FMO DATABASE

FMODB ID: K9VJ3

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:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptH
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	269
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3393789.77367
FMO2-HF: Nuclear repulsion	3293655.246047
FMO2-HF: Total energy	-100134.527623
FMO2-MP2: Total energy	-100427.345224

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.
216.374	219.584	0.104	-1.599	-1.714	-0.004

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 : -0.964 / q_NPA : -0.990

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	0.001	-0.010	3.650	1.514	3.341	-0.016	-0.917	-0.893	0.002
4	A	929	PRO	0	0.010	0.002	5.365	-1.968	-1.968	0.000	0.000	0.000	0.000
5	A	930	LEU	0	-0.018	-0.011	7.557	-2.949	-2.949	0.000	0.000	0.000	0.000
6	A	931	LEU	0	-0.005	0.017	9.721	-1.732	-1.732	0.000	0.000	0.000	0.000
7	A	932	GLY	0	0.024	0.008	8.964	-1.717	-1.717	0.000	0.000	0.000	0.000
8	A	933	VAL	0	0.003	0.004	8.005	1.007	1.007	0.000	0.000	0.000	0.000
9	A	934	GLY	0	0.027	0.004	9.438	-2.010	-2.010	0.000	0.000	0.000	0.000
10	A	935	VAL	0	-0.067	-0.036	12.471	0.274	0.274	0.000	0.000	0.000	0.000
11	A	936	THR	0	0.000	-0.008	15.298	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	937	ASP	-1	-0.842	-0.894	18.477	12.401	12.401	0.000	0.000	0.000	0.000
13	A	938	PRO	0	-0.021	-0.018	21.595	-0.269	-0.269	0.000	0.000	0.000	0.000
14	A	939	THR	0	-0.121	-0.069	24.029	-0.534	-0.534	0.000	0.000	0.000	0.000
15	A	940	ASN	0	0.005	-0.007	24.981	-0.179	-0.179	0.000	0.000	0.000	0.000
16	A	941	GLY	0	0.009	0.007	23.838	0.290	0.290	0.000	0.000	0.000	0.000
17	A	942	THR	0	-0.037	-0.014	21.677	0.365	0.365	0.000	0.000	0.000	0.000
18	A	943	ARG	1	0.840	0.950	11.861	-20.630	-20.630	0.000	0.000	0.000	0.000
19	A	944	VAL	0	-0.011	-0.027	17.416	-0.393	-0.393	0.000	0.000	0.000	0.000
20	A	945	TRP	0	-0.043	-0.030	11.368	-0.629	-0.629	0.000	0.000	0.000	0.000
21	A	946	GLU	-1	-0.907	-0.964	13.196	17.207	17.207	0.000	0.000	0.000	0.000
22	A	947	SER	0	-0.040	-0.018	10.963	1.855	1.855	0.000	0.000	0.000	0.000
23	A	948	GLU	-1	-0.927	-0.965	11.912	20.237	20.237	0.000	0.000	0.000	0.000
24	A	949	LEU	0	-0.053	-0.026	12.726	1.217	1.217	0.000	0.000	0.000	0.000
25	A	950	ASP	-1	-0.803	-0.927	15.175	17.040	17.040	0.000	0.000	0.000	0.000
26	A	951	PRO	0	-0.013	-0.008	16.341	0.603	0.603	0.000	0.000	0.000	0.000
27	A	952	ASP	-1	-0.974	-0.982	16.160	19.543	19.543	0.000	0.000	0.000	0.000
28	A	953	LEU	0	0.031	0.023	10.502	1.398	1.398	0.000	0.000	0.000	0.000
29	A	954	LEU	0	-0.056	-0.036	9.155	-0.126	-0.126	0.000	0.000	0.000	0.000
30	A	955	TRP	0	0.017	0.000	12.893	-1.500	-1.500	0.000	0.000	0.000	0.000
31	A	956	LEU	0	0.000	-0.023	14.339	-1.134	-1.134	0.000	0.000	0.000	0.000
32	A	957	ALA	0	0.011	0.014	17.675	-0.881	-0.881	0.000	0.000	0.000	0.000
33	A	958	ASP	-1	-0.861	-0.925	20.124	14.136	14.136	0.000	0.000	0.000	0.000
34	A	959	PHE	0	-0.029	-0.003	21.175	-0.623	-0.623	0.000	0.000	0.000	0.000
35	A	960	VAL	0	0.002	0.002	22.832	0.139	0.139	0.000	0.000	0.000	0.000
36	A	961	ILE	0	0.004	-0.001	25.999	-0.362	-0.362	0.000	0.000	0.000	0.000
37	A	962	ASP	-1	-0.898	-0.940	28.947	9.525	9.525	0.000	0.000	0.000	0.000
38	A	963	ASP	-1	-0.973	-0.987	30.018	9.800	9.800	0.000	0.000	0.000	0.000
39	A	964	LEU	0	-0.069	-0.034	27.489	0.215	0.215	0.000	0.000	0.000	0.000
40	A	965	VAL	0	0.007	0.006	20.920	0.050	0.050	0.000	0.000	0.000	0.000
41	A	966	VAL	0	-0.006	0.005	23.143	0.043	0.043	0.000	0.000	0.000	0.000
42	A	967	LEU	0	-0.011	-0.004	16.166	0.488	0.488	0.000	0.000	0.000	0.000
43	A	968	PRO	0	0.008	0.024	18.346	-0.567	-0.567	0.000	0.000	0.000	0.000
44	A	969	GLY	0	0.061	0.007	19.977	0.518	0.518	0.000	0.000	0.000	0.000
45	A	970	ALA	0	0.028	0.007	19.389	0.126	0.126	0.000	0.000	0.000	0.000
46	A	971	ALA	0	-0.017	-0.019	15.818	0.603	0.603	0.000	0.000	0.000	0.000
47	A	972	TYR	0	0.016	0.005	15.918	0.767	0.767	0.000	0.000	0.000	0.000
48	A	973	ALA	0	0.031	0.015	17.967	0.056	0.056	0.000	0.000	0.000	0.000
49	A	974	GLU	-1	-0.700	-0.849	10.974	23.690	23.690	0.000	0.000	0.000	0.000
50	A	975	ILE	0	-0.001	0.006	13.152	0.804	0.804	0.000	0.000	0.000	0.000
51	A	976	ALA	0	0.009	0.004	14.223	0.287	0.287	0.000	0.000	0.000	0.000
52	A	977	LEU	0	0.012	-0.001	15.037	-0.176	-0.176	0.000	0.000	0.000	0.000
53	A	978	ALA	0	0.005	0.009	10.201	0.214	0.214	0.000	0.000	0.000	0.000
54	A	979	ALA	0	0.001	0.003	11.878	0.823	0.823	0.000	0.000	0.000	0.000
55	A	980	ALA	0	0.004	-0.013	14.092	-0.207	-0.207	0.000	0.000	0.000	0.000
56	A	981	THR	0	-0.053	-0.045	11.536	-0.928	-0.928	0.000	0.000	0.000	0.000
57	A	982	ASP	-1	-0.795	-0.889	9.997	25.613	25.613	0.000	0.000	0.000	0.000
58	A	983	THR	0	-0.063	-0.017	11.821	-0.426	-0.426	0.000	0.000	0.000	0.000
59	A	984	PHE	0	-0.037	-0.024	15.310	-0.810	-0.810	0.000	0.000	0.000	0.000
60	A	985	ALA	0	-0.005	0.008	15.116	0.837	0.837	0.000	0.000	0.000	0.000
61	A	986	VAL	0	-0.050	-0.039	15.302	-1.135	-1.135	0.000	0.000	0.000	0.000
62	A	987	GLU	-1	-0.946	-0.964	15.935	15.531	15.531	0.000	0.000	0.000	0.000
63	A	988	GLN	0	-0.075	-0.054	16.773	-1.283	-1.283	0.000	0.000	0.000	0.000
64	A	989	ASP	-1	-0.899	-0.940	15.573	18.785	18.785	0.000	0.000	0.000	0.000
65	A	990	GLN	0	-0.027	-0.025	15.481	0.630	0.630	0.000	0.000	0.000	0.000
66	A	991	PRO	0	-0.003	0.020	16.827	-0.896	-0.896	0.000	0.000	0.000	0.000
67	A	992	TRP	0	-0.016	-0.013	15.846	-1.195	-1.195	0.000	0.000	0.000	0.000
68	A	993	MET	0	-0.030	0.003	20.428	-0.017	-0.017	0.000	0.000	0.000	0.000
69	A	994	ILE	0	-0.004	-0.010	19.262	0.148	0.148	0.000	0.000	0.000	0.000
70	A	995	SER	0	-0.024	-0.008	23.225	-0.272	-0.272	0.000	0.000	0.000	0.000
71	A	996	GLU	-1	-0.909	-0.968	25.946	9.696	9.696	0.000	0.000	0.000	0.000
72	A	997	LEU	0	0.005	-0.006	21.275	0.624	0.624	0.000	0.000	0.000	0.000
73	A	998	ASP	-1	-0.903	-0.935	25.302	9.991	9.991	0.000	0.000	0.000	0.000
74	A	999	LEU	0	-0.040	-0.024	23.424	0.519	0.519	0.000	0.000	0.000	0.000
75	A	1000	ARG	1	0.923	0.972	26.514	-11.171	-11.171	0.000	0.000	0.000	0.000
76	A	1001	GLN	0	0.000	-0.020	26.967	-0.593	-0.593	0.000	0.000	0.000	0.000
77	A	1002	MET	0	0.030	0.028	25.459	0.452	0.452	0.000	0.000	0.000	0.000
78	A	1003	LEU	0	-0.016	0.005	19.406	-0.181	-0.181	0.000	0.000	0.000	0.000
79	A	1004	HIS	0	0.041	0.007	22.824	0.480	0.480	0.000	0.000	0.000	0.000
80	A	1005	VAL	0	0.012	-0.002	18.589	0.155	0.155	0.000	0.000	0.000	0.000
81	A	1006	THR	0	-0.060	-0.012	21.576	-0.337	-0.337	0.000	0.000	0.000	0.000
82	A	1007	PRO	0	0.040	0.016	19.518	0.552	0.552	0.000	0.000	0.000	0.000
83	A	1008	GLY	0	0.005	0.025	18.216	-0.718	-0.718	0.000	0.000	0.000	0.000
84	A	1009	THR	0	-0.038	-0.037	18.746	-0.843	-0.843	0.000	0.000	0.000	0.000
85	A	1010	VAL	0	0.001	0.005	16.739	1.016	1.016	0.000	0.000	0.000	0.000
86	A	1011	LEU	0	-0.016	-0.017	14.926	-1.446	-1.446	0.000	0.000	0.000	0.000
87	A	1012	VAL	0	-0.032	-0.016	15.980	0.844	0.844	0.000	0.000	0.000	0.000
88	A	1013	THR	0	0.001	0.002	15.674	-1.015	-1.015	0.000	0.000	0.000	0.000
89	A	1014	THR	0	-0.003	0.001	17.754	0.233	0.233	0.000	0.000	0.000	0.000
90	A	1015	LEU	0	0.023	0.022	17.205	-0.121	-0.121	0.000	0.000	0.000	0.000
91	A	1016	THR	0	-0.032	-0.031	20.227	-0.216	-0.216	0.000	0.000	0.000	0.000
92	A	1017	GLY	0	-0.014	-0.013	23.368	-0.291	-0.291	0.000	0.000	0.000	0.000
93	A	1018	ASP	-1	-0.852	-0.921	23.395	11.440	11.440	0.000	0.000	0.000	0.000
94	A	1019	GLU	-1	-0.900	-0.956	21.505	12.255	12.255	0.000	0.000	0.000	0.000
95	A	1020	GLN	0	-0.068	-0.041	22.447	0.235	0.235	0.000	0.000	0.000	0.000
96	A	1021	ARG	1	0.953	0.964	25.146	-10.476	-10.476	0.000	0.000	0.000	0.000
97	A	1022	CYS	0	-0.017	0.021	21.231	0.096	0.096	0.000	0.000	0.000	0.000
98	A	1023	GLN	0	-0.018	-0.014	23.654	-0.355	-0.355	0.000	0.000	0.000	0.000
99	A	1024	VAL	0	0.020	0.008	18.165	0.344	0.344	0.000	0.000	0.000	0.000
100	A	1025	GLU	-1	-0.966	-0.982	20.994	11.307	11.307	0.000	0.000	0.000	0.000
101	A	1026	ILE	0	0.027	0.018	17.505	0.612	0.612	0.000	0.000	0.000	0.000
102	A	1027	ARG	1	0.876	0.939	19.951	-13.975	-13.975	0.000	0.000	0.000	0.000
103	A	1028	THR	0	0.076	0.004	19.965	0.689	0.689	0.000	0.000	0.000	0.000
104	A	1029	ARG	1	0.823	0.918	17.937	-16.848	-16.848	0.000	0.000	0.000	0.000
105	A	1030	SER	0	-0.034	-0.014	22.772	0.089	0.089	0.000	0.000	0.000	0.000
106	A	1031	GLY	0	0.014	0.001	24.549	-0.426	-0.426	0.000	0.000	0.000	0.000
107	A	1032	SER	0	0.000	-0.025	23.344	0.546	0.546	0.000	0.000	0.000	0.000
108	A	1033	SER	0	-0.058	-0.033	24.831	0.048	0.048	0.000	0.000	0.000	0.000
109	A	1034	GLY	0	0.041	0.036	26.520	-0.507	-0.507	0.000	0.000	0.000	0.000
110	A	1035	TRP	0	0.005	0.007	22.435	0.177	0.177	0.000	0.000	0.000	0.000
111	A	1036	THR	0	0.003	0.008	25.146	-0.635	-0.635	0.000	0.000	0.000	0.000
112	A	1037	THR	0	-0.035	-0.029	24.324	0.407	0.407	0.000	0.000	0.000	0.000
113	A	1038	HIS	0	-0.014	0.040	21.738	-0.167	-0.167	0.000	0.000	0.000	0.000
114	A	1039	ALA	0	0.030	0.016	21.842	-0.280	-0.280	0.000	0.000	0.000	0.000
115	A	1040	THR	0	-0.022	0.002	23.190	0.212	0.212	0.000	0.000	0.000	0.000
116	A	1041	ALA	0	0.019	0.015	21.325	-0.244	-0.244	0.000	0.000	0.000	0.000
117	A	1042	THR	0	-0.023	0.002	23.466	0.050	0.050	0.000	0.000	0.000	0.000
118	A	1043	VAL	0	-0.002	-0.001	19.258	-0.049	-0.049	0.000	0.000	0.000	0.000
119	A	1044	ALA	0	0.021	0.004	22.498	-0.313	-0.313	0.000	0.000	0.000	0.000
120	A	1045	ARG	1	0.912	0.965	20.820	-12.538	-12.538	0.000	0.000	0.000	0.000
121	A	1046	ALA	0	-0.019	-0.001	22.434	-0.438	-0.438	0.000	0.000	0.000	0.000
122	A	1047	GLU	-1	-0.927	-0.966	24.415	9.799	9.799	0.000	0.000	0.000	0.000
123	A	1048	PRO	0	-0.021	-0.020	26.832	0.286	0.286	0.000	0.000	0.000	0.000
124	A	1049	LEU	0	-0.013	-0.003	27.632	-0.285	-0.285	0.000	0.000	0.000	0.000
125	A	1050	ALA	0	-0.025	-0.005	29.305	-0.259	-0.259	0.000	0.000	0.000	0.000
126	A	1062	THR	0	-0.028	-0.025	45.684	0.025	0.025	0.000	0.000	0.000	0.000
127	A	1063	THR	0	-0.007	-0.014	46.619	-0.112	-0.112	0.000	0.000	0.000	0.000
128	A	1064	ALA	0	-0.023	0.012	47.671	0.037	0.037	0.000	0.000	0.000	0.000
129	A	1065	ASP	-1	-0.923	-0.984	43.343	7.125	7.125	0.000	0.000	0.000	0.000
130	A	1066	LEU	0	-0.024	-0.012	43.812	0.139	0.139	0.000	0.000	0.000	0.000
131	A	1067	GLU	-1	-0.916	-0.974	38.996	8.108	8.108	0.000	0.000	0.000	0.000
132	A	1068	ASP	-1	-0.880	-0.930	42.470	6.839	6.839	0.000	0.000	0.000	0.000
133	A	1069	GLN	0	-0.086	-0.062	39.163	0.318	0.318	0.000	0.000	0.000	0.000
134	A	1070	LEU	0	0.016	-0.002	37.812	-0.155	-0.155	0.000	0.000	0.000	0.000
135	A	1071	ASP	-1	-0.829	-0.911	36.775	8.684	8.684	0.000	0.000	0.000	0.000
136	A	1072	PRO	0	-0.062	-0.034	31.948	0.042	0.042	0.000	0.000	0.000	0.000
137	A	1073	ASP	-1	-0.922	-0.962	33.150	9.701	9.701	0.000	0.000	0.000	0.000
138	A	1074	ASP	-1	-0.914	-0.950	34.800	7.895	7.895	0.000	0.000	0.000	0.000
139	A	1075	LEU	0	-0.058	-0.028	31.567	-0.102	-0.102	0.000	0.000	0.000	0.000
140	A	1076	TYR	0	-0.053	-0.046	27.091	0.091	0.091	0.000	0.000	0.000	0.000
141	A	1077	GLN	0	0.020	0.016	32.397	0.297	0.297	0.000	0.000	0.000	0.000
142	A	1078	ARG	1	0.906	0.959	35.506	-8.571	-8.571	0.000	0.000	0.000	0.000
143	A	1079	LEU	0	-0.050	-0.032	30.564	-0.123	-0.123	0.000	0.000	0.000	0.000
144	A	1080	ARG	1	0.966	1.008	29.060	-10.260	-10.260	0.000	0.000	0.000	0.000
145	A	1081	GLY	0	-0.059	-0.022	33.511	-0.006	-0.006	0.000	0.000	0.000	0.000
146	A	1082	ALA	0	-0.059	-0.032	35.467	-0.233	-0.233	0.000	0.000	0.000	0.000
147	A	1083	GLY	0	0.071	0.035	33.395	-0.030	-0.030	0.000	0.000	0.000	0.000
148	A	1084	GLN	0	-0.021	-0.014	27.544	0.551	0.551	0.000	0.000	0.000	0.000
149	A	1085	GLN	0	-0.012	-0.012	28.302	-0.491	-0.491	0.000	0.000	0.000	0.000
150	A	1086	HIS	0	0.021	0.008	24.645	0.196	0.196	0.000	0.000	0.000	0.000
151	A	1087	GLY	0	0.017	0.008	24.346	-0.397	-0.397	0.000	0.000	0.000	0.000
152	A	1088	PRO	0	0.001	-0.023	22.864	0.083	0.083	0.000	0.000	0.000	0.000
153	A	1089	ALA	0	-0.054	-0.024	18.630	-0.033	-0.033	0.000	0.000	0.000	0.000
154	A	1090	PHE	0	0.008	-0.014	18.745	0.420	0.420	0.000	0.000	0.000	0.000
155	A	1091	GLN	0	-0.021	0.014	22.468	-0.341	-0.341	0.000	0.000	0.000	0.000
156	A	1092	GLY	0	0.014	-0.008	24.070	0.001	0.001	0.000	0.000	0.000	0.000
157	A	1093	ILE	0	-0.024	-0.007	24.856	-0.141	-0.141	0.000	0.000	0.000	0.000
158	A	1094	VAL	0	-0.028	-0.016	28.285	-0.144	-0.144	0.000	0.000	0.000	0.000
159	A	1095	GLY	0	0.010	-0.003	30.062	-0.323	-0.323	0.000	0.000	0.000	0.000
160	A	1096	LEU	0	0.003	0.009	32.336	0.285	0.285	0.000	0.000	0.000	0.000
161	A	1097	ALA	0	0.040	0.032	34.704	-0.233	-0.233	0.000	0.000	0.000	0.000
162	A	1098	VAL	0	0.016	0.011	36.972	0.223	0.223	0.000	0.000	0.000	0.000
163	A	1099	THR	0	-0.035	-0.009	39.528	-0.234	-0.234	0.000	0.000	0.000	0.000
164	A	1100	GLN	0	0.020	0.008	41.990	-0.178	-0.178	0.000	0.000	0.000	0.000
165	A	1101	ALA	0	-0.026	-0.020	42.789	-0.086	-0.086	0.000	0.000	0.000	0.000
166	A	1102	GLY	0	-0.025	-0.002	41.785	-0.006	-0.006	0.000	0.000	0.000	0.000
167	A	1103	VAL	0	-0.021	-0.010	36.402	0.167	0.167	0.000	0.000	0.000	0.000
168	A	1104	ALA	0	0.048	0.044	34.512	-0.143	-0.143	0.000	0.000	0.000	0.000
169	A	1105	ARG	1	0.897	0.938	33.807	-8.284	-8.284	0.000	0.000	0.000	0.000
170	A	1106	ALA	0	0.057	0.028	30.248	-0.135	-0.135	0.000	0.000	0.000	0.000
171	A	1107	GLN	0	-0.101	-0.057	30.032	-0.137	-0.137	0.000	0.000	0.000	0.000
172	A	1108	VAL	0	0.009	-0.006	24.795	-0.013	-0.013	0.000	0.000	0.000	0.000
173	A	1109	ARG	1	0.938	0.968	23.712	-11.728	-11.728	0.000	0.000	0.000	0.000
174	A	1110	LEU	0	0.074	0.029	15.856	-0.056	-0.056	0.000	0.000	0.000	0.000
175	A	1111	PRO	0	-0.032	-0.006	20.359	0.214	0.214	0.000	0.000	0.000	0.000
176	A	1112	ALA	0	-0.014	-0.039	19.210	0.826	0.826	0.000	0.000	0.000	0.000
177	A	1113	SER	0	-0.019	0.002	18.287	0.619	0.619	0.000	0.000	0.000	0.000
178	A	1114	ALA	0	0.091	0.048	15.864	0.510	0.510	0.000	0.000	0.000	0.000
179	A	1115	ARG	1	0.857	0.948	14.109	-15.775	-15.775	0.000	0.000	0.000	0.000
180	A	1116	THR	0	-0.015	-0.012	10.246	0.596	0.596	0.000	0.000	0.000	0.000
181	A	1117	GLY	0	0.083	0.037	7.618	-0.058	-0.058	0.000	0.000	0.000	0.000
182	A	1118	SER	0	-0.014	-0.017	8.326	1.105	1.105	0.000	0.000	0.000	0.000
183	A	1119	ARG	1	0.919	0.950	7.446	-32.488	-32.488	0.000	0.000	0.000	0.000
184	A	1120	GLU	-1	-0.913	-0.946	3.051	61.832	63.215	0.120	-0.682	-0.821	-0.006
185	A	1121	PHE	0	-0.092	-0.031	6.360	-0.964	-0.964	0.000	0.000	0.000	0.000
186	A	1122	MET	0	-0.016	0.011	9.827	-0.232	-0.232	0.000	0.000	0.000	0.000
187	A	1123	LEU	0	-0.043	-0.031	12.553	-1.500	-1.500	0.000	0.000	0.000	0.000
188	A	1124	HIS	0	0.015	0.002	13.076	-0.495	-0.495	0.000	0.000	0.000	0.000
189	A	1125	PRO	0	0.065	0.031	13.434	-1.270	-1.270	0.000	0.000	0.000	0.000
190	A	1126	VAL	0	0.017	0.017	15.778	-0.997	-0.997	0.000	0.000	0.000	0.000
191	A	1127	MET	0	-0.017	-0.005	17.570	-0.741	-0.741	0.000	0.000	0.000	0.000
192	A	1128	MET	0	0.016	0.017	18.846	-0.686	-0.686	0.000	0.000	0.000	0.000
193	A	1129	ASP	-1	-0.836	-0.933	20.431	12.331	12.331	0.000	0.000	0.000	0.000
194	A	1130	ILE	0	-0.023	-0.005	20.973	-0.694	-0.694	0.000	0.000	0.000	0.000
195	A	1131	ALA	0	-0.047	-0.024	23.510	-0.593	-0.593	0.000	0.000	0.000	0.000
196	A	1132	LEU	0	0.012	0.008	23.524	-0.575	-0.575	0.000	0.000	0.000	0.000
197	A	1133	GLN	0	-0.036	-0.004	24.496	-0.827	-0.827	0.000	0.000	0.000	0.000
198	A	1134	THR	0	-0.033	-0.024	28.328	-0.514	-0.514	0.000	0.000	0.000	0.000
199	A	1135	LEU	0	0.038	0.025	29.834	-0.395	-0.395	0.000	0.000	0.000	0.000
200	A	1136	GLY	0	-0.005	0.014	32.095	-0.312	-0.312	0.000	0.000	0.000	0.000
201	A	1137	ALA	0	-0.055	-0.040	33.860	-0.205	-0.205	0.000	0.000	0.000	0.000
202	A	1138	THR	0	-0.043	-0.022	35.373	-0.294	-0.294	0.000	0.000	0.000	0.000
203	A	1139	ARG	1	0.949	0.976	37.822	-6.987	-6.987	0.000	0.000	0.000	0.000
204	A	1140	THR	0	-0.036	-0.033	39.233	-0.184	-0.184	0.000	0.000	0.000	0.000
205	A	1141	ALA	0	0.028	0.019	36.432	-0.068	-0.068	0.000	0.000	0.000	0.000
206	A	1142	THR	0	-0.085	-0.060	38.428	-0.084	-0.084	0.000	0.000	0.000	0.000
207	A	1143	ASP	-1	-0.940	-0.956	40.417	6.899	6.899	0.000	0.000	0.000	0.000
208	A	1144	LEU	0	-0.103	-0.032	38.692	-0.128	-0.128	0.000	0.000	0.000	0.000
209	A	1145	ALA	0	-0.031	-0.012	39.392	-0.184	-0.184	0.000	0.000	0.000	0.000
210	A	1159	ALA	0	-0.010	-0.017	38.040	-0.032	-0.032	0.000	0.000	0.000	0.000
211	A	1160	LEU	0	-0.014	0.009	31.542	-0.037	-0.037	0.000	0.000	0.000	0.000
212	A	1161	VAL	0	0.014	-0.017	33.641	-0.148	-0.148	0.000	0.000	0.000	0.000
213	A	1162	VAL	0	-0.018	0.006	28.867	0.235	0.235	0.000	0.000	0.000	0.000
214	A	1163	PRO	0	0.059	0.006	26.555	-0.251	-0.251	0.000	0.000	0.000	0.000
215	A	1164	VAL	0	-0.029	-0.017	28.532	0.197	0.197	0.000	0.000	0.000	0.000
216	A	1165	ARG	1	0.942	0.978	28.173	-9.647	-9.647	0.000	0.000	0.000	0.000
217	A	1166	PHE	0	-0.049	-0.013	22.808	-0.046	-0.046	0.000	0.000	0.000	0.000
218	A	1167	ALA	0	0.026	-0.003	27.357	0.020	0.020	0.000	0.000	0.000	0.000
219	A	1168	GLY	0	0.015	0.031	27.544	-0.110	-0.110	0.000	0.000	0.000	0.000
220	A	1169	VAL	0	-0.021	-0.004	21.483	-0.031	-0.031	0.000	0.000	0.000	0.000
221	A	1170	HIS	1	0.838	0.915	23.292	-10.579	-10.579	0.000	0.000	0.000	0.000
222	A	1171	VAL	0	0.043	0.014	18.001	-0.117	-0.117	0.000	0.000	0.000	0.000
223	A	1172	TYR	0	-0.001	-0.006	21.250	-0.025	-0.025	0.000	0.000	0.000	0.000
224	A	1173	GLY	0	-0.009	-0.016	19.352	-0.179	-0.179	0.000	0.000	0.000	0.000
225	A	1174	ASP	-1	-0.825	-0.890	15.574	18.692	18.692	0.000	0.000	0.000	0.000
226	A	1175	ILE	0	0.041	0.011	17.152	-0.645	-0.645	0.000	0.000	0.000	0.000
227	A	1176	THR	0	-0.061	-0.049	15.376	-0.651	-0.651	0.000	0.000	0.000	0.000
228	A	1177	ARG	1	0.883	0.949	18.331	-15.013	-15.013	0.000	0.000	0.000	0.000
229	A	1178	GLY	0	-0.005	-0.010	20.861	-0.699	-0.699	0.000	0.000	0.000	0.000
230	A	1179	VAL	0	-0.032	-0.011	23.415	0.115	0.115	0.000	0.000	0.000	0.000
231	A	1180	ARG	1	0.904	0.961	26.367	-9.760	-9.760	0.000	0.000	0.000	0.000
232	A	1181	ALA	0	0.023	0.026	26.976	0.173	0.173	0.000	0.000	0.000	0.000
233	A	1182	VAL	0	-0.051	-0.034	28.885	-0.349	-0.349	0.000	0.000	0.000	0.000
234	A	1183	GLY	0	0.073	0.047	31.617	0.169	0.169	0.000	0.000	0.000	0.000
235	A	1184	SER	0	-0.032	-0.023	32.660	-0.333	-0.333	0.000	0.000	0.000	0.000
236	A	1185	LEU	0	0.041	0.019	34.665	0.166	0.166	0.000	0.000	0.000	0.000
237	A	1186	ALA	0	-0.001	0.030	36.829	-0.260	-0.260	0.000	0.000	0.000	0.000
238	A	1187	ALA	0	0.045	0.000	39.170	0.132	0.132	0.000	0.000	0.000	0.000
239	A	1188	ALA	0	-0.014	0.011	40.824	-0.221	-0.221	0.000	0.000	0.000	0.000
240	A	1189	GLY	0	-0.072	-0.038	41.562	0.112	0.112	0.000	0.000	0.000	0.000
241	A	1190	ASP	-1	-0.941	-0.980	41.575	7.446	7.446	0.000	0.000	0.000	0.000
242	A	1191	ARG	1	0.955	0.991	37.590	-7.636	-7.636	0.000	0.000	0.000	0.000
243	A	1192	LEU	0	0.005	0.003	36.535	-0.134	-0.134	0.000	0.000	0.000	0.000
244	A	1193	VAL	0	0.035	0.024	34.590	0.271	0.271	0.000	0.000	0.000	0.000
245	A	1194	GLY	0	-0.007	-0.026	33.472	-0.234	-0.234	0.000	0.000	0.000	0.000
246	A	1195	GLU	-1	-0.901	-0.929	31.273	9.066	9.066	0.000	0.000	0.000	0.000
247	A	1196	VAL	0	-0.023	-0.016	26.853	-0.138	-0.138	0.000	0.000	0.000	0.000
248	A	1197	VAL	0	0.004	0.010	28.064	0.229	0.229	0.000	0.000	0.000	0.000
249	A	1198	LEU	0	-0.017	0.002	22.028	-0.177	-0.177	0.000	0.000	0.000	0.000
250	A	1199	THR	0	0.000	0.005	25.883	0.018	0.018	0.000	0.000	0.000	0.000
251	A	1200	ASP	-1	-0.802	-0.911	24.272	11.715	11.715	0.000	0.000	0.000	0.000
252	A	1201	ALA	0	-0.009	-0.019	25.969	-0.442	-0.442	0.000	0.000	0.000	0.000
253	A	1202	ASN	0	-0.102	-0.046	27.873	-0.736	-0.736	0.000	0.000	0.000	0.000
254	A	1203	GLY	0	-0.006	-0.001	29.802	-0.250	-0.250	0.000	0.000	0.000	0.000
255	A	1204	GLN	0	-0.023	-0.013	26.791	-0.407	-0.407	0.000	0.000	0.000	0.000
256	A	1205	PRO	0	0.021	0.005	26.703	0.364	0.364	0.000	0.000	0.000	0.000
257	A	1206	LEU	0	-0.076	-0.022	21.171	0.245	0.245	0.000	0.000	0.000	0.000
258	A	1207	LEU	0	0.014	-0.005	21.174	0.544	0.544	0.000	0.000	0.000	0.000
259	A	1208	VAL	0	-0.023	-0.006	23.529	-0.416	-0.416	0.000	0.000	0.000	0.000
260	A	1209	VAL	0	-0.025	-0.009	24.800	0.369	0.369	0.000	0.000	0.000	0.000
261	A	1210	ASP	-1	-0.801	-0.907	27.355	9.913	9.913	0.000	0.000	0.000	0.000
262	A	1211	GLU	-1	-0.950	-0.967	29.867	8.705	8.705	0.000	0.000	0.000	0.000
263	A	1212	VAL	0	-0.018	-0.035	28.013	0.486	0.486	0.000	0.000	0.000	0.000
264	A	1213	GLU	-1	-0.911	-0.943	30.454	8.598	8.598	0.000	0.000	0.000	0.000
265	A	1214	MET	0	-0.057	-0.036	31.195	0.447	0.447	0.000	0.000	0.000	0.000
266	A	1215	ALA	0	0.013	-0.002	33.258	-0.310	-0.310	0.000	0.000	0.000	0.000
267	A	1216	VAL	0	-0.020	-0.003	34.060	0.190	0.190	0.000	0.000	0.000	0.000
268	A	1217	LEU	0	-0.007	-0.002	31.333	0.057	0.057	0.000	0.000	0.000	0.000
269	A	1218	GLY	0	-0.025	-0.002	35.126	-0.150	-0.150	0.000	0.000	0.000	0.000

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