FMO DATABASE

FMODB ID: 82RQY

Calculation Name: 3GGY-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3GGY

Chain ID: A

ChEMBL ID:

UniProt ID: P53843

Base Structure: X-ray

Registration Date: 2023-06-19

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	186
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2023173.235242
FMO2-HF: Nuclear repulsion	1947389.578244
FMO2-HF: Total energy	-75783.656998
FMO2-MP2: Total energy	-76004.975671

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:ILE)

Summations of interaction energy for fragment #1(A:6: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.
-5.452	-1.661	0.323	-1.494	-2.621	0.006

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.050 / 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	PHE	0	0.045	0.018	3.818	1.799	3.214	-0.007	-0.605	-0.804	0.003
4	A	9	THR	0	0.105	0.042	6.406	0.540	0.540	0.000	0.000	0.000	0.000
5	A	10	ILE	0	-0.031	-0.013	3.415	-1.145	-0.377	0.035	-0.269	-0.534	0.001
6	A	11	LYS	1	0.907	0.960	2.745	-3.156	-1.597	0.296	-0.619	-1.236	0.002
7	A	12	LEU	0	0.068	0.044	5.705	-0.795	-0.746	-0.001	-0.001	-0.047	0.000
8	A	13	LYS	1	0.971	0.993	8.051	-1.634	-1.634	0.000	0.000	0.000	0.000
9	A	14	THR	0	-0.054	-0.047	6.735	-0.423	-0.423	0.000	0.000	0.000	0.000
10	A	15	CYS	0	-0.010	0.010	9.353	-0.341	-0.341	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.051	0.027	11.351	-0.176	-0.176	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.930	0.968	12.328	-0.792	-0.792	0.000	0.000	0.000	0.000
13	A	18	MET	0	-0.009	0.011	13.150	-0.105	-0.105	0.000	0.000	0.000	0.000
14	A	19	CYS	0	-0.005	-0.005	15.012	-0.097	-0.097	0.000	0.000	0.000	0.000
15	A	20	ILE	0	0.023	0.020	17.157	-0.056	-0.056	0.000	0.000	0.000	0.000
16	A	21	GLN	0	-0.011	-0.013	18.136	-0.050	-0.050	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.779	0.869	18.479	-0.369	-0.369	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.026	0.011	20.856	-0.033	-0.033	0.000	0.000	0.000	0.000
19	A	24	ARG	1	0.820	0.894	22.054	-0.323	-0.323	0.000	0.000	0.000	0.000
20	A	25	TYR	0	-0.056	-0.018	23.771	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.032	-0.018	24.983	-0.022	-0.022	0.000	0.000	0.000	0.000
22	A	27	GLN	0	0.011	-0.007	26.312	-0.028	-0.028	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.902	-0.941	28.281	0.155	0.155	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.928	0.956	29.053	-0.158	-0.158	0.000	0.000	0.000	0.000
25	A	30	GLN	0	-0.012	-0.041	28.818	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	31	GLN	0	0.039	0.036	32.551	-0.012	-0.012	0.000	0.000	0.000	0.000
27	A	32	ALA	0	-0.030	-0.010	34.283	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	33	ILE	0	-0.046	-0.034	33.388	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.091	0.057	36.721	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.945	0.972	38.624	-0.088	-0.088	0.000	0.000	0.000	0.000
31	A	36	GLN	0	-0.046	-0.029	39.816	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.050	0.011	40.285	-0.007	-0.007	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.913	0.965	41.967	-0.088	-0.088	0.000	0.000	0.000	0.000
34	A	39	ARG	1	0.926	0.977	44.702	-0.069	-0.069	0.000	0.000	0.000	0.000
35	A	40	GLN	0	-0.020	-0.012	43.118	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	41	VAL	0	0.039	0.035	46.264	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	42	ALA	0	0.052	0.027	48.695	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	43	GLN	0	-0.033	-0.011	50.391	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.060	-0.032	48.902	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	45	LEU	0	0.074	0.054	52.669	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	46	LEU	0	0.020	0.017	54.415	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.122	-0.068	55.092	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	48	ASN	0	0.066	0.044	57.638	0.000	0.000	0.000	0.000	0.000	0.000
44	A	49	LYS	1	0.848	0.935	53.877	-0.043	-0.043	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.760	-0.906	54.002	0.045	0.045	0.000	0.000	0.000	0.000
46	A	51	GLN	0	0.021	0.027	53.017	0.002	0.002	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.954	0.968	50.350	-0.045	-0.045	0.000	0.000	0.000	0.000
48	A	53	ALA	0	0.005	0.006	49.305	0.003	0.003	0.000	0.000	0.000	0.000
49	A	54	HIS	0	-0.020	-0.015	49.105	0.004	0.004	0.000	0.000	0.000	0.000
50	A	55	TYR	0	0.040	0.004	47.004	0.002	0.002	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.815	0.898	42.756	-0.066	-0.066	0.000	0.000	0.000	0.000
52	A	57	VAL	0	0.012	0.002	44.209	0.005	0.005	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.868	-0.937	44.207	0.065	0.065	0.000	0.000	0.000	0.000
54	A	59	THR	0	-0.081	-0.040	39.701	0.003	0.003	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.027	-0.009	39.763	0.005	0.005	0.000	0.000	0.000	0.000
56	A	61	ILE	0	0.008	0.010	39.951	0.005	0.005	0.000	0.000	0.000	0.000
57	A	62	HIS	0	-0.039	-0.009	34.247	0.007	0.007	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.892	-0.965	35.720	0.109	0.109	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.801	-0.883	35.172	0.106	0.106	0.000	0.000	0.000	0.000
60	A	65	ILE	0	-0.010	0.009	34.984	0.006	0.006	0.000	0.000	0.000	0.000
61	A	66	HIS	1	0.830	0.897	28.717	-0.148	-0.148	0.000	0.000	0.000	0.000
62	A	67	ILE	0	-0.007	-0.008	30.909	0.014	0.014	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.775	-0.872	30.939	0.128	0.128	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.036	-0.018	28.060	0.010	0.010	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.031	-0.021	25.908	0.020	0.020	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.883	-0.942	26.272	0.174	0.174	0.000	0.000	0.000	0.000
67	A	72	ILE	0	-0.030	-0.016	27.270	0.011	0.011	0.000	0.000	0.000	0.000
68	A	73	LEU	0	0.007	-0.006	23.359	0.019	0.019	0.000	0.000	0.000	0.000
69	A	74	GLU	-1	-0.775	-0.855	22.533	0.295	0.295	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.027	0.011	22.445	0.028	0.028	0.000	0.000	0.000	0.000
71	A	76	TYR	0	-0.061	-0.069	22.369	0.012	0.012	0.000	0.000	0.000	0.000
72	A	77	CYS	0	-0.066	-0.034	18.358	0.041	0.041	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.873	-0.931	18.340	0.361	0.361	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.047	-0.006	19.971	0.018	0.018	0.000	0.000	0.000	0.000
75	A	80	LEU	0	0.011	-0.010	16.757	0.015	0.015	0.000	0.000	0.000	0.000
76	A	81	LEU	0	-0.070	-0.035	13.905	0.079	0.079	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.023	-0.014	15.734	0.041	0.041	0.000	0.000	0.000	0.000
78	A	83	ARG	1	0.902	0.964	17.937	-0.274	-0.274	0.000	0.000	0.000	0.000
79	A	84	VAL	0	0.012	0.007	11.080	0.018	0.018	0.000	0.000	0.000	0.000
80	A	85	GLN	0	-0.056	-0.040	13.356	0.022	0.022	0.000	0.000	0.000	0.000
81	A	86	VAL	0	0.062	0.037	14.357	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	87	ILE	0	0.035	0.018	14.284	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	88	ASN	0	-0.115	-0.063	10.938	0.035	0.035	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.868	-0.915	13.436	0.147	0.147	0.000	0.000	0.000	0.000
85	A	90	ILE	0	-0.057	-0.012	15.904	-0.033	-0.033	0.000	0.000	0.000	0.000
86	A	91	SER	0	-0.023	-0.017	15.735	0.012	0.012	0.000	0.000	0.000	0.000
87	A	92	THR	0	0.020	-0.004	17.060	-0.014	-0.014	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.762	-0.884	20.471	0.138	0.138	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.813	-0.881	22.897	0.076	0.076	0.000	0.000	0.000	0.000
90	A	95	GLN	0	0.026	0.014	19.995	0.001	0.001	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.044	-0.014	20.021	0.010	0.010	0.000	0.000	0.000	0.000
92	A	97	VAL	0	0.022	0.001	23.076	0.006	0.006	0.000	0.000	0.000	0.000
93	A	98	LYS	1	0.818	0.888	26.703	-0.074	-0.074	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.871	-0.932	23.101	0.120	0.120	0.000	0.000	0.000	0.000
95	A	100	HIS	1	0.739	0.855	22.114	-0.177	-0.177	0.000	0.000	0.000	0.000
96	A	101	MET	0	0.018	0.028	24.818	0.019	0.019	0.000	0.000	0.000	0.000
97	A	102	ASP	-1	-0.950	-0.958	27.808	0.136	0.136	0.000	0.000	0.000	0.000
98	A	103	ASP	-1	-0.795	-0.904	23.265	0.222	0.222	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.055	0.008	24.553	0.021	0.021	0.000	0.000	0.000	0.000
100	A	105	ILE	0	-0.052	-0.024	19.374	0.021	0.021	0.000	0.000	0.000	0.000
101	A	106	ASN	0	-0.001	0.002	22.111	0.021	0.021	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.721	-0.827	23.780	0.174	0.174	0.000	0.000	0.000	0.000
103	A	108	ALA	0	-0.008	0.008	21.787	0.003	0.003	0.000	0.000	0.000	0.000
104	A	109	ILE	0	-0.023	-0.025	16.398	0.021	0.021	0.000	0.000	0.000	0.000
105	A	110	ARG	1	0.804	0.886	20.349	-0.147	-0.147	0.000	0.000	0.000	0.000
106	A	111	SER	0	-0.006	-0.021	23.043	-0.014	-0.014	0.000	0.000	0.000	0.000
107	A	112	LEU	0	-0.042	-0.025	18.918	0.000	0.000	0.000	0.000	0.000	0.000
108	A	113	ILE	0	-0.039	-0.022	17.597	0.006	0.006	0.000	0.000	0.000	0.000
109	A	114	TYR	0	0.026	0.006	20.840	-0.012	-0.012	0.000	0.000	0.000	0.000
110	A	115	ALA	0	0.030	0.007	23.439	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.072	-0.020	18.585	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.038	-0.014	22.456	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	118	PHE	0	0.014	0.004	25.527	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	119	VAL	0	-0.022	-0.002	24.116	-0.007	-0.007	0.000	0.000	0.000	0.000
115	A	120	ASP	-1	-0.808	-0.898	23.548	0.182	0.182	0.000	0.000	0.000	0.000
116	A	121	GLU	-1	-0.795	-0.863	23.681	0.193	0.193	0.000	0.000	0.000	0.000
117	A	122	VAL	0	-0.047	-0.020	19.332	0.014	0.014	0.000	0.000	0.000	0.000
118	A	123	LYS	1	0.891	0.927	18.556	-0.182	-0.182	0.000	0.000	0.000	0.000
119	A	124	GLU	-1	-0.786	-0.885	14.827	0.403	0.403	0.000	0.000	0.000	0.000
120	A	125	LEU	0	0.042	0.022	15.049	0.074	0.074	0.000	0.000	0.000	0.000
121	A	126	SER	0	-0.012	-0.017	16.509	0.012	0.012	0.000	0.000	0.000	0.000
122	A	127	GLN	0	0.017	-0.010	10.234	-0.087	-0.087	0.000	0.000	0.000	0.000
123	A	128	LEU	0	0.001	-0.001	12.183	0.082	0.082	0.000	0.000	0.000	0.000
124	A	129	LYS	1	0.945	0.980	14.237	-0.249	-0.249	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.887	-0.941	12.096	0.272	0.272	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.084	-0.051	7.479	0.035	0.035	0.000	0.000	0.000	0.000
127	A	132	MET	0	0.013	-0.002	11.247	-0.057	-0.057	0.000	0.000	0.000	0.000
128	A	133	ALA	0	-0.002	0.016	14.550	-0.049	-0.049	0.000	0.000	0.000	0.000
129	A	134	TRP	0	-0.074	-0.029	7.986	-0.032	-0.032	0.000	0.000	0.000	0.000
130	A	135	LYS	1	0.761	0.883	10.891	-0.310	-0.310	0.000	0.000	0.000	0.000
131	A	136	ILE	0	-0.029	0.004	13.182	-0.034	-0.034	0.000	0.000	0.000	0.000
132	A	137	ASN	0	0.040	0.015	16.919	-0.020	-0.020	0.000	0.000	0.000	0.000
133	A	138	VAL	0	0.030	-0.001	18.367	0.024	0.024	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.902	-0.954	20.051	0.063	0.063	0.000	0.000	0.000	0.000
135	A	140	PHE	0	0.025	0.019	18.630	0.014	0.014	0.000	0.000	0.000	0.000
136	A	141	VAL	0	-0.043	-0.025	17.770	0.010	0.010	0.000	0.000	0.000	0.000
137	A	142	ASN	0	-0.019	-0.017	21.163	0.010	0.010	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.070	0.051	24.240	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	144	VAL	0	-0.057	-0.026	22.912	-0.001	-0.001	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.046	-0.038	21.440	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.062	-0.020	25.834	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	147	ASP	-1	-0.909	-0.956	28.663	0.074	0.074	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.020	-0.005	28.323	0.000	0.000	0.000	0.000	0.000	0.000
144	A	149	ILE	0	0.004	-0.003	27.766	0.000	0.000	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.837	-0.932	27.524	0.137	0.137	0.000	0.000	0.000	0.000
146	A	151	VAL	0	-0.060	-0.009	26.506	0.015	0.015	0.000	0.000	0.000	0.000
147	A	152	PRO	0	-0.024	-0.015	28.257	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.826	-0.922	31.251	0.099	0.099	0.000	0.000	0.000	0.000
149	A	154	LYS	1	0.837	0.909	30.197	-0.159	-0.159	0.000	0.000	0.000	0.000
150	A	155	ILE	0	0.023	0.006	27.455	0.001	0.001	0.000	0.000	0.000	0.000
151	A	156	ILE	0	0.055	0.039	30.838	0.001	0.001	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.869	0.929	32.456	-0.093	-0.093	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.789	0.884	32.226	-0.128	-0.128	0.000	0.000	0.000	0.000
154	A	159	CYS	0	-0.063	-0.006	29.325	0.007	0.007	0.000	0.000	0.000	0.000
155	A	160	SER	0	-0.049	-0.025	31.803	-0.004	-0.004	0.000	0.000	0.000	0.000
156	A	161	PRO	0	-0.008	0.019	35.100	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	162	SER	0	-0.014	-0.021	37.993	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	163	VAL	0	0.002	0.001	41.496	0.002	0.002	0.000	0.000	0.000	0.000
159	A	164	PRO	0	0.009	0.010	42.979	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.848	0.926	45.340	-0.061	-0.061	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.725	-0.869	48.855	0.053	0.053	0.000	0.000	0.000	0.000
162	A	167	GLU	-1	-0.842	-0.917	51.259	0.055	0.055	0.000	0.000	0.000	0.000
163	A	168	LEU	0	-0.031	-0.012	43.913	0.000	0.000	0.000	0.000	0.000	0.000
164	A	169	VAL	0	0.048	0.026	47.526	0.002	0.002	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.794	-0.907	49.167	0.049	0.049	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.048	-0.016	47.964	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	172	TYR	0	-0.013	-0.049	41.401	0.000	0.000	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.013	0.001	48.268	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	LYS	1	0.879	0.932	51.176	-0.050	-0.050	0.000	0.000	0.000	0.000
170	A	175	GLU	-1	-0.941	-0.964	46.628	0.072	0.072	0.000	0.000	0.000	0.000
171	A	176	ILE	0	-0.064	-0.037	46.283	0.001	0.001	0.000	0.000	0.000	0.000
172	A	177	ALA	0	0.004	-0.009	49.502	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	178	LYS	1	0.960	0.986	51.848	-0.059	-0.059	0.000	0.000	0.000	0.000
174	A	179	THR	0	-0.090	-0.049	46.892	0.001	0.001	0.000	0.000	0.000	0.000
175	A	180	TYR	0	-0.067	-0.056	45.166	0.001	0.001	0.000	0.000	0.000	0.000
176	A	181	ASP	-1	-0.909	-0.924	51.946	0.049	0.049	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.059	-0.025	53.547	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	183	PRO	0	-0.016	-0.015	56.369	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	184	TYR	0	-0.014	-0.032	59.633	0.000	0.000	0.000	0.000	0.000	0.000
180	A	185	SER	0	0.016	0.001	61.088	0.001	0.001	0.000	0.000	0.000	0.000
181	A	186	LYS	1	0.796	0.883	58.239	-0.038	-0.038	0.000	0.000	0.000	0.000
182	A	187	LEU	0	0.032	0.032	54.692	0.001	0.001	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.818	-0.898	57.697	0.042	0.042	0.000	0.000	0.000	0.000
184	A	189	ASN	0	-0.080	-0.032	60.367	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	SER	0	-0.094	-0.055	55.058	0.001	0.001	0.000	0.000	0.000	0.000
186	A	191	LEU	0	-0.042	0.004	55.682	0.001	0.001	0.000	0.000	0.000	0.000

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