FMO DATABASE

FMODB ID: 3J44L

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1844184.488615
FMO2-HF: Nuclear repulsion	1773211.66308
FMO2-HF: Total energy	-70972.825535
FMO2-MP2: Total energy	-71180.269285

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.
12.965	19.486	2.923	-4.577	-4.866	0.045

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 : -0.906 / q_NPA : -0.959

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	0.007	-0.011	3.855	0.682	2.896	-0.011	-1.227	-0.975	0.004
4	A	248	ASP	-1	-0.805	-0.911	6.502	28.164	28.164	0.000	0.000	0.000	0.000
5	A	249	GLU	-1	-0.787	-0.837	9.970	16.010	16.010	0.000	0.000	0.000	0.000
6	A	250	ALA	0	-0.038	-0.003	10.938	0.687	0.687	0.000	0.000	0.000	0.000
7	A	251	SER	0	0.033	0.002	12.958	-1.196	-1.196	0.000	0.000	0.000	0.000
8	A	252	VAL	0	-0.061	-0.031	14.828	1.083	1.083	0.000	0.000	0.000	0.000
9	A	253	LEU	0	0.040	0.027	16.718	-0.985	-0.985	0.000	0.000	0.000	0.000
10	A	254	PHE	0	0.001	-0.009	18.713	0.871	0.871	0.000	0.000	0.000	0.000
11	A	255	ALA	0	0.034	0.014	21.012	-0.645	-0.645	0.000	0.000	0.000	0.000
12	A	256	ASP	-1	-0.796	-0.896	24.050	11.716	11.716	0.000	0.000	0.000	0.000
13	A	257	ILE	0	0.022	0.040	26.844	-0.392	-0.392	0.000	0.000	0.000	0.000
14	A	258	VAL	0	0.085	0.060	30.447	-0.200	-0.200	0.000	0.000	0.000	0.000
15	A	259	GLY	0	-0.056	-0.063	32.873	-0.411	-0.411	0.000	0.000	0.000	0.000
16	A	260	PHE	0	0.004	0.015	30.978	-0.306	-0.306	0.000	0.000	0.000	0.000
17	A	261	THR	0	-0.024	-0.018	33.740	-0.021	-0.021	0.000	0.000	0.000	0.000
18	A	262	GLU	-1	-0.927	-0.971	34.622	8.792	8.792	0.000	0.000	0.000	0.000
19	A	263	ARG	1	0.812	0.916	36.431	-8.646	-8.646	0.000	0.000	0.000	0.000
20	A	264	ALA	0	0.027	-0.004	39.844	-0.157	-0.157	0.000	0.000	0.000	0.000
21	A	265	SER	0	-0.035	-0.002	39.829	-0.233	-0.233	0.000	0.000	0.000	0.000
22	A	266	SER	0	0.022	0.000	41.921	0.063	0.063	0.000	0.000	0.000	0.000
23	A	267	THR	0	0.008	0.012	38.609	0.109	0.109	0.000	0.000	0.000	0.000
24	A	268	ALA	0	-0.005	-0.002	40.519	-0.194	-0.194	0.000	0.000	0.000	0.000
25	A	269	PRO	0	0.023	0.019	39.213	0.195	0.195	0.000	0.000	0.000	0.000
26	A	270	ALA	0	0.010	-0.006	39.627	0.145	0.145	0.000	0.000	0.000	0.000
27	A	271	ASP	-1	-0.866	-0.928	40.529	7.467	7.467	0.000	0.000	0.000	0.000
28	A	272	LEU	0	-0.021	-0.036	37.900	0.169	0.169	0.000	0.000	0.000	0.000
29	A	273	VAL	0	-0.041	-0.008	33.798	-0.021	-0.021	0.000	0.000	0.000	0.000
30	A	274	ARG	1	0.897	0.953	34.384	-8.520	-8.520	0.000	0.000	0.000	0.000
31	A	275	PHE	0	-0.012	-0.024	34.961	0.140	0.140	0.000	0.000	0.000	0.000
32	A	276	LEU	0	0.011	0.016	33.034	0.016	0.016	0.000	0.000	0.000	0.000
33	A	277	ASP	-1	-0.819	-0.921	30.379	10.396	10.396	0.000	0.000	0.000	0.000
34	A	278	ARG	1	0.902	0.956	30.207	-8.378	-8.378	0.000	0.000	0.000	0.000
35	A	279	LEU	0	-0.015	0.005	31.524	0.019	0.019	0.000	0.000	0.000	0.000
36	A	280	TYR	0	-0.013	-0.021	25.549	0.192	0.192	0.000	0.000	0.000	0.000
37	A	281	SER	0	-0.071	-0.034	26.539	0.333	0.333	0.000	0.000	0.000	0.000
38	A	282	ALA	0	0.044	0.020	27.622	0.273	0.273	0.000	0.000	0.000	0.000
39	A	283	PHE	0	-0.020	-0.010	25.182	0.012	0.012	0.000	0.000	0.000	0.000
40	A	284	ASP	-1	-0.776	-0.864	22.600	14.526	14.526	0.000	0.000	0.000	0.000
41	A	285	GLU	-1	-0.943	-0.971	23.968	11.012	11.012	0.000	0.000	0.000	0.000
42	A	286	LEU	0	-0.046	-0.019	25.850	-0.324	-0.324	0.000	0.000	0.000	0.000
43	A	287	VAL	0	-0.002	0.004	19.367	0.154	0.154	0.000	0.000	0.000	0.000
44	A	288	ASP	-1	-0.932	-0.956	21.466	14.260	14.260	0.000	0.000	0.000	0.000
45	A	289	GLN	0	-0.057	-0.030	22.190	-0.326	-0.326	0.000	0.000	0.000	0.000
46	A	290	HIS	0	0.013	-0.006	19.624	0.276	0.276	0.000	0.000	0.000	0.000
47	A	291	GLY	0	-0.060	-0.028	15.891	0.455	0.455	0.000	0.000	0.000	0.000
48	A	292	LEU	0	-0.038	-0.016	15.157	1.104	1.104	0.000	0.000	0.000	0.000
49	A	293	GLU	-1	-0.834	-0.919	13.468	19.790	19.790	0.000	0.000	0.000	0.000
50	A	294	LYS	1	0.827	0.909	15.164	-14.756	-14.756	0.000	0.000	0.000	0.000
51	A	295	ILE	0	-0.069	-0.030	10.519	1.423	1.423	0.000	0.000	0.000	0.000
52	A	296	GLU	-1	-0.772	-0.874	12.894	23.653	23.653	0.000	0.000	0.000	0.000
53	A	297	VAL	0	0.020	0.007	15.230	-0.699	-0.699	0.000	0.000	0.000	0.000
54	A	298	SER	0	-0.051	-0.024	19.015	0.206	0.206	0.000	0.000	0.000	0.000
55	A	299	GLY	0	-0.012	-0.021	21.447	-0.422	-0.422	0.000	0.000	0.000	0.000
56	A	300	ASP	-1	-0.881	-0.921	24.534	11.822	11.822	0.000	0.000	0.000	0.000
57	A	301	SER	0	-0.048	-0.001	22.630	0.160	0.160	0.000	0.000	0.000	0.000
58	A	302	TYR	0	-0.020	-0.034	21.261	0.597	0.597	0.000	0.000	0.000	0.000
59	A	303	MET	0	-0.050	-0.019	14.043	0.235	0.235	0.000	0.000	0.000	0.000
60	A	304	VAL	0	0.038	0.019	16.268	0.605	0.605	0.000	0.000	0.000	0.000
61	A	305	VAL	0	-0.034	-0.011	11.054	-0.230	-0.230	0.000	0.000	0.000	0.000
62	A	306	SER	0	0.081	0.034	14.151	-0.328	-0.328	0.000	0.000	0.000	0.000
63	A	307	GLY	0	-0.062	-0.032	10.206	-0.127	-0.127	0.000	0.000	0.000	0.000
64	A	308	VAL	0	0.016	0.017	8.697	3.598	3.598	0.000	0.000	0.000	0.000
65	A	309	PRO	0	-0.001	-0.022	6.637	-0.406	-0.406	0.000	0.000	0.000	0.000
66	A	310	ARG	1	0.881	0.961	7.805	-19.717	-19.717	0.000	0.000	0.000	0.000
67	A	311	PRO	0	0.096	0.055	9.264	-1.802	-1.802	0.000	0.000	0.000	0.000
68	A	312	ARG	1	0.924	0.941	12.192	-19.051	-19.051	0.000	0.000	0.000	0.000
69	A	313	PRO	0	0.018	-0.003	15.909	0.396	0.396	0.000	0.000	0.000	0.000
70	A	314	ASP	-1	-0.884	-0.946	18.291	14.148	14.148	0.000	0.000	0.000	0.000
71	A	315	HIS	0	-0.002	0.021	15.291	-0.274	-0.274	0.000	0.000	0.000	0.000
72	A	316	THR	0	0.021	0.007	17.241	0.019	0.019	0.000	0.000	0.000	0.000
73	A	317	GLN	0	0.018	0.008	19.830	-0.187	-0.187	0.000	0.000	0.000	0.000
74	A	318	ALA	0	0.030	0.017	19.089	-0.388	-0.388	0.000	0.000	0.000	0.000
75	A	319	LEU	0	-0.014	-0.007	17.134	0.260	0.260	0.000	0.000	0.000	0.000
76	A	320	ALA	0	-0.024	-0.004	21.427	-0.427	-0.427	0.000	0.000	0.000	0.000
77	A	321	ASP	-1	-0.843	-0.929	24.646	11.632	11.632	0.000	0.000	0.000	0.000
78	A	322	PHE	0	0.042	0.032	22.690	-0.268	-0.268	0.000	0.000	0.000	0.000
79	A	323	ALA	0	-0.001	-0.014	24.733	-0.223	-0.223	0.000	0.000	0.000	0.000
80	A	324	LEU	0	-0.073	-0.028	26.096	-0.417	-0.417	0.000	0.000	0.000	0.000
81	A	325	ASP	-1	-0.817	-0.918	28.225	9.977	9.977	0.000	0.000	0.000	0.000
82	A	326	MET	0	-0.051	-0.006	25.179	-0.110	-0.110	0.000	0.000	0.000	0.000
83	A	327	THR	0	-0.004	-0.015	28.617	-0.115	-0.115	0.000	0.000	0.000	0.000
84	A	328	ASN	0	-0.070	-0.031	32.112	-0.578	-0.578	0.000	0.000	0.000	0.000
85	A	329	VAL	0	0.039	0.012	30.493	-0.339	-0.339	0.000	0.000	0.000	0.000
86	A	330	ALA	0	-0.007	-0.003	31.902	-0.231	-0.231	0.000	0.000	0.000	0.000
87	A	331	ALA	0	-0.060	-0.022	33.797	-0.252	-0.252	0.000	0.000	0.000	0.000
88	A	332	GLN	0	-0.028	-0.009	36.754	-0.459	-0.459	0.000	0.000	0.000	0.000
89	A	333	LEU	0	0.005	0.012	35.705	-0.255	-0.255	0.000	0.000	0.000	0.000
90	A	334	LYS	1	0.788	0.893	38.192	-8.206	-8.206	0.000	0.000	0.000	0.000
91	A	335	ASP	-1	-0.898	-0.936	41.606	6.776	6.776	0.000	0.000	0.000	0.000
92	A	336	PRO	0	0.026	0.009	42.874	0.091	0.091	0.000	0.000	0.000	0.000
93	A	337	ARG	1	0.889	0.937	42.448	-7.092	-7.092	0.000	0.000	0.000	0.000
94	A	338	GLY	0	0.082	0.051	42.545	0.171	0.171	0.000	0.000	0.000	0.000
95	A	339	ASN	0	-0.044	-0.022	38.781	0.130	0.130	0.000	0.000	0.000	0.000
96	A	340	PRO	0	0.010	0.008	39.309	0.006	0.006	0.000	0.000	0.000	0.000
97	A	341	VAL	0	0.058	0.015	34.303	0.116	0.116	0.000	0.000	0.000	0.000
98	A	342	PRO	0	-0.032	0.000	35.195	0.057	0.057	0.000	0.000	0.000	0.000
99	A	343	LEU	0	0.006	-0.013	28.069	0.156	0.156	0.000	0.000	0.000	0.000
100	A	344	ARG	1	0.746	0.860	28.566	-11.135	-11.135	0.000	0.000	0.000	0.000
101	A	345	VAL	0	0.016	0.000	24.674	0.441	0.441	0.000	0.000	0.000	0.000
102	A	346	GLY	0	-0.002	0.008	24.042	-0.438	-0.438	0.000	0.000	0.000	0.000
103	A	347	LEU	0	-0.003	-0.005	21.251	0.626	0.626	0.000	0.000	0.000	0.000
104	A	348	ALA	0	-0.016	-0.015	18.301	-0.399	-0.399	0.000	0.000	0.000	0.000
105	A	349	THR	0	-0.014	-0.024	16.498	0.719	0.719	0.000	0.000	0.000	0.000
106	A	350	GLY	0	0.029	0.016	15.053	-0.819	-0.819	0.000	0.000	0.000	0.000
107	A	351	PRO	0	0.000	0.012	10.797	0.828	0.828	0.000	0.000	0.000	0.000
108	A	352	VAL	0	-0.054	-0.038	8.469	-0.772	-0.772	0.000	0.000	0.000	0.000
109	A	353	VAL	0	-0.031	-0.003	3.629	1.269	1.330	0.004	-0.039	-0.026	0.000
110	A	354	ALA	0	0.008	0.008	2.404	-9.646	-7.726	2.047	-1.898	-2.070	0.026
111	A	355	GLY	0	-0.003	-0.003	4.351	-0.396	-0.283	0.000	-0.053	-0.060	0.000
112	A	356	VAL	0	-0.038	-0.024	2.851	-6.723	-4.511	0.884	-1.359	-1.736	0.015
113	A	357	VAL	0	-0.009	0.004	5.659	-1.049	-1.048	-0.001	-0.001	0.001	0.000
114	A	358	GLY	0	0.052	0.042	8.220	-2.642	-2.642	0.000	0.000	0.000	0.000
115	A	359	SER	0	-0.040	-0.032	9.798	-3.053	-3.053	0.000	0.000	0.000	0.000
116	A	360	ARG	1	0.995	0.999	11.797	-22.913	-22.913	0.000	0.000	0.000	0.000
117	A	361	ARG	1	0.892	0.918	14.291	-18.370	-18.370	0.000	0.000	0.000	0.000
118	A	362	PHE	0	0.052	0.040	12.899	1.800	1.800	0.000	0.000	0.000	0.000
119	A	363	ARG	1	0.805	0.887	11.334	-24.566	-24.566	0.000	0.000	0.000	0.000
120	A	364	TYR	0	0.034	0.015	7.480	2.634	2.634	0.000	0.000	0.000	0.000
121	A	365	CYS	0	-0.063	-0.042	6.920	4.922	4.922	0.000	0.000	0.000	0.000
122	A	366	VAL	0	0.058	0.026	7.853	3.282	3.282	0.000	0.000	0.000	0.000
123	A	367	TRP	0	-0.021	-0.005	8.569	-3.614	-3.614	0.000	0.000	0.000	0.000
124	A	368	GLY	0	0.086	0.041	9.233	1.852	1.852	0.000	0.000	0.000	0.000
125	A	369	ASP	-1	-0.838	-0.913	11.320	15.129	15.129	0.000	0.000	0.000	0.000
126	A	370	ALA	0	0.067	0.035	13.745	-1.052	-1.052	0.000	0.000	0.000	0.000
127	A	371	VAL	0	0.042	0.013	12.045	-0.956	-0.956	0.000	0.000	0.000	0.000
128	A	372	ASN	0	-0.054	-0.024	15.148	-1.421	-1.421	0.000	0.000	0.000	0.000
129	A	373	VAL	0	-0.036	-0.032	17.302	-1.182	-1.182	0.000	0.000	0.000	0.000
130	A	374	ALA	0	0.048	0.035	18.088	-0.769	-0.769	0.000	0.000	0.000	0.000
131	A	375	SER	0	0.023	0.022	19.974	-0.704	-0.704	0.000	0.000	0.000	0.000
132	A	376	ARG	1	0.836	0.917	20.558	-14.708	-14.708	0.000	0.000	0.000	0.000
133	A	377	MET	0	-0.026	0.025	23.547	-0.781	-0.781	0.000	0.000	0.000	0.000
134	A	378	GLU	-1	-0.662	-0.809	24.664	11.608	11.608	0.000	0.000	0.000	0.000
135	A	379	SER	0	-0.111	-0.071	25.741	-0.458	-0.458	0.000	0.000	0.000	0.000
136	A	380	THR	0	-0.087	-0.051	27.998	-0.449	-0.449	0.000	0.000	0.000	0.000
137	A	381	ASP	-1	-0.778	-0.884	29.641	9.865	9.865	0.000	0.000	0.000	0.000
138	A	382	SER	0	-0.090	-0.061	31.362	-0.354	-0.354	0.000	0.000	0.000	0.000
139	A	383	VAL	0	-0.037	-0.013	34.881	0.076	0.076	0.000	0.000	0.000	0.000
140	A	384	GLY	0	-0.025	-0.010	33.499	-0.119	-0.119	0.000	0.000	0.000	0.000
141	A	385	GLN	0	-0.031	-0.017	32.514	-0.128	-0.128	0.000	0.000	0.000	0.000
142	A	386	ILE	0	0.049	0.024	26.944	0.292	0.292	0.000	0.000	0.000	0.000
143	A	387	GLN	0	-0.005	0.008	27.643	-0.521	-0.521	0.000	0.000	0.000	0.000
144	A	388	VAL	0	-0.024	-0.023	25.347	0.588	0.588	0.000	0.000	0.000	0.000
145	A	389	PRO	0	0.021	0.016	22.301	-0.468	-0.468	0.000	0.000	0.000	0.000
146	A	390	ASP	-1	-0.718	-0.890	25.501	11.311	11.311	0.000	0.000	0.000	0.000
147	A	391	GLU	-1	-0.877	-0.914	20.826	13.346	13.346	0.000	0.000	0.000	0.000
148	A	392	VAL	0	-0.031	-0.021	21.128	0.428	0.428	0.000	0.000	0.000	0.000
149	A	393	TYR	0	-0.047	-0.004	23.455	-0.205	-0.205	0.000	0.000	0.000	0.000
150	A	394	GLU	-1	-0.891	-0.955	24.769	10.499	10.499	0.000	0.000	0.000	0.000
151	A	395	ARG	1	0.710	0.832	17.944	-15.245	-15.245	0.000	0.000	0.000	0.000
152	A	396	LEU	0	0.006	0.011	24.281	0.258	0.258	0.000	0.000	0.000	0.000
153	A	397	LYS	1	0.851	0.904	21.887	-13.179	-13.179	0.000	0.000	0.000	0.000
154	A	398	ASP	-1	-0.885	-0.937	28.289	9.304	9.304	0.000	0.000	0.000	0.000
155	A	399	ASP	-1	-0.897	-0.948	28.456	10.234	10.234	0.000	0.000	0.000	0.000
156	A	400	PHE	0	-0.030	-0.028	26.366	0.052	0.052	0.000	0.000	0.000	0.000
157	A	401	VAL	0	-0.018	0.001	31.085	-0.204	-0.204	0.000	0.000	0.000	0.000
158	A	402	LEU	0	0.033	0.011	28.552	0.173	0.173	0.000	0.000	0.000	0.000
159	A	403	ARG	1	0.856	0.924	33.185	-8.544	-8.544	0.000	0.000	0.000	0.000
160	A	404	GLU	-1	-0.859	-0.931	33.780	8.870	8.870	0.000	0.000	0.000	0.000
161	A	405	ARG	1	0.828	0.902	31.979	-9.659	-9.659	0.000	0.000	0.000	0.000
162	A	406	GLY	0	0.016	0.018	34.412	-0.222	-0.222	0.000	0.000	0.000	0.000
163	A	407	HIS	0	-0.023	-0.009	32.991	0.371	0.371	0.000	0.000	0.000	0.000
164	A	408	ILE	0	0.022	-0.012	32.729	-0.205	-0.205	0.000	0.000	0.000	0.000
165	A	409	ASN	0	-0.034	-0.023	33.052	-0.210	-0.210	0.000	0.000	0.000	0.000
166	A	410	VAL	0	0.045	0.021	26.579	0.250	0.250	0.000	0.000	0.000	0.000
167	A	411	LYS	1	0.972	0.988	28.600	-9.885	-9.885	0.000	0.000	0.000	0.000
168	A	412	GLY	0	0.040	0.009	24.468	0.007	0.007	0.000	0.000	0.000	0.000
169	A	413	LYS	1	0.870	0.907	19.467	-14.033	-14.033	0.000	0.000	0.000	0.000
170	A	414	GLY	0	-0.025	0.017	25.505	-0.098	-0.098	0.000	0.000	0.000	0.000
171	A	415	VAL	0	-0.014	-0.006	28.365	-0.408	-0.408	0.000	0.000	0.000	0.000
172	A	416	MET	0	-0.051	0.001	28.563	0.323	0.323	0.000	0.000	0.000	0.000
173	A	417	ARG	1	0.773	0.848	23.384	-12.152	-12.152	0.000	0.000	0.000	0.000
174	A	418	THR	0	0.016	0.025	29.971	-0.082	-0.082	0.000	0.000	0.000	0.000
175	A	419	TRP	0	-0.006	0.003	25.521	0.495	0.495	0.000	0.000	0.000	0.000
176	A	420	TYR	0	0.053	0.009	28.991	-0.553	-0.553	0.000	0.000	0.000	0.000
177	A	421	LEU	0	0.001	0.008	30.026	0.252	0.252	0.000	0.000	0.000	0.000
178	A	422	ILE	0	-0.001	0.009	27.651	-0.262	-0.262	0.000	0.000	0.000	0.000
179	A	423	GLY	0	0.005	0.005	30.771	-0.087	-0.087	0.000	0.000	0.000	0.000
180	A	424	ARG	1	0.876	0.916	32.639	-8.765	-8.765	0.000	0.000	0.000	0.000
181	A	425	LYS	1	0.906	0.968	26.977	-11.102	-11.102	0.000	0.000	0.000	0.000
182	A	426	VAL	0	-0.055	-0.021	31.910	-0.350	-0.350	0.000	0.000	0.000	0.000
183	A	427	ALA	0	0.023	0.000	33.412	0.209	0.209	0.000	0.000	0.000	0.000
184	A	428	ALA	0	-0.019	0.007	35.881	-0.324	-0.324	0.000	0.000	0.000	0.000

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