FMO DATABASE

FMODB ID: 94Q92

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3233374.36268
FMO2-HF: Nuclear repulsion	3132782.854253
FMO2-HF: Total energy	-100591.508427
FMO2-MP2: Total energy	-100886.493912

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.
-6.824	-2.574	2.314	-2.522	-4.043	-0.016

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 : -0.039 / q_NPA : -0.013

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	-0.007	0.006	3.662	-0.155	1.871	-0.015	-0.853	-1.158	0.004
4	B	1258	LEU	0	-0.004	0.000	6.176	-0.250	-0.250	0.000	0.000	0.000	0.000
5	B	1259	ALA	0	0.015	0.011	9.162	0.140	0.140	0.000	0.000	0.000	0.000
6	B	1260	SER	0	0.024	0.005	12.160	-0.075	-0.075	0.000	0.000	0.000	0.000
7	B	1261	ARG	1	0.822	0.867	14.299	0.025	0.025	0.000	0.000	0.000	0.000
8	B	1262	ILE	0	0.033	0.001	18.076	-0.017	-0.017	0.000	0.000	0.000	0.000
9	B	1263	GLN	0	-0.058	-0.039	20.393	-0.016	-0.016	0.000	0.000	0.000	0.000
10	B	1264	ASP	-1	-0.697	-0.785	18.720	-0.016	-0.016	0.000	0.000	0.000	0.000
11	B	1265	ALA	0	-0.005	-0.004	19.696	-0.017	-0.017	0.000	0.000	0.000	0.000
12	B	1266	CYS	0	-0.043	-0.014	20.751	-0.012	-0.012	0.000	0.000	0.000	0.000
13	B	1267	GLU	-1	-0.867	-0.951	20.281	-0.065	-0.065	0.000	0.000	0.000	0.000
14	B	1268	VAL	0	-0.029	-0.008	15.822	-0.021	-0.021	0.000	0.000	0.000	0.000
15	B	1269	ALA	0	0.012	-0.002	18.049	-0.021	-0.021	0.000	0.000	0.000	0.000
16	B	1270	GLY	0	-0.003	0.005	20.649	-0.008	-0.008	0.000	0.000	0.000	0.000
17	B	1271	ILE	0	0.012	0.013	14.397	-0.012	-0.012	0.000	0.000	0.000	0.000
18	B	1272	GLN	0	0.021	0.004	16.107	-0.020	-0.020	0.000	0.000	0.000	0.000
19	B	1273	GLY	0	0.044	0.036	17.927	-0.004	-0.004	0.000	0.000	0.000	0.000
20	B	1274	ASP	-1	-0.939	-0.977	18.378	-0.165	-0.165	0.000	0.000	0.000	0.000
21	B	1275	ILE	0	-0.029	-0.026	13.342	-0.014	-0.014	0.000	0.000	0.000	0.000
22	B	1276	LEU	0	-0.010	0.015	17.206	-0.005	-0.005	0.000	0.000	0.000	0.000
23	B	1277	SER	0	-0.037	-0.020	20.060	0.006	0.006	0.000	0.000	0.000	0.000
24	B	1278	LEU	0	-0.028	-0.013	16.639	0.006	0.006	0.000	0.000	0.000	0.000
25	B	1279	VAL	0	0.048	0.012	16.928	0.004	0.004	0.000	0.000	0.000	0.000
26	B	1280	TYR	0	-0.061	-0.016	19.398	0.014	0.014	0.000	0.000	0.000	0.000
27	B	1281	THR	0	-0.026	-0.014	22.810	0.015	0.015	0.000	0.000	0.000	0.000
28	B	1282	ASP	-1	-0.781	-0.877	17.410	-0.254	-0.254	0.000	0.000	0.000	0.000
29	B	1283	ALA	0	-0.030	-0.026	21.011	0.008	0.008	0.000	0.000	0.000	0.000
30	B	1284	ARG	1	0.822	0.917	14.630	0.315	0.315	0.000	0.000	0.000	0.000
31	B	1285	ILE	0	-0.046	-0.007	17.022	-0.002	-0.002	0.000	0.000	0.000	0.000
32	B	1286	ASP	-1	-0.866	-0.941	20.324	-0.089	-0.089	0.000	0.000	0.000	0.000
33	B	1287	SER	0	-0.033	-0.022	22.821	-0.002	-0.002	0.000	0.000	0.000	0.000
34	B	1288	ALA	0	0.038	0.013	24.786	0.002	0.002	0.000	0.000	0.000	0.000
35	B	1289	ILE	0	0.015	0.007	18.153	0.005	0.005	0.000	0.000	0.000	0.000
36	B	1290	LYS	1	0.853	0.924	20.698	0.139	0.139	0.000	0.000	0.000	0.000
37	B	1291	ASP	-1	-0.902	-0.943	21.970	-0.066	-0.066	0.000	0.000	0.000	0.000
38	B	1292	GLU	-1	-0.918	-0.964	20.498	-0.053	-0.053	0.000	0.000	0.000	0.000
39	B	1293	LEU	0	-0.023	-0.011	16.418	0.003	0.003	0.000	0.000	0.000	0.000
40	B	1294	ILE	0	0.026	0.021	19.179	0.000	0.000	0.000	0.000	0.000	0.000
41	B	1295	LYS	1	0.911	0.966	22.032	0.056	0.056	0.000	0.000	0.000	0.000
42	B	1296	THR	0	-0.064	-0.039	16.725	0.015	0.015	0.000	0.000	0.000	0.000
43	B	1297	LEU	0	-0.091	-0.055	15.673	0.008	0.008	0.000	0.000	0.000	0.000
44	B	1298	ASP	-1	-0.865	-0.935	19.439	-0.082	-0.082	0.000	0.000	0.000	0.000
45	B	1299	GLY	0	-0.097	-0.022	22.317	0.011	0.011	0.000	0.000	0.000	0.000
46	B	1300	LYS	1	0.889	0.939	16.325	-0.007	-0.007	0.000	0.000	0.000	0.000
47	B	1301	ILE	0	-0.031	-0.011	17.271	-0.015	-0.015	0.000	0.000	0.000	0.000
48	B	1302	LEU	0	-0.050	-0.017	12.912	0.033	0.033	0.000	0.000	0.000	0.000
49	B	1303	SER	0	-0.005	0.001	10.513	0.009	0.009	0.000	0.000	0.000	0.000
50	B	1304	THR	0	0.092	0.017	10.894	-0.026	-0.026	0.000	0.000	0.000	0.000
51	B	1305	SER	0	-0.030	-0.015	6.005	-0.196	-0.196	0.000	0.000	0.000	0.000
52	B	1306	GLU	-1	-0.861	-0.932	6.430	-0.239	-0.239	0.000	0.000	0.000	0.000
53	B	1307	LEU	0	0.014	0.010	8.661	-0.170	-0.170	0.000	0.000	0.000	0.000
54	B	1308	PHE	0	-0.009	-0.008	3.383	-0.322	-0.018	0.009	-0.042	-0.271	0.000
55	B	1309	ASN	0	-0.026	-0.046	2.529	-4.149	-2.596	2.313	-1.575	-2.291	-0.020
56	B	1310	ASP	-1	-0.875	-0.932	4.851	-0.519	-0.426	-0.001	-0.003	-0.090	0.000
57	B	1311	PHE	0	-0.040	-0.030	8.099	0.106	0.106	0.000	0.000	0.000	0.000
58	B	1312	ALA	0	-0.022	-0.011	8.411	-0.005	-0.005	0.000	0.000	0.000	0.000
59	B	1313	VAL	0	-0.008	0.002	3.684	-0.237	0.037	0.008	-0.049	-0.233	0.000
60	B	1314	PRO	0	-0.036	-0.008	6.415	0.134	0.134	0.000	0.000	0.000	0.000
61	B	1315	LEU	0	-0.054	-0.020	8.690	0.109	0.109	0.000	0.000	0.000	0.000
62	B	1316	SER	0	-0.016	0.000	10.017	0.084	0.084	0.000	0.000	0.000	0.000
63	B	1317	TYR	0	-0.049	-0.040	11.219	0.079	0.079	0.000	0.000	0.000	0.000
64	B	1318	HIS	0	0.085	0.024	9.993	-0.066	-0.066	0.000	0.000	0.000	0.000
65	B	1319	GLU	-1	-0.851	-0.940	12.452	-0.309	-0.309	0.000	0.000	0.000	0.000
66	B	1320	ILE	0	-0.004	0.001	12.325	0.017	0.017	0.000	0.000	0.000	0.000
67	B	1321	ALA	0	-0.009	0.002	8.635	0.001	0.001	0.000	0.000	0.000	0.000
68	B	1322	LEU	0	0.024	0.014	10.329	0.009	0.009	0.000	0.000	0.000	0.000
69	B	1323	PHE	0	-0.018	-0.010	12.844	0.043	0.043	0.000	0.000	0.000	0.000
70	B	1324	ILE	0	-0.005	-0.009	9.684	0.037	0.037	0.000	0.000	0.000	0.000
71	B	1325	PHE	0	-0.024	-0.012	6.971	0.040	0.040	0.000	0.000	0.000	0.000
72	B	1326	LYS	1	0.914	0.963	11.819	0.179	0.179	0.000	0.000	0.000	0.000
73	B	1327	ILE	0	-0.013	-0.007	15.305	0.032	0.032	0.000	0.000	0.000	0.000
74	B	1328	ALA	0	-0.061	-0.030	12.037	0.035	0.035	0.000	0.000	0.000	0.000
75	B	1329	ASP	-1	-0.894	-0.937	14.001	-0.026	-0.026	0.000	0.000	0.000	0.000
76	B	1330	PHE	0	-0.048	-0.017	8.093	0.017	0.017	0.000	0.000	0.000	0.000
77	B	1331	ARG	1	0.846	0.904	12.906	0.044	0.044	0.000	0.000	0.000	0.000
78	B	1332	ASP	-1	-0.905	-0.944	10.192	-0.269	-0.269	0.000	0.000	0.000	0.000
79	B	1333	HIS	0	0.072	0.023	11.881	-0.057	-0.057	0.000	0.000	0.000	0.000
80	B	1334	GLU	-1	-0.921	-0.953	10.903	-0.242	-0.242	0.000	0.000	0.000	0.000
81	B	1335	VAL	0	-0.043	-0.023	6.452	-0.072	-0.072	0.000	0.000	0.000	0.000
82	B	1336	ILE	0	-0.030	-0.011	8.819	-0.066	-0.066	0.000	0.000	0.000	0.000
83	B	1337	MET	0	-0.014	-0.010	11.711	-0.005	-0.005	0.000	0.000	0.000	0.000
84	B	1338	ALA	0	0.024	0.021	9.181	0.011	0.011	0.000	0.000	0.000	0.000
85	B	1339	LYS	1	0.842	0.935	6.639	0.956	0.956	0.000	0.000	0.000	0.000
86	B	1340	TRP	0	-0.016	-0.030	10.979	0.033	0.033	0.000	0.000	0.000	0.000
87	B	1341	ASP	-1	-0.910	-0.937	13.141	-0.275	-0.275	0.000	0.000	0.000	0.000
88	B	1342	GLU	-1	-0.831	-0.917	8.769	-0.816	-0.816	0.000	0.000	0.000	0.000
89	B	1343	LEU	0	-0.031	-0.006	13.154	0.029	0.029	0.000	0.000	0.000	0.000
90	B	1344	PHE	0	-0.005	-0.002	15.526	0.032	0.032	0.000	0.000	0.000	0.000
91	B	1345	GLN	0	-0.056	-0.045	14.641	0.010	0.010	0.000	0.000	0.000	0.000
92	B	1346	SER	0	-0.053	-0.025	15.337	0.019	0.019	0.000	0.000	0.000	0.000
93	B	1347	LEU	0	0.042	0.014	17.345	0.025	0.025	0.000	0.000	0.000	0.000
94	B	1348	ARG	1	0.863	0.925	19.653	0.201	0.201	0.000	0.000	0.000	0.000
95	B	1349	MET	0	-0.083	-0.033	18.436	0.018	0.018	0.000	0.000	0.000	0.000
96	B	1350	GLU	-1	-0.931	-0.954	21.486	-0.177	-0.177	0.000	0.000	0.000	0.000
97	B	1351	PHE	0	-0.052	-0.022	23.586	0.016	0.016	0.000	0.000	0.000	0.000
98	B	1352	ASN	0	-0.006	-0.005	26.408	0.000	0.000	0.000	0.000	0.000	0.000
99	B	1353	ASN	0	-0.056	-0.022	29.593	0.011	0.011	0.000	0.000	0.000	0.000
100	B	1354	THR	0	-0.045	-0.055	31.554	0.004	0.004	0.000	0.000	0.000	0.000
101	B	1355	GLY	0	0.036	0.022	34.797	0.005	0.005	0.000	0.000	0.000	0.000
102	B	1356	LYS	1	0.917	0.960	36.501	0.076	0.076	0.000	0.000	0.000	0.000
103	B	1357	LYS	1	0.956	0.972	36.537	0.064	0.064	0.000	0.000	0.000	0.000
104	B	1358	GLU	-1	-0.880	-0.953	36.959	-0.069	-0.069	0.000	0.000	0.000	0.000
105	B	1359	ASP	-1	-0.814	-0.877	33.048	-0.091	-0.091	0.000	0.000	0.000	0.000
106	B	1360	SER	0	-0.009	-0.039	32.338	-0.008	-0.008	0.000	0.000	0.000	0.000
107	B	1361	MET	0	-0.047	-0.015	32.280	-0.003	-0.003	0.000	0.000	0.000	0.000
108	B	1362	ASN	0	0.020	0.012	31.924	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	1363	PHE	0	0.036	0.025	24.516	-0.004	-0.004	0.000	0.000	0.000	0.000
110	B	1364	ILE	0	0.021	0.011	28.000	-0.007	-0.007	0.000	0.000	0.000	0.000
111	B	1365	ASN	0	-0.021	-0.018	29.234	-0.003	-0.003	0.000	0.000	0.000	0.000
112	B	1366	LEU	0	-0.018	-0.004	23.885	0.000	0.000	0.000	0.000	0.000	0.000
113	B	1367	LEU	0	0.041	0.029	23.046	-0.009	-0.009	0.000	0.000	0.000	0.000
114	B	1368	SER	0	0.001	-0.020	24.774	-0.006	-0.006	0.000	0.000	0.000	0.000
115	B	1369	ASN	0	-0.045	-0.033	26.362	0.002	0.002	0.000	0.000	0.000	0.000
116	B	1370	VAL	0	0.014	0.020	20.478	0.001	0.001	0.000	0.000	0.000	0.000
117	B	1371	LEU	0	0.039	-0.007	20.731	-0.009	-0.009	0.000	0.000	0.000	0.000
118	B	1372	ILE	0	-0.027	-0.008	22.927	0.004	0.004	0.000	0.000	0.000	0.000
119	B	1373	LYS	1	0.916	0.964	22.309	0.156	0.156	0.000	0.000	0.000	0.000
120	B	1374	ILE	0	-0.006	0.024	17.069	0.006	0.006	0.000	0.000	0.000	0.000
121	B	1375	GLY	0	0.072	0.022	20.689	0.001	0.001	0.000	0.000	0.000	0.000
122	B	1376	LYS	1	0.889	0.935	22.724	0.108	0.108	0.000	0.000	0.000	0.000
123	B	1377	ASN	0	-0.027	-0.008	20.317	0.024	0.024	0.000	0.000	0.000	0.000
124	B	1378	VAL	0	-0.014	-0.006	17.400	0.003	0.003	0.000	0.000	0.000	0.000
125	B	1379	GLN	0	-0.012	-0.002	20.550	0.004	0.004	0.000	0.000	0.000	0.000
126	B	1380	ASP	-1	-0.991	-0.981	23.275	-0.101	-0.101	0.000	0.000	0.000	0.000
127	B	1381	SER	0	-0.006	-0.005	18.915	0.006	0.006	0.000	0.000	0.000	0.000
128	B	1382	GLU	-1	-0.886	-0.964	21.132	-0.093	-0.093	0.000	0.000	0.000	0.000
129	B	1383	PHE	0	-0.001	-0.008	16.694	0.003	0.003	0.000	0.000	0.000	0.000
130	B	1384	ILE	0	0.008	0.008	14.011	-0.025	-0.025	0.000	0.000	0.000	0.000
131	B	1385	PHE	0	-0.015	0.000	17.011	-0.017	-0.017	0.000	0.000	0.000	0.000
132	B	1386	PRO	0	0.066	0.039	18.124	0.020	0.020	0.000	0.000	0.000	0.000
133	B	1387	ILE	0	-0.011	-0.017	21.061	0.000	0.000	0.000	0.000	0.000	0.000
134	B	1388	PHE	0	0.011	0.004	24.254	0.000	0.000	0.000	0.000	0.000	0.000
135	B	1389	GLU	-1	-0.824	-0.934	20.104	-0.125	-0.125	0.000	0.000	0.000	0.000
136	B	1390	LEU	0	-0.012	-0.004	18.399	-0.004	-0.004	0.000	0.000	0.000	0.000
137	B	1391	PHE	0	-0.004	-0.007	21.976	0.001	0.001	0.000	0.000	0.000	0.000
138	B	1392	PRO	0	0.021	-0.001	24.270	0.002	0.002	0.000	0.000	0.000	0.000
139	B	1393	ILE	0	0.033	0.029	18.828	0.002	0.002	0.000	0.000	0.000	0.000
140	B	1394	VAL	0	-0.003	0.009	22.941	-0.001	-0.001	0.000	0.000	0.000	0.000
141	B	1395	CYS	0	-0.067	-0.024	24.790	0.008	0.008	0.000	0.000	0.000	0.000
142	B	1396	ASN	0	0.040	0.007	24.394	0.013	0.013	0.000	0.000	0.000	0.000
143	B	1397	PHE	0	0.025	0.028	21.457	0.003	0.003	0.000	0.000	0.000	0.000
144	B	1398	PHE	0	0.006	-0.015	24.718	0.005	0.005	0.000	0.000	0.000	0.000
145	B	1399	TYR	0	-0.063	-0.042	28.011	0.008	0.008	0.000	0.000	0.000	0.000
146	B	1400	GLU	-1	-0.938	-0.954	23.762	-0.138	-0.138	0.000	0.000	0.000	0.000
147	B	1401	THR	0	-0.081	-0.026	25.745	-0.001	-0.001	0.000	0.000	0.000	0.000
148	B	1402	LEU	0	-0.031	-0.026	27.936	0.005	0.005	0.000	0.000	0.000	0.000
149	B	1403	PRO	0	0.013	0.014	31.418	0.002	0.002	0.000	0.000	0.000	0.000
150	B	1404	LYS	1	1.034	1.008	34.983	0.070	0.070	0.000	0.000	0.000	0.000
151	B	1405	GLU	-1	-0.932	-0.965	36.142	-0.067	-0.067	0.000	0.000	0.000	0.000
152	B	1406	HIS	0	-0.090	-0.030	35.728	-0.001	-0.001	0.000	0.000	0.000	0.000
153	B	1407	ILE	0	-0.016	0.009	32.140	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	1408	VAL	0	-0.039	-0.003	35.621	0.004	0.004	0.000	0.000	0.000	0.000
155	B	1409	SER	0	0.034	0.034	36.111	-0.004	-0.004	0.000	0.000	0.000	0.000
156	B	1410	GLY	0	0.008	-0.025	35.812	0.002	0.002	0.000	0.000	0.000	0.000
157	B	1411	SER	0	-0.091	-0.091	32.648	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	1412	ILE	0	0.008	0.014	28.291	-0.005	-0.005	0.000	0.000	0.000	0.000
159	B	1413	VAL	0	-0.003	-0.008	29.769	-0.004	-0.004	0.000	0.000	0.000	0.000
160	B	1414	SER	0	-0.033	-0.016	31.457	-0.001	-0.001	0.000	0.000	0.000	0.000
161	B	1415	ILE	0	0.031	0.036	26.042	0.000	0.000	0.000	0.000	0.000	0.000
162	B	1416	PHE	0	0.043	0.013	24.203	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	1417	ILE	0	-0.015	0.002	28.533	0.002	0.002	0.000	0.000	0.000	0.000
164	B	1418	THR	0	-0.074	-0.056	30.536	0.006	0.006	0.000	0.000	0.000	0.000
165	B	1419	ALA	0	-0.031	-0.012	25.839	0.001	0.001	0.000	0.000	0.000	0.000
166	B	1420	GLY	0	-0.028	-0.008	27.531	-0.002	-0.002	0.000	0.000	0.000	0.000
167	B	1421	VAL	0	0.002	0.014	27.566	0.004	0.004	0.000	0.000	0.000	0.000
168	B	1422	SER	0	-0.036	-0.014	30.144	0.002	0.002	0.000	0.000	0.000	0.000
169	B	1423	PHE	0	0.080	0.012	33.456	-0.003	-0.003	0.000	0.000	0.000	0.000
170	B	1424	ASN	0	0.027	0.011	35.926	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	1425	LYS	1	0.951	0.984	27.598	0.080	0.080	0.000	0.000	0.000	0.000
172	B	1426	MET	0	0.019	0.018	29.467	-0.003	-0.003	0.000	0.000	0.000	0.000
173	B	1427	TYR	0	-0.027	-0.050	32.423	-0.001	-0.001	0.000	0.000	0.000	0.000
174	B	1428	TYR	0	-0.016	-0.019	34.143	0.002	0.002	0.000	0.000	0.000	0.000
175	B	1429	ILE	0	0.040	0.030	27.603	0.001	0.001	0.000	0.000	0.000	0.000
176	B	1430	LEU	0	0.003	0.004	31.236	-0.001	-0.001	0.000	0.000	0.000	0.000
177	B	1431	LYS	1	0.865	0.933	32.661	0.045	0.045	0.000	0.000	0.000	0.000
178	B	1432	GLU	-1	-0.926	-0.961	30.177	-0.060	-0.060	0.000	0.000	0.000	0.000
179	B	1433	LEU	0	-0.054	-0.027	27.338	0.000	0.000	0.000	0.000	0.000	0.000
180	B	1434	ILE	0	-0.073	-0.037	31.387	0.001	0.001	0.000	0.000	0.000	0.000
181	B	1435	GLU	-1	-0.954	-0.980	34.761	-0.043	-0.043	0.000	0.000	0.000	0.000
182	B	1436	THR	0	-0.027	-0.003	30.166	0.004	0.004	0.000	0.000	0.000	0.000
183	B	1437	SER	0	-0.071	-0.066	31.606	-0.001	-0.001	0.000	0.000	0.000	0.000
184	B	1438	ASP	-1	-0.922	-0.952	33.132	-0.044	-0.044	0.000	0.000	0.000	0.000
185	B	1439	SER	0	-0.080	-0.046	32.032	0.002	0.002	0.000	0.000	0.000	0.000
186	B	1440	ASP	-1	-0.892	-0.951	34.772	-0.056	-0.056	0.000	0.000	0.000	0.000
187	B	1441	ASN	0	0.049	0.070	34.352	-0.002	-0.002	0.000	0.000	0.000	0.000
188	B	1442	SER	0	-0.009	-0.007	35.762	-0.001	-0.001	0.000	0.000	0.000	0.000
189	B	1443	VAL	0	0.034	0.006	32.079	0.001	0.001	0.000	0.000	0.000	0.000
190	B	1444	PHE	0	0.083	0.035	28.948	-0.001	-0.001	0.000	0.000	0.000	0.000
191	B	1445	ASN	0	0.064	0.020	34.235	0.000	0.000	0.000	0.000	0.000	0.000
192	B	1446	LYS	1	0.932	0.975	37.432	0.063	0.063	0.000	0.000	0.000	0.000
193	B	1447	GLU	-1	-0.731	-0.840	32.739	-0.080	-0.080	0.000	0.000	0.000	0.000
194	B	1448	MET	0	0.036	0.034	36.020	0.001	0.001	0.000	0.000	0.000	0.000
195	B	1449	THR	0	-0.071	-0.050	37.557	0.004	0.004	0.000	0.000	0.000	0.000
196	B	1450	TRP	0	-0.015	0.006	36.037	0.001	0.001	0.000	0.000	0.000	0.000
197	B	1451	LEU	0	0.001	0.001	35.276	0.001	0.001	0.000	0.000	0.000	0.000
198	B	1452	ILE	0	0.020	0.002	38.330	0.002	0.002	0.000	0.000	0.000	0.000
199	B	1453	HIS	0	-0.063	-0.036	41.574	0.003	0.003	0.000	0.000	0.000	0.000
200	B	1454	GLU	-1	-0.946	-0.972	38.525	-0.058	-0.058	0.000	0.000	0.000	0.000
201	B	1455	TRP	0	-0.003	-0.012	39.500	0.000	0.000	0.000	0.000	0.000	0.000
202	B	1456	TYR	0	0.015	-0.002	41.803	0.002	0.002	0.000	0.000	0.000	0.000
203	B	1457	LYS	1	0.857	0.931	42.764	0.054	0.054	0.000	0.000	0.000	0.000
204	B	1458	SER	0	-0.037	-0.018	41.920	0.000	0.000	0.000	0.000	0.000	0.000
205	B	1459	ASP	-1	-0.800	-0.896	42.951	-0.040	-0.040	0.000	0.000	0.000	0.000
206	B	1460	ARG	1	0.924	0.960	45.009	0.030	0.030	0.000	0.000	0.000	0.000
207	B	1461	LYS	1	0.940	0.986	45.214	0.033	0.033	0.000	0.000	0.000	0.000
208	B	1462	PHE	0	0.062	0.028	43.245	0.001	0.001	0.000	0.000	0.000	0.000
209	B	1463	ARG	1	0.875	0.935	46.647	0.037	0.037	0.000	0.000	0.000	0.000
210	B	1464	ASP	-1	-1.014	-1.008	49.742	-0.028	-0.028	0.000	0.000	0.000	0.000
211	B	1465	ILE	0	-0.050	-0.021	46.370	0.001	0.001	0.000	0.000	0.000	0.000
212	B	1466	ILE	0	0.000	0.012	47.200	0.001	0.001	0.000	0.000	0.000	0.000
213	B	1467	SER	0	0.010	0.018	51.045	-0.001	-0.001	0.000	0.000	0.000	0.000
214	B	1468	TYR	0	0.052	0.004	52.236	-0.001	-0.001	0.000	0.000	0.000	0.000
215	B	1469	ASN	0	0.004	-0.026	53.165	-0.001	-0.001	0.000	0.000	0.000	0.000
216	B	1470	ASP	-1	-0.957	-0.979	51.642	-0.029	-0.029	0.000	0.000	0.000	0.000
217	B	1471	ILE	0	0.006	0.007	45.984	-0.001	-0.001	0.000	0.000	0.000	0.000
218	B	1472	ILE	0	-0.064	-0.020	48.945	-0.002	-0.002	0.000	0.000	0.000	0.000
219	B	1473	HIS	0	-0.045	-0.009	51.309	-0.001	-0.001	0.000	0.000	0.000	0.000
220	B	1474	LEU	0	-0.007	0.007	43.449	0.000	0.000	0.000	0.000	0.000	0.000
221	B	1475	LYS	1	0.937	0.971	46.756	0.034	0.034	0.000	0.000	0.000	0.000
222	B	1476	GLU	-1	-0.936	-0.977	43.004	-0.051	-0.051	0.000	0.000	0.000	0.000
223	B	1477	TYR	0	-0.076	-0.050	39.434	0.002	0.002	0.000	0.000	0.000	0.000
224	B	1478	LYS	1	0.944	0.979	42.181	0.037	0.037	0.000	0.000	0.000	0.000
225	B	1479	ILE	0	0.070	0.034	39.632	0.001	0.001	0.000	0.000	0.000	0.000
226	B	1480	ASP	-1	-0.921	-0.964	42.946	-0.034	-0.034	0.000	0.000	0.000	0.000
227	B	1481	ASN	0	-0.083	-0.045	45.574	0.002	0.002	0.000	0.000	0.000	0.000
228	B	1482	ASP	-1	-0.731	-0.829	41.969	-0.043	-0.043	0.000	0.000	0.000	0.000
229	B	1483	PRO	0	0.020	0.013	44.661	0.002	0.002	0.000	0.000	0.000	0.000
230	B	1484	ILE	0	0.025	0.007	41.386	0.002	0.002	0.000	0.000	0.000	0.000
231	B	1485	GLU	-1	-0.882	-0.928	43.615	-0.033	-0.033	0.000	0.000	0.000	0.000
232	B	1486	LYS	1	0.905	0.936	45.348	0.030	0.030	0.000	0.000	0.000	0.000
233	B	1487	TYR	0	0.009	0.002	47.196	0.002	0.002	0.000	0.000	0.000	0.000
234	B	1488	VAL	0	0.071	0.027	44.221	0.002	0.002	0.000	0.000	0.000	0.000
235	B	1489	LYS	1	0.769	0.905	46.890	0.031	0.031	0.000	0.000	0.000	0.000
236	B	1490	ASN	0	-0.050	-0.029	49.781	0.002	0.002	0.000	0.000	0.000	0.000
237	B	1491	SER	0	-0.028	-0.007	50.647	0.002	0.002	0.000	0.000	0.000	0.000
238	B	1492	GLY	0	-0.017	0.013	48.591	0.001	0.001	0.000	0.000	0.000	0.000
239	B	1493	ASN	0	0.012	-0.004	42.733	0.000	0.000	0.000	0.000	0.000	0.000
240	B	1494	ASN	0	-0.006	0.000	43.268	-0.003	-0.003	0.000	0.000	0.000	0.000
241	B	1495	LEU	0	0.031	0.007	40.976	0.001	0.001	0.000	0.000	0.000	0.000
242	B	1496	GLY	0	-0.050	-0.015	44.050	-0.001	-0.001	0.000	0.000	0.000	0.000
243	B	1497	ILE	0	-0.035	-0.022	40.265	-0.001	-0.001	0.000	0.000	0.000	0.000
244	B	1498	CYS	0	-0.047	-0.030	35.164	0.000	0.000	0.000	0.000	0.000	0.000
245	B	1499	PHE	0	0.060	0.045	38.016	0.001	0.001	0.000	0.000	0.000	0.000
246	B	1500	TYR	0	0.019	-0.004	32.180	-0.001	-0.001	0.000	0.000	0.000	0.000
247	B	1501	LYS	1	0.956	0.989	34.549	0.077	0.077	0.000	0.000	0.000	0.000
248	B	1502	GLU	-1	-0.975	-0.981	36.226	-0.052	-0.052	0.000	0.000	0.000	0.000

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