FMO DATABASE

FMODB ID: GQKG1

Calculation Name: 2FJR-A-Xray311

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: 2021-09-06

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200116

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	189
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1864254.579073
FMO2-HF: Nuclear repulsion	1791845.944672
FMO2-HF: Total energy	-72408.634401
FMO2-MP2: Total energy	-72621.728763

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.
32.522	35.45	0.032	-1.279	-1.681	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 : -0.944 / q_NPA : -0.990

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	-0.036	-0.048	3.436	-10.302	-7.709	0.032	-1.253	-1.371	0.005
4	A	7	GLY	0	-0.004	0.021	5.066	-1.007	-0.863	0.000	-0.011	-0.133	0.000
5	A	8	TRP	0	0.012	0.000	5.685	-0.581	-0.581	0.000	0.000	0.000	0.000
6	A	9	SER	0	0.052	0.048	7.437	1.490	1.490	0.000	0.000	0.000	0.000
7	A	10	ASN	0	0.008	-0.033	8.754	-0.218	-0.218	0.000	0.000	0.000	0.000
8	A	11	VAL	0	-0.022	-0.007	10.037	-1.486	-1.486	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.866	-0.945	12.976	18.585	18.585	0.000	0.000	0.000	0.000
10	A	13	VAL	0	-0.061	-0.017	9.411	-0.531	-0.531	0.000	0.000	0.000	0.000
11	A	14	LEU	0	-0.057	-0.029	12.833	-1.053	-1.053	0.000	0.000	0.000	0.000
12	A	15	ASP	-1	-0.820	-0.893	15.112	14.923	14.923	0.000	0.000	0.000	0.000
13	A	16	ARG	1	0.897	0.968	12.498	-21.975	-21.975	0.000	0.000	0.000	0.000
14	A	17	ILE	0	-0.011	-0.005	13.840	-0.514	-0.514	0.000	0.000	0.000	0.000
15	A	18	CYS	0	-0.076	-0.041	17.872	-0.973	-0.973	0.000	0.000	0.000	0.000
16	A	19	GLU	-1	-0.940	-0.965	20.576	13.451	13.451	0.000	0.000	0.000	0.000
17	A	20	ALA	0	-0.036	-0.027	20.281	-0.548	-0.548	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.081	-0.064	19.849	-0.060	-0.060	0.000	0.000	0.000	0.000
19	A	22	GLY	0	0.026	0.029	24.082	-0.596	-0.596	0.000	0.000	0.000	0.000
20	A	23	PHE	0	-0.097	-0.045	22.648	-0.458	-0.458	0.000	0.000	0.000	0.000
21	A	24	SER	0	0.016	0.003	24.907	0.285	0.285	0.000	0.000	0.000	0.000
22	A	25	GLN	0	-0.046	-0.038	25.886	0.008	0.008	0.000	0.000	0.000	0.000
23	A	26	LYS	1	1.004	0.995	19.742	-14.148	-14.148	0.000	0.000	0.000	0.000
24	A	27	ILE	0	-0.009	-0.006	22.907	0.355	0.355	0.000	0.000	0.000	0.000
25	A	28	GLN	0	0.074	0.034	25.446	0.042	0.042	0.000	0.000	0.000	0.000
26	A	29	LEU	0	0.061	0.048	17.609	0.037	0.037	0.000	0.000	0.000	0.000
27	A	30	ALA	0	-0.078	-0.049	21.679	0.294	0.294	0.000	0.000	0.000	0.000
28	A	31	ASN	0	-0.029	-0.024	22.626	0.122	0.122	0.000	0.000	0.000	0.000
29	A	32	HIS	0	-0.030	-0.005	22.171	-0.523	-0.523	0.000	0.000	0.000	0.000
30	A	33	PHE	0	-0.049	-0.031	18.802	0.218	0.218	0.000	0.000	0.000	0.000
31	A	34	ASP	-1	-0.955	-0.962	22.258	11.955	11.955	0.000	0.000	0.000	0.000
32	A	35	ILE	0	-0.054	-0.009	18.940	0.384	0.384	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.024	0.005	23.071	-0.426	-0.426	0.000	0.000	0.000	0.000
34	A	37	SER	0	0.069	0.011	22.686	0.751	0.751	0.000	0.000	0.000	0.000
35	A	38	SER	0	-0.002	-0.009	22.306	0.594	0.594	0.000	0.000	0.000	0.000
36	A	39	SER	0	0.030	0.011	19.726	0.361	0.361	0.000	0.000	0.000	0.000
37	A	40	LEU	0	0.029	0.023	17.310	1.108	1.108	0.000	0.000	0.000	0.000
38	A	41	SER	0	-0.010	-0.011	17.563	0.666	0.666	0.000	0.000	0.000	0.000
39	A	42	ASN	0	-0.014	-0.010	15.004	0.559	0.559	0.000	0.000	0.000	0.000
40	A	43	ARG	1	0.757	0.873	13.669	-18.953	-18.953	0.000	0.000	0.000	0.000
41	A	44	TYR	0	-0.004	-0.041	12.824	1.453	1.453	0.000	0.000	0.000	0.000
42	A	45	THR	0	-0.046	0.000	14.098	0.266	0.266	0.000	0.000	0.000	0.000
43	A	46	ARG	1	0.824	0.923	10.140	-25.260	-25.260	0.000	0.000	0.000	0.000
44	A	47	GLY	0	0.066	0.025	7.737	0.208	0.208	0.000	0.000	0.000	0.000
45	A	48	ALA	0	-0.027	-0.011	5.913	2.894	2.894	0.000	0.000	0.000	0.000
46	A	49	ILE	0	0.106	0.064	5.096	-4.886	-4.886	0.000	0.000	0.000	0.000
47	A	50	SER	0	-0.039	-0.017	7.293	-0.075	-0.075	0.000	0.000	0.000	0.000
48	A	51	TYR	0	0.068	0.018	4.403	-0.646	-0.455	0.000	-0.015	-0.177	0.000
49	A	52	ASP	-1	-0.793	-0.863	9.914	20.841	20.841	0.000	0.000	0.000	0.000
50	A	53	PHE	0	0.040	-0.004	13.195	-1.209	-1.209	0.000	0.000	0.000	0.000
51	A	54	ALA	0	0.051	0.031	11.735	-1.109	-1.109	0.000	0.000	0.000	0.000
52	A	55	ALA	0	-0.014	-0.005	12.887	-1.070	-1.070	0.000	0.000	0.000	0.000
53	A	56	HIS	0	-0.011	-0.019	14.466	-1.724	-1.724	0.000	0.000	0.000	0.000
54	A	57	CYS	0	0.028	0.051	17.009	-0.965	-0.965	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.000	0.012	16.091	-0.930	-0.930	0.000	0.000	0.000	0.000
56	A	59	LEU	0	-0.085	-0.050	17.307	-1.035	-1.035	0.000	0.000	0.000	0.000
57	A	60	GLU	-1	-0.863	-0.907	20.397	13.060	13.060	0.000	0.000	0.000	0.000
58	A	61	THR	0	-0.002	-0.016	21.120	-0.639	-0.639	0.000	0.000	0.000	0.000
59	A	62	GLY	0	-0.097	-0.066	21.909	-0.544	-0.544	0.000	0.000	0.000	0.000
60	A	63	ALA	0	0.006	0.028	19.421	0.000	0.000	0.000	0.000	0.000	0.000
61	A	64	ASN	0	0.016	0.000	17.156	1.625	1.625	0.000	0.000	0.000	0.000
62	A	65	LEU	0	0.045	-0.001	11.753	0.578	0.578	0.000	0.000	0.000	0.000
63	A	66	GLN	0	0.011	0.021	12.634	2.809	2.809	0.000	0.000	0.000	0.000
64	A	67	TRP	0	0.045	0.047	13.529	1.433	1.433	0.000	0.000	0.000	0.000
65	A	68	LEU	0	-0.005	0.003	14.152	0.445	0.445	0.000	0.000	0.000	0.000
66	A	69	LEU	0	-0.036	-0.036	8.535	0.680	0.680	0.000	0.000	0.000	0.000
67	A	70	THR	0	-0.031	-0.018	10.311	0.684	0.684	0.000	0.000	0.000	0.000
68	A	71	GLY	0	-0.035	-0.017	12.290	-0.820	-0.820	0.000	0.000	0.000	0.000
69	A	72	GLU	-1	-0.980	-0.992	14.035	20.595	20.595	0.000	0.000	0.000	0.000
70	A	73	GLY	0	-0.050	-0.029	17.204	0.124	0.124	0.000	0.000	0.000	0.000
71	A	74	GLU	-1	-0.931	-0.981	20.423	12.000	12.000	0.000	0.000	0.000	0.000
72	A	75	ALA	0	-0.003	0.014	20.526	0.348	0.348	0.000	0.000	0.000	0.000
73	A	76	PHE	0	-0.014	-0.030	21.536	0.336	0.336	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.017	0.014	24.308	-0.138	-0.138	0.000	0.000	0.000	0.000
75	A	78	ASN	0	0.084	0.027	26.623	-0.200	-0.200	0.000	0.000	0.000	0.000
76	A	79	ASN	0	0.013	0.001	28.578	-0.495	-0.495	0.000	0.000	0.000	0.000
77	A	80	ARG	1	0.836	0.926	23.586	-12.379	-12.379	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.848	-0.921	27.122	11.051	11.051	0.000	0.000	0.000	0.000
79	A	82	SER	0	0.034	0.052	26.589	-0.414	-0.414	0.000	0.000	0.000	0.000
80	A	83	SER	0	-0.103	-0.080	27.637	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	84	ASP	-1	-0.795	-0.892	29.990	9.414	9.414	0.000	0.000	0.000	0.000
82	A	85	ALA	0	-0.006	0.005	29.835	0.264	0.264	0.000	0.000	0.000	0.000
83	A	86	LYS	1	0.909	0.967	29.034	-10.142	-10.142	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.891	0.950	26.257	-11.726	-11.726	0.000	0.000	0.000	0.000
85	A	88	ILE	0	0.023	0.031	29.366	0.262	0.262	0.000	0.000	0.000	0.000
86	A	89	GLU	-1	-0.862	-0.931	28.203	10.924	10.924	0.000	0.000	0.000	0.000
87	A	90	GLY	0	0.034	0.011	31.500	-0.277	-0.277	0.000	0.000	0.000	0.000
88	A	91	PHE	0	0.008	-0.008	32.415	0.122	0.122	0.000	0.000	0.000	0.000
89	A	92	THR	0	-0.020	0.002	37.474	-0.243	-0.243	0.000	0.000	0.000	0.000
90	A	93	LEU	0	-0.037	-0.013	41.025	0.124	0.124	0.000	0.000	0.000	0.000
91	A	94	SER	0	-0.045	-0.034	43.299	-0.198	-0.198	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.942	-0.972	46.126	6.641	6.641	0.000	0.000	0.000	0.000
93	A	96	GLU	-1	-0.949	-0.971	46.417	6.524	6.524	0.000	0.000	0.000	0.000
94	A	97	ILE	0	0.010	0.015	42.245	0.175	0.175	0.000	0.000	0.000	0.000
95	A	98	LEU	0	-0.002	-0.007	37.099	-0.053	-0.053	0.000	0.000	0.000	0.000
96	A	99	LYS	1	0.924	0.956	38.042	-7.356	-7.356	0.000	0.000	0.000	0.000
97	A	100	SER	0	0.050	0.023	32.706	-0.025	-0.025	0.000	0.000	0.000	0.000
98	A	101	ASP	-1	-0.873	-0.920	34.980	8.172	8.172	0.000	0.000	0.000	0.000
99	A	102	LYS	1	0.894	0.935	33.638	-8.034	-8.034	0.000	0.000	0.000	0.000
100	A	103	GLN	0	0.009	-0.006	27.893	-0.112	-0.112	0.000	0.000	0.000	0.000
101	A	104	LEU	0	-0.037	-0.016	32.924	-0.232	-0.232	0.000	0.000	0.000	0.000
102	A	105	SER	0	-0.050	-0.031	33.165	0.374	0.374	0.000	0.000	0.000	0.000
103	A	106	VAL	0	-0.022	-0.013	33.757	-0.326	-0.326	0.000	0.000	0.000	0.000
104	A	107	ASP	-1	-0.877	-0.937	33.955	9.207	9.207	0.000	0.000	0.000	0.000
105	A	108	ALA	0	0.047	0.021	32.308	-0.120	-0.120	0.000	0.000	0.000	0.000
106	A	109	GLN	0	-0.016	-0.014	34.325	-0.300	-0.300	0.000	0.000	0.000	0.000
107	A	110	PHE	0	-0.098	-0.050	37.486	-0.282	-0.282	0.000	0.000	0.000	0.000
108	A	111	PHE	0	-0.041	-0.028	34.961	-0.209	-0.209	0.000	0.000	0.000	0.000
109	A	112	THR	0	0.001	0.016	37.055	0.018	0.018	0.000	0.000	0.000	0.000
110	A	113	LYS	1	0.884	0.941	36.023	-7.905	-7.905	0.000	0.000	0.000	0.000
111	A	114	PRO	0	0.148	0.045	30.716	-0.082	-0.082	0.000	0.000	0.000	0.000
112	A	115	LEU	0	-0.145	-0.049	32.072	-0.128	-0.128	0.000	0.000	0.000	0.000
113	A	116	THR	0	0.056	0.022	26.868	0.035	0.035	0.000	0.000	0.000	0.000
114	A	117	ASP	-1	-0.827	-0.909	27.705	11.459	11.459	0.000	0.000	0.000	0.000
115	A	118	GLY	0	0.010	-0.008	29.600	-0.400	-0.400	0.000	0.000	0.000	0.000
116	A	119	MET	0	-0.078	-0.022	31.753	0.177	0.177	0.000	0.000	0.000	0.000
117	A	120	ALA	0	-0.012	0.005	34.471	-0.251	-0.251	0.000	0.000	0.000	0.000
118	A	121	ILE	0	0.000	-0.015	37.036	0.027	0.027	0.000	0.000	0.000	0.000
119	A	122	ARG	1	0.920	0.973	39.762	-8.054	-8.054	0.000	0.000	0.000	0.000
120	A	123	SER	0	0.053	0.002	42.625	0.025	0.025	0.000	0.000	0.000	0.000
121	A	124	GLU	-1	-0.962	-0.978	45.696	6.355	6.355	0.000	0.000	0.000	0.000
122	A	125	GLY	0	0.001	0.008	48.162	-0.089	-0.089	0.000	0.000	0.000	0.000
123	A	126	LYS	1	0.929	0.981	46.782	-6.439	-6.439	0.000	0.000	0.000	0.000
124	A	127	ILE	0	-0.022	-0.019	40.210	0.122	0.122	0.000	0.000	0.000	0.000
125	A	128	TYR	0	0.009	0.000	42.060	-0.080	-0.080	0.000	0.000	0.000	0.000
126	A	129	PHE	0	0.012	-0.005	36.819	0.205	0.205	0.000	0.000	0.000	0.000
127	A	130	VAL	0	-0.024	-0.015	36.796	-0.171	-0.171	0.000	0.000	0.000	0.000
128	A	131	ASP	-1	-0.820	-0.908	33.552	9.710	9.710	0.000	0.000	0.000	0.000
129	A	132	LYS	1	0.906	0.926	29.766	-10.775	-10.775	0.000	0.000	0.000	0.000
130	A	133	GLN	0	-0.008	0.004	29.335	-0.037	-0.037	0.000	0.000	0.000	0.000
131	A	134	ALA	0	-0.045	0.007	32.721	-0.108	-0.108	0.000	0.000	0.000	0.000
132	A	135	SER	0	0.006	0.005	36.146	-0.065	-0.065	0.000	0.000	0.000	0.000
133	A	136	LEU	0	0.009	-0.008	37.671	-0.169	-0.169	0.000	0.000	0.000	0.000
134	A	137	SER	0	-0.100	-0.064	40.875	-0.110	-0.110	0.000	0.000	0.000	0.000
135	A	138	ASP	-1	-0.782	-0.882	43.812	6.609	6.609	0.000	0.000	0.000	0.000
136	A	139	GLY	0	-0.001	0.006	45.486	0.126	0.126	0.000	0.000	0.000	0.000
137	A	140	LEU	0	0.054	0.035	45.315	-0.053	-0.053	0.000	0.000	0.000	0.000
138	A	141	TRP	0	-0.058	-0.033	38.623	0.278	0.278	0.000	0.000	0.000	0.000
139	A	142	LEU	0	0.008	0.026	38.290	-0.180	-0.180	0.000	0.000	0.000	0.000
140	A	143	VAL	0	-0.026	-0.030	41.002	0.160	0.160	0.000	0.000	0.000	0.000
141	A	144	ASP	-1	-0.865	-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	-0.048	-0.048	0.000	0.000	0.000	0.000
143	A	146	LYS	1	0.913	0.938	45.433	-6.463	-6.463	0.000	0.000	0.000	0.000
144	A	147	GLY	0	0.031	0.019	43.015	-0.081	-0.081	0.000	0.000	0.000	0.000
145	A	148	ALA	0	-0.010	0.025	43.736	0.088	0.088	0.000	0.000	0.000	0.000
146	A	149	ILE	0	0.001	-0.007	39.834	0.050	0.050	0.000	0.000	0.000	0.000
147	A	150	SER	0	-0.021	-0.014	44.054	-0.209	-0.209	0.000	0.000	0.000	0.000
148	A	151	ILE	0	0.018	0.009	43.574	0.175	0.175	0.000	0.000	0.000	0.000
149	A	152	ARG	1	0.889	0.941	46.041	-6.623	-6.623	0.000	0.000	0.000	0.000
150	A	153	GLU	-1	-0.878	-0.938	47.099	6.720	6.720	0.000	0.000	0.000	0.000
151	A	154	LEU	0	-0.046	-0.023	44.323	-0.088	-0.088	0.000	0.000	0.000	0.000
152	A	155	THR	0	-0.005	0.003	48.379	-0.019	-0.019	0.000	0.000	0.000	0.000
153	A	156	LYS	1	0.915	0.951	43.610	-7.179	-7.179	0.000	0.000	0.000	0.000
154	A	157	LEU	0	-0.009	0.008	48.943	-0.136	-0.136	0.000	0.000	0.000	0.000
155	A	158	PRO	0	-0.003	-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	-0.041	-0.041	0.000	0.000	0.000	0.000
157	A	160	ARG	1	0.908	0.959	45.481	-6.565	-6.565	0.000	0.000	0.000	0.000
158	A	161	LYS	1	1.007	1.010	47.855	-5.882	-5.882	0.000	0.000	0.000	0.000
159	A	162	LEU	0	0.014	0.005	45.088	0.088	0.088	0.000	0.000	0.000	0.000
160	A	163	HIS	0	-0.021	-0.007	49.623	-0.111	-0.111	0.000	0.000	0.000	0.000
161	A	164	VAL	0	-0.004	-0.002	49.073	0.126	0.126	0.000	0.000	0.000	0.000
162	A	165	ALA	0	0.047	0.009	51.297	-0.150	-0.150	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.035	0.010	51.471	0.146	0.146	0.000	0.000	0.000	0.000
164	A	167	GLY	0	0.000	0.013	53.110	0.013	0.013	0.000	0.000	0.000	0.000
165	A	168	LYS	1	0.924	0.946	53.966	-5.630	-5.630	0.000	0.000	0.000	0.000
166	A	169	VAL	0	0.013	0.016	56.995	-0.108	-0.108	0.000	0.000	0.000	0.000
167	A	170	PRO	0	-0.019	0.001	55.274	0.104	0.104	0.000	0.000	0.000	0.000
168	A	171	PHE	0	-0.033	-0.023	49.727	-0.097	-0.097	0.000	0.000	0.000	0.000
169	A	172	GLU	-1	-0.876	-0.940	52.987	5.791	5.791	0.000	0.000	0.000	0.000
170	A	173	CYS	0	-0.093	-0.033	48.228	-0.062	-0.062	0.000	0.000	0.000	0.000
171	A	174	GLY	0	0.039	0.011	48.600	-0.013	-0.013	0.000	0.000	0.000	0.000
172	A	175	ILE	0	-0.077	-0.055	42.550	0.062	0.062	0.000	0.000	0.000	0.000
173	A	176	ASP	-1	-0.930	-0.968	43.188	7.096	7.096	0.000	0.000	0.000	0.000
174	A	177	ASP	-1	-0.834	-0.893	44.257	6.607	6.607	0.000	0.000	0.000	0.000
175	A	178	ILE	0	-0.072	-0.042	44.364	-0.061	-0.061	0.000	0.000	0.000	0.000
176	A	179	LYS	1	0.979	0.998	34.625	-8.841	-8.841	0.000	0.000	0.000	0.000
177	A	180	THR	0	-0.023	-0.015	38.717	-0.111	-0.111	0.000	0.000	0.000	0.000
178	A	181	LEU	0	-0.050	-0.038	36.606	0.233	0.233	0.000	0.000	0.000	0.000
179	A	182	GLY	0	0.083	0.034	35.946	0.315	0.315	0.000	0.000	0.000	0.000
180	A	183	ARG	1	0.919	0.979	37.628	-8.121	-8.121	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.017	-0.007	39.137	0.184	0.184	0.000	0.000	0.000	0.000
182	A	185	VAL	0	-0.071	-0.043	37.689	-0.168	-0.168	0.000	0.000	0.000	0.000
183	A	186	GLY	0	0.034	0.015	40.912	-0.079	-0.079	0.000	0.000	0.000	0.000
184	A	187	VAL	0	-0.036	-0.017	42.246	0.087	0.087	0.000	0.000	0.000	0.000
185	A	188	TYR	0	0.013	0.016	43.461	-0.062	-0.062	0.000	0.000	0.000	0.000
186	A	189	SER	0	-0.012	-0.025	45.174	-0.008	-0.008	0.000	0.000	0.000	0.000
187	A	190	GLU	-1	-0.943	-0.961	47.736	6.655	6.655	0.000	0.000	0.000	0.000
188	A	191	VAL	0	-0.089	-0.042	49.758	-0.063	-0.063	0.000	0.000	0.000	0.000
189	A	192	ASN	-1	-0.924	-0.954	53.419	5.673	5.673	0.000	0.000	0.000	0.000

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