FMO DATABASE

FMODB ID: V5NL1

Calculation Name: 3KG8-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KG8

Chain ID: A

ChEMBL ID:

UniProt ID: Q6DNE3

Base Structure: X-ray

Registration Date: 2023-06-22

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	290
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4285468.650523
FMO2-HF: Nuclear repulsion	4171238.905091
FMO2-HF: Total energy	-114229.745432
FMO2-MP2: Total energy	-114565.296363

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:943:THR)

Summations of interaction energy for fragment #1(A:943:THR)

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.
-0.567	0.823	-0.019	-0.537	-0.834	0.001

Interaction energy analysis for fragmet #1(A:943:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.027 / q_NPA : -0.029

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	945	LEU	0	-0.019	0.004	3.818	0.554	1.944	-0.019	-0.537	-0.834	0.001
4	A	946	HIS	0	0.062	0.015	6.177	0.253	0.253	0.000	0.000	0.000	0.000
5	A	947	PRO	0	-0.035	0.005	8.582	-0.004	-0.004	0.000	0.000	0.000	0.000
6	A	948	LEU	0	0.013	0.005	9.807	-0.112	-0.112	0.000	0.000	0.000	0.000
7	A	949	ILE	0	-0.038	-0.002	9.159	-0.171	-0.171	0.000	0.000	0.000	0.000
8	A	950	ASN	0	-0.002	-0.003	5.584	0.675	0.675	0.000	0.000	0.000	0.000
9	A	951	GLN	0	0.021	-0.001	5.387	-0.809	-0.809	0.000	0.000	0.000	0.000
10	A	952	LYS	1	0.919	0.977	7.392	0.567	0.567	0.000	0.000	0.000	0.000
11	A	953	PHE	0	-0.030	-0.021	10.297	-0.143	-0.143	0.000	0.000	0.000	0.000
12	A	954	GLN	0	0.033	0.000	12.797	0.115	0.115	0.000	0.000	0.000	0.000
13	A	955	SER	0	0.038	0.014	15.877	-0.029	-0.029	0.000	0.000	0.000	0.000
14	A	956	PRO	0	0.019	0.007	18.611	0.027	0.027	0.000	0.000	0.000	0.000
15	A	957	LEU	0	-0.034	-0.018	21.491	0.025	0.025	0.000	0.000	0.000	0.000
16	A	958	SER	0	-0.049	-0.013	19.938	0.000	0.000	0.000	0.000	0.000	0.000
17	A	959	LYS	1	0.832	0.906	22.053	0.162	0.162	0.000	0.000	0.000	0.000
18	A	960	GLU	-1	-0.783	-0.880	20.753	-0.159	-0.159	0.000	0.000	0.000	0.000
19	A	961	ILE	0	-0.066	-0.018	16.044	-0.040	-0.040	0.000	0.000	0.000	0.000
20	A	962	PHE	0	0.029	0.016	14.861	0.036	0.036	0.000	0.000	0.000	0.000
21	A	963	PHE	0	-0.008	-0.007	11.630	-0.064	-0.064	0.000	0.000	0.000	0.000
22	A	964	GLU	-1	-0.810	-0.865	10.196	-0.828	-0.828	0.000	0.000	0.000	0.000
23	A	965	SER	0	-0.003	-0.030	9.842	-0.068	-0.068	0.000	0.000	0.000	0.000
24	A	966	TYR	0	-0.016	-0.017	7.558	-0.144	-0.144	0.000	0.000	0.000	0.000
25	A	967	PHE	0	-0.014	-0.006	12.094	0.138	0.138	0.000	0.000	0.000	0.000
26	A	968	SER	0	0.118	0.042	14.222	-0.024	-0.024	0.000	0.000	0.000	0.000
27	A	969	THR	0	0.025	0.009	15.819	0.047	0.047	0.000	0.000	0.000	0.000
28	A	970	GLU	-1	-0.971	-0.975	13.356	0.071	0.071	0.000	0.000	0.000	0.000
29	A	971	ASN	0	-0.031	-0.012	9.800	0.195	0.195	0.000	0.000	0.000	0.000
30	A	972	LEU	0	-0.072	-0.035	12.169	0.176	0.176	0.000	0.000	0.000	0.000
31	A	973	PRO	0	0.048	0.020	14.291	-0.061	-0.061	0.000	0.000	0.000	0.000
32	A	974	PHE	0	0.045	0.013	15.216	-0.034	-0.034	0.000	0.000	0.000	0.000
33	A	975	LEU	0	-0.002	0.002	17.457	-0.036	-0.036	0.000	0.000	0.000	0.000
34	A	976	ALA	0	-0.004	-0.006	20.633	-0.030	-0.030	0.000	0.000	0.000	0.000
35	A	977	ASP	-1	-0.842	-0.873	22.810	0.195	0.195	0.000	0.000	0.000	0.000
36	A	978	HIS	0	-0.021	-0.010	24.537	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	979	ILE	0	-0.007	0.010	25.842	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	980	VAL	0	0.026	0.001	28.497	0.000	0.000	0.000	0.000	0.000	0.000
39	A	981	TYR	0	-0.037	-0.043	31.058	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	982	GLU	-1	-0.939	-0.970	31.288	0.020	0.020	0.000	0.000	0.000	0.000
41	A	983	GLN	0	0.008	0.016	27.802	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	984	VAL	0	0.018	0.020	21.632	0.011	0.011	0.000	0.000	0.000	0.000
43	A	985	VAL	0	-0.013	-0.001	24.770	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	986	VAL	0	-0.006	-0.005	20.304	0.021	0.021	0.000	0.000	0.000	0.000
45	A	987	PRO	0	0.018	0.031	22.969	-0.016	-0.016	0.000	0.000	0.000	0.000
46	A	988	GLY	0	0.069	0.016	24.009	0.004	0.004	0.000	0.000	0.000	0.000
47	A	989	ALA	0	0.015	0.006	24.552	0.000	0.000	0.000	0.000	0.000	0.000
48	A	990	SER	0	0.027	-0.003	18.997	0.033	0.033	0.000	0.000	0.000	0.000
49	A	991	HIS	0	0.003	-0.004	19.665	0.022	0.022	0.000	0.000	0.000	0.000
50	A	992	ILE	0	0.022	0.026	20.708	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	993	SER	0	-0.013	-0.029	18.545	0.018	0.018	0.000	0.000	0.000	0.000
52	A	994	LEU	0	-0.003	-0.003	14.337	0.039	0.039	0.000	0.000	0.000	0.000
53	A	995	LEU	0	-0.015	-0.003	16.689	-0.021	-0.021	0.000	0.000	0.000	0.000
54	A	996	LEU	0	0.019	0.008	18.973	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	997	ALA	0	-0.022	0.010	13.412	0.022	0.022	0.000	0.000	0.000	0.000
56	A	998	ALA	0	0.036	0.011	14.320	0.007	0.007	0.000	0.000	0.000	0.000
57	A	999	ALA	0	0.003	0.006	15.537	-0.021	-0.021	0.000	0.000	0.000	0.000
58	A	1000	SER	0	-0.053	-0.023	14.618	0.026	0.026	0.000	0.000	0.000	0.000
59	A	1001	LEU	0	-0.007	0.000	10.216	0.004	0.004	0.000	0.000	0.000	0.000
60	A	1002	THR	0	-0.118	-0.060	13.860	-0.090	-0.090	0.000	0.000	0.000	0.000
61	A	1003	PHE	0	-0.018	-0.019	17.048	-0.024	-0.024	0.000	0.000	0.000	0.000
62	A	1004	ALA	0	0.005	0.004	18.437	0.026	0.026	0.000	0.000	0.000	0.000
63	A	1005	ALA	0	-0.037	-0.017	20.286	0.027	0.027	0.000	0.000	0.000	0.000
64	A	1006	THR	0	0.000	-0.007	20.248	0.009	0.009	0.000	0.000	0.000	0.000
65	A	1007	GLU	-1	-0.865	-0.914	21.980	0.172	0.172	0.000	0.000	0.000	0.000
66	A	1008	CYS	0	-0.095	-0.062	22.336	-0.018	-0.018	0.000	0.000	0.000	0.000
67	A	1009	GLN	0	0.018	0.012	24.932	0.014	0.014	0.000	0.000	0.000	0.000
68	A	1010	ILE	0	-0.036	-0.021	22.777	-0.013	-0.013	0.000	0.000	0.000	0.000
69	A	1011	GLU	-1	-0.821	-0.910	26.884	0.037	0.037	0.000	0.000	0.000	0.000
70	A	1012	ASP	-1	-0.896	-0.962	29.937	0.000	0.000	0.000	0.000	0.000	0.000
71	A	1013	ILE	0	-0.036	-0.008	27.182	-0.009	-0.009	0.000	0.000	0.000	0.000
72	A	1014	LEU	0	-0.005	-0.004	29.344	0.003	0.003	0.000	0.000	0.000	0.000
73	A	1015	PHE	0	0.009	-0.009	25.881	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	1016	PRO	0	-0.047	-0.008	27.755	0.002	0.002	0.000	0.000	0.000	0.000
75	A	1017	GLN	0	0.046	0.021	27.741	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	1018	ALA	0	0.031	0.038	27.036	0.001	0.001	0.000	0.000	0.000	0.000
77	A	1019	LEU	0	-0.030	-0.006	19.637	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	1020	ALA	0	0.009	0.005	24.367	0.020	0.020	0.000	0.000	0.000	0.000
79	A	1021	ILE	0	-0.041	-0.030	18.545	-0.020	-0.020	0.000	0.000	0.000	0.000
80	A	1022	PRO	0	0.023	0.014	21.964	0.017	0.017	0.000	0.000	0.000	0.000
81	A	1023	GLU	-1	-0.885	-0.960	22.173	0.006	0.006	0.000	0.000	0.000	0.000
82	A	1024	GLN	0	-0.094	-0.048	19.951	-0.022	-0.022	0.000	0.000	0.000	0.000
83	A	1025	GLY	0	0.039	0.046	19.212	-0.025	-0.025	0.000	0.000	0.000	0.000
84	A	1026	VAL	0	-0.036	-0.042	13.490	0.034	0.034	0.000	0.000	0.000	0.000
85	A	1027	ARG	1	0.898	0.962	16.744	0.119	0.119	0.000	0.000	0.000	0.000
86	A	1028	THR	0	-0.009	-0.019	13.558	0.020	0.020	0.000	0.000	0.000	0.000
87	A	1029	VAL	0	-0.048	-0.030	14.602	0.046	0.046	0.000	0.000	0.000	0.000
88	A	1030	GLN	0	-0.035	-0.045	14.374	0.013	0.013	0.000	0.000	0.000	0.000
89	A	1031	VAL	0	-0.033	-0.002	15.634	0.058	0.058	0.000	0.000	0.000	0.000
90	A	1032	VAL	0	0.004	0.000	16.929	-0.049	-0.049	0.000	0.000	0.000	0.000
91	A	1033	LEU	0	-0.007	-0.005	18.596	0.037	0.037	0.000	0.000	0.000	0.000
92	A	1034	THR	0	-0.006	-0.024	21.160	-0.025	-0.025	0.000	0.000	0.000	0.000
93	A	1035	PRO	0	-0.028	-0.012	23.584	0.020	0.020	0.000	0.000	0.000	0.000
94	A	1036	GLN	0	-0.012	-0.007	25.924	0.000	0.000	0.000	0.000	0.000	0.000
95	A	1037	ASN	0	0.009	0.002	29.029	0.000	0.000	0.000	0.000	0.000	0.000
96	A	1038	ASN	0	-0.062	-0.029	28.581	0.009	0.009	0.000	0.000	0.000	0.000
97	A	1039	SER	0	0.012	-0.006	26.467	0.010	0.010	0.000	0.000	0.000	0.000
98	A	1040	PHE	0	0.000	0.009	21.540	-0.015	-0.015	0.000	0.000	0.000	0.000
99	A	1041	SER	0	0.036	0.034	25.272	0.016	0.016	0.000	0.000	0.000	0.000
100	A	1042	PHE	0	-0.030	-0.021	22.094	-0.017	-0.017	0.000	0.000	0.000	0.000
101	A	1043	GLN	0	0.022	0.003	22.403	0.014	0.014	0.000	0.000	0.000	0.000
102	A	1044	VAL	0	-0.024	0.002	18.974	-0.018	-0.018	0.000	0.000	0.000	0.000
103	A	1045	ILE	0	0.008	0.006	19.530	0.020	0.020	0.000	0.000	0.000	0.000
104	A	1046	SER	0	-0.017	-0.051	19.093	-0.012	-0.012	0.000	0.000	0.000	0.000
105	A	1047	PHE	0	0.013	-0.006	16.516	0.027	0.027	0.000	0.000	0.000	0.000
106	A	1048	ASP	-1	-0.913	-0.953	18.647	-0.234	-0.234	0.000	0.000	0.000	0.000
107	A	1049	ASP	-1	-0.853	-0.903	15.057	-0.578	-0.578	0.000	0.000	0.000	0.000
108	A	1050	SER	0	-0.048	-0.017	17.678	-0.036	-0.036	0.000	0.000	0.000	0.000
109	A	1051	LEU	0	-0.038	-0.013	18.995	0.046	0.046	0.000	0.000	0.000	0.000
110	A	1064	HIS	0	-0.055	-0.047	22.468	0.015	0.015	0.000	0.000	0.000	0.000
111	A	1065	ILE	0	0.018	0.011	19.343	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	1066	SER	0	-0.039	-0.030	23.282	0.006	0.006	0.000	0.000	0.000	0.000
113	A	1067	ASP	-1	-0.905	-0.926	25.579	-0.142	-0.142	0.000	0.000	0.000	0.000
114	A	1068	TRP	0	-0.036	-0.025	23.065	-0.016	-0.016	0.000	0.000	0.000	0.000
115	A	1069	ALA	0	-0.022	0.010	23.762	0.017	0.017	0.000	0.000	0.000	0.000
116	A	1070	VAL	0	0.021	-0.002	23.678	-0.014	-0.014	0.000	0.000	0.000	0.000
117	A	1071	HIS	0	-0.019	-0.007	21.826	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	1072	ALA	0	0.012	-0.002	23.727	0.019	0.019	0.000	0.000	0.000	0.000
119	A	1073	THR	0	-0.021	-0.007	24.858	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	1074	GLY	0	0.076	0.043	27.034	0.014	0.014	0.000	0.000	0.000	0.000
121	A	1075	LYS	1	0.802	0.913	27.266	-0.023	-0.023	0.000	0.000	0.000	0.000
122	A	1076	LEU	0	0.001	0.011	20.710	0.012	0.012	0.000	0.000	0.000	0.000
123	A	1077	SER	0	0.029	-0.007	25.244	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	1078	VAL	0	0.007	0.023	24.172	0.012	0.012	0.000	0.000	0.000	0.000
125	A	1079	ALA	0	-0.011	0.009	26.324	-0.011	-0.011	0.000	0.000	0.000	0.000
126	A	1080	ASN	0	-0.016	-0.012	28.540	0.004	0.004	0.000	0.000	0.000	0.000
127	A	1081	ALA	0	0.054	0.026	30.146	0.005	0.005	0.000	0.000	0.000	0.000
128	A	1082	GLU	-1	-0.890	-0.934	31.219	0.078	0.078	0.000	0.000	0.000	0.000
129	A	1083	GLN	0	-0.029	-0.018	34.102	0.001	0.001	0.000	0.000	0.000	0.000
130	A	1084	SER	0	-0.039	-0.021	35.897	0.002	0.002	0.000	0.000	0.000	0.000
131	A	1085	LEU	0	-0.033	0.013	36.213	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	1086	ILE	0	0.006	-0.012	38.225	-0.006	-0.006	0.000	0.000	0.000	0.000
133	A	1087	PRO	0	-0.020	0.011	38.665	0.007	0.007	0.000	0.000	0.000	0.000
134	A	1088	LEU	0	0.060	0.024	36.376	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	1089	GLU	-1	-0.896	-0.965	40.002	0.103	0.103	0.000	0.000	0.000	0.000
136	A	1090	GLU	-1	-0.909	-0.961	43.173	0.068	0.068	0.000	0.000	0.000	0.000
137	A	1091	ILE	0	0.021	0.022	39.262	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	1092	GLN	0	-0.045	-0.039	40.239	0.002	0.002	0.000	0.000	0.000	0.000
139	A	1093	ALA	0	-0.052	-0.003	43.397	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	1094	ARG	1	0.768	0.868	43.754	-0.076	-0.076	0.000	0.000	0.000	0.000
141	A	1095	CYS	0	-0.062	-0.013	43.298	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	1096	SER	0	0.032	0.010	45.026	0.003	0.003	0.000	0.000	0.000	0.000
143	A	1097	GLN	0	-0.019	-0.006	47.186	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	1098	LYS	1	0.877	0.940	41.138	-0.101	-0.101	0.000	0.000	0.000	0.000
145	A	1099	ILE	0	-0.007	-0.005	41.605	-0.004	-0.004	0.000	0.000	0.000	0.000
146	A	1100	ASP	-1	-0.870	-0.938	40.239	0.103	0.103	0.000	0.000	0.000	0.000
147	A	1101	SER	0	0.007	0.009	35.954	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	1102	ALA	0	-0.022	-0.019	37.451	0.000	0.000	0.000	0.000	0.000	0.000
149	A	1103	GLU	-1	-0.876	-0.948	38.697	0.069	0.069	0.000	0.000	0.000	0.000
150	A	1104	ILE	0	-0.001	0.003	35.083	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	1105	TYR	0	-0.014	-0.038	31.661	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	1106	GLN	0	-0.052	-0.025	35.781	0.001	0.001	0.000	0.000	0.000	0.000
153	A	1107	HIS	0	0.011	0.020	38.671	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	1108	LEU	0	0.018	-0.005	32.985	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	1109	TRP	0	0.032	0.024	32.243	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	1110	ASP	-1	-0.884	-0.932	36.663	0.050	0.050	0.000	0.000	0.000	0.000
157	A	1111	ARG	1	0.776	0.894	37.877	-0.053	-0.053	0.000	0.000	0.000	0.000
158	A	1112	GLN	0	-0.082	-0.040	35.975	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	1113	ILE	0	-0.001	0.003	31.158	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	1114	HIS	0	0.008	0.005	31.453	0.010	0.010	0.000	0.000	0.000	0.000
161	A	1115	LEU	0	0.023	0.022	28.270	0.007	0.007	0.000	0.000	0.000	0.000
162	A	1116	GLY	0	0.038	0.002	27.102	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	1117	GLN	0	-0.035	-0.039	26.042	0.007	0.007	0.000	0.000	0.000	0.000
164	A	1118	SER	0	-0.068	-0.074	22.019	0.006	0.006	0.000	0.000	0.000	0.000
165	A	1119	PHE	0	0.011	-0.014	22.505	0.017	0.017	0.000	0.000	0.000	0.000
166	A	1120	ARG	1	0.814	0.929	26.108	-0.141	-0.141	0.000	0.000	0.000	0.000
167	A	1121	TRP	0	0.084	0.027	22.135	0.013	0.013	0.000	0.000	0.000	0.000
168	A	1122	ILE	0	-0.017	0.003	28.686	0.000	0.000	0.000	0.000	0.000	0.000
169	A	1123	GLU	-1	-0.835	-0.906	31.859	0.176	0.176	0.000	0.000	0.000	0.000
170	A	1124	GLN	0	-0.083	-0.038	34.417	-0.017	-0.017	0.000	0.000	0.000	0.000
171	A	1125	VAL	0	0.051	0.021	37.180	0.005	0.005	0.000	0.000	0.000	0.000
172	A	1126	TRP	0	-0.022	-0.007	38.351	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	1127	LEU	0	0.013	0.002	42.298	0.002	0.002	0.000	0.000	0.000	0.000
174	A	1128	GLY	0	0.047	0.011	44.532	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1129	GLU	-1	-0.976	-0.980	46.696	0.047	0.047	0.000	0.000	0.000	0.000
176	A	1130	GLY	0	-0.012	-0.009	45.930	0.000	0.000	0.000	0.000	0.000	0.000
177	A	1131	GLU	-1	-0.785	-0.860	42.587	0.072	0.072	0.000	0.000	0.000	0.000
178	A	1132	VAL	0	-0.031	-0.021	38.465	0.000	0.000	0.000	0.000	0.000	0.000
179	A	1133	LEU	0	0.022	0.019	37.388	0.004	0.004	0.000	0.000	0.000	0.000
180	A	1134	CYS	0	-0.043	-0.022	34.593	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	1135	GLN	0	0.039	0.039	33.940	0.003	0.003	0.000	0.000	0.000	0.000
182	A	1136	MET	0	-0.065	-0.039	29.084	0.003	0.003	0.000	0.000	0.000	0.000
183	A	1137	LYS	1	0.890	0.919	28.129	-0.212	-0.212	0.000	0.000	0.000	0.000
184	A	1138	VAL	0	0.008	0.022	22.156	-0.004	-0.004	0.000	0.000	0.000	0.000
185	A	1139	PRO	0	-0.027	-0.005	23.831	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	1140	LYS	1	0.959	0.963	23.780	-0.182	-0.182	0.000	0.000	0.000	0.000
187	A	1141	THR	0	-0.024	-0.016	21.834	0.021	0.021	0.000	0.000	0.000	0.000
188	A	1142	ILE	0	-0.042	0.002	18.242	0.043	0.043	0.000	0.000	0.000	0.000
189	A	1143	LEU	0	0.017	0.006	16.986	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	1144	ASN	0	-0.012	-0.021	11.432	0.121	0.121	0.000	0.000	0.000	0.000
191	A	1145	THR	0	0.056	0.019	15.135	0.091	0.091	0.000	0.000	0.000	0.000
192	A	1146	THR	0	0.065	0.043	15.827	0.034	0.034	0.000	0.000	0.000	0.000
193	A	1147	LYS	1	0.902	0.952	10.055	-1.685	-1.685	0.000	0.000	0.000	0.000
194	A	1148	TYR	0	-0.034	-0.016	13.617	0.036	0.036	0.000	0.000	0.000	0.000
195	A	1149	GLN	0	0.061	0.059	14.838	-0.007	-0.007	0.000	0.000	0.000	0.000
196	A	1150	LEU	0	0.093	0.039	18.770	-0.018	-0.018	0.000	0.000	0.000	0.000
197	A	1151	HIS	0	0.018	0.059	16.775	-0.045	-0.045	0.000	0.000	0.000	0.000
198	A	1152	PRO	0	0.038	0.009	17.790	-0.039	-0.039	0.000	0.000	0.000	0.000
199	A	1153	THR	0	0.008	-0.010	20.736	-0.031	-0.031	0.000	0.000	0.000	0.000
200	A	1154	LEU	0	-0.025	0.023	22.613	-0.019	-0.019	0.000	0.000	0.000	0.000
201	A	1155	VAL	0	0.019	0.001	22.936	-0.023	-0.023	0.000	0.000	0.000	0.000
202	A	1156	ASP	-1	-0.845	-0.937	25.006	0.107	0.107	0.000	0.000	0.000	0.000
203	A	1157	SER	0	0.006	-0.001	26.845	-0.017	-0.017	0.000	0.000	0.000	0.000
204	A	1158	CYS	0	-0.019	-0.014	27.979	-0.010	-0.010	0.000	0.000	0.000	0.000
205	A	1159	PHE	0	-0.006	0.007	27.588	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	1160	GLN	0	-0.039	-0.040	28.720	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	1161	SER	0	0.002	0.002	32.915	-0.010	-0.010	0.000	0.000	0.000	0.000
208	A	1162	ILE	0	0.000	0.003	35.254	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	1163	ILE	0	0.002	-0.007	35.755	-0.007	-0.007	0.000	0.000	0.000	0.000
210	A	1164	ALA	0	0.010	-0.002	38.322	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	1165	LEU	0	-0.052	-0.010	40.354	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	1166	VAL	0	-0.091	-0.051	40.673	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	1167	LEU	0	-0.041	-0.007	40.628	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	1168	ASP	-1	-0.915	-0.948	44.026	0.044	0.044	0.000	0.000	0.000	0.000
215	A	1169	GLN	0	0.015	0.020	45.204	-0.005	-0.005	0.000	0.000	0.000	0.000
216	A	1170	SER	0	-0.033	-0.022	47.773	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	1171	GLY	0	-0.008	-0.010	48.329	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1172	ASN	0	-0.024	-0.025	45.436	0.002	0.002	0.000	0.000	0.000	0.000
219	A	1173	LYS	1	1.023	0.998	45.041	-0.030	-0.030	0.000	0.000	0.000	0.000
220	A	1174	ASN	0	-0.064	-0.024	41.967	0.003	0.003	0.000	0.000	0.000	0.000
221	A	1175	GLU	-1	-0.910	-0.952	40.660	0.018	0.018	0.000	0.000	0.000	0.000
222	A	1176	THR	0	-0.006	-0.018	36.892	0.004	0.004	0.000	0.000	0.000	0.000
223	A	1177	PHE	0	-0.014	-0.002	38.375	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	1178	VAL	0	-0.004	0.000	32.977	0.007	0.007	0.000	0.000	0.000	0.000
225	A	1179	PRO	0	0.007	-0.002	30.593	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	1180	PHE	0	-0.039	-0.018	32.770	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	1181	SER	0	0.024	-0.001	32.599	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	1182	ILE	0	-0.055	-0.017	29.117	0.008	0.008	0.000	0.000	0.000	0.000
229	A	1183	ASP	-1	-0.856	-0.919	32.301	0.026	0.026	0.000	0.000	0.000	0.000
230	A	1184	LYS	1	0.861	0.914	30.935	-0.057	-0.057	0.000	0.000	0.000	0.000
231	A	1185	PHE	0	-0.008	0.016	24.976	0.008	0.008	0.000	0.000	0.000	0.000
232	A	1186	THR	0	0.013	-0.008	27.728	-0.007	-0.007	0.000	0.000	0.000	0.000
233	A	1187	PHE	0	-0.003	-0.003	21.104	0.013	0.013	0.000	0.000	0.000	0.000
234	A	1188	TYR	0	-0.038	-0.055	25.461	-0.006	-0.006	0.000	0.000	0.000	0.000
235	A	1189	ASN	0	-0.031	-0.016	23.935	0.016	0.016	0.000	0.000	0.000	0.000
236	A	1190	SER	0	0.005	-0.005	19.581	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	1191	SER	0	-0.010	-0.013	22.472	-0.007	-0.007	0.000	0.000	0.000	0.000
238	A	1192	ASP	-1	-0.961	-0.979	22.435	0.427	0.427	0.000	0.000	0.000	0.000
239	A	1193	ASN	0	-0.060	-0.022	23.764	0.010	0.010	0.000	0.000	0.000	0.000
240	A	1194	ASP	-1	-0.911	-0.955	25.510	0.326	0.326	0.000	0.000	0.000	0.000
241	A	1195	LEU	0	-0.066	-0.037	26.814	-0.013	-0.013	0.000	0.000	0.000	0.000
242	A	1196	LEU	0	-0.008	0.000	26.027	0.003	0.003	0.000	0.000	0.000	0.000
243	A	1197	TRP	0	0.034	0.007	30.573	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	1198	CYS	0	-0.014	0.004	32.009	0.004	0.004	0.000	0.000	0.000	0.000
245	A	1199	TYR	0	-0.031	-0.041	33.821	-0.005	-0.005	0.000	0.000	0.000	0.000
246	A	1200	THR	0	0.015	-0.010	35.581	0.002	0.002	0.000	0.000	0.000	0.000
247	A	1201	CYS	0	0.006	0.008	37.978	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	1202	GLY	0	0.035	0.017	40.661	-0.001	-0.001	0.000	0.000	0.000	0.000
249	A	1203	SER	0	-0.049	-0.019	42.500	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1204	LYN	0	0.015	0.005	43.962	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	1205	ASP	-1	-0.832	-0.911	44.896	0.020	0.020	0.000	0.000	0.000	0.000
252	A	1206	LYS	1	0.940	0.956	46.574	-0.032	-0.032	0.000	0.000	0.000	0.000
253	A	1207	GLN	0	-0.064	-0.009	49.384	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	1208	SER	0	0.021	0.015	46.756	-0.002	-0.002	0.000	0.000	0.000	0.000
255	A	1209	GLY	0	0.030	0.013	46.922	0.002	0.002	0.000	0.000	0.000	0.000
256	A	1210	GLU	-1	-0.933	-0.974	44.162	0.014	0.014	0.000	0.000	0.000	0.000
257	A	1211	LYS	1	0.823	0.905	41.720	-0.015	-0.015	0.000	0.000	0.000	0.000
258	A	1212	PHE	0	-0.012	0.001	39.649	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1213	LYS	1	0.834	0.935	38.120	-0.031	-0.031	0.000	0.000	0.000	0.000
260	A	1214	ALA	0	0.002	-0.011	37.326	0.001	0.001	0.000	0.000	0.000	0.000
261	A	1215	ASP	-1	-0.829	-0.883	36.754	0.059	0.059	0.000	0.000	0.000	0.000
262	A	1216	ILE	0	-0.048	-0.047	32.702	0.002	0.002	0.000	0.000	0.000	0.000
263	A	1217	GLN	0	0.011	0.003	33.456	0.004	0.004	0.000	0.000	0.000	0.000
264	A	1218	LEU	0	0.016	0.010	27.038	0.002	0.002	0.000	0.000	0.000	0.000
265	A	1219	PHE	0	-0.002	-0.012	30.873	0.005	0.005	0.000	0.000	0.000	0.000
266	A	1220	ASP	-1	-0.727	-0.882	28.775	0.233	0.233	0.000	0.000	0.000	0.000
267	A	1221	GLN	0	-0.059	-0.023	30.806	-0.017	-0.017	0.000	0.000	0.000	0.000
268	A	1222	HIS	0	-0.055	-0.031	31.596	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	1223	GLY	0	0.022	0.019	34.455	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	1224	GLN	0	-0.032	-0.016	30.760	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	1225	LEU	0	0.019	0.018	31.524	0.008	0.008	0.000	0.000	0.000	0.000
272	A	1226	VAL	0	0.004	0.005	25.708	0.006	0.006	0.000	0.000	0.000	0.000
273	A	1227	ALA	0	-0.032	-0.036	26.717	0.007	0.007	0.000	0.000	0.000	0.000
274	A	1228	GLN	0	0.004	0.004	28.682	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	1229	VAL	0	-0.042	-0.014	29.889	-0.002	-0.002	0.000	0.000	0.000	0.000
276	A	1230	ILE	0	0.020	0.015	32.323	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	1231	GLY	0	0.043	0.007	34.743	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	1232	PHE	0	-0.025	-0.018	31.707	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	1233	GLU	-1	-0.793	-0.902	35.264	0.020	0.020	0.000	0.000	0.000	0.000
280	A	1234	GLY	0	0.033	0.022	35.635	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1235	ARG	1	0.810	0.877	37.224	-0.015	-0.015	0.000	0.000	0.000	0.000
282	A	1236	LYS	1	0.903	0.982	38.618	-0.031	-0.031	0.000	0.000	0.000	0.000
283	A	1237	ALA	0	0.024	0.010	37.653	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	1238	ASN	0	0.052	0.028	39.027	0.006	0.006	0.000	0.000	0.000	0.000
285	A	1239	PRO	0	0.056	0.021	34.087	-0.006	-0.006	0.000	0.000	0.000	0.000
286	A	1240	LYS	1	0.927	0.969	34.166	-0.011	-0.011	0.000	0.000	0.000	0.000
287	A	1241	ILE	0	-0.050	-0.026	35.190	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	1242	LEU	0	-0.028	-0.004	30.221	-0.006	-0.006	0.000	0.000	0.000	0.000
289	A	1243	LEU	0	-0.035	-0.009	30.389	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	1244	MET	0	-0.029	-0.004	28.552	-0.009	-0.009	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:943:THR)