FMO DATABASE

FMODB ID: 76JGK

Calculation Name: 3DCF-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: 3DCF

Chain ID: A

ChEMBL ID:
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UniProt ID: Q47L40

Base Structure: X-ray

Registration Date: 2023-09-20

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	189
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1990352.862538
FMO2-HF: Nuclear repulsion	1915299.159025
FMO2-HF: Total energy	-75053.703513
FMO2-MP2: Total energy	-75277.113602

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:29:ASN)

Summations of interaction energy for fragment #1(A:29:ASN)

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.
-9.654	-5.531	3.168	-3.226	-4.065	0.011

Interaction energy analysis for fragmet #1(A:29:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.040 / q_NPA : -0.017

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	31	ARG	1	0.925	0.964	3.878	0.733	1.658	-0.008	-0.347	-0.570	0.001
4	A	32	ARG	1	0.983	1.004	2.036	-11.373	-9.635	3.013	-2.431	-2.320	0.011
5	A	33	THR	0	0.072	0.036	2.702	2.947	4.244	0.165	-0.432	-1.031	-0.001
6	A	34	GLN	0	0.008	0.011	4.633	-0.399	-0.313	-0.001	-0.010	-0.074	0.000
7	A	35	ILE	0	-0.039	-0.026	6.783	0.016	0.016	0.000	0.000	0.000	0.000
8	A	36	ILE	0	0.005	0.000	5.212	-0.015	-0.015	0.000	0.000	0.000	0.000
9	A	37	LYS	1	0.885	0.969	8.590	-0.760	-0.760	0.000	0.000	0.000	0.000
10	A	38	VAL	0	-0.016	-0.013	10.645	-0.170	-0.170	0.000	0.000	0.000	0.000
11	A	39	ALA	0	-0.001	-0.004	11.726	-0.119	-0.119	0.000	0.000	0.000	0.000
12	A	40	THR	0	-0.002	-0.010	12.065	-0.089	-0.089	0.000	0.000	0.000	0.000
13	A	41	GLU	-1	-0.880	-0.946	14.559	0.291	0.291	0.000	0.000	0.000	0.000
14	A	42	LEU	0	-0.020	-0.009	16.232	-0.073	-0.073	0.000	0.000	0.000	0.000
15	A	43	PHE	0	-0.017	-0.033	14.824	-0.048	-0.048	0.000	0.000	0.000	0.000
16	A	44	ARG	1	0.926	0.956	18.859	-0.398	-0.398	0.000	0.000	0.000	0.000
17	A	45	GLU	-1	-0.989	-0.970	20.788	0.235	0.235	0.000	0.000	0.000	0.000
18	A	46	LYS	1	0.889	0.968	21.914	-0.376	-0.376	0.000	0.000	0.000	0.000
19	A	47	GLY	0	0.103	0.062	22.276	-0.028	-0.028	0.000	0.000	0.000	0.000
20	A	48	TYR	0	-0.018	-0.008	17.726	0.028	0.028	0.000	0.000	0.000	0.000
21	A	49	TYR	0	0.030	0.000	21.566	0.025	0.025	0.000	0.000	0.000	0.000
22	A	50	ALA	0	0.013	0.025	24.383	-0.015	-0.015	0.000	0.000	0.000	0.000
23	A	51	THR	0	-0.026	-0.011	18.269	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	52	SER	0	-0.005	-0.009	20.220	0.035	0.035	0.000	0.000	0.000	0.000
25	A	53	LEU	0	-0.004	-0.029	13.919	0.017	0.017	0.000	0.000	0.000	0.000
26	A	54	ASP	-1	-0.894	-0.953	16.760	0.399	0.399	0.000	0.000	0.000	0.000
27	A	55	ASP	-1	-0.806	-0.897	19.249	0.350	0.350	0.000	0.000	0.000	0.000
28	A	56	ILE	0	0.006	-0.004	12.590	-0.018	-0.018	0.000	0.000	0.000	0.000
29	A	57	ALA	0	-0.017	-0.021	14.623	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	58	ASP	-1	-0.847	-0.879	15.635	0.198	0.198	0.000	0.000	0.000	0.000
31	A	59	ARG	1	0.806	0.887	16.090	-0.368	-0.368	0.000	0.000	0.000	0.000
32	A	60	ILE	0	-0.063	-0.028	10.676	-0.043	-0.043	0.000	0.000	0.000	0.000
33	A	61	GLY	0	0.010	0.025	14.262	-0.074	-0.074	0.000	0.000	0.000	0.000
34	A	62	PHE	0	-0.043	-0.043	9.637	-0.039	-0.039	0.000	0.000	0.000	0.000
35	A	63	THR	0	0.060	0.029	14.805	0.026	0.026	0.000	0.000	0.000	0.000
36	A	64	LYS	1	0.981	0.970	15.431	-0.416	-0.416	0.000	0.000	0.000	0.000
37	A	65	PRO	0	-0.020	-0.036	16.009	0.057	0.057	0.000	0.000	0.000	0.000
38	A	66	ALA	0	0.003	0.019	12.239	0.035	0.035	0.000	0.000	0.000	0.000
39	A	67	ILE	0	0.031	0.022	11.105	0.062	0.062	0.000	0.000	0.000	0.000
40	A	68	TYR	0	0.046	0.042	11.550	0.179	0.179	0.000	0.000	0.000	0.000
41	A	69	TYR	0	-0.048	0.002	6.610	0.069	0.069	0.000	0.000	0.000	0.000
42	A	70	TYR	0	-0.019	-0.004	4.354	0.025	0.102	-0.001	-0.006	-0.070	0.000
43	A	71	PHE	0	-0.010	-0.025	6.937	0.337	0.337	0.000	0.000	0.000	0.000
44	A	72	LYS	1	0.912	0.931	11.713	-0.913	-0.913	0.000	0.000	0.000	0.000
45	A	73	SER	0	0.013	0.004	15.031	-0.114	-0.114	0.000	0.000	0.000	0.000
46	A	74	LYS	1	0.871	0.922	14.943	-0.390	-0.390	0.000	0.000	0.000	0.000
47	A	75	GLU	-1	-0.813	-0.907	15.892	0.723	0.723	0.000	0.000	0.000	0.000
48	A	76	ASP	-1	-0.896	-0.950	12.687	1.100	1.100	0.000	0.000	0.000	0.000
49	A	77	VAL	0	-0.044	-0.018	10.977	0.314	0.314	0.000	0.000	0.000	0.000
50	A	78	LEU	0	0.041	0.018	11.590	0.247	0.247	0.000	0.000	0.000	0.000
51	A	79	PHE	0	-0.001	-0.004	10.690	0.050	0.050	0.000	0.000	0.000	0.000
52	A	80	ALA	0	-0.032	-0.016	7.521	0.109	0.109	0.000	0.000	0.000	0.000
53	A	81	ILE	0	0.001	0.001	8.655	0.388	0.388	0.000	0.000	0.000	0.000
54	A	82	VAL	0	0.030	0.016	10.833	-0.092	-0.092	0.000	0.000	0.000	0.000
55	A	83	ASN	0	-0.029	-0.030	9.076	-0.343	-0.343	0.000	0.000	0.000	0.000
56	A	84	SER	0	-0.009	0.011	7.402	-0.165	-0.165	0.000	0.000	0.000	0.000
57	A	85	ILE	0	0.033	0.021	8.905	-0.327	-0.327	0.000	0.000	0.000	0.000
58	A	86	VAL	0	-0.050	-0.029	12.566	-0.200	-0.200	0.000	0.000	0.000	0.000
59	A	87	ASP	-1	-0.915	-0.965	7.737	0.042	0.042	0.000	0.000	0.000	0.000
60	A	88	GLU	-1	-0.884	-0.951	10.285	0.185	0.185	0.000	0.000	0.000	0.000
61	A	89	ALA	0	-0.073	-0.041	12.355	-0.144	-0.144	0.000	0.000	0.000	0.000
62	A	90	LEU	0	-0.006	0.000	13.668	-0.077	-0.077	0.000	0.000	0.000	0.000
63	A	91	GLU	-1	-0.929	-0.966	9.958	-0.515	-0.515	0.000	0.000	0.000	0.000
64	A	92	ARG	1	0.864	0.938	14.654	-0.278	-0.278	0.000	0.000	0.000	0.000
65	A	93	PHE	0	-0.017	0.002	17.713	-0.015	-0.015	0.000	0.000	0.000	0.000
66	A	94	HIS	0	0.006	-0.012	16.085	-0.034	-0.034	0.000	0.000	0.000	0.000
67	A	95	ALA	0	-0.020	0.004	18.336	-0.015	-0.015	0.000	0.000	0.000	0.000
68	A	96	ILE	0	-0.026	-0.006	19.996	-0.006	-0.006	0.000	0.000	0.000	0.000
69	A	97	ALA	0	0.007	-0.001	22.593	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	98	ALA	0	-0.050	-0.023	21.580	0.000	0.000	0.000	0.000	0.000	0.000
71	A	99	GLY	0	0.008	0.018	23.579	-0.021	-0.021	0.000	0.000	0.000	0.000
72	A	100	PRO	0	-0.048	-0.039	25.423	0.007	0.007	0.000	0.000	0.000	0.000
73	A	101	GLY	0	0.032	0.025	29.061	0.007	0.007	0.000	0.000	0.000	0.000
74	A	102	SER	0	-0.017	-0.024	31.703	-0.008	-0.008	0.000	0.000	0.000	0.000
75	A	103	PRO	0	0.020	-0.008	31.200	0.002	0.002	0.000	0.000	0.000	0.000
76	A	104	GLY	0	0.049	0.026	31.608	0.007	0.007	0.000	0.000	0.000	0.000
77	A	105	GLU	-1	-0.925	-0.946	32.701	-0.029	-0.029	0.000	0.000	0.000	0.000
78	A	106	ARG	1	0.849	0.932	27.331	0.077	0.077	0.000	0.000	0.000	0.000
79	A	107	ILE	0	-0.003	0.004	28.091	0.011	0.011	0.000	0.000	0.000	0.000
80	A	108	HIS	0	0.028	0.010	29.354	0.015	0.015	0.000	0.000	0.000	0.000
81	A	109	ALA	0	-0.013	-0.013	27.175	0.012	0.012	0.000	0.000	0.000	0.000
82	A	110	LEU	0	-0.012	-0.009	23.292	0.013	0.013	0.000	0.000	0.000	0.000
83	A	111	LEU	0	0.033	0.020	25.311	0.025	0.025	0.000	0.000	0.000	0.000
84	A	112	VAL	0	0.004	0.022	27.732	0.021	0.021	0.000	0.000	0.000	0.000
85	A	113	GLU	-1	-0.903	-0.951	20.900	0.130	0.130	0.000	0.000	0.000	0.000
86	A	114	HIS	0	0.041	0.029	22.350	0.026	0.026	0.000	0.000	0.000	0.000
87	A	115	THR	0	0.000	-0.025	23.805	0.032	0.032	0.000	0.000	0.000	0.000
88	A	116	ARG	1	0.891	0.942	24.087	-0.056	-0.056	0.000	0.000	0.000	0.000
89	A	117	THR	0	-0.019	-0.018	18.757	0.026	0.026	0.000	0.000	0.000	0.000
90	A	118	ILE	0	-0.023	0.002	21.190	0.054	0.054	0.000	0.000	0.000	0.000
91	A	119	LEU	0	-0.008	-0.014	23.484	0.023	0.023	0.000	0.000	0.000	0.000
92	A	120	ARG	1	0.906	0.967	20.964	-0.176	-0.176	0.000	0.000	0.000	0.000
93	A	121	ASN	0	-0.071	-0.041	17.448	0.101	0.101	0.000	0.000	0.000	0.000
94	A	122	LEU	0	0.062	0.039	20.536	0.021	0.021	0.000	0.000	0.000	0.000
95	A	123	ASP	-1	-0.863	-0.933	21.294	0.390	0.390	0.000	0.000	0.000	0.000
96	A	124	ALA	0	-0.040	-0.026	17.514	0.024	0.024	0.000	0.000	0.000	0.000
97	A	125	ASN	0	0.011	-0.004	19.380	0.004	0.004	0.000	0.000	0.000	0.000
98	A	126	THR	0	0.016	0.013	22.041	-0.024	-0.024	0.000	0.000	0.000	0.000
99	A	127	LEU	0	-0.040	-0.015	17.940	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	128	PHE	0	-0.060	-0.030	17.035	0.025	0.025	0.000	0.000	0.000	0.000
101	A	129	TYR	0	-0.008	-0.006	20.818	-0.011	-0.011	0.000	0.000	0.000	0.000
102	A	130	ASN	0	0.008	0.027	24.558	-0.031	-0.031	0.000	0.000	0.000	0.000
103	A	131	GLU	-1	-0.871	-0.951	25.101	0.316	0.316	0.000	0.000	0.000	0.000
104	A	132	ARG	1	0.708	0.845	19.792	-0.488	-0.488	0.000	0.000	0.000	0.000
105	A	133	GLY	0	0.013	0.022	23.990	-0.008	-0.008	0.000	0.000	0.000	0.000
106	A	134	LEU	0	-0.067	-0.054	23.469	-0.021	-0.021	0.000	0.000	0.000	0.000
107	A	135	LEU	0	0.002	0.024	20.727	0.022	0.022	0.000	0.000	0.000	0.000
108	A	136	SER	0	-0.019	-0.015	18.138	-0.024	-0.024	0.000	0.000	0.000	0.000
109	A	137	PRO	0	0.071	0.016	19.625	0.026	0.026	0.000	0.000	0.000	0.000
110	A	138	GLU	-1	-0.862	-0.944	16.535	0.291	0.291	0.000	0.000	0.000	0.000
111	A	139	ARG	1	0.856	0.942	13.363	-1.049	-1.049	0.000	0.000	0.000	0.000
112	A	140	GLU	-1	-0.753	-0.878	16.328	0.466	0.466	0.000	0.000	0.000	0.000
113	A	141	ARG	1	0.875	0.934	18.448	-0.240	-0.240	0.000	0.000	0.000	0.000
114	A	142	GLU	-1	-0.879	-0.936	12.167	0.314	0.314	0.000	0.000	0.000	0.000
115	A	143	MET	0	-0.001	0.006	13.357	-0.020	-0.020	0.000	0.000	0.000	0.000
116	A	144	ARG	1	0.834	0.919	17.269	-0.387	-0.387	0.000	0.000	0.000	0.000
117	A	145	LYS	1	0.852	0.935	13.855	-0.189	-0.189	0.000	0.000	0.000	0.000
118	A	146	ARG	1	0.908	0.964	10.619	-0.315	-0.315	0.000	0.000	0.000	0.000
119	A	147	GLU	-1	-0.799	-0.902	16.910	0.232	0.232	0.000	0.000	0.000	0.000
120	A	148	ARG	1	0.931	0.961	20.542	-0.164	-0.164	0.000	0.000	0.000	0.000
121	A	149	GLU	-1	-0.855	-0.927	15.700	-0.011	-0.011	0.000	0.000	0.000	0.000
122	A	150	TYR	0	0.012	0.007	17.538	-0.037	-0.037	0.000	0.000	0.000	0.000
123	A	151	THR	0	-0.025	-0.014	21.338	-0.018	-0.018	0.000	0.000	0.000	0.000
124	A	152	GLU	-1	-0.945	-0.985	23.129	0.009	0.009	0.000	0.000	0.000	0.000
125	A	153	ILE	0	-0.055	-0.017	19.389	-0.017	-0.017	0.000	0.000	0.000	0.000
126	A	154	MET	0	0.011	0.013	24.007	-0.007	-0.007	0.000	0.000	0.000	0.000
127	A	155	GLN	0	0.004	-0.006	26.874	0.006	0.006	0.000	0.000	0.000	0.000
128	A	156	ARG	1	0.920	0.956	22.622	0.048	0.048	0.000	0.000	0.000	0.000
129	A	157	LEU	0	0.049	0.029	26.755	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	158	TYR	0	-0.003	-0.024	29.861	0.001	0.001	0.000	0.000	0.000	0.000
131	A	159	ALA	0	-0.005	-0.011	32.535	0.000	0.000	0.000	0.000	0.000	0.000
132	A	160	GLU	-1	-0.952	-0.974	30.335	-0.058	-0.058	0.000	0.000	0.000	0.000
133	A	161	GLY	0	0.047	0.007	34.306	-0.002	-0.002	0.000	0.000	0.000	0.000
134	A	162	VAL	0	-0.026	0.009	36.091	0.001	0.001	0.000	0.000	0.000	0.000
135	A	163	ALA	0	-0.035	-0.016	37.932	0.000	0.000	0.000	0.000	0.000	0.000
136	A	164	THR	0	-0.078	-0.041	37.927	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	165	GLY	0	-0.024	-0.004	40.636	-0.001	-0.001	0.000	0.000	0.000	0.000
138	A	166	GLU	-1	-0.855	-0.911	36.645	-0.019	-0.019	0.000	0.000	0.000	0.000
139	A	167	LEU	0	-0.063	-0.025	34.383	0.004	0.004	0.000	0.000	0.000	0.000
140	A	168	LEU	0	-0.007	-0.004	39.009	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	169	ASP	-1	-0.896	-0.946	39.580	0.009	0.009	0.000	0.000	0.000	0.000
142	A	170	VAL	0	-0.050	-0.019	37.623	0.003	0.003	0.000	0.000	0.000	0.000
143	A	171	ASP	-1	-0.827	-0.930	35.814	0.033	0.033	0.000	0.000	0.000	0.000
144	A	172	PRO	0	0.041	0.007	32.847	0.006	0.006	0.000	0.000	0.000	0.000
145	A	173	THR	0	-0.003	0.023	30.915	0.005	0.005	0.000	0.000	0.000	0.000
146	A	174	VAL	0	-0.022	-0.008	32.325	0.011	0.011	0.000	0.000	0.000	0.000
147	A	175	ALA	0	0.007	0.026	34.294	0.008	0.008	0.000	0.000	0.000	0.000
148	A	176	THR	0	-0.004	-0.024	27.845	0.005	0.005	0.000	0.000	0.000	0.000
149	A	177	ALA	0	0.024	0.006	29.642	0.011	0.011	0.000	0.000	0.000	0.000
150	A	178	THR	0	-0.046	-0.024	30.688	0.013	0.013	0.000	0.000	0.000	0.000
151	A	179	LEU	0	-0.028	-0.018	31.197	0.006	0.006	0.000	0.000	0.000	0.000
152	A	180	LEU	0	0.022	0.007	25.230	0.007	0.007	0.000	0.000	0.000	0.000
153	A	181	GLY	0	0.020	0.015	28.526	0.017	0.017	0.000	0.000	0.000	0.000
154	A	182	ALA	0	-0.037	-0.023	30.458	0.010	0.010	0.000	0.000	0.000	0.000
155	A	183	ALA	0	-0.001	0.011	27.853	0.003	0.003	0.000	0.000	0.000	0.000
156	A	184	ILE	0	-0.006	0.006	25.206	0.013	0.013	0.000	0.000	0.000	0.000
157	A	185	TRP	0	0.020	-0.002	27.640	0.018	0.018	0.000	0.000	0.000	0.000
158	A	186	THR	0	-0.008	-0.024	28.595	0.007	0.007	0.000	0.000	0.000	0.000
159	A	187	TYR	0	-0.017	-0.009	26.320	-0.004	-0.004	0.000	0.000	0.000	0.000
160	A	188	ARG	1	0.900	0.960	28.215	-0.172	-0.172	0.000	0.000	0.000	0.000
161	A	189	TRP	0	-0.066	-0.023	31.389	-0.007	-0.007	0.000	0.000	0.000	0.000
162	A	190	TYR	0	-0.023	-0.015	28.874	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	191	ASP	-1	-0.873	-0.930	31.310	0.167	0.167	0.000	0.000	0.000	0.000
164	A	192	PRO	0	-0.037	-0.037	28.908	-0.010	-0.010	0.000	0.000	0.000	0.000
165	A	193	GLU	-1	-0.974	-0.968	31.358	0.156	0.156	0.000	0.000	0.000	0.000
166	A	194	GLY	0	-0.011	0.006	34.436	-0.011	-0.011	0.000	0.000	0.000	0.000
167	A	195	ARG	1	0.886	0.925	36.514	-0.091	-0.091	0.000	0.000	0.000	0.000
168	A	196	LEU	0	-0.042	-0.006	36.536	-0.004	-0.004	0.000	0.000	0.000	0.000
169	A	197	SER	0	0.029	-0.003	32.875	0.009	0.009	0.000	0.000	0.000	0.000
170	A	198	ALA	0	0.019	-0.013	28.390	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	199	ASP	-1	-0.910	-0.961	30.002	0.086	0.086	0.000	0.000	0.000	0.000
172	A	200	GLU	-1	-0.857	-0.915	31.766	0.070	0.070	0.000	0.000	0.000	0.000
173	A	201	VAL	0	-0.008	-0.001	32.134	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	202	VAL	0	0.010	0.005	28.573	-0.001	-0.001	0.000	0.000	0.000	0.000
175	A	203	GLU	-1	-0.860	-0.916	31.518	0.040	0.040	0.000	0.000	0.000	0.000
176	A	204	GLN	0	0.004	-0.005	34.466	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	205	ILE	0	-0.006	0.009	32.000	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	206	THR	0	-0.021	-0.030	30.999	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	207	ARG	1	0.889	0.951	34.104	-0.050	-0.050	0.000	0.000	0.000	0.000
180	A	208	LEU	0	-0.057	-0.033	37.739	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	209	LEU	0	-0.040	-0.035	33.055	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	210	LEU	0	-0.025	0.018	36.339	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	211	ASN	0	-0.044	-0.019	37.824	-0.009	-0.009	0.000	0.000	0.000	0.000
184	A	212	GLY	0	0.020	0.029	40.715	-0.002	-0.002	0.000	0.000	0.000	0.000
185	A	213	TYR	0	0.002	-0.019	42.318	0.000	0.000	0.000	0.000	0.000	0.000
186	A	214	ARG	1	0.900	0.963	44.486	-0.028	-0.028	0.000	0.000	0.000	0.000
187	A	215	ARG	1	0.989	0.982	47.275	-0.027	-0.027	0.000	0.000	0.000	0.000
188	A	216	PRO	0	0.030	0.019	47.410	0.000	0.000	0.000	0.000	0.000	0.000
189	A	217	ALA	0	-0.001	0.009	50.020	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:29:ASN)