FMO DATABASE

FMODB ID: 2J2QR

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1617557.228583
FMO2-HF: Nuclear repulsion	1537336.936149
FMO2-HF: Total energy	-80220.292434
FMO2-MP2: Total energy	-80453.395936

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.
-0.087	1.43	0.029	-0.71	-0.835	-0.002

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 : 0.007 / q_NPA : -0.013

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	-0.023	-0.001	3.849	0.730	1.339	0.000	-0.373	-0.235	0.000
4	A	4	LYS	1	0.900	0.939	6.539	-0.255	-0.255	0.000	0.000	0.000	0.000
5	A	5	PRO	0	-0.017	-0.023	8.699	-0.094	-0.094	0.000	0.000	0.000	0.000
6	A	6	GLU	-1	-0.904	-0.966	12.063	-0.114	-0.114	0.000	0.000	0.000	0.000
7	A	7	GLU	-1	-0.795	-0.871	7.348	-0.921	-0.921	0.000	0.000	0.000	0.000
8	A	8	HIS	0	-0.033	-0.031	10.872	-0.156	-0.156	0.000	0.000	0.000	0.000
9	A	9	GLU	-1	-0.913	-0.969	12.153	-0.273	-0.273	0.000	0.000	0.000	0.000
10	A	10	ASP	-1	-0.863	-0.915	14.140	-0.288	-0.288	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.081	-0.041	11.114	0.035	0.035	0.000	0.000	0.000	0.000
12	A	12	LEU	0	-0.019	-0.017	15.474	0.046	0.046	0.000	0.000	0.000	0.000
13	A	13	ASN	0	-0.048	-0.021	18.131	0.043	0.043	0.000	0.000	0.000	0.000
14	A	14	LYS	1	0.951	0.974	16.426	0.399	0.399	0.000	0.000	0.000	0.000
15	A	15	LEU	0	-0.030	-0.028	17.917	0.027	0.027	0.000	0.000	0.000	0.000
16	A	16	LEU	0	-0.038	-0.010	21.225	0.024	0.024	0.000	0.000	0.000	0.000
17	A	17	ASP	-1	-0.912	-0.947	23.643	-0.165	-0.165	0.000	0.000	0.000	0.000
18	A	18	PRO	0	-0.051	-0.027	25.453	-0.008	-0.008	0.000	0.000	0.000	0.000
19	A	19	GLU	-1	-0.959	-0.991	28.411	-0.126	-0.126	0.000	0.000	0.000	0.000
20	A	20	LEU	0	-0.043	0.010	20.868	-0.004	-0.004	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.040	0.017	25.176	0.008	0.008	0.000	0.000	0.000	0.000
22	A	22	GLN	0	0.007	-0.016	24.393	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	23	SER	0	-0.021	-0.016	23.418	-0.018	-0.018	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.812	-0.908	20.561	-0.309	-0.309	0.000	0.000	0.000	0.000
25	A	25	ARG	1	0.922	0.978	19.700	0.207	0.207	0.000	0.000	0.000	0.000
26	A	26	THR	0	-0.080	-0.053	19.937	-0.033	-0.033	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.937	-0.964	16.015	-0.446	-0.446	0.000	0.000	0.000	0.000
28	A	28	ALA	0	0.064	0.036	15.356	-0.094	-0.094	0.000	0.000	0.000	0.000
29	A	29	LEU	0	-0.002	-0.008	15.079	-0.088	-0.088	0.000	0.000	0.000	0.000
30	A	30	GLN	0	-0.021	0.003	14.050	-0.019	-0.019	0.000	0.000	0.000	0.000
31	A	31	GLN	0	0.003	-0.012	10.333	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.012	0.016	10.621	-0.271	-0.271	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.894	0.953	11.944	0.450	0.450	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.034	-0.032	8.242	-0.008	-0.008	0.000	0.000	0.000	0.000
35	A	35	ASN	0	0.048	0.035	6.555	-0.973	-0.973	0.000	0.000	0.000	0.000
36	A	36	TYR	0	0.003	0.012	7.356	-0.207	-0.207	0.000	0.000	0.000	0.000
37	A	37	GLY	0	0.007	0.003	9.939	0.133	0.133	0.000	0.000	0.000	0.000
38	A	38	SER	0	-0.006	-0.005	3.499	0.500	0.639	0.003	-0.041	-0.101	0.000
39	A	39	PHE	0	0.023	0.015	6.235	0.255	0.255	0.000	0.000	0.000	0.000
40	A	40	VAL	0	0.019	0.004	7.125	0.365	0.365	0.000	0.000	0.000	0.000
41	A	41	SER	0	-0.014	-0.009	7.873	0.172	0.172	0.000	0.000	0.000	0.000
42	A	42	GLU	-1	-0.915	-0.956	3.709	1.119	1.888	0.026	-0.296	-0.499	-0.002
43	A	43	TYR	0	-0.006	0.001	7.447	0.187	0.187	0.000	0.000	0.000	0.000
44	A	44	ASN	0	-0.001	-0.020	10.559	0.112	0.112	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.899	-0.941	10.008	0.075	0.075	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.004	-0.002	10.179	0.067	0.067	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.012	-0.008	12.485	0.011	0.011	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.902	0.953	15.140	-0.107	-0.107	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.064	-0.016	14.583	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	50	HIS	0	0.040	0.018	16.335	0.021	0.021	0.000	0.000	0.000	0.000
51	A	429	ASN	0	-0.016	-0.018	18.046	-0.003	-0.003	0.000	0.000	0.000	0.000
52	A	430	THR	0	-0.069	-0.047	20.054	-0.007	-0.007	0.000	0.000	0.000	0.000
53	A	431	LEU	0	0.061	0.038	18.748	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	432	SER	0	0.009	0.003	21.808	-0.007	-0.007	0.000	0.000	0.000	0.000
55	A	433	LYS	1	0.949	0.984	24.198	-0.062	-0.062	0.000	0.000	0.000	0.000
56	A	434	GLU	-1	-0.974	-0.993	23.417	0.137	0.137	0.000	0.000	0.000	0.000
57	A	435	LEU	0	-0.004	-0.008	25.532	-0.004	-0.004	0.000	0.000	0.000	0.000
58	A	436	ASP	-1	-0.866	-0.930	27.559	0.051	0.051	0.000	0.000	0.000	0.000
59	A	437	ASN	0	-0.072	-0.042	29.946	-0.009	-0.009	0.000	0.000	0.000	0.000
60	A	438	LEU	0	-0.038	-0.014	29.124	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	439	ARG	1	1.029	1.003	28.508	-0.079	-0.079	0.000	0.000	0.000	0.000
62	A	440	SER	0	-0.005	0.014	33.638	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	441	ARG	1	0.894	0.943	33.267	-0.068	-0.068	0.000	0.000	0.000	0.000
64	A	442	PHE	0	-0.021	-0.004	35.167	-0.001	-0.001	0.000	0.000	0.000	0.000
65	A	443	GLY	0	0.072	0.031	37.085	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	444	ASN	0	-0.041	-0.036	39.364	-0.005	-0.005	0.000	0.000	0.000	0.000
67	A	445	LEU	0	-0.091	-0.026	39.749	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	446	GLU	-1	-0.953	-0.968	40.569	0.059	0.059	0.000	0.000	0.000	0.000
69	A	447	GLY	0	-0.023	-0.001	42.895	-0.002	-0.002	0.000	0.000	0.000	0.000
70	A	448	ASN	0	0.038	0.014	44.671	0.002	0.002	0.000	0.000	0.000	0.000
71	A	449	THR	0	0.047	0.018	44.024	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	450	SER	0	-0.074	-0.056	46.646	0.000	0.000	0.000	0.000	0.000	0.000
73	A	451	GLU	-1	-0.978	-0.985	49.442	0.029	0.029	0.000	0.000	0.000	0.000
74	A	452	ARG	1	0.928	0.980	44.290	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	453	ILE	0	-0.032	-0.012	51.656	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	454	THR	0	-0.012	0.010	53.763	0.001	0.001	0.000	0.000	0.000	0.000
77	A	455	ILE	0	0.133	0.040	55.235	-0.002	-0.002	0.000	0.000	0.000	0.000
78	A	456	LYS	1	0.988	0.984	54.684	-0.034	-0.034	0.000	0.000	0.000	0.000
79	A	457	ASN	0	0.016	0.001	55.997	0.000	0.000	0.000	0.000	0.000	0.000
80	A	458	ILE	0	0.019	0.022	58.384	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	459	LEU	0	-0.018	-0.007	61.383	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	460	GLN	0	-0.042	-0.020	61.633	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	461	SER	0	-0.056	-0.033	62.570	-0.001	-0.001	0.000	0.000	0.000	0.000
84	A	462	ARG	1	0.825	0.904	64.974	-0.025	-0.025	0.000	0.000	0.000	0.000
85	A	463	PRO	0	0.024	0.020	66.877	0.001	0.001	0.000	0.000	0.000	0.000
86	A	464	ASP	-1	-0.884	-0.936	69.450	0.023	0.023	0.000	0.000	0.000	0.000
87	A	465	ILE	0	-0.019	0.013	64.120	0.000	0.000	0.000	0.000	0.000	0.000
88	A	466	SER	0	0.028	0.024	66.549	0.000	0.000	0.000	0.000	0.000	0.000
89	A	467	ALA	0	0.057	-0.003	62.433	0.001	0.001	0.000	0.000	0.000	0.000
90	A	468	GLU	-1	-0.911	-0.967	62.623	0.028	0.028	0.000	0.000	0.000	0.000
91	A	469	GLU	-1	-0.918	-0.953	64.249	0.028	0.028	0.000	0.000	0.000	0.000
92	A	470	CYS	0	-0.039	-0.027	59.929	0.001	0.001	0.000	0.000	0.000	0.000
93	A	471	ASN	0	-0.008	-0.005	59.224	0.002	0.002	0.000	0.000	0.000	0.000
94	A	472	PHE	0	-0.019	-0.004	59.986	0.001	0.001	0.000	0.000	0.000	0.000
95	A	473	LEU	0	-0.055	-0.026	61.336	0.001	0.001	0.000	0.000	0.000	0.000
96	A	474	MET	0	-0.023	-0.002	55.585	0.001	0.001	0.000	0.000	0.000	0.000
97	A	475	VAL	0	0.008	-0.001	55.930	0.001	0.001	0.000	0.000	0.000	0.000
98	A	476	GLU	-1	-0.905	-0.959	52.759	0.042	0.042	0.000	0.000	0.000	0.000
99	A	477	GLN	0	0.000	0.010	51.555	0.002	0.002	0.000	0.000	0.000	0.000
100	A	478	ILE	0	-0.073	-0.045	50.703	0.002	0.002	0.000	0.000	0.000	0.000
101	A	479	ASP	-1	-0.913	-0.950	48.301	0.046	0.046	0.000	0.000	0.000	0.000
102	A	480	SER	0	-0.084	-0.045	46.322	0.003	0.003	0.000	0.000	0.000	0.000
103	A	481	ALA	0	-0.047	-0.003	45.809	0.003	0.003	0.000	0.000	0.000	0.000
104	A	482	ASN	0	0.056	0.035	43.136	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	483	LEU	0	0.071	0.013	43.531	-0.003	-0.003	0.000	0.000	0.000	0.000
106	A	484	THR	0	0.015	0.007	44.262	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	485	THR	0	0.012	-0.001	46.299	-0.003	-0.003	0.000	0.000	0.000	0.000
108	A	486	LEU	0	0.051	0.032	48.655	-0.003	-0.003	0.000	0.000	0.000	0.000
109	A	487	GLN	0	-0.048	-0.028	46.057	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	488	ASN	0	-0.014	-0.018	49.408	-0.003	-0.003	0.000	0.000	0.000	0.000
111	A	489	THR	0	0.061	0.038	52.318	-0.002	-0.002	0.000	0.000	0.000	0.000
112	A	490	VAL	0	-0.037	-0.023	54.040	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	491	LYS	1	0.917	0.950	50.147	-0.046	-0.046	0.000	0.000	0.000	0.000
114	A	492	GLU	-1	-0.899	-0.943	56.136	0.040	0.040	0.000	0.000	0.000	0.000
115	A	493	ILE	0	0.004	0.014	57.763	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	494	VAL	0	-0.070	-0.043	58.515	-0.002	-0.002	0.000	0.000	0.000	0.000
117	A	495	LEU	0	-0.025	-0.015	58.496	-0.001	-0.001	0.000	0.000	0.000	0.000
118	A	496	ALA	0	-0.013	0.005	62.099	-0.001	-0.001	0.000	0.000	0.000	0.000
119	A	497	VAL	0	-0.054	-0.037	63.824	-0.001	-0.001	0.000	0.000	0.000	0.000
120	A	498	GLY	0	0.050	0.045	65.082	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	499	ILE	0	-0.080	-0.042	63.787	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	500	PRO	0	-0.004	-0.011	61.981	0.001	0.001	0.000	0.000	0.000	0.000
123	A	501	TYR	0	0.118	0.051	54.025	-0.001	-0.001	0.000	0.000	0.000	0.000
124	A	502	PRO	0	0.028	0.010	58.402	0.000	0.000	0.000	0.000	0.000	0.000
125	A	503	LYS	1	0.872	0.931	59.329	-0.021	-0.021	0.000	0.000	0.000	0.000
126	A	504	LEU	0	0.053	0.040	58.861	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	505	ARG	1	1.024	0.992	55.808	-0.030	-0.030	0.000	0.000	0.000	0.000
128	A	506	ARG	1	0.950	0.985	61.498	-0.022	-0.022	0.000	0.000	0.000	0.000
129	A	507	LYS	1	0.966	0.972	64.525	-0.022	-0.022	0.000	0.000	0.000	0.000
130	A	508	ILE	0	0.045	0.036	60.871	0.000	0.000	0.000	0.000	0.000	0.000
131	A	509	PRO	0	0.032	0.010	65.499	0.000	0.000	0.000	0.000	0.000	0.000
132	A	510	LEU	0	0.011	-0.005	68.584	0.000	0.000	0.000	0.000	0.000	0.000
133	A	511	LEU	0	0.015	0.021	65.388	0.000	0.000	0.000	0.000	0.000	0.000
134	A	512	ALA	0	0.006	-0.001	68.371	0.000	0.000	0.000	0.000	0.000	0.000
135	A	513	ILE	0	-0.008	0.007	70.052	0.000	0.000	0.000	0.000	0.000	0.000
136	A	514	LYS	1	0.945	0.980	72.462	-0.020	-0.020	0.000	0.000	0.000	0.000
137	A	515	LEU	0	-0.013	0.000	68.675	0.000	0.000	0.000	0.000	0.000	0.000
138	A	516	LYS	1	0.955	0.963	69.102	-0.024	-0.024	0.000	0.000	0.000	0.000
139	A	517	TYR	0	0.007	0.008	74.150	0.000	0.000	0.000	0.000	0.000	0.000
140	A	518	GLU	-1	-0.874	-0.943	77.435	0.019	0.019	0.000	0.000	0.000	0.000
141	A	519	ASN	0	0.060	0.039	76.133	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	520	ILE	0	0.009	0.011	75.945	0.000	0.000	0.000	0.000	0.000	0.000
143	A	521	MET	0	-0.030	-0.025	79.619	0.000	0.000	0.000	0.000	0.000	0.000
144	A	522	LEU	0	0.014	0.001	80.711	0.000	0.000	0.000	0.000	0.000	0.000
145	A	523	SER	0	-0.026	-0.011	80.778	0.000	0.000	0.000	0.000	0.000	0.000
146	A	524	ASN	0	-0.044	-0.028	82.934	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	525	PHE	0	0.007	0.018	85.292	0.000	0.000	0.000	0.000	0.000	0.000
148	A	526	ALA	0	0.077	0.047	85.859	0.000	0.000	0.000	0.000	0.000	0.000
149	A	527	GLN	0	0.008	-0.010	83.924	-0.001	-0.001	0.000	0.000	0.000	0.000
150	A	528	ARG	1	0.889	0.919	87.746	-0.017	-0.017	0.000	0.000	0.000	0.000
151	A	529	LEU	0	0.007	0.009	90.758	0.000	0.000	0.000	0.000	0.000	0.000
152	A	530	HIS	0	0.058	0.033	89.738	0.000	0.000	0.000	0.000	0.000	0.000
153	A	531	ARG	1	0.873	0.945	86.692	-0.018	-0.018	0.000	0.000	0.000	0.000
154	A	532	GLN	0	-0.038	-0.021	92.942	0.000	0.000	0.000	0.000	0.000	0.000
155	A	533	VAL	0	0.004	0.024	95.008	0.000	0.000	0.000	0.000	0.000	0.000
156	A	534	TYR	0	0.026	0.027	92.740	0.000	0.000	0.000	0.000	0.000	0.000
157	A	535	SER	0	-0.073	0.004	94.706	0.000	0.000	0.000	0.000	0.000	0.000
158	A	536	GLN	0	-0.063	-0.066	91.813	0.000	0.000	0.000	0.000	0.000	0.000
159	A	537	GLU	-1	-0.857	-0.972	87.245	0.018	0.018	0.000	0.000	0.000	0.000
160	A	538	MET	0	0.004	0.035	85.323	0.000	0.000	0.000	0.000	0.000	0.000
161	A	539	ASN	0	-0.008	-0.016	81.382	0.001	0.001	0.000	0.000	0.000	0.000
162	A	540	LEU	0	0.051	0.011	80.112	0.000	0.000	0.000	0.000	0.000	0.000
163	A	541	LYS	1	0.913	0.960	73.607	-0.026	-0.026	0.000	0.000	0.000	0.000
164	A	542	LYS	1	0.973	0.990	76.782	-0.021	-0.021	0.000	0.000	0.000	0.000
165	A	543	PHE	0	-0.017	-0.010	78.074	0.000	0.000	0.000	0.000	0.000	0.000
166	A	544	THR	0	-0.004	0.000	73.049	0.000	0.000	0.000	0.000	0.000	0.000
167	A	545	ASP	-1	-0.862	-0.929	72.988	0.028	0.028	0.000	0.000	0.000	0.000
168	A	546	GLN	0	-0.058	-0.018	73.298	0.000	0.000	0.000	0.000	0.000	0.000
169	A	547	ALA	0	0.052	0.031	74.058	0.000	0.000	0.000	0.000	0.000	0.000
170	A	548	TYR	0	0.008	-0.003	64.392	0.001	0.001	0.000	0.000	0.000	0.000
171	A	549	TYR	0	-0.020	-0.012	69.484	0.001	0.001	0.000	0.000	0.000	0.000
172	A	550	ASP	-1	-0.808	-0.911	70.496	0.026	0.026	0.000	0.000	0.000	0.000
173	A	551	PHE	0	0.010	0.003	64.169	0.001	0.001	0.000	0.000	0.000	0.000
174	A	552	MET	0	-0.053	-0.032	62.639	0.001	0.001	0.000	0.000	0.000	0.000
175	A	553	SER	0	-0.049	-0.029	66.516	0.001	0.001	0.000	0.000	0.000	0.000
176	A	554	THR	0	-0.045	0.001	67.986	0.000	0.000	0.000	0.000	0.000	0.000
177	A	555	ARG	1	0.848	0.921	60.897	-0.035	-0.035	0.000	0.000	0.000	0.000
178	A	556	ARG	1	0.827	0.874	65.676	-0.026	-0.026	0.000	0.000	0.000	0.000
179	A	557	MET	0	0.016	0.004	67.354	0.000	0.000	0.000	0.000	0.000	0.000
180	A	558	ASP	-1	-0.883	-0.907	69.893	0.024	0.024	0.000	0.000	0.000	0.000
181	A	559	SER	0	-0.003	0.009	72.210	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	560	ILE	0	-0.014	0.000	71.159	0.001	0.001	0.000	0.000	0.000	0.000
183	A	561	ASP	-1	-0.866	-0.927	74.836	0.020	0.020	0.000	0.000	0.000	0.000
184	A	562	HIS	0	0.040	0.005	75.851	0.000	0.000	0.000	0.000	0.000	0.000
185	A	563	HIS	0	0.036	-0.004	78.959	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	564	LEU	0	-0.043	-0.018	80.378	0.000	0.000	0.000	0.000	0.000	0.000
187	A	565	GLU	-1	-0.919	-0.956	81.914	0.019	0.019	0.000	0.000	0.000	0.000
188	A	566	ARG	1	0.935	0.976	83.219	-0.020	-0.020	0.000	0.000	0.000	0.000
189	A	567	CYS	0	-0.074	-0.056	86.032	-0.001	-0.001	0.000	0.000	0.000	0.000
190	A	568	LEU	0	-0.027	-0.018	84.263	0.000	0.000	0.000	0.000	0.000	0.000
191	A	569	ASP	-1	-0.872	-0.933	88.083	0.016	0.016	0.000	0.000	0.000	0.000
192	A	570	HIS	0	-0.046	-0.024	89.757	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	571	LEU	0	-0.086	-0.033	90.358	0.000	0.000	0.000	0.000	0.000	0.000
194	A	572	TYR	0	-0.078	-0.019	91.486	0.000	0.000	0.000	0.000	0.000	0.000
195	A	573	ASP	-1	-0.978	-0.978	93.709	0.014	0.014	0.000	0.000	0.000	0.000

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