FMO DATABASE

FMODB ID: 82J5Y

Calculation Name: 4H63-H-Xray321

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4H63

Chain ID: H

ChEMBL ID:

UniProt ID: Q9P6Q0

Base Structure: X-ray

Registration Date: 2021-09-07

Reference: C. Watanabe, S. Koyama, K. Kamisaka, D. Takaya, T. Honma et. al., Interaction energy analysis of Apo structure dataset on FMODB, To be pubulished.

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. 1.20200129

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	179
LigandCharge
Software	ABINIT-MP - Open Ver.1 Rev. 15 / 20190524

Total energy (hartree)

FMO2-HF: Electronic energy	-1343280.978666
FMO2-HF: Nuclear repulsion	1272167.161776
FMO2-HF: Total energy	-71113.81689
FMO2-MP2: Total energy	-71323.511714

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(H:2:ACE )

Summations of interaction energy for fragment #1(H:2:ACE )

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.
0.365	1.499	1.721	-0.99	-1.866	-0.004

Interaction energy analysis for fragmet #1(H:2:ACE )

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.005 / q_NPA : -0.015

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	H	4	ILE	0	0.099	0.052	3.849	0.674	1.454	-0.004	-0.305	-0.471	0.000
4	H	5	SER	0	-0.014	-0.017	2.667	-0.846	-0.123	0.918	-0.801	-0.840	-0.005
5	H	6	THR	0	0.005	0.014	2.506	0.562	0.132	0.807	0.126	-0.503	0.001
6	H	7	GLU	-1	-0.850	-0.910	4.752	-0.417	-0.356	0.000	-0.010	-0.052	0.000
7	H	8	LYS	1	0.980	0.990	7.413	-0.165	-0.165	0.000	0.000	0.000	0.000
8	H	9	THR	0	-0.049	-0.026	6.213	0.017	0.017	0.000	0.000	0.000	0.000
9	H	10	VAL	0	0.027	0.031	8.705	0.020	0.020	0.000	0.000	0.000	0.000
10	H	11	GLU	-1	-0.924	-0.966	10.693	-0.087	-0.087	0.000	0.000	0.000	0.000
11	H	12	SER	0	-0.062	-0.042	11.653	0.038	0.038	0.000	0.000	0.000	0.000
12	H	13	LEU	0	0.024	-0.004	11.230	0.006	0.006	0.000	0.000	0.000	0.000
13	H	14	GLU	-1	-0.945	-0.965	14.498	-0.071	-0.071	0.000	0.000	0.000	0.000
14	H	15	ALA	0	0.006	0.009	16.551	0.006	0.006	0.000	0.000	0.000	0.000
15	H	16	ILE	0	-0.008	-0.006	15.336	0.005	0.005	0.000	0.000	0.000	0.000
16	H	17	ARG	1	0.938	0.963	18.292	0.057	0.057	0.000	0.000	0.000	0.000
17	H	18	HIS	0	-0.036	-0.013	20.051	-0.004	-0.004	0.000	0.000	0.000	0.000
18	H	19	ARG	1	0.952	0.976	22.108	-0.015	-0.015	0.000	0.000	0.000	0.000
19	H	20	ILE	0	0.023	0.003	20.612	0.001	0.001	0.000	0.000	0.000	0.000
20	H	21	ALA	0	0.000	0.006	24.190	-0.001	-0.001	0.000	0.000	0.000	0.000
21	H	22	GLN	0	-0.026	-0.025	26.093	0.003	0.003	0.000	0.000	0.000	0.000
22	H	23	ILE	0	0.039	0.033	26.919	0.000	0.000	0.000	0.000	0.000	0.000
23	H	24	VAL	0	0.030	0.018	27.629	0.000	0.000	0.000	0.000	0.000	0.000
24	H	25	GLN	0	0.013	0.010	30.113	-0.002	-0.002	0.000	0.000	0.000	0.000
25	H	26	SER	0	-0.044	-0.030	32.288	0.001	0.001	0.000	0.000	0.000	0.000
26	H	27	LEU	0	0.006	0.001	31.004	0.001	0.001	0.000	0.000	0.000	0.000
27	H	28	THR	0	-0.023	-0.009	33.783	-0.001	-0.001	0.000	0.000	0.000	0.000
28	H	29	HIS	0	0.013	0.007	36.180	-0.001	-0.001	0.000	0.000	0.000	0.000
29	H	30	PHE	0	-0.003	-0.001	37.756	0.000	0.000	0.000	0.000	0.000	0.000
30	H	31	LEU	0	0.004	-0.007	37.220	0.000	0.000	0.000	0.000	0.000	0.000
31	H	32	ALA	0	0.008	0.010	40.391	0.000	0.000	0.000	0.000	0.000	0.000
32	H	33	ILE	0	-0.043	-0.033	41.730	0.000	0.000	0.000	0.000	0.000	0.000
33	H	34	LEU	0	-0.063	-0.030	41.726	0.000	0.000	0.000	0.000	0.000	0.000
34	H	35	HIS	0	0.019	0.010	42.496	0.001	0.001	0.000	0.000	0.000	0.000
35	H	36	GLN	0	-0.110	-0.042	46.035	-0.001	-0.001	0.000	0.000	0.000	0.000
36	H	37	SER	0	-0.052	-0.037	49.096	0.000	0.000	0.000	0.000	0.000	0.000
37	H	38	GLU	-1	-0.929	-0.938	50.138	0.001	0.001	0.000	0.000	0.000	0.000
38	H	39	SER	0	0.026	-0.021	51.603	0.000	0.000	0.000	0.000	0.000	0.000
39	H	40	LEU	0	-0.049	-0.002	47.502	0.000	0.000	0.000	0.000	0.000	0.000
40	H	41	SER	0	0.071	0.031	47.644	0.000	0.000	0.000	0.000	0.000	0.000
41	H	42	PRO	0	-0.001	0.005	49.462	0.001	0.001	0.000	0.000	0.000	0.000
42	H	43	TRP	0	0.087	0.044	45.713	0.000	0.000	0.000	0.000	0.000	0.000
43	H	44	PRO	0	0.013	-0.008	47.481	0.001	0.001	0.000	0.000	0.000	0.000
44	H	45	THR	0	0.020	0.007	44.997	0.001	0.001	0.000	0.000	0.000	0.000
45	H	46	ILE	0	0.036	0.032	43.927	0.000	0.000	0.000	0.000	0.000	0.000
46	H	47	HIS	0	0.019	0.015	42.604	0.001	0.001	0.000	0.000	0.000	0.000
47	H	48	LYS	1	0.930	0.962	41.622	-0.004	-0.004	0.000	0.000	0.000	0.000
48	H	49	ASN	0	-0.011	-0.035	39.354	0.000	0.000	0.000	0.000	0.000	0.000
49	H	50	PHE	0	0.037	0.029	38.112	0.001	0.001	0.000	0.000	0.000	0.000
50	H	51	ASN	0	-0.003	-0.002	37.077	0.003	0.003	0.000	0.000	0.000	0.000
51	H	52	ILE	0	-0.060	-0.014	35.006	0.001	0.001	0.000	0.000	0.000	0.000
52	H	53	LEU	0	0.037	0.019	33.371	0.001	0.001	0.000	0.000	0.000	0.000
53	H	54	LEU	0	0.013	0.017	32.330	0.002	0.002	0.000	0.000	0.000	0.000
54	H	55	SER	0	0.001	-0.009	31.967	0.004	0.004	0.000	0.000	0.000	0.000
55	H	56	GLN	0	0.013	0.014	29.486	0.001	0.001	0.000	0.000	0.000	0.000
56	H	57	ILE	0	0.006	-0.011	27.793	0.002	0.002	0.000	0.000	0.000	0.000
57	H	58	HIS	0	0.017	0.024	27.263	0.007	0.007	0.000	0.000	0.000	0.000
58	H	59	SER	0	-0.036	-0.023	25.929	0.004	0.004	0.000	0.000	0.000	0.000
59	H	60	LEU	0	-0.015	-0.011	22.388	0.006	0.006	0.000	0.000	0.000	0.000
60	H	61	SER	0	0.045	0.018	22.492	0.007	0.007	0.000	0.000	0.000	0.000
61	H	62	ASN	0	-0.015	-0.008	22.785	0.014	0.014	0.000	0.000	0.000	0.000
62	H	63	ASN	0	-0.045	-0.031	18.954	0.012	0.012	0.000	0.000	0.000	0.000
63	H	64	LEU	0	0.014	0.001	18.078	0.012	0.012	0.000	0.000	0.000	0.000
64	H	65	ALA	0	0.010	0.006	17.818	0.024	0.024	0.000	0.000	0.000	0.000
65	H	66	ALA	0	-0.031	-0.005	18.350	0.019	0.019	0.000	0.000	0.000	0.000
66	H	67	HIS	0	-0.019	-0.012	13.158	0.012	0.012	0.000	0.000	0.000	0.000
67	H	68	SER	0	0.026	0.022	13.835	0.024	0.024	0.000	0.000	0.000	0.000
68	H	69	HIS	0	0.008	0.008	10.252	0.000	0.000	0.000	0.000	0.000	0.000
69	H	70	THR	0	-0.009	-0.003	8.870	0.047	0.047	0.000	0.000	0.000	0.000
70	H	71	LEU	0	0.024	0.022	9.354	0.053	0.053	0.000	0.000	0.000	0.000
71	H	72	GLN	0	0.028	0.017	11.674	0.030	0.030	0.000	0.000	0.000	0.000
72	H	73	THR	0	-0.118	-0.057	8.230	0.053	0.053	0.000	0.000	0.000	0.000
73	H	74	THR	0	-0.063	-0.049	6.779	0.193	0.193	0.000	0.000	0.000	0.000
74	H	75	SER	0	0.027	0.007	9.250	-0.080	-0.080	0.000	0.000	0.000	0.000
75	H	76	ILE	0	-0.018	0.003	11.065	-0.047	-0.047	0.000	0.000	0.000	0.000
76	H	77	TYR	0	-0.013	-0.009	8.984	-0.022	-0.022	0.000	0.000	0.000	0.000
77	H	78	PRO	0	-0.009	0.005	15.140	-0.027	-0.027	0.000	0.000	0.000	0.000
78	H	79	SER	0	0.052	0.029	15.263	-0.005	-0.005	0.000	0.000	0.000	0.000
79	H	80	LEU	0	-0.004	-0.027	15.932	0.020	0.020	0.000	0.000	0.000	0.000
80	H	81	GLU	-1	-0.931	-0.956	18.574	-0.167	-0.167	0.000	0.000	0.000	0.000
81	H	82	PHE	0	-0.029	-0.014	20.084	0.013	0.013	0.000	0.000	0.000	0.000
82	H	83	PRO	0	0.026	0.033	21.840	0.004	0.004	0.000	0.000	0.000	0.000
83	H	84	VAL	0	-0.030	-0.049	21.814	0.009	0.009	0.000	0.000	0.000	0.000
84	H	85	LYS	1	0.915	0.961	25.012	0.060	0.060	0.000	0.000	0.000	0.000
85	H	86	GLU	-1	-0.922	-0.960	28.486	-0.036	-0.036	0.000	0.000	0.000	0.000
86	H	87	GLN	0	-0.007	-0.006	27.685	0.007	0.007	0.000	0.000	0.000	0.000
87	H	88	GLU	-1	-0.867	-0.930	25.738	-0.008	-0.008	0.000	0.000	0.000	0.000
88	H	89	PRO	0	0.019	-0.009	26.247	0.004	0.004	0.000	0.000	0.000	0.000
89	H	90	LEU	0	0.002	0.014	25.340	0.004	0.004	0.000	0.000	0.000	0.000
90	H	91	LEU	0	-0.002	0.011	20.142	0.001	0.001	0.000	0.000	0.000	0.000
91	H	92	THR	0	-0.022	-0.029	22.781	0.007	0.007	0.000	0.000	0.000	0.000
92	H	93	THR	0	-0.032	-0.012	24.380	0.008	0.008	0.000	0.000	0.000	0.000
93	H	94	LEU	0	-0.058	-0.031	21.556	0.004	0.004	0.000	0.000	0.000	0.000
94	H	95	LEU	0	-0.016	-0.005	17.689	0.004	0.004	0.000	0.000	0.000	0.000
95	H	96	ARG	1	0.925	0.968	20.965	-0.019	-0.019	0.000	0.000	0.000	0.000
96	H	97	THR	0	0.016	0.003	21.064	0.001	0.001	0.000	0.000	0.000	0.000
97	H	98	LYS	1	0.854	0.952	22.851	-0.040	-0.040	0.000	0.000	0.000	0.000
98	H	99	ALA	0	0.091	0.050	26.579	-0.004	-0.004	0.000	0.000	0.000	0.000
99	H	100	LEU	0	-0.019	-0.022	28.587	-0.004	-0.004	0.000	0.000	0.000	0.000
100	H	101	PRO	0	0.035	0.013	31.994	0.002	0.002	0.000	0.000	0.000	0.000
101	H	102	GLU	-1	-0.878	-0.942	34.970	0.027	0.027	0.000	0.000	0.000	0.000
102	H	103	VAL	0	-0.052	-0.027	30.235	0.000	0.000	0.000	0.000	0.000	0.000
103	H	104	GLU	-1	-0.918	-0.965	31.061	0.051	0.051	0.000	0.000	0.000	0.000
104	H	105	GLU	-1	-0.925	-0.965	33.639	0.032	0.032	0.000	0.000	0.000	0.000
105	H	106	TRP	0	-0.015	0.006	32.360	0.001	0.001	0.000	0.000	0.000	0.000
106	H	107	GLU	-1	-0.935	-0.953	29.826	0.069	0.069	0.000	0.000	0.000	0.000
107	H	108	ALA	0	-0.015	-0.010	34.600	0.000	0.000	0.000	0.000	0.000	0.000
108	H	109	ASN	0	-0.021	-0.016	37.103	0.000	0.000	0.000	0.000	0.000	0.000
109	H	110	THR	0	-0.030	-0.041	36.499	0.001	0.001	0.000	0.000	0.000	0.000
110	H	111	LEU	0	-0.015	-0.007	33.466	0.001	0.001	0.000	0.000	0.000	0.000
111	H	112	GLN	0	-0.021	0.000	37.858	-0.001	-0.001	0.000	0.000	0.000	0.000
112	H	113	GLU	-1	-0.939	-0.987	41.407	0.036	0.036	0.000	0.000	0.000	0.000
113	H	114	TYR	0	-0.050	-0.007	38.083	-0.001	-0.001	0.000	0.000	0.000	0.000
114	H	115	GLU	-1	-0.891	-0.955	38.792	0.055	0.055	0.000	0.000	0.000	0.000
115	H	116	ALA	0	-0.079	-0.030	42.636	-0.002	-0.002	0.000	0.000	0.000	0.000
116	H	117	SER	0	-0.108	-0.057	43.760	-0.001	-0.001	0.000	0.000	0.000	0.000
117	H	118	ILE	0	-0.075	-0.021	41.723	-0.001	-0.001	0.000	0.000	0.000	0.000
118	H	119	NME	0	-0.021	-0.006	45.267	-0.002	-0.002	0.000	0.000	0.000	0.000
119	H	126	ACE	0	0.033	0.007	38.268	-0.001	-0.001	0.000	0.000	0.000	0.000
120	H	127	ALA	0	0.004	-0.010	35.091	0.004	0.004	0.000	0.000	0.000	0.000
121	H	128	ASN	0	-0.047	-0.020	35.723	0.002	0.002	0.000	0.000	0.000	0.000
122	H	129	ASP	-1	-0.829	-0.925	38.194	0.052	0.052	0.000	0.000	0.000	0.000
123	H	130	ALA	0	-0.071	-0.027	34.979	-0.002	-0.002	0.000	0.000	0.000	0.000
124	H	131	TYR	0	0.040	0.022	33.533	0.001	0.001	0.000	0.000	0.000	0.000
125	H	132	GLN	0	0.022	0.006	35.804	-0.004	-0.004	0.000	0.000	0.000	0.000
126	H	133	LYS	1	0.943	0.968	38.945	-0.049	-0.049	0.000	0.000	0.000	0.000
127	H	134	ASP	-1	-0.863	-0.929	33.353	0.065	0.065	0.000	0.000	0.000	0.000
128	H	135	GLN	0	-0.029	-0.019	36.836	-0.001	-0.001	0.000	0.000	0.000	0.000
129	H	136	LEU	0	-0.036	-0.013	38.223	-0.003	-0.003	0.000	0.000	0.000	0.000
130	H	137	TRP	0	-0.002	-0.005	37.878	-0.004	-0.004	0.000	0.000	0.000	0.000
131	H	138	ASP	-1	-0.876	-0.921	35.790	0.051	0.051	0.000	0.000	0.000	0.000
132	H	139	GLN	0	0.054	0.011	38.206	0.000	0.000	0.000	0.000	0.000	0.000
133	H	140	ALA	0	-0.024	0.003	41.647	-0.003	-0.003	0.000	0.000	0.000	0.000
134	H	141	ARG	1	0.852	0.918	36.383	-0.048	-0.048	0.000	0.000	0.000	0.000
135	H	142	ILE	0	-0.018	-0.010	38.204	-0.002	-0.002	0.000	0.000	0.000	0.000
136	H	143	ILE	0	0.030	0.014	41.878	-0.002	-0.002	0.000	0.000	0.000	0.000
137	H	144	PHE	0	-0.020	-0.011	43.660	-0.002	-0.002	0.000	0.000	0.000	0.000
138	H	145	MET	0	-0.065	-0.056	38.638	-0.001	-0.001	0.000	0.000	0.000	0.000
139	H	146	GLU	-1	-0.938	-0.945	43.971	0.028	0.028	0.000	0.000	0.000	0.000
140	H	147	GLU	-1	-0.887	-0.948	46.546	0.020	0.020	0.000	0.000	0.000	0.000
141	H	148	ARG	1	0.851	0.930	44.022	-0.023	-0.023	0.000	0.000	0.000	0.000
142	H	149	GLU	-1	-0.941	-0.978	45.967	0.019	0.019	0.000	0.000	0.000	0.000
143	H	150	ASN	0	-0.045	-0.015	49.519	0.000	0.000	0.000	0.000	0.000	0.000
144	H	151	TYR	0	-0.059	-0.020	52.277	-0.001	-0.001	0.000	0.000	0.000	0.000
145	H	152	SER	0	-0.011	-0.004	52.681	0.000	0.000	0.000	0.000	0.000	0.000
146	H	153	TRP	0	-0.031	-0.011	50.196	-0.001	-0.001	0.000	0.000	0.000	0.000
147	H	154	PHE	0	-0.051	-0.035	48.496	0.000	0.000	0.000	0.000	0.000	0.000
148	H	155	NME	0	0.015	0.025	54.706	0.000	0.000	0.000	0.000	0.000	0.000
149	H	170	ACE	0	0.026	0.000	63.091	0.000	0.000	0.000	0.000	0.000	0.000
150	H	171	ARG	1	0.951	0.963	57.733	-0.005	-0.005	0.000	0.000	0.000	0.000
151	H	172	GLN	0	0.019	0.007	63.737	0.000	0.000	0.000	0.000	0.000	0.000
152	H	173	LEU	0	0.062	0.036	66.550	0.000	0.000	0.000	0.000	0.000	0.000
153	H	174	GLU	-1	-0.965	-0.989	64.079	0.003	0.003	0.000	0.000	0.000	0.000
154	H	175	ILE	0	-0.002	0.003	64.911	0.000	0.000	0.000	0.000	0.000	0.000
155	H	176	ASP	-1	-0.879	-0.944	68.879	0.003	0.003	0.000	0.000	0.000	0.000
156	H	177	ARG	1	0.941	0.966	70.556	-0.003	-0.003	0.000	0.000	0.000	0.000
157	H	178	ALA	0	0.008	0.023	69.455	0.000	0.000	0.000	0.000	0.000	0.000
158	H	179	THR	0	-0.053	-0.047	71.597	0.000	0.000	0.000	0.000	0.000	0.000
159	H	180	GLU	-1	-0.972	-0.980	74.027	0.001	0.001	0.000	0.000	0.000	0.000
160	H	181	GLU	-1	-0.917	-0.955	73.202	0.000	0.000	0.000	0.000	0.000	0.000
161	H	182	GLN	0	-0.045	-0.021	72.920	0.000	0.000	0.000	0.000	0.000	0.000
162	H	183	ASN	0	-0.019	-0.013	76.041	0.000	0.000	0.000	0.000	0.000	0.000
163	H	184	ALA	0	0.097	0.049	79.352	0.000	0.000	0.000	0.000	0.000	0.000
164	H	185	ASN	0	-0.002	0.001	75.915	0.000	0.000	0.000	0.000	0.000	0.000
165	H	186	GLN	0	-0.034	0.008	79.833	0.000	0.000	0.000	0.000	0.000	0.000
166	H	187	MET	0	0.017	0.012	81.424	0.000	0.000	0.000	0.000	0.000	0.000
167	H	188	LEU	0	-0.018	-0.013	81.592	0.000	0.000	0.000	0.000	0.000	0.000
168	H	189	THR	0	-0.075	-0.074	82.058	0.000	0.000	0.000	0.000	0.000	0.000
169	H	190	ASP	-1	-0.850	-0.916	84.549	-0.001	-0.001	0.000	0.000	0.000	0.000
170	H	191	ILE	0	0.013	0.028	87.467	0.000	0.000	0.000	0.000	0.000	0.000
171	H	192	LEU	0	-0.007	-0.005	85.059	0.000	0.000	0.000	0.000	0.000	0.000
172	H	193	SER	0	-0.063	-0.048	89.481	0.000	0.000	0.000	0.000	0.000	0.000
173	H	194	PHE	0	0.002	0.024	91.222	0.000	0.000	0.000	0.000	0.000	0.000
174	H	195	MET	0	-0.009	-0.004	90.065	0.000	0.000	0.000	0.000	0.000	0.000
175	H	196	LYS	1	0.910	0.973	92.245	0.002	0.002	0.000	0.000	0.000	0.000
176	H	197	SER	0	-0.124	-0.086	94.144	0.000	0.000	0.000	0.000	0.000	0.000
177	H	198	GLY	0	0.032	0.015	95.509	0.000	0.000	0.000	0.000	0.000	0.000
178	H	199	LYS	1	0.864	0.927	92.056	0.002	0.002	0.000	0.000	0.000	0.000
179	H	200	ARG	0	0.091	0.060	92.921	0.000	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(H:2:ACE )