FMO DATABASE

FMODB ID: 63QLZ

Calculation Name: 1B89-A-Xray308

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	323
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-4257575.921765
FMO2-HF: Nuclear repulsion	4126214.11569
FMO2-HF: Total energy	-131361.806075
FMO2-MP2: Total energy	-131746.458486

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:1181:ACE )

Summations of interaction energy for fragment #1(A:1181:ACE )

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.
-0.402	0.943	0.304	-0.674	-0.975	-0.002

Interaction energy analysis for fragmet #1(A:1181:ACE )

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 : 0.002

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	1183	LEU	0	0.058	0.021	3.850	0.442	1.405	-0.005	-0.415	-0.544	-0.001
4	A	1184	ALA	0	-0.043	-0.026	2.830	0.097	0.402	0.309	-0.250	-0.363	-0.001
5	A	1185	GLU	-1	-0.817	-0.917	4.897	-0.475	-0.398	0.000	-0.009	-0.068	0.000
6	A	1186	LEU	0	-0.069	-0.021	6.522	0.065	0.065	0.000	0.000	0.000	0.000
7	A	1187	GLU	-1	-0.869	-0.951	8.770	-0.308	-0.308	0.000	0.000	0.000	0.000
8	A	1188	GLU	-1	-0.947	-0.961	8.967	0.182	0.182	0.000	0.000	0.000	0.000
9	A	1189	PHE	0	0.052	-0.005	10.265	0.027	0.027	0.000	0.000	0.000	0.000
10	A	1190	ILE	0	-0.094	-0.040	11.933	0.020	0.020	0.000	0.000	0.000	0.000
11	A	1191	ASN	0	-0.073	-0.012	13.343	0.009	0.009	0.000	0.000	0.000	0.000
12	A	1192	GLY	0	-0.006	-0.008	15.217	0.015	0.015	0.000	0.000	0.000	0.000
13	A	1193	PRO	0	-0.058	-0.013	16.514	-0.008	-0.008	0.000	0.000	0.000	0.000
14	A	1194	NME	0	0.012	0.008	17.119	0.002	0.002	0.000	0.000	0.000	0.000
15	A	1209	ACE	0	0.013	-0.003	12.235	0.004	0.004	0.000	0.000	0.000	0.000
16	A	1210	MET	0	-0.019	-0.018	7.952	0.064	0.064	0.000	0.000	0.000	0.000
17	A	1211	TYR	0	0.061	0.023	9.361	0.012	0.012	0.000	0.000	0.000	0.000
18	A	1212	ASP	-1	-0.725	-0.864	6.746	-1.079	-1.079	0.000	0.000	0.000	0.000
19	A	1213	ALA	0	-0.025	0.003	6.336	-0.188	-0.188	0.000	0.000	0.000	0.000
20	A	1214	ALA	0	0.047	0.014	7.761	0.092	0.092	0.000	0.000	0.000	0.000
21	A	1215	LYS	1	0.913	0.998	10.527	0.789	0.789	0.000	0.000	0.000	0.000
22	A	1216	LEU	0	-0.036	-0.036	7.616	0.060	0.060	0.000	0.000	0.000	0.000
23	A	1217	LEU	0	0.031	0.035	10.470	0.091	0.091	0.000	0.000	0.000	0.000
24	A	1218	TYR	0	-0.006	-0.020	12.906	0.068	0.068	0.000	0.000	0.000	0.000
25	A	1219	ASN	0	-0.035	-0.005	14.574	0.048	0.048	0.000	0.000	0.000	0.000
26	A	1220	ASN	0	0.031	0.013	14.409	-0.009	-0.009	0.000	0.000	0.000	0.000
27	A	1221	VAL	0	-0.049	-0.015	17.042	0.028	0.028	0.000	0.000	0.000	0.000
28	A	1222	SER	0	-0.009	0.002	18.633	0.020	0.020	0.000	0.000	0.000	0.000
29	A	1223	ASN	0	-0.009	-0.001	19.563	0.014	0.014	0.000	0.000	0.000	0.000
30	A	1224	PHE	0	0.045	-0.009	20.538	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	1225	GLY	0	-0.009	0.006	21.938	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	1226	ARG	1	0.933	0.953	18.636	0.107	0.107	0.000	0.000	0.000	0.000
33	A	1227	LEU	0	0.004	0.027	16.113	-0.013	-0.013	0.000	0.000	0.000	0.000
34	A	1228	ALA	0	-0.002	-0.003	17.891	-0.026	-0.026	0.000	0.000	0.000	0.000
35	A	1229	SER	0	-0.009	0.016	20.173	-0.010	-0.010	0.000	0.000	0.000	0.000
36	A	1230	THR	0	-0.028	-0.043	14.704	-0.017	-0.017	0.000	0.000	0.000	0.000
37	A	1231	LEU	0	0.038	0.022	15.299	-0.021	-0.021	0.000	0.000	0.000	0.000
38	A	1232	VAL	0	0.030	0.029	16.961	-0.005	-0.005	0.000	0.000	0.000	0.000
39	A	1233	HIS	0	-0.101	-0.028	14.943	0.026	0.026	0.000	0.000	0.000	0.000
40	A	1234	LEU	0	-0.052	-0.028	11.202	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	1235	GLY	0	-0.005	-0.005	15.190	-0.020	-0.020	0.000	0.000	0.000	0.000
42	A	1236	GLU	-1	-0.924	-0.959	13.394	-0.495	-0.495	0.000	0.000	0.000	0.000
43	A	1237	TYR	0	0.048	-0.006	17.987	0.006	0.006	0.000	0.000	0.000	0.000
44	A	1238	GLN	0	0.032	0.006	21.659	0.000	0.000	0.000	0.000	0.000	0.000
45	A	1239	ALA	0	0.041	0.032	18.995	0.009	0.009	0.000	0.000	0.000	0.000
46	A	1240	ALA	0	0.006	0.003	20.268	0.007	0.007	0.000	0.000	0.000	0.000
47	A	1241	VAL	0	-0.011	-0.013	21.404	0.017	0.017	0.000	0.000	0.000	0.000
48	A	1242	ASP	-1	-0.921	-0.968	22.564	-0.160	-0.160	0.000	0.000	0.000	0.000
49	A	1243	GLY	0	-0.044	-0.030	21.980	0.009	0.009	0.000	0.000	0.000	0.000
50	A	1244	ALA	0	0.056	0.017	22.880	0.012	0.012	0.000	0.000	0.000	0.000
51	A	1245	ARG	1	0.938	0.980	25.869	0.128	0.128	0.000	0.000	0.000	0.000
52	A	1246	LYS	1	0.871	0.942	22.908	0.175	0.175	0.000	0.000	0.000	0.000
53	A	1247	ALA	0	-0.027	-0.023	24.769	0.007	0.007	0.000	0.000	0.000	0.000
54	A	1248	ASN	0	-0.053	-0.013	26.600	0.009	0.009	0.000	0.000	0.000	0.000
55	A	1249	SER	0	0.022	0.019	28.750	0.010	0.010	0.000	0.000	0.000	0.000
56	A	1250	THR	0	0.079	0.024	30.509	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	1251	ARG	1	0.970	0.983	28.948	0.064	0.064	0.000	0.000	0.000	0.000
58	A	1252	THR	0	0.015	0.008	25.590	0.000	0.000	0.000	0.000	0.000	0.000
59	A	1253	TRP	0	0.066	0.008	27.354	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	1254	LYS	1	0.845	0.941	29.514	0.055	0.055	0.000	0.000	0.000	0.000
61	A	1255	GLU	-1	-0.949	-0.957	24.384	-0.105	-0.105	0.000	0.000	0.000	0.000
62	A	1256	VAL	0	0.004	-0.012	23.929	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	1257	CYS	0	-0.054	-0.025	25.906	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	1258	PHE	0	0.012	-0.002	28.848	0.001	0.001	0.000	0.000	0.000	0.000
65	A	1259	ALA	0	0.055	0.040	23.870	0.001	0.001	0.000	0.000	0.000	0.000
66	A	1260	CYS	0	-0.090	-0.050	25.607	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	1261	VAL	0	0.009	0.015	26.516	0.002	0.002	0.000	0.000	0.000	0.000
68	A	1262	ASP	-1	-0.829	-0.888	26.298	-0.079	-0.079	0.000	0.000	0.000	0.000
69	A	1263	GLY	0	-0.077	-0.044	25.048	0.002	0.002	0.000	0.000	0.000	0.000
70	A	1264	LYS	1	0.827	0.896	25.870	0.080	0.080	0.000	0.000	0.000	0.000
71	A	1265	GLU	-1	-0.924	-0.937	24.955	-0.130	-0.130	0.000	0.000	0.000	0.000
72	A	1266	PHE	0	0.081	0.010	28.348	0.000	0.000	0.000	0.000	0.000	0.000
73	A	1267	ARG	1	0.949	0.972	31.545	0.086	0.086	0.000	0.000	0.000	0.000
74	A	1268	LEU	0	0.011	0.005	25.532	0.001	0.001	0.000	0.000	0.000	0.000
75	A	1269	ALA	0	0.066	0.024	29.646	0.002	0.002	0.000	0.000	0.000	0.000
76	A	1270	GLN	0	0.043	0.032	30.687	0.006	0.006	0.000	0.000	0.000	0.000
77	A	1271	MET	0	-0.041	-0.011	30.894	0.001	0.001	0.000	0.000	0.000	0.000
78	A	1272	CYS	0	-0.107	-0.027	28.804	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	1273	GLY	0	0.071	0.028	31.169	0.000	0.000	0.000	0.000	0.000	0.000
80	A	1274	LEU	0	-0.045	-0.034	34.161	0.005	0.005	0.000	0.000	0.000	0.000
81	A	1275	HIS	0	-0.056	-0.020	32.113	0.005	0.005	0.000	0.000	0.000	0.000
82	A	1276	ILE	0	-0.025	-0.009	32.332	0.002	0.002	0.000	0.000	0.000	0.000
83	A	1277	VAL	0	0.065	0.034	36.512	0.004	0.004	0.000	0.000	0.000	0.000
84	A	1278	VAL	0	-0.010	-0.009	39.084	0.003	0.003	0.000	0.000	0.000	0.000
85	A	1279	HIS	0	-0.067	-0.026	36.327	0.003	0.003	0.000	0.000	0.000	0.000
86	A	1280	ALA	0	0.042	0.031	41.014	0.000	0.000	0.000	0.000	0.000	0.000
87	A	1281	ASP	-1	-0.915	-0.962	41.396	-0.038	-0.038	0.000	0.000	0.000	0.000
88	A	1282	GLU	-1	-0.912	-0.979	36.466	-0.053	-0.053	0.000	0.000	0.000	0.000
89	A	1283	LEU	0	-0.088	-0.032	39.190	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	1284	GLU	-1	-0.889	-0.948	40.859	-0.035	-0.035	0.000	0.000	0.000	0.000
91	A	1285	GLU	-1	-0.851	-0.924	34.610	-0.053	-0.053	0.000	0.000	0.000	0.000
92	A	1286	LEU	0	-0.014	-0.010	35.196	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	1287	ILE	0	0.006	-0.007	37.315	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	1288	ASN	0	-0.016	-0.039	39.882	0.000	0.000	0.000	0.000	0.000	0.000
95	A	1289	TYR	0	-0.030	-0.004	29.922	0.002	0.002	0.000	0.000	0.000	0.000
96	A	1290	TYR	0	0.009	-0.027	33.875	-0.001	-0.001	0.000	0.000	0.000	0.000
97	A	1291	GLN	0	-0.045	-0.014	37.143	0.002	0.002	0.000	0.000	0.000	0.000
98	A	1292	ASP	-1	-0.862	-0.914	37.574	-0.039	-0.039	0.000	0.000	0.000	0.000
99	A	1293	ARG	1	0.789	0.921	32.176	0.056	0.056	0.000	0.000	0.000	0.000
100	A	1294	GLY	0	0.018	-0.015	36.167	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	1295	TYR	0	-0.036	0.003	32.944	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	1296	PHE	0	0.035	-0.010	38.202	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	1297	GLU	-1	-0.847	-0.930	40.914	-0.043	-0.043	0.000	0.000	0.000	0.000
104	A	1298	GLU	-1	-0.840	-0.902	35.989	-0.058	-0.058	0.000	0.000	0.000	0.000
105	A	1299	LEU	0	-0.034	0.001	38.869	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	1300	ILE	0	0.001	-0.026	39.819	0.001	0.001	0.000	0.000	0.000	0.000
107	A	1301	THR	0	-0.030	-0.029	39.763	0.001	0.001	0.000	0.000	0.000	0.000
108	A	1302	MET	0	-0.076	-0.027	35.402	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	1303	LEU	0	0.002	-0.016	39.693	0.000	0.000	0.000	0.000	0.000	0.000
110	A	1304	GLU	-1	-0.854	-0.865	42.834	-0.041	-0.041	0.000	0.000	0.000	0.000
111	A	1305	ALA	0	-0.019	-0.002	40.613	0.001	0.001	0.000	0.000	0.000	0.000
112	A	1306	ALA	0	-0.006	-0.014	41.429	0.001	0.001	0.000	0.000	0.000	0.000
113	A	1307	LEU	0	-0.018	-0.007	42.601	0.001	0.001	0.000	0.000	0.000	0.000
114	A	1308	GLY	0	-0.019	-0.001	45.156	0.002	0.002	0.000	0.000	0.000	0.000
115	A	1309	LEU	0	-0.079	-0.035	40.071	0.000	0.000	0.000	0.000	0.000	0.000
116	A	1310	GLU	-1	-0.880	-0.947	43.902	-0.043	-0.043	0.000	0.000	0.000	0.000
117	A	1311	ARG	1	0.861	0.940	38.847	0.056	0.056	0.000	0.000	0.000	0.000
118	A	1312	ALA	0	0.030	0.030	44.822	0.000	0.000	0.000	0.000	0.000	0.000
119	A	1313	HIS	0	0.022	-0.023	43.689	0.005	0.005	0.000	0.000	0.000	0.000
120	A	1314	MET	0	0.011	0.003	48.133	0.000	0.000	0.000	0.000	0.000	0.000
121	A	1315	GLY	0	0.014	0.007	47.491	0.001	0.001	0.000	0.000	0.000	0.000
122	A	1316	MET	0	-0.009	0.013	43.829	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	1317	PHE	0	0.054	0.024	46.590	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1318	THR	0	-0.020	-0.006	49.904	0.002	0.002	0.000	0.000	0.000	0.000
125	A	1319	GLU	-1	-0.793	-0.909	45.975	-0.033	-0.033	0.000	0.000	0.000	0.000
126	A	1320	LEU	0	-0.001	0.032	45.937	0.000	0.000	0.000	0.000	0.000	0.000
127	A	1321	ALA	0	0.000	0.010	48.141	0.001	0.001	0.000	0.000	0.000	0.000
128	A	1322	ILE	0	0.023	0.002	49.691	0.001	0.001	0.000	0.000	0.000	0.000
129	A	1323	LEU	0	-0.020	0.003	44.251	0.001	0.001	0.000	0.000	0.000	0.000
130	A	1324	TYR	0	-0.015	-0.086	47.763	0.001	0.001	0.000	0.000	0.000	0.000
131	A	1325	SER	0	-0.025	-0.014	50.562	0.001	0.001	0.000	0.000	0.000	0.000
132	A	1326	LYS	1	0.910	0.961	48.020	0.031	0.031	0.000	0.000	0.000	0.000
133	A	1327	PHE	0	-0.032	-0.019	46.635	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	1328	LYS	1	0.761	0.887	46.115	0.038	0.038	0.000	0.000	0.000	0.000
135	A	1329	PRO	0	0.094	0.051	51.230	0.000	0.000	0.000	0.000	0.000	0.000
136	A	1330	GLN	0	0.003	-0.003	53.054	0.000	0.000	0.000	0.000	0.000	0.000
137	A	1331	LYS	1	0.952	0.986	48.414	0.038	0.038	0.000	0.000	0.000	0.000
138	A	1332	MET	0	-0.023	0.011	53.844	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1333	ARG	1	0.884	0.945	54.940	0.023	0.023	0.000	0.000	0.000	0.000
140	A	1334	GLU	-1	-0.914	-0.970	55.614	-0.031	-0.031	0.000	0.000	0.000	0.000
141	A	1335	HIS	0	0.015	0.020	50.618	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	1336	LEU	0	-0.018	-0.013	54.826	0.000	0.000	0.000	0.000	0.000	0.000
143	A	1337	GLU	-1	-0.895	-0.951	57.531	-0.023	-0.023	0.000	0.000	0.000	0.000
144	A	1338	LEU	0	-0.026	-0.004	54.721	0.000	0.000	0.000	0.000	0.000	0.000
145	A	1339	PHE	0	-0.035	-0.037	51.519	0.000	0.000	0.000	0.000	0.000	0.000
146	A	1340	TRP	0	0.035	0.009	55.628	0.000	0.000	0.000	0.000	0.000	0.000
147	A	1341	SER	0	0.004	0.002	58.260	0.000	0.000	0.000	0.000	0.000	0.000
148	A	1342	ARG	1	0.847	0.937	50.322	0.034	0.034	0.000	0.000	0.000	0.000
149	A	1343	VAL	0	0.025	0.007	53.181	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	1344	ASN	0	-0.004	0.005	54.031	0.002	0.002	0.000	0.000	0.000	0.000
151	A	1345	ILE	0	0.081	0.022	55.760	0.000	0.000	0.000	0.000	0.000	0.000
152	A	1346	PRO	0	0.027	0.019	58.763	0.000	0.000	0.000	0.000	0.000	0.000
153	A	1347	LYS	1	0.835	0.909	49.332	0.030	0.030	0.000	0.000	0.000	0.000
154	A	1348	VAL	0	0.038	0.006	54.171	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1349	LEU	0	0.023	0.027	56.224	0.000	0.000	0.000	0.000	0.000	0.000
156	A	1350	ARG	1	0.901	0.968	57.392	0.020	0.020	0.000	0.000	0.000	0.000
157	A	1351	ALA	0	0.007	-0.009	54.233	0.000	0.000	0.000	0.000	0.000	0.000
158	A	1352	ALA	0	0.051	0.016	56.169	0.000	0.000	0.000	0.000	0.000	0.000
159	A	1353	GLU	-1	-1.000	-1.003	58.650	-0.018	-0.018	0.000	0.000	0.000	0.000
160	A	1354	GLN	0	-0.068	-0.049	56.046	0.001	0.001	0.000	0.000	0.000	0.000
161	A	1355	ALA	0	0.008	0.020	55.938	0.000	0.000	0.000	0.000	0.000	0.000
162	A	1356	HIS	0	-0.057	-0.030	57.846	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1357	LEU	0	0.026	0.022	56.522	0.000	0.000	0.000	0.000	0.000	0.000
164	A	1358	TRP	0	-0.010	-0.009	61.152	0.000	0.000	0.000	0.000	0.000	0.000
165	A	1359	ALA	0	0.037	0.021	63.649	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1360	GLU	-1	-0.851	-0.945	59.148	-0.023	-0.023	0.000	0.000	0.000	0.000
167	A	1361	LEU	0	0.005	0.002	62.087	0.000	0.000	0.000	0.000	0.000	0.000
168	A	1362	VAL	0	-0.021	0.000	63.553	0.000	0.000	0.000	0.000	0.000	0.000
169	A	1363	PHE	0	-0.025	-0.002	61.156	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1364	LEU	0	0.032	0.008	58.898	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1365	TYR	0	-0.028	-0.010	63.483	0.000	0.000	0.000	0.000	0.000	0.000
172	A	1366	ASP	-1	-0.948	-0.965	66.393	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	1367	LYS	1	0.927	0.980	63.511	0.021	0.021	0.000	0.000	0.000	0.000
174	A	1368	TYR	0	-0.130	-0.066	63.529	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1369	GLU	-1	-0.935	-0.976	65.562	-0.017	-0.017	0.000	0.000	0.000	0.000
176	A	1370	GLU	-1	-0.919	-0.954	66.109	-0.017	-0.017	0.000	0.000	0.000	0.000
177	A	1371	TYR	0	0.076	-0.006	69.676	0.000	0.000	0.000	0.000	0.000	0.000
178	A	1372	ASP	-1	-0.774	-0.881	72.520	-0.014	-0.014	0.000	0.000	0.000	0.000
179	A	1373	ASN	0	-0.007	-0.009	68.796	0.000	0.000	0.000	0.000	0.000	0.000
180	A	1374	ALA	0	0.049	0.038	69.574	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1375	ILE	0	0.016	0.005	70.528	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1376	ILE	0	-0.026	-0.019	72.056	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1377	THR	0	-0.019	-0.011	67.511	0.000	0.000	0.000	0.000	0.000	0.000
184	A	1378	MET	0	-0.081	-0.031	70.594	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1379	MET	0	-0.053	-0.020	72.382	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1380	ASN	0	-0.012	-0.002	71.390	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1381	HIS	1	0.871	0.947	67.992	0.017	0.017	0.000	0.000	0.000	0.000
188	A	1382	PRO	0	0.007	-0.012	70.396	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1383	THR	0	-0.002	0.000	69.254	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1384	ASP	-1	-0.923	-0.957	65.483	-0.019	-0.019	0.000	0.000	0.000	0.000
191	A	1385	ALA	0	-0.006	-0.002	68.165	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1386	TRP	0	-0.034	0.011	69.082	0.000	0.000	0.000	0.000	0.000	0.000
193	A	1387	LYS	1	0.961	0.978	68.756	0.018	0.018	0.000	0.000	0.000	0.000
194	A	1388	GLU	-1	-0.905	-0.970	73.839	-0.014	-0.014	0.000	0.000	0.000	0.000
195	A	1389	GLY	0	-0.010	-0.012	76.653	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1390	GLN	0	0.117	0.044	69.563	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1391	PHE	0	0.007	0.000	74.724	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1392	LYS	1	0.927	0.950	76.580	0.014	0.014	0.000	0.000	0.000	0.000
199	A	1393	ASP	-1	-0.899	-0.927	75.713	-0.015	-0.015	0.000	0.000	0.000	0.000
200	A	1394	ILE	0	-0.065	-0.039	71.508	0.000	0.000	0.000	0.000	0.000	0.000
201	A	1395	ILE	0	-0.005	-0.014	75.738	0.000	0.000	0.000	0.000	0.000	0.000
202	A	1396	THR	0	-0.003	0.001	78.623	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1397	LYS	1	0.888	0.946	74.632	0.016	0.016	0.000	0.000	0.000	0.000
204	A	1398	VAL	0	-0.033	0.018	76.842	0.000	0.000	0.000	0.000	0.000	0.000
205	A	1399	ALA	0	0.019	0.009	77.105	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1400	ASN	0	-0.004	-0.017	78.359	0.001	0.001	0.000	0.000	0.000	0.000
207	A	1401	VAL	0	0.049	0.013	80.232	0.000	0.000	0.000	0.000	0.000	0.000
208	A	1402	GLU	-1	-0.812	-0.883	82.394	-0.010	-0.010	0.000	0.000	0.000	0.000
209	A	1403	LEU	0	-0.014	-0.024	76.546	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1404	TYR	0	0.036	0.020	81.077	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1405	TYR	0	0.034	0.029	83.770	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1406	ARG	1	0.938	0.978	75.784	0.013	0.013	0.000	0.000	0.000	0.000
213	A	1407	ALA	0	0.029	0.009	80.783	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1408	ILE	0	-0.039	-0.020	82.053	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1409	GLN	0	-0.004	0.001	84.116	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1410	PHE	0	0.022	0.015	77.189	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1411	TYR	0	0.024	-0.019	79.129	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1412	LEU	0	-0.050	-0.014	83.420	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1413	GLU	-1	-0.952	-0.966	83.854	-0.011	-0.011	0.000	0.000	0.000	0.000
220	A	1414	PHE	0	-0.026	-0.009	80.791	0.000	0.000	0.000	0.000	0.000	0.000
221	A	1415	LYS	1	0.818	0.912	77.747	0.013	0.013	0.000	0.000	0.000	0.000
222	A	1416	PRO	0	0.084	0.031	83.565	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1417	LEU	0	-0.001	-0.011	86.097	0.000	0.000	0.000	0.000	0.000	0.000
224	A	1418	LEU	0	0.015	0.018	81.133	0.000	0.000	0.000	0.000	0.000	0.000
225	A	1419	LEU	0	0.002	0.003	85.193	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1420	ASN	0	0.013	-0.020	87.069	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1421	ASP	-1	-0.876	-0.937	85.682	-0.012	-0.012	0.000	0.000	0.000	0.000
228	A	1422	LEU	0	-0.031	-0.002	82.158	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1423	LEU	0	0.020	-0.007	85.206	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1424	MET	0	-0.058	-0.025	88.154	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1425	VAL	0	-0.002	-0.002	82.865	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1426	LEU	0	-0.062	-0.021	83.297	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1427	SER	0	0.016	-0.010	86.539	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1428	PRO	0	-0.039	-0.014	87.756	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1429	ARG	1	0.837	0.931	81.209	0.012	0.012	0.000	0.000	0.000	0.000
236	A	1430	LEU	0	-0.050	-0.006	88.031	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1431	ASP	-1	-0.843	-0.930	89.953	-0.009	-0.009	0.000	0.000	0.000	0.000
238	A	1432	HIS	0	0.106	0.036	92.790	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1433	THR	0	0.022	0.037	95.040	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1434	ARG	1	0.808	0.925	87.338	0.010	0.010	0.000	0.000	0.000	0.000
241	A	1435	ALA	0	-0.036	-0.025	92.166	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1436	VAL	0	0.011	-0.002	93.264	0.000	0.000	0.000	0.000	0.000	0.000
243	A	1437	ASN	0	-0.001	-0.009	96.252	0.000	0.000	0.000	0.000	0.000	0.000
244	A	1438	TYR	0	-0.031	0.001	88.613	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1439	PHE	0	0.105	0.040	90.264	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1440	SER	0	0.009	0.013	94.714	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1441	LYS	1	0.930	0.966	95.792	0.008	0.008	0.000	0.000	0.000	0.000
248	A	1442	VAL	0	-0.042	-0.013	91.676	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1443	LYS	1	0.871	0.931	94.861	0.008	0.008	0.000	0.000	0.000	0.000
250	A	1444	GLN	0	0.024	0.001	92.308	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1445	LEU	0	-0.008	-0.013	95.630	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1446	PRO	0	0.019	0.011	97.794	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1447	LEU	0	-0.002	0.021	90.418	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1448	VAL	0	-0.004	0.015	92.120	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1449	LYS	1	0.921	0.955	94.579	0.009	0.009	0.000	0.000	0.000	0.000
256	A	1450	PRO	0	-0.032	-0.028	93.915	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1451	TYR	0	0.049	0.001	92.640	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1452	LEU	0	0.031	0.023	94.628	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1453	ARG	1	0.933	0.981	97.946	0.009	0.009	0.000	0.000	0.000	0.000
260	A	1454	SER	0	-0.078	-0.041	94.704	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1455	VAL	0	0.025	0.016	95.005	0.000	0.000	0.000	0.000	0.000	0.000
262	A	1456	GLN	0	0.004	-0.031	97.651	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1457	ASN	0	-0.059	-0.033	98.247	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1458	HIS	0	-0.001	0.003	95.799	0.000	0.000	0.000	0.000	0.000	0.000
265	A	1459	ASN	0	-0.023	-0.019	101.250	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1460	ASN	0	0.026	0.009	99.377	0.000	0.000	0.000	0.000	0.000	0.000
267	A	1461	LYS	1	1.002	1.001	102.684	0.007	0.007	0.000	0.000	0.000	0.000
268	A	1462	SER	0	-0.054	-0.030	100.433	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1463	VAL	0	0.027	0.018	99.066	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1464	ASN	0	0.076	0.050	101.692	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1465	GLU	-1	-0.849	-0.931	105.236	-0.007	-0.007	0.000	0.000	0.000	0.000
272	A	1466	SER	0	-0.052	-0.021	100.159	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1467	LEU	0	-0.018	-0.019	101.342	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1468	ASN	0	0.046	0.013	103.639	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1469	ASN	0	-0.038	-0.020	105.304	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1470	LEU	0	0.000	0.014	100.504	0.000	0.000	0.000	0.000	0.000	0.000
277	A	1471	PHE	0	0.031	0.007	104.341	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1472	ILE	0	-0.030	-0.010	107.565	0.000	0.000	0.000	0.000	0.000	0.000
279	A	1473	THR	0	-0.087	-0.056	106.059	0.000	0.000	0.000	0.000	0.000	0.000
280	A	1474	GLU	-1	-0.908	-0.923	103.820	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	1475	GLU	-1	-0.949	-0.996	107.578	-0.007	-0.007	0.000	0.000	0.000	0.000
282	A	1476	ASP	-1	-0.847	-0.907	107.554	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	1477	TYR	0	0.034	-0.017	110.223	0.000	0.000	0.000	0.000	0.000	0.000
284	A	1478	GLN	0	-0.038	-0.014	111.874	0.000	0.000	0.000	0.000	0.000	0.000
285	A	1479	ALA	0	-0.014	0.000	107.518	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1480	LEU	0	-0.021	-0.008	109.559	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1481	ARG	1	0.842	0.916	111.053	0.007	0.007	0.000	0.000	0.000	0.000
288	A	1482	THR	0	0.067	0.018	109.028	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1483	SER	0	-0.073	-0.025	107.830	0.000	0.000	0.000	0.000	0.000	0.000
290	A	1484	ILE	0	-0.055	-0.026	109.343	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1485	ASP	-1	-0.824	-0.901	112.130	-0.007	-0.007	0.000	0.000	0.000	0.000
292	A	1486	ALA	0	-0.094	-0.044	108.564	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1487	TYR	0	-0.046	-0.015	104.228	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1488	ASP	-1	-0.832	-0.920	108.882	-0.007	-0.007	0.000	0.000	0.000	0.000
295	A	1489	ASN	0	-0.052	-0.012	105.738	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1490	PHE	0	-0.054	-0.053	108.019	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1491	ASP	-1	-0.828	-0.888	110.302	-0.006	-0.006	0.000	0.000	0.000	0.000
298	A	1492	ASN	0	0.059	0.025	113.063	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1493	ILE	0	0.076	0.041	115.803	0.000	0.000	0.000	0.000	0.000	0.000
300	A	1494	SER	0	-0.011	-0.012	113.661	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1495	LEU	0	-0.051	-0.010	112.093	0.000	0.000	0.000	0.000	0.000	0.000
302	A	1496	ALA	0	0.013	0.006	114.917	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1497	GLN	0	-0.021	-0.027	118.255	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1498	ARG	1	0.887	0.952	109.815	0.007	0.007	0.000	0.000	0.000	0.000
305	A	1499	LEU	0	-0.004	-0.023	114.443	0.000	0.000	0.000	0.000	0.000	0.000
306	A	1500	GLU	-1	-0.967	-0.971	117.754	-0.005	-0.005	0.000	0.000	0.000	0.000
307	A	1501	LYS	1	0.881	0.932	119.006	0.006	0.006	0.000	0.000	0.000	0.000
308	A	1502	HIS	0	-0.012	0.005	113.675	0.000	0.000	0.000	0.000	0.000	0.000
309	A	1503	GLU	-1	-0.897	-0.958	117.033	-0.006	-0.006	0.000	0.000	0.000	0.000
310	A	1504	LEU	0	-0.001	0.012	115.370	0.000	0.000	0.000	0.000	0.000	0.000
311	A	1505	ILE	0	0.012	-0.013	119.322	0.000	0.000	0.000	0.000	0.000	0.000
312	A	1506	GLU	-1	-0.900	-0.956	117.626	-0.006	-0.006	0.000	0.000	0.000	0.000
313	A	1507	PHE	0	0.049	0.020	112.331	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1508	ARG	1	0.940	0.987	118.220	0.006	0.006	0.000	0.000	0.000	0.000
315	A	1509	ARG	1	0.904	0.951	121.561	0.006	0.006	0.000	0.000	0.000	0.000
316	A	1510	ILE	0	0.000	0.009	115.720	0.000	0.000	0.000	0.000	0.000	0.000
317	A	1511	ALA	0	0.018	0.020	119.551	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1512	ALA	0	-0.006	-0.005	120.446	0.000	0.000	0.000	0.000	0.000	0.000
319	A	1513	TYR	0	-0.127	-0.069	117.675	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1514	LEU	0	-0.012	-0.005	115.965	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1515	PHE	0	-0.034	-0.022	120.042	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1516	LYS	1	0.870	0.949	122.993	0.005	0.005	0.000	0.000	0.000	0.000
323	A	1517	NME	0	0.048	0.037	123.130	0.000	0.000	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:1181:ACE )