FMO DATABASE

FMODB ID: JLZ19

Calculation Name: 3QYB-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3QYB

Chain ID: A

ChEMBL ID:

UniProt ID: O60343

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

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

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	297
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4680428.566506
FMO2-HF: Nuclear repulsion	4557295.007339
FMO2-HF: Total energy	-123133.559167
FMO2-MP2: Total energy	-123488.372991

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:873:HIS)

Summations of interaction energy for fragment #1(A:873:HIS)

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.
-8.329	-2.644	3.003	-2.598	-6.091	-0.003

Interaction energy analysis for fragmet #1(A:873:HIS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.061 / q_NPA : 0.008

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	875	LYS	1	0.915	0.993	3.812	-3.217	-1.074	0.010	-1.066	-1.088	-0.001
4	A	876	VAL	0	0.032	0.005	2.407	-0.542	0.034	0.837	-0.308	-1.105	-0.002
5	A	877	LYS	1	0.843	0.930	2.399	-1.235	0.083	0.834	-0.387	-1.765	-0.001
6	A	878	LEU	0	-0.023	-0.007	4.998	-0.144	-0.047	-0.001	-0.007	-0.090	0.000
7	A	879	ASP	-1	-0.958	-0.983	8.105	0.461	0.461	0.000	0.000	0.000	0.000
8	A	880	TYR	0	-0.012	-0.042	9.819	-0.042	-0.042	0.000	0.000	0.000	0.000
9	A	881	GLU	-1	-0.744	-0.850	13.139	0.171	0.171	0.000	0.000	0.000	0.000
10	A	882	GLU	-1	-0.853	-0.962	15.726	0.338	0.338	0.000	0.000	0.000	0.000
11	A	883	VAL	0	0.025	0.038	18.008	-0.001	-0.001	0.000	0.000	0.000	0.000
12	A	884	GLY	0	-0.003	-0.005	19.435	-0.006	-0.006	0.000	0.000	0.000	0.000
13	A	885	ALA	0	-0.024	-0.010	20.042	-0.009	-0.009	0.000	0.000	0.000	0.000
14	A	886	CYS	0	-0.016	0.023	19.768	-0.006	-0.006	0.000	0.000	0.000	0.000
15	A	887	GLN	0	0.049	0.028	21.836	0.003	0.003	0.000	0.000	0.000	0.000
16	A	888	LYS	1	0.871	0.900	22.208	-0.203	-0.203	0.000	0.000	0.000	0.000
17	A	889	GLU	-1	-0.795	-0.893	23.115	0.207	0.207	0.000	0.000	0.000	0.000
18	A	890	VAL	0	0.070	0.041	22.222	0.005	0.005	0.000	0.000	0.000	0.000
19	A	891	LEU	0	-0.047	-0.024	16.798	0.012	0.012	0.000	0.000	0.000	0.000
20	A	892	ILE	0	0.000	0.005	20.244	0.018	0.018	0.000	0.000	0.000	0.000
21	A	893	THR	0	-0.005	-0.001	22.577	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	894	TRP	0	0.016	0.004	19.799	0.004	0.004	0.000	0.000	0.000	0.000
23	A	895	ASP	-1	-0.847	-0.913	17.609	0.421	0.421	0.000	0.000	0.000	0.000
24	A	896	LYS	1	0.911	0.973	20.057	-0.162	-0.162	0.000	0.000	0.000	0.000
25	A	897	LYS	1	0.885	0.885	23.385	-0.143	-0.143	0.000	0.000	0.000	0.000
26	A	898	LEU	0	-0.037	-0.023	16.826	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	899	LEU	0	-0.008	0.005	19.949	0.008	0.008	0.000	0.000	0.000	0.000
28	A	900	ASN	0	-0.061	-0.010	21.493	-0.021	-0.021	0.000	0.000	0.000	0.000
29	A	901	CYS	0	-0.064	-0.046	24.542	-0.018	-0.018	0.000	0.000	0.000	0.000
30	A	902	ARG	1	0.970	0.965	16.055	-0.278	-0.278	0.000	0.000	0.000	0.000
31	A	903	ALA	0	-0.029	0.001	23.172	-0.007	-0.007	0.000	0.000	0.000	0.000
32	A	904	LYS	1	0.842	0.921	25.625	-0.139	-0.139	0.000	0.000	0.000	0.000
33	A	905	ILE	0	0.009	-0.012	28.590	-0.009	-0.009	0.000	0.000	0.000	0.000
34	A	906	ARG	1	1.001	0.979	29.807	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	907	CYM	-1	-0.835	-0.843	27.846	0.124	0.124	0.000	0.000	0.000	0.000
36	A	908	ASP	-1	-0.888	-0.956	30.007	0.066	0.066	0.000	0.000	0.000	0.000
37	A	909	MET	0	-0.035	-0.009	28.951	0.007	0.007	0.000	0.000	0.000	0.000
38	A	910	GLU	-1	-0.875	-0.940	30.594	0.080	0.080	0.000	0.000	0.000	0.000
39	A	911	ASP	-1	-0.870	-0.907	29.296	0.116	0.116	0.000	0.000	0.000	0.000
40	A	912	ILE	0	-0.077	-0.048	25.794	0.013	0.013	0.000	0.000	0.000	0.000
41	A	913	HIS	0	0.001	0.001	26.596	0.013	0.013	0.000	0.000	0.000	0.000
42	A	914	THR	0	0.052	0.008	28.291	0.001	0.001	0.000	0.000	0.000	0.000
43	A	915	LEU	0	-0.069	-0.033	24.947	0.010	0.010	0.000	0.000	0.000	0.000
44	A	916	LEU	0	-0.082	-0.052	22.350	0.016	0.016	0.000	0.000	0.000	0.000
45	A	917	LYS	1	0.893	0.956	24.485	-0.083	-0.083	0.000	0.000	0.000	0.000
46	A	918	GLU	-1	-0.886	-0.934	26.931	0.124	0.124	0.000	0.000	0.000	0.000
47	A	919	GLY	0	-0.007	0.007	23.045	0.007	0.007	0.000	0.000	0.000	0.000
48	A	920	VAL	0	-0.054	-0.026	17.463	0.015	0.015	0.000	0.000	0.000	0.000
49	A	921	PRO	0	0.014	0.000	16.213	0.006	0.006	0.000	0.000	0.000	0.000
50	A	922	LYS	1	0.859	0.936	11.699	-0.322	-0.322	0.000	0.000	0.000	0.000
51	A	923	SER	0	-0.057	-0.028	10.984	0.065	0.065	0.000	0.000	0.000	0.000
52	A	924	ARG	1	0.833	0.880	11.201	-0.370	-0.370	0.000	0.000	0.000	0.000
53	A	925	ARG	1	0.842	0.930	13.531	-0.311	-0.311	0.000	0.000	0.000	0.000
54	A	926	GLY	0	0.047	0.031	11.751	-0.050	-0.050	0.000	0.000	0.000	0.000
55	A	927	GLU	-1	-0.882	-0.916	12.797	0.404	0.404	0.000	0.000	0.000	0.000
56	A	928	ILE	0	0.046	0.018	14.708	-0.077	-0.077	0.000	0.000	0.000	0.000
57	A	929	TRP	0	-0.011	-0.001	13.356	-0.031	-0.031	0.000	0.000	0.000	0.000
58	A	930	GLN	0	0.023	-0.011	12.635	-0.090	-0.090	0.000	0.000	0.000	0.000
59	A	931	PHE	0	-0.061	-0.038	17.928	-0.042	-0.042	0.000	0.000	0.000	0.000
60	A	932	LEU	0	0.001	0.001	20.364	-0.025	-0.025	0.000	0.000	0.000	0.000
61	A	933	ALA	0	0.043	0.017	20.477	-0.021	-0.021	0.000	0.000	0.000	0.000
62	A	934	LEU	0	-0.029	-0.011	21.677	-0.021	-0.021	0.000	0.000	0.000	0.000
63	A	935	GLN	0	0.073	0.029	23.767	-0.028	-0.028	0.000	0.000	0.000	0.000
64	A	936	TYR	0	0.009	0.020	25.696	-0.010	-0.010	0.000	0.000	0.000	0.000
65	A	937	ARG	1	0.823	0.899	21.573	0.025	0.025	0.000	0.000	0.000	0.000
66	A	938	LEU	0	-0.137	-0.060	27.157	-0.012	-0.012	0.000	0.000	0.000	0.000
67	A	939	ARG	0	-0.071	-0.067	28.439	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	940	HIS	0	0.021	0.008	30.532	-0.007	-0.007	0.000	0.000	0.000	0.000
69	A	941	ARG	1	0.931	0.985	30.282	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	942	LEU	0	0.073	0.055	27.662	0.000	0.000	0.000	0.000	0.000	0.000
71	A	943	PRO	0	0.022	0.002	31.338	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	944	ASN	0	-0.014	-0.034	32.358	-0.003	-0.003	0.000	0.000	0.000	0.000
73	A	945	LYS	1	0.896	0.973	33.353	0.062	0.062	0.000	0.000	0.000	0.000
74	A	946	GLN	0	0.014	-0.011	31.396	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	947	GLN	0	0.031	0.031	27.914	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	948	PRO	0	0.006	0.012	24.428	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	949	PRO	0	-0.026	-0.026	26.372	0.001	0.001	0.000	0.000	0.000	0.000
78	A	950	ASP	-1	-0.934	-0.947	25.718	-0.170	-0.170	0.000	0.000	0.000	0.000
79	A	951	ILE	0	-0.003	-0.017	22.491	-0.009	-0.009	0.000	0.000	0.000	0.000
80	A	952	SER	0	-0.023	0.000	19.233	-0.023	-0.023	0.000	0.000	0.000	0.000
81	A	953	TYR	0	0.055	-0.015	11.198	0.067	0.067	0.000	0.000	0.000	0.000
82	A	954	LYS	1	0.888	0.916	13.640	0.547	0.547	0.000	0.000	0.000	0.000
83	A	955	GLU	-1	-0.832	-0.903	16.609	-0.379	-0.379	0.000	0.000	0.000	0.000
84	A	956	LEU	0	-0.062	-0.034	18.992	0.028	0.028	0.000	0.000	0.000	0.000
85	A	957	LEU	0	-0.073	-0.033	13.365	0.011	0.011	0.000	0.000	0.000	0.000
86	A	958	LYS	1	0.792	0.887	17.709	0.376	0.376	0.000	0.000	0.000	0.000
87	A	959	GLN	0	-0.017	0.018	20.249	0.053	0.053	0.000	0.000	0.000	0.000
88	A	960	LEU	0	0.032	0.017	21.065	-0.046	-0.046	0.000	0.000	0.000	0.000
89	A	961	THR	0	0.020	0.012	20.706	0.004	0.004	0.000	0.000	0.000	0.000
90	A	962	ALA	0	0.017	0.003	22.803	-0.001	-0.001	0.000	0.000	0.000	0.000
91	A	963	GLN	0	0.022	0.010	22.625	0.012	0.012	0.000	0.000	0.000	0.000
92	A	964	GLN	0	0.081	0.025	20.260	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	965	HIS	0	0.048	0.025	21.700	-0.015	-0.015	0.000	0.000	0.000	0.000
94	A	966	ALA	0	0.026	-0.008	22.045	-0.016	-0.016	0.000	0.000	0.000	0.000
95	A	967	ILE	0	-0.021	0.024	17.194	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	968	LEU	0	-0.009	-0.008	16.810	-0.022	-0.022	0.000	0.000	0.000	0.000
97	A	969	VAL	0	-0.066	-0.023	18.418	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	970	ASP	-1	-0.746	-0.842	18.923	-0.211	-0.211	0.000	0.000	0.000	0.000
99	A	971	LEU	0	-0.124	-0.052	13.364	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	972	GLY	0	0.002	0.005	14.699	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	973	ARG	1	0.963	0.967	16.652	0.205	0.205	0.000	0.000	0.000	0.000
102	A	974	THR	0	-0.014	0.016	14.096	0.047	0.047	0.000	0.000	0.000	0.000
103	A	975	PHE	0	-0.028	-0.008	12.660	-0.029	-0.029	0.000	0.000	0.000	0.000
104	A	976	PRO	0	0.061	0.040	13.259	-0.004	-0.004	0.000	0.000	0.000	0.000
105	A	977	THR	0	-0.029	-0.025	14.499	0.009	0.009	0.000	0.000	0.000	0.000
106	A	978	HIS	0	-0.005	0.007	7.228	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	979	PRO	0	0.071	0.020	7.638	-0.038	-0.038	0.000	0.000	0.000	0.000
108	A	980	TYR	0	-0.018	0.021	2.340	-2.739	-1.445	1.322	-0.793	-1.823	0.001
109	A	981	PHE	0	-0.024	-0.026	6.995	-0.254	-0.254	0.000	0.000	0.000	0.000
110	A	982	SER	0	-0.013	0.003	10.016	-0.016	-0.016	0.000	0.000	0.000	0.000
111	A	983	VAL	0	-0.067	-0.029	9.050	-0.055	-0.055	0.000	0.000	0.000	0.000
112	A	984	GLN	0	0.084	0.021	12.143	-0.120	-0.120	0.000	0.000	0.000	0.000
113	A	985	LEU	0	-0.011	-0.012	12.550	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	986	GLY	0	0.039	0.048	9.359	-0.080	-0.080	0.000	0.000	0.000	0.000
115	A	987	PRO	0	-0.003	-0.024	3.834	-0.389	-0.132	0.001	-0.037	-0.220	0.000
116	A	988	GLY	0	0.035	0.022	5.925	-0.308	-0.308	0.000	0.000	0.000	0.000
117	A	989	GLN	0	0.042	0.001	6.693	-0.055	-0.055	0.000	0.000	0.000	0.000
118	A	990	LEU	0	-0.032	-0.006	7.864	0.084	0.084	0.000	0.000	0.000	0.000
119	A	991	SER	0	-0.011	-0.033	6.147	-0.210	-0.210	0.000	0.000	0.000	0.000
120	A	992	LEU	0	-0.044	-0.028	8.431	0.322	0.322	0.000	0.000	0.000	0.000
121	A	993	PHE	0	0.046	0.018	10.804	0.234	0.234	0.000	0.000	0.000	0.000
122	A	994	ASN	0	-0.017	-0.022	10.156	0.288	0.288	0.000	0.000	0.000	0.000
123	A	995	LEU	0	-0.015	0.002	10.117	0.167	0.167	0.000	0.000	0.000	0.000
124	A	996	LEU	0	0.012	0.019	13.764	0.109	0.109	0.000	0.000	0.000	0.000
125	A	997	LYS	1	0.795	0.902	15.881	0.637	0.637	0.000	0.000	0.000	0.000
126	A	998	ALA	0	-0.002	-0.016	16.368	0.069	0.069	0.000	0.000	0.000	0.000
127	A	999	TYR	0	-0.013	-0.051	17.819	0.058	0.058	0.000	0.000	0.000	0.000
128	A	1000	SER	0	0.001	0.007	19.674	0.044	0.044	0.000	0.000	0.000	0.000
129	A	1001	LEU	0	-0.085	-0.036	20.390	0.033	0.033	0.000	0.000	0.000	0.000
130	A	1002	LEU	0	0.019	0.003	21.462	0.031	0.031	0.000	0.000	0.000	0.000
131	A	1003	ASP	-1	-0.705	-0.770	23.410	-0.141	-0.141	0.000	0.000	0.000	0.000
132	A	1004	LYS	1	0.838	0.912	25.336	0.226	0.226	0.000	0.000	0.000	0.000
133	A	1005	GLU	-1	-0.896	-0.929	27.420	-0.149	-0.149	0.000	0.000	0.000	0.000
134	A	1006	VAL	0	-0.036	-0.017	24.659	0.008	0.008	0.000	0.000	0.000	0.000
135	A	1007	GLY	0	-0.058	-0.020	24.872	-0.003	-0.003	0.000	0.000	0.000	0.000
136	A	1008	TYR	0	-0.042	-0.077	18.969	-0.039	-0.039	0.000	0.000	0.000	0.000
137	A	1009	CYS	0	-0.003	0.004	22.555	0.021	0.021	0.000	0.000	0.000	0.000
138	A	1010	GLN	0	-0.042	-0.041	21.230	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	1011	GLY	0	0.127	0.062	20.609	0.026	0.026	0.000	0.000	0.000	0.000
140	A	1012	ILE	0	-0.016	0.009	18.769	-0.009	-0.009	0.000	0.000	0.000	0.000
141	A	1013	SER	0	0.012	0.002	15.800	-0.006	-0.006	0.000	0.000	0.000	0.000
142	A	1014	PHE	0	0.077	0.015	14.765	-0.034	-0.034	0.000	0.000	0.000	0.000
143	A	1015	VAL	0	0.033	0.032	15.398	0.022	0.022	0.000	0.000	0.000	0.000
144	A	1016	ALA	0	-0.007	-0.021	13.733	0.019	0.019	0.000	0.000	0.000	0.000
145	A	1017	GLY	0	0.011	0.004	11.199	-0.083	-0.083	0.000	0.000	0.000	0.000
146	A	1018	VAL	0	0.038	0.014	10.545	0.010	0.010	0.000	0.000	0.000	0.000
147	A	1019	LEU	0	-0.012	0.009	11.827	0.113	0.113	0.000	0.000	0.000	0.000
148	A	1020	LEU	0	-0.013	0.007	6.028	0.075	0.075	0.000	0.000	0.000	0.000
149	A	1021	LEU	0	-0.051	-0.027	6.759	0.156	0.156	0.000	0.000	0.000	0.000
150	A	1022	HIS	0	0.017	0.019	7.253	0.363	0.363	0.000	0.000	0.000	0.000
151	A	1023	MET	0	-0.067	-0.017	8.000	0.178	0.178	0.000	0.000	0.000	0.000
152	A	1024	SER	0	-0.036	-0.035	6.463	-0.374	-0.374	0.000	0.000	0.000	0.000
153	A	1025	GLU	-1	-0.715	-0.813	6.861	-2.351	-2.351	0.000	0.000	0.000	0.000
154	A	1026	GLU	-1	-0.770	-0.875	8.348	-0.395	-0.395	0.000	0.000	0.000	0.000
155	A	1027	GLN	0	0.018	0.024	10.369	0.235	0.235	0.000	0.000	0.000	0.000
156	A	1028	ALA	0	0.018	0.006	10.048	0.035	0.035	0.000	0.000	0.000	0.000
157	A	1029	PHE	0	0.023	0.006	11.983	0.022	0.022	0.000	0.000	0.000	0.000
158	A	1030	GLU	-1	-0.854	-0.911	14.378	-0.134	-0.134	0.000	0.000	0.000	0.000
159	A	1031	MET	0	0.013	0.017	15.151	0.029	0.029	0.000	0.000	0.000	0.000
160	A	1032	LEU	0	0.021	0.016	15.452	0.002	0.002	0.000	0.000	0.000	0.000
161	A	1033	LYS	1	0.834	0.905	17.281	0.226	0.226	0.000	0.000	0.000	0.000
162	A	1034	PHE	0	-0.008	0.001	19.847	0.015	0.015	0.000	0.000	0.000	0.000
163	A	1035	LEU	0	0.008	-0.005	19.291	0.002	0.002	0.000	0.000	0.000	0.000
164	A	1036	MET	0	-0.021	0.006	20.372	0.009	0.009	0.000	0.000	0.000	0.000
165	A	1037	TYR	0	-0.026	-0.037	23.005	0.003	0.003	0.000	0.000	0.000	0.000
166	A	1038	ASP	-1	-0.797	-0.883	24.527	-0.048	-0.048	0.000	0.000	0.000	0.000
167	A	1039	LEU	0	-0.108	-0.032	23.327	0.005	0.005	0.000	0.000	0.000	0.000
168	A	1040	GLY	0	0.009	-0.009	26.260	0.003	0.003	0.000	0.000	0.000	0.000
169	A	1041	PHE	0	0.073	0.015	23.807	0.005	0.005	0.000	0.000	0.000	0.000
170	A	1042	ARG	1	0.717	0.805	25.054	0.131	0.131	0.000	0.000	0.000	0.000
171	A	1043	LYN	0	-0.060	-0.004	25.975	-0.002	-0.002	0.000	0.000	0.000	0.000
172	A	1044	GLN	0	-0.014	-0.001	26.454	-0.004	-0.004	0.000	0.000	0.000	0.000
173	A	1045	TYR	0	-0.061	-0.044	21.663	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	1046	ARG	1	0.849	0.910	27.446	0.078	0.078	0.000	0.000	0.000	0.000
175	A	1047	PRO	0	0.034	0.006	30.213	0.006	0.006	0.000	0.000	0.000	0.000
176	A	1048	ASP	-1	-0.832	-0.886	32.229	-0.084	-0.084	0.000	0.000	0.000	0.000
177	A	1049	MET	0	0.007	0.003	32.295	0.007	0.007	0.000	0.000	0.000	0.000
178	A	1050	MET	0	0.013	0.006	34.164	0.007	0.007	0.000	0.000	0.000	0.000
179	A	1051	SER	0	-0.009	-0.011	32.556	0.005	0.005	0.000	0.000	0.000	0.000
180	A	1052	LEU	0	0.020	0.010	30.392	0.006	0.006	0.000	0.000	0.000	0.000
181	A	1053	GLN	0	0.015	0.001	33.315	0.007	0.007	0.000	0.000	0.000	0.000
182	A	1054	ILE	0	-0.001	0.002	36.763	0.005	0.005	0.000	0.000	0.000	0.000
183	A	1055	GLN	0	0.003	0.001	30.107	-0.002	-0.002	0.000	0.000	0.000	0.000
184	A	1056	MET	0	0.002	0.016	32.138	0.006	0.006	0.000	0.000	0.000	0.000
185	A	1057	TYR	0	0.035	0.020	36.215	0.005	0.005	0.000	0.000	0.000	0.000
186	A	1058	GLN	0	-0.013	-0.018	36.244	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1059	LEU	0	0.029	0.016	33.534	0.004	0.004	0.000	0.000	0.000	0.000
188	A	1060	SER	0	0.021	0.011	37.172	0.003	0.003	0.000	0.000	0.000	0.000
189	A	1061	ARG	1	0.841	0.904	40.418	0.007	0.007	0.000	0.000	0.000	0.000
190	A	1062	LEU	0	-0.023	-0.017	36.585	0.002	0.002	0.000	0.000	0.000	0.000
191	A	1063	LEU	0	0.013	0.022	37.698	0.003	0.003	0.000	0.000	0.000	0.000
192	A	1064	HIS	0	0.015	0.016	40.849	0.003	0.003	0.000	0.000	0.000	0.000
193	A	1065	ASP	-1	-0.920	-0.949	43.494	0.001	0.001	0.000	0.000	0.000	0.000
194	A	1066	TYR	0	-0.086	-0.038	40.950	0.001	0.001	0.000	0.000	0.000	0.000
195	A	1067	HIS	0	-0.004	0.004	38.114	0.001	0.001	0.000	0.000	0.000	0.000
196	A	1068	ARG	1	0.902	0.946	43.253	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	1069	ASP	-1	-0.835	-0.912	45.571	0.011	0.011	0.000	0.000	0.000	0.000
198	A	1070	LEU	0	0.032	0.018	38.887	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	1071	TYR	0	-0.115	-0.089	42.879	-0.003	-0.003	0.000	0.000	0.000	0.000
200	A	1072	ASN	0	-0.033	-0.049	44.060	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	1073	HIS	0	0.028	0.029	43.737	-0.002	-0.002	0.000	0.000	0.000	0.000
202	A	1074	LEU	0	-0.030	-0.014	39.610	-0.002	-0.002	0.000	0.000	0.000	0.000
203	A	1075	GLU	-1	-0.911	-0.927	43.735	-0.011	-0.011	0.000	0.000	0.000	0.000
204	A	1076	GLU	-1	-0.942	-0.957	46.261	-0.005	-0.005	0.000	0.000	0.000	0.000
205	A	1077	ASN	0	-0.074	-0.038	45.011	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1078	GLU	-1	-0.958	-0.986	45.028	-0.021	-0.021	0.000	0.000	0.000	0.000
207	A	1079	ILE	0	-0.023	-0.006	39.366	-0.004	-0.004	0.000	0.000	0.000	0.000
208	A	1080	SER	0	0.008	-0.003	40.191	0.001	0.001	0.000	0.000	0.000	0.000
209	A	1081	PRO	0	0.089	0.026	36.217	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	1082	SER	0	-0.055	-0.046	34.888	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	1083	LEU	0	-0.058	-0.021	34.580	-0.006	-0.006	0.000	0.000	0.000	0.000
212	A	1084	TYR	0	0.045	0.010	32.994	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	1085	ALA	0	0.039	0.032	31.039	0.003	0.003	0.000	0.000	0.000	0.000
214	A	1086	ALA	0	-0.006	-0.003	29.762	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	1087	PRO	0	0.038	0.013	26.767	-0.007	-0.007	0.000	0.000	0.000	0.000
216	A	1088	TRP	0	0.061	0.048	25.628	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	1089	PHE	0	0.043	0.014	25.454	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1090	LEU	0	-0.012	-0.013	25.199	-0.004	-0.004	0.000	0.000	0.000	0.000
219	A	1091	THR	0	-0.057	-0.007	21.226	-0.017	-0.017	0.000	0.000	0.000	0.000
220	A	1092	LEU	0	0.002	0.001	20.318	0.004	0.004	0.000	0.000	0.000	0.000
221	A	1093	PHE	0	-0.009	-0.017	21.712	0.014	0.014	0.000	0.000	0.000	0.000
222	A	1094	ALA	0	0.017	-0.001	17.941	0.009	0.009	0.000	0.000	0.000	0.000
223	A	1095	SER	0	-0.139	-0.093	19.723	0.005	0.005	0.000	0.000	0.000	0.000
224	A	1096	GLN	0	-0.001	-0.007	21.564	-0.004	-0.004	0.000	0.000	0.000	0.000
225	A	1097	PHE	0	0.041	0.049	21.994	0.010	0.010	0.000	0.000	0.000	0.000
226	A	1098	SER	0	0.026	0.007	19.322	-0.006	-0.006	0.000	0.000	0.000	0.000
227	A	1099	LEU	0	0.015	0.011	13.591	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	1100	GLY	0	-0.011	-0.019	16.268	0.010	0.010	0.000	0.000	0.000	0.000
229	A	1101	PHE	0	0.046	0.010	17.079	0.010	0.010	0.000	0.000	0.000	0.000
230	A	1102	VAL	0	0.008	0.009	17.450	-0.003	-0.003	0.000	0.000	0.000	0.000
231	A	1103	ALA	0	-0.059	-0.036	15.132	-0.003	-0.003	0.000	0.000	0.000	0.000
232	A	1104	ARG	1	0.831	0.903	16.938	-0.149	-0.149	0.000	0.000	0.000	0.000
233	A	1105	VAL	0	0.050	0.029	20.280	-0.002	-0.002	0.000	0.000	0.000	0.000
234	A	1106	PHE	0	0.001	-0.019	16.548	-0.017	-0.017	0.000	0.000	0.000	0.000
235	A	1107	ASP	-1	-0.792	-0.874	18.503	0.218	0.218	0.000	0.000	0.000	0.000
236	A	1108	ILE	0	0.031	0.005	20.705	-0.003	-0.003	0.000	0.000	0.000	0.000
237	A	1109	ILE	0	-0.009	0.015	21.594	-0.012	-0.012	0.000	0.000	0.000	0.000
238	A	1110	PHE	0	-0.062	-0.053	17.119	-0.013	-0.013	0.000	0.000	0.000	0.000
239	A	1111	LEU	0	-0.065	-0.022	22.612	0.004	0.004	0.000	0.000	0.000	0.000
240	A	1112	GLN	0	0.029	0.011	25.776	-0.011	-0.011	0.000	0.000	0.000	0.000
241	A	1113	GLY	0	0.060	0.046	26.845	-0.007	-0.007	0.000	0.000	0.000	0.000
242	A	1114	THR	0	-0.013	-0.006	27.810	0.003	0.003	0.000	0.000	0.000	0.000
243	A	1115	GLU	-1	-0.915	-0.940	28.659	0.017	0.017	0.000	0.000	0.000	0.000
244	A	1116	VAL	0	0.019	0.006	25.519	0.001	0.001	0.000	0.000	0.000	0.000
245	A	1117	ILE	0	-0.029	-0.010	26.332	0.003	0.003	0.000	0.000	0.000	0.000
246	A	1118	PHE	0	0.021	0.013	28.293	0.001	0.001	0.000	0.000	0.000	0.000
247	A	1119	LYS	1	0.856	0.918	30.452	-0.034	-0.034	0.000	0.000	0.000	0.000
248	A	1120	VAL	0	0.024	0.005	26.033	0.004	0.004	0.000	0.000	0.000	0.000
249	A	1121	ALA	0	0.023	0.005	29.342	0.001	0.001	0.000	0.000	0.000	0.000
250	A	1122	LEU	0	-0.003	-0.005	31.236	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1123	SER	0	0.003	-0.003	31.438	0.001	0.001	0.000	0.000	0.000	0.000
252	A	1124	LEU	0	-0.010	-0.031	28.079	0.002	0.002	0.000	0.000	0.000	0.000
253	A	1125	LEU	0	-0.041	-0.008	31.877	0.000	0.000	0.000	0.000	0.000	0.000
254	A	1126	SER	0	0.020	-0.020	34.932	0.000	0.000	0.000	0.000	0.000	0.000
255	A	1127	SER	0	-0.116	-0.049	33.084	0.004	0.004	0.000	0.000	0.000	0.000
256	A	1128	GLN	0	0.007	-0.021	33.962	0.001	0.001	0.000	0.000	0.000	0.000
257	A	1129	GLU	-1	-0.832	-0.879	36.049	0.022	0.022	0.000	0.000	0.000	0.000
258	A	1130	THR	0	-0.107	-0.067	38.917	-0.001	-0.001	0.000	0.000	0.000	0.000
259	A	1131	LEU	0	-0.092	-0.069	36.807	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1132	ILE	0	0.008	0.037	38.801	-0.002	-0.002	0.000	0.000	0.000	0.000
261	A	1133	MET	0	-0.046	-0.030	40.510	-0.001	-0.001	0.000	0.000	0.000	0.000
262	A	1134	GLU	-1	-0.946	-0.944	42.999	0.015	0.015	0.000	0.000	0.000	0.000
263	A	1135	CYS	0	-0.094	-0.044	41.608	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	1136	GLU	-1	-0.855	-0.941	44.047	0.001	0.001	0.000	0.000	0.000	0.000
265	A	1137	SER	0	-0.009	0.001	45.057	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	1138	PHE	0	0.004	0.002	42.256	0.001	0.001	0.000	0.000	0.000	0.000
267	A	1139	GLU	-1	-0.948	-0.980	40.709	-0.012	-0.012	0.000	0.000	0.000	0.000
268	A	1140	ASN	0	-0.022	-0.015	39.948	0.001	0.001	0.000	0.000	0.000	0.000
269	A	1141	ILE	0	0.073	0.037	39.549	0.002	0.002	0.000	0.000	0.000	0.000
270	A	1142	VAL	0	0.023	0.005	36.189	0.001	0.001	0.000	0.000	0.000	0.000
271	A	1143	GLU	-1	-1.009	-1.005	35.246	-0.015	-0.015	0.000	0.000	0.000	0.000
272	A	1144	PHE	0	0.035	0.020	34.877	0.002	0.002	0.000	0.000	0.000	0.000
273	A	1145	LEU	0	0.002	-0.003	33.718	0.004	0.004	0.000	0.000	0.000	0.000
274	A	1146	LYN	0	-0.063	-0.037	30.282	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1147	ASN	0	-0.054	-0.037	29.708	-0.007	-0.007	0.000	0.000	0.000	0.000
276	A	1148	THR	0	0.001	0.017	30.428	0.002	0.002	0.000	0.000	0.000	0.000
277	A	1149	LEU	0	-0.029	-0.001	29.739	0.005	0.005	0.000	0.000	0.000	0.000
278	A	1150	PRO	0	-0.027	-0.034	26.063	0.006	0.006	0.000	0.000	0.000	0.000
279	A	1151	ASP	-1	-0.967	-0.964	26.050	0.040	0.040	0.000	0.000	0.000	0.000
280	A	1152	MET	0	-0.025	0.008	26.482	0.006	0.006	0.000	0.000	0.000	0.000
281	A	1153	ASN	0	-0.001	-0.022	26.287	0.010	0.010	0.000	0.000	0.000	0.000
282	A	1154	THR	0	0.032	-0.009	24.014	-0.002	-0.002	0.000	0.000	0.000	0.000
283	A	1155	SER	0	0.022	0.046	25.801	0.002	0.002	0.000	0.000	0.000	0.000
284	A	1156	GLU	-1	-0.775	-0.877	29.355	0.055	0.055	0.000	0.000	0.000	0.000
285	A	1157	MET	0	-0.035	-0.030	23.015	0.001	0.001	0.000	0.000	0.000	0.000
286	A	1158	GLU	-1	-0.984	-1.001	26.295	0.134	0.134	0.000	0.000	0.000	0.000
287	A	1159	LYS	1	0.856	0.925	27.207	-0.067	-0.067	0.000	0.000	0.000	0.000
288	A	1160	ILE	0	0.028	0.045	27.525	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	1161	ILE	0	0.002	-0.013	23.483	-0.002	-0.002	0.000	0.000	0.000	0.000
290	A	1162	THR	0	0.020	-0.002	27.113	0.000	0.000	0.000	0.000	0.000	0.000
291	A	1163	GLN	0	-0.046	-0.030	29.557	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	1164	VAL	0	-0.021	-0.005	27.958	-0.006	-0.006	0.000	0.000	0.000	0.000
293	A	1165	PHE	0	-0.061	-0.030	24.774	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	1166	GLU	-1	-0.908	-0.944	30.295	0.076	0.076	0.000	0.000	0.000	0.000
295	A	1167	MET	0	-0.009	0.044	33.309	-0.004	-0.004	0.000	0.000	0.000	0.000
296	A	1168	ASP	-1	-0.928	-0.973	34.869	0.032	0.032	0.000	0.000	0.000	0.000
297	A	1169	ILE	0	-0.084	-0.043	35.327	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:873:HIS)