FMO DATABASE

FMODB ID: 2LN2R

Calculation Name: 1NTY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1NTY

Chain ID: A

ChEMBL ID:

UniProt ID: O75962

Base Structure: X-ray

Registration Date: 2023-09-27

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	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	305
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4445205.662973
FMO2-HF: Nuclear repulsion	4319099.363265
FMO2-HF: Total energy	-126106.299708
FMO2-MP2: Total energy	-126470.284506

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:1231:ALA)

Summations of interaction energy for fragment #1(A:1231:ALA)

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.
-9.296	-4.123	1.73	-3.024	-3.877	-0.014

Interaction energy analysis for fragmet #1(A:1231:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.025 / q_NPA : 0.015

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	1233	ARG	1	0.837	0.902	3.900	-2.838	-1.053	-0.009	-0.891	-0.884	0.002
4	A	1234	LYS	1	0.856	0.891	2.453	-2.464	-1.269	0.615	-0.583	-1.226	-0.001
5	A	1235	GLU	-1	-0.892	-0.953	2.664	-6.032	-3.965	1.125	-1.547	-1.645	-0.015
6	A	1236	PHE	0	-0.043	-0.031	5.921	0.494	0.494	0.000	0.000	0.000	0.000
7	A	1237	ILE	0	-0.025	0.000	7.532	0.055	0.055	0.000	0.000	0.000	0.000
8	A	1238	MET	0	0.027	0.029	8.359	0.077	0.077	0.000	0.000	0.000	0.000
9	A	1239	ALA	0	0.006	0.005	9.926	0.054	0.054	0.000	0.000	0.000	0.000
10	A	1240	GLU	-1	-0.811	-0.908	11.828	0.120	0.120	0.000	0.000	0.000	0.000
11	A	1241	LEU	0	0.004	0.022	12.681	0.031	0.031	0.000	0.000	0.000	0.000
12	A	1242	ILE	0	0.054	0.022	13.176	0.028	0.028	0.000	0.000	0.000	0.000
13	A	1243	GLN	0	-0.040	-0.016	15.844	0.022	0.022	0.000	0.000	0.000	0.000
14	A	1244	THR	0	-0.012	-0.036	17.233	0.023	0.023	0.000	0.000	0.000	0.000
15	A	1245	GLU	-1	-0.743	-0.819	18.641	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	1246	LYS	1	0.846	0.912	17.974	0.218	0.218	0.000	0.000	0.000	0.000
17	A	1247	ALA	0	-0.023	-0.001	21.994	0.008	0.008	0.000	0.000	0.000	0.000
18	A	1248	TYR	0	0.022	-0.007	23.165	0.011	0.011	0.000	0.000	0.000	0.000
19	A	1249	VAL	0	0.016	0.002	24.240	0.006	0.006	0.000	0.000	0.000	0.000
20	A	1250	ARG	1	0.849	0.914	26.424	0.054	0.054	0.000	0.000	0.000	0.000
21	A	1251	ASP	-1	-0.765	-0.890	27.641	-0.011	-0.011	0.000	0.000	0.000	0.000
22	A	1252	LEU	0	-0.013	-0.014	28.506	0.004	0.004	0.000	0.000	0.000	0.000
23	A	1253	ARG	1	0.784	0.868	30.789	0.039	0.039	0.000	0.000	0.000	0.000
24	A	1254	GLU	-1	-0.813	-0.900	32.346	-0.034	-0.034	0.000	0.000	0.000	0.000
25	A	1255	CYS	0	-0.070	-0.009	33.562	0.005	0.005	0.000	0.000	0.000	0.000
26	A	1256	MET	0	-0.029	-0.014	33.401	0.002	0.002	0.000	0.000	0.000	0.000
27	A	1257	ASP	-1	-0.804	-0.869	36.430	-0.032	-0.032	0.000	0.000	0.000	0.000
28	A	1258	THR	0	-0.008	-0.013	37.691	0.002	0.002	0.000	0.000	0.000	0.000
29	A	1259	TYR	0	-0.014	-0.035	37.562	0.002	0.002	0.000	0.000	0.000	0.000
30	A	1260	LEU	0	-0.002	0.005	39.087	0.002	0.002	0.000	0.000	0.000	0.000
31	A	1261	TRP	0	0.029	0.036	41.416	0.001	0.001	0.000	0.000	0.000	0.000
32	A	1262	GLU	-1	-0.778	-0.915	43.308	-0.011	-0.011	0.000	0.000	0.000	0.000
33	A	1263	MET	0	-0.095	-0.024	44.878	0.001	0.001	0.000	0.000	0.000	0.000
34	A	1264	THR	0	-0.044	-0.035	44.233	0.000	0.000	0.000	0.000	0.000	0.000
35	A	1265	SER	0	-0.115	-0.065	46.502	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	1266	GLY	0	0.013	0.043	48.002	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	1267	VAL	0	-0.069	-0.046	49.071	0.000	0.000	0.000	0.000	0.000	0.000
38	A	1268	GLU	-1	-0.818	-0.860	48.926	-0.006	-0.006	0.000	0.000	0.000	0.000
39	A	1269	GLU	-1	-0.958	-0.989	52.085	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	1270	ILE	0	-0.018	0.004	49.455	0.001	0.001	0.000	0.000	0.000	0.000
41	A	1271	PRO	0	0.024	0.023	50.263	0.000	0.000	0.000	0.000	0.000	0.000
42	A	1272	PRO	0	0.029	0.002	52.308	0.000	0.000	0.000	0.000	0.000	0.000
43	A	1273	GLY	0	-0.017	-0.008	52.231	0.000	0.000	0.000	0.000	0.000	0.000
44	A	1274	ILE	0	0.006	-0.012	46.789	0.001	0.001	0.000	0.000	0.000	0.000
45	A	1275	VAL	0	-0.018	0.002	48.739	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	1276	ASN	0	-0.031	-0.025	49.241	0.002	0.002	0.000	0.000	0.000	0.000
47	A	1277	LYS	1	0.861	0.946	47.425	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	1278	GLU	-1	-0.783	-0.905	43.334	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	1279	LEU	0	-0.017	-0.010	41.061	0.000	0.000	0.000	0.000	0.000	0.000
50	A	1280	ILE	0	0.012	0.013	41.439	0.001	0.001	0.000	0.000	0.000	0.000
51	A	1281	ILE	0	-0.011	0.007	40.620	0.002	0.002	0.000	0.000	0.000	0.000
52	A	1282	PHE	0	0.040	0.002	37.306	0.002	0.002	0.000	0.000	0.000	0.000
53	A	1283	GLY	0	0.047	0.032	36.784	0.000	0.000	0.000	0.000	0.000	0.000
54	A	1284	ASN	0	-0.062	-0.042	33.643	0.000	0.000	0.000	0.000	0.000	0.000
55	A	1285	MET	0	0.036	0.015	32.363	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	1286	GLN	0	0.000	-0.017	32.883	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	1287	GLU	-1	-0.821	-0.900	32.718	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	1288	ILE	0	-0.002	-0.011	28.216	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	1289	TYR	0	-0.006	-0.012	28.632	-0.004	-0.004	0.000	0.000	0.000	0.000
60	A	1290	GLU	-1	-0.891	-0.942	29.216	-0.040	-0.040	0.000	0.000	0.000	0.000
61	A	1291	PHE	0	-0.026	-0.013	24.420	-0.009	-0.009	0.000	0.000	0.000	0.000
62	A	1292	HIS	0	0.014	0.012	22.809	0.001	0.001	0.000	0.000	0.000	0.000
63	A	1293	ASN	0	-0.008	0.003	24.746	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	1294	ASN	0	-0.014	-0.013	26.764	-0.014	-0.014	0.000	0.000	0.000	0.000
65	A	1295	ILE	0	-0.023	-0.001	24.272	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	1296	PHE	0	0.010	0.007	19.125	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	1297	LEU	0	0.024	0.010	19.552	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	1298	LYS	1	0.895	0.936	19.314	0.083	0.083	0.000	0.000	0.000	0.000
69	A	1299	GLU	-1	-0.845	-0.902	19.610	-0.136	-0.136	0.000	0.000	0.000	0.000
70	A	1300	LEU	0	0.013	0.001	15.414	-0.022	-0.022	0.000	0.000	0.000	0.000
71	A	1301	GLU	-1	-0.833	-0.926	14.764	-0.249	-0.249	0.000	0.000	0.000	0.000
72	A	1302	LYS	1	0.785	0.895	15.265	0.107	0.107	0.000	0.000	0.000	0.000
73	A	1303	TYR	0	0.004	-0.009	11.641	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	1304	GLU	-1	-0.913	-0.945	10.368	-0.584	-0.584	0.000	0.000	0.000	0.000
75	A	1305	GLN	0	-0.109	-0.065	7.699	-0.194	-0.194	0.000	0.000	0.000	0.000
76	A	1306	LEU	0	-0.022	-0.007	7.729	-0.126	-0.126	0.000	0.000	0.000	0.000
77	A	1307	PRO	0	0.027	0.010	4.832	0.195	0.195	0.000	0.000	0.000	0.000
78	A	1308	GLU	-1	-0.788	-0.909	5.114	-0.569	-0.443	-0.001	-0.003	-0.122	0.000
79	A	1309	ASP	-1	-0.891	-0.947	7.931	-0.132	-0.132	0.000	0.000	0.000	0.000
80	A	1310	VAL	0	-0.018	-0.017	10.794	0.030	0.030	0.000	0.000	0.000	0.000
81	A	1311	GLY	0	0.030	0.014	12.692	0.023	0.023	0.000	0.000	0.000	0.000
82	A	1312	HIS	1	0.892	0.933	14.676	0.063	0.063	0.000	0.000	0.000	0.000
83	A	1313	CYS	0	-0.072	0.001	15.425	-0.010	-0.010	0.000	0.000	0.000	0.000
84	A	1314	PHE	0	0.017	-0.020	15.220	0.006	0.006	0.000	0.000	0.000	0.000
85	A	1315	VAL	0	0.019	0.019	19.117	0.006	0.006	0.000	0.000	0.000	0.000
86	A	1316	THR	0	-0.072	-0.045	20.304	-0.003	-0.003	0.000	0.000	0.000	0.000
87	A	1317	TRP	0	-0.025	-0.025	21.595	0.003	0.003	0.000	0.000	0.000	0.000
88	A	1318	ALA	0	0.022	0.017	24.263	0.003	0.003	0.000	0.000	0.000	0.000
89	A	1319	ASP	-1	-0.885	-0.944	25.384	0.003	0.003	0.000	0.000	0.000	0.000
90	A	1320	LYS	1	0.841	0.916	27.359	0.023	0.023	0.000	0.000	0.000	0.000
91	A	1321	PHE	0	0.015	-0.001	21.913	0.002	0.002	0.000	0.000	0.000	0.000
92	A	1322	GLN	0	0.029	0.020	27.346	0.009	0.009	0.000	0.000	0.000	0.000
93	A	1323	MET	0	-0.054	-0.003	29.279	0.001	0.001	0.000	0.000	0.000	0.000
94	A	1324	TYR	0	-0.001	-0.018	25.480	0.003	0.003	0.000	0.000	0.000	0.000
95	A	1325	VAL	0	0.020	0.030	30.259	0.004	0.004	0.000	0.000	0.000	0.000
96	A	1326	THR	0	-0.043	-0.026	32.338	0.003	0.003	0.000	0.000	0.000	0.000
97	A	1327	TYR	0	-0.020	-0.015	32.129	0.000	0.000	0.000	0.000	0.000	0.000
98	A	1328	CYS	0	-0.058	-0.048	31.029	0.003	0.003	0.000	0.000	0.000	0.000
99	A	1329	LYS	1	0.917	0.960	33.886	-0.018	-0.018	0.000	0.000	0.000	0.000
100	A	1330	ASN	0	0.003	0.005	37.212	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	1331	LYS	1	0.867	0.937	34.342	-0.025	-0.025	0.000	0.000	0.000	0.000
102	A	1332	PRO	0	0.005	0.009	37.480	0.000	0.000	0.000	0.000	0.000	0.000
103	A	1333	ASP	-1	-0.856	-0.925	40.289	0.019	0.019	0.000	0.000	0.000	0.000
104	A	1334	SER	0	-0.075	-0.046	39.225	0.000	0.000	0.000	0.000	0.000	0.000
105	A	1335	THR	0	-0.038	-0.046	39.014	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	1336	GLN	0	-0.022	-0.024	41.228	0.001	0.001	0.000	0.000	0.000	0.000
107	A	1337	LEU	0	-0.026	-0.001	44.541	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	1338	ILE	0	0.019	0.000	40.738	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	1339	LEU	0	-0.026	-0.007	44.189	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	1340	GLU	-1	-0.878	-0.937	45.972	0.016	0.016	0.000	0.000	0.000	0.000
111	A	1341	HIS	1	0.735	0.863	48.614	-0.013	-0.013	0.000	0.000	0.000	0.000
112	A	1342	ALA	0	0.035	0.036	46.447	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	1343	GLY	0	-0.004	-0.002	48.440	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	1344	SER	0	-0.015	-0.032	47.393	0.001	0.001	0.000	0.000	0.000	0.000
115	A	1345	TYR	0	0.057	0.033	46.137	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	1346	PHE	0	0.041	-0.010	42.490	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	1347	ASP	-1	-0.852	-0.925	43.507	0.008	0.008	0.000	0.000	0.000	0.000
118	A	1348	GLU	-1	-0.900	-0.925	44.627	0.001	0.001	0.000	0.000	0.000	0.000
119	A	1349	ILE	0	-0.005	0.004	43.007	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	1350	GLN	0	-0.044	-0.025	38.397	0.000	0.000	0.000	0.000	0.000	0.000
121	A	1351	GLN	0	-0.094	-0.055	42.323	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	1352	ARG	1	0.776	0.856	44.823	0.005	0.005	0.000	0.000	0.000	0.000
123	A	1353	HIS	0	-0.035	-0.024	42.190	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	1354	GLY	0	-0.024	-0.003	41.408	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	1355	LEU	0	-0.031	-0.002	37.731	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	1356	ALA	0	0.018	-0.002	34.117	0.003	0.003	0.000	0.000	0.000	0.000
127	A	1357	ASN	0	-0.046	-0.005	30.972	0.009	0.009	0.000	0.000	0.000	0.000
128	A	1358	SER	0	0.096	0.063	34.904	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	1359	ILE	0	0.065	0.022	36.107	0.000	0.000	0.000	0.000	0.000	0.000
130	A	1360	SER	0	0.000	0.004	36.481	0.000	0.000	0.000	0.000	0.000	0.000
131	A	1361	SER	0	-0.047	-0.019	32.129	0.005	0.005	0.000	0.000	0.000	0.000
132	A	1362	TYR	0	0.061	0.003	31.844	0.004	0.004	0.000	0.000	0.000	0.000
133	A	1363	LEU	0	0.042	0.033	32.079	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1364	ILE	0	-0.054	-0.002	30.271	0.004	0.004	0.000	0.000	0.000	0.000
135	A	1365	LYS	1	0.828	0.931	27.695	0.006	0.006	0.000	0.000	0.000	0.000
136	A	1366	PRO	0	0.023	0.018	26.675	0.003	0.003	0.000	0.000	0.000	0.000
137	A	1367	VAL	0	0.036	0.012	26.627	0.004	0.004	0.000	0.000	0.000	0.000
138	A	1368	GLN	0	-0.019	-0.010	25.193	0.005	0.005	0.000	0.000	0.000	0.000
139	A	1369	ARG	1	0.802	0.908	18.048	0.040	0.040	0.000	0.000	0.000	0.000
140	A	1370	ILE	0	0.041	0.029	21.568	0.007	0.007	0.000	0.000	0.000	0.000
141	A	1371	THR	0	-0.059	-0.041	21.743	0.018	0.018	0.000	0.000	0.000	0.000
142	A	1372	LYS	1	0.815	0.901	15.521	-0.115	-0.115	0.000	0.000	0.000	0.000
143	A	1373	TYR	0	0.007	-0.026	17.345	0.021	0.021	0.000	0.000	0.000	0.000
144	A	1374	GLN	0	0.013	-0.003	16.937	0.021	0.021	0.000	0.000	0.000	0.000
145	A	1375	LEU	0	-0.056	-0.021	17.116	0.038	0.038	0.000	0.000	0.000	0.000
146	A	1376	LEU	0	0.017	0.006	13.079	0.066	0.066	0.000	0.000	0.000	0.000
147	A	1377	LEU	0	0.037	0.021	12.133	0.066	0.066	0.000	0.000	0.000	0.000
148	A	1378	LYS	1	0.922	0.964	13.033	-0.168	-0.168	0.000	0.000	0.000	0.000
149	A	1379	GLU	-1	-0.839	-0.909	11.234	0.437	0.437	0.000	0.000	0.000	0.000
150	A	1380	LEU	0	0.061	0.024	6.913	0.298	0.298	0.000	0.000	0.000	0.000
151	A	1381	LEU	0	0.011	0.014	8.951	0.233	0.233	0.000	0.000	0.000	0.000
152	A	1382	THR	0	-0.132	-0.066	10.510	0.110	0.110	0.000	0.000	0.000	0.000
153	A	1383	CYS	0	-0.117	-0.050	5.445	0.112	0.112	0.000	0.000	0.000	0.000
154	A	1384	CYS	0	-0.005	0.003	5.720	0.775	0.775	0.000	0.000	0.000	0.000
155	A	1385	GLU	-1	-0.866	-0.928	8.034	0.162	0.162	0.000	0.000	0.000	0.000
156	A	1386	GLU	-1	-0.931	-0.978	10.322	0.353	0.353	0.000	0.000	0.000	0.000
157	A	1387	GLY	0	-0.019	-0.005	13.931	-0.054	-0.054	0.000	0.000	0.000	0.000
158	A	1388	LYN	0	-0.058	0.000	7.087	0.099	0.099	0.000	0.000	0.000	0.000
159	A	1389	GLY	0	0.048	0.018	12.014	0.034	0.034	0.000	0.000	0.000	0.000
160	A	1390	GLU	-1	-0.823	-0.896	13.032	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	1391	ILE	0	-0.037	-0.008	10.478	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	1392	LYS	1	0.880	0.916	13.913	-0.199	-0.199	0.000	0.000	0.000	0.000
163	A	1393	ASP	-1	-0.849	-0.927	16.799	0.110	0.110	0.000	0.000	0.000	0.000
164	A	1394	GLY	0	0.052	0.017	17.803	-0.014	-0.014	0.000	0.000	0.000	0.000
165	A	1395	LEU	0	-0.034	-0.011	16.705	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	1396	GLU	-1	-0.850	-0.920	18.748	0.164	0.164	0.000	0.000	0.000	0.000
167	A	1397	VAL	0	-0.008	0.007	21.745	-0.010	-0.010	0.000	0.000	0.000	0.000
168	A	1398	MET	0	-0.045	0.004	19.670	-0.010	-0.010	0.000	0.000	0.000	0.000
169	A	1399	LEU	0	0.007	-0.007	21.357	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1400	SER	0	-0.063	-0.045	24.394	-0.008	-0.008	0.000	0.000	0.000	0.000
171	A	1401	VAL	0	0.013	0.012	26.392	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	1402	PRO	0	0.009	-0.011	26.660	-0.005	-0.005	0.000	0.000	0.000	0.000
173	A	1403	LYS	1	0.789	0.915	29.088	-0.065	-0.065	0.000	0.000	0.000	0.000
174	A	1404	ARG	1	0.922	0.930	28.805	-0.040	-0.040	0.000	0.000	0.000	0.000
175	A	1405	ALA	0	-0.014	0.005	32.334	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	1406	ASN	0	0.007	-0.003	33.693	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	1407	ASP	-1	-0.774	-0.872	35.210	0.052	0.052	0.000	0.000	0.000	0.000
178	A	1408	ALA	0	0.003	-0.005	36.816	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	1409	MET	0	0.003	0.017	38.200	-0.003	-0.003	0.000	0.000	0.000	0.000
180	A	1410	HIS	0	0.027	0.017	38.391	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	1411	LEU	0	0.010	-0.006	41.158	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	1412	SER	0	-0.094	-0.055	42.729	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	1413	MET	0	-0.021	0.005	44.180	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	1414	LEU	0	-0.045	-0.007	46.506	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1415	GLU	-1	-0.789	-0.883	48.250	0.019	0.019	0.000	0.000	0.000	0.000
186	A	1416	GLY	0	0.037	0.004	52.037	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1417	PHE	0	-0.034	-0.019	47.363	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1418	ASP	-1	-0.921	-0.943	51.719	0.014	0.014	0.000	0.000	0.000	0.000
189	A	1419	GLU	-1	-0.842	-0.906	50.811	0.015	0.015	0.000	0.000	0.000	0.000
190	A	1420	ASN	0	-0.029	-0.005	47.772	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1421	ILE	0	0.048	0.023	43.503	0.001	0.001	0.000	0.000	0.000	0.000
192	A	1422	GLU	-1	-0.825	-0.912	43.046	0.013	0.013	0.000	0.000	0.000	0.000
193	A	1423	SER	0	-0.043	-0.039	43.779	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1424	GLN	0	-0.047	-0.013	43.903	0.001	0.001	0.000	0.000	0.000	0.000
195	A	1425	GLY	0	0.032	0.025	40.930	0.002	0.002	0.000	0.000	0.000	0.000
196	A	1426	GLU	-1	-0.855	-0.923	33.749	0.027	0.027	0.000	0.000	0.000	0.000
197	A	1427	LEU	0	-0.087	-0.043	38.017	0.002	0.002	0.000	0.000	0.000	0.000
198	A	1428	ILE	0	0.014	0.012	34.173	0.002	0.002	0.000	0.000	0.000	0.000
199	A	1429	LEU	0	-0.039	-0.035	34.071	0.006	0.006	0.000	0.000	0.000	0.000
200	A	1430	GLN	0	-0.011	-0.011	37.000	-0.006	-0.006	0.000	0.000	0.000	0.000
201	A	1431	GLU	-1	-0.818	-0.878	38.403	0.066	0.066	0.000	0.000	0.000	0.000
202	A	1432	SER	0	-0.054	-0.032	40.697	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	1433	PHE	0	0.004	0.000	40.597	0.003	0.003	0.000	0.000	0.000	0.000
204	A	1434	GLN	0	-0.070	-0.044	45.681	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	1435	VAL	0	0.002	-0.017	48.550	0.001	0.001	0.000	0.000	0.000	0.000
206	A	1436	TRP	0	-0.034	-0.020	49.730	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	1437	ASP	-1	-0.774	-0.888	54.188	0.026	0.026	0.000	0.000	0.000	0.000
208	A	1438	PRO	0	-0.008	-0.001	55.503	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	1439	LYS	1	0.819	0.889	58.448	-0.023	-0.023	0.000	0.000	0.000	0.000
210	A	1440	THR	0	-0.069	-0.016	57.999	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1441	LEU	0	0.032	0.013	60.770	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1442	ILE	0	0.025	0.020	62.411	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1443	ARG	1	0.923	0.971	55.139	-0.029	-0.029	0.000	0.000	0.000	0.000
214	A	1444	LYS	1	0.919	0.962	57.012	-0.032	-0.032	0.000	0.000	0.000	0.000
215	A	1445	GLY	0	0.031	0.028	53.476	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1446	ARG	1	0.802	0.868	52.935	-0.030	-0.030	0.000	0.000	0.000	0.000
217	A	1447	GLU	-1	-0.765	-0.852	47.517	0.045	0.045	0.000	0.000	0.000	0.000
218	A	1448	ARG	1	0.771	0.880	48.595	-0.033	-0.033	0.000	0.000	0.000	0.000
219	A	1449	HIS	0	0.066	0.036	41.872	0.002	0.002	0.000	0.000	0.000	0.000
220	A	1450	LEU	0	-0.062	-0.019	43.660	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	1451	PHE	0	0.018	-0.001	41.772	0.002	0.002	0.000	0.000	0.000	0.000
222	A	1452	LEU	0	-0.014	-0.001	38.038	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	1453	PHE	0	0.021	-0.002	39.396	0.002	0.002	0.000	0.000	0.000	0.000
224	A	1454	GLU	-1	-0.809	-0.899	37.627	0.020	0.020	0.000	0.000	0.000	0.000
225	A	1455	MET	0	-0.004	0.018	40.386	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1456	SER	0	-0.047	-0.051	43.741	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1457	LEU	0	0.017	0.020	43.162	0.002	0.002	0.000	0.000	0.000	0.000
228	A	1458	VAL	0	0.008	0.011	45.419	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1459	PHE	0	-0.008	-0.010	46.440	0.003	0.003	0.000	0.000	0.000	0.000
230	A	1460	SER	0	0.011	-0.012	47.739	-0.002	-0.002	0.000	0.000	0.000	0.000
231	A	1461	LYS	1	0.876	0.913	49.939	-0.030	-0.030	0.000	0.000	0.000	0.000
232	A	1462	GLU	-1	-0.751	-0.824	47.443	0.037	0.037	0.000	0.000	0.000	0.000
233	A	1463	VAL	0	-0.101	-0.048	50.187	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1464	LYS	1	0.879	0.942	48.037	-0.036	-0.036	0.000	0.000	0.000	0.000
235	A	1465	ASP	-1	-0.733	-0.825	53.526	0.024	0.024	0.000	0.000	0.000	0.000
236	A	1466	SER	0	-0.012	-0.021	55.704	0.001	0.001	0.000	0.000	0.000	0.000
237	A	1467	SER	0	-0.101	-0.065	53.993	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1468	GLY	0	0.011	0.007	51.808	0.001	0.001	0.000	0.000	0.000	0.000
239	A	1469	ARG	1	0.881	0.923	49.770	-0.022	-0.022	0.000	0.000	0.000	0.000
240	A	1470	SER	0	-0.030	-0.049	46.947	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	1471	LYS	1	0.825	0.906	48.711	-0.023	-0.023	0.000	0.000	0.000	0.000
242	A	1472	TYR	0	-0.007	-0.015	43.043	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1473	LEU	0	-0.012	-0.004	49.512	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	1474	TYR	0	0.078	0.033	50.622	0.002	0.002	0.000	0.000	0.000	0.000
245	A	1475	LYS	1	0.759	0.879	52.331	-0.024	-0.024	0.000	0.000	0.000	0.000
246	A	1476	SER	0	-0.007	0.000	52.366	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	1477	LYS	1	0.819	0.887	48.444	-0.017	-0.017	0.000	0.000	0.000	0.000
248	A	1478	LEU	0	-0.043	-0.004	48.545	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	1479	PHE	0	0.061	0.024	48.027	0.001	0.001	0.000	0.000	0.000	0.000
250	A	1480	THR	0	-0.023	-0.031	42.645	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1481	SER	0	0.066	0.029	45.435	0.001	0.001	0.000	0.000	0.000	0.000
252	A	1482	GLU	-1	-0.982	-0.990	47.103	0.018	0.018	0.000	0.000	0.000	0.000
253	A	1483	LEU	0	-0.049	-0.013	44.334	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1484	GLY	0	0.045	0.032	46.855	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1485	VAL	0	0.031	-0.001	42.713	0.001	0.001	0.000	0.000	0.000	0.000
256	A	1486	THR	0	-0.088	-0.050	46.078	-0.002	-0.002	0.000	0.000	0.000	0.000
257	A	1487	GLU	-1	-0.775	-0.866	38.940	0.060	0.060	0.000	0.000	0.000	0.000
258	A	1488	HIS	0	-0.037	-0.026	43.699	0.004	0.004	0.000	0.000	0.000	0.000
259	A	1489	VAL	0	-0.016	-0.024	46.066	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	1490	GLU	-1	-0.835	-0.895	48.600	0.048	0.048	0.000	0.000	0.000	0.000
261	A	1491	GLY	0	-0.008	-0.012	50.213	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	1492	ASP	-1	-0.807	-0.890	46.278	0.054	0.054	0.000	0.000	0.000	0.000
263	A	1493	PRO	0	0.074	0.043	42.518	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	1494	CYS	0	0.019	0.016	42.234	0.002	0.002	0.000	0.000	0.000	0.000
265	A	1495	LYS	1	0.824	0.909	43.279	-0.047	-0.047	0.000	0.000	0.000	0.000
266	A	1496	PHE	0	0.015	0.020	43.085	0.002	0.002	0.000	0.000	0.000	0.000
267	A	1497	ALA	0	-0.031	-0.028	45.822	-0.002	-0.002	0.000	0.000	0.000	0.000
268	A	1498	LEU	0	0.037	0.029	44.463	0.001	0.001	0.000	0.000	0.000	0.000
269	A	1499	TRP	0	-0.053	-0.030	48.538	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1500	VAL	0	0.084	0.051	50.154	0.001	0.001	0.000	0.000	0.000	0.000
271	A	1501	GLY	0	0.050	0.027	52.254	-0.001	-0.001	0.000	0.000	0.000	0.000
272	A	1502	ARG	1	0.932	0.957	53.091	-0.016	-0.016	0.000	0.000	0.000	0.000
273	A	1503	THR	0	0.004	-0.002	54.234	0.001	0.001	0.000	0.000	0.000	0.000
274	A	1504	PRO	0	-0.002	0.035	53.392	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1505	THR	0	0.038	0.001	55.351	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1506	SER	0	-0.028	-0.037	57.480	0.001	0.001	0.000	0.000	0.000	0.000
277	A	1507	ASP	-1	-0.855	-0.902	59.589	0.022	0.022	0.000	0.000	0.000	0.000
278	A	1508	ASN	0	0.022	-0.006	55.551	0.001	0.001	0.000	0.000	0.000	0.000
279	A	1509	LYS	1	0.894	0.957	50.736	-0.032	-0.032	0.000	0.000	0.000	0.000
280	A	1510	ILE	0	0.008	0.016	50.402	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1511	VAL	0	-0.032	-0.022	50.059	0.001	0.001	0.000	0.000	0.000	0.000
282	A	1512	LEU	0	0.006	0.006	45.706	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	1513	LYS	1	0.825	0.891	45.354	-0.055	-0.055	0.000	0.000	0.000	0.000
284	A	1514	ALA	0	0.057	0.042	40.352	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	1515	SER	0	0.002	0.000	39.690	0.001	0.001	0.000	0.000	0.000	0.000
286	A	1516	SER	0	-0.024	-0.039	35.940	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1517	ILE	0	-0.015	-0.008	37.153	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	1518	GLU	-1	-0.759	-0.871	32.650	0.092	0.092	0.000	0.000	0.000	0.000
289	A	1519	ASN	0	-0.049	-0.030	34.608	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	1520	LYS	1	0.812	0.902	36.268	-0.063	-0.063	0.000	0.000	0.000	0.000
291	A	1521	GLN	0	-0.017	-0.017	34.749	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1522	ASP	-1	-0.790	-0.883	31.689	0.078	0.078	0.000	0.000	0.000	0.000
293	A	1523	TRP	0	0.078	0.028	34.305	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	1524	ILE	0	-0.065	-0.031	37.680	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	1525	LYS	1	0.821	0.914	30.027	-0.086	-0.086	0.000	0.000	0.000	0.000
296	A	1526	HIS	0	0.006	-0.009	31.694	-0.003	-0.003	0.000	0.000	0.000	0.000
297	A	1527	ILE	0	-0.004	-0.004	36.022	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	1528	ARG	1	0.805	0.874	37.732	-0.056	-0.056	0.000	0.000	0.000	0.000
299	A	1529	GLU	-1	-0.848	-0.902	33.338	0.037	0.037	0.000	0.000	0.000	0.000
300	A	1530	VAL	0	0.003	0.004	37.089	-0.004	-0.004	0.000	0.000	0.000	0.000
301	A	1531	ILE	0	-0.032	-0.013	39.703	-0.003	-0.003	0.000	0.000	0.000	0.000
302	A	1532	GLN	0	-0.068	-0.020	35.696	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	1533	GLU	-1	-0.843	-0.903	37.938	0.013	0.013	0.000	0.000	0.000	0.000
304	A	1534	ARG	1	0.786	0.895	39.884	-0.018	-0.018	0.000	0.000	0.000	0.000
305	A	1535	THR	0	-0.145	-0.092	42.777	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1231:ALA)