FMO DATABASE

FMODB ID: NNJ4Q

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2003521.398398
FMO2-HF: Nuclear repulsion	1931009.153521
FMO2-HF: Total energy	-72512.244877
FMO2-MP2: Total energy	-72724.659743

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.
-5.07	-0.862	0.369	-2.165	-2.413	-0.004

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 : 0.015 / q_NPA : 0.010

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	0.039	0.013	2.836	-4.742	-0.534	0.369	-2.165	-2.413	-0.004
4	A	187	THR	0	-0.074	-0.059	5.489	0.570	0.570	0.000	0.000	0.000	0.000
5	A	188	GLY	0	0.046	0.038	8.589	0.079	0.079	0.000	0.000	0.000	0.000
6	A	189	SER	0	-0.042	-0.037	11.612	0.073	0.073	0.000	0.000	0.000	0.000
7	A	190	ALA	0	0.011	0.004	14.821	0.079	0.079	0.000	0.000	0.000	0.000
8	A	191	GLU	-1	-0.930	-0.946	11.873	-0.746	-0.746	0.000	0.000	0.000	0.000
9	A	192	GLY	0	0.018	0.007	15.372	0.060	0.060	0.000	0.000	0.000	0.000
10	A	193	MET	0	-0.043	0.003	16.149	-0.045	-0.045	0.000	0.000	0.000	0.000
11	A	194	GLN	0	-0.007	-0.013	16.720	0.039	0.039	0.000	0.000	0.000	0.000
12	A	195	PHE	0	-0.032	-0.041	18.135	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	196	ASP	-1	-0.864	-0.928	19.159	-0.329	-0.329	0.000	0.000	0.000	0.000
14	A	197	ARG	1	0.798	0.907	21.977	0.218	0.218	0.000	0.000	0.000	0.000
15	A	198	GLY	0	0.088	0.069	25.296	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	199	TYR	0	-0.056	-0.027	27.240	0.007	0.007	0.000	0.000	0.000	0.000
17	A	200	LEU	0	0.017	0.006	30.567	0.006	0.006	0.000	0.000	0.000	0.000
18	A	201	SER	0	0.011	-0.002	33.682	0.010	0.010	0.000	0.000	0.000	0.000
19	A	202	PRO	0	0.021	0.016	34.282	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	203	TYR	0	-0.022	-0.024	35.362	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	204	PHE	0	-0.017	-0.009	33.600	0.001	0.001	0.000	0.000	0.000	0.000
22	A	205	ILE	0	-0.064	-0.010	31.592	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	206	ASN	0	-0.035	-0.025	31.913	0.002	0.002	0.000	0.000	0.000	0.000
24	A	207	LYS	1	0.921	0.997	29.147	0.181	0.181	0.000	0.000	0.000	0.000
25	A	208	PRO	0	0.009	-0.006	31.301	-0.005	-0.005	0.000	0.000	0.000	0.000
26	A	209	GLU	-1	-0.907	-0.955	31.058	-0.140	-0.140	0.000	0.000	0.000	0.000
27	A	210	THR	0	0.001	-0.008	26.800	0.000	0.000	0.000	0.000	0.000	0.000
28	A	211	GLY	0	-0.034	-0.014	28.014	-0.007	-0.007	0.000	0.000	0.000	0.000
29	A	212	ALA	0	-0.008	-0.011	26.699	-0.005	-0.005	0.000	0.000	0.000	0.000
30	A	213	VAL	0	-0.005	-0.006	28.202	0.014	0.014	0.000	0.000	0.000	0.000
31	A	214	GLU	-1	-0.852	-0.924	26.597	-0.238	-0.238	0.000	0.000	0.000	0.000
32	A	215	LEU	0	-0.036	-0.012	28.633	0.017	0.017	0.000	0.000	0.000	0.000
33	A	216	GLU	-1	-0.778	-0.880	28.857	-0.233	-0.233	0.000	0.000	0.000	0.000
34	A	217	SER	0	-0.013	-0.014	29.788	0.013	0.013	0.000	0.000	0.000	0.000
35	A	218	PRO	0	-0.058	-0.013	29.096	0.014	0.014	0.000	0.000	0.000	0.000
36	A	219	PHE	0	0.061	0.023	31.265	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	220	ILE	0	-0.029	-0.031	27.374	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	221	LEU	0	0.042	0.031	31.697	0.003	0.003	0.000	0.000	0.000	0.000
39	A	222	LEU	0	0.008	-0.001	28.408	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	223	ALA	0	0.025	0.017	32.644	0.008	0.008	0.000	0.000	0.000	0.000
41	A	224	ASP	-1	-0.882	-0.924	33.822	-0.120	-0.120	0.000	0.000	0.000	0.000
42	A	225	LYS	1	0.900	0.967	34.841	0.096	0.096	0.000	0.000	0.000	0.000
43	A	226	LYS	1	0.791	0.910	36.793	0.092	0.092	0.000	0.000	0.000	0.000
44	A	227	ILE	0	0.020	0.002	37.026	0.004	0.004	0.000	0.000	0.000	0.000
45	A	228	SER	0	0.050	0.016	40.519	0.001	0.001	0.000	0.000	0.000	0.000
46	A	229	ASN	0	-0.038	-0.031	43.968	0.002	0.002	0.000	0.000	0.000	0.000
47	A	230	ILE	0	0.104	0.035	42.308	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	231	ARG	1	0.980	0.989	44.918	0.068	0.068	0.000	0.000	0.000	0.000
49	A	232	GLU	-1	-0.911	-0.959	44.072	-0.085	-0.085	0.000	0.000	0.000	0.000
50	A	233	MET	0	0.040	0.013	38.774	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	234	LEU	0	-0.009	-0.002	43.352	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	235	PRO	0	0.008	0.019	45.500	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	236	VAL	0	0.085	0.046	40.136	0.000	0.000	0.000	0.000	0.000	0.000
54	A	237	LEU	0	-0.025	-0.010	40.610	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	238	GLU	-1	-0.857	-0.927	42.471	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	239	ALA	0	-0.028	-0.018	42.731	0.000	0.000	0.000	0.000	0.000	0.000
57	A	240	VAL	0	0.010	-0.002	37.945	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	241	ALA	0	-0.004	-0.004	40.778	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	242	LYS	1	0.779	0.885	43.070	0.081	0.081	0.000	0.000	0.000	0.000
60	A	243	ALA	0	-0.032	-0.006	40.240	0.001	0.001	0.000	0.000	0.000	0.000
61	A	244	GLY	0	-0.008	0.013	40.956	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	245	LYS	1	0.795	0.897	33.505	0.156	0.156	0.000	0.000	0.000	0.000
63	A	246	PRO	0	-0.035	-0.018	33.492	0.005	0.005	0.000	0.000	0.000	0.000
64	A	247	LEU	0	-0.020	-0.005	34.257	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	248	LEU	0	0.004	0.009	27.534	0.002	0.002	0.000	0.000	0.000	0.000
66	A	249	ILE	0	-0.019	-0.023	31.922	0.002	0.002	0.000	0.000	0.000	0.000
67	A	250	ILE	0	0.001	0.005	27.070	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	251	ALA	0	0.054	0.028	31.079	0.004	0.004	0.000	0.000	0.000	0.000
69	A	252	GLU	-1	-0.890	-0.942	32.289	-0.113	-0.113	0.000	0.000	0.000	0.000
70	A	253	ASP	-1	-0.771	-0.908	33.737	-0.116	-0.116	0.000	0.000	0.000	0.000
71	A	254	VAL	0	-0.044	-0.006	35.709	0.001	0.001	0.000	0.000	0.000	0.000
72	A	255	GLU	-1	-0.862	-0.919	38.333	-0.083	-0.083	0.000	0.000	0.000	0.000
73	A	256	GLY	0	0.008	-0.004	41.675	-0.002	-0.002	0.000	0.000	0.000	0.000
74	A	257	GLU	-1	-0.907	-0.953	43.034	-0.071	-0.071	0.000	0.000	0.000	0.000
75	A	258	ALA	0	0.007	0.000	42.216	0.000	0.000	0.000	0.000	0.000	0.000
76	A	259	LEU	0	0.002	-0.004	37.187	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	260	ALA	0	0.028	0.019	40.945	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	261	THR	0	-0.030	-0.021	43.803	0.001	0.001	0.000	0.000	0.000	0.000
79	A	262	LEU	0	0.022	0.019	38.013	0.000	0.000	0.000	0.000	0.000	0.000
80	A	263	VAL	0	0.009	0.002	39.330	-0.002	-0.002	0.000	0.000	0.000	0.000
81	A	264	VAL	0	0.005	0.005	41.394	0.000	0.000	0.000	0.000	0.000	0.000
82	A	265	ASN	0	-0.035	-0.035	43.319	0.002	0.002	0.000	0.000	0.000	0.000
83	A	266	THR	0	0.045	0.037	37.660	-0.002	-0.002	0.000	0.000	0.000	0.000
84	A	267	MET	0	-0.067	-0.036	41.069	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	268	ARG	1	0.906	0.952	42.539	0.075	0.075	0.000	0.000	0.000	0.000
86	A	269	GLY	0	-0.047	-0.022	42.428	0.002	0.002	0.000	0.000	0.000	0.000
87	A	270	ILE	0	-0.035	-0.001	43.502	0.000	0.000	0.000	0.000	0.000	0.000
88	A	271	VAL	0	0.067	0.030	40.820	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	272	LYS	1	0.855	0.945	36.577	0.115	0.115	0.000	0.000	0.000	0.000
90	A	273	VAL	0	0.029	0.009	35.640	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	274	ALA	0	0.023	0.015	31.834	0.001	0.001	0.000	0.000	0.000	0.000
92	A	275	ALA	0	0.006	0.018	32.936	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	276	VAL	0	0.005	-0.002	27.633	0.002	0.002	0.000	0.000	0.000	0.000
94	A	277	LYS	1	0.830	0.901	29.575	0.131	0.131	0.000	0.000	0.000	0.000
95	A	278	ALA	0	0.050	0.019	28.149	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	279	PRO	0	0.030	0.011	23.298	0.009	0.009	0.000	0.000	0.000	0.000
97	A	280	GLY	0	0.011	-0.004	24.579	0.009	0.009	0.000	0.000	0.000	0.000
98	A	281	PHE	0	0.008	-0.015	25.201	0.010	0.010	0.000	0.000	0.000	0.000
99	A	282	GLY	0	0.049	0.021	27.633	-0.005	-0.005	0.000	0.000	0.000	0.000
100	A	283	ASP	-1	-0.823	-0.916	28.458	-0.116	-0.116	0.000	0.000	0.000	0.000
101	A	284	ARG	1	0.799	0.876	18.200	0.291	0.291	0.000	0.000	0.000	0.000
102	A	285	ARG	1	0.865	0.958	25.197	0.130	0.130	0.000	0.000	0.000	0.000
103	A	286	LYS	1	0.888	0.928	27.184	0.104	0.104	0.000	0.000	0.000	0.000
104	A	287	ALA	0	-0.020	-0.001	24.603	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	288	MET	0	-0.011	-0.010	21.714	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	289	LEU	0	-0.016	0.002	24.287	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	290	GLN	0	0.029	0.011	27.144	-0.008	-0.008	0.000	0.000	0.000	0.000
108	A	291	ASP	-1	-0.757	-0.854	21.577	-0.293	-0.293	0.000	0.000	0.000	0.000
109	A	292	ILE	0	0.006	-0.004	23.595	-0.013	-0.013	0.000	0.000	0.000	0.000
110	A	293	ALA	0	-0.028	0.013	24.987	0.000	0.000	0.000	0.000	0.000	0.000
111	A	294	THR	0	0.011	0.002	25.119	0.005	0.005	0.000	0.000	0.000	0.000
112	A	295	LEU	0	-0.045	-0.024	20.823	0.001	0.001	0.000	0.000	0.000	0.000
113	A	296	THR	0	-0.058	-0.053	24.388	0.004	0.004	0.000	0.000	0.000	0.000
114	A	297	GLY	0	0.048	0.040	27.240	0.011	0.011	0.000	0.000	0.000	0.000
115	A	298	GLY	0	0.005	0.013	29.877	0.011	0.011	0.000	0.000	0.000	0.000
116	A	299	THR	0	-0.025	-0.017	31.729	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	300	VAL	0	-0.084	-0.044	30.784	0.001	0.001	0.000	0.000	0.000	0.000
118	A	301	ILE	0	0.001	-0.008	33.596	0.008	0.008	0.000	0.000	0.000	0.000
119	A	302	SER	0	0.025	-0.020	36.066	0.001	0.001	0.000	0.000	0.000	0.000
120	A	303	GLU	-1	-0.827	-0.934	38.131	-0.090	-0.090	0.000	0.000	0.000	0.000
121	A	304	GLU	-1	-0.965	-0.959	36.550	-0.093	-0.093	0.000	0.000	0.000	0.000
122	A	305	ILE	0	-0.035	-0.025	36.397	0.003	0.003	0.000	0.000	0.000	0.000
123	A	306	GLY	0	-0.030	-0.007	40.396	0.001	0.001	0.000	0.000	0.000	0.000
124	A	307	MET	0	-0.065	-0.008	38.460	0.000	0.000	0.000	0.000	0.000	0.000
125	A	308	GLU	-1	-0.796	-0.894	42.350	-0.076	-0.076	0.000	0.000	0.000	0.000
126	A	309	LEU	0	0.010	0.017	39.355	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	310	GLH	0	-0.097	-0.074	42.323	-0.003	-0.003	0.000	0.000	0.000	0.000
128	A	311	LYS	1	0.850	0.909	44.743	0.076	0.076	0.000	0.000	0.000	0.000
129	A	312	ALA	0	0.014	0.039	40.005	0.000	0.000	0.000	0.000	0.000	0.000
130	A	313	THR	0	-0.058	-0.047	40.988	0.004	0.004	0.000	0.000	0.000	0.000
131	A	314	LEU	0	0.013	-0.026	39.034	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	315	GLU	-1	-0.965	-0.969	37.419	-0.112	-0.112	0.000	0.000	0.000	0.000
133	A	316	ASP	-1	-0.807	-0.892	36.505	-0.118	-0.118	0.000	0.000	0.000	0.000
134	A	317	LEU	0	-0.098	-0.043	34.420	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	318	GLY	0	0.083	0.043	30.354	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	319	GLN	0	-0.066	-0.041	29.724	0.010	0.010	0.000	0.000	0.000	0.000
137	A	320	ALA	0	0.053	0.019	25.302	-0.015	-0.015	0.000	0.000	0.000	0.000
138	A	321	LYS	1	0.826	0.927	21.792	0.355	0.355	0.000	0.000	0.000	0.000
139	A	322	ARG	1	0.782	0.849	23.974	0.269	0.269	0.000	0.000	0.000	0.000
140	A	323	VAL	0	-0.001	0.012	24.832	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	324	VAL	0	0.000	0.000	22.925	0.018	0.018	0.000	0.000	0.000	0.000
142	A	325	ILE	0	-0.024	-0.009	23.968	-0.016	-0.016	0.000	0.000	0.000	0.000
143	A	326	ASN	0	-0.014	-0.009	22.075	0.025	0.025	0.000	0.000	0.000	0.000
144	A	327	LYS	1	0.940	0.960	26.234	0.184	0.184	0.000	0.000	0.000	0.000
145	A	328	ASP	-1	-0.886	-0.939	23.209	-0.188	-0.188	0.000	0.000	0.000	0.000
146	A	329	THR	0	-0.030	-0.004	19.590	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	330	THR	0	0.010	-0.013	22.388	0.024	0.024	0.000	0.000	0.000	0.000
148	A	331	THR	0	-0.023	-0.006	18.760	-0.035	-0.035	0.000	0.000	0.000	0.000
149	A	332	ILE	0	-0.010	-0.008	21.053	0.031	0.031	0.000	0.000	0.000	0.000
150	A	333	ILE	0	-0.001	-0.012	20.215	-0.035	-0.035	0.000	0.000	0.000	0.000
151	A	334	ASP	-1	-0.761	-0.880	20.938	-0.334	-0.334	0.000	0.000	0.000	0.000
152	A	335	GLY	0	-0.001	0.004	22.482	0.032	0.032	0.000	0.000	0.000	0.000
153	A	336	VAL	0	-0.025	-0.026	24.528	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	337	GLY	0	-0.007	0.010	26.216	0.016	0.016	0.000	0.000	0.000	0.000
155	A	338	GLU	-1	-0.932	-0.969	26.494	-0.174	-0.174	0.000	0.000	0.000	0.000
156	A	339	GLU	-1	-0.877	-0.949	23.448	-0.296	-0.296	0.000	0.000	0.000	0.000
157	A	340	ALA	0	-0.027	-0.024	23.549	-0.016	-0.016	0.000	0.000	0.000	0.000
158	A	341	ALA	0	0.039	0.034	25.252	0.001	0.001	0.000	0.000	0.000	0.000
159	A	342	ILE	0	0.031	0.016	20.567	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	343	GLN	0	-0.021	-0.016	18.273	-0.034	-0.034	0.000	0.000	0.000	0.000
161	A	344	GLY	0	0.005	0.010	21.261	0.000	0.000	0.000	0.000	0.000	0.000
162	A	345	ARG	1	0.835	0.899	22.443	0.235	0.235	0.000	0.000	0.000	0.000
163	A	346	VAL	0	0.019	-0.003	16.350	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	347	ALA	0	-0.043	-0.026	18.771	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	348	GLN	0	0.018	0.013	20.503	0.008	0.008	0.000	0.000	0.000	0.000
166	A	349	ILE	0	-0.019	-0.007	17.498	0.020	0.020	0.000	0.000	0.000	0.000
167	A	350	ARG	1	0.947	0.973	14.663	0.398	0.398	0.000	0.000	0.000	0.000
168	A	351	GLN	0	-0.027	-0.011	17.903	0.017	0.017	0.000	0.000	0.000	0.000
169	A	352	GLN	0	0.013	-0.008	21.006	0.000	0.000	0.000	0.000	0.000	0.000
170	A	353	ILE	0	-0.042	-0.020	14.526	0.014	0.014	0.000	0.000	0.000	0.000
171	A	354	GLU	-1	-0.936	-0.971	16.833	-0.035	-0.035	0.000	0.000	0.000	0.000
172	A	355	GLU	-1	-0.929	-0.945	19.691	-0.061	-0.061	0.000	0.000	0.000	0.000
173	A	356	ALA	0	-0.056	-0.007	19.643	0.011	0.011	0.000	0.000	0.000	0.000
174	A	357	THR	0	-0.017	-0.016	21.778	0.016	0.016	0.000	0.000	0.000	0.000
175	A	358	SER	0	-0.061	-0.071	21.279	0.018	0.018	0.000	0.000	0.000	0.000
176	A	359	ASP	-1	-0.875	-0.944	15.219	-0.007	-0.007	0.000	0.000	0.000	0.000
177	A	360	TYR	0	0.007	0.011	16.681	-0.049	-0.049	0.000	0.000	0.000	0.000
178	A	361	ASP	-1	-0.842	-0.900	18.282	-0.135	-0.135	0.000	0.000	0.000	0.000
179	A	362	ARG	1	0.893	0.945	15.275	0.003	0.003	0.000	0.000	0.000	0.000
180	A	363	GLU	-1	-0.820	-0.898	12.154	-0.503	-0.503	0.000	0.000	0.000	0.000
181	A	364	LYS	1	0.779	0.871	14.547	0.246	0.246	0.000	0.000	0.000	0.000
182	A	365	LEU	0	-0.011	0.008	17.249	-0.036	-0.036	0.000	0.000	0.000	0.000
183	A	366	GLN	0	0.071	0.029	9.821	0.068	0.068	0.000	0.000	0.000	0.000
184	A	367	GLU	-1	-0.799	-0.874	13.147	-0.474	-0.474	0.000	0.000	0.000	0.000
185	A	368	ARG	1	0.838	0.900	14.337	0.241	0.241	0.000	0.000	0.000	0.000
186	A	369	VAL	0	-0.017	0.005	13.217	0.003	0.003	0.000	0.000	0.000	0.000
187	A	370	ALA	0	-0.017	-0.009	11.324	-0.041	-0.041	0.000	0.000	0.000	0.000
188	A	371	LYS	1	0.866	0.937	12.978	0.435	0.435	0.000	0.000	0.000	0.000
189	A	372	LEU	0	-0.003	-0.012	15.977	0.019	0.019	0.000	0.000	0.000	0.000
190	A	373	ALA	0	-0.016	-0.011	13.310	0.021	0.021	0.000	0.000	0.000	0.000
191	A	374	GLY	0	-0.001	0.006	14.472	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	375	GLY	0	-0.025	0.001	15.100	0.042	0.042	0.000	0.000	0.000	0.000
193	A	376	VAL	0	0.003	0.020	17.375	0.061	0.061	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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