FMO DATABASE

FMODB ID: 1648Z

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2185380.660647
FMO2-HF: Nuclear repulsion	2110616.74546
FMO2-HF: Total energy	-74763.915186
FMO2-MP2: Total energy	-74985.32604

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.
-147.635	-138.427	22.405	-13.487	-18.127	-0.145

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 : 0.889 / q_NPA : 0.922

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	0.020	0.015	3.107	-0.574	1.586	0.007	-0.921	-1.245	0.001
4	A	281	PHE	0	0.013	0.002	2.266	0.310	1.571	1.066	-0.968	-1.359	-0.005
5	A	282	ARG	1	0.827	0.906	4.464	32.015	32.168	-0.001	-0.021	-0.131	0.000
6	A	283	ALA	0	-0.001	-0.002	6.473	2.101	2.101	0.000	0.000	0.000	0.000
7	A	284	LEU	0	-0.048	-0.023	7.015	1.461	1.461	0.000	0.000	0.000	0.000
8	A	285	MET	0	-0.045	0.009	8.346	1.115	1.115	0.000	0.000	0.000	0.000
9	A	286	PRO	0	0.014	0.018	10.926	0.531	0.531	0.000	0.000	0.000	0.000
10	A	287	ALA	0	-0.009	-0.017	14.330	-0.609	-0.609	0.000	0.000	0.000	0.000
11	A	288	LEU	0	-0.049	-0.024	14.414	-0.011	-0.011	0.000	0.000	0.000	0.000
12	A	289	GLU	-1	-0.841	-0.906	17.011	-12.633	-12.633	0.000	0.000	0.000	0.000
13	A	290	GLU	-1	-0.980	-0.981	19.742	-11.356	-11.356	0.000	0.000	0.000	0.000
14	A	291	LEU	0	-0.049	-0.032	20.685	0.371	0.371	0.000	0.000	0.000	0.000
15	A	292	THR	0	-0.025	-0.034	24.096	-0.083	-0.083	0.000	0.000	0.000	0.000
16	A	293	PHE	0	-0.041	-0.021	23.210	0.143	0.143	0.000	0.000	0.000	0.000
17	A	294	ASP	-1	-0.756	-0.866	28.062	-8.989	-8.989	0.000	0.000	0.000	0.000
18	A	295	PRO	0	-0.030	-0.037	31.446	0.016	0.016	0.000	0.000	0.000	0.000
19	A	296	SER	0	-0.101	-0.056	33.941	0.172	0.172	0.000	0.000	0.000	0.000
20	A	297	SER	0	0.018	0.002	32.242	0.065	0.065	0.000	0.000	0.000	0.000
21	A	298	ALA	0	-0.026	-0.011	32.387	-0.132	-0.132	0.000	0.000	0.000	0.000
22	A	299	HIS	0	0.061	0.066	32.854	0.248	0.248	0.000	0.000	0.000	0.000
23	A	300	PRO	0	0.013	0.000	34.721	-0.083	-0.083	0.000	0.000	0.000	0.000
24	A	301	SER	0	-0.083	-0.043	33.898	0.007	0.007	0.000	0.000	0.000	0.000
25	A	302	LEU	0	-0.049	-0.017	29.730	-0.173	-0.173	0.000	0.000	0.000	0.000
26	A	303	VAL	0	-0.003	0.005	32.209	0.339	0.339	0.000	0.000	0.000	0.000
27	A	304	VAL	0	0.008	0.008	29.594	-0.372	-0.372	0.000	0.000	0.000	0.000
28	A	305	SER	0	0.005	-0.009	29.920	0.292	0.292	0.000	0.000	0.000	0.000
29	A	306	SER	0	-0.002	-0.013	27.513	-0.322	-0.322	0.000	0.000	0.000	0.000
30	A	307	SER	0	-0.024	-0.025	28.010	-0.367	-0.367	0.000	0.000	0.000	0.000
31	A	308	GLY	0	0.062	0.033	28.711	-0.105	-0.105	0.000	0.000	0.000	0.000
32	A	309	ARG	1	0.993	1.014	23.547	11.801	11.801	0.000	0.000	0.000	0.000
33	A	310	ARG	1	0.797	0.882	24.117	11.058	11.058	0.000	0.000	0.000	0.000
34	A	311	VAL	0	0.022	0.017	25.716	0.551	0.551	0.000	0.000	0.000	0.000
35	A	312	GLU	-1	-0.782	-0.856	26.626	-11.817	-11.817	0.000	0.000	0.000	0.000
36	A	313	CYS	0	-0.002	0.009	28.731	0.246	0.246	0.000	0.000	0.000	0.000
37	A	314	SER	0	-0.003	0.006	31.313	0.107	0.107	0.000	0.000	0.000	0.000
38	A	315	GLU	-1	-0.868	-0.963	33.378	-9.328	-9.328	0.000	0.000	0.000	0.000
39	A	316	GLN	0	-0.045	-0.025	36.030	0.386	0.386	0.000	0.000	0.000	0.000
40	A	317	LYS	1	0.914	0.939	39.688	7.436	7.436	0.000	0.000	0.000	0.000
41	A	318	ALA	0	0.015	0.013	38.478	0.031	0.031	0.000	0.000	0.000	0.000
42	A	319	PRO	0	0.011	0.028	39.596	0.179	0.179	0.000	0.000	0.000	0.000
43	A	320	PRO	0	-0.012	-0.013	41.335	-0.165	-0.165	0.000	0.000	0.000	0.000
44	A	321	ALA	0	0.000	-0.003	40.146	-0.060	-0.060	0.000	0.000	0.000	0.000
45	A	322	GLY	0	0.024	0.017	41.355	0.205	0.205	0.000	0.000	0.000	0.000
46	A	323	GLU	-1	-0.911	-0.965	42.849	-7.201	-7.201	0.000	0.000	0.000	0.000
47	A	324	ASP	-1	-0.825	-0.890	39.858	-8.048	-8.048	0.000	0.000	0.000	0.000
48	A	325	PRO	0	-0.006	-0.012	39.365	-0.188	-0.188	0.000	0.000	0.000	0.000
49	A	326	ARG	1	0.851	0.903	35.183	8.360	8.360	0.000	0.000	0.000	0.000
50	A	327	GLN	0	-0.023	0.000	35.000	-0.106	-0.106	0.000	0.000	0.000	0.000
51	A	328	PHE	0	0.016	0.016	30.037	0.162	0.162	0.000	0.000	0.000	0.000
52	A	329	ASP	-1	-0.745	-0.870	34.918	-8.383	-8.383	0.000	0.000	0.000	0.000
53	A	330	LYS	1	0.744	0.860	35.694	8.361	8.361	0.000	0.000	0.000	0.000
54	A	331	ALA	0	0.039	0.035	30.335	-0.104	-0.104	0.000	0.000	0.000	0.000
55	A	332	VAL	0	0.003	-0.003	29.793	0.196	0.196	0.000	0.000	0.000	0.000
56	A	333	ALA	0	0.021	0.004	28.089	-0.461	-0.461	0.000	0.000	0.000	0.000
57	A	334	VAL	0	0.007	0.000	27.233	0.488	0.488	0.000	0.000	0.000	0.000
58	A	335	VAL	0	0.010	0.015	26.977	-0.454	-0.454	0.000	0.000	0.000	0.000
59	A	336	ALA	0	0.014	0.004	24.930	0.177	0.177	0.000	0.000	0.000	0.000
60	A	337	HIS	0	0.008	0.018	27.083	0.052	0.052	0.000	0.000	0.000	0.000
61	A	338	GLN	0	0.033	0.012	25.598	0.140	0.140	0.000	0.000	0.000	0.000
62	A	339	GLN	0	0.029	0.036	26.356	-0.249	-0.249	0.000	0.000	0.000	0.000
63	A	340	LEU	0	-0.013	-0.006	21.282	-0.041	-0.041	0.000	0.000	0.000	0.000
64	A	341	SER	0	-0.003	-0.047	25.367	0.118	0.118	0.000	0.000	0.000	0.000
65	A	342	GLU	-1	-0.816	-0.883	24.709	-10.071	-10.071	0.000	0.000	0.000	0.000
66	A	343	GLY	0	0.026	0.032	22.076	-0.100	-0.100	0.000	0.000	0.000	0.000
67	A	344	GLU	-1	-0.908	-0.963	16.461	-13.433	-13.433	0.000	0.000	0.000	0.000
68	A	345	HIS	1	0.787	0.858	17.271	13.445	13.445	0.000	0.000	0.000	0.000
69	A	346	TYR	0	0.027	-0.027	10.376	-1.450	-1.450	0.000	0.000	0.000	0.000
70	A	347	TRP	0	0.021	0.028	15.115	0.713	0.713	0.000	0.000	0.000	0.000
71	A	348	GLU	-1	-0.743	-0.851	10.975	-24.799	-24.799	0.000	0.000	0.000	0.000
72	A	349	VAL	0	-0.018	-0.010	15.043	1.368	1.368	0.000	0.000	0.000	0.000
73	A	350	ASP	-1	-0.784	-0.858	15.498	-21.026	-21.026	0.000	0.000	0.000	0.000
74	A	351	VAL	0	-0.029	-0.027	14.854	1.163	1.163	0.000	0.000	0.000	0.000
75	A	352	GLY	0	0.003	0.004	16.076	0.873	0.873	0.000	0.000	0.000	0.000
76	A	353	ASP	-1	-0.878	-0.962	15.692	-16.613	-16.613	0.000	0.000	0.000	0.000
77	A	354	LYS	1	0.812	0.938	17.624	14.034	14.034	0.000	0.000	0.000	0.000
78	A	355	PRO	0	-0.058	-0.019	18.610	-1.039	-1.039	0.000	0.000	0.000	0.000
79	A	356	ARG	1	0.823	0.873	20.136	12.089	12.089	0.000	0.000	0.000	0.000
80	A	357	TRP	0	0.074	0.036	14.657	0.366	0.366	0.000	0.000	0.000	0.000
81	A	358	ALA	0	0.015	-0.002	20.420	-0.474	-0.474	0.000	0.000	0.000	0.000
82	A	359	LEU	0	-0.008	0.003	16.915	0.499	0.499	0.000	0.000	0.000	0.000
83	A	360	GLY	0	0.068	0.017	19.255	-0.566	-0.566	0.000	0.000	0.000	0.000
84	A	361	VAL	0	-0.026	0.005	20.236	0.169	0.169	0.000	0.000	0.000	0.000
85	A	362	ILE	0	-0.019	-0.004	22.965	-0.017	-0.017	0.000	0.000	0.000	0.000
86	A	363	ALA	0	0.015	0.002	26.636	0.070	0.070	0.000	0.000	0.000	0.000
87	A	364	ALA	0	-0.028	-0.024	28.664	0.138	0.138	0.000	0.000	0.000	0.000
88	A	365	GLU	-1	-0.933	-0.960	31.358	-8.410	-8.410	0.000	0.000	0.000	0.000
89	A	366	ALA	0	-0.053	-0.005	30.903	0.165	0.165	0.000	0.000	0.000	0.000
90	A	367	PRO	0	-0.014	0.001	32.929	0.112	0.112	0.000	0.000	0.000	0.000
91	A	368	ARG	1	0.955	0.964	31.727	9.455	9.455	0.000	0.000	0.000	0.000
92	A	369	ARG	1	0.817	0.905	34.462	8.044	8.044	0.000	0.000	0.000	0.000
93	A	370	GLY	0	-0.010	-0.005	37.468	0.041	0.041	0.000	0.000	0.000	0.000
94	A	371	ARG	1	0.901	0.933	34.023	8.687	8.687	0.000	0.000	0.000	0.000
95	A	372	LEU	0	0.037	0.028	30.988	0.089	0.089	0.000	0.000	0.000	0.000
96	A	373	HIS	0	-0.026	-0.015	30.663	-0.297	-0.297	0.000	0.000	0.000	0.000
97	A	374	ALA	0	0.000	-0.003	25.253	0.007	0.007	0.000	0.000	0.000	0.000
98	A	375	VAL	0	-0.010	0.000	25.799	-0.370	-0.370	0.000	0.000	0.000	0.000
99	A	376	PRO	0	0.042	0.015	23.646	0.289	0.289	0.000	0.000	0.000	0.000
100	A	377	SER	0	-0.063	-0.053	26.313	0.365	0.365	0.000	0.000	0.000	0.000
101	A	378	GLN	0	-0.072	-0.041	29.699	0.516	0.516	0.000	0.000	0.000	0.000
102	A	379	GLY	0	0.006	0.008	28.570	0.178	0.178	0.000	0.000	0.000	0.000
103	A	380	LEU	0	-0.015	-0.001	25.968	-0.170	-0.170	0.000	0.000	0.000	0.000
104	A	381	TRP	0	-0.025	-0.012	21.071	-0.056	-0.056	0.000	0.000	0.000	0.000
105	A	382	LEU	0	-0.015	-0.016	20.301	-0.400	-0.400	0.000	0.000	0.000	0.000
106	A	383	LEU	0	-0.009	0.014	13.549	-0.210	-0.210	0.000	0.000	0.000	0.000
107	A	384	GLY	0	0.019	-0.001	17.892	0.532	0.532	0.000	0.000	0.000	0.000
108	A	385	LEU	0	-0.068	-0.014	14.583	-1.122	-1.122	0.000	0.000	0.000	0.000
109	A	386	ARG	1	0.856	0.892	17.923	15.341	15.341	0.000	0.000	0.000	0.000
110	A	387	GLU	-1	-0.846	-0.940	19.100	-14.092	-14.092	0.000	0.000	0.000	0.000
111	A	388	GLY	0	-0.030	-0.020	18.023	-0.118	-0.118	0.000	0.000	0.000	0.000
112	A	389	LYS	1	0.847	0.916	15.014	16.239	16.239	0.000	0.000	0.000	0.000
113	A	390	ILE	0	-0.018	0.009	14.710	-1.049	-1.049	0.000	0.000	0.000	0.000
114	A	391	LEU	0	0.040	0.035	11.028	0.657	0.657	0.000	0.000	0.000	0.000
115	A	392	GLU	-1	-0.812	-0.894	14.888	-14.966	-14.966	0.000	0.000	0.000	0.000
116	A	393	ALA	0	0.023	0.016	16.243	0.002	0.002	0.000	0.000	0.000	0.000
117	A	394	HIS	0	-0.023	-0.011	17.978	0.990	0.990	0.000	0.000	0.000	0.000
118	A	395	VAL	0	-0.017	-0.019	19.742	0.185	0.185	0.000	0.000	0.000	0.000
119	A	396	GLU	-1	-0.753	-0.846	22.477	-10.797	-10.797	0.000	0.000	0.000	0.000
120	A	397	ALA	0	-0.026	-0.014	25.031	0.116	0.116	0.000	0.000	0.000	0.000
121	A	398	LYS	1	0.927	0.963	27.001	10.622	10.622	0.000	0.000	0.000	0.000
122	A	399	GLU	-1	-0.962	-0.987	24.809	-11.407	-11.407	0.000	0.000	0.000	0.000
123	A	400	PRO	0	0.010	0.020	21.302	-0.214	-0.214	0.000	0.000	0.000	0.000
124	A	401	ARG	1	0.950	0.986	16.614	16.746	16.746	0.000	0.000	0.000	0.000
125	A	402	ALA	0	0.036	0.019	16.937	-0.844	-0.844	0.000	0.000	0.000	0.000
126	A	403	LEU	0	-0.037	-0.021	11.759	-0.309	-0.309	0.000	0.000	0.000	0.000
127	A	404	ARG	1	0.906	0.945	8.908	24.374	24.374	0.000	0.000	0.000	0.000
128	A	405	SER	0	0.008	0.040	9.108	-1.241	-1.241	0.000	0.000	0.000	0.000
129	A	406	PRO	0	-0.006	-0.017	4.447	-1.017	-0.932	-0.001	-0.001	-0.082	0.000
130	A	407	GLU	-1	-0.803	-0.900	1.823	-118.624	-119.280	15.026	-7.983	-6.388	-0.115
131	A	408	ARG	1	0.796	0.850	3.265	58.607	58.859	0.003	-0.038	-0.218	0.000
132	A	409	ARG	1	0.829	0.915	7.805	18.114	18.114	0.000	0.000	0.000	0.000
133	A	410	PRO	0	0.023	0.027	8.366	0.810	0.810	0.000	0.000	0.000	0.000
134	A	411	THR	0	-0.043	-0.020	10.004	2.866	2.866	0.000	0.000	0.000	0.000
135	A	412	ARG	1	0.845	0.896	11.484	23.185	23.185	0.000	0.000	0.000	0.000
136	A	413	ILE	0	-0.037	0.000	11.065	-2.706	-2.706	0.000	0.000	0.000	0.000
137	A	414	GLY	0	0.036	0.020	11.051	1.702	1.702	0.000	0.000	0.000	0.000
138	A	415	LEU	0	-0.057	-0.028	11.999	-0.836	-0.836	0.000	0.000	0.000	0.000
139	A	416	TYR	0	0.029	0.008	11.671	0.507	0.507	0.000	0.000	0.000	0.000
140	A	417	LEU	0	-0.017	-0.007	13.692	0.098	0.098	0.000	0.000	0.000	0.000
141	A	418	SER	0	0.000	-0.028	16.550	0.530	0.530	0.000	0.000	0.000	0.000
142	A	419	PHE	0	-0.021	-0.008	18.239	0.144	0.144	0.000	0.000	0.000	0.000
143	A	420	GLY	0	-0.044	-0.015	21.316	0.329	0.329	0.000	0.000	0.000	0.000
144	A	421	ASP	-1	-0.870	-0.904	17.103	-14.533	-14.533	0.000	0.000	0.000	0.000
145	A	422	GLY	0	-0.082	-0.027	19.662	-0.072	-0.072	0.000	0.000	0.000	0.000
146	A	423	VAL	0	0.013	0.001	14.782	-0.364	-0.364	0.000	0.000	0.000	0.000
147	A	424	LEU	0	0.022	0.012	16.181	0.288	0.288	0.000	0.000	0.000	0.000
148	A	425	SER	0	-0.033	-0.025	10.995	0.189	0.189	0.000	0.000	0.000	0.000
149	A	426	PHE	0	0.006	0.001	11.987	0.392	0.392	0.000	0.000	0.000	0.000
150	A	427	TYR	0	0.005	-0.012	6.016	-1.529	-1.529	0.000	0.000	0.000	0.000
151	A	428	ASP	-1	-0.801	-0.874	6.220	-39.249	-39.249	0.000	0.000	0.000	0.000
152	A	429	ALA	0	-0.005	-0.033	6.460	-4.623	-4.623	0.000	0.000	0.000	0.000
153	A	430	SER	0	-0.015	-0.037	7.577	3.722	3.722	0.000	0.000	0.000	0.000
154	A	431	ASP	-1	-0.821	-0.869	4.314	-48.392	-48.206	-0.001	-0.022	-0.163	0.000
155	A	432	ALA	0	0.028	-0.001	7.106	-0.373	-0.373	0.000	0.000	0.000	0.000
156	A	433	ASP	-1	-0.855	-0.916	7.255	-29.664	-29.664	0.000	0.000	0.000	0.000
157	A	434	ALA	0	-0.041	-0.034	2.288	-3.179	-2.805	1.042	-0.425	-0.991	-0.002
158	A	435	LEU	0	0.005	0.029	2.590	1.602	2.711	0.226	-0.401	-0.934	-0.004
159	A	436	VAL	0	-0.027	-0.019	2.215	-13.423	-9.473	5.030	-2.687	-6.294	-0.020
160	A	437	PRO	0	-0.002	0.012	3.709	5.037	5.371	0.008	-0.020	-0.322	0.000
161	A	438	LEU	0	-0.040	-0.008	6.652	-2.097	-2.097	0.000	0.000	0.000	0.000
162	A	439	PHE	0	-0.015	-0.031	9.434	1.589	1.589	0.000	0.000	0.000	0.000
163	A	440	ALA	0	-0.004	-0.002	12.635	-0.520	-0.520	0.000	0.000	0.000	0.000
164	A	441	PHE	0	-0.020	0.006	14.615	0.486	0.486	0.000	0.000	0.000	0.000
165	A	442	HIS	0	0.034	-0.014	14.543	0.318	0.318	0.000	0.000	0.000	0.000
166	A	443	GLU	-1	-0.871	-0.896	19.316	-11.878	-11.878	0.000	0.000	0.000	0.000
167	A	444	ARG	1	0.983	0.975	22.344	10.305	10.305	0.000	0.000	0.000	0.000
168	A	445	LEU	0	0.027	0.020	19.876	0.217	0.217	0.000	0.000	0.000	0.000
169	A	446	PRO	0	-0.041	-0.003	24.393	0.264	0.264	0.000	0.000	0.000	0.000
170	A	447	ARG	1	0.831	0.938	26.548	9.501	9.501	0.000	0.000	0.000	0.000
171	A	448	PRO	0	0.011	-0.016	27.890	0.286	0.286	0.000	0.000	0.000	0.000
172	A	449	VAL	0	0.008	-0.008	23.282	0.063	0.063	0.000	0.000	0.000	0.000
173	A	450	TYR	0	-0.017	-0.022	26.083	0.126	0.126	0.000	0.000	0.000	0.000
174	A	451	PRO	0	0.029	0.023	21.596	-0.219	-0.219	0.000	0.000	0.000	0.000
175	A	452	PHE	0	-0.002	-0.013	22.800	0.560	0.560	0.000	0.000	0.000	0.000
176	A	453	PHE	0	-0.009	-0.018	20.597	-0.834	-0.834	0.000	0.000	0.000	0.000
177	A	454	ASP	-1	-0.798	-0.895	23.726	-11.370	-11.370	0.000	0.000	0.000	0.000
178	A	455	VAL	0	0.000	-0.010	23.950	-0.693	-0.693	0.000	0.000	0.000	0.000
179	A	456	CYS	0	-0.074	-0.050	25.239	-0.274	-0.274	0.000	0.000	0.000	0.000
180	A	457	TRP	0	0.021	0.018	27.343	0.234	0.234	0.000	0.000	0.000	0.000
181	A	458	HIS	0	0.076	0.044	28.310	-0.538	-0.538	0.000	0.000	0.000	0.000
182	A	459	ASP	-1	-0.814	-0.877	26.752	-11.837	-11.837	0.000	0.000	0.000	0.000
183	A	460	LYS	1	0.902	0.938	29.954	9.097	9.097	0.000	0.000	0.000	0.000
184	A	461	GLY	0	0.026	0.015	30.788	0.092	0.092	0.000	0.000	0.000	0.000
185	A	462	LYS	1	0.898	0.957	26.408	10.502	10.502	0.000	0.000	0.000	0.000
186	A	463	ASN	0	0.012	-0.010	23.770	-1.094	-1.094	0.000	0.000	0.000	0.000
187	A	464	ALA	0	0.009	0.001	25.892	0.109	0.109	0.000	0.000	0.000	0.000
188	A	465	GLN	0	-0.008	-0.004	21.886	0.597	0.597	0.000	0.000	0.000	0.000
189	A	466	PRO	0	0.016	0.010	23.379	0.074	0.074	0.000	0.000	0.000	0.000
190	A	467	LEU	0	-0.024	0.003	20.524	-0.732	-0.732	0.000	0.000	0.000	0.000
191	A	468	LEU	0	-0.017	-0.030	20.521	0.845	0.845	0.000	0.000	0.000	0.000
192	A	469	LEU	0	-0.016	0.006	19.693	-0.923	-0.923	0.000	0.000	0.000	0.000
193	A	470	VAL	0	-0.046	-0.014	15.101	0.726	0.726	0.000	0.000	0.000	0.000

Top

Graph

Manual

About

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