FMO DATABASE

FMODB ID: JQ719

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2004097.937036
FMO2-HF: Nuclear repulsion	1931585.266261
FMO2-HF: Total energy	-72512.670775
FMO2-MP2: Total energy	-72724.984874

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.
-6.001	-1.602	1.029	-2.434	-2.993	-0.013

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 : 0.013 / q_NPA : 0.011

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	0.044	0.016	2.612	-5.549	-1.215	1.030	-2.430	-2.934	-0.013
4	A	187	THR	0	-0.074	-0.059	5.048	0.574	0.639	-0.001	-0.004	-0.059	0.000
5	A	188	GLY	0	0.029	0.019	8.622	-0.023	-0.023	0.000	0.000	0.000	0.000
6	A	189	SER	0	-0.055	-0.029	11.651	0.068	0.068	0.000	0.000	0.000	0.000
7	A	190	ALA	0	0.012	0.008	14.291	0.081	0.081	0.000	0.000	0.000	0.000
8	A	191	GLU	-1	-0.896	-0.946	12.033	-0.715	-0.715	0.000	0.000	0.000	0.000
9	A	192	GLY	0	0.025	0.015	15.533	0.065	0.065	0.000	0.000	0.000	0.000
10	A	193	MET	0	-0.038	0.001	16.410	-0.038	-0.038	0.000	0.000	0.000	0.000
11	A	194	GLN	0	-0.038	-0.022	16.719	0.037	0.037	0.000	0.000	0.000	0.000
12	A	195	PHE	0	-0.025	-0.044	18.131	-0.017	-0.017	0.000	0.000	0.000	0.000
13	A	196	ASP	-1	-0.809	-0.895	18.948	-0.320	-0.320	0.000	0.000	0.000	0.000
14	A	197	ARG	1	0.794	0.886	22.024	0.209	0.209	0.000	0.000	0.000	0.000
15	A	198	GLY	0	0.076	0.074	25.492	-0.015	-0.015	0.000	0.000	0.000	0.000
16	A	199	TYR	0	-0.037	-0.022	27.334	0.005	0.005	0.000	0.000	0.000	0.000
17	A	200	LEU	0	-0.003	-0.007	30.590	0.007	0.007	0.000	0.000	0.000	0.000
18	A	201	SER	0	0.005	-0.006	33.779	0.010	0.010	0.000	0.000	0.000	0.000
19	A	202	PRO	0	0.018	0.014	34.162	-0.007	-0.007	0.000	0.000	0.000	0.000
20	A	203	TYR	0	-0.020	-0.023	35.228	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	204	PHE	0	0.000	0.001	33.621	0.002	0.002	0.000	0.000	0.000	0.000
22	A	205	ILE	0	-0.084	-0.016	31.827	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	206	ASN	0	-0.038	-0.028	31.825	0.002	0.002	0.000	0.000	0.000	0.000
24	A	207	LYS	1	0.911	0.991	28.810	0.176	0.176	0.000	0.000	0.000	0.000
25	A	208	PRO	0	0.014	-0.003	31.394	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	209	GLU	-1	-0.893	-0.956	30.666	-0.133	-0.133	0.000	0.000	0.000	0.000
27	A	210	THR	0	-0.008	-0.008	26.495	0.000	0.000	0.000	0.000	0.000	0.000
28	A	211	GLY	0	-0.018	0.000	28.122	-0.004	-0.004	0.000	0.000	0.000	0.000
29	A	212	ALA	0	0.000	-0.009	26.835	-0.007	-0.007	0.000	0.000	0.000	0.000
30	A	213	VAL	0	0.008	-0.007	28.154	0.013	0.013	0.000	0.000	0.000	0.000
31	A	214	GLU	-1	-0.841	-0.912	26.383	-0.233	-0.233	0.000	0.000	0.000	0.000
32	A	215	LEU	0	-0.014	-0.001	28.454	0.018	0.018	0.000	0.000	0.000	0.000
33	A	216	GLU	-1	-0.747	-0.855	28.430	-0.232	-0.232	0.000	0.000	0.000	0.000
34	A	217	SER	0	-0.020	-0.011	29.669	0.013	0.013	0.000	0.000	0.000	0.000
35	A	218	PRO	0	-0.059	-0.004	28.974	0.013	0.013	0.000	0.000	0.000	0.000
36	A	219	PHE	0	0.060	0.011	31.187	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	220	ILE	0	-0.012	-0.018	27.318	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	221	LEU	0	0.030	0.022	31.601	0.002	0.002	0.000	0.000	0.000	0.000
39	A	222	LEU	0	0.000	-0.003	28.647	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	223	ALA	0	0.007	0.008	32.742	0.008	0.008	0.000	0.000	0.000	0.000
41	A	224	ASP	-1	-0.829	-0.892	33.289	-0.123	-0.123	0.000	0.000	0.000	0.000
42	A	225	LYS	1	0.845	0.946	34.418	0.094	0.094	0.000	0.000	0.000	0.000
43	A	226	LYS	1	0.772	0.887	36.741	0.086	0.086	0.000	0.000	0.000	0.000
44	A	227	ILE	0	0.020	0.011	36.977	0.004	0.004	0.000	0.000	0.000	0.000
45	A	228	SER	0	0.056	0.010	40.500	0.000	0.000	0.000	0.000	0.000	0.000
46	A	229	ASN	0	-0.061	-0.037	43.818	0.006	0.006	0.000	0.000	0.000	0.000
47	A	230	ILE	0	0.065	0.023	42.783	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	231	ARG	1	0.904	0.950	45.236	0.068	0.068	0.000	0.000	0.000	0.000
49	A	232	GLU	-1	-0.857	-0.934	43.898	-0.084	-0.084	0.000	0.000	0.000	0.000
50	A	233	MET	0	0.022	0.014	38.756	-0.003	-0.003	0.000	0.000	0.000	0.000
51	A	234	LEU	0	-0.024	-0.011	43.251	-0.002	-0.002	0.000	0.000	0.000	0.000
52	A	235	PRO	0	0.014	0.014	45.110	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	236	VAL	0	0.082	0.041	39.865	-0.001	-0.001	0.000	0.000	0.000	0.000
54	A	237	LEU	0	-0.031	-0.011	40.582	-0.004	-0.004	0.000	0.000	0.000	0.000
55	A	238	GLU	-1	-0.800	-0.905	42.399	-0.082	-0.082	0.000	0.000	0.000	0.000
56	A	239	ALA	0	-0.014	0.001	42.348	0.000	0.000	0.000	0.000	0.000	0.000
57	A	240	VAL	0	0.008	-0.007	37.682	-0.002	-0.002	0.000	0.000	0.000	0.000
58	A	241	ALA	0	-0.017	-0.004	40.636	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	242	LYS	1	0.759	0.869	43.254	0.082	0.082	0.000	0.000	0.000	0.000
60	A	243	ALA	0	-0.022	0.002	40.165	0.001	0.001	0.000	0.000	0.000	0.000
61	A	244	GLY	0	-0.018	0.007	40.494	-0.004	-0.004	0.000	0.000	0.000	0.000
62	A	245	LYS	1	0.804	0.897	33.613	0.157	0.157	0.000	0.000	0.000	0.000
63	A	246	PRO	0	-0.025	-0.018	33.323	0.005	0.005	0.000	0.000	0.000	0.000
64	A	247	LEU	0	-0.020	0.000	34.174	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	248	LEU	0	0.006	0.010	27.401	0.004	0.004	0.000	0.000	0.000	0.000
66	A	249	ILE	0	-0.021	-0.020	31.794	0.004	0.004	0.000	0.000	0.000	0.000
67	A	250	ILE	0	0.002	0.008	27.232	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	251	ALA	0	0.058	0.036	31.222	0.004	0.004	0.000	0.000	0.000	0.000
69	A	252	GLU	-1	-0.893	-0.941	32.272	-0.108	-0.108	0.000	0.000	0.000	0.000
70	A	253	ASP	-1	-0.770	-0.898	33.878	-0.107	-0.107	0.000	0.000	0.000	0.000
71	A	254	VAL	0	-0.029	-0.006	35.953	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	255	GLU	-1	-0.862	-0.921	38.490	-0.079	-0.079	0.000	0.000	0.000	0.000
73	A	256	GLY	0	0.000	-0.007	41.724	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	257	GLU	-1	-0.883	-0.935	43.144	-0.068	-0.068	0.000	0.000	0.000	0.000
75	A	258	ALA	0	-0.005	0.003	42.401	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	259	LEU	0	0.003	0.002	37.245	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	260	ALA	0	0.037	0.014	40.854	-0.003	-0.003	0.000	0.000	0.000	0.000
78	A	261	THR	0	-0.041	-0.029	43.607	0.001	0.001	0.000	0.000	0.000	0.000
79	A	262	LEU	0	0.021	0.013	37.895	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	263	VAL	0	0.010	0.015	39.120	-0.003	-0.003	0.000	0.000	0.000	0.000
81	A	264	VAL	0	0.012	0.005	41.149	0.000	0.000	0.000	0.000	0.000	0.000
82	A	265	ASN	0	-0.048	-0.044	43.362	0.003	0.003	0.000	0.000	0.000	0.000
83	A	266	THR	0	0.041	0.027	37.566	-0.003	-0.003	0.000	0.000	0.000	0.000
84	A	267	MET	0	-0.049	-0.023	40.938	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	268	ARG	1	0.913	0.955	42.799	0.073	0.073	0.000	0.000	0.000	0.000
86	A	269	GLY	0	-0.018	-0.009	42.673	0.002	0.002	0.000	0.000	0.000	0.000
87	A	270	ILE	0	-0.038	-0.011	43.167	-0.003	-0.003	0.000	0.000	0.000	0.000
88	A	271	VAL	0	0.062	0.035	40.414	-0.001	-0.001	0.000	0.000	0.000	0.000
89	A	272	LYS	1	0.802	0.914	36.217	0.113	0.113	0.000	0.000	0.000	0.000
90	A	273	VAL	0	0.041	0.014	35.557	-0.004	-0.004	0.000	0.000	0.000	0.000
91	A	274	ALA	0	0.014	0.005	31.673	0.001	0.001	0.000	0.000	0.000	0.000
92	A	275	ALA	0	0.004	0.017	32.801	-0.005	-0.005	0.000	0.000	0.000	0.000
93	A	276	VAL	0	0.020	0.003	28.007	0.002	0.002	0.000	0.000	0.000	0.000
94	A	277	LYS	1	0.824	0.899	29.754	0.122	0.122	0.000	0.000	0.000	0.000
95	A	278	ALA	0	0.070	0.026	28.046	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	279	PRO	0	0.005	-0.003	23.020	0.012	0.012	0.000	0.000	0.000	0.000
97	A	280	GLY	0	0.024	0.005	24.242	0.006	0.006	0.000	0.000	0.000	0.000
98	A	281	PHE	0	0.000	-0.012	24.871	0.010	0.010	0.000	0.000	0.000	0.000
99	A	282	GLY	0	0.042	0.013	27.481	-0.006	-0.006	0.000	0.000	0.000	0.000
100	A	283	ASP	-1	-0.830	-0.917	28.715	-0.117	-0.117	0.000	0.000	0.000	0.000
101	A	284	ARG	1	0.783	0.866	18.405	0.272	0.272	0.000	0.000	0.000	0.000
102	A	285	ARG	1	0.885	0.969	25.004	0.121	0.121	0.000	0.000	0.000	0.000
103	A	286	LYS	1	0.838	0.897	27.185	0.103	0.103	0.000	0.000	0.000	0.000
104	A	287	ALA	0	-0.031	-0.012	24.684	-0.007	-0.007	0.000	0.000	0.000	0.000
105	A	288	MET	0	-0.015	-0.017	21.339	-0.023	-0.023	0.000	0.000	0.000	0.000
106	A	289	LEU	0	-0.019	-0.003	24.112	-0.016	-0.016	0.000	0.000	0.000	0.000
107	A	290	GLN	0	0.034	0.017	27.284	-0.007	-0.007	0.000	0.000	0.000	0.000
108	A	291	ASP	-1	-0.759	-0.847	21.733	-0.302	-0.302	0.000	0.000	0.000	0.000
109	A	292	ILE	0	0.018	0.000	23.695	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	293	ALA	0	-0.038	0.008	24.930	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	294	THR	0	0.010	-0.004	25.180	0.005	0.005	0.000	0.000	0.000	0.000
112	A	295	LEU	0	-0.033	-0.021	20.547	0.000	0.000	0.000	0.000	0.000	0.000
113	A	296	THR	0	-0.062	-0.053	24.247	0.002	0.002	0.000	0.000	0.000	0.000
114	A	297	GLY	0	0.039	0.032	27.104	0.012	0.012	0.000	0.000	0.000	0.000
115	A	298	GLY	0	0.005	0.015	29.914	0.012	0.012	0.000	0.000	0.000	0.000
116	A	299	THR	0	-0.032	-0.025	31.615	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	300	VAL	0	-0.068	-0.031	30.993	0.001	0.001	0.000	0.000	0.000	0.000
118	A	301	ILE	0	-0.003	-0.010	33.832	0.008	0.008	0.000	0.000	0.000	0.000
119	A	302	SER	0	0.024	-0.033	36.390	0.001	0.001	0.000	0.000	0.000	0.000
120	A	303	GLU	-1	-0.815	-0.914	38.479	-0.089	-0.089	0.000	0.000	0.000	0.000
121	A	304	GLU	-1	-0.912	-0.928	36.213	-0.098	-0.098	0.000	0.000	0.000	0.000
122	A	305	ILE	0	-0.028	-0.016	36.429	0.002	0.002	0.000	0.000	0.000	0.000
123	A	306	GLY	0	-0.030	-0.008	40.360	0.000	0.000	0.000	0.000	0.000	0.000
124	A	307	MET	0	-0.061	-0.008	38.339	0.001	0.001	0.000	0.000	0.000	0.000
125	A	308	GLU	-1	-0.756	-0.874	42.387	-0.080	-0.080	0.000	0.000	0.000	0.000
126	A	309	LEU	0	-0.020	-0.003	39.478	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	310	GLH	0	-0.054	-0.070	42.553	-0.002	-0.002	0.000	0.000	0.000	0.000
128	A	311	LYS	1	0.857	0.920	44.746	0.080	0.080	0.000	0.000	0.000	0.000
129	A	312	ALA	0	0.030	0.049	40.022	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	313	THR	0	-0.056	-0.057	40.708	0.004	0.004	0.000	0.000	0.000	0.000
131	A	314	LEU	0	-0.013	-0.036	39.020	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	315	GLU	-1	-0.947	-0.959	37.226	-0.119	-0.119	0.000	0.000	0.000	0.000
133	A	316	ASP	-1	-0.814	-0.890	36.297	-0.121	-0.121	0.000	0.000	0.000	0.000
134	A	317	LEU	0	-0.096	-0.036	34.520	-0.008	-0.008	0.000	0.000	0.000	0.000
135	A	318	GLY	0	0.107	0.064	30.411	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	319	GLN	0	-0.056	-0.043	29.794	0.010	0.010	0.000	0.000	0.000	0.000
137	A	320	ALA	0	0.045	0.017	25.247	-0.016	-0.016	0.000	0.000	0.000	0.000
138	A	321	LYS	1	0.820	0.921	21.286	0.372	0.372	0.000	0.000	0.000	0.000
139	A	322	ARG	1	0.738	0.816	23.926	0.264	0.264	0.000	0.000	0.000	0.000
140	A	323	VAL	0	-0.003	0.008	24.772	-0.021	-0.021	0.000	0.000	0.000	0.000
141	A	324	VAL	0	-0.017	-0.010	22.727	0.016	0.016	0.000	0.000	0.000	0.000
142	A	325	ILE	0	-0.009	-0.005	23.844	-0.015	-0.015	0.000	0.000	0.000	0.000
143	A	326	ASN	0	-0.008	-0.015	22.275	0.023	0.023	0.000	0.000	0.000	0.000
144	A	327	LYS	1	0.901	0.956	26.451	0.168	0.168	0.000	0.000	0.000	0.000
145	A	328	ASP	-1	-0.894	-0.942	23.305	-0.171	-0.171	0.000	0.000	0.000	0.000
146	A	329	THR	0	-0.053	-0.025	19.809	-0.013	-0.013	0.000	0.000	0.000	0.000
147	A	330	THR	0	0.007	-0.013	22.748	0.022	0.022	0.000	0.000	0.000	0.000
148	A	331	THR	0	-0.017	0.005	19.006	-0.033	-0.033	0.000	0.000	0.000	0.000
149	A	332	ILE	0	-0.004	0.004	21.098	0.031	0.031	0.000	0.000	0.000	0.000
150	A	333	ILE	0	0.021	0.001	19.678	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	334	ASP	-1	-0.755	-0.877	20.857	-0.342	-0.342	0.000	0.000	0.000	0.000
152	A	335	GLY	0	-0.006	0.005	22.500	0.033	0.033	0.000	0.000	0.000	0.000
153	A	336	VAL	0	-0.032	-0.024	24.561	-0.009	-0.009	0.000	0.000	0.000	0.000
154	A	337	GLY	0	0.011	0.018	26.136	0.018	0.018	0.000	0.000	0.000	0.000
155	A	338	GLU	-1	-0.947	-0.978	26.306	-0.191	-0.191	0.000	0.000	0.000	0.000
156	A	339	GLU	-1	-0.894	-0.955	23.283	-0.328	-0.328	0.000	0.000	0.000	0.000
157	A	340	ALA	0	-0.029	-0.017	23.855	-0.017	-0.017	0.000	0.000	0.000	0.000
158	A	341	ALA	0	0.041	0.030	25.577	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	342	ILE	0	0.039	0.025	20.865	-0.007	-0.007	0.000	0.000	0.000	0.000
160	A	343	GLN	0	0.034	0.012	18.014	-0.028	-0.028	0.000	0.000	0.000	0.000
161	A	344	GLY	0	0.010	0.013	21.429	0.000	0.000	0.000	0.000	0.000	0.000
162	A	345	ARG	1	0.832	0.897	22.514	0.250	0.250	0.000	0.000	0.000	0.000
163	A	346	VAL	0	0.012	-0.011	16.702	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	347	ALA	0	-0.032	-0.019	19.063	-0.008	-0.008	0.000	0.000	0.000	0.000
165	A	348	GLN	0	0.028	0.023	20.834	0.010	0.010	0.000	0.000	0.000	0.000
166	A	349	ILE	0	-0.037	-0.008	17.680	0.019	0.019	0.000	0.000	0.000	0.000
167	A	350	ARG	1	0.882	0.934	15.371	0.434	0.434	0.000	0.000	0.000	0.000
168	A	351	GLN	0	-0.025	-0.015	18.030	0.011	0.011	0.000	0.000	0.000	0.000
169	A	352	GLN	0	0.005	-0.014	21.059	0.001	0.001	0.000	0.000	0.000	0.000
170	A	353	ILE	0	-0.049	-0.017	14.371	0.014	0.014	0.000	0.000	0.000	0.000
171	A	354	GLU	-1	-0.905	-0.945	16.723	-0.077	-0.077	0.000	0.000	0.000	0.000
172	A	355	GLU	-1	-0.921	-0.956	19.471	-0.079	-0.079	0.000	0.000	0.000	0.000
173	A	356	ALA	0	-0.043	0.002	19.757	0.014	0.014	0.000	0.000	0.000	0.000
174	A	357	THR	0	-0.011	-0.021	21.847	0.015	0.015	0.000	0.000	0.000	0.000
175	A	358	SER	0	-0.074	-0.068	21.384	0.022	0.022	0.000	0.000	0.000	0.000
176	A	359	ASP	-1	-0.865	-0.946	15.068	0.001	0.001	0.000	0.000	0.000	0.000
177	A	360	TYR	0	0.012	0.009	16.485	-0.047	-0.047	0.000	0.000	0.000	0.000
178	A	361	ASP	-1	-0.853	-0.897	18.056	-0.135	-0.135	0.000	0.000	0.000	0.000
179	A	362	ARG	1	0.864	0.936	15.138	0.023	0.023	0.000	0.000	0.000	0.000
180	A	363	GLU	-1	-0.799	-0.885	12.416	-0.485	-0.485	0.000	0.000	0.000	0.000
181	A	364	LYS	1	0.749	0.850	14.550	0.225	0.225	0.000	0.000	0.000	0.000
182	A	365	LEU	0	-0.015	0.015	16.937	-0.010	-0.010	0.000	0.000	0.000	0.000
183	A	366	GLN	0	0.079	0.026	9.936	0.060	0.060	0.000	0.000	0.000	0.000
184	A	367	GLU	-1	-0.770	-0.860	13.219	-0.443	-0.443	0.000	0.000	0.000	0.000
185	A	368	ARG	1	0.839	0.900	14.420	0.252	0.252	0.000	0.000	0.000	0.000
186	A	369	VAL	0	-0.008	0.006	13.229	-0.002	-0.002	0.000	0.000	0.000	0.000
187	A	370	ALA	0	-0.019	-0.009	11.292	-0.048	-0.048	0.000	0.000	0.000	0.000
188	A	371	LYS	1	0.833	0.919	12.967	0.416	0.416	0.000	0.000	0.000	0.000
189	A	372	LEU	0	-0.017	-0.018	16.003	0.027	0.027	0.000	0.000	0.000	0.000
190	A	373	ALA	0	-0.020	-0.012	13.085	0.020	0.020	0.000	0.000	0.000	0.000
191	A	374	GLY	0	0.002	0.008	14.025	-0.035	-0.035	0.000	0.000	0.000	0.000
192	A	375	GLY	0	-0.017	-0.009	14.709	0.040	0.040	0.000	0.000	0.000	0.000
193	A	376	VAL	0	-0.012	0.007	17.145	0.060	0.060	0.000	0.000	0.000	0.000

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