FMO DATABASE

FMODB ID: 2N68R

Calculation Name: 4HKJ-D-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HKJ

Chain ID: D

ChEMBL ID:

UniProt ID: P61769

Base Structure: X-ray

Registration Date: 2023-09-24

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	181
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2044031.572079
FMO2-HF: Nuclear repulsion	1967030.785257
FMO2-HF: Total energy	-77000.786822
FMO2-MP2: Total energy	-77217.380985

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(D:5:ARG)

Summations of interaction energy for fragment #1(D:5:ARG)

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.
-132.518	-125.449	0.053	-3.784	-3.336	-0.025

Interaction energy analysis for fragmet #1(D:5:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.930 / q_NPA : 0.949

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	D	7	GLU	-1	-0.883	-0.922	3.802	-36.465	-34.134	-0.030	-1.222	-1.078	-0.001
4	D	8	LYS	1	1.006	0.995	6.440	24.694	24.694	0.000	0.000	0.000	0.000
5	D	9	MET	0	0.031	0.014	7.958	1.055	1.055	0.000	0.000	0.000	0.000
6	D	10	GLU	-1	-0.829	-0.912	7.001	-30.365	-30.365	0.000	0.000	0.000	0.000
7	D	11	GLU	-1	-0.925	-0.975	2.968	-78.691	-74.473	0.065	-2.473	-1.810	-0.024
8	D	12	GLU	-1	-0.938	-0.965	7.619	-24.310	-24.310	0.000	0.000	0.000	0.000
9	D	13	THR	0	-0.075	-0.043	11.126	2.963	2.963	0.000	0.000	0.000	0.000
10	D	14	TRP	0	-0.014	0.000	11.389	-0.342	-0.342	0.000	0.000	0.000	0.000
11	D	15	LYS	1	0.891	0.953	14.858	19.012	19.012	0.000	0.000	0.000	0.000
12	D	16	LEU	0	-0.026	0.001	17.085	-0.300	-0.300	0.000	0.000	0.000	0.000
13	D	17	LYS	1	0.911	0.953	20.029	14.068	14.068	0.000	0.000	0.000	0.000
14	D	18	ILE	0	0.006	0.002	22.104	-0.156	-0.156	0.000	0.000	0.000	0.000
15	D	19	GLY	0	0.010	0.019	25.208	0.341	0.341	0.000	0.000	0.000	0.000
16	D	20	MET	0	0.016	0.007	27.204	0.084	0.084	0.000	0.000	0.000	0.000
17	D	21	CYS	0	-0.103	-0.036	30.814	0.364	0.364	0.000	0.000	0.000	0.000
18	D	22	ILE	0	0.058	0.024	33.337	0.040	0.040	0.000	0.000	0.000	0.000
19	D	23	GLN	0	-0.014	-0.008	36.975	0.026	0.026	0.000	0.000	0.000	0.000
20	D	24	ALA	0	0.007	0.003	39.795	0.050	0.050	0.000	0.000	0.000	0.000
21	D	25	LYS	1	0.911	0.951	43.347	6.626	6.626	0.000	0.000	0.000	0.000
22	D	26	ASP	-1	-0.892	-0.944	46.221	-6.222	-6.222	0.000	0.000	0.000	0.000
23	D	27	PHE	0	-0.012	0.000	44.875	0.092	0.092	0.000	0.000	0.000	0.000
24	D	28	TYR	0	-0.035	-0.015	46.822	-0.097	-0.097	0.000	0.000	0.000	0.000
25	D	29	SER	0	0.058	0.043	41.946	0.105	0.105	0.000	0.000	0.000	0.000
26	D	30	LYS	1	0.921	0.955	44.459	6.373	6.373	0.000	0.000	0.000	0.000
27	D	31	ARG	1	0.956	0.973	40.025	7.146	7.146	0.000	0.000	0.000	0.000
28	D	32	THR	0	-0.084	-0.054	41.087	0.265	0.265	0.000	0.000	0.000	0.000
29	D	33	ASP	-1	-0.897	-0.919	39.714	-7.607	-7.607	0.000	0.000	0.000	0.000
30	D	34	CYS	0	-0.032	0.020	32.624	0.245	0.245	0.000	0.000	0.000	0.000
31	D	35	SER	0	-0.032	-0.021	38.351	-0.060	-0.060	0.000	0.000	0.000	0.000
32	D	36	VAL	0	-0.023	-0.015	33.737	-0.129	-0.129	0.000	0.000	0.000	0.000
33	D	37	HIS	1	0.830	0.922	37.089	7.815	7.815	0.000	0.000	0.000	0.000
34	D	38	ARG	1	0.958	0.981	35.016	8.476	8.476	0.000	0.000	0.000	0.000
35	D	39	PRO	0	-0.071	-0.015	37.603	0.182	0.182	0.000	0.000	0.000	0.000
36	D	40	ASP	-1	-0.824	-0.921	39.743	-7.857	-7.857	0.000	0.000	0.000	0.000
37	D	41	VAL	0	-0.075	-0.031	41.857	0.052	0.052	0.000	0.000	0.000	0.000
38	D	42	GLY	0	0.048	0.016	40.067	0.059	0.059	0.000	0.000	0.000	0.000
39	D	43	GLY	0	0.025	0.023	35.841	-0.052	-0.052	0.000	0.000	0.000	0.000
40	D	44	GLY	0	0.065	0.035	33.572	-0.096	-0.096	0.000	0.000	0.000	0.000
41	D	45	LEU	0	-0.060	-0.029	31.090	0.073	0.073	0.000	0.000	0.000	0.000
42	D	46	ILE	0	-0.003	-0.007	35.575	0.060	0.060	0.000	0.000	0.000	0.000
43	D	47	THR	0	-0.061	-0.037	35.064	-0.031	-0.031	0.000	0.000	0.000	0.000
44	D	48	GLU	-1	-0.827	-0.922	37.856	-7.545	-7.545	0.000	0.000	0.000	0.000
45	D	49	GLY	0	0.040	0.013	39.627	-0.059	-0.059	0.000	0.000	0.000	0.000
46	D	50	ASN	0	0.003	-0.003	37.437	0.043	0.043	0.000	0.000	0.000	0.000
47	D	51	GLY	0	-0.021	-0.014	41.071	0.008	0.008	0.000	0.000	0.000	0.000
48	D	52	TYR	0	0.013	0.010	39.334	0.161	0.161	0.000	0.000	0.000	0.000
49	D	53	ARG	1	0.924	0.980	40.672	7.088	7.088	0.000	0.000	0.000	0.000
50	D	54	VAL	0	-0.022	-0.018	35.209	0.019	0.019	0.000	0.000	0.000	0.000
51	D	55	VAL	0	-0.012	-0.001	37.645	-0.048	-0.048	0.000	0.000	0.000	0.000
52	D	56	VAL	0	-0.014	-0.002	31.111	-0.077	-0.077	0.000	0.000	0.000	0.000
53	D	57	HIS	0	-0.040	-0.037	34.262	0.210	0.210	0.000	0.000	0.000	0.000
54	D	58	ASP	-1	-0.830	-0.934	30.410	-10.407	-10.407	0.000	0.000	0.000	0.000
55	D	59	GLN	0	-0.045	-0.020	31.421	0.228	0.228	0.000	0.000	0.000	0.000
56	D	60	CYS	0	-0.053	0.002	25.926	-0.230	-0.230	0.000	0.000	0.000	0.000
57	D	61	GLU	-1	-0.916	-0.950	33.144	-8.153	-8.153	0.000	0.000	0.000	0.000
58	D	62	GLU	-1	-0.933	-0.970	33.355	-8.671	-8.671	0.000	0.000	0.000	0.000
59	D	63	PRO	0	-0.058	-0.036	33.565	-0.236	-0.236	0.000	0.000	0.000	0.000
60	D	64	ASN	0	0.026	0.014	28.922	-0.182	-0.182	0.000	0.000	0.000	0.000
61	D	65	PRO	0	-0.051	-0.028	26.472	0.205	0.205	0.000	0.000	0.000	0.000
62	D	66	PHE	0	0.021	0.013	27.565	-0.331	-0.331	0.000	0.000	0.000	0.000
63	D	67	ILE	0	0.046	0.026	22.105	-0.265	-0.265	0.000	0.000	0.000	0.000
64	D	68	ILE	0	-0.054	-0.007	24.603	-0.484	-0.484	0.000	0.000	0.000	0.000
65	D	69	ALA	0	0.023	0.009	25.501	0.292	0.292	0.000	0.000	0.000	0.000
66	D	70	THR	0	-0.064	-0.043	26.513	0.272	0.272	0.000	0.000	0.000	0.000
67	D	71	THR	0	0.044	0.023	28.057	-0.183	-0.183	0.000	0.000	0.000	0.000
68	D	72	LYS	1	0.914	0.969	25.897	11.406	11.406	0.000	0.000	0.000	0.000
69	D	73	GLN	0	0.089	0.037	31.141	0.079	0.079	0.000	0.000	0.000	0.000
70	D	74	THR	0	0.016	0.006	32.430	0.143	0.143	0.000	0.000	0.000	0.000
71	D	75	HIS	0	-0.052	-0.035	35.044	-0.004	-0.004	0.000	0.000	0.000	0.000
72	D	76	PHE	0	-0.027	0.014	32.988	-0.021	-0.021	0.000	0.000	0.000	0.000
73	D	77	GLY	0	-0.005	0.000	38.589	0.040	0.040	0.000	0.000	0.000	0.000
74	D	78	VAL	0	0.023	0.002	41.972	0.037	0.037	0.000	0.000	0.000	0.000
75	D	79	THR	0	0.052	0.025	41.078	0.113	0.113	0.000	0.000	0.000	0.000
76	D	80	HIS	0	-0.018	0.007	36.804	-0.155	-0.155	0.000	0.000	0.000	0.000
77	D	81	SER	0	0.013	0.001	37.274	0.094	0.094	0.000	0.000	0.000	0.000
78	D	82	TYR	0	0.004	0.005	26.691	-0.112	-0.112	0.000	0.000	0.000	0.000
79	D	83	ILE	0	0.008	0.000	31.426	0.137	0.137	0.000	0.000	0.000	0.000
80	D	84	GLU	-1	-0.898	-0.968	24.921	-11.968	-11.968	0.000	0.000	0.000	0.000
81	D	85	PHE	0	0.019	0.007	27.232	0.162	0.162	0.000	0.000	0.000	0.000
82	D	86	SER	0	-0.016	-0.022	23.418	-0.533	-0.533	0.000	0.000	0.000	0.000
83	D	87	ASN	0	0.006	-0.016	21.927	0.141	0.141	0.000	0.000	0.000	0.000
84	D	88	SER	0	-0.035	-0.015	19.595	-0.644	-0.644	0.000	0.000	0.000	0.000
85	D	89	ASN	0	0.039	0.001	17.136	-1.844	-1.844	0.000	0.000	0.000	0.000
86	D	90	THR	0	-0.013	0.009	17.983	0.518	0.518	0.000	0.000	0.000	0.000
87	D	91	GLY	0	0.026	0.028	16.445	0.459	0.459	0.000	0.000	0.000	0.000
88	D	92	ALA	0	0.052	0.009	13.580	0.124	0.124	0.000	0.000	0.000	0.000
89	D	93	PRO	0	0.032	0.010	14.428	1.243	1.243	0.000	0.000	0.000	0.000
90	D	94	GLU	-1	-0.962	-0.981	12.947	-22.029	-22.029	0.000	0.000	0.000	0.000
91	D	95	ASN	0	-0.026	-0.012	15.623	1.111	1.111	0.000	0.000	0.000	0.000
92	D	96	ILE	0	-0.052	-0.012	19.318	0.833	0.833	0.000	0.000	0.000	0.000
93	D	97	PRO	0	0.031	0.009	21.912	-0.093	-0.093	0.000	0.000	0.000	0.000
94	D	98	ASP	-1	-0.871	-0.956	24.975	-12.488	-12.488	0.000	0.000	0.000	0.000
95	D	100	SER	0	0.055	0.015	25.997	0.210	0.210	0.000	0.000	0.000	0.000
96	D	101	LYS	1	0.839	0.932	20.754	14.645	14.645	0.000	0.000	0.000	0.000
97	D	102	HIS	0	-0.066	-0.029	25.491	0.082	0.082	0.000	0.000	0.000	0.000
98	D	103	ILE	0	-0.007	-0.003	27.142	0.291	0.291	0.000	0.000	0.000	0.000
99	D	104	LEU	0	-0.024	-0.010	29.868	0.094	0.094	0.000	0.000	0.000	0.000
100	D	105	ILE	0	-0.001	-0.005	30.180	0.107	0.107	0.000	0.000	0.000	0.000
101	D	106	SER	0	-0.032	-0.016	34.446	0.181	0.181	0.000	0.000	0.000	0.000
102	D	107	VAL	0	-0.014	-0.018	36.672	-0.003	-0.003	0.000	0.000	0.000	0.000
103	D	108	TYR	0	0.014	0.005	39.341	0.181	0.181	0.000	0.000	0.000	0.000
104	D	109	CYS	0	-0.015	0.001	42.552	-0.072	-0.072	0.000	0.000	0.000	0.000
105	D	110	ASP	-1	-0.860	-0.945	44.939	-6.857	-6.857	0.000	0.000	0.000	0.000
106	D	111	GLN	0	-0.121	-0.082	46.301	-0.019	-0.019	0.000	0.000	0.000	0.000
107	D	112	GLU	-1	-0.901	-0.937	48.194	-5.949	-5.949	0.000	0.000	0.000	0.000
108	D	113	ALA	0	-0.024	-0.012	49.766	-0.069	-0.069	0.000	0.000	0.000	0.000
109	D	114	SER	0	-0.016	-0.006	48.500	0.060	0.060	0.000	0.000	0.000	0.000
110	D	115	GLY	0	0.016	0.000	49.886	0.123	0.123	0.000	0.000	0.000	0.000
111	D	116	LEU	0	-0.103	-0.049	48.445	0.040	0.040	0.000	0.000	0.000	0.000
112	D	117	ASP	-1	-0.883	-0.924	48.093	-6.563	-6.563	0.000	0.000	0.000	0.000
113	D	118	PHE	0	-0.060	-0.043	42.812	-0.172	-0.172	0.000	0.000	0.000	0.000
114	D	119	HIS	0	0.050	0.031	38.924	0.146	0.146	0.000	0.000	0.000	0.000
115	D	120	THR	0	-0.033	-0.024	37.185	-0.172	-0.172	0.000	0.000	0.000	0.000
116	D	121	LEU	0	-0.001	0.004	34.017	0.068	0.068	0.000	0.000	0.000	0.000
117	D	122	LYS	1	0.956	0.971	30.312	9.736	9.736	0.000	0.000	0.000	0.000
118	D	123	TYR	0	-0.003	0.002	29.243	-0.003	-0.003	0.000	0.000	0.000	0.000
119	D	124	VAL	0	-0.027	-0.010	23.733	-0.245	-0.245	0.000	0.000	0.000	0.000
120	D	125	GLU	-1	-0.845	-0.932	25.633	-11.035	-11.035	0.000	0.000	0.000	0.000
121	D	126	SER	0	-0.033	-0.014	20.407	-0.535	-0.535	0.000	0.000	0.000	0.000
122	D	127	ASN	0	0.022	-0.008	18.785	0.880	0.880	0.000	0.000	0.000	0.000
123	D	128	TYR	0	-0.036	-0.002	12.986	0.118	0.118	0.000	0.000	0.000	0.000
124	D	129	LEU	0	0.016	0.009	19.792	0.306	0.306	0.000	0.000	0.000	0.000
125	D	130	HIS	1	0.879	0.958	23.018	12.150	12.150	0.000	0.000	0.000	0.000
126	D	131	ILE	0	0.022	0.020	25.181	0.194	0.194	0.000	0.000	0.000	0.000
127	D	132	THR	0	-0.018	-0.011	28.586	0.158	0.158	0.000	0.000	0.000	0.000
128	D	133	VAL	0	-0.006	0.000	32.079	0.027	0.027	0.000	0.000	0.000	0.000
129	D	134	LYS	1	0.947	0.989	34.646	7.626	7.626	0.000	0.000	0.000	0.000
130	D	135	TYR	0	0.007	-0.006	37.616	0.026	0.026	0.000	0.000	0.000	0.000
131	D	136	ASP	-1	-0.722	-0.845	40.421	-6.670	-6.670	0.000	0.000	0.000	0.000
132	D	137	THR	0	-0.027	-0.020	42.474	-0.017	-0.017	0.000	0.000	0.000	0.000
133	D	138	SER	0	-0.048	-0.047	44.603	0.090	0.090	0.000	0.000	0.000	0.000
134	D	140	ILE	0	-0.003	-0.010	39.747	-0.106	-0.106	0.000	0.000	0.000	0.000
135	D	141	ASN	0	-0.090	-0.033	42.344	0.093	0.093	0.000	0.000	0.000	0.000
136	D	142	HIS	0	0.018	-0.006	34.288	-0.027	-0.027	0.000	0.000	0.000	0.000
137	D	143	LEU	0	0.046	0.028	33.627	-0.019	-0.019	0.000	0.000	0.000	0.000
138	D	144	GLY	0	-0.018	0.000	32.077	-0.075	-0.075	0.000	0.000	0.000	0.000
139	D	145	VAL	0	-0.007	-0.015	27.185	0.025	0.025	0.000	0.000	0.000	0.000
140	D	146	ASN	0	-0.045	-0.023	23.193	-0.681	-0.681	0.000	0.000	0.000	0.000
141	D	147	TYR	0	0.046	0.009	19.179	0.091	0.091	0.000	0.000	0.000	0.000
142	D	148	SER	0	-0.003	0.007	17.490	-0.568	-0.568	0.000	0.000	0.000	0.000
143	D	149	PHE	0	0.040	-0.005	17.259	0.433	0.433	0.000	0.000	0.000	0.000
144	D	150	MET	0	0.032	0.038	11.817	-0.679	-0.679	0.000	0.000	0.000	0.000
145	D	151	ASN	0	0.060	0.035	8.314	1.202	1.202	0.000	0.000	0.000	0.000
146	D	152	GLU	-1	-0.822	-0.905	10.041	-20.499	-20.499	0.000	0.000	0.000	0.000
147	D	154	GLU	-1	-0.882	-0.951	6.325	-30.731	-30.731	0.000	0.000	0.000	0.000
148	D	155	ARG	1	0.856	0.913	7.886	22.244	22.244	0.000	0.000	0.000	0.000
149	D	156	LYS	1	0.790	0.888	5.181	35.503	35.576	-0.001	-0.006	-0.065	0.000
150	D	157	LEU	0	-0.040	-0.026	3.300	-0.094	0.353	0.019	-0.083	-0.383	0.000
151	D	158	THR	0	-0.052	-0.033	7.838	1.569	1.569	0.000	0.000	0.000	0.000
152	D	159	SER	0	0.004	0.006	11.332	1.336	1.336	0.000	0.000	0.000	0.000
153	D	160	ILE	0	-0.014	-0.008	13.212	1.100	1.100	0.000	0.000	0.000	0.000
154	D	161	TYR	0	-0.046	-0.014	12.781	0.549	0.549	0.000	0.000	0.000	0.000
155	D	162	GLU	-1	-0.939	-0.958	16.977	-13.385	-13.385	0.000	0.000	0.000	0.000
156	D	163	THR	0	0.018	-0.005	18.786	0.265	0.265	0.000	0.000	0.000	0.000
157	D	164	ASP	-1	-0.932	-0.967	21.393	-11.592	-11.592	0.000	0.000	0.000	0.000
158	D	165	THR	0	0.028	0.003	23.550	0.290	0.290	0.000	0.000	0.000	0.000
159	D	166	LEU	0	-0.027	0.002	27.093	0.472	0.472	0.000	0.000	0.000	0.000
160	D	167	THR	0	-0.029	-0.021	29.148	-0.003	-0.003	0.000	0.000	0.000	0.000
161	D	169	GLY	0	0.065	0.020	33.648	0.145	0.145	0.000	0.000	0.000	0.000
162	D	170	ALA	0	-0.036	0.000	32.402	0.197	0.197	0.000	0.000	0.000	0.000
163	D	171	LYS	1	0.908	0.943	31.525	9.126	9.126	0.000	0.000	0.000	0.000
164	D	172	ASP	-1	-0.783	-0.870	28.126	-9.859	-9.859	0.000	0.000	0.000	0.000
165	D	173	ILE	0	0.039	0.013	23.151	0.240	0.240	0.000	0.000	0.000	0.000
166	D	174	GLN	0	0.067	0.032	23.316	0.352	0.352	0.000	0.000	0.000	0.000
167	D	175	THR	0	-0.105	-0.091	27.028	0.228	0.228	0.000	0.000	0.000	0.000
168	D	176	ARG	1	0.886	0.948	25.005	11.315	11.315	0.000	0.000	0.000	0.000
169	D	177	ASP	-1	-0.880	-0.959	25.654	-11.301	-11.301	0.000	0.000	0.000	0.000
170	D	178	LYS	1	0.901	0.968	28.206	9.263	9.263	0.000	0.000	0.000	0.000
171	D	179	TYR	0	-0.075	-0.045	30.369	0.174	0.174	0.000	0.000	0.000	0.000
172	D	180	LEU	0	-0.033	0.012	27.730	0.286	0.286	0.000	0.000	0.000	0.000
173	D	181	LYS	1	0.911	0.955	31.782	8.617	8.617	0.000	0.000	0.000	0.000
174	D	182	THR	0	-0.004	-0.015	30.698	-0.131	-0.131	0.000	0.000	0.000	0.000
175	D	184	THR	0	0.029	0.009	34.636	-0.101	-0.101	0.000	0.000	0.000	0.000
176	D	185	ASN	0	0.015	0.006	37.309	0.197	0.197	0.000	0.000	0.000	0.000
177	D	186	THR	0	0.044	0.015	39.236	0.209	0.209	0.000	0.000	0.000	0.000
178	D	187	LYS	1	0.939	0.963	42.604	6.384	6.384	0.000	0.000	0.000	0.000
179	D	188	PHE	0	0.025	0.009	42.227	-0.020	-0.020	0.000	0.000	0.000	0.000
180	D	189	ASP	-1	-0.888	-0.939	46.083	-6.448	-6.448	0.000	0.000	0.000	0.000
181	D	190	ARG	1	0.890	0.961	44.929	6.848	6.848	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:5:ARG)