FMO DATABASE

FMODB ID: G5181

Calculation Name: 2FJR-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2FJR

Chain ID: A

ChEMBL ID:

UniProt ID: P08707

Base Structure: X-ray

Registration Date: 2023-09-24

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. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1864458.863339
FMO2-HF: Nuclear repulsion	1792049.460675
FMO2-HF: Total energy	-72409.402664
FMO2-MP2: Total energy	-72622.511622

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:4:ASP)

Summations of interaction energy for fragment #1(A:4:ASP)

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.
27.235	30.247	0.027	-1.305	-1.735	0.005

Interaction energy analysis for fragmet #1(A:4:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.947 / q_NPA : -0.991

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	6	LEU	0	-0.035	-0.048	3.442	-9.894	-7.238	0.029	-1.280	-1.405	0.005
4	A	7	GLY	0	-0.005	0.020	5.093	-0.905	-0.744	-0.001	-0.011	-0.149	0.000
5	A	8	TRP	0	0.014	0.001	5.685	-0.584	-0.584	0.000	0.000	0.000	0.000
6	A	9	SER	0	0.051	0.048	7.437	1.560	1.560	0.000	0.000	0.000	0.000
7	A	10	ASN	0	0.006	-0.033	8.754	-0.220	-0.220	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.021	-0.008	10.037	-1.398	-1.398	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.866	-0.945	12.975	18.605	18.605	0.000	0.000	0.000	0.000
10	A	13	VAL	0	-0.058	-0.017	9.411	-0.554	-0.554	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.060	-0.030	12.833	-1.006	-1.006	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.814	-0.891	15.112	14.971	14.971	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.894	0.968	12.498	-21.965	-21.965	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.010	-0.005	13.840	-0.513	-0.513	0.000	0.000	0.000	0.000
15	A	18	CYS	0	-0.072	-0.040	17.872	-0.936	-0.936	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.944	-0.967	20.576	13.470	13.470	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.042	-0.029	20.281	-0.545	-0.545	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.076	-0.063	19.850	-0.046	-0.046	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.022	0.027	24.082	-0.578	-0.578	0.000	0.000	0.000	0.000
20	A	23	PHE	0	-0.093	-0.043	22.648	-0.456	-0.456	0.000	0.000	0.000	0.000
21	A	24	SER	0	0.015	0.003	24.907	0.290	0.290	0.000	0.000	0.000	0.000
22	A	25	GLN	0	-0.044	-0.037	25.886	0.000	0.000	0.000	0.000	0.000	0.000
23	A	26	LYS	1	1.005	0.996	19.740	-14.166	-14.166	0.000	0.000	0.000	0.000
24	A	27	ILE	0	-0.011	-0.007	22.907	0.361	0.361	0.000	0.000	0.000	0.000
25	A	28	GLN	0	0.070	0.032	25.446	0.041	0.041	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.065	0.050	17.609	0.016	0.016	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.080	-0.050	21.679	0.291	0.291	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.027	-0.024	22.626	0.136	0.136	0.000	0.000	0.000	0.000
29	A	32	HIS	0	-0.032	-0.007	22.171	-0.531	-0.531	0.000	0.000	0.000	0.000
30	A	33	PHE	0	-0.048	-0.031	18.802	0.202	0.202	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.955	-0.963	22.258	11.966	11.966	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.052	-0.007	18.940	0.372	0.372	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.021	0.005	23.071	-0.411	-0.411	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.070	0.012	22.686	0.743	0.743	0.000	0.000	0.000	0.000
35	A	38	SER	0	-0.003	-0.010	22.306	0.582	0.582	0.000	0.000	0.000	0.000
36	A	39	SER	0	0.030	0.011	19.726	0.335	0.335	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.033	0.024	17.310	1.084	1.084	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.013	-0.012	17.563	0.660	0.660	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.015	-0.011	14.974	0.531	0.531	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.757	0.873	13.669	-18.997	-18.997	0.000	0.000	0.000	0.000
41	A	44	TYR	0	-0.007	-0.042	12.824	1.440	1.440	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.045	0.000	14.098	0.263	0.263	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.826	0.924	10.110	-25.297	-25.297	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.066	0.025	7.718	0.109	0.109	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.025	-0.010	5.913	2.782	2.782	0.000	0.000	0.000	0.000
46	A	49	ILE	0	0.102	0.063	5.096	-4.867	-4.867	0.000	0.000	0.000	0.000
47	A	50	SER	0	-0.035	-0.016	7.293	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	51	TYR	0	0.070	0.019	4.403	-0.716	-0.521	-0.001	-0.014	-0.181	0.000
49	A	52	ASP	-1	-0.796	-0.864	9.914	20.927	20.927	0.000	0.000	0.000	0.000
50	A	53	PHE	0	0.040	-0.004	13.195	-1.173	-1.173	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.052	0.032	11.735	-1.121	-1.121	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.017	-0.007	12.887	-1.053	-1.053	0.000	0.000	0.000	0.000
53	A	56	HIS	0	-0.009	-0.018	14.466	-1.677	-1.677	0.000	0.000	0.000	0.000
54	A	57	CYS	0	0.029	0.051	17.009	-0.949	-0.949	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.001	0.011	16.091	-0.931	-0.931	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.087	-0.051	17.307	-1.008	-1.008	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.862	-0.907	20.397	13.083	13.083	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.004	-0.016	21.120	-0.630	-0.630	0.000	0.000	0.000	0.000
59	A	62	GLY	0	-0.097	-0.066	21.909	-0.549	-0.549	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.007	0.028	19.420	-0.019	-0.019	0.000	0.000	0.000	0.000
61	A	64	ASN	0	0.017	0.001	17.156	1.591	1.591	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.048	0.001	11.753	0.517	0.517	0.000	0.000	0.000	0.000
63	A	66	GLN	0	0.006	0.019	12.634	2.771	2.771	0.000	0.000	0.000	0.000
64	A	67	TRP	0	0.044	0.046	13.529	1.450	1.450	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.003	0.004	14.152	0.416	0.416	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.034	-0.036	8.535	0.584	0.584	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.028	-0.016	10.311	0.696	0.696	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.037	-0.017	12.290	-0.739	-0.739	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.980	-0.993	14.035	20.630	20.630	0.000	0.000	0.000	0.000
70	A	73	GLY	0	-0.051	-0.030	17.204	0.156	0.156	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.931	-0.981	20.423	12.014	12.014	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.004	0.013	20.526	0.341	0.341	0.000	0.000	0.000	0.000
73	A	76	PHE	0	-0.011	-0.029	21.536	0.347	0.347	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.018	0.014	24.308	-0.121	-0.121	0.000	0.000	0.000	0.000
75	A	78	ASN	0	0.085	0.028	26.623	-0.182	-0.182	0.000	0.000	0.000	0.000
76	A	79	ASN	0	0.010	0.000	28.578	-0.493	-0.493	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.837	0.926	23.586	-12.390	-12.390	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.848	-0.922	27.122	11.045	11.045	0.000	0.000	0.000	0.000
79	A	82	SER	0	0.033	0.052	26.590	-0.414	-0.414	0.000	0.000	0.000	0.000
80	A	83	SER	0	-0.099	-0.079	27.637	-0.008	-0.008	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.799	-0.893	29.990	9.418	9.418	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.006	0.005	29.835	0.259	0.259	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.912	0.968	29.034	-10.145	-10.145	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.892	0.949	26.257	-11.730	-11.730	0.000	0.000	0.000	0.000
85	A	88	ILE	0	0.019	0.030	29.366	0.257	0.257	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.859	-0.929	28.203	10.923	10.923	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.035	0.010	31.500	-0.265	-0.265	0.000	0.000	0.000	0.000
88	A	91	PHE	0	0.010	-0.006	32.415	0.123	0.123	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.021	0.001	37.474	-0.235	-0.235	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.038	-0.013	41.025	0.126	0.126	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.050	-0.036	43.299	-0.190	-0.190	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.943	-0.972	46.126	6.645	6.645	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.946	-0.970	46.417	6.520	6.520	0.000	0.000	0.000	0.000
94	A	97	ILE	0	0.013	0.017	42.245	0.167	0.167	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.002	-0.007	37.099	-0.060	-0.060	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.925	0.958	38.042	-7.364	-7.364	0.000	0.000	0.000	0.000
97	A	100	SER	0	0.050	0.023	32.706	-0.034	-0.034	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.874	-0.921	34.980	8.173	8.173	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.895	0.936	33.638	-8.045	-8.045	0.000	0.000	0.000	0.000
100	A	103	GLN	0	0.014	-0.004	27.892	-0.119	-0.119	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.043	-0.019	32.924	-0.231	-0.231	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.047	-0.030	33.165	0.367	0.367	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.026	-0.015	33.757	-0.322	-0.322	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.876	-0.936	33.955	9.202	9.202	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.049	0.021	32.308	-0.124	-0.124	0.000	0.000	0.000	0.000
106	A	109	GLN	0	-0.016	-0.014	34.325	-0.291	-0.291	0.000	0.000	0.000	0.000
107	A	110	PHE	0	-0.101	-0.052	37.486	-0.282	-0.282	0.000	0.000	0.000	0.000
108	A	111	PHE	0	-0.043	-0.029	34.962	-0.212	-0.212	0.000	0.000	0.000	0.000
109	A	112	THR	0	0.002	0.018	37.055	0.019	0.019	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.886	0.942	36.023	-7.914	-7.914	0.000	0.000	0.000	0.000
111	A	114	PRO	0	0.149	0.048	30.716	-0.094	-0.094	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.145	-0.051	32.071	-0.133	-0.133	0.000	0.000	0.000	0.000
113	A	116	THR	0	0.055	0.022	26.868	0.017	0.017	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.822	-0.906	27.705	11.456	11.456	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.007	-0.009	29.600	-0.387	-0.387	0.000	0.000	0.000	0.000
116	A	119	MET	0	-0.076	-0.021	31.753	0.178	0.178	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.014	0.004	34.471	-0.244	-0.244	0.000	0.000	0.000	0.000
118	A	121	ILE	0	0.005	-0.013	37.036	0.029	0.029	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.916	0.970	39.762	-8.051	-8.051	0.000	0.000	0.000	0.000
120	A	123	SER	0	0.056	0.005	42.625	0.028	0.028	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.957	-0.976	45.696	6.359	6.359	0.000	0.000	0.000	0.000
122	A	125	GLY	0	-0.009	0.002	48.164	-0.090	-0.090	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.920	0.975	46.782	-6.447	-6.447	0.000	0.000	0.000	0.000
124	A	127	ILE	0	-0.021	-0.017	40.210	0.107	0.107	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.009	0.001	42.059	-0.087	-0.087	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.014	-0.005	36.819	0.186	0.186	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.022	-0.015	36.796	-0.175	-0.175	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.819	-0.906	33.552	9.697	9.697	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.902	0.924	29.766	-10.778	-10.778	0.000	0.000	0.000	0.000
130	A	133	GLN	0	-0.002	0.006	29.335	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.048	0.006	32.721	-0.098	-0.098	0.000	0.000	0.000	0.000
132	A	135	SER	0	0.009	0.006	36.146	-0.059	-0.059	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.011	-0.008	37.671	-0.160	-0.160	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.100	-0.064	40.875	-0.103	-0.103	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.780	-0.882	43.812	6.614	6.614	0.000	0.000	0.000	0.000
136	A	139	GLY	0	-0.003	0.005	45.486	0.125	0.125	0.000	0.000	0.000	0.000
137	A	140	LEU	0	0.053	0.034	45.315	-0.054	-0.054	0.000	0.000	0.000	0.000
138	A	141	TRP	0	-0.062	-0.033	38.623	0.271	0.271	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.011	0.026	38.289	-0.182	-0.182	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.031	-0.031	41.002	0.159	0.159	0.000	0.000	0.000	0.000
141	A	144	ASP	-1	-0.864	-0.925	40.766	7.714	7.714	0.000	0.000	0.000	0.000
142	A	145	ILE	0	-0.005	-0.020	42.929	-0.043	-0.043	0.000	0.000	0.000	0.000
143	A	146	LYS	1	0.916	0.939	45.433	-6.462	-6.462	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.033	0.019	43.015	-0.084	-0.084	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.011	0.024	43.736	0.090	0.090	0.000	0.000	0.000	0.000
146	A	149	ILE	0	0.003	-0.006	39.834	0.047	0.047	0.000	0.000	0.000	0.000
147	A	150	SER	0	-0.020	-0.014	44.054	-0.204	-0.204	0.000	0.000	0.000	0.000
148	A	151	ILE	0	0.011	0.005	43.574	0.173	0.173	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.892	0.942	46.041	-6.617	-6.617	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.880	-0.939	47.099	6.721	6.721	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.047	-0.024	44.322	-0.087	-0.087	0.000	0.000	0.000	0.000
152	A	155	THR	0	-0.007	0.004	48.379	-0.016	-0.016	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.919	0.953	43.609	-7.179	-7.179	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.008	0.008	48.943	-0.130	-0.130	0.000	0.000	0.000	0.000
155	A	158	PRO	0	-0.002	-0.016	50.482	0.124	0.124	0.000	0.000	0.000	0.000
156	A	159	GLY	0	-0.016	-0.014	51.093	-0.043	-0.043	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.909	0.960	45.481	-6.569	-6.569	0.000	0.000	0.000	0.000
158	A	161	LYS	1	1.006	1.009	47.855	-5.881	-5.881	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.014	0.006	45.088	0.088	0.088	0.000	0.000	0.000	0.000
160	A	163	HIS	0	-0.020	-0.006	49.623	-0.106	-0.106	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.007	-0.004	49.073	0.124	0.124	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.048	0.011	51.297	-0.146	-0.146	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.032	0.008	51.471	0.145	0.145	0.000	0.000	0.000	0.000
164	A	167	GLY	0	-0.001	0.012	53.110	0.015	0.015	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.925	0.946	53.966	-5.625	-5.625	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.014	0.017	56.995	-0.106	-0.106	0.000	0.000	0.000	0.000
167	A	170	PRO	0	-0.020	0.000	55.274	0.101	0.101	0.000	0.000	0.000	0.000
168	A	171	PHE	0	-0.033	-0.023	49.727	-0.096	-0.096	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.873	-0.939	52.987	5.789	5.789	0.000	0.000	0.000	0.000
170	A	173	CYS	0	-0.093	-0.032	48.228	-0.064	-0.064	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.038	0.012	48.600	-0.018	-0.018	0.000	0.000	0.000	0.000
172	A	175	ILE	0	-0.075	-0.055	42.550	0.056	0.056	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.931	-0.969	43.188	7.092	7.092	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.833	-0.893	44.257	6.609	6.609	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.074	-0.042	44.364	-0.063	-0.063	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.979	0.999	34.625	-8.847	-8.847	0.000	0.000	0.000	0.000
177	A	180	THR	0	-0.021	-0.015	38.719	-0.112	-0.112	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.046	-0.036	36.606	0.224	0.224	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.080	0.034	35.946	0.312	0.312	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.920	0.980	37.628	-8.116	-8.116	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.019	-0.007	39.137	0.183	0.183	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.068	-0.042	37.689	-0.168	-0.168	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.034	0.016	40.912	-0.076	-0.076	0.000	0.000	0.000	0.000
184	A	187	VAL	0	-0.033	-0.015	42.246	0.086	0.086	0.000	0.000	0.000	0.000
185	A	188	TYR	0	0.018	0.019	43.461	-0.070	-0.070	0.000	0.000	0.000	0.000
186	A	189	SER	0	-0.007	-0.021	45.174	-0.009	-0.009	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.930	-0.952	47.736	6.642	6.642	0.000	0.000	0.000	0.000
188	A	191	VAL	0	-0.053	-0.023	49.758	-0.074	-0.074	0.000	0.000	0.000	0.000
189	A	192	ASN	0	0.006	0.006	53.419	-0.097	-0.097	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:ASP)