FMO DATABASE

FMODB ID: YV632

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	OptAll
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	-2009928.934889
FMO2-HF: Nuclear repulsion	1935499.667507
FMO2-HF: Total energy	-74429.267382
FMO2-MP2: Total energy	-74647.317642

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.
-24.552	-12.578	10.266	-8.145	-14.1	-0.045

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 : 0.037 / q_NPA : 0.021

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	0.950	0.980	2.055	-5.193	-2.794	3.026	-2.302	-3.123	0.006
4	A	14	ARG	1	0.796	0.883	3.506	-2.960	-2.706	0.027	0.115	-0.396	0.000
5	A	15	PRO	0	0.020	-0.003	6.585	0.059	0.059	0.000	0.000	0.000	0.000
6	A	16	SER	0	0.002	0.013	9.613	0.120	0.120	0.000	0.000	0.000	0.000
7	A	17	THR	0	0.022	-0.009	9.813	-0.400	-0.400	0.000	0.000	0.000	0.000
8	A	18	THR	0	-0.025	-0.033	12.227	-0.008	-0.008	0.000	0.000	0.000	0.000
9	A	19	GLN	0	0.000	0.008	12.427	-0.191	-0.191	0.000	0.000	0.000	0.000
10	A	20	ASP	-1	-0.737	-0.863	8.680	2.247	2.247	0.000	0.000	0.000	0.000
11	A	21	ARG	1	0.855	0.937	10.674	-0.631	-0.631	0.000	0.000	0.000	0.000
12	A	22	ILE	0	-0.024	-0.009	13.035	-0.101	-0.101	0.000	0.000	0.000	0.000
13	A	23	SER	0	-0.050	-0.029	10.473	0.005	0.005	0.000	0.000	0.000	0.000
14	A	24	THR	0	0.000	-0.011	9.572	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	25	VAL	0	0.002	-0.003	11.359	-0.130	-0.130	0.000	0.000	0.000	0.000
16	A	26	GLY	0	0.006	0.000	14.837	-0.079	-0.079	0.000	0.000	0.000	0.000
17	A	27	ILE	0	-0.025	-0.007	9.378	-0.065	-0.065	0.000	0.000	0.000	0.000
18	A	28	GLU	-1	-0.807	-0.867	13.553	0.081	0.081	0.000	0.000	0.000	0.000
19	A	29	LEU	0	-0.014	-0.009	15.445	-0.050	-0.050	0.000	0.000	0.000	0.000
20	A	30	PHE	0	-0.047	-0.042	15.250	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	31	THR	0	-0.030	-0.018	15.052	-0.052	-0.052	0.000	0.000	0.000	0.000
22	A	32	GLU	-1	-0.954	-0.978	17.585	0.030	0.030	0.000	0.000	0.000	0.000
23	A	33	GLN	0	-0.100	-0.058	20.606	-0.016	-0.016	0.000	0.000	0.000	0.000
24	A	34	GLY	0	0.030	0.031	20.927	-0.011	-0.011	0.000	0.000	0.000	0.000
25	A	35	PHE	0	0.011	-0.010	17.802	0.022	0.022	0.000	0.000	0.000	0.000
26	A	36	ASP	-1	-0.926	-0.970	20.277	0.085	0.085	0.000	0.000	0.000	0.000
27	A	37	ALA	0	-0.028	-0.016	23.806	0.007	0.007	0.000	0.000	0.000	0.000
28	A	38	THR	0	0.030	0.052	20.386	0.006	0.006	0.000	0.000	0.000	0.000
29	A	39	SER	0	-0.072	-0.072	23.065	0.014	0.014	0.000	0.000	0.000	0.000
30	A	40	VAL	0	0.017	-0.026	21.341	0.017	0.017	0.000	0.000	0.000	0.000
31	A	41	ASP	-1	-0.825	-0.904	22.555	0.220	0.220	0.000	0.000	0.000	0.000
32	A	42	GLU	-1	-0.695	-0.794	23.373	0.165	0.165	0.000	0.000	0.000	0.000
33	A	43	VAL	0	0.027	0.028	17.578	0.016	0.016	0.000	0.000	0.000	0.000
34	A	44	ALA	0	-0.064	-0.019	20.025	0.042	0.042	0.000	0.000	0.000	0.000
35	A	45	GLU	-1	-0.911	-0.965	22.245	0.199	0.199	0.000	0.000	0.000	0.000
36	A	46	ALA	0	0.015	0.016	20.192	0.004	0.004	0.000	0.000	0.000	0.000
37	A	47	SER	0	-0.037	-0.029	18.326	0.057	0.057	0.000	0.000	0.000	0.000
38	A	48	GLY	0	-0.022	0.003	19.785	0.030	0.030	0.000	0.000	0.000	0.000
39	A	49	ILE	0	-0.114	-0.058	20.018	0.002	0.002	0.000	0.000	0.000	0.000
40	A	50	ALA	0	0.055	0.028	23.988	-0.018	-0.018	0.000	0.000	0.000	0.000
41	A	51	ARG	1	0.946	0.938	24.510	-0.166	-0.166	0.000	0.000	0.000	0.000
42	A	52	ARG	1	0.929	0.965	24.511	-0.200	-0.200	0.000	0.000	0.000	0.000
43	A	53	THR	0	-0.014	-0.016	21.702	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	54	LEU	0	0.053	0.040	19.214	0.039	0.039	0.000	0.000	0.000	0.000
45	A	55	PHE	0	-0.002	-0.009	20.038	0.029	0.029	0.000	0.000	0.000	0.000
46	A	56	ARG	1	0.828	0.934	20.057	-0.431	-0.431	0.000	0.000	0.000	0.000
47	A	57	TYR	0	-0.036	-0.018	16.376	0.009	0.009	0.000	0.000	0.000	0.000
48	A	58	PHE	0	0.052	0.034	12.812	0.006	0.006	0.000	0.000	0.000	0.000
49	A	59	PRO	0	0.009	0.006	18.145	-0.043	-0.043	0.000	0.000	0.000	0.000
50	A	60	SER	0	-0.019	-0.023	19.854	-0.034	-0.034	0.000	0.000	0.000	0.000
51	A	61	LYS	1	0.852	0.914	19.102	-0.111	-0.111	0.000	0.000	0.000	0.000
52	A	62	ASN	0	-0.017	-0.018	17.957	0.033	0.033	0.000	0.000	0.000	0.000
53	A	63	ALA	0	0.017	0.015	15.517	0.001	0.001	0.000	0.000	0.000	0.000
54	A	64	ILE	0	0.008	0.021	13.914	0.082	0.082	0.000	0.000	0.000	0.000
55	A	65	PRO	0	0.023	0.016	11.883	0.157	0.157	0.000	0.000	0.000	0.000
56	A	66	TRP	0	0.025	0.013	9.189	0.091	0.091	0.000	0.000	0.000	0.000
57	A	67	GLY	0	-0.006	0.009	8.763	0.285	0.285	0.000	0.000	0.000	0.000
58	A	68	ASP	-1	-0.875	-0.943	8.987	0.856	0.856	0.000	0.000	0.000	0.000
59	A	69	PHE	0	0.007	-0.011	7.373	0.233	0.233	0.000	0.000	0.000	0.000
60	A	70	ASP	-1	-0.886	-0.937	8.937	0.362	0.362	0.000	0.000	0.000	0.000
61	A	71	ALA	0	-0.011	-0.008	8.014	-0.127	-0.127	0.000	0.000	0.000	0.000
62	A	72	HIS	0	-0.040	-0.016	2.552	-0.776	0.676	0.718	-0.439	-1.732	-0.002
63	A	73	LEU	0	0.014	0.007	5.394	-0.536	-0.536	0.000	0.000	0.000	0.000
64	A	74	ALA	0	-0.028	-0.011	8.042	-0.164	-0.164	0.000	0.000	0.000	0.000
65	A	75	GLU	-1	-0.857	-0.911	3.351	1.007	1.823	0.039	-0.404	-0.451	-0.003
66	A	76	MET	0	-0.016	0.006	5.406	-0.252	-0.252	0.000	0.000	0.000	0.000
67	A	77	ARG	1	0.824	0.867	6.470	-0.119	-0.119	0.000	0.000	0.000	0.000
68	A	78	ALA	0	-0.042	-0.021	9.207	-0.025	-0.025	0.000	0.000	0.000	0.000
69	A	79	GLN	0	-0.029	-0.035	6.259	-0.099	-0.099	0.000	0.000	0.000	0.000
70	A	80	LEU	0	-0.028	-0.022	9.414	-0.013	-0.013	0.000	0.000	0.000	0.000
71	A	81	ALA	0	-0.040	-0.019	11.528	0.013	0.013	0.000	0.000	0.000	0.000
72	A	82	ALA	0	-0.041	-0.013	12.294	0.030	0.030	0.000	0.000	0.000	0.000
73	A	83	GLN	0	-0.068	-0.029	10.982	-0.003	-0.003	0.000	0.000	0.000	0.000
74	A	84	PRO	0	-0.020	-0.007	14.628	0.017	0.017	0.000	0.000	0.000	0.000
75	A	85	ASP	-1	-0.918	-0.953	18.443	-0.128	-0.128	0.000	0.000	0.000	0.000
76	A	86	ASP	-1	-0.904	-0.955	20.740	-0.158	-0.158	0.000	0.000	0.000	0.000
77	A	87	ILE	0	-0.002	0.013	16.310	-0.010	-0.010	0.000	0.000	0.000	0.000
78	A	88	PRO	0	0.016	0.019	19.612	0.009	0.009	0.000	0.000	0.000	0.000
79	A	89	ILE	0	0.001	-0.001	18.041	-0.034	-0.034	0.000	0.000	0.000	0.000
80	A	90	VAL	0	0.057	0.018	16.580	-0.034	-0.034	0.000	0.000	0.000	0.000
81	A	91	ASP	-1	-0.807	-0.900	16.042	-0.399	-0.399	0.000	0.000	0.000	0.000
82	A	92	GLY	0	0.012	0.010	13.694	-0.076	-0.076	0.000	0.000	0.000	0.000
83	A	93	LEU	0	-0.030	-0.022	11.923	-0.069	-0.069	0.000	0.000	0.000	0.000
84	A	94	THR	0	0.008	-0.006	11.383	-0.121	-0.121	0.000	0.000	0.000	0.000
85	A	95	ALA	0	-0.008	-0.001	10.735	-0.164	-0.164	0.000	0.000	0.000	0.000
86	A	96	ALA	0	0.004	0.003	7.263	-0.254	-0.254	0.000	0.000	0.000	0.000
87	A	97	LEU	0	-0.006	-0.007	6.622	-0.416	-0.416	0.000	0.000	0.000	0.000
88	A	98	LEU	0	0.041	0.021	8.063	-0.244	-0.244	0.000	0.000	0.000	0.000
89	A	99	GLN	0	-0.010	0.003	4.545	-0.542	-0.416	-0.001	-0.008	-0.118	0.000
90	A	100	PHE	0	-0.051	-0.023	2.253	-4.575	-3.106	3.814	-1.771	-3.512	-0.011
91	A	101	ASN	0	-0.017	0.001	3.286	-0.874	-0.310	0.071	0.112	-0.747	-0.003
92	A	102	ALA	0	0.030	0.041	3.747	0.384	0.689	0.000	-0.086	-0.220	0.000
93	A	103	PHE	0	0.016	-0.007	2.356	-8.215	-4.311	2.559	-3.143	-3.321	-0.031
94	A	104	PRO	0	-0.042	-0.020	3.746	0.675	1.011	0.010	-0.076	-0.270	0.000
95	A	105	ALA	0	0.048	0.016	6.881	-0.070	-0.070	0.000	0.000	0.000	0.000
96	A	106	SER	0	-0.085	-0.056	9.059	0.058	0.058	0.000	0.000	0.000	0.000
97	A	107	GLU	-1	-0.855	-0.906	5.222	0.524	0.524	0.000	0.000	0.000	0.000
98	A	108	GLU	-1	-0.840	-0.893	6.643	-0.796	-0.796	0.000	0.000	0.000	0.000
99	A	109	ILE	0	0.083	0.032	8.501	0.055	0.055	0.000	0.000	0.000	0.000
100	A	110	ASN	0	-0.059	-0.045	7.278	0.025	0.025	0.000	0.000	0.000	0.000
101	A	111	HIS	0	-0.029	-0.030	4.042	-0.102	0.247	0.003	-0.143	-0.210	-0.001
102	A	112	ARG	1	0.831	0.911	6.467	0.615	0.615	0.000	0.000	0.000	0.000
103	A	113	LYS	1	0.863	0.911	10.093	0.017	0.017	0.000	0.000	0.000	0.000
104	A	114	ARG	1	0.838	0.919	5.902	-1.215	-1.215	0.000	0.000	0.000	0.000
105	A	115	MET	0	0.002	-0.008	6.420	0.151	0.151	0.000	0.000	0.000	0.000
106	A	116	GLY	0	0.056	0.032	10.435	0.021	0.021	0.000	0.000	0.000	0.000
107	A	117	LEU	0	-0.061	-0.033	13.050	0.035	0.035	0.000	0.000	0.000	0.000
108	A	118	ILE	0	-0.029	-0.031	10.011	0.012	0.012	0.000	0.000	0.000	0.000
109	A	119	LEU	0	-0.001	-0.001	12.794	0.008	0.008	0.000	0.000	0.000	0.000
110	A	120	ARG	1	0.809	0.888	15.806	0.213	0.213	0.000	0.000	0.000	0.000
111	A	121	VAL	0	0.026	0.037	17.930	0.016	0.016	0.000	0.000	0.000	0.000
112	A	122	PRO	0	0.044	0.016	19.490	0.012	0.012	0.000	0.000	0.000	0.000
113	A	123	ALA	0	-0.003	-0.004	21.638	0.002	0.002	0.000	0.000	0.000	0.000
114	A	124	LEU	0	-0.023	0.001	15.142	0.030	0.030	0.000	0.000	0.000	0.000
115	A	125	GLN	0	0.032	0.033	17.347	0.016	0.016	0.000	0.000	0.000	0.000
116	A	126	ALA	0	-0.018	-0.002	18.697	-0.008	-0.008	0.000	0.000	0.000	0.000
117	A	127	TYR	0	-0.020	-0.022	16.575	0.013	0.013	0.000	0.000	0.000	0.000
118	A	128	SER	0	0.003	-0.014	14.628	0.002	0.002	0.000	0.000	0.000	0.000
119	A	129	VAL	0	0.022	0.022	15.970	-0.021	-0.021	0.000	0.000	0.000	0.000
120	A	130	VAL	0	-0.002	-0.005	17.890	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	131	MET	0	-0.008	0.013	12.471	0.040	0.040	0.000	0.000	0.000	0.000
122	A	132	TYR	0	0.059	0.003	12.578	-0.048	-0.048	0.000	0.000	0.000	0.000
123	A	133	GLU	-1	-0.823	-0.872	14.897	-0.085	-0.085	0.000	0.000	0.000	0.000
124	A	134	GLY	0	0.005	0.009	14.265	-0.016	-0.016	0.000	0.000	0.000	0.000
125	A	135	TRP	0	0.041	0.005	7.781	0.050	0.050	0.000	0.000	0.000	0.000
126	A	136	ARG	1	0.805	0.873	11.986	0.076	0.076	0.000	0.000	0.000	0.000
127	A	137	ASN	0	-0.083	-0.049	14.954	-0.016	-0.016	0.000	0.000	0.000	0.000
128	A	138	VAL	0	0.017	0.025	10.147	0.005	0.005	0.000	0.000	0.000	0.000
129	A	139	ILE	0	0.002	0.011	10.431	-0.016	-0.016	0.000	0.000	0.000	0.000
130	A	140	ALA	0	-0.006	-0.002	13.822	0.006	0.006	0.000	0.000	0.000	0.000
131	A	141	GLU	-1	-0.808	-0.879	15.109	0.019	0.019	0.000	0.000	0.000	0.000
132	A	142	TYR	0	0.013	0.031	13.986	0.016	0.016	0.000	0.000	0.000	0.000
133	A	143	VAL	0	0.008	-0.006	16.066	0.008	0.008	0.000	0.000	0.000	0.000
134	A	144	ALA	0	-0.014	-0.012	18.537	0.009	0.009	0.000	0.000	0.000	0.000
135	A	145	SER	0	-0.031	-0.027	18.802	0.017	0.017	0.000	0.000	0.000	0.000
136	A	146	ARG	1	0.781	0.876	17.741	0.206	0.206	0.000	0.000	0.000	0.000
137	A	147	LEU	0	-0.039	-0.013	21.070	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	148	GLY	0	-0.037	0.001	23.947	0.008	0.008	0.000	0.000	0.000	0.000
139	A	149	THR	0	-0.071	-0.050	24.324	0.011	0.011	0.000	0.000	0.000	0.000
140	A	150	SER	0	-0.034	-0.052	24.207	0.005	0.005	0.000	0.000	0.000	0.000
141	A	151	PRO	0	0.068	0.016	19.870	-0.011	-0.011	0.000	0.000	0.000	0.000
142	A	152	THR	0	-0.024	-0.027	21.634	-0.007	-0.007	0.000	0.000	0.000	0.000
143	A	153	ASP	-1	-0.772	-0.811	24.329	-0.062	-0.062	0.000	0.000	0.000	0.000
144	A	154	HIS	0	0.011	-0.007	24.379	-0.005	-0.005	0.000	0.000	0.000	0.000
145	A	155	VAL	0	0.036	0.030	23.525	-0.009	-0.009	0.000	0.000	0.000	0.000
146	A	156	PRO	0	0.030	0.016	20.473	-0.018	-0.018	0.000	0.000	0.000	0.000
147	A	157	ARG	1	0.906	0.954	19.747	0.048	0.048	0.000	0.000	0.000	0.000
148	A	158	THR	0	-0.037	-0.032	20.635	-0.010	-0.010	0.000	0.000	0.000	0.000
149	A	159	VAL	0	0.010	0.000	17.395	-0.018	-0.018	0.000	0.000	0.000	0.000
150	A	160	GLY	0	0.040	0.025	16.097	-0.040	-0.040	0.000	0.000	0.000	0.000
151	A	161	TYR	0	-0.024	-0.034	16.327	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	162	LEU	0	-0.022	-0.003	18.581	-0.018	-0.018	0.000	0.000	0.000	0.000
153	A	163	LEU	0	0.025	0.012	11.899	-0.023	-0.023	0.000	0.000	0.000	0.000
154	A	164	LEU	0	0.001	-0.003	13.897	-0.065	-0.065	0.000	0.000	0.000	0.000
155	A	165	GLY	0	-0.019	-0.004	15.186	-0.026	-0.026	0.000	0.000	0.000	0.000
156	A	166	VAL	0	-0.004	-0.002	14.662	-0.007	-0.007	0.000	0.000	0.000	0.000
157	A	167	ALA	0	0.010	0.005	11.474	-0.051	-0.051	0.000	0.000	0.000	0.000
158	A	168	MET	0	-0.022	-0.011	13.029	-0.055	-0.055	0.000	0.000	0.000	0.000
159	A	169	SER	0	-0.010	0.008	14.842	0.002	0.002	0.000	0.000	0.000	0.000
160	A	170	ALA	0	0.022	0.015	13.400	0.017	0.017	0.000	0.000	0.000	0.000
161	A	171	TYR	0	-0.010	-0.035	6.535	-0.128	-0.128	0.000	0.000	0.000	0.000
162	A	172	GLU	-1	-0.883	-0.926	12.980	-0.222	-0.222	0.000	0.000	0.000	0.000
163	A	173	GLN	0	-0.030	-0.010	16.351	0.041	0.041	0.000	0.000	0.000	0.000
164	A	174	TRP	0	0.007	-0.008	8.300	-0.070	-0.070	0.000	0.000	0.000	0.000
165	A	175	LEU	0	-0.069	-0.033	12.073	0.022	0.022	0.000	0.000	0.000	0.000
166	A	176	ASP	-1	-0.987	-0.977	15.348	-0.205	-0.205	0.000	0.000	0.000	0.000
167	A	177	ASP	-1	-0.824	-0.892	17.906	-0.286	-0.286	0.000	0.000	0.000	0.000
168	A	178	ASP	-1	-0.893	-0.949	16.564	-0.357	-0.357	0.000	0.000	0.000	0.000
169	A	179	SER	0	-0.168	-0.099	17.242	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	180	LEU	0	-0.007	0.010	17.274	-0.007	-0.007	0.000	0.000	0.000	0.000
171	A	181	GLU	-1	-0.864	-0.945	11.977	-0.988	-0.988	0.000	0.000	0.000	0.000
172	A	182	LEU	0	-0.008	0.006	7.776	0.017	0.017	0.000	0.000	0.000	0.000
173	A	183	ASN	0	0.002	-0.020	9.893	0.031	0.031	0.000	0.000	0.000	0.000
174	A	184	GLU	-1	-0.918	-0.949	11.286	-0.445	-0.445	0.000	0.000	0.000	0.000
175	A	185	LEU	0	0.032	0.033	14.446	0.066	0.066	0.000	0.000	0.000	0.000
176	A	186	LEU	0	-0.038	-0.021	9.014	0.053	0.053	0.000	0.000	0.000	0.000
177	A	187	ALA	0	-0.017	-0.006	13.221	0.074	0.074	0.000	0.000	0.000	0.000
178	A	188	SER	0	-0.025	-0.019	15.113	0.091	0.091	0.000	0.000	0.000	0.000
179	A	189	GLY	0	0.002	-0.002	17.005	0.054	0.054	0.000	0.000	0.000	0.000
180	A	190	MET	0	-0.045	-0.028	14.942	0.052	0.052	0.000	0.000	0.000	0.000
181	A	191	GLN	0	-0.038	-0.029	17.097	0.016	0.016	0.000	0.000	0.000	0.000
182	A	192	SER	0	0.005	0.001	20.120	0.044	0.044	0.000	0.000	0.000	0.000
183	A	193	LEU	0	-0.080	-0.043	17.662	0.033	0.033	0.000	0.000	0.000	0.000
184	A	194	TYR	0	-0.101	-0.041	19.546	0.032	0.032	0.000	0.000	0.000	0.000
185	A	195	ASP	-1	-0.849	-0.914	21.737	-0.258	-0.258	0.000	0.000	0.000	0.000
186	A	196	GLY	0	-0.029	0.001	24.381	0.024	0.024	0.000	0.000	0.000	0.000
187	A	197	LEU	0	-0.020	-0.031	24.627	0.005	0.005	0.000	0.000	0.000	0.000
188	A	198	SER	0	-0.048	-0.020	28.013	0.009	0.009	0.000	0.000	0.000	0.000
189	A	199	SER	0	0.046	0.023	29.464	0.010	0.010	0.000	0.000	0.000	0.000
190	A	200	LEU	0	-0.012	0.000	27.481	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	201	GLY	0	-0.011	-0.009	30.570	0.008	0.008	0.000	0.000	0.000	0.000
192	A	202	GLU	-1	-0.945	-0.964	33.322	-0.114	-0.114	0.000	0.000	0.000	0.000
193	A	203	PRO	0	-0.095	-0.041	35.134	-0.006	-0.006	0.000	0.000	0.000	0.000

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