FMO DATABASE

FMODB ID: 765LK

Calculation Name: 4B9X-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4B9X

Chain ID: A

ChEMBL ID:

UniProt ID: Q99MV1

Base Structure: X-ray

Registration Date: 2023-09-23

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	196
LigandResidueName
LigandFragmentNumber	0
LigandCharge	CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2138727.063408
FMO2-HF: Nuclear repulsion	2060028.57122
FMO2-HF: Total energy	-78698.492188
FMO2-MP2: Total energy	-78923.952579

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:697:LEU)

Summations of interaction energy for fragment #1(A:697:LEU)

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.
-10.924	-2.404	5.104	-3.913	-9.712	-0.008

Interaction energy analysis for fragmet #1(A:697:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.031 / q_NPA : -0.020

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	699	TRP	0	0.014	-0.006	3.880	-1.034	1.344	-0.015	-1.208	-1.155	0.004
4	A	700	THR	0	0.025	0.022	6.472	-0.018	-0.018	0.000	0.000	0.000	0.000
5	A	701	TRP	0	0.010	0.004	10.258	0.035	0.035	0.000	0.000	0.000	0.000
6	A	702	VAL	0	0.001	-0.007	13.247	-0.021	-0.021	0.000	0.000	0.000	0.000
7	A	703	GLU	-1	-0.886	-0.933	14.641	-0.635	-0.635	0.000	0.000	0.000	0.000
8	A	704	PHE	0	-0.024	-0.020	18.041	0.046	0.046	0.000	0.000	0.000	0.000
9	A	705	THR	0	-0.058	-0.039	21.843	-0.005	-0.005	0.000	0.000	0.000	0.000
10	A	706	VAL	0	0.015	-0.010	25.167	0.005	0.005	0.000	0.000	0.000	0.000
11	A	707	ASP	-1	-0.850	-0.918	28.097	-0.143	-0.143	0.000	0.000	0.000	0.000
12	A	708	GLU	-1	-0.797	-0.867	24.336	-0.243	-0.243	0.000	0.000	0.000	0.000
13	A	709	THR	0	-0.032	-0.017	28.389	0.001	0.001	0.000	0.000	0.000	0.000
14	A	710	VAL	0	-0.011	-0.007	24.645	0.001	0.001	0.000	0.000	0.000	0.000
15	A	711	ASP	-1	-0.819	-0.902	28.042	-0.120	-0.120	0.000	0.000	0.000	0.000
16	A	712	VAL	0	-0.018	-0.011	25.014	-0.015	-0.015	0.000	0.000	0.000	0.000
17	A	713	VAL	0	0.022	0.008	25.114	0.016	0.016	0.000	0.000	0.000	0.000
18	A	714	VAL	0	0.012	0.006	25.274	-0.014	-0.014	0.000	0.000	0.000	0.000
19	A	715	CYS	0	-0.071	-0.022	21.270	0.009	0.009	0.000	0.000	0.000	0.000
20	A	716	MET	0	0.021	0.018	21.468	0.018	0.018	0.000	0.000	0.000	0.000
21	A	717	MET	0	-0.049	-0.024	24.316	-0.012	-0.012	0.000	0.000	0.000	0.000
22	A	718	TYR	0	-0.048	-0.008	21.728	0.018	0.018	0.000	0.000	0.000	0.000
23	A	719	SER	0	-0.057	-0.037	28.457	0.009	0.009	0.000	0.000	0.000	0.000
24	A	720	PRO	0	0.029	-0.002	29.759	-0.008	-0.008	0.000	0.000	0.000	0.000
25	A	721	GLY	0	0.000	-0.005	29.604	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	722	GLU	-1	-0.846	-0.893	22.698	-0.183	-0.183	0.000	0.000	0.000	0.000
27	A	723	PHE	0	-0.002	-0.007	25.434	0.017	0.017	0.000	0.000	0.000	0.000
28	A	724	TYR	0	-0.025	-0.016	18.586	-0.022	-0.022	0.000	0.000	0.000	0.000
29	A	725	CYS	0	-0.009	-0.003	21.903	0.027	0.027	0.000	0.000	0.000	0.000
30	A	726	HIS	0	0.018	0.005	18.554	-0.009	-0.009	0.000	0.000	0.000	0.000
31	A	727	PHE	0	0.033	-0.008	21.065	0.017	0.017	0.000	0.000	0.000	0.000
32	A	728	LEU	0	-0.047	-0.022	22.021	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	729	LYS	1	0.808	0.887	20.605	0.305	0.305	0.000	0.000	0.000	0.000
34	A	730	ASP	-1	-0.874	-0.947	19.768	-0.278	-0.278	0.000	0.000	0.000	0.000
35	A	731	ASP	-1	-0.853	-0.913	20.149	-0.173	-0.173	0.000	0.000	0.000	0.000
36	A	732	ALA	0	-0.011	0.008	18.622	0.008	0.008	0.000	0.000	0.000	0.000
37	A	733	LEU	0	0.020	-0.003	18.569	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	734	GLU	-1	-0.927	-0.953	20.275	-0.098	-0.098	0.000	0.000	0.000	0.000
39	A	735	LYS	1	0.813	0.875	16.378	0.213	0.213	0.000	0.000	0.000	0.000
40	A	736	LEU	0	-0.010	0.000	14.533	-0.009	-0.009	0.000	0.000	0.000	0.000
41	A	737	ASP	-1	-0.846	-0.919	16.189	-0.089	-0.089	0.000	0.000	0.000	0.000
42	A	738	ASP	-1	-0.902	-0.947	17.499	-0.047	-0.047	0.000	0.000	0.000	0.000
43	A	739	LEU	0	-0.086	-0.024	10.180	0.023	0.023	0.000	0.000	0.000	0.000
44	A	740	ASN	0	-0.003	-0.028	13.754	0.016	0.016	0.000	0.000	0.000	0.000
45	A	741	GLN	0	-0.033	-0.013	15.577	0.027	0.027	0.000	0.000	0.000	0.000
46	A	742	SER	0	-0.036	-0.032	13.173	0.030	0.030	0.000	0.000	0.000	0.000
47	A	743	LEU	0	-0.031	-0.024	8.945	0.044	0.044	0.000	0.000	0.000	0.000
48	A	744	ALA	0	0.030	0.031	12.779	0.042	0.042	0.000	0.000	0.000	0.000
49	A	745	ASP	-1	-0.909	-0.956	16.102	0.104	0.104	0.000	0.000	0.000	0.000
50	A	746	TYR	0	-0.134	-0.084	7.275	0.069	0.069	0.000	0.000	0.000	0.000
51	A	747	CYS	0	-0.038	-0.023	11.713	0.046	0.046	0.000	0.000	0.000	0.000
52	A	748	ALA	0	0.000	0.020	13.495	0.010	0.010	0.000	0.000	0.000	0.000
53	A	749	GLN	0	-0.074	-0.044	14.603	0.032	0.032	0.000	0.000	0.000	0.000
54	A	750	LYS	1	0.909	0.934	16.336	-0.239	-0.239	0.000	0.000	0.000	0.000
55	A	751	PRO	0	0.025	0.012	13.813	0.033	0.033	0.000	0.000	0.000	0.000
56	A	752	PRO	0	0.037	0.023	9.266	0.030	0.030	0.000	0.000	0.000	0.000
57	A	753	ASN	0	-0.067	-0.027	10.340	-0.006	-0.006	0.000	0.000	0.000	0.000
58	A	754	GLY	0	-0.007	0.000	10.777	0.098	0.098	0.000	0.000	0.000	0.000
59	A	755	PHE	0	0.051	0.018	4.675	-0.010	0.067	-0.001	-0.004	-0.072	0.000
60	A	756	LYS	1	0.865	0.938	9.081	-0.616	-0.616	0.000	0.000	0.000	0.000
61	A	757	ALA	0	0.034	0.018	8.140	0.132	0.132	0.000	0.000	0.000	0.000
62	A	758	GLU	-1	-0.836	-0.918	8.365	0.452	0.452	0.000	0.000	0.000	0.000
63	A	759	ILE	0	-0.012	-0.002	8.868	-0.024	-0.024	0.000	0.000	0.000	0.000
64	A	760	GLY	0	0.027	0.019	8.924	-0.043	-0.043	0.000	0.000	0.000	0.000
65	A	761	ARG	1	0.805	0.904	3.880	-1.729	-1.486	0.002	-0.029	-0.215	0.000
66	A	762	PRO	0	0.020	0.011	2.530	-1.347	-0.049	0.946	-0.465	-1.780	0.003
67	A	763	CYS	0	-0.085	-0.042	3.724	0.232	0.716	0.013	-0.160	-0.338	-0.001
68	A	764	CYS	0	0.013	0.026	5.874	-0.235	-0.235	0.000	0.000	0.000	0.000
69	A	765	ALA	0	0.018	-0.004	8.631	0.084	0.084	0.000	0.000	0.000	0.000
70	A	766	PHE	0	-0.007	-0.003	11.920	-0.035	-0.035	0.000	0.000	0.000	0.000
71	A	767	PHE	0	0.030	0.020	15.511	-0.004	-0.004	0.000	0.000	0.000	0.000
72	A	768	SER	0	-0.010	-0.019	17.848	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	769	GLY	0	-0.031	-0.006	21.170	0.001	0.001	0.000	0.000	0.000	0.000
74	A	770	ASP	-1	-0.826	-0.893	20.125	-0.022	-0.022	0.000	0.000	0.000	0.000
75	A	771	GLY	0	-0.037	0.000	21.124	0.004	0.004	0.000	0.000	0.000	0.000
76	A	772	ASN	0	-0.058	-0.035	17.835	0.025	0.025	0.000	0.000	0.000	0.000
77	A	773	TRP	0	-0.025	-0.018	12.218	0.019	0.019	0.000	0.000	0.000	0.000
78	A	774	TYR	0	-0.020	-0.020	12.652	-0.017	-0.017	0.000	0.000	0.000	0.000
79	A	775	ARG	1	0.721	0.806	7.876	0.568	0.568	0.000	0.000	0.000	0.000
80	A	776	ALA	0	-0.003	-0.007	8.189	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	777	LEU	0	-0.012	0.015	6.926	0.019	0.019	0.000	0.000	0.000	0.000
82	A	778	VAL	0	-0.009	-0.008	8.243	0.037	0.037	0.000	0.000	0.000	0.000
83	A	779	LYS	1	0.865	0.927	10.165	0.090	0.090	0.000	0.000	0.000	0.000
84	A	780	GLU	-1	-0.872	-0.946	13.428	-0.101	-0.101	0.000	0.000	0.000	0.000
85	A	781	ILE	0	0.001	0.004	12.237	0.029	0.029	0.000	0.000	0.000	0.000
86	A	782	LEU	0	-0.024	0.005	16.246	-0.022	-0.022	0.000	0.000	0.000	0.000
87	A	783	PRO	0	-0.010	-0.011	19.893	0.014	0.014	0.000	0.000	0.000	0.000
88	A	784	SER	0	-0.011	-0.001	21.866	0.006	0.006	0.000	0.000	0.000	0.000
89	A	785	GLY	0	0.008	0.015	19.314	0.006	0.006	0.000	0.000	0.000	0.000
90	A	786	ASN	0	-0.066	-0.054	17.952	0.028	0.028	0.000	0.000	0.000	0.000
91	A	787	VAL	0	-0.008	-0.013	11.932	0.004	0.004	0.000	0.000	0.000	0.000
92	A	788	LYS	1	0.868	0.934	15.398	0.012	0.012	0.000	0.000	0.000	0.000
93	A	789	VAL	0	0.003	-0.002	11.423	0.004	0.004	0.000	0.000	0.000	0.000
94	A	790	HIS	0	0.015	0.015	12.735	-0.026	-0.026	0.000	0.000	0.000	0.000
95	A	791	PHE	0	0.070	0.023	12.168	-0.031	-0.031	0.000	0.000	0.000	0.000
96	A	792	VAL	0	0.010	0.004	9.305	0.009	0.009	0.000	0.000	0.000	0.000
97	A	793	ASP	-1	-0.729	-0.820	12.016	-0.437	-0.437	0.000	0.000	0.000	0.000
98	A	794	TYR	0	0.009	-0.002	14.655	0.019	0.019	0.000	0.000	0.000	0.000
99	A	795	GLY	0	0.036	0.014	16.560	0.013	0.013	0.000	0.000	0.000	0.000
100	A	796	ASN	0	-0.067	-0.039	18.191	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	797	VAL	0	-0.042	-0.037	16.986	-0.017	-0.017	0.000	0.000	0.000	0.000
102	A	798	GLU	-1	-0.839	-0.893	17.170	-0.041	-0.041	0.000	0.000	0.000	0.000
103	A	799	GLU	-1	-0.890	-0.949	17.548	0.024	0.024	0.000	0.000	0.000	0.000
104	A	800	VAL	0	0.016	0.021	14.090	-0.001	-0.001	0.000	0.000	0.000	0.000
105	A	801	THR	0	-0.020	-0.046	17.001	0.003	0.003	0.000	0.000	0.000	0.000
106	A	802	THR	0	0.012	-0.010	14.279	0.005	0.005	0.000	0.000	0.000	0.000
107	A	803	ASP	-1	-0.906	-0.927	13.844	0.241	0.241	0.000	0.000	0.000	0.000
108	A	804	GLN	0	-0.022	0.006	15.389	-0.004	-0.004	0.000	0.000	0.000	0.000
109	A	805	LEU	0	0.007	0.003	10.160	-0.023	-0.023	0.000	0.000	0.000	0.000
110	A	806	GLN	0	-0.026	-0.021	9.023	0.059	0.059	0.000	0.000	0.000	0.000
111	A	807	ALA	0	0.018	0.009	4.373	-0.041	0.023	-0.001	-0.006	-0.057	0.000
112	A	808	ILE	0	0.035	0.031	2.479	-0.825	-0.248	0.674	-0.239	-1.012	-0.001
113	A	809	LEU	0	-0.011	0.002	3.020	-1.879	-0.146	0.611	-0.934	-1.410	-0.009
114	A	810	PRO	0	0.054	0.007	2.487	-1.610	-0.578	0.732	-0.313	-1.451	0.002
115	A	811	GLN	0	0.025	0.016	3.807	-0.415	-0.364	0.008	0.007	-0.066	0.000
116	A	812	PHE	0	0.002	-0.007	6.349	-0.048	-0.048	0.000	0.000	0.000	0.000
117	A	813	LEU	0	-0.019	-0.012	2.503	-1.257	-0.674	2.135	-0.562	-2.156	-0.006
118	A	814	LEU	0	-0.031	0.003	6.487	-0.082	-0.082	0.000	0.000	0.000	0.000
119	A	815	LEU	0	-0.005	0.023	9.281	0.021	0.021	0.000	0.000	0.000	0.000
120	A	816	PRO	0	0.033	0.024	10.406	-0.078	-0.078	0.000	0.000	0.000	0.000
121	A	817	PHE	0	-0.035	-0.014	6.067	0.056	0.056	0.000	0.000	0.000	0.000
122	A	818	GLN	0	0.049	-0.011	11.779	0.048	0.048	0.000	0.000	0.000	0.000
123	A	819	GLY	0	-0.019	0.008	14.940	0.042	0.042	0.000	0.000	0.000	0.000
124	A	820	MET	0	-0.054	-0.016	15.080	-0.022	-0.022	0.000	0.000	0.000	0.000
125	A	821	GLN	0	-0.004	0.003	18.514	0.012	0.012	0.000	0.000	0.000	0.000
126	A	822	CYS	0	-0.072	-0.040	20.511	-0.016	-0.016	0.000	0.000	0.000	0.000
127	A	823	TRP	0	-0.061	-0.029	22.583	0.012	0.012	0.000	0.000	0.000	0.000
128	A	824	LEU	0	-0.011	-0.006	27.500	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	825	VAL	0	0.023	0.014	30.181	0.000	0.000	0.000	0.000	0.000	0.000
130	A	826	ASP	-1	-0.915	-0.962	32.256	-0.116	-0.116	0.000	0.000	0.000	0.000
131	A	827	ILE	0	-0.022	-0.011	33.642	0.011	0.011	0.000	0.000	0.000	0.000
132	A	828	GLN	0	-0.041	-0.023	35.060	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	829	PRO	0	-0.009	-0.015	35.273	0.005	0.005	0.000	0.000	0.000	0.000
134	A	830	PRO	0	0.003	0.015	38.036	0.001	0.001	0.000	0.000	0.000	0.000
135	A	831	ASN	0	-0.026	-0.018	40.644	0.006	0.006	0.000	0.000	0.000	0.000
136	A	832	LYS	1	0.922	0.948	38.298	0.068	0.068	0.000	0.000	0.000	0.000
137	A	833	HIS	0	0.028	0.025	33.856	-0.006	-0.006	0.000	0.000	0.000	0.000
138	A	834	TRP	0	0.097	0.043	31.455	0.008	0.008	0.000	0.000	0.000	0.000
139	A	835	THR	0	0.045	0.029	36.311	0.002	0.002	0.000	0.000	0.000	0.000
140	A	836	LYS	1	0.996	0.975	35.027	0.052	0.052	0.000	0.000	0.000	0.000
141	A	837	GLU	-1	-0.922	-0.948	37.657	-0.054	-0.054	0.000	0.000	0.000	0.000
142	A	838	ALA	0	0.038	0.019	37.790	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	839	THR	0	-0.016	-0.013	32.635	-0.005	-0.005	0.000	0.000	0.000	0.000
144	A	840	ALA	0	-0.021	-0.008	34.884	-0.002	-0.002	0.000	0.000	0.000	0.000
145	A	841	ARG	1	0.824	0.860	37.148	0.066	0.066	0.000	0.000	0.000	0.000
146	A	842	PHE	0	0.022	0.008	30.229	0.001	0.001	0.000	0.000	0.000	0.000
147	A	843	GLN	0	0.031	0.010	30.009	-0.005	-0.005	0.000	0.000	0.000	0.000
148	A	844	ALA	0	-0.026	-0.021	34.017	0.000	0.000	0.000	0.000	0.000	0.000
149	A	845	CYM	-1	-0.854	-0.846	36.866	-0.071	-0.071	0.000	0.000	0.000	0.000
150	A	846	VAL	0	0.031	-0.002	31.115	-0.003	-0.003	0.000	0.000	0.000	0.000
151	A	847	VAL	0	-0.014	0.000	31.698	-0.003	-0.003	0.000	0.000	0.000	0.000
152	A	848	GLY	0	-0.027	-0.011	31.072	0.004	0.004	0.000	0.000	0.000	0.000
153	A	849	LEU	0	-0.042	-0.002	32.033	0.004	0.004	0.000	0.000	0.000	0.000
154	A	850	LYS	1	0.869	0.933	30.010	0.104	0.104	0.000	0.000	0.000	0.000
155	A	851	LEU	0	-0.053	-0.020	30.698	0.007	0.007	0.000	0.000	0.000	0.000
156	A	852	GLN	0	-0.004	0.005	30.613	-0.004	-0.004	0.000	0.000	0.000	0.000
157	A	853	ALA	0	-0.002	-0.008	27.735	0.004	0.004	0.000	0.000	0.000	0.000
158	A	854	ARG	1	0.859	0.917	29.859	0.137	0.137	0.000	0.000	0.000	0.000
159	A	855	VAL	0	0.023	0.009	24.231	0.003	0.003	0.000	0.000	0.000	0.000
160	A	856	VAL	0	-0.024	-0.003	27.397	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	857	GLU	-1	-0.881	-0.923	26.777	-0.189	-0.189	0.000	0.000	0.000	0.000
162	A	858	ILE	0	0.007	0.001	21.205	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	859	THR	0	-0.040	-0.022	21.161	0.002	0.002	0.000	0.000	0.000	0.000
164	A	860	ALA	0	0.005	-0.004	16.288	-0.019	-0.019	0.000	0.000	0.000	0.000
165	A	861	ASN	0	-0.077	-0.051	15.792	-0.065	-0.065	0.000	0.000	0.000	0.000
166	A	862	GLY	0	0.110	0.066	18.068	0.033	0.033	0.000	0.000	0.000	0.000
167	A	863	VAL	0	-0.041	-0.012	20.109	-0.009	-0.009	0.000	0.000	0.000	0.000
168	A	864	GLY	0	0.037	0.029	23.236	0.014	0.014	0.000	0.000	0.000	0.000
169	A	865	VAL	0	-0.025	-0.037	25.937	0.000	0.000	0.000	0.000	0.000	0.000
170	A	866	GLU	-1	-0.815	-0.863	28.701	-0.106	-0.106	0.000	0.000	0.000	0.000
171	A	867	LEU	0	0.002	-0.006	28.659	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	868	THR	0	-0.041	-0.043	32.597	0.008	0.008	0.000	0.000	0.000	0.000
173	A	869	ASP	-1	-0.792	-0.865	34.827	-0.082	-0.082	0.000	0.000	0.000	0.000
174	A	870	LEU	0	0.000	-0.014	36.010	0.003	0.003	0.000	0.000	0.000	0.000
175	A	871	SER	0	-0.049	-0.033	38.704	0.004	0.004	0.000	0.000	0.000	0.000
176	A	872	THR	0	-0.020	-0.013	40.113	0.006	0.006	0.000	0.000	0.000	0.000
177	A	873	PRO	0	-0.013	-0.025	42.977	-0.003	-0.003	0.000	0.000	0.000	0.000
178	A	874	TYR	0	-0.062	-0.015	44.607	0.000	0.000	0.000	0.000	0.000	0.000
179	A	875	PRO	0	0.010	-0.003	40.315	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	876	LYS	1	0.830	0.915	37.892	0.077	0.077	0.000	0.000	0.000	0.000
181	A	877	ILE	0	-0.004	-0.008	37.167	-0.003	-0.003	0.000	0.000	0.000	0.000
182	A	878	ILE	0	-0.006	-0.005	34.255	0.005	0.005	0.000	0.000	0.000	0.000
183	A	879	SER	0	0.017	-0.029	35.278	0.007	0.007	0.000	0.000	0.000	0.000
184	A	880	ASP	-1	-0.807	-0.898	36.857	-0.075	-0.075	0.000	0.000	0.000	0.000
185	A	881	VAL	0	-0.036	-0.013	39.621	0.006	0.006	0.000	0.000	0.000	0.000
186	A	882	LEU	0	-0.003	0.002	35.530	0.005	0.005	0.000	0.000	0.000	0.000
187	A	883	ILE	0	-0.027	-0.008	39.261	0.004	0.004	0.000	0.000	0.000	0.000
188	A	884	ARG	1	0.845	0.916	42.121	0.075	0.075	0.000	0.000	0.000	0.000
189	A	885	GLU	-1	-0.873	-0.922	43.499	-0.058	-0.058	0.000	0.000	0.000	0.000
190	A	886	GLN	0	-0.096	-0.054	44.855	0.002	0.002	0.000	0.000	0.000	0.000
191	A	887	LEU	0	-0.011	0.008	40.708	0.000	0.000	0.000	0.000	0.000	0.000
192	A	888	VAL	0	-0.037	-0.025	36.960	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	889	LEU	0	-0.004	0.013	40.124	0.003	0.003	0.000	0.000	0.000	0.000
194	A	890	ARG	1	0.969	0.972	39.484	0.081	0.081	0.000	0.000	0.000	0.000
195	A	891	CYS	0	-0.038	-0.013	36.963	0.003	0.003	0.000	0.000	0.000	0.000
196	A	892	GLY	0	-0.046	-0.016	39.073	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:697:LEU)