FMO DATABASE

FMODB ID: 98462

Calculation Name: 3JV1-A-Xray372

Preferred Name:
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Target Type:
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Ligand Name:
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ligand 3-letter code:
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PDB ID: 3JV1

Chain ID: A

ChEMBL ID:
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UniProt ID: Q584R4

Base Structure: X-ray

Registration Date: 2023-09-21

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1786413.395444
FMO2-HF: Nuclear repulsion	1714400.74489
FMO2-HF: Total energy	-72012.650553
FMO2-MP2: Total energy	-72223.609515

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:46:ALA)

Summations of interaction energy for fragment #1(A:46:ALA)

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.
-10.086	-5.587	0.154	-2.004	-2.649	-0.005

Interaction energy analysis for fragmet #1(A:46:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.027 / q_NPA : 0.006

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	48	SER	0	-0.041	-0.035	3.378	-2.562	-0.311	0.012	-1.099	-1.164	0.002
4	A	49	ASP	-1	-0.844	-0.916	2.877	-6.837	-4.856	0.143	-0.815	-1.309	-0.007
5	A	50	GLN	0	-0.004	0.012	4.351	0.578	0.845	-0.001	-0.090	-0.176	0.000
6	A	51	ARG	1	0.935	0.954	6.061	0.586	0.586	0.000	0.000	0.000	0.000
7	A	52	LEU	0	-0.004	0.016	7.589	0.230	0.230	0.000	0.000	0.000	0.000
8	A	53	SER	0	-0.011	0.002	8.378	0.286	0.286	0.000	0.000	0.000	0.000
9	A	54	GLU	-1	-0.921	-0.982	10.024	-0.404	-0.404	0.000	0.000	0.000	0.000
10	A	55	ALA	0	-0.047	-0.025	12.060	0.114	0.114	0.000	0.000	0.000	0.000
11	A	56	THR	0	0.014	-0.003	12.689	0.066	0.066	0.000	0.000	0.000	0.000
12	A	57	LEU	0	-0.015	0.007	14.454	0.052	0.052	0.000	0.000	0.000	0.000
13	A	58	ARG	1	0.977	0.983	16.127	0.229	0.229	0.000	0.000	0.000	0.000
14	A	59	GLU	-1	-0.759	-0.823	17.902	-0.163	-0.163	0.000	0.000	0.000	0.000
15	A	60	LEU	0	-0.025	-0.015	19.050	0.027	0.027	0.000	0.000	0.000	0.000
16	A	61	GLU	-1	-0.999	-1.012	19.803	-0.235	-0.235	0.000	0.000	0.000	0.000
17	A	62	ASP	-1	-0.928	-0.972	22.101	-0.153	-0.153	0.000	0.000	0.000	0.000
18	A	63	GLU	-1	-0.804	-0.891	23.550	-0.138	-0.138	0.000	0.000	0.000	0.000
19	A	64	ARG	1	0.916	0.960	22.775	0.242	0.242	0.000	0.000	0.000	0.000
20	A	65	GLN	0	-0.112	-0.053	25.382	0.023	0.023	0.000	0.000	0.000	0.000
21	A	66	ARG	1	0.740	0.868	23.233	0.170	0.170	0.000	0.000	0.000	0.000
22	A	67	ALA	0	-0.019	-0.012	30.272	0.000	0.000	0.000	0.000	0.000	0.000
23	A	68	GLY	0	0.001	-0.012	33.031	-0.001	-0.001	0.000	0.000	0.000	0.000
24	A	69	LEU	0	-0.018	0.004	29.689	0.000	0.000	0.000	0.000	0.000	0.000
25	A	70	PRO	0	0.015	0.016	32.721	0.005	0.005	0.000	0.000	0.000	0.000
26	A	71	GLU	-1	-0.925	-0.960	35.161	-0.084	-0.084	0.000	0.000	0.000	0.000
27	A	72	LYS	1	0.851	0.929	36.192	0.106	0.106	0.000	0.000	0.000	0.000
28	A	73	PRO	0	0.024	0.016	38.251	0.003	0.003	0.000	0.000	0.000	0.000
29	A	74	GLU	-1	-0.962	-0.976	41.414	-0.069	-0.069	0.000	0.000	0.000	0.000
30	A	75	ILE	0	-0.055	-0.028	42.698	0.001	0.001	0.000	0.000	0.000	0.000
31	A	76	PRO	0	-0.003	0.003	44.593	0.002	0.002	0.000	0.000	0.000	0.000
32	A	77	GLU	-1	-0.899	-0.960	47.989	-0.056	-0.056	0.000	0.000	0.000	0.000
33	A	78	GLY	0	-0.053	-0.027	50.643	0.001	0.001	0.000	0.000	0.000	0.000
34	A	79	TRP	0	-0.023	-0.014	46.022	-0.001	-0.001	0.000	0.000	0.000	0.000
35	A	80	THR	0	-0.059	-0.009	44.317	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	81	ILE	0	0.009	-0.020	38.754	0.001	0.001	0.000	0.000	0.000	0.000
37	A	82	ASP	-1	-0.981	-0.975	37.636	-0.103	-0.103	0.000	0.000	0.000	0.000
38	A	83	ARG	1	1.000	0.999	30.085	0.141	0.141	0.000	0.000	0.000	0.000
39	A	84	LYS	1	0.898	0.944	30.979	0.124	0.124	0.000	0.000	0.000	0.000
40	A	85	PRO	0	-0.012	-0.018	27.614	0.002	0.002	0.000	0.000	0.000	0.000
41	A	86	GLY	0	0.045	0.027	26.093	-0.006	-0.006	0.000	0.000	0.000	0.000
42	A	87	VAL	0	-0.120	-0.054	26.726	0.002	0.002	0.000	0.000	0.000	0.000
43	A	88	THR	0	0.052	0.024	29.613	0.006	0.006	0.000	0.000	0.000	0.000
44	A	89	HIS	0	-0.037	-0.013	31.262	0.005	0.005	0.000	0.000	0.000	0.000
45	A	90	PHE	0	-0.023	-0.003	34.383	0.000	0.000	0.000	0.000	0.000	0.000
46	A	91	THR	0	0.000	-0.012	36.434	0.007	0.007	0.000	0.000	0.000	0.000
47	A	92	MET	0	-0.006	-0.004	40.048	-0.003	-0.003	0.000	0.000	0.000	0.000
48	A	93	ARG	1	0.907	0.958	40.987	0.079	0.079	0.000	0.000	0.000	0.000
49	A	94	LYS	1	0.973	1.004	46.347	0.049	0.049	0.000	0.000	0.000	0.000
50	A	95	SER	0	-0.005	0.011	49.835	0.001	0.001	0.000	0.000	0.000	0.000
51	A	96	HIS	0	-0.018	-0.012	53.208	-0.001	-0.001	0.000	0.000	0.000	0.000
52	A	97	GLY	0	-0.007	-0.003	56.275	0.002	0.002	0.000	0.000	0.000	0.000
53	A	98	ASP	-1	-0.954	-0.988	57.639	-0.039	-0.039	0.000	0.000	0.000	0.000
54	A	99	GLU	-1	-0.866	-0.917	55.510	-0.041	-0.041	0.000	0.000	0.000	0.000
55	A	100	GLU	-1	-0.963	-0.973	48.895	-0.060	-0.060	0.000	0.000	0.000	0.000
56	A	101	ILE	0	-0.042	-0.027	49.588	0.001	0.001	0.000	0.000	0.000	0.000
57	A	102	ILE	0	-0.037	-0.030	44.583	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	103	LEU	0	0.014	0.013	43.457	0.002	0.002	0.000	0.000	0.000	0.000
59	A	104	GLN	0	0.004	-0.006	40.445	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	105	LEU	0	0.015	0.021	37.074	0.004	0.004	0.000	0.000	0.000	0.000
61	A	106	THR	0	-0.023	-0.035	37.676	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	107	GLY	0	-0.023	-0.008	34.954	-0.001	-0.001	0.000	0.000	0.000	0.000
63	A	108	GLU	-1	-0.880	-0.926	32.635	-0.094	-0.094	0.000	0.000	0.000	0.000
64	A	109	ASP	-1	-0.948	-0.979	35.198	-0.056	-0.056	0.000	0.000	0.000	0.000
65	A	110	ARG	1	0.899	0.941	37.105	0.045	0.045	0.000	0.000	0.000	0.000
66	A	111	SER	0	-0.008	0.014	35.675	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	112	ASN	0	-0.042	-0.024	36.264	0.002	0.002	0.000	0.000	0.000	0.000
68	A	113	GLU	-1	-0.950	-0.964	36.682	-0.046	-0.046	0.000	0.000	0.000	0.000
69	A	114	GLU	-1	-0.954	-0.966	38.117	-0.051	-0.051	0.000	0.000	0.000	0.000
70	A	115	ILE	0	0.002	-0.024	34.381	0.000	0.000	0.000	0.000	0.000	0.000
71	A	116	THR	0	0.054	0.042	37.819	0.000	0.000	0.000	0.000	0.000	0.000
72	A	117	ARG	1	0.903	0.952	35.265	0.079	0.079	0.000	0.000	0.000	0.000
73	A	118	THR	0	0.010	0.013	38.678	0.004	0.004	0.000	0.000	0.000	0.000
74	A	119	LEU	0	-0.018	-0.014	39.741	-0.005	-0.005	0.000	0.000	0.000	0.000
75	A	120	ASP	-1	-0.874	-0.912	42.115	-0.054	-0.054	0.000	0.000	0.000	0.000
76	A	121	VAL	0	-0.015	-0.023	44.763	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	122	LEU	0	-0.051	-0.026	45.562	0.003	0.003	0.000	0.000	0.000	0.000
78	A	123	VAL	0	0.003	0.011	49.365	-0.001	-0.001	0.000	0.000	0.000	0.000
79	A	124	VAL	0	-0.010	-0.012	50.363	0.002	0.002	0.000	0.000	0.000	0.000
80	A	125	ASN	0	0.083	0.018	53.516	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	126	GLY	0	-0.004	0.008	56.953	0.001	0.001	0.000	0.000	0.000	0.000
82	A	127	GLY	0	-0.046	-0.025	55.439	0.001	0.001	0.000	0.000	0.000	0.000
83	A	128	LYS	1	0.829	0.929	55.442	0.034	0.034	0.000	0.000	0.000	0.000
84	A	129	ALA	0	0.043	0.014	51.712	-0.001	-0.001	0.000	0.000	0.000	0.000
85	A	130	LEU	0	-0.040	0.003	53.750	0.002	0.002	0.000	0.000	0.000	0.000
86	A	131	VAL	0	-0.016	-0.023	47.794	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	132	PHE	0	0.023	0.008	49.869	0.002	0.002	0.000	0.000	0.000	0.000
88	A	133	GLY	0	0.046	0.041	46.433	-0.003	-0.003	0.000	0.000	0.000	0.000
89	A	134	MET	0	-0.050	-0.042	45.676	0.004	0.004	0.000	0.000	0.000	0.000
90	A	135	SER	0	0.069	0.031	43.267	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	136	VAL	0	-0.081	-0.023	42.240	0.002	0.002	0.000	0.000	0.000	0.000
92	A	137	GLU	-1	-0.875	-0.960	42.736	-0.046	-0.046	0.000	0.000	0.000	0.000
93	A	138	ASP	-1	-0.928	-0.962	43.919	-0.045	-0.045	0.000	0.000	0.000	0.000
94	A	139	GLY	0	-0.035	-0.009	44.590	0.002	0.002	0.000	0.000	0.000	0.000
95	A	140	GLU	-1	-0.922	-0.955	46.314	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	141	PHE	0	-0.073	-0.052	45.401	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	142	VAL	0	0.053	0.046	47.732	0.003	0.003	0.000	0.000	0.000	0.000
98	A	143	ILE	0	-0.057	-0.050	48.429	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	144	ASN	0	0.012	0.001	45.789	0.003	0.003	0.000	0.000	0.000	0.000
100	A	145	ASN	0	-0.036	-0.029	48.218	0.000	0.000	0.000	0.000	0.000	0.000
101	A	146	VAL	0	0.039	0.031	50.843	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	147	CYS	0	-0.037	-0.003	50.611	0.002	0.002	0.000	0.000	0.000	0.000
103	A	148	PHE	0	0.013	-0.001	53.108	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	149	ARG	1	0.870	0.931	49.195	0.042	0.042	0.000	0.000	0.000	0.000
105	A	150	HIS	0	0.058	0.012	53.874	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	151	ASP	-1	-0.846	-0.919	52.401	-0.043	-0.043	0.000	0.000	0.000	0.000
107	A	152	GLY	0	0.072	0.021	51.745	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	153	LYS	1	0.928	0.969	49.147	0.045	0.045	0.000	0.000	0.000	0.000
109	A	154	LEU	0	0.018	0.014	46.792	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	155	ALA	0	-0.041	-0.033	46.876	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	156	LEU	0	-0.008	-0.007	46.209	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	157	ASP	-1	-0.890	-0.926	42.668	-0.068	-0.068	0.000	0.000	0.000	0.000
113	A	158	THR	0	0.045	0.024	39.124	0.002	0.002	0.000	0.000	0.000	0.000
114	A	159	SER	0	-0.019	0.015	38.393	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	160	ALA	0	0.034	0.001	36.154	0.002	0.002	0.000	0.000	0.000	0.000
116	A	161	GLU	-1	-0.871	-0.926	38.265	-0.048	-0.048	0.000	0.000	0.000	0.000
117	A	162	ALA	0	0.000	0.008	41.388	0.004	0.004	0.000	0.000	0.000	0.000
118	A	163	GLN	0	-0.009	-0.047	38.124	0.005	0.005	0.000	0.000	0.000	0.000
119	A	164	PHE	0	-0.010	0.007	41.609	0.003	0.003	0.000	0.000	0.000	0.000
120	A	165	GLN	0	-0.045	-0.024	43.203	0.004	0.004	0.000	0.000	0.000	0.000
121	A	166	LYS	1	0.846	0.911	44.045	0.060	0.060	0.000	0.000	0.000	0.000
122	A	167	SER	0	-0.075	-0.031	44.144	0.002	0.002	0.000	0.000	0.000	0.000
123	A	168	GLN	0	-0.039	-0.017	46.293	0.001	0.001	0.000	0.000	0.000	0.000
124	A	169	LEU	0	-0.074	-0.021	49.376	0.002	0.002	0.000	0.000	0.000	0.000
125	A	170	TYR	0	-0.008	-0.003	51.366	0.000	0.000	0.000	0.000	0.000	0.000
126	A	171	MET	0	0.035	-0.003	47.335	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	172	GLY	0	0.008	0.014	52.046	-0.001	-0.001	0.000	0.000	0.000	0.000
128	A	173	PRO	0	-0.072	-0.037	54.844	0.000	0.000	0.000	0.000	0.000	0.000
129	A	174	ASP	-1	-0.820	-0.896	54.287	-0.030	-0.030	0.000	0.000	0.000	0.000
130	A	175	LEU	0	0.006	-0.017	53.281	0.001	0.001	0.000	0.000	0.000	0.000
131	A	176	ALA	0	-0.022	0.002	55.913	0.001	0.001	0.000	0.000	0.000	0.000
132	A	177	ASP	-1	-0.978	-0.987	57.558	-0.022	-0.022	0.000	0.000	0.000	0.000
133	A	178	LEU	0	-0.120	-0.065	57.921	0.001	0.001	0.000	0.000	0.000	0.000
134	A	179	GLU	-1	-0.939	-0.973	61.398	-0.021	-0.021	0.000	0.000	0.000	0.000
135	A	180	ASP	-1	-0.824	-0.918	61.943	-0.026	-0.026	0.000	0.000	0.000	0.000
136	A	181	HIS	0	-0.062	-0.024	62.921	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	182	LEU	0	-0.037	-0.002	61.197	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	183	VAL	0	0.061	0.024	57.234	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	184	ASP	-1	-0.829	-0.944	58.775	-0.030	-0.030	0.000	0.000	0.000	0.000
140	A	185	SER	0	-0.073	-0.049	60.606	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	186	PHE	0	-0.028	-0.018	56.573	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	187	THR	0	0.032	0.043	55.877	-0.002	-0.002	0.000	0.000	0.000	0.000
143	A	188	SER	0	-0.008	-0.013	56.805	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	189	TYR	0	-0.076	-0.034	56.039	0.000	0.000	0.000	0.000	0.000	0.000
145	A	190	LEU	0	0.022	0.005	52.169	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	191	SER	0	0.041	0.029	54.501	-0.002	-0.002	0.000	0.000	0.000	0.000
147	A	192	ALA	0	-0.063	-0.028	56.064	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	193	ARG	1	0.761	0.861	54.266	0.040	0.040	0.000	0.000	0.000	0.000
149	A	194	GLY	0	-0.041	-0.026	52.774	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	195	VAL	0	-0.021	0.006	49.123	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	196	ASN	0	0.028	-0.001	50.971	0.000	0.000	0.000	0.000	0.000	0.000
152	A	197	ASP	-1	-0.711	-0.876	49.743	-0.045	-0.045	0.000	0.000	0.000	0.000
153	A	198	THR	0	-0.079	-0.031	48.634	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	199	LEU	0	-0.036	-0.004	45.967	-0.003	-0.003	0.000	0.000	0.000	0.000
155	A	200	ALA	0	0.033	0.025	45.242	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	201	ASN	0	0.031	0.006	44.008	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	202	PHE	0	-0.003	-0.014	41.135	-0.004	-0.004	0.000	0.000	0.000	0.000
158	A	203	ILE	0	0.008	0.002	40.002	-0.006	-0.006	0.000	0.000	0.000	0.000
159	A	204	ASP	-1	-0.850	-0.915	39.147	-0.073	-0.073	0.000	0.000	0.000	0.000
160	A	205	GLN	0	-0.029	-0.023	38.095	-0.007	-0.007	0.000	0.000	0.000	0.000
161	A	206	PHE	0	-0.045	-0.034	36.112	-0.008	-0.008	0.000	0.000	0.000	0.000
162	A	207	SER	0	-0.012	-0.025	35.078	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	208	LEU	0	0.031	0.030	33.442	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	209	TRP	0	-0.001	0.001	32.630	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	210	SER	0	-0.093	-0.056	31.794	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	211	GLU	-1	-0.896	-0.934	28.875	-0.130	-0.130	0.000	0.000	0.000	0.000
167	A	212	GLN	0	-0.068	-0.072	27.434	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	213	ALA	0	-0.025	-0.025	27.213	-0.015	-0.015	0.000	0.000	0.000	0.000
169	A	214	ASP	-1	-0.852	-0.930	25.988	-0.187	-0.187	0.000	0.000	0.000	0.000
170	A	215	TYR	0	-0.049	-0.036	21.409	-0.036	-0.036	0.000	0.000	0.000	0.000
171	A	216	GLU	-1	-0.862	-0.929	22.168	-0.214	-0.214	0.000	0.000	0.000	0.000
172	A	217	GLU	-1	-1.008	-1.005	21.656	-0.313	-0.313	0.000	0.000	0.000	0.000
173	A	218	TRP	0	0.006	0.013	17.862	-0.051	-0.051	0.000	0.000	0.000	0.000
174	A	219	LEU	0	-0.015	0.002	17.634	-0.058	-0.058	0.000	0.000	0.000	0.000
175	A	220	SER	0	-0.022	-0.013	16.561	-0.081	-0.081	0.000	0.000	0.000	0.000
176	A	221	SER	0	-0.011	-0.016	16.505	-0.068	-0.068	0.000	0.000	0.000	0.000
177	A	222	ILE	0	0.005	0.003	12.579	-0.081	-0.081	0.000	0.000	0.000	0.000
178	A	223	ASN	0	-0.064	-0.016	12.358	-0.109	-0.109	0.000	0.000	0.000	0.000
179	A	224	LYS	1	0.910	0.944	11.582	0.292	0.292	0.000	0.000	0.000	0.000
180	A	225	PHE	0	-0.069	-0.015	11.030	-0.064	-0.064	0.000	0.000	0.000	0.000
181	A	226	VAL	0	-0.044	-0.016	6.802	-0.105	-0.105	0.000	0.000	0.000	0.000
182	A	227	SER	0	-0.053	-0.019	6.963	-0.472	-0.472	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:46:ALA)