FMO DATABASE

FMODB ID: K3LL3

Calculation Name: 1N81-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 1N81

Chain ID: A

ChEMBL ID:

UniProt ID: Q8IEU2

Base Structure: X-ray

Registration Date: 2023-06-20

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

DOI:

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. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2241230.576912
FMO2-HF: Nuclear repulsion	2162950.073627
FMO2-HF: Total energy	-78280.503285
FMO2-MP2: Total energy	-78511.137074

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:21:TYR)

Summations of interaction energy for fragment #1(A:21: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.
-6.694	-1.215	2.307	-2.291	-5.493	0.011

Interaction energy analysis for fragmet #1(A:21:TYR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.006 / q_NPA : -0.018

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	23	TYR	0	0.038	0.035	2.608	-3.841	1.275	2.255	-2.204	-5.166	0.009
4	A	24	GLU	-1	-0.890	-0.942	4.096	-0.803	-0.440	0.052	-0.087	-0.327	0.002
5	A	25	HIS	1	0.794	0.927	6.329	0.488	0.488	0.000	0.000	0.000	0.000
6	A	26	GLU	-1	-0.888	-1.002	7.504	-1.978	-1.978	0.000	0.000	0.000	0.000
7	A	27	THR	0	0.020	0.013	8.822	0.175	0.175	0.000	0.000	0.000	0.000
8	A	28	HIS	0	-0.023	0.000	10.834	-0.052	-0.052	0.000	0.000	0.000	0.000
9	A	29	ALA	0	0.048	0.028	14.465	-0.046	-0.046	0.000	0.000	0.000	0.000
10	A	30	PRO	0	-0.021	-0.020	15.431	-0.008	-0.008	0.000	0.000	0.000	0.000
11	A	31	LEU	0	0.041	0.046	19.051	0.030	0.030	0.000	0.000	0.000	0.000
12	A	32	SER	0	0.034	0.018	20.376	-0.018	-0.018	0.000	0.000	0.000	0.000
13	A	33	PRO	0	0.014	-0.022	23.594	-0.006	-0.006	0.000	0.000	0.000	0.000
14	A	34	ARG	1	0.830	0.924	26.408	-0.058	-0.058	0.000	0.000	0.000	0.000
15	A	35	ILE	0	0.032	0.019	24.159	-0.001	-0.001	0.000	0.000	0.000	0.000
16	A	36	ARG	1	1.010	1.011	23.613	0.075	0.075	0.000	0.000	0.000	0.000
17	A	37	LYS	1	0.964	0.984	26.900	0.016	0.016	0.000	0.000	0.000	0.000
18	A	38	VAL	0	-0.026	-0.007	30.484	-0.002	-0.002	0.000	0.000	0.000	0.000
19	A	39	GLY	0	0.039	0.023	29.011	0.002	0.002	0.000	0.000	0.000	0.000
20	A	40	ASP	-1	-0.857	-0.933	29.604	-0.034	-0.034	0.000	0.000	0.000	0.000
21	A	41	ILE	0	-0.099	-0.047	31.579	0.000	0.000	0.000	0.000	0.000	0.000
22	A	42	GLU	-1	-0.746	-0.848	33.223	0.037	0.037	0.000	0.000	0.000	0.000
23	A	43	PHE	0	0.034	-0.002	30.030	0.001	0.001	0.000	0.000	0.000	0.000
24	A	44	HIS	0	0.048	0.040	31.852	0.001	0.001	0.000	0.000	0.000	0.000
25	A	45	ALA	0	-0.011	0.003	35.939	0.000	0.000	0.000	0.000	0.000	0.000
26	A	46	CYS	0	-0.063	-0.031	36.388	0.002	0.002	0.000	0.000	0.000	0.000
27	A	47	SER	0	-0.021	-0.020	36.176	0.000	0.000	0.000	0.000	0.000	0.000
28	A	48	ASP	-1	-0.874	-0.951	38.199	-0.017	-0.017	0.000	0.000	0.000	0.000
29	A	49	TYR	0	-0.076	-0.067	41.260	0.000	0.000	0.000	0.000	0.000	0.000
30	A	50	ILE	0	0.038	0.010	38.582	0.001	0.001	0.000	0.000	0.000	0.000
31	A	51	TYR	0	0.009	0.011	42.446	0.000	0.000	0.000	0.000	0.000	0.000
32	A	52	LEU	0	-0.030	-0.008	43.948	0.000	0.000	0.000	0.000	0.000	0.000
33	A	53	LEU	0	0.005	0.000	44.220	0.000	0.000	0.000	0.000	0.000	0.000
34	A	54	MET	0	0.016	0.018	45.298	0.000	0.000	0.000	0.000	0.000	0.000
35	A	55	THR	0	-0.100	-0.050	47.340	0.000	0.000	0.000	0.000	0.000	0.000
36	A	56	LEU	0	-0.053	-0.033	50.077	0.000	0.000	0.000	0.000	0.000	0.000
37	A	57	SER	0	-0.010	0.001	49.647	0.001	0.001	0.000	0.000	0.000	0.000
38	A	58	LYS	1	0.928	0.963	51.662	0.009	0.009	0.000	0.000	0.000	0.000
39	A	59	ASP	-1	-0.866	-0.943	54.703	0.001	0.001	0.000	0.000	0.000	0.000
40	A	60	PRO	0	0.059	0.011	54.941	0.001	0.001	0.000	0.000	0.000	0.000
41	A	61	GLU	-1	-0.862	-0.918	55.894	0.010	0.010	0.000	0.000	0.000	0.000
42	A	62	LYS	1	0.837	0.933	54.911	0.002	0.002	0.000	0.000	0.000	0.000
43	A	63	PHE	0	-0.002	0.011	47.460	0.001	0.001	0.000	0.000	0.000	0.000
44	A	64	ASN	0	0.005	-0.010	50.916	0.002	0.002	0.000	0.000	0.000	0.000
45	A	65	TYR	0	-0.049	-0.020	51.735	0.002	0.002	0.000	0.000	0.000	0.000
46	A	66	ALA	0	0.025	0.001	49.144	0.001	0.001	0.000	0.000	0.000	0.000
47	A	67	LEU	0	0.013	0.032	46.137	0.001	0.001	0.000	0.000	0.000	0.000
48	A	68	LYS	1	0.955	0.967	46.418	-0.027	-0.027	0.000	0.000	0.000	0.000
49	A	69	ASP	-1	-0.777	-0.831	48.580	0.013	0.013	0.000	0.000	0.000	0.000
50	A	70	ARG	1	0.904	0.911	43.834	-0.033	-0.033	0.000	0.000	0.000	0.000
51	A	71	VAL	0	-0.043	0.000	47.139	0.000	0.000	0.000	0.000	0.000	0.000
52	A	72	SER	0	-0.048	-0.088	48.499	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	73	ILE	0	0.046	0.043	42.612	-0.002	-0.002	0.000	0.000	0.000	0.000
54	A	74	ARG	1	0.883	0.934	43.763	-0.027	-0.027	0.000	0.000	0.000	0.000
55	A	75	ARG	1	0.866	0.943	44.480	-0.005	-0.005	0.000	0.000	0.000	0.000
56	A	76	TYR	0	0.019	0.009	42.385	-0.003	-0.003	0.000	0.000	0.000	0.000
57	A	77	VAL	0	0.024	0.018	39.117	-0.003	-0.003	0.000	0.000	0.000	0.000
58	A	78	ARG	1	0.951	0.975	40.541	-0.013	-0.013	0.000	0.000	0.000	0.000
59	A	79	LYS	1	0.973	0.992	42.371	0.012	0.012	0.000	0.000	0.000	0.000
60	A	80	ASN	0	-0.004	-0.003	37.594	-0.007	-0.007	0.000	0.000	0.000	0.000
61	A	81	GLN	0	0.055	0.028	37.949	-0.003	-0.003	0.000	0.000	0.000	0.000
62	A	82	ASN	0	-0.060	-0.037	38.921	-0.005	-0.005	0.000	0.000	0.000	0.000
63	A	83	ARG	1	0.978	1.004	35.868	0.033	0.033	0.000	0.000	0.000	0.000
64	A	84	TYR	0	-0.061	-0.031	32.643	-0.007	-0.007	0.000	0.000	0.000	0.000
65	A	85	ASN	0	-0.065	-0.028	35.317	0.002	0.002	0.000	0.000	0.000	0.000
66	A	86	TYR	0	-0.001	-0.016	32.590	0.002	0.002	0.000	0.000	0.000	0.000
67	A	87	PHE	0	0.024	-0.002	36.608	0.003	0.003	0.000	0.000	0.000	0.000
68	A	88	LEU	0	-0.031	0.001	34.901	0.002	0.002	0.000	0.000	0.000	0.000
69	A	89	ILE	0	-0.030	-0.021	35.671	0.005	0.005	0.000	0.000	0.000	0.000
70	A	90	GLU	-1	-0.919	-0.957	36.740	0.052	0.052	0.000	0.000	0.000	0.000
71	A	91	GLU	-1	-0.888	-0.950	39.887	0.035	0.035	0.000	0.000	0.000	0.000
72	A	92	ARG	1	0.905	0.959	35.194	-0.071	-0.071	0.000	0.000	0.000	0.000
73	A	93	VAL	0	0.007	0.009	35.252	0.001	0.001	0.000	0.000	0.000	0.000
74	A	94	GLN	0	0.007	-0.015	37.841	-0.001	-0.001	0.000	0.000	0.000	0.000
75	A	95	ASP	-1	-0.854	-0.927	39.980	0.035	0.035	0.000	0.000	0.000	0.000
76	A	96	ASN	0	-0.073	-0.077	36.608	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	97	ILE	0	-0.027	0.017	35.566	0.000	0.000	0.000	0.000	0.000	0.000
78	A	98	VAL	0	-0.018	-0.018	37.756	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	99	ASN	0	-0.019	0.005	39.958	-0.005	-0.005	0.000	0.000	0.000	0.000
80	A	100	ARG	1	0.835	0.908	33.764	-0.052	-0.052	0.000	0.000	0.000	0.000
81	A	101	ILE	0	-0.018	-0.011	37.797	-0.002	-0.002	0.000	0.000	0.000	0.000
82	A	102	SER	0	-0.014	-0.010	39.162	-0.001	-0.001	0.000	0.000	0.000	0.000
83	A	103	ASP	-1	-0.912	-0.965	38.897	0.041	0.041	0.000	0.000	0.000	0.000
84	A	104	ARG	1	0.713	0.825	32.453	-0.032	-0.032	0.000	0.000	0.000	0.000
85	A	105	LEU	0	-0.043	-0.010	38.644	-0.003	-0.003	0.000	0.000	0.000	0.000
86	A	106	ILE	0	0.002	-0.003	42.019	-0.002	-0.002	0.000	0.000	0.000	0.000
87	A	107	SER	0	-0.004	0.007	38.123	-0.001	-0.001	0.000	0.000	0.000	0.000
88	A	108	TYR	0	0.017	-0.011	33.461	0.001	0.001	0.000	0.000	0.000	0.000
89	A	109	CYS	0	-0.047	-0.022	40.146	-0.005	-0.005	0.000	0.000	0.000	0.000
90	A	110	THR	0	-0.020	0.005	43.654	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	111	ASP	-1	-0.871	-0.926	44.290	0.020	0.020	0.000	0.000	0.000	0.000
92	A	112	LYS	1	0.878	0.931	40.089	-0.008	-0.008	0.000	0.000	0.000	0.000
93	A	113	GLU	-1	-0.904	-0.930	46.066	-0.005	-0.005	0.000	0.000	0.000	0.000
94	A	114	VAL	0	0.016	0.008	44.188	-0.002	-0.002	0.000	0.000	0.000	0.000
95	A	115	THR	0	0.011	-0.005	45.174	-0.002	-0.002	0.000	0.000	0.000	0.000
96	A	116	GLU	-1	-0.923	-0.974	43.953	-0.025	-0.025	0.000	0.000	0.000	0.000
97	A	117	ASP	-1	-0.860	-0.939	41.638	-0.028	-0.028	0.000	0.000	0.000	0.000
98	A	118	TYR	0	-0.149	-0.088	40.204	0.000	0.000	0.000	0.000	0.000	0.000
99	A	119	ILE	0	0.028	-0.005	39.388	0.001	0.001	0.000	0.000	0.000	0.000
100	A	120	LYS	1	0.973	0.992	37.002	0.037	0.037	0.000	0.000	0.000	0.000
101	A	121	LYS	1	0.980	1.010	35.613	0.003	0.003	0.000	0.000	0.000	0.000
102	A	122	ILE	0	-0.059	-0.027	34.800	0.002	0.002	0.000	0.000	0.000	0.000
103	A	123	ASP	-1	-0.819	-0.901	33.937	-0.019	-0.019	0.000	0.000	0.000	0.000
104	A	124	ASP	-1	-0.881	-0.948	30.700	-0.036	-0.036	0.000	0.000	0.000	0.000
105	A	125	TYR	0	-0.060	-0.032	29.936	0.002	0.002	0.000	0.000	0.000	0.000
106	A	126	LEU	0	-0.050	-0.025	30.632	0.008	0.008	0.000	0.000	0.000	0.000
107	A	127	TRP	0	0.019	0.013	22.572	0.003	0.003	0.000	0.000	0.000	0.000
108	A	128	VAL	0	-0.006	0.001	25.853	0.002	0.002	0.000	0.000	0.000	0.000
109	A	129	GLU	-1	-0.765	-0.857	25.719	0.049	0.049	0.000	0.000	0.000	0.000
110	A	130	GLN	0	-0.024	-0.020	26.477	0.009	0.009	0.000	0.000	0.000	0.000
111	A	131	ARG	1	0.928	0.963	18.118	0.064	0.064	0.000	0.000	0.000	0.000
112	A	132	VAL	0	0.001	-0.004	21.839	0.011	0.011	0.000	0.000	0.000	0.000
113	A	133	ILE	0	-0.031	-0.009	22.168	0.021	0.021	0.000	0.000	0.000	0.000
114	A	134	GLU	-1	-0.918	-0.972	21.317	-0.003	-0.003	0.000	0.000	0.000	0.000
115	A	135	GLU	-1	-0.849	-0.907	15.468	0.065	0.065	0.000	0.000	0.000	0.000
116	A	136	VAL	0	-0.019	-0.021	18.014	0.040	0.040	0.000	0.000	0.000	0.000
117	A	137	SER	0	-0.071	-0.059	19.823	0.025	0.025	0.000	0.000	0.000	0.000
118	A	138	ILE	0	0.047	0.034	14.771	0.011	0.011	0.000	0.000	0.000	0.000
119	A	139	ASN	0	-0.041	-0.025	14.523	0.094	0.094	0.000	0.000	0.000	0.000
120	A	140	VAL	0	-0.049	-0.028	16.419	0.042	0.042	0.000	0.000	0.000	0.000
121	A	141	ASP	-1	-0.876	-0.940	18.411	0.163	0.163	0.000	0.000	0.000	0.000
122	A	142	HIS	0	-0.052	-0.031	12.472	-0.062	-0.062	0.000	0.000	0.000	0.000
123	A	143	ALA	0	-0.022	0.016	15.286	0.078	0.078	0.000	0.000	0.000	0.000
124	A	144	ARG	1	0.944	0.961	16.194	-0.595	-0.595	0.000	0.000	0.000	0.000
125	A	145	GLU	-1	-0.900	-0.957	18.485	0.339	0.339	0.000	0.000	0.000	0.000
126	A	146	VAL	0	0.073	0.025	21.752	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	147	LYS	1	0.944	0.970	24.419	-0.283	-0.283	0.000	0.000	0.000	0.000
128	A	148	GLU	-1	-0.782	-0.877	17.948	0.392	0.392	0.000	0.000	0.000	0.000
129	A	149	LYS	1	0.886	0.966	19.961	-0.288	-0.288	0.000	0.000	0.000	0.000
130	A	150	LYS	1	1.000	0.997	22.110	-0.175	-0.175	0.000	0.000	0.000	0.000
131	A	151	ARG	1	0.749	0.843	18.181	-0.365	-0.365	0.000	0.000	0.000	0.000
132	A	152	ILE	0	0.006	-0.002	17.539	-0.015	-0.015	0.000	0.000	0.000	0.000
133	A	153	MET	0	-0.009	0.022	21.344	-0.018	-0.018	0.000	0.000	0.000	0.000
134	A	154	ASN	0	-0.057	-0.011	24.363	-0.030	-0.030	0.000	0.000	0.000	0.000
135	A	155	ASP	-1	-0.818	-0.897	20.198	0.260	0.260	0.000	0.000	0.000	0.000
136	A	156	LYS	1	0.993	0.974	23.099	-0.135	-0.135	0.000	0.000	0.000	0.000
137	A	157	LYS	1	0.928	0.991	19.388	-0.263	-0.263	0.000	0.000	0.000	0.000
138	A	158	LEU	0	0.010	0.008	16.932	-0.006	-0.006	0.000	0.000	0.000	0.000
139	A	159	ILE	0	0.023	0.008	20.192	-0.016	-0.016	0.000	0.000	0.000	0.000
140	A	160	ARG	1	0.823	0.916	23.137	-0.094	-0.094	0.000	0.000	0.000	0.000
141	A	161	MET	0	0.002	-0.006	18.102	-0.002	-0.002	0.000	0.000	0.000	0.000
142	A	162	LEU	0	0.019	0.005	17.146	-0.019	-0.019	0.000	0.000	0.000	0.000
143	A	163	PHE	0	0.003	-0.023	20.443	-0.024	-0.024	0.000	0.000	0.000	0.000
144	A	164	ASP	-1	-0.847	-0.902	22.261	0.072	0.072	0.000	0.000	0.000	0.000
145	A	165	THR	0	-0.044	-0.015	17.954	-0.015	-0.015	0.000	0.000	0.000	0.000
146	A	166	TYR	0	-0.013	-0.027	17.953	-0.036	-0.036	0.000	0.000	0.000	0.000
147	A	167	GLU	-1	-0.805	-0.894	23.176	0.027	0.027	0.000	0.000	0.000	0.000
148	A	168	TYR	0	-0.017	-0.003	22.126	-0.007	-0.007	0.000	0.000	0.000	0.000
149	A	169	VAL	0	-0.049	-0.024	20.692	-0.011	-0.011	0.000	0.000	0.000	0.000
150	A	170	LYS	1	0.838	0.924	23.985	0.049	0.049	0.000	0.000	0.000	0.000
151	A	171	ASP	-1	-0.944	-0.944	27.189	-0.029	-0.029	0.000	0.000	0.000	0.000
152	A	172	VAL	0	-0.023	0.001	29.089	0.003	0.003	0.000	0.000	0.000	0.000
153	A	173	LYS	1	0.900	0.934	29.980	-0.032	-0.032	0.000	0.000	0.000	0.000
154	A	174	PHE	0	-0.066	-0.015	30.136	-0.001	-0.001	0.000	0.000	0.000	0.000
155	A	175	THR	0	0.000	-0.007	33.172	0.003	0.003	0.000	0.000	0.000	0.000
156	A	176	ASP	-1	-0.867	-0.955	34.019	0.056	0.056	0.000	0.000	0.000	0.000
157	A	177	ASP	-1	-0.925	-0.957	34.846	0.053	0.053	0.000	0.000	0.000	0.000
158	A	178	GLN	0	0.009	0.001	35.066	0.002	0.002	0.000	0.000	0.000	0.000
159	A	179	TYR	0	0.001	0.011	27.069	0.005	0.005	0.000	0.000	0.000	0.000
160	A	180	LYS	1	0.958	0.971	31.464	-0.067	-0.067	0.000	0.000	0.000	0.000
161	A	181	ASP	-1	-0.924	-0.965	33.123	0.059	0.059	0.000	0.000	0.000	0.000
162	A	182	ALA	0	-0.018	-0.016	30.618	0.002	0.002	0.000	0.000	0.000	0.000
163	A	183	ALA	0	0.006	0.000	28.548	0.004	0.004	0.000	0.000	0.000	0.000
164	A	184	ALA	0	-0.031	-0.012	29.448	0.009	0.009	0.000	0.000	0.000	0.000
165	A	185	ARG	1	0.898	0.953	32.027	-0.041	-0.041	0.000	0.000	0.000	0.000
166	A	186	ILE	0	0.035	0.030	25.765	0.001	0.001	0.000	0.000	0.000	0.000
167	A	187	SER	0	-0.010	-0.024	27.043	0.003	0.003	0.000	0.000	0.000	0.000
168	A	188	GLN	0	-0.033	-0.011	28.618	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	189	PHE	0	-0.009	-0.012	27.877	-0.001	-0.001	0.000	0.000	0.000	0.000
170	A	190	LEU	0	0.008	-0.002	24.188	0.000	0.000	0.000	0.000	0.000	0.000
171	A	191	ILE	0	-0.038	-0.028	27.811	0.003	0.003	0.000	0.000	0.000	0.000
172	A	192	ASP	-1	-0.809	-0.881	29.877	0.072	0.072	0.000	0.000	0.000	0.000
173	A	193	VAL	0	-0.055	-0.024	29.164	-0.006	-0.006	0.000	0.000	0.000	0.000
174	A	194	VAL	0	0.009	0.024	24.601	-0.006	-0.006	0.000	0.000	0.000	0.000
175	A	195	ASP	-1	-0.912	-0.972	27.475	0.072	0.072	0.000	0.000	0.000	0.000
176	A	196	SER	0	-0.032	-0.029	22.819	0.006	0.006	0.000	0.000	0.000	0.000
177	A	197	TYR	0	-0.022	-0.009	24.152	0.011	0.011	0.000	0.000	0.000	0.000
178	A	198	ILE	0	-0.044	-0.014	25.595	0.005	0.005	0.000	0.000	0.000	0.000
179	A	199	ILE	0	0.020	0.018	27.003	-0.007	-0.007	0.000	0.000	0.000	0.000
180	A	200	LYS	1	0.916	0.955	30.819	-0.073	-0.073	0.000	0.000	0.000	0.000
181	A	201	PRO	0	-0.005	-0.009	34.572	0.001	0.001	0.000	0.000	0.000	0.000
182	A	202	ILE	0	0.029	0.025	35.313	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	203	PRO	0	-0.018	-0.008	38.035	0.000	0.000	0.000	0.000	0.000	0.000
184	A	204	ALA	0	0.016	0.007	41.372	0.000	0.000	0.000	0.000	0.000	0.000
185	A	205	LEU	0	0.026	0.010	44.501	-0.003	-0.003	0.000	0.000	0.000	0.000
186	A	206	PRO	0	-0.023	-0.003	46.579	-0.002	-0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:21:TYR)