FMO DATABASE

FMODB ID: J2MJ9

Calculation Name: 2D8N-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2D8N

Chain ID: A

ChEMBL ID:

UniProt ID: P35243

Base Structure: X-ray

Registration Date: 2023-09-26

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	197
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2278055.613862
FMO2-HF: Nuclear repulsion	2197845.869815
FMO2-HF: Total energy	-80209.744048
FMO2-MP2: Total energy	-80443.800348

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:MET)

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

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.
-24.194	-26.599	18.38	-7.458	-8.517	0.03

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.058 / q_NPA : 0.037

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	ASN	0	-0.003	0.011	3.469	-2.234	-0.476	-0.002	-0.750	-1.006	0.000
4	A	4	SER	0	0.005	-0.019	2.336	-4.784	-3.900	2.862	-1.331	-2.416	-0.007
5	A	5	LYS	1	0.859	0.912	2.239	-16.236	-21.311	15.521	-5.367	-5.079	0.037
6	A	6	SER	0	0.058	0.037	5.728	-0.779	-0.751	-0.001	-0.010	-0.016	0.000
7	A	7	GLY	0	0.027	0.005	7.127	-0.526	-0.526	0.000	0.000	0.000	0.000
8	A	8	ALA	0	-0.043	-0.010	8.576	-0.149	-0.149	0.000	0.000	0.000	0.000
9	A	9	LEU	0	0.056	0.039	9.975	-0.143	-0.143	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.001	-0.020	13.718	-0.052	-0.052	0.000	0.000	0.000	0.000
11	A	11	LYS	1	0.952	0.958	11.535	-0.835	-0.835	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.866	-0.903	17.380	0.267	0.267	0.000	0.000	0.000	0.000
13	A	13	ILE	0	0.019	0.009	17.541	-0.014	-0.014	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.051	-0.027	16.167	-0.010	-0.010	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.944	-0.967	19.706	0.192	0.192	0.000	0.000	0.000	0.000
16	A	16	GLU	-1	-0.835	-0.926	22.753	0.257	0.257	0.000	0.000	0.000	0.000
17	A	17	LEU	0	-0.038	-0.035	20.611	-0.018	-0.018	0.000	0.000	0.000	0.000
18	A	18	GLN	0	-0.017	-0.005	21.810	0.001	0.001	0.000	0.000	0.000	0.000
19	A	19	LEU	0	-0.033	0.000	25.114	-0.027	-0.027	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.116	-0.058	27.805	-0.027	-0.027	0.000	0.000	0.000	0.000
21	A	21	THR	0	-0.025	-0.007	26.092	0.002	0.002	0.000	0.000	0.000	0.000
22	A	22	LYS	1	0.908	0.943	28.720	-0.188	-0.188	0.000	0.000	0.000	0.000
23	A	23	PHE	0	0.012	0.018	23.679	-0.005	-0.005	0.000	0.000	0.000	0.000
24	A	24	SER	0	-0.016	-0.016	22.248	0.008	0.008	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.861	-0.949	16.714	0.486	0.486	0.000	0.000	0.000	0.000
26	A	26	GLU	-1	-0.965	-0.986	16.330	0.445	0.445	0.000	0.000	0.000	0.000
27	A	27	GLU	-1	-0.861	-0.923	17.751	0.359	0.359	0.000	0.000	0.000	0.000
28	A	28	LEU	0	0.006	0.013	19.274	0.046	0.046	0.000	0.000	0.000	0.000
29	A	29	CYS	0	-0.029	-0.006	14.014	0.098	0.098	0.000	0.000	0.000	0.000
30	A	30	SER	0	-0.018	-0.011	14.996	0.148	0.148	0.000	0.000	0.000	0.000
31	A	31	TRP	0	0.036	0.016	16.541	0.029	0.029	0.000	0.000	0.000	0.000
32	A	32	TYR	0	-0.023	-0.014	12.167	-0.044	-0.044	0.000	0.000	0.000	0.000
33	A	33	GLN	0	-0.037	-0.025	9.377	0.116	0.116	0.000	0.000	0.000	0.000
34	A	34	SER	0	0.023	0.001	13.835	0.025	0.025	0.000	0.000	0.000	0.000
35	A	35	PHE	0	0.048	0.026	16.565	-0.034	-0.034	0.000	0.000	0.000	0.000
36	A	36	LEU	0	-0.033	-0.019	11.587	0.025	0.025	0.000	0.000	0.000	0.000
37	A	37	LYS	1	0.769	0.897	10.604	-1.354	-1.354	0.000	0.000	0.000	0.000
38	A	38	ASP	-1	-0.883	-0.927	15.445	0.407	0.407	0.000	0.000	0.000	0.000
39	A	39	CYS	0	-0.096	-0.040	17.792	-0.076	-0.076	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.042	0.025	14.669	0.061	0.061	0.000	0.000	0.000	0.000
41	A	41	THR	0	-0.045	-0.020	14.501	0.092	0.092	0.000	0.000	0.000	0.000
42	A	42	GLY	0	-0.011	-0.018	16.675	0.032	0.032	0.000	0.000	0.000	0.000
43	A	43	ARG	1	0.898	0.950	17.199	-0.461	-0.461	0.000	0.000	0.000	0.000
44	A	44	ILE	0	-0.028	-0.001	21.003	0.000	0.000	0.000	0.000	0.000	0.000
45	A	45	THR	0	0.041	0.010	23.566	-0.029	-0.029	0.000	0.000	0.000	0.000
46	A	46	GLN	0	0.107	0.055	26.803	0.003	0.003	0.000	0.000	0.000	0.000
47	A	47	GLN	0	-0.027	-0.006	29.079	0.008	0.008	0.000	0.000	0.000	0.000
48	A	48	GLN	0	0.059	0.016	22.863	0.000	0.000	0.000	0.000	0.000	0.000
49	A	49	PHE	0	0.051	0.031	27.785	0.001	0.001	0.000	0.000	0.000	0.000
50	A	50	GLN	0	-0.008	-0.026	29.134	-0.017	-0.017	0.000	0.000	0.000	0.000
51	A	51	SER	0	-0.092	-0.050	29.667	-0.016	-0.016	0.000	0.000	0.000	0.000
52	A	52	ILE	0	-0.035	-0.001	26.166	-0.005	-0.005	0.000	0.000	0.000	0.000
53	A	53	TYR	0	0.046	0.013	30.244	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	54	ALA	0	-0.025	-0.018	33.694	-0.010	-0.010	0.000	0.000	0.000	0.000
55	A	55	LYS	1	0.875	0.946	27.766	-0.253	-0.253	0.000	0.000	0.000	0.000
56	A	56	PHE	0	-0.027	-0.024	28.940	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	PHE	0	0.001	0.013	34.906	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	58	PRO	0	-0.038	-0.010	38.500	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	59	ASP	-1	-0.884	-0.944	40.301	0.106	0.106	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.127	-0.064	42.090	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	61	ASP	-1	-0.883	-0.956	40.682	0.135	0.135	0.000	0.000	0.000	0.000
62	A	62	PRO	0	-0.012	0.006	37.082	-0.002	-0.002	0.000	0.000	0.000	0.000
63	A	63	LYS	1	0.952	0.982	34.694	-0.160	-0.160	0.000	0.000	0.000	0.000
64	A	64	ALA	0	0.030	0.015	37.439	0.005	0.005	0.000	0.000	0.000	0.000
65	A	65	TYR	0	0.088	0.036	37.203	0.006	0.006	0.000	0.000	0.000	0.000
66	A	66	ALA	0	0.001	-0.009	33.789	0.005	0.005	0.000	0.000	0.000	0.000
67	A	67	GLN	0	-0.032	-0.017	34.396	0.015	0.015	0.000	0.000	0.000	0.000
68	A	68	HIS	0	0.014	0.017	35.754	0.008	0.008	0.000	0.000	0.000	0.000
69	A	69	VAL	0	0.024	0.024	32.886	0.002	0.002	0.000	0.000	0.000	0.000
70	A	70	PHE	0	-0.061	0.025	27.785	0.006	0.006	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.852	0.893	32.201	-0.136	-0.136	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.065	-0.045	34.232	0.000	0.000	0.000	0.000	0.000	0.000
73	A	73	PHE	0	-0.011	-0.022	29.475	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	74	ASP	-1	-0.782	-0.868	29.717	0.239	0.239	0.000	0.000	0.000	0.000
75	A	75	SER	0	0.010	0.000	29.535	-0.018	-0.018	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.091	-0.034	26.799	-0.018	-0.018	0.000	0.000	0.000	0.000
77	A	77	LEU	0	0.000	-0.013	30.922	-0.009	-0.009	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.918	-0.933	26.618	0.254	0.254	0.000	0.000	0.000	0.000
79	A	79	GLY	0	-0.076	-0.049	29.737	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	THR	0	-0.124	-0.114	24.584	0.024	0.024	0.000	0.000	0.000	0.000
81	A	81	LEU	0	0.053	0.042	25.332	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	82	ASP	-1	-0.888	-0.949	20.259	0.463	0.463	0.000	0.000	0.000	0.000
83	A	83	PHE	0	0.023	-0.008	18.636	-0.007	-0.007	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.955	0.979	20.685	-0.352	-0.352	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.824	-0.914	22.582	0.285	0.285	0.000	0.000	0.000	0.000
86	A	86	TYR	0	-0.010	0.001	22.288	-0.017	-0.017	0.000	0.000	0.000	0.000
87	A	87	VAL	0	-0.007	-0.007	22.208	-0.023	-0.023	0.000	0.000	0.000	0.000
88	A	88	ILE	0	0.001	-0.003	25.348	-0.027	-0.027	0.000	0.000	0.000	0.000
89	A	89	ALA	0	0.016	0.012	28.208	-0.022	-0.022	0.000	0.000	0.000	0.000
90	A	90	LEU	0	-0.058	-0.033	26.447	-0.016	-0.016	0.000	0.000	0.000	0.000
91	A	91	HIS	0	-0.079	-0.054	27.291	-0.021	-0.021	0.000	0.000	0.000	0.000
92	A	92	MET	0	-0.052	0.000	31.500	-0.021	-0.021	0.000	0.000	0.000	0.000
93	A	93	THR	0	-0.009	0.030	33.408	-0.012	-0.012	0.000	0.000	0.000	0.000
94	A	94	THR	0	0.005	-0.016	34.627	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	95	ALA	0	0.038	0.023	35.792	0.004	0.004	0.000	0.000	0.000	0.000
96	A	96	GLY	0	-0.023	0.008	35.011	0.007	0.007	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.880	0.907	34.777	-0.135	-0.135	0.000	0.000	0.000	0.000
98	A	98	THR	0	0.053	0.054	37.296	0.000	0.000	0.000	0.000	0.000	0.000
99	A	99	ASN	0	-0.021	-0.018	40.656	-0.004	-0.004	0.000	0.000	0.000	0.000
100	A	100	GLN	0	-0.076	-0.054	36.607	-0.009	-0.009	0.000	0.000	0.000	0.000
101	A	101	LYS	1	0.966	0.998	33.477	-0.161	-0.161	0.000	0.000	0.000	0.000
102	A	102	LEU	0	0.028	0.016	37.422	0.002	0.002	0.000	0.000	0.000	0.000
103	A	103	GLU	-1	-0.898	-0.953	34.593	0.156	0.156	0.000	0.000	0.000	0.000
104	A	104	TRP	0	0.011	-0.006	34.807	-0.002	-0.002	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.031	0.010	36.894	-0.001	-0.001	0.000	0.000	0.000	0.000
106	A	106	PHE	0	0.007	0.001	40.305	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	107	SER	0	0.054	0.022	36.877	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.058	-0.014	37.843	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	TYR	0	-0.026	-0.031	39.418	-0.004	-0.004	0.000	0.000	0.000	0.000
110	A	110	ASP	-1	-0.789	-0.865	41.559	0.107	0.107	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.072	-0.047	41.284	0.006	0.006	0.000	0.000	0.000	0.000
112	A	112	ASP	-1	-0.942	-0.979	40.967	0.107	0.107	0.000	0.000	0.000	0.000
113	A	113	GLY	0	-0.023	0.007	40.111	0.002	0.002	0.000	0.000	0.000	0.000
114	A	114	ASN	0	-0.100	-0.049	40.986	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	115	GLY	0	0.015	-0.005	43.169	-0.005	-0.005	0.000	0.000	0.000	0.000
116	A	116	THR	0	-0.158	-0.084	44.075	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	117	ILE	0	0.025	0.025	44.611	0.002	0.002	0.000	0.000	0.000	0.000
118	A	118	SER	0	-0.018	-0.021	47.733	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.963	0.981	49.931	-0.067	-0.067	0.000	0.000	0.000	0.000
120	A	120	ASN	0	0.005	-0.010	50.888	0.000	0.000	0.000	0.000	0.000	0.000
121	A	121	GLU	-1	-0.752	-0.862	45.709	0.101	0.101	0.000	0.000	0.000	0.000
122	A	122	VAL	0	0.010	0.006	46.708	0.004	0.004	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.058	-0.033	48.118	0.002	0.002	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.876	-0.934	44.746	0.109	0.109	0.000	0.000	0.000	0.000
125	A	125	ILE	0	0.017	0.018	41.705	0.004	0.004	0.000	0.000	0.000	0.000
126	A	126	VAL	0	-0.030	-0.021	44.840	0.002	0.002	0.000	0.000	0.000	0.000
127	A	127	MET	0	-0.019	-0.018	47.410	0.000	0.000	0.000	0.000	0.000	0.000
128	A	128	ALA	0	-0.037	-0.013	42.067	0.001	0.001	0.000	0.000	0.000	0.000
129	A	129	ILE	0	0.007	-0.001	42.712	0.003	0.003	0.000	0.000	0.000	0.000
130	A	130	PHE	0	-0.033	-0.027	44.318	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	131	LYS	1	0.875	0.960	44.099	-0.113	-0.113	0.000	0.000	0.000	0.000
132	A	132	MET	0	0.022	0.026	39.671	0.005	0.005	0.000	0.000	0.000	0.000
133	A	133	ILE	0	-0.017	0.016	43.071	0.002	0.002	0.000	0.000	0.000	0.000
134	A	134	THR	0	0.018	0.011	45.876	-0.004	-0.004	0.000	0.000	0.000	0.000
135	A	135	PRO	0	0.009	-0.020	48.568	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	136	GLU	-1	-0.930	-0.977	51.554	0.070	0.070	0.000	0.000	0.000	0.000
137	A	137	ASP	-1	-0.816	-0.913	47.142	0.098	0.098	0.000	0.000	0.000	0.000
138	A	138	VAL	0	-0.018	-0.013	50.750	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	139	LYS	1	0.880	0.945	52.876	-0.071	-0.071	0.000	0.000	0.000	0.000
140	A	140	LEU	0	-0.021	-0.008	51.853	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	141	LEU	0	-0.020	-0.009	50.838	0.000	0.000	0.000	0.000	0.000	0.000
142	A	142	PRO	0	-0.064	-0.019	54.763	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	143	ASP	-1	-0.840	-0.937	57.572	0.061	0.061	0.000	0.000	0.000	0.000
144	A	144	ASP	-1	-0.856	-0.915	59.249	0.064	0.064	0.000	0.000	0.000	0.000
145	A	145	GLU	-1	-0.850	-0.919	54.270	0.076	0.076	0.000	0.000	0.000	0.000
146	A	146	ASN	0	0.019	0.029	54.114	0.003	0.003	0.000	0.000	0.000	0.000
147	A	147	THR	0	0.045	0.026	54.219	0.000	0.000	0.000	0.000	0.000	0.000
148	A	148	PRO	0	0.057	0.035	50.772	0.000	0.000	0.000	0.000	0.000	0.000
149	A	149	GLU	-1	-0.838	-0.936	52.602	0.077	0.077	0.000	0.000	0.000	0.000
150	A	150	LYS	1	0.782	0.891	55.728	-0.066	-0.066	0.000	0.000	0.000	0.000
151	A	151	ARG	1	0.935	0.975	48.904	-0.092	-0.092	0.000	0.000	0.000	0.000
152	A	152	ALA	0	0.044	0.025	52.003	0.000	0.000	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.915	-0.961	53.298	0.063	0.063	0.000	0.000	0.000	0.000
154	A	154	LYS	1	0.773	0.867	55.770	-0.069	-0.069	0.000	0.000	0.000	0.000
155	A	155	ILE	0	-0.009	-0.022	49.661	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	156	TRP	0	-0.011	-0.011	50.849	0.002	0.002	0.000	0.000	0.000	0.000
157	A	157	LYS	1	0.975	0.994	55.251	-0.059	-0.059	0.000	0.000	0.000	0.000
158	A	158	TYR	0	-0.114	-0.069	55.079	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	159	PHE	0	-0.027	-0.011	48.891	0.000	0.000	0.000	0.000	0.000	0.000
160	A	160	GLY	0	-0.034	-0.013	54.926	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	161	LYS	1	0.824	0.928	54.089	-0.069	-0.069	0.000	0.000	0.000	0.000
162	A	162	ASN	0	-0.020	-0.011	57.774	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	163	ASP	-1	-0.848	-0.944	57.790	0.064	0.064	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.969	-0.972	56.783	0.064	0.064	0.000	0.000	0.000	0.000
165	A	165	ASP	-1	-0.948	-0.958	56.321	0.060	0.060	0.000	0.000	0.000	0.000
166	A	166	LYS	1	0.919	0.951	50.966	-0.070	-0.070	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.047	-0.009	48.842	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	168	THR	0	0.031	0.007	48.270	0.004	0.004	0.000	0.000	0.000	0.000
169	A	169	GLU	-1	-0.830	-0.920	41.116	0.113	0.113	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.911	0.948	45.905	-0.069	-0.069	0.000	0.000	0.000	0.000
171	A	171	GLU	-1	-0.800	-0.910	48.069	0.070	0.070	0.000	0.000	0.000	0.000
172	A	172	PHE	0	0.033	0.027	43.246	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.007	-0.008	43.432	0.000	0.000	0.000	0.000	0.000	0.000
174	A	174	GLU	-1	-0.950	-0.984	46.873	0.067	0.067	0.000	0.000	0.000	0.000
175	A	175	GLY	0	0.013	0.018	50.455	-0.002	-0.002	0.000	0.000	0.000	0.000
176	A	176	THR	0	-0.053	-0.033	46.542	0.000	0.000	0.000	0.000	0.000	0.000
177	A	177	LEU	0	-0.033	-0.016	45.953	0.000	0.000	0.000	0.000	0.000	0.000
178	A	178	ALA	0	-0.049	-0.018	49.623	-0.003	-0.003	0.000	0.000	0.000	0.000
179	A	179	ASN	0	0.018	-0.001	52.805	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.997	0.990	48.959	-0.082	-0.082	0.000	0.000	0.000	0.000
181	A	181	GLU	-1	-0.838	-0.928	51.423	0.074	0.074	0.000	0.000	0.000	0.000
182	A	182	ILE	0	0.007	0.016	49.817	0.002	0.002	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.020	0.025	44.750	0.003	0.003	0.000	0.000	0.000	0.000
184	A	184	ARG	1	0.668	0.807	47.320	-0.075	-0.075	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.052	-0.012	48.377	0.003	0.003	0.000	0.000	0.000	0.000
186	A	186	ILE	0	0.061	0.026	44.655	0.002	0.002	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.005	0.019	42.843	0.009	0.009	0.000	0.000	0.000	0.000
188	A	188	PHE	0	-0.054	-0.056	44.365	-0.003	-0.003	0.000	0.000	0.000	0.000
189	A	189	GLU	-1	-0.831	-0.926	41.002	0.138	0.138	0.000	0.000	0.000	0.000
190	A	190	PRO	0	-0.104	-0.056	44.091	0.001	0.001	0.000	0.000	0.000	0.000
191	A	191	GLN	0	0.066	0.018	41.628	-0.010	-0.010	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.964	0.998	45.267	-0.090	-0.090	0.000	0.000	0.000	0.000
193	A	193	VAL	0	-0.067	-0.003	46.640	-0.005	-0.005	0.000	0.000	0.000	0.000
194	A	194	LYS	1	0.890	0.942	49.233	-0.084	-0.084	0.000	0.000	0.000	0.000
195	A	195	GLU	-1	-0.821	-0.889	48.704	0.089	0.089	0.000	0.000	0.000	0.000
196	A	196	LYS	1	0.873	0.925	51.498	-0.069	-0.069	0.000	0.000	0.000	0.000
197	A	197	MET	0	-0.013	0.006	54.124	-0.003	-0.003	0.000	0.000	0.000	0.000

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