0.003	-0.003	0.000	0.000	0.000	0.000
110	B	1531	PHE	0	0.061	0.019	31.409	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	1532	ILE	0	-0.002	-0.017	33.166	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	1533	GLY	0	0.023	0.017	35.941	-0.007	-0.007	0.000	0.000	0.000	0.000
113	B	1534	VAL	0	0.024	0.014	36.508	-0.005	-0.005	0.000	0.000	0.000	0.000
114	B	1535	LEU	0	-0.040	0.010	33.272	-0.003	-0.003	0.000	0.000	0.000	0.000
115	B	1536	VAL	0	-0.007	-0.016	36.936	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	1537	ASP	-1	-0.865	-0.924	39.847	0.074	0.074	0.000	0.000	0.000	0.000
117	B	1538	SER	0	-0.008	-0.016	38.604	0.002	0.002	0.000	0.000	0.000	0.000
118	B	1539	LEU	0	-0.071	-0.041	38.307	-0.002	-0.002	0.000	0.000	0.000	0.000
119	B	1540	LYS	1	0.833	0.930	41.833	-0.082	-0.082	0.000	0.000	0.000	0.000
120	B	1541	GLU	-1	-0.864	-0.937	43.645	0.073	0.073	0.000	0.000	0.000	0.000
121	B	1542	ILE	0	0.005	0.002	38.039	0.003	0.003	0.000	0.000	0.000	0.000
122	B	1543	LEU	0	0.038	0.017	41.747	0.001	0.001	0.000	0.000	0.000	0.000
123	B	1544	ASN	0	0.020	-0.012	43.852	-0.001	-0.001	0.000	0.000	0.000	0.000
124	B	1545	GLU	-1	-0.804	-0.874	37.586	0.104	0.104	0.000	0.000	0.000	0.000
125	B	1546	TRP	0	-0.080	-0.041	35.385	0.008	0.008	0.000	0.000	0.000	0.000
126	B	1547	LEU	0	-0.008	-0.015	40.126	0.000	0.000	0.000	0.000	0.000	0.000
127	B	1548	ALA	0	-0.039	0.009	39.611	0.001	0.001	0.000	0.000	0.000	0.000
128	B	1569	ALA	0	0.009	0.002	39.758	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	1570	SER	0	-0.003	-0.011	39.495	0.000	0.000	0.000	0.000	0.000	0.000
130	B	1571	PRO	0	0.029	0.030	35.697	0.008	0.008	0.000	0.000	0.000	0.000
131	B	1572	SER	0	0.006	-0.002	31.121	-0.013	-0.013	0.000	0.000	0.000	0.000
132	B	1573	GLN	0	0.110	0.056	33.857	-0.008	-0.008	0.000	0.000	0.000	0.000
133	B	1574	GLN	0	-0.007	-0.005	25.228	0.001	0.001	0.000	0.000	0.000	0.000
134	B	1575	TYR	0	-0.024	-0.018	29.785	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	1576	THR	0	0.084	0.035	31.355	0.002	0.002	0.000	0.000	0.000	0.000
136	B	1577	SER	0	-0.006	-0.014	30.786	-0.011	-0.011	0.000	0.000	0.000	0.000
137	B	1578	ALA	0	-0.049	-0.022	27.784	-0.008	-0.008	0.000	0.000	0.000	0.000
138	B	1579	LYS	1	0.812	0.895	29.374	-0.105	-0.105	0.000	0.000	0.000	0.000
139	B	1580	LEU	0	0.028	0.010	32.208	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	1581	ALA	0	-0.023	0.000	28.654	-0.010	-0.010	0.000	0.000	0.000	0.000
141	B	1582	LEU	0	0.019	0.010	27.876	-0.009	-0.009	0.000	0.000	0.000	0.000
142	B	1583	LEU	0	0.029	0.005	30.111	-0.007	-0.007	0.000	0.000	0.000	0.000
143	B	1584	LEU	0	-0.001	0.013	32.070	-0.008	-0.008	0.000	0.000	0.000	0.000
144	B	1585	GLN	0	-0.036	-0.023	25.100	-0.027	-0.027	0.000	0.000	0.000	0.000
145	B	1586	LEU	0	-0.021	-0.018	29.992	-0.008	-0.008	0.000	0.000	0.000	0.000
146	B	1587	CYS	0	-0.035	-0.014	32.218	-0.004	-0.004	0.000	0.000	0.000	0.000
147	B	1588	GLN	0	0.042	0.030	29.976	-0.008	-0.008	0.000	0.000	0.000	0.000
148	B	1589	THR	0	-0.054	-0.018	29.874	-0.008	-0.008	0.000	0.000	0.000	0.000
149	B	1590	ARG	1	0.922	0.943	32.981	0.021	0.021	0.000	0.000	0.000	0.000
150	B	1591	GLN	0	-0.058	-0.056	31.260	0.007	0.007	0.000	0.000	0.000	0.000
151	B	1592	GLY	0	0.059	0.028	33.456	0.007	0.007	0.000	0.000	0.000	0.000
152	B	1593	ALA	0	0.036	0.033	34.347	0.005	0.005	0.000	0.000	0.000	0.000
153	B	1594	LYS	1	0.884	0.938	37.338	-0.018	-0.018	0.000	0.000	0.000	0.000
154	B	1595	TYR	0	-0.047	-0.043	33.721	-0.001	-0.001	0.000	0.000	0.000	0.000
155	B	1596	VAL	0	0.039	0.021	36.107	0.004	0.004	0.000	0.000	0.000	0.000
156	B	1597	LEU	0	-0.052	-0.028	38.838	0.000	0.000	0.000	0.000	0.000	0.000
157	B	1598	GLN	0	-0.063	-0.031	41.075	0.001	0.001	0.000	0.000	0.000	0.000
158	B	1599	ALA	0	-0.020	0.014	40.300	0.002	0.002	0.000	0.000	0.000	0.000
159	B	1600	ASN	0	-0.051	-0.030	42.324	-0.003	-0.003	0.000	0.000	0.000	0.000
160	B	1601	LEU	0	0.097	0.050	40.243	0.002	0.002	0.000	0.000	0.000	0.000
161	B	1602	PHE	0	0.024	-0.011	43.510	0.001	0.001	0.000	0.000	0.000	0.000
162	B	1603	ARG	1	0.914	0.965	46.628	-0.043	-0.043	0.000	0.000	0.000	0.000
163	B	1604	ALA	0	0.081	0.045	44.088	-0.001	-0.001	0.000	0.000	0.000	0.000
164	B	1605	LEU	0	-0.005	-0.005	42.222	0.000	0.000	0.000	0.000	0.000	0.000
165	B	1606	GLU	-1	-0.845	-0.895	46.092	0.023	0.023	0.000	0.000	0.000	0.000
166	B	1607	GLN	0	-0.090	-0.051	48.513	0.002	0.002	0.000	0.000	0.000	0.000
167	B	1608	SER	0	-0.011	-0.001	45.537	0.000	0.000	0.000	0.000	0.000	0.000
168	B	1609	GLY	0	-0.017	-0.003	47.469	0.000	0.000	0.000	0.000	0.000	0.000
169	B	1610	VAL	0	-0.031	-0.015	43.953	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	1611	PHE	0	-0.028	-0.028	43.469	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	1612	ALA	0	0.001	0.011	48.890	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	1613	ALA	0	-0.010	-0.008	50.861	0.002	0.002	0.000	0.000	0.000	0.000
173	B	1614	ASP	-1	-0.889	-0.946	52.100	0.013	0.013	0.000	0.000	0.000	0.000
174	B	1615	PRO	0	-0.051	-0.018	49.117	0.003	0.003	0.000	0.000	0.000	0.000
175	B	1616	GLU	-1	-0.917	-1.035	51.019	0.005	0.005	0.000	0.000	0.000	0.000
176	B	1617	LEU	0	0.072	0.063	49.520	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	1618	VAL	0	-0.034	0.025	52.464	0.000	0.000	0.000	0.000	0.000	0.000
178	B	1619	GLU	-1	-0.815	-0.925	53.231	0.010	0.010	0.000	0.000	0.000	0.000
179	B	1620	VAL	0	-0.087	-0.035	55.115	0.001	0.001	0.000	0.000	0.000	0.000
180	B	1621	ASP	-1	-0.844	-0.935	48.933	0.037	0.037	0.000	0.000	0.000	0.000
181	B	1622	SER	0	-0.108	-0.058	50.962	-0.002	-0.002	0.000	0.000	0.000	0.000
182	B	1623	GLU	-1	-0.920	-0.916	53.455	0.028	0.028	0.000	0.000	0.000	0.000
183	B	1624	SER	0	0.021	-0.046	52.027	0.002	0.002	0.000	0.000	0.000	0.000
184	B	1625	GLY	0	-0.110	-0.032	49.881	0.000	0.000	0.000	0.000	0.000	0.000
185	B	1626	VAL	0	-0.031	-0.026	44.892	0.003	0.003	0.000	0.000	0.000	0.000
186	B	1627	PRO	0	-0.010	0.008	46.211	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	1628	ARG	1	0.966	0.989	48.041	-0.006	-0.006	0.000	0.000	0.000	0.000
188	B	1629	VAL	0	-0.028	-0.034	46.461	0.001	0.001	0.000	0.000	0.000	0.000
189	B	1630	VAL	0	0.001	0.003	42.207	-0.001	-0.001	0.000	0.000	0.000	0.000
190	B	1631	ALA	0	0.047	0.039	43.681	0.002	0.002	0.000	0.000	0.000	0.000
191	B	1632	LEU	0	-0.039	-0.023	45.551	0.001	0.001	0.000	0.000	0.000	0.000
192	B	1633	GLU	-1	-0.913	-0.946	38.869	0.010	0.010	0.000	0.000	0.000	0.000
193	B	1634	ARG	1	0.932	0.958	36.895	-0.050	-0.050	0.000	0.000	0.000	0.000
194	B	1635	HIS	0	0.012	0.017	41.482	0.004	0.004	0.000	0.000	0.000	0.000
195	B	1636	TYR	0	0.036	-0.007	43.369	0.000	0.000	0.000	0.000	0.000	0.000
196	B	1637	ALA	0	0.022	0.026	37.961	-0.002	-0.002	0.000	0.000	0.000	0.000
197	B	1638	LEU	0	-0.023	-0.006	39.050	0.000	0.000	0.000	0.000	0.000	0.000
198	B	1639	LEU	0	0.001	-0.013	40.270	0.000	0.000	0.000	0.000	0.000	0.000
199	B	1640	VAL	0	-0.001	0.015	37.607	-0.002	-0.002	0.000	0.000	0.000	0.000
200	B	1641	ALA	0	-0.015	-0.007	36.260	-0.002	-0.002	0.000	0.000	0.000	0.000
201	B	1642	LEU	0	0.018	0.001	37.562	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	1643	ALA	0	0.024	0.018	40.042	-0.001	-0.001	0.000	0.000	0.000	0.000
203	B	1644	ARG	1	0.781	0.870	35.557	0.018	0.018	0.000	0.000	0.000	0.000
204	B	1645	VAL	0	-0.040	-0.024	35.807	-0.003	-0.003	0.000	0.000	0.000	0.000
205	B	1646	VAL	0	-0.006	0.002	38.002	0.000	0.000	0.000	0.000	0.000	0.000
206	B	1647	GLY	0	0.033	0.015	41.146	-0.002	-0.002	0.000	0.000	0.000	0.000
207	B	1648	ALA	0	-0.032	-0.002	35.995	-0.005	-0.005	0.000	0.000	0.000	0.000
208	B	1649	ALA	0	0.015	-0.003	38.088	-0.002	-0.002	0.000	0.000	0.000	0.000
209	B	1650	VAL	0	-0.063	-0.032	39.622	0.000	0.000	0.000	0.000	0.000	0.000
210	B	1651	THR	0	-0.017	-0.019	39.553	-0.002	-0.002	0.000	0.000	0.000	0.000
211	B	1652	ALA	0	-0.034	0.016	36.856	-0.005	-0.005	0.000	0.000	0.000	0.000
212	B	1653	ARG	1	0.815	0.882	38.687	-0.004	-0.004	0.000	0.000	0.000	0.000
213	B	1654	GLY	0	0.021	0.001	41.400	-0.002	-0.002	0.000	0.000	0.000	0.000
214	B	1655	ALA	0	0.046	0.017	44.566	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	1656	HIS	0	-0.009	-0.002	46.556	0.004	0.004	0.000	0.000	0.000	0.000
216	B	1657	ASN	0	0.051	0.006	44.875	0.000	0.000	0.000	0.000	0.000	0.000
217	B	1658	ILE	0	0.071	0.069	46.274	0.001	0.001	0.000	0.000	0.000	0.000
218	B	1659	VAL	0	-0.022	-0.024	48.591	0.000	0.000	0.000	0.000	0.000	0.000
219	B	1660	GLN	0	0.026	0.016	47.156	0.000	0.000	0.000	0.000	0.000	0.000
220	B	1661	GLY	0	0.101	0.047	47.525	0.001	0.001	0.000	0.000	0.000	0.000
221	B	1662	ARG	1	0.893	0.959	48.181	0.006	0.006	0.000	0.000	0.000	0.000
222	B	1663	LYS	1	0.902	0.949	51.599	-0.005	-0.005	0.000	0.000	0.000	0.000
223	B	1664	PHE	0	0.042	0.027	46.274	0.001	0.001	0.000	0.000	0.000	0.000
224	B	1665	LEU	0	0.036	0.025	48.286	0.001	0.001	0.000	0.000	0.000	0.000
225	B	1666	THR	0	-0.034	-0.032	51.538	0.000	0.000	0.000	0.000	0.000	0.000
226	B	1667	GLN	0	-0.100	-0.047	52.757	-0.001	-0.001	0.000	0.000	0.000	0.000
227	B	1668	HIS	0	0.006	0.001	50.338	0.000	0.000	0.000	0.000	0.000	0.000
228	B	1669	ARG	1	0.848	0.910	52.779	0.004	0.004	0.000	0.000	0.000	0.000
229	B	1670	GLY	0	-0.028	-0.011	54.878	0.002	0.002	0.000	0.000	0.000	0.000
230	B	1671	LEU	0	0.052	0.031	48.807	-0.002	-0.002	0.000	0.000	0.000	0.000
231	B	1672	VAL	0	0.013	-0.001	49.635	-0.002	-0.002	0.000	0.000	0.000	0.000
232	B	1673	VAL	0	-0.024	-0.015	51.365	-0.003	-0.003	0.000	0.000	0.000	0.000
233	B	1674	HIS	0	0.041	0.022	52.964	-0.004	-0.004	0.000	0.000	0.000	0.000
234	B	1675	VAL	0	-0.019	-0.010	47.263	-0.001	-0.001	0.000	0.000	0.000	0.000
235	B	1676	LEU	0	-0.008	-0.007	48.513	-0.002	-0.002	0.000	0.000	0.000	0.000
236	B	1677	LYS	1	0.831	0.940	51.217	0.005	0.005	0.000	0.000	0.000	0.000
237	B	1678	LYS	1	0.912	0.979	49.727	0.014	0.014	0.000	0.000	0.000	0.000
238	B	1706	ARG	1	0.950	0.970	39.837	0.019	0.019	0.000	0.000	0.000	0.000
239	B	1707	ASP	-1	-0.877	-0.956	43.288	0.005	0.005	0.000	0.000	0.000	0.000
240	B	1708	GLU	-1	-0.926	-0.971	45.336	-0.008	-0.008	0.000	0.000	0.000	0.000
241	B	1709	ILE	0	-0.045	-0.026	42.910	-0.002	-0.002	0.000	0.000	0.000	0.000
242	B	1710	LEU	0	-0.006	-0.008	39.004	-0.003	-0.003	0.000	0.000	0.000	0.000
243	B	1711	ALA	0	0.012	0.017	42.311	0.000	0.000	0.000	0.000	0.000	0.000
244	B	1712	GLN	0	-0.042	-0.023	44.871	0.003	0.003	0.000	0.000	0.000	0.000
245	B	1713	GLN	0	-0.057	-0.046	39.296	-0.004	-0.004	0.000	0.000	0.000	0.000
246	B	1714	ALA	0	0.028	0.024	40.014	-0.002	-0.002	0.000	0.000	0.000	0.000
247	B	1715	LEU	0	0.007	0.009	41.275	0.001	0.001	0.000	0.000	0.000	0.000
248	B	1716	GLU	-1	-0.890	-0.960	44.185	-0.024	-0.024	0.000	0.000	0.000	0.000
249	B	1717	GLU	-1	-0.787	-0.854	37.221	-0.038	-0.038	0.000	0.000	0.000	0.000
250	B	1718	ARG	1	0.739	0.836	37.029	0.014	0.014	0.000	0.000	0.000	0.000
251	B	1719	ILE	0	-0.042	-0.033	41.448	0.002	0.002	0.000	0.000	0.000	0.000
252	B	1720	GLU	-1	-0.941	-0.957	42.428	-0.046	-0.046	0.000	0.000	0.000	0.000
253	B	1721	GLU	-1	-0.792	-0.874	36.486	-0.022	-0.022	0.000	0.000	0.000	0.000
254	B	1722	LEU	0	-0.028	-0.010	40.878	0.001	0.001	0.000	0.000	0.000	0.000
255	B	1723	ALA	0	-0.010	-0.011	43.238	0.001	0.001	0.000	0.000	0.000	0.000
256	B	1724	GLU	-1	-0.860	-0.924	38.920	-0.044	-0.044	0.000	0.000	0.000	0.000
257	B	1725	ALA	0	-0.008	-0.008	40.891	-0.001	-0.001	0.000	0.000	0.000	0.000
258	B	1726	PHE	0	0.025	-0.005	42.367	0.001	0.001	0.000	0.000	0.000	0.000
259	B	1727	MET	0	0.006	0.001	45.643	0.000	0.000	0.000	0.000	0.000	0.000
260	B	1728	LEU	0	-0.015	-0.004	39.749	-0.002	-0.002	0.000	0.000	0.000	0.000
261	B	1729	LEU	0	-0.012	-0.009	43.929	0.001	0.001	0.000	0.000	0.000	0.000
262	B	1730	ILE	0	-0.028	-0.014	45.358	0.002	0.002	0.000	0.000	0.000	0.000
263	B	1731	THR	0	-0.022	-0.006	45.371	-0.001	-0.001	0.000	0.000	0.000	0.000
264	B	1732	ALA	0	-0.050	0.003	44.033	-0.001	-0.001	0.000	0.000	0.000	0.000
265	B	1733	THR	0	-0.099	-0.067	46.086	0.004	0.004	0.000	0.000	0.000	0.000
266	B	1734	GLY	0	0.059	0.025	49.342	-0.003	-0.003	0.000	0.000	0.000	0.000
267	B	1735	PHE	0	-0.037	-0.018	51.999	0.001	0.001	0.000	0.000	0.000	0.000
268	B	1736	LEU	0	0.045	0.005	52.699	0.001	0.001	0.000	0.000	0.000	0.000
269	B	1737	GLU	-1	-0.937	-0.963	54.834	-0.024	-0.024	0.000	0.000	0.000	0.000
270	B	1738	TYR	0	-0.113	-0.064	56.539	0.002	0.002	0.000	0.000	0.000	0.000
271	B	1739	GLU	-1	-0.819	-0.880	57.471	-0.007	-0.007	0.000	0.000	0.000	0.000

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