FMO DATABASE

FMODB ID: 7247K

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3243283.606134
FMO2-HF: Nuclear repulsion	3142689.626337
FMO2-HF: Total energy	-100593.979797
FMO2-MP2: Total energy	-100888.906098

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.
-9.579	-7.449	6.889	-4.005	-5.015	-0.032

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 : -0.002 / q_NPA : 0.006

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	0.005	3.877	-1.056	0.859	-0.009	-0.919	-0.987	0.004
4	B	1258	LEU	0	0.004	0.000	5.916	0.376	0.376	0.000	0.000	0.000	0.000
5	B	1259	ALA	0	0.015	0.017	9.210	0.146	0.146	0.000	0.000	0.000	0.000
6	B	1260	SER	0	0.025	0.015	12.567	0.011	0.011	0.000	0.000	0.000	0.000
7	B	1261	ARG	1	0.849	0.907	14.767	0.363	0.363	0.000	0.000	0.000	0.000
8	B	1262	ILE	0	0.018	0.001	18.511	0.005	0.005	0.000	0.000	0.000	0.000
9	B	1263	GLN	0	-0.051	-0.033	20.847	0.009	0.009	0.000	0.000	0.000	0.000
10	B	1264	ASP	-1	-0.708	-0.830	18.245	-0.358	-0.358	0.000	0.000	0.000	0.000
11	B	1265	ALA	0	-0.012	-0.002	19.981	-0.006	-0.006	0.000	0.000	0.000	0.000
12	B	1266	CYS	0	-0.003	-0.001	21.002	0.006	0.006	0.000	0.000	0.000	0.000
13	B	1267	GLU	-1	-0.916	-0.960	20.344	-0.278	-0.278	0.000	0.000	0.000	0.000
14	B	1268	VAL	0	-0.008	-0.007	15.740	-0.013	-0.013	0.000	0.000	0.000	0.000
15	B	1269	ALA	0	0.018	0.010	18.038	0.000	0.000	0.000	0.000	0.000	0.000
16	B	1270	GLY	0	-0.002	0.006	20.585	0.016	0.016	0.000	0.000	0.000	0.000
17	B	1271	ILE	0	-0.012	-0.007	14.367	0.008	0.008	0.000	0.000	0.000	0.000
18	B	1272	GLN	0	-0.023	-0.030	16.566	-0.025	-0.025	0.000	0.000	0.000	0.000
19	B	1273	GLY	0	0.043	0.030	18.107	0.024	0.024	0.000	0.000	0.000	0.000
20	B	1274	ASP	-1	-0.847	-0.921	18.394	-0.198	-0.198	0.000	0.000	0.000	0.000
21	B	1275	ILE	0	-0.007	-0.006	13.547	0.012	0.012	0.000	0.000	0.000	0.000
22	B	1276	LEU	0	-0.022	0.010	17.298	0.028	0.028	0.000	0.000	0.000	0.000
23	B	1277	SER	0	0.011	0.000	20.163	0.023	0.023	0.000	0.000	0.000	0.000
24	B	1278	LEU	0	-0.038	-0.004	16.729	0.016	0.016	0.000	0.000	0.000	0.000
25	B	1279	VAL	0	0.041	0.010	16.585	0.024	0.024	0.000	0.000	0.000	0.000
26	B	1280	TYR	0	-0.020	-0.008	19.167	0.025	0.025	0.000	0.000	0.000	0.000
27	B	1281	THR	0	-0.017	-0.011	22.529	0.017	0.017	0.000	0.000	0.000	0.000
28	B	1282	ASP	-1	-0.776	-0.836	17.356	-0.027	-0.027	0.000	0.000	0.000	0.000
29	B	1283	ALA	0	-0.011	-0.009	20.928	0.013	0.013	0.000	0.000	0.000	0.000
30	B	1284	ARG	1	0.731	0.834	13.846	0.054	0.054	0.000	0.000	0.000	0.000
31	B	1285	ILE	0	-0.038	-0.001	16.606	0.024	0.024	0.000	0.000	0.000	0.000
32	B	1286	ASP	-1	-0.789	-0.911	19.948	0.058	0.058	0.000	0.000	0.000	0.000
33	B	1287	SER	0	0.011	0.001	22.467	-0.010	-0.010	0.000	0.000	0.000	0.000
34	B	1288	ALA	0	-0.019	-0.007	24.896	-0.009	-0.009	0.000	0.000	0.000	0.000
35	B	1289	ILE	0	-0.020	-0.013	18.124	-0.001	-0.001	0.000	0.000	0.000	0.000
36	B	1290	LYS	1	0.809	0.894	20.220	0.001	0.001	0.000	0.000	0.000	0.000
37	B	1291	ASP	-1	-0.844	-0.905	21.558	-0.011	-0.011	0.000	0.000	0.000	0.000
38	B	1292	GLU	-1	-0.862	-0.923	21.168	0.017	0.017	0.000	0.000	0.000	0.000
39	B	1293	LEU	0	-0.015	-0.005	15.402	-0.010	-0.010	0.000	0.000	0.000	0.000
40	B	1294	ILE	0	0.005	0.008	18.988	-0.026	-0.026	0.000	0.000	0.000	0.000
41	B	1295	LYS	1	0.772	0.869	21.961	-0.018	-0.018	0.000	0.000	0.000	0.000
42	B	1296	THR	0	-0.081	-0.045	16.211	-0.005	-0.005	0.000	0.000	0.000	0.000
43	B	1297	LEU	0	-0.061	-0.029	15.631	-0.024	-0.024	0.000	0.000	0.000	0.000
44	B	1298	ASP	-1	-0.856	-0.928	19.335	-0.109	-0.109	0.000	0.000	0.000	0.000
45	B	1299	GLY	0	-0.061	-0.012	22.095	-0.003	-0.003	0.000	0.000	0.000	0.000
46	B	1300	LYS	1	0.760	0.855	14.701	0.161	0.161	0.000	0.000	0.000	0.000
47	B	1301	ILE	0	-0.013	0.008	17.334	-0.010	-0.010	0.000	0.000	0.000	0.000
48	B	1302	LEU	0	-0.054	-0.026	13.045	0.017	0.017	0.000	0.000	0.000	0.000
49	B	1303	SER	0	-0.010	-0.004	10.764	-0.084	-0.084	0.000	0.000	0.000	0.000
50	B	1304	THR	0	0.059	-0.011	11.301	-0.059	-0.059	0.000	0.000	0.000	0.000
51	B	1305	SER	0	0.021	0.014	5.650	-0.187	-0.187	0.000	0.000	0.000	0.000
52	B	1306	GLU	-1	-0.749	-0.842	6.466	-0.567	-0.567	0.000	0.000	0.000	0.000
53	B	1307	LEU	0	0.017	0.005	8.587	0.043	0.043	0.000	0.000	0.000	0.000
54	B	1308	PHE	0	0.013	0.004	3.144	-0.266	0.134	0.026	-0.061	-0.365	0.000
55	B	1309	ASN	0	-0.061	-0.066	1.997	-7.064	-7.698	6.854	-2.955	-3.266	-0.036
56	B	1310	ASP	-1	-0.881	-0.940	4.781	0.625	0.735	-0.001	-0.004	-0.105	0.000
57	B	1311	PHE	0	-0.025	-0.020	8.093	0.121	0.121	0.000	0.000	0.000	0.000
58	B	1312	ALA	0	-0.013	-0.008	8.518	0.061	0.061	0.000	0.000	0.000	0.000
59	B	1313	VAL	0	0.002	0.005	3.312	-0.244	0.095	0.019	-0.066	-0.292	0.000
60	B	1314	PRO	0	-0.035	-0.011	5.796	0.147	0.147	0.000	0.000	0.000	0.000
61	B	1315	LEU	0	-0.026	-0.004	8.454	0.053	0.053	0.000	0.000	0.000	0.000
62	B	1316	SER	0	-0.030	-0.010	9.704	0.026	0.026	0.000	0.000	0.000	0.000
63	B	1317	TYR	0	-0.012	-0.021	10.786	0.018	0.018	0.000	0.000	0.000	0.000
64	B	1318	HIS	0	0.102	0.041	9.077	-0.154	-0.154	0.000	0.000	0.000	0.000
65	B	1319	GLU	-1	-0.848	-0.937	12.101	-0.316	-0.316	0.000	0.000	0.000	0.000
66	B	1320	ILE	0	-0.011	-0.005	12.356	-0.026	-0.026	0.000	0.000	0.000	0.000
67	B	1321	ALA	0	-0.004	0.002	8.446	-0.064	-0.064	0.000	0.000	0.000	0.000
68	B	1322	LEU	0	0.028	0.018	10.222	-0.095	-0.095	0.000	0.000	0.000	0.000
69	B	1323	PHE	0	-0.028	-0.023	12.800	0.005	0.005	0.000	0.000	0.000	0.000
70	B	1324	ILE	0	-0.007	-0.014	9.703	0.013	0.013	0.000	0.000	0.000	0.000
71	B	1325	PHE	0	-0.020	-0.009	7.326	-0.017	-0.017	0.000	0.000	0.000	0.000
72	B	1326	LYS	1	0.834	0.912	12.158	0.340	0.340	0.000	0.000	0.000	0.000
73	B	1327	ILE	0	-0.008	-0.004	15.486	0.021	0.021	0.000	0.000	0.000	0.000
74	B	1328	ALA	0	-0.052	-0.024	12.158	0.017	0.017	0.000	0.000	0.000	0.000
75	B	1329	ASP	-1	-0.861	-0.890	14.037	-0.466	-0.466	0.000	0.000	0.000	0.000
76	B	1330	PHE	0	-0.014	0.001	8.386	-0.043	-0.043	0.000	0.000	0.000	0.000
77	B	1331	ARG	1	0.794	0.841	13.167	0.479	0.479	0.000	0.000	0.000	0.000
78	B	1332	ASP	-1	-0.894	-0.935	10.392	-0.687	-0.687	0.000	0.000	0.000	0.000
79	B	1333	HIS	0	0.045	0.021	12.016	-0.066	-0.066	0.000	0.000	0.000	0.000
80	B	1334	GLU	-1	-0.895	-0.944	11.254	-0.345	-0.345	0.000	0.000	0.000	0.000
81	B	1335	VAL	0	-0.027	-0.020	6.553	-0.034	-0.034	0.000	0.000	0.000	0.000
82	B	1336	ILE	0	-0.043	-0.014	8.938	-0.008	-0.008	0.000	0.000	0.000	0.000
83	B	1337	MET	0	-0.023	-0.015	11.849	0.048	0.048	0.000	0.000	0.000	0.000
84	B	1338	ALA	0	0.012	0.015	9.319	0.057	0.057	0.000	0.000	0.000	0.000
85	B	1339	LYS	1	0.793	0.892	6.691	0.756	0.756	0.000	0.000	0.000	0.000
86	B	1340	TRP	0	-0.014	-0.029	10.749	0.085	0.085	0.000	0.000	0.000	0.000
87	B	1341	ASP	-1	-0.891	-0.929	13.566	-0.153	-0.153	0.000	0.000	0.000	0.000
88	B	1342	GLU	-1	-0.826	-0.901	8.225	-0.536	-0.536	0.000	0.000	0.000	0.000
89	B	1343	LEU	0	-0.019	0.004	12.625	0.047	0.047	0.000	0.000	0.000	0.000
90	B	1344	PHE	0	0.008	0.003	15.059	0.040	0.040	0.000	0.000	0.000	0.000
91	B	1345	GLN	0	-0.058	-0.048	14.383	0.055	0.055	0.000	0.000	0.000	0.000
92	B	1346	SER	0	-0.072	-0.046	14.679	0.024	0.024	0.000	0.000	0.000	0.000
93	B	1347	LEU	0	0.037	0.009	16.709	0.021	0.021	0.000	0.000	0.000	0.000
94	B	1348	ARG	1	0.778	0.855	19.872	0.108	0.108	0.000	0.000	0.000	0.000
95	B	1349	MET	0	-0.062	-0.021	18.207	0.016	0.016	0.000	0.000	0.000	0.000
96	B	1350	GLU	-1	-0.926	-0.950	21.182	-0.071	-0.071	0.000	0.000	0.000	0.000
97	B	1351	PHE	0	-0.046	-0.020	23.468	0.004	0.004	0.000	0.000	0.000	0.000
98	B	1352	ASN	0	-0.012	-0.015	26.266	0.010	0.010	0.000	0.000	0.000	0.000
99	B	1353	ASN	0	-0.019	-0.002	28.966	0.000	0.000	0.000	0.000	0.000	0.000
100	B	1354	THR	0	-0.046	-0.048	30.792	0.004	0.004	0.000	0.000	0.000	0.000
101	B	1355	GLY	0	0.013	0.012	34.070	0.002	0.002	0.000	0.000	0.000	0.000
102	B	1356	LYS	1	0.781	0.887	36.015	0.024	0.024	0.000	0.000	0.000	0.000
103	B	1357	LYS	1	0.883	0.930	36.066	0.044	0.044	0.000	0.000	0.000	0.000
104	B	1358	GLU	-1	-0.802	-0.926	36.351	-0.034	-0.034	0.000	0.000	0.000	0.000
105	B	1359	ASP	-1	-0.766	-0.840	32.556	-0.032	-0.032	0.000	0.000	0.000	0.000
106	B	1360	SER	0	0.028	-0.005	31.815	-0.005	-0.005	0.000	0.000	0.000	0.000
107	B	1361	MET	0	-0.012	0.008	31.699	-0.004	-0.004	0.000	0.000	0.000	0.000
108	B	1362	ASN	0	-0.017	-0.014	31.636	-0.007	-0.007	0.000	0.000	0.000	0.000
109	B	1363	PHE	0	0.041	0.032	23.627	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	1364	ILE	0	0.037	0.013	27.637	-0.009	-0.009	0.000	0.000	0.000	0.000
111	B	1365	ASN	0	-0.029	-0.007	29.032	-0.010	-0.010	0.000	0.000	0.000	0.000
112	B	1366	LEU	0	-0.004	0.012	24.227	-0.007	-0.007	0.000	0.000	0.000	0.000
113	B	1367	LEU	0	0.028	0.025	22.899	-0.012	-0.012	0.000	0.000	0.000	0.000
114	B	1368	SER	0	-0.007	-0.025	24.477	-0.015	-0.015	0.000	0.000	0.000	0.000
115	B	1369	ASN	0	-0.068	-0.051	26.220	-0.010	-0.010	0.000	0.000	0.000	0.000
116	B	1370	VAL	0	0.018	0.025	20.106	-0.009	-0.009	0.000	0.000	0.000	0.000
117	B	1371	LEU	0	0.013	0.003	20.621	-0.020	-0.020	0.000	0.000	0.000	0.000
118	B	1372	ILE	0	-0.033	-0.017	22.729	-0.012	-0.012	0.000	0.000	0.000	0.000
119	B	1373	LYS	1	0.845	0.915	20.653	0.193	0.193	0.000	0.000	0.000	0.000
120	B	1374	ILE	0	-0.007	0.004	16.553	-0.006	-0.006	0.000	0.000	0.000	0.000
121	B	1375	GLY	0	0.066	0.020	20.307	-0.015	-0.015	0.000	0.000	0.000	0.000
122	B	1376	LYS	1	0.787	0.876	22.638	0.141	0.141	0.000	0.000	0.000	0.000
123	B	1377	ASN	0	-0.052	-0.007	19.938	0.023	0.023	0.000	0.000	0.000	0.000
124	B	1378	VAL	0	-0.010	-0.013	17.127	-0.020	-0.020	0.000	0.000	0.000	0.000
125	B	1379	GLN	0	-0.012	-0.008	20.491	-0.002	-0.002	0.000	0.000	0.000	0.000
126	B	1380	ASP	-1	-0.892	-0.920	22.647	-0.260	-0.260	0.000	0.000	0.000	0.000
127	B	1381	SER	0	-0.004	-0.002	19.090	0.001	0.001	0.000	0.000	0.000	0.000
128	B	1382	GLU	-1	-0.798	-0.898	20.300	-0.221	-0.221	0.000	0.000	0.000	0.000
129	B	1383	PHE	0	0.011	0.003	17.168	0.003	0.003	0.000	0.000	0.000	0.000
130	B	1384	ILE	0	-0.002	0.005	14.396	-0.030	-0.030	0.000	0.000	0.000	0.000
131	B	1385	PHE	0	-0.009	-0.005	16.927	0.010	0.010	0.000	0.000	0.000	0.000
132	B	1386	PRO	0	0.066	0.035	17.978	0.032	0.032	0.000	0.000	0.000	0.000
133	B	1387	ILE	0	-0.025	-0.017	21.139	0.015	0.015	0.000	0.000	0.000	0.000
134	B	1388	PHE	0	0.002	0.003	24.427	0.014	0.014	0.000	0.000	0.000	0.000
135	B	1389	GLU	-1	-0.809	-0.924	20.086	-0.222	-0.222	0.000	0.000	0.000	0.000
136	B	1390	LEU	0	0.007	-0.002	18.346	0.015	0.015	0.000	0.000	0.000	0.000
137	B	1391	PHE	0	-0.011	-0.008	22.107	0.016	0.016	0.000	0.000	0.000	0.000
138	B	1392	PRO	0	0.024	0.007	24.651	0.013	0.013	0.000	0.000	0.000	0.000
139	B	1393	ILE	0	0.025	0.033	18.731	0.011	0.011	0.000	0.000	0.000	0.000
140	B	1394	VAL	0	0.001	0.003	22.867	0.012	0.012	0.000	0.000	0.000	0.000
141	B	1395	CYS	0	-0.071	-0.034	24.776	0.016	0.016	0.000	0.000	0.000	0.000
142	B	1396	ASN	0	-0.008	-0.009	24.559	0.012	0.012	0.000	0.000	0.000	0.000
143	B	1397	PHE	0	0.034	0.023	20.781	0.010	0.010	0.000	0.000	0.000	0.000
144	B	1398	PHE	0	0.022	0.003	24.568	0.012	0.012	0.000	0.000	0.000	0.000
145	B	1399	TYR	0	-0.016	-0.023	27.989	0.011	0.011	0.000	0.000	0.000	0.000
146	B	1400	GLU	-1	-0.862	-0.901	23.396	-0.093	-0.093	0.000	0.000	0.000	0.000
147	B	1401	THR	0	-0.066	-0.035	25.535	0.008	0.008	0.000	0.000	0.000	0.000
148	B	1402	LEU	0	-0.020	-0.006	27.853	0.007	0.007	0.000	0.000	0.000	0.000
149	B	1403	PRO	0	-0.009	-0.002	31.106	0.001	0.001	0.000	0.000	0.000	0.000
150	B	1404	LYS	1	0.922	0.936	34.819	0.035	0.035	0.000	0.000	0.000	0.000
151	B	1405	GLU	-1	-0.833	-0.898	36.102	-0.040	-0.040	0.000	0.000	0.000	0.000
152	B	1406	HIS	0	-0.080	-0.043	35.366	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	1407	ILE	0	-0.014	0.013	32.047	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	1408	VAL	0	-0.031	-0.004	35.323	0.002	0.002	0.000	0.000	0.000	0.000
155	B	1409	SER	0	0.000	0.010	36.113	-0.003	-0.003	0.000	0.000	0.000	0.000
156	B	1410	GLY	0	0.029	-0.015	35.644	0.003	0.003	0.000	0.000	0.000	0.000
157	B	1411	SER	0	-0.085	-0.047	32.243	-0.004	-0.004	0.000	0.000	0.000	0.000
158	B	1412	ILE	0	0.023	0.018	27.794	-0.004	-0.004	0.000	0.000	0.000	0.000
159	B	1413	VAL	0	-0.008	-0.011	29.464	-0.009	-0.009	0.000	0.000	0.000	0.000
160	B	1414	SER	0	-0.048	-0.041	31.480	-0.006	-0.006	0.000	0.000	0.000	0.000
161	B	1415	ILE	0	0.022	0.037	25.907	-0.002	-0.002	0.000	0.000	0.000	0.000
162	B	1416	PHE	0	0.051	0.022	24.082	-0.004	-0.004	0.000	0.000	0.000	0.000
163	B	1417	ILE	0	-0.017	-0.005	28.295	-0.004	-0.004	0.000	0.000	0.000	0.000
164	B	1418	THR	0	-0.052	-0.042	30.780	0.005	0.005	0.000	0.000	0.000	0.000
165	B	1419	ALA	0	-0.002	0.006	25.791	0.000	0.000	0.000	0.000	0.000	0.000
166	B	1420	GLY	0	-0.006	-0.005	27.850	-0.004	-0.004	0.000	0.000	0.000	0.000
167	B	1421	VAL	0	0.005	0.019	27.466	0.001	0.001	0.000	0.000	0.000	0.000
168	B	1422	SER	0	-0.009	-0.014	29.992	0.008	0.008	0.000	0.000	0.000	0.000
169	B	1423	PHE	0	0.048	-0.003	33.507	-0.002	-0.002	0.000	0.000	0.000	0.000
170	B	1424	ASN	0	-0.003	0.003	36.012	0.000	0.000	0.000	0.000	0.000	0.000
171	B	1425	LYS	1	0.845	0.921	27.538	0.185	0.185	0.000	0.000	0.000	0.000
172	B	1426	MET	0	0.002	0.009	29.391	-0.004	-0.004	0.000	0.000	0.000	0.000
173	B	1427	TYR	0	-0.029	-0.051	32.620	0.002	0.002	0.000	0.000	0.000	0.000
174	B	1428	TYR	0	-0.010	-0.011	34.691	0.004	0.004	0.000	0.000	0.000	0.000
175	B	1429	ILE	0	0.059	0.035	27.884	0.002	0.002	0.000	0.000	0.000	0.000
176	B	1430	LEU	0	-0.009	0.000	31.348	0.001	0.001	0.000	0.000	0.000	0.000
177	B	1431	LYS	1	0.730	0.848	32.863	0.086	0.086	0.000	0.000	0.000	0.000
178	B	1432	GLU	-1	-0.939	-0.969	30.938	-0.131	-0.131	0.000	0.000	0.000	0.000
179	B	1433	LEU	0	-0.027	-0.021	27.459	0.004	0.004	0.000	0.000	0.000	0.000
180	B	1434	ILE	0	-0.073	-0.033	31.610	0.005	0.005	0.000	0.000	0.000	0.000
181	B	1435	GLU	-1	-0.871	-0.932	35.051	-0.078	-0.078	0.000	0.000	0.000	0.000
182	B	1436	THR	0	-0.036	-0.002	30.462	0.001	0.001	0.000	0.000	0.000	0.000
183	B	1437	SER	0	0.002	0.000	31.114	-0.005	-0.005	0.000	0.000	0.000	0.000
184	B	1438	ASP	-1	-0.946	-0.963	33.032	-0.071	-0.071	0.000	0.000	0.000	0.000
185	B	1439	SER	0	-0.055	-0.030	32.973	0.003	0.003	0.000	0.000	0.000	0.000
186	B	1440	ASP	-1	-0.912	-0.967	35.090	-0.057	-0.057	0.000	0.000	0.000	0.000
187	B	1441	ASN	0	-0.029	-0.005	34.268	0.000	0.000	0.000	0.000	0.000	0.000
188	B	1442	SER	0	0.016	0.007	35.476	-0.003	-0.003	0.000	0.000	0.000	0.000
189	B	1443	VAL	0	0.030	0.012	31.952	0.001	0.001	0.000	0.000	0.000	0.000
190	B	1444	PHE	0	0.090	0.037	28.910	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	1445	ASN	0	0.067	0.028	34.185	-0.003	-0.003	0.000	0.000	0.000	0.000
192	B	1446	LYS	1	0.846	0.924	37.336	0.058	0.058	0.000	0.000	0.000	0.000
193	B	1447	GLU	-1	-0.726	-0.853	32.626	-0.088	-0.088	0.000	0.000	0.000	0.000
194	B	1448	MET	0	0.014	0.019	35.897	-0.002	-0.002	0.000	0.000	0.000	0.000
195	B	1449	THR	0	-0.073	-0.058	37.519	0.003	0.003	0.000	0.000	0.000	0.000
196	B	1450	TRP	0	-0.023	0.009	35.636	0.000	0.000	0.000	0.000	0.000	0.000
197	B	1451	LEU	0	0.010	0.010	34.910	0.001	0.001	0.000	0.000	0.000	0.000
198	B	1452	ILE	0	0.031	0.013	38.033	0.001	0.001	0.000	0.000	0.000	0.000
199	B	1453	HIS	0	-0.048	-0.029	41.370	0.002	0.002	0.000	0.000	0.000	0.000
200	B	1454	GLU	-1	-0.859	-0.919	37.794	-0.076	-0.076	0.000	0.000	0.000	0.000
201	B	1455	TRP	0	-0.003	0.000	39.571	-0.001	-0.001	0.000	0.000	0.000	0.000
202	B	1456	TYR	0	0.000	0.002	41.518	0.003	0.003	0.000	0.000	0.000	0.000
203	B	1457	LYS	1	0.866	0.930	41.337	0.069	0.069	0.000	0.000	0.000	0.000
204	B	1458	SER	0	-0.042	-0.027	41.485	0.002	0.002	0.000	0.000	0.000	0.000
205	B	1459	ASP	-1	-0.806	-0.900	42.911	-0.074	-0.074	0.000	0.000	0.000	0.000
206	B	1460	ARG	1	0.794	0.860	44.865	0.056	0.056	0.000	0.000	0.000	0.000
207	B	1461	LYS	1	0.900	0.936	44.582	0.075	0.075	0.000	0.000	0.000	0.000
208	B	1462	PHE	0	0.001	0.017	42.943	0.000	0.000	0.000	0.000	0.000	0.000
209	B	1463	ARG	1	0.859	0.905	46.706	0.060	0.060	0.000	0.000	0.000	0.000
210	B	1464	ASP	-1	-0.864	-0.887	49.948	-0.053	-0.053	0.000	0.000	0.000	0.000
211	B	1465	ILE	0	-0.056	-0.013	46.164	0.001	0.001	0.000	0.000	0.000	0.000
212	B	1466	ILE	0	0.006	0.015	46.815	0.001	0.001	0.000	0.000	0.000	0.000
213	B	1467	SER	0	-0.022	-0.040	50.851	0.001	0.001	0.000	0.000	0.000	0.000
214	B	1468	TYR	0	0.047	0.001	52.099	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	1469	ASN	0	-0.025	-0.031	52.827	0.001	0.001	0.000	0.000	0.000	0.000
216	B	1470	ASP	-1	-0.874	-0.903	51.368	-0.047	-0.047	0.000	0.000	0.000	0.000
217	B	1471	ILE	0	-0.003	0.014	45.378	-0.002	-0.002	0.000	0.000	0.000	0.000
218	B	1472	ILE	0	-0.019	-0.007	48.765	0.000	0.000	0.000	0.000	0.000	0.000
219	B	1473	HIS	0	-0.013	-0.012	51.162	0.001	0.001	0.000	0.000	0.000	0.000
220	B	1474	LEU	0	-0.039	0.006	43.696	0.001	0.001	0.000	0.000	0.000	0.000
221	B	1475	LYS	1	0.921	0.948	46.288	0.040	0.040	0.000	0.000	0.000	0.000
222	B	1476	GLU	-1	-0.807	-0.890	41.803	-0.056	-0.056	0.000	0.000	0.000	0.000
223	B	1477	TYR	0	-0.044	-0.038	39.558	0.002	0.002	0.000	0.000	0.000	0.000
224	B	1478	LYS	1	0.847	0.907	42.136	0.052	0.052	0.000	0.000	0.000	0.000
225	B	1479	ILE	0	0.087	0.044	40.014	0.001	0.001	0.000	0.000	0.000	0.000
226	B	1480	ASP	-1	-0.837	-0.900	43.232	-0.053	-0.053	0.000	0.000	0.000	0.000
227	B	1481	ASN	0	-0.038	-0.033	45.649	0.003	0.003	0.000	0.000	0.000	0.000
228	B	1482	ASP	-1	-0.721	-0.800	42.172	-0.073	-0.073	0.000	0.000	0.000	0.000
229	B	1483	PRO	0	0.015	0.000	45.235	0.001	0.001	0.000	0.000	0.000	0.000
230	B	1484	ILE	0	0.020	0.032	41.584	0.002	0.002	0.000	0.000	0.000	0.000
231	B	1485	GLU	-1	-0.817	-0.902	42.758	-0.070	-0.070	0.000	0.000	0.000	0.000
232	B	1486	LYS	1	0.816	0.891	45.369	0.057	0.057	0.000	0.000	0.000	0.000
233	B	1487	TYR	0	0.038	0.033	47.155	0.003	0.003	0.000	0.000	0.000	0.000
234	B	1488	VAL	0	0.009	0.000	44.072	0.001	0.001	0.000	0.000	0.000	0.000
235	B	1489	LYS	1	0.808	0.893	46.336	0.062	0.062	0.000	0.000	0.000	0.000
236	B	1490	ASN	0	-0.097	-0.049	49.923	0.004	0.004	0.000	0.000	0.000	0.000
237	B	1491	SER	0	-0.023	-0.004	50.495	0.002	0.002	0.000	0.000	0.000	0.000
238	B	1492	GLY	0	0.002	0.019	48.449	-0.001	-0.001	0.000	0.000	0.000	0.000
239	B	1493	ASN	0	0.009	-0.015	42.097	0.003	0.003	0.000	0.000	0.000	0.000
240	B	1494	ASN	0	0.002	0.005	43.540	-0.006	-0.006	0.000	0.000	0.000	0.000
241	B	1495	LEU	0	0.044	0.018	41.020	0.003	0.003	0.000	0.000	0.000	0.000
242	B	1496	GLY	0	-0.031	-0.005	43.900	0.002	0.002	0.000	0.000	0.000	0.000
243	B	1497	ILE	0	-0.009	-0.013	40.145	-0.003	-0.003	0.000	0.000	0.000	0.000
244	B	1498	CYS	0	-0.044	-0.012	34.676	0.002	0.002	0.000	0.000	0.000	0.000
245	B	1499	PHE	0	0.064	0.043	37.775	0.001	0.001	0.000	0.000	0.000	0.000
246	B	1500	TYR	0	0.023	-0.009	32.090	-0.004	-0.004	0.000	0.000	0.000	0.000
247	B	1501	LYS	1	0.868	0.938	34.649	0.097	0.097	0.000	0.000	0.000	0.000
248	B	1502	GLU	-1	-0.950	-0.961	35.924	-0.089	-0.089	0.000	0.000	0.000	0.000

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