FMO DATABASE

FMODB ID: 6NJ5Z

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:

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

Total energy (hartree)

FMO2-HF: Electronic energy	-4411785.557944
FMO2-HF: Nuclear repulsion	4276175.827341
FMO2-HF: Total energy	-135609.730602
FMO2-MP2: Total energy	-135995.024605

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.
-4.579	-0.176	6.176	-4.277	-6.301	-0.001

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 : -0.006 / q_NPA : -0.017

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	-0.022	-0.019	3.795	1.077	2.375	-0.013	-0.618	-0.667	0.001
4	C	1001	GLY	0	0.050	0.033	4.321	-0.834	-0.640	-0.001	-0.049	-0.145	0.000
5	C	1002	ASN	0	0.001	-0.002	5.094	-0.893	-0.831	-0.001	-0.003	-0.057	0.000
6	C	1003	ILE	0	0.065	0.021	5.089	0.859	0.943	-0.001	0.000	-0.082	0.000
7	C	1004	PHE	0	0.019	0.016	6.509	-0.176	-0.176	0.000	0.000	0.000	0.000
8	C	1005	GLU	-1	-0.815	-0.910	2.949	0.758	1.176	0.088	-0.175	-0.331	-0.001
9	C	1006	MET	0	-0.057	-0.003	2.620	-2.351	-1.333	0.183	-0.440	-0.761	-0.002
10	C	1007	LEU	0	0.023	0.003	3.527	-0.451	-0.425	0.004	0.043	-0.072	0.000
11	C	1008	ARG	1	0.772	0.863	5.860	-0.818	-0.818	0.000	0.000	0.000	0.000
12	C	1009	ILE	0	-0.086	-0.035	2.371	-1.508	-0.468	1.290	-0.961	-1.370	0.001
13	C	1010	ASP	-1	-0.783	-0.870	5.375	-0.505	-0.550	-0.001	-0.003	0.050	0.000
14	C	1011	GLU	-1	-0.831	-0.880	7.599	0.031	0.031	0.000	0.000	0.000	0.000
15	C	1012	GLY	0	-0.038	-0.004	9.262	-0.016	-0.016	0.000	0.000	0.000	0.000
16	C	1013	LEU	0	0.019	-0.004	10.716	0.047	0.047	0.000	0.000	0.000	0.000
17	C	1014	ARG	1	0.824	0.919	13.066	0.035	0.035	0.000	0.000	0.000	0.000
18	C	1015	LEU	0	0.026	0.009	16.742	0.011	0.011	0.000	0.000	0.000	0.000
19	C	1016	LYS	1	0.853	0.926	19.404	-0.012	-0.012	0.000	0.000	0.000	0.000
20	C	1017	ILE	0	-0.038	-0.032	20.726	-0.001	-0.001	0.000	0.000	0.000	0.000
21	C	1018	TYR	0	0.003	-0.006	15.052	-0.005	-0.005	0.000	0.000	0.000	0.000
22	C	1019	LYS	1	0.928	0.974	20.879	0.015	0.015	0.000	0.000	0.000	0.000
23	C	1020	ASP	-1	-0.809	-0.902	18.328	-0.015	-0.015	0.000	0.000	0.000	0.000
24	C	1021	THR	0	-0.014	-0.032	18.050	0.001	0.001	0.000	0.000	0.000	0.000
25	C	1022	GLU	-1	-0.847	-0.907	20.557	-0.005	-0.005	0.000	0.000	0.000	0.000
26	C	1023	GLY	0	-0.033	0.007	22.844	0.003	0.003	0.000	0.000	0.000	0.000
27	C	1024	TYR	0	-0.074	-0.036	22.605	0.004	0.004	0.000	0.000	0.000	0.000
28	C	1025	TYR	0	-0.004	-0.012	23.283	-0.007	-0.007	0.000	0.000	0.000	0.000
29	C	1026	THR	0	0.035	0.029	17.642	0.011	0.011	0.000	0.000	0.000	0.000
30	C	1027	ILE	0	-0.009	-0.005	19.658	-0.011	-0.011	0.000	0.000	0.000	0.000
31	C	1028	GLY	0	0.028	0.012	16.965	0.012	0.012	0.000	0.000	0.000	0.000
32	C	1029	ILE	0	-0.022	-0.019	10.815	-0.025	-0.025	0.000	0.000	0.000	0.000
33	C	1030	GLY	0	0.016	0.009	13.748	0.020	0.020	0.000	0.000	0.000	0.000
34	C	1031	HIS	0	-0.014	-0.009	15.007	-0.005	-0.005	0.000	0.000	0.000	0.000
35	C	1032	LEU	0	-0.010	-0.015	18.113	-0.015	-0.015	0.000	0.000	0.000	0.000
36	C	1033	LEU	0	-0.016	-0.001	20.937	0.003	0.003	0.000	0.000	0.000	0.000
37	C	1034	THR	0	0.029	0.000	24.082	0.000	0.000	0.000	0.000	0.000	0.000
38	C	1035	LYS	1	0.947	0.978	25.619	-0.046	-0.046	0.000	0.000	0.000	0.000
39	C	1036	SER	0	0.013	0.008	27.958	-0.004	-0.004	0.000	0.000	0.000	0.000
40	C	1037	PRO	0	0.029	0.009	29.536	0.000	0.000	0.000	0.000	0.000	0.000
41	C	1038	SER	0	-0.002	-0.013	31.142	-0.002	-0.002	0.000	0.000	0.000	0.000
42	C	1039	LEU	0	0.047	0.017	30.109	0.003	0.003	0.000	0.000	0.000	0.000
43	C	1040	ASN	0	0.007	-0.008	30.993	0.002	0.002	0.000	0.000	0.000	0.000
44	C	1041	ALA	0	0.053	0.027	31.712	0.003	0.003	0.000	0.000	0.000	0.000
45	C	1042	ALA	0	-0.009	-0.001	26.959	0.004	0.004	0.000	0.000	0.000	0.000
46	C	1043	LYS	1	0.946	0.964	27.729	-0.008	-0.008	0.000	0.000	0.000	0.000
47	C	1044	SER	0	0.042	0.036	29.590	0.002	0.002	0.000	0.000	0.000	0.000
48	C	1045	GLU	-1	-0.811	-0.905	27.289	0.052	0.052	0.000	0.000	0.000	0.000
49	C	1046	LEU	0	-0.022	0.001	23.915	0.006	0.006	0.000	0.000	0.000	0.000
50	C	1047	ASP	-1	-0.823	-0.918	26.641	0.041	0.041	0.000	0.000	0.000	0.000
51	C	1048	LYS	1	0.763	0.879	29.091	-0.051	-0.051	0.000	0.000	0.000	0.000
52	C	1049	ALA	0	-0.020	-0.004	23.804	0.004	0.004	0.000	0.000	0.000	0.000
53	C	1050	ILE	0	-0.061	-0.025	23.289	0.008	0.008	0.000	0.000	0.000	0.000
54	C	1051	GLY	0	0.037	0.022	26.567	0.002	0.002	0.000	0.000	0.000	0.000
55	C	1052	ARG	1	0.801	0.879	25.343	-0.058	-0.058	0.000	0.000	0.000	0.000
56	C	1053	ASN	0	-0.019	0.003	31.515	-0.001	-0.001	0.000	0.000	0.000	0.000
57	C	1054	THR	0	-0.016	0.006	26.203	-0.003	-0.003	0.000	0.000	0.000	0.000
58	C	1055	ASN	0	-0.015	-0.029	28.382	-0.002	-0.002	0.000	0.000	0.000	0.000
59	C	1056	GLY	0	-0.020	0.000	29.092	-0.005	-0.005	0.000	0.000	0.000	0.000
60	C	1057	VAL	0	-0.005	-0.005	23.916	-0.003	-0.003	0.000	0.000	0.000	0.000
61	C	1058	ILE	0	0.042	0.028	19.300	0.002	0.002	0.000	0.000	0.000	0.000
62	C	1059	THR	0	0.001	-0.021	20.896	-0.001	-0.001	0.000	0.000	0.000	0.000
63	C	1060	LYS	1	0.996	0.975	14.377	-0.051	-0.051	0.000	0.000	0.000	0.000
64	C	1061	ASP	-1	-0.818	-0.912	16.231	0.179	0.179	0.000	0.000	0.000	0.000
65	C	1062	GLU	-1	-0.728	-0.835	18.224	0.090	0.090	0.000	0.000	0.000	0.000
66	C	1063	ALA	0	-0.001	0.000	16.016	0.004	0.004	0.000	0.000	0.000	0.000
67	C	1064	GLU	-1	-0.776	-0.873	11.653	0.399	0.399	0.000	0.000	0.000	0.000
68	C	1065	LYS	1	0.808	0.919	15.366	-0.157	-0.157	0.000	0.000	0.000	0.000
69	C	1066	LEU	0	0.031	0.024	18.332	0.007	0.007	0.000	0.000	0.000	0.000
70	C	1067	PHE	0	-0.004	0.022	8.837	0.014	0.014	0.000	0.000	0.000	0.000
71	C	1068	ASN	0	-0.045	-0.054	13.549	0.047	0.047	0.000	0.000	0.000	0.000
72	C	1069	GLN	0	0.019	0.017	15.518	-0.005	-0.005	0.000	0.000	0.000	0.000
73	C	1070	ASP	-1	-0.819	-0.884	15.945	0.139	0.139	0.000	0.000	0.000	0.000
74	C	1071	VAL	0	-0.040	-0.016	11.807	-0.001	-0.001	0.000	0.000	0.000	0.000
75	C	1072	ASP	-1	-0.844	-0.905	14.991	0.198	0.198	0.000	0.000	0.000	0.000
76	C	1073	ALA	0	-0.008	-0.011	18.071	-0.018	-0.018	0.000	0.000	0.000	0.000
77	C	1074	ALA	0	-0.007	0.003	15.767	-0.016	-0.016	0.000	0.000	0.000	0.000
78	C	1075	VAL	0	-0.001	-0.009	15.671	-0.013	-0.013	0.000	0.000	0.000	0.000
79	C	1076	ARG	1	0.828	0.898	18.226	-0.181	-0.181	0.000	0.000	0.000	0.000
80	C	1077	GLY	0	0.029	0.007	21.029	-0.017	-0.017	0.000	0.000	0.000	0.000
81	C	1078	ILE	0	-0.033	-0.025	16.932	-0.016	-0.016	0.000	0.000	0.000	0.000
82	C	1079	LEU	0	-0.072	-0.044	21.005	-0.015	-0.015	0.000	0.000	0.000	0.000
83	C	1080	ARG	1	0.843	0.906	23.565	-0.114	-0.114	0.000	0.000	0.000	0.000
84	C	1081	ASN	0	0.010	0.018	24.400	-0.014	-0.014	0.000	0.000	0.000	0.000
85	C	1082	ALA	0	0.025	0.009	26.394	0.004	0.004	0.000	0.000	0.000	0.000
86	C	1083	LYS	1	0.799	0.887	25.954	-0.055	-0.055	0.000	0.000	0.000	0.000
87	C	1084	LEU	0	0.017	-0.003	19.793	-0.002	-0.002	0.000	0.000	0.000	0.000
88	C	1085	LYS	1	0.884	0.955	22.334	-0.130	-0.130	0.000	0.000	0.000	0.000
89	C	1086	PRO	0	0.034	0.009	23.902	0.010	0.010	0.000	0.000	0.000	0.000
90	C	1087	VAL	0	-0.016	0.008	20.576	0.001	0.001	0.000	0.000	0.000	0.000
91	C	1088	TYR	0	0.029	0.024	15.883	0.010	0.010	0.000	0.000	0.000	0.000
92	C	1089	ASP	-1	-0.791	-0.896	19.603	0.178	0.178	0.000	0.000	0.000	0.000
93	C	1090	SER	0	-0.099	-0.060	22.151	0.003	0.003	0.000	0.000	0.000	0.000
94	C	1091	LEU	0	-0.031	-0.016	16.534	-0.009	-0.009	0.000	0.000	0.000	0.000
95	C	1092	ASP	-1	-0.802	-0.881	13.786	0.321	0.321	0.000	0.000	0.000	0.000
96	C	1093	ALA	0	0.041	-0.012	13.117	0.003	0.003	0.000	0.000	0.000	0.000
97	C	1094	VAL	0	0.009	0.019	8.520	0.095	0.095	0.000	0.000	0.000	0.000
98	C	1095	ARG	1	0.847	0.904	10.583	-0.127	-0.127	0.000	0.000	0.000	0.000
99	C	1096	ARG	1	0.856	0.950	13.027	-0.300	-0.300	0.000	0.000	0.000	0.000
100	C	1097	ALA	0	0.005	0.002	8.713	-0.029	-0.029	0.000	0.000	0.000	0.000
101	C	1098	ALA	0	0.021	0.013	10.000	-0.050	-0.050	0.000	0.000	0.000	0.000
102	C	1099	LEU	0	-0.026	-0.015	10.855	-0.073	-0.073	0.000	0.000	0.000	0.000
103	C	1100	ILE	0	0.003	-0.006	12.324	-0.037	-0.037	0.000	0.000	0.000	0.000
104	C	1101	ASN	0	-0.032	-0.017	7.759	-0.052	-0.052	0.000	0.000	0.000	0.000
105	C	1102	MET	0	-0.021	-0.010	11.430	-0.043	-0.043	0.000	0.000	0.000	0.000
106	C	1103	VAL	0	-0.056	-0.039	14.635	-0.021	-0.021	0.000	0.000	0.000	0.000
107	C	1104	PHE	0	-0.015	0.009	12.714	0.004	0.004	0.000	0.000	0.000	0.000
108	C	1105	GLN	0	-0.006	0.012	13.624	-0.020	-0.020	0.000	0.000	0.000	0.000
109	C	1106	MET	0	-0.069	-0.031	15.304	-0.016	-0.016	0.000	0.000	0.000	0.000
110	C	1107	GLY	0	0.054	0.029	18.807	0.010	0.010	0.000	0.000	0.000	0.000
111	C	1108	GLU	-1	-0.783	-0.868	20.365	0.102	0.102	0.000	0.000	0.000	0.000
112	C	1109	THR	0	-0.015	-0.029	22.145	0.001	0.001	0.000	0.000	0.000	0.000
113	C	1110	GLY	0	-0.003	0.006	22.736	-0.006	-0.006	0.000	0.000	0.000	0.000
114	C	1111	VAL	0	0.033	0.015	18.241	-0.009	-0.009	0.000	0.000	0.000	0.000
115	C	1112	ALA	0	0.004	0.001	21.487	-0.003	-0.003	0.000	0.000	0.000	0.000
116	C	1113	GLY	0	0.013	0.023	24.803	-0.004	-0.004	0.000	0.000	0.000	0.000
117	C	1114	PHE	0	0.005	0.010	23.416	-0.006	-0.006	0.000	0.000	0.000	0.000
118	C	1115	THR	0	0.029	0.000	24.799	0.007	0.007	0.000	0.000	0.000	0.000
119	C	1116	ASN	0	0.022	0.011	26.568	0.008	0.008	0.000	0.000	0.000	0.000
120	C	1117	SER	0	0.049	0.010	21.574	-0.001	-0.001	0.000	0.000	0.000	0.000
121	C	1118	LEU	0	0.033	0.022	20.672	0.004	0.004	0.000	0.000	0.000	0.000
122	C	1119	ARG	1	1.000	0.996	23.088	-0.036	-0.036	0.000	0.000	0.000	0.000
123	C	1120	MET	0	-0.046	-0.015	23.698	0.000	0.000	0.000	0.000	0.000	0.000
124	C	1121	LEU	0	0.020	0.009	18.503	-0.004	-0.004	0.000	0.000	0.000	0.000
125	C	1122	GLN	0	-0.021	0.003	21.657	0.004	0.004	0.000	0.000	0.000	0.000
126	C	1123	GLN	0	-0.029	-0.016	23.658	0.004	0.004	0.000	0.000	0.000	0.000
127	C	1124	LYS	1	0.938	0.973	20.417	-0.125	-0.125	0.000	0.000	0.000	0.000
128	C	1125	ARG	1	0.853	0.910	22.544	-0.021	-0.021	0.000	0.000	0.000	0.000
129	C	1126	TRP	0	0.032	-0.001	18.341	0.000	0.000	0.000	0.000	0.000	0.000
130	C	1127	ASP	-1	-0.893	-0.944	19.797	-0.034	-0.034	0.000	0.000	0.000	0.000
131	C	1128	GLU	-1	-0.805	-0.880	21.857	-0.001	-0.001	0.000	0.000	0.000	0.000
132	C	1129	ALA	0	0.021	0.004	20.292	-0.004	-0.004	0.000	0.000	0.000	0.000
133	C	1130	ALA	0	0.004	0.004	17.688	-0.004	-0.004	0.000	0.000	0.000	0.000
134	C	1131	VAL	0	-0.012	-0.008	18.978	-0.013	-0.013	0.000	0.000	0.000	0.000
135	C	1132	ASN	0	-0.066	-0.041	21.842	-0.008	-0.008	0.000	0.000	0.000	0.000
136	C	1133	LEU	0	0.009	0.004	16.971	0.001	0.001	0.000	0.000	0.000	0.000
137	C	1134	ALA	0	0.011	0.004	19.364	-0.006	-0.006	0.000	0.000	0.000	0.000
138	C	1135	LYS	1	0.884	0.967	20.212	0.029	0.029	0.000	0.000	0.000	0.000
139	C	1136	SER	0	0.025	0.011	20.789	0.010	0.010	0.000	0.000	0.000	0.000
140	C	1137	ARG	1	0.912	0.917	22.360	0.003	0.003	0.000	0.000	0.000	0.000
141	C	1138	TRP	0	0.007	-0.003	13.542	-0.010	-0.010	0.000	0.000	0.000	0.000
142	C	1139	TYR	0	0.014	0.003	16.639	-0.024	-0.024	0.000	0.000	0.000	0.000
143	C	1140	ASN	0	-0.058	-0.045	18.788	-0.021	-0.021	0.000	0.000	0.000	0.000
144	C	1141	GLN	0	0.027	0.048	20.089	0.000	0.000	0.000	0.000	0.000	0.000
145	C	1142	THR	0	-0.017	-0.011	14.811	0.002	0.002	0.000	0.000	0.000	0.000
146	C	1143	PRO	0	0.083	0.044	15.506	-0.018	-0.018	0.000	0.000	0.000	0.000
147	C	1144	ASN	0	-0.034	-0.034	12.221	0.024	0.024	0.000	0.000	0.000	0.000
148	C	1145	ARG	1	0.855	0.902	9.918	-0.011	-0.011	0.000	0.000	0.000	0.000
149	C	1146	ALA	0	0.037	0.040	11.145	0.004	0.004	0.000	0.000	0.000	0.000
150	C	1147	LYS	1	0.946	0.967	12.856	0.294	0.294	0.000	0.000	0.000	0.000
151	C	1148	ARG	1	0.847	0.931	6.219	0.719	0.719	0.000	0.000	0.000	0.000
152	C	1149	VAL	0	0.045	0.035	9.146	0.045	0.045	0.000	0.000	0.000	0.000
153	C	1150	ILE	0	0.007	0.008	10.576	0.058	0.058	0.000	0.000	0.000	0.000
154	C	1151	THR	0	-0.028	-0.027	9.708	0.018	0.018	0.000	0.000	0.000	0.000
155	C	1152	THR	0	-0.015	-0.013	7.880	0.012	0.012	0.000	0.000	0.000	0.000
156	C	1153	PHE	0	-0.007	-0.012	10.024	0.082	0.082	0.000	0.000	0.000	0.000
157	C	1154	ARG	1	0.894	0.958	13.540	0.121	0.121	0.000	0.000	0.000	0.000
158	C	1155	THR	0	-0.006	-0.012	11.282	0.031	0.031	0.000	0.000	0.000	0.000
159	C	1156	GLY	0	0.001	0.007	11.717	0.018	0.018	0.000	0.000	0.000	0.000
160	C	1157	THR	0	0.004	-0.028	9.336	0.112	0.112	0.000	0.000	0.000	0.000
161	C	1158	TRP	0	-0.008	-0.001	3.858	0.196	0.373	0.000	-0.030	-0.147	0.000
162	C	1159	ASP	-1	-0.780	-0.856	5.652	-0.773	-0.773	0.000	0.000	0.000	0.000
163	C	1160	ALA	0	-0.119	-0.066	6.886	-0.232	-0.232	0.000	0.000	0.000	0.000
164	C	1161	TYR	0	-0.087	-0.073	1.937	-0.713	-1.295	4.613	-1.769	-2.263	0.001
165	C	1162	LYS	1	0.969	0.990	3.924	0.910	0.994	0.000	-0.070	-0.014	0.000
166	C	1163	GLY	0	0.082	0.048	3.520	0.650	0.816	0.002	-0.038	-0.130	0.000
167	C	1	MET	0	-0.016	0.000	3.624	-0.382	0.081	0.013	-0.164	-0.312	-0.001
168	C	2	ALA	0	0.026	0.009	6.294	0.128	0.128	0.000	0.000	0.000	0.000
169	C	3	SER	0	-0.009	-0.003	8.221	0.072	0.072	0.000	0.000	0.000	0.000
170	C	4	MET	0	-0.060	-0.033	9.584	0.060	0.060	0.000	0.000	0.000	0.000
171	C	5	GLY	0	0.001	0.005	11.212	0.035	0.035	0.000	0.000	0.000	0.000
172	C	6	LEU	0	0.032	0.008	13.068	0.015	0.015	0.000	0.000	0.000	0.000
173	C	7	GLN	0	0.070	0.030	13.279	0.031	0.031	0.000	0.000	0.000	0.000
174	C	8	VAL	0	-0.001	-0.001	14.606	0.004	0.004	0.000	0.000	0.000	0.000
175	C	9	MET	0	0.030	0.009	17.407	0.010	0.010	0.000	0.000	0.000	0.000
176	C	10	GLY	0	0.022	0.012	19.482	0.012	0.012	0.000	0.000	0.000	0.000
177	C	11	ILE	0	0.062	0.018	18.910	0.009	0.009	0.000	0.000	0.000	0.000
178	C	12	ALA	0	-0.036	-0.001	21.689	0.007	0.007	0.000	0.000	0.000	0.000
179	C	13	LEU	0	-0.022	-0.010	23.480	0.008	0.008	0.000	0.000	0.000	0.000
180	C	14	ALA	0	0.037	0.025	25.020	0.007	0.007	0.000	0.000	0.000	0.000
181	C	15	VAL	0	0.008	0.002	25.215	0.006	0.006	0.000	0.000	0.000	0.000
182	C	16	LEU	0	-0.020	-0.006	27.367	0.005	0.005	0.000	0.000	0.000	0.000
183	C	17	GLY	0	0.048	0.008	29.497	0.005	0.005	0.000	0.000	0.000	0.000
184	C	18	TRP	0	-0.016	-0.020	30.516	0.003	0.003	0.000	0.000	0.000	0.000
185	C	19	LEU	0	0.002	-0.013	30.783	0.004	0.004	0.000	0.000	0.000	0.000
186	C	20	ALA	0	-0.014	0.008	33.576	0.004	0.004	0.000	0.000	0.000	0.000
187	C	21	VAL	0	0.039	0.009	34.765	0.004	0.004	0.000	0.000	0.000	0.000
188	C	22	MET	0	-0.015	0.001	34.317	0.004	0.004	0.000	0.000	0.000	0.000
189	C	23	LEU	0	-0.013	0.006	37.879	0.002	0.002	0.000	0.000	0.000	0.000
190	C	24	CYS	0	-0.088	-0.041	39.464	0.003	0.003	0.000	0.000	0.000	0.000
191	C	25	CYS	0	-0.028	0.004	40.972	0.003	0.003	0.000	0.000	0.000	0.000
192	C	26	ALA	0	0.004	0.002	42.314	0.002	0.002	0.000	0.000	0.000	0.000
193	C	27	LEU	0	-0.014	0.000	42.908	0.001	0.001	0.000	0.000	0.000	0.000
194	C	28	PRO	0	-0.021	-0.012	45.802	0.001	0.001	0.000	0.000	0.000	0.000
195	C	29	MET	0	-0.019	-0.027	46.875	0.001	0.001	0.000	0.000	0.000	0.000
196	C	30	TRP	0	-0.001	0.018	43.911	0.000	0.000	0.000	0.000	0.000	0.000
197	C	31	ARG	1	0.877	0.927	48.917	0.019	0.019	0.000	0.000	0.000	0.000
198	C	32	VAL	0	-0.023	-0.007	51.810	0.000	0.000	0.000	0.000	0.000	0.000
199	C	33	THR	0	0.023	0.018	54.501	0.001	0.001	0.000	0.000	0.000	0.000
200	C	34	ALA	0	0.047	0.018	58.296	0.000	0.000	0.000	0.000	0.000	0.000
201	C	35	PHE	0	-0.014	-0.002	60.461	0.001	0.001	0.000	0.000	0.000	0.000
202	C	36	ILE	0	0.037	-0.006	62.568	0.000	0.000	0.000	0.000	0.000	0.000
203	C	37	GLY	0	0.017	0.004	66.044	0.000	0.000	0.000	0.000	0.000	0.000
204	C	38	SER	0	0.006	-0.007	69.203	0.000	0.000	0.000	0.000	0.000	0.000
205	C	39	ASN	0	-0.017	-0.009	70.870	0.000	0.000	0.000	0.000	0.000	0.000
206	C	40	ILE	0	-0.020	0.013	67.008	0.000	0.000	0.000	0.000	0.000	0.000
207	C	41	VAL	0	0.012	0.009	70.337	0.000	0.000	0.000	0.000	0.000	0.000
208	C	42	THR	0	-0.052	-0.029	69.412	0.000	0.000	0.000	0.000	0.000	0.000
209	C	43	SER	0	0.044	0.028	65.907	0.000	0.000	0.000	0.000	0.000	0.000
210	C	44	GLN	0	-0.036	-0.020	62.824	-0.001	-0.001	0.000	0.000	0.000	0.000
211	C	45	THR	0	-0.011	-0.003	57.287	0.000	0.000	0.000	0.000	0.000	0.000
212	C	46	ILE	0	-0.018	-0.006	57.330	-0.001	-0.001	0.000	0.000	0.000	0.000
213	C	47	TRP	0	0.028	0.019	50.583	0.000	0.000	0.000	0.000	0.000	0.000
214	C	48	GLU	-1	-0.764	-0.874	53.920	-0.019	-0.019	0.000	0.000	0.000	0.000
215	C	49	GLY	0	0.030	0.029	50.018	-0.001	-0.001	0.000	0.000	0.000	0.000
216	C	50	LEU	0	0.008	0.013	45.297	0.001	0.001	0.000	0.000	0.000	0.000
217	C	51	TRP	0	0.025	-0.022	45.309	0.002	0.002	0.000	0.000	0.000	0.000
218	C	52	MET	0	0.005	0.002	49.664	0.001	0.001	0.000	0.000	0.000	0.000
219	C	53	ASN	0	-0.025	0.000	52.709	0.000	0.000	0.000	0.000	0.000	0.000
220	C	54	CYS	0	-0.048	-0.015	53.500	0.000	0.000	0.000	0.000	0.000	0.000
221	C	55	VAL	0	0.040	0.025	55.693	0.000	0.000	0.000	0.000	0.000	0.000
222	C	56	VAL	0	0.015	-0.002	56.478	0.000	0.000	0.000	0.000	0.000	0.000
223	C	57	GLN	0	0.038	0.016	59.605	0.001	0.001	0.000	0.000	0.000	0.000
224	C	58	SER	0	-0.010	0.033	62.835	-0.001	-0.001	0.000	0.000	0.000	0.000
225	C	59	THR	0	0.047	-0.016	63.656	0.000	0.000	0.000	0.000	0.000	0.000
226	C	60	GLY	0	-0.006	0.000	62.753	0.000	0.000	0.000	0.000	0.000	0.000
227	C	61	GLN	0	-0.038	-0.023	55.557	-0.001	-0.001	0.000	0.000	0.000	0.000
228	C	62	MET	0	-0.015	-0.008	51.882	0.001	0.001	0.000	0.000	0.000	0.000
229	C	63	GLN	0	0.000	0.013	57.810	0.000	0.000	0.000	0.000	0.000	0.000
230	C	65	LYS	1	0.917	0.939	56.537	0.020	0.020	0.000	0.000	0.000	0.000
231	C	66	VAL	0	0.020	0.008	53.249	0.000	0.000	0.000	0.000	0.000	0.000
232	C	67	TYR	0	-0.039	-0.030	52.611	0.001	0.001	0.000	0.000	0.000	0.000
233	C	68	ASP	-1	-0.862	-0.912	56.605	-0.020	-0.020	0.000	0.000	0.000	0.000
234	C	69	SER	0	-0.080	-0.030	58.961	0.001	0.001	0.000	0.000	0.000	0.000
235	C	70	LEU	0	0.004	0.014	55.172	0.000	0.000	0.000	0.000	0.000	0.000
236	C	71	LEU	0	0.054	-0.003	59.331	0.000	0.000	0.000	0.000	0.000	0.000
237	C	72	ALA	0	-0.011	0.005	61.409	0.000	0.000	0.000	0.000	0.000	0.000
238	C	73	LEU	0	-0.024	-0.013	56.288	-0.001	-0.001	0.000	0.000	0.000	0.000
239	C	74	PRO	0	0.020	0.016	55.011	0.001	0.001	0.000	0.000	0.000	0.000
240	C	75	GLN	0	0.027	0.002	55.165	-0.001	-0.001	0.000	0.000	0.000	0.000
241	C	76	ASP	-1	-0.840	-0.932	51.854	-0.015	-0.015	0.000	0.000	0.000	0.000
242	C	77	LEU	0	0.016	-0.009	50.269	-0.001	-0.001	0.000	0.000	0.000	0.000
243	C	78	GLN	0	0.008	0.010	49.902	-0.002	-0.002	0.000	0.000	0.000	0.000
244	C	79	ALA	0	0.018	0.008	49.141	-0.001	-0.001	0.000	0.000	0.000	0.000
245	C	80	ALA	0	0.009	-0.007	46.360	-0.001	-0.001	0.000	0.000	0.000	0.000
246	C	81	ARG	1	0.857	0.947	45.237	0.021	0.021	0.000	0.000	0.000	0.000
247	C	82	ALA	0	0.004	0.008	44.815	-0.002	-0.002	0.000	0.000	0.000	0.000
248	C	83	LEU	0	-0.006	-0.003	42.445	-0.001	-0.001	0.000	0.000	0.000	0.000
249	C	84	VAL	0	0.040	0.012	40.636	-0.002	-0.002	0.000	0.000	0.000	0.000
250	C	85	ILE	0	0.016	0.010	39.791	-0.003	-0.003	0.000	0.000	0.000	0.000
251	C	86	ILE	0	-0.002	-0.008	38.650	-0.003	-0.003	0.000	0.000	0.000	0.000
252	C	87	SER	0	-0.011	0.002	36.447	-0.003	-0.003	0.000	0.000	0.000	0.000
253	C	88	ILE	0	0.012	0.001	35.215	-0.004	-0.004	0.000	0.000	0.000	0.000
254	C	89	ILE	0	0.009	0.005	34.917	-0.004	-0.004	0.000	0.000	0.000	0.000
255	C	90	VAL	0	0.013	0.006	32.470	-0.004	-0.004	0.000	0.000	0.000	0.000
256	C	91	ALA	0	0.040	0.005	30.842	-0.004	-0.004	0.000	0.000	0.000	0.000
257	C	92	ALA	0	-0.006	0.004	29.961	-0.006	-0.006	0.000	0.000	0.000	0.000
258	C	93	LEU	0	-0.021	-0.011	30.218	-0.006	-0.006	0.000	0.000	0.000	0.000
259	C	94	GLY	0	0.027	0.011	26.977	-0.005	-0.005	0.000	0.000	0.000	0.000
260	C	95	VAL	0	-0.010	-0.015	25.553	-0.010	-0.010	0.000	0.000	0.000	0.000
261	C	96	LEU	0	-0.012	-0.011	25.594	-0.011	-0.011	0.000	0.000	0.000	0.000
262	C	97	LEU	0	-0.027	-0.009	23.456	-0.007	-0.007	0.000	0.000	0.000	0.000
263	C	98	SER	0	-0.057	-0.026	20.973	-0.013	-0.013	0.000	0.000	0.000	0.000
264	C	99	VAL	0	-0.049	-0.018	21.359	-0.015	-0.015	0.000	0.000	0.000	0.000
265	C	100	VAL	0	-0.036	-0.007	21.926	-0.007	-0.007	0.000	0.000	0.000	0.000
266	C	101	GLY	0	0.033	0.032	18.772	0.012	0.012	0.000	0.000	0.000	0.000
267	C	102	GLY	0	-0.049	-0.045	17.397	0.003	0.003	0.000	0.000	0.000	0.000
268	C	103	LYS	1	0.951	0.973	14.952	0.225	0.225	0.000	0.000	0.000	0.000
269	C	104	CYS	0	0.070	0.051	16.424	-0.002	-0.002	0.000	0.000	0.000	0.000
270	C	105	THR	0	-0.032	-0.047	17.076	-0.008	-0.008	0.000	0.000	0.000	0.000
271	C	106	ASN	0	0.024	0.028	14.121	-0.033	-0.033	0.000	0.000	0.000	0.000
272	C	107	CYS	0	-0.054	-0.042	11.482	-0.035	-0.035	0.000	0.000	0.000	0.000
273	C	108	LEU	0	0.002	0.016	8.139	-0.186	-0.186	0.000	0.000	0.000	0.000
274	C	109	GLU	-1	-0.887	-0.951	9.578	-0.198	-0.198	0.000	0.000	0.000	0.000
275	C	110	ASP	-1	-0.839	-0.914	12.201	-0.158	-0.158	0.000	0.000	0.000	0.000
276	C	111	GLU	-1	-0.918	-0.925	6.889	-1.218	-1.218	0.000	0.000	0.000	0.000
277	C	112	SER	0	-0.021	-0.009	7.909	0.058	0.058	0.000	0.000	0.000	0.000
278	C	113	ALA	0	0.007	-0.001	9.848	0.118	0.118	0.000	0.000	0.000	0.000
279	C	114	LYS	1	0.798	0.901	13.631	0.141	0.141	0.000	0.000	0.000	0.000
280	C	115	ALA	0	0.073	0.041	12.783	-0.011	-0.011	0.000	0.000	0.000	0.000
281	C	116	LYS	1	0.977	0.972	14.939	0.014	0.014	0.000	0.000	0.000	0.000
282	C	117	THR	0	0.030	0.009	18.128	0.012	0.012	0.000	0.000	0.000	0.000
283	C	118	MET	0	0.038	0.023	16.767	0.006	0.006	0.000	0.000	0.000	0.000
284	C	119	ILE	0	0.026	0.026	17.525	0.008	0.008	0.000	0.000	0.000	0.000
285	C	120	VAL	0	-0.028	-0.009	20.955	0.007	0.007	0.000	0.000	0.000	0.000
286	C	121	ALA	0	0.027	0.008	22.649	0.005	0.005	0.000	0.000	0.000	0.000
287	C	122	GLY	0	0.039	0.023	23.123	0.001	0.001	0.000	0.000	0.000	0.000
288	C	123	VAL	0	0.010	-0.007	24.269	0.005	0.005	0.000	0.000	0.000	0.000
289	C	124	VAL	0	-0.053	-0.017	27.099	0.003	0.003	0.000	0.000	0.000	0.000
290	C	125	PHE	0	0.005	-0.007	24.329	0.002	0.002	0.000	0.000	0.000	0.000
291	C	126	LEU	0	-0.014	-0.003	26.544	0.003	0.003	0.000	0.000	0.000	0.000
292	C	127	LEU	0	-0.007	0.001	30.011	0.003	0.003	0.000	0.000	0.000	0.000
293	C	128	ALA	0	0.030	0.019	32.236	0.002	0.002	0.000	0.000	0.000	0.000
294	C	129	GLY	0	0.062	0.023	32.538	0.001	0.001	0.000	0.000	0.000	0.000
295	C	130	LEU	0	0.016	0.006	33.903	0.002	0.002	0.000	0.000	0.000	0.000
296	C	131	MET	0	-0.042	-0.031	35.882	0.002	0.002	0.000	0.000	0.000	0.000
297	C	132	VAL	0	-0.057	-0.017	36.168	0.000	0.000	0.000	0.000	0.000	0.000
298	C	133	ILE	0	0.023	0.010	36.039	0.001	0.001	0.000	0.000	0.000	0.000
299	C	134	VAL	0	-0.006	0.013	39.482	0.001	0.001	0.000	0.000	0.000	0.000
300	C	135	PRO	0	0.002	0.017	41.531	0.001	0.001	0.000	0.000	0.000	0.000
301	C	136	VAL	0	0.013	0.018	41.160	0.001	0.001	0.000	0.000	0.000	0.000
302	C	137	SER	0	0.002	0.004	42.004	0.000	0.000	0.000	0.000	0.000	0.000
303	C	138	TRP	0	-0.040	-0.020	44.612	0.001	0.001	0.000	0.000	0.000	0.000
304	C	139	THR	0	-0.045	-0.049	46.919	0.001	0.001	0.000	0.000	0.000	0.000
305	C	140	ALA	0	0.043	0.016	47.152	0.000	0.000	0.000	0.000	0.000	0.000
306	C	141	HIS	0	-0.014	0.005	49.160	0.000	0.000	0.000	0.000	0.000	0.000
307	C	142	ASN	0	-0.005	-0.014	50.891	0.001	0.001	0.000	0.000	0.000	0.000
308	C	143	ILE	0	-0.049	-0.010	50.748	0.000	0.000	0.000	0.000	0.000	0.000
309	C	144	ILE	0	0.029	0.014	49.781	0.000	0.000	0.000	0.000	0.000	0.000
310	C	145	GLN	0	-0.029	-0.015	54.107	0.001	0.001	0.000	0.000	0.000	0.000
311	C	146	ASP	-1	-0.830	-0.935	56.460	-0.013	-0.013	0.000	0.000	0.000	0.000
312	C	147	PHE	0	-0.030	-0.023	57.512	0.000	0.000	0.000	0.000	0.000	0.000
313	C	148	TYR	0	0.002	-0.012	55.260	0.001	0.001	0.000	0.000	0.000	0.000
314	C	149	ASN	0	0.011	0.023	60.610	0.001	0.001	0.000	0.000	0.000	0.000
315	C	150	PRO	0	0.004	0.004	62.466	0.000	0.000	0.000	0.000	0.000	0.000
316	C	151	LEU	0	-0.033	-0.023	65.424	0.000	0.000	0.000	0.000	0.000	0.000
317	C	152	VAL	0	-0.032	0.009	62.007	0.000	0.000	0.000	0.000	0.000	0.000
318	C	153	ALA	0	0.030	0.015	64.947	0.000	0.000	0.000	0.000	0.000	0.000
319	C	154	SER	0	-0.020	-0.020	65.225	0.000	0.000	0.000	0.000	0.000	0.000
320	C	155	GLY	0	0.028	-0.014	64.386	0.000	0.000	0.000	0.000	0.000	0.000
321	C	156	GLN	0	-0.053	-0.003	63.188	0.000	0.000	0.000	0.000	0.000	0.000
322	C	157	LYS	1	0.828	0.941	59.154	0.012	0.012	0.000	0.000	0.000	0.000
323	C	158	ARG	1	0.878	0.935	56.225	0.016	0.016	0.000	0.000	0.000	0.000
324	C	159	GLU	-1	-0.932	-0.964	53.867	-0.018	-0.018	0.000	0.000	0.000	0.000
325	C	160	MET	0	-0.005	0.009	47.941	-0.001	-0.001	0.000	0.000	0.000	0.000
326	C	161	GLY	0	0.033	0.008	48.727	0.000	0.000	0.000	0.000	0.000	0.000
327	C	162	ALA	0	0.009	-0.006	45.671	-0.001	-0.001	0.000	0.000	0.000	0.000
328	C	163	SER	0	-0.017	-0.027	43.247	0.000	0.000	0.000	0.000	0.000	0.000
329	C	164	LEU	0	0.064	0.039	42.646	-0.001	-0.001	0.000	0.000	0.000	0.000
330	C	165	TYR	0	0.020	0.000	42.152	0.000	0.000	0.000	0.000	0.000	0.000
331	C	166	VAL	0	-0.032	-0.004	38.427	-0.001	-0.001	0.000	0.000	0.000	0.000
332	C	167	GLY	0	0.048	0.024	38.007	-0.002	-0.002	0.000	0.000	0.000	0.000
333	C	168	TRP	0	-0.012	-0.003	38.071	-0.001	-0.001	0.000	0.000	0.000	0.000
334	C	169	ALA	0	-0.001	0.015	35.805	0.000	0.000	0.000	0.000	0.000	0.000
335	C	170	ALA	0	-0.041	-0.034	34.012	-0.003	-0.003	0.000	0.000	0.000	0.000
336	C	171	SER	0	-0.048	-0.052	33.061	-0.002	-0.002	0.000	0.000	0.000	0.000
337	C	172	GLY	0	0.062	0.042	33.429	0.001	0.001	0.000	0.000	0.000	0.000
338	C	173	LEU	0	-0.042	-0.024	29.016	0.000	0.000	0.000	0.000	0.000	0.000
339	C	174	LEU	0	-0.016	-0.001	28.401	-0.005	-0.005	0.000	0.000	0.000	0.000
340	C	175	LEU	0	-0.015	0.014	29.269	-0.001	-0.001	0.000	0.000	0.000	0.000
341	C	176	LEU	0	-0.005	-0.003	25.420	-0.001	-0.001	0.000	0.000	0.000	0.000
342	C	177	GLY	0	0.008	-0.010	24.342	-0.002	-0.002	0.000	0.000	0.000	0.000
343	C	178	GLY	0	0.042	0.020	23.686	-0.008	-0.008	0.000	0.000	0.000	0.000
344	C	179	GLY	0	0.022	0.003	23.732	0.000	0.000	0.000	0.000	0.000	0.000
345	C	180	LEU	0	-0.038	-0.036	20.475	0.004	0.004	0.000	0.000	0.000	0.000
346	C	181	LEU	0	-0.036	-0.002	19.041	-0.007	-0.007	0.000	0.000	0.000	0.000
347	C	182	CYS	0	-0.091	-0.036	19.175	-0.001	-0.001	0.000	0.000	0.000	0.000
348	C	183	CYS	0	-0.078	-0.026	19.259	0.015	0.015	0.000	0.000	0.000	0.000
349	C	184	SER	0	0.005	0.008	13.519	-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)