FMO DATABASE

FMODB ID: 2JZGR

Calculation Name: 5B2G-C-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5B2G

Chain ID: C

ChEMBL ID:

UniProt ID: O14493

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:

Apendix: None

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	349
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4410646.481119
FMO2-HF: Nuclear repulsion	4275038.639797
FMO2-HF: Total energy	-135607.841322
FMO2-MP2: Total energy	-135993.200775

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(C:998:GLY)

Summations of interaction energy for fragment #1(C:998:GLY)

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.
-3.961	0.328	6.123	-4.146	-6.267	-0.004

Interaction energy analysis for fragmet #1(C:998:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.018

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	C	1000	SER	0	-0.034	-0.024	3.793	1.072	2.365	-0.013	-0.613	-0.667	0.001
4	C	1001	GLY	0	0.053	0.035	4.311	-0.809	-0.612	-0.001	-0.050	-0.146	0.000
5	C	1002	ASN	0	0.007	-0.006	5.145	-0.674	-0.608	-0.001	-0.003	-0.062	0.000
6	C	1003	ILE	0	0.058	0.022	5.120	0.860	0.946	-0.001	0.000	-0.084	0.000
7	C	1004	PHE	0	0.001	0.005	6.530	-0.136	-0.136	0.000	0.000	0.000	0.000
8	C	1005	GLU	-1	-0.872	-0.943	2.924	0.864	1.304	0.085	-0.170	-0.356	-0.001
9	C	1006	MET	0	-0.074	-0.015	2.622	-2.255	-1.270	0.178	-0.421	-0.742	-0.002
10	C	1007	LEU	0	0.022	0.001	3.537	-0.492	-0.467	0.003	0.041	-0.070	0.000
11	C	1008	ARG	1	0.860	0.925	5.853	-0.746	-0.746	0.000	0.000	0.000	0.000
12	C	1009	ILE	0	-0.076	-0.028	2.409	-1.306	-0.382	1.141	-0.870	-1.196	-0.002
13	C	1010	ASP	-1	-0.827	-0.919	5.363	-0.491	-0.538	-0.001	-0.003	0.051	0.000
14	C	1011	GLU	-1	-0.875	-0.914	7.581	0.035	0.035	0.000	0.000	0.000	0.000
15	C	1012	GLY	0	-0.050	-0.013	9.248	-0.016	-0.016	0.000	0.000	0.000	0.000
16	C	1013	LEU	0	0.020	-0.003	10.709	0.046	0.046	0.000	0.000	0.000	0.000
17	C	1014	ARG	1	0.870	0.950	13.068	0.031	0.031	0.000	0.000	0.000	0.000
18	C	1015	LEU	0	0.015	0.006	16.741	0.010	0.010	0.000	0.000	0.000	0.000
19	C	1016	LYS	1	0.866	0.932	19.403	-0.021	-0.021	0.000	0.000	0.000	0.000
20	C	1017	ILE	0	-0.042	-0.032	20.725	-0.001	-0.001	0.000	0.000	0.000	0.000
21	C	1018	TYR	0	-0.010	-0.015	15.062	-0.004	-0.004	0.000	0.000	0.000	0.000
22	C	1019	LYS	1	0.942	0.976	20.872	0.017	0.017	0.000	0.000	0.000	0.000
23	C	1020	ASP	-1	-0.837	-0.910	18.299	-0.014	-0.014	0.000	0.000	0.000	0.000
24	C	1021	THR	0	-0.036	-0.040	18.151	0.000	0.000	0.000	0.000	0.000	0.000
25	C	1022	GLU	-1	-0.896	-0.956	20.537	-0.004	-0.004	0.000	0.000	0.000	0.000
26	C	1023	GLY	0	-0.038	0.002	22.831	0.002	0.002	0.000	0.000	0.000	0.000
27	C	1024	TYR	0	-0.014	0.001	22.980	0.003	0.003	0.000	0.000	0.000	0.000
28	C	1025	TYR	0	-0.005	-0.018	23.274	-0.006	-0.006	0.000	0.000	0.000	0.000
29	C	1026	THR	0	0.039	0.036	17.579	0.010	0.010	0.000	0.000	0.000	0.000
30	C	1027	ILE	0	-0.016	-0.016	19.645	-0.012	-0.012	0.000	0.000	0.000	0.000
31	C	1028	GLY	0	0.028	0.011	16.971	0.012	0.012	0.000	0.000	0.000	0.000
32	C	1029	ILE	0	-0.022	-0.015	10.854	-0.022	-0.022	0.000	0.000	0.000	0.000
33	C	1030	GLY	0	0.038	0.017	13.754	0.021	0.021	0.000	0.000	0.000	0.000
34	C	1031	HIS	0	-0.033	-0.024	15.008	-0.006	-0.006	0.000	0.000	0.000	0.000
35	C	1032	LEU	0	-0.018	-0.019	18.119	-0.015	-0.015	0.000	0.000	0.000	0.000
36	C	1033	LEU	0	-0.015	-0.004	20.939	0.003	0.003	0.000	0.000	0.000	0.000
37	C	1034	THR	0	0.030	-0.001	24.085	-0.001	-0.001	0.000	0.000	0.000	0.000
38	C	1035	LYS	1	0.940	0.976	25.876	-0.048	-0.048	0.000	0.000	0.000	0.000
39	C	1036	SER	0	0.012	0.012	27.954	-0.004	-0.004	0.000	0.000	0.000	0.000
40	C	1037	PRO	0	0.034	0.018	29.530	0.000	0.000	0.000	0.000	0.000	0.000
41	C	1038	SER	0	0.001	-0.014	31.119	-0.002	-0.002	0.000	0.000	0.000	0.000
42	C	1039	LEU	0	0.040	0.018	30.101	0.003	0.003	0.000	0.000	0.000	0.000
43	C	1040	ASN	0	-0.006	-0.018	30.992	0.002	0.002	0.000	0.000	0.000	0.000
44	C	1041	ALA	0	0.058	0.031	31.684	0.003	0.003	0.000	0.000	0.000	0.000
45	C	1042	ALA	0	-0.003	0.004	26.949	0.004	0.004	0.000	0.000	0.000	0.000
46	C	1043	LYS	1	0.939	0.954	27.732	-0.010	-0.010	0.000	0.000	0.000	0.000
47	C	1044	SER	0	0.044	0.041	29.594	0.002	0.002	0.000	0.000	0.000	0.000
48	C	1045	GLU	-1	-0.922	-0.974	27.247	0.053	0.053	0.000	0.000	0.000	0.000
49	C	1046	LEU	0	-0.047	-0.010	23.564	0.006	0.006	0.000	0.000	0.000	0.000
50	C	1047	ASP	-1	-0.834	-0.934	26.650	0.045	0.045	0.000	0.000	0.000	0.000
51	C	1048	LYS	1	0.905	0.968	29.091	-0.058	-0.058	0.000	0.000	0.000	0.000
52	C	1049	ALA	0	-0.027	-0.012	23.826	0.004	0.004	0.000	0.000	0.000	0.000
53	C	1050	ILE	0	-0.067	-0.022	24.038	0.008	0.008	0.000	0.000	0.000	0.000
54	C	1051	GLY	0	0.036	0.019	26.585	0.002	0.002	0.000	0.000	0.000	0.000
55	C	1052	ARG	1	0.879	0.946	26.446	-0.057	-0.057	0.000	0.000	0.000	0.000
56	C	1053	ASN	0	-0.023	-0.004	31.532	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	1054	THR	0	-0.028	-0.001	26.255	-0.003	-0.003	0.000	0.000	0.000	0.000
58	C	1055	ASN	0	0.023	-0.002	28.391	-0.001	-0.001	0.000	0.000	0.000	0.000
59	C	1056	GLY	0	-0.024	-0.001	29.098	-0.005	-0.005	0.000	0.000	0.000	0.000
60	C	1057	VAL	0	-0.023	-0.013	23.907	-0.003	-0.003	0.000	0.000	0.000	0.000
61	C	1058	ILE	0	0.059	0.035	19.518	0.001	0.001	0.000	0.000	0.000	0.000
62	C	1059	THR	0	0.028	0.013	20.912	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	1060	LYS	1	1.001	0.979	14.771	-0.061	-0.061	0.000	0.000	0.000	0.000
64	C	1061	ASP	-1	-0.855	-0.924	16.229	0.169	0.169	0.000	0.000	0.000	0.000
65	C	1062	GLU	-1	-0.850	-0.949	18.223	0.099	0.099	0.000	0.000	0.000	0.000
66	C	1063	ALA	0	-0.012	-0.004	16.016	0.004	0.004	0.000	0.000	0.000	0.000
67	C	1064	GLU	-1	-0.812	-0.901	12.199	0.379	0.379	0.000	0.000	0.000	0.000
68	C	1065	LYS	1	0.874	0.949	15.386	-0.163	-0.163	0.000	0.000	0.000	0.000
69	C	1066	LEU	0	0.038	0.025	18.357	0.007	0.007	0.000	0.000	0.000	0.000
70	C	1067	PHE	0	0.017	0.034	8.950	0.023	0.023	0.000	0.000	0.000	0.000
71	C	1068	ASN	0	-0.064	-0.072	13.950	0.054	0.054	0.000	0.000	0.000	0.000
72	C	1069	GLN	0	0.001	0.007	15.544	-0.004	-0.004	0.000	0.000	0.000	0.000
73	C	1070	ASP	-1	-0.787	-0.868	15.986	0.147	0.147	0.000	0.000	0.000	0.000
74	C	1071	VAL	0	-0.037	-0.011	12.036	-0.001	-0.001	0.000	0.000	0.000	0.000
75	C	1072	ASP	-1	-0.893	-0.946	15.012	0.205	0.205	0.000	0.000	0.000	0.000
76	C	1073	ALA	0	-0.021	-0.010	18.095	-0.019	-0.019	0.000	0.000	0.000	0.000
77	C	1074	ALA	0	-0.010	0.000	15.798	-0.017	-0.017	0.000	0.000	0.000	0.000
78	C	1075	VAL	0	0.003	-0.005	15.753	-0.015	-0.015	0.000	0.000	0.000	0.000
79	C	1076	ARG	1	0.897	0.942	18.245	-0.178	-0.178	0.000	0.000	0.000	0.000
80	C	1077	GLY	0	0.013	0.000	21.038	-0.017	-0.017	0.000	0.000	0.000	0.000
81	C	1078	ILE	0	-0.022	-0.014	16.783	-0.015	-0.015	0.000	0.000	0.000	0.000
82	C	1079	LEU	0	-0.063	-0.042	21.118	-0.016	-0.016	0.000	0.000	0.000	0.000
83	C	1080	ARG	1	0.919	0.980	23.581	-0.117	-0.117	0.000	0.000	0.000	0.000
84	C	1081	ASN	0	0.008	0.023	24.517	-0.014	-0.014	0.000	0.000	0.000	0.000
85	C	1082	ALA	0	0.014	0.005	26.404	0.004	0.004	0.000	0.000	0.000	0.000
86	C	1083	LYS	1	0.820	0.907	25.960	-0.054	-0.054	0.000	0.000	0.000	0.000
87	C	1084	LEU	0	0.023	-0.003	19.809	-0.003	-0.003	0.000	0.000	0.000	0.000
88	C	1085	LYS	1	0.925	0.992	22.341	-0.124	-0.124	0.000	0.000	0.000	0.000
89	C	1086	PRO	0	0.018	-0.002	23.913	0.010	0.010	0.000	0.000	0.000	0.000
90	C	1087	VAL	0	-0.009	0.001	20.550	0.001	0.001	0.000	0.000	0.000	0.000
91	C	1088	TYR	0	0.015	0.016	15.753	0.009	0.009	0.000	0.000	0.000	0.000
92	C	1089	ASP	-1	-0.862	-0.948	19.614	0.181	0.181	0.000	0.000	0.000	0.000
93	C	1090	SER	0	-0.098	-0.037	22.126	0.001	0.001	0.000	0.000	0.000	0.000
94	C	1091	LEU	0	-0.030	-0.020	16.447	-0.010	-0.010	0.000	0.000	0.000	0.000
95	C	1092	ASP	-1	-0.813	-0.909	13.966	0.310	0.310	0.000	0.000	0.000	0.000
96	C	1093	ALA	0	0.015	-0.022	13.084	0.006	0.006	0.000	0.000	0.000	0.000
97	C	1094	VAL	0	0.009	0.024	8.686	0.096	0.096	0.000	0.000	0.000	0.000
98	C	1095	ARG	1	0.888	0.941	10.575	-0.117	-0.117	0.000	0.000	0.000	0.000
99	C	1096	ARG	1	0.896	0.971	13.020	-0.311	-0.311	0.000	0.000	0.000	0.000
100	C	1097	ALA	0	0.026	0.008	8.720	-0.028	-0.028	0.000	0.000	0.000	0.000
101	C	1098	ALA	0	0.022	0.016	10.001	-0.048	-0.048	0.000	0.000	0.000	0.000
102	C	1099	LEU	0	-0.033	-0.018	10.853	-0.071	-0.071	0.000	0.000	0.000	0.000
103	C	1100	ILE	0	0.005	-0.009	12.265	-0.036	-0.036	0.000	0.000	0.000	0.000
104	C	1101	ASN	0	-0.001	0.002	8.103	-0.024	-0.024	0.000	0.000	0.000	0.000
105	C	1102	MET	0	-0.040	-0.018	11.430	-0.044	-0.044	0.000	0.000	0.000	0.000
106	C	1103	VAL	0	-0.060	-0.038	14.629	-0.020	-0.020	0.000	0.000	0.000	0.000
107	C	1104	PHE	0	-0.019	0.009	12.725	0.002	0.002	0.000	0.000	0.000	0.000
108	C	1105	GLN	0	0.005	0.013	13.681	-0.023	-0.023	0.000	0.000	0.000	0.000
109	C	1106	MET	0	-0.070	-0.033	15.298	-0.016	-0.016	0.000	0.000	0.000	0.000
110	C	1107	GLY	0	0.049	0.028	18.801	0.010	0.010	0.000	0.000	0.000	0.000
111	C	1108	GLU	-1	-0.832	-0.936	20.364	0.099	0.099	0.000	0.000	0.000	0.000
112	C	1109	THR	0	-0.023	-0.029	22.148	0.000	0.000	0.000	0.000	0.000	0.000
113	C	1110	GLY	0	-0.013	0.001	22.730	-0.007	-0.007	0.000	0.000	0.000	0.000
114	C	1111	VAL	0	0.046	0.022	18.300	-0.009	-0.009	0.000	0.000	0.000	0.000
115	C	1112	ALA	0	0.014	-0.001	21.481	-0.004	-0.004	0.000	0.000	0.000	0.000
116	C	1113	GLY	0	-0.024	0.005	24.800	-0.004	-0.004	0.000	0.000	0.000	0.000
117	C	1114	PHE	0	0.018	0.011	23.405	-0.005	-0.005	0.000	0.000	0.000	0.000
118	C	1115	THR	0	0.019	-0.006	24.790	0.006	0.006	0.000	0.000	0.000	0.000
119	C	1116	ASN	0	0.009	0.002	25.994	0.006	0.006	0.000	0.000	0.000	0.000
120	C	1117	SER	0	0.059	0.016	21.619	-0.002	-0.002	0.000	0.000	0.000	0.000
121	C	1118	LEU	0	0.021	0.010	20.643	0.003	0.003	0.000	0.000	0.000	0.000
122	C	1119	ARG	1	0.998	0.999	23.092	-0.033	-0.033	0.000	0.000	0.000	0.000
123	C	1120	MET	0	-0.042	-0.015	23.736	0.001	0.001	0.000	0.000	0.000	0.000
124	C	1121	LEU	0	0.009	0.008	18.787	-0.004	-0.004	0.000	0.000	0.000	0.000
125	C	1122	GLN	0	-0.016	0.001	21.651	0.006	0.006	0.000	0.000	0.000	0.000
126	C	1123	GLN	0	-0.036	-0.019	23.653	0.004	0.004	0.000	0.000	0.000	0.000
127	C	1124	LYS	1	0.945	0.976	20.349	-0.111	-0.111	0.000	0.000	0.000	0.000
128	C	1125	ARG	1	0.974	0.997	22.534	-0.020	-0.020	0.000	0.000	0.000	0.000
129	C	1126	TRP	0	0.019	-0.002	18.405	-0.001	-0.001	0.000	0.000	0.000	0.000
130	C	1127	ASP	-1	-0.890	-0.942	19.795	-0.040	-0.040	0.000	0.000	0.000	0.000
131	C	1128	GLU	-1	-0.927	-0.974	21.854	-0.007	-0.007	0.000	0.000	0.000	0.000
132	C	1129	ALA	0	0.014	0.003	20.281	-0.003	-0.003	0.000	0.000	0.000	0.000
133	C	1130	ALA	0	0.004	0.004	17.653	-0.004	-0.004	0.000	0.000	0.000	0.000
134	C	1131	VAL	0	-0.012	-0.007	18.982	-0.013	-0.013	0.000	0.000	0.000	0.000
135	C	1132	ASN	0	-0.053	-0.031	21.849	-0.006	-0.006	0.000	0.000	0.000	0.000
136	C	1133	LEU	0	0.005	0.001	16.949	0.001	0.001	0.000	0.000	0.000	0.000
137	C	1134	ALA	0	0.009	0.008	19.384	-0.006	-0.006	0.000	0.000	0.000	0.000
138	C	1135	LYS	1	0.894	0.967	20.227	0.034	0.034	0.000	0.000	0.000	0.000
139	C	1136	SER	0	0.026	0.008	21.067	0.010	0.010	0.000	0.000	0.000	0.000
140	C	1137	ARG	1	0.951	0.975	22.381	0.001	0.001	0.000	0.000	0.000	0.000
141	C	1138	TRP	0	0.018	0.006	13.601	-0.010	-0.010	0.000	0.000	0.000	0.000
142	C	1139	TYR	0	0.010	-0.003	16.360	-0.015	-0.015	0.000	0.000	0.000	0.000
143	C	1140	ASN	0	-0.063	-0.051	18.812	-0.021	-0.021	0.000	0.000	0.000	0.000
144	C	1141	GLN	0	0.023	0.034	19.879	-0.002	-0.002	0.000	0.000	0.000	0.000
145	C	1142	THR	0	-0.013	-0.012	14.752	0.002	0.002	0.000	0.000	0.000	0.000
146	C	1143	PRO	0	0.091	0.052	15.477	-0.018	-0.018	0.000	0.000	0.000	0.000
147	C	1144	ASN	0	-0.043	-0.045	12.249	0.019	0.019	0.000	0.000	0.000	0.000
148	C	1145	ARG	1	0.855	0.906	9.959	-0.018	-0.018	0.000	0.000	0.000	0.000
149	C	1146	ALA	0	0.040	0.047	11.168	0.001	0.001	0.000	0.000	0.000	0.000
150	C	1147	LYS	1	0.946	0.969	12.808	0.326	0.326	0.000	0.000	0.000	0.000
151	C	1148	ARG	1	0.893	0.983	6.364	0.718	0.718	0.000	0.000	0.000	0.000
152	C	1149	VAL	0	0.048	0.040	9.156	0.035	0.035	0.000	0.000	0.000	0.000
153	C	1150	ILE	0	0.014	0.011	10.589	0.055	0.055	0.000	0.000	0.000	0.000
154	C	1151	THR	0	-0.069	-0.069	10.624	0.012	0.012	0.000	0.000	0.000	0.000
155	C	1152	THR	0	0.031	0.023	7.779	0.028	0.028	0.000	0.000	0.000	0.000
156	C	1153	PHE	0	-0.021	-0.022	10.022	0.080	0.080	0.000	0.000	0.000	0.000
157	C	1154	ARG	1	0.883	0.951	13.538	0.142	0.142	0.000	0.000	0.000	0.000
158	C	1155	THR	0	0.001	-0.010	11.305	0.020	0.020	0.000	0.000	0.000	0.000
159	C	1156	GLY	0	0.001	0.011	11.701	0.020	0.020	0.000	0.000	0.000	0.000
160	C	1157	THR	0	0.020	0.006	9.333	0.100	0.100	0.000	0.000	0.000	0.000
161	C	1158	TRP	0	0.000	-0.004	3.793	0.200	0.387	0.000	-0.033	-0.155	0.000
162	C	1159	ASP	-1	-0.804	-0.891	5.630	-0.860	-0.860	0.000	0.000	0.000	0.000
163	C	1160	ALA	0	-0.121	-0.059	6.881	-0.214	-0.214	0.000	0.000	0.000	0.000
164	C	1161	TYR	0	-0.076	-0.056	1.952	-0.676	-1.241	4.718	-1.759	-2.394	0.001
165	C	1162	LYS	1	0.995	1.003	3.929	0.749	0.822	0.000	-0.068	-0.004	0.000
166	C	1163	GLY	0	0.066	0.032	3.527	0.650	0.818	0.002	-0.039	-0.131	0.000
167	C	1	MET	0	-0.014	0.000	3.625	-0.350	0.107	0.013	-0.158	-0.311	-0.001
168	C	2	ALA	0	0.043	0.016	6.294	0.116	0.116	0.000	0.000	0.000	0.000
169	C	3	SER	0	0.000	0.000	8.223	0.063	0.063	0.000	0.000	0.000	0.000
170	C	4	MET	0	-0.047	-0.004	9.585	0.058	0.058	0.000	0.000	0.000	0.000
171	C	5	GLY	0	0.001	-0.010	11.205	0.033	0.033	0.000	0.000	0.000	0.000
172	C	6	LEU	0	0.036	0.006	13.068	0.014	0.014	0.000	0.000	0.000	0.000
173	C	7	GLN	0	0.073	0.032	13.939	0.030	0.030	0.000	0.000	0.000	0.000
174	C	8	VAL	0	-0.003	-0.002	14.646	0.003	0.003	0.000	0.000	0.000	0.000
175	C	9	MET	0	0.031	0.008	17.407	0.008	0.008	0.000	0.000	0.000	0.000
176	C	10	GLY	0	0.017	0.014	19.483	0.012	0.012	0.000	0.000	0.000	0.000
177	C	11	ILE	0	0.061	0.017	18.973	0.008	0.008	0.000	0.000	0.000	0.000
178	C	12	ALA	0	-0.034	-0.003	21.685	0.006	0.006	0.000	0.000	0.000	0.000
179	C	13	LEU	0	-0.024	-0.009	23.480	0.007	0.007	0.000	0.000	0.000	0.000
180	C	14	ALA	0	0.040	0.024	25.023	0.006	0.006	0.000	0.000	0.000	0.000
181	C	15	VAL	0	0.004	0.002	25.100	0.006	0.006	0.000	0.000	0.000	0.000
182	C	16	LEU	0	-0.012	-0.005	27.602	0.005	0.005	0.000	0.000	0.000	0.000
183	C	17	GLY	0	0.050	-0.004	29.500	0.005	0.005	0.000	0.000	0.000	0.000
184	C	18	TRP	0	-0.015	-0.018	30.515	0.003	0.003	0.000	0.000	0.000	0.000
185	C	19	LEU	0	-0.006	-0.017	30.909	0.004	0.004	0.000	0.000	0.000	0.000
186	C	20	ALA	0	-0.015	0.010	33.574	0.003	0.003	0.000	0.000	0.000	0.000
187	C	21	VAL	0	0.039	0.007	34.824	0.004	0.004	0.000	0.000	0.000	0.000
188	C	22	MET	0	-0.020	-0.002	34.635	0.003	0.003	0.000	0.000	0.000	0.000
189	C	23	LEU	0	-0.014	0.006	37.879	0.002	0.002	0.000	0.000	0.000	0.000
190	C	24	CYS	0	-0.076	-0.033	39.465	0.003	0.003	0.000	0.000	0.000	0.000
191	C	25	CYS	0	-0.038	-0.003	40.969	0.003	0.003	0.000	0.000	0.000	0.000
192	C	26	ALA	0	0.011	0.003	42.308	0.002	0.002	0.000	0.000	0.000	0.000
193	C	27	LEU	0	-0.016	-0.003	43.045	0.001	0.001	0.000	0.000	0.000	0.000
194	C	28	PRO	0	-0.015	-0.006	45.803	0.001	0.001	0.000	0.000	0.000	0.000
195	C	29	MET	0	-0.013	-0.022	46.671	0.001	0.001	0.000	0.000	0.000	0.000
196	C	30	TRP	0	0.018	0.035	44.136	0.000	0.000	0.000	0.000	0.000	0.000
197	C	31	ARG	1	0.930	0.958	48.918	0.019	0.019	0.000	0.000	0.000	0.000
198	C	32	VAL	0	-0.007	0.002	51.864	-0.001	-0.001	0.000	0.000	0.000	0.000
199	C	33	THR	0	0.024	0.013	54.502	0.001	0.001	0.000	0.000	0.000	0.000
200	C	34	ALA	0	0.055	0.024	58.296	0.000	0.000	0.000	0.000	0.000	0.000
201	C	35	PHE	0	-0.012	0.001	60.461	0.001	0.001	0.000	0.000	0.000	0.000
202	C	36	ILE	0	0.018	-0.016	62.642	0.000	0.000	0.000	0.000	0.000	0.000
203	C	37	GLY	0	0.019	0.005	66.045	0.000	0.000	0.000	0.000	0.000	0.000
204	C	38	SER	0	0.010	-0.005	69.204	0.000	0.000	0.000	0.000	0.000	0.000
205	C	39	ASN	0	-0.013	-0.008	70.870	0.000	0.000	0.000	0.000	0.000	0.000
206	C	40	ILE	0	-0.018	0.015	67.103	0.000	0.000	0.000	0.000	0.000	0.000
207	C	41	VAL	0	0.021	0.014	70.337	0.000	0.000	0.000	0.000	0.000	0.000
208	C	42	THR	0	-0.068	-0.042	69.455	0.000	0.000	0.000	0.000	0.000	0.000
209	C	43	SER	0	0.026	0.020	65.991	0.000	0.000	0.000	0.000	0.000	0.000
210	C	44	GLN	0	0.003	0.002	62.884	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	45	THR	0	-0.003	0.001	57.298	0.001	0.001	0.000	0.000	0.000	0.000
212	C	46	ILE	0	-0.012	-0.002	57.278	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	47	TRP	0	0.017	0.018	50.717	0.000	0.000	0.000	0.000	0.000	0.000
214	C	48	GLU	-1	-0.893	-0.963	53.921	-0.018	-0.018	0.000	0.000	0.000	0.000
215	C	49	GLY	0	0.011	0.018	50.019	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	50	LEU	0	0.001	0.001	45.265	0.001	0.001	0.000	0.000	0.000	0.000
217	C	51	TRP	0	-0.006	-0.037	45.129	0.002	0.002	0.000	0.000	0.000	0.000
218	C	52	MET	0	0.002	0.004	49.816	0.001	0.001	0.000	0.000	0.000	0.000
219	C	53	ASN	0	-0.009	0.007	52.710	-0.001	-0.001	0.000	0.000	0.000	0.000
220	C	54	CYS	0	-0.049	-0.009	53.562	0.000	0.000	0.000	0.000	0.000	0.000
221	C	55	VAL	0	0.038	0.024	55.694	0.000	0.000	0.000	0.000	0.000	0.000
222	C	56	VAL	0	0.016	-0.004	56.512	0.000	0.000	0.000	0.000	0.000	0.000
223	C	57	GLN	0	0.013	0.003	59.606	0.001	0.001	0.000	0.000	0.000	0.000
224	C	58	SER	0	-0.024	0.014	62.836	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	59	THR	0	0.058	0.004	63.569	0.000	0.000	0.000	0.000	0.000	0.000
226	C	60	GLY	0	-0.016	-0.007	62.756	0.000	0.000	0.000	0.000	0.000	0.000
227	C	61	GLN	0	-0.034	-0.024	55.420	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	62	MET	0	-0.018	-0.007	51.953	0.001	0.001	0.000	0.000	0.000	0.000
229	C	63	GLN	0	0.002	0.013	57.811	0.000	0.000	0.000	0.000	0.000	0.000
230	C	65	LYS	1	0.999	0.993	56.538	0.019	0.019	0.000	0.000	0.000	0.000
231	C	66	VAL	0	0.045	0.016	53.363	0.000	0.000	0.000	0.000	0.000	0.000
232	C	67	TYR	0	-0.041	-0.023	53.068	0.001	0.001	0.000	0.000	0.000	0.000
233	C	68	ASP	-1	-0.931	-0.959	56.606	-0.021	-0.021	0.000	0.000	0.000	0.000
234	C	69	SER	0	-0.076	-0.016	58.962	0.001	0.001	0.000	0.000	0.000	0.000
235	C	70	LEU	0	-0.022	-0.018	55.052	0.000	0.000	0.000	0.000	0.000	0.000
236	C	71	LEU	0	0.053	-0.005	59.332	0.000	0.000	0.000	0.000	0.000	0.000
237	C	72	ALA	0	-0.012	0.008	61.410	0.000	0.000	0.000	0.000	0.000	0.000
238	C	73	LEU	0	-0.019	-0.003	56.744	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	74	PRO	0	0.009	0.007	55.022	0.001	0.001	0.000	0.000	0.000	0.000
240	C	75	GLN	0	0.047	0.006	55.252	-0.001	-0.001	0.000	0.000	0.000	0.000
241	C	76	ASP	-1	-0.829	-0.924	51.799	-0.015	-0.015	0.000	0.000	0.000	0.000
242	C	77	LEU	0	0.006	-0.015	50.271	-0.001	-0.001	0.000	0.000	0.000	0.000
243	C	78	GLN	0	0.011	0.017	49.903	-0.002	-0.002	0.000	0.000	0.000	0.000
244	C	79	ALA	0	0.013	0.001	49.111	-0.001	-0.001	0.000	0.000	0.000	0.000
245	C	80	ALA	0	0.002	-0.009	46.366	-0.001	-0.001	0.000	0.000	0.000	0.000
246	C	81	ARG	1	0.895	0.965	45.238	0.021	0.021	0.000	0.000	0.000	0.000
247	C	82	ALA	0	0.014	0.012	44.816	-0.002	-0.002	0.000	0.000	0.000	0.000
248	C	83	LEU	0	0.001	-0.003	42.292	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	84	VAL	0	0.044	0.014	40.515	-0.002	-0.002	0.000	0.000	0.000	0.000
250	C	85	ILE	0	0.012	0.009	39.792	-0.003	-0.003	0.000	0.000	0.000	0.000
251	C	86	ILE	0	-0.001	-0.006	38.529	-0.003	-0.003	0.000	0.000	0.000	0.000
252	C	87	SER	0	-0.017	0.008	36.427	-0.003	-0.003	0.000	0.000	0.000	0.000
253	C	88	ILE	0	0.038	0.007	35.216	-0.003	-0.003	0.000	0.000	0.000	0.000
254	C	89	ILE	0	0.003	0.000	34.917	-0.004	-0.004	0.000	0.000	0.000	0.000
255	C	90	VAL	0	0.017	0.009	32.370	-0.004	-0.004	0.000	0.000	0.000	0.000
256	C	91	ALA	0	0.039	0.002	30.844	-0.004	-0.004	0.000	0.000	0.000	0.000
257	C	92	ALA	0	-0.013	0.002	29.962	-0.006	-0.006	0.000	0.000	0.000	0.000
258	C	93	LEU	0	-0.024	-0.010	30.219	-0.006	-0.006	0.000	0.000	0.000	0.000
259	C	94	GLY	0	0.025	0.010	26.979	-0.005	-0.005	0.000	0.000	0.000	0.000
260	C	95	VAL	0	-0.006	-0.013	25.554	-0.010	-0.010	0.000	0.000	0.000	0.000
261	C	96	LEU	0	-0.003	-0.011	25.595	-0.011	-0.011	0.000	0.000	0.000	0.000
262	C	97	LEU	0	-0.035	-0.012	23.464	-0.007	-0.007	0.000	0.000	0.000	0.000
263	C	98	SER	0	-0.048	-0.024	20.983	-0.013	-0.013	0.000	0.000	0.000	0.000
264	C	99	VAL	0	-0.052	-0.011	21.360	-0.015	-0.015	0.000	0.000	0.000	0.000
265	C	100	VAL	0	-0.036	-0.011	22.009	-0.008	-0.008	0.000	0.000	0.000	0.000
266	C	101	GLY	0	0.043	0.035	18.773	0.012	0.012	0.000	0.000	0.000	0.000
267	C	102	GLY	0	-0.074	-0.071	17.400	0.003	0.003	0.000	0.000	0.000	0.000
268	C	103	LYS	1	0.957	0.984	15.081	0.232	0.232	0.000	0.000	0.000	0.000
269	C	104	CYS	0	0.081	0.060	16.425	0.001	0.001	0.000	0.000	0.000	0.000
270	C	105	THR	0	-0.033	-0.059	17.079	-0.007	-0.007	0.000	0.000	0.000	0.000
271	C	106	ASN	0	0.007	0.022	14.557	-0.021	-0.021	0.000	0.000	0.000	0.000
272	C	107	CYS	0	-0.045	-0.035	11.530	-0.048	-0.048	0.000	0.000	0.000	0.000
273	C	108	LEU	0	0.006	0.017	8.256	-0.190	-0.190	0.000	0.000	0.000	0.000
274	C	109	GLU	-1	-0.886	-0.950	9.578	-0.210	-0.210	0.000	0.000	0.000	0.000
275	C	110	ASP	-1	-0.970	-0.986	12.201	-0.197	-0.197	0.000	0.000	0.000	0.000
276	C	111	GLU	-1	-0.964	-0.944	7.082	-1.108	-1.108	0.000	0.000	0.000	0.000
277	C	112	SER	0	0.004	0.001	7.983	0.070	0.070	0.000	0.000	0.000	0.000
278	C	113	ALA	0	0.007	0.002	9.850	0.121	0.121	0.000	0.000	0.000	0.000
279	C	114	LYS	1	0.929	0.991	13.634	0.117	0.117	0.000	0.000	0.000	0.000
280	C	115	ALA	0	0.070	0.039	12.803	-0.011	-0.011	0.000	0.000	0.000	0.000
281	C	116	LYS	1	0.978	0.971	14.941	0.011	0.011	0.000	0.000	0.000	0.000
282	C	117	THR	0	0.026	0.006	18.130	0.011	0.011	0.000	0.000	0.000	0.000
283	C	118	MET	0	0.036	0.021	16.751	0.006	0.006	0.000	0.000	0.000	0.000
284	C	119	ILE	0	0.041	0.034	17.628	0.008	0.008	0.000	0.000	0.000	0.000
285	C	120	VAL	0	-0.028	-0.009	20.957	0.007	0.007	0.000	0.000	0.000	0.000
286	C	121	ALA	0	0.023	0.003	22.693	0.005	0.005	0.000	0.000	0.000	0.000
287	C	122	GLY	0	0.040	0.024	23.116	0.001	0.001	0.000	0.000	0.000	0.000
288	C	123	VAL	0	0.021	-0.002	24.271	0.005	0.005	0.000	0.000	0.000	0.000
289	C	124	VAL	0	-0.047	-0.016	27.101	0.003	0.003	0.000	0.000	0.000	0.000
290	C	125	PHE	0	-0.008	-0.009	24.159	0.002	0.002	0.000	0.000	0.000	0.000
291	C	126	LEU	0	-0.019	-0.004	26.632	0.003	0.003	0.000	0.000	0.000	0.000
292	C	127	LEU	0	-0.018	-0.002	30.013	0.003	0.003	0.000	0.000	0.000	0.000
293	C	128	ALA	0	0.025	0.016	32.256	0.002	0.002	0.000	0.000	0.000	0.000
294	C	129	GLY	0	0.051	0.014	32.541	0.001	0.001	0.000	0.000	0.000	0.000
295	C	130	LEU	0	0.019	0.005	33.906	0.002	0.002	0.000	0.000	0.000	0.000
296	C	131	MET	0	-0.029	-0.029	35.884	0.002	0.002	0.000	0.000	0.000	0.000
297	C	132	VAL	0	-0.069	-0.019	36.116	0.000	0.000	0.000	0.000	0.000	0.000
298	C	133	ILE	0	0.039	0.015	35.955	0.001	0.001	0.000	0.000	0.000	0.000
299	C	134	VAL	0	-0.009	0.039	39.484	0.001	0.001	0.000	0.000	0.000	0.000
300	C	135	PRO	0	0.000	0.014	41.491	0.001	0.001	0.000	0.000	0.000	0.000
301	C	136	VAL	0	0.012	0.002	41.171	0.001	0.001	0.000	0.000	0.000	0.000
302	C	137	SER	0	-0.034	-0.042	41.982	0.000	0.000	0.000	0.000	0.000	0.000
303	C	138	TRP	0	-0.049	-0.023	44.614	0.001	0.001	0.000	0.000	0.000	0.000
304	C	139	THR	0	-0.050	-0.032	46.837	0.001	0.001	0.000	0.000	0.000	0.000
305	C	140	ALA	0	0.049	0.016	47.204	0.000	0.000	0.000	0.000	0.000	0.000
306	C	141	HIS	0	0.008	0.011	49.161	0.000	0.000	0.000	0.000	0.000	0.000
307	C	142	ASN	0	0.013	0.000	50.893	0.001	0.001	0.000	0.000	0.000	0.000
308	C	143	ILE	0	-0.060	-0.016	50.778	0.000	0.000	0.000	0.000	0.000	0.000
309	C	144	ILE	0	0.004	0.004	49.737	0.000	0.000	0.000	0.000	0.000	0.000
310	C	145	GLN	0	-0.045	-0.025	54.107	0.000	0.000	0.000	0.000	0.000	0.000
311	C	146	ASP	-1	-0.838	-0.943	56.461	-0.012	-0.012	0.000	0.000	0.000	0.000
312	C	147	PHE	0	-0.082	-0.032	57.540	0.000	0.000	0.000	0.000	0.000	0.000
313	C	148	TYR	0	-0.023	-0.024	55.198	0.001	0.001	0.000	0.000	0.000	0.000
314	C	149	ASN	0	0.020	0.026	60.634	0.001	0.001	0.000	0.000	0.000	0.000
315	C	150	PRO	0	0.007	0.008	62.467	0.000	0.000	0.000	0.000	0.000	0.000
316	C	151	LEU	0	-0.045	-0.033	65.416	0.000	0.000	0.000	0.000	0.000	0.000
317	C	152	VAL	0	-0.019	0.019	61.939	0.000	0.000	0.000	0.000	0.000	0.000
318	C	153	ALA	0	-0.006	-0.001	64.947	0.000	0.000	0.000	0.000	0.000	0.000
319	C	154	SER	0	-0.066	-0.077	65.225	0.000	0.000	0.000	0.000	0.000	0.000
320	C	155	GLY	0	0.029	0.008	64.375	0.000	0.000	0.000	0.000	0.000	0.000
321	C	156	GLN	0	-0.007	0.037	63.287	-0.001	-0.001	0.000	0.000	0.000	0.000
322	C	157	LYS	1	0.913	0.957	59.174	0.011	0.011	0.000	0.000	0.000	0.000
323	C	158	ARG	1	0.982	1.001	55.973	0.015	0.015	0.000	0.000	0.000	0.000
324	C	159	GLU	-1	-0.941	-0.967	53.827	-0.017	-0.017	0.000	0.000	0.000	0.000
325	C	160	MET	0	-0.001	0.008	48.211	-0.001	-0.001	0.000	0.000	0.000	0.000
326	C	161	GLY	0	0.036	0.013	48.711	0.000	0.000	0.000	0.000	0.000	0.000
327	C	162	ALA	0	0.002	-0.002	45.713	-0.001	-0.001	0.000	0.000	0.000	0.000
328	C	163	SER	0	-0.024	-0.046	43.248	0.000	0.000	0.000	0.000	0.000	0.000
329	C	164	LEU	0	0.063	0.038	42.647	-0.001	-0.001	0.000	0.000	0.000	0.000
330	C	165	TYR	0	0.015	-0.001	42.067	0.000	0.000	0.000	0.000	0.000	0.000
331	C	166	VAL	0	-0.032	-0.001	38.390	-0.001	-0.001	0.000	0.000	0.000	0.000
332	C	167	GLY	0	0.039	0.021	38.007	-0.002	-0.002	0.000	0.000	0.000	0.000
333	C	168	TRP	0	0.007	0.006	38.071	-0.001	-0.001	0.000	0.000	0.000	0.000
334	C	169	ALA	0	-0.010	0.011	35.767	0.000	0.000	0.000	0.000	0.000	0.000
335	C	170	ALA	0	-0.041	-0.035	34.012	-0.002	-0.002	0.000	0.000	0.000	0.000
336	C	171	SER	0	-0.050	-0.046	33.062	-0.002	-0.002	0.000	0.000	0.000	0.000
337	C	172	GLY	0	0.069	0.044	33.429	0.001	0.001	0.000	0.000	0.000	0.000
338	C	173	LEU	0	-0.041	-0.005	29.085	0.000	0.000	0.000	0.000	0.000	0.000
339	C	174	LEU	0	-0.017	-0.001	28.402	-0.005	-0.005	0.000	0.000	0.000	0.000
340	C	175	LEU	0	-0.016	0.012	29.271	0.000	0.000	0.000	0.000	0.000	0.000
341	C	176	LEU	0	-0.004	-0.002	25.494	0.000	0.000	0.000	0.000	0.000	0.000
342	C	177	GLY	0	0.007	-0.013	24.342	-0.002	-0.002	0.000	0.000	0.000	0.000
343	C	178	GLY	0	0.036	0.017	23.686	-0.007	-0.007	0.000	0.000	0.000	0.000
344	C	179	GLY	0	0.013	-0.003	23.734	0.001	0.001	0.000	0.000	0.000	0.000
345	C	180	LEU	0	-0.040	-0.039	20.502	0.005	0.005	0.000	0.000	0.000	0.000
346	C	181	LEU	0	-0.032	-0.004	18.881	-0.006	-0.006	0.000	0.000	0.000	0.000
347	C	182	CYS	0	-0.082	-0.026	19.177	0.000	0.000	0.000	0.000	0.000	0.000
348	C	183	CYS	0	-0.076	-0.020	19.260	0.015	0.015	0.000	0.000	0.000	0.000
349	C	184	SER	0	0.006	0.009	13.521	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(C:998:GLY)