FMO DATABASE

FMODB ID: GYNZ1

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2186834.525659
FMO2-HF: Nuclear repulsion	2112070.22849
FMO2-HF: Total energy	-74764.29717
FMO2-MP2: Total energy	-74985.730475

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.
-150.902	-148.426	31.982	-15.798	-18.656	-0.156

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 : 0.887 / q_NPA : 0.910

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	0.015	0.010	3.227	-0.326	1.702	0.002	-0.907	-1.123	0.001
4	A	281	PHE	0	0.007	0.000	2.328	0.363	1.681	0.979	-0.937	-1.360	-0.005
5	A	282	ARG	1	0.815	0.899	4.691	31.507	31.660	-0.001	-0.023	-0.128	0.000
6	A	283	ALA	0	-0.016	-0.009	6.742	2.190	2.190	0.000	0.000	0.000	0.000
7	A	284	LEU	0	-0.029	-0.008	7.414	1.595	1.595	0.000	0.000	0.000	0.000
8	A	285	MET	0	-0.051	0.002	8.194	0.829	0.829	0.000	0.000	0.000	0.000
9	A	286	PRO	0	0.019	0.016	11.294	0.545	0.545	0.000	0.000	0.000	0.000
10	A	287	ALA	0	-0.008	-0.019	14.606	-0.627	-0.627	0.000	0.000	0.000	0.000
11	A	288	LEU	0	-0.055	-0.022	14.398	0.061	0.061	0.000	0.000	0.000	0.000
12	A	289	GLU	-1	-0.827	-0.905	17.061	-12.774	-12.774	0.000	0.000	0.000	0.000
13	A	290	GLU	-1	-0.974	-0.974	19.888	-11.131	-11.131	0.000	0.000	0.000	0.000
14	A	291	LEU	0	-0.044	-0.032	20.375	0.269	0.269	0.000	0.000	0.000	0.000
15	A	292	THR	0	-0.031	-0.029	23.902	-0.105	-0.105	0.000	0.000	0.000	0.000
16	A	293	PHE	0	-0.030	-0.010	22.879	0.194	0.194	0.000	0.000	0.000	0.000
17	A	294	ASP	-1	-0.741	-0.854	27.869	-8.892	-8.892	0.000	0.000	0.000	0.000
18	A	295	PRO	0	-0.028	-0.036	31.418	0.012	0.012	0.000	0.000	0.000	0.000
19	A	296	SER	0	-0.075	-0.044	33.983	0.179	0.179	0.000	0.000	0.000	0.000
20	A	297	SER	0	0.027	0.006	32.210	0.077	0.077	0.000	0.000	0.000	0.000
21	A	298	ALA	0	-0.020	-0.008	32.012	-0.141	-0.141	0.000	0.000	0.000	0.000
22	A	299	HIS	0	0.039	0.054	32.570	0.254	0.254	0.000	0.000	0.000	0.000
23	A	300	PRO	0	0.006	0.005	34.489	-0.096	-0.096	0.000	0.000	0.000	0.000
24	A	301	SER	0	-0.081	-0.047	33.931	0.028	0.028	0.000	0.000	0.000	0.000
25	A	302	LEU	0	-0.045	-0.024	29.919	-0.173	-0.173	0.000	0.000	0.000	0.000
26	A	303	VAL	0	-0.012	-0.002	32.466	0.355	0.355	0.000	0.000	0.000	0.000
27	A	304	VAL	0	0.006	0.008	29.421	-0.390	-0.390	0.000	0.000	0.000	0.000
28	A	305	SER	0	0.020	-0.003	29.678	0.268	0.268	0.000	0.000	0.000	0.000
29	A	306	SER	0	-0.004	-0.015	27.068	-0.273	-0.273	0.000	0.000	0.000	0.000
30	A	307	SER	0	-0.023	-0.018	27.671	-0.403	-0.403	0.000	0.000	0.000	0.000
31	A	308	GLY	0	0.075	0.043	28.761	0.019	0.019	0.000	0.000	0.000	0.000
32	A	309	ARG	1	0.952	0.984	23.587	11.637	11.637	0.000	0.000	0.000	0.000
33	A	310	ARG	1	0.806	0.899	23.824	10.969	10.969	0.000	0.000	0.000	0.000
34	A	311	VAL	0	0.020	0.017	25.501	0.532	0.532	0.000	0.000	0.000	0.000
35	A	312	GLU	-1	-0.780	-0.870	26.770	-11.670	-11.670	0.000	0.000	0.000	0.000
36	A	313	CYS	0	0.023	0.018	29.038	0.234	0.234	0.000	0.000	0.000	0.000
37	A	314	SER	0	-0.001	0.013	31.602	0.143	0.143	0.000	0.000	0.000	0.000
38	A	315	GLU	-1	-0.848	-0.941	33.928	-9.042	-9.042	0.000	0.000	0.000	0.000
39	A	316	GLN	0	-0.063	-0.029	35.920	0.355	0.355	0.000	0.000	0.000	0.000
40	A	317	LYS	1	0.916	0.930	39.677	7.438	7.438	0.000	0.000	0.000	0.000
41	A	318	ALA	0	0.020	0.023	38.427	0.038	0.038	0.000	0.000	0.000	0.000
42	A	319	PRO	0	0.003	0.024	39.697	0.175	0.175	0.000	0.000	0.000	0.000
43	A	320	PRO	0	-0.016	-0.014	41.335	-0.157	-0.157	0.000	0.000	0.000	0.000
44	A	321	ALA	0	0.010	0.002	39.945	-0.080	-0.080	0.000	0.000	0.000	0.000
45	A	322	GLY	0	0.019	0.015	41.233	0.224	0.224	0.000	0.000	0.000	0.000
46	A	323	GLU	-1	-0.914	-0.970	42.211	-7.322	-7.322	0.000	0.000	0.000	0.000
47	A	324	ASP	-1	-0.811	-0.880	39.506	-8.026	-8.026	0.000	0.000	0.000	0.000
48	A	325	PRO	0	-0.013	-0.009	39.628	-0.189	-0.189	0.000	0.000	0.000	0.000
49	A	326	ARG	1	0.818	0.871	34.923	8.384	8.384	0.000	0.000	0.000	0.000
50	A	327	GLN	0	-0.014	0.006	34.888	-0.102	-0.102	0.000	0.000	0.000	0.000
51	A	328	PHE	0	0.021	0.024	30.120	0.155	0.155	0.000	0.000	0.000	0.000
52	A	329	ASP	-1	-0.731	-0.864	35.131	-8.314	-8.314	0.000	0.000	0.000	0.000
53	A	330	LYS	1	0.706	0.833	35.926	8.453	8.453	0.000	0.000	0.000	0.000
54	A	331	ALA	0	0.065	0.049	30.549	-0.124	-0.124	0.000	0.000	0.000	0.000
55	A	332	VAL	0	-0.018	-0.004	29.638	0.247	0.247	0.000	0.000	0.000	0.000
56	A	333	ALA	0	0.009	0.005	28.288	-0.436	-0.436	0.000	0.000	0.000	0.000
57	A	334	VAL	0	-0.007	-0.002	26.888	0.494	0.494	0.000	0.000	0.000	0.000
58	A	335	VAL	0	0.008	0.006	26.659	-0.433	-0.433	0.000	0.000	0.000	0.000
59	A	336	ALA	0	0.021	0.009	24.660	0.194	0.194	0.000	0.000	0.000	0.000
60	A	337	HIS	0	0.003	0.007	26.803	0.058	0.058	0.000	0.000	0.000	0.000
61	A	338	GLN	0	0.039	0.021	25.455	0.154	0.154	0.000	0.000	0.000	0.000
62	A	339	GLN	0	0.024	0.029	26.009	-0.286	-0.286	0.000	0.000	0.000	0.000
63	A	340	LEU	0	-0.026	-0.010	21.522	-0.073	-0.073	0.000	0.000	0.000	0.000
64	A	341	SER	0	-0.003	-0.053	25.651	0.141	0.141	0.000	0.000	0.000	0.000
65	A	342	GLU	-1	-0.799	-0.848	25.021	-9.850	-9.850	0.000	0.000	0.000	0.000
66	A	343	GLY	0	0.041	0.040	22.393	-0.097	-0.097	0.000	0.000	0.000	0.000
67	A	344	GLU	-1	-0.921	-0.970	16.846	-13.082	-13.082	0.000	0.000	0.000	0.000
68	A	345	HIS	1	0.790	0.862	17.328	13.258	13.258	0.000	0.000	0.000	0.000
69	A	346	TYR	0	0.018	-0.039	10.353	-1.499	-1.499	0.000	0.000	0.000	0.000
70	A	347	TRP	0	0.017	0.023	15.102	0.693	0.693	0.000	0.000	0.000	0.000
71	A	348	GLU	-1	-0.749	-0.844	11.120	-24.203	-24.203	0.000	0.000	0.000	0.000
72	A	349	VAL	0	-0.017	-0.010	14.835	1.354	1.354	0.000	0.000	0.000	0.000
73	A	350	ASP	-1	-0.792	-0.854	15.572	-20.480	-20.480	0.000	0.000	0.000	0.000
74	A	351	VAL	0	-0.026	-0.029	15.227	1.069	1.069	0.000	0.000	0.000	0.000
75	A	352	GLY	0	0.004	0.006	16.263	0.773	0.773	0.000	0.000	0.000	0.000
76	A	353	ASP	-1	-0.864	-0.942	16.060	-16.066	-16.066	0.000	0.000	0.000	0.000
77	A	354	LYS	1	0.794	0.932	18.047	13.584	13.584	0.000	0.000	0.000	0.000
78	A	355	PRO	0	-0.040	-0.018	19.029	-0.851	-0.851	0.000	0.000	0.000	0.000
79	A	356	ARG	1	0.804	0.857	20.295	12.046	12.046	0.000	0.000	0.000	0.000
80	A	357	TRP	0	0.084	0.042	15.039	0.292	0.292	0.000	0.000	0.000	0.000
81	A	358	ALA	0	-0.001	-0.008	20.880	-0.475	-0.475	0.000	0.000	0.000	0.000
82	A	359	LEU	0	0.003	0.007	16.941	0.518	0.518	0.000	0.000	0.000	0.000
83	A	360	GLY	0	0.044	0.011	19.052	-0.665	-0.665	0.000	0.000	0.000	0.000
84	A	361	VAL	0	-0.020	0.005	20.072	0.196	0.196	0.000	0.000	0.000	0.000
85	A	362	ILE	0	-0.017	0.001	22.862	-0.029	-0.029	0.000	0.000	0.000	0.000
86	A	363	ALA	0	0.026	0.001	26.595	0.014	0.014	0.000	0.000	0.000	0.000
87	A	364	ALA	0	-0.038	-0.026	28.774	0.091	0.091	0.000	0.000	0.000	0.000
88	A	365	GLU	-1	-0.922	-0.962	31.596	-8.530	-8.530	0.000	0.000	0.000	0.000
89	A	366	ALA	0	-0.037	0.003	30.690	0.130	0.130	0.000	0.000	0.000	0.000
90	A	367	PRO	0	-0.011	0.000	32.827	0.168	0.168	0.000	0.000	0.000	0.000
91	A	368	ARG	1	0.943	0.957	31.372	9.383	9.383	0.000	0.000	0.000	0.000
92	A	369	ARG	1	0.809	0.901	34.797	7.999	7.999	0.000	0.000	0.000	0.000
93	A	370	GLY	0	0.004	0.000	37.889	0.041	0.041	0.000	0.000	0.000	0.000
94	A	371	ARG	1	0.891	0.925	34.496	8.650	8.650	0.000	0.000	0.000	0.000
95	A	372	LEU	0	0.013	0.026	31.467	0.068	0.068	0.000	0.000	0.000	0.000
96	A	373	HIS	0	-0.001	-0.005	31.158	-0.256	-0.256	0.000	0.000	0.000	0.000
97	A	374	ALA	0	-0.007	0.002	25.554	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	375	VAL	0	0.002	-0.004	26.232	-0.348	-0.348	0.000	0.000	0.000	0.000
99	A	376	PRO	0	0.036	0.014	23.970	0.292	0.292	0.000	0.000	0.000	0.000
100	A	377	SER	0	-0.080	-0.061	26.558	0.332	0.332	0.000	0.000	0.000	0.000
101	A	378	GLN	0	-0.064	-0.034	29.919	0.542	0.542	0.000	0.000	0.000	0.000
102	A	379	GLY	0	0.003	0.013	28.549	0.171	0.171	0.000	0.000	0.000	0.000
103	A	380	LEU	0	-0.010	-0.014	25.989	-0.120	-0.120	0.000	0.000	0.000	0.000
104	A	381	TRP	0	-0.032	-0.018	21.143	-0.031	-0.031	0.000	0.000	0.000	0.000
105	A	382	LEU	0	-0.014	-0.013	20.338	-0.438	-0.438	0.000	0.000	0.000	0.000
106	A	383	LEU	0	-0.011	0.009	13.592	-0.303	-0.303	0.000	0.000	0.000	0.000
107	A	384	GLY	0	0.022	-0.003	17.845	0.739	0.739	0.000	0.000	0.000	0.000
108	A	385	LEU	0	-0.068	-0.011	15.067	-1.272	-1.272	0.000	0.000	0.000	0.000
109	A	386	ARG	1	0.857	0.896	18.192	15.271	15.271	0.000	0.000	0.000	0.000
110	A	387	GLU	-1	-0.807	-0.916	19.001	-14.294	-14.294	0.000	0.000	0.000	0.000
111	A	388	GLY	0	-0.016	-0.001	18.196	-0.140	-0.140	0.000	0.000	0.000	0.000
112	A	389	LYS	1	0.810	0.892	14.984	15.796	15.796	0.000	0.000	0.000	0.000
113	A	390	ILE	0	-0.017	0.004	14.637	-1.239	-1.239	0.000	0.000	0.000	0.000
114	A	391	LEU	0	0.041	0.029	11.126	0.717	0.717	0.000	0.000	0.000	0.000
115	A	392	GLU	-1	-0.828	-0.906	15.069	-14.861	-14.861	0.000	0.000	0.000	0.000
116	A	393	ALA	0	0.031	0.016	16.671	-0.056	-0.056	0.000	0.000	0.000	0.000
117	A	394	HIS	0	-0.026	-0.010	18.445	0.994	0.994	0.000	0.000	0.000	0.000
118	A	395	VAL	0	-0.015	-0.016	20.209	0.158	0.158	0.000	0.000	0.000	0.000
119	A	396	GLU	-1	-0.753	-0.845	22.968	-10.672	-10.672	0.000	0.000	0.000	0.000
120	A	397	ALA	0	-0.043	-0.026	25.151	0.159	0.159	0.000	0.000	0.000	0.000
121	A	398	LYS	1	0.858	0.919	27.119	10.637	10.637	0.000	0.000	0.000	0.000
122	A	399	GLU	-1	-0.871	-0.931	24.989	-10.934	-10.934	0.000	0.000	0.000	0.000
123	A	400	PRO	0	0.004	0.016	21.602	-0.164	-0.164	0.000	0.000	0.000	0.000
124	A	401	ARG	1	0.948	0.983	17.187	16.441	16.441	0.000	0.000	0.000	0.000
125	A	402	ALA	0	0.024	0.014	17.327	-0.882	-0.882	0.000	0.000	0.000	0.000
126	A	403	LEU	0	-0.025	-0.008	12.291	-0.317	-0.317	0.000	0.000	0.000	0.000
127	A	404	ARG	1	0.904	0.942	9.330	24.285	24.285	0.000	0.000	0.000	0.000
128	A	405	SER	0	0.010	0.022	9.231	-0.998	-0.998	0.000	0.000	0.000	0.000
129	A	406	PRO	0	-0.001	0.001	4.192	-0.702	-0.600	-0.001	-0.004	-0.096	0.000
130	A	407	GLU	-1	-0.781	-0.875	1.741	-124.367	-131.353	23.378	-9.419	-6.973	-0.117
131	A	408	ARG	1	0.767	0.834	3.035	59.822	60.161	0.010	-0.068	-0.280	0.000
132	A	409	ARG	1	0.818	0.911	8.035	18.583	18.583	0.000	0.000	0.000	0.000
133	A	410	PRO	0	0.025	0.027	8.729	0.470	0.470	0.000	0.000	0.000	0.000
134	A	411	THR	0	-0.055	-0.032	10.185	2.920	2.920	0.000	0.000	0.000	0.000
135	A	412	ARG	1	0.830	0.872	11.594	22.664	22.664	0.000	0.000	0.000	0.000
136	A	413	ILE	0	-0.032	0.001	11.159	-2.664	-2.664	0.000	0.000	0.000	0.000
137	A	414	GLY	0	0.049	0.019	10.753	1.584	1.584	0.000	0.000	0.000	0.000
138	A	415	LEU	0	-0.055	-0.029	11.667	-0.910	-0.910	0.000	0.000	0.000	0.000
139	A	416	TYR	0	0.007	0.002	11.828	0.468	0.468	0.000	0.000	0.000	0.000
140	A	417	LEU	0	-0.017	-0.004	13.732	0.051	0.051	0.000	0.000	0.000	0.000
141	A	418	SER	0	-0.006	-0.026	17.016	0.555	0.555	0.000	0.000	0.000	0.000
142	A	419	PHE	0	-0.017	-0.002	18.580	0.080	0.080	0.000	0.000	0.000	0.000
143	A	420	GLY	0	-0.040	-0.007	21.221	0.437	0.437	0.000	0.000	0.000	0.000
144	A	421	ASP	-1	-0.850	-0.911	16.790	-14.824	-14.824	0.000	0.000	0.000	0.000
145	A	422	GLY	0	-0.072	-0.020	19.477	0.073	0.073	0.000	0.000	0.000	0.000
146	A	423	VAL	0	-0.014	-0.010	15.015	-0.231	-0.231	0.000	0.000	0.000	0.000
147	A	424	LEU	0	0.019	0.010	16.114	0.304	0.304	0.000	0.000	0.000	0.000
148	A	425	SER	0	-0.030	-0.020	10.911	0.232	0.232	0.000	0.000	0.000	0.000
149	A	426	PHE	0	0.018	0.004	11.879	0.484	0.484	0.000	0.000	0.000	0.000
150	A	427	TYR	0	0.015	-0.001	5.866	-1.554	-1.554	0.000	0.000	0.000	0.000
151	A	428	ASP	-1	-0.782	-0.865	6.469	-35.328	-35.328	0.000	0.000	0.000	0.000
152	A	429	ALA	0	0.021	-0.010	6.509	-3.629	-3.629	0.000	0.000	0.000	0.000
153	A	430	SER	0	-0.037	-0.045	7.953	3.461	3.461	0.000	0.000	0.000	0.000
154	A	431	ASP	-1	-0.808	-0.857	3.928	-52.309	-51.977	-0.001	-0.081	-0.250	0.000
155	A	432	ALA	0	0.029	0.004	6.837	-0.581	-0.581	0.000	0.000	0.000	0.000
156	A	433	ASP	-1	-0.834	-0.902	7.241	-29.280	-29.280	0.000	0.000	0.000	0.000
157	A	434	ALA	0	-0.054	-0.038	2.157	-1.945	-2.181	1.911	-0.588	-1.087	0.001
158	A	435	LEU	0	0.034	0.036	2.500	2.847	3.944	0.285	-0.413	-0.968	-0.004
159	A	436	VAL	0	-0.019	-0.019	2.196	-15.544	-11.509	5.418	-3.323	-6.130	-0.032
160	A	437	PRO	0	-0.003	0.010	3.965	4.451	4.745	0.002	-0.035	-0.261	0.000
161	A	438	LEU	0	-0.049	-0.018	6.897	-1.933	-1.933	0.000	0.000	0.000	0.000
162	A	439	PHE	0	-0.021	-0.027	9.926	1.579	1.579	0.000	0.000	0.000	0.000
163	A	440	ALA	0	0.003	-0.008	12.531	-0.732	-0.732	0.000	0.000	0.000	0.000
164	A	441	PHE	0	-0.023	0.008	14.652	0.458	0.458	0.000	0.000	0.000	0.000
165	A	442	HIS	0	0.036	0.000	14.150	0.276	0.276	0.000	0.000	0.000	0.000
166	A	443	GLU	-1	-0.857	-0.904	19.184	-11.999	-11.999	0.000	0.000	0.000	0.000
167	A	444	ARG	1	0.966	0.969	22.370	10.287	10.287	0.000	0.000	0.000	0.000
168	A	445	LEU	0	0.022	0.016	20.035	0.435	0.435	0.000	0.000	0.000	0.000
169	A	446	PRO	0	-0.020	0.005	24.503	0.243	0.243	0.000	0.000	0.000	0.000
170	A	447	ARG	1	0.814	0.886	26.479	9.425	9.425	0.000	0.000	0.000	0.000
171	A	448	PRO	0	0.022	0.003	28.390	0.264	0.264	0.000	0.000	0.000	0.000
172	A	449	VAL	0	-0.019	-0.008	23.476	0.037	0.037	0.000	0.000	0.000	0.000
173	A	450	TYR	0	-0.011	-0.019	26.074	0.197	0.197	0.000	0.000	0.000	0.000
174	A	451	PRO	0	0.034	0.022	21.536	-0.232	-0.232	0.000	0.000	0.000	0.000
175	A	452	PHE	0	0.003	-0.001	22.592	0.575	0.575	0.000	0.000	0.000	0.000
176	A	453	PHE	0	0.006	-0.013	20.209	-0.833	-0.833	0.000	0.000	0.000	0.000
177	A	454	ASP	-1	-0.794	-0.896	23.995	-11.238	-11.238	0.000	0.000	0.000	0.000
178	A	455	VAL	0	0.012	-0.008	24.149	-0.710	-0.710	0.000	0.000	0.000	0.000
179	A	456	CYS	0	-0.052	-0.038	25.305	-0.260	-0.260	0.000	0.000	0.000	0.000
180	A	457	TRP	0	0.026	0.022	27.206	0.208	0.208	0.000	0.000	0.000	0.000
181	A	458	HIS	0	0.036	0.024	28.075	-0.617	-0.617	0.000	0.000	0.000	0.000
182	A	459	ASP	-1	-0.793	-0.867	26.729	-11.804	-11.804	0.000	0.000	0.000	0.000
183	A	460	LYS	1	0.911	0.941	29.866	9.031	9.031	0.000	0.000	0.000	0.000
184	A	461	GLY	0	0.036	0.013	30.712	0.036	0.036	0.000	0.000	0.000	0.000
185	A	462	LYS	1	0.855	0.932	26.036	10.395	10.395	0.000	0.000	0.000	0.000
186	A	463	ASN	0	0.014	-0.005	23.560	-1.049	-1.049	0.000	0.000	0.000	0.000
187	A	464	ALA	0	-0.009	-0.013	25.747	-0.002	-0.002	0.000	0.000	0.000	0.000
188	A	465	GLN	0	-0.003	-0.001	22.302	0.554	0.554	0.000	0.000	0.000	0.000
189	A	466	PRO	0	0.000	0.001	23.491	0.045	0.045	0.000	0.000	0.000	0.000
190	A	467	LEU	0	-0.026	0.002	20.815	-0.717	-0.717	0.000	0.000	0.000	0.000
191	A	468	LEU	0	0.000	-0.023	20.261	0.836	0.836	0.000	0.000	0.000	0.000
192	A	469	LEU	0	-0.011	0.009	19.373	-0.955	-0.955	0.000	0.000	0.000	0.000
193	A	470	VAL	0	-0.040	-0.013	15.384	0.800	0.800	0.000	0.000	0.000	0.000

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