FMO DATABASE

FMODB ID: 9M882

Calculation Name: 1UG3-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1UG3

Chain ID: A

ChEMBL ID:

UniProt ID: Q04637

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	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4682974.974617
FMO2-HF: Nuclear repulsion	4554660.331625
FMO2-HF: Total energy	-128314.642993
FMO2-MP2: Total energy	-128689.241231

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:1234:SER)

Summations of interaction energy for fragment #1(A:1234:SER)

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.
-13.329	-14.425	16.699	-7.071	-8.531	0.012

Interaction energy analysis for fragmet #1(A:1234:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.044 / q_NPA : 0.027

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	1236	ALA	0	0.084	0.035	2.975	-3.949	-0.440	0.508	-1.873	-2.143	0.011
4	A	1237	ALA	0	0.023	0.017	1.776	-5.188	-11.300	15.887	-4.839	-4.935	0.002
5	A	1238	LEU	0	0.058	0.024	2.753	-0.944	0.423	0.305	-0.350	-1.323	-0.001
6	A	1239	SER	0	-0.047	-0.008	5.307	0.443	0.583	-0.001	-0.009	-0.130	0.000
7	A	1240	GLU	-1	-0.918	-0.961	6.450	-0.111	-0.111	0.000	0.000	0.000	0.000
8	A	1241	GLU	-1	-0.921	-0.960	5.384	-3.240	-3.240	0.000	0.000	0.000	0.000
9	A	1242	GLU	-1	-0.946	-0.989	9.032	-0.454	-0.454	0.000	0.000	0.000	0.000
10	A	1243	LEU	0	0.006	0.005	11.050	0.115	0.115	0.000	0.000	0.000	0.000
11	A	1244	GLU	-1	-0.766	-0.864	12.335	-0.413	-0.413	0.000	0.000	0.000	0.000
12	A	1245	LYS	1	0.886	0.943	13.256	0.580	0.580	0.000	0.000	0.000	0.000
13	A	1246	LYS	1	0.897	0.928	14.462	0.356	0.356	0.000	0.000	0.000	0.000
14	A	1247	SER	0	0.039	0.021	16.570	0.055	0.055	0.000	0.000	0.000	0.000
15	A	1248	LYS	1	0.971	1.003	17.922	0.345	0.345	0.000	0.000	0.000	0.000
16	A	1249	ALA	0	-0.081	-0.034	19.392	0.024	0.024	0.000	0.000	0.000	0.000
17	A	1250	ILE	0	0.084	0.037	20.521	0.020	0.020	0.000	0.000	0.000	0.000
18	A	1251	ILE	0	-0.024	-0.006	21.004	0.020	0.020	0.000	0.000	0.000	0.000
19	A	1252	GLU	-1	-0.929	-0.974	23.156	-0.175	-0.175	0.000	0.000	0.000	0.000
20	A	1253	GLU	-1	-0.942	-0.978	24.287	-0.147	-0.147	0.000	0.000	0.000	0.000
21	A	1254	TYR	0	-0.054	-0.050	26.998	0.016	0.016	0.000	0.000	0.000	0.000
22	A	1255	LEU	0	-0.047	-0.020	27.484	0.011	0.011	0.000	0.000	0.000	0.000
23	A	1256	HIS	0	-0.078	-0.020	29.873	0.008	0.008	0.000	0.000	0.000	0.000
24	A	1257	LEU	0	-0.040	-0.036	30.459	0.008	0.008	0.000	0.000	0.000	0.000
25	A	1258	ASN	0	-0.024	-0.016	32.307	0.005	0.005	0.000	0.000	0.000	0.000
26	A	1259	ASP	-1	-0.893	-0.931	32.038	-0.063	-0.063	0.000	0.000	0.000	0.000
27	A	1260	MET	0	0.021	0.008	31.333	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	1261	LYS	1	0.925	0.950	30.549	0.041	0.041	0.000	0.000	0.000	0.000
29	A	1262	GLU	-1	-0.868	-0.920	28.657	-0.079	-0.079	0.000	0.000	0.000	0.000
30	A	1263	ALA	0	0.029	0.010	26.821	-0.005	-0.005	0.000	0.000	0.000	0.000
31	A	1264	VAL	0	-0.018	-0.018	25.747	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	1265	GLN	0	-0.057	-0.026	25.895	0.010	0.010	0.000	0.000	0.000	0.000
33	A	1266	CYS	0	0.032	0.018	23.481	0.000	0.000	0.000	0.000	0.000	0.000
34	A	1267	VAL	0	-0.006	-0.009	21.072	-0.006	-0.006	0.000	0.000	0.000	0.000
35	A	1268	GLN	0	-0.036	-0.017	21.130	0.017	0.017	0.000	0.000	0.000	0.000
36	A	1269	GLU	-1	-0.990	-0.995	22.132	-0.061	-0.061	0.000	0.000	0.000	0.000
37	A	1270	LEU	0	-0.070	-0.017	17.239	-0.009	-0.009	0.000	0.000	0.000	0.000
38	A	1271	ALA	0	-0.030	0.004	17.212	0.020	0.020	0.000	0.000	0.000	0.000
39	A	1272	SER	0	-0.041	-0.044	14.283	0.031	0.031	0.000	0.000	0.000	0.000
40	A	1273	PRO	0	0.050	0.014	16.223	-0.013	-0.013	0.000	0.000	0.000	0.000
41	A	1274	SER	0	-0.055	-0.037	14.516	-0.010	-0.010	0.000	0.000	0.000	0.000
42	A	1275	LEU	0	0.007	0.002	10.614	0.039	0.039	0.000	0.000	0.000	0.000
43	A	1276	LEU	0	0.022	0.022	14.172	-0.058	-0.058	0.000	0.000	0.000	0.000
44	A	1277	PHE	0	0.002	0.007	11.589	-0.015	-0.015	0.000	0.000	0.000	0.000
45	A	1278	ILE	0	0.007	0.020	11.019	-0.022	-0.022	0.000	0.000	0.000	0.000
46	A	1279	PHE	0	0.005	0.006	15.483	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	1280	VAL	0	-0.030	-0.017	18.440	-0.006	-0.006	0.000	0.000	0.000	0.000
48	A	1281	ARG	1	0.864	0.907	12.433	0.381	0.381	0.000	0.000	0.000	0.000
49	A	1282	HIS	0	0.014	-0.002	17.666	0.017	0.017	0.000	0.000	0.000	0.000
50	A	1283	GLY	0	0.037	0.007	19.445	0.005	0.005	0.000	0.000	0.000	0.000
51	A	1284	VAL	0	-0.014	-0.004	22.598	0.009	0.009	0.000	0.000	0.000	0.000
52	A	1285	GLU	-1	-0.905	-0.967	18.824	-0.279	-0.279	0.000	0.000	0.000	0.000
53	A	1286	SER	0	-0.098	-0.056	22.487	0.012	0.012	0.000	0.000	0.000	0.000
54	A	1287	THR	0	-0.062	-0.059	24.138	0.015	0.015	0.000	0.000	0.000	0.000
55	A	1288	LEU	0	0.027	0.033	26.341	0.014	0.014	0.000	0.000	0.000	0.000
56	A	1289	GLU	-1	-0.907	-0.972	28.290	-0.124	-0.124	0.000	0.000	0.000	0.000
57	A	1290	ARG	1	0.819	0.943	26.569	0.154	0.154	0.000	0.000	0.000	0.000
58	A	1291	SER	0	0.009	-0.030	31.087	0.006	0.006	0.000	0.000	0.000	0.000
59	A	1292	ALA	0	0.070	0.033	33.413	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	1293	ILE	0	-0.022	-0.010	35.032	0.001	0.001	0.000	0.000	0.000	0.000
61	A	1294	ALA	0	0.000	0.007	30.573	0.000	0.000	0.000	0.000	0.000	0.000
62	A	1295	ARG	1	0.784	0.899	30.368	0.091	0.091	0.000	0.000	0.000	0.000
63	A	1296	GLU	-1	-0.835	-0.907	31.344	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	1297	HIS	0	-0.007	-0.007	32.040	0.005	0.005	0.000	0.000	0.000	0.000
65	A	1298	MET	0	-0.011	0.042	24.694	0.002	0.002	0.000	0.000	0.000	0.000
66	A	1299	GLY	0	0.058	0.024	28.414	0.002	0.002	0.000	0.000	0.000	0.000
67	A	1300	GLN	0	-0.032	-0.018	30.355	0.008	0.008	0.000	0.000	0.000	0.000
68	A	1301	LEU	0	-0.017	-0.002	25.741	0.006	0.006	0.000	0.000	0.000	0.000
69	A	1302	LEU	0	0.004	-0.002	24.237	0.005	0.005	0.000	0.000	0.000	0.000
70	A	1303	HIS	0	-0.016	-0.006	27.383	0.005	0.005	0.000	0.000	0.000	0.000
71	A	1304	GLN	0	-0.009	-0.006	30.240	0.008	0.008	0.000	0.000	0.000	0.000
72	A	1305	LEU	0	-0.015	-0.008	23.710	0.006	0.006	0.000	0.000	0.000	0.000
73	A	1306	LEU	0	-0.041	-0.012	27.053	0.008	0.008	0.000	0.000	0.000	0.000
74	A	1307	CYS	0	-0.030	-0.002	28.057	0.009	0.009	0.000	0.000	0.000	0.000
75	A	1308	ALA	0	-0.113	-0.049	28.570	0.005	0.005	0.000	0.000	0.000	0.000
76	A	1309	GLY	0	-0.023	-0.007	27.858	0.005	0.005	0.000	0.000	0.000	0.000
77	A	1310	HIS	0	-0.036	-0.016	23.645	0.012	0.012	0.000	0.000	0.000	0.000
78	A	1311	LEU	0	-0.030	-0.001	21.673	0.005	0.005	0.000	0.000	0.000	0.000
79	A	1312	SER	0	0.014	0.008	21.614	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	1313	THR	0	0.103	0.030	23.773	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	1314	ALA	0	-0.016	-0.008	22.132	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	1315	GLN	0	0.027	0.012	16.260	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	1316	TYR	0	0.045	0.022	20.409	-0.020	-0.020	0.000	0.000	0.000	0.000
84	A	1317	TYR	0	0.040	-0.001	22.794	-0.013	-0.013	0.000	0.000	0.000	0.000
85	A	1318	GLN	0	-0.045	-0.006	14.635	0.015	0.015	0.000	0.000	0.000	0.000
86	A	1319	GLY	0	0.048	0.014	18.597	-0.016	-0.016	0.000	0.000	0.000	0.000
87	A	1320	LEU	0	0.008	0.001	19.606	-0.017	-0.017	0.000	0.000	0.000	0.000
88	A	1321	TYR	0	-0.080	-0.061	21.072	-0.006	-0.006	0.000	0.000	0.000	0.000
89	A	1322	GLU	-1	-0.825	-0.888	14.996	-0.224	-0.224	0.000	0.000	0.000	0.000
90	A	1323	ILE	0	0.029	0.018	19.686	-0.011	-0.011	0.000	0.000	0.000	0.000
91	A	1324	LEU	0	-0.080	-0.056	22.485	0.007	0.007	0.000	0.000	0.000	0.000
92	A	1325	GLU	-1	-1.015	-1.004	19.971	-0.108	-0.108	0.000	0.000	0.000	0.000
93	A	1326	LEU	0	0.020	0.014	20.069	0.001	0.001	0.000	0.000	0.000	0.000
94	A	1327	ALA	0	-0.002	0.006	24.545	0.000	0.000	0.000	0.000	0.000	0.000
95	A	1328	GLU	-1	-0.937	-0.991	27.764	-0.061	-0.061	0.000	0.000	0.000	0.000
96	A	1329	ASP	-1	-0.923	-0.958	26.290	-0.101	-0.101	0.000	0.000	0.000	0.000
97	A	1330	MET	0	-0.026	-0.019	25.441	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	1331	GLU	-1	-0.896	-0.942	29.079	-0.063	-0.063	0.000	0.000	0.000	0.000
99	A	1332	ILE	0	-0.083	-0.036	31.096	0.005	0.005	0.000	0.000	0.000	0.000
100	A	1333	ASP	-1	-0.922	-0.962	30.631	-0.108	-0.108	0.000	0.000	0.000	0.000
101	A	1334	ILE	0	-0.083	-0.031	28.849	0.002	0.002	0.000	0.000	0.000	0.000
102	A	1335	PRO	0	0.005	-0.003	33.130	0.003	0.003	0.000	0.000	0.000	0.000
103	A	1336	HIS	0	-0.002	-0.003	36.008	0.004	0.004	0.000	0.000	0.000	0.000
104	A	1337	VAL	0	0.040	0.025	29.495	0.001	0.001	0.000	0.000	0.000	0.000
105	A	1338	TRP	0	0.028	-0.002	30.357	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	1339	LEU	0	0.010	0.014	33.632	0.002	0.002	0.000	0.000	0.000	0.000
107	A	1340	TYR	0	-0.029	-0.022	31.546	0.003	0.003	0.000	0.000	0.000	0.000
108	A	1341	LEU	0	0.052	0.025	27.271	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	1342	ALA	0	0.005	0.009	30.808	0.003	0.003	0.000	0.000	0.000	0.000
110	A	1343	GLU	-1	-0.884	-0.943	33.615	-0.070	-0.070	0.000	0.000	0.000	0.000
111	A	1344	LEU	0	-0.018	0.005	27.376	0.000	0.000	0.000	0.000	0.000	0.000
112	A	1345	VAL	0	-0.019	-0.002	28.875	0.003	0.003	0.000	0.000	0.000	0.000
113	A	1346	THR	0	0.002	-0.020	31.051	0.007	0.007	0.000	0.000	0.000	0.000
114	A	1347	PRO	0	0.020	0.023	32.618	0.006	0.006	0.000	0.000	0.000	0.000
115	A	1348	ILE	0	-0.010	-0.004	29.220	0.005	0.005	0.000	0.000	0.000	0.000
116	A	1349	LEU	0	-0.050	-0.030	32.530	0.005	0.005	0.000	0.000	0.000	0.000
117	A	1350	GLN	0	-0.093	-0.052	35.147	0.004	0.004	0.000	0.000	0.000	0.000
118	A	1351	GLU	-1	-0.868	-0.942	36.442	-0.011	-0.011	0.000	0.000	0.000	0.000
119	A	1352	GLY	0	-0.045	-0.022	35.714	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	1353	GLY	0	0.005	-0.001	32.798	0.001	0.001	0.000	0.000	0.000	0.000
121	A	1354	VAL	0	-0.071	-0.029	30.214	0.005	0.005	0.000	0.000	0.000	0.000
122	A	1355	PRO	0	0.011	0.010	33.510	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	1356	MET	0	0.065	0.037	35.611	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1357	GLY	0	0.016	-0.001	36.554	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	1358	GLU	-1	-0.935	-0.979	33.127	0.003	0.003	0.000	0.000	0.000	0.000
126	A	1359	LEU	0	0.022	0.014	30.615	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	1360	PHE	0	0.036	-0.004	32.016	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	1361	ARG	1	0.785	0.879	33.587	0.004	0.004	0.000	0.000	0.000	0.000
129	A	1362	GLU	-1	-0.881	-0.920	27.125	0.002	0.002	0.000	0.000	0.000	0.000
130	A	1363	ILE	0	0.029	0.009	27.403	-0.003	-0.003	0.000	0.000	0.000	0.000
131	A	1364	THR	0	0.011	-0.022	28.822	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	1365	LYS	1	0.797	0.917	27.263	0.003	0.003	0.000	0.000	0.000	0.000
133	A	1366	PRO	0	0.048	0.031	24.730	0.002	0.002	0.000	0.000	0.000	0.000
134	A	1367	LEU	0	0.047	0.018	26.826	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	1368	ARG	1	0.862	0.944	29.931	0.009	0.009	0.000	0.000	0.000	0.000
136	A	1369	PRO	0	-0.103	-0.063	27.285	0.003	0.003	0.000	0.000	0.000	0.000
137	A	1370	LEU	0	0.037	0.037	27.957	0.003	0.003	0.000	0.000	0.000	0.000
138	A	1371	GLY	0	0.004	0.023	31.566	0.001	0.001	0.000	0.000	0.000	0.000
139	A	1372	LYS	1	0.893	0.948	32.235	0.058	0.058	0.000	0.000	0.000	0.000
140	A	1373	ALA	0	0.021	0.008	33.677	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	1374	ALA	0	0.009	-0.010	34.630	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	1375	SER	0	0.010	0.009	35.067	0.001	0.001	0.000	0.000	0.000	0.000
143	A	1376	LEU	0	0.037	0.036	30.728	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	1377	LEU	0	-0.009	-0.011	34.733	0.000	0.000	0.000	0.000	0.000	0.000
145	A	1378	LEU	0	-0.009	0.000	36.992	0.002	0.002	0.000	0.000	0.000	0.000
146	A	1379	GLU	-1	-0.849	-0.925	36.433	-0.052	-0.052	0.000	0.000	0.000	0.000
147	A	1380	ILE	0	-0.047	-0.023	33.390	0.000	0.000	0.000	0.000	0.000	0.000
148	A	1381	LEU	0	-0.037	-0.023	37.727	0.002	0.002	0.000	0.000	0.000	0.000
149	A	1382	GLY	0	0.046	0.036	41.099	0.002	0.002	0.000	0.000	0.000	0.000
150	A	1383	LEU	0	-0.034	-0.013	36.926	0.001	0.001	0.000	0.000	0.000	0.000
151	A	1384	LEU	0	0.028	0.016	39.253	0.002	0.002	0.000	0.000	0.000	0.000
152	A	1385	CYS	0	-0.031	-0.006	42.271	0.002	0.002	0.000	0.000	0.000	0.000
153	A	1386	LYS	1	0.948	0.976	42.174	0.049	0.049	0.000	0.000	0.000	0.000
154	A	1387	SER	0	-0.055	-0.017	43.296	0.001	0.001	0.000	0.000	0.000	0.000
155	A	1388	MET	0	-0.040	-0.007	43.006	0.002	0.002	0.000	0.000	0.000	0.000
156	A	1389	GLY	0	0.037	0.015	47.435	0.002	0.002	0.000	0.000	0.000	0.000
157	A	1390	PRO	0	0.094	0.018	47.868	0.001	0.001	0.000	0.000	0.000	0.000
158	A	1391	LYS	1	0.958	0.991	48.932	0.016	0.016	0.000	0.000	0.000	0.000
159	A	1392	LYS	1	0.939	0.970	46.955	0.020	0.020	0.000	0.000	0.000	0.000
160	A	1393	VAL	0	0.083	0.076	43.653	0.001	0.001	0.000	0.000	0.000	0.000
161	A	1394	GLY	0	0.015	0.006	45.507	0.001	0.001	0.000	0.000	0.000	0.000
162	A	1395	THR	0	-0.184	-0.117	47.466	0.002	0.002	0.000	0.000	0.000	0.000
163	A	1396	LEU	0	0.072	0.028	42.764	0.001	0.001	0.000	0.000	0.000	0.000
164	A	1397	TRP	0	0.028	-0.003	40.375	0.001	0.001	0.000	0.000	0.000	0.000
165	A	1398	ARG	1	0.869	0.931	43.967	0.015	0.015	0.000	0.000	0.000	0.000
166	A	1399	GLU	-1	-0.972	-0.971	45.508	-0.008	-0.008	0.000	0.000	0.000	0.000
167	A	1400	ALA	0	-0.045	-0.002	40.572	0.002	0.002	0.000	0.000	0.000	0.000
168	A	1401	GLY	0	-0.025	-0.037	41.797	0.001	0.001	0.000	0.000	0.000	0.000
169	A	1402	LEU	0	-0.082	-0.018	38.554	0.001	0.001	0.000	0.000	0.000	0.000
170	A	1403	SER	0	-0.011	-0.006	41.807	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1404	TRP	0	0.110	0.035	39.931	0.000	0.000	0.000	0.000	0.000	0.000
172	A	1405	LYS	1	0.922	0.974	41.752	0.004	0.004	0.000	0.000	0.000	0.000
173	A	1406	GLU	-1	-0.839	-0.905	38.289	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	1407	PHE	0	-0.019	-0.018	35.565	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	1408	LEU	0	-0.059	-0.003	38.226	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	1409	PRO	0	0.030	0.012	39.158	0.002	0.002	0.000	0.000	0.000	0.000
177	A	1410	GLU	-1	-0.904	-0.968	39.166	-0.012	-0.012	0.000	0.000	0.000	0.000
178	A	1411	GLY	0	-0.070	-0.033	42.745	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	1412	GLN	0	0.003	0.015	42.478	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	1413	ASP	-1	-0.888	-0.946	46.108	-0.013	-0.013	0.000	0.000	0.000	0.000
181	A	1414	ILE	0	0.008	-0.002	45.385	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	1415	GLY	0	0.008	0.007	48.204	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	1416	ALA	0	-0.013	-0.005	50.216	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	1417	PHE	0	0.110	0.046	42.126	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	1418	VAL	0	-0.029	-0.012	47.144	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	1419	ALA	0	-0.030	-0.003	48.479	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	1420	GLU	-1	-0.985	-0.991	47.104	-0.026	-0.026	0.000	0.000	0.000	0.000
188	A	1421	GLN	0	-0.059	-0.044	43.813	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	1422	LYS	1	0.886	0.968	46.870	0.030	0.030	0.000	0.000	0.000	0.000
190	A	1423	VAL	0	0.042	0.015	44.628	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	1424	GLU	-1	-0.805	-0.927	48.045	-0.020	-0.020	0.000	0.000	0.000	0.000
192	A	1425	TYR	0	-0.027	-0.014	45.303	0.002	0.002	0.000	0.000	0.000	0.000
193	A	1426	THR	0	-0.020	-0.030	44.842	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1427	LEU	0	-0.065	-0.019	47.866	0.002	0.002	0.000	0.000	0.000	0.000
195	A	1438	ALA	0	0.038	0.005	55.128	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1439	LEU	0	-0.006	0.008	57.084	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1440	PRO	0	0.053	0.014	59.559	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	1441	SER	0	0.005	-0.003	61.469	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1442	GLU	-1	-0.950	-0.980	56.737	-0.007	-0.007	0.000	0.000	0.000	0.000
200	A	1443	GLU	-1	-0.871	-0.939	55.441	-0.005	-0.005	0.000	0.000	0.000	0.000
201	A	1444	LEU	0	0.012	0.008	57.622	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	1445	ASN	0	-0.028	-0.025	56.859	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	1446	ARG	1	0.958	0.988	52.418	0.006	0.006	0.000	0.000	0.000	0.000
204	A	1447	GLN	0	0.006	-0.002	54.540	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1448	LEU	0	0.014	0.006	56.894	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1449	GLU	-1	-0.864	-0.926	51.245	-0.015	-0.015	0.000	0.000	0.000	0.000
207	A	1450	LYS	1	0.937	0.977	52.166	0.006	0.006	0.000	0.000	0.000	0.000
208	A	1451	LEU	0	-0.031	-0.005	53.744	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	1452	LEU	0	-0.025	-0.012	56.018	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1453	LYS	1	0.968	0.999	46.681	0.020	0.020	0.000	0.000	0.000	0.000
211	A	1454	GLU	-1	-0.938	-0.979	52.021	-0.010	-0.010	0.000	0.000	0.000	0.000
212	A	1455	GLY	0	-0.003	0.001	53.232	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1456	SER	0	-0.067	-0.028	55.889	0.001	0.001	0.000	0.000	0.000	0.000
214	A	1457	SER	0	0.054	0.025	58.788	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	1458	ASN	0	0.063	0.003	62.178	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1459	GLN	0	-0.003	0.009	65.010	0.001	0.001	0.000	0.000	0.000	0.000
217	A	1460	ARG	1	0.967	1.009	56.170	0.009	0.009	0.000	0.000	0.000	0.000
218	A	1461	VAL	0	0.012	0.007	61.264	0.001	0.001	0.000	0.000	0.000	0.000
219	A	1462	PHE	0	-0.049	-0.031	63.666	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1463	ASP	-1	-0.886	-0.949	65.739	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	1464	TRP	0	-0.026	-0.006	60.114	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1465	ILE	0	-0.004	-0.008	64.362	0.001	0.001	0.000	0.000	0.000	0.000
223	A	1466	GLU	-1	-0.947	-0.979	66.357	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	1467	ALA	0	-0.066	-0.021	65.705	0.001	0.001	0.000	0.000	0.000	0.000
225	A	1468	ASN	0	-0.116	-0.074	62.870	0.001	0.001	0.000	0.000	0.000	0.000
226	A	1469	LEU	0	-0.038	0.003	64.588	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1470	SER	0	0.019	0.005	67.895	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1471	GLU	-1	-0.837	-0.940	71.263	-0.004	-0.004	0.000	0.000	0.000	0.000
229	A	1472	GLN	0	-0.007	-0.009	73.338	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1473	GLN	0	-0.039	-0.021	66.500	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1474	ILE	0	0.040	0.046	69.932	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	1475	VAL	0	-0.007	0.010	71.226	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	1476	SER	0	-0.053	-0.046	69.454	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1477	ASN	0	0.068	0.011	70.364	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1478	THR	0	-0.051	-0.031	64.883	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	1479	LEU	0	0.043	0.049	65.445	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	1480	VAL	0	0.019	0.018	65.749	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	1481	ARG	1	0.938	0.970	64.446	0.008	0.008	0.000	0.000	0.000	0.000
239	A	1482	ALA	0	0.018	0.025	61.410	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	1483	LEU	0	0.014	-0.006	61.274	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	1484	MET	0	-0.011	0.016	62.408	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	1485	THR	0	-0.028	-0.027	57.919	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	1486	ALA	0	-0.006	0.000	57.506	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	1487	VAL	0	0.012	-0.005	57.804	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	1488	CYS	0	-0.016	0.010	59.350	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	1489	TYR	0	-0.026	-0.020	49.849	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	1490	SER	0	-0.102	-0.070	54.665	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	1491	ALA	0	0.004	0.004	55.508	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	1492	ILE	0	-0.027	0.004	52.532	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	1493	ILE	0	-0.039	-0.002	51.535	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1494	PHE	0	-0.004	-0.037	47.804	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1495	GLU	-1	-0.790	-0.855	47.614	-0.036	-0.036	0.000	0.000	0.000	0.000
253	A	1496	THR	0	-0.068	-0.003	47.178	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1497	PRO	0	-0.022	-0.043	49.386	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	1498	LEU	0	0.045	0.030	50.466	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1499	ARG	1	0.818	0.888	52.840	0.031	0.031	0.000	0.000	0.000	0.000
257	A	1500	VAL	0	0.028	0.013	55.734	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1501	ASP	-1	-0.858	-0.934	56.376	-0.023	-0.023	0.000	0.000	0.000	0.000
259	A	1502	VAL	0	0.036	-0.012	58.393	0.001	0.001	0.000	0.000	0.000	0.000
260	A	1503	ALA	0	-0.013	0.005	59.937	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1504	VAL	0	-0.025	0.000	57.057	0.001	0.001	0.000	0.000	0.000	0.000
262	A	1505	LEU	0	0.014	0.005	60.434	0.001	0.001	0.000	0.000	0.000	0.000
263	A	1506	LYS	1	0.984	1.006	63.288	0.017	0.017	0.000	0.000	0.000	0.000
264	A	1507	ALA	0	-0.076	-0.033	62.316	0.001	0.001	0.000	0.000	0.000	0.000
265	A	1508	ARG	1	0.834	0.896	58.682	0.015	0.015	0.000	0.000	0.000	0.000
266	A	1509	ALA	0	0.070	0.052	64.723	0.001	0.001	0.000	0.000	0.000	0.000
267	A	1510	LYS	1	0.903	0.937	68.018	0.012	0.012	0.000	0.000	0.000	0.000
268	A	1511	LEU	0	-0.043	-0.017	63.603	0.001	0.001	0.000	0.000	0.000	0.000
269	A	1512	LEU	0	0.037	0.010	64.646	0.001	0.001	0.000	0.000	0.000	0.000
270	A	1513	GLN	0	0.030	0.009	68.253	0.001	0.001	0.000	0.000	0.000	0.000
271	A	1514	LYS	1	0.854	0.956	70.862	0.008	0.008	0.000	0.000	0.000	0.000
272	A	1515	TYR	0	0.037	-0.005	68.686	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1516	LEU	0	-0.058	-0.014	68.456	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1517	CYS	0	-0.057	-0.038	72.392	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1518	ASP	-1	-0.823	-0.897	75.786	-0.008	-0.008	0.000	0.000	0.000	0.000
276	A	1519	GLU	-1	-0.771	-0.893	75.929	-0.010	-0.010	0.000	0.000	0.000	0.000
277	A	1520	GLN	0	-0.001	0.006	75.722	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	1521	LYS	1	0.860	0.920	72.698	0.007	0.007	0.000	0.000	0.000	0.000
279	A	1522	GLU	-1	-0.826	-0.901	71.450	-0.011	-0.011	0.000	0.000	0.000	0.000
280	A	1523	LEU	0	0.050	0.024	70.990	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	1524	GLN	0	-0.073	-0.042	69.480	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1525	ALA	0	0.001	-0.011	67.291	0.000	0.000	0.000	0.000	0.000	0.000
283	A	1526	LEU	0	0.032	0.022	66.297	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	1527	TYR	0	-0.001	0.008	66.283	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	1528	ALA	0	-0.057	-0.024	63.374	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1529	LEU	0	0.015	0.004	61.266	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	1530	GLN	0	0.053	0.028	61.520	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1531	ALA	0	-0.009	-0.017	60.825	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	1532	LEU	0	-0.032	-0.011	55.673	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	1533	VAL	0	0.053	0.027	56.942	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	1534	VAL	0	-0.023	-0.002	57.314	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	1535	THR	0	-0.115	-0.073	54.039	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	1536	LEU	0	-0.054	-0.024	52.398	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	1537	GLU	-1	-0.920	-0.969	50.134	-0.030	-0.030	0.000	0.000	0.000	0.000
295	A	1538	GLN	0	-0.065	-0.027	54.552	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	1539	PRO	0	0.015	0.035	54.466	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	1540	PRO	0	-0.002	-0.022	55.555	0.001	0.001	0.000	0.000	0.000	0.000
298	A	1541	ASN	0	-0.046	-0.040	58.808	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1542	LEU	0	0.126	0.056	56.119	0.000	0.000	0.000	0.000	0.000	0.000
300	A	1543	LEU	0	0.012	0.005	60.082	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1544	ARG	1	0.944	0.983	62.839	0.022	0.022	0.000	0.000	0.000	0.000
302	A	1545	MET	0	-0.010	0.019	59.039	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1546	PHE	0	0.004	0.002	58.448	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1547	PHE	0	-0.021	-0.020	63.914	0.001	0.001	0.000	0.000	0.000	0.000
305	A	1548	ASP	-1	-0.849	-0.924	66.762	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	1549	ALA	0	0.026	0.026	64.941	0.000	0.000	0.000	0.000	0.000	0.000
307	A	1550	LEU	0	-0.028	-0.032	65.483	0.001	0.001	0.000	0.000	0.000	0.000
308	A	1551	TYR	0	-0.047	-0.013	68.479	0.001	0.001	0.000	0.000	0.000	0.000
309	A	1552	ASP	-1	-0.915	-0.959	69.507	-0.017	-0.017	0.000	0.000	0.000	0.000
310	A	1553	GLU	-1	-0.988	-1.004	67.399	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	1554	ASP	-1	-0.936	-0.976	70.830	-0.011	-0.011	0.000	0.000	0.000	0.000
312	A	1555	VAL	0	-0.121	-0.057	68.346	0.001	0.001	0.000	0.000	0.000	0.000
313	A	1556	VAL	0	-0.049	-0.018	69.848	0.001	0.001	0.000	0.000	0.000	0.000
314	A	1557	LYS	1	0.880	0.920	72.693	0.011	0.011	0.000	0.000	0.000	0.000
315	A	1558	GLU	-1	-0.903	-0.970	75.925	-0.013	-0.013	0.000	0.000	0.000	0.000
316	A	1559	ASP	-1	-0.873	-0.921	77.642	-0.011	-0.011	0.000	0.000	0.000	0.000
317	A	1560	ALA	0	0.010	0.009	74.302	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1561	PHE	0	-0.020	-0.023	69.965	0.000	0.000	0.000	0.000	0.000	0.000
319	A	1562	TYR	0	-0.028	-0.007	74.576	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1563	SER	0	-0.033	-0.039	76.809	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1564	TRP	0	-0.096	-0.048	67.397	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1565	GLU	-1	-0.956	-0.976	72.912	-0.015	-0.015	0.000	0.000	0.000	0.000
323	A	1566	SER	0	-0.133	-0.041	73.657	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1234:SER)