FMO DATABASE

FMODB ID: 5254Z

Calculation Name: 5L84-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5L84

Chain ID: A

ChEMBL ID:

UniProt ID: P96202

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:

Apendix: None

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	269
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3399536.686937
FMO2-HF: Nuclear repulsion	3299400.12497
FMO2-HF: Total energy	-100136.561967
FMO2-MP2: Total energy	-100429.433052

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:926:ASP)

Summations of interaction energy for fragment #1(A:926:ASP)

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.
190.658	192.72	0.005	-0.905	-1.163	0.006

Interaction energy analysis for fragmet #1(A:926:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.898 / q_NPA : -0.930

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	928	HIS	0	0.002	-0.007	3.848	-2.013	-0.210	0.004	-0.869	-0.938	0.006
4	A	929	PRO	0	-0.002	-0.004	5.862	-0.726	-0.726	0.000	0.000	0.000	0.000
5	A	930	LEU	0	-0.019	-0.010	7.963	-3.054	-3.054	0.000	0.000	0.000	0.000
6	A	931	LEU	0	-0.001	0.009	10.308	-1.625	-1.625	0.000	0.000	0.000	0.000
7	A	932	GLY	0	-0.017	0.004	8.124	-1.580	-1.580	0.000	0.000	0.000	0.000
8	A	933	VAL	0	-0.002	-0.006	7.049	2.021	2.021	0.000	0.000	0.000	0.000
9	A	934	GLY	0	0.052	0.006	8.907	-2.613	-2.613	0.000	0.000	0.000	0.000
10	A	935	VAL	0	-0.087	-0.033	12.308	0.607	0.607	0.000	0.000	0.000	0.000
11	A	936	THR	0	0.034	0.005	15.185	0.018	0.018	0.000	0.000	0.000	0.000
12	A	937	ASP	-1	-0.796	-0.858	18.688	12.816	12.816	0.000	0.000	0.000	0.000
13	A	938	PRO	0	-0.031	-0.028	21.527	-0.373	-0.373	0.000	0.000	0.000	0.000
14	A	939	THR	0	-0.104	-0.065	24.146	-0.640	-0.640	0.000	0.000	0.000	0.000
15	A	940	ASN	0	-0.067	-0.036	25.354	-0.372	-0.372	0.000	0.000	0.000	0.000
16	A	941	GLY	0	0.025	0.013	24.086	0.389	0.389	0.000	0.000	0.000	0.000
17	A	942	THR	0	-0.025	-0.012	21.230	0.264	0.264	0.000	0.000	0.000	0.000
18	A	943	ARG	1	0.752	0.884	12.118	-21.988	-21.988	0.000	0.000	0.000	0.000
19	A	944	VAL	0	0.001	-0.019	17.101	-0.587	-0.587	0.000	0.000	0.000	0.000
20	A	945	TRP	0	-0.012	-0.021	11.155	-0.386	-0.386	0.000	0.000	0.000	0.000
21	A	946	GLU	-1	-0.872	-0.921	12.548	17.450	17.450	0.000	0.000	0.000	0.000
22	A	947	SER	0	-0.014	-0.019	10.933	2.243	2.243	0.000	0.000	0.000	0.000
23	A	948	GLU	-1	-0.955	-0.973	11.488	21.743	21.743	0.000	0.000	0.000	0.000
24	A	949	LEU	0	-0.039	-0.016	12.632	1.348	1.348	0.000	0.000	0.000	0.000
25	A	950	ASP	-1	-0.748	-0.883	15.060	16.830	16.830	0.000	0.000	0.000	0.000
26	A	951	PRO	0	-0.038	-0.023	16.370	0.632	0.632	0.000	0.000	0.000	0.000
27	A	952	ASP	-1	-0.948	-0.977	16.155	19.458	19.458	0.000	0.000	0.000	0.000
28	A	953	LEU	0	0.011	0.014	10.113	1.053	1.053	0.000	0.000	0.000	0.000
29	A	954	LEU	0	-0.023	-0.016	9.512	-0.375	-0.375	0.000	0.000	0.000	0.000
30	A	955	TRP	0	0.004	-0.022	13.020	-1.373	-1.373	0.000	0.000	0.000	0.000
31	A	956	LEU	0	-0.002	-0.003	14.782	-1.110	-1.110	0.000	0.000	0.000	0.000
32	A	957	ALA	0	0.009	0.010	18.160	-0.889	-0.889	0.000	0.000	0.000	0.000
33	A	958	ASP	-1	-0.839	-0.912	20.642	13.325	13.325	0.000	0.000	0.000	0.000
34	A	959	PHE	0	-0.026	-0.014	21.865	-0.582	-0.582	0.000	0.000	0.000	0.000
35	A	960	VAL	0	-0.007	0.004	23.462	0.236	0.236	0.000	0.000	0.000	0.000
36	A	961	ILE	0	0.016	0.002	26.419	-0.357	-0.357	0.000	0.000	0.000	0.000
37	A	962	ASP	-1	-0.857	-0.895	29.484	9.516	9.516	0.000	0.000	0.000	0.000
38	A	963	ASP	-1	-0.929	-0.967	29.911	9.938	9.938	0.000	0.000	0.000	0.000
39	A	964	LEU	0	-0.071	-0.023	27.614	0.216	0.216	0.000	0.000	0.000	0.000
40	A	965	VAL	0	0.014	0.010	21.205	0.007	0.007	0.000	0.000	0.000	0.000
41	A	966	VAL	0	-0.029	-0.013	23.404	0.092	0.092	0.000	0.000	0.000	0.000
42	A	967	LEU	0	0.024	0.013	16.598	0.399	0.399	0.000	0.000	0.000	0.000
43	A	968	PRO	0	0.006	0.018	18.900	-0.533	-0.533	0.000	0.000	0.000	0.000
44	A	969	GLY	0	0.042	0.000	20.552	0.480	0.480	0.000	0.000	0.000	0.000
45	A	970	ALA	0	0.035	0.008	19.408	0.138	0.138	0.000	0.000	0.000	0.000
46	A	971	ALA	0	-0.008	-0.014	16.450	0.661	0.661	0.000	0.000	0.000	0.000
47	A	972	TYR	0	0.019	-0.001	16.333	0.808	0.808	0.000	0.000	0.000	0.000
48	A	973	ALA	0	0.021	0.011	18.386	0.078	0.078	0.000	0.000	0.000	0.000
49	A	974	GLU	-1	-0.706	-0.837	11.183	22.540	22.540	0.000	0.000	0.000	0.000
50	A	975	ILE	0	-0.007	-0.004	13.473	0.781	0.781	0.000	0.000	0.000	0.000
51	A	976	ALA	0	0.017	0.005	14.539	0.446	0.446	0.000	0.000	0.000	0.000
52	A	977	LEU	0	-0.007	-0.003	15.004	-0.203	-0.203	0.000	0.000	0.000	0.000
53	A	978	ALA	0	0.003	0.006	10.440	0.220	0.220	0.000	0.000	0.000	0.000
54	A	979	ALA	0	0.016	0.009	12.200	0.651	0.651	0.000	0.000	0.000	0.000
55	A	980	ALA	0	0.023	0.016	14.468	-0.223	-0.223	0.000	0.000	0.000	0.000
56	A	981	THR	0	-0.024	-0.028	11.371	-0.896	-0.896	0.000	0.000	0.000	0.000
57	A	982	ASP	-1	-0.799	-0.866	9.789	26.924	26.924	0.000	0.000	0.000	0.000
58	A	983	THR	0	-0.057	-0.040	12.085	-0.235	-0.235	0.000	0.000	0.000	0.000
59	A	984	PHE	0	-0.031	-0.023	15.719	-0.786	-0.786	0.000	0.000	0.000	0.000
60	A	985	ALA	0	-0.002	0.004	15.801	0.610	0.610	0.000	0.000	0.000	0.000
61	A	986	VAL	0	-0.033	-0.023	15.446	-1.048	-1.048	0.000	0.000	0.000	0.000
62	A	987	GLU	-1	-0.956	-0.971	16.072	14.807	14.807	0.000	0.000	0.000	0.000
63	A	988	GLN	0	-0.050	-0.054	16.934	-1.218	-1.218	0.000	0.000	0.000	0.000
64	A	989	ASP	-1	-0.929	-0.944	14.960	16.802	16.802	0.000	0.000	0.000	0.000
65	A	990	GLN	0	-0.051	-0.041	15.202	0.831	0.831	0.000	0.000	0.000	0.000
66	A	991	PRO	0	-0.004	0.009	16.493	-0.837	-0.837	0.000	0.000	0.000	0.000
67	A	992	TRP	0	-0.024	-0.030	15.543	-1.033	-1.033	0.000	0.000	0.000	0.000
68	A	993	MET	0	-0.027	0.001	20.172	-0.101	-0.101	0.000	0.000	0.000	0.000
69	A	994	ILE	0	-0.006	0.005	19.180	0.055	0.055	0.000	0.000	0.000	0.000
70	A	995	SER	0	-0.020	-0.004	22.975	-0.274	-0.274	0.000	0.000	0.000	0.000
71	A	996	GLU	-1	-0.825	-0.913	25.747	9.727	9.727	0.000	0.000	0.000	0.000
72	A	997	LEU	0	-0.018	-0.003	21.530	0.601	0.601	0.000	0.000	0.000	0.000
73	A	998	ASP	-1	-0.807	-0.887	25.371	10.091	10.091	0.000	0.000	0.000	0.000
74	A	999	LEU	0	-0.036	-0.024	23.749	0.481	0.481	0.000	0.000	0.000	0.000
75	A	1000	ARG	1	0.790	0.890	27.032	-11.749	-11.749	0.000	0.000	0.000	0.000
76	A	1001	GLN	0	0.006	-0.012	27.565	-0.603	-0.603	0.000	0.000	0.000	0.000
77	A	1002	MET	0	0.029	0.031	26.012	0.479	0.479	0.000	0.000	0.000	0.000
78	A	1003	LEU	0	-0.035	-0.010	20.086	-0.145	-0.145	0.000	0.000	0.000	0.000
79	A	1004	HIS	0	0.052	0.019	23.002	0.522	0.522	0.000	0.000	0.000	0.000
80	A	1005	VAL	0	0.007	0.007	18.437	0.231	0.231	0.000	0.000	0.000	0.000
81	A	1006	THR	0	-0.029	-0.014	21.326	-0.324	-0.324	0.000	0.000	0.000	0.000
82	A	1007	PRO	0	-0.002	-0.006	19.655	0.598	0.598	0.000	0.000	0.000	0.000
83	A	1008	GLY	0	-0.026	-0.002	17.869	-0.701	-0.701	0.000	0.000	0.000	0.000
84	A	1009	THR	0	-0.052	-0.041	18.666	-0.741	-0.741	0.000	0.000	0.000	0.000
85	A	1010	VAL	0	-0.006	0.000	15.589	0.950	0.950	0.000	0.000	0.000	0.000
86	A	1011	LEU	0	-0.003	0.012	15.061	-1.663	-1.663	0.000	0.000	0.000	0.000
87	A	1012	VAL	0	-0.022	-0.021	15.688	0.813	0.813	0.000	0.000	0.000	0.000
88	A	1013	THR	0	-0.006	-0.001	15.690	-0.995	-0.995	0.000	0.000	0.000	0.000
89	A	1014	THR	0	-0.033	-0.023	17.608	0.035	0.035	0.000	0.000	0.000	0.000
90	A	1015	LEU	0	0.023	0.019	17.761	-0.347	-0.347	0.000	0.000	0.000	0.000
91	A	1016	THR	0	-0.002	-0.005	20.778	-0.199	-0.199	0.000	0.000	0.000	0.000
92	A	1017	GLY	0	-0.017	-0.014	23.748	-0.179	-0.179	0.000	0.000	0.000	0.000
93	A	1018	ASP	-1	-0.852	-0.911	23.934	11.503	11.503	0.000	0.000	0.000	0.000
94	A	1019	GLU	-1	-0.902	-0.958	21.182	12.410	12.410	0.000	0.000	0.000	0.000
95	A	1020	GLN	0	-0.051	-0.033	22.535	0.244	0.244	0.000	0.000	0.000	0.000
96	A	1021	ARG	1	0.858	0.910	25.470	-10.731	-10.731	0.000	0.000	0.000	0.000
97	A	1022	CYS	0	-0.029	0.011	21.371	0.203	0.203	0.000	0.000	0.000	0.000
98	A	1023	GLN	0	0.030	0.023	24.051	-0.386	-0.386	0.000	0.000	0.000	0.000
99	A	1024	VAL	0	0.030	0.011	18.648	0.423	0.423	0.000	0.000	0.000	0.000
100	A	1025	GLU	-1	-0.802	-0.880	21.788	11.367	11.367	0.000	0.000	0.000	0.000
101	A	1026	ILE	0	0.013	0.019	18.341	0.587	0.587	0.000	0.000	0.000	0.000
102	A	1027	ARG	1	0.818	0.889	20.052	-14.155	-14.155	0.000	0.000	0.000	0.000
103	A	1028	THR	0	0.060	0.029	19.805	0.721	0.721	0.000	0.000	0.000	0.000
104	A	1029	ARG	1	0.790	0.873	16.806	-18.103	-18.103	0.000	0.000	0.000	0.000
105	A	1030	SER	0	0.001	0.003	21.598	0.068	0.068	0.000	0.000	0.000	0.000
106	A	1031	GLY	0	0.021	0.005	23.531	-0.414	-0.414	0.000	0.000	0.000	0.000
107	A	1032	SER	0	-0.045	-0.041	22.134	0.653	0.653	0.000	0.000	0.000	0.000
108	A	1033	SER	0	-0.041	-0.015	23.578	0.146	0.146	0.000	0.000	0.000	0.000
109	A	1034	GLY	0	0.033	0.029	25.522	-0.578	-0.578	0.000	0.000	0.000	0.000
110	A	1035	TRP	0	0.011	-0.007	21.039	0.092	0.092	0.000	0.000	0.000	0.000
111	A	1036	THR	0	0.000	0.025	24.906	-0.671	-0.671	0.000	0.000	0.000	0.000
112	A	1037	THR	0	-0.035	-0.016	24.459	0.457	0.457	0.000	0.000	0.000	0.000
113	A	1038	HIS	0	0.015	0.004	22.782	-0.201	-0.201	0.000	0.000	0.000	0.000
114	A	1039	ALA	0	0.010	0.012	22.318	-0.311	-0.311	0.000	0.000	0.000	0.000
115	A	1040	THR	0	-0.009	-0.006	24.035	0.152	0.152	0.000	0.000	0.000	0.000
116	A	1041	ALA	0	0.001	0.010	21.963	-0.181	-0.181	0.000	0.000	0.000	0.000
117	A	1042	THR	0	-0.052	-0.020	24.105	0.037	0.037	0.000	0.000	0.000	0.000
118	A	1043	VAL	0	-0.006	-0.011	19.194	-0.013	-0.013	0.000	0.000	0.000	0.000
119	A	1044	ALA	0	0.031	0.017	22.589	-0.172	-0.172	0.000	0.000	0.000	0.000
120	A	1045	ARG	1	0.891	0.954	20.598	-12.572	-12.572	0.000	0.000	0.000	0.000
121	A	1046	ALA	0	-0.023	0.001	21.985	-0.423	-0.423	0.000	0.000	0.000	0.000
122	A	1047	GLU	-1	-0.866	-0.946	23.963	9.679	9.679	0.000	0.000	0.000	0.000
123	A	1048	PRO	0	-0.029	-0.022	26.571	0.183	0.183	0.000	0.000	0.000	0.000
124	A	1049	LEU	0	0.027	0.034	27.031	-0.257	-0.257	0.000	0.000	0.000	0.000
125	A	1050	ALA	0	-0.073	-0.033	28.682	-0.462	-0.462	0.000	0.000	0.000	0.000
126	A	1062	THR	0	0.029	0.016	44.714	0.021	0.021	0.000	0.000	0.000	0.000
127	A	1063	THR	0	-0.064	-0.042	45.880	-0.141	-0.141	0.000	0.000	0.000	0.000
128	A	1064	ALA	0	-0.020	-0.003	47.706	0.006	0.006	0.000	0.000	0.000	0.000
129	A	1065	ASP	-1	-0.896	-0.967	42.740	7.007	7.007	0.000	0.000	0.000	0.000
130	A	1066	LEU	0	-0.006	-0.013	43.352	0.163	0.163	0.000	0.000	0.000	0.000
131	A	1067	GLU	-1	-0.760	-0.853	37.826	8.098	8.098	0.000	0.000	0.000	0.000
132	A	1068	ASP	-1	-0.846	-0.910	42.062	6.719	6.719	0.000	0.000	0.000	0.000
133	A	1069	GLN	0	-0.096	-0.065	38.961	0.329	0.329	0.000	0.000	0.000	0.000
134	A	1070	LEU	0	0.000	-0.005	37.784	-0.153	-0.153	0.000	0.000	0.000	0.000
135	A	1071	ASP	-1	-0.830	-0.913	36.589	8.579	8.579	0.000	0.000	0.000	0.000
136	A	1072	PRO	0	-0.048	-0.031	31.793	0.044	0.044	0.000	0.000	0.000	0.000
137	A	1073	ASP	-1	-0.869	-0.942	32.727	9.694	9.694	0.000	0.000	0.000	0.000
138	A	1074	ASP	-1	-0.931	-0.954	34.778	7.738	7.738	0.000	0.000	0.000	0.000
139	A	1075	LEU	0	-0.073	-0.027	31.855	-0.048	-0.048	0.000	0.000	0.000	0.000
140	A	1076	TYR	0	-0.020	-0.043	27.234	0.099	0.099	0.000	0.000	0.000	0.000
141	A	1077	GLN	0	0.012	0.005	32.638	0.311	0.311	0.000	0.000	0.000	0.000
142	A	1078	ARG	1	0.801	0.897	35.767	-8.352	-8.352	0.000	0.000	0.000	0.000
143	A	1079	LEU	0	-0.031	-0.020	30.664	-0.098	-0.098	0.000	0.000	0.000	0.000
144	A	1080	ARG	1	0.876	0.944	29.501	-10.189	-10.189	0.000	0.000	0.000	0.000
145	A	1081	GLY	0	-0.064	-0.033	33.889	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	1082	ALA	0	-0.070	-0.038	36.055	-0.243	-0.243	0.000	0.000	0.000	0.000
147	A	1083	GLY	0	0.078	0.040	34.033	-0.032	-0.032	0.000	0.000	0.000	0.000
148	A	1084	GLN	0	-0.009	-0.013	26.802	0.402	0.402	0.000	0.000	0.000	0.000
149	A	1085	GLN	0	-0.030	0.005	28.704	-0.177	-0.177	0.000	0.000	0.000	0.000
150	A	1086	HIS	0	-0.010	-0.015	24.780	0.130	0.130	0.000	0.000	0.000	0.000
151	A	1087	GLY	0	0.006	0.014	24.989	-0.491	-0.491	0.000	0.000	0.000	0.000
152	A	1088	PRO	0	-0.007	-0.024	23.416	0.168	0.168	0.000	0.000	0.000	0.000
153	A	1089	ALA	0	-0.077	-0.038	19.074	-0.007	-0.007	0.000	0.000	0.000	0.000
154	A	1090	PHE	0	0.044	-0.004	19.220	0.317	0.317	0.000	0.000	0.000	0.000
155	A	1091	GLN	0	0.007	0.029	22.935	-0.176	-0.176	0.000	0.000	0.000	0.000
156	A	1092	GLY	0	-0.014	-0.024	24.149	0.013	0.013	0.000	0.000	0.000	0.000
157	A	1093	ILE	0	-0.019	-0.010	24.882	-0.145	-0.145	0.000	0.000	0.000	0.000
158	A	1094	VAL	0	-0.044	-0.033	28.382	-0.089	-0.089	0.000	0.000	0.000	0.000
159	A	1095	GLY	0	-0.008	-0.014	30.204	-0.306	-0.306	0.000	0.000	0.000	0.000
160	A	1096	LEU	0	-0.010	0.000	32.350	0.291	0.291	0.000	0.000	0.000	0.000
161	A	1097	ALA	0	0.028	0.023	34.773	-0.238	-0.238	0.000	0.000	0.000	0.000
162	A	1098	VAL	0	0.017	0.020	36.937	0.201	0.201	0.000	0.000	0.000	0.000
163	A	1099	THR	0	-0.008	0.004	39.507	-0.179	-0.179	0.000	0.000	0.000	0.000
164	A	1100	GLN	0	-0.042	-0.033	41.854	-0.136	-0.136	0.000	0.000	0.000	0.000
165	A	1101	ALA	0	-0.039	-0.024	42.918	-0.073	-0.073	0.000	0.000	0.000	0.000
166	A	1102	GLY	0	-0.012	0.000	41.732	-0.034	-0.034	0.000	0.000	0.000	0.000
167	A	1103	VAL	0	-0.017	-0.009	36.442	0.153	0.153	0.000	0.000	0.000	0.000
168	A	1104	ALA	0	0.049	0.042	34.252	-0.118	-0.118	0.000	0.000	0.000	0.000
169	A	1105	ARG	1	0.816	0.875	33.701	-7.952	-7.952	0.000	0.000	0.000	0.000
170	A	1106	ALA	0	0.050	0.026	30.265	-0.125	-0.125	0.000	0.000	0.000	0.000
171	A	1107	GLN	0	-0.006	0.001	29.797	-0.040	-0.040	0.000	0.000	0.000	0.000
172	A	1108	VAL	0	-0.002	0.007	25.107	-0.033	-0.033	0.000	0.000	0.000	0.000
173	A	1109	ARG	1	0.944	0.973	23.298	-11.334	-11.334	0.000	0.000	0.000	0.000
174	A	1110	LEU	0	0.112	0.052	15.500	-0.029	-0.029	0.000	0.000	0.000	0.000
175	A	1111	PRO	0	-0.036	-0.007	20.182	0.150	0.150	0.000	0.000	0.000	0.000
176	A	1112	ALA	0	-0.024	-0.024	19.071	0.764	0.764	0.000	0.000	0.000	0.000
177	A	1113	SER	0	0.018	0.005	18.095	0.651	0.651	0.000	0.000	0.000	0.000
178	A	1114	ALA	0	0.059	0.043	16.479	0.824	0.824	0.000	0.000	0.000	0.000
179	A	1115	ARG	1	0.867	0.935	14.424	-14.887	-14.887	0.000	0.000	0.000	0.000
180	A	1116	THR	0	-0.015	-0.010	11.048	0.739	0.739	0.000	0.000	0.000	0.000
181	A	1117	GLY	0	0.063	0.033	8.210	-0.205	-0.205	0.000	0.000	0.000	0.000
182	A	1118	SER	0	-0.066	-0.028	8.795	0.965	0.965	0.000	0.000	0.000	0.000
183	A	1119	ARG	1	0.849	0.896	6.363	-34.943	-34.943	0.000	0.000	0.000	0.000
184	A	1120	GLU	-1	-0.819	-0.886	3.609	40.028	40.287	0.001	-0.036	-0.225	0.000
185	A	1121	PHE	0	-0.071	-0.025	6.139	-0.024	-0.024	0.000	0.000	0.000	0.000
186	A	1122	MET	0	0.001	0.012	9.692	-0.142	-0.142	0.000	0.000	0.000	0.000
187	A	1123	LEU	0	-0.037	-0.024	12.640	-1.350	-1.350	0.000	0.000	0.000	0.000
188	A	1124	HIS	0	0.008	-0.003	13.588	-0.274	-0.274	0.000	0.000	0.000	0.000
189	A	1125	PRO	0	0.043	0.017	13.817	-1.103	-1.103	0.000	0.000	0.000	0.000
190	A	1126	VAL	0	0.007	0.016	16.253	-0.930	-0.930	0.000	0.000	0.000	0.000
191	A	1127	MET	0	-0.026	-0.006	17.642	-0.741	-0.741	0.000	0.000	0.000	0.000
192	A	1128	MET	0	0.001	0.015	18.880	-0.501	-0.501	0.000	0.000	0.000	0.000
193	A	1129	ASP	-1	-0.784	-0.893	20.653	11.970	11.970	0.000	0.000	0.000	0.000
194	A	1130	ILE	0	-0.041	-0.012	20.922	-0.621	-0.621	0.000	0.000	0.000	0.000
195	A	1131	ALA	0	-0.022	-0.005	23.450	-0.551	-0.551	0.000	0.000	0.000	0.000
196	A	1132	LEU	0	0.002	0.009	23.723	-0.540	-0.540	0.000	0.000	0.000	0.000
197	A	1133	GLN	0	-0.040	-0.015	24.812	-0.761	-0.761	0.000	0.000	0.000	0.000
198	A	1134	THR	0	-0.031	-0.025	28.577	-0.474	-0.474	0.000	0.000	0.000	0.000
199	A	1135	LEU	0	0.050	0.022	30.091	-0.382	-0.382	0.000	0.000	0.000	0.000
200	A	1136	GLY	0	0.016	0.019	32.087	-0.316	-0.316	0.000	0.000	0.000	0.000
201	A	1137	ALA	0	-0.026	-0.020	33.845	-0.183	-0.183	0.000	0.000	0.000	0.000
202	A	1138	THR	0	-0.034	-0.013	35.156	-0.267	-0.267	0.000	0.000	0.000	0.000
203	A	1139	ARG	1	0.894	0.951	37.620	-6.942	-6.942	0.000	0.000	0.000	0.000
204	A	1140	THR	0	-0.062	-0.046	39.279	-0.164	-0.164	0.000	0.000	0.000	0.000
205	A	1141	ALA	0	0.053	0.034	36.738	-0.011	-0.011	0.000	0.000	0.000	0.000
206	A	1142	THR	0	-0.058	-0.037	38.727	0.100	0.100	0.000	0.000	0.000	0.000
207	A	1143	ASP	-1	-0.916	-0.952	40.973	6.962	6.962	0.000	0.000	0.000	0.000
208	A	1144	LEU	0	-0.028	-0.004	39.511	-0.136	-0.136	0.000	0.000	0.000	0.000
209	A	1145	ALA	0	-0.055	-0.015	40.152	-0.054	-0.054	0.000	0.000	0.000	0.000
210	A	1159	ALA	0	0.007	0.007	38.854	-0.086	-0.086	0.000	0.000	0.000	0.000
211	A	1160	LEU	0	-0.032	-0.004	31.979	-0.020	-0.020	0.000	0.000	0.000	0.000
212	A	1161	VAL	0	0.000	-0.024	34.217	-0.156	-0.156	0.000	0.000	0.000	0.000
213	A	1162	VAL	0	-0.028	-0.009	29.523	0.243	0.243	0.000	0.000	0.000	0.000
214	A	1163	PRO	0	0.057	0.006	26.894	-0.236	-0.236	0.000	0.000	0.000	0.000
215	A	1164	VAL	0	-0.051	-0.016	29.087	0.178	0.178	0.000	0.000	0.000	0.000
216	A	1165	ARG	1	0.791	0.888	28.558	-9.618	-9.618	0.000	0.000	0.000	0.000
217	A	1166	PHE	0	-0.023	-0.014	24.196	-0.062	-0.062	0.000	0.000	0.000	0.000
218	A	1167	ALA	0	0.029	0.008	27.708	0.122	0.122	0.000	0.000	0.000	0.000
219	A	1168	GLY	0	0.014	0.017	27.799	-0.074	-0.074	0.000	0.000	0.000	0.000
220	A	1169	VAL	0	-0.022	-0.009	21.630	-0.046	-0.046	0.000	0.000	0.000	0.000
221	A	1170	HIS	1	0.829	0.894	23.204	-10.116	-10.116	0.000	0.000	0.000	0.000
222	A	1171	VAL	0	0.020	-0.002	18.122	-0.097	-0.097	0.000	0.000	0.000	0.000
223	A	1172	TYR	0	-0.044	-0.039	21.271	-0.070	-0.070	0.000	0.000	0.000	0.000
224	A	1173	GLY	0	0.006	-0.005	18.747	-0.283	-0.283	0.000	0.000	0.000	0.000
225	A	1174	ASP	-1	-0.799	-0.871	15.139	16.871	16.871	0.000	0.000	0.000	0.000
226	A	1175	ILE	0	0.026	0.009	16.684	-0.763	-0.763	0.000	0.000	0.000	0.000
227	A	1176	THR	0	-0.087	-0.069	14.677	-0.484	-0.484	0.000	0.000	0.000	0.000
228	A	1177	ARG	1	0.858	0.927	17.880	-13.585	-13.585	0.000	0.000	0.000	0.000
229	A	1178	GLY	0	0.017	-0.004	20.323	-0.611	-0.611	0.000	0.000	0.000	0.000
230	A	1179	VAL	0	-0.056	-0.030	23.055	0.103	0.103	0.000	0.000	0.000	0.000
231	A	1180	ARG	1	0.818	0.898	26.171	-9.170	-9.170	0.000	0.000	0.000	0.000
232	A	1181	ALA	0	0.028	0.026	26.968	0.290	0.290	0.000	0.000	0.000	0.000
233	A	1182	VAL	0	-0.052	-0.028	28.862	-0.365	-0.365	0.000	0.000	0.000	0.000
234	A	1183	GLY	0	0.061	0.039	30.944	0.270	0.270	0.000	0.000	0.000	0.000
235	A	1184	SER	0	-0.077	-0.054	32.620	-0.321	-0.321	0.000	0.000	0.000	0.000
236	A	1185	LEU	0	0.060	0.018	34.614	0.206	0.206	0.000	0.000	0.000	0.000
237	A	1186	ALA	0	-0.018	0.012	37.038	-0.257	-0.257	0.000	0.000	0.000	0.000
238	A	1187	ALA	0	0.031	0.010	39.355	0.157	0.157	0.000	0.000	0.000	0.000
239	A	1188	ALA	0	-0.011	0.005	40.401	-0.186	-0.186	0.000	0.000	0.000	0.000
240	A	1189	GLY	0	-0.036	-0.024	42.324	0.045	0.045	0.000	0.000	0.000	0.000
241	A	1190	ASP	-1	-0.864	-0.925	42.225	7.424	7.424	0.000	0.000	0.000	0.000
242	A	1191	ARG	1	0.814	0.913	37.720	-7.683	-7.683	0.000	0.000	0.000	0.000
243	A	1192	LEU	0	0.008	0.010	37.094	-0.158	-0.158	0.000	0.000	0.000	0.000
244	A	1193	VAL	0	0.015	-0.001	34.925	0.247	0.247	0.000	0.000	0.000	0.000
245	A	1194	GLY	0	0.013	-0.007	34.000	-0.265	-0.265	0.000	0.000	0.000	0.000
246	A	1195	GLU	-1	-0.873	-0.893	31.357	8.908	8.908	0.000	0.000	0.000	0.000
247	A	1196	VAL	0	-0.007	-0.015	26.715	-0.085	-0.085	0.000	0.000	0.000	0.000
248	A	1197	VAL	0	0.002	0.005	27.616	0.197	0.197	0.000	0.000	0.000	0.000
249	A	1198	LEU	0	-0.018	0.003	21.748	-0.139	-0.139	0.000	0.000	0.000	0.000
250	A	1199	THR	0	0.032	0.015	25.412	0.061	0.061	0.000	0.000	0.000	0.000
251	A	1200	ASP	-1	-0.744	-0.859	23.946	11.179	11.179	0.000	0.000	0.000	0.000
252	A	1201	ALA	0	-0.016	-0.023	25.536	-0.381	-0.381	0.000	0.000	0.000	0.000
253	A	1202	ASN	0	-0.117	-0.058	26.717	-0.574	-0.574	0.000	0.000	0.000	0.000
254	A	1203	GLY	0	-0.008	0.003	29.407	-0.283	-0.283	0.000	0.000	0.000	0.000
255	A	1204	GLN	0	-0.019	-0.013	26.437	-0.210	-0.210	0.000	0.000	0.000	0.000
256	A	1205	PRO	0	0.011	-0.007	26.236	0.368	0.368	0.000	0.000	0.000	0.000
257	A	1206	LEU	0	-0.064	-0.012	21.069	0.171	0.171	0.000	0.000	0.000	0.000
258	A	1207	LEU	0	0.000	-0.002	21.037	0.566	0.566	0.000	0.000	0.000	0.000
259	A	1208	VAL	0	-0.020	-0.004	23.398	-0.398	-0.398	0.000	0.000	0.000	0.000
260	A	1209	VAL	0	-0.014	-0.011	24.829	0.387	0.387	0.000	0.000	0.000	0.000
261	A	1210	ASP	-1	-0.806	-0.880	27.480	9.664	9.664	0.000	0.000	0.000	0.000
262	A	1211	GLU	-1	-0.914	-0.951	29.908	8.933	8.933	0.000	0.000	0.000	0.000
263	A	1212	VAL	0	-0.022	-0.025	28.280	0.490	0.490	0.000	0.000	0.000	0.000
264	A	1213	GLU	-1	-0.905	-0.948	30.587	8.478	8.478	0.000	0.000	0.000	0.000
265	A	1214	MET	0	-0.029	-0.015	31.416	0.463	0.463	0.000	0.000	0.000	0.000
266	A	1215	ALA	0	0.015	0.006	33.602	-0.323	-0.323	0.000	0.000	0.000	0.000
267	A	1216	VAL	0	-0.012	-0.007	34.674	0.171	0.171	0.000	0.000	0.000	0.000
268	A	1217	LEU	0	-0.014	-0.002	31.917	0.026	0.026	0.000	0.000	0.000	0.000
269	A	1218	GLY	0	-0.060	-0.061	35.213	-0.214	-0.214	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:926:ASP)