FMO DATABASE

FMODB ID: 3JMRL

Calculation Name: 3E7D-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3E7D

Chain ID: A

ChEMBL ID:

UniProt ID: Q2YRF5

Base Structure: X-ray

Registration Date: 2023-09-23

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

DOI:

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	202
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2066835.224815
FMO2-HF: Nuclear repulsion	1992958.100373
FMO2-HF: Total energy	-73877.124442
FMO2-MP2: Total energy	-74093.340324

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:4:TYR)

Summations of interaction energy for fragment #1(A:4:TYR)

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.
-18.576	-10.668	6.656	-5.067	-9.498	0.024

Interaction energy analysis for fragmet #1(A:4:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.049 / q_NPA : 0.023

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	6	ARG	1	0.944	0.965	2.387	-19.266	-11.647	6.657	-5.036	-9.240	0.024
4	A	7	ASP	-1	-0.832	-0.907	4.406	-1.178	-0.951	0.000	-0.027	-0.200	0.000
5	A	8	GLY	0	0.038	0.014	7.654	-0.066	-0.066	0.000	0.000	0.000	0.000
6	A	9	GLN	0	-0.025	-0.025	9.205	0.095	0.095	0.000	0.000	0.000	0.000
7	A	10	ALA	0	0.038	0.019	8.850	0.114	0.114	0.000	0.000	0.000	0.000
8	A	11	ILE	0	-0.051	-0.031	4.704	0.107	0.169	-0.001	-0.004	-0.058	0.000
9	A	12	TYR	0	-0.005	0.016	8.741	0.304	0.304	0.000	0.000	0.000	0.000
10	A	13	ASP	-1	-0.792	-0.898	12.185	-0.576	-0.576	0.000	0.000	0.000	0.000
11	A	14	ARG	1	0.910	0.960	7.250	0.594	0.594	0.000	0.000	0.000	0.000
12	A	15	SER	0	-0.025	-0.022	11.367	0.150	0.150	0.000	0.000	0.000	0.000
13	A	16	PHE	0	0.014	-0.006	12.714	0.112	0.112	0.000	0.000	0.000	0.000
14	A	17	ALA	0	-0.027	-0.004	14.411	0.067	0.067	0.000	0.000	0.000	0.000
15	A	18	ILE	0	-0.019	-0.004	10.594	0.036	0.036	0.000	0.000	0.000	0.000
16	A	19	ILE	0	0.006	0.011	15.189	0.044	0.044	0.000	0.000	0.000	0.000
17	A	20	ARG	1	0.790	0.855	17.850	0.318	0.318	0.000	0.000	0.000	0.000
18	A	21	ALA	0	-0.051	-0.008	17.671	0.022	0.022	0.000	0.000	0.000	0.000
19	A	22	GLU	-1	-0.943	-0.972	15.831	-0.044	-0.044	0.000	0.000	0.000	0.000
20	A	23	ALA	0	-0.020	-0.020	20.148	0.018	0.018	0.000	0.000	0.000	0.000
21	A	24	ASP	-1	-0.815	-0.879	22.736	-0.071	-0.071	0.000	0.000	0.000	0.000
22	A	25	LEU	0	-0.017	-0.028	23.581	-0.004	-0.004	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.853	0.915	27.711	0.062	0.062	0.000	0.000	0.000	0.000
24	A	27	HIS	0	-0.028	-0.010	29.695	0.004	0.004	0.000	0.000	0.000	0.000
25	A	28	ILE	0	-0.020	-0.006	28.377	-0.002	-0.002	0.000	0.000	0.000	0.000
26	A	29	PRO	0	0.058	0.041	31.463	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	30	ALA	0	0.062	0.019	31.514	-0.011	-0.011	0.000	0.000	0.000	0.000
28	A	31	ASP	-1	-0.908	-0.956	31.026	-0.146	-0.146	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.020	-0.005	30.561	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	33	GLU	-1	-0.771	-0.838	24.798	-0.244	-0.244	0.000	0.000	0.000	0.000
31	A	34	LYS	1	0.990	0.979	24.693	0.239	0.239	0.000	0.000	0.000	0.000
32	A	35	LEU	0	-0.010	-0.007	24.233	-0.024	-0.024	0.000	0.000	0.000	0.000
33	A	36	ALA	0	0.031	0.018	24.949	-0.011	-0.011	0.000	0.000	0.000	0.000
34	A	37	VAL	0	-0.003	-0.003	20.032	-0.010	-0.010	0.000	0.000	0.000	0.000
35	A	38	ARG	1	0.874	0.932	18.856	0.420	0.420	0.000	0.000	0.000	0.000
36	A	39	VAL	0	0.023	0.003	20.572	-0.026	-0.026	0.000	0.000	0.000	0.000
37	A	40	ILE	0	0.032	0.028	18.388	-0.004	-0.004	0.000	0.000	0.000	0.000
38	A	41	HIS	0	-0.053	-0.026	13.696	0.047	0.047	0.000	0.000	0.000	0.000
39	A	42	ALA	0	-0.052	-0.017	16.290	-0.037	-0.037	0.000	0.000	0.000	0.000
40	A	43	CYS	0	-0.127	-0.054	18.205	0.003	0.003	0.000	0.000	0.000	0.000
41	A	44	GLY	0	0.018	0.022	16.208	0.025	0.025	0.000	0.000	0.000	0.000
42	A	45	MET	0	-0.008	0.002	16.835	0.049	0.049	0.000	0.000	0.000	0.000
43	A	46	VAL	0	0.099	0.044	18.455	-0.012	-0.012	0.000	0.000	0.000	0.000
44	A	47	ASP	-1	-0.834	-0.901	21.023	-0.077	-0.077	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.004	0.000	23.104	0.006	0.006	0.000	0.000	0.000	0.000
46	A	49	ALA	0	-0.002	-0.012	24.842	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	50	ASN	0	-0.041	-0.026	26.581	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	51	ASP	-1	-0.860	-0.915	28.663	-0.071	-0.071	0.000	0.000	0.000	0.000
49	A	52	LEU	0	-0.076	-0.012	26.785	-0.005	-0.005	0.000	0.000	0.000	0.000
50	A	53	ALA	0	0.007	0.004	30.774	0.009	0.009	0.000	0.000	0.000	0.000
51	A	54	PHE	0	-0.018	-0.027	32.696	-0.011	-0.011	0.000	0.000	0.000	0.000
52	A	55	SER	0	0.040	0.049	36.208	0.006	0.006	0.000	0.000	0.000	0.000
53	A	56	GLU	-1	-0.863	-0.952	38.097	-0.098	-0.098	0.000	0.000	0.000	0.000
54	A	57	GLY	0	-0.006	0.003	37.991	0.001	0.001	0.000	0.000	0.000	0.000
55	A	58	ALA	0	0.005	-0.002	35.688	-0.004	-0.004	0.000	0.000	0.000	0.000
56	A	59	GLY	0	0.042	0.015	33.497	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	60	LYS	1	0.866	0.910	34.142	0.110	0.110	0.000	0.000	0.000	0.000
58	A	61	ALA	0	-0.015	0.005	36.610	-0.002	-0.002	0.000	0.000	0.000	0.000
59	A	62	GLY	0	0.058	0.018	34.647	-0.001	-0.001	0.000	0.000	0.000	0.000
60	A	63	ARG	1	0.861	0.936	28.719	0.196	0.196	0.000	0.000	0.000	0.000
61	A	64	ASN	0	-0.016	-0.017	34.190	0.004	0.004	0.000	0.000	0.000	0.000
62	A	65	ALA	0	0.078	0.053	37.345	0.001	0.001	0.000	0.000	0.000	0.000
63	A	66	LEU	0	-0.012	-0.006	31.321	-0.001	-0.001	0.000	0.000	0.000	0.000
64	A	67	LEU	0	-0.028	-0.018	33.768	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	68	ALA	0	-0.027	-0.001	36.322	0.002	0.002	0.000	0.000	0.000	0.000
66	A	69	GLY	0	0.029	0.019	37.543	0.006	0.006	0.000	0.000	0.000	0.000
67	A	70	ALA	0	-0.053	-0.007	37.436	0.001	0.001	0.000	0.000	0.000	0.000
68	A	71	PRO	0	0.004	0.010	36.500	-0.012	-0.012	0.000	0.000	0.000	0.000
69	A	72	ILE	0	0.016	-0.011	31.033	0.001	0.001	0.000	0.000	0.000	0.000
70	A	73	LEU	0	-0.014	-0.004	34.784	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	74	CYS	0	-0.016	0.004	32.047	-0.006	-0.006	0.000	0.000	0.000	0.000
72	A	75	ASP	-1	-0.718	-0.862	32.899	-0.142	-0.142	0.000	0.000	0.000	0.000
73	A	76	ALA	0	-0.029	-0.024	30.862	0.007	0.007	0.000	0.000	0.000	0.000
74	A	77	ARG	1	0.885	0.935	26.982	0.203	0.203	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.016	-0.002	25.380	-0.012	-0.012	0.000	0.000	0.000	0.000
76	A	79	VAL	0	-0.043	-0.007	26.034	-0.020	-0.020	0.000	0.000	0.000	0.000
77	A	80	ALA	0	0.043	0.009	27.521	-0.013	-0.013	0.000	0.000	0.000	0.000
78	A	81	GLU	-1	-0.874	-0.931	25.132	-0.255	-0.255	0.000	0.000	0.000	0.000
79	A	82	GLY	0	0.002	0.019	23.184	-0.028	-0.028	0.000	0.000	0.000	0.000
80	A	83	ILE	0	-0.025	-0.014	23.397	-0.024	-0.024	0.000	0.000	0.000	0.000
81	A	84	THR	0	-0.038	-0.021	21.773	-0.022	-0.022	0.000	0.000	0.000	0.000
82	A	85	ARG	1	1.028	0.985	24.281	0.246	0.246	0.000	0.000	0.000	0.000
83	A	86	SER	0	0.016	0.016	23.023	0.015	0.015	0.000	0.000	0.000	0.000
84	A	87	ARG	1	0.806	0.899	22.011	0.358	0.358	0.000	0.000	0.000	0.000
85	A	88	LEU	0	-0.069	-0.024	26.109	0.012	0.012	0.000	0.000	0.000	0.000
86	A	89	PRO	0	-0.033	-0.005	29.710	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	90	ALA	0	0.019	0.006	32.190	0.006	0.006	0.000	0.000	0.000	0.000
88	A	91	ASP	-1	-0.919	-0.937	33.835	-0.183	-0.183	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.074	-0.045	33.127	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.965	0.979	33.713	0.134	0.134	0.000	0.000	0.000	0.000
91	A	94	VAL	0	-0.012	-0.001	30.389	0.002	0.002	0.000	0.000	0.000	0.000
92	A	95	ILE	0	-0.038	-0.018	33.767	0.001	0.001	0.000	0.000	0.000	0.000
93	A	96	TYR	0	0.005	-0.011	33.882	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	97	THR	0	0.030	0.003	35.979	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	98	LEU	0	0.001	0.012	35.386	0.007	0.007	0.000	0.000	0.000	0.000
96	A	99	SER	0	-0.030	-0.023	36.075	0.002	0.002	0.000	0.000	0.000	0.000
97	A	100	ASP	-1	-0.801	-0.859	38.423	-0.096	-0.096	0.000	0.000	0.000	0.000
98	A	101	PRO	0	0.010	-0.001	41.811	0.003	0.003	0.000	0.000	0.000	0.000
99	A	102	SER	0	-0.043	-0.045	44.197	0.005	0.005	0.000	0.000	0.000	0.000
100	A	103	VAL	0	0.023	0.003	41.810	0.005	0.005	0.000	0.000	0.000	0.000
101	A	104	PRO	0	-0.044	-0.034	43.455	0.003	0.003	0.000	0.000	0.000	0.000
102	A	105	GLU	-1	-0.790	-0.886	45.751	-0.058	-0.058	0.000	0.000	0.000	0.000
103	A	106	LEU	0	0.029	0.014	46.619	0.004	0.004	0.000	0.000	0.000	0.000
104	A	107	ALA	0	-0.023	-0.016	45.444	0.001	0.001	0.000	0.000	0.000	0.000
105	A	108	LYS	1	0.793	0.875	47.479	0.063	0.063	0.000	0.000	0.000	0.000
106	A	109	LYS	1	0.892	0.976	50.510	0.069	0.069	0.000	0.000	0.000	0.000
107	A	110	ILE	0	-0.049	-0.020	46.906	0.002	0.002	0.000	0.000	0.000	0.000
108	A	111	GLY	0	0.006	0.024	50.514	0.001	0.001	0.000	0.000	0.000	0.000
109	A	112	ASN	0	0.066	0.041	44.846	-0.002	-0.002	0.000	0.000	0.000	0.000
110	A	113	THR	0	0.002	-0.005	41.388	-0.002	-0.002	0.000	0.000	0.000	0.000
111	A	114	ARG	1	1.016	0.986	40.744	0.082	0.082	0.000	0.000	0.000	0.000
112	A	115	SER	0	0.003	-0.011	37.203	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	116	ALA	0	0.002	0.017	39.558	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	117	ALA	0	0.056	0.020	42.454	0.000	0.000	0.000	0.000	0.000	0.000
115	A	118	ALA	0	-0.014	0.000	40.356	0.000	0.000	0.000	0.000	0.000	0.000
116	A	119	LEU	0	0.034	0.016	39.747	-0.003	-0.003	0.000	0.000	0.000	0.000
117	A	120	ASP	-1	-0.822	-0.890	43.040	-0.076	-0.076	0.000	0.000	0.000	0.000
118	A	121	LEU	0	-0.054	-0.037	43.207	0.000	0.000	0.000	0.000	0.000	0.000
119	A	122	TRP	0	-0.037	-0.031	37.285	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	123	LEU	0	0.025	0.021	43.155	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	124	PRO	0	-0.045	-0.025	45.610	0.001	0.001	0.000	0.000	0.000	0.000
122	A	125	HIS	0	-0.028	-0.023	41.737	-0.004	-0.004	0.000	0.000	0.000	0.000
123	A	126	ILE	0	-0.012	0.006	42.253	-0.006	-0.006	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.891	-0.929	42.843	-0.091	-0.091	0.000	0.000	0.000	0.000
125	A	128	GLY	0	0.006	0.008	42.902	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	129	SER	0	-0.093	-0.064	38.961	-0.008	-0.008	0.000	0.000	0.000	0.000
127	A	130	ILE	0	-0.012	0.005	33.160	0.002	0.002	0.000	0.000	0.000	0.000
128	A	131	VAL	0	0.018	0.019	36.031	-0.004	-0.004	0.000	0.000	0.000	0.000
129	A	132	ALA	0	0.010	-0.003	31.267	-0.003	-0.003	0.000	0.000	0.000	0.000
130	A	133	ILE	0	-0.015	-0.011	33.327	-0.002	-0.002	0.000	0.000	0.000	0.000
131	A	134	GLY	0	0.031	0.004	29.978	0.000	0.000	0.000	0.000	0.000	0.000
132	A	135	ASN	0	-0.118	-0.070	30.004	0.000	0.000	0.000	0.000	0.000	0.000
133	A	136	ALA	0	0.012	0.000	32.115	0.008	0.008	0.000	0.000	0.000	0.000
134	A	137	PRO	0	0.052	0.027	35.416	-0.001	-0.001	0.000	0.000	0.000	0.000
135	A	138	THR	0	-0.020	-0.020	37.835	0.001	0.001	0.000	0.000	0.000	0.000
136	A	139	ALA	0	-0.010	0.003	37.901	0.003	0.003	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.013	-0.002	37.111	0.000	0.000	0.000	0.000	0.000	0.000
138	A	141	PHE	0	0.041	0.002	40.063	0.002	0.002	0.000	0.000	0.000	0.000
139	A	142	ARG	1	0.811	0.899	43.084	0.075	0.075	0.000	0.000	0.000	0.000
140	A	143	LEU	0	-0.007	-0.014	40.257	0.001	0.001	0.000	0.000	0.000	0.000
141	A	144	PHE	0	0.004	-0.001	41.323	0.001	0.001	0.000	0.000	0.000	0.000
142	A	145	GLU	-1	-0.835	-0.905	46.012	-0.064	-0.064	0.000	0.000	0.000	0.000
143	A	146	LEU	0	-0.052	-0.023	45.093	0.002	0.002	0.000	0.000	0.000	0.000
144	A	147	LEU	0	-0.033	-0.021	43.978	0.001	0.001	0.000	0.000	0.000	0.000
145	A	148	ASP	-1	-0.825	-0.881	48.415	-0.062	-0.062	0.000	0.000	0.000	0.000
146	A	149	ALA	0	-0.066	-0.020	51.352	0.003	0.003	0.000	0.000	0.000	0.000
147	A	150	GLY	0	-0.038	-0.021	51.815	0.001	0.001	0.000	0.000	0.000	0.000
148	A	151	ALA	0	-0.048	-0.017	47.823	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	152	PRO	0	0.010	0.005	47.262	0.000	0.000	0.000	0.000	0.000	0.000
150	A	153	LYS	1	0.909	0.946	45.644	0.074	0.074	0.000	0.000	0.000	0.000
151	A	154	PRO	0	-0.018	0.001	40.299	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	155	ALA	0	-0.004	-0.002	39.312	0.005	0.005	0.000	0.000	0.000	0.000
153	A	156	LEU	0	-0.069	-0.035	33.963	0.000	0.000	0.000	0.000	0.000	0.000
154	A	157	ILE	0	-0.002	0.008	37.247	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	158	ILE	0	-0.025	-0.015	30.544	0.000	0.000	0.000	0.000	0.000	0.000
156	A	159	GLY	0	0.035	0.008	33.870	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	160	MET	0	-0.034	-0.027	28.707	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	161	PRO	0	-0.001	0.017	30.157	-0.008	-0.008	0.000	0.000	0.000	0.000
159	A	162	VAL	0	0.031	0.021	27.577	0.005	0.005	0.000	0.000	0.000	0.000
160	A	163	GLY	0	0.000	-0.011	30.739	0.004	0.004	0.000	0.000	0.000	0.000
161	A	164	PHE	0	-0.038	-0.048	30.369	0.004	0.004	0.000	0.000	0.000	0.000
162	A	165	VAL	0	0.008	0.000	35.176	0.006	0.006	0.000	0.000	0.000	0.000
163	A	166	GLY	0	0.065	0.042	38.163	-0.005	-0.005	0.000	0.000	0.000	0.000
164	A	167	ALA	0	-0.023	-0.004	33.876	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	168	ALA	0	-0.001	-0.003	35.576	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	169	GLU	-1	-0.828	-0.923	36.510	-0.060	-0.060	0.000	0.000	0.000	0.000
167	A	170	SER	0	-0.026	-0.011	37.805	-0.003	-0.003	0.000	0.000	0.000	0.000
168	A	171	LYS	1	0.803	0.896	31.779	0.101	0.101	0.000	0.000	0.000	0.000
169	A	172	ASP	-1	-0.798	-0.865	37.525	-0.067	-0.067	0.000	0.000	0.000	0.000
170	A	173	GLU	-1	-0.836	-0.907	39.774	-0.061	-0.061	0.000	0.000	0.000	0.000
171	A	174	LEU	0	-0.044	-0.017	37.448	0.000	0.000	0.000	0.000	0.000	0.000
172	A	175	ALA	0	-0.029	-0.024	38.757	0.000	0.000	0.000	0.000	0.000	0.000
173	A	176	ALA	0	-0.026	0.003	40.723	0.002	0.002	0.000	0.000	0.000	0.000
174	A	177	ASN	0	0.025	0.002	44.190	0.001	0.001	0.000	0.000	0.000	0.000
175	A	178	SER	0	0.012	0.018	42.377	0.001	0.001	0.000	0.000	0.000	0.000
176	A	179	ARG	1	0.734	0.825	44.015	0.063	0.063	0.000	0.000	0.000	0.000
177	A	180	GLY	0	0.005	0.005	46.570	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	VAL	0	-0.051	-0.017	41.304	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	182	PRO	0	0.023	0.021	39.403	0.001	0.001	0.000	0.000	0.000	0.000
180	A	183	TYR	0	0.014	0.001	37.026	-0.005	-0.005	0.000	0.000	0.000	0.000
181	A	184	VAL	0	-0.001	-0.009	31.108	-0.001	-0.001	0.000	0.000	0.000	0.000
182	A	185	ILE	0	-0.016	0.002	32.844	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	186	VAL	0	0.016	0.012	27.522	-0.004	-0.004	0.000	0.000	0.000	0.000
184	A	187	ARG	1	0.829	0.875	30.762	0.070	0.070	0.000	0.000	0.000	0.000
185	A	188	GLY	0	0.058	0.032	31.337	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	189	ARG	1	0.972	0.971	31.011	0.040	0.040	0.000	0.000	0.000	0.000
187	A	190	ARG	1	0.769	0.853	24.390	0.079	0.079	0.000	0.000	0.000	0.000
188	A	191	GLY	0	0.071	0.014	26.684	0.004	0.004	0.000	0.000	0.000	0.000
189	A	192	GLY	0	0.037	0.019	25.915	-0.006	-0.006	0.000	0.000	0.000	0.000
190	A	193	SER	0	0.007	-0.013	25.356	-0.005	-0.005	0.000	0.000	0.000	0.000
191	A	194	ALA	0	0.027	0.020	20.838	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	195	MET	0	0.027	0.028	22.890	-0.013	-0.013	0.000	0.000	0.000	0.000
193	A	196	THR	0	0.045	0.009	24.345	0.001	0.001	0.000	0.000	0.000	0.000
194	A	197	ALA	0	0.023	0.013	24.008	0.002	0.002	0.000	0.000	0.000	0.000
195	A	198	ALA	0	-0.045	-0.009	22.030	-0.012	-0.012	0.000	0.000	0.000	0.000
196	A	199	ALA	0	0.041	0.012	23.665	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	200	VAL	0	0.034	0.016	27.036	0.003	0.003	0.000	0.000	0.000	0.000
198	A	201	ASN	0	0.015	0.000	23.370	0.001	0.001	0.000	0.000	0.000	0.000
199	A	202	ALA	0	-0.014	0.010	24.866	-0.011	-0.011	0.000	0.000	0.000	0.000
200	A	203	LEU	0	-0.056	-0.018	25.772	0.004	0.004	0.000	0.000	0.000	0.000
201	A	204	ALA	0	0.004	0.016	27.510	0.011	0.011	0.000	0.000	0.000	0.000
202	A	205	SER	0	-0.023	-0.007	25.649	-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:4:TYR)