FMO DATABASE

FMODB ID: 894LY

Calculation Name: 3VZ6-A-Xray372

Preferred Name: 60 kDa chaperonin

Target Type: SINGLE PROTEIN

Ligand Name:

ligand 3-letter code:

PDB ID: 3VZ6

Chain ID: A

ChEMBL ID: CHEMBL4296299

UniProt ID: P0A6F5

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2004442.066728
FMO2-HF: Nuclear repulsion	1931931.147745
FMO2-HF: Total energy	-72510.918983
FMO2-MP2: Total energy	-72723.466584

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:184:ILE)

Summations of interaction energy for fragment #1(A:184:ILE)

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.
-5.397	-1.945	0.714	-1.729	-2.436	-0.012

Interaction energy analysis for fragmet #1(A:184:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.012 / q_NPA : -0.018

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	186	LEU	0	0.033	0.012	2.668	-4.891	-1.518	0.715	-1.725	-2.362	-0.012
4	A	187	THR	0	-0.062	-0.054	5.320	0.617	0.696	-0.001	-0.004	-0.074	0.000
5	A	188	GLY	0	0.054	0.039	8.453	0.034	0.034	0.000	0.000	0.000	0.000
6	A	189	SER	0	-0.049	-0.041	11.402	0.077	0.077	0.000	0.000	0.000	0.000
7	A	190	ALA	0	0.003	-0.003	14.636	0.077	0.077	0.000	0.000	0.000	0.000
8	A	191	GLU	-1	-0.921	-0.937	11.727	-0.783	-0.783	0.000	0.000	0.000	0.000
9	A	192	GLY	0	0.013	0.007	15.194	0.045	0.045	0.000	0.000	0.000	0.000
10	A	193	MET	0	-0.045	0.003	15.984	-0.051	-0.051	0.000	0.000	0.000	0.000
11	A	194	GLN	0	0.020	0.009	16.581	0.029	0.029	0.000	0.000	0.000	0.000
12	A	195	PHE	0	-0.064	-0.050	18.033	-0.016	-0.016	0.000	0.000	0.000	0.000
13	A	196	ASP	-1	-0.846	-0.917	19.421	-0.389	-0.389	0.000	0.000	0.000	0.000
14	A	197	ARG	1	0.769	0.892	21.927	0.238	0.238	0.000	0.000	0.000	0.000
15	A	198	GLY	0	0.092	0.070	25.219	-0.013	-0.013	0.000	0.000	0.000	0.000
16	A	199	TYR	0	-0.060	-0.026	27.173	0.010	0.010	0.000	0.000	0.000	0.000
17	A	200	LEU	0	0.021	0.006	30.487	0.002	0.002	0.000	0.000	0.000	0.000
18	A	201	SER	0	0.019	0.000	33.610	0.009	0.009	0.000	0.000	0.000	0.000
19	A	202	PRO	0	0.019	0.016	34.215	-0.006	-0.006	0.000	0.000	0.000	0.000
20	A	203	TYR	0	-0.018	-0.020	35.293	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	204	PHE	0	-0.015	-0.007	33.486	0.003	0.003	0.000	0.000	0.000	0.000
22	A	205	ILE	0	-0.064	-0.011	31.447	-0.005	-0.005	0.000	0.000	0.000	0.000
23	A	206	ASN	0	-0.033	-0.017	31.774	0.001	0.001	0.000	0.000	0.000	0.000
24	A	207	LYS	1	0.910	0.987	29.099	0.182	0.182	0.000	0.000	0.000	0.000
25	A	208	PRO	0	0.013	-0.001	31.211	-0.009	-0.009	0.000	0.000	0.000	0.000
26	A	209	GLU	-1	-0.896	-0.956	30.786	-0.159	-0.159	0.000	0.000	0.000	0.000
27	A	210	THR	0	-0.003	-0.009	26.650	-0.003	-0.003	0.000	0.000	0.000	0.000
28	A	211	GLY	0	-0.041	-0.014	27.948	-0.011	-0.011	0.000	0.000	0.000	0.000
29	A	212	ALA	0	-0.014	-0.012	26.602	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	213	VAL	0	-0.008	-0.005	28.089	0.016	0.016	0.000	0.000	0.000	0.000
31	A	214	GLU	-1	-0.905	-0.969	26.291	-0.247	-0.247	0.000	0.000	0.000	0.000
32	A	215	LEU	0	-0.044	-0.020	28.482	0.017	0.017	0.000	0.000	0.000	0.000
33	A	216	GLU	-1	-0.881	-0.955	28.545	-0.204	-0.204	0.000	0.000	0.000	0.000
34	A	217	SER	0	-0.023	-0.018	29.603	0.013	0.013	0.000	0.000	0.000	0.000
35	A	218	PRO	0	-0.069	-0.029	28.844	0.012	0.012	0.000	0.000	0.000	0.000
36	A	219	PHE	0	0.067	0.027	31.079	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	220	ILE	0	-0.025	-0.030	27.258	-0.008	-0.008	0.000	0.000	0.000	0.000
38	A	221	LEU	0	0.029	0.027	31.533	0.006	0.006	0.000	0.000	0.000	0.000
39	A	222	LEU	0	0.001	-0.006	28.212	-0.009	-0.009	0.000	0.000	0.000	0.000
40	A	223	ALA	0	0.022	0.014	32.507	0.009	0.009	0.000	0.000	0.000	0.000
41	A	224	ASP	-1	-0.899	-0.929	33.715	-0.102	-0.102	0.000	0.000	0.000	0.000
42	A	225	LYS	1	0.949	0.982	34.708	0.082	0.082	0.000	0.000	0.000	0.000
43	A	226	LYS	1	0.885	0.951	36.700	0.092	0.092	0.000	0.000	0.000	0.000
44	A	227	ILE	0	0.018	0.004	37.141	0.005	0.005	0.000	0.000	0.000	0.000
45	A	228	SER	0	0.045	0.002	40.422	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	229	ASN	0	-0.016	-0.023	43.880	0.001	0.001	0.000	0.000	0.000	0.000
47	A	230	ILE	0	0.096	0.038	42.210	0.000	0.000	0.000	0.000	0.000	0.000
48	A	231	ARG	1	0.973	0.971	44.801	0.062	0.062	0.000	0.000	0.000	0.000
49	A	232	GLU	-1	-0.899	-0.949	43.491	-0.075	-0.075	0.000	0.000	0.000	0.000
50	A	233	MET	0	0.035	0.017	38.132	-0.001	-0.001	0.000	0.000	0.000	0.000
51	A	234	LEU	0	-0.012	0.002	43.207	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	235	PRO	0	0.008	0.022	45.239	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	236	VAL	0	0.078	0.046	40.164	0.000	0.000	0.000	0.000	0.000	0.000
54	A	237	LEU	0	-0.008	-0.013	40.316	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	238	GLU	-1	-0.927	-0.975	42.315	-0.069	-0.069	0.000	0.000	0.000	0.000
56	A	239	ALA	0	-0.034	-0.020	42.401	0.001	0.001	0.000	0.000	0.000	0.000
57	A	240	VAL	0	-0.007	-0.002	38.079	0.000	0.000	0.000	0.000	0.000	0.000
58	A	241	ALA	0	0.004	-0.002	40.603	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	242	LYS	1	0.837	0.933	42.899	0.064	0.064	0.000	0.000	0.000	0.000
60	A	243	ALA	0	-0.029	-0.006	40.020	0.001	0.001	0.000	0.000	0.000	0.000
61	A	244	GLY	0	-0.009	0.013	40.762	-0.001	-0.001	0.000	0.000	0.000	0.000
62	A	245	LYS	1	0.816	0.917	33.210	0.118	0.118	0.000	0.000	0.000	0.000
63	A	246	PRO	0	-0.035	-0.017	33.237	0.004	0.004	0.000	0.000	0.000	0.000
64	A	247	LEU	0	-0.011	-0.003	34.090	0.000	0.000	0.000	0.000	0.000	0.000
65	A	248	LEU	0	-0.005	0.004	27.410	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	249	ILE	0	-0.013	-0.018	31.777	0.005	0.005	0.000	0.000	0.000	0.000
67	A	250	ILE	0	-0.004	-0.001	26.950	-0.009	-0.009	0.000	0.000	0.000	0.000
68	A	251	ALA	0	0.054	0.028	30.961	0.007	0.007	0.000	0.000	0.000	0.000
69	A	252	GLU	-1	-0.978	-0.981	32.202	-0.117	-0.117	0.000	0.000	0.000	0.000
70	A	253	ASP	-1	-0.934	-1.007	33.672	-0.129	-0.129	0.000	0.000	0.000	0.000
71	A	254	VAL	0	-0.045	-0.009	35.637	0.005	0.005	0.000	0.000	0.000	0.000
72	A	255	GLU	-1	-0.856	-0.907	38.251	-0.090	-0.090	0.000	0.000	0.000	0.000
73	A	256	GLY	0	0.011	-0.004	41.603	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	257	GLU	-1	-0.911	-0.955	42.968	-0.074	-0.074	0.000	0.000	0.000	0.000
75	A	258	ALA	0	0.004	-0.003	42.092	0.001	0.001	0.000	0.000	0.000	0.000
76	A	259	LEU	0	0.015	0.000	37.110	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	260	ALA	0	0.019	0.015	40.855	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	261	THR	0	-0.014	-0.013	43.714	0.002	0.002	0.000	0.000	0.000	0.000
79	A	262	LEU	0	0.027	0.013	37.960	0.001	0.001	0.000	0.000	0.000	0.000
80	A	263	VAL	0	0.014	0.009	39.297	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	264	VAL	0	-0.006	0.008	41.290	0.000	0.000	0.000	0.000	0.000	0.000
82	A	265	ASN	0	-0.034	-0.035	43.120	0.003	0.003	0.000	0.000	0.000	0.000
83	A	266	THR	0	-0.007	0.014	37.529	0.000	0.000	0.000	0.000	0.000	0.000
84	A	267	MET	0	-0.069	-0.037	40.940	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	268	ARG	1	0.902	0.948	42.421	0.074	0.074	0.000	0.000	0.000	0.000
86	A	269	GLY	0	-0.020	-0.015	42.342	0.002	0.002	0.000	0.000	0.000	0.000
87	A	270	ILE	0	-0.036	0.002	43.357	0.001	0.001	0.000	0.000	0.000	0.000
88	A	271	VAL	0	0.068	0.022	40.872	0.001	0.001	0.000	0.000	0.000	0.000
89	A	272	LYS	1	0.869	0.953	36.416	0.112	0.112	0.000	0.000	0.000	0.000
90	A	273	VAL	0	0.031	0.014	35.514	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	274	ALA	0	0.035	0.016	31.691	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	275	ALA	0	0.012	0.024	32.831	0.001	0.001	0.000	0.000	0.000	0.000
93	A	276	VAL	0	0.007	-0.001	27.636	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	277	LYS	1	0.931	0.965	29.525	0.160	0.160	0.000	0.000	0.000	0.000
95	A	278	ALA	0	0.085	0.041	28.065	-0.016	-0.016	0.000	0.000	0.000	0.000
96	A	279	PRO	0	0.011	0.014	23.187	0.001	0.001	0.000	0.000	0.000	0.000
97	A	280	GLY	0	0.012	-0.004	24.394	0.014	0.014	0.000	0.000	0.000	0.000
98	A	281	PHE	0	0.014	-0.015	25.137	0.009	0.009	0.000	0.000	0.000	0.000
99	A	282	GLY	0	0.054	0.023	27.480	-0.003	-0.003	0.000	0.000	0.000	0.000
100	A	283	ASP	-1	-0.805	-0.908	28.496	-0.097	-0.097	0.000	0.000	0.000	0.000
101	A	284	ARG	1	0.829	0.906	18.219	0.281	0.281	0.000	0.000	0.000	0.000
102	A	285	ARG	1	0.849	0.933	25.006	0.143	0.143	0.000	0.000	0.000	0.000
103	A	286	LYS	1	1.006	0.998	26.991	0.096	0.096	0.000	0.000	0.000	0.000
104	A	287	ALA	0	-0.008	0.007	24.458	0.001	0.001	0.000	0.000	0.000	0.000
105	A	288	MET	0	-0.015	-0.014	21.520	-0.018	-0.018	0.000	0.000	0.000	0.000
106	A	289	LEU	0	-0.010	0.008	24.109	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	290	GLN	0	0.032	0.012	26.770	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	291	ASP	-1	-0.779	-0.874	21.283	-0.204	-0.204	0.000	0.000	0.000	0.000
109	A	292	ILE	0	-0.005	-0.009	23.419	-0.006	-0.006	0.000	0.000	0.000	0.000
110	A	293	ALA	0	-0.027	0.008	24.833	0.002	0.002	0.000	0.000	0.000	0.000
111	A	294	THR	0	0.013	0.007	24.621	0.008	0.008	0.000	0.000	0.000	0.000
112	A	295	LEU	0	-0.041	-0.022	20.743	0.004	0.004	0.000	0.000	0.000	0.000
113	A	296	THR	0	-0.065	-0.052	24.200	0.004	0.004	0.000	0.000	0.000	0.000
114	A	297	GLY	0	0.055	0.041	27.050	0.007	0.007	0.000	0.000	0.000	0.000
115	A	298	GLY	0	0.002	0.013	29.699	0.007	0.007	0.000	0.000	0.000	0.000
116	A	299	THR	0	-0.012	-0.014	31.528	0.001	0.001	0.000	0.000	0.000	0.000
117	A	300	VAL	0	-0.092	-0.047	30.589	-0.003	-0.003	0.000	0.000	0.000	0.000
118	A	301	ILE	0	-0.007	-0.018	33.455	0.007	0.007	0.000	0.000	0.000	0.000
119	A	302	SER	0	0.008	-0.029	35.904	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	303	GLU	-1	-0.837	-0.940	37.938	-0.075	-0.075	0.000	0.000	0.000	0.000
121	A	304	GLU	-1	-1.036	-1.000	36.652	-0.064	-0.064	0.000	0.000	0.000	0.000
122	A	305	ILE	0	-0.035	-0.019	36.273	0.004	0.004	0.000	0.000	0.000	0.000
123	A	306	GLY	0	-0.039	-0.015	40.162	0.002	0.002	0.000	0.000	0.000	0.000
124	A	307	MET	0	-0.065	-0.006	38.182	0.000	0.000	0.000	0.000	0.000	0.000
125	A	308	GLU	-1	-0.807	-0.901	42.120	-0.062	-0.062	0.000	0.000	0.000	0.000
126	A	309	LEU	0	0.022	0.013	39.305	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	310	GLH	0	-0.117	-0.075	42.187	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	311	LYS	1	0.857	0.918	44.587	0.054	0.054	0.000	0.000	0.000	0.000
129	A	312	ALA	0	0.035	0.052	39.879	0.001	0.001	0.000	0.000	0.000	0.000
130	A	313	THR	0	-0.043	-0.033	40.824	0.002	0.002	0.000	0.000	0.000	0.000
131	A	314	LEU	0	0.003	-0.034	38.830	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	315	GLU	-1	-0.966	-0.967	37.231	-0.070	-0.070	0.000	0.000	0.000	0.000
133	A	316	ASP	-1	-0.824	-0.904	36.318	-0.079	-0.079	0.000	0.000	0.000	0.000
134	A	317	LEU	0	-0.105	-0.048	34.235	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	318	GLY	0	0.087	0.046	30.179	0.002	0.002	0.000	0.000	0.000	0.000
136	A	319	GLN	0	-0.069	-0.039	29.538	0.002	0.002	0.000	0.000	0.000	0.000
137	A	320	ALA	0	0.054	0.019	25.076	-0.008	-0.008	0.000	0.000	0.000	0.000
138	A	321	LYS	1	0.884	0.968	21.836	0.277	0.277	0.000	0.000	0.000	0.000
139	A	322	ARG	1	0.915	0.959	23.660	0.248	0.248	0.000	0.000	0.000	0.000
140	A	323	VAL	0	0.005	0.015	24.655	-0.017	-0.017	0.000	0.000	0.000	0.000
141	A	324	VAL	0	0.000	0.003	22.783	0.015	0.015	0.000	0.000	0.000	0.000
142	A	325	ILE	0	-0.019	-0.004	23.846	-0.017	-0.017	0.000	0.000	0.000	0.000
143	A	326	ASN	0	0.016	0.018	21.879	0.020	0.020	0.000	0.000	0.000	0.000
144	A	327	LYS	1	0.952	0.955	26.054	0.236	0.236	0.000	0.000	0.000	0.000
145	A	328	ASP	-1	-0.884	-0.940	23.289	-0.245	-0.245	0.000	0.000	0.000	0.000
146	A	329	THR	0	-0.077	-0.023	19.714	-0.017	-0.017	0.000	0.000	0.000	0.000
147	A	330	THR	0	0.025	-0.012	22.292	0.029	0.029	0.000	0.000	0.000	0.000
148	A	331	THR	0	-0.018	-0.010	18.782	-0.038	-0.038	0.000	0.000	0.000	0.000
149	A	332	ILE	0	-0.010	-0.011	20.895	0.030	0.030	0.000	0.000	0.000	0.000
150	A	333	ILE	0	0.012	-0.007	20.043	-0.026	-0.026	0.000	0.000	0.000	0.000
151	A	334	ASP	-1	-0.811	-0.917	20.733	-0.255	-0.255	0.000	0.000	0.000	0.000
152	A	335	GLY	0	-0.017	-0.007	22.278	0.023	0.023	0.000	0.000	0.000	0.000
153	A	336	VAL	0	-0.027	-0.028	24.325	0.001	0.001	0.000	0.000	0.000	0.000
154	A	337	GLY	0	-0.008	0.010	25.999	0.015	0.015	0.000	0.000	0.000	0.000
155	A	338	GLU	-1	-0.930	-0.967	26.275	-0.074	-0.074	0.000	0.000	0.000	0.000
156	A	339	GLU	-1	-0.861	-0.942	23.807	-0.131	-0.131	0.000	0.000	0.000	0.000
157	A	340	ALA	0	-0.032	-0.027	23.471	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	341	ALA	0	0.041	0.037	25.205	0.006	0.006	0.000	0.000	0.000	0.000
159	A	342	ILE	0	0.031	0.013	20.281	-0.005	-0.005	0.000	0.000	0.000	0.000
160	A	343	GLN	0	-0.049	-0.024	18.878	-0.022	-0.022	0.000	0.000	0.000	0.000
161	A	344	GLY	0	0.010	0.009	21.206	0.012	0.012	0.000	0.000	0.000	0.000
162	A	345	ARG	1	0.853	0.912	22.019	0.139	0.139	0.000	0.000	0.000	0.000
163	A	346	VAL	0	0.015	-0.003	16.349	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	347	ALA	0	-0.044	-0.027	18.602	0.014	0.014	0.000	0.000	0.000	0.000
165	A	348	GLN	0	0.008	0.000	20.471	0.003	0.003	0.000	0.000	0.000	0.000
166	A	349	ILE	0	-0.005	0.003	17.264	0.008	0.008	0.000	0.000	0.000	0.000
167	A	350	ARG	1	0.950	0.972	14.246	0.025	0.025	0.000	0.000	0.000	0.000
168	A	351	GLN	0	-0.009	0.007	17.804	0.034	0.034	0.000	0.000	0.000	0.000
169	A	352	GLN	0	-0.007	-0.020	20.739	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	353	ILE	0	-0.044	-0.026	14.286	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	354	GLU	-1	-0.952	-0.982	16.812	0.168	0.168	0.000	0.000	0.000	0.000
172	A	355	GLU	-1	-0.922	-0.949	19.680	0.015	0.015	0.000	0.000	0.000	0.000
173	A	356	ALA	0	-0.055	-0.001	19.570	-0.007	-0.007	0.000	0.000	0.000	0.000
174	A	357	THR	0	-0.009	-0.013	21.660	0.015	0.015	0.000	0.000	0.000	0.000
175	A	358	SER	0	-0.067	-0.051	21.295	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	359	ASP	-1	-0.887	-0.952	15.078	-0.125	-0.125	0.000	0.000	0.000	0.000
177	A	360	TYR	0	0.008	0.012	16.723	-0.050	-0.050	0.000	0.000	0.000	0.000
178	A	361	ASP	-1	-0.845	-0.927	18.312	-0.136	-0.136	0.000	0.000	0.000	0.000
179	A	362	ARG	1	0.914	0.957	15.235	-0.034	-0.034	0.000	0.000	0.000	0.000
180	A	363	GLU	-1	-0.897	-0.935	11.703	-0.606	-0.606	0.000	0.000	0.000	0.000
181	A	364	LYS	1	0.933	0.967	14.511	0.247	0.247	0.000	0.000	0.000	0.000
182	A	365	LEU	0	-0.024	-0.005	17.024	-0.026	-0.026	0.000	0.000	0.000	0.000
183	A	366	GLN	0	0.074	0.032	9.816	0.107	0.107	0.000	0.000	0.000	0.000
184	A	367	GLU	-1	-0.874	-0.938	12.969	-0.518	-0.518	0.000	0.000	0.000	0.000
185	A	368	ARG	1	0.819	0.903	14.157	0.162	0.162	0.000	0.000	0.000	0.000
186	A	369	VAL	0	-0.006	0.012	12.686	0.010	0.010	0.000	0.000	0.000	0.000
187	A	370	ALA	0	-0.010	-0.005	11.140	-0.015	-0.015	0.000	0.000	0.000	0.000
188	A	371	LYS	1	0.863	0.927	12.781	0.412	0.412	0.000	0.000	0.000	0.000
189	A	372	LEU	0	0.001	-0.016	15.835	0.013	0.013	0.000	0.000	0.000	0.000
190	A	373	ALA	0	-0.008	-0.004	13.099	0.021	0.021	0.000	0.000	0.000	0.000
191	A	374	GLY	0	-0.005	0.004	14.270	-0.012	-0.012	0.000	0.000	0.000	0.000
192	A	375	GLY	0	-0.029	0.000	14.906	0.022	0.022	0.000	0.000	0.000	0.000
193	A	376	VAL	0	-0.008	0.014	17.055	0.052	0.052	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:184:ILE)