FMO DATABASE

FMODB ID: ZV31N

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	OptAll
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	-2048802.170123
FMO2-HF: Nuclear repulsion	1971799.932802
FMO2-HF: Total energy	-77002.23732
FMO2-MP2: Total energy	-77219.024492

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.
-194.989	-200.638	30.103	-14.165	-10.289	-0.149

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 : 0.844 / q_NPA : 0.889

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	-0.845	-0.928	3.756	-39.876	-37.492	-0.015	-1.320	-1.048	0.003
4	D	8	LYS	1	0.810	0.895	5.451	27.188	27.188	0.000	0.000	0.000	0.000
5	D	9	MET	0	0.038	0.011	6.515	0.757	0.757	0.000	0.000	0.000	0.000
6	D	10	GLU	-1	-0.803	-0.877	6.589	-33.156	-33.156	0.000	0.000	0.000	0.000
7	D	11	GLU	-1	-0.791	-0.868	1.701	-142.524	-151.052	30.075	-12.751	-8.796	-0.152
8	D	12	GLU	-1	-0.806	-0.884	6.093	-26.087	-26.087	0.000	0.000	0.000	0.000
9	D	13	THR	0	-0.065	-0.035	9.092	3.810	3.810	0.000	0.000	0.000	0.000
10	D	14	TRP	0	0.009	0.010	9.258	-0.352	-0.352	0.000	0.000	0.000	0.000
11	D	15	LYS	1	0.816	0.907	13.293	21.413	21.413	0.000	0.000	0.000	0.000
12	D	16	LEU	0	0.016	0.012	16.420	-0.249	-0.249	0.000	0.000	0.000	0.000
13	D	17	LYS	1	0.813	0.900	19.411	13.573	13.573	0.000	0.000	0.000	0.000
14	D	18	ILE	0	0.031	0.011	22.003	-0.221	-0.221	0.000	0.000	0.000	0.000
15	D	19	GLY	0	0.006	0.017	24.908	0.372	0.372	0.000	0.000	0.000	0.000
16	D	20	MET	0	-0.014	-0.006	27.043	0.067	0.067	0.000	0.000	0.000	0.000
17	D	21	CYS	0	-0.084	-0.030	30.567	0.394	0.394	0.000	0.000	0.000	0.000
18	D	22	ILE	0	0.049	0.020	33.085	0.008	0.008	0.000	0.000	0.000	0.000
19	D	23	GLN	0	-0.004	0.011	36.810	-0.021	-0.021	0.000	0.000	0.000	0.000
20	D	24	ALA	0	0.031	0.009	39.790	0.047	0.047	0.000	0.000	0.000	0.000
21	D	25	LYS	1	0.836	0.917	43.334	6.671	6.671	0.000	0.000	0.000	0.000
22	D	26	ASP	-1	-0.875	-0.948	46.159	-6.380	-6.380	0.000	0.000	0.000	0.000
23	D	27	PHE	0	-0.018	0.005	44.929	0.111	0.111	0.000	0.000	0.000	0.000
24	D	28	TYR	0	-0.017	-0.015	46.661	-0.089	-0.089	0.000	0.000	0.000	0.000
25	D	29	SER	0	0.025	0.029	41.725	0.119	0.119	0.000	0.000	0.000	0.000
26	D	30	LYS	1	0.895	0.948	44.702	6.590	6.590	0.000	0.000	0.000	0.000
27	D	31	ARG	1	0.927	0.964	39.687	7.426	7.426	0.000	0.000	0.000	0.000
28	D	32	THR	0	-0.085	-0.047	41.127	0.270	0.270	0.000	0.000	0.000	0.000
29	D	33	ASP	-1	-0.895	-0.930	39.499	-7.932	-7.932	0.000	0.000	0.000	0.000
30	D	34	CYS	0	-0.067	-0.001	32.337	0.261	0.261	0.000	0.000	0.000	0.000
31	D	35	SER	0	-0.015	-0.004	38.321	-0.085	-0.085	0.000	0.000	0.000	0.000
32	D	36	VAL	0	-0.026	-0.012	33.194	-0.112	-0.112	0.000	0.000	0.000	0.000
33	D	37	HIS	1	0.792	0.873	36.576	8.207	8.207	0.000	0.000	0.000	0.000
34	D	38	ARG	1	0.920	0.934	33.401	8.605	8.605	0.000	0.000	0.000	0.000
35	D	39	PRO	0	-0.065	-0.013	35.822	0.162	0.162	0.000	0.000	0.000	0.000
36	D	40	ASP	-1	-0.793	-0.892	38.214	-8.222	-8.222	0.000	0.000	0.000	0.000
37	D	41	VAL	0	-0.054	-0.018	40.135	0.059	0.059	0.000	0.000	0.000	0.000
38	D	42	GLY	0	0.038	0.016	38.307	0.091	0.091	0.000	0.000	0.000	0.000
39	D	43	GLY	0	0.038	0.028	33.979	-0.074	-0.074	0.000	0.000	0.000	0.000
40	D	44	GLY	0	0.043	0.035	32.014	-0.115	-0.115	0.000	0.000	0.000	0.000
41	D	45	LEU	0	-0.067	-0.034	30.382	0.093	0.093	0.000	0.000	0.000	0.000
42	D	46	ILE	0	0.004	-0.001	34.284	0.107	0.107	0.000	0.000	0.000	0.000
43	D	47	THR	0	-0.049	-0.034	34.497	-0.079	-0.079	0.000	0.000	0.000	0.000
44	D	48	GLU	-1	-0.739	-0.852	37.270	-7.784	-7.784	0.000	0.000	0.000	0.000
45	D	49	GLY	0	0.016	-0.010	39.451	-0.109	-0.109	0.000	0.000	0.000	0.000
46	D	50	ASN	0	-0.021	-0.030	37.778	0.125	0.125	0.000	0.000	0.000	0.000
47	D	51	GLY	0	0.063	0.041	40.956	0.000	0.000	0.000	0.000	0.000	0.000
48	D	52	TYR	0	-0.032	-0.013	39.967	0.173	0.173	0.000	0.000	0.000	0.000
49	D	53	ARG	1	0.873	0.931	39.995	7.417	7.417	0.000	0.000	0.000	0.000
50	D	54	VAL	0	-0.017	-0.011	34.699	0.035	0.035	0.000	0.000	0.000	0.000
51	D	55	VAL	0	0.003	0.011	36.769	-0.086	-0.086	0.000	0.000	0.000	0.000
52	D	56	VAL	0	-0.013	-0.018	30.205	-0.103	-0.103	0.000	0.000	0.000	0.000
53	D	57	HIS	0	-0.033	-0.031	32.792	0.223	0.223	0.000	0.000	0.000	0.000
54	D	58	ASP	-1	-0.802	-0.891	28.370	-11.209	-11.209	0.000	0.000	0.000	0.000
55	D	59	GLN	0	-0.021	-0.016	29.858	0.299	0.299	0.000	0.000	0.000	0.000
56	D	60	CYS	0	-0.070	-0.019	24.302	-0.091	-0.091	0.000	0.000	0.000	0.000
57	D	61	GLU	-1	-0.923	-0.957	31.380	-8.416	-8.416	0.000	0.000	0.000	0.000
58	D	62	GLU	-1	-0.916	-0.950	31.627	-9.170	-9.170	0.000	0.000	0.000	0.000
59	D	63	PRO	0	-0.024	-0.016	31.713	-0.306	-0.306	0.000	0.000	0.000	0.000
60	D	64	ASN	0	-0.012	-0.013	27.105	-0.562	-0.562	0.000	0.000	0.000	0.000
61	D	65	PRO	0	-0.051	-0.025	24.236	0.242	0.242	0.000	0.000	0.000	0.000
62	D	66	PHE	0	0.018	0.008	25.235	-0.412	-0.412	0.000	0.000	0.000	0.000
63	D	67	ILE	0	0.054	0.032	20.167	-0.243	-0.243	0.000	0.000	0.000	0.000
64	D	68	ILE	0	-0.063	-0.014	23.026	-0.550	-0.550	0.000	0.000	0.000	0.000
65	D	69	ALA	0	0.050	0.022	24.251	0.354	0.354	0.000	0.000	0.000	0.000
66	D	70	THR	0	-0.073	-0.045	26.156	0.202	0.202	0.000	0.000	0.000	0.000
67	D	71	THR	0	0.004	-0.008	27.834	-0.056	-0.056	0.000	0.000	0.000	0.000
68	D	72	LYS	1	0.882	0.948	25.081	12.228	12.228	0.000	0.000	0.000	0.000
69	D	73	GLN	0	0.058	0.029	31.261	0.114	0.114	0.000	0.000	0.000	0.000
70	D	74	THR	0	-0.033	-0.028	32.727	0.063	0.063	0.000	0.000	0.000	0.000
71	D	75	HIS	0	-0.015	-0.007	35.100	-0.106	-0.106	0.000	0.000	0.000	0.000
72	D	76	PHE	0	0.002	0.011	33.257	0.005	0.005	0.000	0.000	0.000	0.000
73	D	77	GLY	0	0.008	0.004	38.745	0.061	0.061	0.000	0.000	0.000	0.000
74	D	78	VAL	0	-0.009	-0.012	42.116	0.047	0.047	0.000	0.000	0.000	0.000
75	D	79	THR	0	0.051	0.026	41.163	0.132	0.132	0.000	0.000	0.000	0.000
76	D	80	HIS	0	0.008	0.032	37.022	-0.125	-0.125	0.000	0.000	0.000	0.000
77	D	81	SER	0	-0.017	-0.025	37.021	0.149	0.149	0.000	0.000	0.000	0.000
78	D	82	TYR	0	-0.027	-0.025	26.565	-0.076	-0.076	0.000	0.000	0.000	0.000
79	D	83	ILE	0	0.016	0.005	31.811	0.145	0.145	0.000	0.000	0.000	0.000
80	D	84	GLU	-1	-0.773	-0.868	25.838	-12.367	-12.367	0.000	0.000	0.000	0.000
81	D	85	PHE	0	0.050	0.027	26.948	0.179	0.179	0.000	0.000	0.000	0.000
82	D	86	SER	0	-0.034	-0.037	23.285	-0.458	-0.458	0.000	0.000	0.000	0.000
83	D	87	ASN	0	0.007	-0.008	20.951	0.259	0.259	0.000	0.000	0.000	0.000
84	D	88	SER	0	-0.004	0.005	19.592	-0.687	-0.687	0.000	0.000	0.000	0.000
85	D	89	ASN	0	0.022	-0.014	15.185	-2.139	-2.139	0.000	0.000	0.000	0.000
86	D	90	THR	0	-0.040	-0.009	16.234	0.719	0.719	0.000	0.000	0.000	0.000
87	D	91	GLY	0	0.008	0.023	14.432	0.535	0.535	0.000	0.000	0.000	0.000
88	D	92	ALA	0	0.037	0.013	11.289	0.392	0.392	0.000	0.000	0.000	0.000
89	D	93	PRO	0	0.041	0.008	12.659	1.394	1.394	0.000	0.000	0.000	0.000
90	D	94	GLU	-1	-0.915	-0.962	11.835	-22.928	-22.928	0.000	0.000	0.000	0.000
91	D	95	ASN	0	-0.082	-0.037	13.828	1.492	1.492	0.000	0.000	0.000	0.000
92	D	96	ILE	0	-0.024	0.007	17.670	0.877	0.877	0.000	0.000	0.000	0.000
93	D	97	PRO	0	0.035	0.008	20.189	-0.010	-0.010	0.000	0.000	0.000	0.000
94	D	98	ASP	-1	-0.835	-0.931	22.777	-13.381	-13.381	0.000	0.000	0.000	0.000
95	D	100	SER	0	0.026	-0.007	24.549	0.234	0.234	0.000	0.000	0.000	0.000
96	D	101	LYS	1	0.805	0.914	19.524	14.936	14.936	0.000	0.000	0.000	0.000
97	D	102	HIS	0	-0.082	-0.045	24.119	0.116	0.116	0.000	0.000	0.000	0.000
98	D	103	ILE	0	-0.005	0.000	25.713	0.405	0.405	0.000	0.000	0.000	0.000
99	D	104	LEU	0	-0.005	-0.005	28.849	0.117	0.117	0.000	0.000	0.000	0.000
100	D	105	ILE	0	-0.002	-0.002	29.530	0.110	0.110	0.000	0.000	0.000	0.000
101	D	106	SER	0	-0.028	-0.022	33.732	0.234	0.234	0.000	0.000	0.000	0.000
102	D	107	VAL	0	-0.019	-0.008	36.358	0.029	0.029	0.000	0.000	0.000	0.000
103	D	108	TYR	0	0.020	0.000	38.898	0.202	0.202	0.000	0.000	0.000	0.000
104	D	109	CYS	0	0.010	0.005	42.272	-0.061	-0.061	0.000	0.000	0.000	0.000
105	D	110	ASP	-1	-0.811	-0.891	44.754	-7.135	-7.135	0.000	0.000	0.000	0.000
106	D	111	GLN	0	-0.093	-0.063	46.613	-0.014	-0.014	0.000	0.000	0.000	0.000
107	D	112	GLU	-1	-0.853	-0.905	48.531	-6.015	-6.015	0.000	0.000	0.000	0.000
108	D	113	ALA	0	-0.028	-0.024	50.075	-0.081	-0.081	0.000	0.000	0.000	0.000
109	D	114	SER	0	-0.055	-0.025	48.414	0.009	0.009	0.000	0.000	0.000	0.000
110	D	115	GLY	0	0.032	0.009	49.845	0.113	0.113	0.000	0.000	0.000	0.000
111	D	116	LEU	0	-0.090	-0.047	47.747	0.042	0.042	0.000	0.000	0.000	0.000
112	D	117	ASP	-1	-0.897	-0.929	47.886	-6.645	-6.645	0.000	0.000	0.000	0.000
113	D	118	PHE	0	-0.045	-0.034	42.619	-0.186	-0.186	0.000	0.000	0.000	0.000
114	D	119	HIS	0	0.067	0.051	38.089	0.163	0.163	0.000	0.000	0.000	0.000
115	D	120	THR	0	-0.017	-0.033	37.069	-0.110	-0.110	0.000	0.000	0.000	0.000
116	D	121	LEU	0	-0.006	0.011	33.359	0.079	0.079	0.000	0.000	0.000	0.000
117	D	122	LYS	1	0.861	0.913	29.256	10.526	10.526	0.000	0.000	0.000	0.000
118	D	123	TYR	0	-0.008	-0.021	29.059	-0.052	-0.052	0.000	0.000	0.000	0.000
119	D	124	VAL	0	-0.018	-0.002	23.521	-0.270	-0.270	0.000	0.000	0.000	0.000
120	D	125	GLU	-1	-0.791	-0.872	25.149	-11.535	-11.535	0.000	0.000	0.000	0.000
121	D	126	SER	0	-0.023	-0.021	20.017	-0.564	-0.564	0.000	0.000	0.000	0.000
122	D	127	ASN	0	0.021	-0.007	17.835	0.941	0.941	0.000	0.000	0.000	0.000
123	D	128	TYR	0	-0.002	0.013	11.933	-0.062	-0.062	0.000	0.000	0.000	0.000
124	D	129	LEU	0	0.007	0.012	18.711	0.306	0.306	0.000	0.000	0.000	0.000
125	D	130	HIS	1	0.870	0.941	22.117	12.792	12.792	0.000	0.000	0.000	0.000
126	D	131	ILE	0	0.006	0.007	24.742	0.096	0.096	0.000	0.000	0.000	0.000
127	D	132	THR	0	-0.035	-0.014	28.169	0.192	0.192	0.000	0.000	0.000	0.000
128	D	133	VAL	0	-0.007	-0.007	31.736	-0.052	-0.052	0.000	0.000	0.000	0.000
129	D	134	LYS	1	0.916	0.986	34.270	7.748	7.748	0.000	0.000	0.000	0.000
130	D	135	TYR	0	-0.001	-0.012	37.572	-0.135	-0.135	0.000	0.000	0.000	0.000
131	D	136	ASP	-1	-0.738	-0.840	40.208	-6.775	-6.775	0.000	0.000	0.000	0.000
132	D	137	THR	0	-0.004	-0.020	42.364	-0.009	-0.009	0.000	0.000	0.000	0.000
133	D	138	SER	0	-0.032	-0.032	44.491	0.112	0.112	0.000	0.000	0.000	0.000
134	D	140	ILE	0	-0.018	-0.010	39.606	-0.096	-0.096	0.000	0.000	0.000	0.000
135	D	141	ASN	0	-0.071	-0.035	42.019	0.161	0.161	0.000	0.000	0.000	0.000
136	D	142	HIS	0	-0.008	-0.019	34.156	-0.064	-0.064	0.000	0.000	0.000	0.000
137	D	143	LEU	0	0.042	0.025	33.527	0.000	0.000	0.000	0.000	0.000	0.000
138	D	144	GLY	0	0.002	0.016	32.083	-0.030	-0.030	0.000	0.000	0.000	0.000
139	D	145	VAL	0	-0.012	-0.015	26.849	0.026	0.026	0.000	0.000	0.000	0.000
140	D	146	ASN	0	-0.047	-0.029	22.860	-0.461	-0.461	0.000	0.000	0.000	0.000
141	D	147	TYR	0	0.019	-0.012	19.662	0.042	0.042	0.000	0.000	0.000	0.000
142	D	148	SER	0	-0.002	0.010	17.193	-0.597	-0.597	0.000	0.000	0.000	0.000
143	D	149	PHE	0	0.040	0.002	15.143	0.457	0.457	0.000	0.000	0.000	0.000
144	D	150	MET	0	-0.001	0.019	11.629	-0.447	-0.447	0.000	0.000	0.000	0.000
145	D	151	ASN	0	0.043	0.035	7.061	-0.865	-0.865	0.000	0.000	0.000	0.000
146	D	152	GLU	-1	-0.747	-0.844	9.852	-21.312	-21.312	0.000	0.000	0.000	0.000
147	D	154	GLU	-1	-0.834	-0.927	6.211	-29.863	-29.863	0.000	0.000	0.000	0.000
148	D	155	ARG	1	0.872	0.916	7.946	23.747	23.747	0.000	0.000	0.000	0.000
149	D	156	LYS	1	0.773	0.868	5.930	36.697	36.697	0.000	0.000	0.000	0.000
150	D	157	LEU	0	-0.022	-0.012	3.047	1.236	1.731	0.043	-0.094	-0.445	0.000
151	D	158	THR	0	-0.047	-0.037	7.690	2.166	2.166	0.000	0.000	0.000	0.000
152	D	159	SER	0	-0.030	-0.023	11.176	2.190	2.190	0.000	0.000	0.000	0.000
153	D	160	ILE	0	-0.036	-0.012	13.089	1.239	1.239	0.000	0.000	0.000	0.000
154	D	161	TYR	0	-0.037	-0.012	12.574	0.641	0.641	0.000	0.000	0.000	0.000
155	D	162	GLU	-1	-0.941	-0.968	16.852	-13.275	-13.275	0.000	0.000	0.000	0.000
156	D	163	THR	0	0.001	-0.009	18.395	0.410	0.410	0.000	0.000	0.000	0.000
157	D	164	ASP	-1	-0.848	-0.893	21.077	-11.790	-11.790	0.000	0.000	0.000	0.000
158	D	165	THR	0	0.040	0.009	23.391	0.168	0.168	0.000	0.000	0.000	0.000
159	D	166	LEU	0	0.003	0.023	26.877	0.482	0.482	0.000	0.000	0.000	0.000
160	D	167	THR	0	-0.028	-0.020	29.229	-0.002	-0.002	0.000	0.000	0.000	0.000
161	D	169	GLY	0	0.056	0.018	33.699	0.196	0.196	0.000	0.000	0.000	0.000
162	D	170	ALA	0	-0.030	0.008	32.091	0.197	0.197	0.000	0.000	0.000	0.000
163	D	171	LYS	1	0.874	0.916	31.911	9.270	9.270	0.000	0.000	0.000	0.000
164	D	172	ASP	-1	-0.748	-0.846	28.205	-10.027	-10.027	0.000	0.000	0.000	0.000
165	D	173	ILE	0	0.068	0.028	22.980	0.277	0.277	0.000	0.000	0.000	0.000
166	D	174	GLN	0	0.060	0.035	23.060	0.357	0.357	0.000	0.000	0.000	0.000
167	D	175	THR	0	-0.103	-0.085	26.705	0.235	0.235	0.000	0.000	0.000	0.000
168	D	176	ARG	1	0.782	0.861	25.562	11.610	11.610	0.000	0.000	0.000	0.000
169	D	177	ASP	-1	-0.811	-0.910	24.678	-11.876	-11.876	0.000	0.000	0.000	0.000
170	D	178	LYS	1	0.859	0.937	28.074	9.700	9.700	0.000	0.000	0.000	0.000
171	D	179	TYR	0	-0.007	-0.014	30.144	0.235	0.235	0.000	0.000	0.000	0.000
172	D	180	LEU	0	-0.031	0.018	27.682	0.341	0.341	0.000	0.000	0.000	0.000
173	D	181	LYS	1	0.842	0.920	31.688	9.182	9.182	0.000	0.000	0.000	0.000
174	D	182	THR	0	0.022	-0.001	30.160	-0.095	-0.095	0.000	0.000	0.000	0.000
175	D	184	THR	0	0.035	0.008	34.594	-0.108	-0.108	0.000	0.000	0.000	0.000
176	D	185	ASN	0	0.036	0.027	37.090	0.166	0.166	0.000	0.000	0.000	0.000
177	D	186	THR	0	0.014	0.011	38.781	0.215	0.215	0.000	0.000	0.000	0.000
178	D	187	LYS	1	0.965	0.974	42.446	6.568	6.568	0.000	0.000	0.000	0.000
179	D	188	PHE	0	0.049	0.011	41.738	-0.033	-0.033	0.000	0.000	0.000	0.000
180	D	189	ASP	-1	-0.841	-0.895	46.132	-6.609	-6.609	0.000	0.000	0.000	0.000
181	D	190	ARG	1	0.749	0.853	44.330	7.235	7.235	0.000	0.000	0.000	0.000

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