FMO DATABASE

FMODB ID: K92L3

Calculation Name: 4GK0-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4GK0

Chain ID: A

ChEMBL ID:

UniProt ID: Q9UI95

Base Structure: X-ray

Registration Date: 2023-06-22

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	201
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2415690.801182
FMO2-HF: Nuclear repulsion	2334102.608926
FMO2-HF: Total energy	-81588.192256
FMO2-MP2: Total energy	-81824.049502

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:9:LEU)

Summations of interaction energy for fragment #1(A:9: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.
-9.555	-2.797	9.207	-4.697	-11.269	-0.031

Interaction energy analysis for fragmet #1(A:9:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / 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	11	PHE	0	-0.001	0.011	2.734	-3.049	0.821	1.422	-1.692	-3.600	-0.009
4	A	12	GLY	0	0.076	0.031	4.260	-0.030	-0.001	-0.001	-0.012	-0.016	0.000
5	A	13	GLN	0	0.030	0.001	7.825	-0.002	-0.002	0.000	0.000	0.000	0.000
6	A	14	VAL	0	0.057	0.033	11.189	0.013	0.013	0.000	0.000	0.000	0.000
7	A	15	VAL	0	-0.001	0.008	6.571	0.028	0.028	0.000	0.000	0.000	0.000
8	A	16	ALA	0	0.024	0.023	9.380	0.026	0.026	0.000	0.000	0.000	0.000
9	A	17	ASP	-1	-0.808	-0.909	10.599	-0.262	-0.262	0.000	0.000	0.000	0.000
10	A	18	VAL	0	-0.036	-0.021	12.144	0.032	0.032	0.000	0.000	0.000	0.000
11	A	19	LEU	0	-0.006	-0.015	8.338	0.030	0.030	0.000	0.000	0.000	0.000
12	A	20	CYS	0	-0.033	-0.001	12.876	0.020	0.020	0.000	0.000	0.000	0.000
13	A	21	GLU	-1	-0.826	-0.889	15.814	-0.142	-0.142	0.000	0.000	0.000	0.000
14	A	22	PHE	0	-0.033	-0.023	14.768	0.021	0.021	0.000	0.000	0.000	0.000
15	A	23	LEU	0	0.010	-0.015	14.090	0.019	0.019	0.000	0.000	0.000	0.000
16	A	24	GLU	-1	-0.851	-0.919	17.917	-0.129	-0.129	0.000	0.000	0.000	0.000
17	A	25	VAL	0	-0.042	-0.041	21.095	0.017	0.017	0.000	0.000	0.000	0.000
18	A	26	ALA	0	-0.002	0.010	19.786	0.013	0.013	0.000	0.000	0.000	0.000
19	A	27	VAL	0	0.020	0.013	20.821	0.011	0.011	0.000	0.000	0.000	0.000
20	A	28	HIS	0	-0.031	-0.024	23.275	0.017	0.017	0.000	0.000	0.000	0.000
21	A	29	LEU	0	-0.030	-0.015	24.849	0.009	0.009	0.000	0.000	0.000	0.000
22	A	30	ILE	0	-0.003	0.006	22.172	0.008	0.008	0.000	0.000	0.000	0.000
23	A	31	LEU	0	0.002	0.001	26.551	0.008	0.008	0.000	0.000	0.000	0.000
24	A	32	TYR	0	-0.037	-0.016	29.150	0.008	0.008	0.000	0.000	0.000	0.000
25	A	33	VAL	0	-0.024	-0.029	28.993	0.005	0.005	0.000	0.000	0.000	0.000
26	A	34	ARG	1	0.738	0.840	28.678	0.072	0.072	0.000	0.000	0.000	0.000
27	A	35	GLU	-1	-0.916	-0.943	31.723	-0.053	-0.053	0.000	0.000	0.000	0.000
28	A	36	VAL	0	-0.034	0.005	29.783	0.001	0.001	0.000	0.000	0.000	0.000
29	A	37	TYR	0	-0.004	-0.011	30.397	0.000	0.000	0.000	0.000	0.000	0.000
30	A	38	PRO	0	0.026	0.017	34.768	0.001	0.001	0.000	0.000	0.000	0.000
31	A	39	VAL	0	0.068	0.001	36.075	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	40	GLY	0	-0.032	-0.010	37.251	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	41	ILE	0	-0.012	0.008	33.619	0.001	0.001	0.000	0.000	0.000	0.000
34	A	42	PHE	0	-0.021	-0.004	29.972	-0.004	-0.004	0.000	0.000	0.000	0.000
35	A	43	GLN	0	-0.019	-0.005	33.177	0.005	0.005	0.000	0.000	0.000	0.000
36	A	44	LYS	1	0.947	0.987	32.403	0.060	0.060	0.000	0.000	0.000	0.000
37	A	45	ARG	1	0.981	0.980	27.707	0.102	0.102	0.000	0.000	0.000	0.000
38	A	46	LYS	1	0.856	0.908	28.247	0.078	0.078	0.000	0.000	0.000	0.000
39	A	47	LYS	1	0.857	0.936	22.470	0.141	0.141	0.000	0.000	0.000	0.000
40	A	48	TYR	0	0.108	0.048	18.133	0.006	0.006	0.000	0.000	0.000	0.000
41	A	49	ASN	0	0.021	0.012	22.704	0.009	0.009	0.000	0.000	0.000	0.000
42	A	50	VAL	0	0.003	-0.006	24.152	0.009	0.009	0.000	0.000	0.000	0.000
43	A	51	PRO	0	-0.097	-0.045	27.088	-0.003	-0.003	0.000	0.000	0.000	0.000
44	A	52	VAL	0	0.069	0.041	24.905	-0.001	-0.001	0.000	0.000	0.000	0.000
45	A	53	GLN	0	0.017	-0.002	28.364	0.004	0.004	0.000	0.000	0.000	0.000
46	A	54	MET	0	-0.032	0.000	24.884	-0.004	-0.004	0.000	0.000	0.000	0.000
47	A	55	SER	0	0.052	0.024	29.576	0.008	0.008	0.000	0.000	0.000	0.000
48	A	56	CYS	0	-0.059	-0.026	31.357	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	57	HIS	0	0.012	0.020	33.751	-0.001	-0.001	0.000	0.000	0.000	0.000
50	A	58	PRO	0	0.027	-0.003	32.837	-0.005	-0.005	0.000	0.000	0.000	0.000
51	A	59	GLU	-1	-0.906	-0.941	32.062	-0.088	-0.088	0.000	0.000	0.000	0.000
52	A	60	LEU	0	0.010	0.008	29.381	-0.006	-0.006	0.000	0.000	0.000	0.000
53	A	61	ASN	0	-0.031	-0.048	28.505	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	62	GLN	0	-0.031	-0.005	27.212	-0.003	-0.003	0.000	0.000	0.000	0.000
55	A	63	TYR	0	0.062	0.038	25.719	-0.009	-0.009	0.000	0.000	0.000	0.000
56	A	64	ILE	0	-0.017	0.003	23.210	-0.013	-0.013	0.000	0.000	0.000	0.000
57	A	65	GLN	0	-0.025	-0.018	22.742	-0.009	-0.009	0.000	0.000	0.000	0.000
58	A	66	ASP	-1	-0.833	-0.915	22.202	-0.161	-0.161	0.000	0.000	0.000	0.000
59	A	67	THR	0	-0.027	-0.025	20.161	-0.018	-0.018	0.000	0.000	0.000	0.000
60	A	68	LEU	0	-0.009	-0.010	17.391	-0.024	-0.024	0.000	0.000	0.000	0.000
61	A	69	HIS	0	-0.039	-0.013	17.306	-0.038	-0.038	0.000	0.000	0.000	0.000
62	A	70	CYS	0	-0.024	0.000	17.958	-0.018	-0.018	0.000	0.000	0.000	0.000
63	A	71	VAL	0	0.003	0.003	13.549	-0.031	-0.031	0.000	0.000	0.000	0.000
64	A	72	LYS	1	0.909	0.943	13.378	0.223	0.223	0.000	0.000	0.000	0.000
65	A	73	PRO	0	0.018	0.008	11.877	-0.082	-0.082	0.000	0.000	0.000	0.000
66	A	74	LEU	0	-0.003	0.001	11.301	-0.113	-0.113	0.000	0.000	0.000	0.000
67	A	75	LEU	0	-0.017	-0.006	8.719	-0.145	-0.145	0.000	0.000	0.000	0.000
68	A	76	GLU	-1	-0.842	-0.900	7.007	-0.817	-0.817	0.000	0.000	0.000	0.000
69	A	77	LYS	1	0.751	0.866	6.538	0.682	0.682	0.000	0.000	0.000	0.000
70	A	78	ASN	0	-0.055	-0.028	2.565	-1.164	-0.277	1.530	-0.654	-1.764	-0.008
71	A	79	ASP	-1	-0.730	-0.854	5.429	-1.247	-1.247	0.000	0.000	0.000	0.000
72	A	80	VAL	0	-0.043	-0.029	8.083	0.161	0.161	0.000	0.000	0.000	0.000
73	A	81	GLU	-1	-0.891	-0.925	8.685	-0.204	-0.204	0.000	0.000	0.000	0.000
74	A	82	LYS	1	0.817	0.888	10.376	0.180	0.180	0.000	0.000	0.000	0.000
75	A	83	VAL	0	0.001	0.022	13.252	-0.015	-0.015	0.000	0.000	0.000	0.000
76	A	84	VAL	0	-0.010	-0.015	15.521	0.014	0.014	0.000	0.000	0.000	0.000
77	A	85	VAL	0	0.009	0.017	19.015	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	86	VAL	0	-0.004	-0.002	22.165	0.008	0.008	0.000	0.000	0.000	0.000
79	A	87	ILE	0	0.006	0.005	24.946	0.000	0.000	0.000	0.000	0.000	0.000
80	A	88	LEU	0	0.009	0.007	28.468	0.003	0.003	0.000	0.000	0.000	0.000
81	A	89	ASP	-1	-0.713	-0.854	31.228	-0.056	-0.056	0.000	0.000	0.000	0.000
82	A	90	LYS	1	0.971	0.981	34.840	0.046	0.046	0.000	0.000	0.000	0.000
83	A	91	GLU	-1	-0.946	-0.964	37.872	-0.049	-0.049	0.000	0.000	0.000	0.000
84	A	92	HIS	0	-0.008	-0.010	33.640	-0.002	-0.002	0.000	0.000	0.000	0.000
85	A	93	ARG	1	0.893	0.947	32.829	0.048	0.048	0.000	0.000	0.000	0.000
86	A	94	PRO	0	0.049	0.024	27.952	0.000	0.000	0.000	0.000	0.000	0.000
87	A	95	VAL	0	-0.032	-0.009	30.130	0.006	0.006	0.000	0.000	0.000	0.000
88	A	96	GLU	-1	-0.719	-0.845	27.136	-0.070	-0.070	0.000	0.000	0.000	0.000
89	A	97	LYS	1	0.855	0.936	22.640	0.085	0.085	0.000	0.000	0.000	0.000
90	A	98	PHE	0	0.037	0.007	21.378	0.003	0.003	0.000	0.000	0.000	0.000
91	A	99	VAL	0	0.003	0.008	16.264	-0.016	-0.016	0.000	0.000	0.000	0.000
92	A	100	PHE	0	-0.008	-0.017	14.234	0.007	0.007	0.000	0.000	0.000	0.000
93	A	101	GLU	-1	-0.820	-0.895	11.868	-0.147	-0.147	0.000	0.000	0.000	0.000
94	A	102	ILE	0	0.002	-0.009	6.838	0.001	0.001	0.000	0.000	0.000	0.000
95	A	103	THR	0	0.005	0.000	6.694	0.004	0.004	0.000	0.000	0.000	0.000
96	A	104	GLN	0	0.031	0.010	2.277	-3.146	-2.249	6.250	-2.111	-5.036	-0.013
97	A	105	PRO	0	-0.046	-0.009	4.197	0.003	0.263	0.001	-0.043	-0.218	0.000
98	A	106	PRO	0	0.025	0.004	4.417	-0.486	-0.286	-0.001	-0.013	-0.186	0.000
99	A	107	LEU	0	0.014	0.006	6.248	-0.137	-0.137	0.000	0.000	0.000	0.000
100	A	108	LEU	0	0.009	0.002	8.104	0.109	0.109	0.000	0.000	0.000	0.000
101	A	109	SER	0	-0.008	-0.003	11.747	-0.050	-0.050	0.000	0.000	0.000	0.000
102	A	110	ILE	0	-0.015	-0.005	7.649	0.014	0.014	0.000	0.000	0.000	0.000
103	A	111	SER	0	0.009	-0.011	11.515	0.009	0.009	0.000	0.000	0.000	0.000
104	A	112	SER	0	-0.068	-0.022	10.641	0.018	0.018	0.000	0.000	0.000	0.000
105	A	113	ASP	-1	-0.829	-0.907	12.992	-0.084	-0.084	0.000	0.000	0.000	0.000
106	A	114	SER	0	0.001	-0.019	11.576	-0.038	-0.038	0.000	0.000	0.000	0.000
107	A	115	LEU	0	-0.012	-0.029	7.984	0.014	0.014	0.000	0.000	0.000	0.000
108	A	116	LEU	0	0.018	-0.018	11.129	0.018	0.018	0.000	0.000	0.000	0.000
109	A	117	SER	0	-0.021	0.000	13.594	0.024	0.024	0.000	0.000	0.000	0.000
110	A	118	HIS	0	0.008	0.008	15.366	0.013	0.013	0.000	0.000	0.000	0.000
111	A	119	VAL	0	0.010	0.031	14.093	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	120	GLU	-1	-0.880	-0.951	16.085	-0.133	-0.133	0.000	0.000	0.000	0.000
113	A	121	GLN	0	-0.005	-0.007	19.219	0.000	0.000	0.000	0.000	0.000	0.000
114	A	122	LEU	0	-0.028	-0.019	13.076	0.002	0.002	0.000	0.000	0.000	0.000
115	A	123	LEU	0	0.001	0.002	13.524	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	124	ALA	0	0.036	0.021	17.301	0.007	0.007	0.000	0.000	0.000	0.000
117	A	125	ALA	0	-0.038	-0.022	19.186	0.009	0.009	0.000	0.000	0.000	0.000
118	A	126	PHE	0	-0.006	-0.015	14.587	0.008	0.008	0.000	0.000	0.000	0.000
119	A	127	ILE	0	0.016	0.017	19.977	0.007	0.007	0.000	0.000	0.000	0.000
120	A	128	LEU	0	-0.012	-0.010	22.637	0.008	0.008	0.000	0.000	0.000	0.000
121	A	129	LYS	1	0.850	0.913	22.666	0.078	0.078	0.000	0.000	0.000	0.000
122	A	130	ILE	0	0.038	0.018	20.967	0.004	0.004	0.000	0.000	0.000	0.000
123	A	131	SER	0	-0.055	-0.029	25.080	0.004	0.004	0.000	0.000	0.000	0.000
124	A	132	VAL	0	-0.030	-0.012	28.101	0.004	0.004	0.000	0.000	0.000	0.000
125	A	133	CYS	0	-0.072	-0.022	26.629	0.003	0.003	0.000	0.000	0.000	0.000
126	A	134	ASP	-1	-0.841	-0.935	28.701	-0.057	-0.057	0.000	0.000	0.000	0.000
127	A	135	ALA	0	-0.052	-0.017	32.047	0.004	0.004	0.000	0.000	0.000	0.000
128	A	136	VAL	0	-0.099	-0.056	28.452	0.003	0.003	0.000	0.000	0.000	0.000
129	A	137	LEU	0	-0.058	-0.003	27.546	-0.001	-0.001	0.000	0.000	0.000	0.000
130	A	138	ASP	-1	-0.862	-0.922	31.689	-0.039	-0.039	0.000	0.000	0.000	0.000
131	A	139	HIS	0	-0.100	-0.065	33.780	-0.004	-0.004	0.000	0.000	0.000	0.000
132	A	140	ASN	0	-0.011	-0.014	30.797	0.003	0.003	0.000	0.000	0.000	0.000
133	A	141	PRO	0	0.014	0.000	35.180	0.002	0.002	0.000	0.000	0.000	0.000
134	A	142	PRO	0	0.031	0.013	37.109	-0.003	-0.003	0.000	0.000	0.000	0.000
135	A	143	GLY	0	-0.039	-0.036	38.261	0.001	0.001	0.000	0.000	0.000	0.000
136	A	144	CYS	0	-0.051	-0.014	32.752	-0.001	-0.001	0.000	0.000	0.000	0.000
137	A	145	THR	0	0.005	0.014	32.276	-0.002	-0.002	0.000	0.000	0.000	0.000
138	A	146	PHE	0	-0.002	-0.025	24.999	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	147	THR	0	0.029	0.027	25.213	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	148	VAL	0	-0.004	-0.004	19.618	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	149	LEU	0	0.012	0.017	20.188	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	150	VAL	0	-0.005	-0.009	14.305	-0.012	-0.012	0.000	0.000	0.000	0.000
143	A	151	HIS	0	0.026	0.017	14.704	0.010	0.010	0.000	0.000	0.000	0.000
144	A	152	THR	0	-0.033	-0.042	12.358	-0.026	-0.026	0.000	0.000	0.000	0.000
145	A	153	ARG	1	0.826	0.915	5.762	0.607	0.607	0.000	0.000	0.000	0.000
146	A	154	GLU	-1	-0.860	-0.909	10.427	-0.402	-0.402	0.000	0.000	0.000	0.000
147	A	155	ALA	0	0.020	0.014	12.341	-0.011	-0.011	0.000	0.000	0.000	0.000
148	A	156	ALA	0	-0.020	-0.015	13.176	0.023	0.023	0.000	0.000	0.000	0.000
149	A	157	THR	0	0.008	-0.019	15.203	-0.003	-0.003	0.000	0.000	0.000	0.000
150	A	158	ARG	1	0.829	0.885	8.755	0.816	0.816	0.000	0.000	0.000	0.000
151	A	159	ASN	0	-0.022	-0.011	12.829	-0.083	-0.083	0.000	0.000	0.000	0.000
152	A	160	MET	0	0.046	0.012	15.425	0.015	0.015	0.000	0.000	0.000	0.000
153	A	161	GLU	-1	-0.872	-0.928	17.991	-0.269	-0.269	0.000	0.000	0.000	0.000
154	A	162	LYS	1	0.822	0.907	10.745	0.815	0.815	0.000	0.000	0.000	0.000
155	A	163	ILE	0	-0.026	0.005	17.234	0.006	0.006	0.000	0.000	0.000	0.000
156	A	164	GLN	0	-0.011	0.024	18.636	0.020	0.020	0.000	0.000	0.000	0.000
157	A	165	VAL	0	-0.039	-0.037	19.468	0.015	0.015	0.000	0.000	0.000	0.000
158	A	166	ILE	0	-0.010	0.010	22.465	0.010	0.010	0.000	0.000	0.000	0.000
159	A	167	LYS	1	0.925	0.955	25.441	0.119	0.119	0.000	0.000	0.000	0.000
160	A	168	ASP	-1	-0.900	-0.963	28.592	-0.110	-0.110	0.000	0.000	0.000	0.000
161	A	169	PHE	0	-0.050	-0.014	23.864	0.006	0.006	0.000	0.000	0.000	0.000
162	A	170	PRO	0	-0.018	-0.006	25.072	-0.014	-0.014	0.000	0.000	0.000	0.000
163	A	171	TRP	0	0.012	-0.008	19.698	-0.003	-0.003	0.000	0.000	0.000	0.000
164	A	172	ILE	0	-0.013	-0.014	24.060	0.004	0.004	0.000	0.000	0.000	0.000
165	A	173	LEU	0	-0.050	-0.030	21.072	-0.013	-0.013	0.000	0.000	0.000	0.000
166	A	174	ALA	0	0.020	0.018	22.952	0.009	0.009	0.000	0.000	0.000	0.000
167	A	175	ASP	-1	-0.880	-0.953	24.671	-0.082	-0.082	0.000	0.000	0.000	0.000
168	A	176	GLU	-1	-0.901	-0.956	26.014	-0.074	-0.074	0.000	0.000	0.000	0.000
169	A	177	GLN	0	-0.101	-0.044	27.936	0.007	0.007	0.000	0.000	0.000	0.000
170	A	178	ASP	-1	-0.887	-0.939	25.959	-0.101	-0.101	0.000	0.000	0.000	0.000
171	A	179	VAL	0	-0.041	-0.030	23.191	-0.007	-0.007	0.000	0.000	0.000	0.000
172	A	180	HIS	0	-0.033	-0.008	25.669	0.000	0.000	0.000	0.000	0.000	0.000
173	A	181	MET	0	-0.047	-0.015	26.965	0.000	0.000	0.000	0.000	0.000	0.000
174	A	182	HIS	0	-0.013	-0.007	29.254	0.002	0.002	0.000	0.000	0.000	0.000
175	A	183	ASP	-1	-0.869	-0.922	31.875	-0.033	-0.033	0.000	0.000	0.000	0.000
176	A	184	PRO	0	0.044	0.018	27.095	0.000	0.000	0.000	0.000	0.000	0.000
177	A	185	ARG	1	0.815	0.886	28.870	0.039	0.039	0.000	0.000	0.000	0.000
178	A	186	LEU	0	0.003	0.006	21.751	-0.005	-0.005	0.000	0.000	0.000	0.000
179	A	187	ILE	0	0.022	0.012	24.964	0.006	0.006	0.000	0.000	0.000	0.000
180	A	188	PRO	0	-0.018	-0.013	21.325	-0.010	-0.010	0.000	0.000	0.000	0.000
181	A	189	LEU	0	-0.018	0.012	21.108	0.004	0.004	0.000	0.000	0.000	0.000
182	A	190	LYS	1	0.918	0.961	17.695	0.108	0.108	0.000	0.000	0.000	0.000
183	A	191	THR	0	0.009	-0.001	14.583	-0.011	-0.011	0.000	0.000	0.000	0.000
184	A	192	MET	0	-0.077	-0.024	10.561	0.023	0.023	0.000	0.000	0.000	0.000
185	A	193	THR	0	-0.013	-0.019	9.820	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	194	SER	0	-0.003	-0.029	8.675	0.005	0.005	0.000	0.000	0.000	0.000
187	A	195	ASP	-1	-0.864	-0.921	7.766	-0.235	-0.235	0.000	0.000	0.000	0.000
188	A	196	ILE	0	-0.029	-0.007	4.177	-0.224	-0.011	-0.001	-0.017	-0.195	0.000
189	A	197	LEU	0	-0.001	0.009	3.670	-0.873	-0.471	0.007	-0.155	-0.254	-0.001
190	A	198	LYS	1	0.950	0.996	6.131	0.215	0.215	0.000	0.000	0.000	0.000
191	A	199	MET	0	-0.012	0.015	8.707	-0.017	-0.017	0.000	0.000	0.000	0.000
192	A	200	GLN	0	-0.013	-0.010	11.240	0.041	0.041	0.000	0.000	0.000	0.000
193	A	201	LEU	0	-0.004	0.012	14.653	-0.013	-0.013	0.000	0.000	0.000	0.000
194	A	202	TYR	0	-0.026	-0.025	16.767	0.011	0.011	0.000	0.000	0.000	0.000
195	A	203	VAL	0	0.036	0.027	20.501	-0.009	-0.009	0.000	0.000	0.000	0.000
196	A	204	GLU	-1	-0.828	-0.911	21.836	-0.081	-0.081	0.000	0.000	0.000	0.000
197	A	205	GLU	-1	-0.803	-0.908	25.213	-0.060	-0.060	0.000	0.000	0.000	0.000
198	A	206	ARG	1	0.792	0.869	28.904	0.058	0.058	0.000	0.000	0.000	0.000
199	A	207	ALA	0	0.014	0.021	31.793	0.001	0.001	0.000	0.000	0.000	0.000
200	A	208	HIS	0	-0.067	-0.030	34.306	0.005	0.005	0.000	0.000	0.000	0.000
201	A	209	LYS	1	0.846	0.938	31.213	0.059	0.059	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:9:LEU)