FMO DATABASE

FMODB ID: MVZYZ

Calculation Name: 3I5Q-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3I5Q

Chain ID: B

ChEMBL ID:

UniProt ID: P38181

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	248
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3235842.458851
FMO2-HF: Nuclear repulsion	3135249.021822
FMO2-HF: Total energy	-100593.437028
FMO2-MP2: Total energy	-100888.465187

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:1255:ILE)

Summations of interaction energy for fragment #1(B:1255:ILE)

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.
-8.346	-3.093	2.484	-3.321	-4.416	-0.022

Interaction energy analysis for fragmet #1(B:1255:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : 0.014

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	1257	GLN	0	-0.018	-0.002	3.800	-1.984	0.537	-0.017	-1.229	-1.275	0.006
4	B	1258	LEU	0	0.002	0.011	5.796	0.446	0.446	0.000	0.000	0.000	0.000
5	B	1259	ALA	0	0.014	0.011	9.200	0.094	0.094	0.000	0.000	0.000	0.000
6	B	1260	SER	0	0.026	0.007	12.172	0.020	0.020	0.000	0.000	0.000	0.000
7	B	1261	ARG	1	0.850	0.885	14.328	0.332	0.332	0.000	0.000	0.000	0.000
8	B	1262	ILE	0	0.024	0.003	18.063	0.005	0.005	0.000	0.000	0.000	0.000
9	B	1263	GLN	0	-0.056	-0.035	20.446	0.011	0.011	0.000	0.000	0.000	0.000
10	B	1264	ASP	-1	-0.709	-0.810	18.695	-0.305	-0.305	0.000	0.000	0.000	0.000
11	B	1265	ALA	0	-0.001	-0.001	19.754	-0.009	-0.009	0.000	0.000	0.000	0.000
12	B	1266	CYS	0	-0.036	-0.008	20.804	0.003	0.003	0.000	0.000	0.000	0.000
13	B	1267	GLU	-1	-0.867	-0.951	20.380	-0.243	-0.243	0.000	0.000	0.000	0.000
14	B	1268	VAL	0	-0.045	-0.019	15.780	-0.012	-0.012	0.000	0.000	0.000	0.000
15	B	1269	ALA	0	0.020	0.002	18.216	0.000	0.000	0.000	0.000	0.000	0.000
16	B	1270	GLY	0	-0.002	0.008	20.736	0.013	0.013	0.000	0.000	0.000	0.000
17	B	1271	ILE	0	0.010	0.005	14.558	0.006	0.006	0.000	0.000	0.000	0.000
18	B	1272	GLN	0	-0.009	-0.024	16.493	-0.024	-0.024	0.000	0.000	0.000	0.000
19	B	1273	GLY	0	0.042	0.032	18.080	0.022	0.022	0.000	0.000	0.000	0.000
20	B	1274	ASP	-1	-0.929	-0.976	18.638	-0.179	-0.179	0.000	0.000	0.000	0.000
21	B	1275	ILE	0	-0.029	-0.023	13.497	0.009	0.009	0.000	0.000	0.000	0.000
22	B	1276	LEU	0	-0.016	0.010	17.318	0.024	0.024	0.000	0.000	0.000	0.000
23	B	1277	SER	0	0.013	0.003	20.197	0.021	0.021	0.000	0.000	0.000	0.000
24	B	1278	LEU	0	-0.061	-0.027	16.769	0.015	0.015	0.000	0.000	0.000	0.000
25	B	1279	VAL	0	0.047	0.009	16.960	0.020	0.020	0.000	0.000	0.000	0.000
26	B	1280	TYR	0	-0.044	-0.011	19.480	0.022	0.022	0.000	0.000	0.000	0.000
27	B	1281	THR	0	-0.023	-0.010	22.939	0.014	0.014	0.000	0.000	0.000	0.000
28	B	1282	ASP	-1	-0.747	-0.816	17.529	-0.037	-0.037	0.000	0.000	0.000	0.000
29	B	1283	ALA	0	-0.015	-0.011	21.139	0.012	0.012	0.000	0.000	0.000	0.000
30	B	1284	ARG	1	0.743	0.841	14.494	0.063	0.063	0.000	0.000	0.000	0.000
31	B	1285	ILE	0	-0.044	-0.007	16.884	0.020	0.020	0.000	0.000	0.000	0.000
32	B	1286	ASP	-1	-0.827	-0.931	20.356	0.048	0.048	0.000	0.000	0.000	0.000
33	B	1287	SER	0	-0.001	-0.009	22.832	-0.007	-0.007	0.000	0.000	0.000	0.000
34	B	1288	ALA	0	-0.018	-0.004	24.768	-0.007	-0.007	0.000	0.000	0.000	0.000
35	B	1289	ILE	0	0.009	-0.001	18.199	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	1290	LYS	1	0.822	0.908	20.746	0.008	0.008	0.000	0.000	0.000	0.000
37	B	1291	ASP	-1	-0.846	-0.904	22.023	-0.010	-0.010	0.000	0.000	0.000	0.000
38	B	1292	GLU	-1	-0.866	-0.929	20.975	0.016	0.016	0.000	0.000	0.000	0.000
39	B	1293	LEU	0	-0.012	-0.007	16.004	-0.009	-0.009	0.000	0.000	0.000	0.000
40	B	1294	ILE	0	0.021	0.014	19.270	-0.021	-0.021	0.000	0.000	0.000	0.000
41	B	1295	LYS	1	0.799	0.898	22.147	-0.013	-0.013	0.000	0.000	0.000	0.000
42	B	1296	THR	0	-0.079	-0.053	16.827	-0.004	-0.004	0.000	0.000	0.000	0.000
43	B	1297	LEU	0	-0.093	-0.049	15.822	-0.019	-0.019	0.000	0.000	0.000	0.000
44	B	1298	ASP	-1	-0.858	-0.927	19.596	-0.103	-0.103	0.000	0.000	0.000	0.000
45	B	1299	GLY	0	-0.079	-0.016	22.343	0.001	0.001	0.000	0.000	0.000	0.000
46	B	1300	LYS	1	0.818	0.901	14.997	0.114	0.114	0.000	0.000	0.000	0.000
47	B	1301	ILE	0	-0.020	0.004	17.358	-0.009	-0.009	0.000	0.000	0.000	0.000
48	B	1302	LEU	0	-0.068	-0.027	12.981	0.017	0.017	0.000	0.000	0.000	0.000
49	B	1303	SER	0	-0.008	-0.007	10.676	-0.075	-0.075	0.000	0.000	0.000	0.000
50	B	1304	THR	0	0.079	0.012	11.140	-0.047	-0.047	0.000	0.000	0.000	0.000
51	B	1305	SER	0	0.012	0.003	5.535	-0.241	-0.241	0.000	0.000	0.000	0.000
52	B	1306	GLU	-1	-0.788	-0.876	6.461	-0.469	-0.469	0.000	0.000	0.000	0.000
53	B	1307	LEU	0	0.039	0.027	8.755	0.051	0.051	0.000	0.000	0.000	0.000
54	B	1308	PHE	0	0.001	-0.010	3.178	-0.246	0.113	0.021	-0.052	-0.328	0.000
55	B	1309	ASN	0	-0.057	-0.070	2.543	-4.975	-2.938	2.476	-1.997	-2.516	-0.028
56	B	1310	ASP	-1	-0.890	-0.941	5.009	0.444	0.538	-0.001	-0.001	-0.091	0.000
57	B	1311	PHE	0	-0.034	-0.024	8.190	0.111	0.111	0.000	0.000	0.000	0.000
58	B	1312	ALA	0	-0.016	-0.007	8.582	0.048	0.048	0.000	0.000	0.000	0.000
59	B	1313	VAL	0	0.004	0.005	3.616	-0.178	0.064	0.005	-0.042	-0.206	0.000
60	B	1314	PRO	0	-0.027	-0.002	6.389	0.104	0.104	0.000	0.000	0.000	0.000
61	B	1315	LEU	0	-0.043	-0.012	8.776	0.050	0.050	0.000	0.000	0.000	0.000
62	B	1316	SER	0	-0.025	-0.004	10.134	0.025	0.025	0.000	0.000	0.000	0.000
63	B	1317	TYR	0	-0.029	-0.037	11.329	0.020	0.020	0.000	0.000	0.000	0.000
64	B	1318	HIS	0	0.117	0.044	9.819	-0.123	-0.123	0.000	0.000	0.000	0.000
65	B	1319	GLU	-1	-0.849	-0.937	12.543	-0.276	-0.276	0.000	0.000	0.000	0.000
66	B	1320	ILE	0	-0.007	-0.001	12.291	-0.023	-0.023	0.000	0.000	0.000	0.000
67	B	1321	ALA	0	-0.007	0.004	8.733	-0.055	-0.055	0.000	0.000	0.000	0.000
68	B	1322	LEU	0	0.018	0.015	10.483	-0.077	-0.077	0.000	0.000	0.000	0.000
69	B	1323	PHE	0	-0.007	-0.008	13.010	0.001	0.001	0.000	0.000	0.000	0.000
70	B	1324	ILE	0	-0.008	-0.013	9.979	0.002	0.002	0.000	0.000	0.000	0.000
71	B	1325	PHE	0	-0.016	-0.011	7.200	-0.024	-0.024	0.000	0.000	0.000	0.000
72	B	1326	LYS	1	0.846	0.915	12.018	0.296	0.296	0.000	0.000	0.000	0.000
73	B	1327	ILE	0	-0.017	-0.011	15.371	0.017	0.017	0.000	0.000	0.000	0.000
74	B	1328	ALA	0	-0.066	-0.029	12.248	0.015	0.015	0.000	0.000	0.000	0.000
75	B	1329	ASP	-1	-0.847	-0.874	14.205	-0.414	-0.414	0.000	0.000	0.000	0.000
76	B	1330	PHE	0	-0.031	-0.010	8.227	-0.052	-0.052	0.000	0.000	0.000	0.000
77	B	1331	ARG	1	0.786	0.833	13.098	0.441	0.441	0.000	0.000	0.000	0.000
78	B	1332	ASP	-1	-0.905	-0.942	10.301	-0.600	-0.600	0.000	0.000	0.000	0.000
79	B	1333	HIS	0	0.064	0.025	12.002	-0.050	-0.050	0.000	0.000	0.000	0.000
80	B	1334	GLU	-1	-0.908	-0.953	11.022	-0.303	-0.303	0.000	0.000	0.000	0.000
81	B	1335	VAL	0	-0.039	-0.026	6.548	-0.029	-0.029	0.000	0.000	0.000	0.000
82	B	1336	ILE	0	-0.032	-0.008	8.922	-0.003	-0.003	0.000	0.000	0.000	0.000
83	B	1337	MET	0	-0.017	-0.015	11.834	0.037	0.037	0.000	0.000	0.000	0.000
84	B	1338	ALA	0	0.018	0.018	9.255	0.046	0.046	0.000	0.000	0.000	0.000
85	B	1339	LYS	1	0.786	0.888	7.344	0.634	0.634	0.000	0.000	0.000	0.000
86	B	1340	TRP	0	-0.025	-0.032	11.064	0.073	0.073	0.000	0.000	0.000	0.000
87	B	1341	ASP	-1	-0.888	-0.929	13.371	-0.143	-0.143	0.000	0.000	0.000	0.000
88	B	1342	GLU	-1	-0.819	-0.896	8.836	-0.459	-0.459	0.000	0.000	0.000	0.000
89	B	1343	LEU	0	-0.024	-0.004	13.221	0.038	0.038	0.000	0.000	0.000	0.000
90	B	1344	PHE	0	0.007	0.001	15.623	0.033	0.033	0.000	0.000	0.000	0.000
91	B	1345	GLN	0	-0.066	-0.046	15.029	0.045	0.045	0.000	0.000	0.000	0.000
92	B	1346	SER	0	-0.056	-0.024	15.378	0.022	0.022	0.000	0.000	0.000	0.000
93	B	1347	LEU	0	0.028	0.004	17.389	0.018	0.018	0.000	0.000	0.000	0.000
94	B	1348	ARG	1	0.793	0.866	20.577	0.099	0.099	0.000	0.000	0.000	0.000
95	B	1349	MET	0	-0.075	-0.028	18.555	0.015	0.015	0.000	0.000	0.000	0.000
96	B	1350	GLU	-1	-0.939	-0.955	21.495	-0.070	-0.070	0.000	0.000	0.000	0.000
97	B	1351	PHE	0	-0.061	-0.021	23.625	0.004	0.004	0.000	0.000	0.000	0.000
98	B	1352	ASN	0	-0.037	-0.020	26.447	0.009	0.009	0.000	0.000	0.000	0.000
99	B	1353	ASN	0	-0.015	-0.006	29.770	0.000	0.000	0.000	0.000	0.000	0.000
100	B	1354	THR	0	-0.016	-0.037	31.566	0.004	0.004	0.000	0.000	0.000	0.000
101	B	1355	GLY	0	0.025	0.020	34.811	0.002	0.002	0.000	0.000	0.000	0.000
102	B	1356	LYS	1	0.784	0.893	36.447	0.026	0.026	0.000	0.000	0.000	0.000
103	B	1357	LYS	1	0.926	0.945	36.586	0.041	0.041	0.000	0.000	0.000	0.000
104	B	1358	GLU	-1	-0.835	-0.940	37.029	-0.033	-0.033	0.000	0.000	0.000	0.000
105	B	1359	ASP	-1	-0.770	-0.852	33.057	-0.033	-0.033	0.000	0.000	0.000	0.000
106	B	1360	SER	0	0.020	-0.007	32.406	-0.004	-0.004	0.000	0.000	0.000	0.000
107	B	1361	MET	0	-0.018	0.005	32.358	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	1362	ASN	0	0.006	0.005	32.043	-0.006	-0.006	0.000	0.000	0.000	0.000
109	B	1363	PHE	0	0.055	0.032	24.278	-0.005	-0.005	0.000	0.000	0.000	0.000
110	B	1364	ILE	0	0.033	0.017	28.097	-0.008	-0.008	0.000	0.000	0.000	0.000
111	B	1365	ASN	0	-0.031	-0.019	29.349	-0.009	-0.009	0.000	0.000	0.000	0.000
112	B	1366	LEU	0	-0.026	-0.002	24.402	-0.006	-0.006	0.000	0.000	0.000	0.000
113	B	1367	LEU	0	0.045	0.028	23.315	-0.010	-0.010	0.000	0.000	0.000	0.000
114	B	1368	SER	0	-0.007	-0.024	24.866	-0.013	-0.013	0.000	0.000	0.000	0.000
115	B	1369	ASN	0	-0.046	-0.034	26.474	-0.009	-0.009	0.000	0.000	0.000	0.000
116	B	1370	VAL	0	0.014	0.020	20.607	-0.008	-0.008	0.000	0.000	0.000	0.000
117	B	1371	LEU	0	0.028	0.005	20.868	-0.018	-0.018	0.000	0.000	0.000	0.000
118	B	1372	ILE	0	-0.034	-0.016	23.046	-0.009	-0.009	0.000	0.000	0.000	0.000
119	B	1373	LYS	1	0.927	0.972	21.442	0.162	0.162	0.000	0.000	0.000	0.000
120	B	1374	ILE	0	-0.005	0.009	16.976	-0.004	-0.004	0.000	0.000	0.000	0.000
121	B	1375	GLY	0	0.064	0.019	20.837	-0.015	-0.015	0.000	0.000	0.000	0.000
122	B	1376	LYS	1	0.853	0.922	22.880	0.126	0.126	0.000	0.000	0.000	0.000
123	B	1377	ASN	0	-0.068	-0.019	20.452	0.018	0.018	0.000	0.000	0.000	0.000
124	B	1378	VAL	0	-0.007	-0.010	17.424	-0.013	-0.013	0.000	0.000	0.000	0.000
125	B	1379	GLN	0	0.002	0.004	20.730	-0.006	-0.006	0.000	0.000	0.000	0.000
126	B	1380	ASP	-1	-0.926	-0.932	22.937	-0.235	-0.235	0.000	0.000	0.000	0.000
127	B	1381	SER	0	0.000	-0.004	19.628	-0.012	-0.012	0.000	0.000	0.000	0.000
128	B	1382	GLU	-1	-0.849	-0.928	21.307	-0.187	-0.187	0.000	0.000	0.000	0.000
129	B	1383	PHE	0	0.007	-0.001	16.850	0.002	0.002	0.000	0.000	0.000	0.000
130	B	1384	ILE	0	0.007	0.007	14.302	-0.024	-0.024	0.000	0.000	0.000	0.000
131	B	1385	PHE	0	0.004	0.005	17.181	0.013	0.013	0.000	0.000	0.000	0.000
132	B	1386	PRO	0	0.043	0.033	18.017	0.026	0.026	0.000	0.000	0.000	0.000
133	B	1387	ILE	0	-0.009	-0.012	21.186	0.013	0.013	0.000	0.000	0.000	0.000
134	B	1388	PHE	0	0.001	0.002	24.374	0.011	0.011	0.000	0.000	0.000	0.000
135	B	1389	GLU	-1	-0.812	-0.928	20.058	-0.197	-0.197	0.000	0.000	0.000	0.000
136	B	1390	LEU	0	-0.014	-0.006	18.470	0.010	0.010	0.000	0.000	0.000	0.000
137	B	1391	PHE	0	-0.011	-0.013	22.077	0.014	0.014	0.000	0.000	0.000	0.000
138	B	1392	PRO	0	0.030	0.008	24.452	0.011	0.011	0.000	0.000	0.000	0.000
139	B	1393	ILE	0	0.036	0.034	18.830	0.010	0.010	0.000	0.000	0.000	0.000
140	B	1394	VAL	0	-0.003	0.007	23.015	0.009	0.009	0.000	0.000	0.000	0.000
141	B	1395	CYS	0	-0.074	-0.031	24.872	0.013	0.013	0.000	0.000	0.000	0.000
142	B	1396	ASN	0	0.020	-0.002	24.596	0.013	0.013	0.000	0.000	0.000	0.000
143	B	1397	PHE	0	0.039	0.035	21.333	0.009	0.009	0.000	0.000	0.000	0.000
144	B	1398	PHE	0	0.019	-0.011	24.880	0.011	0.011	0.000	0.000	0.000	0.000
145	B	1399	TYR	0	-0.046	-0.035	28.185	0.010	0.010	0.000	0.000	0.000	0.000
146	B	1400	GLU	-1	-0.875	-0.899	23.659	-0.082	-0.082	0.000	0.000	0.000	0.000
147	B	1401	THR	0	-0.076	-0.037	25.861	0.007	0.007	0.000	0.000	0.000	0.000
148	B	1402	LEU	0	-0.032	-0.016	28.077	0.007	0.007	0.000	0.000	0.000	0.000
149	B	1403	PRO	0	0.003	0.006	31.571	0.001	0.001	0.000	0.000	0.000	0.000
150	B	1404	LYS	1	0.945	0.954	35.127	0.033	0.033	0.000	0.000	0.000	0.000
151	B	1405	GLU	-1	-0.854	-0.917	36.291	-0.037	-0.037	0.000	0.000	0.000	0.000
152	B	1406	HIS	0	-0.087	-0.041	35.856	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	1407	ILE	0	-0.012	0.013	32.253	-0.003	-0.003	0.000	0.000	0.000	0.000
154	B	1408	VAL	0	-0.045	-0.008	35.802	0.002	0.002	0.000	0.000	0.000	0.000
155	B	1409	SER	0	0.032	0.022	36.201	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	1410	GLY	0	0.017	-0.022	35.924	0.002	0.002	0.000	0.000	0.000	0.000
157	B	1411	SER	0	-0.086	-0.054	32.629	-0.004	-0.004	0.000	0.000	0.000	0.000
158	B	1412	ILE	0	0.017	0.014	28.346	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	1413	VAL	0	0.011	-0.002	29.879	-0.008	-0.008	0.000	0.000	0.000	0.000
160	B	1414	SER	0	-0.047	-0.034	31.584	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	1415	ILE	0	0.016	0.029	26.161	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	1416	PHE	0	0.063	0.022	24.366	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	1417	ILE	0	-0.019	-0.003	28.671	-0.002	-0.002	0.000	0.000	0.000	0.000
164	B	1418	THR	0	-0.042	-0.030	30.736	0.003	0.003	0.000	0.000	0.000	0.000
165	B	1419	ALA	0	-0.002	-0.002	25.975	0.000	0.000	0.000	0.000	0.000	0.000
166	B	1420	GLY	0	-0.028	-0.008	27.695	-0.008	-0.008	0.000	0.000	0.000	0.000
167	B	1421	VAL	0	-0.002	0.014	27.716	-0.001	-0.001	0.000	0.000	0.000	0.000
168	B	1422	SER	0	-0.024	-0.012	30.306	0.007	0.007	0.000	0.000	0.000	0.000
169	B	1423	PHE	0	0.067	0.004	33.613	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	1424	ASN	0	0.014	0.008	36.076	-0.001	-0.001	0.000	0.000	0.000	0.000
171	B	1425	LYS	1	0.907	0.950	27.443	0.166	0.166	0.000	0.000	0.000	0.000
172	B	1426	MET	0	0.020	0.019	29.392	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	1427	TYR	0	-0.035	-0.053	32.547	0.001	0.001	0.000	0.000	0.000	0.000
174	B	1428	TYR	0	-0.019	-0.022	34.400	0.004	0.004	0.000	0.000	0.000	0.000
175	B	1429	ILE	0	0.046	0.034	27.738	0.001	0.001	0.000	0.000	0.000	0.000
176	B	1430	LEU	0	0.002	0.001	31.349	0.001	0.001	0.000	0.000	0.000	0.000
177	B	1431	LYS	1	0.764	0.875	32.766	0.077	0.077	0.000	0.000	0.000	0.000
178	B	1432	GLU	-1	-0.948	-0.970	30.761	-0.116	-0.116	0.000	0.000	0.000	0.000
179	B	1433	LEU	0	-0.042	-0.023	27.370	0.002	0.002	0.000	0.000	0.000	0.000
180	B	1434	ILE	0	-0.055	-0.032	31.477	0.005	0.005	0.000	0.000	0.000	0.000
181	B	1435	GLU	-1	-0.909	-0.952	34.845	-0.072	-0.072	0.000	0.000	0.000	0.000
182	B	1436	THR	0	-0.039	-0.003	30.496	0.004	0.004	0.000	0.000	0.000	0.000
183	B	1437	SER	0	-0.020	-0.021	31.476	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	1438	ASP	-1	-0.941	-0.960	33.196	-0.062	-0.062	0.000	0.000	0.000	0.000
185	B	1439	SER	0	-0.070	-0.036	32.850	0.003	0.003	0.000	0.000	0.000	0.000
186	B	1440	ASP	-1	-0.928	-0.969	34.898	-0.052	-0.052	0.000	0.000	0.000	0.000
187	B	1441	ASN	0	0.032	0.034	34.520	-0.001	-0.001	0.000	0.000	0.000	0.000
188	B	1442	SER	0	0.017	0.013	35.828	-0.002	-0.002	0.000	0.000	0.000	0.000
189	B	1443	VAL	0	0.036	0.009	32.250	0.001	0.001	0.000	0.000	0.000	0.000
190	B	1444	PHE	0	0.084	0.033	29.062	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	1445	ASN	0	0.050	0.015	34.318	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	1446	LYS	1	0.854	0.930	37.534	0.053	0.053	0.000	0.000	0.000	0.000
193	B	1447	GLU	-1	-0.729	-0.846	32.775	-0.079	-0.079	0.000	0.000	0.000	0.000
194	B	1448	MET	0	0.021	0.030	36.116	-0.001	-0.001	0.000	0.000	0.000	0.000
195	B	1449	THR	0	-0.075	-0.061	37.659	0.003	0.003	0.000	0.000	0.000	0.000
196	B	1450	TRP	0	-0.023	0.005	36.177	0.000	0.000	0.000	0.000	0.000	0.000
197	B	1451	LEU	0	-0.002	0.001	35.207	0.001	0.001	0.000	0.000	0.000	0.000
198	B	1452	ILE	0	0.026	0.004	38.455	0.001	0.001	0.000	0.000	0.000	0.000
199	B	1453	HIS	0	-0.058	-0.031	41.688	0.002	0.002	0.000	0.000	0.000	0.000
200	B	1454	GLU	-1	-0.881	-0.933	38.493	-0.066	-0.066	0.000	0.000	0.000	0.000
201	B	1455	TRP	0	-0.002	0.003	39.637	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	1456	TYR	0	0.029	0.011	41.946	0.002	0.002	0.000	0.000	0.000	0.000
203	B	1457	LYS	1	0.819	0.910	42.120	0.061	0.061	0.000	0.000	0.000	0.000
204	B	1458	SER	0	-0.043	-0.037	42.118	0.001	0.001	0.000	0.000	0.000	0.000
205	B	1459	ASP	-1	-0.802	-0.898	43.116	-0.067	-0.067	0.000	0.000	0.000	0.000
206	B	1460	ARG	1	0.774	0.861	45.167	0.050	0.050	0.000	0.000	0.000	0.000
207	B	1461	LYS	1	0.900	0.955	44.547	0.067	0.067	0.000	0.000	0.000	0.000
208	B	1462	PHE	0	0.032	0.005	43.079	0.001	0.001	0.000	0.000	0.000	0.000
209	B	1463	ARG	1	0.866	0.924	46.804	0.054	0.054	0.000	0.000	0.000	0.000
210	B	1464	ASP	-1	-0.900	-0.917	49.894	-0.048	-0.048	0.000	0.000	0.000	0.000
211	B	1465	ILE	0	-0.054	-0.012	46.299	0.001	0.001	0.000	0.000	0.000	0.000
212	B	1466	ILE	0	-0.004	0.009	47.219	0.001	0.001	0.000	0.000	0.000	0.000
213	B	1467	SER	0	-0.019	-0.053	51.168	0.000	0.000	0.000	0.000	0.000	0.000
214	B	1468	TYR	0	0.052	0.006	52.353	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	1469	ASN	0	0.007	-0.015	53.285	0.001	0.001	0.000	0.000	0.000	0.000
216	B	1470	ASP	-1	-0.939	-0.922	51.822	-0.042	-0.042	0.000	0.000	0.000	0.000
217	B	1471	ILE	0	0.019	0.012	45.902	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	1472	ILE	0	-0.044	-0.012	49.051	-0.001	-0.001	0.000	0.000	0.000	0.000
219	B	1473	HIS	0	-0.041	-0.016	51.409	0.001	0.001	0.000	0.000	0.000	0.000
220	B	1474	LEU	0	-0.026	-0.002	43.703	0.001	0.001	0.000	0.000	0.000	0.000
221	B	1475	LYS	1	0.957	0.983	46.854	0.037	0.037	0.000	0.000	0.000	0.000
222	B	1476	GLU	-1	-0.821	-0.908	42.010	-0.051	-0.051	0.000	0.000	0.000	0.000
223	B	1477	TYR	0	-0.054	-0.047	39.473	0.002	0.002	0.000	0.000	0.000	0.000
224	B	1478	LYS	1	0.843	0.905	42.266	0.047	0.047	0.000	0.000	0.000	0.000
225	B	1479	ILE	0	0.098	0.048	39.762	0.001	0.001	0.000	0.000	0.000	0.000
226	B	1480	ASP	-1	-0.857	-0.918	43.038	-0.047	-0.047	0.000	0.000	0.000	0.000
227	B	1481	ASN	0	-0.105	-0.049	45.665	0.003	0.003	0.000	0.000	0.000	0.000
228	B	1482	ASP	-1	-0.730	-0.818	41.926	-0.066	-0.066	0.000	0.000	0.000	0.000
229	B	1483	PRO	0	0.016	0.007	44.976	0.001	0.001	0.000	0.000	0.000	0.000
230	B	1484	ILE	0	0.027	0.016	41.483	0.002	0.002	0.000	0.000	0.000	0.000
231	B	1485	GLU	-1	-0.838	-0.906	42.884	-0.062	-0.062	0.000	0.000	0.000	0.000
232	B	1486	LYS	1	0.937	0.951	45.459	0.048	0.048	0.000	0.000	0.000	0.000
233	B	1487	TYR	0	0.047	0.025	47.321	0.002	0.002	0.000	0.000	0.000	0.000
234	B	1488	VAL	0	0.059	0.025	44.330	0.001	0.001	0.000	0.000	0.000	0.000
235	B	1489	LYS	1	0.751	0.884	46.379	0.055	0.055	0.000	0.000	0.000	0.000
236	B	1490	ASN	0	-0.104	-0.061	49.895	0.004	0.004	0.000	0.000	0.000	0.000
237	B	1491	SER	0	-0.006	0.002	50.730	0.002	0.002	0.000	0.000	0.000	0.000
238	B	1492	GLY	0	-0.011	0.016	48.716	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	1493	ASN	0	0.011	-0.008	42.244	0.002	0.002	0.000	0.000	0.000	0.000
240	B	1494	ASN	0	0.007	0.006	43.398	-0.006	-0.006	0.000	0.000	0.000	0.000
241	B	1495	LEU	0	0.042	0.019	41.210	0.003	0.003	0.000	0.000	0.000	0.000
242	B	1496	GLY	0	-0.020	0.003	44.226	0.001	0.001	0.000	0.000	0.000	0.000
243	B	1497	ILE	0	-0.019	-0.013	40.490	-0.003	-0.003	0.000	0.000	0.000	0.000
244	B	1498	CYS	0	-0.048	-0.029	35.086	0.002	0.002	0.000	0.000	0.000	0.000
245	B	1499	PHE	0	0.049	0.033	38.193	0.001	0.001	0.000	0.000	0.000	0.000
246	B	1500	TYR	0	0.028	-0.001	32.216	-0.004	-0.004	0.000	0.000	0.000	0.000
247	B	1501	LYS	1	0.913	0.960	34.632	0.091	0.091	0.000	0.000	0.000	0.000
248	B	1502	GLU	-1	-0.957	-0.969	36.390	-0.080	-0.080	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:1255:ILE)