FMO DATABASE

FMODB ID: 3956L

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	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	297
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4678631.010784
FMO2-HF: Nuclear repulsion	4555494.696613
FMO2-HF: Total energy	-123136.314171
FMO2-MP2: Total energy	-123490.496782

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.
-9.602	-3.531	2.509	-2.481	-6.099	-0.004

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 : 0.063 / q_NPA : 0.012

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	0.894	0.950	3.846	-2.957	-1.372	-0.010	-0.662	-0.914	0.000
4	A	876	VAL	0	0.023	0.004	2.446	-0.714	-0.007	0.532	-0.294	-0.945	-0.002
5	A	877	LYS	1	0.820	0.929	2.645	-0.811	0.479	0.428	-0.285	-1.432	0.000
6	A	878	LEU	0	0.018	0.007	5.624	-0.033	-0.033	0.000	0.000	0.000	0.000
7	A	879	ASP	-1	-0.936	-0.958	8.101	0.489	0.489	0.000	0.000	0.000	0.000
8	A	880	TYR	0	0.009	-0.032	9.977	-0.066	-0.066	0.000	0.000	0.000	0.000
9	A	881	GLU	-1	-0.748	-0.851	13.272	0.180	0.180	0.000	0.000	0.000	0.000
10	A	882	GLU	-1	-0.863	-0.972	15.940	0.403	0.403	0.000	0.000	0.000	0.000
11	A	883	VAL	0	0.027	0.013	18.203	-0.008	-0.008	0.000	0.000	0.000	0.000
12	A	884	GLY	0	0.079	0.046	19.880	-0.013	-0.013	0.000	0.000	0.000	0.000
13	A	885	ALA	0	-0.020	-0.004	20.664	0.004	0.004	0.000	0.000	0.000	0.000
14	A	886	CYS	0	-0.068	-0.012	20.107	-0.001	-0.001	0.000	0.000	0.000	0.000
15	A	887	GLN	0	0.055	0.034	22.010	0.015	0.015	0.000	0.000	0.000	0.000
16	A	888	LYS	1	0.885	0.898	22.502	-0.245	-0.245	0.000	0.000	0.000	0.000
17	A	889	GLU	-1	-0.809	-0.888	23.519	0.271	0.271	0.000	0.000	0.000	0.000
18	A	890	VAL	0	0.054	0.046	22.816	0.004	0.004	0.000	0.000	0.000	0.000
19	A	891	LEU	0	-0.015	0.001	17.270	0.017	0.017	0.000	0.000	0.000	0.000
20	A	892	ILE	0	0.001	-0.002	20.869	0.020	0.020	0.000	0.000	0.000	0.000
21	A	893	THR	0	-0.034	-0.019	22.731	-0.007	-0.007	0.000	0.000	0.000	0.000
22	A	894	TRP	0	0.007	-0.003	19.981	0.006	0.006	0.000	0.000	0.000	0.000
23	A	895	ASP	-1	-0.866	-0.928	17.447	0.604	0.604	0.000	0.000	0.000	0.000
24	A	896	LYS	1	0.929	0.971	19.948	-0.227	-0.227	0.000	0.000	0.000	0.000
25	A	897	LYS	1	0.799	0.843	23.352	-0.209	-0.209	0.000	0.000	0.000	0.000
26	A	898	LEU	0	-0.021	-0.005	16.987	-0.019	-0.019	0.000	0.000	0.000	0.000
27	A	899	LEU	0	-0.005	0.007	20.194	0.013	0.013	0.000	0.000	0.000	0.000
28	A	900	ASN	0	-0.059	-0.011	21.791	-0.027	-0.027	0.000	0.000	0.000	0.000
29	A	901	CYS	0	-0.078	-0.052	24.611	-0.026	-0.026	0.000	0.000	0.000	0.000
30	A	902	ARG	1	0.939	0.956	16.250	-0.426	-0.426	0.000	0.000	0.000	0.000
31	A	903	ALA	0	0.004	0.008	23.451	-0.015	-0.015	0.000	0.000	0.000	0.000
32	A	904	LYS	1	0.832	0.894	25.726	-0.201	-0.201	0.000	0.000	0.000	0.000
33	A	905	ILE	0	0.017	0.002	28.722	-0.012	-0.012	0.000	0.000	0.000	0.000
34	A	906	ARG	1	0.886	0.921	30.159	-0.072	-0.072	0.000	0.000	0.000	0.000
35	A	907	CYM	-1	-0.823	-0.832	27.899	0.186	0.186	0.000	0.000	0.000	0.000
36	A	908	ASP	-1	-0.822	-0.901	30.035	0.093	0.093	0.000	0.000	0.000	0.000
37	A	909	MET	0	-0.040	-0.030	28.981	0.008	0.008	0.000	0.000	0.000	0.000
38	A	910	GLU	-1	-0.902	-0.947	30.681	0.106	0.106	0.000	0.000	0.000	0.000
39	A	911	ASP	-1	-0.864	-0.914	29.743	0.183	0.183	0.000	0.000	0.000	0.000
40	A	912	ILE	0	-0.018	-0.035	25.955	0.016	0.016	0.000	0.000	0.000	0.000
41	A	913	HIS	0	-0.020	0.000	26.393	0.017	0.017	0.000	0.000	0.000	0.000
42	A	914	THR	0	0.011	-0.008	28.024	0.001	0.001	0.000	0.000	0.000	0.000
43	A	915	LEU	0	-0.024	-0.014	25.376	0.012	0.012	0.000	0.000	0.000	0.000
44	A	916	LEU	0	-0.059	-0.033	21.706	0.024	0.024	0.000	0.000	0.000	0.000
45	A	917	LYS	1	0.859	0.960	24.176	-0.106	-0.106	0.000	0.000	0.000	0.000
46	A	918	GLU	-1	-0.850	-0.921	26.146	0.159	0.159	0.000	0.000	0.000	0.000
47	A	919	GLY	0	-0.020	-0.007	23.151	0.009	0.009	0.000	0.000	0.000	0.000
48	A	920	VAL	0	-0.019	-0.001	17.401	0.021	0.021	0.000	0.000	0.000	0.000
49	A	921	PRO	0	0.034	0.015	16.435	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	922	LYS	1	0.821	0.917	11.779	-0.343	-0.343	0.000	0.000	0.000	0.000
51	A	923	SER	0	-0.053	-0.030	11.186	0.076	0.076	0.000	0.000	0.000	0.000
52	A	924	ARG	1	0.804	0.869	11.531	-0.538	-0.538	0.000	0.000	0.000	0.000
53	A	925	ARG	1	0.841	0.943	13.350	-0.375	-0.375	0.000	0.000	0.000	0.000
54	A	926	GLY	0	0.050	0.032	11.654	-0.075	-0.075	0.000	0.000	0.000	0.000
55	A	927	GLU	-1	-0.847	-0.894	12.704	0.621	0.621	0.000	0.000	0.000	0.000
56	A	928	ILE	0	0.033	0.013	14.953	-0.084	-0.084	0.000	0.000	0.000	0.000
57	A	929	TRP	0	-0.010	-0.017	13.246	-0.040	-0.040	0.000	0.000	0.000	0.000
58	A	930	GLN	0	0.007	-0.017	12.685	-0.086	-0.086	0.000	0.000	0.000	0.000
59	A	931	PHE	0	-0.066	-0.030	17.693	-0.043	-0.043	0.000	0.000	0.000	0.000
60	A	932	LEU	0	0.016	0.011	20.648	-0.030	-0.030	0.000	0.000	0.000	0.000
61	A	933	ALA	0	0.041	0.019	20.138	-0.026	-0.026	0.000	0.000	0.000	0.000
62	A	934	LEU	0	-0.070	-0.026	21.445	-0.026	-0.026	0.000	0.000	0.000	0.000
63	A	935	GLN	0	0.048	0.001	23.430	-0.036	-0.036	0.000	0.000	0.000	0.000
64	A	936	TYR	0	0.002	0.006	25.411	-0.011	-0.011	0.000	0.000	0.000	0.000
65	A	937	ARG	1	0.793	0.869	21.211	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	938	LEU	0	-0.078	-0.036	27.119	-0.014	-0.014	0.000	0.000	0.000	0.000
67	A	939	ARG	0	0.007	0.002	28.446	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	940	HIS	0	0.015	0.036	30.439	-0.009	-0.009	0.000	0.000	0.000	0.000
69	A	941	ARG	1	0.857	0.930	30.034	-0.037	-0.037	0.000	0.000	0.000	0.000
70	A	942	LEU	0	0.097	0.046	27.676	-0.001	-0.001	0.000	0.000	0.000	0.000
71	A	943	PRO	0	0.002	0.012	31.403	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	944	ASN	0	-0.005	-0.028	32.209	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	945	LYS	1	0.910	0.960	32.908	0.057	0.057	0.000	0.000	0.000	0.000
74	A	946	GLN	0	0.005	-0.006	31.564	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	947	GLN	0	0.038	0.032	27.746	-0.005	-0.005	0.000	0.000	0.000	0.000
76	A	948	PRO	0	0.008	0.017	23.890	-0.009	-0.009	0.000	0.000	0.000	0.000
77	A	949	PRO	0	-0.039	-0.027	25.753	0.009	0.009	0.000	0.000	0.000	0.000
78	A	950	ASP	-1	-0.923	-0.962	25.080	-0.165	-0.165	0.000	0.000	0.000	0.000
79	A	951	ILE	0	-0.023	-0.011	22.263	-0.012	-0.012	0.000	0.000	0.000	0.000
80	A	952	SER	0	-0.003	0.006	19.162	-0.027	-0.027	0.000	0.000	0.000	0.000
81	A	953	TYR	0	0.005	-0.034	11.054	0.076	0.076	0.000	0.000	0.000	0.000
82	A	954	LYS	1	0.845	0.880	13.309	0.486	0.486	0.000	0.000	0.000	0.000
83	A	955	GLU	-1	-0.800	-0.884	16.555	-0.402	-0.402	0.000	0.000	0.000	0.000
84	A	956	LEU	0	-0.018	0.004	18.686	0.017	0.017	0.000	0.000	0.000	0.000
85	A	957	LEU	0	-0.031	-0.015	12.993	0.006	0.006	0.000	0.000	0.000	0.000
86	A	958	LYS	1	0.790	0.882	17.288	0.403	0.403	0.000	0.000	0.000	0.000
87	A	959	GLN	0	-0.030	0.005	19.930	0.050	0.050	0.000	0.000	0.000	0.000
88	A	960	LEU	0	0.018	0.004	21.133	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	961	THR	0	0.032	0.020	20.828	0.009	0.009	0.000	0.000	0.000	0.000
90	A	962	ALA	0	0.011	0.001	22.996	-0.013	-0.013	0.000	0.000	0.000	0.000
91	A	963	GLN	0	0.039	0.023	22.519	0.001	0.001	0.000	0.000	0.000	0.000
92	A	964	GLN	0	0.023	0.007	19.725	-0.032	-0.032	0.000	0.000	0.000	0.000
93	A	965	HIS	0	0.021	0.010	20.832	-0.046	-0.046	0.000	0.000	0.000	0.000
94	A	966	ALA	0	0.026	0.012	22.373	-0.008	-0.008	0.000	0.000	0.000	0.000
95	A	967	ILE	0	0.014	0.013	16.772	-0.006	-0.006	0.000	0.000	0.000	0.000
96	A	968	LEU	0	-0.019	-0.019	16.581	-0.037	-0.037	0.000	0.000	0.000	0.000
97	A	969	VAL	0	-0.040	-0.014	18.186	-0.015	-0.015	0.000	0.000	0.000	0.000
98	A	970	ASP	-1	-0.730	-0.833	18.525	-0.286	-0.286	0.000	0.000	0.000	0.000
99	A	971	LEU	0	-0.066	-0.014	13.148	-0.009	-0.009	0.000	0.000	0.000	0.000
100	A	972	GLY	0	0.015	0.008	14.610	-0.006	-0.006	0.000	0.000	0.000	0.000
101	A	973	ARG	1	0.907	0.954	16.768	0.303	0.303	0.000	0.000	0.000	0.000
102	A	974	THR	0	-0.029	-0.007	13.830	0.058	0.058	0.000	0.000	0.000	0.000
103	A	975	PHE	0	-0.003	-0.004	12.808	-0.053	-0.053	0.000	0.000	0.000	0.000
104	A	976	PRO	0	0.035	0.029	13.434	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	977	THR	0	0.011	-0.008	14.619	0.001	0.001	0.000	0.000	0.000	0.000
106	A	978	HIS	0	0.010	0.021	7.159	-0.044	-0.044	0.000	0.000	0.000	0.000
107	A	979	PRO	0	0.048	0.007	7.778	-0.092	-0.092	0.000	0.000	0.000	0.000
108	A	980	TYR	0	-0.044	-0.005	2.443	-4.272	-2.198	1.550	-1.154	-2.470	-0.002
109	A	981	PHE	0	0.006	-0.009	6.903	-0.415	-0.415	0.000	0.000	0.000	0.000
110	A	982	SER	0	-0.030	0.007	10.263	-0.014	-0.014	0.000	0.000	0.000	0.000
111	A	983	VAL	0	-0.040	-0.015	8.649	-0.004	-0.004	0.000	0.000	0.000	0.000
112	A	984	GLN	0	0.042	0.007	11.656	-0.195	-0.195	0.000	0.000	0.000	0.000
113	A	985	LEU	0	-0.031	-0.015	12.291	-0.023	-0.023	0.000	0.000	0.000	0.000
114	A	986	GLY	0	0.056	0.035	9.096	-0.139	-0.139	0.000	0.000	0.000	0.000
115	A	987	PRO	0	-0.013	-0.026	3.517	-0.476	-0.061	0.009	-0.086	-0.338	0.000
116	A	988	GLY	0	0.037	0.020	5.583	-0.444	-0.444	0.000	0.000	0.000	0.000
117	A	989	GLN	0	0.056	0.015	6.452	0.149	0.149	0.000	0.000	0.000	0.000
118	A	990	LEU	0	-0.024	-0.004	7.646	0.138	0.138	0.000	0.000	0.000	0.000
119	A	991	SER	0	-0.021	-0.039	5.855	-0.271	-0.271	0.000	0.000	0.000	0.000
120	A	992	LEU	0	-0.044	-0.014	8.118	0.385	0.385	0.000	0.000	0.000	0.000
121	A	993	PHE	0	0.023	0.005	10.761	0.234	0.234	0.000	0.000	0.000	0.000
122	A	994	ASN	0	-0.043	-0.037	9.617	0.353	0.353	0.000	0.000	0.000	0.000
123	A	995	LEU	0	-0.005	0.003	9.956	0.196	0.196	0.000	0.000	0.000	0.000
124	A	996	LEU	0	0.011	0.010	13.375	0.139	0.139	0.000	0.000	0.000	0.000
125	A	997	LYS	1	0.821	0.912	15.890	0.717	0.717	0.000	0.000	0.000	0.000
126	A	998	ALA	0	0.011	-0.005	16.243	0.073	0.073	0.000	0.000	0.000	0.000
127	A	999	TYR	0	-0.004	-0.044	17.488	0.069	0.069	0.000	0.000	0.000	0.000
128	A	1000	SER	0	-0.006	-0.008	19.290	0.052	0.052	0.000	0.000	0.000	0.000
129	A	1001	LEU	0	-0.092	-0.022	20.133	0.032	0.032	0.000	0.000	0.000	0.000
130	A	1002	LEU	0	-0.001	0.003	20.944	0.035	0.035	0.000	0.000	0.000	0.000
131	A	1003	ASP	-1	-0.734	-0.793	23.110	-0.157	-0.157	0.000	0.000	0.000	0.000
132	A	1004	LYS	1	0.851	0.923	24.904	0.234	0.234	0.000	0.000	0.000	0.000
133	A	1005	GLU	-1	-0.876	-0.923	27.086	-0.163	-0.163	0.000	0.000	0.000	0.000
134	A	1006	VAL	0	-0.037	-0.011	24.644	0.011	0.011	0.000	0.000	0.000	0.000
135	A	1007	GLY	0	-0.049	-0.025	24.506	-0.005	-0.005	0.000	0.000	0.000	0.000
136	A	1008	TYR	0	-0.075	-0.097	18.846	-0.043	-0.043	0.000	0.000	0.000	0.000
137	A	1009	CYS	0	0.009	0.010	22.551	0.024	0.024	0.000	0.000	0.000	0.000
138	A	1010	GLN	0	-0.053	-0.041	20.989	0.003	0.003	0.000	0.000	0.000	0.000
139	A	1011	GLY	0	0.104	0.048	20.914	0.029	0.029	0.000	0.000	0.000	0.000
140	A	1012	ILE	0	0.016	0.016	18.450	-0.004	-0.004	0.000	0.000	0.000	0.000
141	A	1013	SER	0	-0.027	-0.011	15.835	-0.009	-0.009	0.000	0.000	0.000	0.000
142	A	1014	PHE	0	0.062	0.026	14.694	-0.057	-0.057	0.000	0.000	0.000	0.000
143	A	1015	VAL	0	0.034	0.026	15.187	0.013	0.013	0.000	0.000	0.000	0.000
144	A	1016	ALA	0	0.003	-0.005	13.314	0.027	0.027	0.000	0.000	0.000	0.000
145	A	1017	GLY	0	0.022	0.002	10.832	-0.064	-0.064	0.000	0.000	0.000	0.000
146	A	1018	VAL	0	0.038	0.017	10.620	0.017	0.017	0.000	0.000	0.000	0.000
147	A	1019	LEU	0	0.002	0.015	11.627	0.128	0.128	0.000	0.000	0.000	0.000
148	A	1020	LEU	0	-0.026	-0.008	5.688	0.125	0.125	0.000	0.000	0.000	0.000
149	A	1021	LEU	0	-0.037	-0.012	6.716	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	1022	HIS	0	0.028	0.020	7.247	0.390	0.390	0.000	0.000	0.000	0.000
151	A	1023	MET	0	-0.077	-0.014	8.007	0.267	0.267	0.000	0.000	0.000	0.000
152	A	1024	SER	0	-0.035	-0.049	6.226	-0.255	-0.255	0.000	0.000	0.000	0.000
153	A	1025	GLU	-1	-0.724	-0.824	6.715	-2.727	-2.727	0.000	0.000	0.000	0.000
154	A	1026	GLU	-1	-0.758	-0.866	8.161	-0.346	-0.346	0.000	0.000	0.000	0.000
155	A	1027	GLN	0	0.012	0.019	10.359	0.293	0.293	0.000	0.000	0.000	0.000
156	A	1028	ALA	0	0.026	0.017	9.938	0.026	0.026	0.000	0.000	0.000	0.000
157	A	1029	PHE	0	0.046	0.016	11.833	0.005	0.005	0.000	0.000	0.000	0.000
158	A	1030	GLU	-1	-0.842	-0.891	14.251	-0.067	-0.067	0.000	0.000	0.000	0.000
159	A	1031	MET	0	0.006	0.004	14.758	0.035	0.035	0.000	0.000	0.000	0.000
160	A	1032	LEU	0	0.016	0.020	15.286	0.005	0.005	0.000	0.000	0.000	0.000
161	A	1033	LYS	1	0.827	0.894	17.165	0.179	0.179	0.000	0.000	0.000	0.000
162	A	1034	PHE	0	0.006	0.004	19.669	0.014	0.014	0.000	0.000	0.000	0.000
163	A	1035	LEU	0	0.009	0.001	19.243	0.004	0.004	0.000	0.000	0.000	0.000
164	A	1036	MET	0	-0.012	0.013	20.332	0.006	0.006	0.000	0.000	0.000	0.000
165	A	1037	TYR	0	-0.055	-0.056	22.954	0.000	0.000	0.000	0.000	0.000	0.000
166	A	1038	ASP	-1	-0.861	-0.930	24.330	-0.030	-0.030	0.000	0.000	0.000	0.000
167	A	1039	LEU	0	-0.037	-0.010	23.244	0.011	0.011	0.000	0.000	0.000	0.000
168	A	1040	GLY	0	0.019	0.013	26.077	0.001	0.001	0.000	0.000	0.000	0.000
169	A	1041	PHE	0	0.064	0.008	23.658	-0.006	-0.006	0.000	0.000	0.000	0.000
170	A	1042	ARG	1	0.775	0.852	25.256	0.136	0.136	0.000	0.000	0.000	0.000
171	A	1043	LYN	0	-0.096	-0.040	26.227	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	1044	GLN	0	-0.007	0.005	26.397	0.004	0.004	0.000	0.000	0.000	0.000
173	A	1045	TYR	0	-0.032	-0.038	21.858	-0.008	-0.008	0.000	0.000	0.000	0.000
174	A	1046	ARG	1	0.847	0.904	27.345	0.086	0.086	0.000	0.000	0.000	0.000
175	A	1047	PRO	0	0.034	0.015	30.169	0.008	0.008	0.000	0.000	0.000	0.000
176	A	1048	ASP	-1	-0.817	-0.874	32.189	-0.096	-0.096	0.000	0.000	0.000	0.000
177	A	1049	MET	0	0.004	0.001	31.959	0.007	0.007	0.000	0.000	0.000	0.000
178	A	1050	MET	0	0.006	0.004	33.903	0.007	0.007	0.000	0.000	0.000	0.000
179	A	1051	SER	0	-0.019	-0.010	32.315	0.008	0.008	0.000	0.000	0.000	0.000
180	A	1052	LEU	0	0.031	0.024	30.388	0.007	0.007	0.000	0.000	0.000	0.000
181	A	1053	GLN	0	0.001	-0.002	33.239	0.009	0.009	0.000	0.000	0.000	0.000
182	A	1054	ILE	0	-0.003	0.002	36.941	0.006	0.006	0.000	0.000	0.000	0.000
183	A	1055	GLN	0	0.013	-0.007	30.421	-0.003	-0.003	0.000	0.000	0.000	0.000
184	A	1056	MET	0	-0.009	0.012	32.203	0.006	0.006	0.000	0.000	0.000	0.000
185	A	1057	TYR	0	0.015	0.011	36.250	0.006	0.006	0.000	0.000	0.000	0.000
186	A	1058	GLN	0	-0.010	-0.024	36.159	0.001	0.001	0.000	0.000	0.000	0.000
187	A	1059	LEU	0	0.023	0.013	33.457	0.005	0.005	0.000	0.000	0.000	0.000
188	A	1060	SER	0	0.046	0.025	37.038	0.004	0.004	0.000	0.000	0.000	0.000
189	A	1061	ARG	1	0.823	0.910	40.418	0.006	0.006	0.000	0.000	0.000	0.000
190	A	1062	LEU	0	-0.011	-0.017	36.335	0.003	0.003	0.000	0.000	0.000	0.000
191	A	1063	LEU	0	0.005	0.007	37.648	0.004	0.004	0.000	0.000	0.000	0.000
192	A	1064	HIS	0	-0.020	-0.004	40.791	0.002	0.002	0.000	0.000	0.000	0.000
193	A	1065	ASP	-1	-0.878	-0.936	43.183	0.002	0.002	0.000	0.000	0.000	0.000
194	A	1066	TYR	0	-0.099	-0.033	40.031	0.002	0.002	0.000	0.000	0.000	0.000
195	A	1067	HIS	0	0.004	0.006	37.794	0.001	0.001	0.000	0.000	0.000	0.000
196	A	1068	ARG	1	0.885	0.940	43.101	-0.005	-0.005	0.000	0.000	0.000	0.000
197	A	1069	ASP	-1	-0.836	-0.918	45.754	0.009	0.009	0.000	0.000	0.000	0.000
198	A	1070	LEU	0	0.036	0.024	38.952	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	1071	TYR	0	-0.111	-0.092	42.997	-0.004	-0.004	0.000	0.000	0.000	0.000
200	A	1072	ASN	0	-0.031	-0.043	44.068	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	1073	HIS	0	0.016	0.019	44.171	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	1074	LEU	0	-0.038	-0.019	39.658	-0.003	-0.003	0.000	0.000	0.000	0.000
203	A	1075	GLU	-1	-0.888	-0.909	43.658	-0.015	-0.015	0.000	0.000	0.000	0.000
204	A	1076	GLU	-1	-0.953	-0.970	46.401	-0.011	-0.011	0.000	0.000	0.000	0.000
205	A	1077	ASN	0	-0.056	-0.031	45.213	0.000	0.000	0.000	0.000	0.000	0.000
206	A	1078	GLU	-1	-0.935	-0.979	45.335	-0.032	-0.032	0.000	0.000	0.000	0.000
207	A	1079	ILE	0	-0.025	-0.005	39.411	-0.005	-0.005	0.000	0.000	0.000	0.000
208	A	1080	SER	0	0.004	-0.011	40.366	0.002	0.002	0.000	0.000	0.000	0.000
209	A	1081	PRO	0	0.052	0.009	36.120	-0.003	-0.003	0.000	0.000	0.000	0.000
210	A	1082	SER	0	-0.040	-0.039	34.983	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	1083	LEU	0	-0.038	-0.007	34.569	-0.008	-0.008	0.000	0.000	0.000	0.000
212	A	1084	TYR	0	0.033	0.017	33.018	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	1085	ALA	0	0.065	0.041	31.176	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	1086	ALA	0	0.014	0.003	30.039	-0.003	-0.003	0.000	0.000	0.000	0.000
215	A	1087	PRO	0	0.010	0.004	27.002	-0.009	-0.009	0.000	0.000	0.000	0.000
216	A	1088	TRP	0	0.042	0.041	25.619	-0.006	-0.006	0.000	0.000	0.000	0.000
217	A	1089	PHE	0	0.041	0.015	25.438	0.000	0.000	0.000	0.000	0.000	0.000
218	A	1090	LEU	0	-0.030	-0.024	25.203	-0.006	-0.006	0.000	0.000	0.000	0.000
219	A	1091	THR	0	-0.036	-0.006	21.165	-0.022	-0.022	0.000	0.000	0.000	0.000
220	A	1092	LEU	0	-0.016	0.000	20.430	0.002	0.002	0.000	0.000	0.000	0.000
221	A	1093	PHE	0	0.019	-0.005	21.487	0.016	0.016	0.000	0.000	0.000	0.000
222	A	1094	ALA	0	-0.020	-0.013	18.010	0.003	0.003	0.000	0.000	0.000	0.000
223	A	1095	SER	0	-0.096	-0.063	19.712	-0.004	-0.004	0.000	0.000	0.000	0.000
224	A	1096	GLN	0	-0.020	-0.027	21.984	-0.008	-0.008	0.000	0.000	0.000	0.000
225	A	1097	PHE	0	0.043	0.039	22.029	0.013	0.013	0.000	0.000	0.000	0.000
226	A	1098	SER	0	0.003	-0.010	19.433	-0.012	-0.012	0.000	0.000	0.000	0.000
227	A	1099	LEU	0	-0.012	-0.003	13.366	0.001	0.001	0.000	0.000	0.000	0.000
228	A	1100	GLY	0	-0.034	-0.023	16.326	0.017	0.017	0.000	0.000	0.000	0.000
229	A	1101	PHE	0	0.063	0.026	17.381	0.011	0.011	0.000	0.000	0.000	0.000
230	A	1102	VAL	0	0.035	0.021	17.441	0.001	0.001	0.000	0.000	0.000	0.000
231	A	1103	ALA	0	-0.040	-0.025	15.121	0.000	0.000	0.000	0.000	0.000	0.000
232	A	1104	ARG	1	0.804	0.885	16.996	-0.184	-0.184	0.000	0.000	0.000	0.000
233	A	1105	VAL	0	0.057	0.043	20.362	-0.004	-0.004	0.000	0.000	0.000	0.000
234	A	1106	PHE	0	-0.028	-0.036	16.679	-0.012	-0.012	0.000	0.000	0.000	0.000
235	A	1107	ASP	-1	-0.795	-0.893	18.381	0.269	0.269	0.000	0.000	0.000	0.000
236	A	1108	ILE	0	0.038	0.025	20.437	0.003	0.003	0.000	0.000	0.000	0.000
237	A	1109	ILE	0	-0.008	0.011	21.645	-0.010	-0.010	0.000	0.000	0.000	0.000
238	A	1110	PHE	0	-0.038	-0.041	17.110	-0.010	-0.010	0.000	0.000	0.000	0.000
239	A	1111	LEU	0	-0.050	-0.013	22.311	0.006	0.006	0.000	0.000	0.000	0.000
240	A	1112	GLN	0	0.002	-0.001	25.529	-0.010	-0.010	0.000	0.000	0.000	0.000
241	A	1113	GLY	0	0.039	0.030	26.376	-0.010	-0.010	0.000	0.000	0.000	0.000
242	A	1114	THR	0	-0.018	-0.023	27.376	0.003	0.003	0.000	0.000	0.000	0.000
243	A	1115	GLU	-1	-0.898	-0.929	28.817	0.028	0.028	0.000	0.000	0.000	0.000
244	A	1116	VAL	0	0.061	0.037	25.302	0.000	0.000	0.000	0.000	0.000	0.000
245	A	1117	ILE	0	-0.027	-0.009	26.497	0.002	0.002	0.000	0.000	0.000	0.000
246	A	1118	PHE	0	-0.005	-0.006	28.335	-0.002	-0.002	0.000	0.000	0.000	0.000
247	A	1119	LYS	1	0.845	0.903	30.324	-0.046	-0.046	0.000	0.000	0.000	0.000
248	A	1120	VAL	0	0.010	-0.009	25.960	0.004	0.004	0.000	0.000	0.000	0.000
249	A	1121	ALA	0	0.008	0.000	29.278	0.000	0.000	0.000	0.000	0.000	0.000
250	A	1122	LEU	0	0.008	0.004	31.353	0.000	0.000	0.000	0.000	0.000	0.000
251	A	1123	SER	0	0.026	0.019	31.701	0.001	0.001	0.000	0.000	0.000	0.000
252	A	1124	LEU	0	-0.013	-0.015	28.477	0.003	0.003	0.000	0.000	0.000	0.000
253	A	1125	LEU	0	-0.028	-0.013	32.141	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	1126	SER	0	0.026	0.002	35.219	-0.001	-0.001	0.000	0.000	0.000	0.000
255	A	1127	SER	0	-0.125	-0.076	33.232	0.004	0.004	0.000	0.000	0.000	0.000
256	A	1128	GLN	0	-0.019	-0.016	34.391	0.003	0.003	0.000	0.000	0.000	0.000
257	A	1129	GLU	-1	-0.825	-0.907	36.472	0.022	0.022	0.000	0.000	0.000	0.000
258	A	1130	THR	0	-0.078	-0.059	39.381	-0.002	-0.002	0.000	0.000	0.000	0.000
259	A	1131	LEU	0	-0.046	-0.013	36.919	0.000	0.000	0.000	0.000	0.000	0.000
260	A	1132	ILE	0	-0.004	0.010	39.163	-0.003	-0.003	0.000	0.000	0.000	0.000
261	A	1133	MET	0	-0.026	-0.017	40.817	-0.004	-0.004	0.000	0.000	0.000	0.000
262	A	1134	GLU	-1	-0.998	-0.978	43.022	0.010	0.010	0.000	0.000	0.000	0.000
263	A	1135	CYS	0	-0.090	-0.033	42.224	-0.002	-0.002	0.000	0.000	0.000	0.000
264	A	1136	GLU	-1	-0.861	-0.934	44.533	-0.006	-0.006	0.000	0.000	0.000	0.000
265	A	1137	SER	0	-0.029	-0.019	44.980	-0.002	-0.002	0.000	0.000	0.000	0.000
266	A	1138	PHE	0	0.005	-0.010	42.790	0.000	0.000	0.000	0.000	0.000	0.000
267	A	1139	GLU	-1	-0.947	-0.959	41.014	-0.026	-0.026	0.000	0.000	0.000	0.000
268	A	1140	ASN	0	-0.011	-0.016	39.827	0.001	0.001	0.000	0.000	0.000	0.000
269	A	1141	ILE	0	0.066	0.045	39.614	0.001	0.001	0.000	0.000	0.000	0.000
270	A	1142	VAL	0	-0.019	-0.020	36.173	0.001	0.001	0.000	0.000	0.000	0.000
271	A	1143	GLU	-1	-0.902	-0.952	35.218	-0.038	-0.038	0.000	0.000	0.000	0.000
272	A	1144	PHE	0	0.061	0.039	34.499	0.001	0.001	0.000	0.000	0.000	0.000
273	A	1145	LEU	0	-0.013	-0.018	34.009	0.003	0.003	0.000	0.000	0.000	0.000
274	A	1146	LYN	0	-0.095	-0.037	29.743	0.000	0.000	0.000	0.000	0.000	0.000
275	A	1147	ASN	0	-0.082	-0.054	29.845	-0.009	-0.009	0.000	0.000	0.000	0.000
276	A	1148	THR	0	-0.031	-0.005	31.305	0.002	0.002	0.000	0.000	0.000	0.000
277	A	1149	LEU	0	-0.012	0.016	30.104	0.006	0.006	0.000	0.000	0.000	0.000
278	A	1150	PRO	0	-0.023	-0.026	26.304	0.008	0.008	0.000	0.000	0.000	0.000
279	A	1151	ASP	-1	-0.984	-0.974	26.455	0.027	0.027	0.000	0.000	0.000	0.000
280	A	1152	MET	0	-0.022	-0.002	26.438	0.011	0.011	0.000	0.000	0.000	0.000
281	A	1153	ASN	0	0.022	0.004	26.320	0.013	0.013	0.000	0.000	0.000	0.000
282	A	1154	THR	0	0.036	-0.017	24.136	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	1155	SER	0	-0.005	-0.001	26.274	0.007	0.007	0.000	0.000	0.000	0.000
284	A	1156	GLU	-1	-0.772	-0.834	29.617	0.056	0.056	0.000	0.000	0.000	0.000
285	A	1157	MET	0	-0.029	-0.021	23.293	0.006	0.006	0.000	0.000	0.000	0.000
286	A	1158	GLU	-1	-0.951	-0.977	26.156	0.162	0.162	0.000	0.000	0.000	0.000
287	A	1159	LYS	1	0.830	0.912	27.568	-0.069	-0.069	0.000	0.000	0.000	0.000
288	A	1160	ILE	0	0.031	0.035	27.657	-0.001	-0.001	0.000	0.000	0.000	0.000
289	A	1161	ILE	0	0.011	-0.007	23.745	-0.003	-0.003	0.000	0.000	0.000	0.000
290	A	1162	THR	0	-0.024	-0.033	27.237	0.004	0.004	0.000	0.000	0.000	0.000
291	A	1163	GLN	0	-0.024	-0.022	29.830	0.000	0.000	0.000	0.000	0.000	0.000
292	A	1164	VAL	0	-0.048	-0.018	27.505	-0.007	-0.007	0.000	0.000	0.000	0.000
293	A	1165	PHE	0	-0.026	-0.017	24.460	-0.001	-0.001	0.000	0.000	0.000	0.000
294	A	1166	GLU	-1	-0.862	-0.921	29.925	0.099	0.099	0.000	0.000	0.000	0.000
295	A	1167	MET	0	-0.020	0.033	33.326	-0.005	-0.005	0.000	0.000	0.000	0.000
296	A	1168	ASP	-1	-0.907	-0.950	34.562	0.045	0.045	0.000	0.000	0.000	0.000
297	A	1169	ILE	0	-0.077	-0.041	35.641	-0.006	-0.006	0.000	0.000	0.000	0.000

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