FMO DATABASE

FMODB ID: GNJV1

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	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	-2024127.187466
FMO2-HF: Nuclear repulsion	1948344.803386
FMO2-HF: Total energy	-75782.38408
FMO2-MP2: Total energy	-76003.769326

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.
-5.665	-1.72	0.24	-1.515	-2.672	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 : 0.057 / q_NPA : 0.025

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	0.039	0.012	3.818	1.751	3.267	-0.003	-0.650	-0.864	0.003
4	A	9	THR	0	0.101	0.042	6.406	0.513	0.513	0.000	0.000	0.000	0.000
5	A	10	ILE	0	-0.026	-0.009	3.066	-1.502	-0.521	0.072	-0.363	-0.690	0.001
6	A	11	LYS	1	0.897	0.953	2.908	-2.798	-1.392	0.172	-0.501	-1.078	0.002
7	A	12	LEU	0	0.070	0.045	5.705	-0.810	-0.768	-0.001	-0.001	-0.040	0.000
8	A	13	LYS	1	0.974	0.994	8.418	-1.607	-1.607	0.000	0.000	0.000	0.000
9	A	14	THR	0	-0.046	-0.034	6.706	-0.463	-0.463	0.000	0.000	0.000	0.000
10	A	15	CYS	0	-0.005	0.007	9.353	-0.339	-0.339	0.000	0.000	0.000	0.000
11	A	16	LEU	0	0.039	0.023	11.351	-0.168	-0.168	0.000	0.000	0.000	0.000
12	A	17	LYS	1	0.921	0.963	12.179	-0.835	-0.835	0.000	0.000	0.000	0.000
13	A	18	MET	0	-0.016	0.012	13.214	-0.110	-0.110	0.000	0.000	0.000	0.000
14	A	19	CYS	0	0.016	0.003	15.004	-0.100	-0.100	0.000	0.000	0.000	0.000
15	A	20	ILE	0	0.036	0.027	17.320	-0.055	-0.055	0.000	0.000	0.000	0.000
16	A	21	GLN	0	-0.022	-0.014	17.886	-0.051	-0.051	0.000	0.000	0.000	0.000
17	A	22	ARG	1	0.833	0.921	18.245	-0.359	-0.359	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.047	0.021	20.794	-0.032	-0.032	0.000	0.000	0.000	0.000
19	A	24	ARG	1	0.860	0.939	22.550	-0.320	-0.320	0.000	0.000	0.000	0.000
20	A	25	TYR	0	-0.025	-0.004	23.685	-0.025	-0.025	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.034	-0.017	24.921	-0.021	-0.021	0.000	0.000	0.000	0.000
22	A	27	GLN	0	0.005	-0.015	25.903	-0.029	-0.029	0.000	0.000	0.000	0.000
23	A	28	GLU	-1	-0.898	-0.935	28.449	0.149	0.149	0.000	0.000	0.000	0.000
24	A	29	LYS	1	0.918	0.953	29.181	-0.150	-0.150	0.000	0.000	0.000	0.000
25	A	30	GLN	0	-0.002	-0.029	28.792	-0.017	-0.017	0.000	0.000	0.000	0.000
26	A	31	GLN	0	0.067	0.046	32.517	-0.007	-0.007	0.000	0.000	0.000	0.000
27	A	32	ALA	0	-0.029	-0.010	34.225	-0.010	-0.010	0.000	0.000	0.000	0.000
28	A	33	ILE	0	-0.036	-0.030	33.453	-0.009	-0.009	0.000	0.000	0.000	0.000
29	A	34	ALA	0	0.106	0.066	36.652	-0.008	-0.008	0.000	0.000	0.000	0.000
30	A	35	LYS	1	0.955	0.976	38.560	-0.087	-0.087	0.000	0.000	0.000	0.000
31	A	36	GLN	0	-0.063	-0.043	40.005	-0.008	-0.008	0.000	0.000	0.000	0.000
32	A	37	SER	0	0.020	0.001	39.933	-0.006	-0.006	0.000	0.000	0.000	0.000
33	A	38	ARG	1	0.943	0.984	41.793	-0.086	-0.086	0.000	0.000	0.000	0.000
34	A	39	ARG	1	0.918	0.972	44.206	-0.068	-0.068	0.000	0.000	0.000	0.000
35	A	40	GLN	0	-0.023	-0.008	43.216	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	41	VAL	0	0.046	0.038	46.246	-0.003	-0.003	0.000	0.000	0.000	0.000
37	A	42	ALA	0	0.055	0.029	48.629	-0.003	-0.003	0.000	0.000	0.000	0.000
38	A	43	GLN	0	-0.009	-0.003	50.333	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	44	LEU	0	-0.079	-0.036	48.746	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	45	LEU	0	0.071	0.051	52.581	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	46	LEU	0	-0.018	-0.003	54.702	-0.003	-0.003	0.000	0.000	0.000	0.000
42	A	47	THR	0	-0.143	-0.084	54.970	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	48	ASN	0	0.054	0.028	57.572	0.000	0.000	0.000	0.000	0.000	0.000
44	A	49	LYS	1	0.876	0.950	53.489	-0.042	-0.042	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.701	-0.882	53.933	0.044	0.044	0.000	0.000	0.000	0.000
46	A	51	GLN	0	-0.011	0.005	52.988	0.002	0.002	0.000	0.000	0.000	0.000
47	A	52	LYS	1	0.934	0.953	50.425	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	53	ALA	0	0.013	0.006	49.257	0.003	0.003	0.000	0.000	0.000	0.000
49	A	54	HIS	0	-0.006	-0.004	49.035	0.004	0.004	0.000	0.000	0.000	0.000
50	A	55	TYR	0	0.034	0.015	47.087	0.002	0.002	0.000	0.000	0.000	0.000
51	A	56	ARG	1	0.819	0.894	43.339	-0.062	-0.062	0.000	0.000	0.000	0.000
52	A	57	VAL	0	0.016	0.005	44.139	0.004	0.004	0.000	0.000	0.000	0.000
53	A	58	GLU	-1	-0.848	-0.931	44.199	0.061	0.061	0.000	0.000	0.000	0.000
54	A	59	THR	0	-0.064	-0.028	39.683	0.003	0.003	0.000	0.000	0.000	0.000
55	A	60	LEU	0	-0.027	-0.008	39.775	0.004	0.004	0.000	0.000	0.000	0.000
56	A	61	ILE	0	0.003	0.008	39.886	0.005	0.005	0.000	0.000	0.000	0.000
57	A	62	HIS	0	-0.011	0.000	34.100	0.005	0.005	0.000	0.000	0.000	0.000
58	A	63	ASP	-1	-0.912	-0.970	35.685	0.105	0.105	0.000	0.000	0.000	0.000
59	A	64	ASP	-1	-0.815	-0.904	35.119	0.105	0.105	0.000	0.000	0.000	0.000
60	A	65	ILE	0	-0.018	0.009	34.981	0.007	0.007	0.000	0.000	0.000	0.000
61	A	66	HIS	1	0.797	0.876	28.763	-0.143	-0.143	0.000	0.000	0.000	0.000
62	A	67	ILE	0	0.014	-0.001	30.909	0.014	0.014	0.000	0.000	0.000	0.000
63	A	68	GLU	-1	-0.848	-0.920	30.939	0.125	0.125	0.000	0.000	0.000	0.000
64	A	69	LEU	0	-0.058	-0.029	28.059	0.010	0.010	0.000	0.000	0.000	0.000
65	A	70	LEU	0	-0.039	-0.029	25.903	0.020	0.020	0.000	0.000	0.000	0.000
66	A	71	GLU	-1	-0.888	-0.937	26.272	0.171	0.171	0.000	0.000	0.000	0.000
67	A	72	ILE	0	-0.051	-0.026	27.270	0.011	0.011	0.000	0.000	0.000	0.000
68	A	73	LEU	0	-0.008	-0.016	23.344	0.018	0.018	0.000	0.000	0.000	0.000
69	A	74	GLU	-1	-0.816	-0.893	22.544	0.288	0.288	0.000	0.000	0.000	0.000
70	A	75	LEU	0	0.036	0.020	22.445	0.028	0.028	0.000	0.000	0.000	0.000
71	A	76	TYR	0	-0.075	-0.067	22.348	0.013	0.013	0.000	0.000	0.000	0.000
72	A	77	CYS	0	-0.053	-0.025	18.471	0.045	0.045	0.000	0.000	0.000	0.000
73	A	78	GLU	-1	-0.887	-0.952	18.340	0.353	0.353	0.000	0.000	0.000	0.000
74	A	79	LEU	0	-0.034	0.001	19.971	0.021	0.021	0.000	0.000	0.000	0.000
75	A	80	LEU	0	0.009	-0.012	16.755	0.018	0.018	0.000	0.000	0.000	0.000
76	A	81	LEU	0	-0.070	-0.037	14.049	0.084	0.084	0.000	0.000	0.000	0.000
77	A	82	ALA	0	-0.034	-0.026	15.805	0.046	0.046	0.000	0.000	0.000	0.000
78	A	83	ARG	1	0.959	0.993	18.022	-0.275	-0.275	0.000	0.000	0.000	0.000
79	A	84	VAL	0	-0.008	0.006	11.147	0.020	0.020	0.000	0.000	0.000	0.000
80	A	85	GLN	0	-0.043	-0.038	13.433	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	86	VAL	0	0.061	0.040	14.434	-0.039	-0.039	0.000	0.000	0.000	0.000
82	A	87	ILE	0	0.035	0.016	14.226	-0.026	-0.026	0.000	0.000	0.000	0.000
83	A	88	ASN	0	-0.067	-0.041	10.750	0.024	0.024	0.000	0.000	0.000	0.000
84	A	89	ASP	-1	-0.920	-0.936	13.417	0.144	0.144	0.000	0.000	0.000	0.000
85	A	90	ILE	0	-0.065	-0.007	15.779	-0.034	-0.034	0.000	0.000	0.000	0.000
86	A	91	SER	0	-0.018	-0.020	15.635	0.010	0.010	0.000	0.000	0.000	0.000
87	A	92	THR	0	0.005	-0.004	16.971	-0.016	-0.016	0.000	0.000	0.000	0.000
88	A	93	GLU	-1	-0.777	-0.892	20.401	0.128	0.128	0.000	0.000	0.000	0.000
89	A	94	GLU	-1	-0.842	-0.929	22.840	0.078	0.078	0.000	0.000	0.000	0.000
90	A	95	GLN	0	0.075	0.032	19.959	0.010	0.010	0.000	0.000	0.000	0.000
91	A	96	LEU	0	-0.043	-0.014	20.258	0.011	0.011	0.000	0.000	0.000	0.000
92	A	97	VAL	0	0.015	-0.007	23.029	0.007	0.007	0.000	0.000	0.000	0.000
93	A	98	LYS	1	0.872	0.946	26.738	-0.070	-0.070	0.000	0.000	0.000	0.000
94	A	99	GLU	-1	-0.967	-0.982	24.014	0.103	0.103	0.000	0.000	0.000	0.000
95	A	100	HIS	1	0.766	0.875	21.128	-0.186	-0.186	0.000	0.000	0.000	0.000
96	A	101	MET	0	0.025	0.028	24.818	0.018	0.018	0.000	0.000	0.000	0.000
97	A	102	ASP	-1	-0.940	-0.958	27.808	0.134	0.134	0.000	0.000	0.000	0.000
98	A	103	ASP	-1	-0.820	-0.903	23.694	0.219	0.219	0.000	0.000	0.000	0.000
99	A	104	GLY	0	0.049	0.004	24.553	0.021	0.021	0.000	0.000	0.000	0.000
100	A	105	ILE	0	-0.060	-0.030	19.419	0.021	0.021	0.000	0.000	0.000	0.000
101	A	106	ASN	0	0.013	0.017	22.135	0.021	0.021	0.000	0.000	0.000	0.000
102	A	107	GLU	-1	-0.800	-0.881	23.867	0.172	0.172	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.000	0.000	21.757	0.003	0.003	0.000	0.000	0.000	0.000
104	A	109	ILE	0	-0.032	-0.026	16.643	0.021	0.021	0.000	0.000	0.000	0.000
105	A	110	ARG	1	0.814	0.877	20.442	-0.142	-0.142	0.000	0.000	0.000	0.000
106	A	111	SER	0	0.009	-0.004	23.130	-0.015	-0.015	0.000	0.000	0.000	0.000
107	A	112	LEU	0	-0.042	-0.021	18.796	0.001	0.001	0.000	0.000	0.000	0.000
108	A	113	ILE	0	-0.043	-0.022	18.002	0.005	0.005	0.000	0.000	0.000	0.000
109	A	114	TYR	0	0.014	-0.001	20.926	-0.011	-0.011	0.000	0.000	0.000	0.000
110	A	115	ALA	0	0.027	0.006	23.540	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	116	ILE	0	-0.066	-0.017	18.644	-0.003	-0.003	0.000	0.000	0.000	0.000
112	A	117	LEU	0	-0.042	-0.018	22.541	-0.005	-0.005	0.000	0.000	0.000	0.000
113	A	118	PHE	0	0.023	0.006	25.605	-0.011	-0.011	0.000	0.000	0.000	0.000
114	A	119	VAL	0	-0.030	-0.006	24.079	-0.006	-0.006	0.000	0.000	0.000	0.000
115	A	120	ASP	-1	-0.884	-0.925	23.638	0.169	0.169	0.000	0.000	0.000	0.000
116	A	121	GLU	-1	-0.820	-0.898	23.763	0.183	0.183	0.000	0.000	0.000	0.000
117	A	122	VAL	0	-0.096	-0.054	19.345	0.017	0.017	0.000	0.000	0.000	0.000
118	A	123	LYS	1	1.021	0.994	18.425	-0.189	-0.189	0.000	0.000	0.000	0.000
119	A	124	GLU	-1	-0.837	-0.924	14.337	0.404	0.404	0.000	0.000	0.000	0.000
120	A	125	LEU	0	0.046	0.022	15.142	0.072	0.072	0.000	0.000	0.000	0.000
121	A	126	SER	0	-0.014	-0.015	16.558	0.011	0.011	0.000	0.000	0.000	0.000
122	A	127	GLN	0	0.029	-0.002	10.878	-0.108	-0.108	0.000	0.000	0.000	0.000
123	A	128	LEU	0	-0.001	-0.005	12.264	0.082	0.082	0.000	0.000	0.000	0.000
124	A	129	LYS	1	1.007	1.019	14.327	-0.207	-0.207	0.000	0.000	0.000	0.000
125	A	130	ASP	-1	-0.933	-0.965	12.051	0.264	0.264	0.000	0.000	0.000	0.000
126	A	131	LEU	0	-0.102	-0.058	7.695	0.030	0.030	0.000	0.000	0.000	0.000
127	A	132	MET	0	0.014	-0.007	11.315	-0.050	-0.050	0.000	0.000	0.000	0.000
128	A	133	ALA	0	0.002	0.018	14.615	-0.047	-0.047	0.000	0.000	0.000	0.000
129	A	134	TRP	0	-0.073	-0.025	8.180	-0.037	-0.037	0.000	0.000	0.000	0.000
130	A	135	LYS	1	0.771	0.881	10.983	-0.290	-0.290	0.000	0.000	0.000	0.000
131	A	136	ILE	0	-0.029	0.002	13.148	-0.032	-0.032	0.000	0.000	0.000	0.000
132	A	137	ASN	0	0.028	0.013	16.888	-0.027	-0.027	0.000	0.000	0.000	0.000
133	A	138	VAL	0	0.039	0.001	18.382	0.024	0.024	0.000	0.000	0.000	0.000
134	A	139	GLU	-1	-0.897	-0.955	20.083	0.052	0.052	0.000	0.000	0.000	0.000
135	A	140	PHE	0	0.022	0.016	18.700	0.014	0.014	0.000	0.000	0.000	0.000
136	A	141	VAL	0	-0.049	-0.025	17.857	0.010	0.010	0.000	0.000	0.000	0.000
137	A	142	ASN	0	-0.012	-0.016	21.222	0.010	0.010	0.000	0.000	0.000	0.000
138	A	143	GLY	0	0.071	0.050	24.291	-0.004	-0.004	0.000	0.000	0.000	0.000
139	A	144	VAL	0	-0.055	-0.023	22.851	0.000	0.000	0.000	0.000	0.000	0.000
140	A	145	ILE	0	-0.049	-0.043	21.553	-0.001	-0.001	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.068	-0.024	25.901	-0.004	-0.004	0.000	0.000	0.000	0.000
142	A	147	ASP	-1	-0.902	-0.947	28.729	0.069	0.069	0.000	0.000	0.000	0.000
143	A	148	HIS	0	-0.023	-0.008	28.410	0.001	0.001	0.000	0.000	0.000	0.000
144	A	149	ILE	0	0.005	-0.001	27.788	0.001	0.001	0.000	0.000	0.000	0.000
145	A	150	ASP	-1	-0.856	-0.941	27.600	0.131	0.131	0.000	0.000	0.000	0.000
146	A	151	VAL	0	-0.070	-0.014	26.602	0.015	0.015	0.000	0.000	0.000	0.000
147	A	152	PRO	0	-0.006	-0.008	28.213	-0.012	-0.012	0.000	0.000	0.000	0.000
148	A	153	GLU	-1	-0.838	-0.926	31.345	0.095	0.095	0.000	0.000	0.000	0.000
149	A	154	LYS	1	0.923	0.958	30.043	-0.161	-0.161	0.000	0.000	0.000	0.000
150	A	155	ILE	0	0.014	0.005	27.611	0.001	0.001	0.000	0.000	0.000	0.000
151	A	156	ILE	0	0.055	0.036	30.936	0.001	0.001	0.000	0.000	0.000	0.000
152	A	157	LYS	1	0.892	0.940	32.548	-0.090	-0.090	0.000	0.000	0.000	0.000
153	A	158	LYS	1	0.862	0.936	32.187	-0.126	-0.126	0.000	0.000	0.000	0.000
154	A	159	CYS	0	-0.055	-0.003	29.309	0.006	0.006	0.000	0.000	0.000	0.000
155	A	160	SER	0	-0.032	-0.010	31.896	-0.005	-0.005	0.000	0.000	0.000	0.000
156	A	161	PRO	0	-0.026	0.009	35.189	-0.005	-0.005	0.000	0.000	0.000	0.000
157	A	162	SER	0	-0.043	-0.030	38.087	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	163	VAL	0	-0.001	-0.010	41.588	0.002	0.002	0.000	0.000	0.000	0.000
159	A	164	PRO	0	-0.002	0.004	43.028	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	165	LYS	1	0.941	0.989	45.436	-0.062	-0.062	0.000	0.000	0.000	0.000
161	A	166	GLU	-1	-0.722	-0.872	48.952	0.052	0.052	0.000	0.000	0.000	0.000
162	A	167	GLU	-1	-0.897	-0.957	51.321	0.053	0.053	0.000	0.000	0.000	0.000
163	A	168	LEU	0	-0.048	-0.021	43.945	0.001	0.001	0.000	0.000	0.000	0.000
164	A	169	VAL	0	0.039	0.021	47.665	0.002	0.002	0.000	0.000	0.000	0.000
165	A	170	ASP	-1	-0.846	-0.934	49.215	0.049	0.049	0.000	0.000	0.000	0.000
166	A	171	LEU	0	-0.084	-0.036	47.930	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	172	TYR	0	-0.008	-0.048	41.370	0.000	0.000	0.000	0.000	0.000	0.000
168	A	173	LEU	0	-0.013	0.003	48.254	0.001	0.001	0.000	0.000	0.000	0.000
169	A	174	LYS	1	0.948	0.971	51.112	-0.049	-0.049	0.000	0.000	0.000	0.000
170	A	175	GLU	-1	-0.969	-0.977	46.949	0.069	0.069	0.000	0.000	0.000	0.000
171	A	176	ILE	0	-0.072	-0.041	46.424	0.001	0.001	0.000	0.000	0.000	0.000
172	A	177	ALA	0	0.008	-0.009	49.439	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	178	LYS	1	0.959	0.985	51.758	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	179	THR	0	-0.077	-0.035	46.935	0.001	0.001	0.000	0.000	0.000	0.000
175	A	180	TYR	0	-0.090	-0.061	45.238	0.001	0.001	0.000	0.000	0.000	0.000
176	A	181	ASP	-1	-0.909	-0.925	51.887	0.048	0.048	0.000	0.000	0.000	0.000
177	A	182	VAL	0	-0.058	-0.021	53.591	-0.002	-0.002	0.000	0.000	0.000	0.000
178	A	183	PRO	0	-0.023	-0.019	56.307	-0.001	-0.001	0.000	0.000	0.000	0.000
179	A	184	TYR	0	0.059	0.022	59.569	0.000	0.000	0.000	0.000	0.000	0.000
180	A	185	SER	0	-0.003	-0.010	61.023	0.001	0.001	0.000	0.000	0.000	0.000
181	A	186	LYS	1	0.852	0.923	58.195	-0.037	-0.037	0.000	0.000	0.000	0.000
182	A	187	LEU	0	0.048	0.037	54.204	0.001	0.001	0.000	0.000	0.000	0.000
183	A	188	GLU	-1	-0.907	-0.950	57.631	0.041	0.041	0.000	0.000	0.000	0.000
184	A	189	ASN	0	-0.097	-0.034	60.358	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	190	SER	0	-0.079	-0.043	54.948	0.000	0.000	0.000	0.000	0.000	0.000
186	A	191	LEU	0	-0.031	-0.003	55.377	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)