FMO DATABASE

FMODB ID: R87M8

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:

Apendix: None

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4246326.695261
FMO2-HF: Nuclear repulsion	4115301.970572
FMO2-HF: Total energy	-131024.724689
FMO2-MP2: Total energy	-131407.589056

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.
-193.249	-195.388	33.312	-15.631	-15.538	-0.151

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 : 0.850 / q_NPA : 0.881

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	-0.024	-0.011	2.974	0.368	2.777	0.101	-1.025	-1.484	0.001
4	A	1185	GLU	-1	-0.859	-0.933	3.758	-38.706	-38.093	0.000	-0.130	-0.482	0.000
5	A	1186	LEU	0	-0.052	-0.023	3.329	1.271	2.201	0.028	-0.251	-0.707	-0.001
6	A	1187	GLU	-1	-0.872	-0.959	5.442	-30.121	-30.121	0.000	0.000	0.000	0.000
7	A	1188	GLU	-1	-0.917	-0.938	8.041	-17.866	-17.866	0.000	0.000	0.000	0.000
8	A	1189	PHE	0	-0.037	-0.036	9.094	2.143	2.143	0.000	0.000	0.000	0.000
9	A	1190	ILE	0	-0.045	-0.025	9.455	0.897	0.897	0.000	0.000	0.000	0.000
10	A	1191	ASN	0	-0.063	-0.017	11.631	2.038	2.038	0.000	0.000	0.000	0.000
11	A	1192	GLY	0	-0.005	-0.005	13.650	1.383	1.383	0.000	0.000	0.000	0.000
12	A	1193	PRO	0	-0.051	-0.014	15.617	-0.785	-0.785	0.000	0.000	0.000	0.000
13	A	1210	MET	0	0.020	0.001	8.258	1.418	1.418	0.000	0.000	0.000	0.000
14	A	1211	TYR	0	0.074	0.026	5.996	-1.619	-1.619	0.000	0.000	0.000	0.000
15	A	1212	ASP	-1	-0.775	-0.877	1.773	-129.583	-139.802	30.793	-11.934	-8.640	-0.129
16	A	1213	ALA	0	-0.024	0.011	2.483	-20.284	-18.393	1.431	-1.469	-1.853	-0.021
17	A	1214	ALA	0	0.034	0.002	4.915	2.854	2.893	-0.001	-0.001	-0.036	0.000
18	A	1215	LYS	1	0.773	0.900	2.962	68.400	69.223	0.044	-0.289	-0.577	0.001
19	A	1216	LEU	0	-0.030	-0.019	2.297	-0.097	1.180	0.917	-0.518	-1.676	-0.002
20	A	1217	LEU	0	0.029	0.027	6.156	4.609	4.609	0.000	0.000	0.000	0.000
21	A	1218	TYR	0	-0.003	-0.022	9.393	4.082	4.082	0.000	0.000	0.000	0.000
22	A	1219	ASN	0	-0.009	0.007	8.700	3.156	3.156	0.000	0.000	0.000	0.000
23	A	1220	ASN	0	0.017	0.001	10.287	1.202	1.202	0.000	0.000	0.000	0.000
24	A	1221	VAL	0	-0.022	-0.002	12.140	1.858	1.858	0.000	0.000	0.000	0.000
25	A	1222	SER	0	-0.014	-0.009	13.583	1.600	1.600	0.000	0.000	0.000	0.000
26	A	1223	ASN	0	-0.027	0.003	14.446	1.098	1.098	0.000	0.000	0.000	0.000
27	A	1224	PHE	0	0.051	-0.004	14.661	-0.948	-0.948	0.000	0.000	0.000	0.000
28	A	1225	GLY	0	0.025	0.022	15.306	-0.358	-0.358	0.000	0.000	0.000	0.000
29	A	1226	ARG	1	0.950	0.970	13.515	17.828	17.828	0.000	0.000	0.000	0.000
30	A	1227	LEU	0	-0.001	0.033	9.132	-1.331	-1.331	0.000	0.000	0.000	0.000
31	A	1228	ALA	0	-0.007	0.000	10.897	-1.596	-1.596	0.000	0.000	0.000	0.000
32	A	1229	SER	0	-0.006	-0.018	12.989	-0.957	-0.957	0.000	0.000	0.000	0.000
33	A	1230	THR	0	-0.050	-0.060	8.395	-1.128	-1.128	0.000	0.000	0.000	0.000
34	A	1231	LEU	0	-0.018	-0.004	7.591	-1.812	-1.812	0.000	0.000	0.000	0.000
35	A	1232	VAL	0	0.012	0.003	9.596	-0.192	-0.192	0.000	0.000	0.000	0.000
36	A	1233	HIS	0	-0.100	-0.041	10.521	1.454	1.454	0.000	0.000	0.000	0.000
37	A	1234	LEU	0	-0.043	-0.011	4.481	-2.127	-2.029	-0.001	-0.014	-0.083	0.000
38	A	1235	GLY	0	0.018	0.022	8.697	-0.926	-0.926	0.000	0.000	0.000	0.000
39	A	1236	GLU	-1	-0.774	-0.878	5.980	-46.610	-46.610	0.000	0.000	0.000	0.000
40	A	1237	TYR	0	0.011	-0.027	10.279	0.417	0.417	0.000	0.000	0.000	0.000
41	A	1238	GLN	0	0.007	0.002	14.097	0.357	0.357	0.000	0.000	0.000	0.000
42	A	1239	ALA	0	0.011	0.006	10.775	0.982	0.982	0.000	0.000	0.000	0.000
43	A	1240	ALA	0	0.021	0.013	12.605	0.522	0.522	0.000	0.000	0.000	0.000
44	A	1241	VAL	0	0.009	-0.001	13.547	1.076	1.076	0.000	0.000	0.000	0.000
45	A	1242	ASP	-1	-0.804	-0.880	15.076	-16.970	-16.970	0.000	0.000	0.000	0.000
46	A	1243	GLY	0	0.000	0.013	14.310	0.282	0.282	0.000	0.000	0.000	0.000
47	A	1244	ALA	0	0.015	-0.007	15.143	0.773	0.773	0.000	0.000	0.000	0.000
48	A	1245	ARG	1	0.837	0.895	18.308	16.352	16.352	0.000	0.000	0.000	0.000
49	A	1246	LYS	1	0.825	0.907	14.985	20.084	20.084	0.000	0.000	0.000	0.000
50	A	1247	ALA	0	-0.033	-0.015	18.060	0.392	0.392	0.000	0.000	0.000	0.000
51	A	1248	ASN	0	-0.042	-0.012	19.907	0.623	0.623	0.000	0.000	0.000	0.000
52	A	1249	SER	0	0.017	0.017	22.329	0.595	0.595	0.000	0.000	0.000	0.000
53	A	1250	THR	0	0.035	0.016	23.288	-0.597	-0.597	0.000	0.000	0.000	0.000
54	A	1251	ARG	1	1.015	1.004	22.999	12.554	12.554	0.000	0.000	0.000	0.000
55	A	1252	THR	0	0.025	0.016	18.337	-0.449	-0.449	0.000	0.000	0.000	0.000
56	A	1253	TRP	0	0.013	-0.012	19.997	-0.827	-0.827	0.000	0.000	0.000	0.000
57	A	1254	LYS	1	0.793	0.888	22.088	10.886	10.886	0.000	0.000	0.000	0.000
58	A	1255	GLU	-1	-0.895	-0.924	17.931	-16.640	-16.640	0.000	0.000	0.000	0.000
59	A	1256	VAL	0	-0.013	-0.011	16.236	-0.420	-0.420	0.000	0.000	0.000	0.000
60	A	1257	CYS	0	-0.077	-0.034	18.555	0.073	0.073	0.000	0.000	0.000	0.000
61	A	1258	PHE	0	0.024	0.004	21.884	0.153	0.153	0.000	0.000	0.000	0.000
62	A	1259	ALA	0	0.081	0.043	17.489	0.089	0.089	0.000	0.000	0.000	0.000
63	A	1260	CYS	0	-0.079	-0.027	18.659	-0.641	-0.641	0.000	0.000	0.000	0.000
64	A	1261	VAL	0	-0.005	0.009	19.564	0.159	0.159	0.000	0.000	0.000	0.000
65	A	1262	ASP	-1	-0.807	-0.866	20.818	-12.956	-12.956	0.000	0.000	0.000	0.000
66	A	1263	GLY	0	-0.031	-0.016	18.491	-0.059	-0.059	0.000	0.000	0.000	0.000
67	A	1264	LYS	1	0.827	0.914	19.300	14.034	14.034	0.000	0.000	0.000	0.000
68	A	1265	GLU	-1	-0.874	-0.927	17.306	-15.891	-15.891	0.000	0.000	0.000	0.000
69	A	1266	PHE	0	0.070	0.019	20.665	-0.058	-0.058	0.000	0.000	0.000	0.000
70	A	1267	ARG	1	0.967	0.986	23.251	12.503	12.503	0.000	0.000	0.000	0.000
71	A	1268	LEU	0	0.013	0.002	17.216	0.147	0.147	0.000	0.000	0.000	0.000
72	A	1269	ALA	0	0.056	0.015	21.352	0.092	0.092	0.000	0.000	0.000	0.000
73	A	1270	GLN	0	0.027	0.019	22.991	0.122	0.122	0.000	0.000	0.000	0.000
74	A	1271	MET	0	-0.027	-0.013	22.341	0.083	0.083	0.000	0.000	0.000	0.000
75	A	1272	CYS	0	-0.067	-0.013	21.014	-0.097	-0.097	0.000	0.000	0.000	0.000
76	A	1273	GLY	0	0.087	0.041	23.147	0.002	0.002	0.000	0.000	0.000	0.000
77	A	1274	LEU	0	-0.008	-0.011	26.563	0.423	0.423	0.000	0.000	0.000	0.000
78	A	1275	HIS	0	-0.048	-0.026	24.855	0.330	0.330	0.000	0.000	0.000	0.000
79	A	1276	ILE	0	-0.061	-0.019	24.628	0.115	0.115	0.000	0.000	0.000	0.000
80	A	1277	VAL	0	0.048	0.012	28.809	0.335	0.335	0.000	0.000	0.000	0.000
81	A	1278	VAL	0	0.006	0.005	30.990	0.372	0.372	0.000	0.000	0.000	0.000
82	A	1279	HIS	0	-0.009	0.013	29.325	0.282	0.282	0.000	0.000	0.000	0.000
83	A	1280	ALA	0	0.014	0.004	33.710	-0.098	-0.098	0.000	0.000	0.000	0.000
84	A	1281	ASP	-1	-0.903	-0.957	34.281	-8.659	-8.659	0.000	0.000	0.000	0.000
85	A	1282	GLU	-1	-0.870	-0.936	28.852	-10.960	-10.960	0.000	0.000	0.000	0.000
86	A	1283	LEU	0	-0.084	-0.024	31.682	-0.192	-0.192	0.000	0.000	0.000	0.000
87	A	1284	GLU	-1	-0.873	-0.940	33.602	-8.366	-8.366	0.000	0.000	0.000	0.000
88	A	1285	GLU	-1	-0.821	-0.904	28.459	-10.913	-10.913	0.000	0.000	0.000	0.000
89	A	1286	LEU	0	0.004	-0.002	27.404	-0.227	-0.227	0.000	0.000	0.000	0.000
90	A	1287	ILE	0	0.001	-0.005	30.228	-0.111	-0.111	0.000	0.000	0.000	0.000
91	A	1288	ASN	0	0.015	-0.010	33.249	0.070	0.070	0.000	0.000	0.000	0.000
92	A	1289	TYR	0	-0.042	-0.026	23.650	0.032	0.032	0.000	0.000	0.000	0.000
93	A	1290	TYR	0	-0.021	-0.025	26.139	-0.274	-0.274	0.000	0.000	0.000	0.000
94	A	1291	GLN	0	-0.034	-0.023	30.531	0.293	0.293	0.000	0.000	0.000	0.000
95	A	1292	ASP	-1	-0.902	-0.944	31.767	-9.242	-9.242	0.000	0.000	0.000	0.000
96	A	1293	ARG	1	0.754	0.868	24.903	11.795	11.795	0.000	0.000	0.000	0.000
97	A	1294	GLY	0	0.002	0.006	30.424	-0.085	-0.085	0.000	0.000	0.000	0.000
98	A	1295	TYR	0	-0.019	0.005	25.644	0.076	0.076	0.000	0.000	0.000	0.000
99	A	1296	PHE	0	0.066	0.000	31.281	-0.044	-0.044	0.000	0.000	0.000	0.000
100	A	1297	GLU	-1	-0.763	-0.855	33.558	-8.355	-8.355	0.000	0.000	0.000	0.000
101	A	1298	GLU	-1	-0.873	-0.935	28.516	-10.252	-10.252	0.000	0.000	0.000	0.000
102	A	1299	LEU	0	-0.006	0.009	31.175	-0.087	-0.087	0.000	0.000	0.000	0.000
103	A	1300	ILE	0	0.007	-0.008	32.488	0.085	0.085	0.000	0.000	0.000	0.000
104	A	1301	THR	0	-0.039	-0.023	31.912	0.132	0.132	0.000	0.000	0.000	0.000
105	A	1302	MET	0	-0.093	-0.036	27.670	-0.036	-0.036	0.000	0.000	0.000	0.000
106	A	1303	LEU	0	0.004	-0.002	31.799	0.045	0.045	0.000	0.000	0.000	0.000
107	A	1304	GLU	-1	-0.794	-0.857	35.103	-8.018	-8.018	0.000	0.000	0.000	0.000
108	A	1305	ALA	0	-0.041	-0.011	32.464	0.119	0.119	0.000	0.000	0.000	0.000
109	A	1306	ALA	0	-0.008	-0.021	32.999	0.044	0.044	0.000	0.000	0.000	0.000
110	A	1307	LEU	0	-0.019	-0.008	34.364	0.105	0.105	0.000	0.000	0.000	0.000
111	A	1308	GLY	0	-0.007	0.008	37.057	0.224	0.224	0.000	0.000	0.000	0.000
112	A	1309	LEU	0	-0.053	-0.020	32.012	-0.051	-0.051	0.000	0.000	0.000	0.000
113	A	1310	GLU	-1	-0.916	-0.960	36.029	-8.285	-8.285	0.000	0.000	0.000	0.000
114	A	1311	ARG	1	0.836	0.901	31.625	9.747	9.747	0.000	0.000	0.000	0.000
115	A	1312	ALA	0	0.018	0.011	37.166	-0.062	-0.062	0.000	0.000	0.000	0.000
116	A	1313	HIS	0	0.027	0.006	35.977	0.552	0.552	0.000	0.000	0.000	0.000
117	A	1314	MET	0	0.038	0.010	40.425	-0.051	-0.051	0.000	0.000	0.000	0.000
118	A	1315	GLY	0	0.005	0.022	39.917	0.082	0.082	0.000	0.000	0.000	0.000
119	A	1316	MET	0	-0.014	0.011	35.537	-0.037	-0.037	0.000	0.000	0.000	0.000
120	A	1317	PHE	0	0.071	0.030	38.755	-0.008	-0.008	0.000	0.000	0.000	0.000
121	A	1318	THR	0	-0.022	-0.019	42.148	0.207	0.207	0.000	0.000	0.000	0.000
122	A	1319	GLU	-1	-0.786	-0.890	38.799	-7.571	-7.571	0.000	0.000	0.000	0.000
123	A	1320	LEU	0	0.012	0.025	38.292	-0.037	-0.037	0.000	0.000	0.000	0.000
124	A	1321	ALA	0	0.024	0.019	40.463	0.079	0.079	0.000	0.000	0.000	0.000
125	A	1322	ILE	0	0.001	-0.006	42.605	0.115	0.115	0.000	0.000	0.000	0.000
126	A	1323	LEU	0	0.000	0.005	37.014	0.073	0.073	0.000	0.000	0.000	0.000
127	A	1324	TYR	0	-0.016	-0.054	40.290	0.068	0.068	0.000	0.000	0.000	0.000
128	A	1325	SER	0	-0.068	-0.052	43.159	0.126	0.126	0.000	0.000	0.000	0.000
129	A	1326	LYS	1	0.887	0.946	39.938	8.003	8.003	0.000	0.000	0.000	0.000
130	A	1327	PHE	0	-0.020	-0.009	38.708	-0.075	-0.075	0.000	0.000	0.000	0.000
131	A	1328	LYS	1	0.743	0.860	38.749	8.070	8.070	0.000	0.000	0.000	0.000
132	A	1329	PRO	0	0.074	0.034	43.783	0.043	0.043	0.000	0.000	0.000	0.000
133	A	1330	GLN	0	0.000	-0.006	45.768	0.036	0.036	0.000	0.000	0.000	0.000
134	A	1331	LYS	1	0.886	0.930	40.259	7.924	7.924	0.000	0.000	0.000	0.000
135	A	1332	MET	0	-0.045	0.012	45.986	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	1333	ARG	1	0.810	0.882	47.319	5.916	5.916	0.000	0.000	0.000	0.000
137	A	1334	GLU	-1	-0.932	-0.964	46.827	-6.831	-6.831	0.000	0.000	0.000	0.000
138	A	1335	HIS	0	-0.014	-0.018	42.542	-0.011	-0.011	0.000	0.000	0.000	0.000
139	A	1336	LEU	0	0.005	-0.007	46.731	0.016	0.016	0.000	0.000	0.000	0.000
140	A	1337	GLU	-1	-0.858	-0.925	49.721	-5.789	-5.789	0.000	0.000	0.000	0.000
141	A	1338	LEU	0	-0.018	-0.001	46.816	0.079	0.079	0.000	0.000	0.000	0.000
142	A	1339	PHE	0	-0.008	-0.015	44.163	-0.030	-0.030	0.000	0.000	0.000	0.000
143	A	1340	TRP	0	0.019	0.005	48.092	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	1341	SER	0	-0.013	-0.001	50.452	-0.009	-0.009	0.000	0.000	0.000	0.000
145	A	1342	ARG	1	0.829	0.918	42.541	7.265	7.265	0.000	0.000	0.000	0.000
146	A	1343	VAL	0	0.018	0.012	45.453	-0.201	-0.201	0.000	0.000	0.000	0.000
147	A	1344	ASN	0	0.029	0.007	46.548	0.257	0.257	0.000	0.000	0.000	0.000
148	A	1345	ILE	0	0.056	0.030	48.373	-0.032	-0.032	0.000	0.000	0.000	0.000
149	A	1346	PRO	0	0.034	0.021	51.420	0.000	0.000	0.000	0.000	0.000	0.000
150	A	1347	LYS	1	0.799	0.887	42.418	7.468	7.468	0.000	0.000	0.000	0.000
151	A	1348	VAL	0	0.014	-0.006	46.575	-0.045	-0.045	0.000	0.000	0.000	0.000
152	A	1349	LEU	0	0.020	0.028	49.069	0.003	0.003	0.000	0.000	0.000	0.000
153	A	1350	ARG	1	0.916	0.955	50.760	6.036	6.036	0.000	0.000	0.000	0.000
154	A	1351	ALA	0	0.002	0.002	47.210	0.008	0.008	0.000	0.000	0.000	0.000
155	A	1352	ALA	0	0.049	0.013	49.166	-0.010	-0.010	0.000	0.000	0.000	0.000
156	A	1353	GLU	-1	-0.892	-0.943	51.441	-5.550	-5.550	0.000	0.000	0.000	0.000
157	A	1354	GLN	0	-0.065	-0.024	49.420	0.136	0.136	0.000	0.000	0.000	0.000
158	A	1355	ALA	0	-0.003	0.010	48.710	0.000	0.000	0.000	0.000	0.000	0.000
159	A	1356	HIS	0	-0.080	-0.045	50.674	0.077	0.077	0.000	0.000	0.000	0.000
160	A	1357	LEU	0	0.027	0.023	49.217	0.053	0.053	0.000	0.000	0.000	0.000
161	A	1358	TRP	0	0.011	-0.006	53.924	0.049	0.049	0.000	0.000	0.000	0.000
162	A	1359	ALA	0	0.010	0.001	56.629	0.081	0.081	0.000	0.000	0.000	0.000
163	A	1360	GLU	-1	-0.825	-0.913	51.977	-5.916	-5.916	0.000	0.000	0.000	0.000
164	A	1361	LEU	0	-0.013	0.008	54.769	-0.007	-0.007	0.000	0.000	0.000	0.000
165	A	1362	VAL	0	-0.036	-0.013	56.557	0.052	0.052	0.000	0.000	0.000	0.000
166	A	1363	PHE	0	-0.040	-0.012	53.678	0.068	0.068	0.000	0.000	0.000	0.000
167	A	1364	LEU	0	0.031	-0.001	51.479	0.018	0.018	0.000	0.000	0.000	0.000
168	A	1365	TYR	0	-0.046	-0.043	56.062	0.022	0.022	0.000	0.000	0.000	0.000
169	A	1366	ASP	-1	-0.877	-0.935	59.248	-5.170	-5.170	0.000	0.000	0.000	0.000
170	A	1367	LYS	1	0.808	0.901	55.781	5.547	5.547	0.000	0.000	0.000	0.000
171	A	1368	TYR	0	-0.058	-0.022	56.183	-0.075	-0.075	0.000	0.000	0.000	0.000
172	A	1369	GLU	-1	-0.840	-0.880	58.285	-5.057	-5.057	0.000	0.000	0.000	0.000
173	A	1370	GLU	-1	-0.842	-0.910	59.406	-5.368	-5.368	0.000	0.000	0.000	0.000
174	A	1371	TYR	0	-0.042	-0.083	62.534	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1372	ASP	-1	-0.778	-0.886	65.194	-4.695	-4.695	0.000	0.000	0.000	0.000
176	A	1373	ASN	0	-0.002	0.002	60.662	0.112	0.112	0.000	0.000	0.000	0.000
177	A	1374	ALA	0	0.017	0.030	62.299	-0.029	-0.029	0.000	0.000	0.000	0.000
178	A	1375	ILE	0	0.026	0.006	63.231	0.003	0.003	0.000	0.000	0.000	0.000
179	A	1376	ILE	0	-0.031	-0.025	64.945	0.046	0.046	0.000	0.000	0.000	0.000
180	A	1377	THR	0	-0.020	-0.017	59.893	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	1378	MET	0	-0.089	-0.029	63.267	0.005	0.005	0.000	0.000	0.000	0.000
182	A	1379	MET	0	-0.061	-0.027	65.063	0.025	0.025	0.000	0.000	0.000	0.000
183	A	1380	ASN	0	0.014	0.012	64.395	0.117	0.117	0.000	0.000	0.000	0.000
184	A	1381	HIS	1	0.839	0.943	60.863	5.258	5.258	0.000	0.000	0.000	0.000
185	A	1382	PRO	0	0.049	0.019	63.496	-0.039	-0.039	0.000	0.000	0.000	0.000
186	A	1383	THR	0	0.000	-0.002	62.495	0.028	0.028	0.000	0.000	0.000	0.000
187	A	1384	ASP	-1	-0.849	-0.933	58.946	-5.402	-5.402	0.000	0.000	0.000	0.000
188	A	1385	ALA	0	0.027	0.016	60.540	-0.038	-0.038	0.000	0.000	0.000	0.000
189	A	1386	TRP	0	-0.031	0.006	61.810	0.016	0.016	0.000	0.000	0.000	0.000
190	A	1387	LYS	1	0.843	0.894	61.687	5.147	5.147	0.000	0.000	0.000	0.000
191	A	1388	GLU	-1	-0.827	-0.915	66.281	-4.443	-4.443	0.000	0.000	0.000	0.000
192	A	1389	GLY	0	0.046	0.026	69.175	0.041	0.041	0.000	0.000	0.000	0.000
193	A	1390	GLN	0	0.078	0.030	61.849	0.014	0.014	0.000	0.000	0.000	0.000
194	A	1391	PHE	0	0.004	-0.004	67.198	-0.009	-0.009	0.000	0.000	0.000	0.000
195	A	1392	LYS	1	0.815	0.884	69.196	4.424	4.424	0.000	0.000	0.000	0.000
196	A	1393	ASP	-1	-0.882	-0.937	68.060	-4.669	-4.669	0.000	0.000	0.000	0.000
197	A	1394	ILE	0	-0.051	-0.039	63.988	0.007	0.007	0.000	0.000	0.000	0.000
198	A	1395	ILE	0	-0.031	-0.018	68.213	0.014	0.014	0.000	0.000	0.000	0.000
199	A	1396	THR	0	-0.015	-0.009	71.286	0.064	0.064	0.000	0.000	0.000	0.000
200	A	1397	LYS	1	0.862	0.938	65.042	4.999	4.999	0.000	0.000	0.000	0.000
201	A	1398	VAL	0	-0.049	0.007	68.851	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	1399	ALA	0	0.035	0.025	69.724	0.086	0.086	0.000	0.000	0.000	0.000
203	A	1400	ASN	0	-0.015	-0.023	71.114	0.147	0.147	0.000	0.000	0.000	0.000
204	A	1401	VAL	0	0.049	0.017	73.034	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	1402	GLU	-1	-0.782	-0.852	75.368	-4.067	-4.067	0.000	0.000	0.000	0.000
206	A	1403	LEU	0	-0.026	-0.021	69.586	0.017	0.017	0.000	0.000	0.000	0.000
207	A	1404	TYR	0	0.049	0.032	73.921	-0.018	-0.018	0.000	0.000	0.000	0.000
208	A	1405	TYR	0	0.032	0.009	76.616	0.041	0.041	0.000	0.000	0.000	0.000
209	A	1406	ARG	1	0.894	0.954	68.680	4.644	4.644	0.000	0.000	0.000	0.000
210	A	1407	ALA	0	0.016	0.004	73.574	-0.016	-0.016	0.000	0.000	0.000	0.000
211	A	1408	ILE	0	-0.011	-0.004	74.969	0.009	0.009	0.000	0.000	0.000	0.000
212	A	1409	GLN	0	-0.014	0.007	77.416	0.059	0.059	0.000	0.000	0.000	0.000
213	A	1410	PHE	0	0.018	0.004	69.369	-0.002	-0.002	0.000	0.000	0.000	0.000
214	A	1411	TYR	0	0.037	0.001	72.425	-0.040	-0.040	0.000	0.000	0.000	0.000
215	A	1412	LEU	0	-0.044	-0.020	76.529	0.031	0.031	0.000	0.000	0.000	0.000
216	A	1413	GLU	-1	-0.923	-0.954	76.779	-4.195	-4.195	0.000	0.000	0.000	0.000
217	A	1414	PHE	0	-0.025	-0.013	73.415	-0.016	-0.016	0.000	0.000	0.000	0.000
218	A	1415	LYS	1	0.836	0.936	70.084	4.529	4.529	0.000	0.000	0.000	0.000
219	A	1416	PRO	0	0.076	0.037	76.057	0.017	0.017	0.000	0.000	0.000	0.000
220	A	1417	LEU	0	-0.014	-0.016	78.842	0.031	0.031	0.000	0.000	0.000	0.000
221	A	1418	LEU	0	0.001	0.007	73.914	0.018	0.018	0.000	0.000	0.000	0.000
222	A	1419	LEU	0	-0.019	0.002	77.991	-0.017	-0.017	0.000	0.000	0.000	0.000
223	A	1420	ASN	0	0.005	-0.023	79.882	0.035	0.035	0.000	0.000	0.000	0.000
224	A	1421	ASP	-1	-0.824	-0.903	77.339	-4.173	-4.173	0.000	0.000	0.000	0.000
225	A	1422	LEU	0	-0.021	-0.001	74.722	-0.020	-0.020	0.000	0.000	0.000	0.000
226	A	1423	LEU	0	-0.010	-0.018	77.592	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	1424	MET	0	-0.030	0.008	80.267	0.036	0.036	0.000	0.000	0.000	0.000
228	A	1425	VAL	0	0.020	0.012	75.023	0.019	0.019	0.000	0.000	0.000	0.000
229	A	1426	LEU	0	-0.046	-0.015	75.942	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	1427	SER	0	0.005	-0.030	78.995	0.041	0.041	0.000	0.000	0.000	0.000
231	A	1428	PRO	0	-0.038	-0.020	79.850	0.046	0.046	0.000	0.000	0.000	0.000
232	A	1429	ARG	1	0.812	0.910	73.557	4.356	4.356	0.000	0.000	0.000	0.000
233	A	1430	LEU	0	-0.038	0.004	80.812	-0.018	-0.018	0.000	0.000	0.000	0.000
234	A	1431	ASP	-1	-0.777	-0.880	82.568	-3.665	-3.665	0.000	0.000	0.000	0.000
235	A	1432	HIS	0	0.080	0.040	85.164	0.011	0.011	0.000	0.000	0.000	0.000
236	A	1433	THR	0	-0.017	-0.001	87.628	0.037	0.037	0.000	0.000	0.000	0.000
237	A	1434	ARG	1	0.778	0.858	80.390	4.014	4.014	0.000	0.000	0.000	0.000
238	A	1435	ALA	0	-0.011	0.004	84.695	-0.006	-0.006	0.000	0.000	0.000	0.000
239	A	1436	VAL	0	0.032	0.011	86.008	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1437	ASN	0	-0.050	-0.035	89.440	0.044	0.044	0.000	0.000	0.000	0.000
241	A	1438	TYR	0	-0.035	-0.017	81.101	0.030	0.030	0.000	0.000	0.000	0.000
242	A	1439	PHE	0	0.075	0.020	82.860	0.009	0.009	0.000	0.000	0.000	0.000
243	A	1440	SER	0	-0.026	-0.008	87.711	0.024	0.024	0.000	0.000	0.000	0.000
244	A	1441	LYS	1	0.900	0.946	89.237	3.607	3.607	0.000	0.000	0.000	0.000
245	A	1442	VAL	0	0.016	0.011	84.735	0.013	0.013	0.000	0.000	0.000	0.000
246	A	1443	LYS	1	0.833	0.927	87.947	3.614	3.614	0.000	0.000	0.000	0.000
247	A	1444	GLN	0	0.030	0.008	85.094	0.022	0.022	0.000	0.000	0.000	0.000
248	A	1445	LEU	0	-0.002	0.000	88.228	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	1446	PRO	0	0.035	0.006	90.477	-0.007	-0.007	0.000	0.000	0.000	0.000
250	A	1447	LEU	0	-0.020	0.015	83.394	-0.004	-0.004	0.000	0.000	0.000	0.000
251	A	1448	VAL	0	0.020	0.018	84.715	-0.022	-0.022	0.000	0.000	0.000	0.000
252	A	1449	LYS	1	0.875	0.927	87.127	3.475	3.475	0.000	0.000	0.000	0.000
253	A	1450	PRO	0	-0.038	-0.021	86.331	0.028	0.028	0.000	0.000	0.000	0.000
254	A	1451	TYR	0	0.039	-0.003	85.107	0.020	0.020	0.000	0.000	0.000	0.000
255	A	1452	LEU	0	0.012	0.015	87.110	0.018	0.018	0.000	0.000	0.000	0.000
256	A	1453	ARG	1	0.903	0.949	90.654	3.440	3.440	0.000	0.000	0.000	0.000
257	A	1454	SER	0	-0.073	-0.039	87.283	0.005	0.005	0.000	0.000	0.000	0.000
258	A	1455	VAL	0	0.027	0.021	87.312	-0.005	-0.005	0.000	0.000	0.000	0.000
259	A	1456	GLN	0	-0.053	-0.042	90.177	0.006	0.006	0.000	0.000	0.000	0.000
260	A	1457	ASN	0	-0.043	-0.026	90.732	0.019	0.019	0.000	0.000	0.000	0.000
261	A	1458	HIS	0	-0.001	-0.001	88.291	0.029	0.029	0.000	0.000	0.000	0.000
262	A	1459	ASN	0	-0.013	-0.014	93.467	0.014	0.014	0.000	0.000	0.000	0.000
263	A	1460	ASN	0	0.036	0.029	91.817	0.050	0.050	0.000	0.000	0.000	0.000
264	A	1461	LYS	1	0.935	0.949	95.284	3.222	3.222	0.000	0.000	0.000	0.000
265	A	1462	SER	0	-0.034	-0.033	93.049	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	1463	VAL	0	0.026	0.012	91.425	-0.002	-0.002	0.000	0.000	0.000	0.000
267	A	1464	ASN	0	0.033	0.012	94.180	-0.016	-0.016	0.000	0.000	0.000	0.000
268	A	1465	GLU	-1	-0.805	-0.883	97.863	-3.217	-3.217	0.000	0.000	0.000	0.000
269	A	1466	SER	0	-0.044	-0.011	93.434	0.006	0.006	0.000	0.000	0.000	0.000
270	A	1467	LEU	0	0.010	0.002	93.922	0.004	0.004	0.000	0.000	0.000	0.000
271	A	1468	ASN	0	0.094	0.059	96.256	0.006	0.006	0.000	0.000	0.000	0.000
272	A	1469	ASN	0	-0.012	-0.008	98.373	0.059	0.059	0.000	0.000	0.000	0.000
273	A	1470	LEU	0	-0.017	0.008	92.889	0.010	0.010	0.000	0.000	0.000	0.000
274	A	1471	PHE	0	0.014	-0.007	96.441	0.006	0.006	0.000	0.000	0.000	0.000
275	A	1472	ILE	0	-0.024	-0.009	100.031	0.028	0.028	0.000	0.000	0.000	0.000
276	A	1473	THR	0	-0.092	-0.048	98.306	0.008	0.008	0.000	0.000	0.000	0.000
277	A	1474	GLU	-1	-0.833	-0.896	96.212	-3.415	-3.415	0.000	0.000	0.000	0.000
278	A	1475	GLU	-1	-0.879	-0.960	99.724	-3.084	-3.084	0.000	0.000	0.000	0.000
279	A	1476	ASP	-1	-0.785	-0.881	99.562	-3.236	-3.236	0.000	0.000	0.000	0.000
280	A	1477	TYR	0	-0.012	-0.051	102.311	-0.014	-0.014	0.000	0.000	0.000	0.000
281	A	1478	GLN	0	-0.025	-0.006	103.706	0.039	0.039	0.000	0.000	0.000	0.000
282	A	1479	ALA	0	-0.021	0.006	99.589	0.002	0.002	0.000	0.000	0.000	0.000
283	A	1480	LEU	0	-0.002	0.004	101.665	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	1481	ARG	1	0.796	0.877	103.488	2.988	2.988	0.000	0.000	0.000	0.000
285	A	1482	THR	0	-0.017	-0.029	101.559	0.011	0.011	0.000	0.000	0.000	0.000
286	A	1483	SER	0	-0.048	-0.035	100.537	-0.012	-0.012	0.000	0.000	0.000	0.000
287	A	1484	ILE	0	-0.054	-0.037	101.935	0.001	0.001	0.000	0.000	0.000	0.000
288	A	1485	ASP	-1	-0.787	-0.843	105.045	-2.995	-2.995	0.000	0.000	0.000	0.000
289	A	1486	ALA	0	-0.058	-0.014	101.117	0.007	0.007	0.000	0.000	0.000	0.000
290	A	1487	TYR	0	-0.044	-0.029	96.949	-0.036	-0.036	0.000	0.000	0.000	0.000
291	A	1488	ASP	-1	-0.814	-0.905	101.337	-3.167	-3.167	0.000	0.000	0.000	0.000
292	A	1489	ASN	0	-0.049	-0.010	98.558	0.041	0.041	0.000	0.000	0.000	0.000
293	A	1490	PHE	0	-0.047	-0.034	100.770	-0.038	-0.038	0.000	0.000	0.000	0.000
294	A	1491	ASP	-1	-0.815	-0.874	103.136	-3.017	-3.017	0.000	0.000	0.000	0.000
295	A	1492	ASN	0	0.024	-0.016	106.019	-0.014	-0.014	0.000	0.000	0.000	0.000
296	A	1493	ILE	0	0.013	0.021	108.729	0.024	0.024	0.000	0.000	0.000	0.000
297	A	1494	SER	0	-0.018	-0.047	106.831	0.020	0.020	0.000	0.000	0.000	0.000
298	A	1495	LEU	0	-0.047	-0.013	104.592	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1496	ALA	0	0.019	0.010	107.647	0.004	0.004	0.000	0.000	0.000	0.000
300	A	1497	GLN	0	-0.011	-0.007	111.328	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1498	ARG	1	0.875	0.939	102.046	3.166	3.166	0.000	0.000	0.000	0.000
302	A	1499	LEU	0	-0.031	-0.017	106.553	-0.011	-0.011	0.000	0.000	0.000	0.000
303	A	1500	GLU	-1	-0.874	-0.940	110.440	-2.806	-2.806	0.000	0.000	0.000	0.000
304	A	1501	LYS	1	0.756	0.858	112.202	2.900	2.900	0.000	0.000	0.000	0.000
305	A	1502	HIS	0	0.019	0.044	106.574	0.020	0.020	0.000	0.000	0.000	0.000
306	A	1503	GLU	-1	-0.909	-0.962	110.288	-2.920	-2.920	0.000	0.000	0.000	0.000
307	A	1504	LEU	0	-0.018	-0.008	107.867	0.034	0.034	0.000	0.000	0.000	0.000
308	A	1505	ILE	0	0.004	-0.015	111.932	0.003	0.003	0.000	0.000	0.000	0.000
309	A	1506	GLU	-1	-0.844	-0.913	110.342	-2.911	-2.911	0.000	0.000	0.000	0.000
310	A	1507	PHE	0	0.049	0.034	104.511	-0.003	-0.003	0.000	0.000	0.000	0.000
311	A	1508	ARG	1	0.932	0.988	110.422	2.812	2.812	0.000	0.000	0.000	0.000
312	A	1509	ARG	1	0.864	0.932	113.788	2.850	2.850	0.000	0.000	0.000	0.000
313	A	1510	ILE	0	0.019	0.014	107.666	0.011	0.011	0.000	0.000	0.000	0.000
314	A	1511	ALA	0	0.020	0.018	111.720	0.000	0.000	0.000	0.000	0.000	0.000
315	A	1512	ALA	0	-0.019	-0.011	113.018	0.015	0.015	0.000	0.000	0.000	0.000
316	A	1513	TYR	0	-0.063	-0.045	109.953	0.047	0.047	0.000	0.000	0.000	0.000
317	A	1514	LEU	0	0.040	0.014	108.388	0.008	0.008	0.000	0.000	0.000	0.000
318	A	1515	PHE	0	-0.014	-0.003	112.518	-0.007	-0.007	0.000	0.000	0.000	0.000
319	A	1516	LYS	1	0.822	0.923	115.253	2.770	2.770	0.000	0.000	0.000	0.000

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