FMO DATABASE

FMODB ID: M9NNZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4681997.527762
FMO2-HF: Nuclear repulsion	4553680.947263
FMO2-HF: Total energy	-128316.580499
FMO2-MP2: Total energy	-128690.9626

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.
-14.877	-11.125	8.656	-5.184	-7.224	0.018

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 : 0.056 / q_NPA : 0.025

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	0.071	0.030	2.761	-3.936	-0.585	0.906	-1.899	-2.358	0.012
4	A	1237	ALA	0	0.023	0.022	1.892	-6.371	-7.342	7.545	-2.761	-3.813	0.007
5	A	1238	LEU	0	0.069	0.028	2.654	-1.703	-0.331	0.205	-0.524	-1.053	-0.001
6	A	1239	SER	0	-0.065	-0.017	5.543	0.347	0.347	0.000	0.000	0.000	0.000
7	A	1240	GLU	-1	-0.916	-0.957	6.912	-0.479	-0.479	0.000	0.000	0.000	0.000
8	A	1241	GLU	-1	-0.915	-0.959	5.343	-2.138	-2.138	0.000	0.000	0.000	0.000
9	A	1242	GLU	-1	-0.846	-0.924	9.251	-0.225	-0.225	0.000	0.000	0.000	0.000
10	A	1243	LEU	0	-0.003	0.002	11.277	0.066	0.066	0.000	0.000	0.000	0.000
11	A	1244	GLU	-1	-0.746	-0.835	12.497	-0.278	-0.278	0.000	0.000	0.000	0.000
12	A	1245	LYS	1	0.800	0.879	13.275	0.348	0.348	0.000	0.000	0.000	0.000
13	A	1246	LYS	1	0.895	0.935	14.792	0.188	0.188	0.000	0.000	0.000	0.000
14	A	1247	SER	0	0.026	0.005	16.727	0.030	0.030	0.000	0.000	0.000	0.000
15	A	1248	LYS	1	0.965	1.001	18.100	0.196	0.196	0.000	0.000	0.000	0.000
16	A	1249	ALA	0	-0.072	-0.030	19.597	0.016	0.016	0.000	0.000	0.000	0.000
17	A	1250	ILE	0	0.070	0.028	20.548	0.012	0.012	0.000	0.000	0.000	0.000
18	A	1251	ILE	0	-0.014	-0.006	21.215	0.012	0.012	0.000	0.000	0.000	0.000
19	A	1252	GLU	-1	-0.858	-0.900	23.471	-0.109	-0.109	0.000	0.000	0.000	0.000
20	A	1253	GLU	-1	-0.952	-0.975	24.712	-0.083	-0.083	0.000	0.000	0.000	0.000
21	A	1254	TYR	0	-0.051	-0.041	27.191	0.010	0.010	0.000	0.000	0.000	0.000
22	A	1255	LEU	0	-0.033	-0.013	27.333	0.007	0.007	0.000	0.000	0.000	0.000
23	A	1256	HIS	0	-0.072	-0.019	30.062	0.005	0.005	0.000	0.000	0.000	0.000
24	A	1257	LEU	0	-0.041	-0.034	31.009	0.005	0.005	0.000	0.000	0.000	0.000
25	A	1258	ASN	0	-0.036	-0.025	32.487	0.005	0.005	0.000	0.000	0.000	0.000
26	A	1259	ASP	-1	-0.894	-0.938	32.442	-0.043	-0.043	0.000	0.000	0.000	0.000
27	A	1260	MET	0	0.012	0.005	31.489	-0.004	-0.004	0.000	0.000	0.000	0.000
28	A	1261	LYS	1	0.935	0.959	30.675	0.032	0.032	0.000	0.000	0.000	0.000
29	A	1262	GLU	-1	-0.889	-0.934	28.899	-0.050	-0.050	0.000	0.000	0.000	0.000
30	A	1263	ALA	0	0.040	0.022	26.966	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	1264	VAL	0	-0.020	-0.023	25.869	-0.003	-0.003	0.000	0.000	0.000	0.000
32	A	1265	GLN	0	-0.062	-0.030	25.970	0.003	0.003	0.000	0.000	0.000	0.000
33	A	1266	CYS	0	0.016	0.009	23.672	0.000	0.000	0.000	0.000	0.000	0.000
34	A	1267	VAL	0	-0.007	-0.011	21.078	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	1268	GLN	0	-0.027	-0.008	21.186	0.005	0.005	0.000	0.000	0.000	0.000
36	A	1269	GLU	-1	-0.961	-0.978	22.135	-0.034	-0.034	0.000	0.000	0.000	0.000
37	A	1270	LEU	0	-0.077	-0.023	17.219	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	1271	ALA	0	-0.038	-0.012	17.213	0.014	0.014	0.000	0.000	0.000	0.000
39	A	1272	SER	0	-0.029	-0.028	14.389	0.025	0.025	0.000	0.000	0.000	0.000
40	A	1273	PRO	0	0.052	0.015	16.208	-0.017	-0.017	0.000	0.000	0.000	0.000
41	A	1274	SER	0	-0.058	-0.032	14.321	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	1275	LEU	0	0.006	-0.005	10.396	-0.005	-0.005	0.000	0.000	0.000	0.000
43	A	1276	LEU	0	0.034	0.028	14.217	-0.027	-0.027	0.000	0.000	0.000	0.000
44	A	1277	PHE	0	-0.023	0.000	11.572	0.006	0.006	0.000	0.000	0.000	0.000
45	A	1278	ILE	0	0.005	0.015	11.271	-0.002	-0.002	0.000	0.000	0.000	0.000
46	A	1279	PHE	0	0.017	0.012	15.811	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	1280	VAL	0	-0.016	-0.016	18.746	0.002	0.002	0.000	0.000	0.000	0.000
48	A	1281	ARG	1	0.844	0.907	12.768	0.340	0.340	0.000	0.000	0.000	0.000
49	A	1282	HIS	0	-0.005	-0.021	17.659	0.024	0.024	0.000	0.000	0.000	0.000
50	A	1283	GLY	0	0.031	0.002	19.848	0.010	0.010	0.000	0.000	0.000	0.000
51	A	1284	VAL	0	-0.011	-0.004	23.093	0.010	0.010	0.000	0.000	0.000	0.000
52	A	1285	GLU	-1	-0.870	-0.951	19.235	-0.217	-0.217	0.000	0.000	0.000	0.000
53	A	1286	SER	0	-0.108	-0.055	22.586	0.013	0.013	0.000	0.000	0.000	0.000
54	A	1287	THR	0	-0.043	-0.063	24.238	0.013	0.013	0.000	0.000	0.000	0.000
55	A	1288	LEU	0	0.025	0.035	26.843	0.010	0.010	0.000	0.000	0.000	0.000
56	A	1289	GLU	-1	-0.897	-0.961	28.569	-0.090	-0.090	0.000	0.000	0.000	0.000
57	A	1290	ARG	1	0.736	0.857	26.285	0.108	0.108	0.000	0.000	0.000	0.000
58	A	1291	SER	0	0.012	-0.022	31.190	0.005	0.005	0.000	0.000	0.000	0.000
59	A	1292	ALA	0	0.066	0.039	33.649	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	1293	ILE	0	-0.017	-0.010	35.414	-0.001	-0.001	0.000	0.000	0.000	0.000
61	A	1294	ALA	0	0.006	0.009	30.716	0.000	0.000	0.000	0.000	0.000	0.000
62	A	1295	ARG	1	0.793	0.896	30.819	0.076	0.076	0.000	0.000	0.000	0.000
63	A	1296	GLU	-1	-0.826	-0.901	31.819	-0.058	-0.058	0.000	0.000	0.000	0.000
64	A	1297	HIS	0	0.012	0.005	32.270	0.000	0.000	0.000	0.000	0.000	0.000
65	A	1298	MET	0	-0.025	0.029	25.167	0.000	0.000	0.000	0.000	0.000	0.000
66	A	1299	GLY	0	0.058	0.023	28.761	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	1300	GLN	0	-0.060	-0.042	30.702	0.002	0.002	0.000	0.000	0.000	0.000
68	A	1301	LEU	0	-0.018	-0.004	26.026	0.003	0.003	0.000	0.000	0.000	0.000
69	A	1302	LEU	0	0.003	-0.002	24.251	0.001	0.001	0.000	0.000	0.000	0.000
70	A	1303	HIS	0	0.005	0.005	27.578	0.002	0.002	0.000	0.000	0.000	0.000
71	A	1304	GLN	0	-0.014	-0.002	30.489	0.006	0.006	0.000	0.000	0.000	0.000
72	A	1305	LEU	0	-0.012	-0.008	23.827	0.004	0.004	0.000	0.000	0.000	0.000
73	A	1306	LEU	0	-0.033	-0.010	27.102	0.003	0.003	0.000	0.000	0.000	0.000
74	A	1307	CYS	0	-0.038	-0.011	28.104	0.005	0.005	0.000	0.000	0.000	0.000
75	A	1308	ALA	0	-0.113	-0.054	28.623	0.004	0.004	0.000	0.000	0.000	0.000
76	A	1309	GLY	0	-0.022	-0.007	27.853	0.004	0.004	0.000	0.000	0.000	0.000
77	A	1310	HIS	0	-0.043	-0.018	23.685	0.003	0.003	0.000	0.000	0.000	0.000
78	A	1311	LEU	0	-0.030	-0.004	21.612	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	1312	SER	0	0.012	0.002	21.508	0.000	0.000	0.000	0.000	0.000	0.000
80	A	1313	THR	0	0.099	0.029	23.638	-0.007	-0.007	0.000	0.000	0.000	0.000
81	A	1314	ALA	0	-0.013	-0.005	21.806	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	1315	GLN	0	0.024	0.015	15.815	-0.011	-0.011	0.000	0.000	0.000	0.000
83	A	1316	TYR	0	0.052	0.024	20.357	-0.013	-0.013	0.000	0.000	0.000	0.000
84	A	1317	TYR	0	0.052	0.010	22.839	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	1318	GLN	0	-0.056	-0.013	14.512	0.016	0.016	0.000	0.000	0.000	0.000
86	A	1319	GLY	0	0.052	0.018	18.772	-0.015	-0.015	0.000	0.000	0.000	0.000
87	A	1320	LEU	0	0.012	0.002	19.759	-0.007	-0.007	0.000	0.000	0.000	0.000
88	A	1321	TYR	0	-0.076	-0.057	21.134	0.002	0.002	0.000	0.000	0.000	0.000
89	A	1322	GLU	-1	-0.814	-0.890	15.672	-0.290	-0.290	0.000	0.000	0.000	0.000
90	A	1323	ILE	0	0.013	0.010	19.933	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	1324	LEU	0	-0.080	-0.052	22.875	0.009	0.009	0.000	0.000	0.000	0.000
92	A	1325	GLU	-1	-1.013	-1.003	20.313	-0.180	-0.180	0.000	0.000	0.000	0.000
93	A	1326	LEU	0	0.009	0.008	20.544	0.003	0.003	0.000	0.000	0.000	0.000
94	A	1327	ALA	0	0.000	0.005	24.970	0.007	0.007	0.000	0.000	0.000	0.000
95	A	1328	GLU	-1	-0.839	-0.930	28.199	-0.076	-0.076	0.000	0.000	0.000	0.000
96	A	1329	ASP	-1	-0.933	-0.963	27.050	-0.110	-0.110	0.000	0.000	0.000	0.000
97	A	1330	MET	0	-0.025	-0.014	25.492	0.002	0.002	0.000	0.000	0.000	0.000
98	A	1331	GLU	-1	-0.824	-0.873	29.632	-0.068	-0.068	0.000	0.000	0.000	0.000
99	A	1332	ILE	0	-0.080	-0.035	31.909	0.006	0.006	0.000	0.000	0.000	0.000
100	A	1333	ASP	-1	-0.934	-0.965	30.899	-0.082	-0.082	0.000	0.000	0.000	0.000
101	A	1334	ILE	0	-0.083	-0.030	28.951	0.003	0.003	0.000	0.000	0.000	0.000
102	A	1335	PRO	0	0.012	-0.001	33.481	0.000	0.000	0.000	0.000	0.000	0.000
103	A	1336	HIS	0	-0.001	-0.004	36.465	0.000	0.000	0.000	0.000	0.000	0.000
104	A	1337	VAL	0	0.036	0.028	29.978	0.000	0.000	0.000	0.000	0.000	0.000
105	A	1338	TRP	0	0.010	-0.032	30.499	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	1339	LEU	0	-0.007	0.007	34.062	0.000	0.000	0.000	0.000	0.000	0.000
107	A	1340	TYR	0	-0.029	-0.026	31.996	0.003	0.003	0.000	0.000	0.000	0.000
108	A	1341	LEU	0	0.043	0.023	27.669	-0.002	-0.002	0.000	0.000	0.000	0.000
109	A	1342	ALA	0	0.006	0.009	31.224	0.000	0.000	0.000	0.000	0.000	0.000
110	A	1343	GLU	-1	-0.891	-0.947	34.125	-0.063	-0.063	0.000	0.000	0.000	0.000
111	A	1344	LEU	0	-0.021	0.004	27.722	0.001	0.001	0.000	0.000	0.000	0.000
112	A	1345	VAL	0	-0.039	-0.019	29.033	0.001	0.001	0.000	0.000	0.000	0.000
113	A	1346	THR	0	0.012	-0.015	31.295	0.004	0.004	0.000	0.000	0.000	0.000
114	A	1347	PRO	0	0.019	0.025	32.966	0.003	0.003	0.000	0.000	0.000	0.000
115	A	1348	ILE	0	-0.038	-0.018	29.186	0.004	0.004	0.000	0.000	0.000	0.000
116	A	1349	LEU	0	-0.033	-0.021	32.632	0.002	0.002	0.000	0.000	0.000	0.000
117	A	1350	GLN	0	-0.088	-0.036	35.331	0.005	0.005	0.000	0.000	0.000	0.000
118	A	1351	GLU	-1	-0.865	-0.939	36.434	-0.034	-0.034	0.000	0.000	0.000	0.000
119	A	1352	GLY	0	-0.036	-0.018	35.728	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	1353	GLY	0	0.004	0.001	32.750	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	1354	VAL	0	-0.065	-0.030	30.076	0.002	0.002	0.000	0.000	0.000	0.000
122	A	1355	PRO	0	0.018	0.013	33.380	0.000	0.000	0.000	0.000	0.000	0.000
123	A	1356	MET	0	0.054	0.029	35.462	-0.002	-0.002	0.000	0.000	0.000	0.000
124	A	1357	GLY	0	0.023	0.009	36.446	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	1358	GLU	-1	-0.939	-0.979	32.742	-0.048	-0.048	0.000	0.000	0.000	0.000
126	A	1359	LEU	0	0.012	0.006	30.556	-0.004	-0.004	0.000	0.000	0.000	0.000
127	A	1360	PHE	0	0.039	-0.005	31.934	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	1361	ARG	1	0.771	0.862	33.508	0.042	0.042	0.000	0.000	0.000	0.000
129	A	1362	GLU	-1	-0.873	-0.902	26.648	-0.083	-0.083	0.000	0.000	0.000	0.000
130	A	1363	ILE	0	0.028	0.010	27.283	-0.006	-0.006	0.000	0.000	0.000	0.000
131	A	1364	THR	0	0.008	-0.021	28.845	-0.005	-0.005	0.000	0.000	0.000	0.000
132	A	1365	LYS	1	0.795	0.895	27.298	0.075	0.075	0.000	0.000	0.000	0.000
133	A	1366	PRO	0	0.042	0.034	24.708	0.001	0.001	0.000	0.000	0.000	0.000
134	A	1367	LEU	0	0.029	0.011	26.824	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	1368	ARG	1	0.889	0.945	29.882	0.077	0.077	0.000	0.000	0.000	0.000
136	A	1369	PRO	0	-0.091	-0.055	27.225	0.005	0.005	0.000	0.000	0.000	0.000
137	A	1370	LEU	0	0.018	0.024	28.234	0.005	0.005	0.000	0.000	0.000	0.000
138	A	1371	GLY	0	0.000	0.022	31.691	0.004	0.004	0.000	0.000	0.000	0.000
139	A	1372	LYS	1	0.774	0.855	33.036	0.078	0.078	0.000	0.000	0.000	0.000
140	A	1373	ALA	0	0.007	0.005	33.765	0.000	0.000	0.000	0.000	0.000	0.000
141	A	1374	ALA	0	0.000	-0.012	34.717	0.001	0.001	0.000	0.000	0.000	0.000
142	A	1375	SER	0	0.026	0.016	35.246	0.002	0.002	0.000	0.000	0.000	0.000
143	A	1376	LEU	0	0.024	0.029	30.856	0.000	0.000	0.000	0.000	0.000	0.000
144	A	1377	LEU	0	0.000	-0.005	34.920	0.002	0.002	0.000	0.000	0.000	0.000
145	A	1378	LEU	0	-0.021	-0.004	37.140	0.003	0.003	0.000	0.000	0.000	0.000
146	A	1379	GLU	-1	-0.837	-0.924	36.804	-0.055	-0.055	0.000	0.000	0.000	0.000
147	A	1380	ILE	0	-0.040	-0.020	33.453	0.002	0.002	0.000	0.000	0.000	0.000
148	A	1381	LEU	0	-0.031	-0.019	37.961	0.003	0.003	0.000	0.000	0.000	0.000
149	A	1382	GLY	0	0.050	0.041	41.354	0.003	0.003	0.000	0.000	0.000	0.000
150	A	1383	LEU	0	-0.033	-0.015	37.284	0.003	0.003	0.000	0.000	0.000	0.000
151	A	1384	LEU	0	0.034	0.021	39.434	0.002	0.002	0.000	0.000	0.000	0.000
152	A	1385	CYS	0	-0.030	-0.006	42.490	0.003	0.003	0.000	0.000	0.000	0.000
153	A	1386	LYS	1	0.943	0.975	42.343	0.049	0.049	0.000	0.000	0.000	0.000
154	A	1387	SER	0	-0.057	-0.024	43.585	0.001	0.001	0.000	0.000	0.000	0.000
155	A	1388	MET	0	-0.036	-0.007	42.858	0.002	0.002	0.000	0.000	0.000	0.000
156	A	1389	GLY	0	0.043	0.027	47.630	0.002	0.002	0.000	0.000	0.000	0.000
157	A	1390	PRO	0	0.083	0.016	48.027	0.000	0.000	0.000	0.000	0.000	0.000
158	A	1391	LYS	1	0.940	0.986	49.031	0.025	0.025	0.000	0.000	0.000	0.000
159	A	1392	LYS	1	0.852	0.910	47.312	0.029	0.029	0.000	0.000	0.000	0.000
160	A	1393	VAL	0	0.048	0.027	43.650	0.000	0.000	0.000	0.000	0.000	0.000
161	A	1394	GLY	0	0.013	0.006	45.522	-0.001	-0.001	0.000	0.000	0.000	0.000
162	A	1395	THR	0	-0.058	-0.037	47.419	0.000	0.000	0.000	0.000	0.000	0.000
163	A	1396	LEU	0	0.012	0.020	42.840	0.000	0.000	0.000	0.000	0.000	0.000
164	A	1397	TRP	0	0.041	0.003	40.310	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	1398	ARG	1	0.850	0.913	43.885	0.030	0.030	0.000	0.000	0.000	0.000
166	A	1399	GLU	-1	-0.961	-0.970	45.501	-0.029	-0.029	0.000	0.000	0.000	0.000
167	A	1400	ALA	0	-0.042	-0.003	40.373	0.000	0.000	0.000	0.000	0.000	0.000
168	A	1401	GLY	0	-0.023	-0.027	41.544	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	1402	LEU	0	-0.071	-0.014	38.250	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	1403	SER	0	-0.019	-0.016	41.629	0.002	0.002	0.000	0.000	0.000	0.000
171	A	1404	TRP	0	0.095	0.026	40.265	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	1405	LYS	1	0.933	0.978	41.675	0.035	0.035	0.000	0.000	0.000	0.000
173	A	1406	GLU	-1	-0.845	-0.903	38.057	-0.046	-0.046	0.000	0.000	0.000	0.000
174	A	1407	PHE	0	-0.016	-0.018	35.224	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	1408	LEU	0	-0.055	0.000	38.220	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	1409	PRO	0	0.041	0.020	39.305	0.000	0.000	0.000	0.000	0.000	0.000
177	A	1410	GLU	-1	-0.918	-0.970	39.197	-0.048	-0.048	0.000	0.000	0.000	0.000
178	A	1411	GLY	0	-0.072	-0.037	42.620	0.001	0.001	0.000	0.000	0.000	0.000
179	A	1412	GLN	0	-0.001	0.008	42.919	0.001	0.001	0.000	0.000	0.000	0.000
180	A	1413	ASP	-1	-0.864	-0.945	46.099	-0.031	-0.031	0.000	0.000	0.000	0.000
181	A	1414	ILE	0	0.003	-0.001	45.261	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1415	GLY	0	0.005	0.009	48.189	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1416	ALA	0	0.003	0.003	50.392	0.000	0.000	0.000	0.000	0.000	0.000
184	A	1417	PHE	0	0.088	0.039	42.271	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1418	VAL	0	-0.012	-0.010	46.990	0.000	0.000	0.000	0.000	0.000	0.000
186	A	1419	ALA	0	-0.019	0.005	48.585	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1420	GLU	-1	-0.953	-0.970	46.976	-0.039	-0.039	0.000	0.000	0.000	0.000
188	A	1421	GLN	0	-0.075	-0.047	43.942	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1422	LYS	1	0.834	0.930	47.122	0.036	0.036	0.000	0.000	0.000	0.000
190	A	1423	VAL	0	0.055	0.022	44.825	0.000	0.000	0.000	0.000	0.000	0.000
191	A	1424	GLU	-1	-0.820	-0.924	48.196	-0.032	-0.032	0.000	0.000	0.000	0.000
192	A	1425	TYR	0	-0.010	-0.004	45.652	0.001	0.001	0.000	0.000	0.000	0.000
193	A	1426	THR	0	-0.011	-0.013	44.810	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1427	LEU	0	-0.071	-0.022	47.880	0.001	0.001	0.000	0.000	0.000	0.000
195	A	1438	ALA	0	0.046	0.027	54.789	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1439	LEU	0	-0.019	-0.010	56.781	0.001	0.001	0.000	0.000	0.000	0.000
197	A	1440	PRO	0	0.053	0.013	59.328	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1441	SER	0	-0.014	-0.004	61.273	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1442	GLU	-1	-0.906	-0.961	56.516	-0.022	-0.022	0.000	0.000	0.000	0.000
200	A	1443	GLU	-1	-0.808	-0.887	54.904	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	1444	LEU	0	0.002	0.005	57.460	0.000	0.000	0.000	0.000	0.000	0.000
202	A	1445	ASN	0	-0.062	-0.043	56.788	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1446	ARG	1	0.904	0.931	52.092	0.022	0.022	0.000	0.000	0.000	0.000
204	A	1447	GLN	0	0.006	0.001	54.440	0.000	0.000	0.000	0.000	0.000	0.000
205	A	1448	LEU	0	0.011	0.006	56.786	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1449	GLU	-1	-0.826	-0.889	51.104	-0.027	-0.027	0.000	0.000	0.000	0.000
207	A	1450	LYS	1	0.953	0.988	52.088	0.019	0.019	0.000	0.000	0.000	0.000
208	A	1451	LEU	0	-0.027	-0.007	53.710	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1452	LEU	0	-0.012	0.000	56.220	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1453	LYS	1	0.974	1.002	47.004	0.028	0.028	0.000	0.000	0.000	0.000
211	A	1454	GLU	-1	-0.881	-0.932	52.112	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	1455	GLY	0	0.004	0.006	53.306	0.001	0.001	0.000	0.000	0.000	0.000
213	A	1456	SER	0	-0.051	-0.020	55.978	0.001	0.001	0.000	0.000	0.000	0.000
214	A	1457	SER	0	0.047	0.025	58.861	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1458	ASN	0	0.065	-0.007	62.258	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1459	GLN	0	0.010	0.014	65.095	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1460	ARG	1	0.876	0.933	56.425	0.017	0.017	0.000	0.000	0.000	0.000
218	A	1461	VAL	0	0.013	0.007	61.187	0.000	0.000	0.000	0.000	0.000	0.000
219	A	1462	PHE	0	-0.048	-0.024	63.684	0.000	0.000	0.000	0.000	0.000	0.000
220	A	1463	ASP	-1	-0.890	-0.949	65.665	-0.013	-0.013	0.000	0.000	0.000	0.000
221	A	1464	TRP	0	-0.028	-0.008	60.325	0.000	0.000	0.000	0.000	0.000	0.000
222	A	1465	ILE	0	0.007	-0.003	64.322	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1466	GLU	-1	-0.889	-0.946	66.286	-0.012	-0.012	0.000	0.000	0.000	0.000
224	A	1467	ALA	0	-0.075	-0.030	65.670	0.000	0.000	0.000	0.000	0.000	0.000
225	A	1468	ASN	0	-0.101	-0.064	62.390	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1469	LEU	0	-0.054	-0.003	64.396	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1470	SER	0	0.016	-0.019	67.740	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1471	GLU	-1	-0.867	-0.951	71.082	-0.011	-0.011	0.000	0.000	0.000	0.000
229	A	1472	GLN	0	-0.013	-0.016	73.229	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1473	GLN	0	0.007	0.020	66.221	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1474	ILE	0	0.031	0.033	69.810	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	1475	VAL	0	0.001	0.008	71.105	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1476	SER	0	-0.057	-0.029	69.315	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1477	ASN	0	0.076	0.014	70.287	0.000	0.000	0.000	0.000	0.000	0.000
235	A	1478	THR	0	-0.043	-0.029	64.711	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	1479	LEU	0	0.027	0.046	65.399	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	1480	VAL	0	0.031	0.024	65.734	-0.001	-0.001	0.000	0.000	0.000	0.000
238	A	1481	ARG	1	0.884	0.940	64.482	0.017	0.017	0.000	0.000	0.000	0.000
239	A	1482	ALA	0	0.008	0.020	61.386	-0.001	-0.001	0.000	0.000	0.000	0.000
240	A	1483	LEU	0	0.016	-0.003	61.296	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	1484	MET	0	-0.009	0.016	62.477	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1485	THR	0	-0.026	-0.032	58.007	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	1486	ALA	0	-0.001	0.001	57.574	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	1487	VAL	0	0.009	-0.008	57.911	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	1488	CYS	0	-0.017	0.001	59.517	0.000	0.000	0.000	0.000	0.000	0.000
246	A	1489	TYR	0	-0.033	-0.036	50.013	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1490	SER	0	-0.091	-0.060	54.823	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	1491	ALA	0	-0.004	-0.001	55.717	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1492	ILE	0	-0.028	0.005	52.929	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1493	ILE	0	-0.035	-0.003	51.945	-0.001	-0.001	0.000	0.000	0.000	0.000
251	A	1494	PHE	0	-0.004	-0.026	48.192	0.000	0.000	0.000	0.000	0.000	0.000
252	A	1495	GLU	-1	-0.791	-0.848	47.995	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	1496	THR	0	-0.056	0.005	47.727	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1497	PRO	0	-0.017	-0.042	49.881	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1498	LEU	0	0.033	0.019	50.578	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1499	ARG	1	0.815	0.868	52.874	0.029	0.029	0.000	0.000	0.000	0.000
257	A	1500	VAL	0	0.024	0.015	56.093	0.000	0.000	0.000	0.000	0.000	0.000
258	A	1501	ASP	-1	-0.852	-0.930	56.703	-0.022	-0.022	0.000	0.000	0.000	0.000
259	A	1502	VAL	0	0.027	-0.013	58.733	0.001	0.001	0.000	0.000	0.000	0.000
260	A	1503	ALA	0	-0.008	0.007	60.218	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1504	VAL	0	-0.018	-0.001	57.243	0.001	0.001	0.000	0.000	0.000	0.000
262	A	1505	LEU	0	0.017	0.006	60.669	0.001	0.001	0.000	0.000	0.000	0.000
263	A	1506	LYS	1	0.829	0.902	63.529	0.017	0.017	0.000	0.000	0.000	0.000
264	A	1507	ALA	0	-0.056	-0.021	62.469	0.001	0.001	0.000	0.000	0.000	0.000
265	A	1508	ARG	1	0.828	0.900	58.711	0.019	0.019	0.000	0.000	0.000	0.000
266	A	1509	ALA	0	0.058	0.045	64.878	0.000	0.000	0.000	0.000	0.000	0.000
267	A	1510	LYS	1	0.875	0.911	68.196	0.014	0.014	0.000	0.000	0.000	0.000
268	A	1511	LEU	0	-0.050	-0.019	63.736	0.000	0.000	0.000	0.000	0.000	0.000
269	A	1512	LEU	0	0.045	0.012	64.736	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1513	GLN	0	0.054	0.022	68.353	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1514	LYS	1	0.788	0.916	70.882	0.013	0.013	0.000	0.000	0.000	0.000
272	A	1515	TYR	0	0.045	0.001	68.415	0.000	0.000	0.000	0.000	0.000	0.000
273	A	1516	LEU	0	-0.059	-0.014	68.377	0.000	0.000	0.000	0.000	0.000	0.000
274	A	1517	CYS	0	-0.030	-0.013	72.471	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1518	ASP	-1	-0.802	-0.887	75.862	-0.013	-0.013	0.000	0.000	0.000	0.000
276	A	1519	GLU	-1	-0.772	-0.871	76.029	-0.014	-0.014	0.000	0.000	0.000	0.000
277	A	1520	GLN	0	-0.017	-0.004	75.845	-0.001	-0.001	0.000	0.000	0.000	0.000
278	A	1521	LYS	1	0.826	0.888	72.693	0.013	0.013	0.000	0.000	0.000	0.000
279	A	1522	GLU	-1	-0.819	-0.910	71.538	-0.015	-0.015	0.000	0.000	0.000	0.000
280	A	1523	LEU	0	0.046	0.023	71.134	-0.001	-0.001	0.000	0.000	0.000	0.000
281	A	1524	GLN	0	-0.043	-0.018	69.092	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	1525	ALA	0	0.016	-0.010	67.384	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	1526	LEU	0	0.027	0.026	66.436	-0.001	-0.001	0.000	0.000	0.000	0.000
284	A	1527	TYR	0	-0.006	0.002	66.461	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	1528	ALA	0	-0.051	-0.018	63.441	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	1529	LEU	0	0.013	0.004	61.585	-0.001	-0.001	0.000	0.000	0.000	0.000
287	A	1530	GLN	0	0.047	0.025	61.720	-0.001	-0.001	0.000	0.000	0.000	0.000
288	A	1531	ALA	0	-0.007	-0.013	61.005	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	1532	LEU	0	-0.051	-0.014	56.000	-0.001	-0.001	0.000	0.000	0.000	0.000
290	A	1533	VAL	0	0.053	0.016	57.137	-0.001	-0.001	0.000	0.000	0.000	0.000
291	A	1534	VAL	0	-0.013	0.002	57.576	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	1535	THR	0	-0.104	-0.062	54.065	-0.001	-0.001	0.000	0.000	0.000	0.000
293	A	1536	LEU	0	-0.064	-0.024	52.772	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	1537	GLU	-1	-0.918	-0.970	50.203	-0.035	-0.035	0.000	0.000	0.000	0.000
295	A	1538	GLN	0	-0.053	-0.021	54.844	0.000	0.000	0.000	0.000	0.000	0.000
296	A	1539	PRO	0	0.031	0.037	54.788	0.000	0.000	0.000	0.000	0.000	0.000
297	A	1540	PRO	0	0.018	-0.014	56.017	0.001	0.001	0.000	0.000	0.000	0.000
298	A	1541	ASN	0	-0.037	-0.025	59.255	0.001	0.001	0.000	0.000	0.000	0.000
299	A	1542	LEU	0	0.095	0.062	56.486	0.000	0.000	0.000	0.000	0.000	0.000
300	A	1543	LEU	0	0.033	0.011	60.462	0.000	0.000	0.000	0.000	0.000	0.000
301	A	1544	ARG	1	0.898	0.952	63.168	0.021	0.021	0.000	0.000	0.000	0.000
302	A	1545	MET	0	-0.002	0.009	59.132	0.000	0.000	0.000	0.000	0.000	0.000
303	A	1546	PHE	0	0.005	0.001	58.572	0.000	0.000	0.000	0.000	0.000	0.000
304	A	1547	PHE	0	-0.011	-0.016	64.228	0.001	0.001	0.000	0.000	0.000	0.000
305	A	1548	ASP	-1	-0.846	-0.924	67.178	-0.018	-0.018	0.000	0.000	0.000	0.000
306	A	1549	ALA	0	0.021	0.021	65.283	0.000	0.000	0.000	0.000	0.000	0.000
307	A	1550	LEU	0	-0.023	-0.031	65.715	0.001	0.001	0.000	0.000	0.000	0.000
308	A	1551	TYR	0	-0.079	-0.052	68.751	0.001	0.001	0.000	0.000	0.000	0.000
309	A	1552	ASP	-1	-0.908	-0.954	69.879	-0.016	-0.016	0.000	0.000	0.000	0.000
310	A	1553	GLU	-1	-0.903	-0.937	67.706	-0.016	-0.016	0.000	0.000	0.000	0.000
311	A	1554	ASP	-1	-0.886	-0.933	71.105	-0.013	-0.013	0.000	0.000	0.000	0.000
312	A	1555	VAL	0	-0.087	-0.035	68.461	0.000	0.000	0.000	0.000	0.000	0.000
313	A	1556	VAL	0	-0.036	-0.009	70.029	0.000	0.000	0.000	0.000	0.000	0.000
314	A	1557	LYS	1	0.831	0.894	72.907	0.014	0.014	0.000	0.000	0.000	0.000
315	A	1558	GLU	-1	-0.854	-0.920	76.164	-0.014	-0.014	0.000	0.000	0.000	0.000
316	A	1559	ASP	-1	-0.902	-0.942	77.908	-0.013	-0.013	0.000	0.000	0.000	0.000
317	A	1560	ALA	0	0.024	0.016	74.525	0.000	0.000	0.000	0.000	0.000	0.000
318	A	1561	PHE	0	-0.006	-0.019	70.076	0.000	0.000	0.000	0.000	0.000	0.000
319	A	1562	TYR	0	-0.036	-0.011	74.833	0.000	0.000	0.000	0.000	0.000	0.000
320	A	1563	SER	0	-0.026	-0.047	77.031	0.000	0.000	0.000	0.000	0.000	0.000
321	A	1564	TRP	0	-0.109	-0.057	67.543	0.000	0.000	0.000	0.000	0.000	0.000
322	A	1565	GLU	-1	-0.953	-0.974	73.083	-0.017	-0.017	0.000	0.000	0.000	0.000
323	A	1566	SER	0	-0.124	-0.039	73.879	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)