FMO DATABASE

FMODB ID: ZY3YN

Calculation Name: 3KDG-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KDG

Chain ID: B

ChEMBL ID:

UniProt ID: P49850

Base Structure: X-ray

Registration Date: 2023-06-20

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	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	191
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2058805.145387
FMO2-HF: Nuclear repulsion	1979872.302203
FMO2-HF: Total energy	-78932.843184
FMO2-MP2: Total energy	-79159.755469

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(B:435:ARG)

Summations of interaction energy for fragment #1(B:435:ARG)

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.
-108.484	-106.164	0.026	-0.91	-1.436	0.004

Interaction energy analysis for fragmet #1(B:435:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.989 / q_NPA : 0.985

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	B	437	PRO	0	0.048	0.031	3.806	-0.305	1.050	-0.015	-0.554	-0.786	0.002
4	B	438	ILE	0	0.051	0.017	6.495	1.681	1.681	0.000	0.000	0.000	0.000
5	B	439	MET	0	-0.006	0.015	8.047	0.059	0.059	0.000	0.000	0.000	0.000
6	B	440	TYR	0	-0.035	-0.020	11.092	0.717	0.717	0.000	0.000	0.000	0.000
7	B	441	PRO	0	0.004	0.000	14.848	0.041	0.041	0.000	0.000	0.000	0.000
8	B	442	ILE	0	-0.067	-0.027	17.196	0.315	0.315	0.000	0.000	0.000	0.000
9	B	443	GLY	0	0.002	-0.011	19.677	0.660	0.660	0.000	0.000	0.000	0.000
10	B	444	GLN	0	0.045	0.038	20.017	-0.559	-0.559	0.000	0.000	0.000	0.000
11	B	445	MET	0	-0.035	-0.018	22.056	0.325	0.325	0.000	0.000	0.000	0.000
12	B	446	HIS	0	0.019	-0.009	23.738	-0.220	-0.220	0.000	0.000	0.000	0.000
13	B	447	GLY	0	0.025	0.037	25.082	0.157	0.157	0.000	0.000	0.000	0.000
14	B	448	THR	0	-0.075	-0.036	21.626	0.034	0.034	0.000	0.000	0.000	0.000
15	B	449	TYR	0	0.004	0.000	18.661	-0.251	-0.251	0.000	0.000	0.000	0.000
16	B	450	ILE	0	0.014	0.005	15.985	0.488	0.488	0.000	0.000	0.000	0.000
17	B	451	LEU	0	-0.022	0.000	16.483	-0.514	-0.514	0.000	0.000	0.000	0.000
18	B	452	ALA	0	0.041	0.007	13.302	0.301	0.301	0.000	0.000	0.000	0.000
19	B	453	GLN	0	0.032	0.016	13.935	-0.635	-0.635	0.000	0.000	0.000	0.000
20	B	454	ASN	0	0.032	0.003	8.524	-0.196	-0.196	0.000	0.000	0.000	0.000
21	B	455	GLU	-1	-0.917	-0.951	11.322	-21.970	-21.970	0.000	0.000	0.000	0.000
22	B	456	ASN	0	-0.049	-0.016	6.524	1.246	1.246	0.000	0.000	0.000	0.000
23	B	457	GLY	0	0.020	0.015	10.512	0.255	0.255	0.000	0.000	0.000	0.000
24	B	458	LEU	0	-0.013	-0.015	13.253	0.107	0.107	0.000	0.000	0.000	0.000
25	B	459	TYR	0	-0.024	-0.020	7.598	-1.615	-1.615	0.000	0.000	0.000	0.000
26	B	460	ILE	0	-0.014	-0.008	12.831	0.919	0.919	0.000	0.000	0.000	0.000
27	B	461	ILE	0	0.022	0.007	11.611	-0.489	-0.489	0.000	0.000	0.000	0.000
28	B	462	ASP	-1	-0.832	-0.907	14.554	-12.267	-12.267	0.000	0.000	0.000	0.000
29	B	463	GLN	0	-0.014	-0.031	15.998	-0.379	-0.379	0.000	0.000	0.000	0.000
30	B	464	HIS	0	0.001	0.010	17.535	-0.398	-0.398	0.000	0.000	0.000	0.000
31	B	465	ALA	0	0.048	0.018	15.260	-0.137	-0.137	0.000	0.000	0.000	0.000
32	B	466	ALA	0	0.015	-0.008	12.966	-0.576	-0.576	0.000	0.000	0.000	0.000
33	B	467	GLN	0	-0.026	-0.023	13.901	-0.252	-0.252	0.000	0.000	0.000	0.000
34	B	468	GLU	-1	-0.893	-0.948	16.630	-12.665	-12.665	0.000	0.000	0.000	0.000
35	B	469	ARG	1	0.851	0.926	9.536	20.608	20.608	0.000	0.000	0.000	0.000
36	B	470	ILE	0	-0.006	-0.005	12.468	-0.456	-0.456	0.000	0.000	0.000	0.000
37	B	471	LYS	1	0.862	0.947	13.876	12.347	12.347	0.000	0.000	0.000	0.000
38	B	472	TYR	0	-0.061	-0.067	13.136	-0.020	-0.020	0.000	0.000	0.000	0.000
39	B	473	GLU	-1	-0.826	-0.926	10.567	-22.157	-22.157	0.000	0.000	0.000	0.000
40	B	474	TYR	0	-0.002	0.015	13.932	0.298	0.298	0.000	0.000	0.000	0.000
41	B	475	PHE	0	0.012	-0.013	17.291	0.298	0.298	0.000	0.000	0.000	0.000
42	B	476	ARG	1	0.911	0.955	15.619	15.624	15.624	0.000	0.000	0.000	0.000
43	B	477	GLU	-1	-0.948	-0.966	17.130	-15.110	-15.110	0.000	0.000	0.000	0.000
44	B	478	LYS	1	0.845	0.915	18.642	12.686	12.686	0.000	0.000	0.000	0.000
45	B	479	VAL	0	-0.019	-0.014	20.836	0.420	0.420	0.000	0.000	0.000	0.000
46	B	480	GLY	0	-0.087	-0.044	21.610	0.239	0.239	0.000	0.000	0.000	0.000
47	B	481	GLU	-1	-0.869	-0.916	22.569	-11.924	-11.924	0.000	0.000	0.000	0.000
48	B	482	VAL	0	-0.047	-0.032	25.283	0.236	0.236	0.000	0.000	0.000	0.000
49	B	483	GLU	-1	-0.969	-0.986	28.598	-8.997	-8.997	0.000	0.000	0.000	0.000
50	B	484	PRO	0	-0.002	0.024	27.493	-0.050	-0.050	0.000	0.000	0.000	0.000
51	B	485	GLU	-1	-0.928	-0.965	29.222	-9.010	-9.010	0.000	0.000	0.000	0.000
52	B	486	VAL	0	-0.029	-0.021	30.974	-0.118	-0.118	0.000	0.000	0.000	0.000
53	B	487	GLN	0	-0.019	-0.011	33.633	-0.055	-0.055	0.000	0.000	0.000	0.000
54	B	488	GLU	-1	-0.972	-0.989	35.650	-7.009	-7.009	0.000	0.000	0.000	0.000
55	B	489	MET	0	-0.081	-0.034	36.973	-0.114	-0.114	0.000	0.000	0.000	0.000
56	B	490	ILE	0	0.034	0.016	39.296	0.146	0.146	0.000	0.000	0.000	0.000
57	B	491	VAL	0	-0.030	-0.029	40.792	0.189	0.189	0.000	0.000	0.000	0.000
58	B	492	PRO	0	-0.003	0.007	40.813	-0.147	-0.147	0.000	0.000	0.000	0.000
59	B	493	LEU	0	0.006	0.019	36.940	0.082	0.082	0.000	0.000	0.000	0.000
60	B	494	THR	0	-0.018	-0.017	41.377	0.091	0.091	0.000	0.000	0.000	0.000
61	B	495	PHE	0	0.005	0.006	37.046	-0.042	-0.042	0.000	0.000	0.000	0.000
62	B	496	HIS	0	-0.045	-0.038	42.298	0.111	0.111	0.000	0.000	0.000	0.000
63	B	497	TYR	0	0.048	0.030	38.209	-0.105	-0.105	0.000	0.000	0.000	0.000
64	B	498	SER	0	-0.020	-0.021	43.528	0.210	0.210	0.000	0.000	0.000	0.000
65	B	499	THR	0	0.045	-0.005	44.666	-0.077	-0.077	0.000	0.000	0.000	0.000
66	B	500	ASN	0	-0.009	-0.019	43.485	-0.028	-0.028	0.000	0.000	0.000	0.000
67	B	501	GLU	-1	-0.837	-0.908	39.975	-7.366	-7.366	0.000	0.000	0.000	0.000
68	B	502	ALA	0	0.049	0.023	40.318	-0.167	-0.167	0.000	0.000	0.000	0.000
69	B	503	LEU	0	-0.050	-0.012	41.929	-0.066	-0.066	0.000	0.000	0.000	0.000
70	B	504	ILE	0	0.010	0.009	36.460	-0.096	-0.096	0.000	0.000	0.000	0.000
71	B	505	ILE	0	0.015	0.017	37.226	-0.214	-0.214	0.000	0.000	0.000	0.000
72	B	506	GLU	-1	-0.870	-0.940	37.789	-7.432	-7.432	0.000	0.000	0.000	0.000
73	B	507	GLN	0	-0.090	-0.044	36.038	0.083	0.083	0.000	0.000	0.000	0.000
74	B	508	HIS	0	-0.023	-0.006	32.425	-0.346	-0.346	0.000	0.000	0.000	0.000
75	B	509	LYS	1	0.891	0.966	34.223	7.467	7.467	0.000	0.000	0.000	0.000
76	B	510	GLN	0	0.020	0.010	33.363	-0.220	-0.220	0.000	0.000	0.000	0.000
77	B	511	GLU	-1	-0.873	-0.949	29.953	-9.685	-9.685	0.000	0.000	0.000	0.000
78	B	512	LEU	0	0.000	0.013	29.755	-0.314	-0.314	0.000	0.000	0.000	0.000
79	B	513	GLU	-1	-0.930	-0.954	31.152	-8.541	-8.541	0.000	0.000	0.000	0.000
80	B	514	SER	0	-0.126	-0.075	27.941	-0.324	-0.324	0.000	0.000	0.000	0.000
81	B	515	VAL	0	-0.033	-0.018	25.400	-0.453	-0.453	0.000	0.000	0.000	0.000
82	B	516	GLY	0	-0.019	-0.013	27.535	-0.049	-0.049	0.000	0.000	0.000	0.000
83	B	517	VAL	0	-0.018	-0.012	30.144	0.251	0.251	0.000	0.000	0.000	0.000
84	B	518	PHE	0	0.024	0.005	32.139	0.049	0.049	0.000	0.000	0.000	0.000
85	B	519	LEU	0	-0.025	-0.005	36.143	0.215	0.215	0.000	0.000	0.000	0.000
86	B	520	GLU	-1	-0.848	-0.920	38.814	-7.066	-7.066	0.000	0.000	0.000	0.000
87	B	521	SER	0	-0.004	-0.008	42.402	0.124	0.124	0.000	0.000	0.000	0.000
88	B	522	PHE	0	-0.043	-0.019	45.054	0.113	0.113	0.000	0.000	0.000	0.000
89	B	523	GLY	0	0.017	0.013	48.292	0.077	0.077	0.000	0.000	0.000	0.000
90	B	524	SER	0	-0.005	-0.036	48.358	-0.133	-0.133	0.000	0.000	0.000	0.000
91	B	525	ASN	0	-0.028	0.004	45.785	0.019	0.019	0.000	0.000	0.000	0.000
92	B	526	SER	0	0.019	0.029	45.195	-0.076	-0.076	0.000	0.000	0.000	0.000
93	B	527	TYR	0	-0.034	-0.043	41.480	-0.006	-0.006	0.000	0.000	0.000	0.000
94	B	528	ILE	0	0.014	0.006	42.536	0.042	0.042	0.000	0.000	0.000	0.000
95	B	529	VAL	0	0.016	0.019	36.337	-0.086	-0.086	0.000	0.000	0.000	0.000
96	B	530	ARG	1	0.903	0.933	39.732	6.923	6.923	0.000	0.000	0.000	0.000
97	B	531	CYS	0	-0.027	-0.008	36.963	0.017	0.017	0.000	0.000	0.000	0.000
98	B	532	HIS	1	0.924	0.959	31.847	8.722	8.722	0.000	0.000	0.000	0.000
99	B	533	PRO	0	0.064	0.047	28.642	0.140	0.140	0.000	0.000	0.000	0.000
100	B	534	ALA	0	0.014	0.016	30.309	0.037	0.037	0.000	0.000	0.000	0.000
101	B	535	TRP	0	-0.010	-0.015	24.996	-0.046	-0.046	0.000	0.000	0.000	0.000
102	B	536	PHE	0	-0.007	-0.008	25.934	-0.312	-0.312	0.000	0.000	0.000	0.000
103	B	537	PRO	0	0.004	0.000	25.020	0.134	0.134	0.000	0.000	0.000	0.000
104	B	538	LYS	1	0.976	0.980	27.554	8.655	8.655	0.000	0.000	0.000	0.000
105	B	539	GLY	0	-0.098	-0.048	30.878	-0.023	-0.023	0.000	0.000	0.000	0.000
106	B	540	GLU	-1	-0.825	-0.903	28.702	-9.513	-9.513	0.000	0.000	0.000	0.000
107	B	541	GLU	-1	-0.867	-0.946	31.109	-8.788	-8.788	0.000	0.000	0.000	0.000
108	B	542	ALA	0	-0.001	-0.010	32.402	-0.038	-0.038	0.000	0.000	0.000	0.000
109	B	543	GLU	-1	-0.838	-0.930	31.870	-8.391	-8.391	0.000	0.000	0.000	0.000
110	B	544	LEU	0	-0.008	0.007	26.443	-0.156	-0.156	0.000	0.000	0.000	0.000
111	B	545	ILE	0	-0.014	-0.014	30.139	-0.129	-0.129	0.000	0.000	0.000	0.000
112	B	546	GLU	-1	-0.955	-0.969	32.389	-7.905	-7.905	0.000	0.000	0.000	0.000
113	B	547	GLU	-1	-0.850	-0.930	27.486	-10.057	-10.057	0.000	0.000	0.000	0.000
114	B	548	ILE	0	-0.015	-0.021	27.382	-0.161	-0.161	0.000	0.000	0.000	0.000
115	B	549	ILE	0	-0.027	-0.016	29.811	-0.042	-0.042	0.000	0.000	0.000	0.000
116	B	550	GLN	0	-0.014	-0.003	32.456	0.197	0.197	0.000	0.000	0.000	0.000
117	B	551	GLN	0	0.017	0.018	26.981	-0.059	-0.059	0.000	0.000	0.000	0.000
118	B	552	VAL	0	-0.022	-0.017	30.246	-0.075	-0.075	0.000	0.000	0.000	0.000
119	B	553	LEU	0	-0.069	-0.028	32.099	0.129	0.129	0.000	0.000	0.000	0.000
120	B	554	ASP	-1	-0.907	-0.955	31.741	-8.534	-8.534	0.000	0.000	0.000	0.000
121	B	555	SER	0	-0.076	-0.037	29.432	-0.171	-0.171	0.000	0.000	0.000	0.000
122	B	556	LYS	1	0.878	0.964	31.791	8.110	8.110	0.000	0.000	0.000	0.000
123	B	557	ASN	0	-0.039	-0.050	33.127	0.053	0.053	0.000	0.000	0.000	0.000
124	B	558	ILE	0	-0.045	-0.002	26.235	-0.283	-0.283	0.000	0.000	0.000	0.000
125	B	559	ASP	-1	-0.813	-0.911	26.040	-11.651	-11.651	0.000	0.000	0.000	0.000
126	B	560	ILE	0	0.065	0.020	25.248	-0.308	-0.308	0.000	0.000	0.000	0.000
127	B	561	LYS	1	0.886	0.951	17.751	15.432	15.432	0.000	0.000	0.000	0.000
128	B	562	LYS	1	0.921	0.963	21.900	11.094	11.094	0.000	0.000	0.000	0.000
129	B	563	LEU	0	0.057	0.038	23.110	-0.125	-0.125	0.000	0.000	0.000	0.000
130	B	564	ARG	1	0.931	0.959	21.640	12.072	12.072	0.000	0.000	0.000	0.000
131	B	565	GLU	-1	-0.884	-0.903	16.778	-16.318	-16.318	0.000	0.000	0.000	0.000
132	B	566	GLU	-1	-0.849	-0.952	20.056	-12.753	-12.753	0.000	0.000	0.000	0.000
133	B	567	ALA	0	0.026	0.016	22.460	0.128	0.128	0.000	0.000	0.000	0.000
134	B	568	ALA	0	0.013	0.006	18.874	0.126	0.126	0.000	0.000	0.000	0.000
135	B	569	ILE	0	-0.013	-0.004	17.783	-0.097	-0.097	0.000	0.000	0.000	0.000
136	B	570	MET	0	-0.009	0.015	19.882	0.206	0.206	0.000	0.000	0.000	0.000
137	B	571	MET	0	-0.024	-0.003	22.098	0.149	0.149	0.000	0.000	0.000	0.000
138	B	572	SER	0	-0.082	-0.033	18.072	-0.019	-0.019	0.000	0.000	0.000	0.000
139	B	573	CYS	0	-0.033	-0.007	20.198	-0.179	-0.179	0.000	0.000	0.000	0.000
140	B	574	LYS	1	0.813	0.936	22.205	10.650	10.650	0.000	0.000	0.000	0.000
141	B	575	GLY	0	0.013	0.000	23.852	-0.472	-0.472	0.000	0.000	0.000	0.000
142	B	576	SER	0	-0.038	-0.030	26.147	0.199	0.199	0.000	0.000	0.000	0.000
143	B	577	ILE	0	0.015	0.015	21.796	0.195	0.195	0.000	0.000	0.000	0.000
144	B	578	LYS	1	0.908	0.947	24.981	9.553	9.553	0.000	0.000	0.000	0.000
145	B	579	ALA	0	0.053	0.026	24.726	0.234	0.234	0.000	0.000	0.000	0.000
146	B	580	ASN	0	-0.027	-0.026	26.891	0.021	0.021	0.000	0.000	0.000	0.000
147	B	581	ARG	1	0.811	0.900	25.700	10.300	10.300	0.000	0.000	0.000	0.000
148	B	582	HIS	0	0.038	0.017	26.065	-0.427	-0.427	0.000	0.000	0.000	0.000
149	B	583	LEU	0	-0.010	0.006	19.995	0.210	0.210	0.000	0.000	0.000	0.000
150	B	584	ARG	1	0.928	0.966	23.922	10.328	10.328	0.000	0.000	0.000	0.000
151	B	585	ASN	0	0.040	-0.006	22.041	-0.538	-0.538	0.000	0.000	0.000	0.000
152	B	586	ASP	-1	-0.875	-0.938	20.538	-11.609	-11.609	0.000	0.000	0.000	0.000
153	B	587	GLU	-1	-0.787	-0.882	19.747	-11.229	-11.229	0.000	0.000	0.000	0.000
154	B	588	ILE	0	-0.009	0.000	17.322	-0.527	-0.527	0.000	0.000	0.000	0.000
155	B	589	LYS	1	0.902	0.942	15.949	13.182	13.182	0.000	0.000	0.000	0.000
156	B	590	ALA	0	0.044	0.035	14.775	-0.785	-0.785	0.000	0.000	0.000	0.000
157	B	591	LEU	0	0.030	0.034	13.469	-0.588	-0.588	0.000	0.000	0.000	0.000
158	B	592	LEU	0	-0.049	-0.036	11.770	-0.838	-0.838	0.000	0.000	0.000	0.000
159	B	593	ASP	-1	-0.989	-0.997	10.051	-20.950	-20.950	0.000	0.000	0.000	0.000
160	B	594	ASP	-1	-0.812	-0.908	9.915	-17.443	-17.443	0.000	0.000	0.000	0.000
161	B	595	LEU	0	-0.066	-0.013	8.695	-0.975	-0.975	0.000	0.000	0.000	0.000
162	B	596	ARG	1	0.831	0.904	5.234	28.414	28.414	0.000	0.000	0.000	0.000
163	B	597	SER	0	-0.088	-0.049	5.323	-2.558	-2.558	0.000	0.000	0.000	0.000
164	B	598	THR	0	-0.033	-0.009	7.312	0.360	0.360	0.000	0.000	0.000	0.000
165	B	599	SER	0	-0.061	-0.038	5.877	-3.027	-3.027	0.000	0.000	0.000	0.000
166	B	600	ASP	-1	-0.874	-0.958	4.902	-30.736	-30.736	0.000	0.000	0.000	0.000
167	B	601	PRO	0	-0.034	-0.012	3.627	2.094	2.532	0.020	-0.155	-0.303	0.001
168	B	602	PHE	0	0.005	-0.015	3.469	0.723	1.250	0.021	-0.201	-0.347	0.001
169	B	603	THR	0	0.034	0.040	7.793	2.172	2.172	0.000	0.000	0.000	0.000
170	B	604	CYS	0	-0.058	0.026	10.325	-0.303	-0.303	0.000	0.000	0.000	0.000
171	B	605	PRO	0	0.067	0.027	13.035	-0.357	-0.357	0.000	0.000	0.000	0.000
172	B	606	HIS	0	0.009	-0.041	14.796	0.204	0.204	0.000	0.000	0.000	0.000
173	B	607	GLY	0	-0.011	-0.005	14.202	0.427	0.427	0.000	0.000	0.000	0.000
174	B	608	ARG	1	0.913	0.945	15.114	12.843	12.843	0.000	0.000	0.000	0.000
175	B	609	PRO	0	0.024	0.010	12.529	-0.655	-0.655	0.000	0.000	0.000	0.000
176	B	610	ILE	0	-0.027	0.012	10.047	1.016	1.016	0.000	0.000	0.000	0.000
177	B	611	ILE	0	-0.035	-0.025	7.595	0.672	0.672	0.000	0.000	0.000	0.000
178	B	612	ILE	0	-0.024	-0.003	11.548	-0.217	-0.217	0.000	0.000	0.000	0.000
179	B	613	HIS	0	-0.060	-0.052	8.849	-1.087	-1.087	0.000	0.000	0.000	0.000
180	B	614	HIS	0	0.020	0.029	11.683	-0.078	-0.078	0.000	0.000	0.000	0.000
181	B	615	SER	0	0.037	0.018	11.418	0.195	0.195	0.000	0.000	0.000	0.000
182	B	616	THR	0	0.060	0.008	12.807	0.995	0.995	0.000	0.000	0.000	0.000
183	B	617	TYR	0	0.021	0.017	14.180	1.289	1.289	0.000	0.000	0.000	0.000
184	B	618	GLU	-1	-0.877	-0.951	13.988	-17.407	-17.407	0.000	0.000	0.000	0.000
185	B	619	MET	0	-0.027	-0.016	16.602	0.953	0.953	0.000	0.000	0.000	0.000
186	B	620	GLU	-1	-0.913	-0.960	18.707	-14.081	-14.081	0.000	0.000	0.000	0.000
187	B	621	LYS	1	0.932	0.964	19.641	14.050	14.050	0.000	0.000	0.000	0.000
188	B	622	MET	0	-0.055	-0.010	18.240	0.782	0.782	0.000	0.000	0.000	0.000
189	B	623	PHE	0	-0.059	-0.024	21.907	0.665	0.665	0.000	0.000	0.000	0.000
190	B	624	LYS	1	0.891	0.944	24.665	10.638	10.638	0.000	0.000	0.000	0.000
191	B	625	ARG	1	0.951	0.991	23.682	11.005	11.005	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:435:ARG)