FMO DATABASE

FMODB ID: 17YKZ

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	OptAll
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	-4294454.95725
FMO2-HF: Nuclear repulsion	4180224.705699
FMO2-HF: Total energy	-114230.251551
FMO2-MP2: Total energy	-114565.879482

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.
-0.231	1.087	-0.015	-0.557	-0.745	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 : -0.042 / q_NPA : -0.038

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	-0.031	-0.001	3.880	0.967	2.285	-0.015	-0.557	-0.745	0.001
4	A	946	HIS	0	0.042	0.020	6.313	0.240	0.240	0.000	0.000	0.000	0.000
5	A	947	PRO	0	-0.024	-0.005	8.510	0.013	0.013	0.000	0.000	0.000	0.000
6	A	948	LEU	0	0.002	0.004	9.921	-0.119	-0.119	0.000	0.000	0.000	0.000
7	A	949	ILE	0	-0.017	0.008	9.404	-0.159	-0.159	0.000	0.000	0.000	0.000
8	A	950	ASN	0	0.014	0.010	5.867	0.622	0.622	0.000	0.000	0.000	0.000
9	A	951	GLN	0	0.024	-0.004	5.730	-0.988	-0.988	0.000	0.000	0.000	0.000
10	A	952	LYS	1	0.879	0.942	7.687	0.474	0.474	0.000	0.000	0.000	0.000
11	A	953	PHE	0	-0.019	-0.008	10.711	-0.143	-0.143	0.000	0.000	0.000	0.000
12	A	954	GLN	0	0.065	0.019	13.443	0.107	0.107	0.000	0.000	0.000	0.000
13	A	955	SER	0	0.029	0.012	16.518	-0.025	-0.025	0.000	0.000	0.000	0.000
14	A	956	PRO	0	0.011	0.001	19.231	0.024	0.024	0.000	0.000	0.000	0.000
15	A	957	LEU	0	-0.031	-0.012	22.036	0.020	0.020	0.000	0.000	0.000	0.000
16	A	958	SER	0	-0.061	-0.033	20.144	-0.011	-0.011	0.000	0.000	0.000	0.000
17	A	959	LYS	1	0.831	0.907	22.132	0.136	0.136	0.000	0.000	0.000	0.000
18	A	960	GLU	-1	-0.761	-0.847	21.080	-0.127	-0.127	0.000	0.000	0.000	0.000
19	A	961	ILE	0	-0.041	-0.004	16.326	-0.035	-0.035	0.000	0.000	0.000	0.000
20	A	962	PHE	0	0.019	0.001	15.508	0.029	0.029	0.000	0.000	0.000	0.000
21	A	963	PHE	0	-0.005	-0.008	11.523	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	964	GLU	-1	-0.810	-0.872	10.535	-0.771	-0.771	0.000	0.000	0.000	0.000
23	A	965	SER	0	-0.039	-0.039	10.058	-0.076	-0.076	0.000	0.000	0.000	0.000
24	A	966	TYR	0	0.005	-0.005	7.841	-0.138	-0.138	0.000	0.000	0.000	0.000
25	A	967	PHE	0	-0.001	-0.001	12.425	0.125	0.125	0.000	0.000	0.000	0.000
26	A	968	SER	0	0.107	0.037	14.303	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	969	THR	0	-0.004	-0.010	16.115	0.045	0.045	0.000	0.000	0.000	0.000
28	A	970	GLU	-1	-0.880	-0.923	12.776	-0.012	-0.012	0.000	0.000	0.000	0.000
29	A	971	ASN	0	-0.061	-0.036	9.445	0.154	0.154	0.000	0.000	0.000	0.000
30	A	972	LEU	0	-0.069	-0.027	11.646	0.163	0.163	0.000	0.000	0.000	0.000
31	A	973	PRO	0	0.013	0.006	13.915	-0.048	-0.048	0.000	0.000	0.000	0.000
32	A	974	PHE	0	0.034	0.009	14.695	-0.032	-0.032	0.000	0.000	0.000	0.000
33	A	975	LEU	0	0.007	0.001	17.593	-0.028	-0.028	0.000	0.000	0.000	0.000
34	A	976	ALA	0	0.010	0.005	20.496	-0.027	-0.027	0.000	0.000	0.000	0.000
35	A	977	ASP	-1	-0.828	-0.864	22.581	0.192	0.192	0.000	0.000	0.000	0.000
36	A	978	HIS	0	-0.015	-0.020	24.251	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	979	ILE	0	-0.002	0.021	25.696	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	980	VAL	0	0.007	-0.009	28.143	0.002	0.002	0.000	0.000	0.000	0.000
39	A	981	TYR	0	-0.013	-0.040	31.003	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	982	GLU	-1	-0.947	-0.976	31.280	0.014	0.014	0.000	0.000	0.000	0.000
41	A	983	GLN	0	0.002	0.016	28.185	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	984	VAL	0	0.028	0.017	21.852	0.012	0.012	0.000	0.000	0.000	0.000
43	A	985	VAL	0	-0.026	-0.015	25.207	-0.020	-0.020	0.000	0.000	0.000	0.000
44	A	986	VAL	0	0.014	0.009	20.310	0.021	0.021	0.000	0.000	0.000	0.000
45	A	987	PRO	0	0.014	0.025	22.980	-0.017	-0.017	0.000	0.000	0.000	0.000
46	A	988	GLY	0	0.067	0.017	23.777	0.009	0.009	0.000	0.000	0.000	0.000
47	A	989	ALA	0	0.024	0.016	24.176	0.002	0.002	0.000	0.000	0.000	0.000
48	A	990	SER	0	0.016	-0.010	18.583	0.035	0.035	0.000	0.000	0.000	0.000
49	A	991	HIS	0	-0.004	0.001	19.266	0.023	0.023	0.000	0.000	0.000	0.000
50	A	992	ILE	0	0.020	0.019	20.664	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	993	SER	0	-0.007	-0.020	18.420	0.021	0.021	0.000	0.000	0.000	0.000
52	A	994	LEU	0	-0.008	-0.007	14.270	0.037	0.037	0.000	0.000	0.000	0.000
53	A	995	LEU	0	0.006	0.007	16.638	-0.016	-0.016	0.000	0.000	0.000	0.000
54	A	996	LEU	0	-0.002	0.001	18.918	0.000	0.000	0.000	0.000	0.000	0.000
55	A	997	ALA	0	-0.013	0.009	13.466	0.023	0.023	0.000	0.000	0.000	0.000
56	A	998	ALA	0	0.040	0.019	14.578	0.008	0.008	0.000	0.000	0.000	0.000
57	A	999	ALA	0	-0.015	0.001	15.721	-0.023	-0.023	0.000	0.000	0.000	0.000
58	A	1000	SER	0	-0.027	-0.032	14.791	0.030	0.030	0.000	0.000	0.000	0.000
59	A	1001	LEU	0	-0.019	0.008	10.280	0.030	0.030	0.000	0.000	0.000	0.000
60	A	1002	THR	0	-0.093	-0.064	13.897	-0.108	-0.108	0.000	0.000	0.000	0.000
61	A	1003	PHE	0	-0.019	-0.008	17.135	-0.028	-0.028	0.000	0.000	0.000	0.000
62	A	1004	ALA	0	0.007	0.000	18.616	0.030	0.030	0.000	0.000	0.000	0.000
63	A	1005	ALA	0	-0.043	-0.011	20.415	0.019	0.019	0.000	0.000	0.000	0.000
64	A	1006	THR	0	-0.006	-0.015	20.805	0.013	0.013	0.000	0.000	0.000	0.000
65	A	1007	GLU	-1	-0.855	-0.907	22.289	0.185	0.185	0.000	0.000	0.000	0.000
66	A	1008	CYS	0	-0.082	-0.051	22.423	-0.015	-0.015	0.000	0.000	0.000	0.000
67	A	1009	GLN	0	0.016	0.012	24.914	0.012	0.012	0.000	0.000	0.000	0.000
68	A	1010	ILE	0	-0.029	-0.016	22.730	-0.010	-0.010	0.000	0.000	0.000	0.000
69	A	1011	GLU	-1	-0.785	-0.885	26.930	0.047	0.047	0.000	0.000	0.000	0.000
70	A	1012	ASP	-1	-0.880	-0.942	29.872	0.007	0.007	0.000	0.000	0.000	0.000
71	A	1013	ILE	0	-0.057	-0.004	27.549	-0.008	-0.008	0.000	0.000	0.000	0.000
72	A	1014	LEU	0	0.014	0.001	29.721	0.003	0.003	0.000	0.000	0.000	0.000
73	A	1015	PHE	0	0.006	-0.009	25.672	0.000	0.000	0.000	0.000	0.000	0.000
74	A	1016	PRO	0	-0.049	-0.012	27.851	0.001	0.001	0.000	0.000	0.000	0.000
75	A	1017	GLN	0	0.053	0.028	27.719	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	1018	ALA	0	0.031	0.032	27.058	0.002	0.002	0.000	0.000	0.000	0.000
77	A	1019	LEU	0	-0.021	-0.008	19.636	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	1020	ALA	0	0.013	0.011	23.968	0.017	0.017	0.000	0.000	0.000	0.000
79	A	1021	ILE	0	-0.029	-0.021	18.985	-0.018	-0.018	0.000	0.000	0.000	0.000
80	A	1022	PRO	0	0.010	0.010	21.929	0.016	0.016	0.000	0.000	0.000	0.000
81	A	1023	GLU	-1	-0.883	-0.964	22.500	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	1024	GLN	0	-0.106	-0.050	20.301	-0.020	-0.020	0.000	0.000	0.000	0.000
83	A	1025	GLY	0	0.028	0.040	19.266	-0.024	-0.024	0.000	0.000	0.000	0.000
84	A	1026	VAL	0	-0.029	-0.036	13.766	0.031	0.031	0.000	0.000	0.000	0.000
85	A	1027	ARG	1	0.892	0.959	17.025	0.143	0.143	0.000	0.000	0.000	0.000
86	A	1028	THR	0	-0.028	-0.035	13.434	0.014	0.014	0.000	0.000	0.000	0.000
87	A	1029	VAL	0	-0.048	-0.023	14.572	0.043	0.043	0.000	0.000	0.000	0.000
88	A	1030	GLN	0	-0.025	-0.043	14.387	0.007	0.007	0.000	0.000	0.000	0.000
89	A	1031	VAL	0	-0.031	-0.013	16.019	0.059	0.059	0.000	0.000	0.000	0.000
90	A	1032	VAL	0	0.002	0.005	17.392	-0.037	-0.037	0.000	0.000	0.000	0.000
91	A	1033	LEU	0	0.017	0.000	18.228	0.036	0.036	0.000	0.000	0.000	0.000
92	A	1034	THR	0	-0.013	-0.024	21.450	-0.016	-0.016	0.000	0.000	0.000	0.000
93	A	1035	PRO	0	-0.028	-0.020	23.673	0.019	0.019	0.000	0.000	0.000	0.000
94	A	1036	GLN	0	-0.017	-0.010	25.919	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	1037	ASN	0	0.008	-0.001	28.994	0.004	0.004	0.000	0.000	0.000	0.000
96	A	1038	ASN	0	-0.050	-0.021	28.804	0.009	0.009	0.000	0.000	0.000	0.000
97	A	1039	SER	0	-0.017	-0.010	26.565	0.010	0.010	0.000	0.000	0.000	0.000
98	A	1040	PHE	0	-0.002	-0.001	21.403	-0.014	-0.014	0.000	0.000	0.000	0.000
99	A	1041	SER	0	0.007	0.021	25.412	0.013	0.013	0.000	0.000	0.000	0.000
100	A	1042	PHE	0	-0.017	-0.019	22.517	-0.015	-0.015	0.000	0.000	0.000	0.000
101	A	1043	GLN	0	0.008	-0.007	22.795	0.009	0.009	0.000	0.000	0.000	0.000
102	A	1044	VAL	0	-0.021	0.009	19.256	-0.020	-0.020	0.000	0.000	0.000	0.000
103	A	1045	ILE	0	-0.002	-0.003	19.635	0.016	0.016	0.000	0.000	0.000	0.000
104	A	1046	SER	0	-0.011	-0.038	19.127	-0.014	-0.014	0.000	0.000	0.000	0.000
105	A	1047	PHE	0	0.024	0.002	16.297	0.034	0.034	0.000	0.000	0.000	0.000
106	A	1048	ASP	-1	-0.870	-0.928	19.012	-0.231	-0.231	0.000	0.000	0.000	0.000
107	A	1049	ASP	-1	-0.805	-0.880	15.478	-0.546	-0.546	0.000	0.000	0.000	0.000
108	A	1050	SER	0	-0.092	-0.036	18.029	-0.028	-0.028	0.000	0.000	0.000	0.000
109	A	1051	LEU	0	-0.075	-0.038	19.678	0.043	0.043	0.000	0.000	0.000	0.000
110	A	1064	HIS	0	-0.048	-0.045	22.687	0.017	0.017	0.000	0.000	0.000	0.000
111	A	1065	ILE	0	0.023	0.013	19.428	-0.009	-0.009	0.000	0.000	0.000	0.000
112	A	1066	SER	0	-0.040	-0.037	23.286	0.006	0.006	0.000	0.000	0.000	0.000
113	A	1067	ASP	-1	-0.906	-0.921	25.399	-0.144	-0.144	0.000	0.000	0.000	0.000
114	A	1068	TRP	0	-0.056	-0.033	22.998	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	1069	ALA	0	-0.020	0.009	23.649	0.017	0.017	0.000	0.000	0.000	0.000
116	A	1070	VAL	0	0.018	-0.003	23.720	-0.013	-0.013	0.000	0.000	0.000	0.000
117	A	1071	HIS	0	-0.008	0.007	21.582	-0.006	-0.006	0.000	0.000	0.000	0.000
118	A	1072	ALA	0	0.016	0.001	23.770	0.019	0.019	0.000	0.000	0.000	0.000
119	A	1073	THR	0	-0.024	-0.008	24.907	-0.018	-0.018	0.000	0.000	0.000	0.000
120	A	1074	GLY	0	0.051	0.034	27.305	0.011	0.011	0.000	0.000	0.000	0.000
121	A	1075	LYS	1	0.809	0.898	27.759	-0.032	-0.032	0.000	0.000	0.000	0.000
122	A	1076	LEU	0	-0.002	0.009	21.072	0.011	0.011	0.000	0.000	0.000	0.000
123	A	1077	SER	0	0.002	-0.019	25.589	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	1078	VAL	0	0.014	0.017	24.100	0.013	0.013	0.000	0.000	0.000	0.000
125	A	1079	ALA	0	-0.005	0.007	26.094	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	1080	ASN	0	-0.006	-0.007	28.767	0.002	0.002	0.000	0.000	0.000	0.000
127	A	1081	ALA	0	0.058	0.027	30.275	0.004	0.004	0.000	0.000	0.000	0.000
128	A	1082	GLU	-1	-0.884	-0.915	31.338	0.086	0.086	0.000	0.000	0.000	0.000
129	A	1083	GLN	0	-0.047	-0.036	34.219	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	1084	SER	0	-0.025	-0.011	35.667	0.002	0.002	0.000	0.000	0.000	0.000
131	A	1085	LEU	0	-0.047	0.007	36.046	-0.006	-0.006	0.000	0.000	0.000	0.000
132	A	1086	ILE	0	0.024	-0.003	38.441	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	1087	PRO	0	-0.023	0.013	38.929	0.006	0.006	0.000	0.000	0.000	0.000
134	A	1088	LEU	0	0.041	0.023	35.960	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	1089	GLU	-1	-0.867	-0.952	39.640	0.103	0.103	0.000	0.000	0.000	0.000
136	A	1090	GLU	-1	-0.882	-0.943	42.805	0.069	0.069	0.000	0.000	0.000	0.000
137	A	1091	ILE	0	-0.009	0.007	38.853	-0.003	-0.003	0.000	0.000	0.000	0.000
138	A	1092	GLN	0	-0.038	-0.032	40.427	0.000	0.000	0.000	0.000	0.000	0.000
139	A	1093	ALA	0	-0.056	-0.004	43.257	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	1094	ARG	1	0.744	0.836	43.293	-0.079	-0.079	0.000	0.000	0.000	0.000
141	A	1095	CYS	0	-0.066	-0.022	42.615	-0.003	-0.003	0.000	0.000	0.000	0.000
142	A	1096	SER	0	0.004	0.006	44.305	0.003	0.003	0.000	0.000	0.000	0.000
143	A	1097	GLN	0	-0.011	-0.008	46.756	-0.002	-0.002	0.000	0.000	0.000	0.000
144	A	1098	LYS	1	0.854	0.928	40.855	-0.098	-0.098	0.000	0.000	0.000	0.000
145	A	1099	ILE	0	-0.011	-0.005	41.167	-0.005	-0.005	0.000	0.000	0.000	0.000
146	A	1100	ASP	-1	-0.898	-0.961	39.676	0.101	0.101	0.000	0.000	0.000	0.000
147	A	1101	SER	0	-0.029	-0.015	35.306	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	1102	ALA	0	-0.012	-0.017	36.778	0.000	0.000	0.000	0.000	0.000	0.000
149	A	1103	GLU	-1	-0.863	-0.930	38.317	0.068	0.068	0.000	0.000	0.000	0.000
150	A	1104	ILE	0	0.010	0.004	34.721	-0.005	-0.005	0.000	0.000	0.000	0.000
151	A	1105	TYR	0	-0.013	-0.037	31.444	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	1106	GLN	0	-0.045	-0.027	35.554	0.000	0.000	0.000	0.000	0.000	0.000
153	A	1107	HIS	0	0.001	0.022	38.546	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	1108	LEU	0	0.021	0.000	32.591	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	1109	TRP	0	0.025	0.024	31.975	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	1110	ASP	-1	-0.861	-0.924	36.412	0.046	0.046	0.000	0.000	0.000	0.000
157	A	1111	ARG	1	0.744	0.883	37.508	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	1112	GLN	0	-0.053	-0.045	35.659	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	1113	ILE	0	0.007	0.012	30.905	-0.003	-0.003	0.000	0.000	0.000	0.000
160	A	1114	HIS	0	0.004	0.008	31.335	0.011	0.011	0.000	0.000	0.000	0.000
161	A	1115	LEU	0	-0.003	0.008	27.902	0.007	0.007	0.000	0.000	0.000	0.000
162	A	1116	GLY	0	0.039	0.017	26.915	-0.004	-0.004	0.000	0.000	0.000	0.000
163	A	1117	GLN	0	-0.054	-0.045	25.466	0.000	0.000	0.000	0.000	0.000	0.000
164	A	1118	SER	0	-0.063	-0.078	21.686	0.006	0.006	0.000	0.000	0.000	0.000
165	A	1119	PHE	0	0.004	-0.019	21.933	0.013	0.013	0.000	0.000	0.000	0.000
166	A	1120	ARG	1	0.842	0.940	25.703	-0.137	-0.137	0.000	0.000	0.000	0.000
167	A	1121	TRP	0	0.078	0.020	21.841	0.010	0.010	0.000	0.000	0.000	0.000
168	A	1122	ILE	0	-0.008	0.014	28.263	0.001	0.001	0.000	0.000	0.000	0.000
169	A	1123	GLU	-1	-0.820	-0.876	31.395	0.172	0.172	0.000	0.000	0.000	0.000
170	A	1124	GLN	0	-0.054	-0.025	34.012	-0.018	-0.018	0.000	0.000	0.000	0.000
171	A	1125	VAL	0	0.050	0.016	36.602	0.005	0.005	0.000	0.000	0.000	0.000
172	A	1126	TRP	0	-0.019	-0.009	37.984	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	1127	LEU	0	0.019	0.012	41.953	0.002	0.002	0.000	0.000	0.000	0.000
174	A	1128	GLY	0	0.049	0.014	44.279	0.000	0.000	0.000	0.000	0.000	0.000
175	A	1129	GLU	-1	-0.958	-0.977	46.554	0.048	0.048	0.000	0.000	0.000	0.000
176	A	1130	GLY	0	-0.010	-0.005	46.057	0.001	0.001	0.000	0.000	0.000	0.000
177	A	1131	GLU	-1	-0.805	-0.855	42.431	0.075	0.075	0.000	0.000	0.000	0.000
178	A	1132	VAL	0	-0.008	-0.013	38.258	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	1133	LEU	0	0.026	0.025	36.979	0.004	0.004	0.000	0.000	0.000	0.000
180	A	1134	CYS	0	-0.026	-0.011	34.320	-0.004	-0.004	0.000	0.000	0.000	0.000
181	A	1135	GLN	0	0.019	0.025	33.812	0.004	0.004	0.000	0.000	0.000	0.000
182	A	1136	MET	0	-0.059	-0.037	28.944	0.002	0.002	0.000	0.000	0.000	0.000
183	A	1137	LYS	1	0.858	0.913	27.880	-0.209	-0.209	0.000	0.000	0.000	0.000
184	A	1138	VAL	0	0.013	0.019	22.020	-0.005	-0.005	0.000	0.000	0.000	0.000
185	A	1139	PRO	0	-0.030	-0.007	23.842	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	1140	LYS	1	0.933	0.950	23.203	-0.171	-0.171	0.000	0.000	0.000	0.000
187	A	1141	THR	0	0.002	0.002	21.122	0.016	0.016	0.000	0.000	0.000	0.000
188	A	1142	ILE	0	-0.041	-0.002	18.197	0.042	0.042	0.000	0.000	0.000	0.000
189	A	1143	LEU	0	0.006	0.002	16.912	0.015	0.015	0.000	0.000	0.000	0.000
190	A	1144	ASN	0	-0.011	-0.017	11.274	0.146	0.146	0.000	0.000	0.000	0.000
191	A	1145	THR	0	0.067	0.026	15.003	0.075	0.075	0.000	0.000	0.000	0.000
192	A	1146	THR	0	0.053	0.029	16.098	0.042	0.042	0.000	0.000	0.000	0.000
193	A	1147	LYS	1	0.877	0.946	10.334	-1.524	-1.524	0.000	0.000	0.000	0.000
194	A	1148	TYR	0	-0.019	-0.011	13.391	0.052	0.052	0.000	0.000	0.000	0.000
195	A	1149	GLN	0	0.051	0.052	15.083	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	1150	LEU	0	0.102	0.038	18.974	-0.024	-0.024	0.000	0.000	0.000	0.000
197	A	1151	HIS	0	0.013	0.057	16.611	-0.038	-0.038	0.000	0.000	0.000	0.000
198	A	1152	PRO	0	0.025	0.001	17.700	-0.038	-0.038	0.000	0.000	0.000	0.000
199	A	1153	THR	0	0.039	0.002	20.641	-0.027	-0.027	0.000	0.000	0.000	0.000
200	A	1154	LEU	0	-0.027	0.029	22.549	-0.021	-0.021	0.000	0.000	0.000	0.000
201	A	1155	VAL	0	0.025	0.006	22.678	-0.021	-0.021	0.000	0.000	0.000	0.000
202	A	1156	ASP	-1	-0.843	-0.930	24.784	0.103	0.103	0.000	0.000	0.000	0.000
203	A	1157	SER	0	-0.009	-0.015	26.652	-0.016	-0.016	0.000	0.000	0.000	0.000
204	A	1158	CYS	0	-0.027	-0.021	27.764	-0.009	-0.009	0.000	0.000	0.000	0.000
205	A	1159	PHE	0	-0.006	0.006	27.136	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	1160	GLN	0	-0.049	-0.053	28.490	-0.011	-0.011	0.000	0.000	0.000	0.000
207	A	1161	SER	0	0.004	0.003	32.659	-0.009	-0.009	0.000	0.000	0.000	0.000
208	A	1162	ILE	0	0.004	0.005	35.028	-0.005	-0.005	0.000	0.000	0.000	0.000
209	A	1163	ILE	0	-0.015	-0.010	35.490	-0.006	-0.006	0.000	0.000	0.000	0.000
210	A	1164	ALA	0	0.034	0.007	38.194	-0.004	-0.004	0.000	0.000	0.000	0.000
211	A	1165	LEU	0	-0.036	-0.003	40.265	-0.003	-0.003	0.000	0.000	0.000	0.000
212	A	1166	VAL	0	-0.072	-0.043	40.509	-0.006	-0.006	0.000	0.000	0.000	0.000
213	A	1167	LEU	0	-0.038	0.001	40.267	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	1168	ASP	-1	-0.903	-0.953	43.430	0.042	0.042	0.000	0.000	0.000	0.000
215	A	1169	GLN	0	-0.029	-0.016	44.885	-0.006	-0.006	0.000	0.000	0.000	0.000
216	A	1170	SER	0	-0.019	-0.009	47.249	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	1171	GLY	0	0.003	-0.011	48.056	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1172	ASN	0	-0.027	-0.015	45.359	0.001	0.001	0.000	0.000	0.000	0.000
219	A	1173	LYS	1	1.002	0.987	45.094	-0.029	-0.029	0.000	0.000	0.000	0.000
220	A	1174	ASN	0	-0.055	-0.028	42.105	0.002	0.002	0.000	0.000	0.000	0.000
221	A	1175	GLU	-1	-0.890	-0.940	40.564	0.019	0.019	0.000	0.000	0.000	0.000
222	A	1176	THR	0	0.003	-0.011	36.796	0.004	0.004	0.000	0.000	0.000	0.000
223	A	1177	PHE	0	-0.011	-0.008	38.301	-0.005	-0.005	0.000	0.000	0.000	0.000
224	A	1178	VAL	0	0.004	0.017	32.869	0.007	0.007	0.000	0.000	0.000	0.000
225	A	1179	PRO	0	0.013	-0.005	30.710	-0.004	-0.004	0.000	0.000	0.000	0.000
226	A	1180	PHE	0	-0.049	-0.023	32.821	-0.007	-0.007	0.000	0.000	0.000	0.000
227	A	1181	SER	0	0.024	-0.004	32.495	-0.008	-0.008	0.000	0.000	0.000	0.000
228	A	1182	ILE	0	-0.057	-0.023	28.999	0.008	0.008	0.000	0.000	0.000	0.000
229	A	1183	ASP	-1	-0.824	-0.895	31.998	0.033	0.033	0.000	0.000	0.000	0.000
230	A	1184	LYS	1	0.848	0.902	30.730	-0.068	-0.068	0.000	0.000	0.000	0.000
231	A	1185	PHE	0	0.002	0.014	25.005	0.006	0.006	0.000	0.000	0.000	0.000
232	A	1186	THR	0	0.007	-0.011	27.740	-0.008	-0.008	0.000	0.000	0.000	0.000
233	A	1187	PHE	0	-0.015	-0.009	21.236	0.013	0.013	0.000	0.000	0.000	0.000
234	A	1188	TYR	0	-0.028	-0.056	25.802	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	1189	ASN	0	-0.061	-0.035	23.872	0.015	0.015	0.000	0.000	0.000	0.000
236	A	1190	SER	0	-0.001	0.000	19.667	-0.016	-0.016	0.000	0.000	0.000	0.000
237	A	1191	SER	0	-0.045	-0.044	22.421	-0.006	-0.006	0.000	0.000	0.000	0.000
238	A	1192	ASP	-1	-0.946	-0.975	21.832	0.446	0.446	0.000	0.000	0.000	0.000
239	A	1193	ASN	0	-0.062	-0.032	23.351	0.007	0.007	0.000	0.000	0.000	0.000
240	A	1194	ASP	-1	-0.924	-0.964	25.484	0.313	0.313	0.000	0.000	0.000	0.000
241	A	1195	LEU	0	-0.054	-0.028	26.470	-0.011	-0.011	0.000	0.000	0.000	0.000
242	A	1196	LEU	0	-0.004	-0.003	25.686	0.002	0.002	0.000	0.000	0.000	0.000
243	A	1197	TRP	0	0.028	0.003	30.291	-0.012	-0.012	0.000	0.000	0.000	0.000
244	A	1198	CYS	0	0.002	0.006	31.508	0.002	0.002	0.000	0.000	0.000	0.000
245	A	1199	TYR	0	-0.043	-0.038	33.373	-0.006	-0.006	0.000	0.000	0.000	0.000
246	A	1200	THR	0	0.011	-0.021	35.306	0.004	0.004	0.000	0.000	0.000	0.000
247	A	1201	CYS	0	0.014	0.018	37.776	-0.002	-0.002	0.000	0.000	0.000	0.000
248	A	1202	GLY	0	0.032	0.013	40.389	0.000	0.000	0.000	0.000	0.000	0.000
249	A	1203	SER	0	-0.076	-0.040	42.415	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1204	LYN	0	0.070	0.047	43.625	-0.002	-0.002	0.000	0.000	0.000	0.000
251	A	1205	ASP	-1	-0.817	-0.891	44.863	0.022	0.022	0.000	0.000	0.000	0.000
252	A	1206	LYS	1	0.935	0.953	46.487	-0.035	-0.035	0.000	0.000	0.000	0.000
253	A	1207	GLN	0	-0.051	-0.017	49.166	-0.003	-0.003	0.000	0.000	0.000	0.000
254	A	1208	SER	0	-0.003	-0.001	46.712	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	1209	GLY	0	0.021	0.015	46.732	0.002	0.002	0.000	0.000	0.000	0.000
256	A	1210	GLU	-1	-0.919	-0.965	44.450	0.014	0.014	0.000	0.000	0.000	0.000
257	A	1211	LYS	1	0.824	0.906	41.748	-0.017	-0.017	0.000	0.000	0.000	0.000
258	A	1212	PHE	0	0.006	0.006	39.895	0.000	0.000	0.000	0.000	0.000	0.000
259	A	1213	LYS	1	0.755	0.881	37.733	-0.035	-0.035	0.000	0.000	0.000	0.000
260	A	1214	ALA	0	-0.019	-0.024	37.407	0.000	0.000	0.000	0.000	0.000	0.000
261	A	1215	ASP	-1	-0.836	-0.899	36.648	0.062	0.062	0.000	0.000	0.000	0.000
262	A	1216	ILE	0	-0.025	-0.031	32.276	0.002	0.002	0.000	0.000	0.000	0.000
263	A	1217	GLN	0	0.020	0.002	33.139	0.005	0.005	0.000	0.000	0.000	0.000
264	A	1218	LEU	0	0.008	0.012	26.671	0.001	0.001	0.000	0.000	0.000	0.000
265	A	1219	PHE	0	0.026	-0.002	30.504	0.007	0.007	0.000	0.000	0.000	0.000
266	A	1220	ASP	-1	-0.723	-0.854	28.695	0.235	0.235	0.000	0.000	0.000	0.000
267	A	1221	GLN	0	-0.057	-0.028	30.718	-0.018	-0.018	0.000	0.000	0.000	0.000
268	A	1222	HIS	0	-0.060	-0.027	31.226	-0.002	-0.002	0.000	0.000	0.000	0.000
269	A	1223	GLY	0	0.019	0.011	34.393	-0.007	-0.007	0.000	0.000	0.000	0.000
270	A	1224	GLN	0	-0.027	-0.011	30.312	-0.007	-0.007	0.000	0.000	0.000	0.000
271	A	1225	LEU	0	0.009	0.015	31.349	0.008	0.008	0.000	0.000	0.000	0.000
272	A	1226	VAL	0	0.005	0.019	25.544	0.006	0.006	0.000	0.000	0.000	0.000
273	A	1227	ALA	0	-0.022	-0.036	26.338	0.008	0.008	0.000	0.000	0.000	0.000
274	A	1228	GLN	0	0.014	0.001	28.417	-0.008	-0.008	0.000	0.000	0.000	0.000
275	A	1229	VAL	0	-0.054	-0.025	29.888	0.000	0.000	0.000	0.000	0.000	0.000
276	A	1230	ILE	0	0.012	0.016	32.349	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	1231	GLY	0	0.049	0.018	34.913	-0.004	-0.004	0.000	0.000	0.000	0.000
278	A	1232	PHE	0	-0.003	-0.002	31.711	-0.004	-0.004	0.000	0.000	0.000	0.000
279	A	1233	GLU	-1	-0.775	-0.877	34.806	0.022	0.022	0.000	0.000	0.000	0.000
280	A	1234	GLY	0	0.047	0.030	35.161	0.000	0.000	0.000	0.000	0.000	0.000
281	A	1235	ARG	1	0.776	0.860	36.915	-0.018	-0.018	0.000	0.000	0.000	0.000
282	A	1236	LYS	1	0.876	0.962	38.709	-0.030	-0.030	0.000	0.000	0.000	0.000
283	A	1237	ALA	0	0.028	0.013	37.605	-0.005	-0.005	0.000	0.000	0.000	0.000
284	A	1238	ASN	0	0.032	0.024	39.058	0.006	0.006	0.000	0.000	0.000	0.000
285	A	1239	PRO	0	0.051	0.016	34.001	-0.005	-0.005	0.000	0.000	0.000	0.000
286	A	1240	LYS	1	0.904	0.964	34.290	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	1241	ILE	0	-0.048	-0.025	35.483	-0.005	-0.005	0.000	0.000	0.000	0.000
288	A	1242	LEU	0	-0.002	0.006	30.416	-0.005	-0.005	0.000	0.000	0.000	0.000
289	A	1243	LEU	0	-0.049	-0.006	30.762	-0.004	-0.004	0.000	0.000	0.000	0.000
290	A	1244	MET	0	-0.025	-0.002	29.003	-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)