FMO DATABASE

FMODB ID: VKRJ1

Calculation Name: 3KB5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3KB5

Chain ID: A

ChEMBL ID:

UniProt ID: Q6ZMU5

Base Structure: X-ray

Registration Date: 2023-09-26

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	193
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2184493.728525
FMO2-HF: Nuclear repulsion	2109730.710724
FMO2-HF: Total energy	-74763.017801
FMO2-MP2: Total energy	-74984.438986

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:278:ARG)

Summations of interaction energy for fragment #1(A:278: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.
-117.7	-103.369	9.195	-9.348	-14.178	-0.09

Interaction energy analysis for fragmet #1(A:278:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.934 / q_NPA : 0.962

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	280	MET	0	0.026	0.015	3.176	-0.754	1.467	0.003	-0.950	-1.274	0.001
4	A	281	PHE	0	0.016	0.008	2.350	0.362	1.624	0.787	-0.781	-1.269	-0.004
5	A	282	ARG	1	0.849	0.925	4.446	31.888	32.033	-0.001	-0.020	-0.124	0.000
6	A	283	ALA	0	-0.001	-0.006	6.453	2.246	2.246	0.000	0.000	0.000	0.000
7	A	284	LEU	0	-0.056	-0.027	7.190	1.493	1.493	0.000	0.000	0.000	0.000
8	A	285	MET	0	-0.049	0.003	8.059	1.167	1.167	0.000	0.000	0.000	0.000
9	A	286	PRO	0	0.010	0.016	10.911	0.561	0.561	0.000	0.000	0.000	0.000
10	A	287	ALA	0	0.003	-0.011	14.312	-0.603	-0.603	0.000	0.000	0.000	0.000
11	A	288	LEU	0	-0.043	-0.024	14.524	-0.024	-0.024	0.000	0.000	0.000	0.000
12	A	289	GLU	-1	-0.857	-0.923	16.990	-12.475	-12.475	0.000	0.000	0.000	0.000
13	A	290	GLU	-1	-0.983	-0.979	19.722	-11.274	-11.274	0.000	0.000	0.000	0.000
14	A	291	LEU	0	-0.049	-0.032	20.726	0.350	0.350	0.000	0.000	0.000	0.000
15	A	292	THR	0	-0.023	-0.026	24.076	-0.059	-0.059	0.000	0.000	0.000	0.000
16	A	293	PHE	0	-0.048	-0.027	23.182	0.131	0.131	0.000	0.000	0.000	0.000
17	A	294	ASP	-1	-0.791	-0.889	28.025	-9.020	-9.020	0.000	0.000	0.000	0.000
18	A	295	PRO	0	-0.036	-0.044	31.405	0.028	0.028	0.000	0.000	0.000	0.000
19	A	296	SER	0	-0.083	-0.043	33.900	0.159	0.159	0.000	0.000	0.000	0.000
20	A	297	SER	0	0.003	-0.001	32.286	0.033	0.033	0.000	0.000	0.000	0.000
21	A	298	ALA	0	-0.016	-0.009	32.263	-0.133	-0.133	0.000	0.000	0.000	0.000
22	A	299	HIS	0	0.073	0.073	32.889	0.282	0.282	0.000	0.000	0.000	0.000
23	A	300	PRO	0	0.008	0.000	34.750	-0.075	-0.075	0.000	0.000	0.000	0.000
24	A	301	SER	0	-0.083	-0.049	34.382	0.011	0.011	0.000	0.000	0.000	0.000
25	A	302	LEU	0	-0.042	-0.015	30.026	-0.169	-0.169	0.000	0.000	0.000	0.000
26	A	303	VAL	0	0.004	0.014	32.361	0.334	0.334	0.000	0.000	0.000	0.000
27	A	304	VAL	0	0.005	0.007	29.563	-0.366	-0.366	0.000	0.000	0.000	0.000
28	A	305	SER	0	-0.002	-0.012	29.898	0.273	0.273	0.000	0.000	0.000	0.000
29	A	306	SER	0	-0.002	-0.016	27.521	-0.312	-0.312	0.000	0.000	0.000	0.000
30	A	307	SER	0	-0.038	-0.029	28.007	-0.230	-0.230	0.000	0.000	0.000	0.000
31	A	308	GLY	0	0.058	0.031	28.702	-0.108	-0.108	0.000	0.000	0.000	0.000
32	A	309	ARG	1	1.010	1.021	23.389	11.847	11.847	0.000	0.000	0.000	0.000
33	A	310	ARG	1	0.806	0.897	24.099	10.990	10.990	0.000	0.000	0.000	0.000
34	A	311	VAL	0	0.020	0.021	25.636	0.544	0.544	0.000	0.000	0.000	0.000
35	A	312	GLU	-1	-0.800	-0.878	26.785	-11.596	-11.596	0.000	0.000	0.000	0.000
36	A	313	CYS	0	-0.012	0.007	29.114	0.232	0.232	0.000	0.000	0.000	0.000
37	A	314	SER	0	-0.007	0.009	31.896	0.113	0.113	0.000	0.000	0.000	0.000
38	A	315	GLU	-1	-0.853	-0.950	33.469	-9.363	-9.363	0.000	0.000	0.000	0.000
39	A	316	GLN	0	-0.076	-0.034	36.625	0.404	0.404	0.000	0.000	0.000	0.000
40	A	317	LYS	1	0.901	0.926	40.281	7.403	7.403	0.000	0.000	0.000	0.000
41	A	318	ALA	0	0.018	0.012	39.094	0.027	0.027	0.000	0.000	0.000	0.000
42	A	319	PRO	0	0.005	0.023	40.005	0.172	0.172	0.000	0.000	0.000	0.000
43	A	320	PRO	0	-0.014	-0.011	41.667	-0.167	-0.167	0.000	0.000	0.000	0.000
44	A	321	ALA	0	0.004	-0.003	40.267	-0.061	-0.061	0.000	0.000	0.000	0.000
45	A	322	GLY	0	0.014	0.009	41.392	0.201	0.201	0.000	0.000	0.000	0.000
46	A	323	GLU	-1	-0.938	-0.992	43.005	-7.116	-7.116	0.000	0.000	0.000	0.000
47	A	324	ASP	-1	-0.828	-0.907	39.881	-7.998	-7.998	0.000	0.000	0.000	0.000
48	A	325	PRO	0	-0.013	-0.017	39.408	-0.193	-0.193	0.000	0.000	0.000	0.000
49	A	326	ARG	1	0.897	0.951	35.065	8.281	8.281	0.000	0.000	0.000	0.000
50	A	327	GLN	0	-0.003	0.017	34.985	-0.115	-0.115	0.000	0.000	0.000	0.000
51	A	328	PHE	0	-0.008	0.009	29.971	0.157	0.157	0.000	0.000	0.000	0.000
52	A	329	ASP	-1	-0.797	-0.908	35.104	-8.394	-8.394	0.000	0.000	0.000	0.000
53	A	330	LYS	1	0.812	0.915	36.014	8.309	8.309	0.000	0.000	0.000	0.000
54	A	331	ALA	0	0.031	0.025	30.595	-0.100	-0.100	0.000	0.000	0.000	0.000
55	A	332	VAL	0	0.000	-0.004	30.144	0.212	0.212	0.000	0.000	0.000	0.000
56	A	333	ALA	0	0.028	0.007	28.249	-0.450	-0.450	0.000	0.000	0.000	0.000
57	A	334	VAL	0	0.008	0.003	27.094	0.478	0.478	0.000	0.000	0.000	0.000
58	A	335	VAL	0	0.015	0.016	26.969	-0.465	-0.465	0.000	0.000	0.000	0.000
59	A	336	ALA	0	0.016	0.003	24.923	0.178	0.178	0.000	0.000	0.000	0.000
60	A	337	HIS	0	0.017	0.016	27.065	0.044	0.044	0.000	0.000	0.000	0.000
61	A	338	GLN	0	0.035	0.011	25.586	0.070	0.070	0.000	0.000	0.000	0.000
62	A	339	GLN	0	0.020	0.017	26.340	-0.260	-0.260	0.000	0.000	0.000	0.000
63	A	340	LEU	0	-0.020	-0.007	21.283	-0.046	-0.046	0.000	0.000	0.000	0.000
64	A	341	SER	0	0.033	-0.012	25.354	0.060	0.060	0.000	0.000	0.000	0.000
65	A	342	GLU	-1	-0.897	-0.969	24.701	-10.267	-10.267	0.000	0.000	0.000	0.000
66	A	343	GLY	0	0.034	0.032	22.067	-0.108	-0.108	0.000	0.000	0.000	0.000
67	A	344	GLU	-1	-0.922	-0.967	16.438	-13.813	-13.813	0.000	0.000	0.000	0.000
68	A	345	HIS	1	0.799	0.871	17.271	13.516	13.516	0.000	0.000	0.000	0.000
69	A	346	TYR	0	0.022	-0.034	10.353	-1.424	-1.424	0.000	0.000	0.000	0.000
70	A	347	TRP	0	0.018	0.028	15.087	0.699	0.699	0.000	0.000	0.000	0.000
71	A	348	GLU	-1	-0.769	-0.865	11.000	-24.623	-24.623	0.000	0.000	0.000	0.000
72	A	349	VAL	0	-0.018	-0.007	15.012	1.356	1.356	0.000	0.000	0.000	0.000
73	A	350	ASP	-1	-0.804	-0.879	15.728	-20.493	-20.493	0.000	0.000	0.000	0.000
74	A	351	VAL	0	-0.033	-0.031	15.395	1.130	1.130	0.000	0.000	0.000	0.000
75	A	352	GLY	0	-0.005	-0.002	16.634	0.859	0.859	0.000	0.000	0.000	0.000
76	A	353	ASP	-1	-0.906	-0.995	16.289	-16.270	-16.270	0.000	0.000	0.000	0.000
77	A	354	LYS	1	0.809	0.930	18.223	13.929	13.929	0.000	0.000	0.000	0.000
78	A	355	PRO	0	-0.063	-0.032	19.212	-0.991	-0.991	0.000	0.000	0.000	0.000
79	A	356	ARG	1	0.862	0.907	20.640	11.923	11.923	0.000	0.000	0.000	0.000
80	A	357	TRP	0	0.078	0.034	15.296	0.420	0.420	0.000	0.000	0.000	0.000
81	A	358	ALA	0	0.014	-0.006	20.867	-0.479	-0.479	0.000	0.000	0.000	0.000
82	A	359	LEU	0	-0.010	0.001	17.065	0.505	0.505	0.000	0.000	0.000	0.000
83	A	360	GLY	0	0.069	0.017	19.279	-0.570	-0.570	0.000	0.000	0.000	0.000
84	A	361	VAL	0	-0.023	0.011	20.310	0.171	0.171	0.000	0.000	0.000	0.000
85	A	362	ILE	0	-0.024	-0.007	22.954	-0.021	-0.021	0.000	0.000	0.000	0.000
86	A	363	ALA	0	0.014	-0.001	26.626	0.063	0.063	0.000	0.000	0.000	0.000
87	A	364	ALA	0	-0.022	-0.020	28.655	0.144	0.144	0.000	0.000	0.000	0.000
88	A	365	GLU	-1	-0.942	-0.968	31.347	-8.344	-8.344	0.000	0.000	0.000	0.000
89	A	366	ALA	0	-0.052	-0.003	30.953	0.160	0.160	0.000	0.000	0.000	0.000
90	A	367	PRO	0	-0.018	-0.001	32.920	0.108	0.108	0.000	0.000	0.000	0.000
91	A	368	ARG	1	0.959	0.964	31.238	9.499	9.499	0.000	0.000	0.000	0.000
92	A	369	ARG	1	0.840	0.935	34.611	8.071	8.071	0.000	0.000	0.000	0.000
93	A	370	GLY	0	-0.008	-0.007	37.618	0.040	0.040	0.000	0.000	0.000	0.000
94	A	371	ARG	1	0.895	0.930	34.313	8.607	8.607	0.000	0.000	0.000	0.000
95	A	372	LEU	0	0.045	0.028	31.010	0.097	0.097	0.000	0.000	0.000	0.000
96	A	373	HIS	0	-0.037	-0.020	30.858	-0.248	-0.248	0.000	0.000	0.000	0.000
97	A	374	ALA	0	-0.002	-0.003	25.448	0.013	0.013	0.000	0.000	0.000	0.000
98	A	375	VAL	0	-0.007	0.003	25.958	-0.376	-0.376	0.000	0.000	0.000	0.000
99	A	376	PRO	0	0.040	0.013	23.767	0.294	0.294	0.000	0.000	0.000	0.000
100	A	377	SER	0	-0.055	-0.050	26.367	0.360	0.360	0.000	0.000	0.000	0.000
101	A	378	GLN	0	-0.067	-0.038	29.762	0.426	0.426	0.000	0.000	0.000	0.000
102	A	379	GLY	0	0.008	0.009	28.559	0.179	0.179	0.000	0.000	0.000	0.000
103	A	380	LEU	0	-0.013	-0.005	26.046	-0.179	-0.179	0.000	0.000	0.000	0.000
104	A	381	TRP	0	-0.033	-0.015	21.048	-0.062	-0.062	0.000	0.000	0.000	0.000
105	A	382	LEU	0	-0.017	-0.014	20.474	-0.393	-0.393	0.000	0.000	0.000	0.000
106	A	383	LEU	0	0.008	0.022	13.962	-0.216	-0.216	0.000	0.000	0.000	0.000
107	A	384	GLY	0	0.012	-0.004	18.124	0.544	0.544	0.000	0.000	0.000	0.000
108	A	385	LEU	0	-0.062	-0.007	15.235	-1.069	-1.069	0.000	0.000	0.000	0.000
109	A	386	ARG	1	0.903	0.925	18.365	15.323	15.323	0.000	0.000	0.000	0.000
110	A	387	GLU	-1	-0.890	-0.953	19.530	-13.639	-13.639	0.000	0.000	0.000	0.000
111	A	388	GLY	0	-0.036	-0.033	18.548	-0.137	-0.137	0.000	0.000	0.000	0.000
112	A	389	LYS	1	0.855	0.922	15.462	16.618	16.618	0.000	0.000	0.000	0.000
113	A	390	ILE	0	-0.004	0.017	15.091	-0.952	-0.952	0.000	0.000	0.000	0.000
114	A	391	LEU	0	0.045	0.035	11.428	0.697	0.697	0.000	0.000	0.000	0.000
115	A	392	GLU	-1	-0.827	-0.912	15.239	-14.954	-14.954	0.000	0.000	0.000	0.000
116	A	393	ALA	0	0.018	0.011	16.369	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	394	HIS	0	-0.021	-0.012	18.126	0.988	0.988	0.000	0.000	0.000	0.000
118	A	395	VAL	0	-0.015	-0.017	19.900	0.161	0.161	0.000	0.000	0.000	0.000
119	A	396	GLU	-1	-0.760	-0.850	22.543	-10.822	-10.822	0.000	0.000	0.000	0.000
120	A	397	ALA	0	-0.031	-0.019	25.117	0.111	0.111	0.000	0.000	0.000	0.000
121	A	398	LYS	1	0.941	0.975	27.051	10.250	10.250	0.000	0.000	0.000	0.000
122	A	399	GLU	-1	-0.963	-0.990	24.899	-11.538	-11.538	0.000	0.000	0.000	0.000
123	A	400	PRO	0	0.000	0.013	21.482	-0.258	-0.258	0.000	0.000	0.000	0.000
124	A	401	ARG	1	0.957	0.995	16.247	17.063	17.063	0.000	0.000	0.000	0.000
125	A	402	ALA	0	0.033	0.018	17.050	-0.837	-0.837	0.000	0.000	0.000	0.000
126	A	403	LEU	0	-0.032	-0.022	11.877	-0.377	-0.377	0.000	0.000	0.000	0.000
127	A	404	ARG	1	0.899	0.946	8.944	24.924	24.924	0.000	0.000	0.000	0.000
128	A	405	SER	0	-0.002	0.039	9.345	-1.040	-1.040	0.000	0.000	0.000	0.000
129	A	406	PRO	0	0.001	-0.023	4.794	-0.733	-0.667	-0.001	0.000	-0.065	0.000
130	A	407	GLU	-1	-0.893	-0.961	2.527	-90.125	-83.914	0.937	-3.846	-3.301	-0.052
131	A	408	ARG	1	0.975	0.971	5.168	46.879	46.879	0.000	0.000	0.000	0.000
132	A	409	ARG	1	0.803	0.928	8.401	17.648	17.648	0.000	0.000	0.000	0.000
133	A	410	PRO	0	0.019	0.027	8.908	0.829	0.829	0.000	0.000	0.000	0.000
134	A	411	THR	0	-0.039	-0.015	10.600	2.637	2.637	0.000	0.000	0.000	0.000
135	A	412	ARG	1	0.894	0.933	11.615	23.037	23.037	0.000	0.000	0.000	0.000
136	A	413	ILE	0	-0.035	0.002	11.115	-2.643	-2.643	0.000	0.000	0.000	0.000
137	A	414	GLY	0	0.033	0.019	10.997	1.655	1.655	0.000	0.000	0.000	0.000
138	A	415	LEU	0	-0.056	-0.029	11.943	-0.859	-0.859	0.000	0.000	0.000	0.000
139	A	416	TYR	0	0.023	0.008	11.653	0.541	0.541	0.000	0.000	0.000	0.000
140	A	417	LEU	0	-0.013	-0.004	13.680	0.101	0.101	0.000	0.000	0.000	0.000
141	A	418	SER	0	0.016	0.003	16.370	0.556	0.556	0.000	0.000	0.000	0.000
142	A	419	PHE	0	-0.024	-0.010	18.233	0.139	0.139	0.000	0.000	0.000	0.000
143	A	420	GLY	0	-0.046	-0.016	21.304	0.328	0.328	0.000	0.000	0.000	0.000
144	A	421	ASP	-1	-0.877	-0.931	17.390	-14.460	-14.460	0.000	0.000	0.000	0.000
145	A	422	GLY	0	-0.086	-0.028	19.662	-0.078	-0.078	0.000	0.000	0.000	0.000
146	A	423	VAL	0	0.026	0.004	14.744	-0.376	-0.376	0.000	0.000	0.000	0.000
147	A	424	LEU	0	0.007	0.010	16.472	0.290	0.290	0.000	0.000	0.000	0.000
148	A	425	SER	0	-0.030	-0.022	11.160	0.080	0.080	0.000	0.000	0.000	0.000
149	A	426	PHE	0	0.010	0.004	12.101	0.425	0.425	0.000	0.000	0.000	0.000
150	A	427	TYR	0	0.005	-0.017	6.074	-1.524	-1.524	0.000	0.000	0.000	0.000
151	A	428	ASP	-1	-0.825	-0.901	6.285	-36.973	-36.973	0.000	0.000	0.000	0.000
152	A	429	ALA	0	0.017	-0.027	6.476	-4.709	-4.709	0.000	0.000	0.000	0.000
153	A	430	SER	0	-0.036	-0.033	8.143	3.523	3.523	0.000	0.000	0.000	0.000
154	A	431	ASP	-1	-0.930	-0.948	5.573	-37.633	-37.633	0.000	0.000	0.000	0.000
155	A	432	ALA	0	0.044	0.010	7.144	-0.516	-0.516	0.000	0.000	0.000	0.000
156	A	433	ASP	-1	-0.950	-0.970	7.308	-29.019	-29.019	0.000	0.000	0.000	0.000
157	A	434	ALA	0	-0.064	-0.042	2.337	-4.480	-4.084	0.934	-0.401	-0.929	-0.003
158	A	435	LEU	0	-0.004	0.019	2.592	1.826	3.007	0.219	-0.459	-0.941	-0.005
159	A	436	VAL	0	-0.055	-0.031	2.103	-14.778	-12.300	6.312	-2.841	-5.949	-0.027
160	A	437	PRO	0	-0.013	0.006	3.723	5.514	5.885	0.005	-0.050	-0.326	0.000
161	A	438	LEU	0	-0.027	-0.007	6.707	-2.115	-2.115	0.000	0.000	0.000	0.000
162	A	439	PHE	0	-0.009	-0.034	9.564	1.550	1.550	0.000	0.000	0.000	0.000
163	A	440	ALA	0	-0.006	-0.002	12.684	-0.531	-0.531	0.000	0.000	0.000	0.000
164	A	441	PHE	0	-0.026	0.006	14.618	0.487	0.487	0.000	0.000	0.000	0.000
165	A	442	HIS	0	0.042	-0.012	14.589	0.276	0.276	0.000	0.000	0.000	0.000
166	A	443	GLU	-1	-0.861	-0.896	19.319	-11.848	-11.848	0.000	0.000	0.000	0.000
167	A	444	ARG	1	0.986	0.979	22.345	10.338	10.338	0.000	0.000	0.000	0.000
168	A	445	LEU	0	0.016	0.012	19.842	0.239	0.239	0.000	0.000	0.000	0.000
169	A	446	PRO	0	-0.049	-0.005	24.390	0.261	0.261	0.000	0.000	0.000	0.000
170	A	447	ARG	1	0.896	0.989	26.541	9.526	9.526	0.000	0.000	0.000	0.000
171	A	448	PRO	0	-0.022	-0.018	27.867	0.286	0.286	0.000	0.000	0.000	0.000
172	A	449	VAL	0	0.027	-0.005	23.322	0.062	0.062	0.000	0.000	0.000	0.000
173	A	450	TYR	0	0.002	-0.005	26.071	0.121	0.121	0.000	0.000	0.000	0.000
174	A	451	PRO	0	0.017	0.018	21.695	-0.214	-0.214	0.000	0.000	0.000	0.000
175	A	452	PHE	0	0.001	-0.010	22.787	0.560	0.560	0.000	0.000	0.000	0.000
176	A	453	PHE	0	-0.009	-0.019	20.608	-0.827	-0.827	0.000	0.000	0.000	0.000
177	A	454	ASP	-1	-0.823	-0.917	23.881	-11.310	-11.310	0.000	0.000	0.000	0.000
178	A	455	VAL	0	0.007	-0.007	24.310	-0.691	-0.691	0.000	0.000	0.000	0.000
179	A	456	CYS	0	-0.081	-0.034	25.360	-0.295	-0.295	0.000	0.000	0.000	0.000
180	A	457	TRP	0	0.020	0.023	27.842	0.227	0.227	0.000	0.000	0.000	0.000
181	A	458	HIS	0	0.107	0.049	28.834	-0.451	-0.451	0.000	0.000	0.000	0.000
182	A	459	ASP	-1	-0.832	-0.917	27.234	-11.695	-11.695	0.000	0.000	0.000	0.000
183	A	460	LYS	1	0.898	0.936	30.477	9.109	9.109	0.000	0.000	0.000	0.000
184	A	461	GLY	0	0.037	0.024	31.393	0.089	0.089	0.000	0.000	0.000	0.000
185	A	462	LYS	1	0.900	0.955	27.030	10.568	10.568	0.000	0.000	0.000	0.000
186	A	463	ASN	0	0.011	-0.009	24.410	-1.058	-1.058	0.000	0.000	0.000	0.000
187	A	464	ALA	0	0.013	0.004	26.497	0.093	0.093	0.000	0.000	0.000	0.000
188	A	465	GLN	0	0.026	0.020	22.526	0.558	0.558	0.000	0.000	0.000	0.000
189	A	466	PRO	0	0.013	0.011	23.940	0.045	0.045	0.000	0.000	0.000	0.000
190	A	467	LEU	0	-0.019	0.012	20.572	-0.707	-0.707	0.000	0.000	0.000	0.000
191	A	468	LEU	0	-0.018	-0.033	20.615	0.834	0.834	0.000	0.000	0.000	0.000
192	A	469	LEU	0	-0.018	0.007	19.667	-0.901	-0.901	0.000	0.000	0.000	0.000
193	A	470	VAL	0	-0.034	-0.010	15.342	0.753	0.753	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:278:ARG)