FMO DATABASE

FMODB ID: NN31Q

Calculation Name: 3DTO-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DTO

Chain ID: A

ChEMBL ID:

UniProt ID: Q9K916

Base Structure: X-ray

Registration Date: 2023-09-20

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. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2154469.574207
FMO2-HF: Nuclear repulsion	2075072.907289
FMO2-HF: Total energy	-79396.666917
FMO2-MP2: Total energy	-79627.504182

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:2:ASN)

Summations of interaction energy for fragment #1(A:2:ASN)

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.
-20.728	-20.114	14.791	-6.471	-8.933	0.036

Interaction energy analysis for fragmet #1(A:2:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.009 / q_NPA : -0.004

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	4	GLN	0	-0.026	-0.020	3.525	-2.532	1.324	0.116	-1.768	-2.205	0.006
4	A	5	ALA	0	0.034	0.019	1.877	-4.807	-9.676	12.789	-4.026	-3.893	0.014
5	A	6	ILE	0	0.025	0.021	2.433	-8.293	-6.770	1.887	-0.640	-2.770	0.016
6	A	7	LEU	0	0.045	0.020	4.423	-2.697	-2.600	0.000	-0.036	-0.061	0.000
7	A	8	GLN	0	0.006	0.010	6.061	-0.211	-0.211	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.038	-0.007	6.380	-1.011	-1.011	0.000	0.000	0.000	0.000
9	A	10	ALA	0	0.047	0.029	8.740	-0.446	-0.446	0.000	0.000	0.000	0.000
10	A	11	GLU	-1	-1.014	-1.015	10.384	0.840	0.840	0.000	0.000	0.000	0.000
11	A	12	ALA	0	-0.023	-0.006	11.997	-0.202	-0.202	0.000	0.000	0.000	0.000
12	A	13	TRP	0	-0.045	-0.028	13.230	-0.137	-0.137	0.000	0.000	0.000	0.000
13	A	14	VAL	0	0.071	0.027	14.364	-0.092	-0.092	0.000	0.000	0.000	0.000
14	A	15	LYS	1	0.934	0.976	16.367	-0.478	-0.478	0.000	0.000	0.000	0.000
15	A	16	LYS	1	0.862	0.923	17.195	-0.312	-0.312	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.080	-0.062	19.267	-0.046	-0.046	0.000	0.000	0.000	0.000
17	A	18	LEU	0	0.120	0.103	20.443	-0.012	-0.012	0.000	0.000	0.000	0.000
18	A	19	MET	0	-0.169	-0.079	22.396	-0.006	-0.006	0.000	0.000	0.000	0.000
19	A	20	ASP	-1	-0.954	-0.976	24.247	0.160	0.160	0.000	0.000	0.000	0.000
20	A	21	GLU	-1	-0.833	-0.885	26.484	0.152	0.152	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.082	-0.061	29.006	-0.013	-0.013	0.000	0.000	0.000	0.000
22	A	23	SER	0	-0.024	-0.006	28.618	0.003	0.003	0.000	0.000	0.000	0.000
23	A	24	GLY	0	0.050	0.018	28.591	-0.011	-0.011	0.000	0.000	0.000	0.000
24	A	25	HIS	0	-0.062	-0.047	27.359	0.025	0.025	0.000	0.000	0.000	0.000
25	A	26	ASP	-1	-0.837	-0.913	25.807	0.243	0.243	0.000	0.000	0.000	0.000
26	A	27	TRP	0	0.113	0.049	15.826	0.003	0.003	0.000	0.000	0.000	0.000
27	A	28	TYR	0	-0.065	-0.038	21.285	0.044	0.044	0.000	0.000	0.000	0.000
28	A	29	HIS	1	0.811	0.925	22.412	-0.249	-0.249	0.000	0.000	0.000	0.000
29	A	30	ILE	0	0.131	0.069	17.820	0.016	0.016	0.000	0.000	0.000	0.000
30	A	31	ARG	1	0.924	0.999	17.795	-0.421	-0.421	0.000	0.000	0.000	0.000
31	A	32	ARG	1	0.780	0.875	18.657	-0.235	-0.235	0.000	0.000	0.000	0.000
32	A	33	VAL	0	0.006	0.043	19.731	0.009	0.009	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.025	-0.014	14.285	0.021	0.021	0.000	0.000	0.000	0.000
34	A	35	LEU	0	-0.064	-0.051	15.839	0.030	0.030	0.000	0.000	0.000	0.000
35	A	36	MET	0	-0.049	-0.008	17.770	-0.018	-0.018	0.000	0.000	0.000	0.000
36	A	37	ALA	0	0.083	0.032	17.284	-0.016	-0.016	0.000	0.000	0.000	0.000
37	A	38	LYS	1	0.947	0.987	12.267	-1.073	-1.073	0.000	0.000	0.000	0.000
38	A	39	ALA	0	-0.028	0.009	16.284	-0.047	-0.047	0.000	0.000	0.000	0.000
39	A	40	ILE	0	-0.035	-0.043	19.075	-0.038	-0.038	0.000	0.000	0.000	0.000
40	A	41	GLY	0	0.053	0.022	17.202	-0.042	-0.042	0.000	0.000	0.000	0.000
41	A	42	GLU	-1	-0.892	-0.970	14.714	0.595	0.595	0.000	0.000	0.000	0.000
42	A	43	GLN	0	-0.071	-0.030	17.532	-0.042	-0.042	0.000	0.000	0.000	0.000
43	A	44	GLU	-1	-0.857	-0.933	20.616	0.132	0.132	0.000	0.000	0.000	0.000
44	A	45	LYS	1	0.825	0.905	17.513	-0.254	-0.254	0.000	0.000	0.000	0.000
45	A	46	VAL	0	-0.009	0.021	16.797	-0.046	-0.046	0.000	0.000	0.000	0.000
46	A	47	ASP	-1	-0.824	-0.946	10.724	0.051	0.051	0.000	0.000	0.000	0.000
47	A	48	VAL	0	-0.038	-0.051	11.986	0.062	0.062	0.000	0.000	0.000	0.000
48	A	49	PHE	0	-0.027	0.004	6.592	0.235	0.235	0.000	0.000	0.000	0.000
49	A	50	VAL	0	0.050	0.038	10.232	0.173	0.173	0.000	0.000	0.000	0.000
50	A	51	VAL	0	0.011	0.024	12.652	0.045	0.045	0.000	0.000	0.000	0.000
51	A	52	GLN	0	-0.010	-0.016	10.972	0.059	0.059	0.000	0.000	0.000	0.000
52	A	53	ILE	0	-0.010	-0.008	8.263	0.070	0.070	0.000	0.000	0.000	0.000
53	A	54	ALA	0	0.010	-0.003	12.066	-0.084	-0.084	0.000	0.000	0.000	0.000
54	A	55	ALA	0	-0.021	-0.024	15.711	-0.042	-0.042	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.060	-0.033	11.691	-0.025	-0.025	0.000	0.000	0.000	0.000
56	A	57	PHE	0	0.015	-0.048	12.376	-0.006	-0.006	0.000	0.000	0.000	0.000
57	A	58	HIS	0	-0.080	-0.022	17.493	-0.056	-0.056	0.000	0.000	0.000	0.000
58	A	59	ASP	-1	-0.815	-0.899	20.314	0.258	0.258	0.000	0.000	0.000	0.000
59	A	60	LEU	0	-0.073	-0.015	17.882	-0.020	-0.020	0.000	0.000	0.000	0.000
60	A	61	ILE	0	-0.026	-0.003	21.405	0.001	0.001	0.000	0.000	0.000	0.000
61	A	62	ASP	-1	-0.963	-0.975	24.160	0.129	0.129	0.000	0.000	0.000	0.000
62	A	70	GLU	-1	-0.878	-0.959	25.972	0.079	0.079	0.000	0.000	0.000	0.000
63	A	71	THR	0	-0.030	-0.023	24.099	0.007	0.007	0.000	0.000	0.000	0.000
64	A	72	ALA	0	0.072	0.048	22.711	0.003	0.003	0.000	0.000	0.000	0.000
65	A	73	LYS	1	1.040	1.026	20.078	-0.002	-0.002	0.000	0.000	0.000	0.000
66	A	74	GLN	0	-0.137	-0.098	19.200	0.016	0.016	0.000	0.000	0.000	0.000
67	A	75	GLN	0	0.053	0.019	18.203	0.032	0.032	0.000	0.000	0.000	0.000
68	A	76	LEU	0	-0.015	-0.011	15.410	0.017	0.017	0.000	0.000	0.000	0.000
69	A	77	ILE	0	-0.012	-0.005	14.512	0.022	0.022	0.000	0.000	0.000	0.000
70	A	78	ASP	-1	-0.803	-0.880	14.714	-0.108	-0.108	0.000	0.000	0.000	0.000
71	A	79	TRP	0	-0.059	-0.026	8.201	-0.018	-0.018	0.000	0.000	0.000	0.000
72	A	80	MET	0	-0.034	-0.022	10.175	0.085	0.085	0.000	0.000	0.000	0.000
73	A	81	GLU	-1	-0.857	-0.944	9.489	-0.413	-0.413	0.000	0.000	0.000	0.000
74	A	82	ALA	0	-0.110	-0.039	10.097	-0.220	-0.220	0.000	0.000	0.000	0.000
75	A	83	ALA	0	-0.046	-0.021	6.196	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	84	GLY	0	-0.053	-0.028	4.919	-0.828	-0.821	-0.001	-0.001	-0.004	0.000
77	A	85	VAL	0	-0.048	-0.016	6.395	-0.497	-0.497	0.000	0.000	0.000	0.000
78	A	86	PRO	0	-0.008	-0.001	6.503	0.230	0.230	0.000	0.000	0.000	0.000
79	A	87	SER	0	0.079	0.007	9.393	0.142	0.142	0.000	0.000	0.000	0.000
80	A	88	GLN	0	0.026	0.014	13.034	0.081	0.081	0.000	0.000	0.000	0.000
81	A	89	LYS	1	0.887	0.947	6.924	0.729	0.729	0.000	0.000	0.000	0.000
82	A	90	ILE	0	-0.020	0.016	11.612	0.152	0.152	0.000	0.000	0.000	0.000
83	A	91	ASP	-1	-0.925	-0.977	12.945	-0.097	-0.097	0.000	0.000	0.000	0.000
84	A	92	HIS	0	-0.020	-0.014	14.675	0.028	0.028	0.000	0.000	0.000	0.000
85	A	93	THR	0	-0.031	-0.047	13.280	0.095	0.095	0.000	0.000	0.000	0.000
86	A	94	MET	0	-0.072	-0.025	15.551	0.019	0.019	0.000	0.000	0.000	0.000
87	A	95	ASP	-1	-0.936	-0.974	18.240	0.016	0.016	0.000	0.000	0.000	0.000
88	A	96	ILE	0	-0.032	0.005	18.318	0.003	0.003	0.000	0.000	0.000	0.000
89	A	97	ILE	0	-0.062	-0.008	17.480	0.008	0.008	0.000	0.000	0.000	0.000
90	A	98	ASN	0	0.003	0.026	20.847	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	99	THR	0	-0.047	-0.028	24.281	0.002	0.002	0.000	0.000	0.000	0.000
92	A	100	ILE	0	-0.055	-0.016	23.117	-0.001	-0.001	0.000	0.000	0.000	0.000
93	A	111	ALA	0	0.030	0.020	24.508	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	112	THR	0	0.014	-0.011	19.464	-0.020	-0.020	0.000	0.000	0.000	0.000
95	A	113	ARG	1	0.896	0.944	20.910	-0.107	-0.107	0.000	0.000	0.000	0.000
96	A	114	GLU	-1	-0.755	-0.881	15.698	0.121	0.121	0.000	0.000	0.000	0.000
97	A	115	ALA	0	0.062	0.023	19.092	0.042	0.042	0.000	0.000	0.000	0.000
98	A	116	MET	0	-0.016	-0.016	21.447	0.013	0.013	0.000	0.000	0.000	0.000
99	A	117	VAL	0	-0.045	0.002	19.066	0.005	0.005	0.000	0.000	0.000	0.000
100	A	118	VAL	0	0.019	-0.001	17.860	0.021	0.021	0.000	0.000	0.000	0.000
101	A	119	GLN	0	0.027	0.015	20.716	0.001	0.001	0.000	0.000	0.000	0.000
102	A	120	ASP	-1	-0.761	-0.891	24.431	0.175	0.175	0.000	0.000	0.000	0.000
103	A	121	ALA	0	0.002	0.009	21.361	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	122	ASP	-1	-0.794	-0.921	23.210	0.252	0.252	0.000	0.000	0.000	0.000
105	A	123	ARG	1	0.920	0.972	24.570	-0.161	-0.161	0.000	0.000	0.000	0.000
106	A	124	LEU	0	-0.043	-0.034	25.859	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	125	ASP	-1	-0.810	-0.914	25.628	0.255	0.255	0.000	0.000	0.000	0.000
108	A	126	ALA	0	-0.060	-0.025	27.697	-0.007	-0.007	0.000	0.000	0.000	0.000
109	A	127	LEU	0	0.017	0.005	30.860	-0.014	-0.014	0.000	0.000	0.000	0.000
110	A	128	GLY	0	0.010	-0.018	31.245	0.014	0.014	0.000	0.000	0.000	0.000
111	A	129	ALA	0	0.032	0.007	32.970	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	130	ILE	0	-0.009	0.001	28.200	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	131	GLY	0	0.055	0.041	32.143	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	132	ILE	0	0.011	0.010	33.552	-0.008	-0.008	0.000	0.000	0.000	0.000
115	A	133	ALA	0	-0.030	-0.014	34.618	-0.007	-0.007	0.000	0.000	0.000	0.000
116	A	134	ARG	1	0.884	0.918	28.122	-0.201	-0.201	0.000	0.000	0.000	0.000
117	A	135	THR	0	0.021	0.012	35.057	-0.005	-0.005	0.000	0.000	0.000	0.000
118	A	136	PHE	0	-0.004	-0.013	37.991	-0.006	-0.006	0.000	0.000	0.000	0.000
119	A	137	ALA	0	-0.048	-0.004	36.833	-0.005	-0.005	0.000	0.000	0.000	0.000
120	A	138	TYR	0	0.030	0.001	33.185	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	139	SER	0	-0.008	-0.002	38.997	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	140	GLY	0	0.010	0.006	42.155	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	141	ASN	0	-0.055	-0.025	39.769	-0.005	-0.005	0.000	0.000	0.000	0.000
124	A	142	LYN	0	0.003	0.126	41.170	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	143	GLY	0	-0.019	0.016	43.807	-0.004	-0.004	0.000	0.000	0.000	0.000
126	A	144	GLN	0	-0.056	-0.022	44.350	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	145	PRO	0	-0.019	-0.005	47.461	0.002	0.002	0.000	0.000	0.000	0.000
128	A	146	ILE	0	0.019	-0.009	45.407	0.002	0.002	0.000	0.000	0.000	0.000
129	A	147	TYR	0	0.008	-0.036	46.911	0.003	0.003	0.000	0.000	0.000	0.000
130	A	148	ASP	-1	-0.848	-0.927	49.618	0.053	0.053	0.000	0.000	0.000	0.000
131	A	149	PRO	0	-0.031	-0.008	52.893	0.000	0.000	0.000	0.000	0.000	0.000
132	A	150	GLU	-1	-0.952	-0.964	54.952	0.043	0.043	0.000	0.000	0.000	0.000
133	A	151	LEU	0	-0.068	-0.022	51.209	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	152	PRO	0	-0.046	-0.012	53.423	0.001	0.001	0.000	0.000	0.000	0.000
135	A	153	ILE	0	0.008	-0.009	48.385	0.002	0.002	0.000	0.000	0.000	0.000
136	A	154	ARG	1	0.882	0.947	46.777	-0.065	-0.065	0.000	0.000	0.000	0.000
137	A	155	GLU	-1	-0.853	-0.905	48.475	0.054	0.054	0.000	0.000	0.000	0.000
138	A	156	THR	0	-0.097	-0.073	49.310	-0.002	-0.002	0.000	0.000	0.000	0.000
139	A	157	MET	0	-0.043	-0.020	42.811	0.001	0.001	0.000	0.000	0.000	0.000
140	A	158	THR	0	-0.075	-0.061	44.128	0.000	0.000	0.000	0.000	0.000	0.000
141	A	159	VAL	0	0.014	0.027	44.837	0.002	0.002	0.000	0.000	0.000	0.000
142	A	160	GLU	-1	-0.926	-0.979	47.056	0.057	0.057	0.000	0.000	0.000	0.000
143	A	161	GLU	-1	-0.822	-0.916	41.696	0.082	0.082	0.000	0.000	0.000	0.000
144	A	162	TYR	0	0.038	-0.106	39.361	0.001	0.001	0.000	0.000	0.000	0.000
145	A	163	ARG	1	0.855	0.963	44.564	-0.050	-0.050	0.000	0.000	0.000	0.000
146	A	164	HIS	0	-0.068	-0.066	47.007	-0.003	-0.003	0.000	0.000	0.000	0.000
147	A	165	GLY	0	0.020	0.013	48.905	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	166	LYS	1	0.932	0.976	47.957	-0.047	-0.047	0.000	0.000	0.000	0.000
149	A	167	SER	0	0.005	0.009	45.675	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	168	THR	0	0.011	0.012	46.927	0.000	0.000	0.000	0.000	0.000	0.000
151	A	169	ALA	0	0.072	0.040	42.858	0.002	0.002	0.000	0.000	0.000	0.000
152	A	170	ILE	0	0.014	-0.001	43.083	0.004	0.004	0.000	0.000	0.000	0.000
153	A	171	ASN	0	0.035	0.022	44.575	0.003	0.003	0.000	0.000	0.000	0.000
154	A	172	HIS	0	0.018	0.015	37.425	0.002	0.002	0.000	0.000	0.000	0.000
155	A	173	PHE	0	-0.042	-0.025	38.136	0.006	0.006	0.000	0.000	0.000	0.000
156	A	174	TYR	0	0.039	0.010	41.193	0.003	0.003	0.000	0.000	0.000	0.000
157	A	175	GLU	-1	-0.888	-0.942	43.222	0.071	0.071	0.000	0.000	0.000	0.000
158	A	176	LYS	1	0.884	0.927	37.667	-0.089	-0.089	0.000	0.000	0.000	0.000
159	A	177	LEU	0	0.013	-0.010	34.709	0.003	0.003	0.000	0.000	0.000	0.000
160	A	178	PHE	0	0.006	-0.030	36.779	0.005	0.005	0.000	0.000	0.000	0.000
161	A	179	LYS	1	0.898	0.984	38.441	-0.083	-0.083	0.000	0.000	0.000	0.000
162	A	180	LEU	0	0.019	0.005	32.455	0.001	0.001	0.000	0.000	0.000	0.000
163	A	181	LYN	0	-0.027	0.002	33.537	0.003	0.003	0.000	0.000	0.000	0.000
164	A	182	ASP	-1	-0.932	-0.975	33.983	0.098	0.098	0.000	0.000	0.000	0.000
165	A	183	LEU	0	-0.077	-0.027	33.110	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	184	MET	0	-0.107	-0.022	28.865	0.013	0.013	0.000	0.000	0.000	0.000
167	A	185	ASN	0	-0.052	-0.030	27.151	-0.024	-0.024	0.000	0.000	0.000	0.000
168	A	186	THR	0	-0.035	-0.006	24.301	-0.008	-0.008	0.000	0.000	0.000	0.000
169	A	187	GLU	-1	-0.883	-0.936	26.779	0.110	0.110	0.000	0.000	0.000	0.000
170	A	188	THR	0	-0.054	-0.048	24.671	0.001	0.001	0.000	0.000	0.000	0.000
171	A	189	GLY	0	0.030	0.012	26.978	0.009	0.009	0.000	0.000	0.000	0.000
172	A	190	LYS	1	0.994	0.993	27.619	-0.110	-0.110	0.000	0.000	0.000	0.000
173	A	191	GLN	0	-0.010	0.008	29.075	-0.013	-0.013	0.000	0.000	0.000	0.000
174	A	192	LEU	0	-0.007	-0.015	24.933	-0.004	-0.004	0.000	0.000	0.000	0.000
175	A	193	ALA	0	0.011	0.001	29.597	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	194	LYS	1	0.975	0.994	31.717	-0.116	-0.116	0.000	0.000	0.000	0.000
177	A	195	GLU	-1	-0.966	-0.986	31.194	0.169	0.169	0.000	0.000	0.000	0.000
178	A	196	ARG	1	0.856	0.933	26.618	-0.223	-0.223	0.000	0.000	0.000	0.000
179	A	197	HIS	0	0.038	0.015	33.799	-0.002	-0.002	0.000	0.000	0.000	0.000
180	A	198	VAL	0	0.035	0.030	36.762	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	199	PHE	0	0.020	0.017	35.778	-0.004	-0.004	0.000	0.000	0.000	0.000
182	A	200	MET	0	-0.037	0.024	34.919	-0.003	-0.003	0.000	0.000	0.000	0.000
183	A	201	GLU	-1	-0.894	-0.947	39.271	0.084	0.084	0.000	0.000	0.000	0.000
184	A	202	GLN	0	-0.036	-0.030	41.102	-0.003	-0.003	0.000	0.000	0.000	0.000
185	A	203	PHE	0	-0.042	-0.036	40.834	-0.004	-0.004	0.000	0.000	0.000	0.000
186	A	204	ILE	0	-0.023	-0.007	42.336	-0.004	-0.004	0.000	0.000	0.000	0.000
187	A	205	GLU	-1	-0.914	-0.954	44.787	0.070	0.070	0.000	0.000	0.000	0.000
188	A	206	ARG	1	0.903	0.944	45.811	-0.082	-0.082	0.000	0.000	0.000	0.000
189	A	207	PHE	0	0.015	0.013	45.921	-0.002	-0.002	0.000	0.000	0.000	0.000
190	A	208	LEU	0	0.014	0.020	47.915	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	209	SER	0	-0.088	-0.046	50.326	-0.003	-0.003	0.000	0.000	0.000	0.000
192	A	210	GLU	-1	-0.971	-0.989	48.638	0.075	0.075	0.000	0.000	0.000	0.000
193	A	211	TRP	0	-0.033	-0.006	51.380	-0.001	-0.001	0.000	0.000	0.000	0.000
194	A	212	ASN	0	-0.061	-0.022	53.595	-0.003	-0.003	0.000	0.000	0.000	0.000
195	A	213	GLY	0	-0.014	-0.008	56.603	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:ASN)