FMO DATABASE

FMODB ID: 8235Y

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1927884.854822
FMO2-HF: Nuclear repulsion	1853257.403389
FMO2-HF: Total energy	-74627.451433
FMO2-MP2: Total energy	-74841.221133

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.
57.059	57.959	0.023	-0.386	-0.538	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 : -0.963 / q_NPA : -1.001

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	0.006	0.027	3.522	-4.402	-3.502	0.023	-0.386	-0.538	0.003
4	A	466	PRO	0	-0.002	0.003	6.551	-0.375	-0.375	0.000	0.000	0.000	0.000
5	A	467	LEU	0	-0.050	-0.043	9.075	-1.247	-1.247	0.000	0.000	0.000	0.000
6	A	468	GLY	0	-0.011	0.003	8.095	-0.976	-0.976	0.000	0.000	0.000	0.000
7	A	469	PHE	0	-0.026	-0.020	5.789	-1.509	-1.509	0.000	0.000	0.000	0.000
8	A	470	ALA	0	-0.007	-0.007	10.998	-1.002	-1.002	0.000	0.000	0.000	0.000
9	A	471	ILE	0	-0.024	-0.015	13.661	0.365	0.365	0.000	0.000	0.000	0.000
10	A	472	ALA	0	-0.023	-0.019	16.194	-0.830	-0.830	0.000	0.000	0.000	0.000
11	A	473	GLN	0	0.052	0.036	19.616	0.370	0.370	0.000	0.000	0.000	0.000
12	A	474	LEU	0	0.011	-0.005	22.498	-0.387	-0.387	0.000	0.000	0.000	0.000
13	A	475	LEU	0	0.012	-0.014	24.862	-0.154	-0.154	0.000	0.000	0.000	0.000
14	A	476	GLY	0	-0.073	-0.033	27.650	-0.313	-0.313	0.000	0.000	0.000	0.000
15	A	477	ILE	0	0.022	0.014	26.621	0.043	0.043	0.000	0.000	0.000	0.000
16	A	478	TYR	0	-0.004	0.004	22.477	0.115	0.115	0.000	0.000	0.000	0.000
17	A	479	ILE	0	-0.008	0.005	17.432	-0.146	-0.146	0.000	0.000	0.000	0.000
18	A	480	LEU	0	-0.012	0.000	18.120	-0.099	-0.099	0.000	0.000	0.000	0.000
19	A	481	ALA	0	0.045	0.014	12.875	0.242	0.242	0.000	0.000	0.000	0.000
20	A	482	GLN	0	0.010	0.011	9.809	-2.767	-2.767	0.000	0.000	0.000	0.000
21	A	483	ALA	0	0.021	0.008	8.315	2.172	2.172	0.000	0.000	0.000	0.000
22	A	484	GLU	-1	-0.927	-0.976	5.512	36.493	36.493	0.000	0.000	0.000	0.000
23	A	485	ASP	-1	-0.917	-0.951	7.696	22.880	22.880	0.000	0.000	0.000	0.000
24	A	486	SER	0	-0.084	-0.050	10.911	-2.276	-2.276	0.000	0.000	0.000	0.000
25	A	487	LEU	0	0.020	0.024	12.684	0.787	0.787	0.000	0.000	0.000	0.000
26	A	488	LEU	0	-0.030	-0.010	12.322	-0.625	-0.625	0.000	0.000	0.000	0.000
27	A	489	LEU	0	0.014	0.007	16.065	-0.176	-0.176	0.000	0.000	0.000	0.000
28	A	490	ILE	0	0.002	-0.017	15.919	-0.133	-0.133	0.000	0.000	0.000	0.000
29	A	491	ASP	-1	-0.907	-0.955	20.206	10.961	10.961	0.000	0.000	0.000	0.000
30	A	492	MET	0	-0.009	-0.009	22.677	0.131	0.131	0.000	0.000	0.000	0.000
31	A	493	HIS	0	0.049	0.039	23.675	0.024	0.024	0.000	0.000	0.000	0.000
32	A	494	ALA	0	0.078	0.053	25.891	-0.094	-0.094	0.000	0.000	0.000	0.000
33	A	495	ALA	0	-0.022	-0.027	21.062	0.028	0.028	0.000	0.000	0.000	0.000
34	A	496	ALA	0	-0.004	-0.006	23.161	0.167	0.167	0.000	0.000	0.000	0.000
35	A	497	GLU	-1	-0.920	-0.941	24.606	10.006	10.006	0.000	0.000	0.000	0.000
36	A	498	ARG	1	0.808	0.884	23.234	-11.405	-11.405	0.000	0.000	0.000	0.000
37	A	499	VAL	0	0.000	-0.015	20.559	-0.043	-0.043	0.000	0.000	0.000	0.000
38	A	500	ASN	0	-0.028	-0.015	23.296	0.176	0.176	0.000	0.000	0.000	0.000
39	A	501	TYR	0	-0.013	-0.004	26.519	-0.361	-0.361	0.000	0.000	0.000	0.000
40	A	502	GLU	-1	-0.847	-0.917	23.758	10.911	10.911	0.000	0.000	0.000	0.000
41	A	503	LYS	1	0.867	0.938	21.560	-13.699	-13.699	0.000	0.000	0.000	0.000
42	A	504	MET	0	0.008	0.010	25.456	-0.262	-0.262	0.000	0.000	0.000	0.000
43	A	505	LYS	1	0.951	0.981	29.252	-9.292	-9.292	0.000	0.000	0.000	0.000
44	A	506	ARG	1	0.941	0.973	21.857	-12.770	-12.770	0.000	0.000	0.000	0.000
45	A	507	GLN	0	0.007	-0.011	28.220	-0.108	-0.108	0.000	0.000	0.000	0.000
46	A	508	ARG	1	0.918	0.972	29.721	-8.443	-8.443	0.000	0.000	0.000	0.000
47	A	509	GLN	0	-0.082	-0.034	30.766	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	510	GLU	-1	-1.000	-0.993	26.629	10.781	10.781	0.000	0.000	0.000	0.000
49	A	511	ASN	0	0.010	-0.001	30.982	-0.145	-0.145	0.000	0.000	0.000	0.000
50	A	512	GLY	0	-0.052	-0.016	33.376	-0.250	-0.250	0.000	0.000	0.000	0.000
51	A	513	ASN	0	-0.094	-0.050	35.149	-0.149	-0.149	0.000	0.000	0.000	0.000
52	A	514	LEU	0	-0.057	-0.028	31.329	0.341	0.341	0.000	0.000	0.000	0.000
53	A	515	GLN	0	0.055	0.032	31.183	-0.394	-0.394	0.000	0.000	0.000	0.000
54	A	516	SER	0	0.003	0.015	32.609	0.287	0.287	0.000	0.000	0.000	0.000
55	A	517	GLN	0	-0.002	-0.009	30.450	0.135	0.135	0.000	0.000	0.000	0.000
56	A	518	HIS	0	-0.008	-0.011	34.724	-0.127	-0.127	0.000	0.000	0.000	0.000
57	A	519	LEU	0	-0.053	-0.013	36.623	0.237	0.237	0.000	0.000	0.000	0.000
58	A	520	LEU	0	-0.025	-0.020	35.677	-0.182	-0.182	0.000	0.000	0.000	0.000
59	A	521	ILE	0	-0.028	-0.016	39.453	-0.221	-0.221	0.000	0.000	0.000	0.000
60	A	522	PRO	0	-0.003	-0.002	41.324	0.088	0.088	0.000	0.000	0.000	0.000
61	A	523	VAL	0	0.004	0.017	39.755	-0.056	-0.056	0.000	0.000	0.000	0.000
62	A	524	THR	0	-0.008	-0.003	43.045	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	525	PHE	0	-0.036	-0.022	44.642	0.099	0.099	0.000	0.000	0.000	0.000
64	A	526	ALA	0	0.001	0.010	47.354	-0.094	-0.094	0.000	0.000	0.000	0.000
65	A	527	ALA	0	0.034	0.007	49.268	0.117	0.117	0.000	0.000	0.000	0.000
66	A	528	SER	0	-0.036	-0.027	50.573	-0.177	-0.177	0.000	0.000	0.000	0.000
67	A	529	HIS	0	0.029	-0.016	52.753	0.012	0.012	0.000	0.000	0.000	0.000
68	A	530	GLU	-1	-0.893	-0.959	52.101	5.811	5.811	0.000	0.000	0.000	0.000
69	A	531	GLU	-1	-0.855	-0.899	47.417	6.712	6.712	0.000	0.000	0.000	0.000
70	A	532	CYS	0	-0.019	-0.001	49.829	0.068	0.068	0.000	0.000	0.000	0.000
71	A	533	ALA	0	-0.005	-0.004	52.209	0.009	0.009	0.000	0.000	0.000	0.000
72	A	534	ALA	0	0.071	0.041	48.312	0.006	0.006	0.000	0.000	0.000	0.000
73	A	535	LEU	0	-0.058	-0.043	47.109	0.084	0.084	0.000	0.000	0.000	0.000
74	A	536	ALA	0	-0.100	-0.056	49.182	0.021	0.021	0.000	0.000	0.000	0.000
75	A	537	ASP	-1	-0.926	-0.949	51.357	5.862	5.862	0.000	0.000	0.000	0.000
76	A	538	HIS	-1	-0.793	-0.887	46.340	6.558	6.558	0.000	0.000	0.000	0.000
77	A	539	ALA	0	0.014	0.017	46.003	0.212	0.212	0.000	0.000	0.000	0.000
78	A	540	GLU	-1	-0.889	-0.946	45.091	6.767	6.767	0.000	0.000	0.000	0.000
79	A	541	THR	0	-0.001	-0.035	42.826	0.234	0.234	0.000	0.000	0.000	0.000
80	A	542	LEU	0	-0.039	-0.016	41.702	0.251	0.251	0.000	0.000	0.000	0.000
81	A	543	ALA	0	0.027	0.030	40.315	0.258	0.258	0.000	0.000	0.000	0.000
82	A	544	GLY	0	0.031	0.015	39.216	0.227	0.227	0.000	0.000	0.000	0.000
83	A	545	PHE	0	-0.079	-0.062	36.201	0.316	0.316	0.000	0.000	0.000	0.000
84	A	546	GLY	0	0.030	0.009	35.680	0.210	0.210	0.000	0.000	0.000	0.000
85	A	547	LEU	0	-0.025	-0.027	36.762	0.130	0.130	0.000	0.000	0.000	0.000
86	A	548	GLU	-1	-0.893	-0.944	39.447	7.448	7.448	0.000	0.000	0.000	0.000
87	A	549	LEU	0	0.025	-0.008	42.420	0.096	0.096	0.000	0.000	0.000	0.000
88	A	550	SER	0	-0.038	-0.022	45.144	-0.055	-0.055	0.000	0.000	0.000	0.000
89	A	551	ASP	-1	-0.797	-0.904	48.633	6.042	6.042	0.000	0.000	0.000	0.000
90	A	552	MET	0	-0.062	-0.024	50.314	0.036	0.036	0.000	0.000	0.000	0.000
91	A	553	GLY	0	0.010	0.022	53.390	-0.105	-0.105	0.000	0.000	0.000	0.000
92	A	554	GLY	0	-0.035	-0.037	55.284	0.055	0.055	0.000	0.000	0.000	0.000
93	A	555	ASN	0	-0.005	-0.005	54.308	-0.009	-0.009	0.000	0.000	0.000	0.000
94	A	556	THR	0	-0.049	-0.001	50.432	0.108	0.108	0.000	0.000	0.000	0.000
95	A	557	LEU	0	0.068	0.042	47.684	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	558	ALA	0	-0.022	-0.025	46.181	0.073	0.073	0.000	0.000	0.000	0.000
97	A	559	VAL	0	0.009	0.011	39.749	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	560	ARG	1	0.869	0.907	42.152	-7.074	-7.074	0.000	0.000	0.000	0.000
99	A	561	ALA	0	0.009	0.010	37.966	0.150	0.150	0.000	0.000	0.000	0.000
100	A	562	ALA	0	0.051	0.028	35.261	-0.175	-0.175	0.000	0.000	0.000	0.000
101	A	563	PRO	0	0.010	0.003	32.139	0.176	0.176	0.000	0.000	0.000	0.000
102	A	564	VAL	0	0.032	0.022	27.702	0.222	0.222	0.000	0.000	0.000	0.000
103	A	565	MET	0	-0.122	-0.028	26.897	0.189	0.189	0.000	0.000	0.000	0.000
104	A	566	LEU	0	0.012	0.012	27.267	0.252	0.252	0.000	0.000	0.000	0.000
105	A	567	GLY	0	0.008	0.003	28.415	0.155	0.155	0.000	0.000	0.000	0.000
106	A	568	LYN	0	-0.031	-0.013	29.069	-0.153	-0.153	0.000	0.000	0.000	0.000
107	A	569	SER	0	-0.052	-0.107	31.863	0.073	0.073	0.000	0.000	0.000	0.000
108	A	570	ASP	-1	-0.837	-0.899	33.513	7.973	7.973	0.000	0.000	0.000	0.000
109	A	571	VAL	0	0.039	-0.005	35.700	0.035	0.035	0.000	0.000	0.000	0.000
110	A	572	VAL	0	-0.010	0.017	37.641	-0.122	-0.122	0.000	0.000	0.000	0.000
111	A	573	SER	0	-0.003	0.002	37.747	-0.214	-0.214	0.000	0.000	0.000	0.000
112	A	574	LEU	0	0.023	0.034	34.677	-0.083	-0.083	0.000	0.000	0.000	0.000
113	A	575	ALA	0	-0.013	-0.005	38.073	-0.098	-0.098	0.000	0.000	0.000	0.000
114	A	576	ARG	1	0.880	0.931	41.163	-7.141	-7.141	0.000	0.000	0.000	0.000
115	A	577	ASP	-1	-0.840	-0.904	38.994	7.843	7.843	0.000	0.000	0.000	0.000
116	A	578	VAL	0	-0.039	-0.038	38.552	-0.076	-0.076	0.000	0.000	0.000	0.000
117	A	579	LEU	0	-0.020	-0.016	41.238	-0.114	-0.114	0.000	0.000	0.000	0.000
118	A	580	GLY	0	0.026	0.012	44.581	-0.153	-0.153	0.000	0.000	0.000	0.000
119	A	581	GLU	-1	-0.910	-0.956	40.684	7.386	7.386	0.000	0.000	0.000	0.000
120	A	582	LEU	0	-0.064	-0.048	43.683	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	583	ALA	0	0.040	0.032	46.006	-0.137	-0.137	0.000	0.000	0.000	0.000
122	A	584	GLN	0	-0.084	-0.035	46.277	-0.122	-0.122	0.000	0.000	0.000	0.000
123	A	585	VAL	0	-0.042	-0.002	46.317	-0.016	-0.016	0.000	0.000	0.000	0.000
124	A	586	GLY	0	0.077	0.033	49.228	-0.058	-0.058	0.000	0.000	0.000	0.000
125	A	587	SER	0	-0.061	-0.045	51.427	-0.010	-0.010	0.000	0.000	0.000	0.000
126	A	588	SER	0	-0.093	-0.053	47.375	0.065	0.065	0.000	0.000	0.000	0.000
127	A	589	GLN	0	0.060	0.033	48.405	0.154	0.154	0.000	0.000	0.000	0.000
128	A	590	THR	0	0.019	-0.012	45.513	0.123	0.123	0.000	0.000	0.000	0.000
129	A	591	ILE	0	0.052	0.052	42.349	0.208	0.208	0.000	0.000	0.000	0.000
130	A	592	ALA	0	-0.059	-0.017	42.420	-0.005	-0.005	0.000	0.000	0.000	0.000
131	A	593	SER	0	-0.067	-0.036	41.364	0.196	0.196	0.000	0.000	0.000	0.000
132	A	594	HIS	0	0.040	0.041	41.777	0.152	0.152	0.000	0.000	0.000	0.000
133	A	595	GLU	-1	-0.856	-0.940	35.906	8.662	8.662	0.000	0.000	0.000	0.000
134	A	596	ASN	0	-0.022	-0.014	34.389	0.116	0.116	0.000	0.000	0.000	0.000
135	A	597	ARG	1	0.912	0.953	35.816	-7.043	-7.043	0.000	0.000	0.000	0.000
136	A	598	ILE	0	0.085	0.039	37.540	0.126	0.126	0.000	0.000	0.000	0.000
137	A	599	LEU	0	-0.009	-0.020	32.267	0.178	0.178	0.000	0.000	0.000	0.000
138	A	600	ALA	0	-0.051	-0.014	32.922	0.319	0.319	0.000	0.000	0.000	0.000
139	A	601	THR	0	0.066	0.069	33.594	0.342	0.342	0.000	0.000	0.000	0.000
140	A	602	MET	0	-0.037	-0.003	33.900	0.098	0.098	0.000	0.000	0.000	0.000
141	A	603	SER	0	-0.129	-0.115	29.542	0.248	0.248	0.000	0.000	0.000	0.000
142	A	604	CYS	0	-0.012	-0.004	29.796	0.396	0.396	0.000	0.000	0.000	0.000
143	A	605	HIS	0	-0.049	-0.016	31.945	0.177	0.177	0.000	0.000	0.000	0.000
144	A	606	GLY	0	0.054	0.021	28.106	0.041	0.041	0.000	0.000	0.000	0.000
145	A	607	SER	0	-0.012	-0.024	25.347	-0.260	-0.260	0.000	0.000	0.000	0.000
146	A	608	ILE	0	-0.025	-0.002	22.549	0.005	0.005	0.000	0.000	0.000	0.000
147	A	609	ARG	1	0.877	0.977	26.595	-9.912	-9.912	0.000	0.000	0.000	0.000
148	A	610	ALA	0	0.073	0.022	29.784	-0.243	-0.243	0.000	0.000	0.000	0.000
149	A	611	GLY	0	-0.053	-0.022	31.078	-0.116	-0.116	0.000	0.000	0.000	0.000
150	A	612	ARG	1	0.908	0.968	29.141	-9.587	-9.587	0.000	0.000	0.000	0.000
151	A	613	ARG	1	0.928	0.949	27.146	-9.985	-9.985	0.000	0.000	0.000	0.000
152	A	614	LEU	0	0.011	0.019	22.543	-0.102	-0.102	0.000	0.000	0.000	0.000
153	A	615	THR	0	-0.003	-0.009	21.417	0.454	0.454	0.000	0.000	0.000	0.000
154	A	616	LEU	0	0.053	-0.001	16.613	0.199	0.199	0.000	0.000	0.000	0.000
155	A	617	PRO	0	-0.005	-0.015	16.337	0.894	0.894	0.000	0.000	0.000	0.000
156	A	618	GLU	-1	-0.826	-0.896	17.423	13.501	13.501	0.000	0.000	0.000	0.000
157	A	619	MET	0	-0.033	-0.001	17.939	0.236	0.236	0.000	0.000	0.000	0.000
158	A	620	ASN	0	0.074	0.034	13.295	0.855	0.855	0.000	0.000	0.000	0.000
159	A	621	ALA	0	-0.008	0.011	14.963	0.721	0.721	0.000	0.000	0.000	0.000
160	A	622	LEU	0	0.045	0.021	17.022	-0.142	-0.142	0.000	0.000	0.000	0.000
161	A	623	LEU	0	-0.022	-0.007	13.318	-0.238	-0.238	0.000	0.000	0.000	0.000
162	A	624	ARG	1	0.795	0.864	10.607	-25.375	-25.375	0.000	0.000	0.000	0.000
163	A	625	ASP	-1	-0.848	-0.937	13.777	14.968	14.968	0.000	0.000	0.000	0.000
164	A	626	MET	0	-0.068	-0.019	16.285	-0.488	-0.488	0.000	0.000	0.000	0.000
165	A	627	GLU	-1	-0.768	-0.870	10.708	25.017	25.017	0.000	0.000	0.000	0.000
166	A	628	ASN	0	-0.044	-0.003	13.904	0.141	0.141	0.000	0.000	0.000	0.000
167	A	629	THR	0	-0.030	-0.007	15.881	-1.177	-1.177	0.000	0.000	0.000	0.000
168	A	630	PRO	0	-0.008	-0.007	18.694	0.175	0.175	0.000	0.000	0.000	0.000
169	A	631	ARG	1	0.874	0.911	20.474	-11.474	-11.474	0.000	0.000	0.000	0.000
170	A	632	SER	0	0.016	0.020	17.496	-0.482	-0.482	0.000	0.000	0.000	0.000
171	A	633	ASN	0	0.006	0.005	19.110	-0.492	-0.492	0.000	0.000	0.000	0.000
172	A	634	GLN	0	0.045	0.018	20.707	0.037	0.037	0.000	0.000	0.000	0.000
173	A	635	CYS	0	0.018	0.049	24.531	-0.054	-0.054	0.000	0.000	0.000	0.000
174	A	636	ASN	0	0.069	0.010	27.305	0.163	0.163	0.000	0.000	0.000	0.000
175	A	637	HIS	0	-0.042	-0.025	30.862	-0.243	-0.243	0.000	0.000	0.000	0.000
176	A	638	GLY	0	-0.005	0.015	28.246	-0.135	-0.135	0.000	0.000	0.000	0.000
177	A	639	ARG	1	0.949	0.970	27.882	-10.165	-10.165	0.000	0.000	0.000	0.000
178	A	640	PRO	0	0.043	0.014	22.997	0.122	0.122	0.000	0.000	0.000	0.000
179	A	641	THR	0	-0.009	0.006	20.533	-0.395	-0.395	0.000	0.000	0.000	0.000
180	A	642	TRP	0	-0.019	-0.007	15.780	0.380	0.380	0.000	0.000	0.000	0.000
181	A	643	VAL	0	-0.004	0.003	19.528	-0.356	-0.356	0.000	0.000	0.000	0.000
182	A	644	LYS	1	0.944	0.970	12.558	-18.372	-18.372	0.000	0.000	0.000	0.000
183	A	645	LEU	0	0.019	0.019	16.871	-0.662	-0.662	0.000	0.000	0.000	0.000
184	A	646	THR	0	-0.013	-0.015	14.330	0.822	0.822	0.000	0.000	0.000	0.000
185	A	647	LEU	0	0.065	0.016	13.558	-0.988	-0.988	0.000	0.000	0.000	0.000
186	A	648	LYS	1	0.937	0.972	16.241	-16.881	-16.881	0.000	0.000	0.000	0.000
187	A	649	GLU	-1	-0.841	-0.915	18.634	14.068	14.068	0.000	0.000	0.000	0.000
188	A	650	LEU	0	-0.037	-0.031	17.041	-0.589	-0.589	0.000	0.000	0.000	0.000
189	A	651	ASP	-1	-0.931	-0.973	20.415	12.069	12.069	0.000	0.000	0.000	0.000
190	A	652	THR	0	-0.029	-0.007	22.349	-0.649	-0.649	0.000	0.000	0.000	0.000
191	A	653	LEU	0	-0.109	-0.040	23.602	-0.505	-0.505	0.000	0.000	0.000	0.000
192	A	654	PHE	0	-0.067	-0.018	23.593	-0.572	-0.572	0.000	0.000	0.000	0.000

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