FMO DATABASE

FMODB ID: ZV4LN

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	OptHSide
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	-4239318.575175
FMO2-HF: Nuclear repulsion	4108295.843333
FMO2-HF: Total energy	-131022.731842
FMO2-MP2: Total energy	-131405.98939

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.
-180.176	-183.171	33.493	-15	-15.499	-0.136

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 : 0.862 / q_NPA : 0.886

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	-0.029	-0.019	2.313	0.467	2.917	1.074	-1.150	-2.374	0.002
4	A	1185	GLU	-1	-0.824	-0.924	3.318	-36.475	-35.839	0.006	-0.101	-0.541	0.000
5	A	1186	LEU	0	-0.062	-0.022	3.733	0.371	0.943	0.004	-0.118	-0.458	0.000
6	A	1187	GLU	-1	-0.888	-0.957	6.173	-28.138	-28.138	0.000	0.000	0.000	0.000
7	A	1188	GLU	-1	-0.943	-0.957	8.022	-18.100	-18.100	0.000	0.000	0.000	0.000
8	A	1189	PHE	0	0.026	-0.008	8.993	2.132	2.132	0.000	0.000	0.000	0.000
9	A	1190	ILE	0	-0.090	-0.038	9.871	1.656	1.656	0.000	0.000	0.000	0.000
10	A	1191	ASN	0	-0.061	-0.015	11.864	1.538	1.538	0.000	0.000	0.000	0.000
11	A	1192	GLY	0	-0.012	-0.004	13.808	1.419	1.419	0.000	0.000	0.000	0.000
12	A	1193	PRO	0	-0.045	-0.009	15.433	-0.792	-0.792	0.000	0.000	0.000	0.000
13	A	1210	MET	0	-0.018	-0.018	8.007	0.558	0.558	0.000	0.000	0.000	0.000
14	A	1211	TYR	0	0.083	0.022	5.351	1.566	1.566	0.000	0.000	0.000	0.000
15	A	1212	ASP	-1	-0.760	-0.875	1.728	-128.564	-139.147	31.894	-12.088	-9.224	-0.128
16	A	1213	ALA	0	-0.022	0.011	3.027	-11.895	-10.303	0.206	-0.849	-0.949	-0.008
17	A	1214	ALA	0	0.047	0.016	5.340	1.794	1.825	-0.001	0.000	-0.030	0.000
18	A	1215	LYS	1	0.780	0.910	2.863	69.933	71.003	0.105	-0.381	-0.794	0.000
19	A	1216	LEU	0	-0.008	-0.016	2.723	0.959	2.062	0.206	-0.282	-1.027	-0.002
20	A	1217	LEU	0	0.026	0.025	6.324	4.743	4.743	0.000	0.000	0.000	0.000
21	A	1218	TYR	0	-0.014	-0.030	9.446	3.777	3.777	0.000	0.000	0.000	0.000
22	A	1219	ASN	0	-0.010	0.003	8.741	3.056	3.056	0.000	0.000	0.000	0.000
23	A	1220	ASN	0	0.026	0.010	10.605	0.415	0.415	0.000	0.000	0.000	0.000
24	A	1221	VAL	0	-0.045	-0.012	12.473	1.706	1.706	0.000	0.000	0.000	0.000
25	A	1222	SER	0	-0.010	-0.005	13.741	1.543	1.543	0.000	0.000	0.000	0.000
26	A	1223	ASN	0	-0.034	-0.003	14.478	1.024	1.024	0.000	0.000	0.000	0.000
27	A	1224	PHE	0	0.047	-0.007	14.257	-0.764	-0.764	0.000	0.000	0.000	0.000
28	A	1225	GLY	0	0.006	0.015	15.250	-0.268	-0.268	0.000	0.000	0.000	0.000
29	A	1226	ARG	1	0.962	0.969	13.471	18.108	18.108	0.000	0.000	0.000	0.000
30	A	1227	LEU	0	-0.023	0.026	8.906	-1.029	-1.029	0.000	0.000	0.000	0.000
31	A	1228	ALA	0	-0.008	-0.005	10.509	-1.913	-1.913	0.000	0.000	0.000	0.000
32	A	1229	SER	0	-0.021	-0.017	12.807	-0.925	-0.925	0.000	0.000	0.000	0.000
33	A	1230	THR	0	-0.034	-0.052	8.619	-1.038	-1.038	0.000	0.000	0.000	0.000
34	A	1231	LEU	0	0.013	0.012	7.393	-1.447	-1.447	0.000	0.000	0.000	0.000
35	A	1232	VAL	0	0.023	0.026	9.365	-0.558	-0.558	0.000	0.000	0.000	0.000
36	A	1233	HIS	0	-0.106	-0.030	10.899	1.199	1.199	0.000	0.000	0.000	0.000
37	A	1234	LEU	0	-0.038	-0.018	4.330	-1.572	-1.438	-0.001	-0.031	-0.102	0.000
38	A	1235	GLY	0	-0.013	-0.005	8.118	-1.670	-1.670	0.000	0.000	0.000	0.000
39	A	1236	GLU	-1	-0.804	-0.891	5.671	-48.313	-48.313	0.000	0.000	0.000	0.000
40	A	1237	TYR	0	0.063	0.005	9.840	0.380	0.380	0.000	0.000	0.000	0.000
41	A	1238	GLN	0	0.028	0.012	13.582	-0.103	-0.103	0.000	0.000	0.000	0.000
42	A	1239	ALA	0	0.012	0.011	10.693	0.973	0.973	0.000	0.000	0.000	0.000
43	A	1240	ALA	0	0.026	0.020	12.339	0.591	0.591	0.000	0.000	0.000	0.000
44	A	1241	VAL	0	-0.020	-0.016	13.274	1.213	1.213	0.000	0.000	0.000	0.000
45	A	1242	ASP	-1	-0.817	-0.906	14.830	-16.875	-16.875	0.000	0.000	0.000	0.000
46	A	1243	GLY	0	-0.028	-0.011	14.194	0.712	0.712	0.000	0.000	0.000	0.000
47	A	1244	ALA	0	0.044	0.013	15.058	0.768	0.768	0.000	0.000	0.000	0.000
48	A	1245	ARG	1	0.873	0.934	18.085	16.399	16.399	0.000	0.000	0.000	0.000
49	A	1246	LYS	1	0.843	0.920	15.083	19.853	19.853	0.000	0.000	0.000	0.000
50	A	1247	ALA	0	-0.032	-0.021	17.801	0.517	0.517	0.000	0.000	0.000	0.000
51	A	1248	ASN	0	-0.055	-0.016	19.628	0.649	0.649	0.000	0.000	0.000	0.000
52	A	1249	SER	0	0.011	0.016	21.951	0.587	0.587	0.000	0.000	0.000	0.000
53	A	1250	THR	0	0.067	0.024	23.259	-0.454	-0.454	0.000	0.000	0.000	0.000
54	A	1251	ARG	1	0.984	0.988	23.282	12.268	12.268	0.000	0.000	0.000	0.000
55	A	1252	THR	0	0.010	-0.003	18.569	-0.425	-0.425	0.000	0.000	0.000	0.000
56	A	1253	TRP	0	0.042	0.005	20.151	-0.832	-0.832	0.000	0.000	0.000	0.000
57	A	1254	LYS	1	0.789	0.885	22.007	10.855	10.855	0.000	0.000	0.000	0.000
58	A	1255	GLU	-1	-0.884	-0.911	17.811	-16.647	-16.647	0.000	0.000	0.000	0.000
59	A	1256	VAL	0	-0.007	-0.018	16.352	-0.339	-0.339	0.000	0.000	0.000	0.000
60	A	1257	CYS	0	-0.067	-0.018	18.574	-0.041	-0.041	0.000	0.000	0.000	0.000
61	A	1258	PHE	0	0.029	0.006	21.771	0.118	0.118	0.000	0.000	0.000	0.000
62	A	1259	ALA	0	0.061	0.041	17.271	0.029	0.029	0.000	0.000	0.000	0.000
63	A	1260	CYS	0	-0.107	-0.059	18.098	-0.393	-0.393	0.000	0.000	0.000	0.000
64	A	1261	VAL	0	0.015	0.019	19.039	0.181	0.181	0.000	0.000	0.000	0.000
65	A	1262	ASP	-1	-0.780	-0.854	20.116	-13.440	-13.440	0.000	0.000	0.000	0.000
66	A	1263	GLY	0	-0.067	-0.041	17.904	0.118	0.118	0.000	0.000	0.000	0.000
67	A	1264	LYS	1	0.800	0.885	18.843	13.987	13.987	0.000	0.000	0.000	0.000
68	A	1265	GLU	-1	-0.905	-0.932	17.047	-16.418	-16.418	0.000	0.000	0.000	0.000
69	A	1266	PHE	0	0.090	0.021	20.489	0.057	0.057	0.000	0.000	0.000	0.000
70	A	1267	ARG	1	0.964	0.978	23.252	12.398	12.398	0.000	0.000	0.000	0.000
71	A	1268	LEU	0	0.008	-0.001	17.267	0.137	0.137	0.000	0.000	0.000	0.000
72	A	1269	ALA	0	0.069	0.026	21.422	0.184	0.184	0.000	0.000	0.000	0.000
73	A	1270	GLN	0	0.046	0.032	22.788	0.304	0.304	0.000	0.000	0.000	0.000
74	A	1271	MET	0	-0.013	0.001	22.503	0.089	0.089	0.000	0.000	0.000	0.000
75	A	1272	CYS	0	-0.081	-0.031	20.797	-0.186	-0.186	0.000	0.000	0.000	0.000
76	A	1273	GLY	0	0.065	0.021	23.111	-0.116	-0.116	0.000	0.000	0.000	0.000
77	A	1274	LEU	0	-0.053	-0.033	26.309	0.449	0.449	0.000	0.000	0.000	0.000
78	A	1275	HIS	0	-0.047	-0.015	24.808	0.337	0.337	0.000	0.000	0.000	0.000
79	A	1276	ILE	0	-0.045	-0.024	24.645	0.130	0.130	0.000	0.000	0.000	0.000
80	A	1277	VAL	0	0.063	0.040	28.848	0.314	0.314	0.000	0.000	0.000	0.000
81	A	1278	VAL	0	-0.006	-0.008	31.128	0.329	0.329	0.000	0.000	0.000	0.000
82	A	1279	HIS	0	-0.018	0.002	29.086	0.412	0.412	0.000	0.000	0.000	0.000
83	A	1280	ALA	0	0.032	0.032	33.531	-0.087	-0.087	0.000	0.000	0.000	0.000
84	A	1281	ASP	-1	-0.915	-0.965	34.402	-8.620	-8.620	0.000	0.000	0.000	0.000
85	A	1282	GLU	-1	-0.894	-0.958	29.387	-10.808	-10.808	0.000	0.000	0.000	0.000
86	A	1283	LEU	0	-0.099	-0.036	32.176	-0.140	-0.140	0.000	0.000	0.000	0.000
87	A	1284	GLU	-1	-0.854	-0.924	33.739	-8.414	-8.414	0.000	0.000	0.000	0.000
88	A	1285	GLU	-1	-0.815	-0.899	28.467	-10.920	-10.920	0.000	0.000	0.000	0.000
89	A	1286	LEU	0	-0.005	-0.005	27.555	-0.269	-0.269	0.000	0.000	0.000	0.000
90	A	1287	ILE	0	0.011	-0.004	30.334	-0.167	-0.167	0.000	0.000	0.000	0.000
91	A	1288	ASN	0	-0.052	-0.060	33.062	0.050	0.050	0.000	0.000	0.000	0.000
92	A	1289	TYR	0	-0.035	-0.010	23.455	0.109	0.109	0.000	0.000	0.000	0.000
93	A	1290	TYR	0	-0.008	-0.032	25.949	-0.197	-0.197	0.000	0.000	0.000	0.000
94	A	1291	GLN	0	-0.032	-0.016	30.193	0.319	0.319	0.000	0.000	0.000	0.000
95	A	1292	ASP	-1	-0.859	-0.903	31.525	-9.298	-9.298	0.000	0.000	0.000	0.000
96	A	1293	ARG	1	0.745	0.889	25.366	11.648	11.648	0.000	0.000	0.000	0.000
97	A	1294	GLY	0	0.005	-0.019	29.764	-0.120	-0.120	0.000	0.000	0.000	0.000
98	A	1295	TYR	0	-0.030	0.003	25.646	0.049	0.049	0.000	0.000	0.000	0.000
99	A	1296	PHE	0	0.048	-0.005	31.057	-0.053	-0.053	0.000	0.000	0.000	0.000
100	A	1297	GLU	-1	-0.767	-0.880	33.393	-8.455	-8.455	0.000	0.000	0.000	0.000
101	A	1298	GLU	-1	-0.862	-0.921	28.098	-10.365	-10.365	0.000	0.000	0.000	0.000
102	A	1299	LEU	0	-0.015	0.014	31.094	0.007	0.007	0.000	0.000	0.000	0.000
103	A	1300	ILE	0	-0.021	-0.029	32.192	0.112	0.112	0.000	0.000	0.000	0.000
104	A	1301	THR	0	-0.043	-0.030	31.763	0.220	0.220	0.000	0.000	0.000	0.000
105	A	1302	MET	0	-0.085	-0.030	27.614	0.008	0.008	0.000	0.000	0.000	0.000
106	A	1303	LEU	0	0.011	-0.008	31.682	0.049	0.049	0.000	0.000	0.000	0.000
107	A	1304	GLU	-1	-0.785	-0.847	34.930	-7.992	-7.992	0.000	0.000	0.000	0.000
108	A	1305	ALA	0	-0.034	-0.010	32.438	0.144	0.144	0.000	0.000	0.000	0.000
109	A	1306	ALA	0	0.010	-0.007	33.305	0.102	0.102	0.000	0.000	0.000	0.000
110	A	1307	LEU	0	-0.024	-0.005	34.476	0.103	0.103	0.000	0.000	0.000	0.000
111	A	1308	GLY	0	-0.022	-0.003	36.926	0.181	0.181	0.000	0.000	0.000	0.000
112	A	1309	LEU	0	-0.068	-0.034	31.561	0.023	0.023	0.000	0.000	0.000	0.000
113	A	1310	GLU	-1	-0.887	-0.944	35.644	-8.277	-8.277	0.000	0.000	0.000	0.000
114	A	1311	ARG	1	0.839	0.913	31.167	9.809	9.809	0.000	0.000	0.000	0.000
115	A	1312	ALA	0	0.029	0.024	36.841	-0.091	-0.091	0.000	0.000	0.000	0.000
116	A	1313	HIS	0	0.023	-0.020	35.970	0.540	0.540	0.000	0.000	0.000	0.000
117	A	1314	MET	0	0.024	0.013	40.270	-0.018	-0.018	0.000	0.000	0.000	0.000
118	A	1315	GLY	0	0.010	0.019	40.029	0.083	0.083	0.000	0.000	0.000	0.000
119	A	1316	MET	0	-0.008	0.019	36.028	-0.108	-0.108	0.000	0.000	0.000	0.000
120	A	1317	PHE	0	0.067	0.028	38.877	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	1318	THR	0	-0.030	-0.044	42.121	0.185	0.185	0.000	0.000	0.000	0.000
122	A	1319	GLU	-1	-0.800	-0.896	38.817	-7.582	-7.582	0.000	0.000	0.000	0.000
123	A	1320	LEU	0	-0.001	0.027	38.120	-0.064	-0.064	0.000	0.000	0.000	0.000
124	A	1321	ALA	0	0.004	0.012	40.492	0.065	0.065	0.000	0.000	0.000	0.000
125	A	1322	ILE	0	0.035	0.004	42.466	0.064	0.064	0.000	0.000	0.000	0.000
126	A	1323	LEU	0	-0.007	0.012	36.808	0.080	0.080	0.000	0.000	0.000	0.000
127	A	1324	TYR	0	0.022	-0.047	39.785	0.107	0.107	0.000	0.000	0.000	0.000
128	A	1325	SER	0	-0.047	-0.035	42.909	0.130	0.130	0.000	0.000	0.000	0.000
129	A	1326	LYS	1	0.890	0.958	39.994	7.916	7.916	0.000	0.000	0.000	0.000
130	A	1327	PHE	0	-0.035	-0.024	38.968	-0.128	-0.128	0.000	0.000	0.000	0.000
131	A	1328	LYS	1	0.755	0.873	38.022	8.086	8.086	0.000	0.000	0.000	0.000
132	A	1329	PRO	0	0.086	0.042	43.527	0.037	0.037	0.000	0.000	0.000	0.000
133	A	1330	GLN	0	-0.016	-0.011	45.456	0.033	0.033	0.000	0.000	0.000	0.000
134	A	1331	LYS	1	0.870	0.928	39.851	7.979	7.979	0.000	0.000	0.000	0.000
135	A	1332	MET	0	-0.064	-0.008	45.858	-0.011	-0.011	0.000	0.000	0.000	0.000
136	A	1333	ARG	1	0.816	0.896	47.146	5.956	5.956	0.000	0.000	0.000	0.000
137	A	1334	GLU	-1	-0.923	-0.968	47.254	-6.777	-6.777	0.000	0.000	0.000	0.000
138	A	1335	HIS	0	0.016	0.014	42.647	-0.047	-0.047	0.000	0.000	0.000	0.000
139	A	1336	LEU	0	-0.002	-0.004	46.817	0.004	0.004	0.000	0.000	0.000	0.000
140	A	1337	GLU	-1	-0.872	-0.933	49.645	-5.819	-5.819	0.000	0.000	0.000	0.000
141	A	1338	LEU	0	-0.024	0.001	46.710	0.075	0.075	0.000	0.000	0.000	0.000
142	A	1339	PHE	0	-0.030	-0.034	43.883	-0.008	-0.008	0.000	0.000	0.000	0.000
143	A	1340	TRP	0	0.033	0.014	47.698	-0.050	-0.050	0.000	0.000	0.000	0.000
144	A	1341	SER	0	-0.007	-0.004	50.393	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	1342	ARG	1	0.847	0.938	42.308	7.290	7.290	0.000	0.000	0.000	0.000
146	A	1343	VAL	0	0.024	0.013	45.356	-0.212	-0.212	0.000	0.000	0.000	0.000
147	A	1344	ASN	0	0.014	0.008	46.482	0.257	0.257	0.000	0.000	0.000	0.000
148	A	1345	ILE	0	0.064	0.021	48.323	-0.044	-0.044	0.000	0.000	0.000	0.000
149	A	1346	PRO	0	0.042	0.023	51.330	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	1347	LYS	1	0.799	0.888	42.359	7.482	7.482	0.000	0.000	0.000	0.000
151	A	1348	VAL	0	0.039	0.003	46.607	-0.037	-0.037	0.000	0.000	0.000	0.000
152	A	1349	LEU	0	0.026	0.037	48.959	0.007	0.007	0.000	0.000	0.000	0.000
153	A	1350	ARG	1	0.884	0.948	50.633	6.035	6.035	0.000	0.000	0.000	0.000
154	A	1351	ALA	0	0.021	-0.001	47.043	-0.015	-0.015	0.000	0.000	0.000	0.000
155	A	1352	ALA	0	0.036	0.014	49.066	-0.055	-0.055	0.000	0.000	0.000	0.000
156	A	1353	GLU	-1	-0.939	-0.970	51.363	-5.554	-5.554	0.000	0.000	0.000	0.000
157	A	1354	GLN	0	-0.044	-0.023	49.336	0.134	0.134	0.000	0.000	0.000	0.000
158	A	1355	ALA	0	0.005	0.016	48.701	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	1356	HIS	0	-0.072	-0.034	50.704	0.038	0.038	0.000	0.000	0.000	0.000
160	A	1357	LEU	0	0.031	0.022	48.942	0.018	0.018	0.000	0.000	0.000	0.000
161	A	1358	TRP	0	0.017	-0.007	53.670	0.039	0.039	0.000	0.000	0.000	0.000
162	A	1359	ALA	0	0.020	0.016	55.959	0.070	0.070	0.000	0.000	0.000	0.000
163	A	1360	GLU	-1	-0.805	-0.912	51.503	-5.957	-5.957	0.000	0.000	0.000	0.000
164	A	1361	LEU	0	-0.008	0.000	54.654	0.019	0.019	0.000	0.000	0.000	0.000
165	A	1362	VAL	0	-0.037	-0.012	56.042	0.055	0.055	0.000	0.000	0.000	0.000
166	A	1363	PHE	0	-0.008	0.007	53.530	0.063	0.063	0.000	0.000	0.000	0.000
167	A	1364	LEU	0	0.034	0.009	51.300	0.023	0.023	0.000	0.000	0.000	0.000
168	A	1365	TYR	0	-0.043	-0.030	55.887	0.056	0.056	0.000	0.000	0.000	0.000
169	A	1366	ASP	-1	-0.889	-0.930	58.941	-5.204	-5.204	0.000	0.000	0.000	0.000
170	A	1367	LYS	1	0.873	0.944	55.710	5.581	5.581	0.000	0.000	0.000	0.000
171	A	1368	TYR	0	-0.135	-0.073	56.077	-0.034	-0.034	0.000	0.000	0.000	0.000
172	A	1369	GLU	-1	-0.844	-0.893	57.982	-5.067	-5.067	0.000	0.000	0.000	0.000
173	A	1370	GLU	-1	-0.907	-0.953	58.901	-5.414	-5.414	0.000	0.000	0.000	0.000
174	A	1371	TYR	0	0.003	-0.073	62.282	0.026	0.026	0.000	0.000	0.000	0.000
175	A	1372	ASP	-1	-0.771	-0.882	65.058	-4.702	-4.702	0.000	0.000	0.000	0.000
176	A	1373	ASN	0	0.020	0.010	60.642	0.112	0.112	0.000	0.000	0.000	0.000
177	A	1374	ALA	0	0.020	0.035	62.106	-0.024	-0.024	0.000	0.000	0.000	0.000
178	A	1375	ILE	0	0.019	0.005	63.056	0.008	0.008	0.000	0.000	0.000	0.000
179	A	1376	ILE	0	-0.023	-0.019	64.983	0.030	0.030	0.000	0.000	0.000	0.000
180	A	1377	THR	0	-0.034	-0.024	59.845	-0.012	-0.012	0.000	0.000	0.000	0.000
181	A	1378	MET	0	-0.081	-0.034	63.239	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1379	MET	0	-0.047	-0.020	64.838	0.033	0.033	0.000	0.000	0.000	0.000
183	A	1380	ASN	0	-0.012	0.000	64.153	0.110	0.110	0.000	0.000	0.000	0.000
184	A	1381	HIS	1	0.853	0.940	60.610	5.268	5.268	0.000	0.000	0.000	0.000
185	A	1382	PRO	0	0.027	0.001	62.860	-0.054	-0.054	0.000	0.000	0.000	0.000
186	A	1383	THR	0	-0.019	-0.009	62.098	0.013	0.013	0.000	0.000	0.000	0.000
187	A	1384	ASP	-1	-0.899	-0.945	58.391	-5.452	-5.452	0.000	0.000	0.000	0.000
188	A	1385	ALA	0	0.040	0.019	60.494	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	1386	TRP	0	-0.027	0.001	61.388	0.010	0.010	0.000	0.000	0.000	0.000
190	A	1387	LYS	1	0.900	0.937	61.326	5.177	5.177	0.000	0.000	0.000	0.000
191	A	1388	GLU	-1	-0.871	-0.936	65.939	-4.451	-4.451	0.000	0.000	0.000	0.000
192	A	1389	GLY	0	0.020	0.001	68.616	0.042	0.042	0.000	0.000	0.000	0.000
193	A	1390	GLN	0	0.102	0.047	61.461	0.012	0.012	0.000	0.000	0.000	0.000
194	A	1391	PHE	0	-0.006	-0.005	66.808	0.004	0.004	0.000	0.000	0.000	0.000
195	A	1392	LYS	1	0.859	0.905	68.788	4.437	4.437	0.000	0.000	0.000	0.000
196	A	1393	ASP	-1	-0.893	-0.922	67.758	-4.675	-4.675	0.000	0.000	0.000	0.000
197	A	1394	ILE	0	-0.056	-0.043	63.715	0.009	0.009	0.000	0.000	0.000	0.000
198	A	1395	ILE	0	-0.012	-0.011	68.043	0.033	0.033	0.000	0.000	0.000	0.000
199	A	1396	THR	0	-0.007	-0.001	71.016	0.054	0.054	0.000	0.000	0.000	0.000
200	A	1397	LYS	1	0.872	0.937	65.815	4.940	4.940	0.000	0.000	0.000	0.000
201	A	1398	VAL	0	-0.034	0.016	69.023	-0.015	-0.015	0.000	0.000	0.000	0.000
202	A	1399	ALA	0	0.033	0.024	69.747	0.075	0.075	0.000	0.000	0.000	0.000
203	A	1400	ASN	0	-0.016	-0.020	71.152	0.144	0.144	0.000	0.000	0.000	0.000
204	A	1401	VAL	0	0.048	0.012	73.072	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	1402	GLU	-1	-0.771	-0.826	75.348	-4.081	-4.081	0.000	0.000	0.000	0.000
206	A	1403	LEU	0	-0.009	-0.025	69.465	0.020	0.020	0.000	0.000	0.000	0.000
207	A	1404	TYR	0	0.032	0.019	73.826	-0.016	-0.016	0.000	0.000	0.000	0.000
208	A	1405	TYR	0	0.038	0.022	76.375	0.028	0.028	0.000	0.000	0.000	0.000
209	A	1406	ARG	1	0.911	0.972	68.647	4.634	4.634	0.000	0.000	0.000	0.000
210	A	1407	ALA	0	0.025	0.010	73.243	-0.033	-0.033	0.000	0.000	0.000	0.000
211	A	1408	ILE	0	-0.037	-0.022	74.612	0.007	0.007	0.000	0.000	0.000	0.000
212	A	1409	GLN	0	0.041	0.038	76.931	0.068	0.068	0.000	0.000	0.000	0.000
213	A	1410	PHE	0	0.024	0.015	69.494	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	1411	TYR	0	0.027	-0.007	71.794	-0.028	-0.028	0.000	0.000	0.000	0.000
215	A	1412	LEU	0	-0.042	-0.015	75.821	0.026	0.026	0.000	0.000	0.000	0.000
216	A	1413	GLU	-1	-0.963	-0.970	76.594	-4.202	-4.202	0.000	0.000	0.000	0.000
217	A	1414	PHE	0	-0.037	-0.016	73.234	-0.018	-0.018	0.000	0.000	0.000	0.000
218	A	1415	LYS	1	0.822	0.921	69.816	4.542	4.542	0.000	0.000	0.000	0.000
219	A	1416	PRO	0	0.090	0.033	75.863	0.011	0.011	0.000	0.000	0.000	0.000
220	A	1417	LEU	0	-0.009	-0.015	78.198	0.028	0.028	0.000	0.000	0.000	0.000
221	A	1418	LEU	0	0.004	0.012	73.245	0.006	0.006	0.000	0.000	0.000	0.000
222	A	1419	LEU	0	0.000	0.006	77.321	-0.014	-0.014	0.000	0.000	0.000	0.000
223	A	1420	ASN	0	0.015	-0.018	79.306	0.046	0.046	0.000	0.000	0.000	0.000
224	A	1421	ASP	-1	-0.881	-0.936	77.650	-4.103	-4.103	0.000	0.000	0.000	0.000
225	A	1422	LEU	0	-0.040	-0.012	74.342	-0.027	-0.027	0.000	0.000	0.000	0.000
226	A	1423	LEU	0	0.011	-0.001	77.400	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	1424	MET	0	-0.050	-0.019	80.228	0.030	0.030	0.000	0.000	0.000	0.000
228	A	1425	VAL	0	-0.008	0.001	74.947	0.018	0.018	0.000	0.000	0.000	0.000
229	A	1426	LEU	0	-0.039	-0.009	75.542	-0.014	-0.014	0.000	0.000	0.000	0.000
230	A	1427	SER	0	-0.001	-0.023	78.893	0.042	0.042	0.000	0.000	0.000	0.000
231	A	1428	PRO	0	-0.020	-0.009	80.003	0.037	0.037	0.000	0.000	0.000	0.000
232	A	1429	ARG	1	0.819	0.909	73.693	4.364	4.364	0.000	0.000	0.000	0.000
233	A	1430	LEU	0	-0.050	-0.003	80.855	-0.008	-0.008	0.000	0.000	0.000	0.000
234	A	1431	ASP	-1	-0.815	-0.915	82.502	-3.689	-3.689	0.000	0.000	0.000	0.000
235	A	1432	HIS	0	0.097	0.045	85.071	0.026	0.026	0.000	0.000	0.000	0.000
236	A	1433	THR	0	0.027	0.042	87.582	0.032	0.032	0.000	0.000	0.000	0.000
237	A	1434	ARG	1	0.774	0.862	80.305	4.006	4.006	0.000	0.000	0.000	0.000
238	A	1435	ALA	0	-0.032	-0.017	84.661	-0.012	-0.012	0.000	0.000	0.000	0.000
239	A	1436	VAL	0	0.016	0.000	85.863	-0.002	-0.002	0.000	0.000	0.000	0.000
240	A	1437	ASN	0	-0.064	-0.045	89.124	0.036	0.036	0.000	0.000	0.000	0.000
241	A	1438	TYR	0	-0.036	-0.020	80.948	0.027	0.027	0.000	0.000	0.000	0.000
242	A	1439	PHE	0	0.114	0.039	82.583	0.006	0.006	0.000	0.000	0.000	0.000
243	A	1440	SER	0	-0.003	0.010	87.285	0.025	0.025	0.000	0.000	0.000	0.000
244	A	1441	LYS	1	0.926	0.969	88.674	3.625	3.625	0.000	0.000	0.000	0.000
245	A	1442	VAL	0	-0.036	-0.014	84.114	0.015	0.015	0.000	0.000	0.000	0.000
246	A	1443	LYS	1	0.860	0.926	87.567	3.577	3.577	0.000	0.000	0.000	0.000
247	A	1444	GLN	0	0.030	0.004	84.793	0.001	0.001	0.000	0.000	0.000	0.000
248	A	1445	LEU	0	-0.009	-0.008	88.011	-0.020	-0.020	0.000	0.000	0.000	0.000
249	A	1446	PRO	0	0.017	0.005	90.243	-0.002	-0.002	0.000	0.000	0.000	0.000
250	A	1447	LEU	0	-0.024	0.012	82.913	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	1448	VAL	0	0.011	0.019	84.348	-0.028	-0.028	0.000	0.000	0.000	0.000
252	A	1449	LYS	1	0.876	0.918	86.837	3.472	3.472	0.000	0.000	0.000	0.000
253	A	1450	PRO	0	-0.024	-0.022	86.008	0.024	0.024	0.000	0.000	0.000	0.000
254	A	1451	TYR	0	0.037	-0.007	84.806	0.010	0.010	0.000	0.000	0.000	0.000
255	A	1452	LEU	0	0.046	0.042	86.815	0.015	0.015	0.000	0.000	0.000	0.000
256	A	1453	ARG	1	0.936	0.980	90.193	3.465	3.465	0.000	0.000	0.000	0.000
257	A	1454	SER	0	-0.077	-0.055	86.855	0.003	0.003	0.000	0.000	0.000	0.000
258	A	1455	VAL	0	0.024	0.018	87.226	-0.007	-0.007	0.000	0.000	0.000	0.000
259	A	1456	GLN	0	-0.016	-0.048	89.912	0.008	0.008	0.000	0.000	0.000	0.000
260	A	1457	ASN	0	-0.067	-0.024	90.535	0.024	0.024	0.000	0.000	0.000	0.000
261	A	1458	HIS	0	-0.012	-0.004	88.529	0.023	0.023	0.000	0.000	0.000	0.000
262	A	1459	ASN	0	-0.038	-0.034	93.601	0.015	0.015	0.000	0.000	0.000	0.000
263	A	1460	ASN	0	0.033	0.012	92.000	0.039	0.039	0.000	0.000	0.000	0.000
264	A	1461	LYS	1	0.936	0.957	95.178	3.245	3.245	0.000	0.000	0.000	0.000
265	A	1462	SER	0	-0.037	-0.029	93.010	-0.007	-0.007	0.000	0.000	0.000	0.000
266	A	1463	VAL	0	0.032	0.018	91.363	-0.005	-0.005	0.000	0.000	0.000	0.000
267	A	1464	ASN	0	0.069	0.059	94.126	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	1465	GLU	-1	-0.809	-0.887	97.618	-3.229	-3.229	0.000	0.000	0.000	0.000
269	A	1466	SER	0	-0.060	-0.023	93.430	0.004	0.004	0.000	0.000	0.000	0.000
270	A	1467	LEU	0	-0.013	-0.024	93.628	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	1468	ASN	0	0.062	0.033	95.945	-0.002	-0.002	0.000	0.000	0.000	0.000
272	A	1469	ASN	0	0.007	0.001	97.993	0.060	0.060	0.000	0.000	0.000	0.000
273	A	1470	LEU	0	-0.017	0.015	92.783	0.010	0.010	0.000	0.000	0.000	0.000
274	A	1471	PHE	0	0.046	0.010	96.373	0.007	0.007	0.000	0.000	0.000	0.000
275	A	1472	ILE	0	-0.022	-0.009	99.753	0.029	0.029	0.000	0.000	0.000	0.000
276	A	1473	THR	0	-0.073	-0.034	98.226	0.013	0.013	0.000	0.000	0.000	0.000
277	A	1474	GLU	-1	-0.863	-0.898	95.957	-3.413	-3.413	0.000	0.000	0.000	0.000
278	A	1475	GLU	-1	-0.905	-0.978	99.752	-3.094	-3.094	0.000	0.000	0.000	0.000
279	A	1476	ASP	-1	-0.855	-0.915	99.710	-3.228	-3.228	0.000	0.000	0.000	0.000
280	A	1477	TYR	0	-0.008	-0.044	102.308	-0.012	-0.012	0.000	0.000	0.000	0.000
281	A	1478	GLN	0	-0.032	-0.008	103.790	0.029	0.029	0.000	0.000	0.000	0.000
282	A	1479	ALA	0	-0.020	-0.003	99.568	0.000	0.000	0.000	0.000	0.000	0.000
283	A	1480	LEU	0	-0.004	-0.004	101.629	-0.011	-0.011	0.000	0.000	0.000	0.000
284	A	1481	ARG	1	0.807	0.885	103.213	2.989	2.989	0.000	0.000	0.000	0.000
285	A	1482	THR	0	0.029	-0.002	101.462	0.007	0.007	0.000	0.000	0.000	0.000
286	A	1483	SER	0	-0.055	-0.019	100.155	-0.018	-0.018	0.000	0.000	0.000	0.000
287	A	1484	ILE	0	-0.068	-0.024	101.530	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	1485	ASP	-1	-0.789	-0.855	104.306	-2.995	-2.995	0.000	0.000	0.000	0.000
289	A	1486	ALA	0	-0.071	-0.029	100.691	0.006	0.006	0.000	0.000	0.000	0.000
290	A	1487	TYR	0	-0.051	-0.035	96.808	-0.030	-0.030	0.000	0.000	0.000	0.000
291	A	1488	ASP	-1	-0.813	-0.902	101.184	-3.157	-3.157	0.000	0.000	0.000	0.000
292	A	1489	ASN	0	-0.055	-0.016	98.372	0.040	0.040	0.000	0.000	0.000	0.000
293	A	1490	PHE	0	-0.024	-0.035	100.517	-0.036	-0.036	0.000	0.000	0.000	0.000
294	A	1491	ASP	-1	-0.826	-0.882	102.821	-3.024	-3.024	0.000	0.000	0.000	0.000
295	A	1492	ASN	0	0.037	0.009	105.643	-0.011	-0.011	0.000	0.000	0.000	0.000
296	A	1493	ILE	0	0.069	0.045	108.289	0.019	0.019	0.000	0.000	0.000	0.000
297	A	1494	SER	0	-0.010	-0.018	106.326	0.016	0.016	0.000	0.000	0.000	0.000
298	A	1495	LEU	0	-0.050	-0.020	104.267	0.005	0.005	0.000	0.000	0.000	0.000
299	A	1496	ALA	0	0.019	0.012	107.385	0.009	0.009	0.000	0.000	0.000	0.000
300	A	1497	GLN	0	0.002	-0.014	110.913	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	1498	ARG	1	0.865	0.945	101.968	3.170	3.170	0.000	0.000	0.000	0.000
302	A	1499	LEU	0	-0.008	-0.022	106.503	0.002	0.002	0.000	0.000	0.000	0.000
303	A	1500	GLU	-1	-0.984	-0.984	110.135	-2.788	-2.788	0.000	0.000	0.000	0.000
304	A	1501	LYS	1	0.820	0.891	111.673	2.929	2.929	0.000	0.000	0.000	0.000
305	A	1502	HIS	0	-0.023	0.007	106.079	0.025	0.025	0.000	0.000	0.000	0.000
306	A	1503	GLU	-1	-0.899	-0.957	109.451	-2.933	-2.933	0.000	0.000	0.000	0.000
307	A	1504	LEU	0	-0.001	0.009	107.435	0.028	0.028	0.000	0.000	0.000	0.000
308	A	1505	ILE	0	-0.001	-0.022	111.514	0.006	0.006	0.000	0.000	0.000	0.000
309	A	1506	GLU	-1	-0.870	-0.927	109.792	-2.937	-2.937	0.000	0.000	0.000	0.000
310	A	1507	PHE	0	0.042	0.019	104.428	-0.004	-0.004	0.000	0.000	0.000	0.000
311	A	1508	ARG	1	0.948	0.993	110.425	2.806	2.806	0.000	0.000	0.000	0.000
312	A	1509	ARG	1	0.912	0.955	113.736	2.841	2.841	0.000	0.000	0.000	0.000
313	A	1510	ILE	0	0.011	0.013	107.731	0.013	0.013	0.000	0.000	0.000	0.000
314	A	1511	ALA	0	0.024	0.023	111.770	0.001	0.001	0.000	0.000	0.000	0.000
315	A	1512	ALA	0	-0.016	-0.010	112.768	0.013	0.013	0.000	0.000	0.000	0.000
316	A	1513	TYR	0	-0.122	-0.088	109.615	0.034	0.034	0.000	0.000	0.000	0.000
317	A	1514	LEU	0	-0.015	-0.005	108.209	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1515	PHE	0	-0.017	-0.013	112.392	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	1516	LYS	1	0.921	0.985	115.413	2.757	2.757	0.000	0.000	0.000	0.000

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