FMO DATABASE

FMODB ID: M9N3Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4438577.108813
FMO2-HF: Nuclear repulsion	4312473.141949
FMO2-HF: Total energy	-126103.966864
FMO2-MP2: Total energy	-126468.024027

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.
-8.421	-4.596	1.24	-1.916	-3.149	0.001

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 : 0.063 / q_NPA : 0.023

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	0.854	0.918	3.689	-3.991	-2.196	-0.008	-0.879	-0.908	0.003
4	A	1234	LYS	1	0.937	0.948	2.430	-0.404	0.837	1.248	-0.845	-1.644	-0.002
5	A	1235	GLU	-1	-0.901	-0.943	3.733	-1.732	-1.085	0.002	-0.184	-0.465	0.000
6	A	1236	PHE	0	-0.069	-0.037	6.048	0.395	0.395	0.000	0.000	0.000	0.000
7	A	1237	ILE	0	-0.004	0.005	7.339	0.028	0.028	0.000	0.000	0.000	0.000
8	A	1238	MET	0	0.028	0.036	8.167	0.078	0.078	0.000	0.000	0.000	0.000
9	A	1239	ALA	0	0.018	0.007	9.848	0.088	0.088	0.000	0.000	0.000	0.000
10	A	1240	GLU	-1	-0.838	-0.898	11.842	0.060	0.060	0.000	0.000	0.000	0.000
11	A	1241	LEU	0	-0.008	0.009	12.831	0.040	0.040	0.000	0.000	0.000	0.000
12	A	1242	ILE	0	0.051	0.023	13.167	0.043	0.043	0.000	0.000	0.000	0.000
13	A	1243	GLN	0	-0.040	-0.018	15.793	0.043	0.043	0.000	0.000	0.000	0.000
14	A	1244	THR	0	-0.029	-0.048	17.137	0.021	0.021	0.000	0.000	0.000	0.000
15	A	1245	GLU	-1	-0.708	-0.797	18.662	-0.133	-0.133	0.000	0.000	0.000	0.000
16	A	1246	LYS	1	0.932	0.964	18.408	0.194	0.194	0.000	0.000	0.000	0.000
17	A	1247	ALA	0	-0.030	-0.012	21.992	0.011	0.011	0.000	0.000	0.000	0.000
18	A	1248	TYR	0	0.022	-0.010	23.157	0.014	0.014	0.000	0.000	0.000	0.000
19	A	1249	VAL	0	0.029	0.014	24.411	0.007	0.007	0.000	0.000	0.000	0.000
20	A	1250	ARG	1	0.939	0.967	26.401	0.053	0.053	0.000	0.000	0.000	0.000
21	A	1251	ASP	-1	-0.877	-0.949	27.409	-0.032	-0.032	0.000	0.000	0.000	0.000
22	A	1252	LEU	0	-0.035	-0.018	28.462	0.005	0.005	0.000	0.000	0.000	0.000
23	A	1253	ARG	1	0.877	0.951	30.797	0.056	0.056	0.000	0.000	0.000	0.000
24	A	1254	GLU	-1	-0.858	-0.934	32.357	-0.027	-0.027	0.000	0.000	0.000	0.000
25	A	1255	CYS	0	-0.088	-0.013	33.640	0.005	0.005	0.000	0.000	0.000	0.000
26	A	1256	MET	0	-0.042	-0.042	33.474	0.002	0.002	0.000	0.000	0.000	0.000
27	A	1257	ASP	-1	-0.861	-0.933	36.649	-0.042	-0.042	0.000	0.000	0.000	0.000
28	A	1258	THR	0	-0.035	-0.020	37.666	0.003	0.003	0.000	0.000	0.000	0.000
29	A	1259	TYR	0	-0.028	-0.053	37.432	0.002	0.002	0.000	0.000	0.000	0.000
30	A	1260	LEU	0	-0.023	0.001	39.059	0.001	0.001	0.000	0.000	0.000	0.000
31	A	1261	TRP	0	0.013	0.009	41.239	0.001	0.001	0.000	0.000	0.000	0.000
32	A	1262	GLU	-1	-0.838	-0.945	43.163	-0.017	-0.017	0.000	0.000	0.000	0.000
33	A	1263	MET	0	-0.062	-0.006	44.656	0.001	0.001	0.000	0.000	0.000	0.000
34	A	1264	THR	0	-0.074	-0.033	44.545	0.000	0.000	0.000	0.000	0.000	0.000
35	A	1265	SER	0	-0.095	-0.053	46.505	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	1266	GLY	0	0.032	0.035	48.364	0.000	0.000	0.000	0.000	0.000	0.000
37	A	1267	VAL	0	-0.109	-0.056	49.239	0.000	0.000	0.000	0.000	0.000	0.000
38	A	1268	GLU	-1	-0.933	-0.959	49.423	-0.011	-0.011	0.000	0.000	0.000	0.000
39	A	1269	GLU	-1	-0.979	-0.993	52.258	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	1270	ILE	0	0.002	0.011	49.478	0.000	0.000	0.000	0.000	0.000	0.000
41	A	1271	PRO	0	-0.001	0.012	50.152	0.000	0.000	0.000	0.000	0.000	0.000
42	A	1272	PRO	0	0.051	0.010	52.153	-0.001	-0.001	0.000	0.000	0.000	0.000
43	A	1273	GLY	0	-0.055	-0.040	52.480	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	1274	ILE	0	-0.004	-0.039	46.925	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	1275	VAL	0	-0.008	0.000	48.830	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	1276	ASN	0	-0.021	-0.015	49.037	0.000	0.000	0.000	0.000	0.000	0.000
47	A	1277	LYS	1	0.957	0.998	47.101	0.016	0.016	0.000	0.000	0.000	0.000
48	A	1278	GLU	-1	-0.785	-0.902	43.121	-0.026	-0.026	0.000	0.000	0.000	0.000
49	A	1279	LEU	0	0.019	-0.001	41.721	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	1280	ILE	0	-0.018	0.006	41.266	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	1281	ILE	0	-0.016	0.001	40.518	0.000	0.000	0.000	0.000	0.000	0.000
52	A	1282	PHE	0	0.032	-0.004	37.385	0.000	0.000	0.000	0.000	0.000	0.000
53	A	1283	GLY	0	0.041	0.032	36.780	-0.003	-0.003	0.000	0.000	0.000	0.000
54	A	1284	ASN	0	-0.067	-0.046	33.533	0.003	0.003	0.000	0.000	0.000	0.000
55	A	1285	MET	0	0.032	0.010	32.555	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	1286	GLN	0	0.047	0.019	32.923	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	1287	GLU	-1	-0.880	-0.939	32.857	-0.067	-0.067	0.000	0.000	0.000	0.000
58	A	1288	ILE	0	-0.002	-0.016	28.232	-0.007	-0.007	0.000	0.000	0.000	0.000
59	A	1289	TYR	0	-0.008	-0.005	28.899	-0.008	-0.008	0.000	0.000	0.000	0.000
60	A	1290	GLU	-1	-0.929	-0.969	29.307	-0.074	-0.074	0.000	0.000	0.000	0.000
61	A	1291	PHE	0	-0.022	0.000	24.056	-0.008	-0.008	0.000	0.000	0.000	0.000
62	A	1292	HIS	0	-0.007	0.021	22.973	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	1293	ASN	0	-0.012	-0.004	25.029	-0.014	-0.014	0.000	0.000	0.000	0.000
64	A	1294	ASN	0	-0.043	-0.018	27.424	-0.005	-0.005	0.000	0.000	0.000	0.000
65	A	1295	ILE	0	-0.073	-0.049	24.375	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	1296	PHE	0	0.018	0.012	19.140	-0.017	-0.017	0.000	0.000	0.000	0.000
67	A	1297	LEU	0	0.046	0.031	19.430	-0.019	-0.019	0.000	0.000	0.000	0.000
68	A	1298	LYS	1	0.927	0.963	19.641	0.116	0.116	0.000	0.000	0.000	0.000
69	A	1299	GLU	-1	-0.853	-0.915	19.639	-0.239	-0.239	0.000	0.000	0.000	0.000
70	A	1300	LEU	0	0.007	-0.010	15.454	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	1301	GLU	-1	-0.920	-0.975	15.003	-0.268	-0.268	0.000	0.000	0.000	0.000
72	A	1302	LYS	1	0.825	0.922	15.241	0.199	0.199	0.000	0.000	0.000	0.000
73	A	1303	TYR	0	0.000	-0.012	11.919	-0.011	-0.011	0.000	0.000	0.000	0.000
74	A	1304	GLU	-1	-0.919	-0.952	10.689	-0.534	-0.534	0.000	0.000	0.000	0.000
75	A	1305	GLN	0	-0.110	-0.059	8.250	-0.132	-0.132	0.000	0.000	0.000	0.000
76	A	1306	LEU	0	-0.031	-0.015	7.869	-0.166	-0.166	0.000	0.000	0.000	0.000
77	A	1307	PRO	0	0.034	-0.002	5.120	0.140	0.140	0.000	0.000	0.000	0.000
78	A	1308	GLU	-1	-0.916	-0.967	6.222	-1.049	-1.049	0.000	0.000	0.000	0.000
79	A	1309	ASP	-1	-0.860	-0.932	7.858	-0.513	-0.513	0.000	0.000	0.000	0.000
80	A	1310	VAL	0	-0.025	-0.017	10.764	0.097	0.097	0.000	0.000	0.000	0.000
81	A	1311	GLY	0	0.022	0.010	12.739	0.066	0.066	0.000	0.000	0.000	0.000
82	A	1312	HIS	1	0.878	0.923	14.661	0.310	0.310	0.000	0.000	0.000	0.000
83	A	1313	CYS	0	-0.070	-0.005	15.448	0.033	0.033	0.000	0.000	0.000	0.000
84	A	1314	PHE	0	0.005	-0.026	15.185	0.031	0.031	0.000	0.000	0.000	0.000
85	A	1315	VAL	0	0.033	0.028	19.045	0.023	0.023	0.000	0.000	0.000	0.000
86	A	1316	THR	0	-0.056	-0.031	20.487	0.018	0.018	0.000	0.000	0.000	0.000
87	A	1317	TRP	0	-0.057	-0.039	21.324	0.027	0.027	0.000	0.000	0.000	0.000
88	A	1318	ALA	0	0.023	0.013	24.042	0.011	0.011	0.000	0.000	0.000	0.000
89	A	1319	ASP	-1	-0.846	-0.926	25.159	-0.091	-0.091	0.000	0.000	0.000	0.000
90	A	1320	LYS	1	0.890	0.953	26.620	0.107	0.107	0.000	0.000	0.000	0.000
91	A	1321	PHE	0	0.018	0.002	21.846	0.009	0.009	0.000	0.000	0.000	0.000
92	A	1322	GLN	0	0.091	0.078	27.210	0.005	0.005	0.000	0.000	0.000	0.000
93	A	1323	MET	0	-0.033	0.004	29.485	0.007	0.007	0.000	0.000	0.000	0.000
94	A	1324	TYR	0	-0.004	-0.053	25.694	0.008	0.008	0.000	0.000	0.000	0.000
95	A	1325	VAL	0	-0.009	0.012	30.116	0.006	0.006	0.000	0.000	0.000	0.000
96	A	1326	THR	0	-0.038	-0.031	32.257	0.006	0.006	0.000	0.000	0.000	0.000
97	A	1327	TYR	0	-0.047	-0.040	32.013	0.004	0.004	0.000	0.000	0.000	0.000
98	A	1328	CYS	0	-0.049	-0.044	30.656	0.005	0.005	0.000	0.000	0.000	0.000
99	A	1329	LYS	1	0.913	0.967	33.559	0.042	0.042	0.000	0.000	0.000	0.000
100	A	1330	ASN	0	0.009	0.001	36.851	0.004	0.004	0.000	0.000	0.000	0.000
101	A	1331	LYS	1	0.910	0.977	33.559	0.024	0.024	0.000	0.000	0.000	0.000
102	A	1332	PRO	0	-0.002	-0.010	37.191	0.003	0.003	0.000	0.000	0.000	0.000
103	A	1333	ASP	-1	-0.851	-0.922	39.867	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	1334	SER	0	-0.079	-0.039	39.127	0.003	0.003	0.000	0.000	0.000	0.000
105	A	1335	THR	0	-0.038	-0.036	38.664	0.002	0.002	0.000	0.000	0.000	0.000
106	A	1336	GLN	0	0.015	0.002	41.009	0.003	0.003	0.000	0.000	0.000	0.000
107	A	1337	LEU	0	-0.016	0.010	44.424	0.001	0.001	0.000	0.000	0.000	0.000
108	A	1338	ILE	0	-0.004	-0.022	40.705	0.001	0.001	0.000	0.000	0.000	0.000
109	A	1339	LEU	0	-0.036	-0.017	44.353	0.001	0.001	0.000	0.000	0.000	0.000
110	A	1340	GLU	-1	-0.926	-0.962	45.936	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	1341	HIS	1	0.734	0.894	48.582	0.010	0.010	0.000	0.000	0.000	0.000
112	A	1342	ALA	0	0.041	0.040	46.283	0.000	0.000	0.000	0.000	0.000	0.000
113	A	1343	GLY	0	0.000	0.007	48.201	0.000	0.000	0.000	0.000	0.000	0.000
114	A	1344	SER	0	-0.005	-0.007	47.545	0.000	0.000	0.000	0.000	0.000	0.000
115	A	1345	TYR	0	0.050	0.023	45.963	0.000	0.000	0.000	0.000	0.000	0.000
116	A	1346	PHE	0	0.030	-0.013	42.309	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	1347	ASP	-1	-0.894	-0.941	43.187	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	1348	GLU	-1	-0.885	-0.953	44.468	-0.004	-0.004	0.000	0.000	0.000	0.000
119	A	1349	ILE	0	-0.027	0.004	42.834	0.000	0.000	0.000	0.000	0.000	0.000
120	A	1350	GLN	0	-0.023	-0.018	38.483	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	1351	GLN	0	-0.065	-0.040	42.281	0.000	0.000	0.000	0.000	0.000	0.000
122	A	1352	ARG	1	0.930	0.967	44.653	0.009	0.009	0.000	0.000	0.000	0.000
123	A	1353	HIS	0	-0.023	-0.005	42.065	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1354	GLY	0	-0.027	0.008	41.528	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	1355	LEU	0	-0.020	-0.001	37.692	0.000	0.000	0.000	0.000	0.000	0.000
126	A	1356	ALA	0	0.005	-0.009	33.954	0.003	0.003	0.000	0.000	0.000	0.000
127	A	1357	ASN	0	-0.043	-0.004	31.173	0.005	0.005	0.000	0.000	0.000	0.000
128	A	1358	SER	0	0.112	0.089	34.986	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	1359	ILE	0	0.089	0.032	36.129	-0.002	-0.002	0.000	0.000	0.000	0.000
130	A	1360	SER	0	-0.012	-0.009	36.295	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	1361	SER	0	-0.066	-0.040	32.279	-0.001	-0.001	0.000	0.000	0.000	0.000
132	A	1362	TYR	0	0.066	0.014	31.588	-0.003	-0.003	0.000	0.000	0.000	0.000
133	A	1363	LEU	0	0.024	0.022	31.948	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	1364	ILE	0	-0.076	-0.012	30.108	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	1365	LYS	1	0.967	0.994	27.644	0.022	0.022	0.000	0.000	0.000	0.000
136	A	1366	PRO	0	0.045	0.034	26.734	-0.005	-0.005	0.000	0.000	0.000	0.000
137	A	1367	VAL	0	0.008	-0.006	26.744	-0.005	-0.005	0.000	0.000	0.000	0.000
138	A	1368	GLN	0	-0.028	-0.034	25.194	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	1369	ARG	1	0.825	0.928	18.327	0.121	0.121	0.000	0.000	0.000	0.000
140	A	1370	ILE	0	0.040	0.031	21.606	-0.010	-0.010	0.000	0.000	0.000	0.000
141	A	1371	THR	0	-0.019	-0.007	21.529	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	1372	LYS	1	0.838	0.904	16.626	0.018	0.018	0.000	0.000	0.000	0.000
143	A	1373	TYR	0	0.009	-0.033	17.271	-0.003	-0.003	0.000	0.000	0.000	0.000
144	A	1374	GLN	0	0.007	-0.002	16.652	-0.015	-0.015	0.000	0.000	0.000	0.000
145	A	1375	LEU	0	-0.054	-0.033	16.824	0.000	0.000	0.000	0.000	0.000	0.000
146	A	1376	LEU	0	0.039	0.022	12.830	0.015	0.015	0.000	0.000	0.000	0.000
147	A	1377	LEU	0	0.032	0.016	11.973	-0.029	-0.029	0.000	0.000	0.000	0.000
148	A	1378	LYS	1	0.921	0.960	12.727	0.017	0.017	0.000	0.000	0.000	0.000
149	A	1379	GLU	-1	-0.875	-0.927	10.621	0.106	0.106	0.000	0.000	0.000	0.000
150	A	1380	LEU	0	0.028	0.015	7.167	0.046	0.046	0.000	0.000	0.000	0.000
151	A	1381	LEU	0	0.006	0.003	8.641	-0.053	-0.053	0.000	0.000	0.000	0.000
152	A	1382	THR	0	-0.118	-0.052	9.410	0.061	0.061	0.000	0.000	0.000	0.000
153	A	1383	CYS	0	-0.112	-0.053	4.293	0.078	0.128	-0.001	-0.005	-0.044	0.000
154	A	1384	CYS	0	-0.018	-0.014	5.042	-0.616	-0.524	-0.001	-0.003	-0.088	0.000
155	A	1385	GLU	-1	-0.873	-0.933	7.640	-0.481	-0.481	0.000	0.000	0.000	0.000
156	A	1386	GLU	-1	-0.889	-0.954	10.216	-0.098	-0.098	0.000	0.000	0.000	0.000
157	A	1387	GLY	0	-0.071	-0.037	13.574	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	1388	LYN	0	-0.033	0.016	7.280	-0.057	-0.057	0.000	0.000	0.000	0.000
159	A	1389	GLY	0	0.066	0.021	12.021	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	1390	GLU	-1	-0.814	-0.890	13.046	-0.237	-0.237	0.000	0.000	0.000	0.000
161	A	1391	ILE	0	-0.017	0.008	10.494	0.036	0.036	0.000	0.000	0.000	0.000
162	A	1392	LYS	1	0.902	0.948	13.895	0.124	0.124	0.000	0.000	0.000	0.000
163	A	1393	ASP	-1	-0.840	-0.919	16.663	-0.145	-0.145	0.000	0.000	0.000	0.000
164	A	1394	GLY	0	0.031	0.002	17.386	0.016	0.016	0.000	0.000	0.000	0.000
165	A	1395	LEU	0	-0.056	-0.034	16.592	0.023	0.023	0.000	0.000	0.000	0.000
166	A	1396	GLU	-1	-0.888	-0.961	18.353	-0.055	-0.055	0.000	0.000	0.000	0.000
167	A	1397	VAL	0	0.006	0.025	21.350	0.014	0.014	0.000	0.000	0.000	0.000
168	A	1398	MET	0	-0.058	-0.019	19.328	0.013	0.013	0.000	0.000	0.000	0.000
169	A	1399	LEU	0	-0.020	-0.010	21.213	0.015	0.015	0.000	0.000	0.000	0.000
170	A	1400	SER	0	-0.049	-0.035	23.952	0.010	0.010	0.000	0.000	0.000	0.000
171	A	1401	VAL	0	0.016	0.021	25.821	0.006	0.006	0.000	0.000	0.000	0.000
172	A	1402	PRO	0	0.009	-0.010	26.173	0.006	0.006	0.000	0.000	0.000	0.000
173	A	1403	LYS	1	0.845	0.932	28.766	0.044	0.044	0.000	0.000	0.000	0.000
174	A	1404	ARG	1	0.980	0.970	28.116	0.073	0.073	0.000	0.000	0.000	0.000
175	A	1405	ALA	0	-0.024	-0.005	31.935	0.002	0.002	0.000	0.000	0.000	0.000
176	A	1406	ASN	0	-0.003	-0.005	33.264	0.005	0.005	0.000	0.000	0.000	0.000
177	A	1407	ASP	-1	-0.783	-0.884	34.539	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	1408	ALA	0	-0.016	-0.018	36.478	0.002	0.002	0.000	0.000	0.000	0.000
179	A	1409	MET	0	0.012	0.018	37.955	0.002	0.002	0.000	0.000	0.000	0.000
180	A	1410	HIS	0	0.054	0.053	38.287	0.002	0.002	0.000	0.000	0.000	0.000
181	A	1411	LEU	0	0.013	0.002	40.878	0.001	0.001	0.000	0.000	0.000	0.000
182	A	1412	SER	0	-0.102	-0.062	42.489	0.001	0.001	0.000	0.000	0.000	0.000
183	A	1413	MET	0	-0.030	-0.005	44.084	0.001	0.001	0.000	0.000	0.000	0.000
184	A	1414	LEU	0	-0.066	-0.022	46.332	0.002	0.002	0.000	0.000	0.000	0.000
185	A	1415	GLU	-1	-0.851	-0.935	48.051	-0.013	-0.013	0.000	0.000	0.000	0.000
186	A	1416	GLY	0	0.006	-0.015	51.720	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1417	PHE	0	-0.041	-0.013	47.638	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1418	ASP	-1	-0.931	-0.957	51.847	-0.019	-0.019	0.000	0.000	0.000	0.000
189	A	1419	GLU	-1	-0.874	-0.932	50.583	-0.026	-0.026	0.000	0.000	0.000	0.000
190	A	1420	ASN	0	-0.037	-0.013	47.641	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	1421	ILE	0	0.074	0.025	43.424	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1422	GLU	-1	-0.845	-0.927	43.391	-0.035	-0.035	0.000	0.000	0.000	0.000
193	A	1423	SER	0	-0.063	-0.037	43.914	-0.002	-0.002	0.000	0.000	0.000	0.000
194	A	1424	GLN	0	-0.084	-0.044	43.938	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1425	GLY	0	0.023	0.015	41.351	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1426	GLU	-1	-0.936	-0.975	33.766	-0.059	-0.059	0.000	0.000	0.000	0.000
197	A	1427	LEU	0	-0.091	-0.051	37.741	0.002	0.002	0.000	0.000	0.000	0.000
198	A	1428	ILE	0	0.004	0.004	34.243	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	1429	LEU	0	-0.042	-0.035	33.666	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1430	GLN	0	-0.011	-0.002	36.604	0.003	0.003	0.000	0.000	0.000	0.000
201	A	1431	GLU	-1	-0.934	-0.955	37.358	-0.013	-0.013	0.000	0.000	0.000	0.000
202	A	1432	SER	0	0.001	0.023	40.330	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	1433	PHE	0	0.004	-0.004	40.252	0.001	0.001	0.000	0.000	0.000	0.000
204	A	1434	GLN	0	-0.051	-0.015	45.011	0.000	0.000	0.000	0.000	0.000	0.000
205	A	1435	VAL	0	0.006	-0.018	48.067	-0.001	-0.001	0.000	0.000	0.000	0.000
206	A	1436	TRP	0	-0.084	-0.037	49.081	0.001	0.001	0.000	0.000	0.000	0.000
207	A	1437	ASP	-1	-0.778	-0.901	53.432	-0.013	-0.013	0.000	0.000	0.000	0.000
208	A	1438	PRO	0	-0.050	-0.017	55.587	0.001	0.001	0.000	0.000	0.000	0.000
209	A	1439	LYS	1	0.916	0.959	58.227	0.013	0.013	0.000	0.000	0.000	0.000
210	A	1440	THR	0	-0.102	-0.035	57.762	0.001	0.001	0.000	0.000	0.000	0.000
211	A	1441	LEU	0	0.061	0.024	60.627	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1442	ILE	0	0.017	0.017	61.211	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1443	ARG	1	1.018	1.010	54.656	0.008	0.008	0.000	0.000	0.000	0.000
214	A	1444	LYS	1	0.922	0.948	56.596	0.004	0.004	0.000	0.000	0.000	0.000
215	A	1445	GLY	0	0.029	0.024	52.527	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	1446	ARG	1	0.782	0.877	52.646	0.007	0.007	0.000	0.000	0.000	0.000
217	A	1447	GLU	-1	-0.774	-0.880	47.000	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	1448	ARG	1	0.803	0.900	48.038	0.010	0.010	0.000	0.000	0.000	0.000
219	A	1449	HIS	0	0.065	0.033	41.317	0.002	0.002	0.000	0.000	0.000	0.000
220	A	1450	LEU	0	-0.064	-0.031	43.411	0.000	0.000	0.000	0.000	0.000	0.000
221	A	1451	PHE	0	0.035	0.021	41.474	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1452	LEU	0	-0.023	-0.009	37.942	0.001	0.001	0.000	0.000	0.000	0.000
223	A	1453	PHE	0	0.011	0.002	39.431	-0.001	-0.001	0.000	0.000	0.000	0.000
224	A	1454	GLU	-1	-0.801	-0.895	36.874	-0.053	-0.053	0.000	0.000	0.000	0.000
225	A	1455	MET	0	-0.029	0.003	40.380	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1456	SER	0	-0.055	-0.051	43.804	0.002	0.002	0.000	0.000	0.000	0.000
227	A	1457	LEU	0	0.037	0.036	43.168	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	1458	VAL	0	-0.003	-0.004	45.185	0.002	0.002	0.000	0.000	0.000	0.000
229	A	1459	PHE	0	0.006	-0.002	46.331	0.001	0.001	0.000	0.000	0.000	0.000
230	A	1460	SER	0	0.022	-0.002	47.272	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1461	LYS	1	0.893	0.934	49.431	0.008	0.008	0.000	0.000	0.000	0.000
232	A	1462	GLU	-1	-0.782	-0.847	46.498	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	1463	VAL	0	-0.114	-0.059	49.867	0.001	0.001	0.000	0.000	0.000	0.000
234	A	1464	LYS	1	0.931	0.949	47.533	0.003	0.003	0.000	0.000	0.000	0.000
235	A	1465	ASP	-1	-0.772	-0.859	53.071	-0.005	-0.005	0.000	0.000	0.000	0.000
236	A	1466	SER	0	0.003	-0.022	55.291	0.001	0.001	0.000	0.000	0.000	0.000
237	A	1467	SER	0	-0.098	-0.045	53.529	0.001	0.001	0.000	0.000	0.000	0.000
238	A	1468	GLY	0	0.029	0.015	51.744	0.001	0.001	0.000	0.000	0.000	0.000
239	A	1469	ARG	1	0.868	0.925	49.485	0.005	0.005	0.000	0.000	0.000	0.000
240	A	1470	SER	0	-0.047	-0.042	47.014	0.001	0.001	0.000	0.000	0.000	0.000
241	A	1471	LYS	1	0.904	0.973	48.561	0.009	0.009	0.000	0.000	0.000	0.000
242	A	1472	TYR	0	-0.004	-0.033	42.930	0.002	0.002	0.000	0.000	0.000	0.000
243	A	1473	LEU	0	-0.037	-0.016	49.407	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	1474	TYR	0	0.095	0.035	50.471	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1475	LYS	1	0.799	0.910	51.896	0.012	0.012	0.000	0.000	0.000	0.000
246	A	1476	SER	0	0.013	-0.003	52.034	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1477	LYS	1	0.909	0.970	48.635	0.025	0.025	0.000	0.000	0.000	0.000
248	A	1478	LEU	0	-0.036	0.007	48.597	0.001	0.001	0.000	0.000	0.000	0.000
249	A	1479	PHE	0	0.054	0.019	48.031	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	1480	THR	0	-0.005	-0.018	42.724	0.001	0.001	0.000	0.000	0.000	0.000
251	A	1481	SER	0	0.017	0.007	45.463	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1482	GLU	-1	-1.006	-0.996	46.868	-0.024	-0.024	0.000	0.000	0.000	0.000
253	A	1483	LEU	0	-0.022	-0.002	44.126	0.002	0.002	0.000	0.000	0.000	0.000
254	A	1484	GLY	0	0.051	0.046	46.800	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	1485	VAL	0	0.012	-0.013	42.445	0.001	0.001	0.000	0.000	0.000	0.000
256	A	1486	THR	0	-0.084	-0.043	45.538	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1487	GLU	-1	-0.873	-0.951	38.776	-0.020	-0.020	0.000	0.000	0.000	0.000
258	A	1488	HIS	0	0.000	0.000	43.263	0.001	0.001	0.000	0.000	0.000	0.000
259	A	1489	VAL	0	-0.030	-0.015	45.215	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1490	GLU	-1	-0.918	-0.972	47.574	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	1491	GLY	0	0.012	0.004	49.180	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1492	ASP	-1	-0.820	-0.904	45.151	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	1493	PRO	0	0.047	0.027	41.451	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	1494	CYS	0	0.009	0.000	41.178	-0.001	-0.001	0.000	0.000	0.000	0.000
265	A	1495	LYS	1	0.861	0.951	42.400	0.003	0.003	0.000	0.000	0.000	0.000
266	A	1496	PHE	0	0.031	0.024	42.300	0.000	0.000	0.000	0.000	0.000	0.000
267	A	1497	ALA	0	-0.051	-0.038	45.138	0.001	0.001	0.000	0.000	0.000	0.000
268	A	1498	LEU	0	0.039	0.031	44.357	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	1499	TRP	0	-0.063	-0.027	48.351	0.002	0.002	0.000	0.000	0.000	0.000
270	A	1500	VAL	0	0.079	0.043	50.038	-0.001	-0.001	0.000	0.000	0.000	0.000
271	A	1501	GLY	0	0.018	0.008	51.906	0.001	0.001	0.000	0.000	0.000	0.000
272	A	1502	ARG	1	0.947	0.964	52.729	0.023	0.023	0.000	0.000	0.000	0.000
273	A	1503	THR	0	-0.001	-0.009	53.834	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1504	PRO	0	0.009	0.040	53.227	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1505	THR	0	0.041	-0.003	55.241	0.001	0.001	0.000	0.000	0.000	0.000
276	A	1506	SER	0	-0.015	-0.020	57.294	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1507	ASP	-1	-0.919	-0.962	59.183	-0.011	-0.011	0.000	0.000	0.000	0.000
278	A	1508	ASN	0	-0.032	-0.031	55.540	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1509	LYS	1	0.962	0.998	51.637	0.012	0.012	0.000	0.000	0.000	0.000
280	A	1510	ILE	0	0.008	0.011	49.994	0.001	0.001	0.000	0.000	0.000	0.000
281	A	1511	VAL	0	-0.059	-0.029	49.116	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1512	LEU	0	0.017	0.010	45.107	0.001	0.001	0.000	0.000	0.000	0.000
283	A	1513	LYS	1	0.838	0.897	44.964	0.001	0.001	0.000	0.000	0.000	0.000
284	A	1514	ALA	0	0.048	0.026	39.914	0.000	0.000	0.000	0.000	0.000	0.000
285	A	1515	SER	0	-0.011	-0.012	38.614	0.001	0.001	0.000	0.000	0.000	0.000
286	A	1516	SER	0	0.069	0.032	35.369	0.002	0.002	0.000	0.000	0.000	0.000
287	A	1517	ILE	0	0.012	0.002	35.827	-0.002	-0.002	0.000	0.000	0.000	0.000
288	A	1518	GLU	-1	-0.863	-0.938	31.598	-0.003	-0.003	0.000	0.000	0.000	0.000
289	A	1519	ASN	0	0.031	0.022	33.996	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	1520	LYS	1	0.817	0.926	35.980	0.009	0.009	0.000	0.000	0.000	0.000
291	A	1521	GLN	0	-0.037	-0.033	33.510	-0.002	-0.002	0.000	0.000	0.000	0.000
292	A	1522	ASP	-1	-0.879	-0.936	31.780	-0.039	-0.039	0.000	0.000	0.000	0.000
293	A	1523	TRP	0	0.061	0.014	34.084	-0.004	-0.004	0.000	0.000	0.000	0.000
294	A	1524	ILE	0	-0.073	-0.032	37.531	-0.002	-0.002	0.000	0.000	0.000	0.000
295	A	1525	LYS	1	0.927	0.967	29.069	0.046	0.046	0.000	0.000	0.000	0.000
296	A	1526	HIS	0	0.051	0.017	31.177	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	1527	ILE	0	-0.012	-0.001	35.853	-0.001	-0.001	0.000	0.000	0.000	0.000
298	A	1528	ARG	1	0.872	0.926	37.279	0.030	0.030	0.000	0.000	0.000	0.000
299	A	1529	GLU	-1	-0.894	-0.931	33.858	-0.061	-0.061	0.000	0.000	0.000	0.000
300	A	1530	VAL	0	0.014	0.010	36.887	-0.001	-0.001	0.000	0.000	0.000	0.000
301	A	1531	ILE	0	-0.054	-0.028	39.479	0.000	0.000	0.000	0.000	0.000	0.000
302	A	1532	GLN	0	-0.043	-0.014	35.733	0.003	0.003	0.000	0.000	0.000	0.000
303	A	1533	GLU	-1	-0.923	-0.951	37.386	-0.059	-0.059	0.000	0.000	0.000	0.000
304	A	1534	ARG	1	0.862	0.938	39.770	0.041	0.041	0.000	0.000	0.000	0.000
305	A	1535	THR	0	-0.092	-0.046	43.081	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)