FMO DATABASE

FMODB ID: 5JZMZ

Calculation Name: 2RAE-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2RAE

Chain ID: A

ChEMBL ID:

UniProt ID: Q0S3N9

Base Structure: X-ray

Registration Date: 2023-09-20

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

Apendix: None

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	193
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2005776.313386
FMO2-HF: Nuclear repulsion	1931347.33579
FMO2-HF: Total energy	-74428.977596
FMO2-MP2: Total energy	-74647.030138

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:11:ILE)

Summations of interaction energy for fragment #1(A:11:ILE)

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.
-22.434	-15.147	17.356	-8.709	-15.933	-0.048

Interaction energy analysis for fragmet #1(A:11:ILE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.008 / q_NPA : 0.006

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	13	ARG	1	0.942	0.983	1.894	-3.601	-4.110	7.512	-2.973	-4.029	0.007
4	A	14	ARG	1	0.804	0.882	3.138	-2.299	-2.885	0.075	0.957	-0.446	0.001
5	A	15	PRO	0	0.027	0.003	6.148	0.007	0.007	0.000	0.000	0.000	0.000
6	A	16	SER	0	0.006	0.023	9.540	0.100	0.100	0.000	0.000	0.000	0.000
7	A	17	THR	0	0.033	0.013	10.251	-0.311	-0.311	0.000	0.000	0.000	0.000
8	A	18	THR	0	-0.014	-0.035	12.710	-0.014	-0.014	0.000	0.000	0.000	0.000
9	A	19	GLN	0	0.004	0.003	12.405	-0.168	-0.168	0.000	0.000	0.000	0.000
10	A	20	ASP	-1	-0.774	-0.894	8.795	2.234	2.234	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.863	0.937	10.909	-0.588	-0.588	0.000	0.000	0.000	0.000
12	A	22	ILE	0	-0.044	-0.017	13.472	-0.112	-0.112	0.000	0.000	0.000	0.000
13	A	23	SER	0	-0.023	-0.010	10.951	0.007	0.007	0.000	0.000	0.000	0.000
14	A	24	THR	0	-0.001	-0.006	10.135	-0.039	-0.039	0.000	0.000	0.000	0.000
15	A	25	VAL	0	-0.008	-0.004	11.820	-0.124	-0.124	0.000	0.000	0.000	0.000
16	A	26	GLY	0	0.017	0.011	15.320	-0.080	-0.080	0.000	0.000	0.000	0.000
17	A	27	ILE	0	-0.018	-0.006	9.798	-0.070	-0.070	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.818	-0.873	13.950	0.111	0.111	0.000	0.000	0.000	0.000
19	A	29	LEU	0	-0.011	-0.015	15.650	-0.053	-0.053	0.000	0.000	0.000	0.000
20	A	30	PHE	0	-0.044	-0.036	15.716	-0.032	-0.032	0.000	0.000	0.000	0.000
21	A	31	THR	0	-0.046	-0.030	15.224	-0.050	-0.050	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.966	-0.970	17.789	0.059	0.059	0.000	0.000	0.000	0.000
23	A	33	GLN	0	-0.094	-0.057	20.743	-0.024	-0.024	0.000	0.000	0.000	0.000
24	A	34	GLY	0	0.032	0.023	21.315	-0.016	-0.016	0.000	0.000	0.000	0.000
25	A	35	PHE	0	0.011	-0.012	18.215	0.020	0.020	0.000	0.000	0.000	0.000
26	A	36	ASP	-1	-0.937	-0.979	20.993	0.135	0.135	0.000	0.000	0.000	0.000
27	A	37	ALA	0	-0.033	-0.012	24.499	0.001	0.001	0.000	0.000	0.000	0.000
28	A	38	THR	0	0.026	0.047	20.918	0.006	0.006	0.000	0.000	0.000	0.000
29	A	39	SER	0	-0.075	-0.070	23.612	0.012	0.012	0.000	0.000	0.000	0.000
30	A	40	VAL	0	0.011	-0.029	22.094	0.019	0.019	0.000	0.000	0.000	0.000
31	A	41	ASP	-1	-0.828	-0.911	23.381	0.239	0.239	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.705	-0.801	23.937	0.191	0.191	0.000	0.000	0.000	0.000
33	A	43	VAL	0	0.032	0.027	18.179	0.015	0.015	0.000	0.000	0.000	0.000
34	A	44	ALA	0	-0.054	-0.016	20.804	0.034	0.034	0.000	0.000	0.000	0.000
35	A	45	GLU	-1	-0.919	-0.964	22.780	0.217	0.217	0.000	0.000	0.000	0.000
36	A	46	ALA	0	0.013	0.021	21.025	0.003	0.003	0.000	0.000	0.000	0.000
37	A	47	SER	0	-0.057	-0.039	18.997	0.049	0.049	0.000	0.000	0.000	0.000
38	A	48	GLY	0	-0.030	-0.017	20.519	0.029	0.029	0.000	0.000	0.000	0.000
39	A	49	ILE	0	-0.101	-0.045	20.151	0.005	0.005	0.000	0.000	0.000	0.000
40	A	50	ALA	0	0.038	0.023	24.138	-0.020	-0.020	0.000	0.000	0.000	0.000
41	A	51	ARG	1	0.958	0.941	24.750	-0.186	-0.186	0.000	0.000	0.000	0.000
42	A	52	ARG	1	0.945	0.972	25.213	-0.217	-0.217	0.000	0.000	0.000	0.000
43	A	53	THR	0	-0.005	-0.014	21.461	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	54	LEU	0	0.044	0.026	19.773	0.035	0.035	0.000	0.000	0.000	0.000
45	A	55	PHE	0	-0.031	-0.017	20.477	0.028	0.028	0.000	0.000	0.000	0.000
46	A	56	ARG	1	0.840	0.936	20.307	-0.447	-0.447	0.000	0.000	0.000	0.000
47	A	57	TYR	0	-0.039	-0.018	16.577	-0.018	-0.018	0.000	0.000	0.000	0.000
48	A	58	PHE	0	0.058	0.041	13.520	0.021	0.021	0.000	0.000	0.000	0.000
49	A	59	PRO	0	0.035	0.019	18.547	-0.045	-0.045	0.000	0.000	0.000	0.000
50	A	60	SER	0	-0.035	-0.033	20.250	-0.035	-0.035	0.000	0.000	0.000	0.000
51	A	61	LYS	1	0.882	0.928	19.648	-0.155	-0.155	0.000	0.000	0.000	0.000
52	A	62	ASN	0	0.007	-0.008	18.331	0.034	0.034	0.000	0.000	0.000	0.000
53	A	63	ALA	0	0.009	0.015	16.022	0.014	0.014	0.000	0.000	0.000	0.000
54	A	64	ILE	0	-0.002	0.017	14.357	0.096	0.096	0.000	0.000	0.000	0.000
55	A	65	PRO	0	0.018	0.008	12.297	0.155	0.155	0.000	0.000	0.000	0.000
56	A	66	TRP	0	0.034	0.027	9.570	0.139	0.139	0.000	0.000	0.000	0.000
57	A	67	GLY	0	-0.036	-0.006	9.526	0.305	0.305	0.000	0.000	0.000	0.000
58	A	68	ASP	-1	-0.871	-0.938	9.147	0.892	0.892	0.000	0.000	0.000	0.000
59	A	69	PHE	0	0.017	-0.008	7.557	0.198	0.198	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.870	-0.936	9.247	0.451	0.451	0.000	0.000	0.000	0.000
61	A	71	ALA	0	-0.021	0.000	8.418	-0.127	-0.127	0.000	0.000	0.000	0.000
62	A	72	HIS	0	-0.034	-0.014	2.806	-0.441	0.620	0.102	-0.221	-0.942	0.000
63	A	73	LEU	0	0.003	-0.004	5.734	-0.554	-0.554	0.000	0.000	0.000	0.000
64	A	74	ALA	0	-0.017	-0.009	8.410	-0.197	-0.197	0.000	0.000	0.000	0.000
65	A	75	GLU	-1	-0.860	-0.912	2.991	0.199	1.489	0.163	-0.625	-0.828	-0.007
66	A	76	MET	0	-0.003	0.012	5.767	-0.267	-0.267	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.842	0.883	6.588	-0.110	-0.110	0.000	0.000	0.000	0.000
68	A	78	ALA	0	-0.035	-0.021	9.197	-0.021	-0.021	0.000	0.000	0.000	0.000
69	A	79	GLN	0	-0.036	-0.034	5.777	-0.124	-0.124	0.000	0.000	0.000	0.000
70	A	80	LEU	0	-0.036	-0.033	8.890	0.007	0.007	0.000	0.000	0.000	0.000
71	A	81	ALA	0	-0.041	-0.016	11.223	0.021	0.021	0.000	0.000	0.000	0.000
72	A	82	ALA	0	-0.045	-0.016	11.887	0.031	0.031	0.000	0.000	0.000	0.000
73	A	83	GLN	0	-0.066	-0.022	10.256	0.019	0.019	0.000	0.000	0.000	0.000
74	A	84	PRO	0	0.002	0.006	14.151	0.027	0.027	0.000	0.000	0.000	0.000
75	A	85	ASP	-1	-0.927	-0.961	17.844	-0.157	-0.157	0.000	0.000	0.000	0.000
76	A	86	ASP	-1	-0.940	-0.973	20.099	-0.185	-0.185	0.000	0.000	0.000	0.000
77	A	87	ILE	0	0.014	0.017	16.173	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	88	PRO	0	0.014	0.018	19.255	0.013	0.013	0.000	0.000	0.000	0.000
79	A	89	ILE	0	0.017	-0.003	17.611	-0.035	-0.035	0.000	0.000	0.000	0.000
80	A	90	VAL	0	0.036	0.014	16.176	-0.040	-0.040	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.817	-0.901	15.553	-0.449	-0.449	0.000	0.000	0.000	0.000
82	A	92	GLY	0	-0.010	-0.002	12.961	-0.084	-0.084	0.000	0.000	0.000	0.000
83	A	93	LEU	0	-0.048	-0.034	11.423	-0.096	-0.096	0.000	0.000	0.000	0.000
84	A	94	THR	0	0.028	0.000	11.255	-0.111	-0.111	0.000	0.000	0.000	0.000
85	A	95	ALA	0	-0.011	0.003	9.759	-0.181	-0.181	0.000	0.000	0.000	0.000
86	A	96	ALA	0	0.017	0.006	6.747	-0.339	-0.339	0.000	0.000	0.000	0.000
87	A	97	LEU	0	-0.006	-0.002	6.323	-0.426	-0.426	0.000	0.000	0.000	0.000
88	A	98	LEU	0	0.022	0.009	7.745	-0.309	-0.309	0.000	0.000	0.000	0.000
89	A	99	GLN	0	0.008	0.014	4.012	-0.604	-0.428	-0.001	-0.021	-0.155	0.000
90	A	100	PHE	0	-0.050	-0.017	2.282	-5.357	-4.143	5.299	-1.912	-4.601	-0.010
91	A	101	ASN	0	-0.026	0.002	3.297	0.203	0.462	0.031	0.201	-0.491	-0.002
92	A	102	ALA	0	0.019	0.028	3.446	0.292	0.737	0.004	-0.139	-0.310	0.000
93	A	103	PHE	0	0.007	0.001	2.240	-8.511	-5.106	4.164	-3.851	-3.718	-0.037
94	A	104	PRO	0	-0.039	-0.024	3.756	0.867	1.184	0.007	-0.056	-0.268	0.000
95	A	105	ALA	0	0.066	0.027	6.798	-0.013	-0.013	0.000	0.000	0.000	0.000
96	A	106	SER	0	-0.045	-0.029	9.158	0.083	0.083	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.907	-0.950	5.202	0.701	0.701	0.000	0.000	0.000	0.000
98	A	108	GLU	-1	-0.892	-0.927	6.648	-0.632	-0.632	0.000	0.000	0.000	0.000
99	A	109	ILE	0	0.070	0.031	8.298	0.116	0.116	0.000	0.000	0.000	0.000
100	A	110	ASN	0	-0.043	-0.041	7.655	-0.008	-0.008	0.000	0.000	0.000	0.000
101	A	111	HIS	0	-0.032	-0.024	4.258	0.352	0.567	0.000	-0.069	-0.145	0.000
102	A	112	ARG	1	0.862	0.927	6.616	0.521	0.521	0.000	0.000	0.000	0.000
103	A	113	LYS	1	0.869	0.920	9.925	-0.033	-0.033	0.000	0.000	0.000	0.000
104	A	114	ARG	1	0.834	0.916	6.202	-1.651	-1.651	0.000	0.000	0.000	0.000
105	A	115	MET	0	0.001	-0.004	6.768	0.090	0.090	0.000	0.000	0.000	0.000
106	A	116	GLY	0	0.056	0.035	10.646	-0.012	-0.012	0.000	0.000	0.000	0.000
107	A	117	LEU	0	-0.039	-0.024	13.330	0.013	0.013	0.000	0.000	0.000	0.000
108	A	118	ILE	0	-0.047	-0.033	10.189	-0.008	-0.008	0.000	0.000	0.000	0.000
109	A	119	LEU	0	0.009	-0.003	12.970	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	120	ARG	1	0.818	0.898	15.806	0.138	0.138	0.000	0.000	0.000	0.000
111	A	121	VAL	0	0.013	0.030	18.057	0.003	0.003	0.000	0.000	0.000	0.000
112	A	122	PRO	0	0.054	0.025	19.853	0.013	0.013	0.000	0.000	0.000	0.000
113	A	123	ALA	0	-0.018	-0.019	22.105	0.001	0.001	0.000	0.000	0.000	0.000
114	A	124	LEU	0	-0.029	-0.007	15.688	0.025	0.025	0.000	0.000	0.000	0.000
115	A	125	GLN	0	0.049	0.026	17.855	0.018	0.018	0.000	0.000	0.000	0.000
116	A	126	ALA	0	-0.040	-0.011	19.109	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	127	TYR	0	-0.015	-0.023	16.707	0.010	0.010	0.000	0.000	0.000	0.000
118	A	128	SER	0	-0.011	0.002	14.974	0.009	0.009	0.000	0.000	0.000	0.000
119	A	129	VAL	0	0.020	0.013	16.255	-0.017	-0.017	0.000	0.000	0.000	0.000
120	A	130	VAL	0	0.001	-0.008	18.464	-0.017	-0.017	0.000	0.000	0.000	0.000
121	A	131	MET	0	-0.004	0.010	12.945	0.036	0.036	0.000	0.000	0.000	0.000
122	A	132	TYR	0	0.063	0.008	12.429	-0.027	-0.027	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.889	-0.919	14.936	-0.047	-0.047	0.000	0.000	0.000	0.000
124	A	134	GLY	0	-0.004	0.001	15.096	-0.023	-0.023	0.000	0.000	0.000	0.000
125	A	135	TRP	0	0.062	0.017	8.221	0.040	0.040	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.827	0.904	12.634	0.006	0.006	0.000	0.000	0.000	0.000
127	A	137	ASN	0	-0.023	-0.019	15.353	-0.042	-0.042	0.000	0.000	0.000	0.000
128	A	138	VAL	0	-0.003	0.023	10.364	-0.001	-0.001	0.000	0.000	0.000	0.000
129	A	139	ILE	0	0.016	0.018	10.881	-0.020	-0.020	0.000	0.000	0.000	0.000
130	A	140	ALA	0	-0.015	-0.012	14.243	0.004	0.004	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.799	-0.870	15.461	0.008	0.008	0.000	0.000	0.000	0.000
132	A	142	TYR	0	0.028	0.022	14.077	0.012	0.012	0.000	0.000	0.000	0.000
133	A	143	VAL	0	0.009	-0.008	16.205	0.005	0.005	0.000	0.000	0.000	0.000
134	A	144	ALA	0	-0.014	-0.010	18.747	0.010	0.010	0.000	0.000	0.000	0.000
135	A	145	SER	0	-0.027	-0.002	19.182	0.017	0.017	0.000	0.000	0.000	0.000
136	A	146	ARG	1	0.811	0.904	17.660	0.230	0.230	0.000	0.000	0.000	0.000
137	A	147	LEU	0	-0.044	-0.018	21.210	0.003	0.003	0.000	0.000	0.000	0.000
138	A	148	GLY	0	-0.026	0.007	23.768	0.009	0.009	0.000	0.000	0.000	0.000
139	A	149	THR	0	-0.083	-0.061	24.281	0.010	0.010	0.000	0.000	0.000	0.000
140	A	150	SER	0	-0.054	-0.066	24.749	0.008	0.008	0.000	0.000	0.000	0.000
141	A	151	PRO	0	0.072	0.023	20.527	-0.010	-0.010	0.000	0.000	0.000	0.000
142	A	152	THR	0	-0.032	-0.015	22.239	-0.003	-0.003	0.000	0.000	0.000	0.000
143	A	153	ASP	-1	-0.768	-0.829	24.831	-0.057	-0.057	0.000	0.000	0.000	0.000
144	A	154	HIS	0	0.011	-0.013	24.873	-0.003	-0.003	0.000	0.000	0.000	0.000
145	A	155	VAL	0	0.037	0.025	23.443	-0.008	-0.008	0.000	0.000	0.000	0.000
146	A	156	PRO	0	0.025	0.014	20.643	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	157	ARG	1	0.923	0.963	19.990	0.035	0.035	0.000	0.000	0.000	0.000
148	A	158	THR	0	-0.038	-0.031	21.055	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	159	VAL	0	0.024	0.009	17.378	-0.015	-0.015	0.000	0.000	0.000	0.000
150	A	160	GLY	0	0.029	0.021	16.392	-0.039	-0.039	0.000	0.000	0.000	0.000
151	A	161	TYR	0	-0.026	-0.039	16.711	-0.016	-0.016	0.000	0.000	0.000	0.000
152	A	162	LEU	0	-0.026	-0.001	19.097	-0.008	-0.008	0.000	0.000	0.000	0.000
153	A	163	LEU	0	0.015	0.009	11.847	-0.021	-0.021	0.000	0.000	0.000	0.000
154	A	164	LEU	0	-0.008	-0.009	13.844	-0.058	-0.058	0.000	0.000	0.000	0.000
155	A	165	GLY	0	-0.006	-0.002	15.314	-0.011	-0.011	0.000	0.000	0.000	0.000
156	A	166	VAL	0	0.001	0.004	14.461	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	167	ALA	0	-0.005	-0.004	11.222	-0.044	-0.044	0.000	0.000	0.000	0.000
158	A	168	MET	0	-0.017	-0.010	12.917	-0.023	-0.023	0.000	0.000	0.000	0.000
159	A	169	SER	0	-0.003	0.015	14.914	0.010	0.010	0.000	0.000	0.000	0.000
160	A	170	ALA	0	0.026	0.014	13.056	0.016	0.016	0.000	0.000	0.000	0.000
161	A	171	TYR	0	0.005	-0.030	6.487	-0.070	-0.070	0.000	0.000	0.000	0.000
162	A	172	GLU	-1	-0.886	-0.922	12.985	-0.153	-0.153	0.000	0.000	0.000	0.000
163	A	173	GLN	0	-0.020	-0.002	16.480	0.041	0.041	0.000	0.000	0.000	0.000
164	A	174	TRP	0	0.015	-0.005	8.455	-0.052	-0.052	0.000	0.000	0.000	0.000
165	A	175	LEU	0	-0.074	-0.045	12.449	0.031	0.031	0.000	0.000	0.000	0.000
166	A	176	ASP	-1	-0.998	-0.982	15.380	-0.172	-0.172	0.000	0.000	0.000	0.000
167	A	177	ASP	-1	-0.842	-0.901	17.608	-0.277	-0.277	0.000	0.000	0.000	0.000
168	A	178	ASP	-1	-0.893	-0.955	16.233	-0.318	-0.318	0.000	0.000	0.000	0.000
169	A	179	SER	0	-0.151	-0.077	16.565	-0.037	-0.037	0.000	0.000	0.000	0.000
170	A	180	LEU	0	-0.019	0.003	16.666	-0.019	-0.019	0.000	0.000	0.000	0.000
171	A	181	GLU	-1	-0.880	-0.945	12.528	-0.924	-0.924	0.000	0.000	0.000	0.000
172	A	182	LEU	0	0.002	-0.001	7.566	0.021	0.021	0.000	0.000	0.000	0.000
173	A	183	ASN	0	0.003	-0.020	9.787	0.059	0.059	0.000	0.000	0.000	0.000
174	A	184	GLU	-1	-0.907	-0.943	11.260	-0.476	-0.476	0.000	0.000	0.000	0.000
175	A	185	LEU	0	0.006	0.008	14.262	0.068	0.068	0.000	0.000	0.000	0.000
176	A	186	LEU	0	-0.035	-0.024	9.147	0.053	0.053	0.000	0.000	0.000	0.000
177	A	187	ALA	0	-0.015	0.004	13.437	0.070	0.070	0.000	0.000	0.000	0.000
178	A	188	SER	0	-0.002	-0.005	15.154	0.088	0.088	0.000	0.000	0.000	0.000
179	A	189	GLY	0	0.000	0.005	17.106	0.056	0.056	0.000	0.000	0.000	0.000
180	A	190	MET	0	-0.045	-0.034	14.618	0.049	0.049	0.000	0.000	0.000	0.000
181	A	191	GLN	0	-0.062	-0.037	16.949	0.016	0.016	0.000	0.000	0.000	0.000
182	A	192	SER	0	0.031	0.017	20.035	0.045	0.045	0.000	0.000	0.000	0.000
183	A	193	LEU	0	-0.081	-0.043	17.303	0.035	0.035	0.000	0.000	0.000	0.000
184	A	194	TYR	0	-0.095	-0.045	19.342	0.033	0.033	0.000	0.000	0.000	0.000
185	A	195	ASP	-1	-0.857	-0.918	21.371	-0.269	-0.269	0.000	0.000	0.000	0.000
186	A	196	GLY	0	-0.038	-0.003	24.239	0.025	0.025	0.000	0.000	0.000	0.000
187	A	197	LEU	0	-0.009	-0.030	24.995	0.003	0.003	0.000	0.000	0.000	0.000
188	A	198	SER	0	-0.047	-0.019	28.286	0.007	0.007	0.000	0.000	0.000	0.000
189	A	199	SER	0	0.028	0.014	29.612	0.008	0.008	0.000	0.000	0.000	0.000
190	A	200	LEU	0	0.006	0.009	27.960	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	201	GLY	0	-0.023	-0.015	30.975	0.010	0.010	0.000	0.000	0.000	0.000
192	A	202	GLU	-1	-0.930	-0.958	33.545	-0.115	-0.115	0.000	0.000	0.000	0.000
193	A	203	PRO	0	-0.096	-0.039	35.249	-0.007	-0.007	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:11:ILE)