FMO DATABASE

FMODB ID: R5R58

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2060385.841543
FMO2-HF: Nuclear repulsion	1981451.991019
FMO2-HF: Total energy	-78933.850524
FMO2-MP2: Total energy	-79160.824546

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.
-106.858	-104.261	0.084	-1.05	-1.632	0.005

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 : 0.980 / q_NPA : 0.976

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	0.028	0.009	3.806	-0.184	1.198	-0.015	-0.565	-0.803	0.001
4	B	438	ILE	0	0.049	0.020	6.503	1.644	1.644	0.000	0.000	0.000	0.000
5	B	439	MET	0	-0.010	0.022	7.980	0.106	0.106	0.000	0.000	0.000	0.000
6	B	440	TYR	0	-0.025	-0.018	11.082	0.685	0.685	0.000	0.000	0.000	0.000
7	B	441	PRO	0	-0.001	-0.004	14.838	0.038	0.038	0.000	0.000	0.000	0.000
8	B	442	ILE	0	-0.068	-0.025	17.180	0.318	0.318	0.000	0.000	0.000	0.000
9	B	443	GLY	0	0.004	-0.011	19.656	0.657	0.657	0.000	0.000	0.000	0.000
10	B	444	GLN	0	0.034	0.025	20.017	-0.567	-0.567	0.000	0.000	0.000	0.000
11	B	445	MET	0	-0.035	-0.010	21.967	0.304	0.304	0.000	0.000	0.000	0.000
12	B	446	HIS	0	0.029	-0.005	23.738	-0.218	-0.218	0.000	0.000	0.000	0.000
13	B	447	GLY	0	0.038	0.040	25.078	0.150	0.150	0.000	0.000	0.000	0.000
14	B	448	THR	0	-0.083	-0.039	21.664	0.009	0.009	0.000	0.000	0.000	0.000
15	B	449	TYR	0	-0.001	-0.001	18.492	-0.255	-0.255	0.000	0.000	0.000	0.000
16	B	450	ILE	0	0.008	0.006	15.898	0.477	0.477	0.000	0.000	0.000	0.000
17	B	451	LEU	0	-0.020	-0.001	16.483	-0.522	-0.522	0.000	0.000	0.000	0.000
18	B	452	ALA	0	0.039	0.004	13.355	0.294	0.294	0.000	0.000	0.000	0.000
19	B	453	GLN	0	0.030	0.014	13.907	-0.633	-0.633	0.000	0.000	0.000	0.000
20	B	454	ASN	0	0.028	0.009	8.397	-0.312	-0.312	0.000	0.000	0.000	0.000
21	B	455	GLU	-1	-0.919	-0.946	11.438	-21.195	-21.195	0.000	0.000	0.000	0.000
22	B	456	ASN	0	-0.039	-0.018	6.691	1.259	1.259	0.000	0.000	0.000	0.000
23	B	457	GLY	0	0.021	0.018	10.595	0.227	0.227	0.000	0.000	0.000	0.000
24	B	458	LEU	0	-0.023	-0.016	13.343	0.124	0.124	0.000	0.000	0.000	0.000
25	B	459	TYR	0	-0.026	-0.038	7.736	-1.490	-1.490	0.000	0.000	0.000	0.000
26	B	460	ILE	0	-0.014	-0.007	12.789	0.915	0.915	0.000	0.000	0.000	0.000
27	B	461	ILE	0	0.015	0.004	11.367	-0.509	-0.509	0.000	0.000	0.000	0.000
28	B	462	ASP	-1	-0.820	-0.905	14.554	-12.251	-12.251	0.000	0.000	0.000	0.000
29	B	463	GLN	0	-0.010	-0.024	15.998	-0.447	-0.447	0.000	0.000	0.000	0.000
30	B	464	HIS	0	-0.045	-0.021	17.535	-0.144	-0.144	0.000	0.000	0.000	0.000
31	B	465	ALA	0	0.037	0.012	15.282	-0.117	-0.117	0.000	0.000	0.000	0.000
32	B	466	ALA	0	0.027	-0.003	13.004	-0.574	-0.574	0.000	0.000	0.000	0.000
33	B	467	GLN	0	-0.019	-0.019	13.945	-0.213	-0.213	0.000	0.000	0.000	0.000
34	B	468	GLU	-1	-0.828	-0.900	16.673	-12.496	-12.496	0.000	0.000	0.000	0.000
35	B	469	ARG	1	0.839	0.916	9.572	21.339	21.339	0.000	0.000	0.000	0.000
36	B	470	ILE	0	-0.004	-0.005	12.422	-0.470	-0.470	0.000	0.000	0.000	0.000
37	B	471	LYS	1	0.813	0.911	13.919	12.426	12.426	0.000	0.000	0.000	0.000
38	B	472	TYR	0	-0.035	-0.040	12.644	0.031	0.031	0.000	0.000	0.000	0.000
39	B	473	GLU	-1	-0.766	-0.858	10.280	-22.479	-22.479	0.000	0.000	0.000	0.000
40	B	474	TYR	0	-0.010	0.009	13.967	0.124	0.124	0.000	0.000	0.000	0.000
41	B	475	PHE	0	0.031	-0.003	17.328	0.279	0.279	0.000	0.000	0.000	0.000
42	B	476	ARG	1	0.803	0.888	15.426	15.914	15.914	0.000	0.000	0.000	0.000
43	B	477	GLU	-1	-0.895	-0.936	17.116	-14.686	-14.686	0.000	0.000	0.000	0.000
44	B	478	LYS	1	0.807	0.891	18.669	13.353	13.353	0.000	0.000	0.000	0.000
45	B	479	VAL	0	-0.004	-0.003	20.878	0.432	0.432	0.000	0.000	0.000	0.000
46	B	480	GLY	0	-0.061	-0.029	21.630	0.277	0.277	0.000	0.000	0.000	0.000
47	B	481	GLU	-1	-0.868	-0.927	22.590	-11.900	-11.900	0.000	0.000	0.000	0.000
48	B	482	VAL	0	-0.047	-0.036	25.306	0.228	0.228	0.000	0.000	0.000	0.000
49	B	483	GLU	-1	-0.962	-0.981	28.618	-9.078	-9.078	0.000	0.000	0.000	0.000
50	B	484	PRO	0	-0.022	0.014	27.444	-0.030	-0.030	0.000	0.000	0.000	0.000
51	B	485	GLU	-1	-0.921	-0.962	29.251	-9.115	-9.115	0.000	0.000	0.000	0.000
52	B	486	VAL	0	-0.029	-0.021	31.007	-0.113	-0.113	0.000	0.000	0.000	0.000
53	B	487	GLN	0	-0.056	-0.038	33.719	-0.047	-0.047	0.000	0.000	0.000	0.000
54	B	488	GLU	-1	-0.944	-0.971	35.685	-7.042	-7.042	0.000	0.000	0.000	0.000
55	B	489	MET	0	-0.053	-0.013	36.678	-0.102	-0.102	0.000	0.000	0.000	0.000
56	B	490	ILE	0	0.010	-0.003	39.333	0.157	0.157	0.000	0.000	0.000	0.000
57	B	491	VAL	0	-0.025	-0.023	40.827	0.186	0.186	0.000	0.000	0.000	0.000
58	B	492	PRO	0	-0.003	0.005	40.849	-0.136	-0.136	0.000	0.000	0.000	0.000
59	B	493	LEU	0	0.003	0.025	36.943	0.079	0.079	0.000	0.000	0.000	0.000
60	B	494	THR	0	-0.020	-0.021	41.410	0.092	0.092	0.000	0.000	0.000	0.000
61	B	495	PHE	0	0.007	0.009	37.044	-0.042	-0.042	0.000	0.000	0.000	0.000
62	B	496	HIS	0	-0.054	-0.040	42.327	0.121	0.121	0.000	0.000	0.000	0.000
63	B	497	TYR	0	0.062	0.031	37.671	-0.077	-0.077	0.000	0.000	0.000	0.000
64	B	498	SER	0	-0.049	-0.068	43.494	0.196	0.196	0.000	0.000	0.000	0.000
65	B	499	THR	0	0.023	-0.020	44.686	-0.085	-0.085	0.000	0.000	0.000	0.000
66	B	500	ASN	0	-0.008	-0.014	43.593	-0.001	-0.001	0.000	0.000	0.000	0.000
67	B	501	GLU	-1	-0.781	-0.849	39.995	-7.378	-7.378	0.000	0.000	0.000	0.000
68	B	502	ALA	0	0.042	0.021	40.336	-0.168	-0.168	0.000	0.000	0.000	0.000
69	B	503	LEU	0	-0.043	-0.010	41.946	-0.068	-0.068	0.000	0.000	0.000	0.000
70	B	504	ILE	0	0.004	0.007	36.484	-0.099	-0.099	0.000	0.000	0.000	0.000
71	B	505	ILE	0	0.018	0.016	37.243	-0.214	-0.214	0.000	0.000	0.000	0.000
72	B	506	GLU	-1	-0.827	-0.903	37.807	-7.489	-7.489	0.000	0.000	0.000	0.000
73	B	507	GLN	0	-0.069	-0.026	35.815	0.071	0.071	0.000	0.000	0.000	0.000
74	B	508	HIS	0	-0.018	-0.008	32.460	-0.361	-0.361	0.000	0.000	0.000	0.000
75	B	509	LYS	1	0.859	0.944	34.240	7.455	7.455	0.000	0.000	0.000	0.000
76	B	510	GLN	0	-0.010	-0.001	33.413	-0.170	-0.170	0.000	0.000	0.000	0.000
77	B	511	GLU	-1	-0.867	-0.946	29.926	-9.800	-9.800	0.000	0.000	0.000	0.000
78	B	512	LEU	0	0.003	0.010	29.775	-0.320	-0.320	0.000	0.000	0.000	0.000
79	B	513	GLU	-1	-0.887	-0.945	31.176	-8.578	-8.578	0.000	0.000	0.000	0.000
80	B	514	SER	0	-0.100	-0.057	27.992	-0.316	-0.316	0.000	0.000	0.000	0.000
81	B	515	VAL	0	-0.040	-0.024	25.373	-0.472	-0.472	0.000	0.000	0.000	0.000
82	B	516	GLY	0	-0.016	-0.011	27.560	-0.052	-0.052	0.000	0.000	0.000	0.000
83	B	517	VAL	0	-0.025	-0.017	30.171	0.254	0.254	0.000	0.000	0.000	0.000
84	B	518	PHE	0	0.012	-0.002	32.052	0.055	0.055	0.000	0.000	0.000	0.000
85	B	519	LEU	0	-0.005	0.006	36.169	0.214	0.214	0.000	0.000	0.000	0.000
86	B	520	GLU	-1	-0.799	-0.860	38.840	-7.085	-7.085	0.000	0.000	0.000	0.000
87	B	521	SER	0	-0.021	-0.013	42.428	0.132	0.132	0.000	0.000	0.000	0.000
88	B	522	PHE	0	-0.026	-0.017	45.078	0.114	0.114	0.000	0.000	0.000	0.000
89	B	523	GLY	0	0.024	0.018	48.318	0.072	0.072	0.000	0.000	0.000	0.000
90	B	524	SER	0	-0.008	-0.030	48.381	-0.092	-0.092	0.000	0.000	0.000	0.000
91	B	525	ASN	0	-0.035	-0.006	45.805	0.037	0.037	0.000	0.000	0.000	0.000
92	B	526	SER	0	0.017	0.031	45.219	-0.074	-0.074	0.000	0.000	0.000	0.000
93	B	527	TYR	0	-0.052	-0.051	41.510	0.024	0.024	0.000	0.000	0.000	0.000
94	B	528	ILE	0	0.012	0.004	42.562	0.046	0.046	0.000	0.000	0.000	0.000
95	B	529	VAL	0	0.020	0.016	36.330	-0.087	-0.087	0.000	0.000	0.000	0.000
96	B	530	ARG	1	0.847	0.873	39.763	7.003	7.003	0.000	0.000	0.000	0.000
97	B	531	CYS	0	-0.036	-0.009	37.083	0.009	0.009	0.000	0.000	0.000	0.000
98	B	532	HIS	1	0.871	0.914	32.130	8.749	8.749	0.000	0.000	0.000	0.000
99	B	533	PRO	0	0.054	0.039	28.636	0.144	0.144	0.000	0.000	0.000	0.000
100	B	534	ALA	0	-0.003	0.017	30.235	0.056	0.056	0.000	0.000	0.000	0.000
101	B	535	TRP	0	-0.025	-0.021	25.175	0.022	0.022	0.000	0.000	0.000	0.000
102	B	536	PHE	0	-0.004	-0.005	25.971	-0.323	-0.323	0.000	0.000	0.000	0.000
103	B	537	PRO	0	0.013	0.007	25.056	0.125	0.125	0.000	0.000	0.000	0.000
104	B	538	LYS	1	0.971	0.971	27.593	8.690	8.690	0.000	0.000	0.000	0.000
105	B	539	GLY	0	-0.065	-0.030	30.919	-0.022	-0.022	0.000	0.000	0.000	0.000
106	B	540	GLU	-1	-0.805	-0.891	28.520	-9.687	-9.687	0.000	0.000	0.000	0.000
107	B	541	GLU	-1	-0.844	-0.919	31.145	-8.674	-8.674	0.000	0.000	0.000	0.000
108	B	542	ALA	0	0.003	-0.006	32.438	-0.043	-0.043	0.000	0.000	0.000	0.000
109	B	543	GLU	-1	-0.845	-0.935	31.902	-8.449	-8.449	0.000	0.000	0.000	0.000
110	B	544	LEU	0	-0.011	0.004	26.345	-0.153	-0.153	0.000	0.000	0.000	0.000
111	B	545	ILE	0	-0.017	-0.011	30.172	-0.136	-0.136	0.000	0.000	0.000	0.000
112	B	546	GLU	-1	-0.947	-0.965	32.419	-7.880	-7.880	0.000	0.000	0.000	0.000
113	B	547	GLU	-1	-0.819	-0.902	27.348	-10.193	-10.193	0.000	0.000	0.000	0.000
114	B	548	ILE	0	-0.007	-0.019	27.158	-0.166	-0.166	0.000	0.000	0.000	0.000
115	B	549	ILE	0	-0.015	-0.010	29.837	-0.057	-0.057	0.000	0.000	0.000	0.000
116	B	550	GLN	0	-0.026	-0.014	32.505	0.203	0.203	0.000	0.000	0.000	0.000
117	B	551	GLN	0	0.030	0.021	26.888	-0.042	-0.042	0.000	0.000	0.000	0.000
118	B	552	VAL	0	-0.010	0.002	30.266	-0.080	-0.080	0.000	0.000	0.000	0.000
119	B	553	LEU	0	-0.048	-0.008	32.116	0.127	0.127	0.000	0.000	0.000	0.000
120	B	554	ASP	-1	-0.888	-0.943	31.793	-8.534	-8.534	0.000	0.000	0.000	0.000
121	B	555	SER	0	-0.072	-0.042	29.648	-0.140	-0.140	0.000	0.000	0.000	0.000
122	B	556	LYS	1	0.811	0.926	31.802	8.285	8.285	0.000	0.000	0.000	0.000
123	B	557	ASN	0	-0.076	-0.073	33.138	0.084	0.084	0.000	0.000	0.000	0.000
124	B	558	ILE	0	-0.041	-0.001	26.208	-0.268	-0.268	0.000	0.000	0.000	0.000
125	B	559	ASP	-1	-0.781	-0.893	25.650	-11.882	-11.882	0.000	0.000	0.000	0.000
126	B	560	ILE	0	0.060	0.021	25.344	-0.307	-0.307	0.000	0.000	0.000	0.000
127	B	561	LYS	1	0.862	0.948	17.392	15.754	15.754	0.000	0.000	0.000	0.000
128	B	562	LYS	1	0.796	0.863	21.913	11.222	11.222	0.000	0.000	0.000	0.000
129	B	563	LEU	0	0.052	0.029	23.125	-0.147	-0.147	0.000	0.000	0.000	0.000
130	B	564	ARG	1	0.914	0.957	21.763	12.035	12.035	0.000	0.000	0.000	0.000
131	B	565	GLU	-1	-0.830	-0.878	16.703	-16.689	-16.689	0.000	0.000	0.000	0.000
132	B	566	GLU	-1	-0.767	-0.878	20.079	-12.050	-12.050	0.000	0.000	0.000	0.000
133	B	567	ALA	0	0.040	0.019	22.481	0.113	0.113	0.000	0.000	0.000	0.000
134	B	568	ALA	0	0.018	0.010	18.904	0.120	0.120	0.000	0.000	0.000	0.000
135	B	569	ILE	0	-0.013	-0.012	17.687	-0.157	-0.157	0.000	0.000	0.000	0.000
136	B	570	MET	0	-0.016	0.027	19.911	0.165	0.165	0.000	0.000	0.000	0.000
137	B	571	MET	0	-0.016	0.003	22.108	0.141	0.141	0.000	0.000	0.000	0.000
138	B	572	SER	0	-0.065	-0.032	18.116	-0.050	-0.050	0.000	0.000	0.000	0.000
139	B	573	CYS	0	-0.063	-0.016	20.235	-0.216	-0.216	0.000	0.000	0.000	0.000
140	B	574	LYS	1	0.792	0.911	22.241	10.669	10.669	0.000	0.000	0.000	0.000
141	B	575	GLY	0	0.023	0.005	23.893	-0.466	-0.466	0.000	0.000	0.000	0.000
142	B	576	SER	0	-0.032	-0.028	26.189	0.196	0.196	0.000	0.000	0.000	0.000
143	B	577	ILE	0	0.003	0.003	21.817	0.205	0.205	0.000	0.000	0.000	0.000
144	B	578	LYS	1	0.909	0.955	25.035	9.734	9.734	0.000	0.000	0.000	0.000
145	B	579	ALA	0	0.043	0.015	24.996	0.264	0.264	0.000	0.000	0.000	0.000
146	B	580	ASN	0	-0.037	-0.026	27.152	0.034	0.034	0.000	0.000	0.000	0.000
147	B	581	ARG	1	0.783	0.866	25.752	10.246	10.246	0.000	0.000	0.000	0.000
148	B	582	HIS	0	0.033	0.016	26.066	-0.467	-0.467	0.000	0.000	0.000	0.000
149	B	583	LEU	0	-0.001	0.010	20.135	0.190	0.190	0.000	0.000	0.000	0.000
150	B	584	ARG	1	0.829	0.888	23.896	10.522	10.522	0.000	0.000	0.000	0.000
151	B	585	ASN	0	0.041	-0.002	22.039	-0.512	-0.512	0.000	0.000	0.000	0.000
152	B	586	ASP	-1	-0.844	-0.917	20.521	-11.493	-11.493	0.000	0.000	0.000	0.000
153	B	587	GLU	-1	-0.697	-0.797	19.730	-11.104	-11.104	0.000	0.000	0.000	0.000
154	B	588	ILE	0	0.005	0.004	17.490	-0.533	-0.533	0.000	0.000	0.000	0.000
155	B	589	LYS	1	0.906	0.948	15.946	13.321	13.321	0.000	0.000	0.000	0.000
156	B	590	ALA	0	0.033	0.027	14.760	-0.799	-0.799	0.000	0.000	0.000	0.000
157	B	591	LEU	0	0.040	0.037	13.452	-0.607	-0.607	0.000	0.000	0.000	0.000
158	B	592	LEU	0	-0.046	-0.031	11.760	-0.831	-0.831	0.000	0.000	0.000	0.000
159	B	593	ASP	-1	-0.923	-0.970	10.031	-22.026	-22.026	0.000	0.000	0.000	0.000
160	B	594	ASP	-1	-0.853	-0.920	9.901	-17.393	-17.393	0.000	0.000	0.000	0.000
161	B	595	LEU	0	-0.048	-0.015	8.734	-0.961	-0.961	0.000	0.000	0.000	0.000
162	B	596	ARG	1	0.840	0.926	5.123	26.124	26.124	0.000	0.000	0.000	0.000
163	B	597	SER	0	-0.099	-0.045	5.307	-2.683	-2.683	0.000	0.000	0.000	0.000
164	B	598	THR	0	-0.039	-0.019	7.291	0.372	0.372	0.000	0.000	0.000	0.000
165	B	599	SER	0	-0.063	-0.067	5.915	-2.846	-2.846	0.000	0.000	0.000	0.000
166	B	600	ASP	-1	-0.855	-0.932	4.921	-30.276	-30.276	0.000	0.000	0.000	0.000
167	B	601	PRO	0	-0.026	-0.009	3.650	2.081	2.477	0.015	-0.134	-0.277	0.001
168	B	602	PHE	0	0.001	-0.014	3.170	0.307	1.126	0.084	-0.351	-0.552	0.003
169	B	603	THR	0	0.014	0.012	7.804	2.078	2.078	0.000	0.000	0.000	0.000
170	B	604	CYS	0	-0.060	0.005	10.347	-0.252	-0.252	0.000	0.000	0.000	0.000
171	B	605	PRO	0	0.065	0.034	13.063	-0.299	-0.299	0.000	0.000	0.000	0.000
172	B	606	HIS	0	0.015	-0.028	14.822	0.347	0.347	0.000	0.000	0.000	0.000
173	B	607	GLY	0	-0.008	-0.001	14.212	0.446	0.446	0.000	0.000	0.000	0.000
174	B	608	ARG	1	0.881	0.932	15.127	12.902	12.902	0.000	0.000	0.000	0.000
175	B	609	PRO	0	0.025	0.008	12.518	-0.669	-0.669	0.000	0.000	0.000	0.000
176	B	610	ILE	0	-0.042	0.003	9.881	1.052	1.052	0.000	0.000	0.000	0.000
177	B	611	ILE	0	-0.044	-0.034	7.662	0.687	0.687	0.000	0.000	0.000	0.000
178	B	612	ILE	0	-0.026	-0.002	11.518	-0.230	-0.230	0.000	0.000	0.000	0.000
179	B	613	HIS	0	-0.047	-0.046	8.554	-1.239	-1.239	0.000	0.000	0.000	0.000
180	B	614	HIS	0	0.015	0.020	11.646	-0.167	-0.167	0.000	0.000	0.000	0.000
181	B	615	SER	0	0.018	-0.030	11.340	0.238	0.238	0.000	0.000	0.000	0.000
182	B	616	THR	0	0.050	0.003	12.896	1.157	1.157	0.000	0.000	0.000	0.000
183	B	617	TYR	0	0.066	0.043	14.263	1.425	1.425	0.000	0.000	0.000	0.000
184	B	618	GLU	-1	-0.835	-0.892	13.504	-17.823	-17.823	0.000	0.000	0.000	0.000
185	B	619	MET	0	-0.020	-0.014	16.842	0.947	0.947	0.000	0.000	0.000	0.000
186	B	620	GLU	-1	-0.923	-0.963	18.791	-14.061	-14.061	0.000	0.000	0.000	0.000
187	B	621	LYS	1	0.892	0.949	19.470	14.567	14.567	0.000	0.000	0.000	0.000
188	B	622	MET	0	-0.042	-0.006	18.107	0.799	0.799	0.000	0.000	0.000	0.000
189	B	623	PHE	0	-0.049	-0.024	21.843	0.683	0.683	0.000	0.000	0.000	0.000
190	B	624	LYS	1	0.871	0.935	24.724	11.027	11.027	0.000	0.000	0.000	0.000
191	B	625	ARG	1	0.942	0.989	23.788	10.995	10.995	0.000	0.000	0.000	0.000

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