FMO DATABASE

FMODB ID: N159Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1928156.146541
FMO2-HF: Nuclear repulsion	1853527.008027
FMO2-HF: Total energy	-74629.138513
FMO2-MP2: Total energy	-74842.715255

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.
58.709	59.736	0.006	-0.466	-0.566	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 : -0.967 / q_NPA : -1.002

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	0.000	0.022	3.694	-3.773	-2.824	0.007	-0.463	-0.493	0.003
4	A	466	PRO	0	0.014	0.004	6.551	-0.467	-0.467	0.000	0.000	0.000	0.000
5	A	467	LEU	0	-0.045	-0.036	9.145	-1.268	-1.268	0.000	0.000	0.000	0.000
6	A	468	GLY	0	-0.009	0.003	8.273	-1.020	-1.020	0.000	0.000	0.000	0.000
7	A	469	PHE	0	-0.005	-0.013	6.224	-1.354	-1.354	0.000	0.000	0.000	0.000
8	A	470	ALA	0	-0.019	-0.006	11.160	-0.967	-0.967	0.000	0.000	0.000	0.000
9	A	471	ILE	0	-0.017	-0.008	13.818	0.325	0.325	0.000	0.000	0.000	0.000
10	A	472	ALA	0	-0.018	-0.015	16.342	-0.802	-0.802	0.000	0.000	0.000	0.000
11	A	473	GLN	0	0.048	0.025	19.780	0.307	0.307	0.000	0.000	0.000	0.000
12	A	474	LEU	0	0.006	-0.005	22.662	-0.381	-0.381	0.000	0.000	0.000	0.000
13	A	475	LEU	0	0.022	-0.009	25.029	-0.140	-0.140	0.000	0.000	0.000	0.000
14	A	476	GLY	0	-0.062	-0.031	27.829	-0.308	-0.308	0.000	0.000	0.000	0.000
15	A	477	ILE	0	-0.001	0.003	27.169	0.048	0.048	0.000	0.000	0.000	0.000
16	A	478	TYR	0	0.009	0.009	22.726	0.049	0.049	0.000	0.000	0.000	0.000
17	A	479	ILE	0	0.001	0.009	17.605	-0.141	-0.141	0.000	0.000	0.000	0.000
18	A	480	LEU	0	-0.010	0.002	18.290	-0.087	-0.087	0.000	0.000	0.000	0.000
19	A	481	ALA	0	0.038	0.007	13.129	0.223	0.223	0.000	0.000	0.000	0.000
20	A	482	GLN	0	-0.006	0.004	10.294	-2.015	-2.015	0.000	0.000	0.000	0.000
21	A	483	ALA	0	0.032	0.017	8.486	1.996	1.996	0.000	0.000	0.000	0.000
22	A	484	GLU	-1	-0.905	-0.963	5.189	37.084	37.162	-0.001	-0.003	-0.073	0.000
23	A	485	ASP	-1	-0.898	-0.949	7.762	21.965	21.965	0.000	0.000	0.000	0.000
24	A	486	SER	0	-0.086	-0.058	10.964	-2.187	-2.187	0.000	0.000	0.000	0.000
25	A	487	LEU	0	0.003	0.021	12.836	0.736	0.736	0.000	0.000	0.000	0.000
26	A	488	LEU	0	-0.014	-0.008	12.689	-0.602	-0.602	0.000	0.000	0.000	0.000
27	A	489	LEU	0	0.007	0.005	16.239	-0.200	-0.200	0.000	0.000	0.000	0.000
28	A	490	ILE	0	0.014	-0.009	16.080	-0.133	-0.133	0.000	0.000	0.000	0.000
29	A	491	ASP	-1	-0.862	-0.923	20.386	10.806	10.806	0.000	0.000	0.000	0.000
30	A	492	MET	0	0.000	-0.001	22.861	0.128	0.128	0.000	0.000	0.000	0.000
31	A	493	HIS	0	0.032	0.021	23.852	0.008	0.008	0.000	0.000	0.000	0.000
32	A	494	ALA	0	0.072	0.046	25.855	-0.089	-0.089	0.000	0.000	0.000	0.000
33	A	495	ALA	0	-0.009	-0.033	21.072	0.027	0.027	0.000	0.000	0.000	0.000
34	A	496	ALA	0	-0.015	-0.011	23.161	0.175	0.175	0.000	0.000	0.000	0.000
35	A	497	GLU	-1	-0.870	-0.903	24.606	9.917	9.917	0.000	0.000	0.000	0.000
36	A	498	ARG	1	0.825	0.901	23.334	-11.319	-11.319	0.000	0.000	0.000	0.000
37	A	499	VAL	0	0.000	-0.017	20.541	-0.016	-0.016	0.000	0.000	0.000	0.000
38	A	500	ASN	0	-0.038	-0.029	23.334	0.241	0.241	0.000	0.000	0.000	0.000
39	A	501	TYR	0	0.016	0.007	26.550	-0.309	-0.309	0.000	0.000	0.000	0.000
40	A	502	GLU	-1	-0.789	-0.855	23.785	11.031	11.031	0.000	0.000	0.000	0.000
41	A	503	LYS	1	0.802	0.893	21.425	-13.683	-13.683	0.000	0.000	0.000	0.000
42	A	504	MET	0	0.003	0.008	25.478	-0.254	-0.254	0.000	0.000	0.000	0.000
43	A	505	LYS	1	0.839	0.907	29.093	-9.169	-9.169	0.000	0.000	0.000	0.000
44	A	506	ARG	1	0.914	0.963	21.216	-12.928	-12.928	0.000	0.000	0.000	0.000
45	A	507	GLN	0	0.027	0.016	28.240	-0.081	-0.081	0.000	0.000	0.000	0.000
46	A	508	ARG	1	0.866	0.922	29.733	-8.405	-8.405	0.000	0.000	0.000	0.000
47	A	509	GLN	0	-0.086	-0.033	30.960	-0.068	-0.068	0.000	0.000	0.000	0.000
48	A	510	GLU	-1	-0.971	-0.979	26.339	11.039	11.039	0.000	0.000	0.000	0.000
49	A	511	ASN	0	-0.003	-0.012	30.369	-0.187	-0.187	0.000	0.000	0.000	0.000
50	A	512	GLY	0	-0.033	-0.006	33.378	-0.249	-0.249	0.000	0.000	0.000	0.000
51	A	513	ASN	0	-0.089	-0.051	35.151	-0.187	-0.187	0.000	0.000	0.000	0.000
52	A	514	LEU	0	-0.066	-0.038	31.469	0.332	0.332	0.000	0.000	0.000	0.000
53	A	515	GLN	0	0.050	0.025	31.197	-0.358	-0.358	0.000	0.000	0.000	0.000
54	A	516	SER	0	0.000	0.020	32.604	0.282	0.282	0.000	0.000	0.000	0.000
55	A	517	GLN	0	-0.023	-0.021	30.118	0.114	0.114	0.000	0.000	0.000	0.000
56	A	518	HIS	0	-0.044	-0.037	34.723	-0.133	-0.133	0.000	0.000	0.000	0.000
57	A	519	LEU	0	-0.041	-0.007	36.625	0.226	0.226	0.000	0.000	0.000	0.000
58	A	520	LEU	0	-0.031	-0.021	36.074	-0.177	-0.177	0.000	0.000	0.000	0.000
59	A	521	ILE	0	-0.024	-0.015	39.587	-0.221	-0.221	0.000	0.000	0.000	0.000
60	A	522	PRO	0	0.002	0.003	41.426	0.096	0.096	0.000	0.000	0.000	0.000
61	A	523	VAL	0	-0.001	0.011	39.763	-0.062	-0.062	0.000	0.000	0.000	0.000
62	A	524	THR	0	0.008	0.006	43.052	-0.064	-0.064	0.000	0.000	0.000	0.000
63	A	525	PHE	0	-0.067	-0.036	44.543	0.098	0.098	0.000	0.000	0.000	0.000
64	A	526	ALA	0	0.009	0.013	47.362	-0.090	-0.090	0.000	0.000	0.000	0.000
65	A	527	ALA	0	0.022	0.010	49.327	0.121	0.121	0.000	0.000	0.000	0.000
66	A	528	SER	0	-0.030	-0.053	50.564	-0.176	-0.176	0.000	0.000	0.000	0.000
67	A	529	HIS	0	0.001	-0.021	52.757	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	530	GLU	-1	-0.881	-0.954	51.971	5.761	5.761	0.000	0.000	0.000	0.000
69	A	531	GLU	-1	-0.808	-0.867	47.409	6.685	6.685	0.000	0.000	0.000	0.000
70	A	532	CYS	0	-0.016	-0.001	49.830	0.073	0.073	0.000	0.000	0.000	0.000
71	A	533	ALA	0	-0.020	-0.008	52.210	0.011	0.011	0.000	0.000	0.000	0.000
72	A	534	ALA	0	0.077	0.038	48.378	0.006	0.006	0.000	0.000	0.000	0.000
73	A	535	LEU	0	-0.063	-0.043	47.299	0.081	0.081	0.000	0.000	0.000	0.000
74	A	536	ALA	0	-0.094	-0.051	49.181	0.024	0.024	0.000	0.000	0.000	0.000
75	A	537	ASP	-1	-0.922	-0.950	51.599	5.827	5.827	0.000	0.000	0.000	0.000
76	A	538	HIS	-1	-0.840	-0.906	46.466	6.514	6.514	0.000	0.000	0.000	0.000
77	A	539	ALA	0	0.029	0.019	46.018	0.209	0.209	0.000	0.000	0.000	0.000
78	A	540	GLU	-1	-0.866	-0.921	45.086	6.807	6.807	0.000	0.000	0.000	0.000
79	A	541	THR	0	-0.001	-0.037	43.027	0.244	0.244	0.000	0.000	0.000	0.000
80	A	542	LEU	0	-0.056	-0.026	41.718	0.255	0.255	0.000	0.000	0.000	0.000
81	A	543	ALA	0	0.022	0.025	40.311	0.257	0.257	0.000	0.000	0.000	0.000
82	A	544	GLY	0	0.053	0.022	39.222	0.224	0.224	0.000	0.000	0.000	0.000
83	A	545	PHE	0	-0.084	-0.061	36.387	0.308	0.308	0.000	0.000	0.000	0.000
84	A	546	GLY	0	0.030	0.012	35.678	0.204	0.204	0.000	0.000	0.000	0.000
85	A	547	LEU	0	-0.039	-0.030	36.758	0.121	0.121	0.000	0.000	0.000	0.000
86	A	548	GLU	-1	-0.806	-0.887	39.445	7.450	7.450	0.000	0.000	0.000	0.000
87	A	549	LEU	0	0.032	0.003	42.419	0.096	0.096	0.000	0.000	0.000	0.000
88	A	550	SER	0	-0.043	-0.035	45.145	-0.058	-0.058	0.000	0.000	0.000	0.000
89	A	551	ASP	-1	-0.803	-0.916	48.635	6.003	6.003	0.000	0.000	0.000	0.000
90	A	552	MET	0	-0.074	-0.036	50.044	0.046	0.046	0.000	0.000	0.000	0.000
91	A	553	GLY	0	0.055	0.052	53.394	-0.099	-0.099	0.000	0.000	0.000	0.000
92	A	554	GLY	0	-0.028	-0.034	55.289	0.055	0.055	0.000	0.000	0.000	0.000
93	A	555	ASN	0	-0.032	-0.017	54.297	-0.036	-0.036	0.000	0.000	0.000	0.000
94	A	556	THR	0	-0.040	0.003	50.487	0.105	0.105	0.000	0.000	0.000	0.000
95	A	557	LEU	0	0.037	0.039	47.691	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	558	ALA	0	-0.016	-0.024	46.175	0.073	0.073	0.000	0.000	0.000	0.000
97	A	559	VAL	0	0.009	0.012	39.714	-0.016	-0.016	0.000	0.000	0.000	0.000
98	A	560	ARG	1	0.842	0.891	42.155	-7.074	-7.074	0.000	0.000	0.000	0.000
99	A	561	ALA	0	0.005	0.007	38.019	0.152	0.152	0.000	0.000	0.000	0.000
100	A	562	ALA	0	0.049	0.028	35.317	-0.171	-0.171	0.000	0.000	0.000	0.000
101	A	563	PRO	0	0.025	0.011	32.031	0.153	0.153	0.000	0.000	0.000	0.000
102	A	564	VAL	0	0.032	0.017	27.665	0.214	0.214	0.000	0.000	0.000	0.000
103	A	565	MET	0	-0.103	-0.030	26.773	0.140	0.140	0.000	0.000	0.000	0.000
104	A	566	LEU	0	0.005	0.013	27.268	0.245	0.245	0.000	0.000	0.000	0.000
105	A	567	GLY	0	-0.001	-0.001	28.424	0.152	0.152	0.000	0.000	0.000	0.000
106	A	568	LYN	0	-0.005	-0.002	29.076	-0.127	-0.127	0.000	0.000	0.000	0.000
107	A	569	SER	0	-0.032	-0.030	31.786	0.104	0.104	0.000	0.000	0.000	0.000
108	A	570	ASP	-1	-0.887	-0.945	33.521	7.876	7.876	0.000	0.000	0.000	0.000
109	A	571	VAL	0	0.042	0.000	35.856	0.035	0.035	0.000	0.000	0.000	0.000
110	A	572	VAL	0	-0.016	0.006	37.647	-0.117	-0.117	0.000	0.000	0.000	0.000
111	A	573	SER	0	-0.008	0.005	37.774	-0.194	-0.194	0.000	0.000	0.000	0.000
112	A	574	LEU	0	0.018	0.025	34.692	-0.078	-0.078	0.000	0.000	0.000	0.000
113	A	575	ALA	0	-0.007	-0.004	38.077	-0.093	-0.093	0.000	0.000	0.000	0.000
114	A	576	ARG	1	0.865	0.928	41.166	-7.091	-7.091	0.000	0.000	0.000	0.000
115	A	577	ASP	-1	-0.841	-0.904	38.893	7.820	7.820	0.000	0.000	0.000	0.000
116	A	578	VAL	0	-0.048	-0.045	38.400	-0.075	-0.075	0.000	0.000	0.000	0.000
117	A	579	LEU	0	-0.002	-0.006	41.238	-0.118	-0.118	0.000	0.000	0.000	0.000
118	A	580	GLY	0	0.040	0.017	44.582	-0.150	-0.150	0.000	0.000	0.000	0.000
119	A	581	GLU	-1	-0.875	-0.916	40.789	7.343	7.343	0.000	0.000	0.000	0.000
120	A	582	LEU	0	-0.050	-0.035	43.363	-0.018	-0.018	0.000	0.000	0.000	0.000
121	A	583	ALA	0	0.034	0.027	46.036	-0.136	-0.136	0.000	0.000	0.000	0.000
122	A	584	GLN	0	-0.130	-0.050	45.116	-0.163	-0.163	0.000	0.000	0.000	0.000
123	A	585	VAL	0	-0.071	-0.014	46.133	-0.028	-0.028	0.000	0.000	0.000	0.000
124	A	586	GLY	0	0.114	0.048	49.261	-0.054	-0.054	0.000	0.000	0.000	0.000
125	A	587	SER	0	-0.067	-0.046	51.559	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	588	SER	0	-0.078	-0.041	47.690	0.031	0.031	0.000	0.000	0.000	0.000
127	A	589	GLN	0	0.032	0.025	48.500	0.159	0.159	0.000	0.000	0.000	0.000
128	A	590	THR	0	-0.007	-0.037	46.637	0.115	0.115	0.000	0.000	0.000	0.000
129	A	591	ILE	0	0.057	0.056	42.496	0.228	0.228	0.000	0.000	0.000	0.000
130	A	592	ALA	0	0.012	0.004	42.540	-0.032	-0.032	0.000	0.000	0.000	0.000
131	A	593	SER	0	-0.063	-0.046	41.394	0.199	0.199	0.000	0.000	0.000	0.000
132	A	594	HIS	0	0.072	0.052	41.813	0.151	0.151	0.000	0.000	0.000	0.000
133	A	595	GLU	-1	-0.769	-0.858	35.782	8.643	8.643	0.000	0.000	0.000	0.000
134	A	596	ASN	0	0.006	-0.003	34.935	0.176	0.176	0.000	0.000	0.000	0.000
135	A	597	ARG	1	0.837	0.903	35.855	-7.054	-7.054	0.000	0.000	0.000	0.000
136	A	598	ILE	0	0.071	0.031	37.698	0.125	0.125	0.000	0.000	0.000	0.000
137	A	599	LEU	0	-0.010	-0.020	32.322	0.162	0.162	0.000	0.000	0.000	0.000
138	A	600	ALA	0	-0.056	-0.021	32.957	0.313	0.313	0.000	0.000	0.000	0.000
139	A	601	THR	0	0.046	0.022	33.635	0.315	0.315	0.000	0.000	0.000	0.000
140	A	602	MET	0	-0.027	0.004	33.833	0.093	0.093	0.000	0.000	0.000	0.000
141	A	603	SER	0	-0.091	-0.054	29.487	0.309	0.309	0.000	0.000	0.000	0.000
142	A	604	CYS	0	-0.056	-0.031	29.799	0.398	0.398	0.000	0.000	0.000	0.000
143	A	605	HIS	0	-0.060	-0.026	31.919	0.153	0.153	0.000	0.000	0.000	0.000
144	A	606	GLY	0	0.064	0.027	28.112	0.031	0.031	0.000	0.000	0.000	0.000
145	A	607	SER	0	0.006	-0.017	25.161	-0.241	-0.241	0.000	0.000	0.000	0.000
146	A	608	ILE	0	-0.040	-0.018	22.912	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	609	ARG	1	0.923	0.972	26.704	-9.801	-9.801	0.000	0.000	0.000	0.000
148	A	610	ALA	0	0.090	0.039	29.951	-0.266	-0.266	0.000	0.000	0.000	0.000
149	A	611	GLY	0	-0.050	-0.025	31.230	-0.133	-0.133	0.000	0.000	0.000	0.000
150	A	612	ARG	1	0.908	0.967	29.259	-9.514	-9.514	0.000	0.000	0.000	0.000
151	A	613	ARG	1	0.916	0.952	27.304	-9.918	-9.918	0.000	0.000	0.000	0.000
152	A	614	LEU	0	0.009	0.021	22.672	-0.086	-0.086	0.000	0.000	0.000	0.000
153	A	615	THR	0	-0.011	-0.039	21.780	0.394	0.394	0.000	0.000	0.000	0.000
154	A	616	LEU	0	0.056	0.003	16.934	0.214	0.214	0.000	0.000	0.000	0.000
155	A	617	PRO	0	0.016	-0.003	16.679	0.920	0.920	0.000	0.000	0.000	0.000
156	A	618	GLU	-1	-0.799	-0.859	17.765	13.399	13.399	0.000	0.000	0.000	0.000
157	A	619	MET	0	-0.047	-0.006	18.109	0.210	0.210	0.000	0.000	0.000	0.000
158	A	620	ASN	0	0.037	-0.001	12.962	1.361	1.361	0.000	0.000	0.000	0.000
159	A	621	ALA	0	-0.005	0.014	14.973	0.723	0.723	0.000	0.000	0.000	0.000
160	A	622	LEU	0	0.042	0.018	17.032	-0.126	-0.126	0.000	0.000	0.000	0.000
161	A	623	LEU	0	-0.027	-0.007	13.502	-0.225	-0.225	0.000	0.000	0.000	0.000
162	A	624	ARG	1	0.791	0.841	10.554	-24.760	-24.760	0.000	0.000	0.000	0.000
163	A	625	ASP	-1	-0.787	-0.884	13.779	14.730	14.730	0.000	0.000	0.000	0.000
164	A	626	MET	0	-0.073	-0.010	16.292	-0.502	-0.502	0.000	0.000	0.000	0.000
165	A	627	GLU	-1	-0.774	-0.847	10.746	24.805	24.805	0.000	0.000	0.000	0.000
166	A	628	ASN	0	-0.039	-0.003	13.944	0.171	0.171	0.000	0.000	0.000	0.000
167	A	629	THR	0	-0.056	-0.032	15.906	-1.154	-1.154	0.000	0.000	0.000	0.000
168	A	630	PRO	0	0.011	0.003	18.737	0.181	0.181	0.000	0.000	0.000	0.000
169	A	631	ARG	1	0.817	0.858	20.516	-11.456	-11.456	0.000	0.000	0.000	0.000
170	A	632	SER	0	0.026	0.017	17.656	-0.457	-0.457	0.000	0.000	0.000	0.000
171	A	633	ASN	0	-0.023	-0.009	18.863	-0.524	-0.524	0.000	0.000	0.000	0.000
172	A	634	GLN	0	0.047	0.031	20.771	-0.052	-0.052	0.000	0.000	0.000	0.000
173	A	635	CYS	0	0.032	0.039	24.596	-0.094	-0.094	0.000	0.000	0.000	0.000
174	A	636	ASN	0	0.036	0.006	27.365	0.073	0.073	0.000	0.000	0.000	0.000
175	A	637	HIS	0	-0.032	-0.025	30.921	-0.204	-0.204	0.000	0.000	0.000	0.000
176	A	638	GLY	0	-0.003	0.015	28.329	-0.137	-0.137	0.000	0.000	0.000	0.000
177	A	639	ARG	1	0.874	0.928	27.953	-10.426	-10.426	0.000	0.000	0.000	0.000
178	A	640	PRO	0	0.049	0.019	23.092	0.123	0.123	0.000	0.000	0.000	0.000
179	A	641	THR	0	-0.035	-0.009	20.942	-0.443	-0.443	0.000	0.000	0.000	0.000
180	A	642	TRP	0	-0.022	-0.009	15.564	0.380	0.380	0.000	0.000	0.000	0.000
181	A	643	VAL	0	0.014	0.012	19.684	-0.343	-0.343	0.000	0.000	0.000	0.000
182	A	644	LYS	1	0.943	0.970	12.918	-17.725	-17.725	0.000	0.000	0.000	0.000
183	A	645	LEU	0	-0.003	0.007	16.953	-0.665	-0.665	0.000	0.000	0.000	0.000
184	A	646	THR	0	-0.036	-0.059	14.052	0.832	0.832	0.000	0.000	0.000	0.000
185	A	647	LEU	0	0.045	0.016	13.255	-1.027	-1.027	0.000	0.000	0.000	0.000
186	A	648	LYS	1	0.955	0.979	15.897	-17.152	-17.152	0.000	0.000	0.000	0.000
187	A	649	GLU	-1	-0.805	-0.857	18.241	14.279	14.279	0.000	0.000	0.000	0.000
188	A	650	LEU	0	-0.047	-0.033	17.040	-0.598	-0.598	0.000	0.000	0.000	0.000
189	A	651	ASP	-1	-0.915	-0.965	20.469	12.062	12.062	0.000	0.000	0.000	0.000
190	A	652	THR	0	-0.050	-0.032	22.398	-0.617	-0.617	0.000	0.000	0.000	0.000
191	A	653	LEU	0	-0.109	-0.038	23.400	-0.500	-0.500	0.000	0.000	0.000	0.000
192	A	654	PHE	0	-0.063	-0.016	23.357	-0.564	-0.564	0.000	0.000	0.000	0.000

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