FMO DATABASE

FMODB ID: 6N62Z

Calculation Name: 3OA7-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3OA7

Chain ID: A

ChEMBL ID:

UniProt ID: P53865

Base Structure: X-ray

Registration Date: 2023-06-21

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	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	195
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1616666.272428
FMO2-HF: Nuclear repulsion	1536443.919587
FMO2-HF: Total energy	-80222.352841
FMO2-MP2: Total energy	-80455.191483

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:1:GLY)

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

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.
-1.029	0.936	0.032	-1.026	-0.971	0

Interaction energy analysis for fragmet #1(A:1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.028 / 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	3	LEU	0	-0.043	-0.006	3.849	-0.933	0.108	-0.001	-0.657	-0.383	0.002
4	A	4	LYS	1	0.877	0.914	5.348	3.115	3.115	0.000	0.000	0.000	0.000
5	A	5	PRO	0	0.006	-0.013	8.568	0.050	0.050	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.901	-0.957	12.061	-0.568	-0.568	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.810	-0.876	7.341	-2.538	-2.538	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.015	-0.019	10.815	-0.076	-0.076	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.876	-0.949	12.295	-0.471	-0.471	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.892	-0.931	14.473	-0.552	-0.552	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.058	-0.027	11.405	0.090	0.090	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.030	-0.016	15.850	0.089	0.089	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.066	-0.043	18.394	0.118	0.118	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.953	0.976	16.261	0.659	0.659	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.043	-0.028	17.979	0.049	0.049	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.033	0.009	21.530	0.043	0.043	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.872	-0.933	24.011	-0.255	-0.255	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.026	-0.015	25.806	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.977	-0.992	28.621	-0.179	-0.179	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.054	0.009	21.392	-0.001	-0.001	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.046	0.015	25.405	0.015	0.015	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.020	-0.012	24.555	-0.032	-0.032	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.016	-0.011	23.344	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.837	-0.922	20.705	-0.352	-0.352	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.880	0.938	19.857	0.271	0.271	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.083	-0.055	20.063	-0.037	-0.037	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.933	-0.962	15.873	-0.536	-0.536	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.050	0.032	15.529	-0.097	-0.097	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.005	-0.007	15.234	-0.103	-0.103	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.001	0.011	14.131	-0.047	-0.047	0.000	0.000	0.000	0.000
31	A	31	GLN	0	-0.004	-0.008	10.926	-0.009	-0.009	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.013	0.011	10.688	-0.288	-0.288	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.890	0.945	11.950	0.438	0.438	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.022	-0.022	8.232	0.014	0.014	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.037	0.026	6.717	-0.912	-0.912	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.009	0.014	7.362	-0.211	-0.211	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.013	0.006	9.945	0.147	0.147	0.000	0.000	0.000	0.000
38	A	38	SER	0	0.026	0.008	4.010	0.106	0.210	-0.001	-0.020	-0.083	0.000
39	A	39	PHE	0	-0.035	-0.009	6.239	0.290	0.290	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.028	0.008	7.130	0.385	0.385	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.020	-0.008	7.841	0.164	0.164	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.909	-0.960	3.605	0.927	1.747	0.034	-0.349	-0.505	-0.002
43	A	43	TYR	0	0.011	0.009	7.449	0.131	0.131	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.013	-0.020	10.562	0.078	0.078	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.878	-0.936	10.010	0.516	0.516	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.003	0.000	10.614	0.052	0.052	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.011	-0.010	12.483	-0.020	-0.020	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.921	0.973	15.201	-0.322	-0.322	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.055	-0.009	14.580	-0.017	-0.017	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.047	0.018	16.337	0.005	0.005	0.000	0.000	0.000	0.000
51	A	429	ASN	0	-0.023	-0.019	18.045	-0.022	-0.022	0.000	0.000	0.000	0.000
52	A	430	THR	0	-0.080	-0.057	19.835	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	431	LEU	0	0.050	0.036	19.105	-0.011	-0.011	0.000	0.000	0.000	0.000
54	A	432	SER	0	0.007	-0.003	21.807	-0.020	-0.020	0.000	0.000	0.000	0.000
55	A	433	LYS	1	0.953	0.977	24.197	-0.151	-0.151	0.000	0.000	0.000	0.000
56	A	434	GLU	-1	-0.947	-0.971	23.691	0.226	0.226	0.000	0.000	0.000	0.000
57	A	435	LEU	0	0.011	0.004	25.504	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	436	ASP	-1	-0.806	-0.899	27.559	0.071	0.071	0.000	0.000	0.000	0.000
59	A	437	ASN	0	-0.130	-0.073	29.491	-0.010	-0.010	0.000	0.000	0.000	0.000
60	A	438	LEU	0	-0.019	-0.011	29.116	-0.006	-0.006	0.000	0.000	0.000	0.000
61	A	439	ARG	1	0.953	0.967	28.414	-0.087	-0.087	0.000	0.000	0.000	0.000
62	A	440	SER	0	-0.005	0.010	33.638	-0.009	-0.009	0.000	0.000	0.000	0.000
63	A	441	ARG	1	0.921	0.960	33.340	-0.115	-0.115	0.000	0.000	0.000	0.000
64	A	442	PHE	0	-0.015	0.000	35.211	-0.002	-0.002	0.000	0.000	0.000	0.000
65	A	443	GLY	0	0.052	0.025	37.085	-0.004	-0.004	0.000	0.000	0.000	0.000
66	A	444	ASN	0	-0.094	-0.071	39.364	-0.007	-0.007	0.000	0.000	0.000	0.000
67	A	445	LEU	0	-0.067	-0.015	39.720	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	446	GLU	-1	-0.857	-0.914	41.084	0.063	0.063	0.000	0.000	0.000	0.000
69	A	447	GLY	0	-0.018	0.005	42.894	-0.003	-0.003	0.000	0.000	0.000	0.000
70	A	448	ASN	0	-0.024	-0.032	44.671	0.000	0.000	0.000	0.000	0.000	0.000
71	A	449	THR	0	0.059	0.020	43.994	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	450	SER	0	-0.053	-0.039	46.645	-0.002	-0.002	0.000	0.000	0.000	0.000
73	A	451	GLU	-1	-0.949	-0.957	49.441	0.035	0.035	0.000	0.000	0.000	0.000
74	A	452	ARG	1	0.828	0.921	44.341	-0.053	-0.053	0.000	0.000	0.000	0.000
75	A	453	ILE	0	-0.054	-0.023	51.655	-0.002	-0.002	0.000	0.000	0.000	0.000
76	A	454	THR	0	0.029	0.012	53.462	0.000	0.000	0.000	0.000	0.000	0.000
77	A	455	ILE	0	0.097	0.035	55.234	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	456	LYS	1	0.963	0.983	54.405	-0.028	-0.028	0.000	0.000	0.000	0.000
79	A	457	ASN	0	0.049	0.010	55.995	0.000	0.000	0.000	0.000	0.000	0.000
80	A	458	ILE	0	0.021	0.033	58.398	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	459	LEU	0	-0.012	-0.002	61.382	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	460	GLN	0	-0.045	-0.022	61.740	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	461	SER	0	-0.060	-0.039	62.478	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	462	ARG	1	0.788	0.884	64.888	-0.027	-0.027	0.000	0.000	0.000	0.000
85	A	463	PRO	0	0.037	0.021	66.876	0.000	0.000	0.000	0.000	0.000	0.000
86	A	464	ASP	-1	-0.886	-0.931	69.449	0.024	0.024	0.000	0.000	0.000	0.000
87	A	465	ILE	0	-0.014	0.011	64.178	0.001	0.001	0.000	0.000	0.000	0.000
88	A	466	SER	0	-0.013	-0.019	66.549	0.000	0.000	0.000	0.000	0.000	0.000
89	A	467	ALA	0	0.066	0.011	62.432	0.001	0.001	0.000	0.000	0.000	0.000
90	A	468	GLU	-1	-0.843	-0.919	62.623	0.026	0.026	0.000	0.000	0.000	0.000
91	A	469	GLU	-1	-0.920	-0.957	64.249	0.030	0.030	0.000	0.000	0.000	0.000
92	A	470	CYS	0	-0.051	-0.032	59.974	0.001	0.001	0.000	0.000	0.000	0.000
93	A	471	ASN	0	-0.018	-0.012	59.399	0.003	0.003	0.000	0.000	0.000	0.000
94	A	472	PHE	0	-0.021	-0.004	59.986	0.002	0.002	0.000	0.000	0.000	0.000
95	A	473	LEU	0	-0.053	-0.020	61.274	0.001	0.001	0.000	0.000	0.000	0.000
96	A	474	MET	0	-0.024	-0.003	55.550	0.002	0.002	0.000	0.000	0.000	0.000
97	A	475	VAL	0	0.008	-0.002	55.891	0.002	0.002	0.000	0.000	0.000	0.000
98	A	476	GLU	-1	-0.898	-0.959	52.733	0.040	0.040	0.000	0.000	0.000	0.000
99	A	477	GLN	0	-0.003	0.005	51.464	0.001	0.001	0.000	0.000	0.000	0.000
100	A	478	ILE	0	-0.062	-0.039	50.704	0.004	0.004	0.000	0.000	0.000	0.000
101	A	479	ASP	-1	-0.895	-0.949	48.209	0.050	0.050	0.000	0.000	0.000	0.000
102	A	480	SER	0	-0.081	-0.035	46.333	0.003	0.003	0.000	0.000	0.000	0.000
103	A	481	ALA	0	-0.051	-0.008	45.809	0.004	0.004	0.000	0.000	0.000	0.000
104	A	482	ASN	0	0.062	0.047	43.188	0.000	0.000	0.000	0.000	0.000	0.000
105	A	483	LEU	0	0.075	0.021	43.511	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	484	THR	0	0.003	-0.007	43.656	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	485	THR	0	0.010	-0.012	46.300	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	486	LEU	0	0.050	0.042	48.236	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	487	GLN	0	0.000	-0.004	46.048	-0.003	-0.003	0.000	0.000	0.000	0.000
110	A	488	ASN	0	0.000	-0.014	49.385	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	489	THR	0	0.073	0.037	52.318	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	490	VAL	0	-0.032	-0.017	54.024	-0.003	-0.003	0.000	0.000	0.000	0.000
113	A	491	LYS	1	0.837	0.914	49.469	-0.070	-0.070	0.000	0.000	0.000	0.000
114	A	492	GLU	-1	-0.896	-0.943	56.137	0.054	0.054	0.000	0.000	0.000	0.000
115	A	493	ILE	0	0.004	0.008	57.990	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	494	VAL	0	-0.065	-0.036	58.432	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	495	LEU	0	-0.029	-0.018	58.492	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	496	ALA	0	-0.016	0.005	62.100	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	497	VAL	0	-0.052	-0.035	63.790	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	498	GLY	0	0.044	0.043	65.080	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	499	ILE	0	-0.074	-0.044	63.834	-0.002	-0.002	0.000	0.000	0.000	0.000
122	A	500	PRO	0	0.002	-0.005	61.983	0.001	0.001	0.000	0.000	0.000	0.000
123	A	501	TYR	0	0.111	0.047	53.309	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	502	PRO	0	0.008	0.003	57.815	-0.001	-0.001	0.000	0.000	0.000	0.000
125	A	503	LYS	1	0.888	0.933	59.329	-0.034	-0.034	0.000	0.000	0.000	0.000
126	A	504	LEU	0	0.056	0.046	58.973	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	505	ARG	1	1.021	0.991	55.765	-0.039	-0.039	0.000	0.000	0.000	0.000
128	A	506	ARG	1	0.945	0.976	61.498	-0.032	-0.032	0.000	0.000	0.000	0.000
129	A	507	LYS	1	0.981	0.985	64.525	-0.033	-0.033	0.000	0.000	0.000	0.000
130	A	508	ILE	0	0.036	0.038	60.925	0.000	0.000	0.000	0.000	0.000	0.000
131	A	509	PRO	0	0.031	0.006	65.499	0.000	0.000	0.000	0.000	0.000	0.000
132	A	510	LEU	0	0.002	-0.010	68.584	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	511	LEU	0	0.016	0.017	65.510	0.000	0.000	0.000	0.000	0.000	0.000
134	A	512	ALA	0	0.024	0.013	68.377	0.000	0.000	0.000	0.000	0.000	0.000
135	A	513	ILE	0	-0.014	0.003	70.052	0.000	0.000	0.000	0.000	0.000	0.000
136	A	514	LYS	1	0.845	0.897	72.492	-0.027	-0.027	0.000	0.000	0.000	0.000
137	A	515	LEU	0	-0.017	0.000	68.758	0.000	0.000	0.000	0.000	0.000	0.000
138	A	516	LYS	1	0.964	0.968	69.687	-0.028	-0.028	0.000	0.000	0.000	0.000
139	A	517	TYR	0	-0.003	0.002	74.150	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	518	GLU	-1	-0.780	-0.867	76.770	0.025	0.025	0.000	0.000	0.000	0.000
141	A	519	ASN	0	0.064	0.041	75.739	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	520	ILE	0	0.036	0.041	75.737	0.000	0.000	0.000	0.000	0.000	0.000
143	A	521	MET	0	-0.022	-0.015	79.619	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	522	LEU	0	0.007	0.003	81.140	-0.001	-0.001	0.000	0.000	0.000	0.000
145	A	523	SER	0	-0.016	-0.025	80.579	0.000	0.000	0.000	0.000	0.000	0.000
146	A	524	ASN	0	-0.074	-0.047	82.742	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	525	PHE	0	0.002	0.013	85.293	0.000	0.000	0.000	0.000	0.000	0.000
148	A	526	ALA	0	0.076	0.044	85.822	0.000	0.000	0.000	0.000	0.000	0.000
149	A	527	GLN	0	-0.009	-0.018	84.298	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	528	ARG	1	0.895	0.925	87.747	-0.020	-0.020	0.000	0.000	0.000	0.000
151	A	529	LEU	0	0.015	0.012	90.759	0.000	0.000	0.000	0.000	0.000	0.000
152	A	530	HIS	0	0.065	0.031	89.743	0.000	0.000	0.000	0.000	0.000	0.000
153	A	531	ARG	1	0.796	0.884	86.599	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	532	GLN	0	-0.032	-0.019	92.943	0.000	0.000	0.000	0.000	0.000	0.000
155	A	533	VAL	0	0.000	0.022	94.919	0.000	0.000	0.000	0.000	0.000	0.000
156	A	534	TYR	0	0.033	0.024	92.922	0.000	0.000	0.000	0.000	0.000	0.000
157	A	535	SER	0	-0.046	-0.005	94.741	0.000	0.000	0.000	0.000	0.000	0.000
158	A	536	GLN	0	-0.070	-0.044	91.391	0.000	0.000	0.000	0.000	0.000	0.000
159	A	537	GLU	-1	-0.819	-0.911	87.122	0.021	0.021	0.000	0.000	0.000	0.000
160	A	538	MET	0	0.003	0.021	85.258	0.001	0.001	0.000	0.000	0.000	0.000
161	A	539	ASN	0	0.000	-0.006	81.204	0.001	0.001	0.000	0.000	0.000	0.000
162	A	540	LEU	0	0.060	0.010	80.213	0.001	0.001	0.000	0.000	0.000	0.000
163	A	541	LYS	1	0.838	0.906	73.163	-0.032	-0.032	0.000	0.000	0.000	0.000
164	A	542	LYS	1	0.982	0.991	76.784	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	543	PHE	0	-0.024	-0.013	78.075	0.001	0.001	0.000	0.000	0.000	0.000
166	A	544	THR	0	0.001	-0.008	73.027	0.001	0.001	0.000	0.000	0.000	0.000
167	A	545	ASP	-1	-0.801	-0.872	72.991	0.034	0.034	0.000	0.000	0.000	0.000
168	A	546	GLN	0	-0.069	-0.031	73.299	0.001	0.001	0.000	0.000	0.000	0.000
169	A	547	ALA	0	0.044	0.029	74.016	0.001	0.001	0.000	0.000	0.000	0.000
170	A	548	TYR	0	0.004	-0.008	64.407	0.001	0.001	0.000	0.000	0.000	0.000
171	A	549	TYR	0	-0.011	-0.008	69.486	0.002	0.002	0.000	0.000	0.000	0.000
172	A	550	ASP	-1	-0.775	-0.892	70.497	0.036	0.036	0.000	0.000	0.000	0.000
173	A	551	PHE	0	0.003	0.017	64.210	0.001	0.001	0.000	0.000	0.000	0.000
174	A	552	MET	0	-0.035	-0.015	62.829	0.002	0.002	0.000	0.000	0.000	0.000
175	A	553	SER	0	-0.061	-0.016	66.286	0.002	0.002	0.000	0.000	0.000	0.000
176	A	554	THR	0	-0.043	-0.029	67.988	0.001	0.001	0.000	0.000	0.000	0.000
177	A	555	ARG	1	0.836	0.903	60.721	-0.049	-0.049	0.000	0.000	0.000	0.000
178	A	556	ARG	1	0.824	0.897	65.677	-0.040	-0.040	0.000	0.000	0.000	0.000
179	A	557	MET	0	0.034	0.013	67.281	-0.001	-0.001	0.000	0.000	0.000	0.000
180	A	558	ASP	-1	-0.900	-0.934	69.640	0.038	0.038	0.000	0.000	0.000	0.000
181	A	559	SER	0	0.002	0.005	72.211	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	560	ILE	0	-0.024	0.002	70.857	0.001	0.001	0.000	0.000	0.000	0.000
183	A	561	ASP	-1	-0.820	-0.893	74.837	0.029	0.029	0.000	0.000	0.000	0.000
184	A	562	HIS	0	0.051	0.008	76.218	0.000	0.000	0.000	0.000	0.000	0.000
185	A	563	HIS	0	0.022	-0.002	78.960	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	564	LEU	0	-0.048	-0.017	80.311	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	565	GLU	-1	-0.917	-0.960	82.256	0.027	0.027	0.000	0.000	0.000	0.000
188	A	566	ARG	1	0.900	0.937	83.050	-0.028	-0.028	0.000	0.000	0.000	0.000
189	A	567	CYS	0	-0.052	-0.037	86.036	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	568	LEU	0	-0.017	-0.018	84.117	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	569	ASP	-1	-0.884	-0.929	88.084	0.023	0.023	0.000	0.000	0.000	0.000
192	A	570	HIS	0	-0.071	-0.043	89.992	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	571	LEU	0	-0.070	-0.025	89.999	0.000	0.000	0.000	0.000	0.000	0.000
194	A	572	TYR	0	-0.068	-0.020	91.719	0.000	0.000	0.000	0.000	0.000	0.000
195	A	573	ASP	-1	-0.993	-0.981	93.709	0.019	0.019	0.000	0.000	0.000	0.000

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