FMO DATABASE

FMODB ID: LL889

Calculation Name: 2AP3-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2AP3

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

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	197
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2034728.795421
FMO2-HF: Nuclear repulsion	1956292.766208
FMO2-HF: Total energy	-78436.029213
FMO2-MP2: Total energy	-78670.101992

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:ALA )

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

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.
93.63	98.527	0.916	-2.351	-3.463	-0.018

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.875 / q_NPA : 0.930

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	MET	0	0.029	0.006	3.763	-1.160	0.010	0.010	-0.485	-0.696	0.000
4	A	4	GLY	0	0.015	0.020	2.955	4.248	5.005	0.061	-0.325	-0.494	-0.001
5	A	5	ILE	0	-0.045	-0.018	3.124	6.600	7.741	0.203	-0.412	-0.932	-0.004
6	A	6	GLN	0	0.010	0.009	2.704	-7.798	-5.969	0.642	-1.129	-1.341	-0.013
7	A	7	ARG	1	0.916	0.944	5.450	33.833	33.833	0.000	0.000	0.000	0.000
8	A	8	PRO	0	0.008	0.000	8.157	-1.442	-1.442	0.000	0.000	0.000	0.000
9	A	9	THR	0	0.087	0.056	8.703	0.246	0.246	0.000	0.000	0.000	0.000
10	A	10	SER	0	0.112	0.043	10.941	0.903	0.903	0.000	0.000	0.000	0.000
11	A	11	THR	0	0.035	0.021	13.810	1.011	1.011	0.000	0.000	0.000	0.000
12	A	12	THR	0	-0.030	-0.026	12.774	1.253	1.253	0.000	0.000	0.000	0.000
13	A	13	THR	0	-0.006	-0.009	14.216	1.135	1.135	0.000	0.000	0.000	0.000
14	A	14	ASP	-1	-0.740	-0.867	16.671	-14.503	-14.503	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.976	0.989	16.684	18.168	18.168	0.000	0.000	0.000	0.000
16	A	16	LYS	1	0.849	0.927	18.630	15.384	15.384	0.000	0.000	0.000	0.000
17	A	17	GLU	-1	-0.814	-0.896	20.739	-12.080	-12.080	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.066	0.022	22.354	0.592	0.592	0.000	0.000	0.000	0.000
19	A	19	LYS	1	0.919	0.964	19.887	14.999	14.999	0.000	0.000	0.000	0.000
20	A	20	ALA	0	-0.029	-0.012	25.196	0.469	0.469	0.000	0.000	0.000	0.000
21	A	21	TYR	0	-0.030	-0.050	27.063	0.391	0.391	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.030	0.001	27.703	0.461	0.461	0.000	0.000	0.000	0.000
23	A	23	LYS	1	0.949	0.989	29.187	10.685	10.685	0.000	0.000	0.000	0.000
24	A	24	GLN	0	-0.023	-0.030	30.140	0.408	0.408	0.000	0.000	0.000	0.000
25	A	25	VAL	0	0.001	0.000	33.160	0.337	0.337	0.000	0.000	0.000	0.000
26	A	26	ASP	-1	-0.880	-0.955	33.975	-8.741	-8.741	0.000	0.000	0.000	0.000
27	A	27	LYS	1	0.850	0.943	35.433	8.226	8.226	0.000	0.000	0.000	0.000
28	A	28	ILE	0	0.012	0.013	37.211	0.241	0.241	0.000	0.000	0.000	0.000
29	A	29	LYS	1	0.913	0.960	38.805	8.050	8.050	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.932	-0.968	38.213	-8.003	-8.003	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.904	-0.947	41.277	-7.403	-7.403	0.000	0.000	0.000	0.000
32	A	32	GLU	-1	-0.822	-0.857	43.482	-7.021	-7.021	0.000	0.000	0.000	0.000
33	A	33	GLU	-1	-0.964	-0.968	45.315	-6.378	-6.378	0.000	0.000	0.000	0.000
34	A	34	PRO	0	0.020	-0.007	46.911	0.170	0.170	0.000	0.000	0.000	0.000
35	A	35	ILE	0	0.034	0.020	47.884	0.167	0.167	0.000	0.000	0.000	0.000
36	A	36	LYS	1	0.924	0.957	47.767	6.681	6.681	0.000	0.000	0.000	0.000
37	A	37	THR	0	-0.029	-0.009	51.342	0.159	0.159	0.000	0.000	0.000	0.000
38	A	38	VAL	0	0.023	0.019	53.794	0.139	0.139	0.000	0.000	0.000	0.000
39	A	39	GLY	0	0.016	0.012	54.440	0.120	0.120	0.000	0.000	0.000	0.000
40	A	40	LYS	1	0.940	0.963	52.857	6.083	6.083	0.000	0.000	0.000	0.000
41	A	41	LYS	1	0.935	0.978	57.516	5.592	5.592	0.000	0.000	0.000	0.000
42	A	42	ILE	0	0.027	0.006	58.215	0.117	0.117	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.038	0.028	59.532	0.094	0.094	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.944	-0.978	61.387	-5.005	-5.005	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.079	-0.035	63.147	0.121	0.121	0.000	0.000	0.000	0.000
46	A	46	ASP	-1	-0.872	-0.939	62.759	-4.987	-4.987	0.000	0.000	0.000	0.000
47	A	47	GLU	-1	-0.864	-0.921	64.890	-4.778	-4.778	0.000	0.000	0.000	0.000
48	A	48	LYS	1	0.908	0.943	66.816	4.876	4.876	0.000	0.000	0.000	0.000
49	A	49	LYS	1	0.942	0.990	68.783	4.691	4.691	0.000	0.000	0.000	0.000
50	A	50	LYS	1	0.848	0.907	65.767	4.936	4.936	0.000	0.000	0.000	0.000
51	A	51	LYS	1	0.946	0.975	70.838	4.600	4.600	0.000	0.000	0.000	0.000
52	A	52	LEU	0	0.022	0.021	73.736	0.054	0.054	0.000	0.000	0.000	0.000
53	A	53	THR	0	-0.075	-0.044	74.378	0.044	0.044	0.000	0.000	0.000	0.000
54	A	54	GLU	-1	-0.941	-0.963	77.029	-3.932	-3.932	0.000	0.000	0.000	0.000
55	A	55	ASP	-1	-0.847	-0.938	79.723	-3.956	-3.956	0.000	0.000	0.000	0.000
56	A	56	VAL	0	-0.075	-0.030	78.363	0.050	0.050	0.000	0.000	0.000	0.000
57	A	57	ASN	0	-0.008	-0.008	80.777	0.034	0.034	0.000	0.000	0.000	0.000
58	A	58	SER	0	0.027	0.017	83.830	0.077	0.077	0.000	0.000	0.000	0.000
59	A	59	LYS	1	0.958	0.960	85.904	3.541	3.541	0.000	0.000	0.000	0.000
60	A	60	ASP	-1	-0.820	-0.887	88.060	-3.598	-3.598	0.000	0.000	0.000	0.000
61	A	61	THR	0	0.046	-0.006	87.658	-0.037	-0.037	0.000	0.000	0.000	0.000
62	A	62	ALA	0	-0.022	-0.003	87.253	-0.040	-0.040	0.000	0.000	0.000	0.000
63	A	63	VAL	0	-0.021	0.009	83.317	-0.051	-0.051	0.000	0.000	0.000	0.000
64	A	64	ARG	1	0.898	0.946	82.948	3.698	3.698	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.008	0.004	82.453	-0.051	-0.051	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.854	0.898	77.934	4.072	4.072	0.000	0.000	0.000	0.000
67	A	67	ALA	0	0.061	0.045	78.604	-0.066	-0.066	0.000	0.000	0.000	0.000
68	A	68	VAL	0	-0.007	-0.005	77.554	-0.075	-0.075	0.000	0.000	0.000	0.000
69	A	69	LYS	1	0.888	0.926	77.357	3.872	3.872	0.000	0.000	0.000	0.000
70	A	70	ASP	-1	-0.812	-0.883	75.208	-4.264	-4.264	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.040	-0.021	73.155	-0.099	-0.099	0.000	0.000	0.000	0.000
72	A	72	ILE	0	-0.078	-0.032	72.388	-0.070	-0.070	0.000	0.000	0.000	0.000
73	A	73	LYS	1	0.916	0.963	70.437	4.480	4.480	0.000	0.000	0.000	0.000
74	A	74	ASN	0	0.007	0.005	68.334	-0.101	-0.101	0.000	0.000	0.000	0.000
75	A	75	ALA	0	-0.017	-0.010	67.722	-0.090	-0.090	0.000	0.000	0.000	0.000
76	A	76	ASP	-1	-0.810	-0.892	66.779	-4.648	-4.648	0.000	0.000	0.000	0.000
77	A	77	ASP	-1	-0.875	-0.936	65.979	-4.784	-4.784	0.000	0.000	0.000	0.000
78	A	78	ARG	1	0.820	0.909	63.301	4.755	4.755	0.000	0.000	0.000	0.000
79	A	79	LEU	0	-0.038	-0.017	61.924	-0.110	-0.110	0.000	0.000	0.000	0.000
80	A	80	LYS	1	0.843	0.908	61.408	4.967	4.967	0.000	0.000	0.000	0.000
81	A	81	GLU	-1	-0.832	-0.923	58.084	-5.553	-5.553	0.000	0.000	0.000	0.000
82	A	82	PHE	0	-0.019	-0.021	55.536	-0.111	-0.111	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.774	-0.856	56.528	-5.317	-5.317	0.000	0.000	0.000	0.000
84	A	84	LYS	1	0.870	0.935	54.673	5.377	5.377	0.000	0.000	0.000	0.000
85	A	85	GLU	-1	-0.856	-0.918	51.708	-6.166	-6.166	0.000	0.000	0.000	0.000
86	A	86	GLU	-1	-0.846	-0.927	51.591	-5.691	-5.691	0.000	0.000	0.000	0.000
87	A	87	ASP	-1	-0.908	-0.958	51.761	-5.904	-5.904	0.000	0.000	0.000	0.000
88	A	88	ALA	0	-0.045	-0.018	48.609	-0.145	-0.145	0.000	0.000	0.000	0.000
89	A	89	ILE	0	0.010	-0.001	46.850	-0.212	-0.212	0.000	0.000	0.000	0.000
90	A	90	LYS	1	0.965	0.993	46.885	6.094	6.094	0.000	0.000	0.000	0.000
91	A	91	LYS	1	0.940	0.967	44.684	6.878	6.878	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.007	-0.057	43.162	-0.223	-0.223	0.000	0.000	0.000	0.000
93	A	93	GLU	-1	-0.902	-0.958	42.126	-7.059	-7.059	0.000	0.000	0.000	0.000
94	A	94	GLN	0	-0.083	-0.057	42.443	-0.005	-0.005	0.000	0.000	0.000	0.000
95	A	95	ASP	-1	-0.905	-0.951	39.761	-7.631	-7.631	0.000	0.000	0.000	0.000
96	A	96	PHE	0	-0.036	-0.017	36.884	-0.227	-0.227	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.890	0.948	37.281	6.907	6.907	0.000	0.000	0.000	0.000
98	A	98	LYS	1	0.898	0.961	36.856	8.004	8.004	0.000	0.000	0.000	0.000
99	A	99	ALA	0	0.019	0.034	33.376	-0.266	-0.266	0.000	0.000	0.000	0.000
100	A	100	LYS	1	0.866	0.901	30.677	9.588	9.588	0.000	0.000	0.000	0.000
101	A	101	SER	0	0.032	0.019	29.520	0.014	0.014	0.000	0.000	0.000	0.000
102	A	102	HIS	0	-0.094	-0.041	26.017	0.101	0.101	0.000	0.000	0.000	0.000
103	A	103	VAL	0	-0.022	-0.013	26.894	-0.170	-0.170	0.000	0.000	0.000	0.000
104	A	104	ASP	-1	-0.914	-0.946	26.920	-10.174	-10.174	0.000	0.000	0.000	0.000
105	A	105	ASN	0	-0.032	-0.018	23.165	-0.095	-0.095	0.000	0.000	0.000	0.000
106	A	106	ILE	0	-0.076	-0.014	21.818	-0.631	-0.631	0.000	0.000	0.000	0.000
107	A	107	ASP	-1	-0.919	-0.957	18.339	-15.721	-15.721	0.000	0.000	0.000	0.000
108	A	108	ASN	0	0.038	0.020	19.502	0.903	0.903	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.780	-0.889	21.135	-12.174	-12.174	0.000	0.000	0.000	0.000
110	A	110	VAL	0	-0.028	-0.013	23.885	0.605	0.605	0.000	0.000	0.000	0.000
111	A	111	LYS	1	0.790	0.867	22.142	12.623	12.623	0.000	0.000	0.000	0.000
112	A	112	ARG	1	0.787	0.873	23.922	12.616	12.616	0.000	0.000	0.000	0.000
113	A	113	LYS	1	0.903	0.943	26.592	10.644	10.644	0.000	0.000	0.000	0.000
114	A	114	GLU	-1	-0.790	-0.886	27.181	-11.010	-11.010	0.000	0.000	0.000	0.000
115	A	115	VAL	0	0.007	0.004	27.163	0.334	0.334	0.000	0.000	0.000	0.000
116	A	116	LYS	1	0.922	0.956	30.188	10.232	10.232	0.000	0.000	0.000	0.000
117	A	117	GLN	0	0.016	0.028	32.793	0.362	0.362	0.000	0.000	0.000	0.000
118	A	118	LEU	0	0.010	-0.002	32.013	0.330	0.330	0.000	0.000	0.000	0.000
119	A	119	ASP	-1	-0.820	-0.905	33.704	-8.892	-8.892	0.000	0.000	0.000	0.000
120	A	120	ASP	-1	-0.948	-0.972	36.000	-8.060	-8.060	0.000	0.000	0.000	0.000
121	A	121	VAL	0	-0.069	-0.030	38.087	0.321	0.321	0.000	0.000	0.000	0.000
122	A	122	LEU	0	-0.017	-0.008	36.236	0.251	0.251	0.000	0.000	0.000	0.000
123	A	123	LYS	1	0.926	0.966	37.524	8.418	8.418	0.000	0.000	0.000	0.000
124	A	124	GLU	-1	-0.909	-0.956	42.084	-6.585	-6.585	0.000	0.000	0.000	0.000
125	A	125	LYS	1	0.838	0.917	42.561	7.537	7.537	0.000	0.000	0.000	0.000
126	A	126	TYR	0	-0.002	-0.016	41.151	0.124	0.124	0.000	0.000	0.000	0.000
127	A	127	LYS	1	0.956	0.993	46.233	6.568	6.568	0.000	0.000	0.000	0.000
128	A	128	LEU	0	-0.011	-0.020	47.291	0.183	0.183	0.000	0.000	0.000	0.000
129	A	129	HIS	0	-0.065	-0.039	48.789	0.128	0.128	0.000	0.000	0.000	0.000
130	A	130	SER	0	0.041	0.031	50.521	0.173	0.173	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.957	-0.973	52.639	-5.836	-5.836	0.000	0.000	0.000	0.000
132	A	132	TYR	0	-0.026	-0.027	53.017	0.188	0.188	0.000	0.000	0.000	0.000
133	A	133	ALA	0	0.045	0.022	54.491	0.138	0.138	0.000	0.000	0.000	0.000
134	A	134	LYS	1	0.906	0.958	56.258	5.415	5.415	0.000	0.000	0.000	0.000
135	A	135	ALA	0	-0.044	-0.030	58.163	0.137	0.137	0.000	0.000	0.000	0.000
136	A	136	TYR	0	0.049	0.025	58.476	0.126	0.126	0.000	0.000	0.000	0.000
137	A	137	LYS	1	0.903	0.930	58.622	5.550	5.550	0.000	0.000	0.000	0.000
138	A	138	LYS	1	0.856	0.945	62.262	4.969	4.969	0.000	0.000	0.000	0.000
139	A	139	ALA	0	0.042	0.023	63.605	0.104	0.104	0.000	0.000	0.000	0.000
140	A	140	VAL	0	0.050	0.058	63.534	0.109	0.109	0.000	0.000	0.000	0.000
141	A	141	ASN	0	-0.007	-0.019	65.196	0.163	0.163	0.000	0.000	0.000	0.000
142	A	142	SER	0	-0.089	-0.057	68.051	0.091	0.091	0.000	0.000	0.000	0.000
143	A	143	GLU	-1	-0.761	-0.881	67.839	-4.693	-4.693	0.000	0.000	0.000	0.000
144	A	144	LYS	1	0.884	0.928	70.382	4.609	4.609	0.000	0.000	0.000	0.000
145	A	145	THR	0	-0.087	-0.043	72.109	0.085	0.085	0.000	0.000	0.000	0.000
146	A	146	LEU	0	-0.001	0.006	74.090	0.075	0.075	0.000	0.000	0.000	0.000
147	A	147	PHE	0	0.052	0.006	71.627	0.058	0.058	0.000	0.000	0.000	0.000
148	A	148	LYS	1	0.951	0.961	75.288	4.281	4.281	0.000	0.000	0.000	0.000
149	A	149	TYR	0	-0.015	0.008	78.128	0.049	0.049	0.000	0.000	0.000	0.000
150	A	150	LEU	0	0.023	0.006	78.780	0.055	0.055	0.000	0.000	0.000	0.000
151	A	151	ASN	0	-0.039	0.001	80.314	0.063	0.063	0.000	0.000	0.000	0.000
152	A	152	GLN	0	-0.045	-0.016	82.326	-0.011	-0.011	0.000	0.000	0.000	0.000
153	A	153	ASN	0	0.009	-0.003	85.186	-0.022	-0.022	0.000	0.000	0.000	0.000
154	A	154	ASP	-1	-0.888	-0.941	88.084	-3.545	-3.545	0.000	0.000	0.000	0.000
155	A	155	ALA	0	-0.050	-0.005	84.216	-0.019	-0.019	0.000	0.000	0.000	0.000
156	A	156	THR	0	0.064	0.016	85.583	0.016	0.016	0.000	0.000	0.000	0.000
157	A	157	GLN	0	0.028	-0.009	82.131	-0.022	-0.022	0.000	0.000	0.000	0.000
158	A	158	GLN	0	0.019	0.016	83.171	-0.027	-0.027	0.000	0.000	0.000	0.000
159	A	159	GLY	0	0.049	0.022	82.377	-0.052	-0.052	0.000	0.000	0.000	0.000
160	A	160	VAL	0	0.021	0.001	79.200	-0.073	-0.073	0.000	0.000	0.000	0.000
161	A	161	ASN	0	0.024	0.012	78.489	-0.094	-0.094	0.000	0.000	0.000	0.000
162	A	162	GLU	-1	-0.978	-0.992	77.749	-4.095	-4.095	0.000	0.000	0.000	0.000
163	A	163	LYS	1	0.924	0.948	75.904	4.023	4.023	0.000	0.000	0.000	0.000
164	A	164	SER	0	0.019	0.011	74.139	-0.086	-0.086	0.000	0.000	0.000	0.000
165	A	165	LYS	1	0.966	1.010	72.962	4.102	4.102	0.000	0.000	0.000	0.000
166	A	166	ALA	0	-0.027	-0.010	71.448	-0.076	-0.076	0.000	0.000	0.000	0.000
167	A	167	ILE	0	0.004	0.015	69.064	-0.091	-0.091	0.000	0.000	0.000	0.000
168	A	168	GLU	-1	-0.903	-0.954	68.133	-4.572	-4.572	0.000	0.000	0.000	0.000
169	A	169	GLN	0	-0.046	-0.025	66.266	-0.169	-0.169	0.000	0.000	0.000	0.000
170	A	170	ASN	0	-0.038	-0.045	65.284	-0.122	-0.122	0.000	0.000	0.000	0.000
171	A	171	TYR	0	0.017	-0.008	63.227	-0.143	-0.143	0.000	0.000	0.000	0.000
172	A	172	LYS	1	0.917	0.974	62.657	4.676	4.676	0.000	0.000	0.000	0.000
173	A	173	LYS	1	0.968	0.983	61.356	4.955	4.955	0.000	0.000	0.000	0.000
174	A	174	LEU	0	0.002	0.007	57.981	-0.106	-0.106	0.000	0.000	0.000	0.000
175	A	175	LYS	1	0.891	0.946	57.778	5.431	5.431	0.000	0.000	0.000	0.000
176	A	176	GLU	-1	-0.957	-0.969	56.919	-5.450	-5.450	0.000	0.000	0.000	0.000
177	A	177	VAL	0	-0.017	-0.015	53.994	-0.129	-0.129	0.000	0.000	0.000	0.000
178	A	178	SER	0	0.026	0.014	53.268	-0.186	-0.186	0.000	0.000	0.000	0.000
179	A	179	ASP	-1	-0.837	-0.917	52.447	-5.931	-5.931	0.000	0.000	0.000	0.000
180	A	180	LYS	1	0.880	0.934	50.677	5.749	5.749	0.000	0.000	0.000	0.000
181	A	181	TYR	0	0.052	0.026	47.418	-0.213	-0.213	0.000	0.000	0.000	0.000
182	A	182	THR	0	0.027	0.002	47.633	-0.176	-0.176	0.000	0.000	0.000	0.000
183	A	183	LYS	1	0.916	0.952	46.735	6.293	6.293	0.000	0.000	0.000	0.000
184	A	184	VAL	0	0.007	0.023	43.473	-0.192	-0.192	0.000	0.000	0.000	0.000
185	A	185	LEU	0	-0.018	-0.002	42.822	-0.238	-0.238	0.000	0.000	0.000	0.000
186	A	186	ASN	0	-0.002	-0.004	41.967	-0.250	-0.250	0.000	0.000	0.000	0.000
187	A	187	LYS	1	0.898	0.963	39.857	7.458	7.458	0.000	0.000	0.000	0.000
188	A	188	VAL	0	0.038	0.008	37.936	-0.245	-0.245	0.000	0.000	0.000	0.000
189	A	189	GLN	0	-0.012	-0.011	35.390	-0.425	-0.425	0.000	0.000	0.000	0.000
190	A	190	LYS	1	0.966	0.984	35.789	8.051	8.051	0.000	0.000	0.000	0.000
191	A	191	GLU	-1	-0.807	-0.915	34.308	-9.004	-9.004	0.000	0.000	0.000	0.000
192	A	192	LYS	1	0.882	0.952	32.324	8.403	8.403	0.000	0.000	0.000	0.000
193	A	193	GLN	0	-0.033	-0.011	30.919	-0.163	-0.163	0.000	0.000	0.000	0.000
194	A	194	ASP	-1	-0.885	-0.922	29.980	-10.090	-10.090	0.000	0.000	0.000	0.000
195	A	195	VAL	0	-0.032	-0.018	27.721	-0.504	-0.504	0.000	0.000	0.000	0.000
196	A	196	ASP	-1	-1.010	-0.993	26.419	-12.221	-12.221	0.000	0.000	0.000	0.000
197	A	197	NME	0	-0.047	-0.004	25.655	-0.373	-0.373	0.000	0.000	0.000	0.000

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