FMO DATABASE

FMODB ID: NN77Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1833761.206525
FMO2-HF: Nuclear repulsion	1762791.273497
FMO2-HF: Total energy	-70969.933027
FMO2-MP2: Total energy	-71177.656343

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.
30.286	37.656	3.19	-4.962	-5.594	0.035

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 : -0.964

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	-0.034	-0.018	3.811	-0.861	1.605	-0.029	-1.298	-1.138	0.006
4	A	248	ASP	-1	-0.888	-0.962	6.491	28.824	28.824	0.000	0.000	0.000	0.000
5	A	249	GLU	-1	-0.940	-0.973	10.047	17.581	17.581	0.000	0.000	0.000	0.000
6	A	250	ALA	0	0.008	0.017	10.609	0.256	0.256	0.000	0.000	0.000	0.000
7	A	251	SER	0	0.020	0.009	12.571	-1.036	-1.036	0.000	0.000	0.000	0.000
8	A	252	VAL	0	-0.057	-0.042	14.370	1.070	1.070	0.000	0.000	0.000	0.000
9	A	253	LEU	0	0.019	0.016	16.034	-0.996	-0.996	0.000	0.000	0.000	0.000
10	A	254	PHE	0	-0.011	-0.020	18.686	0.898	0.898	0.000	0.000	0.000	0.000
11	A	255	ALA	0	0.007	0.000	21.073	-0.680	-0.680	0.000	0.000	0.000	0.000
12	A	256	ASP	-1	-0.825	-0.920	23.998	12.313	12.313	0.000	0.000	0.000	0.000
13	A	257	ILE	0	-0.036	0.014	26.730	-0.469	-0.469	0.000	0.000	0.000	0.000
14	A	258	VAL	0	0.008	0.014	30.440	-0.020	-0.020	0.000	0.000	0.000	0.000
15	A	259	GLY	0	-0.081	-0.057	32.942	-0.263	-0.263	0.000	0.000	0.000	0.000
16	A	260	PHE	0	0.036	0.016	30.991	-0.208	-0.208	0.000	0.000	0.000	0.000
17	A	261	THR	0	-0.051	-0.033	33.870	-0.069	-0.069	0.000	0.000	0.000	0.000
18	A	262	GLU	-1	-0.851	-0.920	34.967	9.200	9.200	0.000	0.000	0.000	0.000
19	A	263	ARG	1	0.870	0.938	37.175	-8.594	-8.594	0.000	0.000	0.000	0.000
20	A	264	ALA	0	0.039	0.012	40.220	-0.111	-0.111	0.000	0.000	0.000	0.000
21	A	265	SER	0	-0.029	-0.009	40.790	-0.113	-0.113	0.000	0.000	0.000	0.000
22	A	266	SER	0	0.028	0.009	42.659	0.004	0.004	0.000	0.000	0.000	0.000
23	A	267	THR	0	-0.007	0.004	38.576	0.101	0.101	0.000	0.000	0.000	0.000
24	A	268	ALA	0	-0.012	-0.006	40.819	-0.165	-0.165	0.000	0.000	0.000	0.000
25	A	269	PRO	0	0.013	0.008	39.540	0.182	0.182	0.000	0.000	0.000	0.000
26	A	270	ALA	0	0.003	0.004	39.705	0.151	0.151	0.000	0.000	0.000	0.000
27	A	271	ASP	-1	-0.906	-0.937	41.050	7.368	7.368	0.000	0.000	0.000	0.000
28	A	272	LEU	0	0.002	-0.035	37.528	0.166	0.166	0.000	0.000	0.000	0.000
29	A	273	VAL	0	-0.019	-0.015	34.070	0.029	0.029	0.000	0.000	0.000	0.000
30	A	274	ARG	1	0.977	0.997	34.389	-8.598	-8.598	0.000	0.000	0.000	0.000
31	A	275	PHE	0	-0.040	-0.027	35.145	0.097	0.097	0.000	0.000	0.000	0.000
32	A	276	LEU	0	0.008	0.002	33.020	0.031	0.031	0.000	0.000	0.000	0.000
33	A	277	ASP	-1	-0.847	-0.931	30.493	10.656	10.656	0.000	0.000	0.000	0.000
34	A	278	ARG	1	0.911	0.955	30.490	-8.454	-8.454	0.000	0.000	0.000	0.000
35	A	279	LEU	0	-0.022	0.007	32.035	0.023	0.023	0.000	0.000	0.000	0.000
36	A	280	TYR	0	-0.005	-0.022	25.694	0.218	0.218	0.000	0.000	0.000	0.000
37	A	281	SER	0	-0.059	-0.015	26.753	0.315	0.315	0.000	0.000	0.000	0.000
38	A	282	ALA	0	0.059	0.036	28.624	0.009	0.009	0.000	0.000	0.000	0.000
39	A	283	PHE	0	-0.062	-0.035	25.079	-0.012	-0.012	0.000	0.000	0.000	0.000
40	A	284	ASP	-1	-0.904	-0.965	23.203	12.908	12.908	0.000	0.000	0.000	0.000
41	A	285	GLU	-1	-0.931	-0.962	23.814	10.961	10.961	0.000	0.000	0.000	0.000
42	A	286	LEU	0	-0.099	-0.043	26.405	-0.118	-0.118	0.000	0.000	0.000	0.000
43	A	287	VAL	0	-0.034	-0.005	19.703	0.148	0.148	0.000	0.000	0.000	0.000
44	A	288	ASP	-1	-0.912	-0.964	21.775	14.257	14.257	0.000	0.000	0.000	0.000
45	A	289	GLN	0	-0.036	-0.010	21.780	-0.294	-0.294	0.000	0.000	0.000	0.000
46	A	290	HIS	0	-0.018	-0.013	19.350	0.308	0.308	0.000	0.000	0.000	0.000
47	A	291	GLY	0	-0.078	-0.041	15.550	0.408	0.408	0.000	0.000	0.000	0.000
48	A	292	LEU	0	-0.040	-0.006	15.314	0.905	0.905	0.000	0.000	0.000	0.000
49	A	293	GLU	-1	-0.859	-0.939	13.437	18.979	18.979	0.000	0.000	0.000	0.000
50	A	294	LYS	1	0.947	0.994	14.887	-14.931	-14.931	0.000	0.000	0.000	0.000
51	A	295	ILE	0	-0.056	-0.023	10.691	1.325	1.325	0.000	0.000	0.000	0.000
52	A	296	GLU	-1	-0.825	-0.906	13.221	23.023	23.023	0.000	0.000	0.000	0.000
53	A	297	VAL	0	-0.002	-0.012	15.279	-0.810	-0.810	0.000	0.000	0.000	0.000
54	A	298	SER	0	-0.072	-0.030	19.003	-0.080	-0.080	0.000	0.000	0.000	0.000
55	A	299	GLY	0	0.016	-0.005	21.231	-0.319	-0.319	0.000	0.000	0.000	0.000
56	A	300	ASP	-1	-0.931	-0.949	24.571	11.779	11.779	0.000	0.000	0.000	0.000
57	A	301	SER	0	-0.036	0.006	21.984	0.256	0.256	0.000	0.000	0.000	0.000
58	A	302	TYR	0	0.033	-0.010	21.220	0.730	0.730	0.000	0.000	0.000	0.000
59	A	303	MET	0	-0.016	0.003	14.697	0.250	0.250	0.000	0.000	0.000	0.000
60	A	304	VAL	0	0.040	0.019	16.416	0.842	0.842	0.000	0.000	0.000	0.000
61	A	305	VAL	0	-0.012	-0.002	10.827	-0.385	-0.385	0.000	0.000	0.000	0.000
62	A	306	SER	0	0.066	0.021	13.833	-0.433	-0.433	0.000	0.000	0.000	0.000
63	A	307	GLY	0	-0.047	-0.022	9.654	-0.244	-0.244	0.000	0.000	0.000	0.000
64	A	308	VAL	0	0.010	0.019	8.176	3.707	3.707	0.000	0.000	0.000	0.000
65	A	309	PRO	0	0.027	0.000	6.968	0.065	0.065	0.000	0.000	0.000	0.000
66	A	310	ARG	1	0.872	0.947	8.047	-19.397	-19.397	0.000	0.000	0.000	0.000
67	A	311	PRO	0	0.085	0.049	9.493	-1.312	-1.312	0.000	0.000	0.000	0.000
68	A	312	ARG	1	0.954	0.950	11.982	-18.523	-18.523	0.000	0.000	0.000	0.000
69	A	313	PRO	0	0.039	0.003	15.695	0.325	0.325	0.000	0.000	0.000	0.000
70	A	314	ASP	-1	-0.943	-0.960	17.790	14.291	14.291	0.000	0.000	0.000	0.000
71	A	315	HIS	0	0.034	0.028	15.106	-0.106	-0.106	0.000	0.000	0.000	0.000
72	A	316	THR	0	-0.016	-0.015	17.067	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	317	GLN	0	-0.053	-0.045	19.510	-0.061	-0.061	0.000	0.000	0.000	0.000
74	A	318	ALA	0	0.023	0.033	18.573	-0.444	-0.444	0.000	0.000	0.000	0.000
75	A	319	LEU	0	0.032	0.010	16.917	-0.110	-0.110	0.000	0.000	0.000	0.000
76	A	320	ALA	0	-0.053	-0.016	21.024	-0.452	-0.452	0.000	0.000	0.000	0.000
77	A	321	ASP	-1	-0.912	-0.978	23.978	11.928	11.928	0.000	0.000	0.000	0.000
78	A	322	PHE	0	0.066	0.050	21.716	-0.208	-0.208	0.000	0.000	0.000	0.000
79	A	323	ALA	0	-0.001	-0.012	24.474	-0.174	-0.174	0.000	0.000	0.000	0.000
80	A	324	LEU	0	-0.102	-0.038	25.890	-0.472	-0.472	0.000	0.000	0.000	0.000
81	A	325	ASP	-1	-0.881	-0.947	27.733	10.151	10.151	0.000	0.000	0.000	0.000
82	A	326	MET	0	-0.029	-0.013	25.112	-0.074	-0.074	0.000	0.000	0.000	0.000
83	A	327	THR	0	-0.016	-0.013	28.343	-0.135	-0.135	0.000	0.000	0.000	0.000
84	A	328	ASN	0	-0.052	-0.016	31.872	-0.517	-0.517	0.000	0.000	0.000	0.000
85	A	329	VAL	0	0.064	0.036	30.023	-0.334	-0.334	0.000	0.000	0.000	0.000
86	A	330	ALA	0	-0.005	0.014	31.702	-0.256	-0.256	0.000	0.000	0.000	0.000
87	A	331	ALA	0	-0.063	-0.044	33.541	-0.158	-0.158	0.000	0.000	0.000	0.000
88	A	332	GLN	0	-0.045	-0.023	36.823	-0.420	-0.420	0.000	0.000	0.000	0.000
89	A	333	LEU	0	-0.002	0.010	35.498	-0.235	-0.235	0.000	0.000	0.000	0.000
90	A	334	LYS	1	0.901	0.952	38.996	-7.753	-7.753	0.000	0.000	0.000	0.000
91	A	335	ASP	-1	-0.905	-0.916	41.929	6.782	6.782	0.000	0.000	0.000	0.000
92	A	336	PRO	0	0.017	-0.012	42.928	0.091	0.091	0.000	0.000	0.000	0.000
93	A	337	ARG	1	0.920	0.934	42.913	-7.070	-7.070	0.000	0.000	0.000	0.000
94	A	338	GLY	0	0.072	0.048	42.925	0.140	0.140	0.000	0.000	0.000	0.000
95	A	339	ASN	0	-0.069	-0.034	38.348	0.136	0.136	0.000	0.000	0.000	0.000
96	A	340	PRO	0	-0.038	-0.021	39.391	0.005	0.005	0.000	0.000	0.000	0.000
97	A	341	VAL	0	0.080	0.029	34.298	0.096	0.096	0.000	0.000	0.000	0.000
98	A	342	PRO	0	-0.078	-0.019	35.322	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	343	LEU	0	0.025	-0.008	28.203	0.125	0.125	0.000	0.000	0.000	0.000
100	A	344	ARG	1	0.827	0.900	28.491	-11.042	-11.042	0.000	0.000	0.000	0.000
101	A	345	VAL	0	0.013	0.010	24.566	0.435	0.435	0.000	0.000	0.000	0.000
102	A	346	GLY	0	0.035	0.031	24.294	-0.432	-0.432	0.000	0.000	0.000	0.000
103	A	347	LEU	0	-0.012	-0.017	20.292	0.684	0.684	0.000	0.000	0.000	0.000
104	A	348	ALA	0	-0.007	-0.021	18.710	-0.374	-0.374	0.000	0.000	0.000	0.000
105	A	349	THR	0	-0.021	-0.018	16.357	1.006	1.006	0.000	0.000	0.000	0.000
106	A	350	GLY	0	0.029	0.016	14.881	-0.929	-0.929	0.000	0.000	0.000	0.000
107	A	351	PRO	0	0.007	0.020	10.798	0.893	0.893	0.000	0.000	0.000	0.000
108	A	352	VAL	0	-0.028	-0.030	7.987	-0.635	-0.635	0.000	0.000	0.000	0.000
109	A	353	VAL	0	0.009	0.013	3.227	0.936	1.111	0.021	-0.059	-0.137	0.000
110	A	354	ALA	0	-0.037	-0.018	2.485	-7.167	-5.603	2.817	-2.020	-2.360	0.019
111	A	355	GLY	0	-0.003	-0.003	3.778	3.615	4.277	0.043	-0.388	-0.317	-0.001
112	A	356	VAL	0	-0.021	-0.016	3.074	-1.053	1.338	0.339	-1.197	-1.533	0.011
113	A	357	VAL	0	-0.011	0.017	5.220	1.017	1.129	-0.001	0.000	-0.109	0.000
114	A	358	GLY	0	0.026	0.018	7.953	-2.699	-2.699	0.000	0.000	0.000	0.000
115	A	359	SER	0	0.009	-0.011	9.798	-2.862	-2.862	0.000	0.000	0.000	0.000
116	A	360	ARG	1	1.005	1.017	10.991	-23.883	-23.883	0.000	0.000	0.000	0.000
117	A	361	ARG	1	0.859	0.890	13.754	-18.847	-18.847	0.000	0.000	0.000	0.000
118	A	362	PHE	0	0.038	0.036	12.809	1.825	1.825	0.000	0.000	0.000	0.000
119	A	363	ARG	1	0.875	0.930	10.857	-25.202	-25.202	0.000	0.000	0.000	0.000
120	A	364	TYR	0	0.045	0.026	7.567	2.703	2.703	0.000	0.000	0.000	0.000
121	A	365	CYS	0	-0.084	-0.050	7.308	4.053	4.053	0.000	0.000	0.000	0.000
122	A	366	VAL	0	0.079	0.035	8.215	3.291	3.291	0.000	0.000	0.000	0.000
123	A	367	TRP	0	-0.008	0.000	8.388	-3.436	-3.436	0.000	0.000	0.000	0.000
124	A	368	GLY	0	0.050	0.020	8.693	2.311	2.311	0.000	0.000	0.000	0.000
125	A	369	ASP	-1	-0.950	-0.970	10.811	16.049	16.049	0.000	0.000	0.000	0.000
126	A	370	ALA	0	0.026	0.013	13.461	-1.245	-1.245	0.000	0.000	0.000	0.000
127	A	371	VAL	0	0.036	0.007	11.597	-1.056	-1.056	0.000	0.000	0.000	0.000
128	A	372	ASN	0	-0.016	0.004	14.729	-1.081	-1.081	0.000	0.000	0.000	0.000
129	A	373	VAL	0	-0.092	-0.061	17.017	-1.244	-1.244	0.000	0.000	0.000	0.000
130	A	374	ALA	0	0.060	0.033	18.057	-0.782	-0.782	0.000	0.000	0.000	0.000
131	A	375	SER	0	0.031	0.034	19.843	-0.693	-0.693	0.000	0.000	0.000	0.000
132	A	376	ARG	1	0.901	0.962	20.906	-14.580	-14.580	0.000	0.000	0.000	0.000
133	A	377	MET	0	-0.039	0.044	23.159	-0.842	-0.842	0.000	0.000	0.000	0.000
134	A	378	GLU	-1	-0.751	-0.843	24.473	11.980	11.980	0.000	0.000	0.000	0.000
135	A	379	SER	0	-0.003	-0.013	25.516	-0.555	-0.555	0.000	0.000	0.000	0.000
136	A	380	THR	0	-0.161	-0.114	27.923	-0.498	-0.498	0.000	0.000	0.000	0.000
137	A	381	ASP	-1	-0.822	-0.905	29.449	10.425	10.425	0.000	0.000	0.000	0.000
138	A	382	SER	0	-0.081	-0.054	31.526	-0.308	-0.308	0.000	0.000	0.000	0.000
139	A	383	VAL	0	-0.054	-0.041	34.605	0.130	0.130	0.000	0.000	0.000	0.000
140	A	384	GLY	0	-0.010	0.017	33.609	-0.102	-0.102	0.000	0.000	0.000	0.000
141	A	385	GLN	0	-0.022	-0.019	32.491	-0.112	-0.112	0.000	0.000	0.000	0.000
142	A	386	ILE	0	0.052	0.026	26.494	0.185	0.185	0.000	0.000	0.000	0.000
143	A	387	GLN	0	0.001	-0.015	27.017	-0.499	-0.499	0.000	0.000	0.000	0.000
144	A	388	VAL	0	-0.032	-0.038	24.840	0.660	0.660	0.000	0.000	0.000	0.000
145	A	389	PRO	0	-0.033	-0.015	22.177	-0.472	-0.472	0.000	0.000	0.000	0.000
146	A	390	ASP	-1	-0.805	-0.942	25.259	10.757	10.757	0.000	0.000	0.000	0.000
147	A	391	GLU	-1	-0.953	-0.972	19.994	14.016	14.016	0.000	0.000	0.000	0.000
148	A	392	VAL	0	-0.017	-0.029	20.905	0.127	0.127	0.000	0.000	0.000	0.000
149	A	393	TYR	0	-0.044	-0.006	23.112	-0.223	-0.223	0.000	0.000	0.000	0.000
150	A	394	GLU	-1	-0.906	-0.945	24.452	10.549	10.549	0.000	0.000	0.000	0.000
151	A	395	ARG	1	0.838	0.933	19.864	-14.293	-14.293	0.000	0.000	0.000	0.000
152	A	396	LEU	0	-0.006	-0.002	24.098	0.188	0.188	0.000	0.000	0.000	0.000
153	A	397	LYS	1	0.942	0.943	22.862	-12.494	-12.494	0.000	0.000	0.000	0.000
154	A	398	ASP	-1	-0.879	-0.928	28.527	9.208	9.208	0.000	0.000	0.000	0.000
155	A	399	ASP	-1	-0.868	-0.920	29.117	9.734	9.734	0.000	0.000	0.000	0.000
156	A	400	PHE	0	-0.052	-0.043	26.162	0.097	0.097	0.000	0.000	0.000	0.000
157	A	401	VAL	0	-0.024	-0.001	30.904	-0.196	-0.196	0.000	0.000	0.000	0.000
158	A	402	LEU	0	0.016	0.005	28.092	0.153	0.153	0.000	0.000	0.000	0.000
159	A	403	ARG	1	0.889	0.944	32.667	-8.387	-8.387	0.000	0.000	0.000	0.000
160	A	404	GLU	-1	-0.904	-0.953	33.947	8.694	8.694	0.000	0.000	0.000	0.000
161	A	405	ARG	1	0.937	0.989	32.642	-9.463	-9.463	0.000	0.000	0.000	0.000
162	A	406	GLY	0	0.011	-0.007	33.777	-0.294	-0.294	0.000	0.000	0.000	0.000
163	A	407	HIS	0	0.007	0.002	32.542	0.432	0.432	0.000	0.000	0.000	0.000
164	A	408	ILE	0	-0.014	-0.059	32.357	-0.194	-0.194	0.000	0.000	0.000	0.000
165	A	409	ASN	0	0.010	-0.007	33.030	-0.191	-0.191	0.000	0.000	0.000	0.000
166	A	410	VAL	0	-0.001	0.012	26.459	0.290	0.290	0.000	0.000	0.000	0.000
167	A	411	LYS	1	0.970	0.970	28.246	-10.149	-10.149	0.000	0.000	0.000	0.000
168	A	412	GLY	0	0.011	0.010	24.223	0.075	0.075	0.000	0.000	0.000	0.000
169	A	413	LYS	1	0.965	0.975	20.696	-13.539	-13.539	0.000	0.000	0.000	0.000
170	A	414	GLY	0	0.018	0.027	25.184	-0.039	-0.039	0.000	0.000	0.000	0.000
171	A	415	VAL	0	-0.008	-0.006	27.716	-0.385	-0.385	0.000	0.000	0.000	0.000
172	A	416	MET	0	-0.059	0.035	28.366	0.293	0.293	0.000	0.000	0.000	0.000
173	A	417	ARG	1	0.966	0.970	23.068	-12.019	-12.019	0.000	0.000	0.000	0.000
174	A	418	THR	0	0.018	0.020	29.520	-0.070	-0.070	0.000	0.000	0.000	0.000
175	A	419	TRP	0	0.022	0.022	25.276	0.563	0.563	0.000	0.000	0.000	0.000
176	A	420	TYR	0	0.033	0.001	29.149	-0.547	-0.547	0.000	0.000	0.000	0.000
177	A	421	LEU	0	0.008	0.015	29.810	0.251	0.251	0.000	0.000	0.000	0.000
178	A	422	ILE	0	0.030	0.025	27.601	-0.297	-0.297	0.000	0.000	0.000	0.000
179	A	423	GLY	0	-0.021	-0.001	30.568	-0.104	-0.104	0.000	0.000	0.000	0.000
180	A	424	ARG	1	0.925	0.931	32.724	-8.527	-8.527	0.000	0.000	0.000	0.000
181	A	425	LYS	1	1.006	1.005	27.250	-10.805	-10.805	0.000	0.000	0.000	0.000
182	A	426	VAL	0	-0.070	-0.024	31.874	-0.303	-0.303	0.000	0.000	0.000	0.000
183	A	427	ALA	0	0.023	0.010	33.237	0.202	0.202	0.000	0.000	0.000	0.000
184	A	428	ALA	0	-0.015	0.003	35.354	-0.310	-0.310	0.000	0.000	0.000	0.000

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