FMO DATABASE

FMODB ID: JQRR9

Calculation Name: 1YK9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1YK9

Chain ID: A

ChEMBL ID:

UniProt ID: P9WQ35

Base Structure: X-ray

Registration Date: 2023-09-23

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	184
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1836033.637298
FMO2-HF: Nuclear repulsion	1765062.066326
FMO2-HF: Total energy	-70971.570972
FMO2-MP2: Total energy	-71179.14005

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:245:ASP)

Summations of interaction energy for fragment #1(A:245:ASP)

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.
24.874	31.787	3.823	-4.9	-5.834	0.038

Interaction energy analysis for fragmet #1(A:245:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.931 / q_NPA : -0.966

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	247	TYR	0	-0.021	-0.017	3.811	-1.258	1.248	-0.029	-1.305	-1.172	0.007
4	A	248	ASP	-1	-0.885	-0.966	6.666	28.959	28.959	0.000	0.000	0.000	0.000
5	A	249	GLU	-1	-0.808	-0.857	10.132	16.307	16.307	0.000	0.000	0.000	0.000
6	A	250	ALA	0	-0.019	-0.001	10.588	0.233	0.233	0.000	0.000	0.000	0.000
7	A	251	SER	0	0.029	-0.001	12.582	-1.039	-1.039	0.000	0.000	0.000	0.000
8	A	252	VAL	0	-0.044	-0.035	14.351	1.084	1.084	0.000	0.000	0.000	0.000
9	A	253	LEU	0	0.003	0.008	16.055	-0.984	-0.984	0.000	0.000	0.000	0.000
10	A	254	PHE	0	-0.003	-0.015	18.709	0.843	0.843	0.000	0.000	0.000	0.000
11	A	255	ALA	0	0.011	0.002	21.100	-0.672	-0.672	0.000	0.000	0.000	0.000
12	A	256	ASP	-1	-0.804	-0.911	23.971	12.031	12.031	0.000	0.000	0.000	0.000
13	A	257	ILE	0	-0.053	-0.002	26.707	-0.455	-0.455	0.000	0.000	0.000	0.000
14	A	258	VAL	0	0.049	0.020	30.414	-0.057	-0.057	0.000	0.000	0.000	0.000
15	A	259	GLY	0	-0.090	-0.048	32.929	-0.270	-0.270	0.000	0.000	0.000	0.000
16	A	260	PHE	0	0.019	0.003	31.264	-0.189	-0.189	0.000	0.000	0.000	0.000
17	A	261	THR	0	-0.060	-0.039	33.847	-0.079	-0.079	0.000	0.000	0.000	0.000
18	A	262	GLU	-1	-0.862	-0.925	34.827	9.098	9.098	0.000	0.000	0.000	0.000
19	A	263	ARG	1	0.872	0.941	36.991	-8.571	-8.571	0.000	0.000	0.000	0.000
20	A	264	ALA	0	0.047	0.016	40.211	-0.108	-0.108	0.000	0.000	0.000	0.000
21	A	265	SER	0	-0.037	-0.011	40.244	-0.200	-0.200	0.000	0.000	0.000	0.000
22	A	266	SER	0	0.034	0.011	42.649	0.014	0.014	0.000	0.000	0.000	0.000
23	A	267	THR	0	-0.001	0.006	38.541	0.098	0.098	0.000	0.000	0.000	0.000
24	A	268	ALA	0	-0.018	-0.007	40.801	-0.161	-0.161	0.000	0.000	0.000	0.000
25	A	269	PRO	0	0.015	0.007	39.502	0.178	0.178	0.000	0.000	0.000	0.000
26	A	270	ALA	0	0.001	0.001	39.663	0.153	0.153	0.000	0.000	0.000	0.000
27	A	271	ASP	-1	-0.890	-0.936	40.905	7.398	7.398	0.000	0.000	0.000	0.000
28	A	272	LEU	0	-0.027	-0.045	37.949	0.165	0.165	0.000	0.000	0.000	0.000
29	A	273	VAL	0	-0.030	-0.014	34.033	0.022	0.022	0.000	0.000	0.000	0.000
30	A	274	ARG	1	0.989	1.002	34.342	-8.552	-8.552	0.000	0.000	0.000	0.000
31	A	275	PHE	0	-0.038	-0.030	35.081	0.106	0.106	0.000	0.000	0.000	0.000
32	A	276	LEU	0	0.006	0.010	33.020	0.027	0.027	0.000	0.000	0.000	0.000
33	A	277	ASP	-1	-0.828	-0.930	30.439	10.519	10.519	0.000	0.000	0.000	0.000
34	A	278	ARG	1	0.895	0.954	30.421	-8.395	-8.395	0.000	0.000	0.000	0.000
35	A	279	LEU	0	-0.028	0.001	31.938	0.012	0.012	0.000	0.000	0.000	0.000
36	A	280	TYR	0	0.011	-0.002	25.683	0.120	0.120	0.000	0.000	0.000	0.000
37	A	281	SER	0	0.003	0.002	26.674	0.317	0.317	0.000	0.000	0.000	0.000
38	A	282	ALA	0	0.010	0.013	28.530	0.055	0.055	0.000	0.000	0.000	0.000
39	A	283	PHE	0	-0.042	-0.029	25.083	0.003	0.003	0.000	0.000	0.000	0.000
40	A	284	ASP	-1	-0.786	-0.886	22.849	14.117	14.117	0.000	0.000	0.000	0.000
41	A	285	GLU	-1	-0.965	-0.979	23.807	11.001	11.001	0.000	0.000	0.000	0.000
42	A	286	LEU	0	-0.062	-0.027	26.393	-0.098	-0.098	0.000	0.000	0.000	0.000
43	A	287	VAL	0	-0.025	0.002	19.629	0.125	0.125	0.000	0.000	0.000	0.000
44	A	288	ASP	-1	-0.944	-0.975	21.762	14.330	14.330	0.000	0.000	0.000	0.000
45	A	289	GLN	0	-0.032	-0.007	21.752	-0.359	-0.359	0.000	0.000	0.000	0.000
46	A	290	HIS	0	0.004	-0.007	19.370	0.278	0.278	0.000	0.000	0.000	0.000
47	A	291	GLY	0	-0.073	-0.040	15.532	0.425	0.425	0.000	0.000	0.000	0.000
48	A	292	LEU	0	-0.033	-0.014	15.302	0.859	0.859	0.000	0.000	0.000	0.000
49	A	293	GLU	-1	-0.845	-0.934	13.483	19.132	19.132	0.000	0.000	0.000	0.000
50	A	294	LYS	1	0.821	0.917	14.892	-14.207	-14.207	0.000	0.000	0.000	0.000
51	A	295	ILE	0	-0.041	-0.019	10.663	1.387	1.387	0.000	0.000	0.000	0.000
52	A	296	GLU	-1	-0.782	-0.870	13.113	22.768	22.768	0.000	0.000	0.000	0.000
53	A	297	VAL	0	0.020	0.003	15.258	-0.698	-0.698	0.000	0.000	0.000	0.000
54	A	298	SER	0	-0.070	-0.026	18.982	0.003	0.003	0.000	0.000	0.000	0.000
55	A	299	GLY	0	0.005	-0.013	21.232	-0.334	-0.334	0.000	0.000	0.000	0.000
56	A	300	ASP	-1	-0.889	-0.931	24.547	11.751	11.751	0.000	0.000	0.000	0.000
57	A	301	SER	0	-0.069	-0.018	21.960	0.183	0.183	0.000	0.000	0.000	0.000
58	A	302	TYR	0	0.027	0.000	21.194	0.536	0.536	0.000	0.000	0.000	0.000
59	A	303	MET	0	-0.028	-0.008	14.567	0.239	0.239	0.000	0.000	0.000	0.000
60	A	304	VAL	0	0.035	0.025	16.423	0.839	0.839	0.000	0.000	0.000	0.000
61	A	305	VAL	0	-0.010	-0.001	10.837	-0.396	-0.396	0.000	0.000	0.000	0.000
62	A	306	SER	0	0.075	0.021	13.839	-0.422	-0.422	0.000	0.000	0.000	0.000
63	A	307	GLY	0	-0.057	-0.027	9.660	-0.225	-0.225	0.000	0.000	0.000	0.000
64	A	308	VAL	0	0.001	0.012	8.172	3.621	3.621	0.000	0.000	0.000	0.000
65	A	309	PRO	0	0.043	0.007	6.956	-0.304	-0.304	0.000	0.000	0.000	0.000
66	A	310	ARG	1	0.887	0.955	8.014	-19.634	-19.634	0.000	0.000	0.000	0.000
67	A	311	PRO	0	0.073	0.047	9.365	-1.407	-1.407	0.000	0.000	0.000	0.000
68	A	312	ARG	1	0.948	0.951	11.956	-19.018	-19.018	0.000	0.000	0.000	0.000
69	A	313	PRO	0	0.046	0.004	15.671	0.384	0.384	0.000	0.000	0.000	0.000
70	A	314	ASP	-1	-0.938	-0.959	17.771	14.323	14.323	0.000	0.000	0.000	0.000
71	A	315	HIS	0	0.029	0.027	15.109	-0.111	-0.111	0.000	0.000	0.000	0.000
72	A	316	THR	0	0.002	-0.008	17.060	-0.091	-0.091	0.000	0.000	0.000	0.000
73	A	317	GLN	0	-0.011	-0.014	19.512	-0.237	-0.237	0.000	0.000	0.000	0.000
74	A	318	ALA	0	0.034	0.039	18.553	-0.438	-0.438	0.000	0.000	0.000	0.000
75	A	319	LEU	0	0.019	0.002	16.823	-0.128	-0.128	0.000	0.000	0.000	0.000
76	A	320	ALA	0	-0.039	-0.007	21.027	-0.452	-0.452	0.000	0.000	0.000	0.000
77	A	321	ASP	-1	-0.839	-0.927	24.235	11.684	11.684	0.000	0.000	0.000	0.000
78	A	322	PHE	0	0.053	0.043	22.290	-0.249	-0.249	0.000	0.000	0.000	0.000
79	A	323	ALA	0	0.005	-0.006	24.461	-0.172	-0.172	0.000	0.000	0.000	0.000
80	A	324	LEU	0	-0.080	-0.036	25.898	-0.441	-0.441	0.000	0.000	0.000	0.000
81	A	325	ASP	-1	-0.815	-0.918	27.915	9.943	9.943	0.000	0.000	0.000	0.000
82	A	326	MET	0	-0.052	-0.016	25.173	-0.073	-0.073	0.000	0.000	0.000	0.000
83	A	327	THR	0	-0.030	-0.022	28.351	-0.172	-0.172	0.000	0.000	0.000	0.000
84	A	328	ASN	0	-0.094	-0.035	31.882	-0.551	-0.551	0.000	0.000	0.000	0.000
85	A	329	VAL	0	0.071	0.036	30.220	-0.318	-0.318	0.000	0.000	0.000	0.000
86	A	330	ALA	0	-0.012	0.012	31.654	-0.262	-0.262	0.000	0.000	0.000	0.000
87	A	331	ALA	0	-0.056	-0.044	33.550	-0.157	-0.157	0.000	0.000	0.000	0.000
88	A	332	GLN	0	-0.028	-0.011	36.829	-0.440	-0.440	0.000	0.000	0.000	0.000
89	A	333	LEU	0	0.007	0.016	35.764	-0.242	-0.242	0.000	0.000	0.000	0.000
90	A	334	LYS	1	0.798	0.888	38.831	-8.073	-8.073	0.000	0.000	0.000	0.000
91	A	335	ASP	-1	-0.897	-0.910	41.912	6.790	6.790	0.000	0.000	0.000	0.000
92	A	336	PRO	0	0.018	-0.007	42.942	0.093	0.093	0.000	0.000	0.000	0.000
93	A	337	ARG	1	0.929	0.939	42.755	-7.056	-7.056	0.000	0.000	0.000	0.000
94	A	338	GLY	0	0.081	0.056	42.867	0.146	0.146	0.000	0.000	0.000	0.000
95	A	339	ASN	0	-0.068	-0.033	38.554	0.134	0.134	0.000	0.000	0.000	0.000
96	A	340	PRO	0	0.006	0.005	39.359	0.021	0.021	0.000	0.000	0.000	0.000
97	A	341	VAL	0	0.068	0.021	34.403	0.107	0.107	0.000	0.000	0.000	0.000
98	A	342	PRO	0	-0.066	-0.017	35.298	0.016	0.016	0.000	0.000	0.000	0.000
99	A	343	LEU	0	0.037	0.003	28.112	0.133	0.133	0.000	0.000	0.000	0.000
100	A	344	ARG	1	0.801	0.901	28.538	-11.094	-11.094	0.000	0.000	0.000	0.000
101	A	345	VAL	0	0.007	0.000	24.569	0.437	0.437	0.000	0.000	0.000	0.000
102	A	346	GLY	0	0.031	0.032	24.236	-0.433	-0.433	0.000	0.000	0.000	0.000
103	A	347	LEU	0	-0.012	-0.015	20.604	0.691	0.691	0.000	0.000	0.000	0.000
104	A	348	ALA	0	0.015	-0.010	18.581	-0.380	-0.380	0.000	0.000	0.000	0.000
105	A	349	THR	0	-0.038	-0.026	16.383	0.964	0.964	0.000	0.000	0.000	0.000
106	A	350	GLY	0	0.032	0.016	14.938	-0.925	-0.925	0.000	0.000	0.000	0.000
107	A	351	PRO	0	0.004	0.016	10.845	0.887	0.887	0.000	0.000	0.000	0.000
108	A	352	VAL	0	-0.035	-0.033	8.080	-0.725	-0.725	0.000	0.000	0.000	0.000
109	A	353	VAL	0	-0.004	0.007	3.612	1.109	1.207	0.008	-0.045	-0.061	0.000
110	A	354	ALA	0	-0.023	-0.010	2.504	-7.168	-5.684	2.900	-1.933	-2.450	0.018
111	A	355	GLY	0	-0.004	-0.004	3.613	1.986	2.607	0.029	-0.352	-0.298	-0.001
112	A	356	VAL	0	-0.025	-0.017	2.745	-0.516	1.603	0.916	-1.265	-1.771	0.014
113	A	357	VAL	0	-0.012	0.011	5.435	1.092	1.177	-0.001	0.000	-0.082	0.000
114	A	358	GLY	0	0.042	0.027	8.208	-2.390	-2.390	0.000	0.000	0.000	0.000
115	A	359	SER	0	-0.009	-0.020	9.828	-2.953	-2.953	0.000	0.000	0.000	0.000
116	A	360	ARG	1	0.994	1.016	11.569	-22.863	-22.863	0.000	0.000	0.000	0.000
117	A	361	ARG	1	0.877	0.902	13.968	-18.632	-18.632	0.000	0.000	0.000	0.000
118	A	362	PHE	0	0.038	0.035	12.872	1.774	1.774	0.000	0.000	0.000	0.000
119	A	363	ARG	1	0.814	0.887	11.307	-24.381	-24.381	0.000	0.000	0.000	0.000
120	A	364	TYR	0	0.038	0.023	7.499	2.746	2.746	0.000	0.000	0.000	0.000
121	A	365	CYS	0	-0.070	-0.043	7.311	3.913	3.913	0.000	0.000	0.000	0.000
122	A	366	VAL	0	0.071	0.025	8.198	3.200	3.200	0.000	0.000	0.000	0.000
123	A	367	TRP	0	-0.016	0.000	8.280	-3.583	-3.583	0.000	0.000	0.000	0.000
124	A	368	GLY	0	0.064	0.028	8.656	2.275	2.275	0.000	0.000	0.000	0.000
125	A	369	ASP	-1	-0.901	-0.949	10.817	15.480	15.480	0.000	0.000	0.000	0.000
126	A	370	ALA	0	0.028	0.014	13.483	-1.200	-1.200	0.000	0.000	0.000	0.000
127	A	371	VAL	0	0.036	0.006	11.504	-1.021	-1.021	0.000	0.000	0.000	0.000
128	A	372	ASN	0	-0.004	0.005	14.682	-1.401	-1.401	0.000	0.000	0.000	0.000
129	A	373	VAL	0	-0.054	-0.044	16.984	-1.174	-1.174	0.000	0.000	0.000	0.000
130	A	374	ALA	0	0.063	0.038	17.963	-0.756	-0.756	0.000	0.000	0.000	0.000
131	A	375	SER	0	0.019	0.025	19.800	-0.598	-0.598	0.000	0.000	0.000	0.000
132	A	376	ARG	1	0.880	0.948	20.273	-14.764	-14.764	0.000	0.000	0.000	0.000
133	A	377	MET	0	-0.053	0.003	23.167	-0.776	-0.776	0.000	0.000	0.000	0.000
134	A	378	GLU	-1	-0.694	-0.830	24.287	11.789	11.789	0.000	0.000	0.000	0.000
135	A	379	SER	0	-0.068	-0.038	25.719	-0.460	-0.460	0.000	0.000	0.000	0.000
136	A	380	THR	0	-0.129	-0.071	27.859	-0.543	-0.543	0.000	0.000	0.000	0.000
137	A	381	ASP	-1	-0.815	-0.903	29.559	10.291	10.291	0.000	0.000	0.000	0.000
138	A	382	SER	0	-0.088	-0.050	31.468	-0.336	-0.336	0.000	0.000	0.000	0.000
139	A	383	VAL	0	-0.046	-0.045	34.537	0.142	0.142	0.000	0.000	0.000	0.000
140	A	384	GLY	0	-0.006	0.023	33.625	-0.097	-0.097	0.000	0.000	0.000	0.000
141	A	385	GLN	0	-0.018	-0.016	32.504	-0.070	-0.070	0.000	0.000	0.000	0.000
142	A	386	ILE	0	0.041	0.023	26.532	0.194	0.194	0.000	0.000	0.000	0.000
143	A	387	GLN	0	-0.021	-0.018	27.257	-0.555	-0.555	0.000	0.000	0.000	0.000
144	A	388	VAL	0	-0.039	-0.034	24.933	0.647	0.647	0.000	0.000	0.000	0.000
145	A	389	PRO	0	0.000	0.010	22.158	-0.438	-0.438	0.000	0.000	0.000	0.000
146	A	390	ASP	-1	-0.768	-0.932	25.289	10.910	10.910	0.000	0.000	0.000	0.000
147	A	391	GLU	-1	-0.899	-0.939	20.416	13.451	13.451	0.000	0.000	0.000	0.000
148	A	392	VAL	0	-0.013	-0.026	20.834	0.147	0.147	0.000	0.000	0.000	0.000
149	A	393	TYR	0	-0.055	-0.003	23.128	-0.244	-0.244	0.000	0.000	0.000	0.000
150	A	394	GLU	-1	-0.903	-0.943	24.528	10.474	10.474	0.000	0.000	0.000	0.000
151	A	395	ARG	1	0.707	0.837	17.825	-15.209	-15.209	0.000	0.000	0.000	0.000
152	A	396	LEU	0	-0.012	-0.009	24.104	0.181	0.181	0.000	0.000	0.000	0.000
153	A	397	LYS	1	0.897	0.925	22.275	-12.792	-12.792	0.000	0.000	0.000	0.000
154	A	398	ASP	-1	-0.878	-0.930	28.524	9.232	9.232	0.000	0.000	0.000	0.000
155	A	399	ASP	-1	-0.865	-0.923	29.096	9.864	9.864	0.000	0.000	0.000	0.000
156	A	400	PHE	0	-0.061	-0.047	26.186	0.110	0.110	0.000	0.000	0.000	0.000
157	A	401	VAL	0	-0.018	0.003	30.906	-0.194	-0.194	0.000	0.000	0.000	0.000
158	A	402	LEU	0	0.019	0.004	28.040	0.164	0.164	0.000	0.000	0.000	0.000
159	A	403	ARG	1	0.890	0.945	32.680	-8.347	-8.347	0.000	0.000	0.000	0.000
160	A	404	GLU	-1	-0.900	-0.954	33.969	8.724	8.724	0.000	0.000	0.000	0.000
161	A	405	ARG	1	0.908	0.976	32.059	-9.600	-9.600	0.000	0.000	0.000	0.000
162	A	406	GLY	0	0.013	-0.004	33.791	-0.293	-0.293	0.000	0.000	0.000	0.000
163	A	407	HIS	0	-0.028	-0.008	32.517	0.356	0.356	0.000	0.000	0.000	0.000
164	A	408	ILE	0	0.026	-0.014	32.440	-0.220	-0.220	0.000	0.000	0.000	0.000
165	A	409	ASN	0	-0.014	-0.013	33.033	-0.168	-0.168	0.000	0.000	0.000	0.000
166	A	410	VAL	0	0.010	0.011	26.532	0.283	0.283	0.000	0.000	0.000	0.000
167	A	411	LYS	1	0.966	0.970	28.230	-9.953	-9.953	0.000	0.000	0.000	0.000
168	A	412	GLY	0	-0.002	0.008	24.229	0.067	0.067	0.000	0.000	0.000	0.000
169	A	413	LYS	1	0.909	0.949	19.313	-14.364	-14.364	0.000	0.000	0.000	0.000
170	A	414	GLY	0	0.019	0.027	25.227	-0.045	-0.045	0.000	0.000	0.000	0.000
171	A	415	VAL	0	-0.009	-0.010	27.942	-0.391	-0.391	0.000	0.000	0.000	0.000
172	A	416	MET	0	-0.077	-0.006	28.426	0.325	0.325	0.000	0.000	0.000	0.000
173	A	417	ARG	1	0.866	0.914	23.438	-12.141	-12.141	0.000	0.000	0.000	0.000
174	A	418	THR	0	0.014	0.023	29.578	-0.063	-0.063	0.000	0.000	0.000	0.000
175	A	419	TRP	0	0.011	0.016	25.290	0.534	0.534	0.000	0.000	0.000	0.000
176	A	420	TYR	0	0.043	0.002	28.928	-0.521	-0.521	0.000	0.000	0.000	0.000
177	A	421	LEU	0	0.011	0.020	29.808	0.252	0.252	0.000	0.000	0.000	0.000
178	A	422	ILE	0	0.010	0.010	27.488	-0.281	-0.281	0.000	0.000	0.000	0.000
179	A	423	GLY	0	-0.010	0.006	30.581	-0.094	-0.094	0.000	0.000	0.000	0.000
180	A	424	ARG	1	0.921	0.935	32.673	-8.537	-8.537	0.000	0.000	0.000	0.000
181	A	425	LYS	1	0.896	0.945	26.931	-11.064	-11.064	0.000	0.000	0.000	0.000
182	A	426	VAL	0	-0.072	-0.029	31.873	-0.301	-0.301	0.000	0.000	0.000	0.000
183	A	427	ALA	0	0.029	0.014	33.230	0.197	0.197	0.000	0.000	0.000	0.000
184	A	428	ALA	0	-0.013	0.004	35.344	-0.315	-0.315	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:245:ASP)