FMO DATABASE

FMODB ID: YVQL2

Calculation Name: 4NN1-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4NN1

Chain ID: A

ChEMBL ID:

UniProt ID: O86312

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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2086533.617907
FMO2-HF: Nuclear repulsion	2006951.2419
FMO2-HF: Total energy	-79582.376007
FMO2-MP2: Total energy	-79812.013916

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:6:LEU)

Summations of interaction energy for fragment #1(A:6:LEU)

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.
-14.374	-8.749	1.611	-2.774	-4.463	0.024

Interaction energy analysis for fragmet #1(A:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.055 / q_NPA : 0.016

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	8	ALA	0	0.022	0.002	2.522	-3.926	-0.805	1.312	-1.784	-2.649	0.012
4	A	9	HIS	0	0.082	0.040	2.966	-5.664	-3.945	0.253	-0.673	-1.299	0.009
5	A	10	ALA	0	-0.012	-0.009	4.761	-1.581	-1.423	-0.001	-0.029	-0.128	0.000
6	A	11	ARG	1	1.015	1.014	6.758	-1.218	-1.218	0.000	0.000	0.000	0.000
7	A	12	ILE	0	-0.014	0.005	7.199	-0.413	-0.413	0.000	0.000	0.000	0.000
8	A	13	ARG	1	0.845	0.933	6.965	-0.892	-0.892	0.000	0.000	0.000	0.000
9	A	14	GLU	-1	-0.982	-0.986	10.579	0.333	0.333	0.000	0.000	0.000	0.000
10	A	15	ALA	0	0.057	0.023	12.453	-0.118	-0.118	0.000	0.000	0.000	0.000
11	A	16	ALA	0	-0.018	-0.019	13.747	-0.102	-0.102	0.000	0.000	0.000	0.000
12	A	17	ILE	0	0.013	0.012	13.954	-0.084	-0.084	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.770	-0.848	16.915	0.284	0.284	0.000	0.000	0.000	0.000
14	A	19	GLN	0	-0.017	-0.023	18.346	-0.070	-0.070	0.000	0.000	0.000	0.000
15	A	20	PHE	0	-0.043	-0.040	16.952	-0.031	-0.031	0.000	0.000	0.000	0.000
16	A	21	GLY	0	0.032	0.028	20.723	-0.033	-0.033	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.821	0.890	21.271	-0.297	-0.297	0.000	0.000	0.000	0.000
18	A	23	HIS	0	-0.041	-0.018	23.092	-0.037	-0.037	0.000	0.000	0.000	0.000
19	A	24	GLY	0	0.034	0.041	24.532	-0.013	-0.013	0.000	0.000	0.000	0.000
20	A	25	PHE	0	0.068	0.013	20.642	0.025	0.025	0.000	0.000	0.000	0.000
21	A	26	GLY	0	-0.051	-0.010	23.371	0.020	0.020	0.000	0.000	0.000	0.000
22	A	27	VAL	0	0.037	0.034	20.750	-0.003	-0.003	0.000	0.000	0.000	0.000
23	A	28	GLY	0	0.039	0.013	22.161	0.012	0.012	0.000	0.000	0.000	0.000
24	A	29	LEU	0	0.078	0.024	16.982	0.020	0.020	0.000	0.000	0.000	0.000
25	A	30	ARG	1	0.919	0.956	17.463	-0.277	-0.277	0.000	0.000	0.000	0.000
26	A	31	ALA	0	0.088	0.050	18.934	0.018	0.018	0.000	0.000	0.000	0.000
27	A	32	ILE	0	-0.017	0.004	14.269	0.019	0.019	0.000	0.000	0.000	0.000
28	A	33	ALA	0	-0.045	-0.028	13.895	0.068	0.068	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.947	-0.969	14.626	0.398	0.398	0.000	0.000	0.000	0.000
30	A	35	ALA	0	-0.013	-0.006	16.666	0.004	0.004	0.000	0.000	0.000	0.000
31	A	36	ALA	0	-0.011	-0.014	11.313	0.010	0.010	0.000	0.000	0.000	0.000
32	A	37	GLY	0	-0.017	0.020	12.220	0.069	0.069	0.000	0.000	0.000	0.000
33	A	38	VAL	0	-0.071	-0.045	9.110	0.094	0.094	0.000	0.000	0.000	0.000
34	A	39	SER	0	0.028	0.012	12.606	-0.061	-0.061	0.000	0.000	0.000	0.000
35	A	40	ALA	0	0.064	0.001	13.376	0.095	0.095	0.000	0.000	0.000	0.000
36	A	41	ALA	0	-0.017	-0.005	14.677	0.022	0.022	0.000	0.000	0.000	0.000
37	A	42	LEU	0	0.024	0.011	7.150	-0.047	-0.047	0.000	0.000	0.000	0.000
38	A	43	VAL	0	0.045	0.021	9.665	0.251	0.251	0.000	0.000	0.000	0.000
39	A	44	ILE	0	-0.026	-0.017	11.514	0.016	0.016	0.000	0.000	0.000	0.000
40	A	45	HIS	0	-0.031	-0.008	9.748	-0.071	-0.071	0.000	0.000	0.000	0.000
41	A	46	HIS	0	-0.063	-0.024	3.242	-0.604	0.023	0.047	-0.288	-0.387	0.003
42	A	47	PHE	0	-0.007	-0.018	8.465	-0.146	-0.146	0.000	0.000	0.000	0.000
43	A	48	GLY	0	0.019	0.035	11.787	-0.139	-0.139	0.000	0.000	0.000	0.000
44	A	49	SER	0	-0.025	-0.027	14.589	-0.041	-0.041	0.000	0.000	0.000	0.000
45	A	50	LYS	1	0.875	0.915	16.340	-0.274	-0.274	0.000	0.000	0.000	0.000
46	A	51	GLU	-1	-0.924	-0.957	18.348	0.239	0.239	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.003	0.001	15.794	-0.009	-0.009	0.000	0.000	0.000	0.000
48	A	53	LEU	0	0.000	0.002	12.517	0.031	0.031	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.905	0.967	14.766	-0.219	-0.219	0.000	0.000	0.000	0.000
50	A	55	LYS	1	0.935	0.952	16.185	-0.205	-0.205	0.000	0.000	0.000	0.000
51	A	56	ALA	0	-0.008	0.003	11.269	-0.028	-0.028	0.000	0.000	0.000	0.000
52	A	57	CYS	0	-0.065	-0.031	12.705	0.037	0.037	0.000	0.000	0.000	0.000
53	A	58	ASP	-1	-0.769	-0.879	14.873	0.200	0.200	0.000	0.000	0.000	0.000
54	A	59	ASP	-1	-0.845	-0.908	14.316	0.149	0.149	0.000	0.000	0.000	0.000
55	A	60	PHE	0	0.057	0.019	11.375	0.003	0.003	0.000	0.000	0.000	0.000
56	A	61	VAL	0	0.055	0.027	13.995	-0.040	-0.040	0.000	0.000	0.000	0.000
57	A	62	ALA	0	-0.006	-0.009	17.330	-0.028	-0.028	0.000	0.000	0.000	0.000
58	A	63	GLU	-1	-0.813	-0.875	14.244	-0.048	-0.048	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.916	-0.950	13.732	0.024	0.024	0.000	0.000	0.000	0.000
60	A	65	ILE	0	-0.011	-0.011	16.995	-0.018	-0.018	0.000	0.000	0.000	0.000
61	A	66	ARG	1	0.710	0.823	17.825	0.026	0.026	0.000	0.000	0.000	0.000
62	A	67	SER	0	-0.027	-0.022	17.080	-0.014	-0.014	0.000	0.000	0.000	0.000
63	A	68	SER	0	-0.005	0.017	19.425	-0.007	-0.007	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.972	0.965	21.614	-0.035	-0.035	0.000	0.000	0.000	0.000
65	A	70	ALA	0	0.031	0.006	22.559	-0.005	-0.005	0.000	0.000	0.000	0.000
66	A	71	ALA	0	-0.010	0.005	21.786	-0.008	-0.008	0.000	0.000	0.000	0.000
67	A	72	ALA	0	-0.010	-0.001	23.877	-0.004	-0.004	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.010	-0.002	27.108	0.001	0.001	0.000	0.000	0.000	0.000
69	A	74	LYS	1	0.851	0.917	24.192	0.072	0.072	0.000	0.000	0.000	0.000
70	A	75	SER	0	-0.037	-0.001	27.384	-0.004	-0.004	0.000	0.000	0.000	0.000
71	A	76	ASN	0	0.006	-0.001	29.413	0.008	0.008	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.829	-0.904	30.071	-0.041	-0.041	0.000	0.000	0.000	0.000
73	A	78	PRO	0	0.035	0.004	30.762	0.000	0.000	0.000	0.000	0.000	0.000
74	A	79	THR	0	-0.013	-0.029	30.382	0.006	0.006	0.000	0.000	0.000	0.000
75	A	80	THR	0	-0.012	-0.006	26.183	0.005	0.005	0.000	0.000	0.000	0.000
76	A	81	TRP	0	0.002	0.010	26.915	0.008	0.008	0.000	0.000	0.000	0.000
77	A	82	LEU	0	-0.023	-0.008	29.330	0.007	0.007	0.000	0.000	0.000	0.000
78	A	83	ALA	0	0.004	-0.001	26.100	0.005	0.005	0.000	0.000	0.000	0.000
79	A	84	GLN	0	-0.006	-0.014	23.766	0.010	0.010	0.000	0.000	0.000	0.000
80	A	85	MET	0	-0.030	-0.010	26.008	0.012	0.012	0.000	0.000	0.000	0.000
81	A	86	ALA	0	-0.018	0.004	27.127	0.007	0.007	0.000	0.000	0.000	0.000
82	A	87	GLU	-1	-0.877	-0.937	22.410	0.031	0.031	0.000	0.000	0.000	0.000
83	A	88	ILE	0	0.018	0.021	24.109	0.013	0.013	0.000	0.000	0.000	0.000
84	A	89	GLU	-1	-0.797	-0.884	25.739	0.075	0.075	0.000	0.000	0.000	0.000
85	A	90	SER	0	-0.095	-0.064	20.817	0.018	0.018	0.000	0.000	0.000	0.000
86	A	91	TYR	0	0.008	-0.001	20.535	0.020	0.020	0.000	0.000	0.000	0.000
87	A	92	ALA	0	0.003	-0.003	22.026	0.012	0.012	0.000	0.000	0.000	0.000
88	A	93	PRO	0	-0.017	-0.010	18.487	0.010	0.010	0.000	0.000	0.000	0.000
89	A	94	LEU	0	0.028	0.010	16.959	0.020	0.020	0.000	0.000	0.000	0.000
90	A	95	MET	0	0.017	0.013	20.051	0.005	0.005	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.036	0.030	22.773	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	97	TYR	0	-0.054	-0.063	18.783	0.017	0.017	0.000	0.000	0.000	0.000
93	A	98	LEU	0	-0.025	-0.026	21.834	-0.004	-0.004	0.000	0.000	0.000	0.000
94	A	99	VAL	0	0.018	-0.001	23.522	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	100	ARG	1	0.826	0.919	24.174	-0.188	-0.188	0.000	0.000	0.000	0.000
96	A	101	SER	0	0.012	0.003	22.534	0.000	0.000	0.000	0.000	0.000	0.000
97	A	102	MET	0	-0.025	0.001	25.363	-0.006	-0.006	0.000	0.000	0.000	0.000
98	A	103	GLN	0	0.058	0.027	28.895	0.003	0.003	0.000	0.000	0.000	0.000
99	A	104	SER	0	-0.045	-0.010	26.766	-0.001	-0.001	0.000	0.000	0.000	0.000
100	A	105	GLY	0	0.034	0.033	27.697	0.009	0.009	0.000	0.000	0.000	0.000
101	A	106	GLY	0	-0.059	-0.049	28.143	-0.008	-0.008	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.802	-0.899	27.404	0.103	0.103	0.000	0.000	0.000	0.000
103	A	108	LEU	0	0.012	-0.002	20.783	-0.005	-0.005	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.004	0.008	23.599	0.003	0.003	0.000	0.000	0.000	0.000
105	A	110	LYS	1	0.843	0.902	25.586	-0.099	-0.099	0.000	0.000	0.000	0.000
106	A	111	MET	0	-0.027	-0.016	23.065	-0.008	-0.008	0.000	0.000	0.000	0.000
107	A	112	LEU	0	-0.020	0.010	20.484	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	113	TRP	0	0.042	0.007	23.675	-0.013	-0.013	0.000	0.000	0.000	0.000
109	A	114	GLN	0	0.012	0.009	26.649	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	115	LYS	1	0.914	0.970	17.012	-0.114	-0.114	0.000	0.000	0.000	0.000
111	A	116	MET	0	-0.039	-0.027	22.491	-0.007	-0.007	0.000	0.000	0.000	0.000
112	A	117	ILE	0	-0.029	-0.011	24.473	-0.010	-0.010	0.000	0.000	0.000	0.000
113	A	118	ASP	-1	-0.806	-0.890	25.342	0.028	0.028	0.000	0.000	0.000	0.000
114	A	119	ASN	0	-0.013	-0.015	20.137	-0.013	-0.013	0.000	0.000	0.000	0.000
115	A	120	ALA	0	-0.002	0.006	24.528	-0.008	-0.008	0.000	0.000	0.000	0.000
116	A	121	GLU	-1	-0.849	-0.934	27.614	0.001	0.001	0.000	0.000	0.000	0.000
117	A	122	GLU	-1	-0.882	-0.916	22.777	-0.035	-0.035	0.000	0.000	0.000	0.000
118	A	123	TYR	0	0.054	0.005	24.080	-0.007	-0.007	0.000	0.000	0.000	0.000
119	A	124	LEU	0	-0.017	-0.008	26.963	-0.003	-0.003	0.000	0.000	0.000	0.000
120	A	125	ASP	-1	-0.829	-0.890	30.132	-0.030	-0.030	0.000	0.000	0.000	0.000
121	A	126	GLU	-1	-0.811	-0.884	24.824	-0.067	-0.067	0.000	0.000	0.000	0.000
122	A	127	GLY	0	0.019	0.019	29.182	-0.005	-0.005	0.000	0.000	0.000	0.000
123	A	128	VAL	0	-0.064	-0.034	31.293	0.000	0.000	0.000	0.000	0.000	0.000
124	A	129	ARG	1	0.720	0.835	28.092	0.041	0.041	0.000	0.000	0.000	0.000
125	A	130	ALA	0	-0.051	-0.016	30.658	-0.002	-0.002	0.000	0.000	0.000	0.000
126	A	131	GLY	0	-0.014	0.003	32.804	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	132	THR	0	-0.058	-0.034	31.931	0.004	0.004	0.000	0.000	0.000	0.000
128	A	133	VAL	0	-0.024	-0.009	33.100	0.005	0.005	0.000	0.000	0.000	0.000
129	A	134	LYS	1	1.009	1.006	36.117	0.001	0.001	0.000	0.000	0.000	0.000
130	A	135	PRO	0	0.087	0.052	38.032	0.002	0.002	0.000	0.000	0.000	0.000
131	A	136	SER	0	-0.015	-0.021	38.420	0.003	0.003	0.000	0.000	0.000	0.000
132	A	137	ARG	1	0.904	0.953	40.171	-0.008	-0.008	0.000	0.000	0.000	0.000
133	A	138	ASP	-1	-0.824	-0.924	39.625	0.009	0.009	0.000	0.000	0.000	0.000
134	A	139	PRO	0	0.006	0.005	35.211	0.003	0.003	0.000	0.000	0.000	0.000
135	A	140	ARG	1	0.837	0.912	29.684	-0.018	-0.018	0.000	0.000	0.000	0.000
136	A	141	ALA	0	0.018	0.012	34.866	0.005	0.005	0.000	0.000	0.000	0.000
137	A	142	ARG	1	0.825	0.903	35.267	0.003	0.003	0.000	0.000	0.000	0.000
138	A	143	ALA	0	0.041	0.010	31.266	0.002	0.002	0.000	0.000	0.000	0.000
139	A	144	ARG	1	0.927	0.969	32.653	-0.038	-0.038	0.000	0.000	0.000	0.000
140	A	145	PHE	0	0.018	0.004	33.944	0.005	0.005	0.000	0.000	0.000	0.000
141	A	146	LEU	0	0.030	0.020	33.579	0.003	0.003	0.000	0.000	0.000	0.000
142	A	147	ALA	0	-0.011	0.011	29.890	0.003	0.003	0.000	0.000	0.000	0.000
143	A	148	ILE	0	-0.051	-0.033	31.596	0.006	0.006	0.000	0.000	0.000	0.000
144	A	149	THR	0	-0.009	-0.017	33.876	0.004	0.004	0.000	0.000	0.000	0.000
145	A	150	GLY	0	0.039	0.036	32.652	0.002	0.002	0.000	0.000	0.000	0.000
146	A	151	GLY	0	-0.032	-0.022	30.354	0.003	0.003	0.000	0.000	0.000	0.000
147	A	152	GLY	0	-0.011	-0.017	30.986	0.006	0.006	0.000	0.000	0.000	0.000
148	A	153	GLY	0	0.022	0.016	33.772	0.001	0.001	0.000	0.000	0.000	0.000
149	A	154	PHE	0	0.010	0.001	27.886	0.003	0.003	0.000	0.000	0.000	0.000
150	A	155	LEU	0	-0.058	-0.033	28.862	0.005	0.005	0.000	0.000	0.000	0.000
151	A	156	LEU	0	0.000	-0.003	32.497	0.002	0.002	0.000	0.000	0.000	0.000
152	A	157	TYR	0	-0.083	-0.060	34.067	0.002	0.002	0.000	0.000	0.000	0.000
153	A	158	LEU	0	0.013	-0.007	29.700	0.001	0.001	0.000	0.000	0.000	0.000
154	A	159	GLN	0	-0.072	-0.026	34.271	0.001	0.001	0.000	0.000	0.000	0.000
155	A	160	MET	0	-0.049	-0.031	36.358	0.000	0.000	0.000	0.000	0.000	0.000
156	A	161	HIS	0	-0.030	-0.015	35.197	0.001	0.001	0.000	0.000	0.000	0.000
157	A	162	GLU	-1	-0.900	-0.942	37.746	0.059	0.059	0.000	0.000	0.000	0.000
158	A	163	ASN	0	-0.004	-0.005	33.840	0.007	0.007	0.000	0.000	0.000	0.000
159	A	164	PRO	0	0.025	0.012	33.737	0.006	0.006	0.000	0.000	0.000	0.000
160	A	165	THR	0	-0.124	-0.067	30.235	0.010	0.010	0.000	0.000	0.000	0.000
161	A	166	ASP	-1	-0.868	-0.926	29.112	0.114	0.114	0.000	0.000	0.000	0.000
162	A	167	LEU	0	-0.024	-0.031	26.224	-0.007	-0.007	0.000	0.000	0.000	0.000
163	A	168	ARG	1	0.868	0.925	24.740	-0.103	-0.103	0.000	0.000	0.000	0.000
164	A	169	ALA	0	0.013	0.026	28.269	-0.009	-0.009	0.000	0.000	0.000	0.000
165	A	170	ALA	0	0.046	0.025	30.793	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.050	-0.028	25.872	-0.005	-0.005	0.000	0.000	0.000	0.000
167	A	172	ARG	1	0.816	0.904	29.689	-0.051	-0.051	0.000	0.000	0.000	0.000
168	A	173	ASP	-1	-0.798	-0.895	32.339	0.053	0.053	0.000	0.000	0.000	0.000
169	A	174	TYR	0	0.000	0.012	31.595	-0.004	-0.004	0.000	0.000	0.000	0.000
170	A	175	ALA	0	-0.042	-0.030	31.790	-0.005	-0.005	0.000	0.000	0.000	0.000
171	A	176	HIS	0	-0.066	-0.018	33.797	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	177	ASP	-1	-0.838	-0.908	37.229	0.040	0.040	0.000	0.000	0.000	0.000
173	A	178	MET	0	-0.058	-0.042	35.596	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	179	VAL	0	-0.005	0.008	33.428	-0.003	-0.003	0.000	0.000	0.000	0.000
175	A	180	LEU	0	0.019	0.018	36.207	-0.003	-0.003	0.000	0.000	0.000	0.000
176	A	181	PRO	0	0.088	0.039	39.670	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	182	SER	0	-0.069	-0.033	36.461	-0.001	-0.001	0.000	0.000	0.000	0.000
178	A	183	LEU	0	-0.004	-0.010	35.262	-0.002	-0.002	0.000	0.000	0.000	0.000
179	A	184	GLU	-1	-0.905	-0.928	38.846	0.010	0.010	0.000	0.000	0.000	0.000
180	A	185	VAL	0	0.028	0.024	41.339	-0.002	-0.002	0.000	0.000	0.000	0.000
181	A	186	TYR	0	-0.114	-0.076	35.713	0.000	0.000	0.000	0.000	0.000	0.000
182	A	187	THR	0	-0.092	-0.043	39.977	-0.004	-0.004	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.956	-0.985	41.917	-0.001	-0.001	0.000	0.000	0.000	0.000
184	A	189	GLY	0	-0.096	-0.026	44.092	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	LEU	0	-0.024	-0.029	45.349	0.001	0.001	0.000	0.000	0.000	0.000
186	A	191	LEU	0	-0.033	-0.023	47.605	0.000	0.000	0.000	0.000	0.000	0.000
187	A	192	ALA	0	0.036	0.024	50.457	-0.001	-0.001	0.000	0.000	0.000	0.000
188	A	193	ASP	-1	-0.858	-0.943	53.383	0.005	0.005	0.000	0.000	0.000	0.000
189	A	194	ARG	1	0.811	0.889	49.613	0.000	0.000	0.000	0.000	0.000	0.000
190	A	195	ALA	0	0.053	0.052	52.772	0.000	0.000	0.000	0.000	0.000	0.000
191	A	196	MET	0	0.029	0.003	52.010	0.000	0.000	0.000	0.000	0.000	0.000
192	A	197	TYR	0	-0.013	-0.014	45.488	0.000	0.000	0.000	0.000	0.000	0.000
193	A	198	GLU	-1	-0.852	-0.928	50.697	0.002	0.002	0.000	0.000	0.000	0.000
194	A	199	ALA	0	0.003	0.010	53.491	0.000	0.000	0.000	0.000	0.000	0.000
195	A	200	PHE	0	0.019	-0.003	50.201	0.000	0.000	0.000	0.000	0.000	0.000
196	A	201	LEU	0	-0.039	-0.013	47.477	0.000	0.000	0.000	0.000	0.000	0.000
197	A	202	ALA	0	-0.009	-0.002	51.039	0.000	0.000	0.000	0.000	0.000	0.000
198	A	203	GLU	-1	-0.882	-0.939	53.399	0.011	0.011	0.000	0.000	0.000	0.000
199	A	204	ALA	0	-0.033	-0.021	49.282	0.001	0.001	0.000	0.000	0.000	0.000
200	A	205	GLN	0	-0.067	-0.028	49.742	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	206	GLN	0	-0.084	-0.037	52.339	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	207	GLY	0	0.008	-0.002	52.947	0.000	0.000	0.000	0.000	0.000	0.000
203	A	208	GLU	-1	-0.965	-0.988	47.298	0.006	0.006	0.000	0.000	0.000	0.000
204	A	209	ALA	0	-0.071	-0.019	51.599	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	210	HIS	0	-0.049	-0.011	54.702	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LEU)