FMO DATABASE

FMODB ID: PZ2NN

Calculation Name: 2IOK-B-Xray1

Preferred Name: Estrogen receptor alpha

Target Type: SINGLE PROTEIN

Ligand Name: n-[(1r)-3-(4-hydroxyphenyl)-1-methylpropyl]-2-(2-phenyl-1h-indol-3-yl)acetamide

ligand 3-letter code: IOK

PDB ID: 2IOK

Chain ID: B

ChEMBL ID: CHEMBL206

UniProt ID: P03372

Base Structure: X-ray

Registration Date: 2018-02-16

Reference:

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Homology modeling
Water	No
Procedure	Auto-FMO protocol ver. 1.20180117

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	237
LigandCharge
Software	MIZUHO/ABINIT-MP 3.0

Total energy (hartree)

FMO2-HF: Electronic energy	-3144997.896854
FMO2-HF: Nuclear repulsion	3046448.642922
FMO2-HF: Total energy	-98549.253932
FMO2-MP2: Total energy	-98827.676306

3D Structure

Snapshot

Ligand structure

IOK

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.
-111.259	-101.225	131.672	-54.447	-87.267	0.040

Interactive mode: IFIE and PIEDA for fragment #237(B:1600:IOK)

Summations of interaction energy for fragment #237(B:1600:IOK)

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.
-111.259	-101.225	131.672	-54.447	-87.267	-0.04

Interaction energy analysis for fragmet #237(B:1600:IOK)

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 : -0.083

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

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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].
1	B	1309	SER	1	0.891	0.916	30.498	-0.071	-0.071	0.000	0.000	0.000	0.000
2	B	1310	LEU	0	0.108	0.071	25.230	0.003	0.003	0.000	0.000	0.000	0.000
3	B	1311	THR	0	0.005	-0.002	28.822	0.010	0.010	0.000	0.000	0.000	0.000
4	B	1312	ALA	0	0.049	0.048	26.488	-0.004	-0.004	0.000	0.000	0.000	0.000
5	B	1313	ASP	-1	-0.859	-0.958	25.676	0.091	0.091	0.000	0.000	0.000	0.000
6	B	1314	GLN	0	-0.048	-0.035	26.117	-0.020	-0.020	0.000	0.000	0.000	0.000
7	B	1315	MET	0	-0.023	-0.001	21.931	-0.020	-0.020	0.000	0.000	0.000	0.000
8	B	1316	VAL	0	0.030	0.009	20.914	-0.017	-0.017	0.000	0.000	0.000	0.000
9	B	1317	SER	0	0.026	0.019	20.470	-0.025	-0.025	0.000	0.000	0.000	0.000
10	B	1318	ALA	0	0.044	0.016	21.147	-0.028	-0.028	0.000	0.000	0.000	0.000
11	B	1319	LEU	0	-0.047	-0.029	17.238	-0.028	-0.028	0.000	0.000	0.000	0.000
12	B	1320	LEU	0	-0.043	-0.020	16.587	-0.046	-0.046	0.000	0.000	0.000	0.000
13	B	1321	ASP	-1	-0.961	-0.975	16.999	-0.180	-0.180	0.000	0.000	0.000	0.000
14	B	1322	ALA	0	-0.087	-0.033	16.503	-0.044	-0.044	0.000	0.000	0.000	0.000
15	B	1323	GLU	-1	-0.848	-0.924	11.916	-0.537	-0.537	0.000	0.000	0.000	0.000
16	B	1324	PRO	0	-0.011	0.002	8.858	-0.006	-0.006	0.000	0.000	0.000	0.000
17	B	1325	PRO	0	-0.018	0.006	9.729	0.108	0.108	0.000	0.000	0.000	0.000
18	B	1326	ILE	0	0.002	-0.016	8.996	-0.260	-0.260	0.000	0.000	0.000	0.000
19	B	1327	LEU	0	-0.007	0.006	5.296	0.172	0.172	0.000	0.000	0.000	0.000
20	B	1328	TYR	0	-0.009	-0.022	7.472	0.204	0.204	0.000	0.000	0.000	0.000
21	B	1329	SER	0	-0.009	-0.009	7.626	-0.169	-0.169	0.000	0.000	0.000	0.000
22	B	1330	GLU	-1	-0.826	-0.923	8.554	-0.783	-0.783	0.000	0.000	0.000	0.000
23	B	1331	TYR	0	-0.071	-0.024	10.969	-0.113	-0.113	0.000	0.000	0.000	0.000
24	B	1332	ASP	-1	-0.800	-0.900	13.300	-0.320	-0.320	0.000	0.000	0.000	0.000
25	B	1333	PRO	0	0.015	0.010	16.947	0.044	0.044	0.000	0.000	0.000	0.000
26	B	1334	THR	0	-0.102	-0.064	18.695	0.035	0.035	0.000	0.000	0.000	0.000
27	B	1335	ARG	1	0.778	0.875	19.343	0.347	0.347	0.000	0.000	0.000	0.000
28	B	1336	PRO	0	-0.016	0.010	20.572	0.046	0.046	0.000	0.000	0.000	0.000
29	B	1337	PHE	0	0.033	0.000	12.254	-0.036	-0.036	0.000	0.000	0.000	0.000
30	B	1338	SER	0	-0.037	-0.030	14.932	-0.027	-0.027	0.000	0.000	0.000	0.000
31	B	1339	GLU	-1	-0.832	-0.890	15.911	-0.437	-0.437	0.000	0.000	0.000	0.000
32	B	1340	ALA	0	0.014	0.009	12.784	-0.051	-0.051	0.000	0.000	0.000	0.000
33	B	1341	SER	0	-0.019	-0.008	9.459	-0.098	-0.098	0.000	0.000	0.000	0.000
34	B	1342	MET	0	0.043	0.016	5.074	-0.231	-0.231	0.000	0.000	0.000	0.000
35	B	1343	MET	0	0.056	0.025	2.535	-3.798	-1.387	1.107	-0.870	-2.649	0.006
36	B	1344	GLY	0	0.020	0.021	4.582	-0.713	-0.568	-0.001	-0.010	-0.134	0.000
37	B	1345	LEU	0	0.004	-0.009	7.007	0.109	0.109	0.000	0.000	0.000	0.000
38	B	1346	LEU	0	-0.071	-0.032	2.742	-3.700	0.733	1.605	-1.264	-4.774	0.009
39	B	1347	THR	0	-0.020	-0.020	3.120	-4.430	-1.632	0.149	-1.189	-1.758	-0.010
40	B	1348	ASN	0	0.001	0.022	4.148	0.129	0.326	0.001	-0.012	-0.186	0.000
41	B	1349	LEU	0	0.021	-0.016	2.461	-0.742	-1.851	5.842	-1.274	-3.459	0.014
42	B	1350	ALA	0	0.017	0.023	2.459	-3.326	-0.901	1.106	-1.078	-2.453	0.000
43	B	1351	ASP	-1	-0.873	-0.929	3.715	-2.852	-2.533	0.022	-0.047	-0.295	0.000
44	B	1352	ARG	1	0.864	0.926	6.832	1.164	1.164	0.000	0.000	0.000	0.000
45	B	1353	GLU	-1	-0.828	-0.872	1.307	-36.551	-72.615	71.741	-30.441	-5.236	-0.122
46	B	1354	LEU	0	0.013	0.008	5.081	0.381	0.528	-0.001	-0.003	-0.142	0.000
47	B	1355	VAL	0	0.025	0.026	7.850	0.328	0.328	0.000	0.000	0.000	0.000
48	B	1356	HIS	0	-0.076	-0.058	8.710	0.423	0.423	0.000	0.000	0.000	0.000
49	B	1357	MET	0	0.004	0.012	7.531	0.308	0.308	0.000	0.000	0.000	0.000
50	B	1358	ILE	0	0.074	0.044	10.316	0.224	0.224	0.000	0.000	0.000	0.000
51	B	1359	ASN	0	-0.052	-0.034	13.085	0.202	0.202	0.000	0.000	0.000	0.000
52	B	1360	TRP	0	0.036	0.012	12.061	0.054	0.054	0.000	0.000	0.000	0.000
53	B	1361	ALA	0	0.008	-0.005	13.740	0.112	0.112	0.000	0.000	0.000	0.000
54	B	1362	LYS	1	0.958	0.987	15.481	0.431	0.431	0.000	0.000	0.000	0.000
55	B	1363	ARG	1	0.849	0.931	17.109	0.274	0.274	0.000	0.000	0.000	0.000
56	B	1364	VAL	0	-0.031	-0.005	16.262	0.040	0.040	0.000	0.000	0.000	0.000
57	B	1365	PRO	0	-0.014	-0.018	19.157	0.010	0.010	0.000	0.000	0.000	0.000
58	B	1366	GLY	0	-0.012	-0.003	22.770	0.033	0.033	0.000	0.000	0.000	0.000
59	B	1367	PHE	0	0.021	-0.004	17.051	0.016	0.016	0.000	0.000	0.000	0.000
60	B	1368	VAL	0	0.034	-0.001	21.762	-0.007	-0.007	0.000	0.000	0.000	0.000
61	B	1369	ASP	-1	-0.963	-0.990	23.696	0.014	0.014	0.000	0.000	0.000	0.000
62	B	1370	LEU	0	-0.098	-0.007	21.186	0.013	0.013	0.000	0.000	0.000	0.000
63	B	1371	THR	0	0.000	0.024	24.318	-0.026	-0.026	0.000	0.000	0.000	0.000
64	B	1372	LEU	0	0.041	0.009	20.526	0.015	0.015	0.000	0.000	0.000	0.000
65	B	1373	HIS	0	-0.056	-0.040	20.851	0.023	0.023	0.000	0.000	0.000	0.000
66	B	1374	ASP	-1	-0.836	-0.947	20.509	0.162	0.162	0.000	0.000	0.000	0.000
67	B	1375	GLN	0	-0.107	-0.048	19.044	0.016	0.016	0.000	0.000	0.000	0.000
68	B	1376	VAL	0	0.025	0.005	16.068	-0.013	-0.013	0.000	0.000	0.000	0.000
69	B	1377	HIS	0	0.005	0.032	15.399	0.010	0.010	0.000	0.000	0.000	0.000
70	B	1378	LEU	0	0.028	0.004	15.130	0.107	0.107	0.000	0.000	0.000	0.000
71	B	1379	LEU	0	0.039	0.035	12.251	0.153	0.153	0.000	0.000	0.000	0.000
72	B	1380	GLU	-1	-0.890	-0.947	10.759	0.158	0.158	0.000	0.000	0.000	0.000
73	B	1381	CYS	0	-0.106	-0.053	11.227	0.195	0.195	0.000	0.000	0.000	0.000
74	B	1382	ALA	0	-0.025	-0.013	10.663	0.368	0.368	0.000	0.000	0.000	0.000
75	B	1383	TRP	0	0.026	0.002	2.613	-1.206	0.058	0.299	-0.335	-1.229	0.000
76	B	1384	LEU	0	-0.018	-0.007	2.139	-4.538	-1.723	4.187	-1.624	-5.378	0.007
77	B	1385	GLU	-1	-0.861	-0.966	4.556	2.798	3.008	-0.001	-0.011	-0.199	0.000
78	B	1386	ILE	0	-0.020	-0.009	7.156	-0.233	-0.233	0.000	0.000	0.000	0.000
79	B	1387	LEU	0	-0.003	0.018	2.677	-4.095	-0.767	2.648	-1.420	-4.556	0.006
80	B	1388	MET	0	-0.039	0.002	2.423	-5.841	-4.140	4.081	-1.417	-4.365	0.008
81	B	1389	ILE	0	-0.018	-0.005	3.846	-0.243	-0.112	0.001	0.015	-0.147	0.000
82	B	1390	GLY	0	0.047	0.020	5.221	-0.027	-0.027	0.000	0.000	0.000	0.000
83	B	1391	LEU	0	-0.022	-0.015	2.425	-2.444	-0.158	1.517	-1.034	-2.770	0.008
84	B	1392	VAL	0	-0.035	-0.027	4.453	0.318	0.452	0.000	-0.024	-0.111	0.000
85	B	1393	TRP	0	-0.003	0.012	7.171	0.093	0.093	0.000	0.000	0.000	0.000
86	B	1394	ARG	1	0.798	0.910	2.278	2.971	3.726	0.563	-0.361	-0.958	-0.001
87	B	1395	SER	0	0.002	0.003	7.259	0.178	0.178	0.000	0.000	0.000	0.000
88	B	1396	MET	0	-0.001	0.018	9.898	0.095	0.095	0.000	0.000	0.000	0.000
89	B	1397	GLU	-1	-0.941	-0.966	13.009	0.339	0.339	0.000	0.000	0.000	0.000
90	B	1398	HIS	0	-0.021	-0.004	12.554	-0.007	-0.007	0.000	0.000	0.000	0.000
91	B	1399	PRO	0	-0.002	-0.018	13.000	0.176	0.176	0.000	0.000	0.000	0.000
92	B	1400	GLY	0	-0.026	-0.003	12.558	-0.090	-0.090	0.000	0.000	0.000	0.000
93	B	1401	LYS	1	0.852	0.900	10.515	-0.719	-0.719	0.000	0.000	0.000	0.000
94	B	1402	LEU	0	-0.009	-0.007	3.978	-0.199	-0.006	0.000	-0.015	-0.179	0.000
95	B	1403	LEU	0	0.026	-0.011	7.955	0.091	0.091	0.000	0.000	0.000	0.000
96	B	1404	PHE	0	0.016	0.020	2.790	-5.706	-1.537	1.400	-1.326	-4.243	0.017
97	B	1405	ALA	0	0.071	0.041	5.146	-1.347	-1.220	-0.001	-0.007	-0.119	0.000
98	B	1406	PRO	0	0.025	0.012	7.314	0.185	0.185	0.000	0.000	0.000	0.000
99	B	1407	ASN	0	-0.030	-0.002	10.511	0.006	0.006	0.000	0.000	0.000	0.000
100	B	1408	LEU	0	-0.010	-0.025	6.577	-0.094	-0.094	0.000	0.000	0.000	0.000
101	B	1409	LEU	0	0.022	0.041	8.566	0.413	0.413	0.000	0.000	0.000	0.000
102	B	1410	LEU	0	-0.014	-0.005	6.680	-0.121	-0.121	0.000	0.000	0.000	0.000
103	B	1411	ASP	-1	-0.818	-0.911	9.452	0.861	0.861	0.000	0.000	0.000	0.000
104	B	1412	ARG	1	0.920	0.928	9.279	-1.203	-1.203	0.000	0.000	0.000	0.000
105	B	1413	ASN	0	-0.046	-0.024	9.818	0.037	0.037	0.000	0.000	0.000	0.000
106	B	1414	GLN	0	0.006	0.001	8.824	-0.139	-0.139	0.000	0.000	0.000	0.000
107	B	1415	GLY	0	0.050	0.026	6.419	-0.163	-0.163	0.000	0.000	0.000	0.000
108	B	1416	LYS	1	0.876	0.919	6.718	-0.426	-0.426	0.000	0.000	0.000	0.000
109	B	1417	CYS	0	-0.058	-0.012	8.909	-0.243	-0.243	0.000	0.000	0.000	0.000
110	B	1418	VAL	0	-0.001	0.016	3.313	-1.537	-0.256	0.299	-0.520	-1.061	0.006
111	B	1419	GLU	-1	-0.917	-0.973	3.150	-4.209	-3.287	0.028	-0.321	-0.630	0.001
112	B	1420	GLY	0	0.080	0.041	2.421	-5.805	-3.878	1.602	-1.379	-2.150	-0.019
113	B	1421	MET	0	-0.033	-0.001	2.758	-4.015	0.219	2.559	-1.616	-5.176	0.011
114	B	1422	VAL	0	-0.036	-0.004	3.816	0.696	0.983	0.013	-0.047	-0.253	0.001
115	B	1423	GLU	-1	-0.856	-0.946	6.082	1.701	1.701	0.000	0.000	0.000	0.000
116	B	1424	ILE	0	0.018	0.010	2.426	-5.446	-1.714	2.148	-1.699	-4.180	0.020
117	B	1425	PHE	0	0.020	0.011	3.948	-0.325	0.268	0.004	-0.058	-0.538	0.000
118	B	1426	ASP	-1	-0.783	-0.868	5.159	1.409	1.441	-0.001	-0.001	-0.031	0.000
119	B	1427	MET	0	-0.034	-0.006	6.321	-0.551	-0.551	0.000	0.000	0.000	0.000
120	B	1428	LEU	0	0.072	0.034	2.463	-1.600	-1.049	1.667	-0.320	-1.898	-0.001
121	B	1429	LEU	0	-0.060	-0.032	6.772	-0.756	-0.756	0.000	0.000	0.000	0.000
122	B	1430	ALA	0	-0.043	-0.012	9.274	-0.381	-0.381	0.000	0.000	0.000	0.000
123	B	1431	THR	0	-0.010	-0.017	9.543	-0.296	-0.296	0.000	0.000	0.000	0.000
124	B	1432	SER	0	0.048	0.034	9.958	-0.375	-0.375	0.000	0.000	0.000	0.000
125	B	1433	SER	0	-0.026	-0.018	11.544	-0.260	-0.260	0.000	0.000	0.000	0.000
126	B	1434	ARG	1	0.908	0.956	14.316	-1.068	-1.068	0.000	0.000	0.000	0.000
127	B	1435	PHE	0	0.078	0.002	10.458	-0.142	-0.142	0.000	0.000	0.000	0.000
128	B	1436	ARG	1	0.893	0.947	13.657	-1.030	-1.030	0.000	0.000	0.000	0.000
129	B	1437	MET	0	-0.106	-0.036	16.644	-0.090	-0.090	0.000	0.000	0.000	0.000
130	B	1438	MET	0	-0.069	-0.018	18.521	-0.035	-0.035	0.000	0.000	0.000	0.000
131	B	1439	ASN	0	0.042	0.049	19.064	-0.050	-0.050	0.000	0.000	0.000	0.000
132	B	1440	LEU	0	-0.031	-0.001	13.526	-0.034	-0.034	0.000	0.000	0.000	0.000
133	B	1441	GLN	0	0.020	0.007	16.957	-0.068	-0.068	0.000	0.000	0.000	0.000
134	B	1442	GLY	0	0.065	0.020	15.344	0.017	0.017	0.000	0.000	0.000	0.000
135	B	1443	GLU	-1	-0.901	-0.964	16.155	0.119	0.119	0.000	0.000	0.000	0.000
136	B	1444	GLU	-1	-0.826	-0.931	17.705	0.412	0.412	0.000	0.000	0.000	0.000
137	B	1445	PHE	0	-0.030	-0.007	8.947	0.041	0.041	0.000	0.000	0.000	0.000
138	B	1446	VAL	0	0.031	0.028	13.438	0.016	0.016	0.000	0.000	0.000	0.000
139	B	1447	CYS	0	-0.039	-0.012	15.027	-0.011	-0.011	0.000	0.000	0.000	0.000
140	B	1448	LEU	0	-0.007	-0.003	13.902	0.027	0.027	0.000	0.000	0.000	0.000
141	B	1449	LYS	1	0.904	0.962	9.294	0.672	0.672	0.000	0.000	0.000	0.000
142	B	1450	SER	0	0.027	0.004	12.556	-0.010	-0.010	0.000	0.000	0.000	0.000
143	B	1451	ILE	0	-0.042	-0.026	15.844	0.030	0.030	0.000	0.000	0.000	0.000
144	B	1452	ILE	0	-0.030	-0.022	10.271	0.047	0.047	0.000	0.000	0.000	0.000
145	B	1453	LEU	0	-0.031	0.003	13.755	0.085	0.085	0.000	0.000	0.000	0.000
146	B	1454	LEU	0	0.028	-0.001	15.013	0.018	0.018	0.000	0.000	0.000	0.000
147	B	1455	ASN	0	-0.034	-0.034	16.768	0.083	0.083	0.000	0.000	0.000	0.000
148	B	1456	SER	0	-0.051	-0.010	13.802	0.127	0.127	0.000	0.000	0.000	0.000
149	B	1457	GLY	0	0.074	0.007	15.575	0.108	0.108	0.000	0.000	0.000	0.000
150	B	1458	VAL	0	0.057	0.054	17.841	-0.083	-0.083	0.000	0.000	0.000	0.000
151	B	1459	TYR	0	-0.040	-0.022	20.963	-0.052	-0.052	0.000	0.000	0.000	0.000
152	B	1460	THR	0	-0.116	-0.087	19.359	0.062	0.062	0.000	0.000	0.000	0.000
153	B	1461	PHE	0	0.024	0.038	20.590	-0.004	-0.004	0.000	0.000	0.000	0.000
154	B	1462	LEU	0	0.100	0.052	22.645	-0.015	-0.015	0.000	0.000	0.000	0.000
155	B	1463	SER	0	-0.017	-0.005	25.334	0.008	0.008	0.000	0.000	0.000	0.000
156	B	1464	SER	0	-0.027	-0.011	28.619	0.015	0.015	0.000	0.000	0.000	0.000
157	B	1465	THR	0	-0.022	-0.026	30.663	-0.005	-0.005	0.000	0.000	0.000	0.000
158	B	1466	LEU	0	0.038	0.024	32.919	0.007	0.007	0.000	0.000	0.000	0.000
159	B	1467	LYS	1	1.038	1.013	30.119	-0.057	-0.057	0.000	0.000	0.000	0.000
160	B	1468	SER	0	-0.020	-0.018	27.518	0.009	0.009	0.000	0.000	0.000	0.000
161	B	1469	LEU	0	-0.022	-0.015	28.374	0.024	0.024	0.000	0.000	0.000	0.000
162	B	1470	GLU	-1	-0.877	-0.950	30.902	0.099	0.099	0.000	0.000	0.000	0.000
163	B	1471	GLU	-1	-0.817	-0.895	25.811	0.090	0.090	0.000	0.000	0.000	0.000
164	B	1472	LYS	1	0.846	0.924	24.645	-0.289	-0.289	0.000	0.000	0.000	0.000
165	B	1473	ASP	-1	-0.970	-0.987	27.148	0.183	0.183	0.000	0.000	0.000	0.000
166	B	1474	HIS	0	0.018	0.020	26.402	0.011	0.011	0.000	0.000	0.000	0.000
167	B	1475	ILE	0	0.040	0.014	21.762	0.001	0.001	0.000	0.000	0.000	0.000
168	B	1476	HIS	0	-0.026	-0.013	24.651	0.050	0.050	0.000	0.000	0.000	0.000
169	B	1477	ARG	1	0.954	0.997	26.250	-0.161	-0.161	0.000	0.000	0.000	0.000
170	B	1478	VAL	0	-0.009	0.006	23.066	-0.003	-0.003	0.000	0.000	0.000	0.000
171	B	1479	LEU	0	-0.018	-0.023	19.858	0.003	0.003	0.000	0.000	0.000	0.000
172	B	1480	ASP	-1	-0.908	-0.949	23.254	0.305	0.305	0.000	0.000	0.000	0.000
173	B	1481	LYS	1	0.896	0.959	26.091	-0.147	-0.147	0.000	0.000	0.000	0.000
174	B	1482	ILE	0	-0.034	-0.034	19.672	-0.014	-0.014	0.000	0.000	0.000	0.000
175	B	1483	THR	0	-0.006	0.000	22.939	0.028	0.028	0.000	0.000	0.000	0.000
176	B	1484	ASP	-1	-0.921	-0.963	24.261	0.229	0.229	0.000	0.000	0.000	0.000
177	B	1485	THR	0	-0.034	-0.020	22.808	-0.022	-0.022	0.000	0.000	0.000	0.000
178	B	1486	LEU	0	0.056	0.017	19.290	-0.005	-0.005	0.000	0.000	0.000	0.000
179	B	1487	ILE	0	-0.002	0.009	23.317	-0.002	-0.002	0.000	0.000	0.000	0.000
180	B	1488	HIS	0	-0.021	-0.012	26.680	-0.004	-0.004	0.000	0.000	0.000	0.000
181	B	1489	LEU	0	-0.041	-0.018	21.780	-0.016	-0.016	0.000	0.000	0.000	0.000
182	B	1490	MET	0	-0.041	-0.023	21.937	0.000	0.000	0.000	0.000	0.000	0.000
183	B	1491	ALA	0	-0.025	-0.006	26.439	-0.003	-0.003	0.000	0.000	0.000	0.000
184	B	1492	LYS	1	0.935	0.976	27.798	-0.137	-0.137	0.000	0.000	0.000	0.000
185	B	1493	ALA	0	-0.033	-0.013	26.719	-0.008	-0.008	0.000	0.000	0.000	0.000
186	B	1494	GLY	0	0.005	0.020	28.840	-0.002	-0.002	0.000	0.000	0.000	0.000
187	B	1495	LEU	0	-0.072	-0.027	26.438	0.009	0.009	0.000	0.000	0.000	0.000
188	B	1496	THR	0	0.023	-0.028	30.997	-0.006	-0.006	0.000	0.000	0.000	0.000
189	B	1497	LEU	0	0.070	0.015	31.793	0.017	0.017	0.000	0.000	0.000	0.000
190	B	1498	GLN	0	0.005	0.011	31.451	0.000	0.000	0.000	0.000	0.000	0.000
191	B	1499	GLN	0	0.008	0.013	28.852	0.012	0.012	0.000	0.000	0.000	0.000
192	B	1500	GLN	0	0.022	0.025	27.326	0.033	0.033	0.000	0.000	0.000	0.000
193	B	1501	HIS	0	0.032	0.005	26.397	0.018	0.018	0.000	0.000	0.000	0.000
194	B	1502	GLN	0	0.008	0.008	26.833	0.011	0.011	0.000	0.000	0.000	0.000
195	B	1503	ARG	1	0.732	0.822	20.476	-0.398	-0.398	0.000	0.000	0.000	0.000
196	B	1504	LEU	0	0.065	0.019	21.959	0.055	0.055	0.000	0.000	0.000	0.000
197	B	1505	ALA	0	0.031	0.023	21.645	0.047	0.047	0.000	0.000	0.000	0.000
198	B	1506	GLN	0	0.005	-0.008	20.625	0.106	0.106	0.000	0.000	0.000	0.000
199	B	1507	LEU	0	-0.013	-0.001	17.042	0.113	0.113	0.000	0.000	0.000	0.000
200	B	1508	LEU	0	0.036	0.015	16.788	0.113	0.113	0.000	0.000	0.000	0.000
201	B	1509	LEU	0	-0.046	-0.013	18.495	0.080	0.080	0.000	0.000	0.000	0.000
202	B	1510	ILE	0	-0.063	-0.024	12.962	0.158	0.158	0.000	0.000	0.000	0.000
203	B	1511	LEU	0	0.043	0.026	13.272	0.316	0.316	0.000	0.000	0.000	0.000
204	B	1512	SER	0	0.011	0.010	12.901	0.230	0.230	0.000	0.000	0.000	0.000
205	B	1513	HIS	0	-0.028	-0.012	11.110	0.443	0.443	0.000	0.000	0.000	0.000
206	B	1514	ILE	0	0.051	0.018	7.693	0.671	0.671	0.000	0.000	0.000	0.000
207	B	1515	ARG	1	0.958	1.004	7.967	-0.475	-0.475	0.000	0.000	0.000	0.000
208	B	1516	HIS	0	-0.056	-0.019	8.863	0.477	0.477	0.000	0.000	0.000	0.000
209	B	1517	MET	0	-0.021	-0.025	4.991	0.384	0.503	-0.001	-0.005	-0.113	0.000
210	B	1518	SER	0	0.062	0.045	4.507	3.911	4.194	-0.001	-0.012	-0.271	0.000
211	B	1519	ASN	0	0.028	0.008	5.361	0.342	0.342	0.000	0.000	0.000	0.000
212	B	1520	LYS	1	0.925	0.961	5.394	-3.720	-3.720	0.000	0.000	0.000	0.000
213	B	1521	GLY	0	0.023	-0.006	2.344	-0.651	-0.046	3.930	-2.139	-2.397	0.009
214	B	1522	MET	0	-0.024	-0.020	2.896	-3.505	-5.093	0.615	2.586	-1.613	-0.010
215	B	1523	GLU	-1	-0.972	-0.976	4.815	0.301	0.440	-0.001	-0.005	-0.133	0.000
216	B	1524	HIS	0	0.006	-0.017	2.607	-6.294	-4.034	6.535	-2.328	-6.467	-0.010
217	B	1525	LEU	0	-0.008	0.001	2.538	-6.938	-6.360	15.103	-2.525	-13.156	0.011
218	B	1526	TYR	0	-0.017	-0.009	4.685	-1.369	-1.048	0.001	-0.027	-0.295	0.000
219	B	1527	SER	0	-0.047	0.009	5.142	0.020	0.020	0.000	0.000	0.000	0.000
220	B	1528	MET	0	0.019	-0.001	2.406	-1.137	-0.194	0.907	-0.284	-1.565	-0.001
221	B	1529	LYS	1	0.907	0.948	7.050	0.815	0.815	0.000	0.000	0.000	0.000
222	B	1530	CYS	0	-0.059	-0.017	10.583	0.117	0.117	0.000	0.000	0.000	0.000
223	B	1531	LYS	1	0.914	0.929	8.136	1.508	1.508	0.000	0.000	0.000	0.000
224	B	1532	ASN	0	0.050	0.024	9.428	0.044	0.044	0.000	0.000	0.000	0.000
225	B	1533	VAL	0	-0.035	-0.005	10.645	0.167	0.167	0.000	0.000	0.000	0.000
226	B	1534	VAL	0	-0.019	-0.002	11.193	0.026	0.026	0.000	0.000	0.000	0.000
227	B	1535	PRO	0	0.007	0.015	12.562	0.058	0.058	0.000	0.000	0.000	0.000
228	B	1536	LEU	0	0.027	0.011	8.711	-0.055	-0.055	0.000	0.000	0.000	0.000
229	B	1537	TYR	0	0.023	0.012	12.344	-0.061	-0.061	0.000	0.000	0.000	0.000
230	B	1538	ASP	-1	-0.911	-0.973	15.547	-0.269	-0.269	0.000	0.000	0.000	0.000
231	B	1539	LEU	0	-0.036	-0.003	11.066	-0.041	-0.041	0.000	0.000	0.000	0.000
232	B	1540	LEU	0	-0.025	-0.033	11.414	-0.021	-0.021	0.000	0.000	0.000	0.000
233	B	1541	LEU	0	-0.011	0.000	15.366	0.020	0.020	0.000	0.000	0.000	0.000
234	B	1542	GLU	-1	-0.946	-0.957	17.040	-0.552	-0.552	0.000	0.000	0.000	0.000
235	B	1543	MET	0	-0.114	-0.045	13.713	-0.060	-0.060	0.000	0.000	0.000	0.000
236	B	1544	LEU	-1	-0.992	-0.992	16.478	-0.238	-0.238	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #237(B:1600:IOK)