FMO DATABASE

FMODB ID: 6Y17Z

Calculation Name: 1B89-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1B89

Chain ID: A

ChEMBL ID:

UniProt ID: P49951

Base Structure: X-ray

Registration Date: 2023-09-24

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	319
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4241205.226915
FMO2-HF: Nuclear repulsion	4110185.223593
FMO2-HF: Total energy	-131020.003322
FMO2-MP2: Total energy	-131403.595222

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(A:1182:ARG)

Summations of interaction energy for fragment #1(A:1182:ARG)

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.
-189.466	-186.446	30.787	-16.37	-17.437	-0.152

Interaction energy analysis for fragmet #1(A:1182:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.835 / q_NPA : 0.890

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	A	1184	ALA	0	-0.020	-0.014	2.339	-0.114	2.391	1.008	-1.206	-2.307	0.002
4	A	1185	GLU	-1	-0.834	-0.928	3.345	-35.661	-35.056	0.005	-0.100	-0.510	0.000
5	A	1186	LEU	0	-0.073	-0.025	3.826	0.698	1.163	0.001	-0.101	-0.364	0.000
6	A	1187	GLU	-1	-0.878	-0.953	6.199	-26.088	-26.088	0.000	0.000	0.000	0.000
7	A	1188	GLU	-1	-0.950	-0.961	8.042	-17.814	-17.814	0.000	0.000	0.000	0.000
8	A	1189	PHE	0	0.056	-0.002	9.012	1.998	1.998	0.000	0.000	0.000	0.000
9	A	1190	ILE	0	-0.095	-0.041	10.118	1.569	1.569	0.000	0.000	0.000	0.000
10	A	1191	ASN	0	-0.076	-0.014	11.906	1.558	1.558	0.000	0.000	0.000	0.000
11	A	1192	GLY	0	0.000	0.001	13.835	1.348	1.348	0.000	0.000	0.000	0.000
12	A	1193	PRO	0	-0.045	-0.010	15.451	-0.794	-0.794	0.000	0.000	0.000	0.000
13	A	1210	MET	0	-0.011	-0.011	7.683	0.678	0.678	0.000	0.000	0.000	0.000
14	A	1211	TYR	0	0.071	0.014	5.101	2.747	2.747	0.000	0.000	0.000	0.000
15	A	1212	ASP	-1	-0.734	-0.869	1.802	-130.540	-135.635	27.462	-12.436	-9.930	-0.140
16	A	1213	ALA	0	-0.034	0.000	2.790	-12.889	-10.834	0.510	-1.172	-1.393	-0.015
17	A	1214	ALA	0	0.055	0.019	5.097	2.243	2.260	-0.001	-0.001	-0.016	0.000
18	A	1215	LYS	1	0.911	0.996	2.120	67.018	67.979	1.736	-0.901	-1.796	0.002
19	A	1216	LEU	0	-0.035	-0.037	3.169	1.536	2.470	0.067	-0.235	-0.766	0.000
20	A	1217	LEU	0	0.029	0.036	6.357	4.450	4.450	0.000	0.000	0.000	0.000
21	A	1218	TYR	0	0.002	-0.018	9.422	3.800	3.800	0.000	0.000	0.000	0.000
22	A	1219	ASN	0	-0.039	-0.007	8.687	2.714	2.714	0.000	0.000	0.000	0.000
23	A	1220	ASN	0	0.031	0.013	10.625	-0.067	-0.067	0.000	0.000	0.000	0.000
24	A	1221	VAL	0	-0.048	-0.015	12.605	1.647	1.647	0.000	0.000	0.000	0.000
25	A	1222	SER	0	-0.010	0.001	13.761	1.448	1.448	0.000	0.000	0.000	0.000
26	A	1223	ASN	0	-0.007	0.000	14.235	0.662	0.662	0.000	0.000	0.000	0.000
27	A	1224	PHE	0	0.045	-0.009	13.995	-0.840	-0.840	0.000	0.000	0.000	0.000
28	A	1225	GLY	0	-0.008	0.005	14.860	-0.304	-0.304	0.000	0.000	0.000	0.000
29	A	1226	ARG	1	0.935	0.955	13.131	18.481	18.481	0.000	0.000	0.000	0.000
30	A	1227	LEU	0	0.005	0.027	8.740	-1.079	-1.079	0.000	0.000	0.000	0.000
31	A	1228	ALA	0	-0.001	-0.003	10.086	-2.115	-2.115	0.000	0.000	0.000	0.000
32	A	1229	SER	0	-0.012	0.015	12.345	-1.069	-1.069	0.000	0.000	0.000	0.000
33	A	1230	THR	0	-0.029	-0.043	8.339	-1.385	-1.385	0.000	0.000	0.000	0.000
34	A	1231	LEU	0	0.036	0.021	6.772	-1.878	-1.878	0.000	0.000	0.000	0.000
35	A	1232	VAL	0	0.041	0.033	8.896	-0.743	-0.743	0.000	0.000	0.000	0.000
36	A	1233	HIS	0	-0.108	-0.030	9.930	1.485	1.485	0.000	0.000	0.000	0.000
37	A	1234	LEU	0	-0.052	-0.029	3.750	-0.844	-0.427	0.000	-0.188	-0.230	-0.001
38	A	1235	GLY	0	-0.003	-0.003	7.481	-1.947	-1.947	0.000	0.000	0.000	0.000
39	A	1236	GLU	-1	-0.926	-0.960	4.246	-51.958	-51.802	-0.001	-0.030	-0.125	0.000
40	A	1237	TYR	0	0.048	-0.005	8.976	0.828	0.828	0.000	0.000	0.000	0.000
41	A	1238	GLN	0	0.034	0.007	12.695	0.020	0.020	0.000	0.000	0.000	0.000
42	A	1239	ALA	0	0.040	0.031	9.924	0.943	0.943	0.000	0.000	0.000	0.000
43	A	1240	ALA	0	0.004	0.002	11.666	0.713	0.713	0.000	0.000	0.000	0.000
44	A	1241	VAL	0	-0.016	-0.015	12.770	1.368	1.368	0.000	0.000	0.000	0.000
45	A	1242	ASP	-1	-0.917	-0.966	14.089	-18.424	-18.424	0.000	0.000	0.000	0.000
46	A	1243	GLY	0	-0.041	-0.029	13.808	0.832	0.832	0.000	0.000	0.000	0.000
47	A	1244	ALA	0	0.055	0.017	14.687	0.846	0.846	0.000	0.000	0.000	0.000
48	A	1245	ARG	1	0.937	0.980	17.676	16.061	16.061	0.000	0.000	0.000	0.000
49	A	1246	LYS	1	0.873	0.943	15.297	19.596	19.596	0.000	0.000	0.000	0.000
50	A	1247	ALA	0	-0.029	-0.022	17.383	0.541	0.541	0.000	0.000	0.000	0.000
51	A	1248	ASN	0	-0.050	-0.014	19.266	0.666	0.666	0.000	0.000	0.000	0.000
52	A	1249	SER	0	0.020	0.019	21.546	0.821	0.821	0.000	0.000	0.000	0.000
53	A	1250	THR	0	0.079	0.025	22.830	-0.442	-0.442	0.000	0.000	0.000	0.000
54	A	1251	ARG	1	0.970	0.982	22.857	12.430	12.430	0.000	0.000	0.000	0.000
55	A	1252	THR	0	0.015	0.008	18.085	-0.095	-0.095	0.000	0.000	0.000	0.000
56	A	1253	TRP	0	0.064	0.008	19.692	-0.886	-0.886	0.000	0.000	0.000	0.000
57	A	1254	LYS	1	0.841	0.938	21.554	11.135	11.135	0.000	0.000	0.000	0.000
58	A	1255	GLU	-1	-0.947	-0.955	17.778	-16.621	-16.621	0.000	0.000	0.000	0.000
59	A	1256	VAL	0	0.012	-0.010	16.052	-0.364	-0.364	0.000	0.000	0.000	0.000
60	A	1257	CYS	0	-0.062	-0.027	18.022	-0.066	-0.066	0.000	0.000	0.000	0.000
61	A	1258	PHE	0	0.014	-0.001	21.011	0.151	0.151	0.000	0.000	0.000	0.000
62	A	1259	ALA	0	0.057	0.041	16.508	0.034	0.034	0.000	0.000	0.000	0.000
63	A	1260	CYS	0	-0.088	-0.050	17.266	-0.423	-0.423	0.000	0.000	0.000	0.000
64	A	1261	VAL	0	0.012	0.016	18.214	0.232	0.232	0.000	0.000	0.000	0.000
65	A	1262	ASP	-1	-0.834	-0.890	19.119	-14.184	-14.184	0.000	0.000	0.000	0.000
66	A	1263	GLY	0	-0.078	-0.045	17.215	0.113	0.113	0.000	0.000	0.000	0.000
67	A	1264	LYS	1	0.828	0.897	18.176	14.087	14.087	0.000	0.000	0.000	0.000
68	A	1265	GLU	-1	-0.925	-0.938	16.287	-17.224	-17.224	0.000	0.000	0.000	0.000
69	A	1266	PHE	0	0.079	0.011	19.709	0.082	0.082	0.000	0.000	0.000	0.000
70	A	1267	ARG	1	0.950	0.972	22.372	12.539	12.539	0.000	0.000	0.000	0.000
71	A	1268	LEU	0	0.014	0.005	16.331	0.207	0.207	0.000	0.000	0.000	0.000
72	A	1269	ALA	0	0.063	0.023	20.523	0.214	0.214	0.000	0.000	0.000	0.000
73	A	1270	GLN	0	0.044	0.032	21.898	0.502	0.502	0.000	0.000	0.000	0.000
74	A	1271	MET	0	-0.041	-0.012	21.683	0.152	0.152	0.000	0.000	0.000	0.000
75	A	1272	CYS	0	-0.113	-0.030	20.236	-0.231	-0.231	0.000	0.000	0.000	0.000
76	A	1273	GLY	0	0.074	0.030	22.391	-0.133	-0.133	0.000	0.000	0.000	0.000
77	A	1274	LEU	0	-0.045	-0.034	25.574	0.463	0.463	0.000	0.000	0.000	0.000
78	A	1275	HIS	0	-0.053	-0.019	23.529	0.539	0.539	0.000	0.000	0.000	0.000
79	A	1276	ILE	0	-0.026	-0.008	24.342	0.103	0.103	0.000	0.000	0.000	0.000
80	A	1277	VAL	0	0.064	0.034	28.398	0.326	0.326	0.000	0.000	0.000	0.000
81	A	1278	VAL	0	-0.015	-0.011	30.745	0.329	0.329	0.000	0.000	0.000	0.000
82	A	1279	HIS	0	-0.063	-0.024	28.469	0.387	0.387	0.000	0.000	0.000	0.000
83	A	1280	ALA	0	0.040	0.030	33.084	-0.096	-0.096	0.000	0.000	0.000	0.000
84	A	1281	ASP	-1	-0.913	-0.963	34.049	-8.671	-8.671	0.000	0.000	0.000	0.000
85	A	1282	GLU	-1	-0.911	-0.979	29.213	-10.751	-10.751	0.000	0.000	0.000	0.000
86	A	1283	LEU	0	-0.085	-0.031	31.705	-0.158	-0.158	0.000	0.000	0.000	0.000
87	A	1284	GLU	-1	-0.892	-0.948	33.103	-8.527	-8.527	0.000	0.000	0.000	0.000
88	A	1285	GLU	-1	-0.854	-0.926	27.992	-11.132	-11.132	0.000	0.000	0.000	0.000
89	A	1286	LEU	0	-0.014	-0.010	27.101	-0.278	-0.278	0.000	0.000	0.000	0.000
90	A	1287	ILE	0	0.008	-0.006	29.592	-0.189	-0.189	0.000	0.000	0.000	0.000
91	A	1288	ASN	0	-0.016	-0.038	32.267	0.050	0.050	0.000	0.000	0.000	0.000
92	A	1289	TYR	0	-0.031	-0.004	22.910	0.058	0.058	0.000	0.000	0.000	0.000
93	A	1290	TYR	0	0.011	-0.026	25.321	-0.193	-0.193	0.000	0.000	0.000	0.000
94	A	1291	GLN	0	-0.046	-0.015	29.414	0.304	0.304	0.000	0.000	0.000	0.000
95	A	1292	ASP	-1	-0.861	-0.914	30.891	-9.516	-9.516	0.000	0.000	0.000	0.000
96	A	1293	ARG	1	0.792	0.921	25.526	11.470	11.470	0.000	0.000	0.000	0.000
97	A	1294	GLY	0	0.014	-0.016	29.099	-0.130	-0.130	0.000	0.000	0.000	0.000
98	A	1295	TYR	0	-0.037	0.003	25.516	-0.043	-0.043	0.000	0.000	0.000	0.000
99	A	1296	PHE	0	0.038	-0.009	30.323	-0.060	-0.060	0.000	0.000	0.000	0.000
100	A	1297	GLU	-1	-0.849	-0.932	32.496	-8.706	-8.706	0.000	0.000	0.000	0.000
101	A	1298	GLU	-1	-0.841	-0.902	27.642	-10.596	-10.596	0.000	0.000	0.000	0.000
102	A	1299	LEU	0	-0.035	0.001	30.281	0.007	0.007	0.000	0.000	0.000	0.000
103	A	1300	ILE	0	0.006	-0.026	31.350	0.136	0.136	0.000	0.000	0.000	0.000
104	A	1301	THR	0	-0.036	-0.030	30.892	0.221	0.221	0.000	0.000	0.000	0.000
105	A	1302	MET	0	-0.074	-0.027	26.720	0.008	0.008	0.000	0.000	0.000	0.000
106	A	1303	LEU	0	0.003	-0.015	30.779	0.061	0.061	0.000	0.000	0.000	0.000
107	A	1304	GLU	-1	-0.851	-0.865	34.020	-8.176	-8.176	0.000	0.000	0.000	0.000
108	A	1305	ALA	0	-0.022	-0.003	31.515	0.153	0.153	0.000	0.000	0.000	0.000
109	A	1306	ALA	0	-0.002	-0.011	32.609	0.112	0.112	0.000	0.000	0.000	0.000
110	A	1307	LEU	0	-0.017	-0.008	33.688	0.116	0.116	0.000	0.000	0.000	0.000
111	A	1308	GLY	0	-0.024	-0.003	36.115	0.189	0.189	0.000	0.000	0.000	0.000
112	A	1309	LEU	0	-0.075	-0.033	31.216	0.021	0.021	0.000	0.000	0.000	0.000
113	A	1310	GLU	-1	-0.882	-0.948	35.076	-8.250	-8.250	0.000	0.000	0.000	0.000
114	A	1311	ARG	1	0.861	0.939	30.724	9.924	9.924	0.000	0.000	0.000	0.000
115	A	1312	ALA	0	0.031	0.030	36.419	-0.098	-0.098	0.000	0.000	0.000	0.000
116	A	1313	HIS	0	0.024	-0.021	35.540	0.532	0.532	0.000	0.000	0.000	0.000
117	A	1314	MET	0	0.011	0.003	39.804	-0.025	-0.025	0.000	0.000	0.000	0.000
118	A	1315	GLY	0	0.011	0.006	39.491	0.093	0.093	0.000	0.000	0.000	0.000
119	A	1316	MET	0	-0.009	0.013	35.362	-0.130	-0.130	0.000	0.000	0.000	0.000
120	A	1317	PHE	0	0.058	0.026	38.186	-0.014	-0.014	0.000	0.000	0.000	0.000
121	A	1318	THR	0	-0.022	-0.007	41.341	0.192	0.192	0.000	0.000	0.000	0.000
122	A	1319	GLU	-1	-0.797	-0.910	37.934	-7.789	-7.789	0.000	0.000	0.000	0.000
123	A	1320	LEU	0	-0.003	0.031	37.264	-0.058	-0.058	0.000	0.000	0.000	0.000
124	A	1321	ALA	0	0.002	0.008	39.607	0.068	0.068	0.000	0.000	0.000	0.000
125	A	1322	ILE	0	0.029	0.005	41.586	0.073	0.073	0.000	0.000	0.000	0.000
126	A	1323	LEU	0	-0.017	0.003	35.935	0.082	0.082	0.000	0.000	0.000	0.000
127	A	1324	TYR	0	-0.002	-0.082	38.933	0.145	0.145	0.000	0.000	0.000	0.000
128	A	1325	SER	0	-0.032	-0.019	42.071	0.131	0.131	0.000	0.000	0.000	0.000
129	A	1326	LYS	1	0.913	0.964	40.234	7.795	7.795	0.000	0.000	0.000	0.000
130	A	1327	PHE	0	-0.027	-0.017	38.963	-0.129	-0.129	0.000	0.000	0.000	0.000
131	A	1328	LYS	1	0.761	0.889	37.541	8.180	8.180	0.000	0.000	0.000	0.000
132	A	1329	PRO	0	0.093	0.048	42.726	0.036	0.036	0.000	0.000	0.000	0.000
133	A	1330	GLN	0	0.001	-0.006	44.529	0.070	0.070	0.000	0.000	0.000	0.000
134	A	1331	LYS	1	0.947	0.982	39.550	7.929	7.929	0.000	0.000	0.000	0.000
135	A	1332	MET	0	-0.041	0.010	45.007	-0.013	-0.013	0.000	0.000	0.000	0.000
136	A	1333	ARG	1	0.886	0.948	46.301	5.998	5.998	0.000	0.000	0.000	0.000
137	A	1334	GLU	-1	-0.921	-0.972	46.453	-6.852	-6.852	0.000	0.000	0.000	0.000
138	A	1335	HIS	0	0.020	0.022	41.833	-0.038	-0.038	0.000	0.000	0.000	0.000
139	A	1336	LEU	0	-0.021	-0.014	45.915	0.007	0.007	0.000	0.000	0.000	0.000
140	A	1337	GLU	-1	-0.892	-0.952	48.738	-5.892	-5.892	0.000	0.000	0.000	0.000
141	A	1338	LEU	0	-0.026	-0.004	45.602	0.085	0.085	0.000	0.000	0.000	0.000
142	A	1339	PHE	0	-0.034	-0.036	42.517	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	1340	TRP	0	0.038	0.010	46.878	-0.041	-0.041	0.000	0.000	0.000	0.000
144	A	1341	SER	0	0.002	0.001	49.582	-0.010	-0.010	0.000	0.000	0.000	0.000
145	A	1342	ARG	1	0.846	0.936	41.717	7.352	7.352	0.000	0.000	0.000	0.000
146	A	1343	VAL	0	0.025	0.007	44.709	-0.216	-0.216	0.000	0.000	0.000	0.000
147	A	1344	ASN	0	-0.001	0.008	45.859	0.271	0.271	0.000	0.000	0.000	0.000
148	A	1345	ILE	0	0.080	0.021	47.691	-0.053	-0.053	0.000	0.000	0.000	0.000
149	A	1346	PRO	0	0.026	0.018	50.602	-0.008	-0.008	0.000	0.000	0.000	0.000
150	A	1347	LYS	1	0.835	0.909	41.797	7.553	7.553	0.000	0.000	0.000	0.000
151	A	1348	VAL	0	0.043	0.009	45.935	-0.043	-0.043	0.000	0.000	0.000	0.000
152	A	1349	LEU	0	0.023	0.028	48.092	0.007	0.007	0.000	0.000	0.000	0.000
153	A	1350	ARG	1	0.898	0.966	49.726	6.090	6.090	0.000	0.000	0.000	0.000
154	A	1351	ALA	0	0.012	-0.007	46.245	-0.022	-0.022	0.000	0.000	0.000	0.000
155	A	1352	ALA	0	0.041	0.015	48.254	-0.059	-0.059	0.000	0.000	0.000	0.000
156	A	1353	GLU	-1	-0.993	-1.002	50.537	-5.619	-5.619	0.000	0.000	0.000	0.000
157	A	1354	GLN	0	-0.066	-0.049	48.618	0.111	0.111	0.000	0.000	0.000	0.000
158	A	1355	ALA	0	0.008	0.020	47.964	-0.024	-0.024	0.000	0.000	0.000	0.000
159	A	1356	HIS	0	-0.057	-0.030	49.922	0.013	0.013	0.000	0.000	0.000	0.000
160	A	1357	LEU	0	0.020	0.021	48.187	0.016	0.016	0.000	0.000	0.000	0.000
161	A	1358	TRP	0	-0.009	-0.008	52.854	0.040	0.040	0.000	0.000	0.000	0.000
162	A	1359	ALA	0	0.041	0.022	55.039	0.070	0.070	0.000	0.000	0.000	0.000
163	A	1360	GLU	-1	-0.843	-0.942	50.526	-6.090	-6.090	0.000	0.000	0.000	0.000
164	A	1361	LEU	0	0.001	0.001	53.823	0.020	0.020	0.000	0.000	0.000	0.000
165	A	1362	VAL	0	-0.025	-0.003	55.184	0.054	0.054	0.000	0.000	0.000	0.000
166	A	1363	PHE	0	-0.021	0.000	52.357	0.063	0.063	0.000	0.000	0.000	0.000
167	A	1364	LEU	0	0.029	0.007	50.460	0.023	0.023	0.000	0.000	0.000	0.000
168	A	1365	TYR	0	-0.025	-0.009	54.992	0.045	0.045	0.000	0.000	0.000	0.000
169	A	1366	ASP	-1	-0.948	-0.966	58.056	-5.208	-5.208	0.000	0.000	0.000	0.000
170	A	1367	LYS	1	0.926	0.980	54.831	5.709	5.709	0.000	0.000	0.000	0.000
171	A	1368	TYR	0	-0.126	-0.064	55.679	-0.024	-0.024	0.000	0.000	0.000	0.000
172	A	1369	GLU	-1	-0.937	-0.977	57.253	-5.143	-5.143	0.000	0.000	0.000	0.000
173	A	1370	GLU	-1	-0.919	-0.954	58.111	-5.455	-5.455	0.000	0.000	0.000	0.000
174	A	1371	TYR	0	0.077	-0.005	61.504	0.027	0.027	0.000	0.000	0.000	0.000
175	A	1372	ASP	-1	-0.775	-0.882	64.211	-4.734	-4.734	0.000	0.000	0.000	0.000
176	A	1373	ASN	0	-0.005	-0.008	60.733	0.049	0.049	0.000	0.000	0.000	0.000
177	A	1374	ALA	0	0.044	0.037	61.234	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	1375	ILE	0	0.019	0.006	62.187	0.008	0.008	0.000	0.000	0.000	0.000
179	A	1376	ILE	0	-0.029	-0.020	64.087	0.027	0.027	0.000	0.000	0.000	0.000
180	A	1377	THR	0	-0.014	-0.010	59.222	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	1378	MET	0	-0.085	-0.033	62.405	0.001	0.001	0.000	0.000	0.000	0.000
182	A	1379	MET	0	-0.051	-0.019	64.001	0.037	0.037	0.000	0.000	0.000	0.000
183	A	1380	ASN	0	-0.010	0.001	63.383	0.117	0.117	0.000	0.000	0.000	0.000
184	A	1381	HIS	1	0.863	0.942	60.090	5.316	5.316	0.000	0.000	0.000	0.000
185	A	1382	PRO	0	0.015	-0.007	62.045	-0.059	-0.059	0.000	0.000	0.000	0.000
186	A	1383	THR	0	-0.007	-0.002	60.841	0.019	0.019	0.000	0.000	0.000	0.000
187	A	1384	ASP	-1	-0.925	-0.957	57.143	-5.538	-5.538	0.000	0.000	0.000	0.000
188	A	1385	ALA	0	-0.002	0.000	59.682	-0.007	-0.007	0.000	0.000	0.000	0.000
189	A	1386	TRP	0	-0.038	0.009	60.549	0.011	0.011	0.000	0.000	0.000	0.000
190	A	1387	LYS	1	0.962	0.980	59.995	5.271	5.271	0.000	0.000	0.000	0.000
191	A	1388	GLU	-1	-0.906	-0.970	65.079	-4.496	-4.496	0.000	0.000	0.000	0.000
192	A	1389	GLY	0	-0.009	-0.012	67.727	0.042	0.042	0.000	0.000	0.000	0.000
193	A	1390	GLN	0	0.117	0.044	60.823	0.005	0.005	0.000	0.000	0.000	0.000
194	A	1391	PHE	0	0.005	-0.001	65.915	0.007	0.007	0.000	0.000	0.000	0.000
195	A	1392	LYS	1	0.934	0.951	67.907	4.454	4.454	0.000	0.000	0.000	0.000
196	A	1393	ASP	-1	-0.903	-0.929	66.924	-4.678	-4.678	0.000	0.000	0.000	0.000
197	A	1394	ILE	0	-0.071	-0.040	62.876	0.014	0.014	0.000	0.000	0.000	0.000
198	A	1395	ILE	0	0.002	-0.012	67.143	0.031	0.031	0.000	0.000	0.000	0.000
199	A	1396	THR	0	-0.005	0.000	70.126	0.058	0.058	0.000	0.000	0.000	0.000
200	A	1397	LYS	1	0.885	0.945	66.008	4.892	4.892	0.000	0.000	0.000	0.000
201	A	1398	VAL	0	-0.028	0.019	68.561	-0.014	-0.014	0.000	0.000	0.000	0.000
202	A	1399	ALA	0	0.013	0.008	69.065	0.073	0.073	0.000	0.000	0.000	0.000
203	A	1400	ASN	0	-0.004	-0.017	70.355	0.145	0.145	0.000	0.000	0.000	0.000
204	A	1401	VAL	0	0.050	0.014	72.276	-0.012	-0.012	0.000	0.000	0.000	0.000
205	A	1402	GLU	-1	-0.814	-0.884	74.518	-4.125	-4.125	0.000	0.000	0.000	0.000
206	A	1403	LEU	0	-0.009	-0.023	68.494	0.020	0.020	0.000	0.000	0.000	0.000
207	A	1404	TYR	0	0.036	0.020	72.972	-0.021	-0.021	0.000	0.000	0.000	0.000
208	A	1405	TYR	0	0.030	0.027	75.510	0.031	0.031	0.000	0.000	0.000	0.000
209	A	1406	ARG	1	0.938	0.978	67.938	4.661	4.661	0.000	0.000	0.000	0.000
210	A	1407	ALA	0	0.027	0.008	72.465	-0.033	-0.033	0.000	0.000	0.000	0.000
211	A	1408	ILE	0	-0.039	-0.020	73.767	0.006	0.006	0.000	0.000	0.000	0.000
212	A	1409	GLN	0	-0.002	0.001	76.157	0.068	0.068	0.000	0.000	0.000	0.000
213	A	1410	PHE	0	0.023	0.015	68.824	0.005	0.005	0.000	0.000	0.000	0.000
214	A	1411	TYR	0	0.021	-0.020	70.492	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	1412	LEU	0	-0.048	-0.014	74.989	0.026	0.026	0.000	0.000	0.000	0.000
216	A	1413	GLU	-1	-0.951	-0.966	75.824	-4.230	-4.230	0.000	0.000	0.000	0.000
217	A	1414	PHE	0	-0.026	-0.009	72.464	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	1415	LYS	1	0.822	0.914	69.201	4.552	4.552	0.000	0.000	0.000	0.000
219	A	1416	PRO	0	0.081	0.030	75.043	0.012	0.012	0.000	0.000	0.000	0.000
220	A	1417	LEU	0	-0.004	-0.012	77.360	0.029	0.029	0.000	0.000	0.000	0.000
221	A	1418	LEU	0	0.016	0.019	72.383	0.008	0.008	0.000	0.000	0.000	0.000
222	A	1419	LEU	0	-0.001	0.002	76.468	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	1420	ASN	0	0.020	-0.017	78.452	0.043	0.043	0.000	0.000	0.000	0.000
224	A	1421	ASP	-1	-0.881	-0.939	76.862	-4.111	-4.111	0.000	0.000	0.000	0.000
225	A	1422	LEU	0	-0.030	-0.002	73.581	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	1423	LEU	0	0.018	-0.007	76.522	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	1424	MET	0	-0.055	-0.024	79.355	0.031	0.031	0.000	0.000	0.000	0.000
228	A	1425	VAL	0	-0.002	-0.003	74.194	0.019	0.019	0.000	0.000	0.000	0.000
229	A	1426	LEU	0	-0.061	-0.020	74.795	-0.013	-0.013	0.000	0.000	0.000	0.000
230	A	1427	SER	0	0.016	-0.010	78.000	0.040	0.040	0.000	0.000	0.000	0.000
231	A	1428	PRO	0	-0.039	-0.014	79.246	0.037	0.037	0.000	0.000	0.000	0.000
232	A	1429	ARG	1	0.836	0.931	72.904	4.380	4.380	0.000	0.000	0.000	0.000
233	A	1430	LEU	0	-0.051	-0.006	79.693	-0.009	-0.009	0.000	0.000	0.000	0.000
234	A	1431	ASP	-1	-0.841	-0.929	81.618	-3.723	-3.723	0.000	0.000	0.000	0.000
235	A	1432	HIS	0	0.103	0.036	84.447	0.021	0.021	0.000	0.000	0.000	0.000
236	A	1433	THR	0	0.027	0.038	86.706	0.025	0.025	0.000	0.000	0.000	0.000
237	A	1434	ARG	1	0.805	0.924	79.454	4.028	4.028	0.000	0.000	0.000	0.000
238	A	1435	ALA	0	-0.038	-0.026	83.858	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	1436	VAL	0	0.014	0.000	85.008	-0.004	-0.004	0.000	0.000	0.000	0.000
240	A	1437	ASN	0	-0.005	-0.010	88.181	0.034	0.034	0.000	0.000	0.000	0.000
241	A	1438	TYR	0	-0.030	0.001	80.547	0.021	0.021	0.000	0.000	0.000	0.000
242	A	1439	PHE	0	0.107	0.041	81.865	0.004	0.004	0.000	0.000	0.000	0.000
243	A	1440	SER	0	0.008	0.012	86.454	0.024	0.024	0.000	0.000	0.000	0.000
244	A	1441	LYS	1	0.929	0.966	87.799	3.663	3.663	0.000	0.000	0.000	0.000
245	A	1442	VAL	0	-0.041	-0.012	83.520	0.014	0.014	0.000	0.000	0.000	0.000
246	A	1443	LYS	1	0.870	0.930	86.764	3.588	3.588	0.000	0.000	0.000	0.000
247	A	1444	GLN	0	0.025	0.001	83.956	0.003	0.003	0.000	0.000	0.000	0.000
248	A	1445	LEU	0	-0.006	-0.012	87.181	-0.024	-0.024	0.000	0.000	0.000	0.000
249	A	1446	PRO	0	0.018	0.011	89.354	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	1447	LEU	0	-0.002	0.021	81.880	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	1448	VAL	0	-0.002	0.016	83.562	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	1449	LYS	1	0.921	0.955	85.982	3.487	3.487	0.000	0.000	0.000	0.000
253	A	1450	PRO	0	-0.035	-0.030	85.134	0.025	0.025	0.000	0.000	0.000	0.000
254	A	1451	TYR	0	0.048	0.001	83.973	0.011	0.011	0.000	0.000	0.000	0.000
255	A	1452	LEU	0	0.031	0.024	85.935	0.015	0.015	0.000	0.000	0.000	0.000
256	A	1453	ARG	1	0.931	0.980	89.315	3.499	3.499	0.000	0.000	0.000	0.000
257	A	1454	SER	0	-0.074	-0.040	85.981	0.007	0.007	0.000	0.000	0.000	0.000
258	A	1455	VAL	0	0.024	0.016	86.400	-0.010	-0.010	0.000	0.000	0.000	0.000
259	A	1456	GLN	0	0.005	-0.030	89.015	0.007	0.007	0.000	0.000	0.000	0.000
260	A	1457	ASN	0	-0.060	-0.034	89.535	0.032	0.032	0.000	0.000	0.000	0.000
261	A	1458	HIS	0	-0.001	0.003	87.249	0.038	0.038	0.000	0.000	0.000	0.000
262	A	1459	ASN	0	-0.021	-0.018	92.726	0.021	0.021	0.000	0.000	0.000	0.000
263	A	1460	ASN	0	0.025	0.008	91.048	0.041	0.041	0.000	0.000	0.000	0.000
264	A	1461	LYS	1	1.002	1.002	94.292	3.269	3.269	0.000	0.000	0.000	0.000
265	A	1462	SER	0	-0.053	-0.031	92.163	-0.004	-0.004	0.000	0.000	0.000	0.000
266	A	1463	VAL	0	0.029	0.018	90.605	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	1464	ASN	0	0.078	0.051	93.254	-0.023	-0.023	0.000	0.000	0.000	0.000
268	A	1465	GLU	-1	-0.853	-0.933	96.743	-3.231	-3.231	0.000	0.000	0.000	0.000
269	A	1466	SER	0	-0.052	-0.021	91.758	0.012	0.012	0.000	0.000	0.000	0.000
270	A	1467	LEU	0	-0.018	-0.018	92.718	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	1468	ASN	0	0.042	0.012	95.080	-0.012	-0.012	0.000	0.000	0.000	0.000
272	A	1469	ASN	0	-0.038	-0.019	96.874	0.046	0.046	0.000	0.000	0.000	0.000
273	A	1470	LEU	0	0.001	0.014	91.954	0.011	0.011	0.000	0.000	0.000	0.000
274	A	1471	PHE	0	0.031	0.007	95.582	0.004	0.004	0.000	0.000	0.000	0.000
275	A	1472	ILE	0	-0.025	-0.009	98.897	0.028	0.028	0.000	0.000	0.000	0.000
276	A	1473	THR	0	-0.090	-0.057	97.537	0.010	0.010	0.000	0.000	0.000	0.000
277	A	1474	GLU	-1	-0.910	-0.924	95.123	-3.427	-3.427	0.000	0.000	0.000	0.000
278	A	1475	GLU	-1	-0.947	-0.995	98.915	-3.116	-3.116	0.000	0.000	0.000	0.000
279	A	1476	ASP	-1	-0.851	-0.908	98.721	-3.247	-3.247	0.000	0.000	0.000	0.000
280	A	1477	TYR	0	0.039	-0.015	101.451	-0.005	-0.005	0.000	0.000	0.000	0.000
281	A	1478	GLN	0	-0.041	-0.016	102.986	0.035	0.035	0.000	0.000	0.000	0.000
282	A	1479	ALA	0	-0.016	0.000	98.719	0.001	0.001	0.000	0.000	0.000	0.000
283	A	1480	LEU	0	-0.013	-0.005	100.750	-0.010	-0.010	0.000	0.000	0.000	0.000
284	A	1481	ARG	1	0.835	0.914	102.339	3.001	3.001	0.000	0.000	0.000	0.000
285	A	1482	THR	0	0.068	0.019	100.221	0.007	0.007	0.000	0.000	0.000	0.000
286	A	1483	SER	0	-0.073	-0.025	99.127	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	1484	ILE	0	-0.058	-0.027	100.641	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	1485	ASP	-1	-0.822	-0.901	103.428	-3.018	-3.018	0.000	0.000	0.000	0.000
289	A	1486	ALA	0	-0.094	-0.044	99.826	0.006	0.006	0.000	0.000	0.000	0.000
290	A	1487	TYR	0	-0.044	-0.014	95.475	-0.032	-0.032	0.000	0.000	0.000	0.000
291	A	1488	ASP	-1	-0.832	-0.920	100.285	-3.167	-3.167	0.000	0.000	0.000	0.000
292	A	1489	ASN	0	-0.055	-0.014	97.419	0.050	0.050	0.000	0.000	0.000	0.000
293	A	1490	PHE	0	-0.051	-0.051	99.640	-0.038	-0.038	0.000	0.000	0.000	0.000
294	A	1491	ASP	-1	-0.829	-0.888	101.949	-3.045	-3.045	0.000	0.000	0.000	0.000
295	A	1492	ASN	0	0.058	0.025	104.782	-0.015	-0.015	0.000	0.000	0.000	0.000
296	A	1493	ILE	0	0.074	0.040	107.423	0.018	0.018	0.000	0.000	0.000	0.000
297	A	1494	SER	0	-0.014	-0.013	105.407	0.020	0.020	0.000	0.000	0.000	0.000
298	A	1495	LEU	0	-0.045	-0.008	103.660	0.006	0.006	0.000	0.000	0.000	0.000
299	A	1496	ALA	0	0.008	0.004	106.534	0.009	0.009	0.000	0.000	0.000	0.000
300	A	1497	GLN	0	-0.020	-0.027	110.006	0.002	0.002	0.000	0.000	0.000	0.000
301	A	1498	ARG	1	0.887	0.952	101.394	3.172	3.172	0.000	0.000	0.000	0.000
302	A	1499	LEU	0	-0.004	-0.023	105.905	0.002	0.002	0.000	0.000	0.000	0.000
303	A	1500	GLU	-1	-0.961	-0.969	109.293	-2.793	-2.793	0.000	0.000	0.000	0.000
304	A	1501	LYS	1	0.875	0.928	110.743	2.945	2.945	0.000	0.000	0.000	0.000
305	A	1502	HIS	0	-0.012	0.006	105.125	0.022	0.022	0.000	0.000	0.000	0.000
306	A	1503	GLU	-1	-0.895	-0.957	108.512	-2.952	-2.952	0.000	0.000	0.000	0.000
307	A	1504	LEU	0	0.000	0.013	106.685	0.028	0.028	0.000	0.000	0.000	0.000
308	A	1505	ILE	0	0.009	-0.014	110.680	0.006	0.006	0.000	0.000	0.000	0.000
309	A	1506	GLU	-1	-0.897	-0.956	108.872	-2.954	-2.954	0.000	0.000	0.000	0.000
310	A	1507	PHE	0	0.050	0.021	103.655	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	1508	ARG	1	0.939	0.986	109.572	2.820	2.820	0.000	0.000	0.000	0.000
312	A	1509	ARG	1	0.901	0.951	112.857	2.849	2.849	0.000	0.000	0.000	0.000
313	A	1510	ILE	0	0.004	0.011	107.023	0.012	0.012	0.000	0.000	0.000	0.000
314	A	1511	ALA	0	0.019	0.020	110.902	0.001	0.001	0.000	0.000	0.000	0.000
315	A	1512	ALA	0	-0.007	-0.005	111.909	0.012	0.012	0.000	0.000	0.000	0.000
316	A	1513	TYR	0	-0.127	-0.069	108.989	0.030	0.030	0.000	0.000	0.000	0.000
317	A	1514	LEU	0	-0.013	-0.005	107.431	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1515	PHE	0	-0.039	-0.020	111.518	0.000	0.000	0.000	0.000	0.000	0.000
319	A	1516	LYS	1	0.926	0.985	114.544	2.756	2.756	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1182:ARG)