FMO DATABASE

FMODB ID: J3JL9

Calculation Name: 3NCV-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3NCV

Chain ID: A

ChEMBL ID:

UniProt ID: Q5F8M6

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	192
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1929677.979115
FMO2-HF: Nuclear repulsion	1855047.759459
FMO2-HF: Total energy	-74630.219656
FMO2-MP2: Total energy	-74843.670583

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:463:GLU)

Summations of interaction energy for fragment #1(A:463:GLU)

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.
58.965	60.257	-0.006	-0.608	-0.678	0.003

Interaction energy analysis for fragmet #1(A:463:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.950 / q_NPA : -0.989

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	465	PRO	0	-0.013	0.012	3.859	-2.770	-1.558	-0.005	-0.604	-0.603	0.003
4	A	466	PRO	0	0.015	0.004	6.803	-0.734	-0.734	0.000	0.000	0.000	0.000
5	A	467	LEU	0	-0.045	-0.031	9.335	-1.387	-1.387	0.000	0.000	0.000	0.000
6	A	468	GLY	0	-0.001	0.006	8.643	-1.145	-1.145	0.000	0.000	0.000	0.000
7	A	469	PHE	0	-0.001	-0.013	5.954	-0.768	-0.768	0.000	0.000	0.000	0.000
8	A	470	ALA	0	-0.015	-0.014	11.011	-0.909	-0.909	0.000	0.000	0.000	0.000
9	A	471	ILE	0	-0.026	-0.017	13.826	0.296	0.296	0.000	0.000	0.000	0.000
10	A	472	ALA	0	-0.006	-0.008	16.428	-0.736	-0.736	0.000	0.000	0.000	0.000
11	A	473	GLN	0	0.031	0.014	20.119	0.323	0.323	0.000	0.000	0.000	0.000
12	A	474	LEU	0	0.008	0.008	22.923	-0.421	-0.421	0.000	0.000	0.000	0.000
13	A	475	LEU	0	0.019	-0.018	24.904	-0.141	-0.141	0.000	0.000	0.000	0.000
14	A	476	GLY	0	-0.028	-0.004	27.344	-0.342	-0.342	0.000	0.000	0.000	0.000
15	A	477	ILE	0	-0.017	-0.009	27.541	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	478	TYR	0	0.013	0.004	22.816	0.004	0.004	0.000	0.000	0.000	0.000
17	A	479	ILE	0	0.018	0.013	17.637	-0.130	-0.130	0.000	0.000	0.000	0.000
18	A	480	LEU	0	-0.021	-0.002	18.394	0.007	0.007	0.000	0.000	0.000	0.000
19	A	481	ALA	0	0.038	0.006	13.244	0.213	0.213	0.000	0.000	0.000	0.000
20	A	482	GLN	0	-0.017	0.002	10.691	-1.826	-1.826	0.000	0.000	0.000	0.000
21	A	483	ALA	0	0.037	0.017	8.260	1.707	1.707	0.000	0.000	0.000	0.000
22	A	484	GLU	-1	-0.891	-0.945	4.891	37.097	37.177	-0.001	-0.004	-0.075	0.000
23	A	485	ASP	-1	-0.928	-0.953	7.531	21.124	21.124	0.000	0.000	0.000	0.000
24	A	486	SER	0	-0.071	-0.051	10.807	-2.224	-2.224	0.000	0.000	0.000	0.000
25	A	487	LEU	0	0.013	0.027	12.479	0.947	0.947	0.000	0.000	0.000	0.000
26	A	488	LEU	0	-0.004	-0.010	12.555	-0.584	-0.584	0.000	0.000	0.000	0.000
27	A	489	LEU	0	-0.010	-0.010	16.360	-0.263	-0.263	0.000	0.000	0.000	0.000
28	A	490	ILE	0	0.032	0.005	15.998	-0.316	-0.316	0.000	0.000	0.000	0.000
29	A	491	ASP	-1	-0.821	-0.900	20.349	10.774	10.774	0.000	0.000	0.000	0.000
30	A	492	MET	0	-0.014	-0.006	23.012	0.210	0.210	0.000	0.000	0.000	0.000
31	A	493	HIS	0	-0.013	-0.004	24.015	-0.118	-0.118	0.000	0.000	0.000	0.000
32	A	494	ALA	0	0.026	0.014	25.634	-0.083	-0.083	0.000	0.000	0.000	0.000
33	A	495	ALA	0	0.012	-0.008	21.314	0.041	0.041	0.000	0.000	0.000	0.000
34	A	496	ALA	0	-0.026	-0.008	23.254	0.125	0.125	0.000	0.000	0.000	0.000
35	A	497	GLU	-1	-0.855	-0.909	25.012	9.740	9.740	0.000	0.000	0.000	0.000
36	A	498	ARG	1	0.808	0.896	23.186	-11.295	-11.295	0.000	0.000	0.000	0.000
37	A	499	VAL	0	0.006	-0.009	20.641	-0.017	-0.017	0.000	0.000	0.000	0.000
38	A	500	ASN	0	-0.021	-0.019	23.408	0.279	0.279	0.000	0.000	0.000	0.000
39	A	501	TYR	0	0.014	0.008	26.617	-0.266	-0.266	0.000	0.000	0.000	0.000
40	A	502	GLU	-1	-0.765	-0.847	23.837	10.930	10.930	0.000	0.000	0.000	0.000
41	A	503	LYS	1	0.800	0.909	22.003	-13.028	-13.028	0.000	0.000	0.000	0.000
42	A	504	MET	0	-0.002	0.004	25.600	-0.215	-0.215	0.000	0.000	0.000	0.000
43	A	505	LYS	1	0.849	0.918	28.828	-9.114	-9.114	0.000	0.000	0.000	0.000
44	A	506	ARG	1	0.812	0.909	20.374	-13.064	-13.064	0.000	0.000	0.000	0.000
45	A	507	GLN	0	0.078	0.031	27.893	-0.220	-0.220	0.000	0.000	0.000	0.000
46	A	508	ARG	1	0.862	0.910	29.374	-8.330	-8.330	0.000	0.000	0.000	0.000
47	A	509	GLN	0	-0.076	-0.037	30.879	-0.265	-0.265	0.000	0.000	0.000	0.000
48	A	510	GLU	-1	-0.960	-0.975	26.725	10.979	10.979	0.000	0.000	0.000	0.000
49	A	511	ASN	0	-0.061	-0.034	29.805	-0.176	-0.176	0.000	0.000	0.000	0.000
50	A	512	GLY	0	-0.016	0.006	33.685	-0.232	-0.232	0.000	0.000	0.000	0.000
51	A	513	ASN	0	-0.075	-0.048	35.060	-0.154	-0.154	0.000	0.000	0.000	0.000
52	A	514	LEU	0	-0.036	-0.020	31.504	0.351	0.351	0.000	0.000	0.000	0.000
53	A	515	GLN	0	0.042	0.028	31.442	-0.378	-0.378	0.000	0.000	0.000	0.000
54	A	516	SER	0	-0.001	0.000	33.066	0.255	0.255	0.000	0.000	0.000	0.000
55	A	517	GLN	0	-0.035	-0.026	30.015	0.145	0.145	0.000	0.000	0.000	0.000
56	A	518	HIS	0	-0.034	-0.037	34.822	-0.156	-0.156	0.000	0.000	0.000	0.000
57	A	519	LEU	0	-0.043	-0.014	36.706	0.204	0.204	0.000	0.000	0.000	0.000
58	A	520	LEU	0	-0.025	-0.026	36.150	-0.192	-0.192	0.000	0.000	0.000	0.000
59	A	521	ILE	0	-0.031	-0.012	39.623	-0.207	-0.207	0.000	0.000	0.000	0.000
60	A	522	PRO	0	0.002	0.002	41.291	0.108	0.108	0.000	0.000	0.000	0.000
61	A	523	VAL	0	-0.005	0.008	39.759	-0.110	-0.110	0.000	0.000	0.000	0.000
62	A	524	THR	0	0.001	-0.002	43.062	-0.047	-0.047	0.000	0.000	0.000	0.000
63	A	525	PHE	0	-0.079	-0.047	44.824	0.091	0.091	0.000	0.000	0.000	0.000
64	A	526	ALA	0	0.029	0.027	47.610	-0.080	-0.080	0.000	0.000	0.000	0.000
65	A	527	ALA	0	0.004	0.011	49.380	0.142	0.142	0.000	0.000	0.000	0.000
66	A	528	SER	0	-0.016	-0.044	50.598	-0.182	-0.182	0.000	0.000	0.000	0.000
67	A	529	HIS	0	-0.017	-0.020	52.805	0.003	0.003	0.000	0.000	0.000	0.000
68	A	530	GLU	-1	-0.849	-0.935	51.698	5.736	5.736	0.000	0.000	0.000	0.000
69	A	531	GLU	-1	-0.782	-0.858	47.489	6.625	6.625	0.000	0.000	0.000	0.000
70	A	532	CYS	0	-0.025	-0.015	49.805	0.068	0.068	0.000	0.000	0.000	0.000
71	A	533	ALA	0	-0.021	-0.003	52.330	0.015	0.015	0.000	0.000	0.000	0.000
72	A	534	ALA	0	0.059	0.026	47.904	0.013	0.013	0.000	0.000	0.000	0.000
73	A	535	LEU	0	-0.057	-0.031	47.512	0.146	0.146	0.000	0.000	0.000	0.000
74	A	536	ALA	0	-0.081	-0.050	49.156	0.027	0.027	0.000	0.000	0.000	0.000
75	A	537	ASP	-1	-0.933	-0.954	51.644	5.787	5.787	0.000	0.000	0.000	0.000
76	A	538	HIS	-1	-0.848	-0.926	46.616	6.434	6.434	0.000	0.000	0.000	0.000
77	A	539	ALA	0	0.012	0.006	46.004	0.204	0.204	0.000	0.000	0.000	0.000
78	A	540	GLU	-1	-0.849	-0.914	45.031	6.791	6.791	0.000	0.000	0.000	0.000
79	A	541	THR	0	-0.027	-0.036	42.706	0.249	0.249	0.000	0.000	0.000	0.000
80	A	542	LEU	0	-0.052	-0.023	41.428	0.251	0.251	0.000	0.000	0.000	0.000
81	A	543	ALA	0	0.027	0.023	40.235	0.239	0.239	0.000	0.000	0.000	0.000
82	A	544	GLY	0	0.036	0.019	39.101	0.231	0.231	0.000	0.000	0.000	0.000
83	A	545	PHE	0	-0.053	-0.039	36.345	0.247	0.247	0.000	0.000	0.000	0.000
84	A	546	GLY	0	0.040	0.017	35.588	0.215	0.215	0.000	0.000	0.000	0.000
85	A	547	LEU	0	-0.042	-0.028	36.660	0.116	0.116	0.000	0.000	0.000	0.000
86	A	548	GLU	-1	-0.805	-0.877	39.290	7.482	7.482	0.000	0.000	0.000	0.000
87	A	549	LEU	0	0.047	0.015	42.197	0.071	0.071	0.000	0.000	0.000	0.000
88	A	550	SER	0	-0.019	-0.017	45.208	-0.034	-0.034	0.000	0.000	0.000	0.000
89	A	551	ASP	-1	-0.776	-0.901	48.661	5.973	5.973	0.000	0.000	0.000	0.000
90	A	552	MET	0	-0.074	-0.040	50.145	0.025	0.025	0.000	0.000	0.000	0.000
91	A	553	GLY	0	0.039	0.046	53.517	-0.107	-0.107	0.000	0.000	0.000	0.000
92	A	554	GLY	0	-0.029	-0.030	55.256	0.063	0.063	0.000	0.000	0.000	0.000
93	A	555	ASN	0	-0.053	-0.035	54.422	-0.057	-0.057	0.000	0.000	0.000	0.000
94	A	556	THR	0	-0.055	-0.025	51.084	0.101	0.101	0.000	0.000	0.000	0.000
95	A	557	LEU	0	0.059	0.051	47.944	0.016	0.016	0.000	0.000	0.000	0.000
96	A	558	ALA	0	-0.006	-0.014	46.131	0.052	0.052	0.000	0.000	0.000	0.000
97	A	559	VAL	0	-0.001	0.003	39.758	-0.030	-0.030	0.000	0.000	0.000	0.000
98	A	560	ARG	1	0.821	0.894	42.093	-7.025	-7.025	0.000	0.000	0.000	0.000
99	A	561	ALA	0	0.001	0.005	37.982	0.158	0.158	0.000	0.000	0.000	0.000
100	A	562	ALA	0	0.031	0.018	35.298	-0.154	-0.154	0.000	0.000	0.000	0.000
101	A	563	PRO	0	0.036	0.018	32.090	0.150	0.150	0.000	0.000	0.000	0.000
102	A	564	VAL	0	-0.013	-0.009	27.696	0.213	0.213	0.000	0.000	0.000	0.000
103	A	565	MET	0	-0.064	-0.009	26.567	0.238	0.238	0.000	0.000	0.000	0.000
104	A	566	LEU	0	0.026	0.023	27.130	0.297	0.297	0.000	0.000	0.000	0.000
105	A	567	GLY	0	0.002	0.005	28.164	-0.006	-0.006	0.000	0.000	0.000	0.000
106	A	568	LYN	0	-0.013	-0.005	28.799	-0.082	-0.082	0.000	0.000	0.000	0.000
107	A	569	SER	0	-0.010	-0.031	31.890	-0.160	-0.160	0.000	0.000	0.000	0.000
108	A	570	ASP	-1	-0.873	-0.929	33.208	7.812	7.812	0.000	0.000	0.000	0.000
109	A	571	VAL	0	0.055	0.011	35.790	0.008	0.008	0.000	0.000	0.000	0.000
110	A	572	VAL	0	-0.021	-0.001	37.789	-0.128	-0.128	0.000	0.000	0.000	0.000
111	A	573	SER	0	-0.047	-0.024	37.622	-0.166	-0.166	0.000	0.000	0.000	0.000
112	A	574	LEU	0	0.009	0.016	34.540	-0.072	-0.072	0.000	0.000	0.000	0.000
113	A	575	ALA	0	0.009	-0.002	38.074	-0.077	-0.077	0.000	0.000	0.000	0.000
114	A	576	ARG	1	0.833	0.913	41.198	-7.043	-7.043	0.000	0.000	0.000	0.000
115	A	577	ASP	-1	-0.836	-0.900	38.969	7.752	7.752	0.000	0.000	0.000	0.000
116	A	578	VAL	0	-0.022	-0.020	38.510	-0.086	-0.086	0.000	0.000	0.000	0.000
117	A	579	LEU	0	-0.022	-0.006	41.390	-0.113	-0.113	0.000	0.000	0.000	0.000
118	A	580	GLY	0	0.033	0.012	44.723	-0.163	-0.163	0.000	0.000	0.000	0.000
119	A	581	GLU	-1	-0.845	-0.892	40.584	7.361	7.361	0.000	0.000	0.000	0.000
120	A	582	LEU	0	-0.038	-0.022	43.345	-0.049	-0.049	0.000	0.000	0.000	0.000
121	A	583	ALA	0	0.036	0.014	45.901	-0.133	-0.133	0.000	0.000	0.000	0.000
122	A	584	GLN	0	-0.133	-0.056	44.505	-0.157	-0.157	0.000	0.000	0.000	0.000
123	A	585	VAL	0	-0.079	-0.028	46.133	-0.056	-0.056	0.000	0.000	0.000	0.000
124	A	586	GLY	0	0.101	0.042	49.406	-0.053	-0.053	0.000	0.000	0.000	0.000
125	A	587	SER	0	-0.069	-0.040	51.693	0.000	0.000	0.000	0.000	0.000	0.000
126	A	588	SER	0	-0.063	-0.025	47.611	0.020	0.020	0.000	0.000	0.000	0.000
127	A	589	GLN	0	0.008	0.014	47.942	0.176	0.176	0.000	0.000	0.000	0.000
128	A	590	THR	0	0.014	0.000	46.697	0.118	0.118	0.000	0.000	0.000	0.000
129	A	591	ILE	0	0.049	0.030	42.043	0.195	0.195	0.000	0.000	0.000	0.000
130	A	592	ALA	0	-0.014	-0.002	42.520	0.106	0.106	0.000	0.000	0.000	0.000
131	A	593	SER	0	-0.034	-0.045	41.589	0.174	0.174	0.000	0.000	0.000	0.000
132	A	594	HIS	0	0.063	0.047	41.861	0.129	0.129	0.000	0.000	0.000	0.000
133	A	595	GLU	-1	-0.765	-0.859	35.950	8.565	8.565	0.000	0.000	0.000	0.000
134	A	596	ASN	0	0.003	-0.002	34.955	0.227	0.227	0.000	0.000	0.000	0.000
135	A	597	ARG	1	0.803	0.889	35.533	-7.001	-7.001	0.000	0.000	0.000	0.000
136	A	598	ILE	0	0.085	0.047	37.371	0.140	0.140	0.000	0.000	0.000	0.000
137	A	599	LEU	0	-0.001	-0.007	32.608	0.191	0.191	0.000	0.000	0.000	0.000
138	A	600	ALA	0	-0.029	-0.017	32.782	0.296	0.296	0.000	0.000	0.000	0.000
139	A	601	THR	0	0.010	0.002	33.581	0.279	0.279	0.000	0.000	0.000	0.000
140	A	602	MET	0	-0.015	-0.007	33.882	0.074	0.074	0.000	0.000	0.000	0.000
141	A	603	SER	0	-0.107	-0.058	29.434	0.303	0.303	0.000	0.000	0.000	0.000
142	A	604	CYS	0	-0.033	-0.019	30.017	0.348	0.348	0.000	0.000	0.000	0.000
143	A	605	HIS	0	-0.060	-0.020	32.254	0.162	0.162	0.000	0.000	0.000	0.000
144	A	606	GLY	0	0.058	0.021	28.186	0.115	0.115	0.000	0.000	0.000	0.000
145	A	607	SER	0	-0.008	-0.009	25.314	-0.216	-0.216	0.000	0.000	0.000	0.000
146	A	608	ILE	0	-0.032	-0.031	22.938	-0.247	-0.247	0.000	0.000	0.000	0.000
147	A	609	ARG	1	0.933	0.988	26.574	-9.639	-9.639	0.000	0.000	0.000	0.000
148	A	610	ALA	0	0.075	0.029	29.631	-0.082	-0.082	0.000	0.000	0.000	0.000
149	A	611	GLY	0	-0.023	-0.007	31.086	-0.184	-0.184	0.000	0.000	0.000	0.000
150	A	612	ARG	1	0.887	0.956	28.828	-9.449	-9.449	0.000	0.000	0.000	0.000
151	A	613	ARG	1	0.891	0.941	27.200	-10.011	-10.011	0.000	0.000	0.000	0.000
152	A	614	LEU	0	0.028	0.029	22.924	-0.148	-0.148	0.000	0.000	0.000	0.000
153	A	615	THR	0	-0.008	-0.035	21.848	0.405	0.405	0.000	0.000	0.000	0.000
154	A	616	LEU	0	0.057	0.011	16.851	0.204	0.204	0.000	0.000	0.000	0.000
155	A	617	PRO	0	0.019	0.007	16.857	0.792	0.792	0.000	0.000	0.000	0.000
156	A	618	GLU	-1	-0.798	-0.861	17.686	13.290	13.290	0.000	0.000	0.000	0.000
157	A	619	MET	0	-0.057	-0.014	18.075	0.194	0.194	0.000	0.000	0.000	0.000
158	A	620	ASN	0	0.010	-0.014	12.770	1.545	1.545	0.000	0.000	0.000	0.000
159	A	621	ALA	0	0.003	0.011	14.713	0.800	0.800	0.000	0.000	0.000	0.000
160	A	622	LEU	0	0.031	0.013	16.789	0.085	0.085	0.000	0.000	0.000	0.000
161	A	623	LEU	0	-0.021	-0.008	13.476	-0.244	-0.244	0.000	0.000	0.000	0.000
162	A	624	ARG	1	0.791	0.851	10.481	-23.888	-23.888	0.000	0.000	0.000	0.000
163	A	625	ASP	-1	-0.806	-0.893	13.953	14.339	14.339	0.000	0.000	0.000	0.000
164	A	626	MET	0	-0.074	-0.025	16.447	-0.614	-0.614	0.000	0.000	0.000	0.000
165	A	627	GLU	-1	-0.742	-0.835	10.743	24.091	24.091	0.000	0.000	0.000	0.000
166	A	628	ASN	0	-0.043	-0.003	14.088	0.065	0.065	0.000	0.000	0.000	0.000
167	A	629	THR	0	-0.027	-0.025	16.061	-1.193	-1.193	0.000	0.000	0.000	0.000
168	A	630	PRO	0	0.031	0.010	18.824	0.197	0.197	0.000	0.000	0.000	0.000
169	A	631	ARG	1	0.826	0.870	20.619	-11.345	-11.345	0.000	0.000	0.000	0.000
170	A	632	SER	0	0.016	0.011	17.605	-0.401	-0.401	0.000	0.000	0.000	0.000
171	A	633	ASN	0	0.003	0.002	18.808	-0.396	-0.396	0.000	0.000	0.000	0.000
172	A	634	GLN	0	0.026	0.017	20.514	-0.131	-0.131	0.000	0.000	0.000	0.000
173	A	635	CYS	0	0.050	0.043	24.407	-0.184	-0.184	0.000	0.000	0.000	0.000
174	A	636	ASN	0	0.045	0.008	27.271	0.004	0.004	0.000	0.000	0.000	0.000
175	A	637	HIS	0	-0.034	-0.019	30.863	-0.239	-0.239	0.000	0.000	0.000	0.000
176	A	638	GLY	0	-0.005	0.010	28.590	-0.182	-0.182	0.000	0.000	0.000	0.000
177	A	639	ARG	1	0.822	0.905	27.415	-10.356	-10.356	0.000	0.000	0.000	0.000
178	A	640	PRO	0	0.019	0.011	23.350	0.110	0.110	0.000	0.000	0.000	0.000
179	A	641	THR	0	-0.040	-0.024	21.443	-0.486	-0.486	0.000	0.000	0.000	0.000
180	A	642	TRP	0	0.004	-0.006	15.860	0.262	0.262	0.000	0.000	0.000	0.000
181	A	643	VAL	0	0.006	0.011	20.069	-0.311	-0.311	0.000	0.000	0.000	0.000
182	A	644	LYS	1	0.861	0.904	13.736	-16.077	-16.077	0.000	0.000	0.000	0.000
183	A	645	LEU	0	-0.022	0.007	16.789	-0.635	-0.635	0.000	0.000	0.000	0.000
184	A	646	THR	0	0.025	-0.039	13.634	0.557	0.557	0.000	0.000	0.000	0.000
185	A	647	LEU	0	0.009	-0.002	13.362	-1.052	-1.052	0.000	0.000	0.000	0.000
186	A	648	LYS	1	0.979	0.995	15.509	-17.652	-17.652	0.000	0.000	0.000	0.000
187	A	649	GLU	-1	-0.773	-0.828	17.654	14.740	14.740	0.000	0.000	0.000	0.000
188	A	650	LEU	0	-0.014	-0.016	17.207	-0.598	-0.598	0.000	0.000	0.000	0.000
189	A	651	ASP	-1	-0.900	-0.945	20.619	11.910	11.910	0.000	0.000	0.000	0.000
190	A	652	THR	0	-0.054	-0.033	22.582	-0.679	-0.679	0.000	0.000	0.000	0.000
191	A	653	LEU	0	-0.079	-0.032	23.556	-0.460	-0.460	0.000	0.000	0.000	0.000
192	A	654	PHE	0	-0.104	-0.042	23.407	-0.813	-0.813	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:463:GLU)