FMO DATABASE

FMODB ID: LZJ19

Calculation Name: 3SWH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3SWH

Chain ID: A

ChEMBL ID:

UniProt ID: Q62768

Base Structure: X-ray

Registration Date: 2023-06-21

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	295
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4099662.756179
FMO2-HF: Nuclear repulsion	3979898.793137
FMO2-HF: Total energy	-119763.963043
FMO2-MP2: Total energy	-120109.264897

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:1156:ALA)

Summations of interaction energy for fragment #1(A:1156:ALA)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-7.992	-7.638	11.041	-4.967	-6.425	-0.003

Interaction energy analysis for fragmet #1(A:1156:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : -0.012

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	1158	PHE	0	0.015	-0.010	2.736	-6.343	-2.016	1.540	-2.389	-3.478	0.013
4	A	1159	GLU	-1	-0.865	-0.935	3.430	-3.183	-2.556	0.007	-0.163	-0.470	0.000
5	A	1160	PRO	0	0.040	0.007	4.919	0.053	0.205	-0.001	-0.019	-0.131	0.000
6	A	1161	PHE	0	-0.021	0.002	7.118	0.071	0.071	0.000	0.000	0.000	0.000
7	A	1162	VAL	0	0.038	0.028	7.554	-0.082	-0.082	0.000	0.000	0.000	0.000
8	A	1163	ILE	0	-0.005	-0.016	8.881	-0.051	-0.051	0.000	0.000	0.000	0.000
9	A	1164	GLN	0	-0.015	0.000	11.035	0.013	0.013	0.000	0.000	0.000	0.000
10	A	1165	TRP	0	0.024	0.008	11.151	0.049	0.049	0.000	0.000	0.000	0.000
11	A	1166	LEU	0	-0.062	-0.032	11.423	-0.018	-0.018	0.000	0.000	0.000	0.000
12	A	1167	ASP	-1	-0.815	-0.891	14.959	-0.132	-0.132	0.000	0.000	0.000	0.000
13	A	1168	GLU	-1	-0.930	-0.948	17.226	0.091	0.091	0.000	0.000	0.000	0.000
14	A	1169	ASN	0	-0.030	-0.021	17.687	-0.018	-0.018	0.000	0.000	0.000	0.000
15	A	1170	GLU	-1	-0.773	-0.835	19.148	-0.071	-0.071	0.000	0.000	0.000	0.000
16	A	1171	GLU	-1	-0.896	-0.944	21.121	-0.003	-0.003	0.000	0.000	0.000	0.000
17	A	1172	VAL	0	0.027	-0.008	22.152	0.003	0.003	0.000	0.000	0.000	0.000
18	A	1173	SER	0	-0.065	-0.052	21.857	0.000	0.000	0.000	0.000	0.000	0.000
19	A	1174	ARG	1	0.793	0.879	24.368	0.031	0.031	0.000	0.000	0.000	0.000
20	A	1175	ASP	-1	-0.878	-0.928	26.652	0.014	0.014	0.000	0.000	0.000	0.000
21	A	1176	PHE	0	-0.083	-0.045	27.484	0.001	0.001	0.000	0.000	0.000	0.000
22	A	1177	LEU	0	-0.013	-0.010	28.811	-0.001	-0.001	0.000	0.000	0.000	0.000
23	A	1178	HIS	0	0.016	-0.002	30.667	-0.004	-0.004	0.000	0.000	0.000	0.000
24	A	1179	GLY	0	0.009	0.016	32.624	-0.001	-0.001	0.000	0.000	0.000	0.000
25	A	1180	ALA	0	-0.048	-0.020	32.331	0.001	0.001	0.000	0.000	0.000	0.000
26	A	1181	LEU	0	0.028	-0.007	34.317	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	1182	GLU	-1	-0.818	-0.872	36.510	0.005	0.005	0.000	0.000	0.000	0.000
28	A	1183	ARG	1	0.806	0.871	33.729	-0.030	-0.030	0.000	0.000	0.000	0.000
29	A	1184	ASP	-1	-0.713	-0.826	38.393	0.010	0.010	0.000	0.000	0.000	0.000
30	A	1185	LYS	1	0.823	0.918	40.247	-0.003	-0.003	0.000	0.000	0.000	0.000
31	A	1186	LYS	1	0.782	0.878	42.285	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	1187	ASP	-1	-0.918	-0.949	43.286	0.015	0.015	0.000	0.000	0.000	0.000
33	A	1188	GLY	0	-0.034	-0.003	45.002	0.000	0.000	0.000	0.000	0.000	0.000
34	A	1189	PHE	0	-0.068	-0.031	39.600	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	1190	GLN	0	0.038	0.006	43.837	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	1191	GLN	0	-0.034	-0.043	43.203	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	1192	THR	0	-0.049	-0.047	40.023	0.002	0.002	0.000	0.000	0.000	0.000
38	A	1193	SER	0	-0.011	-0.018	42.601	0.001	0.001	0.000	0.000	0.000	0.000
39	A	1194	GLU	-1	-0.887	-0.921	45.306	0.006	0.006	0.000	0.000	0.000	0.000
40	A	1195	HIS	0	-0.048	-0.044	44.900	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	1196	ALA	0	-0.050	-0.009	40.332	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	1197	LEU	0	0.000	0.002	41.931	0.001	0.001	0.000	0.000	0.000	0.000
43	A	1198	PHE	0	0.052	0.027	36.993	-0.001	-0.001	0.000	0.000	0.000	0.000
44	A	1199	SER	0	0.028	0.017	39.656	0.001	0.001	0.000	0.000	0.000	0.000
45	A	1200	CYS	0	-0.016	-0.024	37.490	0.001	0.001	0.000	0.000	0.000	0.000
46	A	1201	SER	0	0.023	0.008	35.423	0.001	0.001	0.000	0.000	0.000	0.000
47	A	1202	VAL	0	-0.029	-0.013	33.243	0.000	0.000	0.000	0.000	0.000	0.000
48	A	1203	VAL	0	-0.042	-0.032	32.490	0.000	0.000	0.000	0.000	0.000	0.000
49	A	1204	ASP	-1	-0.824	-0.894	31.167	0.036	0.036	0.000	0.000	0.000	0.000
50	A	1205	VAL	0	0.027	0.009	28.236	0.004	0.004	0.000	0.000	0.000	0.000
51	A	1206	PHE	0	0.051	0.019	26.836	0.001	0.001	0.000	0.000	0.000	0.000
52	A	1207	SER	0	-0.006	0.017	26.298	0.007	0.007	0.000	0.000	0.000	0.000
53	A	1208	GLN	0	0.023	0.003	22.966	0.003	0.003	0.000	0.000	0.000	0.000
54	A	1209	LEU	0	0.040	0.029	22.803	0.010	0.010	0.000	0.000	0.000	0.000
55	A	1210	ASN	0	-0.036	-0.046	21.727	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	1211	GLN	0	-0.009	0.006	21.733	0.023	0.023	0.000	0.000	0.000	0.000
57	A	1212	SER	0	-0.016	-0.006	18.976	0.020	0.020	0.000	0.000	0.000	0.000
58	A	1213	PHE	0	0.028	0.008	16.922	0.026	0.026	0.000	0.000	0.000	0.000
59	A	1214	GLU	-1	-0.826	-0.908	17.023	0.135	0.135	0.000	0.000	0.000	0.000
60	A	1215	ILE	0	-0.059	-0.033	15.586	0.027	0.027	0.000	0.000	0.000	0.000
61	A	1216	ILE	0	0.011	0.007	12.080	0.057	0.057	0.000	0.000	0.000	0.000
62	A	1217	LYS	1	0.844	0.925	12.413	-0.059	-0.059	0.000	0.000	0.000	0.000
63	A	1218	LYS	1	0.859	0.915	13.540	-0.136	-0.136	0.000	0.000	0.000	0.000
64	A	1219	LEU	0	-0.075	0.008	8.816	0.081	0.081	0.000	0.000	0.000	0.000
65	A	1220	GLU	-1	-0.936	-0.977	10.127	0.316	0.316	0.000	0.000	0.000	0.000
66	A	1221	CYS	0	-0.063	-0.041	5.681	0.378	0.378	0.000	0.000	0.000	0.000
67	A	1222	PRO	0	-0.026	-0.003	5.500	-0.189	-0.189	0.000	0.000	0.000	0.000
68	A	1223	ASP	-1	-0.793	-0.908	4.696	-1.910	-1.825	-0.001	-0.006	-0.077	0.000
69	A	1224	PRO	0	0.025	0.008	6.554	0.013	0.013	0.000	0.000	0.000	0.000
70	A	1225	GLN	0	-0.021	-0.019	7.696	0.167	0.167	0.000	0.000	0.000	0.000
71	A	1226	ILE	0	0.014	0.016	1.784	1.477	-3.360	9.496	-2.390	-2.269	-0.016
72	A	1227	VAL	0	-0.020	-0.008	6.002	0.284	0.284	0.000	0.000	0.000	0.000
73	A	1228	GLY	0	0.013	0.004	9.058	0.080	0.080	0.000	0.000	0.000	0.000
74	A	1229	HIS	0	0.034	0.020	8.265	0.181	0.181	0.000	0.000	0.000	0.000
75	A	1230	TYR	0	0.030	0.006	5.908	0.055	0.055	0.000	0.000	0.000	0.000
76	A	1231	MET	0	0.007	0.010	10.801	0.056	0.056	0.000	0.000	0.000	0.000
77	A	1232	ARG	1	0.814	0.902	11.291	0.553	0.553	0.000	0.000	0.000	0.000
78	A	1233	ARG	1	0.767	0.863	13.142	0.137	0.137	0.000	0.000	0.000	0.000
79	A	1234	PHE	0	0.014	-0.009	14.710	0.033	0.033	0.000	0.000	0.000	0.000
80	A	1235	ALA	0	0.010	0.007	16.622	0.016	0.016	0.000	0.000	0.000	0.000
81	A	1236	LYS	1	0.939	0.967	17.989	0.177	0.177	0.000	0.000	0.000	0.000
82	A	1237	THR	0	0.043	0.032	18.842	0.003	0.003	0.000	0.000	0.000	0.000
83	A	1238	ILE	0	0.008	0.002	20.679	0.008	0.008	0.000	0.000	0.000	0.000
84	A	1239	SER	0	0.014	-0.016	22.955	0.004	0.004	0.000	0.000	0.000	0.000
85	A	1240	ASN	0	-0.062	-0.044	23.352	0.003	0.003	0.000	0.000	0.000	0.000
86	A	1241	VAL	0	0.011	0.023	24.565	0.006	0.006	0.000	0.000	0.000	0.000
87	A	1242	LEU	0	0.023	0.006	26.752	0.003	0.003	0.000	0.000	0.000	0.000
88	A	1243	LEU	0	0.011	0.013	28.390	0.002	0.002	0.000	0.000	0.000	0.000
89	A	1244	GLN	0	0.009	0.020	29.636	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	1245	TYR	0	-0.022	-0.037	31.039	0.003	0.003	0.000	0.000	0.000	0.000
91	A	1246	ALA	0	-0.026	-0.026	32.659	0.001	0.001	0.000	0.000	0.000	0.000
92	A	1247	ASP	-1	-0.827	-0.893	34.061	-0.026	-0.026	0.000	0.000	0.000	0.000
93	A	1248	ILE	0	-0.017	-0.012	33.901	0.001	0.001	0.000	0.000	0.000	0.000
94	A	1249	VAL	0	0.012	0.004	37.110	0.001	0.001	0.000	0.000	0.000	0.000
95	A	1250	SER	0	-0.022	-0.033	38.160	0.000	0.000	0.000	0.000	0.000	0.000
96	A	1251	LYS	1	0.766	0.891	37.951	0.025	0.025	0.000	0.000	0.000	0.000
97	A	1252	ASP	-1	-0.817	-0.901	41.910	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	1253	PHE	0	0.026	0.038	43.171	0.001	0.001	0.000	0.000	0.000	0.000
99	A	1254	ALA	0	0.032	0.008	44.979	0.001	0.001	0.000	0.000	0.000	0.000
100	A	1255	SER	0	-0.101	-0.063	47.011	0.001	0.001	0.000	0.000	0.000	0.000
101	A	1256	TYR	0	-0.010	-0.034	43.579	0.002	0.002	0.000	0.000	0.000	0.000
102	A	1257	CYS	0	-0.068	-0.014	48.499	0.001	0.001	0.000	0.000	0.000	0.000
103	A	1258	SER	0	0.034	0.025	51.154	0.000	0.000	0.000	0.000	0.000	0.000
104	A	1259	LYS	1	0.853	0.935	54.119	0.008	0.008	0.000	0.000	0.000	0.000
105	A	1260	GLU	-1	-0.970	-0.995	55.746	0.001	0.001	0.000	0.000	0.000	0.000
106	A	1261	LYS	1	0.893	0.919	51.928	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	1262	GLU	-1	-0.789	-0.907	51.499	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	1263	LYN	0	-0.013	0.028	47.023	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	1264	VAL	0	0.060	0.025	45.114	-0.001	-0.001	0.000	0.000	0.000	0.000
110	A	1265	PRO	0	0.045	0.027	45.289	0.000	0.000	0.000	0.000	0.000	0.000
111	A	1266	CYS	0	0.001	0.003	44.943	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1267	ILE	0	0.028	0.020	41.944	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	1268	LEU	0	0.003	0.011	40.638	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	1269	MET	0	-0.058	-0.005	40.054	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	1270	ASN	0	-0.015	-0.044	39.954	-0.004	-0.004	0.000	0.000	0.000	0.000
116	A	1271	ASN	0	0.022	0.002	36.991	0.000	0.000	0.000	0.000	0.000	0.000
117	A	1272	THR	0	-0.012	0.004	35.677	0.000	0.000	0.000	0.000	0.000	0.000
118	A	1273	GLN	0	0.023	0.016	35.143	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	1274	GLN	0	0.025	0.002	34.208	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	1275	LEU	0	-0.025	-0.022	30.953	0.001	0.001	0.000	0.000	0.000	0.000
121	A	1276	ARG	1	0.865	0.936	30.843	0.030	0.030	0.000	0.000	0.000	0.000
122	A	1277	VAL	0	-0.045	0.000	31.273	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	1278	GLN	0	0.067	0.026	29.008	0.000	0.000	0.000	0.000	0.000	0.000
124	A	1279	LEU	0	0.054	0.033	25.277	0.001	0.001	0.000	0.000	0.000	0.000
125	A	1280	GLU	-1	-0.892	-0.927	26.100	-0.042	-0.042	0.000	0.000	0.000	0.000
126	A	1281	LYS	1	0.925	0.960	26.990	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	1282	MET	0	-0.072	-0.038	21.714	0.004	0.004	0.000	0.000	0.000	0.000
128	A	1283	PHE	0	-0.114	-0.046	22.180	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	1284	GLU	-1	-0.918	-0.965	22.698	-0.031	-0.031	0.000	0.000	0.000	0.000
130	A	1285	ALA	0	-0.052	-0.015	21.140	0.001	0.001	0.000	0.000	0.000	0.000
131	A	1286	MET	0	-0.039	-0.024	17.550	0.003	0.003	0.000	0.000	0.000	0.000
132	A	1287	GLY	0	0.036	0.024	17.557	-0.023	-0.023	0.000	0.000	0.000	0.000
133	A	1288	GLY	0	0.026	0.007	19.730	-0.006	-0.006	0.000	0.000	0.000	0.000
134	A	1289	LYS	1	0.721	0.845	22.165	0.075	0.075	0.000	0.000	0.000	0.000
135	A	1290	GLU	-1	-0.810	-0.894	18.406	-0.099	-0.099	0.000	0.000	0.000	0.000
136	A	1291	LEU	0	-0.059	-0.001	16.501	-0.028	-0.028	0.000	0.000	0.000	0.000
137	A	1292	ASP	-1	-0.732	-0.862	14.392	-0.354	-0.354	0.000	0.000	0.000	0.000
138	A	1293	ALA	0	0.022	0.006	16.579	0.030	0.030	0.000	0.000	0.000	0.000
139	A	1294	GLU	-1	-0.915	-0.960	17.126	-0.269	-0.269	0.000	0.000	0.000	0.000
140	A	1295	ALA	0	-0.011	-0.001	16.345	0.027	0.027	0.000	0.000	0.000	0.000
141	A	1296	SER	0	0.015	-0.005	18.428	0.027	0.027	0.000	0.000	0.000	0.000
142	A	1297	GLY	0	-0.008	0.019	21.498	0.017	0.017	0.000	0.000	0.000	0.000
143	A	1298	THR	0	-0.053	-0.044	21.103	0.014	0.014	0.000	0.000	0.000	0.000
144	A	1299	LEU	0	0.032	0.017	20.647	0.013	0.013	0.000	0.000	0.000	0.000
145	A	1300	LYS	1	0.907	0.944	24.374	0.103	0.103	0.000	0.000	0.000	0.000
146	A	1301	GLU	-1	-0.852	-0.907	26.659	-0.069	-0.069	0.000	0.000	0.000	0.000
147	A	1302	LEU	0	-0.005	0.008	25.653	0.006	0.006	0.000	0.000	0.000	0.000
148	A	1303	GLN	0	-0.003	-0.036	28.472	0.008	0.008	0.000	0.000	0.000	0.000
149	A	1304	VAL	0	-0.028	-0.004	30.856	0.006	0.006	0.000	0.000	0.000	0.000
150	A	1305	LYS	1	0.900	0.932	29.502	0.075	0.075	0.000	0.000	0.000	0.000
151	A	1306	LEU	0	0.001	0.009	30.233	0.004	0.004	0.000	0.000	0.000	0.000
152	A	1307	ASN	0	-0.072	-0.017	34.069	0.006	0.006	0.000	0.000	0.000	0.000
153	A	1308	ASN	0	0.024	0.006	36.513	0.003	0.003	0.000	0.000	0.000	0.000
154	A	1309	VAL	0	0.080	0.049	35.664	0.002	0.002	0.000	0.000	0.000	0.000
155	A	1310	LEU	0	-0.040	-0.015	38.356	0.003	0.003	0.000	0.000	0.000	0.000
156	A	1311	ASP	-1	-0.827	-0.910	40.164	-0.027	-0.027	0.000	0.000	0.000	0.000
157	A	1312	GLU	-1	-0.932	-0.951	40.165	-0.031	-0.031	0.000	0.000	0.000	0.000
158	A	1313	LEU	0	-0.009	-0.004	39.912	0.002	0.002	0.000	0.000	0.000	0.000
159	A	1314	SER	0	0.005	-0.018	44.008	0.001	0.001	0.000	0.000	0.000	0.000
160	A	1315	HIS	0	-0.048	-0.019	46.144	0.001	0.001	0.000	0.000	0.000	0.000
161	A	1316	VAL	0	0.002	0.008	46.300	0.001	0.001	0.000	0.000	0.000	0.000
162	A	1317	PHE	0	0.027	0.005	47.662	0.001	0.001	0.000	0.000	0.000	0.000
163	A	1318	ALA	0	-0.021	0.004	49.369	0.001	0.001	0.000	0.000	0.000	0.000
164	A	1319	THR	0	0.029	0.005	51.230	0.001	0.001	0.000	0.000	0.000	0.000
165	A	1320	SER	0	-0.088	-0.039	51.881	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1321	PHE	0	-0.038	-0.047	52.848	0.001	0.001	0.000	0.000	0.000	0.000
167	A	1322	GLN	0	-0.011	-0.004	56.407	0.000	0.000	0.000	0.000	0.000	0.000
168	A	1323	PRO	0	0.023	0.006	57.772	0.000	0.000	0.000	0.000	0.000	0.000
169	A	1324	HIS	0	0.050	0.035	60.267	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1325	ILE	0	0.019	-0.002	58.083	0.000	0.000	0.000	0.000	0.000	0.000
171	A	1326	GLU	-1	-0.826	-0.922	61.763	-0.012	-0.012	0.000	0.000	0.000	0.000
172	A	1327	GLU	-1	-0.913	-0.943	64.056	-0.006	-0.006	0.000	0.000	0.000	0.000
173	A	1328	CYS	0	-0.010	0.002	64.901	0.000	0.000	0.000	0.000	0.000	0.000
174	A	1329	VAL	0	0.034	-0.018	64.191	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1330	ARG	1	0.823	0.895	67.235	0.009	0.009	0.000	0.000	0.000	0.000
176	A	1331	GLN	0	-0.018	-0.014	69.865	0.000	0.000	0.000	0.000	0.000	0.000
177	A	1332	MET	0	-0.071	-0.012	67.678	0.000	0.000	0.000	0.000	0.000	0.000
178	A	1333	GLY	0	0.013	0.003	71.361	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1334	ASP	-1	-0.909	-0.940	73.123	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	1335	ILE	0	0.000	0.016	73.769	0.000	0.000	0.000	0.000	0.000	0.000
181	A	1336	LEU	0	-0.023	-0.016	73.246	0.000	0.000	0.000	0.000	0.000	0.000
182	A	1337	SER	0	-0.057	-0.043	76.353	0.000	0.000	0.000	0.000	0.000	0.000
183	A	1338	GLN	0	-0.067	-0.036	78.857	0.000	0.000	0.000	0.000	0.000	0.000
184	A	1339	VAL	0	-0.024	0.008	78.760	0.000	0.000	0.000	0.000	0.000	0.000
185	A	1340	LYS	1	0.925	0.965	81.701	0.006	0.006	0.000	0.000	0.000	0.000
186	A	1352	SER	0	-0.004	-0.001	81.613	0.000	0.000	0.000	0.000	0.000	0.000
187	A	1353	VAL	0	0.021	-0.003	76.631	0.000	0.000	0.000	0.000	0.000	0.000
188	A	1354	ALA	0	0.025	0.000	75.603	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1355	GLN	0	-0.005	0.008	75.442	0.000	0.000	0.000	0.000	0.000	0.000
190	A	1356	ASP	-1	-0.893	-0.955	76.434	-0.006	-0.006	0.000	0.000	0.000	0.000
191	A	1357	ALA	0	-0.022	-0.019	72.188	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1358	ASP	-1	-0.857	-0.931	72.083	-0.005	-0.005	0.000	0.000	0.000	0.000
193	A	1359	ASN	0	-0.061	-0.041	72.625	0.000	0.000	0.000	0.000	0.000	0.000
194	A	1360	VAL	0	-0.034	-0.020	71.268	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1361	LEU	0	-0.011	-0.002	66.897	0.000	0.000	0.000	0.000	0.000	0.000
196	A	1362	GLN	0	0.034	0.026	68.404	0.000	0.000	0.000	0.000	0.000	0.000
197	A	1363	PRO	0	-0.029	-0.020	68.881	0.000	0.000	0.000	0.000	0.000	0.000
198	A	1364	ILE	0	-0.004	-0.005	62.679	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1365	MET	0	-0.002	0.003	63.862	0.000	0.000	0.000	0.000	0.000	0.000
200	A	1366	ASP	-1	-0.866	-0.925	62.820	-0.004	-0.004	0.000	0.000	0.000	0.000
201	A	1367	LEU	0	-0.004	0.005	57.418	0.000	0.000	0.000	0.000	0.000	0.000
202	A	1368	LEU	0	-0.061	-0.058	59.778	0.000	0.000	0.000	0.000	0.000	0.000
203	A	1369	ASP	-1	-0.878	-0.932	60.175	-0.003	-0.003	0.000	0.000	0.000	0.000
204	A	1370	SER	0	0.037	0.025	59.847	0.000	0.000	0.000	0.000	0.000	0.000
205	A	1371	ASN	0	0.004	0.001	55.979	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1372	LEU	0	-0.030	-0.002	55.093	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1373	THR	0	-0.005	-0.016	54.766	0.000	0.000	0.000	0.000	0.000	0.000
208	A	1374	LEU	0	-0.072	-0.033	52.849	0.001	0.001	0.000	0.000	0.000	0.000
209	A	1375	PHE	0	0.009	-0.035	50.679	0.000	0.000	0.000	0.000	0.000	0.000
210	A	1376	ALA	0	-0.044	-0.011	50.076	0.000	0.000	0.000	0.000	0.000	0.000
211	A	1377	LYS	1	0.916	0.961	50.482	-0.002	-0.002	0.000	0.000	0.000	0.000
212	A	1378	ILE	0	0.010	0.007	47.994	0.001	0.001	0.000	0.000	0.000	0.000
213	A	1379	CYS	0	-0.048	0.019	45.961	0.000	0.000	0.000	0.000	0.000	0.000
214	A	1380	GLU	-1	-0.797	-0.886	40.488	-0.006	-0.006	0.000	0.000	0.000	0.000
215	A	1381	LYS	1	0.977	0.969	43.379	0.007	0.007	0.000	0.000	0.000	0.000
216	A	1382	THR	0	-0.080	-0.054	39.841	-0.002	-0.002	0.000	0.000	0.000	0.000
217	A	1383	VAL	0	0.032	0.016	41.971	-0.002	-0.002	0.000	0.000	0.000	0.000
218	A	1384	LEU	0	0.048	0.035	44.343	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	1385	LYS	1	0.950	0.971	44.276	0.020	0.020	0.000	0.000	0.000	0.000
220	A	1386	ARG	1	0.767	0.868	39.233	0.026	0.026	0.000	0.000	0.000	0.000
221	A	1387	VAL	0	0.086	0.041	46.709	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	1388	LEU	0	0.000	0.018	49.112	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1389	LYS	1	0.862	0.923	47.137	0.022	0.022	0.000	0.000	0.000	0.000
224	A	1390	GLU	-1	-0.831	-0.905	48.803	-0.020	-0.020	0.000	0.000	0.000	0.000
225	A	1391	LEU	0	0.030	0.015	51.700	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1392	TRP	0	-0.025	-0.024	54.645	0.001	0.001	0.000	0.000	0.000	0.000
227	A	1393	LYS	1	0.845	0.922	53.072	0.019	0.019	0.000	0.000	0.000	0.000
228	A	1394	LEU	0	0.030	0.013	54.262	0.000	0.000	0.000	0.000	0.000	0.000
229	A	1395	VAL	0	-0.005	0.008	57.629	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1396	MET	0	-0.013	-0.003	59.316	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1397	ASN	0	0.010	-0.014	57.908	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1398	THR	0	-0.001	0.001	60.835	0.000	0.000	0.000	0.000	0.000	0.000
233	A	1399	MET	0	0.008	0.019	63.193	0.001	0.001	0.000	0.000	0.000	0.000
234	A	1400	GLU	-1	-0.870	-0.920	63.508	-0.015	-0.015	0.000	0.000	0.000	0.000
235	A	1401	ARG	1	0.833	0.903	61.424	0.014	0.014	0.000	0.000	0.000	0.000
236	A	1402	THR	0	0.013	0.012	66.226	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1403	ILE	0	-0.056	-0.035	68.648	0.001	0.001	0.000	0.000	0.000	0.000
238	A	1404	VAL	0	-0.048	-0.012	68.994	0.000	0.000	0.000	0.000	0.000	0.000
239	A	1405	LEU	0	-0.013	0.007	65.798	0.000	0.000	0.000	0.000	0.000	0.000
240	A	1406	PRO	0	0.031	0.022	70.381	0.000	0.000	0.000	0.000	0.000	0.000
241	A	1407	PRO	0	0.065	0.031	71.471	0.000	0.000	0.000	0.000	0.000	0.000
242	A	1408	GLU	-1	-0.927	-0.962	71.641	-0.012	-0.012	0.000	0.000	0.000	0.000
243	A	1409	PHE	0	-0.135	-0.083	68.232	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	1453	SER	0	-0.011	-0.022	67.025	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1454	LYS	1	0.920	0.961	62.684	0.015	0.015	0.000	0.000	0.000	0.000
246	A	1455	LEU	0	-0.022	-0.009	63.911	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1456	LYS	1	0.857	0.965	67.965	0.011	0.011	0.000	0.000	0.000	0.000
248	A	1457	ASP	-1	-0.840	-0.863	71.187	-0.010	-0.010	0.000	0.000	0.000	0.000
249	A	1458	HIS	0	-0.048	-0.052	73.452	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1469	PRO	0	0.094	0.028	77.178	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1470	LYS	1	0.934	0.961	78.727	0.007	0.007	0.000	0.000	0.000	0.000
252	A	1471	GLN	0	-0.019	-0.026	77.309	0.000	0.000	0.000	0.000	0.000	0.000
253	A	1472	CYS	0	0.009	0.026	73.877	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1473	ALA	0	0.052	0.014	73.683	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1474	VAL	0	0.031	0.038	73.763	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1475	VAL	0	0.034	0.005	69.279	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1476	GLU	-1	-0.798	-0.869	69.408	-0.012	-0.012	0.000	0.000	0.000	0.000
258	A	1477	LEU	0	-0.043	-0.011	69.605	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1478	ALA	0	0.030	0.014	68.948	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1479	LEU	0	0.012	0.008	64.239	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1480	ASP	-1	-0.869	-0.931	64.610	-0.010	-0.010	0.000	0.000	0.000	0.000
262	A	1481	THR	0	0.026	0.005	64.897	0.000	0.000	0.000	0.000	0.000	0.000
263	A	1482	ILE	0	0.020	0.009	61.494	0.000	0.000	0.000	0.000	0.000	0.000
264	A	1483	LYS	1	0.778	0.877	60.554	0.011	0.011	0.000	0.000	0.000	0.000
265	A	1484	GLN	0	-0.026	-0.014	60.046	0.000	0.000	0.000	0.000	0.000	0.000
266	A	1485	TYR	0	-0.004	0.002	60.333	0.000	0.000	0.000	0.000	0.000	0.000
267	A	1486	PHE	0	-0.004	-0.001	55.387	0.000	0.000	0.000	0.000	0.000	0.000
268	A	1487	HIS	0	-0.009	-0.006	55.570	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	1488	ALA	0	0.046	0.035	55.324	0.000	0.000	0.000	0.000	0.000	0.000
270	A	1489	GLY	0	0.036	0.012	56.080	0.000	0.000	0.000	0.000	0.000	0.000
271	A	1490	GLY	0	-0.097	-0.041	54.857	0.000	0.000	0.000	0.000	0.000	0.000
272	A	1491	VAL	0	-0.055	-0.032	51.318	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	1492	GLY	0	0.019	0.014	51.033	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	1493	LEU	0	-0.080	-0.025	50.879	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	1494	LYS	1	0.976	0.975	49.805	0.017	0.017	0.000	0.000	0.000	0.000
276	A	1495	LYS	1	0.973	0.972	54.289	0.009	0.009	0.000	0.000	0.000	0.000
277	A	1496	THR	0	-0.009	-0.004	54.249	0.000	0.000	0.000	0.000	0.000	0.000
278	A	1497	PHE	0	-0.045	-0.023	51.139	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	1498	LEU	0	0.035	0.018	54.370	-0.001	-0.001	0.000	0.000	0.000	0.000
280	A	1499	GLU	-1	-0.828	-0.917	57.269	-0.013	-0.013	0.000	0.000	0.000	0.000
281	A	1500	LYS	1	0.866	0.935	55.252	0.020	0.020	0.000	0.000	0.000	0.000
282	A	1501	SER	0	0.011	0.033	55.678	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	1502	PRO	0	0.044	0.012	54.832	0.001	0.001	0.000	0.000	0.000	0.000
284	A	1503	ASP	-1	-0.755	-0.863	55.985	-0.018	-0.018	0.000	0.000	0.000	0.000
285	A	1504	LEU	0	0.035	0.035	59.103	0.001	0.001	0.000	0.000	0.000	0.000
286	A	1505	GLN	0	-0.066	-0.040	59.958	0.000	0.000	0.000	0.000	0.000	0.000
287	A	1506	SER	0	-0.068	-0.062	61.285	0.000	0.000	0.000	0.000	0.000	0.000
288	A	1507	LEU	0	0.057	0.039	63.101	0.000	0.000	0.000	0.000	0.000	0.000
289	A	1508	ARG	1	0.773	0.838	65.127	0.013	0.013	0.000	0.000	0.000	0.000
290	A	1509	TYR	0	-0.017	0.012	66.142	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1510	ALA	0	0.074	0.063	67.233	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1511	LEU	0	0.006	-0.035	68.640	0.000	0.000	0.000	0.000	0.000	0.000
293	A	1512	SER	0	-0.150	-0.076	70.737	0.000	0.000	0.000	0.000	0.000	0.000
294	A	1513	LEU	0	-0.048	-0.026	70.074	0.000	0.000	0.000	0.000	0.000	0.000
295	A	1514	TYR	0	-0.030	-0.005	70.977	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:1156:ALA)