FMO DATABASE

FMODB ID: V24Y1

Calculation Name: 4YO2-A-Xray313

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4YO2

Chain ID: A

ChEMBL ID:

UniProt ID: A0AVK6

Base Structure: X-ray

Registration Date: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

DOI:

Apendix: None

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	188
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2072581.082888
FMO2-HF: Nuclear repulsion	1996625.801378
FMO2-HF: Total energy	-75955.28151
FMO2-MP2: Total energy	-76177.12589

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:110:GLN )

Summations of interaction energy for fragment #1(A:110:GLN )

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.
-13.833	-8.897	0.486	-2.628	-2.793	-0.019

Interaction energy analysis for fragmet #1(A:110:GLN )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.026 / q_NPA : 0.009

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	112	SER	0	-0.002	0.006	3.274	-0.509	1.453	-0.001	-0.902	-1.059	0.002
4	A	113	ARG	1	1.031	0.999	5.091	-0.746	-0.705	0.000	-0.008	-0.032	0.000
5	A	114	LYS	1	0.916	0.937	7.605	0.993	0.993	0.000	0.000	0.000	0.000
6	A	115	GLU	-1	-0.868	-0.927	2.630	-13.070	-10.137	0.487	-1.718	-1.702	-0.021
7	A	116	LYS	1	0.969	0.987	5.232	-0.663	-0.663	0.000	0.000	0.000	0.000
8	A	117	SER	0	-0.047	-0.018	8.933	0.379	0.379	0.000	0.000	0.000	0.000
9	A	118	LEU	0	0.038	0.009	11.995	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	119	GLY	0	0.065	0.021	15.288	0.014	0.014	0.000	0.000	0.000	0.000
11	A	120	LEU	0	0.004	0.038	9.776	0.014	0.014	0.000	0.000	0.000	0.000
12	A	121	LEU	0	0.029	0.013	13.354	0.046	0.046	0.000	0.000	0.000	0.000
13	A	122	CYS	0	-0.040	-0.004	15.454	0.066	0.066	0.000	0.000	0.000	0.000
14	A	123	HIS	0	0.002	-0.015	16.572	0.056	0.056	0.000	0.000	0.000	0.000
15	A	124	LYS	1	0.810	0.905	15.634	0.390	0.390	0.000	0.000	0.000	0.000
16	A	125	PHE	0	-0.016	-0.009	18.270	0.039	0.039	0.000	0.000	0.000	0.000
17	A	126	LEU	0	-0.031	-0.032	21.050	0.027	0.027	0.000	0.000	0.000	0.000
18	A	127	ALA	0	-0.041	-0.011	20.467	0.012	0.012	0.000	0.000	0.000	0.000
19	A	128	ARG	1	0.741	0.869	21.197	0.205	0.205	0.000	0.000	0.000	0.000
20	A	129	TYR	0	0.021	0.010	23.745	0.016	0.016	0.000	0.000	0.000	0.000
21	A	130	PRO	0	0.027	0.030	27.100	-0.008	-0.008	0.000	0.000	0.000	0.000
22	A	131	ASN	0	0.025	0.000	27.541	0.003	0.003	0.000	0.000	0.000	0.000
23	A	132	TYR	0	-0.043	-0.038	30.649	0.010	0.010	0.000	0.000	0.000	0.000
24	A	133	PRO	0	0.011	0.026	32.831	0.000	0.000	0.000	0.000	0.000	0.000
25	A	134	ASN	0	-0.012	-0.014	35.018	0.010	0.010	0.000	0.000	0.000	0.000
26	A	135	PRO	0	-0.013	-0.024	37.636	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	136	ALA	0	0.081	0.058	36.573	0.002	0.002	0.000	0.000	0.000	0.000
28	A	137	VAL	0	-0.024	-0.005	34.828	0.007	0.007	0.000	0.000	0.000	0.000
29	A	138	ASN	0	-0.030	-0.013	32.174	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	139	ASN	0	-0.058	-0.042	31.862	0.006	0.006	0.000	0.000	0.000	0.000
31	A	140	ASP	-1	-0.818	-0.895	27.320	-0.104	-0.104	0.000	0.000	0.000	0.000
32	A	141	ILE	0	-0.010	-0.008	26.624	0.021	0.021	0.000	0.000	0.000	0.000
33	A	142	CYS	0	-0.051	-0.015	23.513	0.003	0.003	0.000	0.000	0.000	0.000
34	A	143	LEU	0	-0.015	-0.037	22.298	0.007	0.007	0.000	0.000	0.000	0.000
35	A	144	ASP	-1	-0.792	-0.909	22.277	-0.014	-0.014	0.000	0.000	0.000	0.000
36	A	145	GLU	-1	-0.853	-0.903	20.587	-0.184	-0.184	0.000	0.000	0.000	0.000
37	A	146	VAL	0	-0.137	-0.067	17.346	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	147	ALA	0	-0.029	-0.010	17.673	0.007	0.007	0.000	0.000	0.000	0.000
39	A	148	GLU	-1	-0.878	-0.915	19.299	-0.199	-0.199	0.000	0.000	0.000	0.000
40	A	149	GLU	-1	-0.845	-0.909	14.620	-0.389	-0.389	0.000	0.000	0.000	0.000
41	A	150	LEU	0	-0.015	0.001	9.281	0.053	0.053	0.000	0.000	0.000	0.000
42	A	151	ASN	0	-0.087	-0.044	11.459	0.138	0.138	0.000	0.000	0.000	0.000
43	A	152	VAL	0	0.105	0.021	11.831	-0.013	-0.013	0.000	0.000	0.000	0.000
44	A	153	GLU	-1	-0.902	-0.940	14.481	0.531	0.531	0.000	0.000	0.000	0.000
45	A	154	ARG	1	0.990	0.972	16.416	-0.205	-0.205	0.000	0.000	0.000	0.000
46	A	155	ARG	1	0.857	0.925	19.041	-0.153	-0.153	0.000	0.000	0.000	0.000
47	A	156	ARG	1	0.957	0.982	15.011	-0.139	-0.139	0.000	0.000	0.000	0.000
48	A	157	ILE	0	0.104	0.063	18.465	-0.024	-0.024	0.000	0.000	0.000	0.000
49	A	158	TYR	0	-0.033	-0.012	20.763	-0.003	-0.003	0.000	0.000	0.000	0.000
50	A	159	ASP	-1	-0.884	-0.959	20.276	-0.010	-0.010	0.000	0.000	0.000	0.000
51	A	160	ILE	0	0.082	0.041	18.188	-0.008	-0.008	0.000	0.000	0.000	0.000
52	A	161	VAL	0	0.037	0.028	22.660	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	162	ASN	0	-0.116	-0.073	25.722	0.017	0.017	0.000	0.000	0.000	0.000
54	A	163	VAL	0	0.022	0.001	24.150	0.004	0.004	0.000	0.000	0.000	0.000
55	A	164	LEU	0	0.046	0.051	24.697	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	165	GLU	-1	-0.785	-0.886	27.948	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	166	SER	0	-0.117	-0.073	29.859	0.005	0.005	0.000	0.000	0.000	0.000
58	A	167	LEU	0	0.017	-0.001	29.661	0.003	0.003	0.000	0.000	0.000	0.000
59	A	168	HIS	0	-0.088	-0.042	33.363	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	169	MET	0	-0.023	-0.001	27.658	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	170	VAL	0	0.013	0.029	28.656	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	171	SER	0	-0.011	-0.014	31.995	0.007	0.007	0.000	0.000	0.000	0.000
63	A	172	ARG	1	0.834	0.914	30.909	-0.017	-0.017	0.000	0.000	0.000	0.000
64	A	173	LEU	0	0.012	0.023	33.955	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	174	ALA	0	0.032	0.000	34.275	0.006	0.006	0.000	0.000	0.000	0.000
66	A	175	LYS	1	0.972	0.983	30.858	-0.075	-0.075	0.000	0.000	0.000	0.000
67	A	176	ASN	0	-0.055	-0.052	26.358	-0.011	-0.011	0.000	0.000	0.000	0.000
68	A	177	ARG	1	0.987	1.014	29.773	0.007	0.007	0.000	0.000	0.000	0.000
69	A	178	TYR	0	0.003	-0.008	29.069	0.013	0.013	0.000	0.000	0.000	0.000
70	A	179	THR	0	0.043	0.024	31.210	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	180	TRP	0	0.049	0.005	27.501	0.003	0.003	0.000	0.000	0.000	0.000
72	A	181	HIS	0	-0.097	-0.046	30.964	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	182	GLY	0	0.073	0.038	32.048	-0.010	-0.010	0.000	0.000	0.000	0.000
74	A	183	ARG	1	0.887	0.944	29.268	0.149	0.149	0.000	0.000	0.000	0.000
75	A	184	HIS	0	0.020	0.013	34.166	0.002	0.002	0.000	0.000	0.000	0.000
76	A	185	ASN	0	0.023	0.004	37.491	0.008	0.008	0.000	0.000	0.000	0.000
77	A	186	LEU	0	0.047	0.033	32.805	0.002	0.002	0.000	0.000	0.000	0.000
78	A	187	ASN	0	-0.006	-0.020	36.242	0.002	0.002	0.000	0.000	0.000	0.000
79	A	188	LYS	1	1.007	1.009	39.036	0.045	0.045	0.000	0.000	0.000	0.000
80	A	189	THR	0	-0.037	-0.007	36.169	0.007	0.007	0.000	0.000	0.000	0.000
81	A	190	LEU	0	0.035	0.020	35.755	0.005	0.005	0.000	0.000	0.000	0.000
82	A	191	GLY	0	0.019	0.014	38.638	0.004	0.004	0.000	0.000	0.000	0.000
83	A	192	THR	0	-0.041	-0.051	41.520	0.005	0.005	0.000	0.000	0.000	0.000
84	A	193	LEU	0	-0.014	-0.012	36.461	0.005	0.005	0.000	0.000	0.000	0.000
85	A	194	LYS	1	0.969	0.966	40.896	0.050	0.050	0.000	0.000	0.000	0.000
86	A	195	SER	0	-0.054	-0.016	43.110	0.003	0.003	0.000	0.000	0.000	0.000
87	A	196	ILE	0	-0.076	-0.034	42.081	0.003	0.003	0.000	0.000	0.000	0.000
88	A	197	GLY	0	0.021	0.003	42.420	0.003	0.003	0.000	0.000	0.000	0.000
89	A	198	GLU	-1	-0.886	-0.936	42.930	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	199	GLU	-1	-0.882	-0.958	42.871	-0.020	-0.020	0.000	0.000	0.000	0.000
91	A	200	ASN	0	0.006	-0.008	43.924	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	201	LYS	1	0.947	0.980	44.506	0.000	0.000	0.000	0.000	0.000	0.000
93	A	202	TYR	0	-0.040	-0.019	40.076	0.005	0.005	0.000	0.000	0.000	0.000
94	A	203	ALA	0	0.057	0.021	41.734	0.000	0.000	0.000	0.000	0.000	0.000
95	A	204	GLU	-1	-0.899	-0.951	43.275	0.002	0.002	0.000	0.000	0.000	0.000
96	A	205	GLN	0	-0.001	-0.013	40.266	0.004	0.004	0.000	0.000	0.000	0.000
97	A	206	ILE	0	-0.020	-0.013	39.487	0.002	0.002	0.000	0.000	0.000	0.000
98	A	207	MET	0	-0.082	-0.037	41.303	0.000	0.000	0.000	0.000	0.000	0.000
99	A	208	MET	0	-0.047	0.001	43.651	0.003	0.003	0.000	0.000	0.000	0.000
100	A	209	ILE	0	0.021	0.007	37.768	0.002	0.002	0.000	0.000	0.000	0.000
101	A	210	LYS	1	0.907	0.979	40.683	0.010	0.010	0.000	0.000	0.000	0.000
102	A	211	LYS	1	0.873	0.900	41.734	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	212	LYS	1	0.928	0.979	44.109	-0.009	-0.009	0.000	0.000	0.000	0.000
104	A	213	NME	0	0.095	0.067	45.054	0.003	0.003	0.000	0.000	0.000	0.000
105	A	258	ACE	0	-0.002	-0.011	40.643	0.000	0.000	0.000	0.000	0.000	0.000
106	A	259	ASN	0	0.041	0.010	41.522	-0.004	-0.004	0.000	0.000	0.000	0.000
107	A	260	SER	0	0.025	0.022	40.676	0.002	0.002	0.000	0.000	0.000	0.000
108	A	261	ARG	1	1.022	1.015	41.115	-0.060	-0.060	0.000	0.000	0.000	0.000
109	A	262	LYS	1	0.876	0.924	35.646	-0.097	-0.097	0.000	0.000	0.000	0.000
110	A	263	ASP	-1	-0.884	-0.908	36.380	0.034	0.034	0.000	0.000	0.000	0.000
111	A	264	LYS	1	0.964	0.962	33.408	-0.089	-0.089	0.000	0.000	0.000	0.000
112	A	265	SER	0	0.008	-0.020	31.388	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	266	LEU	0	-0.026	0.000	25.995	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	267	ARG	1	1.013	1.010	29.807	-0.028	-0.028	0.000	0.000	0.000	0.000
115	A	268	VAL	0	0.099	0.073	31.567	-0.009	-0.009	0.000	0.000	0.000	0.000
116	A	269	MET	0	-0.056	-0.026	28.638	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	270	SER	0	-0.020	-0.023	28.975	-0.007	-0.007	0.000	0.000	0.000	0.000
118	A	271	GLN	0	0.023	0.009	30.820	-0.003	-0.003	0.000	0.000	0.000	0.000
119	A	272	LYS	1	0.953	0.970	34.340	-0.012	-0.012	0.000	0.000	0.000	0.000
120	A	273	PHE	0	-0.052	-0.005	27.971	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	274	VAL	0	0.058	0.012	31.587	-0.005	-0.005	0.000	0.000	0.000	0.000
122	A	275	MET	0	-0.092	0.003	33.765	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	276	LEU	0	-0.017	-0.020	33.214	0.001	0.001	0.000	0.000	0.000	0.000
124	A	277	PHE	0	0.011	0.013	29.283	-0.006	-0.006	0.000	0.000	0.000	0.000
125	A	278	LEU	0	-0.085	-0.029	35.236	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	279	VAL	0	0.031	0.018	38.357	0.006	0.006	0.000	0.000	0.000	0.000
127	A	280	SER	0	0.014	-0.002	40.280	-0.005	-0.005	0.000	0.000	0.000	0.000
128	A	281	THR	0	-0.045	-0.028	40.361	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	282	PRO	0	-0.003	-0.007	35.466	0.004	0.004	0.000	0.000	0.000	0.000
130	A	283	GLN	0	-0.005	-0.005	35.680	0.002	0.002	0.000	0.000	0.000	0.000
131	A	284	ILE	0	0.029	0.071	31.417	0.005	0.005	0.000	0.000	0.000	0.000
132	A	285	VAL	0	0.018	-0.014	28.238	0.003	0.003	0.000	0.000	0.000	0.000
133	A	286	SER	0	-0.010	-0.027	29.642	0.004	0.004	0.000	0.000	0.000	0.000
134	A	287	LEU	0	0.070	0.044	31.706	0.011	0.011	0.000	0.000	0.000	0.000
135	A	288	GLU	-1	-0.747	-0.892	32.944	-0.032	-0.032	0.000	0.000	0.000	0.000
136	A	289	VAL	0	-0.078	-0.034	29.723	0.006	0.006	0.000	0.000	0.000	0.000
137	A	290	ALA	0	0.041	0.020	32.877	0.010	0.010	0.000	0.000	0.000	0.000
138	A	291	ALA	0	0.072	0.039	36.161	0.004	0.004	0.000	0.000	0.000	0.000
139	A	292	LYS	1	0.808	0.893	32.474	0.006	0.006	0.000	0.000	0.000	0.000
140	A	293	ILE	0	-0.066	-0.039	33.237	0.008	0.008	0.000	0.000	0.000	0.000
141	A	294	LEU	0	0.099	0.051	36.771	0.003	0.003	0.000	0.000	0.000	0.000
142	A	295	ILE	0	-0.058	-0.020	36.518	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	296	GLY	0	-0.140	-0.073	37.384	0.002	0.002	0.000	0.000	0.000	0.000
144	A	297	GLU	-1	-0.971	-0.979	38.392	0.079	0.079	0.000	0.000	0.000	0.000
145	A	298	ASP	-1	-0.970	-0.984	40.594	0.032	0.032	0.000	0.000	0.000	0.000
146	A	299	HIS	0	0.030	0.005	43.528	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	300	VAL	0	-0.042	-0.003	44.254	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	301	GLU	-1	-0.923	-0.949	41.534	0.073	0.073	0.000	0.000	0.000	0.000
149	A	302	ASP	-1	-0.912	-0.972	39.371	0.069	0.069	0.000	0.000	0.000	0.000
150	A	303	LEU	0	-0.054	-0.034	36.507	0.007	0.007	0.000	0.000	0.000	0.000
151	A	304	ASP	-1	-0.784	-0.856	36.310	0.069	0.069	0.000	0.000	0.000	0.000
152	A	305	LYS	1	0.914	0.981	33.187	-0.100	-0.100	0.000	0.000	0.000	0.000
153	A	306	SER	0	-0.118	-0.106	30.598	0.009	0.009	0.000	0.000	0.000	0.000
154	A	307	LYS	1	0.996	1.015	30.374	-0.137	-0.137	0.000	0.000	0.000	0.000
155	A	308	PHE	0	0.113	0.027	29.934	0.000	0.000	0.000	0.000	0.000	0.000
156	A	309	LYS	1	1.010	1.001	26.092	-0.164	-0.164	0.000	0.000	0.000	0.000
157	A	310	THR	0	-0.069	-0.055	24.929	0.003	0.003	0.000	0.000	0.000	0.000
158	A	311	LYS	1	0.916	0.966	26.050	-0.059	-0.059	0.000	0.000	0.000	0.000
159	A	312	ILE	0	0.064	0.042	24.734	-0.012	-0.012	0.000	0.000	0.000	0.000
160	A	313	ARG	1	0.885	0.957	21.318	-0.185	-0.185	0.000	0.000	0.000	0.000
161	A	314	ARG	1	0.919	0.954	20.713	-0.144	-0.144	0.000	0.000	0.000	0.000
162	A	315	LEU	0	0.040	0.034	24.500	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	316	TYR	0	-0.007	-0.012	20.814	-0.014	-0.014	0.000	0.000	0.000	0.000
164	A	317	ASP	-1	-0.942	-0.967	20.066	-0.026	-0.026	0.000	0.000	0.000	0.000
165	A	318	ILE	0	-0.007	-0.022	21.340	-0.022	-0.022	0.000	0.000	0.000	0.000
166	A	319	ALA	0	0.008	0.019	22.780	-0.014	-0.014	0.000	0.000	0.000	0.000
167	A	320	ASN	0	-0.002	-0.018	16.778	0.007	0.007	0.000	0.000	0.000	0.000
168	A	321	VAL	0	-0.045	-0.018	20.129	-0.036	-0.036	0.000	0.000	0.000	0.000
169	A	322	LEU	0	0.003	-0.007	21.451	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	323	SER	0	-0.074	-0.030	20.281	0.001	0.001	0.000	0.000	0.000	0.000
171	A	324	SER	0	-0.031	-0.013	19.508	-0.052	-0.052	0.000	0.000	0.000	0.000
172	A	325	LEU	0	-0.011	0.006	21.424	0.024	0.024	0.000	0.000	0.000	0.000
173	A	326	ASP	-1	-0.800	-0.916	24.218	-0.182	-0.182	0.000	0.000	0.000	0.000
174	A	327	LEU	0	-0.166	-0.085	26.927	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	328	ILE	0	0.093	0.051	24.796	0.015	0.015	0.000	0.000	0.000	0.000
176	A	329	LYS	1	0.860	0.933	26.231	0.115	0.115	0.000	0.000	0.000	0.000
177	A	330	LYS	1	0.981	0.996	19.480	0.215	0.215	0.000	0.000	0.000	0.000
178	A	331	VAL	0	-0.067	-0.028	24.047	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	332	HIS	0	0.051	0.025	25.377	0.002	0.002	0.000	0.000	0.000	0.000
180	A	333	VAL	0	0.009	0.003	24.294	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	334	THR	0	-0.093	-0.060	26.401	0.010	0.010	0.000	0.000	0.000	0.000
182	A	335	GLU	-1	-0.809	-0.911	24.335	-0.169	-0.169	0.000	0.000	0.000	0.000
183	A	336	GLU	-1	-0.791	-0.899	28.704	-0.063	-0.063	0.000	0.000	0.000	0.000
184	A	337	ARG	1	0.801	0.899	28.682	0.148	0.148	0.000	0.000	0.000	0.000
185	A	338	GLY	0	0.152	0.072	31.158	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	339	ARG	1	0.854	0.933	30.477	0.153	0.153	0.000	0.000	0.000	0.000
187	A	340	LYS	1	0.932	0.959	33.435	0.117	0.117	0.000	0.000	0.000	0.000
188	A	341	PRO	-1	-0.790	-0.865	35.813	-0.072	-0.072	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:110:GLN )