FMO DATABASE

FMODB ID: LJM49

Calculation Name: 2X36-A-Xray320

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2X36

Chain ID: A

ChEMBL ID:

UniProt ID: P36776

Base Structure: X-ray

Registration Date: 2021-09-07

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	194
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2032532.690493
FMO2-HF: Nuclear repulsion	1959413.31964
FMO2-HF: Total energy	-73119.370853
FMO2-MP2: Total energy	-73329.948316

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:755:ACE )

Summations of interaction energy for fragment #1(A:755:ACE )

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.
0.625	1.732	0.004	-0.439	-0.67	-0.001

Interaction energy analysis for fragmet #1(A:755:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.005 / q_NPA : -0.011

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	757	TYR	0	-0.001	0.005	3.863	0.947	1.775	-0.004	-0.376	-0.448	-0.001
4	A	758	ASP	-1	-0.924	-0.947	4.922	0.306	0.411	0.000	-0.006	-0.099	0.000
5	A	759	VAL	0	-0.024	-0.029	7.269	0.097	0.097	0.000	0.000	0.000	0.000
6	A	760	THR	0	-0.041	-0.011	8.756	-0.104	-0.104	0.000	0.000	0.000	0.000
7	A	761	PRO	0	-0.009	0.012	10.797	0.077	0.077	0.000	0.000	0.000	0.000
8	A	762	PRO	0	0.044	-0.008	13.985	0.003	0.003	0.000	0.000	0.000	0.000
9	A	763	GLY	0	-0.008	-0.002	15.749	-0.030	-0.030	0.000	0.000	0.000	0.000
10	A	764	VAL	0	-0.013	-0.016	9.989	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	765	VAL	0	-0.004	-0.003	11.477	0.039	0.039	0.000	0.000	0.000	0.000
12	A	766	MET	0	0.009	0.039	6.419	-0.034	-0.034	0.000	0.000	0.000	0.000
13	A	767	GLY	0	0.024	0.002	9.187	0.066	0.066	0.000	0.000	0.000	0.000
14	A	768	LEU	0	-0.086	-0.030	9.696	0.026	0.026	0.000	0.000	0.000	0.000
15	A	769	ALA	0	0.024	0.007	11.420	-0.029	-0.029	0.000	0.000	0.000	0.000
16	A	770	TRP	0	0.004	-0.002	13.342	0.042	0.042	0.000	0.000	0.000	0.000
17	A	771	THR	0	-0.026	-0.013	12.487	-0.025	-0.025	0.000	0.000	0.000	0.000
18	A	772	ALA	0	-0.010	-0.020	15.487	0.011	0.011	0.000	0.000	0.000	0.000
19	A	773	MET	0	0.014	0.000	14.216	-0.001	-0.001	0.000	0.000	0.000	0.000
20	A	774	GLY	0	0.024	0.015	14.798	0.025	0.025	0.000	0.000	0.000	0.000
21	A	775	GLY	0	0.024	0.037	12.681	-0.035	-0.035	0.000	0.000	0.000	0.000
22	A	776	SER	0	-0.080	-0.056	8.133	0.051	0.051	0.000	0.000	0.000	0.000
23	A	777	THR	0	0.000	0.018	5.062	0.093	0.093	0.000	0.000	0.000	0.000
24	A	778	LEU	0	-0.024	-0.016	6.171	-0.004	-0.004	0.000	0.000	0.000	0.000
25	A	779	PHE	0	0.067	0.015	3.619	-0.335	-0.228	0.008	-0.048	-0.065	0.000
26	A	780	VAL	0	-0.046	-0.013	8.506	0.012	0.012	0.000	0.000	0.000	0.000
27	A	781	GLU	-1	-0.881	-0.942	11.147	-0.744	-0.744	0.000	0.000	0.000	0.000
28	A	782	THR	0	-0.021	0.001	13.724	0.061	0.061	0.000	0.000	0.000	0.000
29	A	783	SER	0	0.017	-0.009	17.183	-0.024	-0.024	0.000	0.000	0.000	0.000
30	A	784	LEU	0	-0.037	-0.003	19.732	0.015	0.015	0.000	0.000	0.000	0.000
31	A	785	ARG	1	0.972	0.991	22.762	0.130	0.130	0.000	0.000	0.000	0.000
32	A	786	ARG	1	0.875	0.946	25.124	0.111	0.111	0.000	0.000	0.000	0.000
33	A	787	PRO	0	0.021	0.023	27.891	-0.005	-0.005	0.000	0.000	0.000	0.000
34	A	788	GLN	0	-0.016	-0.029	29.880	0.003	0.003	0.000	0.000	0.000	0.000
35	A	789	NME	0	0.041	0.044	30.893	0.004	0.004	0.000	0.000	0.000	0.000
36	A	796	ACE	0	-0.080	-0.052	37.145	0.000	0.000	0.000	0.000	0.000	0.000
37	A	797	ASP	-1	-0.887	-0.956	34.848	-0.055	-0.055	0.000	0.000	0.000	0.000
38	A	798	GLY	0	-0.015	0.003	30.628	-0.003	-0.003	0.000	0.000	0.000	0.000
39	A	799	SER	0	-0.130	-0.115	29.059	0.002	0.002	0.000	0.000	0.000	0.000
40	A	800	LEU	0	0.005	0.003	22.205	-0.007	-0.007	0.000	0.000	0.000	0.000
41	A	801	GLU	-1	-0.941	-0.962	23.457	-0.144	-0.144	0.000	0.000	0.000	0.000
42	A	802	VAL	0	0.006	-0.005	20.364	-0.015	-0.015	0.000	0.000	0.000	0.000
43	A	803	THR	0	-0.008	-0.005	17.836	0.014	0.014	0.000	0.000	0.000	0.000
44	A	804	GLY	0	0.057	0.017	16.721	-0.017	-0.017	0.000	0.000	0.000	0.000
45	A	805	GLN	0	-0.082	-0.027	17.650	0.021	0.021	0.000	0.000	0.000	0.000
46	A	806	LEU	0	0.031	0.036	18.789	0.017	0.017	0.000	0.000	0.000	0.000
47	A	807	GLY	0	0.036	-0.001	22.040	0.006	0.006	0.000	0.000	0.000	0.000
48	A	808	GLU	-1	-0.851	-0.959	25.196	-0.069	-0.069	0.000	0.000	0.000	0.000
49	A	809	VAL	0	-0.015	-0.004	25.305	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	810	MET	0	0.020	0.032	18.764	0.006	0.006	0.000	0.000	0.000	0.000
51	A	811	LYS	1	0.897	0.977	23.254	0.086	0.086	0.000	0.000	0.000	0.000
52	A	812	GLU	-1	-0.860	-0.913	24.994	-0.056	-0.056	0.000	0.000	0.000	0.000
53	A	813	SER	0	-0.015	-0.022	22.332	0.001	0.001	0.000	0.000	0.000	0.000
54	A	814	ALA	0	0.020	-0.003	21.592	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	815	ARG	1	0.877	0.925	23.005	0.067	0.067	0.000	0.000	0.000	0.000
56	A	816	ILE	0	0.012	0.025	25.765	0.003	0.003	0.000	0.000	0.000	0.000
57	A	817	ALA	0	0.036	0.016	22.028	0.003	0.003	0.000	0.000	0.000	0.000
58	A	818	TYR	0	0.009	0.006	24.036	0.003	0.003	0.000	0.000	0.000	0.000
59	A	819	THR	0	-0.002	-0.009	25.392	0.003	0.003	0.000	0.000	0.000	0.000
60	A	820	PHE	0	-0.016	0.021	25.304	0.005	0.005	0.000	0.000	0.000	0.000
61	A	821	ALA	0	0.024	-0.009	23.747	0.003	0.003	0.000	0.000	0.000	0.000
62	A	822	ARG	1	0.910	0.965	25.807	0.072	0.072	0.000	0.000	0.000	0.000
63	A	823	ALA	0	-0.024	-0.015	28.801	0.003	0.003	0.000	0.000	0.000	0.000
64	A	824	PHE	0	-0.027	-0.010	26.145	0.005	0.005	0.000	0.000	0.000	0.000
65	A	825	LEU	0	0.021	0.007	26.267	0.002	0.002	0.000	0.000	0.000	0.000
66	A	826	MET	0	0.007	-0.001	29.035	0.003	0.003	0.000	0.000	0.000	0.000
67	A	827	GLN	0	-0.038	-0.009	32.221	0.005	0.005	0.000	0.000	0.000	0.000
68	A	828	HIS	0	-0.023	-0.006	27.146	0.005	0.005	0.000	0.000	0.000	0.000
69	A	829	ALA	0	-0.008	0.001	29.530	0.001	0.001	0.000	0.000	0.000	0.000
70	A	830	PRO	0	0.002	-0.001	31.442	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	831	ALA	0	-0.053	-0.016	34.073	0.000	0.000	0.000	0.000	0.000	0.000
72	A	832	ASN	0	-0.055	-0.040	27.192	-0.005	-0.005	0.000	0.000	0.000	0.000
73	A	833	ASP	-1	-0.837	-0.923	31.349	-0.064	-0.064	0.000	0.000	0.000	0.000
74	A	834	TYR	0	0.035	0.033	23.289	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	835	LEU	0	-0.006	-0.011	24.200	-0.006	-0.006	0.000	0.000	0.000	0.000
76	A	836	VAL	0	-0.056	-0.025	28.087	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	837	THR	0	0.028	0.024	31.473	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	838	SER	0	0.004	-0.007	27.158	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	839	HIS	0	-0.009	0.048	27.685	-0.002	-0.002	0.000	0.000	0.000	0.000
80	A	840	ILE	0	-0.038	-0.018	21.668	-0.011	-0.011	0.000	0.000	0.000	0.000
81	A	841	HIS	0	0.002	-0.019	19.382	0.018	0.018	0.000	0.000	0.000	0.000
82	A	842	LEU	0	-0.022	-0.028	17.203	-0.013	-0.013	0.000	0.000	0.000	0.000
83	A	843	HIS	0	0.025	0.037	13.160	0.067	0.067	0.000	0.000	0.000	0.000
84	A	844	VAL	0	0.008	-0.006	14.659	-0.023	-0.023	0.000	0.000	0.000	0.000
85	A	845	PRO	0	-0.041	0.005	10.538	0.019	0.019	0.000	0.000	0.000	0.000
86	A	846	GLU	-1	-0.877	-0.966	12.872	-0.124	-0.124	0.000	0.000	0.000	0.000
87	A	847	GLY	0	-0.001	-0.021	11.901	-0.024	-0.024	0.000	0.000	0.000	0.000
88	A	848	ALA	0	-0.007	0.012	13.495	0.036	0.036	0.000	0.000	0.000	0.000
89	A	849	THR	0	0.004	-0.009	15.901	-0.014	-0.014	0.000	0.000	0.000	0.000
90	A	850	PRO	0	0.008	-0.020	19.332	-0.003	-0.003	0.000	0.000	0.000	0.000
91	A	851	LYS	1	0.885	0.934	22.265	0.003	0.003	0.000	0.000	0.000	0.000
92	A	852	ASP	-1	-0.729	-0.839	17.006	0.028	0.028	0.000	0.000	0.000	0.000
93	A	853	GLY	0	-0.008	0.012	18.738	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	854	PRO	0	0.069	0.003	19.454	-0.011	-0.011	0.000	0.000	0.000	0.000
95	A	855	SER	0	-0.035	-0.008	18.070	-0.001	-0.001	0.000	0.000	0.000	0.000
96	A	856	ALA	0	0.027	0.011	16.079	0.005	0.005	0.000	0.000	0.000	0.000
97	A	857	GLY	0	0.031	0.029	17.247	-0.017	-0.017	0.000	0.000	0.000	0.000
98	A	858	CYS	0	0.061	0.035	18.569	-0.012	-0.012	0.000	0.000	0.000	0.000
99	A	859	THR	0	0.050	0.038	13.145	0.000	0.000	0.000	0.000	0.000	0.000
100	A	860	ILE	0	0.026	0.004	16.128	-0.026	-0.026	0.000	0.000	0.000	0.000
101	A	861	VAL	0	-0.054	-0.012	17.993	-0.010	-0.010	0.000	0.000	0.000	0.000
102	A	862	THR	0	0.005	-0.030	16.519	0.002	0.002	0.000	0.000	0.000	0.000
103	A	863	ALA	0	0.009	0.009	15.459	-0.004	-0.004	0.000	0.000	0.000	0.000
104	A	864	LEU	0	0.009	-0.003	16.927	-0.005	-0.005	0.000	0.000	0.000	0.000
105	A	865	LEU	0	0.004	0.018	20.595	0.000	0.000	0.000	0.000	0.000	0.000
106	A	866	SER	0	-0.027	-0.040	17.490	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	867	LEU	0	-0.054	-0.021	19.333	0.000	0.000	0.000	0.000	0.000	0.000
108	A	868	ALA	0	-0.040	-0.034	20.411	0.007	0.007	0.000	0.000	0.000	0.000
109	A	869	MET	0	-0.039	-0.012	22.299	0.011	0.011	0.000	0.000	0.000	0.000
110	A	870	GLY	0	-0.010	0.023	21.511	0.006	0.006	0.000	0.000	0.000	0.000
111	A	871	ARG	1	0.911	0.963	20.368	0.055	0.055	0.000	0.000	0.000	0.000
112	A	872	PRO	0	-0.021	0.007	15.387	-0.008	-0.008	0.000	0.000	0.000	0.000
113	A	873	VAL	0	0.002	0.014	13.617	0.025	0.025	0.000	0.000	0.000	0.000
114	A	874	ARG	1	0.885	0.949	14.491	-0.081	-0.081	0.000	0.000	0.000	0.000
115	A	875	GLN	0	0.000	-0.021	10.700	-0.031	-0.031	0.000	0.000	0.000	0.000
116	A	876	ASN	0	-0.019	-0.002	9.011	0.079	0.079	0.000	0.000	0.000	0.000
117	A	877	LEU	0	0.012	0.027	10.493	0.054	0.054	0.000	0.000	0.000	0.000
118	A	878	ALA	0	0.025	0.013	9.978	-0.017	-0.017	0.000	0.000	0.000	0.000
119	A	879	MET	0	0.004	0.012	11.905	0.004	0.004	0.000	0.000	0.000	0.000
120	A	880	THR	0	0.000	-0.012	13.961	-0.003	-0.003	0.000	0.000	0.000	0.000
121	A	881	GLY	0	0.044	-0.002	16.724	0.008	0.008	0.000	0.000	0.000	0.000
122	A	882	GLU	-1	-0.913	-0.934	20.372	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	883	VAL	0	-0.057	-0.016	22.312	0.005	0.005	0.000	0.000	0.000	0.000
124	A	884	SER	0	-0.009	0.001	24.881	-0.003	-0.003	0.000	0.000	0.000	0.000
125	A	885	LEU	0	0.056	-0.002	28.262	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	886	THR	0	-0.010	0.000	30.624	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	887	GLY	0	0.042	0.020	27.216	0.002	0.002	0.000	0.000	0.000	0.000
128	A	888	LYS	1	0.952	0.969	27.167	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	889	ILE	0	-0.001	0.043	22.736	-0.004	-0.004	0.000	0.000	0.000	0.000
130	A	890	LEU	0	-0.049	-0.019	25.286	0.006	0.006	0.000	0.000	0.000	0.000
131	A	891	PRO	0	0.015	0.001	24.077	0.001	0.001	0.000	0.000	0.000	0.000
132	A	892	VAL	0	-0.036	-0.006	19.352	-0.007	-0.007	0.000	0.000	0.000	0.000
133	A	893	GLY	0	0.023	0.011	21.628	0.005	0.005	0.000	0.000	0.000	0.000
134	A	894	GLY	0	0.033	-0.003	18.551	0.000	0.000	0.000	0.000	0.000	0.000
135	A	895	ILE	0	0.052	0.027	17.429	0.022	0.022	0.000	0.000	0.000	0.000
136	A	896	LYS	1	1.002	1.015	17.436	-0.137	-0.137	0.000	0.000	0.000	0.000
137	A	897	GLU	-1	-0.895	-0.956	15.289	0.173	0.173	0.000	0.000	0.000	0.000
138	A	898	LYS	1	0.790	0.885	13.273	0.003	0.003	0.000	0.000	0.000	0.000
139	A	899	THR	0	0.003	-0.005	12.611	0.043	0.043	0.000	0.000	0.000	0.000
140	A	900	ILE	0	-0.026	-0.007	12.861	0.057	0.057	0.000	0.000	0.000	0.000
141	A	901	ALA	0	-0.054	-0.016	9.168	0.094	0.094	0.000	0.000	0.000	0.000
142	A	902	ALA	0	0.092	0.034	8.320	0.216	0.216	0.000	0.000	0.000	0.000
143	A	903	LYS	1	0.810	0.909	9.241	-0.214	-0.214	0.000	0.000	0.000	0.000
144	A	904	ARG	1	0.855	0.926	7.221	-0.677	-0.677	0.000	0.000	0.000	0.000
145	A	905	ALA	0	-0.052	-0.020	4.570	0.247	0.314	0.000	-0.009	-0.058	0.000
146	A	906	GLY	0	0.029	0.022	5.778	0.043	0.043	0.000	0.000	0.000	0.000
147	A	907	VAL	0	-0.071	-0.035	7.594	-0.174	-0.174	0.000	0.000	0.000	0.000
148	A	908	THR	0	0.007	-0.030	9.885	-0.031	-0.031	0.000	0.000	0.000	0.000
149	A	909	CYS	0	-0.048	0.005	13.153	-0.043	-0.043	0.000	0.000	0.000	0.000
150	A	910	ILE	0	-0.027	-0.006	13.259	0.000	0.000	0.000	0.000	0.000	0.000
151	A	911	VAL	0	0.040	0.017	15.513	-0.014	-0.014	0.000	0.000	0.000	0.000
152	A	912	LEU	0	-0.029	-0.028	17.201	0.000	0.000	0.000	0.000	0.000	0.000
153	A	913	PRO	0	0.063	0.041	19.979	-0.006	-0.006	0.000	0.000	0.000	0.000
154	A	914	ALA	0	0.009	0.007	23.224	0.009	0.009	0.000	0.000	0.000	0.000
155	A	915	GLU	-1	-0.948	-0.990	26.231	0.026	0.026	0.000	0.000	0.000	0.000
156	A	916	ASN	0	-0.041	-0.055	22.800	-0.003	-0.003	0.000	0.000	0.000	0.000
157	A	917	LYS	1	0.963	0.981	24.037	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	918	LYS	1	0.926	0.953	25.761	-0.054	-0.054	0.000	0.000	0.000	0.000
159	A	919	ASP	-1	-0.839	-0.887	23.406	0.069	0.069	0.000	0.000	0.000	0.000
160	A	920	PHE	0	-0.015	-0.006	18.262	0.009	0.009	0.000	0.000	0.000	0.000
161	A	921	TYR	0	-0.004	-0.032	22.772	0.006	0.006	0.000	0.000	0.000	0.000
162	A	922	ASP	-1	-0.999	-0.990	25.745	0.092	0.092	0.000	0.000	0.000	0.000
163	A	923	LEU	0	-0.017	0.018	19.619	0.008	0.008	0.000	0.000	0.000	0.000
164	A	924	ALA	0	-0.017	-0.016	22.374	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	925	ALA	0	0.067	0.011	22.015	0.014	0.014	0.000	0.000	0.000	0.000
166	A	926	PHE	0	0.046	0.019	19.684	0.003	0.003	0.000	0.000	0.000	0.000
167	A	927	ILE	0	-0.040	-0.012	17.006	0.032	0.032	0.000	0.000	0.000	0.000
168	A	928	THR	0	0.012	-0.003	17.376	0.034	0.034	0.000	0.000	0.000	0.000
169	A	929	GLU	-1	-0.966	-0.960	19.478	0.188	0.188	0.000	0.000	0.000	0.000
170	A	930	GLY	0	0.019	0.002	17.755	0.036	0.036	0.000	0.000	0.000	0.000
171	A	931	LEU	0	-0.056	-0.006	13.447	0.019	0.019	0.000	0.000	0.000	0.000
172	A	932	GLU	-1	-0.835	-0.905	17.016	0.080	0.080	0.000	0.000	0.000	0.000
173	A	933	VAL	0	-0.031	-0.020	17.752	0.006	0.006	0.000	0.000	0.000	0.000
174	A	934	HIS	0	-0.020	0.000	19.476	-0.019	-0.019	0.000	0.000	0.000	0.000
175	A	935	PHE	0	-0.051	-0.042	20.945	0.002	0.002	0.000	0.000	0.000	0.000
176	A	936	VAL	0	0.041	-0.001	22.096	-0.004	-0.004	0.000	0.000	0.000	0.000
177	A	937	GLU	-1	-0.956	-0.985	24.845	0.022	0.022	0.000	0.000	0.000	0.000
178	A	938	HIS	0	0.000	-0.039	27.030	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	939	TYR	0	0.029	-0.014	20.058	0.002	0.002	0.000	0.000	0.000	0.000
180	A	940	ARG	1	0.801	0.895	24.131	0.018	0.018	0.000	0.000	0.000	0.000
181	A	941	GLU	-1	-0.793	-0.876	25.087	0.019	0.019	0.000	0.000	0.000	0.000
182	A	942	ILE	0	-0.022	-0.028	19.203	0.005	0.005	0.000	0.000	0.000	0.000
183	A	943	PHE	0	-0.074	-0.028	20.361	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	944	ASP	-1	-0.747	-0.890	22.065	-0.011	-0.011	0.000	0.000	0.000	0.000
185	A	945	ILE	0	-0.056	-0.015	18.200	0.005	0.005	0.000	0.000	0.000	0.000
186	A	946	ALA	0	-0.039	-0.023	17.545	0.006	0.006	0.000	0.000	0.000	0.000
187	A	947	PHE	0	-0.033	-0.030	18.343	-0.014	-0.014	0.000	0.000	0.000	0.000
188	A	948	PRO	0	0.014	0.013	20.213	0.001	0.001	0.000	0.000	0.000	0.000
189	A	949	ASP	-1	-0.931	-0.969	23.198	-0.011	-0.011	0.000	0.000	0.000	0.000
190	A	950	GLU	-1	-0.932	-0.968	24.178	-0.057	-0.057	0.000	0.000	0.000	0.000
191	A	951	GLN	0	-0.012	0.009	26.340	0.004	0.004	0.000	0.000	0.000	0.000
192	A	952	ALA	0	0.001	-0.006	29.518	-0.002	-0.002	0.000	0.000	0.000	0.000
193	A	953	GLU	-1	-0.917	-0.977	30.501	-0.012	-0.012	0.000	0.000	0.000	0.000
194	A	954	NME	0	-0.052	-0.003	29.363	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:755:ACE )