FMO DATABASE

FMODB ID: Q1Q1Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2064707.60957
FMO2-HF: Nuclear repulsion	1985773.476799
FMO2-HF: Total energy	-78934.13277
FMO2-MP2: Total energy	-79161.13218

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.
-107.103	-104.366	0.104	-1.075	-1.765	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 : 0.984 / q_NPA : 0.977

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	0.023	0.003	3.865	-0.017	1.143	-0.009	-0.486	-0.665	0.001
4	B	438	ILE	0	0.040	0.017	6.744	1.361	1.361	0.000	0.000	0.000	0.000
5	B	439	MET	0	-0.015	0.025	8.211	0.190	0.190	0.000	0.000	0.000	0.000
6	B	440	TYR	0	0.007	-0.003	11.010	0.857	0.857	0.000	0.000	0.000	0.000
7	B	441	PRO	0	-0.013	-0.013	14.702	0.047	0.047	0.000	0.000	0.000	0.000
8	B	442	ILE	0	-0.063	-0.025	17.125	0.305	0.305	0.000	0.000	0.000	0.000
9	B	443	GLY	0	0.001	-0.007	19.580	0.663	0.663	0.000	0.000	0.000	0.000
10	B	444	GLN	0	0.014	0.005	19.774	-0.549	-0.549	0.000	0.000	0.000	0.000
11	B	445	MET	0	-0.031	-0.011	21.817	0.392	0.392	0.000	0.000	0.000	0.000
12	B	446	HIS	0	0.027	-0.009	23.556	-0.225	-0.225	0.000	0.000	0.000	0.000
13	B	447	GLY	0	0.041	0.042	25.041	0.104	0.104	0.000	0.000	0.000	0.000
14	B	448	THR	0	-0.053	-0.016	21.549	0.013	0.013	0.000	0.000	0.000	0.000
15	B	449	TYR	0	0.000	0.001	18.396	-0.256	-0.256	0.000	0.000	0.000	0.000
16	B	450	ILE	0	0.031	0.015	15.663	0.515	0.515	0.000	0.000	0.000	0.000
17	B	451	LEU	0	-0.021	-0.003	16.787	-0.387	-0.387	0.000	0.000	0.000	0.000
18	B	452	ALA	0	0.032	0.002	13.397	0.308	0.308	0.000	0.000	0.000	0.000
19	B	453	GLN	0	0.019	0.006	13.772	-0.564	-0.564	0.000	0.000	0.000	0.000
20	B	454	ASN	0	0.018	0.002	8.668	-0.794	-0.794	0.000	0.000	0.000	0.000
21	B	455	GLU	-1	-0.911	-0.944	11.694	-20.757	-20.757	0.000	0.000	0.000	0.000
22	B	456	ASN	0	-0.001	0.006	6.397	1.211	1.211	0.000	0.000	0.000	0.000
23	B	457	GLY	0	0.010	0.014	10.565	0.331	0.331	0.000	0.000	0.000	0.000
24	B	458	LEU	0	-0.021	-0.006	13.203	-0.028	-0.028	0.000	0.000	0.000	0.000
25	B	459	TYR	0	-0.025	-0.031	8.113	-1.577	-1.577	0.000	0.000	0.000	0.000
26	B	460	ILE	0	-0.011	-0.010	12.988	0.986	0.986	0.000	0.000	0.000	0.000
27	B	461	ILE	0	0.000	-0.003	11.167	-0.509	-0.509	0.000	0.000	0.000	0.000
28	B	462	ASP	-1	-0.834	-0.912	14.480	-12.521	-12.521	0.000	0.000	0.000	0.000
29	B	463	GLN	0	-0.004	-0.022	15.604	-0.515	-0.515	0.000	0.000	0.000	0.000
30	B	464	HIS	0	-0.040	-0.013	17.451	-0.040	-0.040	0.000	0.000	0.000	0.000
31	B	465	ALA	0	0.025	-0.003	15.198	-0.218	-0.218	0.000	0.000	0.000	0.000
32	B	466	ALA	0	0.042	0.008	12.784	-0.669	-0.669	0.000	0.000	0.000	0.000
33	B	467	GLN	0	-0.009	-0.008	13.741	-0.170	-0.170	0.000	0.000	0.000	0.000
34	B	468	GLU	-1	-0.799	-0.883	16.183	-12.595	-12.595	0.000	0.000	0.000	0.000
35	B	469	ARG	1	0.840	0.911	9.277	22.286	22.286	0.000	0.000	0.000	0.000
36	B	470	ILE	0	-0.008	-0.009	12.361	-0.354	-0.354	0.000	0.000	0.000	0.000
37	B	471	LYS	1	0.775	0.889	13.616	12.590	12.590	0.000	0.000	0.000	0.000
38	B	472	TYR	0	-0.022	-0.024	12.292	0.041	0.041	0.000	0.000	0.000	0.000
39	B	473	GLU	-1	-0.754	-0.854	9.776	-22.803	-22.803	0.000	0.000	0.000	0.000
40	B	474	TYR	0	0.006	0.013	13.543	0.218	0.218	0.000	0.000	0.000	0.000
41	B	475	PHE	0	0.039	0.000	16.846	0.339	0.339	0.000	0.000	0.000	0.000
42	B	476	ARG	1	0.791	0.875	14.906	16.104	16.104	0.000	0.000	0.000	0.000
43	B	477	GLU	-1	-0.903	-0.937	16.421	-14.754	-14.754	0.000	0.000	0.000	0.000
44	B	478	LYS	1	0.795	0.888	17.988	13.397	13.397	0.000	0.000	0.000	0.000
45	B	479	VAL	0	-0.012	-0.012	20.394	0.436	0.436	0.000	0.000	0.000	0.000
46	B	480	GLY	0	-0.017	-0.012	20.944	0.089	0.089	0.000	0.000	0.000	0.000
47	B	481	GLU	-1	-0.830	-0.902	21.859	-11.706	-11.706	0.000	0.000	0.000	0.000
48	B	482	VAL	0	-0.022	-0.013	24.686	0.157	0.157	0.000	0.000	0.000	0.000
49	B	483	GLU	-1	-0.954	-0.979	28.053	-9.229	-9.229	0.000	0.000	0.000	0.000
50	B	484	PRO	0	-0.021	0.009	26.878	-0.046	-0.046	0.000	0.000	0.000	0.000
51	B	485	GLU	-1	-0.902	-0.952	28.588	-9.179	-9.179	0.000	0.000	0.000	0.000
52	B	486	VAL	0	-0.042	-0.020	30.268	-0.134	-0.134	0.000	0.000	0.000	0.000
53	B	487	GLN	0	-0.060	-0.034	33.045	-0.022	-0.022	0.000	0.000	0.000	0.000
54	B	488	GLU	-1	-0.931	-0.966	35.105	-7.099	-7.099	0.000	0.000	0.000	0.000
55	B	489	MET	0	-0.046	-0.005	35.976	-0.118	-0.118	0.000	0.000	0.000	0.000
56	B	490	ILE	0	0.000	-0.015	38.811	0.165	0.165	0.000	0.000	0.000	0.000
57	B	491	VAL	0	-0.025	-0.014	40.490	0.200	0.200	0.000	0.000	0.000	0.000
58	B	492	PRO	0	-0.009	-0.001	40.314	-0.156	-0.156	0.000	0.000	0.000	0.000
59	B	493	LEU	0	0.020	0.035	36.152	0.096	0.096	0.000	0.000	0.000	0.000
60	B	494	THR	0	-0.051	-0.046	40.687	0.150	0.150	0.000	0.000	0.000	0.000
61	B	495	PHE	0	0.008	0.019	36.642	-0.032	-0.032	0.000	0.000	0.000	0.000
62	B	496	HIS	0	-0.045	-0.040	42.051	0.120	0.120	0.000	0.000	0.000	0.000
63	B	497	TYR	0	0.048	0.039	37.618	-0.057	-0.057	0.000	0.000	0.000	0.000
64	B	498	SER	0	-0.052	-0.076	43.325	0.203	0.203	0.000	0.000	0.000	0.000
65	B	499	THR	0	0.021	-0.017	44.317	-0.094	-0.094	0.000	0.000	0.000	0.000
66	B	500	ASN	0	-0.015	-0.007	43.224	0.013	0.013	0.000	0.000	0.000	0.000
67	B	501	GLU	-1	-0.756	-0.838	39.654	-7.423	-7.423	0.000	0.000	0.000	0.000
68	B	502	ALA	0	0.038	0.026	39.935	-0.158	-0.158	0.000	0.000	0.000	0.000
69	B	503	LEU	0	-0.049	-0.023	41.437	-0.075	-0.075	0.000	0.000	0.000	0.000
70	B	504	ILE	0	0.004	0.007	36.308	-0.102	-0.102	0.000	0.000	0.000	0.000
71	B	505	ILE	0	0.017	0.018	36.779	-0.230	-0.230	0.000	0.000	0.000	0.000
72	B	506	GLU	-1	-0.804	-0.892	37.317	-7.613	-7.613	0.000	0.000	0.000	0.000
73	B	507	GLN	0	-0.074	-0.026	35.705	0.070	0.070	0.000	0.000	0.000	0.000
74	B	508	HIS	0	-0.010	-0.007	32.394	-0.374	-0.374	0.000	0.000	0.000	0.000
75	B	509	LYS	1	0.811	0.924	33.721	7.487	7.487	0.000	0.000	0.000	0.000
76	B	510	GLN	0	-0.010	0.002	33.012	-0.177	-0.177	0.000	0.000	0.000	0.000
77	B	511	GLU	-1	-0.873	-0.943	29.619	-9.898	-9.898	0.000	0.000	0.000	0.000
78	B	512	LEU	0	0.032	0.021	29.285	-0.329	-0.329	0.000	0.000	0.000	0.000
79	B	513	GLU	-1	-0.863	-0.942	30.771	-8.624	-8.624	0.000	0.000	0.000	0.000
80	B	514	SER	0	-0.084	-0.046	27.695	-0.315	-0.315	0.000	0.000	0.000	0.000
81	B	515	VAL	0	-0.017	-0.007	24.979	-0.532	-0.532	0.000	0.000	0.000	0.000
82	B	516	GLY	0	-0.014	-0.018	27.256	-0.052	-0.052	0.000	0.000	0.000	0.000
83	B	517	VAL	0	-0.017	-0.010	30.064	0.274	0.274	0.000	0.000	0.000	0.000
84	B	518	PHE	0	0.011	-0.003	31.842	0.107	0.107	0.000	0.000	0.000	0.000
85	B	519	LEU	0	0.004	0.005	35.786	0.235	0.235	0.000	0.000	0.000	0.000
86	B	520	GLU	-1	-0.787	-0.866	38.368	-7.113	-7.113	0.000	0.000	0.000	0.000
87	B	521	SER	0	-0.008	-0.008	41.811	0.125	0.125	0.000	0.000	0.000	0.000
88	B	522	PHE	0	-0.040	-0.022	44.435	0.096	0.096	0.000	0.000	0.000	0.000
89	B	523	GLY	0	0.021	0.011	47.790	0.171	0.171	0.000	0.000	0.000	0.000
90	B	524	SER	0	-0.018	-0.022	47.830	-0.130	-0.130	0.000	0.000	0.000	0.000
91	B	525	ASN	0	-0.029	0.003	45.350	0.020	0.020	0.000	0.000	0.000	0.000
92	B	526	SER	0	0.010	0.009	44.721	-0.080	-0.080	0.000	0.000	0.000	0.000
93	B	527	TYR	0	-0.052	-0.056	41.186	0.058	0.058	0.000	0.000	0.000	0.000
94	B	528	ILE	0	0.000	-0.002	42.224	0.069	0.069	0.000	0.000	0.000	0.000
95	B	529	VAL	0	0.022	0.013	35.852	-0.117	-0.117	0.000	0.000	0.000	0.000
96	B	530	ARG	1	0.866	0.907	39.304	7.007	7.007	0.000	0.000	0.000	0.000
97	B	531	CYS	0	-0.047	-0.011	36.513	-0.008	-0.008	0.000	0.000	0.000	0.000
98	B	532	HIS	1	0.875	0.906	31.354	8.863	8.863	0.000	0.000	0.000	0.000
99	B	533	PRO	0	0.049	0.037	28.101	0.139	0.139	0.000	0.000	0.000	0.000
100	B	534	ALA	0	-0.022	0.002	29.803	0.039	0.039	0.000	0.000	0.000	0.000
101	B	535	TRP	0	-0.046	-0.034	24.428	0.067	0.067	0.000	0.000	0.000	0.000
102	B	536	PHE	0	0.010	-0.006	25.342	-0.323	-0.323	0.000	0.000	0.000	0.000
103	B	537	PRO	0	-0.009	-0.012	24.599	0.150	0.150	0.000	0.000	0.000	0.000
104	B	538	LYS	1	0.952	0.986	27.196	8.755	8.755	0.000	0.000	0.000	0.000
105	B	539	GLY	0	-0.060	-0.036	30.545	-0.027	-0.027	0.000	0.000	0.000	0.000
106	B	540	GLU	-1	-0.808	-0.897	27.838	-9.852	-9.852	0.000	0.000	0.000	0.000
107	B	541	GLU	-1	-0.831	-0.903	30.815	-8.690	-8.690	0.000	0.000	0.000	0.000
108	B	542	ALA	0	0.018	0.007	31.867	-0.048	-0.048	0.000	0.000	0.000	0.000
109	B	543	GLU	-1	-0.843	-0.935	31.609	-8.534	-8.534	0.000	0.000	0.000	0.000
110	B	544	LEU	0	-0.016	0.002	25.930	-0.151	-0.151	0.000	0.000	0.000	0.000
111	B	545	ILE	0	-0.013	-0.008	29.663	-0.164	-0.164	0.000	0.000	0.000	0.000
112	B	546	GLU	-1	-0.938	-0.969	32.067	-7.944	-7.944	0.000	0.000	0.000	0.000
113	B	547	GLU	-1	-0.851	-0.912	27.052	-10.369	-10.369	0.000	0.000	0.000	0.000
114	B	548	ILE	0	0.011	-0.009	26.384	-0.170	-0.170	0.000	0.000	0.000	0.000
115	B	549	ILE	0	-0.017	-0.006	29.301	-0.050	-0.050	0.000	0.000	0.000	0.000
116	B	550	GLN	0	-0.027	-0.026	31.998	0.156	0.156	0.000	0.000	0.000	0.000
117	B	551	GLN	0	-0.015	-0.011	26.397	0.180	0.180	0.000	0.000	0.000	0.000
118	B	552	VAL	0	-0.014	-0.002	29.815	-0.124	-0.124	0.000	0.000	0.000	0.000
119	B	553	LEU	0	-0.031	-0.001	31.839	0.128	0.128	0.000	0.000	0.000	0.000
120	B	554	ASP	-1	-0.845	-0.908	32.189	-8.320	-8.320	0.000	0.000	0.000	0.000
121	B	555	SER	0	-0.039	-0.022	28.994	-0.189	-0.189	0.000	0.000	0.000	0.000
122	B	556	LYS	1	0.733	0.873	31.247	8.416	8.416	0.000	0.000	0.000	0.000
123	B	557	ASN	0	-0.082	-0.075	33.039	0.147	0.147	0.000	0.000	0.000	0.000
124	B	558	ILE	0	-0.062	-0.014	26.282	-0.293	-0.293	0.000	0.000	0.000	0.000
125	B	559	ASP	-1	-0.770	-0.878	25.363	-12.054	-12.054	0.000	0.000	0.000	0.000
126	B	560	ILE	0	0.064	0.030	25.211	-0.250	-0.250	0.000	0.000	0.000	0.000
127	B	561	LYS	1	0.843	0.919	17.162	16.052	16.052	0.000	0.000	0.000	0.000
128	B	562	LYS	1	0.793	0.876	21.902	11.174	11.174	0.000	0.000	0.000	0.000
129	B	563	LEU	0	0.049	0.025	23.022	-0.175	-0.175	0.000	0.000	0.000	0.000
130	B	564	ARG	1	0.812	0.894	21.587	12.026	12.026	0.000	0.000	0.000	0.000
131	B	565	GLU	-1	-0.827	-0.869	16.573	-16.983	-16.983	0.000	0.000	0.000	0.000
132	B	566	GLU	-1	-0.756	-0.874	19.709	-11.912	-11.912	0.000	0.000	0.000	0.000
133	B	567	ALA	0	0.068	0.034	22.180	0.102	0.102	0.000	0.000	0.000	0.000
134	B	568	ALA	0	0.014	0.017	18.157	0.086	0.086	0.000	0.000	0.000	0.000
135	B	569	ILE	0	-0.021	-0.012	17.438	-0.156	-0.156	0.000	0.000	0.000	0.000
136	B	570	MET	0	-0.027	0.019	19.535	0.156	0.156	0.000	0.000	0.000	0.000
137	B	571	MET	0	0.000	0.010	21.672	0.206	0.206	0.000	0.000	0.000	0.000
138	B	572	SER	0	-0.080	-0.045	17.498	-0.068	-0.068	0.000	0.000	0.000	0.000
139	B	573	CYS	0	-0.064	-0.024	19.586	-0.156	-0.156	0.000	0.000	0.000	0.000
140	B	574	LYS	1	0.779	0.891	21.920	10.846	10.846	0.000	0.000	0.000	0.000
141	B	575	GLY	0	0.045	0.013	23.211	-0.457	-0.457	0.000	0.000	0.000	0.000
142	B	576	SER	0	-0.020	-0.015	25.499	0.034	0.034	0.000	0.000	0.000	0.000
143	B	577	ILE	0	-0.020	-0.013	21.417	0.200	0.200	0.000	0.000	0.000	0.000
144	B	578	LYS	1	0.893	0.947	24.565	9.977	9.977	0.000	0.000	0.000	0.000
145	B	579	ALA	0	0.038	0.012	24.754	0.280	0.280	0.000	0.000	0.000	0.000
146	B	580	ASN	0	-0.044	-0.028	26.837	0.028	0.028	0.000	0.000	0.000	0.000
147	B	581	ARG	1	0.790	0.871	25.553	10.304	10.304	0.000	0.000	0.000	0.000
148	B	582	HIS	0	0.052	0.027	25.848	-0.509	-0.509	0.000	0.000	0.000	0.000
149	B	583	LEU	0	-0.006	0.016	20.046	0.173	0.173	0.000	0.000	0.000	0.000
150	B	584	ARG	1	0.805	0.876	23.915	10.661	10.661	0.000	0.000	0.000	0.000
151	B	585	ASN	0	0.028	-0.005	21.958	-0.491	-0.491	0.000	0.000	0.000	0.000
152	B	586	ASP	-1	-0.830	-0.908	20.332	-11.535	-11.535	0.000	0.000	0.000	0.000
153	B	587	GLU	-1	-0.686	-0.790	19.386	-11.143	-11.143	0.000	0.000	0.000	0.000
154	B	588	ILE	0	-0.008	-0.004	17.543	-0.554	-0.554	0.000	0.000	0.000	0.000
155	B	589	LYS	1	0.905	0.940	15.972	13.594	13.594	0.000	0.000	0.000	0.000
156	B	590	ALA	0	0.011	0.023	14.751	-0.736	-0.736	0.000	0.000	0.000	0.000
157	B	591	LEU	0	0.035	0.028	13.388	-0.761	-0.761	0.000	0.000	0.000	0.000
158	B	592	LEU	0	-0.029	-0.026	11.879	-0.815	-0.815	0.000	0.000	0.000	0.000
159	B	593	ASP	-1	-0.870	-0.927	9.666	-22.779	-22.779	0.000	0.000	0.000	0.000
160	B	594	ASP	-1	-0.864	-0.929	9.412	-17.450	-17.450	0.000	0.000	0.000	0.000
161	B	595	LEU	0	-0.024	-0.003	8.506	-0.909	-0.909	0.000	0.000	0.000	0.000
162	B	596	ARG	1	0.772	0.883	4.875	26.454	26.454	0.000	0.000	0.000	0.000
163	B	597	SER	0	-0.085	-0.047	4.959	-2.783	-2.692	-0.001	-0.001	-0.088	0.000
164	B	598	THR	0	-0.052	-0.021	7.314	-0.521	-0.521	0.000	0.000	0.000	0.000
165	B	599	SER	0	-0.054	-0.066	5.275	-2.801	-2.801	0.000	0.000	0.000	0.000
166	B	600	ASP	-1	-0.851	-0.923	4.551	-30.982	-30.895	-0.001	-0.005	-0.081	0.000
167	B	601	PRO	0	-0.024	-0.001	3.481	1.881	2.590	0.070	-0.294	-0.484	0.002
168	B	602	PHE	0	-0.013	-0.016	3.218	0.346	1.036	0.045	-0.289	-0.447	0.002
169	B	603	THR	0	0.013	-0.015	7.782	2.009	2.009	0.000	0.000	0.000	0.000
170	B	604	CYS	0	-0.042	0.011	10.277	-0.311	-0.311	0.000	0.000	0.000	0.000
171	B	605	PRO	0	0.047	0.017	12.983	-0.275	-0.275	0.000	0.000	0.000	0.000
172	B	606	HIS	0	0.028	0.006	14.812	0.562	0.562	0.000	0.000	0.000	0.000
173	B	607	GLY	0	0.005	0.006	14.298	0.470	0.470	0.000	0.000	0.000	0.000
174	B	608	ARG	1	0.866	0.924	15.304	12.976	12.976	0.000	0.000	0.000	0.000
175	B	609	PRO	0	0.012	-0.005	12.479	-0.614	-0.614	0.000	0.000	0.000	0.000
176	B	610	ILE	0	-0.037	0.009	9.889	1.034	1.034	0.000	0.000	0.000	0.000
177	B	611	ILE	0	-0.046	-0.022	7.441	0.904	0.904	0.000	0.000	0.000	0.000
178	B	612	ILE	0	-0.009	0.006	11.028	-0.527	-0.527	0.000	0.000	0.000	0.000
179	B	613	HIS	0	-0.046	-0.050	9.229	-1.361	-1.361	0.000	0.000	0.000	0.000
180	B	614	HIS	0	0.016	0.019	12.019	-0.044	-0.044	0.000	0.000	0.000	0.000
181	B	615	SER	0	0.024	-0.032	11.486	0.281	0.281	0.000	0.000	0.000	0.000
182	B	616	THR	0	0.011	-0.021	12.994	1.377	1.377	0.000	0.000	0.000	0.000
183	B	617	TYR	0	0.093	0.057	14.833	1.391	1.391	0.000	0.000	0.000	0.000
184	B	618	GLU	-1	-0.846	-0.888	13.746	-17.965	-17.965	0.000	0.000	0.000	0.000
185	B	619	MET	0	-0.010	-0.005	16.920	0.893	0.893	0.000	0.000	0.000	0.000
186	B	620	GLU	-1	-0.921	-0.963	18.947	-13.964	-13.964	0.000	0.000	0.000	0.000
187	B	621	LYS	1	0.883	0.944	19.613	14.762	14.762	0.000	0.000	0.000	0.000
188	B	622	MET	0	-0.049	-0.014	18.462	0.783	0.783	0.000	0.000	0.000	0.000
189	B	623	PHE	0	-0.029	-0.015	21.911	0.723	0.723	0.000	0.000	0.000	0.000
190	B	624	LYS	1	0.855	0.934	24.811	11.217	11.217	0.000	0.000	0.000	0.000
191	B	625	ARG	1	0.934	0.974	23.862	11.102	11.102	0.000	0.000	0.000	0.000

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