FMO DATABASE

FMODB ID: V2771

Calculation Name: 2EBJ-A-Xray307

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2EBJ

Chain ID: A

ChEMBL ID:

UniProt ID: Q5SJW4

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	192
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-2137874.244558
FMO2-HF: Nuclear repulsion	2065552.77947
FMO2-HF: Total energy	-72321.465088
FMO2-MP2: Total energy	-72538.411009

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:MET )

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

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.
-28.501	-19.56	18.248	-8.036	-19.152	-0.048

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.061 / q_NPA : -0.012

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	LEU	0	0.032	0.007	3.144	-0.881	1.112	1.833	-0.949	-2.877	-0.010
4	A	4	VAL	0	0.008	0.007	4.309	-1.239	-1.292	0.033	0.179	-0.159	0.000
5	A	5	THR	0	0.036	0.025	7.851	-0.157	-0.157	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.031	0.019	10.375	0.036	0.036	0.000	0.000	0.000	0.000
7	A	7	PHE	0	-0.048	-0.024	13.931	-0.039	-0.039	0.000	0.000	0.000	0.000
8	A	8	GLU	-1	-0.801	-0.875	16.693	-0.174	-0.174	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.033	-0.016	19.069	0.021	0.021	0.000	0.000	0.000	0.000
10	A	10	PHE	0	0.072	0.035	22.462	-0.012	-0.012	0.000	0.000	0.000	0.000
11	A	11	GLY	0	-0.001	-0.007	24.740	0.013	0.013	0.000	0.000	0.000	0.000
12	A	12	SER	0	-0.033	-0.024	28.388	-0.004	-0.004	0.000	0.000	0.000	0.000
13	A	13	LEU	0	-0.071	-0.015	26.030	0.003	0.003	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.804	-0.887	26.769	-0.053	-0.053	0.000	0.000	0.000	0.000
15	A	15	HIS	0	-0.048	-0.055	22.747	-0.019	-0.019	0.000	0.000	0.000	0.000
16	A	16	ASN	0	0.048	0.045	20.100	0.031	0.031	0.000	0.000	0.000	0.000
17	A	17	PRO	0	0.031	0.015	20.200	-0.005	-0.005	0.000	0.000	0.000	0.000
18	A	18	SER	0	-0.018	-0.039	16.229	0.007	0.007	0.000	0.000	0.000	0.000
19	A	19	GLN	0	0.012	0.001	15.456	0.028	0.028	0.000	0.000	0.000	0.000
20	A	20	ALA	0	0.021	0.001	15.979	-0.009	-0.009	0.000	0.000	0.000	0.000
21	A	21	LEU	0	-0.001	0.002	14.265	0.007	0.007	0.000	0.000	0.000	0.000
22	A	22	LEU	0	-0.018	-0.012	10.611	0.027	0.027	0.000	0.000	0.000	0.000
23	A	23	ASP	-1	-0.908	-0.950	12.479	-0.143	-0.143	0.000	0.000	0.000	0.000
24	A	24	LEU	0	-0.051	-0.025	14.921	0.002	0.002	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.089	-0.032	10.359	0.051	0.051	0.000	0.000	0.000	0.000
26	A	26	PRO	0	0.012	0.014	10.314	-0.059	-0.059	0.000	0.000	0.000	0.000
27	A	27	SER	0	0.027	-0.003	8.669	-0.063	-0.063	0.000	0.000	0.000	0.000
28	A	28	GLU	-1	-0.960	-0.988	6.671	0.539	0.539	0.000	0.000	0.000	0.000
29	A	29	VAL	0	-0.001	0.006	6.826	-0.177	-0.177	0.000	0.000	0.000	0.000
30	A	30	ASP	-1	-0.814	-0.898	7.361	1.733	1.733	0.000	0.000	0.000	0.000
31	A	31	GLY	0	-0.013	0.006	8.534	0.205	0.205	0.000	0.000	0.000	0.000
32	A	32	LYS	1	0.862	0.924	3.491	-11.002	-9.610	0.079	-0.665	-0.806	0.006
33	A	33	PRO	0	0.032	0.004	2.751	-2.376	-0.849	0.468	-0.627	-1.368	0.000
34	A	34	LEU	0	0.015	0.021	2.478	-6.560	-3.478	2.398	-2.925	-2.555	-0.034
35	A	35	ARG	1	0.770	0.833	2.330	0.870	0.028	6.408	-1.952	-3.615	-0.005
36	A	36	LYS	1	0.878	0.931	4.029	0.714	0.965	0.003	-0.023	-0.230	0.001
37	A	37	ALA	0	-0.005	0.002	7.468	-0.296	-0.296	0.000	0.000	0.000	0.000
38	A	38	VAL	0	-0.001	0.001	9.337	0.133	0.133	0.000	0.000	0.000	0.000
39	A	39	LEU	0	-0.006	-0.004	10.593	-0.069	-0.069	0.000	0.000	0.000	0.000
40	A	40	PRO	0	0.041	0.023	13.799	0.036	0.036	0.000	0.000	0.000	0.000
41	A	41	VAL	0	-0.016	-0.053	17.259	0.014	0.014	0.000	0.000	0.000	0.000
42	A	42	ASP	-1	-0.821	-0.942	19.276	-0.193	-0.193	0.000	0.000	0.000	0.000
43	A	43	ALA	0	0.019	0.004	19.464	-0.018	-0.018	0.000	0.000	0.000	0.000
44	A	44	GLU	-1	-0.836	-0.883	20.409	-0.163	-0.163	0.000	0.000	0.000	0.000
45	A	45	ALA	0	0.010	0.006	18.306	-0.020	-0.020	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.026	0.000	14.330	-0.045	-0.045	0.000	0.000	0.000	0.000
47	A	47	GLY	0	-0.011	-0.017	14.209	-0.039	-0.039	0.000	0.000	0.000	0.000
48	A	48	GLU	-1	-0.926	-0.958	13.859	-0.603	-0.603	0.000	0.000	0.000	0.000
49	A	49	ALA	0	0.123	0.057	12.457	-0.084	-0.084	0.000	0.000	0.000	0.000
50	A	50	LEU	0	-0.093	-0.058	9.792	-0.087	-0.087	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.948	-0.967	8.822	-0.973	-0.973	0.000	0.000	0.000	0.000
52	A	52	ASP	-1	-0.880	-0.930	8.999	-1.084	-1.084	0.000	0.000	0.000	0.000
53	A	53	LEU	0	-0.067	-0.042	5.469	-0.349	-0.349	0.000	0.000	0.000	0.000
54	A	54	HIS	0	-0.043	-0.043	4.278	-1.215	-1.122	0.000	-0.020	-0.072	0.000
55	A	55	ARG	1	0.965	0.993	6.018	0.729	0.729	0.000	0.000	0.000	0.000
56	A	56	GLU	-1	-0.837	-0.877	2.902	-5.321	-4.209	0.308	-0.431	-0.989	-0.004
57	A	57	GLY	0	-0.052	-0.014	3.491	-1.807	-1.109	0.046	-0.343	-0.401	-0.002
58	A	58	PRO	0	-0.084	-0.036	2.492	-1.748	-0.966	5.167	-2.414	-3.534	0.001
59	A	59	LYS	1	0.912	0.934	2.053	1.238	-0.178	1.505	2.175	-2.264	-0.001
60	A	60	ALA	0	0.067	0.035	4.415	-0.165	0.031	0.000	-0.033	-0.164	0.000
61	A	61	VAL	0	-0.024	-0.012	5.539	0.545	0.671	0.000	-0.008	-0.118	0.000
62	A	62	LEU	0	0.009	0.012	7.771	-0.225	-0.225	0.000	0.000	0.000	0.000
63	A	63	HIS	1	0.802	0.869	9.585	-0.112	-0.112	0.000	0.000	0.000	0.000
64	A	64	LEU	0	0.026	0.014	12.266	-0.004	-0.004	0.000	0.000	0.000	0.000
65	A	65	GLY	0	0.063	0.010	14.904	-0.044	-0.044	0.000	0.000	0.000	0.000
66	A	66	LEU	0	-0.026	0.006	18.205	0.019	0.019	0.000	0.000	0.000	0.000
67	A	67	ALA	0	-0.030	-0.014	21.718	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.945	-0.996	24.546	-0.003	-0.003	0.000	0.000	0.000	0.000
69	A	69	ASP	-1	-0.884	-0.947	27.555	0.023	0.023	0.000	0.000	0.000	0.000
70	A	70	ARG	1	0.736	0.860	23.541	-0.079	-0.079	0.000	0.000	0.000	0.000
71	A	71	PRO	0	0.015	0.003	27.969	0.000	0.000	0.000	0.000	0.000	0.000
72	A	72	VAL	0	-0.026	-0.008	26.884	0.004	0.004	0.000	0.000	0.000	0.000
73	A	73	LEU	0	0.061	0.037	20.166	-0.005	-0.005	0.000	0.000	0.000	0.000
74	A	74	THR	0	-0.062	-0.032	21.931	-0.006	-0.006	0.000	0.000	0.000	0.000
75	A	75	LEU	0	0.039	0.023	17.498	0.008	0.008	0.000	0.000	0.000	0.000
76	A	76	GLU	-1	-0.734	-0.827	19.121	0.092	0.092	0.000	0.000	0.000	0.000
77	A	77	ARG	1	0.901	0.940	19.714	-0.145	-0.145	0.000	0.000	0.000	0.000
78	A	78	LEU	0	-0.015	0.003	21.326	0.007	0.007	0.000	0.000	0.000	0.000
79	A	79	ALA	0	0.005	0.037	18.957	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	80	VAL	0	-0.001	-0.013	21.104	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	81	ASN	0	0.005	0.009	22.985	-0.021	-0.021	0.000	0.000	0.000	0.000
82	A	82	LEU	0	-0.034	-0.028	24.121	-0.002	-0.002	0.000	0.000	0.000	0.000
83	A	83	LEU	0	-0.060	-0.021	22.103	0.001	0.001	0.000	0.000	0.000	0.000
84	A	84	ASP	-1	-0.870	-0.931	25.922	-0.030	-0.030	0.000	0.000	0.000	0.000
85	A	85	PHE	0	-0.056	-0.020	23.640	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	PRO	0	0.015	0.021	27.792	0.000	0.000	0.000	0.000	0.000	0.000
87	A	87	ARG	1	0.909	0.944	26.936	0.039	0.039	0.000	0.000	0.000	0.000
88	A	88	PRO	0	0.033	0.024	28.376	-0.002	-0.002	0.000	0.000	0.000	0.000
89	A	89	ASP	-1	-0.753	-0.857	23.526	-0.120	-0.120	0.000	0.000	0.000	0.000
90	A	90	ASN	0	-0.014	-0.030	22.001	0.020	0.020	0.000	0.000	0.000	0.000
91	A	91	ARG	1	0.784	0.897	22.221	0.168	0.168	0.000	0.000	0.000	0.000
92	A	92	GLY	0	-0.044	-0.024	26.703	0.003	0.003	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.772	0.847	26.355	0.141	0.141	0.000	0.000	0.000	0.000
94	A	94	VAL	0	0.021	0.005	28.112	0.002	0.002	0.000	0.000	0.000	0.000
95	A	95	LEU	0	-0.054	-0.016	25.050	0.001	0.001	0.000	0.000	0.000	0.000
96	A	96	GLU	-1	-0.888	-0.945	29.123	-0.036	-0.036	0.000	0.000	0.000	0.000
97	A	97	ASP	-1	-0.885	-0.937	30.979	-0.033	-0.033	0.000	0.000	0.000	0.000
98	A	98	LEU	0	-0.039	-0.012	27.660	-0.005	-0.005	0.000	0.000	0.000	0.000
99	A	99	PRO	0	-0.023	-0.020	26.410	0.004	0.004	0.000	0.000	0.000	0.000
100	A	100	ILE	0	-0.033	0.001	19.514	-0.013	-0.013	0.000	0.000	0.000	0.000
101	A	101	VAL	0	-0.025	-0.025	19.751	-0.023	-0.023	0.000	0.000	0.000	0.000
102	A	102	PRO	0	0.014	0.013	22.901	0.018	0.018	0.000	0.000	0.000	0.000
103	A	103	GLY	0	0.002	0.004	25.929	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	104	GLY	0	0.003	0.021	23.733	0.005	0.005	0.000	0.000	0.000	0.000
105	A	105	PRO	0	0.000	-0.010	22.803	0.007	0.007	0.000	0.000	0.000	0.000
106	A	106	LEU	0	0.041	0.030	24.672	-0.003	-0.003	0.000	0.000	0.000	0.000
107	A	107	ALA	0	0.003	-0.009	24.147	-0.001	-0.001	0.000	0.000	0.000	0.000
108	A	108	LEU	0	-0.020	0.013	18.618	0.001	0.001	0.000	0.000	0.000	0.000
109	A	109	PRO	0	0.001	-0.001	20.853	0.004	0.004	0.000	0.000	0.000	0.000
110	A	110	ALA	0	0.001	-0.007	17.599	0.003	0.003	0.000	0.000	0.000	0.000
111	A	111	ARG	1	0.842	0.942	12.904	-0.172	-0.172	0.000	0.000	0.000	0.000
112	A	112	PHE	0	0.072	0.005	12.806	0.054	0.054	0.000	0.000	0.000	0.000
113	A	113	PRO	0	0.055	0.054	14.845	-0.085	-0.085	0.000	0.000	0.000	0.000
114	A	114	VAL	0	-0.010	-0.024	17.898	-0.015	-0.015	0.000	0.000	0.000	0.000
115	A	115	LYS	1	0.919	0.945	20.491	-0.195	-0.195	0.000	0.000	0.000	0.000
116	A	116	PRO	0	0.047	0.021	19.450	-0.018	-0.018	0.000	0.000	0.000	0.000
117	A	117	VAL	0	0.098	0.077	16.478	-0.008	-0.008	0.000	0.000	0.000	0.000
118	A	118	LEU	0	-0.055	-0.026	19.590	-0.028	-0.028	0.000	0.000	0.000	0.000
119	A	119	ALA	0	-0.037	-0.023	22.984	-0.020	-0.020	0.000	0.000	0.000	0.000
120	A	120	ARG	1	1.011	1.016	18.985	-0.363	-0.363	0.000	0.000	0.000	0.000
121	A	121	TRP	0	-0.041	-0.045	18.078	-0.031	-0.031	0.000	0.000	0.000	0.000
122	A	122	ARG	1	0.940	0.972	22.812	-0.177	-0.177	0.000	0.000	0.000	0.000
123	A	123	GLU	-1	-0.904	-0.939	24.102	0.262	0.262	0.000	0.000	0.000	0.000
124	A	124	ALA	0	-0.093	-0.033	22.693	-0.007	-0.007	0.000	0.000	0.000	0.000
125	A	125	GLY	0	0.009	0.003	24.802	-0.013	-0.013	0.000	0.000	0.000	0.000
126	A	126	ILE	0	-0.054	-0.029	21.887	-0.014	-0.014	0.000	0.000	0.000	0.000
127	A	127	PRO	0	-0.034	-0.021	25.735	0.008	0.008	0.000	0.000	0.000	0.000
128	A	128	GLY	0	0.063	0.028	24.955	0.006	0.006	0.000	0.000	0.000	0.000
129	A	129	ARG	1	0.878	0.941	25.167	-0.106	-0.106	0.000	0.000	0.000	0.000
130	A	130	PRO	0	0.007	0.011	24.046	0.006	0.006	0.000	0.000	0.000	0.000
131	A	131	SER	0	-0.072	-0.066	23.454	-0.022	-0.022	0.000	0.000	0.000	0.000
132	A	132	LEU	0	-0.008	-0.022	24.274	0.012	0.012	0.000	0.000	0.000	0.000
133	A	133	SER	0	0.044	0.026	25.365	-0.009	-0.009	0.000	0.000	0.000	0.000
134	A	134	ALA	0	0.033	0.036	20.826	0.005	0.005	0.000	0.000	0.000	0.000
135	A	135	GLY	0	-0.001	-0.007	22.765	-0.010	-0.010	0.000	0.000	0.000	0.000
136	A	136	SER	0	-0.024	-0.024	24.353	0.007	0.007	0.000	0.000	0.000	0.000
137	A	137	TYR	0	0.013	-0.018	23.220	-0.010	-0.010	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.029	0.039	18.582	0.002	0.002	0.000	0.000	0.000	0.000
139	A	139	CYS	0	-0.045	0.002	17.863	-0.006	-0.006	0.000	0.000	0.000	0.000
140	A	140	ASN	0	0.009	0.000	17.596	0.028	0.028	0.000	0.000	0.000	0.000
141	A	141	GLN	0	0.040	0.021	18.040	0.019	0.019	0.000	0.000	0.000	0.000
142	A	142	ALA	0	0.018	0.006	13.536	-0.018	-0.018	0.000	0.000	0.000	0.000
143	A	143	PHE	0	-0.039	-0.029	14.026	0.006	0.006	0.000	0.000	0.000	0.000
144	A	144	TYR	0	0.034	-0.022	15.425	0.005	0.005	0.000	0.000	0.000	0.000
145	A	145	LEU	0	0.022	0.011	14.381	-0.007	-0.007	0.000	0.000	0.000	0.000
146	A	146	SER	0	0.016	0.020	10.812	-0.039	-0.039	0.000	0.000	0.000	0.000
147	A	147	LEU	0	-0.033	0.004	12.365	0.007	0.007	0.000	0.000	0.000	0.000
148	A	148	TYR	0	-0.013	-0.006	14.957	0.009	0.009	0.000	0.000	0.000	0.000
149	A	149	ARG	1	0.889	0.950	12.726	0.355	0.355	0.000	0.000	0.000	0.000
150	A	150	LEU	0	-0.032	0.002	8.124	-0.033	-0.033	0.000	0.000	0.000	0.000
151	A	151	PRO	0	0.015	0.009	11.005	0.049	0.049	0.000	0.000	0.000	0.000
152	A	152	GLU	-1	-0.886	-0.950	13.236	0.268	0.268	0.000	0.000	0.000	0.000
153	A	153	GLU	-1	-0.934	-0.979	11.710	0.234	0.234	0.000	0.000	0.000	0.000
154	A	154	VAL	0	-0.049	-0.009	8.197	0.152	0.152	0.000	0.000	0.000	0.000
155	A	155	PRO	0	0.004	-0.001	8.632	-0.091	-0.091	0.000	0.000	0.000	0.000
156	A	156	VAL	0	0.021	0.005	10.133	0.052	0.052	0.000	0.000	0.000	0.000
157	A	157	GLY	0	-0.007	-0.001	12.058	-0.054	-0.054	0.000	0.000	0.000	0.000
158	A	158	PHE	0	0.009	-0.014	13.261	0.008	0.008	0.000	0.000	0.000	0.000
159	A	159	LEU	0	-0.020	-0.008	15.679	-0.002	-0.002	0.000	0.000	0.000	0.000
160	A	160	HIS	0	-0.071	-0.051	17.316	-0.029	-0.029	0.000	0.000	0.000	0.000
161	A	161	LEU	0	-0.018	-0.010	17.290	0.014	0.014	0.000	0.000	0.000	0.000
162	A	162	PRO	0	-0.007	0.011	21.268	-0.016	-0.016	0.000	0.000	0.000	0.000
163	A	163	PRO	0	0.034	0.009	24.042	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	164	ASP	-1	-0.722	-0.862	23.422	0.028	0.028	0.000	0.000	0.000	0.000
165	A	165	GLU	-1	-0.804	-0.921	25.635	0.037	0.037	0.000	0.000	0.000	0.000
166	A	166	THR	0	0.017	0.023	25.521	-0.007	-0.007	0.000	0.000	0.000	0.000
167	A	167	LEU	0	-0.047	-0.015	25.751	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	168	ALA	0	-0.045	-0.019	29.205	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	169	LEU	0	-0.031	-0.010	30.473	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	170	LYS	1	0.811	0.915	31.198	0.029	0.029	0.000	0.000	0.000	0.000
171	A	171	ARG	1	0.937	0.955	33.220	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	172	PRO	0	0.016	0.019	34.066	0.004	0.004	0.000	0.000	0.000	0.000
173	A	173	ARG	1	0.911	0.956	30.148	-0.012	-0.012	0.000	0.000	0.000	0.000
174	A	174	PRO	0	-0.002	-0.007	31.660	0.003	0.003	0.000	0.000	0.000	0.000
175	A	175	TYR	0	-0.004	0.002	28.007	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	176	VAL	0	-0.024	-0.007	24.528	0.007	0.007	0.000	0.000	0.000	0.000
177	A	177	PRO	0	0.030	0.013	25.158	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	178	LEU	0	0.070	0.024	19.561	0.019	0.019	0.000	0.000	0.000	0.000
179	A	179	GLU	-1	-0.860	-0.929	20.254	0.100	0.100	0.000	0.000	0.000	0.000
180	A	180	VAL	0	-0.062	-0.028	20.698	0.025	0.025	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.040	-0.036	19.736	0.035	0.035	0.000	0.000	0.000	0.000
182	A	182	ALA	0	0.086	0.037	16.426	0.033	0.033	0.000	0.000	0.000	0.000
183	A	183	ARG	1	0.883	0.956	16.053	-0.170	-0.170	0.000	0.000	0.000	0.000
184	A	184	ALA	0	0.004	-0.006	17.525	0.042	0.042	0.000	0.000	0.000	0.000
185	A	185	VAL	0	0.030	0.014	12.468	0.045	0.045	0.000	0.000	0.000	0.000
186	A	186	ARG	1	0.922	0.970	12.689	-0.318	-0.318	0.000	0.000	0.000	0.000
187	A	187	LEU	0	-0.041	-0.028	13.183	0.070	0.070	0.000	0.000	0.000	0.000
188	A	188	ALA	0	-0.039	-0.019	14.435	0.045	0.045	0.000	0.000	0.000	0.000
189	A	189	LEU	0	-0.016	-0.019	8.574	0.049	0.049	0.000	0.000	0.000	0.000
190	A	190	GLU	-1	-0.900	-0.945	10.149	0.676	0.676	0.000	0.000	0.000	0.000
191	A	191	HIS	0	-0.166	-0.079	12.142	-0.036	-0.036	0.000	0.000	0.000	0.000
192	A	192	LEU	-1	-0.933	-0.958	8.793	1.473	1.473	0.000	0.000	0.000	0.000

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