FMO DATABASE

FMODB ID: R9Z78

Calculation Name: 5VJC-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5VJC

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VEZ3

Base Structure: X-ray

Registration Date: 2023-09-20

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	262
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3628711.718826
FMO2-HF: Nuclear repulsion	3521837.438168
FMO2-HF: Total energy	-106874.280658
FMO2-MP2: Total energy	-107183.105449

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:1145:SER)

Summations of interaction energy for fragment #1(A:1145: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.
-0.175	2.562	0.401	-1.264	-1.874	0.003

Interaction energy analysis for fragmet #1(A:1145:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.018 / q_NPA : -0.026

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	1147	LEU	0	0.047	0.015	3.830	2.622	3.557	-0.002	-0.420	-0.514	0.002
4	A	1148	LEU	0	0.028	0.017	6.253	0.458	0.458	0.000	0.000	0.000	0.000
5	A	1149	CYS	0	-0.008	0.006	6.620	-0.253	-0.253	0.000	0.000	0.000	0.000
6	A	1150	ALA	0	0.042	0.014	8.098	-0.138	-0.138	0.000	0.000	0.000	0.000
7	A	1151	ASN	0	0.020	0.006	10.311	-0.096	-0.096	0.000	0.000	0.000	0.000
8	A	1152	SER	0	0.044	0.007	13.124	-0.021	-0.021	0.000	0.000	0.000	0.000
9	A	1153	ALA	0	-0.001	-0.005	14.106	-0.031	-0.031	0.000	0.000	0.000	0.000
10	A	1154	LYS	1	0.841	0.930	15.975	-0.171	-0.171	0.000	0.000	0.000	0.000
11	A	1155	ASN	0	0.010	0.004	18.109	-0.020	-0.020	0.000	0.000	0.000	0.000
12	A	1156	GLN	0	-0.032	-0.017	18.909	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	1157	ARG	1	0.837	0.888	14.073	-0.275	-0.275	0.000	0.000	0.000	0.000
14	A	1158	LEU	0	0.006	0.005	20.334	-0.013	-0.013	0.000	0.000	0.000	0.000
15	A	1159	LEU	0	-0.028	-0.017	23.463	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	1160	ASP	-1	-0.876	-0.941	21.092	0.095	0.095	0.000	0.000	0.000	0.000
17	A	1161	GLU	-1	-0.855	-0.920	24.346	0.082	0.082	0.000	0.000	0.000	0.000
18	A	1162	GLN	0	-0.004	0.009	25.950	-0.004	-0.004	0.000	0.000	0.000	0.000
19	A	1163	LYS	1	0.854	0.920	27.503	-0.060	-0.060	0.000	0.000	0.000	0.000
20	A	1164	MET	0	-0.027	-0.007	28.983	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	1165	LYS	1	0.923	0.963	25.425	-0.065	-0.065	0.000	0.000	0.000	0.000
22	A	1166	VAL	0	0.001	0.013	21.640	0.002	0.002	0.000	0.000	0.000	0.000
23	A	1167	LEU	0	0.010	0.009	24.971	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	1168	LYS	1	0.999	0.999	25.306	-0.051	-0.051	0.000	0.000	0.000	0.000
25	A	1169	TRP	0	-0.012	-0.013	20.998	-0.001	-0.001	0.000	0.000	0.000	0.000
26	A	1170	THR	0	-0.036	-0.031	26.021	-0.002	-0.002	0.000	0.000	0.000	0.000
27	A	1171	PHE	0	-0.006	-0.004	25.346	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	1172	VAL	0	-0.012	0.006	30.800	0.000	0.000	0.000	0.000	0.000	0.000
29	A	1173	THR	0	-0.029	-0.034	30.211	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	1174	PRO	0	-0.006	0.033	25.347	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	1175	ARG	1	0.964	0.968	27.386	-0.047	-0.047	0.000	0.000	0.000	0.000
32	A	1176	GLU	-1	-0.871	-0.944	23.077	0.052	0.052	0.000	0.000	0.000	0.000
33	A	1177	GLU	-1	-0.860	-0.928	23.045	0.057	0.057	0.000	0.000	0.000	0.000
34	A	1178	PHE	0	-0.057	-0.032	23.078	0.006	0.006	0.000	0.000	0.000	0.000
35	A	1179	THR	0	-0.020	-0.015	18.972	0.015	0.015	0.000	0.000	0.000	0.000
36	A	1180	GLU	-1	-0.870	-0.941	18.470	0.082	0.082	0.000	0.000	0.000	0.000
37	A	1181	LEU	0	0.000	0.018	18.225	0.009	0.009	0.000	0.000	0.000	0.000
38	A	1182	LEU	0	-0.036	-0.017	15.979	0.016	0.016	0.000	0.000	0.000	0.000
39	A	1183	ARG	1	0.998	0.992	12.162	-0.022	-0.022	0.000	0.000	0.000	0.000
40	A	1184	ASP	-1	-0.866	-0.927	13.309	0.116	0.116	0.000	0.000	0.000	0.000
41	A	1185	GLN	0	-0.052	-0.048	14.026	0.031	0.031	0.000	0.000	0.000	0.000
42	A	1186	MET	0	-0.013	-0.011	10.694	0.054	0.054	0.000	0.000	0.000	0.000
43	A	1187	MET	0	-0.059	-0.022	9.527	0.103	0.103	0.000	0.000	0.000	0.000
44	A	1188	THR	0	-0.029	-0.008	9.575	0.062	0.062	0.000	0.000	0.000	0.000
45	A	1189	ALA	0	-0.060	-0.016	10.975	0.004	0.004	0.000	0.000	0.000	0.000
46	A	1190	ASN	0	-0.053	-0.034	6.195	-0.011	-0.011	0.000	0.000	0.000	0.000
47	A	1191	VAL	0	-0.002	0.017	5.635	0.894	0.894	0.000	0.000	0.000	0.000
48	A	1192	ASN	0	0.011	0.013	2.744	-3.145	-1.487	0.403	-0.821	-1.239	0.001
49	A	1193	LYS	1	1.004	0.971	3.900	-0.408	-0.264	0.000	-0.023	-0.121	0.000
50	A	1194	ALA	0	0.000	0.008	5.529	0.043	0.043	0.000	0.000	0.000	0.000
51	A	1195	LEU	0	0.001	0.003	6.866	-0.012	-0.012	0.000	0.000	0.000	0.000
52	A	1196	ILE	0	0.047	0.010	8.229	-0.101	-0.101	0.000	0.000	0.000	0.000
53	A	1197	ALA	0	-0.064	-0.030	9.827	-0.036	-0.036	0.000	0.000	0.000	0.000
54	A	1198	ASN	0	-0.021	-0.017	11.024	-0.045	-0.045	0.000	0.000	0.000	0.000
55	A	1199	MET	0	-0.023	0.000	11.867	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	1200	PHE	0	0.007	-0.011	13.499	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	1201	HIS	0	0.046	0.046	16.404	-0.015	-0.015	0.000	0.000	0.000	0.000
58	A	1202	ASP	-1	-0.825	-0.908	17.961	0.065	0.065	0.000	0.000	0.000	0.000
59	A	1203	ASP	-1	-0.919	-0.937	20.761	0.066	0.066	0.000	0.000	0.000	0.000
60	A	1204	PHE	0	0.055	0.005	20.435	0.008	0.008	0.000	0.000	0.000	0.000
61	A	1205	ARG	1	0.864	0.913	20.933	-0.055	-0.055	0.000	0.000	0.000	0.000
62	A	1206	TYR	0	-0.022	-0.011	15.557	0.006	0.006	0.000	0.000	0.000	0.000
63	A	1207	HIS	0	0.021	0.014	16.040	0.022	0.022	0.000	0.000	0.000	0.000
64	A	1208	LEU	0	-0.020	-0.010	17.839	0.008	0.008	0.000	0.000	0.000	0.000
65	A	1209	LYS	1	0.981	1.008	12.043	-0.197	-0.197	0.000	0.000	0.000	0.000
66	A	1210	VAL	0	-0.024	-0.005	12.738	0.015	0.015	0.000	0.000	0.000	0.000
67	A	1211	ILE	0	-0.033	-0.020	14.070	0.014	0.014	0.000	0.000	0.000	0.000
68	A	1212	GLU	-1	-0.956	-0.972	16.186	0.109	0.109	0.000	0.000	0.000	0.000
69	A	1213	GLN	0	0.024	0.002	10.117	0.008	0.008	0.000	0.000	0.000	0.000
70	A	1214	LEU	0	-0.047	-0.028	11.589	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	1215	SER	0	-0.055	-0.050	13.680	-0.028	-0.028	0.000	0.000	0.000	0.000
72	A	1216	GLU	-1	-0.923	-0.968	13.373	0.079	0.079	0.000	0.000	0.000	0.000
73	A	1217	ASP	-1	-0.996	-1.001	9.429	-0.038	-0.038	0.000	0.000	0.000	0.000
74	A	1218	LEU	0	-0.045	-0.013	12.065	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	1219	ALA	0	-0.012	-0.010	15.070	-0.008	-0.008	0.000	0.000	0.000	0.000
76	A	1220	GLY	0	0.001	0.006	12.750	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	1221	ASN	0	-0.012	-0.011	8.538	0.025	0.025	0.000	0.000	0.000	0.000
78	A	1222	SER	0	0.104	0.054	12.420	0.060	0.060	0.000	0.000	0.000	0.000
79	A	1223	LYS	1	0.992	0.999	13.831	-0.061	-0.061	0.000	0.000	0.000	0.000
80	A	1224	ALA	0	0.054	0.018	10.231	0.040	0.040	0.000	0.000	0.000	0.000
81	A	1225	LEU	0	0.044	0.040	12.202	0.065	0.065	0.000	0.000	0.000	0.000
82	A	1226	VAL	0	0.051	0.020	14.460	0.019	0.019	0.000	0.000	0.000	0.000
83	A	1227	CYS	0	-0.142	-0.062	13.473	-0.011	-0.011	0.000	0.000	0.000	0.000
84	A	1228	ASN	0	-0.064	-0.053	10.973	0.062	0.062	0.000	0.000	0.000	0.000
85	A	1229	LEU	0	0.039	0.040	14.275	-0.001	-0.001	0.000	0.000	0.000	0.000
86	A	1230	ASP	-1	-0.744	-0.840	17.466	0.200	0.200	0.000	0.000	0.000	0.000
87	A	1231	LEU	0	-0.038	-0.018	12.911	-0.013	-0.013	0.000	0.000	0.000	0.000
88	A	1232	ILE	0	0.028	0.016	12.674	-0.008	-0.008	0.000	0.000	0.000	0.000
89	A	1233	LEU	0	0.005	0.001	16.422	-0.019	-0.019	0.000	0.000	0.000	0.000
90	A	1234	LYS	1	0.943	0.984	18.876	-0.148	-0.148	0.000	0.000	0.000	0.000
91	A	1235	TRP	0	-0.041	-0.011	16.355	-0.009	-0.009	0.000	0.000	0.000	0.000
92	A	1236	LEU	0	0.002	-0.005	18.483	-0.014	-0.014	0.000	0.000	0.000	0.000
93	A	1237	THR	0	-0.053	-0.028	20.974	-0.014	-0.014	0.000	0.000	0.000	0.000
94	A	1238	LEU	0	-0.005	-0.013	19.509	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	1239	ARG	1	0.924	0.970	18.449	-0.128	-0.128	0.000	0.000	0.000	0.000
96	A	1240	PHE	0	-0.044	-0.015	23.296	-0.006	-0.006	0.000	0.000	0.000	0.000
97	A	1241	TYR	0	-0.068	-0.075	26.269	-0.010	-0.010	0.000	0.000	0.000	0.000
98	A	1242	ASP	-1	-0.865	-0.907	23.664	0.075	0.075	0.000	0.000	0.000	0.000
99	A	1243	THR	0	-0.056	-0.039	27.222	0.000	0.000	0.000	0.000	0.000	0.000
100	A	1244	ASN	0	0.031	0.008	26.125	-0.002	-0.002	0.000	0.000	0.000	0.000
101	A	1245	PRO	0	0.030	-0.008	27.532	0.003	0.003	0.000	0.000	0.000	0.000
102	A	1246	SER	0	0.019	0.016	25.706	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	1247	VAL	0	0.022	0.010	22.054	0.003	0.003	0.000	0.000	0.000	0.000
104	A	1248	LEU	0	-0.001	0.007	23.934	0.005	0.005	0.000	0.000	0.000	0.000
105	A	1249	ILE	0	-0.002	-0.002	26.225	0.001	0.001	0.000	0.000	0.000	0.000
106	A	1250	LYS	1	0.935	0.970	22.020	-0.069	-0.069	0.000	0.000	0.000	0.000
107	A	1251	GLY	0	0.049	0.026	21.456	0.005	0.005	0.000	0.000	0.000	0.000
108	A	1252	LEU	0	-0.071	-0.038	22.507	0.002	0.002	0.000	0.000	0.000	0.000
109	A	1253	GLU	-1	-0.876	-0.944	24.325	0.057	0.057	0.000	0.000	0.000	0.000
110	A	1254	TYR	0	0.032	0.022	15.761	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	1255	LEU	0	-0.016	-0.012	21.504	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	1256	VAL	0	-0.006	0.006	22.898	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	1257	GLN	0	0.028	0.028	19.365	0.002	0.002	0.000	0.000	0.000	0.000
114	A	1258	VAL	0	-0.003	-0.001	18.660	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	1259	PHE	0	-0.008	-0.026	21.272	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	1260	GLN	0	-0.054	-0.015	24.575	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	1261	VAL	0	0.049	0.030	19.308	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	1262	LEU	0	-0.080	-0.042	20.880	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	1263	ILE	0	-0.023	-0.013	23.914	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	1264	ASP	-1	-0.892	-0.937	24.679	0.024	0.024	0.000	0.000	0.000	0.000
121	A	1265	GLU	-1	-1.015	-1.010	21.227	0.022	0.022	0.000	0.000	0.000	0.000
122	A	1266	GLU	-1	-0.984	-0.975	24.622	0.027	0.027	0.000	0.000	0.000	0.000
123	A	1267	TYR	0	-0.137	-0.104	22.417	0.008	0.008	0.000	0.000	0.000	0.000
124	A	1268	ILE	0	-0.008	-0.007	25.431	-0.002	-0.002	0.000	0.000	0.000	0.000
125	A	1269	LEU	0	-0.069	-0.032	24.110	0.006	0.006	0.000	0.000	0.000	0.000
126	A	1270	ALA	0	0.018	0.008	24.571	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	1271	GLU	-1	-0.850	-0.948	26.336	0.055	0.055	0.000	0.000	0.000	0.000
128	A	1272	ASN	0	-0.056	-0.070	24.829	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	1273	GLU	-1	-0.718	-0.819	20.988	0.125	0.125	0.000	0.000	0.000	0.000
130	A	1274	GLY	0	0.074	0.027	24.499	0.000	0.000	0.000	0.000	0.000	0.000
131	A	1275	SER	0	-0.066	-0.042	27.815	-0.003	-0.003	0.000	0.000	0.000	0.000
132	A	1276	SER	0	-0.123	-0.040	24.146	0.001	0.001	0.000	0.000	0.000	0.000
133	A	1277	PHE	0	0.060	0.015	24.124	0.001	0.001	0.000	0.000	0.000	0.000
134	A	1278	VAL	0	0.031	0.008	26.205	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	1279	PRO	0	0.007	0.006	29.484	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	1280	HIS	0	0.020	0.038	27.352	-0.004	-0.004	0.000	0.000	0.000	0.000
137	A	1281	LEU	0	0.000	0.010	27.587	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	1282	LEU	0	0.025	0.002	29.267	-0.003	-0.003	0.000	0.000	0.000	0.000
139	A	1283	LEU	0	-0.041	0.016	31.215	-0.004	-0.004	0.000	0.000	0.000	0.000
140	A	1284	LYS	1	0.855	0.933	29.478	-0.058	-0.058	0.000	0.000	0.000	0.000
141	A	1285	ILE	0	0.031	0.016	32.773	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	1286	GLY	0	0.053	0.027	35.293	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	1287	ASP	-1	-0.866	-0.936	33.523	0.044	0.044	0.000	0.000	0.000	0.000
144	A	1288	PRO	0	-0.039	-0.036	35.988	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	1289	LYS	1	0.917	0.960	33.379	-0.040	-0.040	0.000	0.000	0.000	0.000
146	A	1290	ASP	-1	-0.873	-0.940	35.583	0.034	0.034	0.000	0.000	0.000	0.000
147	A	1291	ALA	0	0.046	0.020	32.138	0.001	0.001	0.000	0.000	0.000	0.000
148	A	1292	VAL	0	-0.009	0.006	30.537	0.002	0.002	0.000	0.000	0.000	0.000
149	A	1293	ARG	1	0.875	0.942	32.189	-0.032	-0.032	0.000	0.000	0.000	0.000
150	A	1294	ASN	0	0.012	-0.005	34.558	0.000	0.000	0.000	0.000	0.000	0.000
151	A	1295	GLY	0	0.011	0.018	30.184	0.000	0.000	0.000	0.000	0.000	0.000
152	A	1296	VAL	0	0.020	-0.005	30.216	0.002	0.002	0.000	0.000	0.000	0.000
153	A	1297	ARG	1	0.867	0.940	31.274	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	1298	ARG	1	0.941	0.977	30.131	-0.040	-0.040	0.000	0.000	0.000	0.000
155	A	1299	VAL	0	0.029	0.014	26.653	0.000	0.000	0.000	0.000	0.000	0.000
156	A	1300	LEU	0	-0.007	-0.004	29.208	0.001	0.001	0.000	0.000	0.000	0.000
157	A	1301	ARG	1	0.806	0.876	31.722	-0.034	-0.034	0.000	0.000	0.000	0.000
158	A	1302	GLN	0	0.013	0.008	27.020	0.001	0.001	0.000	0.000	0.000	0.000
159	A	1303	VAL	0	0.015	0.012	27.673	0.000	0.000	0.000	0.000	0.000	0.000
160	A	1304	ILE	0	-0.085	-0.038	29.835	0.000	0.000	0.000	0.000	0.000	0.000
161	A	1305	LEU	0	-0.030	-0.003	31.316	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	1306	VAL	0	0.016	0.023	26.889	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	1307	PHE	0	-0.006	-0.007	29.204	0.005	0.005	0.000	0.000	0.000	0.000
164	A	1308	PRO	0	0.014	0.008	31.259	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	1309	PHE	0	0.131	0.060	34.924	0.001	0.001	0.000	0.000	0.000	0.000
166	A	1310	VAL	0	0.016	0.006	37.080	0.000	0.000	0.000	0.000	0.000	0.000
167	A	1311	LYS	1	0.876	0.941	33.955	-0.045	-0.045	0.000	0.000	0.000	0.000
168	A	1312	VAL	0	0.031	0.022	33.205	0.001	0.001	0.000	0.000	0.000	0.000
169	A	1313	PHE	0	0.044	0.015	35.701	0.000	0.000	0.000	0.000	0.000	0.000
170	A	1314	GLY	0	0.004	-0.002	39.072	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	1315	TYR	0	0.013	-0.009	32.260	0.000	0.000	0.000	0.000	0.000	0.000
172	A	1316	VAL	0	0.006	0.005	36.689	0.000	0.000	0.000	0.000	0.000	0.000
173	A	1317	MET	0	-0.016	-0.002	38.502	-0.002	-0.002	0.000	0.000	0.000	0.000
174	A	1318	GLU	-1	-0.891	-0.933	38.085	0.033	0.033	0.000	0.000	0.000	0.000
175	A	1319	GLY	0	-0.012	-0.012	39.453	0.000	0.000	0.000	0.000	0.000	0.000
176	A	1320	LEU	0	-0.020	-0.017	40.040	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	1321	LYS	1	0.877	0.936	42.207	-0.032	-0.032	0.000	0.000	0.000	0.000
178	A	1322	SER	0	-0.033	0.006	40.145	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1323	LYS	1	1.018	0.999	40.971	-0.033	-0.033	0.000	0.000	0.000	0.000
180	A	1324	ASN	0	-0.028	-0.012	40.428	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	1325	ALA	0	0.105	0.048	42.757	0.001	0.001	0.000	0.000	0.000	0.000
182	A	1326	ARG	1	0.920	0.976	39.674	-0.032	-0.032	0.000	0.000	0.000	0.000
183	A	1327	GLN	0	-0.015	-0.029	36.175	0.000	0.000	0.000	0.000	0.000	0.000
184	A	1328	ARG	1	0.817	0.909	40.524	-0.025	-0.025	0.000	0.000	0.000	0.000
185	A	1329	THR	0	-0.004	-0.020	43.612	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	1330	GLU	-1	-0.832	-0.905	39.404	0.031	0.031	0.000	0.000	0.000	0.000
187	A	1331	CYS	0	-0.076	-0.009	39.210	0.001	0.001	0.000	0.000	0.000	0.000
188	A	1332	LEU	0	0.001	-0.003	41.015	0.000	0.000	0.000	0.000	0.000	0.000
189	A	1333	ASP	-1	-0.860	-0.926	42.806	0.025	0.025	0.000	0.000	0.000	0.000
190	A	1334	GLU	-1	-0.823	-0.908	37.539	0.035	0.035	0.000	0.000	0.000	0.000
191	A	1335	LEU	0	-0.052	-0.035	41.052	0.000	0.000	0.000	0.000	0.000	0.000
192	A	1336	THR	0	0.029	0.006	43.270	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	1337	PHE	0	0.026	0.013	38.396	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	1338	LEU	0	-0.017	-0.012	38.102	0.000	0.000	0.000	0.000	0.000	0.000
195	A	1339	ILE	0	-0.013	-0.022	42.142	-0.001	-0.001	0.000	0.000	0.000	0.000
196	A	1340	GLU	-1	-0.961	-0.976	45.722	0.020	0.020	0.000	0.000	0.000	0.000
197	A	1341	SER	0	-0.069	-0.027	41.778	-0.001	-0.001	0.000	0.000	0.000	0.000
198	A	1342	TYR	0	-0.046	-0.036	37.349	0.000	0.000	0.000	0.000	0.000	0.000
199	A	1343	GLY	0	0.046	0.038	44.067	-0.001	-0.001	0.000	0.000	0.000	0.000
200	A	1344	MET	0	-0.009	-0.025	46.751	0.001	0.001	0.000	0.000	0.000	0.000
201	A	1345	ASN	0	-0.022	-0.004	46.211	0.000	0.000	0.000	0.000	0.000	0.000
202	A	1346	ILE	0	-0.079	-0.014	40.268	0.001	0.001	0.000	0.000	0.000	0.000
203	A	1347	CYS	0	-0.022	-0.001	44.321	0.001	0.001	0.000	0.000	0.000	0.000
204	A	1348	PRO	0	0.038	0.030	46.025	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	1349	GLN	0	0.046	-0.005	49.070	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1350	SER	0	-0.046	-0.040	48.488	0.000	0.000	0.000	0.000	0.000	0.000
207	A	1351	ALA	0	0.072	0.040	46.526	0.000	0.000	0.000	0.000	0.000	0.000
208	A	1352	VAL	0	0.065	0.025	48.293	0.000	0.000	0.000	0.000	0.000	0.000
209	A	1353	ARG	1	0.914	0.967	51.194	-0.019	-0.019	0.000	0.000	0.000	0.000
210	A	1354	GLU	-1	-0.983	-0.993	46.837	0.024	0.024	0.000	0.000	0.000	0.000
211	A	1355	ILE	0	0.024	-0.005	46.909	0.000	0.000	0.000	0.000	0.000	0.000
212	A	1356	ALA	0	0.030	0.012	49.664	0.000	0.000	0.000	0.000	0.000	0.000
213	A	1357	ARG	1	0.924	0.968	51.617	-0.020	-0.020	0.000	0.000	0.000	0.000
214	A	1358	GLN	0	0.004	0.005	48.102	0.000	0.000	0.000	0.000	0.000	0.000
215	A	1359	ILE	0	0.001	0.004	51.386	0.000	0.000	0.000	0.000	0.000	0.000
216	A	1360	SER	0	-0.065	-0.031	54.362	0.000	0.000	0.000	0.000	0.000	0.000
217	A	1361	ASP	-1	-0.817	-0.902	50.155	0.022	0.022	0.000	0.000	0.000	0.000
218	A	1362	ARG	1	0.953	0.955	53.297	-0.017	-0.017	0.000	0.000	0.000	0.000
219	A	1363	ASP	-1	-0.889	-0.942	49.252	0.022	0.022	0.000	0.000	0.000	0.000
220	A	1364	ASN	0	0.027	0.004	51.849	0.000	0.000	0.000	0.000	0.000	0.000
221	A	1365	SER	0	-0.018	-0.003	47.807	-0.001	-0.001	0.000	0.000	0.000	0.000
222	A	1366	VAL	0	-0.015	0.014	47.020	0.000	0.000	0.000	0.000	0.000	0.000
223	A	1367	ARG	1	0.921	0.951	49.182	-0.017	-0.017	0.000	0.000	0.000	0.000
224	A	1368	ASN	0	-0.050	-0.044	51.427	-0.001	-0.001	0.000	0.000	0.000	0.000
225	A	1369	ALA	0	0.060	0.043	47.042	0.000	0.000	0.000	0.000	0.000	0.000
226	A	1370	ALA	0	0.010	0.006	49.154	0.000	0.000	0.000	0.000	0.000	0.000
227	A	1371	LEU	0	-0.034	-0.021	50.591	0.000	0.000	0.000	0.000	0.000	0.000
228	A	1372	ASN	0	0.022	0.009	50.049	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	1373	CYS	0	-0.010	0.028	47.212	0.000	0.000	0.000	0.000	0.000	0.000
230	A	1374	ILE	0	-0.014	-0.017	49.996	0.000	0.000	0.000	0.000	0.000	0.000
231	A	1375	VAL	0	0.017	0.010	53.172	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	1376	GLN	0	0.016	0.012	48.854	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	1377	VAL	0	0.009	-0.008	50.652	0.000	0.000	0.000	0.000	0.000	0.000
234	A	1378	PHE	0	-0.037	-0.022	52.764	-0.001	-0.001	0.000	0.000	0.000	0.000
235	A	1379	PHE	0	-0.004	-0.007	53.858	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	1380	LEU	0	-0.014	0.014	49.919	0.000	0.000	0.000	0.000	0.000	0.000
237	A	1381	SER	0	-0.072	-0.035	54.075	0.000	0.000	0.000	0.000	0.000	0.000
238	A	1382	GLY	0	0.017	0.022	56.489	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	1383	GLU	-1	-0.847	-0.929	59.629	0.013	0.013	0.000	0.000	0.000	0.000
240	A	1384	LYS	1	0.937	0.971	56.032	-0.016	-0.016	0.000	0.000	0.000	0.000
241	A	1385	THR	0	0.022	-0.039	55.933	0.001	0.001	0.000	0.000	0.000	0.000
242	A	1386	TYR	0	-0.002	0.017	58.221	0.001	0.001	0.000	0.000	0.000	0.000
243	A	1387	LYS	1	0.937	0.986	59.660	-0.015	-0.015	0.000	0.000	0.000	0.000
244	A	1388	MET	0	-0.131	-0.066	54.638	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1389	ILE	0	-0.013	0.001	55.397	0.001	0.001	0.000	0.000	0.000	0.000
246	A	1390	GLY	0	-0.048	-0.015	56.758	0.000	0.000	0.000	0.000	0.000	0.000
247	A	1391	HIS	0	0.009	-0.016	58.736	-0.001	-0.001	0.000	0.000	0.000	0.000
248	A	1392	LEU	0	-0.008	0.001	57.391	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1393	ASN	0	0.008	-0.007	59.191	-0.001	-0.001	0.000	0.000	0.000	0.000
250	A	1394	GLU	-1	-0.871	-0.929	62.849	0.013	0.013	0.000	0.000	0.000	0.000
251	A	1395	LYS	1	0.944	0.972	61.878	-0.014	-0.014	0.000	0.000	0.000	0.000
252	A	1396	ASP	-1	-0.829	-0.929	58.660	0.016	0.016	0.000	0.000	0.000	0.000
253	A	1397	LEU	0	0.018	0.012	60.997	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1398	SER	0	0.017	0.030	62.913	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1399	MET	0	-0.032	-0.021	59.314	0.000	0.000	0.000	0.000	0.000	0.000
256	A	1400	LEU	0	-0.022	-0.001	56.992	0.000	0.000	0.000	0.000	0.000	0.000
257	A	1401	ASP	-1	-0.842	-0.941	59.673	0.012	0.012	0.000	0.000	0.000	0.000
258	A	1402	GLU	-1	-0.976	-0.999	62.615	0.012	0.012	0.000	0.000	0.000	0.000
259	A	1403	ARG	1	0.894	0.950	55.228	-0.016	-0.016	0.000	0.000	0.000	0.000
260	A	1404	ILE	0	-0.072	-0.011	58.642	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1405	LYS	1	0.852	0.933	59.796	-0.012	-0.012	0.000	0.000	0.000	0.000
262	A	1406	ARG	1	0.968	0.992	58.363	-0.011	-0.011	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:1145:SER)