FMO DATABASE

FMODB ID: K2G73

Calculation Name: 1ET9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1ET9

Chain ID: A

ChEMBL ID:

UniProt ID: P0C0I6

Base Structure: X-ray

Registration Date: 2023-09-27

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	OptAll
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	-2369736.304732
FMO2-HF: Nuclear repulsion	2290149.808021
FMO2-HF: Total energy	-79586.496711
FMO2-MP2: Total energy	-79822.223916

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:ASN)

Summations of interaction energy for fragment #1(A:1: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.
-18.903	-16.071	10.071	-4.984	-7.92	0.055

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.088 / q_NPA : 0.043

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	TYR	0	0.021	0.020	1.937	-11.641	-10.043	9.935	-5.234	-6.299	0.050
4	A	4	ASN	0	-0.007	0.017	3.037	-4.456	-3.464	0.138	0.290	-1.420	0.005
5	A	5	THR	0	0.050	0.021	4.714	-1.247	-1.147	-0.001	-0.017	-0.083	0.000
6	A	6	THR	0	0.062	0.029	8.095	-0.305	-0.305	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.005	0.003	6.175	-0.107	-0.107	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.770	0.872	5.992	-2.545	-2.545	0.000	0.000	0.000	0.000
9	A	9	HIS	0	0.012	0.016	9.649	-0.183	-0.183	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.013	-0.005	11.538	-0.112	-0.112	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.023	0.006	10.711	-0.079	-0.079	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.810	-0.919	13.235	0.468	0.468	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.068	-0.040	15.394	-0.091	-0.091	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.028	-0.005	15.825	-0.048	-0.048	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.028	-0.009	16.157	-0.037	-0.037	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.774	0.894	17.573	-0.467	-0.467	0.000	0.000	0.000	0.000
17	A	17	HIS	0	0.001	0.001	20.363	-0.047	-0.047	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.831	-0.915	23.424	0.173	0.173	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.029	-0.015	24.589	-0.009	-0.009	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.046	-0.019	21.094	-0.016	-0.016	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.027	0.002	24.610	-0.004	-0.004	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.043	-0.023	26.525	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.871	-0.937	29.391	0.094	0.094	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.082	-0.056	31.604	0.001	0.001	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.814	-0.908	35.016	0.064	0.064	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.041	-0.025	37.951	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.014	0.008	36.597	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.885	0.932	39.291	-0.049	-0.049	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.047	-0.034	37.894	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.032	0.010	38.481	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.013	0.010	40.380	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.847	-0.926	38.880	0.065	0.065	0.000	0.000	0.000	0.000
33	A	33	ILE	0	0.004	0.004	39.398	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.012	-0.009	35.694	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.028	0.006	32.199	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	SER	0	0.006	-0.026	33.742	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.033	0.041	29.272	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.036	-0.008	30.287	0.004	0.004	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.022	-0.010	32.190	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.851	0.928	32.754	-0.067	-0.067	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.047	0.021	33.452	-0.004	-0.004	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.017	0.009	34.829	0.005	0.005	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.014	0.001	33.504	-0.004	-0.004	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.905	0.954	32.928	-0.097	-0.097	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.855	-0.939	33.315	0.115	0.115	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.826	0.936	28.762	-0.140	-0.140	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.021	0.001	32.409	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.010	-0.007	27.929	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.011	-0.035	28.521	-0.011	-0.011	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.021	-0.012	28.338	0.007	0.007	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.026	0.005	25.557	-0.009	-0.009	0.000	0.000	0.000	0.000
52	A	52	PHE	0	0.011	-0.016	27.407	0.002	0.002	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.833	-0.909	24.220	0.037	0.037	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.791	0.868	26.848	-0.035	-0.035	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.840	-0.919	30.524	0.039	0.039	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.037	0.007	32.042	0.003	0.003	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.032	-0.003	29.619	0.000	0.000	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.015	0.017	33.744	0.001	0.001	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.006	-0.015	35.286	0.000	0.000	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.815	-0.863	35.438	0.039	0.039	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.014	-0.002	32.649	0.000	0.000	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.858	0.931	36.907	-0.050	-0.050	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.840	-0.908	40.160	0.045	0.045	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.811	0.915	41.097	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.897	-0.929	40.635	0.051	0.051	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.058	-0.033	35.853	-0.002	-0.002	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.746	-0.848	35.590	0.059	0.059	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.050	-0.034	30.645	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.013	-0.016	25.910	0.005	0.005	0.000	0.000	0.000	0.000
70	A	70	ALA	0	0.015	0.018	25.870	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.008	0.007	20.107	0.004	0.004	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.061	-0.036	23.259	-0.011	-0.011	0.000	0.000	0.000	0.000
73	A	73	ALA	0	-0.001	-0.001	20.402	0.021	0.021	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.003	0.005	22.286	-0.012	-0.012	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.830	-0.888	23.531	0.122	0.122	0.000	0.000	0.000	0.000
76	A	83	ARG	1	0.869	0.933	30.344	-0.108	-0.108	0.000	0.000	0.000	0.000
77	A	84	TYR	0	-0.026	-0.019	25.656	0.008	0.008	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.840	-0.899	22.476	0.141	0.141	0.000	0.000	0.000	0.000
79	A	86	ALA	0	0.038	0.006	24.303	0.012	0.012	0.000	0.000	0.000	0.000
80	A	87	PHE	0	-0.009	-0.003	21.429	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	88	GLY	0	0.040	0.016	24.754	0.000	0.000	0.000	0.000	0.000	0.000
82	A	89	GLY	0	0.008	0.003	27.289	0.006	0.006	0.000	0.000	0.000	0.000
83	A	90	ILE	0	-0.037	-0.017	28.012	0.002	0.002	0.000	0.000	0.000	0.000
84	A	91	THR	0	0.015	0.006	31.791	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.011	-0.005	34.551	0.002	0.002	0.000	0.000	0.000	0.000
86	A	93	THR	0	-0.022	-0.017	38.356	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	94	ASN	0	-0.020	-0.009	40.024	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	95	SER	0	0.057	0.020	41.828	0.002	0.002	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.869	-0.911	42.639	0.030	0.030	0.000	0.000	0.000	0.000
90	A	97	LYS	1	0.764	0.883	38.337	-0.057	-0.057	0.000	0.000	0.000	0.000
91	A	98	LYS	1	0.823	0.886	40.927	-0.027	-0.027	0.000	0.000	0.000	0.000
92	A	99	GLU	-1	-0.845	-0.905	36.742	0.054	0.054	0.000	0.000	0.000	0.000
93	A	100	ILE	0	0.004	0.008	34.684	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	101	LYS	1	0.812	0.879	33.606	-0.044	-0.044	0.000	0.000	0.000	0.000
95	A	102	VAL	0	0.056	0.040	28.637	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	103	PRO	0	0.023	-0.001	30.091	0.007	0.007	0.000	0.000	0.000	0.000
97	A	104	VAL	0	-0.015	-0.015	24.139	0.001	0.001	0.000	0.000	0.000	0.000
98	A	105	ASN	0	-0.026	-0.008	25.323	0.007	0.007	0.000	0.000	0.000	0.000
99	A	106	VAL	0	-0.026	-0.021	20.572	0.005	0.005	0.000	0.000	0.000	0.000
100	A	107	TRP	0	-0.001	0.001	19.940	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	108	ASP	-1	-0.760	-0.867	18.224	0.087	0.087	0.000	0.000	0.000	0.000
102	A	109	LYS	1	0.806	0.892	13.266	-0.073	-0.073	0.000	0.000	0.000	0.000
103	A	110	SER	0	-0.006	-0.007	17.900	-0.018	-0.018	0.000	0.000	0.000	0.000
104	A	111	LYS	1	0.798	0.896	20.129	-0.013	-0.013	0.000	0.000	0.000	0.000
105	A	112	GLN	0	0.027	0.023	22.555	0.007	0.007	0.000	0.000	0.000	0.000
106	A	113	GLN	0	-0.013	-0.007	22.607	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	114	PRO	0	-0.001	-0.016	25.696	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	115	PRO	0	0.032	0.016	27.896	0.007	0.007	0.000	0.000	0.000	0.000
109	A	116	MET	0	-0.048	-0.012	24.397	0.015	0.015	0.000	0.000	0.000	0.000
110	A	117	PHE	0	0.019	0.010	28.953	-0.007	-0.007	0.000	0.000	0.000	0.000
111	A	118	ILE	0	-0.028	0.001	26.013	0.012	0.012	0.000	0.000	0.000	0.000
112	A	119	THR	0	-0.010	0.002	29.399	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	120	VAL	0	0.011	0.011	30.475	0.008	0.008	0.000	0.000	0.000	0.000
114	A	121	ASN	0	0.018	-0.003	33.126	-0.002	-0.002	0.000	0.000	0.000	0.000
115	A	122	LYS	1	0.945	0.972	32.124	-0.076	-0.076	0.000	0.000	0.000	0.000
116	A	123	PRO	0	0.040	0.042	35.827	0.000	0.000	0.000	0.000	0.000	0.000
117	A	124	LYS	1	0.931	0.964	34.572	-0.030	-0.030	0.000	0.000	0.000	0.000
118	A	125	VAL	0	0.025	0.029	29.273	0.004	0.004	0.000	0.000	0.000	0.000
119	A	126	THR	0	0.037	0.016	27.271	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	127	ALA	0	0.046	0.011	23.733	0.004	0.004	0.000	0.000	0.000	0.000
121	A	128	GLN	0	0.013	0.006	22.729	0.016	0.016	0.000	0.000	0.000	0.000
122	A	129	GLU	-1	-0.761	-0.864	23.575	0.091	0.091	0.000	0.000	0.000	0.000
123	A	130	VAL	0	0.015	0.010	23.976	0.008	0.008	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.735	-0.822	18.303	0.149	0.149	0.000	0.000	0.000	0.000
125	A	132	ILE	0	-0.018	-0.007	20.675	0.022	0.022	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.799	0.893	22.163	-0.074	-0.074	0.000	0.000	0.000	0.000
127	A	134	VAL	0	0.021	0.012	20.119	0.008	0.008	0.000	0.000	0.000	0.000
128	A	135	ARG	1	0.826	0.894	13.420	-0.187	-0.187	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.793	0.889	19.521	-0.178	-0.178	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.032	-0.012	22.301	0.008	0.008	0.000	0.000	0.000	0.000
131	A	138	LEU	0	0.003	-0.009	17.164	0.004	0.004	0.000	0.000	0.000	0.000
132	A	139	ILE	0	-0.002	-0.010	16.833	0.018	0.018	0.000	0.000	0.000	0.000
133	A	140	LYS	1	0.912	0.955	18.979	-0.176	-0.176	0.000	0.000	0.000	0.000
134	A	141	LYS	1	0.869	0.946	21.297	-0.134	-0.134	0.000	0.000	0.000	0.000
135	A	142	TYR	0	0.000	0.008	17.815	-0.029	-0.029	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.866	-0.919	16.894	0.501	0.501	0.000	0.000	0.000	0.000
137	A	144	ILE	0	0.007	0.001	13.796	0.090	0.090	0.000	0.000	0.000	0.000
138	A	145	TYR	0	-0.008	-0.016	10.951	0.101	0.101	0.000	0.000	0.000	0.000
139	A	146	ASN	0	-0.028	-0.010	11.370	0.270	0.270	0.000	0.000	0.000	0.000
140	A	147	ASN	0	0.061	-0.001	9.226	0.615	0.615	0.000	0.000	0.000	0.000
141	A	148	ARG	1	0.918	0.977	11.439	-0.383	-0.383	0.000	0.000	0.000	0.000
142	A	149	GLU	-1	-0.833	-0.917	13.225	0.306	0.306	0.000	0.000	0.000	0.000
143	A	150	GLN	0	-0.075	-0.037	6.306	-0.134	-0.134	0.000	0.000	0.000	0.000
144	A	151	LYS	1	0.899	0.949	9.642	-0.293	-0.293	0.000	0.000	0.000	0.000
145	A	152	TYR	0	-0.045	-0.030	10.961	-0.183	-0.183	0.000	0.000	0.000	0.000
146	A	153	SER	0	0.024	0.014	5.747	0.224	0.224	0.000	0.000	0.000	0.000
147	A	154	LYS	1	0.995	1.013	6.552	0.904	0.904	0.000	0.000	0.000	0.000
148	A	155	GLY	0	0.062	0.027	9.053	0.035	0.035	0.000	0.000	0.000	0.000
149	A	156	THR	0	-0.017	0.004	12.458	0.007	0.007	0.000	0.000	0.000	0.000
150	A	157	VAL	0	0.024	0.012	15.226	0.011	0.011	0.000	0.000	0.000	0.000
151	A	158	THR	0	0.026	0.012	18.675	-0.011	-0.011	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.045	-0.023	21.226	0.004	0.004	0.000	0.000	0.000	0.000
153	A	160	ASP	-1	-0.831	-0.905	24.543	-0.020	-0.020	0.000	0.000	0.000	0.000
154	A	161	LEU	0	-0.001	-0.013	27.075	0.008	0.008	0.000	0.000	0.000	0.000
155	A	162	ASN	0	0.032	-0.008	29.788	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	163	SER	0	-0.051	-0.021	31.954	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	164	GLY	0	-0.025	-0.002	31.384	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	165	LYS	1	0.788	0.878	25.604	-0.010	-0.010	0.000	0.000	0.000	0.000
159	A	166	ASP	-1	-0.845	-0.904	22.891	-0.032	-0.032	0.000	0.000	0.000	0.000
160	A	167	ILE	0	-0.068	-0.040	21.578	0.001	0.001	0.000	0.000	0.000	0.000
161	A	168	VAL	0	-0.016	-0.001	16.626	0.004	0.004	0.000	0.000	0.000	0.000
162	A	169	PHE	0	0.001	-0.002	16.154	0.002	0.002	0.000	0.000	0.000	0.000
163	A	170	ASP	-1	-0.834	-0.920	9.508	-0.042	-0.042	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.015	-0.006	12.315	0.042	0.042	0.000	0.000	0.000	0.000
165	A	172	TYR	0	-0.052	-0.055	7.009	0.141	0.141	0.000	0.000	0.000	0.000
166	A	173	TYR	0	-0.017	0.009	7.239	-0.146	-0.146	0.000	0.000	0.000	0.000
167	A	174	PHE	0	0.016	-0.013	4.692	0.020	0.162	-0.001	-0.023	-0.118	0.000
168	A	175	GLY	0	0.032	0.029	9.492	0.040	0.040	0.000	0.000	0.000	0.000
169	A	176	ASN	0	-0.082	-0.049	9.292	-0.053	-0.053	0.000	0.000	0.000	0.000
170	A	177	GLY	0	-0.001	0.002	9.870	0.038	0.038	0.000	0.000	0.000	0.000
171	A	178	ASP	-1	-0.850	-0.897	10.565	0.337	0.337	0.000	0.000	0.000	0.000
172	A	179	PHE	0	0.030	-0.013	14.398	-0.017	-0.017	0.000	0.000	0.000	0.000
173	A	180	ASN	0	-0.002	-0.010	16.619	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	181	SER	0	0.010	-0.013	13.802	-0.028	-0.028	0.000	0.000	0.000	0.000
175	A	182	MET	0	-0.085	-0.021	10.741	-0.015	-0.015	0.000	0.000	0.000	0.000
176	A	183	LEU	0	0.043	0.022	14.745	-0.019	-0.019	0.000	0.000	0.000	0.000
177	A	184	LYS	1	0.969	0.994	17.917	-0.118	-0.118	0.000	0.000	0.000	0.000
178	A	185	ILE	0	-0.019	0.001	15.333	-0.017	-0.017	0.000	0.000	0.000	0.000
179	A	186	TYR	0	-0.002	-0.007	18.607	-0.006	-0.006	0.000	0.000	0.000	0.000
180	A	187	SER	0	-0.018	-0.012	21.849	-0.008	-0.008	0.000	0.000	0.000	0.000
181	A	188	ASN	0	0.008	0.003	23.886	0.004	0.004	0.000	0.000	0.000	0.000
182	A	189	ASN	0	0.001	-0.005	25.865	0.000	0.000	0.000	0.000	0.000	0.000
183	A	190	GLU	-1	-0.828	-0.886	25.548	0.017	0.017	0.000	0.000	0.000	0.000
184	A	191	ARG	1	0.740	0.825	27.532	-0.038	-0.038	0.000	0.000	0.000	0.000
185	A	192	ILE	0	0.002	0.017	27.755	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	193	ASP	-1	-0.794	-0.885	31.477	0.027	0.027	0.000	0.000	0.000	0.000
187	A	194	SER	0	-0.034	-0.052	32.717	0.000	0.000	0.000	0.000	0.000	0.000
188	A	195	THR	0	-0.078	-0.055	33.752	0.001	0.001	0.000	0.000	0.000	0.000
189	A	196	GLN	0	-0.083	-0.034	34.862	-0.005	-0.005	0.000	0.000	0.000	0.000
190	A	197	PHE	0	-0.009	-0.014	27.009	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	198	HIS	0	-0.064	-0.009	27.349	0.007	0.007	0.000	0.000	0.000	0.000
192	A	199	VAL	0	-0.018	-0.017	22.870	0.001	0.001	0.000	0.000	0.000	0.000
193	A	200	ASP	-1	-0.783	-0.871	22.609	-0.011	-0.011	0.000	0.000	0.000	0.000
194	A	201	VAL	0	0.003	-0.010	18.539	0.005	0.005	0.000	0.000	0.000	0.000
195	A	202	SER	0	-0.018	0.000	16.527	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	203	ILE	0	-0.008	0.008	14.203	0.025	0.025	0.000	0.000	0.000	0.000
197	A	204	SER	0	-0.002	-0.020	10.876	-0.004	-0.004	0.000	0.000	0.000	0.000

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