FMO DATABASE

FMODB ID: QNV7Y

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	OptHSide
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	-2365750.926834
FMO2-HF: Nuclear repulsion	2286165.042653
FMO2-HF: Total energy	-79585.884181
FMO2-MP2: Total energy	-79821.544818

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.
-17.434	-14.75	10.063	-4.423	-8.324	0.058

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 : 0.078 / q_NPA : 0.038

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	0.025	0.009	1.993	-10.660	-8.488	9.949	-5.194	-6.928	0.055
4	A	4	ASN	0	-0.002	0.015	3.171	-3.541	-3.128	0.114	0.790	-1.316	0.003
5	A	5	THR	0	0.079	0.022	4.534	-1.508	-1.409	0.000	-0.019	-0.080	0.000
6	A	6	THR	0	0.050	0.034	7.892	-0.491	-0.491	0.000	0.000	0.000	0.000
7	A	7	ASN	0	0.015	0.007	5.418	-0.166	-0.166	0.000	0.000	0.000	0.000
8	A	8	ARG	1	0.770	0.883	5.919	-2.398	-2.398	0.000	0.000	0.000	0.000
9	A	9	HIS	0	0.005	0.006	9.570	-0.212	-0.212	0.000	0.000	0.000	0.000
10	A	10	ASN	0	-0.005	0.001	12.127	-0.147	-0.147	0.000	0.000	0.000	0.000
11	A	11	LEU	0	0.005	0.004	10.939	-0.096	-0.096	0.000	0.000	0.000	0.000
12	A	12	GLU	-1	-0.807	-0.901	13.461	0.389	0.389	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.023	-0.024	15.394	-0.098	-0.098	0.000	0.000	0.000	0.000
14	A	14	LEU	0	-0.037	-0.010	16.270	-0.052	-0.052	0.000	0.000	0.000	0.000
15	A	15	TYR	0	0.003	-0.031	16.349	-0.035	-0.035	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.762	0.883	18.141	-0.427	-0.427	0.000	0.000	0.000	0.000
17	A	17	HIS	0	-0.023	-0.010	20.194	-0.050	-0.050	0.000	0.000	0.000	0.000
18	A	18	ASP	-1	-0.819	-0.910	23.609	0.168	0.168	0.000	0.000	0.000	0.000
19	A	19	SER	0	-0.023	0.000	25.178	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.043	-0.022	21.440	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.044	-0.016	24.573	-0.001	-0.001	0.000	0.000	0.000	0.000
22	A	22	ILE	0	-0.046	-0.012	26.480	-0.007	-0.007	0.000	0.000	0.000	0.000
23	A	23	GLU	-1	-0.875	-0.953	29.476	0.097	0.097	0.000	0.000	0.000	0.000
24	A	24	ALA	0	-0.076	-0.034	32.062	-0.002	-0.002	0.000	0.000	0.000	0.000
25	A	25	ASP	-1	-0.819	-0.915	35.447	0.068	0.068	0.000	0.000	0.000	0.000
26	A	26	SER	0	-0.055	-0.041	38.256	-0.001	-0.001	0.000	0.000	0.000	0.000
27	A	27	ILE	0	-0.040	0.001	36.553	0.000	0.000	0.000	0.000	0.000	0.000
28	A	28	LYS	1	0.978	0.994	39.642	-0.054	-0.054	0.000	0.000	0.000	0.000
29	A	29	ASN	0	-0.055	-0.016	38.086	0.002	0.002	0.000	0.000	0.000	0.000
30	A	30	SER	0	0.010	0.000	39.022	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	31	PRO	0	-0.012	0.014	40.689	0.000	0.000	0.000	0.000	0.000	0.000
32	A	32	ASP	-1	-0.885	-0.963	39.037	0.074	0.074	0.000	0.000	0.000	0.000
33	A	33	ILE	0	-0.007	-0.007	40.175	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.045	-0.025	35.788	0.005	0.005	0.000	0.000	0.000	0.000
35	A	35	THR	0	0.037	0.005	32.457	-0.004	-0.004	0.000	0.000	0.000	0.000
36	A	36	SER	0	-0.003	-0.016	34.147	-0.001	-0.001	0.000	0.000	0.000	0.000
37	A	37	HIS	0	0.022	0.019	29.567	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	38	MET	0	-0.029	-0.008	30.531	0.006	0.006	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.016	0.000	32.511	-0.007	-0.007	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.936	0.985	33.193	-0.079	-0.079	0.000	0.000	0.000	0.000
41	A	41	TYR	0	0.040	0.011	33.846	-0.005	-0.005	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.030	0.017	35.443	0.006	0.006	0.000	0.000	0.000	0.000
43	A	43	VAL	0	0.027	0.013	33.598	-0.005	-0.005	0.000	0.000	0.000	0.000
44	A	44	LYS	1	0.879	0.957	33.690	-0.096	-0.096	0.000	0.000	0.000	0.000
45	A	45	ASP	-1	-0.845	-0.940	33.785	0.120	0.120	0.000	0.000	0.000	0.000
46	A	46	LYS	1	0.810	0.910	29.299	-0.147	-0.147	0.000	0.000	0.000	0.000
47	A	47	ASN	0	0.000	-0.009	33.079	-0.008	-0.008	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.027	-0.014	28.519	0.008	0.008	0.000	0.000	0.000	0.000
49	A	49	SER	0	-0.010	-0.021	28.898	-0.013	-0.013	0.000	0.000	0.000	0.000
50	A	50	VAL	0	-0.002	0.003	28.442	0.008	0.008	0.000	0.000	0.000	0.000
51	A	51	PHE	0	0.016	0.000	26.189	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	52	PHE	0	-0.009	-0.025	27.339	0.001	0.001	0.000	0.000	0.000	0.000
53	A	53	GLU	-1	-0.831	-0.908	24.772	0.055	0.055	0.000	0.000	0.000	0.000
54	A	54	LYS	1	0.784	0.869	27.399	-0.049	-0.049	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.888	-0.945	30.813	0.051	0.051	0.000	0.000	0.000	0.000
56	A	56	TRP	0	0.030	0.005	32.429	0.001	0.001	0.000	0.000	0.000	0.000
57	A	57	ILE	0	-0.053	-0.017	29.947	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.032	0.020	34.081	0.000	0.000	0.000	0.000	0.000	0.000
59	A	59	GLN	0	-0.007	-0.021	35.611	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	60	GLU	-1	-0.823	-0.857	36.125	0.044	0.044	0.000	0.000	0.000	0.000
61	A	61	PHE	0	0.039	0.002	33.288	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	62	LYS	1	0.923	0.979	38.033	-0.057	-0.057	0.000	0.000	0.000	0.000
63	A	63	ASP	-1	-0.907	-0.952	40.600	0.050	0.050	0.000	0.000	0.000	0.000
64	A	64	LYS	1	0.825	0.906	41.303	-0.045	-0.045	0.000	0.000	0.000	0.000
65	A	65	GLU	-1	-0.916	-0.941	40.964	0.054	0.054	0.000	0.000	0.000	0.000
66	A	66	VAL	0	-0.034	-0.030	36.221	-0.003	-0.003	0.000	0.000	0.000	0.000
67	A	67	ASP	-1	-0.763	-0.849	35.542	0.062	0.062	0.000	0.000	0.000	0.000
68	A	68	ILE	0	-0.047	-0.038	30.784	0.001	0.001	0.000	0.000	0.000	0.000
69	A	69	TYR	0	-0.018	-0.018	26.351	0.004	0.004	0.000	0.000	0.000	0.000
70	A	70	ALA	0	-0.011	0.008	25.985	-0.002	-0.002	0.000	0.000	0.000	0.000
71	A	71	LEU	0	0.004	0.011	20.179	0.002	0.002	0.000	0.000	0.000	0.000
72	A	72	SER	0	-0.069	-0.034	23.806	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	73	ALA	0	0.018	-0.001	20.908	0.020	0.020	0.000	0.000	0.000	0.000
74	A	74	GLN	0	-0.043	-0.021	22.811	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	GLU	-1	-0.885	-0.932	23.800	0.150	0.150	0.000	0.000	0.000	0.000
76	A	83	ARG	1	0.928	0.973	30.135	-0.118	-0.118	0.000	0.000	0.000	0.000
77	A	84	TYR	0	0.021	-0.001	26.170	0.007	0.007	0.000	0.000	0.000	0.000
78	A	85	GLU	-1	-0.820	-0.882	22.965	0.166	0.166	0.000	0.000	0.000	0.000
79	A	86	ALA	0	0.000	-0.014	24.813	0.012	0.012	0.000	0.000	0.000	0.000
80	A	87	PHE	0	0.009	0.005	22.013	-0.009	-0.009	0.000	0.000	0.000	0.000
81	A	88	GLY	0	0.032	0.024	25.125	-0.001	-0.001	0.000	0.000	0.000	0.000
82	A	89	GLY	0	0.015	-0.004	27.721	0.005	0.005	0.000	0.000	0.000	0.000
83	A	90	ILE	0	-0.028	-0.010	28.506	0.000	0.000	0.000	0.000	0.000	0.000
84	A	91	THR	0	0.012	0.004	32.198	-0.004	-0.004	0.000	0.000	0.000	0.000
85	A	92	LEU	0	-0.026	-0.011	34.752	0.002	0.002	0.000	0.000	0.000	0.000
86	A	93	THR	0	0.005	-0.012	38.534	-0.001	-0.001	0.000	0.000	0.000	0.000
87	A	94	ASN	0	-0.028	-0.024	40.229	-0.004	-0.004	0.000	0.000	0.000	0.000
88	A	95	SER	0	0.039	0.017	41.807	0.002	0.002	0.000	0.000	0.000	0.000
89	A	96	GLU	-1	-0.865	-0.912	42.579	0.029	0.029	0.000	0.000	0.000	0.000
90	A	97	LYS	1	0.807	0.905	38.808	-0.058	-0.058	0.000	0.000	0.000	0.000
91	A	98	LYS	1	0.835	0.898	40.975	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	99	GLU	-1	-0.897	-0.947	36.933	0.047	0.047	0.000	0.000	0.000	0.000
93	A	100	ILE	0	0.012	0.019	34.593	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	101	LYS	1	0.866	0.914	33.572	-0.034	-0.034	0.000	0.000	0.000	0.000
95	A	102	VAL	0	0.033	0.035	28.603	-0.004	-0.004	0.000	0.000	0.000	0.000
96	A	103	PRO	0	0.013	-0.008	29.889	0.005	0.005	0.000	0.000	0.000	0.000
97	A	104	VAL	0	-0.018	-0.003	23.922	0.000	0.000	0.000	0.000	0.000	0.000
98	A	105	ASN	0	-0.050	-0.038	25.103	0.003	0.003	0.000	0.000	0.000	0.000
99	A	106	VAL	0	-0.035	-0.013	19.901	-0.002	-0.002	0.000	0.000	0.000	0.000
100	A	107	TRP	0	0.022	0.012	19.695	-0.012	-0.012	0.000	0.000	0.000	0.000
101	A	108	ASP	-1	-0.799	-0.875	17.963	-0.007	-0.007	0.000	0.000	0.000	0.000
102	A	109	LYS	1	0.860	0.922	12.638	0.111	0.111	0.000	0.000	0.000	0.000
103	A	110	SER	0	-0.011	-0.003	17.413	-0.012	-0.012	0.000	0.000	0.000	0.000
104	A	111	LYS	1	0.798	0.886	19.955	0.061	0.061	0.000	0.000	0.000	0.000
105	A	112	GLN	0	0.031	0.030	22.254	0.009	0.009	0.000	0.000	0.000	0.000
106	A	113	GLN	0	-0.034	-0.026	22.307	-0.011	-0.011	0.000	0.000	0.000	0.000
107	A	114	PRO	0	-0.001	-0.008	25.496	-0.002	-0.002	0.000	0.000	0.000	0.000
108	A	115	PRO	0	0.035	0.014	27.638	0.005	0.005	0.000	0.000	0.000	0.000
109	A	116	MET	0	-0.052	-0.009	24.087	0.014	0.014	0.000	0.000	0.000	0.000
110	A	117	PHE	0	0.023	0.010	28.584	-0.004	-0.004	0.000	0.000	0.000	0.000
111	A	118	ILE	0	-0.016	0.009	25.988	0.009	0.009	0.000	0.000	0.000	0.000
112	A	119	THR	0	-0.009	-0.006	29.345	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	120	VAL	0	0.004	0.000	30.418	0.008	0.008	0.000	0.000	0.000	0.000
114	A	121	ASN	0	0.014	0.003	33.251	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	122	LYS	1	0.937	0.979	32.288	-0.077	-0.077	0.000	0.000	0.000	0.000
116	A	123	PRO	0	0.052	0.038	35.642	0.000	0.000	0.000	0.000	0.000	0.000
117	A	124	LYS	1	0.944	0.970	34.518	-0.033	-0.033	0.000	0.000	0.000	0.000
118	A	125	VAL	0	0.030	0.033	29.358	0.004	0.004	0.000	0.000	0.000	0.000
119	A	126	THR	0	0.039	0.009	27.580	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	127	ALA	0	0.058	0.022	23.889	0.002	0.002	0.000	0.000	0.000	0.000
121	A	128	GLN	0	0.018	-0.001	22.901	0.016	0.016	0.000	0.000	0.000	0.000
122	A	129	GLU	-1	-0.771	-0.869	23.748	0.090	0.090	0.000	0.000	0.000	0.000
123	A	130	VAL	0	0.007	0.009	24.264	0.005	0.005	0.000	0.000	0.000	0.000
124	A	131	ASP	-1	-0.730	-0.812	18.662	0.143	0.143	0.000	0.000	0.000	0.000
125	A	132	ILE	0	-0.006	-0.003	21.174	0.016	0.016	0.000	0.000	0.000	0.000
126	A	133	LYS	1	0.810	0.895	22.393	-0.072	-0.072	0.000	0.000	0.000	0.000
127	A	134	VAL	0	0.018	0.017	20.307	0.003	0.003	0.000	0.000	0.000	0.000
128	A	135	ARG	1	0.851	0.893	13.988	-0.196	-0.196	0.000	0.000	0.000	0.000
129	A	136	LYS	1	0.832	0.921	19.660	-0.169	-0.169	0.000	0.000	0.000	0.000
130	A	137	LEU	0	-0.034	-0.009	22.099	0.006	0.006	0.000	0.000	0.000	0.000
131	A	138	LEU	0	0.002	-0.009	17.221	-0.002	-0.002	0.000	0.000	0.000	0.000
132	A	139	ILE	0	-0.009	-0.002	16.677	0.014	0.014	0.000	0.000	0.000	0.000
133	A	140	LYS	1	0.925	0.962	18.780	-0.154	-0.154	0.000	0.000	0.000	0.000
134	A	141	LYS	1	0.891	0.958	22.123	-0.090	-0.090	0.000	0.000	0.000	0.000
135	A	142	TYR	0	0.017	-0.002	17.673	-0.023	-0.023	0.000	0.000	0.000	0.000
136	A	143	ASP	-1	-0.868	-0.908	16.555	0.411	0.411	0.000	0.000	0.000	0.000
137	A	144	ILE	0	-0.009	-0.019	13.406	0.057	0.057	0.000	0.000	0.000	0.000
138	A	145	TYR	0	-0.025	-0.033	11.095	0.084	0.084	0.000	0.000	0.000	0.000
139	A	146	ASN	0	-0.010	0.014	11.695	0.229	0.229	0.000	0.000	0.000	0.000
140	A	147	ASN	0	0.056	-0.018	9.072	0.542	0.542	0.000	0.000	0.000	0.000
141	A	148	ARG	1	0.908	0.977	11.142	-0.312	-0.312	0.000	0.000	0.000	0.000
142	A	149	GLU	-1	-0.834	-0.924	12.520	0.213	0.213	0.000	0.000	0.000	0.000
143	A	150	GLN	0	-0.088	-0.026	6.244	-0.230	-0.230	0.000	0.000	0.000	0.000
144	A	151	LYS	1	0.928	0.957	9.743	-0.277	-0.277	0.000	0.000	0.000	0.000
145	A	152	TYR	0	-0.057	-0.036	10.870	-0.160	-0.160	0.000	0.000	0.000	0.000
146	A	153	SER	0	0.025	-0.001	5.414	0.273	0.273	0.000	0.000	0.000	0.000
147	A	154	LYS	1	0.967	1.004	6.594	0.897	0.897	0.000	0.000	0.000	0.000
148	A	155	GLY	0	0.070	0.009	8.982	0.048	0.048	0.000	0.000	0.000	0.000
149	A	156	THR	0	0.014	0.025	12.339	-0.010	-0.010	0.000	0.000	0.000	0.000
150	A	157	VAL	0	-0.009	-0.008	15.168	0.007	0.007	0.000	0.000	0.000	0.000
151	A	158	THR	0	0.031	0.009	18.517	0.001	0.001	0.000	0.000	0.000	0.000
152	A	159	LEU	0	-0.048	-0.017	21.060	0.004	0.004	0.000	0.000	0.000	0.000
153	A	160	ASP	-1	-0.822	-0.905	24.406	-0.025	-0.025	0.000	0.000	0.000	0.000
154	A	161	LEU	0	0.002	-0.012	26.783	0.006	0.006	0.000	0.000	0.000	0.000
155	A	162	ASN	0	0.038	-0.002	29.770	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	163	SER	0	-0.070	-0.028	31.805	-0.001	-0.001	0.000	0.000	0.000	0.000
157	A	164	GLY	0	-0.009	0.003	30.986	-0.001	-0.001	0.000	0.000	0.000	0.000
158	A	165	LYS	1	0.863	0.919	26.024	-0.015	-0.015	0.000	0.000	0.000	0.000
159	A	166	ASP	-1	-0.853	-0.908	23.033	-0.031	-0.031	0.000	0.000	0.000	0.000
160	A	167	ILE	0	-0.066	-0.038	21.715	0.001	0.001	0.000	0.000	0.000	0.000
161	A	168	VAL	0	-0.026	-0.014	16.365	0.004	0.004	0.000	0.000	0.000	0.000
162	A	169	PHE	0	0.011	0.005	16.314	0.008	0.008	0.000	0.000	0.000	0.000
163	A	170	ASP	-1	-0.846	-0.921	9.799	-0.100	-0.100	0.000	0.000	0.000	0.000
164	A	171	LEU	0	-0.046	-0.026	12.450	0.042	0.042	0.000	0.000	0.000	0.000
165	A	172	TYR	0	-0.060	-0.046	7.172	0.141	0.141	0.000	0.000	0.000	0.000
166	A	173	TYR	0	0.020	0.042	7.386	-0.163	-0.163	0.000	0.000	0.000	0.000
167	A	174	PHE	0	0.015	-0.023	5.039	0.230	0.230	0.000	0.000	0.000	0.000
168	A	175	GLY	0	0.009	0.016	9.387	0.049	0.049	0.000	0.000	0.000	0.000
169	A	176	ASN	0	-0.055	-0.051	9.690	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	177	GLY	0	-0.005	0.001	10.438	0.052	0.052	0.000	0.000	0.000	0.000
171	A	178	ASP	-1	-0.853	-0.902	11.128	0.394	0.394	0.000	0.000	0.000	0.000
172	A	179	PHE	0	0.020	-0.029	14.876	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	180	ASN	0	-0.003	-0.008	17.021	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	181	SER	0	-0.003	0.007	14.037	-0.035	-0.035	0.000	0.000	0.000	0.000
175	A	182	MET	0	-0.070	-0.033	10.970	-0.019	-0.019	0.000	0.000	0.000	0.000
176	A	183	LEU	0	0.032	0.021	15.072	-0.021	-0.021	0.000	0.000	0.000	0.000
177	A	184	LYS	1	0.973	1.002	18.291	-0.150	-0.150	0.000	0.000	0.000	0.000
178	A	185	ILE	0	-0.020	-0.001	15.630	-0.018	-0.018	0.000	0.000	0.000	0.000
179	A	186	TYR	0	-0.007	-0.017	19.009	-0.008	-0.008	0.000	0.000	0.000	0.000
180	A	187	SER	0	-0.020	-0.013	22.251	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	188	ASN	0	0.017	0.012	24.206	0.003	0.003	0.000	0.000	0.000	0.000
182	A	189	ASN	0	-0.006	-0.013	26.132	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	190	GLU	-1	-0.867	-0.919	25.352	0.027	0.027	0.000	0.000	0.000	0.000
184	A	191	ARG	1	0.734	0.826	27.931	-0.045	-0.045	0.000	0.000	0.000	0.000
185	A	192	ILE	0	0.005	0.012	27.657	-0.005	-0.005	0.000	0.000	0.000	0.000
186	A	193	ASP	-1	-0.847	-0.919	31.447	0.027	0.027	0.000	0.000	0.000	0.000
187	A	194	SER	0	0.003	-0.040	32.719	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	195	THR	0	-0.075	-0.032	33.390	0.000	0.000	0.000	0.000	0.000	0.000
189	A	196	GLN	0	-0.084	-0.043	34.264	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	197	PHE	0	-0.019	-0.011	26.894	0.000	0.000	0.000	0.000	0.000	0.000
191	A	198	HIS	0	-0.067	-0.015	26.947	0.009	0.009	0.000	0.000	0.000	0.000
192	A	199	VAL	0	-0.014	-0.022	22.810	0.001	0.001	0.000	0.000	0.000	0.000
193	A	200	ASP	-1	-0.786	-0.860	22.401	-0.026	-0.026	0.000	0.000	0.000	0.000
194	A	201	VAL	0	-0.025	-0.031	17.877	0.005	0.005	0.000	0.000	0.000	0.000
195	A	202	SER	0	-0.019	0.001	16.363	-0.015	-0.015	0.000	0.000	0.000	0.000
196	A	203	ILE	0	0.014	0.019	13.805	0.009	0.009	0.000	0.000	0.000	0.000
197	A	204	SER	0	0.012	0.004	10.682	-0.057	-0.057	0.000	0.000	0.000	0.000

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