FMO DATABASE

FMODB ID: 7M66K

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	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	323
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4687559.780935
FMO2-HF: Nuclear repulsion	4559242.428751
FMO2-HF: Total energy	-128317.352185
FMO2-MP2: Total energy	-128691.472994

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.
-14.81	-10.639	7.979	-5.235	-6.916	0.014

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 : 0.065 / q_NPA : 0.035

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	0.058	0.036	2.772	-4.235	-0.759	0.830	-1.992	-2.314	0.010
4	A	1237	ALA	0	0.032	0.024	1.953	-6.957	-7.446	7.055	-2.846	-3.720	0.005
5	A	1238	LEU	0	0.049	0.016	2.925	-0.505	0.633	0.095	-0.394	-0.839	-0.001
6	A	1239	SER	0	-0.048	-0.015	5.565	0.431	0.431	0.000	0.000	0.000	0.000
7	A	1240	GLU	-1	-0.917	-0.953	6.920	0.001	0.001	0.000	0.000	0.000	0.000
8	A	1241	GLU	-1	-0.905	-0.960	5.093	-3.383	-3.337	-0.001	-0.003	-0.043	0.000
9	A	1242	GLU	-1	-0.826	-0.910	9.165	-0.349	-0.349	0.000	0.000	0.000	0.000
10	A	1243	LEU	0	0.005	0.004	11.317	0.092	0.092	0.000	0.000	0.000	0.000
11	A	1244	GLU	-1	-0.748	-0.841	12.293	-0.331	-0.331	0.000	0.000	0.000	0.000
12	A	1245	LYS	1	0.791	0.875	13.253	0.543	0.543	0.000	0.000	0.000	0.000
13	A	1246	LYS	1	0.862	0.927	14.591	0.297	0.297	0.000	0.000	0.000	0.000
14	A	1247	SER	0	0.016	-0.003	16.486	0.048	0.048	0.000	0.000	0.000	0.000
15	A	1248	LYS	1	0.940	0.985	17.900	0.270	0.270	0.000	0.000	0.000	0.000
16	A	1249	ALA	0	-0.066	-0.020	19.499	0.021	0.021	0.000	0.000	0.000	0.000
17	A	1250	ILE	0	0.087	0.038	20.678	0.017	0.017	0.000	0.000	0.000	0.000
18	A	1251	ILE	0	-0.009	0.010	20.852	0.017	0.017	0.000	0.000	0.000	0.000
19	A	1252	GLU	-1	-0.842	-0.906	23.322	-0.158	-0.158	0.000	0.000	0.000	0.000
20	A	1253	GLU	-1	-0.958	-0.985	24.459	-0.135	-0.135	0.000	0.000	0.000	0.000
21	A	1254	TYR	0	-0.059	-0.047	26.952	0.013	0.013	0.000	0.000	0.000	0.000
22	A	1255	LEU	0	-0.041	-0.029	26.816	0.010	0.010	0.000	0.000	0.000	0.000
23	A	1256	HIS	0	-0.073	-0.015	29.885	0.005	0.005	0.000	0.000	0.000	0.000
24	A	1257	LEU	0	-0.032	-0.028	30.604	0.007	0.007	0.000	0.000	0.000	0.000
25	A	1258	ASN	0	-0.052	-0.023	32.529	0.007	0.007	0.000	0.000	0.000	0.000
26	A	1259	ASP	-1	-0.878	-0.941	32.659	-0.052	-0.052	0.000	0.000	0.000	0.000
27	A	1260	MET	0	0.049	0.027	31.370	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	1261	LYS	1	0.905	0.954	30.739	0.038	0.038	0.000	0.000	0.000	0.000
29	A	1262	GLU	-1	-0.856	-0.916	28.758	-0.072	-0.072	0.000	0.000	0.000	0.000
30	A	1263	ALA	0	0.023	0.019	27.010	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	1264	VAL	0	-0.013	-0.017	25.909	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	1265	GLN	0	-0.088	-0.045	26.152	0.009	0.009	0.000	0.000	0.000	0.000
33	A	1266	CYS	0	-0.002	-0.014	23.921	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	1267	VAL	0	-0.004	-0.007	21.095	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	1268	GLN	0	-0.026	-0.004	21.254	0.014	0.014	0.000	0.000	0.000	0.000
36	A	1269	GLU	-1	-0.932	-0.965	22.115	-0.047	-0.047	0.000	0.000	0.000	0.000
37	A	1270	LEU	0	-0.053	-0.016	17.250	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	1271	ALA	0	-0.053	-0.015	17.044	0.017	0.017	0.000	0.000	0.000	0.000
39	A	1272	SER	0	-0.026	-0.025	14.565	0.044	0.044	0.000	0.000	0.000	0.000
40	A	1273	PRO	0	0.048	0.012	16.501	-0.005	-0.005	0.000	0.000	0.000	0.000
41	A	1274	SER	0	-0.056	-0.027	14.544	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	1275	LEU	0	-0.002	-0.010	10.497	0.041	0.041	0.000	0.000	0.000	0.000
43	A	1276	LEU	0	0.022	0.023	14.263	-0.053	-0.053	0.000	0.000	0.000	0.000
44	A	1277	PHE	0	-0.012	-0.004	11.489	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	1278	ILE	0	0.000	0.013	11.047	-0.021	-0.021	0.000	0.000	0.000	0.000
46	A	1279	PHE	0	0.019	0.007	15.484	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	1280	VAL	0	-0.033	-0.015	18.659	-0.005	-0.005	0.000	0.000	0.000	0.000
48	A	1281	ARG	1	0.846	0.915	11.859	0.315	0.315	0.000	0.000	0.000	0.000
49	A	1282	HIS	0	-0.002	-0.022	17.185	0.018	0.018	0.000	0.000	0.000	0.000
50	A	1283	GLY	0	0.048	0.018	19.494	0.004	0.004	0.000	0.000	0.000	0.000
51	A	1284	VAL	0	0.015	0.013	22.621	0.007	0.007	0.000	0.000	0.000	0.000
52	A	1285	GLU	-1	-0.895	-0.958	18.694	-0.243	-0.243	0.000	0.000	0.000	0.000
53	A	1286	SER	0	-0.109	-0.066	22.366	0.009	0.009	0.000	0.000	0.000	0.000
54	A	1287	THR	0	-0.030	-0.069	24.038	0.013	0.013	0.000	0.000	0.000	0.000
55	A	1288	LEU	0	0.018	0.032	26.257	0.011	0.011	0.000	0.000	0.000	0.000
56	A	1289	GLU	-1	-0.862	-0.948	28.341	-0.099	-0.099	0.000	0.000	0.000	0.000
57	A	1290	ARG	1	0.771	0.882	25.955	0.143	0.143	0.000	0.000	0.000	0.000
58	A	1291	SER	0	-0.024	-0.026	30.939	0.006	0.006	0.000	0.000	0.000	0.000
59	A	1292	ALA	0	0.056	0.025	33.373	-0.002	-0.002	0.000	0.000	0.000	0.000
60	A	1293	ILE	0	-0.014	-0.001	34.830	0.001	0.001	0.000	0.000	0.000	0.000
61	A	1294	ALA	0	0.010	0.008	30.397	0.000	0.000	0.000	0.000	0.000	0.000
62	A	1295	ARG	1	0.775	0.888	30.188	0.077	0.077	0.000	0.000	0.000	0.000
63	A	1296	GLU	-1	-0.818	-0.900	31.033	-0.047	-0.047	0.000	0.000	0.000	0.000
64	A	1297	HIS	0	0.002	-0.005	31.885	0.004	0.004	0.000	0.000	0.000	0.000
65	A	1298	MET	0	-0.016	0.045	25.214	0.002	0.002	0.000	0.000	0.000	0.000
66	A	1299	GLY	0	0.049	0.021	28.315	0.002	0.002	0.000	0.000	0.000	0.000
67	A	1300	GLN	0	-0.054	-0.041	30.195	0.008	0.008	0.000	0.000	0.000	0.000
68	A	1301	LEU	0	-0.025	-0.007	25.798	0.005	0.005	0.000	0.000	0.000	0.000
69	A	1302	LEU	0	-0.006	-0.014	23.775	0.006	0.006	0.000	0.000	0.000	0.000
70	A	1303	HIS	0	0.005	0.009	27.153	0.005	0.005	0.000	0.000	0.000	0.000
71	A	1304	GLN	0	-0.009	-0.013	30.463	0.007	0.007	0.000	0.000	0.000	0.000
72	A	1305	LEU	0	-0.026	-0.016	23.782	0.005	0.005	0.000	0.000	0.000	0.000
73	A	1306	LEU	0	-0.023	0.009	26.803	0.007	0.007	0.000	0.000	0.000	0.000
74	A	1307	CYS	0	-0.068	-0.020	28.148	0.007	0.007	0.000	0.000	0.000	0.000
75	A	1308	ALA	0	-0.056	-0.029	28.300	0.004	0.004	0.000	0.000	0.000	0.000
76	A	1309	GLY	0	-0.039	-0.015	27.723	0.004	0.004	0.000	0.000	0.000	0.000
77	A	1310	HIS	0	-0.032	-0.019	23.355	0.013	0.013	0.000	0.000	0.000	0.000
78	A	1311	LEU	0	-0.032	-0.007	21.425	0.008	0.008	0.000	0.000	0.000	0.000
79	A	1312	SER	0	0.018	0.004	21.155	0.002	0.002	0.000	0.000	0.000	0.000
80	A	1313	THR	0	0.082	0.016	23.340	-0.005	-0.005	0.000	0.000	0.000	0.000
81	A	1314	ALA	0	-0.014	-0.004	21.727	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	1315	GLN	0	0.002	0.000	15.651	-0.019	-0.019	0.000	0.000	0.000	0.000
83	A	1316	TYR	0	0.059	0.031	20.301	-0.015	-0.015	0.000	0.000	0.000	0.000
84	A	1317	TYR	0	0.054	0.015	22.814	-0.012	-0.012	0.000	0.000	0.000	0.000
85	A	1318	GLN	0	-0.041	-0.008	14.680	0.007	0.007	0.000	0.000	0.000	0.000
86	A	1319	GLY	0	0.039	0.015	18.148	-0.013	-0.013	0.000	0.000	0.000	0.000
87	A	1320	LEU	0	0.015	0.008	19.137	-0.018	-0.018	0.000	0.000	0.000	0.000
88	A	1321	TYR	0	-0.076	-0.068	20.599	-0.005	-0.005	0.000	0.000	0.000	0.000
89	A	1322	GLU	-1	-0.835	-0.905	14.973	-0.191	-0.191	0.000	0.000	0.000	0.000
90	A	1323	ILE	0	-0.026	0.002	19.285	-0.014	-0.014	0.000	0.000	0.000	0.000
91	A	1324	LEU	0	-0.046	-0.040	22.305	0.006	0.006	0.000	0.000	0.000	0.000
92	A	1325	GLU	-1	-0.996	-0.993	20.173	-0.077	-0.077	0.000	0.000	0.000	0.000
93	A	1326	LEU	0	0.013	0.008	19.764	0.002	0.002	0.000	0.000	0.000	0.000
94	A	1327	ALA	0	0.002	0.001	24.258	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	1328	GLU	-1	-0.857	-0.925	27.522	-0.047	-0.047	0.000	0.000	0.000	0.000
96	A	1329	ASP	-1	-0.917	-0.963	26.239	-0.087	-0.087	0.000	0.000	0.000	0.000
97	A	1330	MET	0	-0.030	-0.022	25.250	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	1331	GLU	-1	-0.826	-0.873	28.735	-0.051	-0.051	0.000	0.000	0.000	0.000
99	A	1332	ILE	0	-0.077	-0.031	30.940	0.005	0.005	0.000	0.000	0.000	0.000
100	A	1333	ASP	-1	-0.944	-0.969	30.679	-0.091	-0.091	0.000	0.000	0.000	0.000
101	A	1334	ILE	0	-0.059	-0.018	28.738	0.001	0.001	0.000	0.000	0.000	0.000
102	A	1335	PRO	0	0.009	0.003	33.017	0.003	0.003	0.000	0.000	0.000	0.000
103	A	1336	HIS	0	-0.019	-0.012	35.841	0.002	0.002	0.000	0.000	0.000	0.000
104	A	1337	VAL	0	0.031	0.024	29.275	0.000	0.000	0.000	0.000	0.000	0.000
105	A	1338	TRP	0	0.024	-0.022	29.953	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	1339	LEU	0	0.006	0.012	33.586	0.001	0.001	0.000	0.000	0.000	0.000
107	A	1340	TYR	0	-0.042	-0.029	31.211	0.003	0.003	0.000	0.000	0.000	0.000
108	A	1341	LEU	0	0.047	0.017	26.893	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	1342	ALA	0	0.005	0.005	30.465	0.003	0.003	0.000	0.000	0.000	0.000
110	A	1343	GLU	-1	-0.868	-0.938	33.560	-0.058	-0.058	0.000	0.000	0.000	0.000
111	A	1344	LEU	0	-0.028	-0.002	27.035	0.001	0.001	0.000	0.000	0.000	0.000
112	A	1345	VAL	0	-0.045	-0.016	28.820	0.002	0.002	0.000	0.000	0.000	0.000
113	A	1346	THR	0	-0.005	-0.022	31.115	0.006	0.006	0.000	0.000	0.000	0.000
114	A	1347	PRO	0	0.015	0.011	32.748	0.005	0.005	0.000	0.000	0.000	0.000
115	A	1348	ILE	0	-0.029	-0.008	29.063	0.004	0.004	0.000	0.000	0.000	0.000
116	A	1349	LEU	0	-0.013	-0.005	32.507	0.005	0.005	0.000	0.000	0.000	0.000
117	A	1350	GLN	0	-0.077	-0.030	35.103	0.002	0.002	0.000	0.000	0.000	0.000
118	A	1351	GLU	-1	-0.888	-0.951	36.382	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	1352	GLY	0	-0.024	-0.024	35.373	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	1353	GLY	0	0.005	0.010	32.581	0.001	0.001	0.000	0.000	0.000	0.000
121	A	1354	VAL	0	-0.055	-0.024	29.915	0.005	0.005	0.000	0.000	0.000	0.000
122	A	1355	PRO	0	0.022	0.013	33.254	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	1356	MET	0	0.042	0.020	35.499	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1357	GLY	0	-0.001	0.003	36.598	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	1358	GLU	-1	-0.922	-0.969	32.606	0.010	0.010	0.000	0.000	0.000	0.000
126	A	1359	LEU	0	0.023	0.006	30.529	0.000	0.000	0.000	0.000	0.000	0.000
127	A	1360	PHE	0	0.049	0.003	31.894	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	1361	ARG	1	0.744	0.858	33.476	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	1362	GLU	-1	-0.848	-0.875	26.568	0.013	0.013	0.000	0.000	0.000	0.000
130	A	1363	ILE	0	0.029	0.007	27.185	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	1364	THR	0	0.006	-0.015	28.693	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	1365	LYS	1	0.752	0.860	27.002	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	1366	PRO	0	0.025	0.008	24.208	0.003	0.003	0.000	0.000	0.000	0.000
134	A	1367	LEU	0	0.023	0.023	26.349	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	1368	ARG	1	0.920	0.964	29.815	0.001	0.001	0.000	0.000	0.000	0.000
136	A	1369	PRO	0	-0.069	-0.043	26.750	0.002	0.002	0.000	0.000	0.000	0.000
137	A	1370	LEU	0	0.019	0.024	27.895	0.002	0.002	0.000	0.000	0.000	0.000
138	A	1371	GLY	0	-0.024	0.007	31.357	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1372	LYS	1	0.796	0.866	32.941	0.050	0.050	0.000	0.000	0.000	0.000
140	A	1373	ALA	0	-0.006	-0.002	33.210	-0.002	-0.002	0.000	0.000	0.000	0.000
141	A	1374	ALA	0	0.018	-0.002	34.192	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	1375	SER	0	0.005	0.008	34.721	0.001	0.001	0.000	0.000	0.000	0.000
143	A	1376	LEU	0	0.029	0.025	30.270	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	1377	LEU	0	-0.027	-0.009	34.342	0.000	0.000	0.000	0.000	0.000	0.000
145	A	1378	LEU	0	-0.013	-0.009	36.918	0.001	0.001	0.000	0.000	0.000	0.000
146	A	1379	GLU	-1	-0.838	-0.919	36.465	-0.043	-0.043	0.000	0.000	0.000	0.000
147	A	1380	ILE	0	-0.020	-0.004	33.074	0.000	0.000	0.000	0.000	0.000	0.000
148	A	1381	LEU	0	-0.047	-0.020	37.544	0.002	0.002	0.000	0.000	0.000	0.000
149	A	1382	GLY	0	0.051	0.023	41.152	0.001	0.001	0.000	0.000	0.000	0.000
150	A	1383	LEU	0	-0.059	-0.035	36.752	0.000	0.000	0.000	0.000	0.000	0.000
151	A	1384	LEU	0	0.028	0.017	39.208	0.001	0.001	0.000	0.000	0.000	0.000
152	A	1385	CYS	0	-0.015	0.008	42.169	0.002	0.002	0.000	0.000	0.000	0.000
153	A	1386	LYS	1	0.935	0.973	41.472	0.040	0.040	0.000	0.000	0.000	0.000
154	A	1387	SER	0	-0.044	-0.024	43.013	0.000	0.000	0.000	0.000	0.000	0.000
155	A	1388	MET	0	-0.029	0.001	42.719	0.002	0.002	0.000	0.000	0.000	0.000
156	A	1389	GLY	0	0.062	0.041	47.389	0.002	0.002	0.000	0.000	0.000	0.000
157	A	1390	PRO	0	0.055	0.008	47.895	0.001	0.001	0.000	0.000	0.000	0.000
158	A	1391	LYS	1	0.906	0.964	48.876	0.012	0.012	0.000	0.000	0.000	0.000
159	A	1392	LYS	1	0.843	0.908	47.204	0.014	0.014	0.000	0.000	0.000	0.000
160	A	1393	VAL	0	0.045	0.028	43.163	0.001	0.001	0.000	0.000	0.000	0.000
161	A	1394	GLY	0	0.009	0.008	45.162	0.001	0.001	0.000	0.000	0.000	0.000
162	A	1395	THR	0	-0.105	-0.061	47.626	0.001	0.001	0.000	0.000	0.000	0.000
163	A	1396	LEU	0	0.052	0.026	42.708	0.001	0.001	0.000	0.000	0.000	0.000
164	A	1397	TRP	0	0.023	0.005	40.184	0.001	0.001	0.000	0.000	0.000	0.000
165	A	1398	ARG	1	0.852	0.921	43.755	0.010	0.010	0.000	0.000	0.000	0.000
166	A	1399	GLU	-1	-0.932	-0.967	45.522	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	1400	ALA	0	-0.023	0.000	40.330	0.002	0.002	0.000	0.000	0.000	0.000
168	A	1401	GLY	0	-0.009	-0.010	41.275	0.001	0.001	0.000	0.000	0.000	0.000
169	A	1402	LEU	0	-0.051	0.004	38.139	0.001	0.001	0.000	0.000	0.000	0.000
170	A	1403	SER	0	-0.034	-0.024	41.600	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	1404	TRP	0	0.091	0.022	39.974	0.000	0.000	0.000	0.000	0.000	0.000
172	A	1405	LYS	1	0.929	0.967	41.432	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	1406	GLU	-1	-0.857	-0.904	37.807	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1407	PHE	0	-0.016	-0.018	35.248	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1408	LEU	0	-0.015	0.007	37.851	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	1409	PRO	0	0.023	0.014	38.733	0.002	0.002	0.000	0.000	0.000	0.000
177	A	1410	GLU	-1	-0.925	-0.970	38.465	-0.005	-0.005	0.000	0.000	0.000	0.000
178	A	1411	GLY	0	-0.054	-0.025	42.247	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1412	GLN	0	-0.009	-0.003	42.962	0.000	0.000	0.000	0.000	0.000	0.000
180	A	1413	ASP	-1	-0.858	-0.926	45.772	-0.009	-0.009	0.000	0.000	0.000	0.000
181	A	1414	ILE	0	0.014	0.001	44.964	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	1415	GLY	0	-0.007	-0.002	47.795	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	1416	ALA	0	-0.015	-0.018	49.892	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	1417	PHE	0	0.068	0.039	41.768	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	1418	VAL	0	0.013	-0.004	46.666	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	1419	ALA	0	-0.011	0.007	48.116	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	1420	GLU	-1	-0.956	-0.964	46.376	-0.021	-0.021	0.000	0.000	0.000	0.000
188	A	1421	GLN	0	-0.051	-0.045	43.597	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	1422	LYS	1	0.816	0.928	46.720	0.022	0.022	0.000	0.000	0.000	0.000
190	A	1423	VAL	0	0.043	0.019	44.352	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	1424	GLU	-1	-0.832	-0.925	47.683	-0.015	-0.015	0.000	0.000	0.000	0.000
192	A	1425	TYR	0	0.011	0.001	45.343	0.002	0.002	0.000	0.000	0.000	0.000
193	A	1426	THR	0	-0.014	-0.007	44.410	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1427	LEU	0	-0.066	-0.020	47.432	0.003	0.003	0.000	0.000	0.000	0.000
195	A	1438	ALA	0	0.044	0.030	54.669	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1439	LEU	0	-0.035	-0.026	56.708	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1440	PRO	0	0.031	0.000	59.310	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	1441	SER	0	-0.018	-0.002	61.406	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1442	GLU	-1	-0.805	-0.894	55.210	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	1443	GLU	-1	-0.805	-0.876	54.848	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	1444	LEU	0	0.019	0.010	57.652	0.000	0.000	0.000	0.000	0.000	0.000
202	A	1445	ASN	0	-0.061	-0.038	56.865	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	1446	ARG	1	0.838	0.883	52.149	0.002	0.002	0.000	0.000	0.000	0.000
204	A	1447	GLN	0	-0.003	-0.005	54.403	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1448	LEU	0	0.020	0.005	56.849	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1449	GLU	-1	-0.831	-0.893	51.128	-0.012	-0.012	0.000	0.000	0.000	0.000
207	A	1450	LYS	1	0.958	0.989	51.635	0.004	0.004	0.000	0.000	0.000	0.000
208	A	1451	LEU	0	-0.027	-0.012	53.717	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	1452	LEU	0	0.000	0.015	56.340	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1453	LYS	1	0.952	0.988	47.090	0.016	0.016	0.000	0.000	0.000	0.000
211	A	1454	GLU	-1	-0.865	-0.922	51.678	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	1455	GLY	0	0.010	0.006	53.133	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1456	SER	0	-0.053	-0.026	55.838	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1457	SER	0	0.043	0.020	58.993	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1458	ASN	0	0.051	-0.008	62.416	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1459	GLN	0	0.005	0.014	65.023	0.001	0.001	0.000	0.000	0.000	0.000
217	A	1460	ARG	1	0.868	0.916	56.466	0.006	0.006	0.000	0.000	0.000	0.000
218	A	1461	VAL	0	0.008	0.006	61.055	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1462	PHE	0	-0.037	-0.013	63.556	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1463	ASP	-1	-0.894	-0.955	65.347	-0.005	-0.005	0.000	0.000	0.000	0.000
221	A	1464	TRP	0	-0.046	-0.016	60.641	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1465	ILE	0	0.004	0.001	64.290	0.001	0.001	0.000	0.000	0.000	0.000
223	A	1466	GLU	-1	-0.841	-0.933	66.401	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	1467	ALA	0	-0.050	-0.010	66.148	0.000	0.000	0.000	0.000	0.000	0.000
225	A	1468	ASN	0	-0.093	-0.052	62.458	0.001	0.001	0.000	0.000	0.000	0.000
226	A	1469	LEU	0	-0.039	-0.009	64.520	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1470	SER	0	0.012	-0.013	67.786	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1471	GLU	-1	-0.875	-0.958	71.325	-0.002	-0.002	0.000	0.000	0.000	0.000
229	A	1472	GLN	0	0.001	-0.008	73.379	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	1473	GLN	0	0.015	0.030	66.419	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1474	ILE	0	0.015	0.033	69.622	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	1475	VAL	0	0.010	0.004	70.831	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1476	SER	0	-0.058	-0.029	69.172	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1477	ASN	0	0.074	0.007	69.882	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	1478	THR	0	-0.036	-0.026	64.623	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	1479	LEU	0	0.026	0.041	65.060	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1480	VAL	0	0.004	0.011	65.414	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1481	ARG	1	0.880	0.928	64.057	0.006	0.006	0.000	0.000	0.000	0.000
239	A	1482	ALA	0	0.009	0.028	61.250	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	1483	LEU	0	0.020	0.000	60.911	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	1484	MET	0	-0.008	0.019	62.167	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	1485	THR	0	-0.023	-0.027	57.550	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	1486	ALA	0	-0.004	-0.002	57.347	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	1487	VAL	0	0.004	-0.009	57.614	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	1488	CYS	0	-0.023	-0.004	59.103	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	1489	TYR	0	-0.037	-0.042	49.660	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	1490	SER	0	-0.095	-0.060	54.465	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	1491	ALA	0	0.010	0.010	55.503	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	1492	ILE	0	-0.018	0.001	52.365	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	1493	ILE	0	-0.042	-0.012	51.669	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1494	PHE	0	0.003	-0.015	47.642	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1495	GLU	-1	-0.787	-0.854	47.657	-0.031	-0.031	0.000	0.000	0.000	0.000
253	A	1496	THR	0	-0.067	-0.026	47.352	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1497	PRO	0	-0.021	-0.023	49.455	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	1498	LEU	0	0.028	0.022	49.956	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1499	ARG	1	0.813	0.873	52.375	0.027	0.027	0.000	0.000	0.000	0.000
257	A	1500	VAL	0	0.030	0.017	55.655	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1501	ASP	-1	-0.827	-0.914	56.424	-0.020	-0.020	0.000	0.000	0.000	0.000
259	A	1502	VAL	0	0.038	-0.003	58.426	0.001	0.001	0.000	0.000	0.000	0.000
260	A	1503	ALA	0	-0.014	0.007	60.244	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1504	VAL	0	-0.024	-0.009	56.844	0.001	0.001	0.000	0.000	0.000	0.000
262	A	1505	LEU	0	0.003	-0.004	60.314	0.001	0.001	0.000	0.000	0.000	0.000
263	A	1506	LYS	1	0.805	0.885	63.076	0.014	0.014	0.000	0.000	0.000	0.000
264	A	1507	ALA	0	-0.057	-0.023	61.990	0.001	0.001	0.000	0.000	0.000	0.000
265	A	1508	ARG	1	0.825	0.900	58.522	0.012	0.012	0.000	0.000	0.000	0.000
266	A	1509	ALA	0	0.063	0.047	64.462	0.001	0.001	0.000	0.000	0.000	0.000
267	A	1510	LYS	1	0.882	0.909	67.800	0.010	0.010	0.000	0.000	0.000	0.000
268	A	1511	LEU	0	-0.063	-0.017	63.329	0.001	0.001	0.000	0.000	0.000	0.000
269	A	1512	LEU	0	0.063	0.022	64.448	0.001	0.001	0.000	0.000	0.000	0.000
270	A	1513	GLN	0	0.043	0.022	68.013	0.001	0.001	0.000	0.000	0.000	0.000
271	A	1514	LYS	1	0.760	0.903	70.662	0.006	0.006	0.000	0.000	0.000	0.000
272	A	1515	TYR	0	0.011	-0.012	68.143	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1516	LEU	0	-0.031	-0.015	68.099	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1517	CYS	0	-0.051	-0.014	72.186	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1518	ASP	-1	-0.797	-0.893	75.578	-0.006	-0.006	0.000	0.000	0.000	0.000
276	A	1519	GLU	-1	-0.728	-0.834	75.659	-0.008	-0.008	0.000	0.000	0.000	0.000
277	A	1520	GLN	0	-0.042	-0.022	75.698	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1521	LYS	1	0.814	0.883	72.403	0.006	0.006	0.000	0.000	0.000	0.000
279	A	1522	GLU	-1	-0.839	-0.930	71.233	-0.009	-0.009	0.000	0.000	0.000	0.000
280	A	1523	LEU	0	0.041	0.031	70.897	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1524	GLN	0	-0.032	-0.009	68.793	0.000	0.000	0.000	0.000	0.000	0.000
282	A	1525	ALA	0	0.022	-0.007	67.018	0.000	0.000	0.000	0.000	0.000	0.000
283	A	1526	LEU	0	0.012	0.021	66.163	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	1527	TYR	0	0.002	-0.001	66.213	0.000	0.000	0.000	0.000	0.000	0.000
285	A	1528	ALA	0	-0.070	-0.028	63.384	0.000	0.000	0.000	0.000	0.000	0.000
286	A	1529	LEU	0	0.027	0.015	61.097	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1530	GLN	0	0.037	0.025	61.376	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1531	ALA	0	-0.010	-0.012	60.841	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	1532	LEU	0	-0.047	-0.013	55.744	0.000	0.000	0.000	0.000	0.000	0.000
290	A	1533	VAL	0	0.044	0.017	56.803	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	1534	VAL	0	0.007	0.006	57.132	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	1535	THR	0	-0.115	-0.072	54.003	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1536	LEU	0	-0.027	-0.017	52.408	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1537	GLU	-1	-0.912	-0.957	49.503	-0.024	-0.024	0.000	0.000	0.000	0.000
295	A	1538	GLN	0	-0.049	-0.015	54.085	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	1539	PRO	0	0.026	0.028	54.107	-0.001	-0.001	0.000	0.000	0.000	0.000
297	A	1540	PRO	0	0.031	-0.001	55.199	0.001	0.001	0.000	0.000	0.000	0.000
298	A	1541	ASN	0	-0.016	-0.023	58.405	0.000	0.000	0.000	0.000	0.000	0.000
299	A	1542	LEU	0	0.044	0.038	55.893	0.001	0.001	0.000	0.000	0.000	0.000
300	A	1543	LEU	0	0.034	0.012	59.834	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1544	ARG	1	0.888	0.954	62.626	0.018	0.018	0.000	0.000	0.000	0.000
302	A	1545	MET	0	-0.022	-0.001	58.293	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1546	PHE	0	0.012	0.002	57.921	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1547	PHE	0	-0.004	-0.011	63.555	0.001	0.001	0.000	0.000	0.000	0.000
305	A	1548	ASP	-1	-0.853	-0.933	66.532	-0.015	-0.015	0.000	0.000	0.000	0.000
306	A	1549	ALA	0	0.023	0.008	64.990	0.000	0.000	0.000	0.000	0.000	0.000
307	A	1550	LEU	0	-0.043	-0.034	65.395	0.001	0.001	0.000	0.000	0.000	0.000
308	A	1551	TYR	0	-0.065	-0.037	68.474	0.001	0.001	0.000	0.000	0.000	0.000
309	A	1552	ASP	-1	-0.896	-0.944	69.536	-0.014	-0.014	0.000	0.000	0.000	0.000
310	A	1553	GLU	-1	-0.868	-0.919	67.349	-0.013	-0.013	0.000	0.000	0.000	0.000
311	A	1554	ASP	-1	-0.866	-0.932	70.780	-0.009	-0.009	0.000	0.000	0.000	0.000
312	A	1555	VAL	0	-0.095	-0.038	67.946	0.001	0.001	0.000	0.000	0.000	0.000
313	A	1556	VAL	0	-0.027	-0.009	69.853	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1557	LYS	1	0.828	0.913	72.723	0.009	0.009	0.000	0.000	0.000	0.000
315	A	1558	GLU	-1	-0.867	-0.926	75.769	-0.010	-0.010	0.000	0.000	0.000	0.000
316	A	1559	ASP	-1	-0.927	-0.956	77.536	-0.008	-0.008	0.000	0.000	0.000	0.000
317	A	1560	ALA	0	0.031	0.021	74.220	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1561	PHE	0	0.012	-0.010	69.644	0.000	0.000	0.000	0.000	0.000	0.000
319	A	1562	TYR	0	-0.028	-0.011	74.225	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1563	SER	0	-0.037	-0.057	76.466	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1564	TRP	0	-0.094	-0.053	66.979	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1565	GLU	-1	-0.943	-0.970	72.349	-0.012	-0.012	0.000	0.000	0.000	0.000
323	A	1566	SER	0	-0.133	-0.044	73.923	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)