FMO DATABASE

FMODB ID: 7M6GK

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4440135.867763
FMO2-HF: Nuclear repulsion	4314030.157762
FMO2-HF: Total energy	-126105.710002
FMO2-MP2: Total energy	-126469.720942

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.
-8.861	-5.429	1.695	-2.111	-3.015	0

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 : 0.045 / q_NPA : 0.010

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	0.827	0.893	3.736	-4.337	-2.466	-0.006	-0.923	-0.941	0.003
4	A	1234	LYS	1	0.821	0.859	2.266	-1.677	-0.630	1.700	-1.054	-1.693	-0.003
5	A	1235	GLU	-1	-0.879	-0.936	4.008	-2.606	-2.092	0.001	-0.134	-0.381	0.000
6	A	1236	PHE	0	-0.067	-0.037	6.054	0.318	0.318	0.000	0.000	0.000	0.000
7	A	1237	ILE	0	-0.010	0.003	7.084	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	1238	MET	0	0.026	0.033	8.165	0.022	0.022	0.000	0.000	0.000	0.000
9	A	1239	ALA	0	0.020	0.010	9.850	0.032	0.032	0.000	0.000	0.000	0.000
10	A	1240	GLU	-1	-0.807	-0.891	11.834	0.228	0.228	0.000	0.000	0.000	0.000
11	A	1241	LEU	0	-0.013	0.014	12.828	0.012	0.012	0.000	0.000	0.000	0.000
12	A	1242	ILE	0	0.052	0.021	13.299	0.015	0.015	0.000	0.000	0.000	0.000
13	A	1243	GLN	0	-0.029	-0.010	15.797	0.028	0.028	0.000	0.000	0.000	0.000
14	A	1244	THR	0	-0.027	-0.048	17.114	0.012	0.012	0.000	0.000	0.000	0.000
15	A	1245	GLU	-1	-0.715	-0.804	18.662	-0.028	-0.028	0.000	0.000	0.000	0.000
16	A	1246	LYS	1	0.842	0.916	18.428	0.160	0.160	0.000	0.000	0.000	0.000
17	A	1247	ALA	0	-0.029	-0.010	21.992	0.004	0.004	0.000	0.000	0.000	0.000
18	A	1248	TYR	0	0.017	-0.009	23.157	0.008	0.008	0.000	0.000	0.000	0.000
19	A	1249	VAL	0	0.025	0.009	24.416	0.003	0.003	0.000	0.000	0.000	0.000
20	A	1250	ARG	1	0.952	0.975	26.406	0.024	0.024	0.000	0.000	0.000	0.000
21	A	1251	ASP	-1	-0.802	-0.903	27.768	0.021	0.021	0.000	0.000	0.000	0.000
22	A	1252	LEU	0	-0.027	-0.014	28.506	0.002	0.002	0.000	0.000	0.000	0.000
23	A	1253	ARG	1	0.797	0.872	30.798	0.024	0.024	0.000	0.000	0.000	0.000
24	A	1254	GLU	-1	-0.901	-0.950	32.358	-0.006	-0.006	0.000	0.000	0.000	0.000
25	A	1255	CYS	0	-0.073	-0.010	33.641	0.003	0.003	0.000	0.000	0.000	0.000
26	A	1256	MET	0	-0.032	-0.031	33.476	0.001	0.001	0.000	0.000	0.000	0.000
27	A	1257	ASP	-1	-0.793	-0.864	36.433	-0.018	-0.018	0.000	0.000	0.000	0.000
28	A	1258	THR	0	-0.015	-0.013	37.643	0.002	0.002	0.000	0.000	0.000	0.000
29	A	1259	TYR	0	-0.017	-0.043	37.415	0.000	0.000	0.000	0.000	0.000	0.000
30	A	1260	LEU	0	-0.015	0.002	38.981	0.000	0.000	0.000	0.000	0.000	0.000
31	A	1261	TRP	0	0.022	0.017	41.245	0.000	0.000	0.000	0.000	0.000	0.000
32	A	1262	GLU	-1	-0.805	-0.909	43.165	0.000	0.000	0.000	0.000	0.000	0.000
33	A	1263	MET	0	-0.073	-0.010	44.660	0.001	0.001	0.000	0.000	0.000	0.000
34	A	1264	THR	0	-0.072	-0.038	44.409	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	1265	SER	0	-0.092	-0.049	46.770	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	1266	GLY	0	0.038	0.038	48.359	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	1267	VAL	0	-0.106	-0.061	49.239	0.000	0.000	0.000	0.000	0.000	0.000
38	A	1268	GLU	-1	-0.809	-0.877	49.233	0.005	0.005	0.000	0.000	0.000	0.000
39	A	1269	GLU	-1	-0.972	-0.988	52.253	0.007	0.007	0.000	0.000	0.000	0.000
40	A	1270	ILE	0	0.004	0.006	49.233	0.001	0.001	0.000	0.000	0.000	0.000
41	A	1271	PRO	0	0.012	0.018	50.211	0.000	0.000	0.000	0.000	0.000	0.000
42	A	1272	PRO	0	0.048	0.012	52.143	0.000	0.000	0.000	0.000	0.000	0.000
43	A	1273	GLY	0	-0.050	-0.031	52.426	0.000	0.000	0.000	0.000	0.000	0.000
44	A	1274	ILE	0	-0.007	-0.034	46.677	0.001	0.001	0.000	0.000	0.000	0.000
45	A	1275	VAL	0	-0.008	0.007	48.823	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	1276	ASN	0	-0.019	-0.015	49.005	0.001	0.001	0.000	0.000	0.000	0.000
47	A	1277	LYS	1	0.909	0.977	47.098	-0.011	-0.011	0.000	0.000	0.000	0.000
48	A	1278	GLU	-1	-0.789	-0.912	43.040	0.003	0.003	0.000	0.000	0.000	0.000
49	A	1279	LEU	0	-0.004	-0.005	41.340	0.001	0.001	0.000	0.000	0.000	0.000
50	A	1280	ILE	0	0.004	0.008	41.261	0.001	0.001	0.000	0.000	0.000	0.000
51	A	1281	ILE	0	-0.016	0.001	40.610	0.003	0.003	0.000	0.000	0.000	0.000
52	A	1282	PHE	0	0.035	-0.003	37.338	0.003	0.003	0.000	0.000	0.000	0.000
53	A	1283	GLY	0	0.048	0.040	36.775	0.000	0.000	0.000	0.000	0.000	0.000
54	A	1284	ASN	0	-0.066	-0.053	33.582	0.001	0.001	0.000	0.000	0.000	0.000
55	A	1285	MET	0	0.022	0.007	32.491	-0.003	-0.003	0.000	0.000	0.000	0.000
56	A	1286	GLN	0	0.001	-0.015	32.925	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	1287	GLU	-1	-0.864	-0.924	33.102	-0.017	-0.017	0.000	0.000	0.000	0.000
58	A	1288	ILE	0	0.001	-0.014	28.207	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	1289	TYR	0	-0.019	-0.020	28.905	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	1290	GLU	-1	-0.890	-0.943	29.317	-0.036	-0.036	0.000	0.000	0.000	0.000
61	A	1291	PHE	0	-0.024	-0.003	24.192	-0.010	-0.010	0.000	0.000	0.000	0.000
62	A	1292	HIS	0	0.007	0.004	22.842	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	1293	ASN	0	-0.007	0.006	25.043	-0.010	-0.010	0.000	0.000	0.000	0.000
64	A	1294	ASN	0	-0.046	-0.026	27.444	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	1295	ILE	0	-0.035	-0.023	24.479	-0.008	-0.008	0.000	0.000	0.000	0.000
66	A	1296	PHE	0	0.037	0.022	19.161	-0.016	-0.016	0.000	0.000	0.000	0.000
67	A	1297	LEU	0	0.029	0.024	19.592	-0.012	-0.012	0.000	0.000	0.000	0.000
68	A	1298	LYS	1	0.901	0.942	19.658	0.079	0.079	0.000	0.000	0.000	0.000
69	A	1299	GLU	-1	-0.820	-0.876	19.647	-0.167	-0.167	0.000	0.000	0.000	0.000
70	A	1300	LEU	0	0.005	-0.011	15.490	-0.030	-0.030	0.000	0.000	0.000	0.000
71	A	1301	GLU	-1	-0.839	-0.932	15.011	-0.215	-0.215	0.000	0.000	0.000	0.000
72	A	1302	LYS	1	0.818	0.908	15.258	0.132	0.132	0.000	0.000	0.000	0.000
73	A	1303	TYR	0	-0.019	-0.021	11.981	-0.009	-0.009	0.000	0.000	0.000	0.000
74	A	1304	GLU	-1	-0.918	-0.944	10.693	-0.512	-0.512	0.000	0.000	0.000	0.000
75	A	1305	GLN	0	-0.108	-0.063	8.265	-0.146	-0.146	0.000	0.000	0.000	0.000
76	A	1306	LEU	0	-0.026	-0.012	7.867	-0.179	-0.179	0.000	0.000	0.000	0.000
77	A	1307	PRO	0	0.044	0.006	5.098	0.190	0.190	0.000	0.000	0.000	0.000
78	A	1308	GLU	-1	-0.822	-0.896	5.473	-1.142	-1.142	0.000	0.000	0.000	0.000
79	A	1309	ASP	-1	-0.870	-0.939	7.874	-0.361	-0.361	0.000	0.000	0.000	0.000
80	A	1310	VAL	0	-0.017	-0.012	10.782	0.060	0.060	0.000	0.000	0.000	0.000
81	A	1311	GLY	0	0.022	0.014	12.748	0.045	0.045	0.000	0.000	0.000	0.000
82	A	1312	HIS	1	0.877	0.921	14.667	0.159	0.159	0.000	0.000	0.000	0.000
83	A	1313	CYS	0	-0.046	0.008	15.891	0.010	0.010	0.000	0.000	0.000	0.000
84	A	1314	PHE	0	0.008	-0.025	15.042	0.017	0.017	0.000	0.000	0.000	0.000
85	A	1315	VAL	0	0.026	0.023	19.009	0.012	0.012	0.000	0.000	0.000	0.000
86	A	1316	THR	0	-0.061	-0.040	20.462	0.002	0.002	0.000	0.000	0.000	0.000
87	A	1317	TRP	0	-0.058	-0.046	21.477	0.012	0.012	0.000	0.000	0.000	0.000
88	A	1318	ALA	0	0.017	0.011	24.048	0.009	0.009	0.000	0.000	0.000	0.000
89	A	1319	ASP	-1	-0.860	-0.930	25.164	-0.020	-0.020	0.000	0.000	0.000	0.000
90	A	1320	LYS	1	0.903	0.958	26.798	0.039	0.039	0.000	0.000	0.000	0.000
91	A	1321	PHE	0	0.016	0.001	21.835	0.007	0.007	0.000	0.000	0.000	0.000
92	A	1322	GLN	0	0.060	0.046	27.211	0.012	0.012	0.000	0.000	0.000	0.000
93	A	1323	MET	0	-0.067	-0.010	29.482	0.003	0.003	0.000	0.000	0.000	0.000
94	A	1324	TYR	0	-0.001	-0.030	25.605	0.006	0.006	0.000	0.000	0.000	0.000
95	A	1325	VAL	0	0.002	0.019	30.110	0.006	0.006	0.000	0.000	0.000	0.000
96	A	1326	THR	0	-0.045	-0.027	32.248	0.003	0.003	0.000	0.000	0.000	0.000
97	A	1327	TYR	0	-0.034	-0.025	32.001	0.001	0.001	0.000	0.000	0.000	0.000
98	A	1328	CYS	0	-0.056	-0.049	30.747	0.004	0.004	0.000	0.000	0.000	0.000
99	A	1329	LYS	1	0.920	0.966	33.545	-0.012	-0.012	0.000	0.000	0.000	0.000
100	A	1330	ASN	0	0.002	0.004	36.838	0.000	0.000	0.000	0.000	0.000	0.000
101	A	1331	LYS	1	0.874	0.961	33.979	-0.036	-0.036	0.000	0.000	0.000	0.000
102	A	1332	PRO	0	0.012	0.007	37.176	0.001	0.001	0.000	0.000	0.000	0.000
103	A	1333	ASP	-1	-0.844	-0.922	39.849	0.022	0.022	0.000	0.000	0.000	0.000
104	A	1334	SER	0	-0.083	-0.044	39.128	0.000	0.000	0.000	0.000	0.000	0.000
105	A	1335	THR	0	-0.038	-0.053	38.786	0.001	0.001	0.000	0.000	0.000	0.000
106	A	1336	GLN	0	0.009	0.004	40.991	0.002	0.002	0.000	0.000	0.000	0.000
107	A	1337	LEU	0	-0.023	0.005	44.404	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	1338	ILE	0	-0.002	-0.021	40.753	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	1339	LEU	0	-0.036	-0.015	44.178	0.000	0.000	0.000	0.000	0.000	0.000
110	A	1340	GLU	-1	-0.898	-0.941	45.916	0.020	0.020	0.000	0.000	0.000	0.000
111	A	1341	HIS	1	0.730	0.871	48.560	-0.018	-0.018	0.000	0.000	0.000	0.000
112	A	1342	ALA	0	0.046	0.041	46.220	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	1343	GLY	0	-0.008	0.005	48.186	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	1344	SER	0	-0.004	-0.026	47.528	0.002	0.002	0.000	0.000	0.000	0.000
115	A	1345	TYR	0	0.043	0.016	46.028	0.000	0.000	0.000	0.000	0.000	0.000
116	A	1346	PHE	0	0.032	-0.013	42.307	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	1347	ASP	-1	-0.896	-0.942	43.350	0.025	0.025	0.000	0.000	0.000	0.000
118	A	1348	GLU	-1	-0.874	-0.927	44.453	0.014	0.014	0.000	0.000	0.000	0.000
119	A	1349	ILE	0	-0.025	0.003	42.762	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	1350	GLN	0	-0.033	-0.022	38.441	0.000	0.000	0.000	0.000	0.000	0.000
121	A	1351	GLN	0	-0.065	-0.039	42.271	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	1352	ARG	1	0.790	0.882	44.642	-0.007	-0.007	0.000	0.000	0.000	0.000
123	A	1353	HIS	0	-0.053	-0.036	42.101	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	1354	GLY	0	-0.029	0.004	41.523	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	1355	LEU	0	-0.023	-0.004	37.643	0.000	0.000	0.000	0.000	0.000	0.000
126	A	1356	ALA	0	0.008	-0.003	33.974	0.003	0.003	0.000	0.000	0.000	0.000
127	A	1357	ASN	0	-0.043	-0.007	30.834	0.010	0.010	0.000	0.000	0.000	0.000
128	A	1358	SER	0	0.118	0.089	34.973	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	1359	ILE	0	0.079	0.026	36.116	0.001	0.001	0.000	0.000	0.000	0.000
130	A	1360	SER	0	-0.007	-0.006	36.282	0.000	0.000	0.000	0.000	0.000	0.000
131	A	1361	SER	0	-0.052	-0.028	32.230	0.005	0.005	0.000	0.000	0.000	0.000
132	A	1362	TYR	0	0.061	0.011	31.612	0.004	0.004	0.000	0.000	0.000	0.000
133	A	1363	LEU	0	0.033	0.028	31.938	0.000	0.000	0.000	0.000	0.000	0.000
134	A	1364	ILE	0	-0.055	-0.017	30.238	0.000	0.000	0.000	0.000	0.000	0.000
135	A	1365	LYS	1	0.873	0.947	27.650	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	1366	PRO	0	0.030	0.025	26.722	0.004	0.004	0.000	0.000	0.000	0.000
137	A	1367	VAL	0	0.012	-0.004	26.732	0.003	0.003	0.000	0.000	0.000	0.000
138	A	1368	GLN	0	-0.018	-0.025	25.139	0.004	0.004	0.000	0.000	0.000	0.000
139	A	1369	ARG	1	0.811	0.917	18.264	0.005	0.005	0.000	0.000	0.000	0.000
140	A	1370	ILE	0	0.037	0.031	21.593	0.005	0.005	0.000	0.000	0.000	0.000
141	A	1371	THR	0	-0.036	-0.018	21.512	0.013	0.013	0.000	0.000	0.000	0.000
142	A	1372	LYS	1	0.822	0.902	15.731	-0.186	-0.186	0.000	0.000	0.000	0.000
143	A	1373	TYR	0	0.006	-0.030	17.258	0.025	0.025	0.000	0.000	0.000	0.000
144	A	1374	GLN	0	0.013	0.003	16.635	0.011	0.011	0.000	0.000	0.000	0.000
145	A	1375	LEU	0	-0.053	-0.032	16.799	0.033	0.033	0.000	0.000	0.000	0.000
146	A	1376	LEU	0	0.024	0.014	12.906	0.062	0.062	0.000	0.000	0.000	0.000
147	A	1377	LEU	0	0.028	0.012	11.950	0.068	0.068	0.000	0.000	0.000	0.000
148	A	1378	LYS	1	0.924	0.960	12.704	-0.172	-0.172	0.000	0.000	0.000	0.000
149	A	1379	GLU	-1	-0.834	-0.901	10.670	0.602	0.602	0.000	0.000	0.000	0.000
150	A	1380	LEU	0	0.045	0.019	6.843	0.292	0.292	0.000	0.000	0.000	0.000
151	A	1381	LEU	0	0.007	0.008	8.614	0.088	0.088	0.000	0.000	0.000	0.000
152	A	1382	THR	0	-0.123	-0.056	10.131	0.085	0.085	0.000	0.000	0.000	0.000
153	A	1383	CYS	0	-0.120	-0.059	5.108	0.270	0.270	0.000	0.000	0.000	0.000
154	A	1384	CYS	0	-0.012	0.005	5.408	0.063	0.063	0.000	0.000	0.000	0.000
155	A	1385	GLU	-1	-0.872	-0.927	7.802	-0.350	-0.350	0.000	0.000	0.000	0.000
156	A	1386	GLU	-1	-0.897	-0.964	10.118	0.235	0.235	0.000	0.000	0.000	0.000
157	A	1387	GLY	0	-0.058	-0.027	13.613	-0.045	-0.045	0.000	0.000	0.000	0.000
158	A	1388	LYN	0	-0.024	0.007	7.381	-0.019	-0.019	0.000	0.000	0.000	0.000
159	A	1389	GLY	0	0.046	0.012	12.033	0.034	0.034	0.000	0.000	0.000	0.000
160	A	1390	GLU	-1	-0.833	-0.896	13.058	-0.103	-0.103	0.000	0.000	0.000	0.000
161	A	1391	ILE	0	-0.023	0.002	10.442	0.025	0.025	0.000	0.000	0.000	0.000
162	A	1392	LYS	1	0.872	0.920	13.890	-0.094	-0.094	0.000	0.000	0.000	0.000
163	A	1393	ASP	-1	-0.844	-0.929	16.650	0.016	0.016	0.000	0.000	0.000	0.000
164	A	1394	GLY	0	0.045	0.012	17.382	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	1395	LEU	0	-0.049	-0.027	16.528	0.012	0.012	0.000	0.000	0.000	0.000
166	A	1396	GLU	-1	-0.847	-0.918	18.339	0.113	0.113	0.000	0.000	0.000	0.000
167	A	1397	VAL	0	0.001	0.019	21.337	-0.002	-0.002	0.000	0.000	0.000	0.000
168	A	1398	MET	0	-0.053	-0.015	19.247	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1399	LEU	0	-0.015	-0.010	21.064	0.009	0.009	0.000	0.000	0.000	0.000
170	A	1400	SER	0	-0.056	-0.032	23.934	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	1401	VAL	0	0.021	0.020	25.993	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	1402	PRO	0	0.019	-0.003	26.294	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	1403	LYS	1	0.857	0.938	28.748	-0.045	-0.045	0.000	0.000	0.000	0.000
174	A	1404	ARG	1	0.943	0.952	28.239	-0.021	-0.021	0.000	0.000	0.000	0.000
175	A	1405	ALA	0	-0.027	-0.006	31.919	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	1406	ASN	0	0.002	-0.003	33.246	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	1407	ASP	-1	-0.792	-0.882	34.597	0.039	0.039	0.000	0.000	0.000	0.000
178	A	1408	ALA	0	-0.012	-0.014	36.463	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	1409	MET	0	0.003	0.016	37.940	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	1410	HIS	0	0.049	0.032	38.152	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	1411	LEU	0	0.014	-0.002	40.864	-0.002	-0.002	0.000	0.000	0.000	0.000
182	A	1412	SER	0	-0.096	-0.051	42.476	-0.002	-0.002	0.000	0.000	0.000	0.000
183	A	1413	MET	0	-0.027	-0.003	43.972	0.000	0.000	0.000	0.000	0.000	0.000
184	A	1414	LEU	0	-0.071	-0.023	46.308	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1415	GLU	-1	-0.779	-0.881	48.034	0.017	0.017	0.000	0.000	0.000	0.000
186	A	1416	GLY	0	0.013	-0.012	51.704	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1417	PHE	0	-0.044	-0.018	47.225	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1418	ASP	-1	-0.920	-0.950	51.836	0.009	0.009	0.000	0.000	0.000	0.000
189	A	1419	GLU	-1	-0.820	-0.893	50.710	0.005	0.005	0.000	0.000	0.000	0.000
190	A	1420	ASN	0	-0.044	-0.005	47.836	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1421	ILE	0	0.066	0.024	43.418	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1422	GLU	-1	-0.831	-0.915	43.202	0.004	0.004	0.000	0.000	0.000	0.000
193	A	1423	SER	0	-0.051	-0.042	43.913	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	1424	GLN	0	-0.059	-0.026	43.963	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1425	GLY	0	0.036	0.024	41.349	0.001	0.001	0.000	0.000	0.000	0.000
196	A	1426	GLU	-1	-0.890	-0.957	34.043	0.009	0.009	0.000	0.000	0.000	0.000
197	A	1427	LEU	0	-0.078	-0.041	37.797	0.001	0.001	0.000	0.000	0.000	0.000
198	A	1428	ILE	0	0.009	0.001	34.173	0.001	0.001	0.000	0.000	0.000	0.000
199	A	1429	LEU	0	-0.050	-0.035	33.669	0.005	0.005	0.000	0.000	0.000	0.000
200	A	1430	GLN	0	-0.019	-0.023	36.522	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	1431	GLU	-1	-0.870	-0.907	37.601	0.056	0.056	0.000	0.000	0.000	0.000
202	A	1432	SER	0	-0.007	0.003	40.306	-0.005	-0.005	0.000	0.000	0.000	0.000
203	A	1433	PHE	0	-0.024	-0.013	40.166	0.002	0.002	0.000	0.000	0.000	0.000
204	A	1434	GLN	0	-0.057	-0.027	45.134	-0.004	-0.004	0.000	0.000	0.000	0.000
205	A	1435	VAL	0	0.009	-0.018	48.115	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1436	TRP	0	-0.070	-0.027	49.342	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1437	ASP	-1	-0.814	-0.923	53.521	0.018	0.018	0.000	0.000	0.000	0.000
208	A	1438	PRO	0	-0.070	-0.025	55.614	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1439	LYS	1	0.835	0.889	58.101	-0.014	-0.014	0.000	0.000	0.000	0.000
210	A	1440	THR	0	-0.071	-0.010	57.863	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1441	LEU	0	0.055	0.022	60.612	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1442	ILE	0	0.017	0.017	61.599	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1443	ARG	1	0.997	1.008	54.805	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	1444	LYS	1	0.939	0.957	56.593	-0.026	-0.026	0.000	0.000	0.000	0.000
215	A	1445	GLY	0	0.024	0.025	52.825	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	1446	ARG	1	0.787	0.869	52.811	-0.022	-0.022	0.000	0.000	0.000	0.000
217	A	1447	GLU	-1	-0.772	-0.873	47.040	0.038	0.038	0.000	0.000	0.000	0.000
218	A	1448	ARG	1	0.805	0.906	48.076	-0.026	-0.026	0.000	0.000	0.000	0.000
219	A	1449	HIS	0	0.067	0.034	41.224	0.002	0.002	0.000	0.000	0.000	0.000
220	A	1450	LEU	0	-0.069	-0.032	43.489	-0.003	-0.003	0.000	0.000	0.000	0.000
221	A	1451	PHE	0	0.039	0.017	41.367	0.002	0.002	0.000	0.000	0.000	0.000
222	A	1452	LEU	0	-0.021	-0.005	37.931	-0.002	-0.002	0.000	0.000	0.000	0.000
223	A	1453	PHE	0	0.012	-0.002	39.419	0.002	0.002	0.000	0.000	0.000	0.000
224	A	1454	GLU	-1	-0.812	-0.894	37.360	0.001	0.001	0.000	0.000	0.000	0.000
225	A	1455	MET	0	-0.029	0.003	40.375	-0.001	-0.001	0.000	0.000	0.000	0.000
226	A	1456	SER	0	-0.034	-0.038	43.795	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1457	LEU	0	0.025	0.032	43.102	0.001	0.001	0.000	0.000	0.000	0.000
228	A	1458	VAL	0	-0.004	-0.004	45.171	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1459	PHE	0	0.008	0.001	46.314	0.003	0.003	0.000	0.000	0.000	0.000
230	A	1460	SER	0	0.016	-0.008	47.264	-0.001	-0.001	0.000	0.000	0.000	0.000
231	A	1461	LYS	1	0.877	0.924	49.410	-0.025	-0.025	0.000	0.000	0.000	0.000
232	A	1462	GLU	-1	-0.779	-0.830	46.656	0.035	0.035	0.000	0.000	0.000	0.000
233	A	1463	VAL	0	-0.103	-0.050	49.842	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1464	LYS	1	0.910	0.942	47.552	-0.036	-0.036	0.000	0.000	0.000	0.000
235	A	1465	ASP	-1	-0.782	-0.848	53.044	0.025	0.025	0.000	0.000	0.000	0.000
236	A	1466	SER	0	0.005	-0.015	55.263	0.001	0.001	0.000	0.000	0.000	0.000
237	A	1467	SER	0	-0.075	-0.046	53.620	0.001	0.001	0.000	0.000	0.000	0.000
238	A	1468	GLY	0	0.022	0.015	51.715	0.002	0.002	0.000	0.000	0.000	0.000
239	A	1469	ARG	1	0.886	0.927	49.455	-0.023	-0.023	0.000	0.000	0.000	0.000
240	A	1470	SER	0	-0.033	-0.053	46.959	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	1471	LYS	1	0.824	0.909	48.538	-0.020	-0.020	0.000	0.000	0.000	0.000
242	A	1472	TYR	0	0.008	-0.016	42.757	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1473	LEU	0	-0.030	-0.008	49.386	-0.002	-0.002	0.000	0.000	0.000	0.000
244	A	1474	TYR	0	0.088	0.042	50.484	0.001	0.001	0.000	0.000	0.000	0.000
245	A	1475	LYS	1	0.745	0.874	51.878	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	1476	SER	0	0.008	-0.001	52.015	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	1477	LYS	1	0.821	0.892	48.527	-0.006	-0.006	0.000	0.000	0.000	0.000
248	A	1478	LEU	0	-0.031	0.008	48.568	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	1479	PHE	0	0.052	0.020	48.021	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1480	THR	0	-0.006	-0.020	42.606	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1481	SER	0	0.025	0.011	45.456	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1482	GLU	-1	-0.990	-0.993	46.864	0.005	0.005	0.000	0.000	0.000	0.000
253	A	1483	LEU	0	-0.027	-0.008	44.233	0.001	0.001	0.000	0.000	0.000	0.000
254	A	1484	GLY	0	0.056	0.049	46.791	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	1485	VAL	0	0.022	-0.008	42.335	0.002	0.002	0.000	0.000	0.000	0.000
256	A	1486	THR	0	-0.083	-0.047	45.524	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	1487	GLU	-1	-0.795	-0.890	38.835	0.035	0.035	0.000	0.000	0.000	0.000
258	A	1488	HIS	0	-0.023	-0.015	43.525	0.003	0.003	0.000	0.000	0.000	0.000
259	A	1489	VAL	0	-0.032	-0.016	45.512	-0.003	-0.003	0.000	0.000	0.000	0.000
260	A	1490	GLU	-1	-0.858	-0.934	47.940	0.033	0.033	0.000	0.000	0.000	0.000
261	A	1491	GLY	0	0.007	0.002	49.561	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1492	ASP	-1	-0.805	-0.880	45.719	0.043	0.043	0.000	0.000	0.000	0.000
263	A	1493	PRO	0	0.057	0.030	41.853	-0.001	-0.001	0.000	0.000	0.000	0.000
264	A	1494	CYS	0	0.005	0.014	41.820	0.001	0.001	0.000	0.000	0.000	0.000
265	A	1495	LYS	1	0.824	0.909	42.870	-0.035	-0.035	0.000	0.000	0.000	0.000
266	A	1496	PHE	0	0.032	0.035	42.641	0.000	0.000	0.000	0.000	0.000	0.000
267	A	1497	ALA	0	-0.043	-0.038	45.386	-0.001	-0.001	0.000	0.000	0.000	0.000
268	A	1498	LEU	0	0.039	0.034	44.288	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1499	TRP	0	-0.059	-0.025	48.333	0.001	0.001	0.000	0.000	0.000	0.000
270	A	1500	VAL	0	0.080	0.041	50.026	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1501	GLY	0	0.019	0.012	51.902	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1502	ARG	1	0.950	0.966	52.720	-0.002	-0.002	0.000	0.000	0.000	0.000
273	A	1503	THR	0	-0.008	-0.013	53.825	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1504	PRO	0	0.007	0.036	53.232	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1505	THR	0	0.038	-0.004	55.227	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1506	SER	0	0.001	-0.007	57.309	0.001	0.001	0.000	0.000	0.000	0.000
277	A	1507	ASP	-1	-0.849	-0.921	59.223	0.013	0.013	0.000	0.000	0.000	0.000
278	A	1508	ASN	0	0.017	0.004	55.667	0.001	0.001	0.000	0.000	0.000	0.000
279	A	1509	LYS	1	0.919	0.983	50.713	-0.018	-0.018	0.000	0.000	0.000	0.000
280	A	1510	ILE	0	0.011	0.009	50.037	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1511	VAL	0	-0.051	-0.029	49.493	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1512	LEU	0	0.022	0.016	45.172	0.000	0.000	0.000	0.000	0.000	0.000
283	A	1513	LYS	1	0.837	0.898	45.017	-0.043	-0.043	0.000	0.000	0.000	0.000
284	A	1514	ALA	0	0.042	0.025	40.206	0.000	0.000	0.000	0.000	0.000	0.000
285	A	1515	SER	0	0.004	-0.006	39.023	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1516	SER	0	-0.001	-0.023	35.631	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1517	ILE	0	0.002	-0.004	36.537	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	1518	GLU	-1	-0.791	-0.887	32.323	0.073	0.073	0.000	0.000	0.000	0.000
289	A	1519	ASN	0	0.003	-0.001	34.321	0.001	0.001	0.000	0.000	0.000	0.000
290	A	1520	LYS	1	0.779	0.892	36.236	-0.044	-0.044	0.000	0.000	0.000	0.000
291	A	1521	GLN	0	-0.024	-0.023	33.937	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1522	ASP	-1	-0.797	-0.891	31.576	0.048	0.048	0.000	0.000	0.000	0.000
293	A	1523	TRP	0	0.068	0.018	34.147	-0.007	-0.007	0.000	0.000	0.000	0.000
294	A	1524	ILE	0	-0.069	-0.030	37.512	-0.004	-0.004	0.000	0.000	0.000	0.000
295	A	1525	LYS	1	0.847	0.925	29.437	-0.053	-0.053	0.000	0.000	0.000	0.000
296	A	1526	HIS	0	0.016	0.000	31.499	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	1527	ILE	0	-0.011	-0.004	35.840	-0.004	-0.004	0.000	0.000	0.000	0.000
298	A	1528	ARG	1	0.810	0.879	37.580	-0.028	-0.028	0.000	0.000	0.000	0.000
299	A	1529	GLU	-1	-0.841	-0.905	33.360	0.003	0.003	0.000	0.000	0.000	0.000
300	A	1530	VAL	0	0.010	0.008	36.880	-0.003	-0.003	0.000	0.000	0.000	0.000
301	A	1531	ILE	0	-0.053	-0.028	39.473	-0.002	-0.002	0.000	0.000	0.000	0.000
302	A	1532	GLN	0	-0.076	-0.026	35.564	-0.003	-0.003	0.000	0.000	0.000	0.000
303	A	1533	GLU	-1	-0.922	-0.956	37.908	-0.010	-0.010	0.000	0.000	0.000	0.000
304	A	1534	ARG	1	0.865	0.942	39.770	0.000	0.000	0.000	0.000	0.000	0.000
305	A	1535	THR	0	-0.115	-0.056	43.082	-0.001	-0.001	0.000	0.000	0.000	0.000

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