FMO DATABASE

FMODB ID: G6Y71

Calculation Name: 4AEZ-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AEZ

Chain ID: B

ChEMBL ID:

UniProt ID: O14417

Base Structure: X-ray

Registration Date: 2023-06-22

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	180
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2064405.80173
FMO2-HF: Nuclear repulsion	1990647.142075
FMO2-HF: Total energy	-73758.659655
FMO2-MP2: Total energy	-73973.303498

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(B:13:LYS)

Summations of interaction energy for fragment #1(B:13:LYS)

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.
2.443	8.753	3.056	-3.52	-5.846	-0.007

Interaction energy analysis for fragmet #1(B:13:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 1.029 / q_NPA : 0.995

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	B	15	SER	0	0.015	0.009	3.615	4.519	6.426	0.015	-0.774	-1.148	0.004
4	B	16	SER	0	0.091	0.038	2.201	-2.547	-0.787	2.656	-1.877	-2.539	-0.007
5	B	17	LYS	1	0.893	0.969	3.562	29.499	29.814	0.003	-0.061	-0.257	0.000
6	B	18	LEU	0	-0.038	-0.018	5.673	3.462	3.462	0.000	0.000	0.000	0.000
7	B	19	VAL	0	0.035	0.013	6.989	2.324	2.324	0.000	0.000	0.000	0.000
8	B	20	SER	0	0.034	0.007	6.705	2.306	2.306	0.000	0.000	0.000	0.000
9	B	21	GLU	-1	-0.861	-0.917	9.177	-19.768	-19.768	0.000	0.000	0.000	0.000
10	B	22	PHE	0	0.016	0.009	11.194	1.421	1.421	0.000	0.000	0.000	0.000
11	B	23	PHE	0	0.059	0.017	10.331	1.034	1.034	0.000	0.000	0.000	0.000
12	B	24	GLU	-1	-0.807	-0.875	13.416	-15.078	-15.078	0.000	0.000	0.000	0.000
13	B	25	TYR	0	-0.003	-0.015	15.332	1.151	1.151	0.000	0.000	0.000	0.000
14	B	26	ALA	0	-0.004	0.018	16.733	0.837	0.837	0.000	0.000	0.000	0.000
15	B	27	VAL	0	0.034	0.012	17.433	0.664	0.664	0.000	0.000	0.000	0.000
16	B	28	ASN	0	-0.011	-0.018	19.020	1.041	1.041	0.000	0.000	0.000	0.000
17	B	29	SER	0	-0.021	-0.020	21.046	0.538	0.538	0.000	0.000	0.000	0.000
18	B	30	ILE	0	0.001	0.004	20.995	0.432	0.432	0.000	0.000	0.000	0.000
19	B	31	LEU	0	-0.007	-0.002	22.966	0.426	0.426	0.000	0.000	0.000	0.000
20	B	32	PHE	0	-0.023	-0.001	25.649	0.397	0.397	0.000	0.000	0.000	0.000
21	B	33	GLN	0	-0.039	-0.042	25.916	0.297	0.297	0.000	0.000	0.000	0.000
22	B	34	ARG	1	0.757	0.847	27.565	9.310	9.310	0.000	0.000	0.000	0.000
23	B	35	GLY	0	0.022	0.023	29.976	0.225	0.225	0.000	0.000	0.000	0.000
24	B	36	ILE	0	-0.069	-0.029	27.624	0.152	0.152	0.000	0.000	0.000	0.000
25	B	37	TYR	0	0.001	-0.001	26.658	-0.017	-0.017	0.000	0.000	0.000	0.000
26	B	38	PRO	0	0.065	0.028	30.857	-0.071	-0.071	0.000	0.000	0.000	0.000
27	B	39	ALA	0	0.011	-0.010	31.649	-0.228	-0.228	0.000	0.000	0.000	0.000
28	B	40	GLU	-1	-0.963	-0.976	31.631	-8.137	-8.137	0.000	0.000	0.000	0.000
29	B	41	ASP	-1	-0.838	-0.904	29.711	-9.002	-9.002	0.000	0.000	0.000	0.000
30	B	42	PHE	0	-0.076	-0.051	24.814	-0.577	-0.577	0.000	0.000	0.000	0.000
31	B	43	LYS	1	0.953	0.989	25.321	11.526	11.526	0.000	0.000	0.000	0.000
32	B	44	VAL	0	0.012	0.001	26.317	-0.345	-0.345	0.000	0.000	0.000	0.000
33	B	45	VAL	0	-0.040	-0.019	21.635	0.009	0.009	0.000	0.000	0.000	0.000
34	B	46	ARG	1	0.881	0.940	23.587	11.528	11.528	0.000	0.000	0.000	0.000
35	B	47	LYS	1	0.867	0.931	14.075	18.139	18.139	0.000	0.000	0.000	0.000
36	B	48	TYR	0	0.093	0.042	13.773	0.696	0.696	0.000	0.000	0.000	0.000
37	B	49	GLY	0	0.001	0.011	19.538	0.400	0.400	0.000	0.000	0.000	0.000
38	B	50	LEU	0	-0.014	-0.012	21.943	0.632	0.632	0.000	0.000	0.000	0.000
39	B	51	ASN	0	-0.008	-0.007	24.055	-0.505	-0.505	0.000	0.000	0.000	0.000
40	B	52	MET	0	0.007	0.025	19.799	0.192	0.192	0.000	0.000	0.000	0.000
41	B	53	LEU	0	0.037	0.019	23.687	0.132	0.132	0.000	0.000	0.000	0.000
42	B	54	VAL	0	-0.040	-0.031	20.865	-0.434	-0.434	0.000	0.000	0.000	0.000
43	B	55	SER	0	0.057	0.033	23.254	0.364	0.364	0.000	0.000	0.000	0.000
44	B	56	VAL	0	-0.072	-0.061	24.424	-0.439	-0.439	0.000	0.000	0.000	0.000
45	B	57	ASP	-1	-0.775	-0.876	26.973	-9.550	-9.550	0.000	0.000	0.000	0.000
46	B	58	GLU	-1	-0.812	-0.896	25.737	-11.444	-11.444	0.000	0.000	0.000	0.000
47	B	59	GLU	-1	-0.912	-0.936	25.320	-9.755	-9.755	0.000	0.000	0.000	0.000
48	B	60	VAL	0	0.020	0.006	23.953	-0.453	-0.453	0.000	0.000	0.000	0.000
49	B	61	LYS	1	0.763	0.861	21.914	10.924	10.924	0.000	0.000	0.000	0.000
50	B	62	THR	0	-0.035	-0.032	20.590	-0.808	-0.808	0.000	0.000	0.000	0.000
51	B	63	TYR	0	-0.016	0.005	20.605	-0.568	-0.568	0.000	0.000	0.000	0.000
52	B	64	ILE	0	0.019	0.001	17.625	-0.576	-0.576	0.000	0.000	0.000	0.000
53	B	65	ARG	1	0.834	0.893	16.512	14.089	14.089	0.000	0.000	0.000	0.000
54	B	66	LYS	1	0.869	0.933	15.695	10.946	10.946	0.000	0.000	0.000	0.000
55	B	67	ILE	0	0.031	0.024	15.800	-0.865	-0.865	0.000	0.000	0.000	0.000
56	B	68	VAL	0	0.024	0.006	11.903	-0.926	-0.926	0.000	0.000	0.000	0.000
57	B	69	SER	0	-0.036	-0.020	11.293	-1.660	-1.660	0.000	0.000	0.000	0.000
58	B	70	GLN	0	0.007	0.002	10.932	-1.561	-1.561	0.000	0.000	0.000	0.000
59	B	71	LEU	0	0.033	0.017	10.986	-0.944	-0.944	0.000	0.000	0.000	0.000
60	B	72	HIS	0	-0.011	-0.004	4.240	-1.503	-1.354	-0.001	-0.011	-0.137	0.000
61	B	73	LYS	1	0.848	0.922	6.346	16.414	16.414	0.000	0.000	0.000	0.000
62	B	74	TRP	0	0.027	0.007	7.911	-1.564	-1.564	0.000	0.000	0.000	0.000
63	B	75	MET	0	-0.017	0.013	5.229	-0.205	-0.205	0.000	0.000	0.000	0.000
64	B	76	PHE	0	-0.140	-0.062	2.890	-6.453	-4.675	0.386	-0.763	-1.401	-0.004
65	B	77	ALA	0	-0.011	-0.005	4.400	-1.999	-1.890	-0.001	-0.012	-0.095	0.000
66	B	78	LYS	1	0.875	0.929	5.716	33.335	33.335	0.000	0.000	0.000	0.000
67	B	79	LYS	1	0.822	0.890	8.299	19.331	19.331	0.000	0.000	0.000	0.000
68	B	80	ILE	0	-0.011	0.003	9.464	1.177	1.177	0.000	0.000	0.000	0.000
69	B	81	GLN	0	-0.007	-0.012	11.759	-0.096	-0.096	0.000	0.000	0.000	0.000
70	B	82	LYS	1	0.828	0.913	14.561	14.069	14.069	0.000	0.000	0.000	0.000
71	B	83	LEU	0	0.000	0.014	14.362	-0.158	-0.158	0.000	0.000	0.000	0.000
72	B	84	ILE	0	-0.044	-0.022	16.468	0.246	0.246	0.000	0.000	0.000	0.000
73	B	85	LEU	0	-0.023	0.002	20.183	-0.110	-0.110	0.000	0.000	0.000	0.000
74	B	86	VAL	0	-0.008	0.004	22.288	0.168	0.168	0.000	0.000	0.000	0.000
75	B	87	ILE	0	0.013	0.003	25.956	-0.068	-0.068	0.000	0.000	0.000	0.000
76	B	88	THR	0	-0.008	-0.028	28.799	0.059	0.059	0.000	0.000	0.000	0.000
77	B	89	SER	0	0.035	-0.007	31.999	-0.049	-0.049	0.000	0.000	0.000	0.000
78	B	90	LYS	1	0.899	0.933	34.098	8.003	8.003	0.000	0.000	0.000	0.000
79	B	91	CYS	0	-0.076	-0.016	36.589	0.099	0.099	0.000	0.000	0.000	0.000
80	B	92	SER	0	0.040	0.012	38.878	0.058	0.058	0.000	0.000	0.000	0.000
81	B	93	GLY	0	-0.014	0.003	36.056	0.041	0.041	0.000	0.000	0.000	0.000
82	B	94	GLU	-1	-0.870	-0.912	35.286	-7.695	-7.695	0.000	0.000	0.000	0.000
83	B	95	ASP	-1	-0.822	-0.877	30.664	-9.066	-9.066	0.000	0.000	0.000	0.000
84	B	96	LEU	0	0.048	0.013	32.217	0.110	0.110	0.000	0.000	0.000	0.000
85	B	97	GLU	-1	-0.736	-0.849	28.168	-9.353	-9.353	0.000	0.000	0.000	0.000
86	B	98	ARG	1	0.794	0.886	23.752	10.577	10.577	0.000	0.000	0.000	0.000
87	B	99	TRP	0	-0.003	-0.017	22.099	-0.283	-0.283	0.000	0.000	0.000	0.000
88	B	100	GLN	0	0.017	0.010	20.183	-0.083	-0.083	0.000	0.000	0.000	0.000
89	B	101	PHE	0	-0.015	-0.022	15.641	-0.104	-0.104	0.000	0.000	0.000	0.000
90	B	102	ASN	0	-0.035	-0.021	16.370	-0.147	-0.147	0.000	0.000	0.000	0.000
91	B	103	VAL	0	-0.017	-0.023	10.082	-0.681	-0.681	0.000	0.000	0.000	0.000
92	B	104	GLU	-1	-0.870	-0.942	13.173	-14.943	-14.943	0.000	0.000	0.000	0.000
93	B	105	MET	0	-0.047	-0.030	9.039	-2.281	-2.281	0.000	0.000	0.000	0.000
94	B	106	VAL	0	-0.031	-0.011	11.761	1.241	1.241	0.000	0.000	0.000	0.000
95	B	107	ASP	-1	-0.948	-0.962	13.710	-17.666	-17.666	0.000	0.000	0.000	0.000
96	B	117	ASN	0	0.037	0.005	9.751	0.073	0.073	0.000	0.000	0.000	0.000
97	B	118	LYS	1	0.825	0.881	10.931	24.498	24.498	0.000	0.000	0.000	0.000
98	B	119	GLU	-1	-0.900	-0.954	12.868	-16.066	-16.066	0.000	0.000	0.000	0.000
99	B	120	ASP	-1	-0.793	-0.880	11.310	-22.407	-22.407	0.000	0.000	0.000	0.000
100	B	121	GLU	-1	-0.861	-0.908	9.805	-27.174	-27.174	0.000	0.000	0.000	0.000
101	B	122	LEU	0	-0.002	-0.003	12.268	1.012	1.012	0.000	0.000	0.000	0.000
102	B	123	ARG	1	0.798	0.873	13.068	21.320	21.320	0.000	0.000	0.000	0.000
103	B	124	VAL	0	0.006	0.005	11.643	0.671	0.671	0.000	0.000	0.000	0.000
104	B	125	GLN	0	-0.026	-0.018	13.690	1.679	1.679	0.000	0.000	0.000	0.000
105	B	126	LYS	1	0.878	0.927	16.726	13.970	13.970	0.000	0.000	0.000	0.000
106	B	127	GLU	-1	-0.799	-0.889	16.534	-17.047	-17.047	0.000	0.000	0.000	0.000
107	B	128	ILE	0	-0.007	0.006	12.726	0.574	0.574	0.000	0.000	0.000	0.000
108	B	129	GLN	0	-0.019	-0.006	17.288	0.965	0.965	0.000	0.000	0.000	0.000
109	B	130	ALA	0	-0.022	-0.014	20.598	0.630	0.630	0.000	0.000	0.000	0.000
110	B	131	LEU	0	-0.017	0.001	17.162	0.524	0.524	0.000	0.000	0.000	0.000
111	B	132	ILE	0	0.032	0.005	18.062	0.432	0.432	0.000	0.000	0.000	0.000
112	B	133	ALA	0	-0.006	-0.002	21.492	0.516	0.516	0.000	0.000	0.000	0.000
113	B	134	GLN	0	0.015	-0.007	24.003	0.148	0.148	0.000	0.000	0.000	0.000
114	B	135	ILE	0	0.018	0.012	20.038	0.303	0.303	0.000	0.000	0.000	0.000
115	B	136	THR	0	-0.002	0.013	24.513	0.335	0.335	0.000	0.000	0.000	0.000
116	B	137	ALA	0	-0.024	-0.007	27.133	0.355	0.355	0.000	0.000	0.000	0.000
117	B	138	THR	0	-0.028	-0.016	26.839	0.359	0.359	0.000	0.000	0.000	0.000
118	B	139	VAL	0	-0.005	-0.002	29.717	0.235	0.235	0.000	0.000	0.000	0.000
119	B	140	THR	0	-0.099	-0.060	32.257	0.283	0.283	0.000	0.000	0.000	0.000
120	B	141	PHE	0	0.002	-0.002	29.430	0.143	0.143	0.000	0.000	0.000	0.000
121	B	142	LEU	0	-0.051	0.000	28.974	0.114	0.114	0.000	0.000	0.000	0.000
122	B	143	PRO	0	0.019	0.029	33.717	0.115	0.115	0.000	0.000	0.000	0.000
123	B	144	GLN	0	-0.004	-0.012	35.050	-0.136	-0.136	0.000	0.000	0.000	0.000
124	B	145	LEU	0	-0.013	-0.004	31.557	0.099	0.099	0.000	0.000	0.000	0.000
125	B	146	GLU	-1	-0.940	-0.968	36.192	-6.867	-6.867	0.000	0.000	0.000	0.000
126	B	147	GLU	-1	-0.823	-0.879	38.048	-6.994	-6.994	0.000	0.000	0.000	0.000
127	B	148	GLN	0	-0.019	-0.007	33.199	-0.047	-0.047	0.000	0.000	0.000	0.000
128	B	149	CYS	0	-0.033	-0.007	32.067	0.078	0.078	0.000	0.000	0.000	0.000
129	B	150	THR	0	-0.014	-0.015	29.808	-0.100	-0.100	0.000	0.000	0.000	0.000
130	B	151	PHE	0	0.025	-0.001	22.225	-0.114	-0.114	0.000	0.000	0.000	0.000
131	B	152	ASN	0	-0.025	0.000	24.859	0.215	0.215	0.000	0.000	0.000	0.000
132	B	153	VAL	0	0.008	-0.002	19.025	-0.123	-0.123	0.000	0.000	0.000	0.000
133	B	154	LEU	0	0.018	0.016	20.540	0.049	0.049	0.000	0.000	0.000	0.000
134	B	155	VAL	0	0.005	-0.006	14.923	-0.478	-0.478	0.000	0.000	0.000	0.000
135	B	156	TYR	0	-0.015	0.011	17.252	0.629	0.629	0.000	0.000	0.000	0.000
136	B	157	ALA	0	0.031	0.001	15.331	-0.815	-0.815	0.000	0.000	0.000	0.000
137	B	158	ASP	-1	-0.783	-0.857	14.008	-16.298	-16.298	0.000	0.000	0.000	0.000
138	B	159	LYS	1	0.937	0.963	16.770	11.528	11.528	0.000	0.000	0.000	0.000
139	B	160	ASP	-1	-0.858	-0.898	15.909	-15.965	-15.965	0.000	0.000	0.000	0.000
140	B	161	SER	0	-0.019	-0.040	14.846	-0.928	-0.928	0.000	0.000	0.000	0.000
141	B	162	GLU	-1	-0.931	-0.951	14.624	-14.262	-14.262	0.000	0.000	0.000	0.000
142	B	163	VAL	0	-0.002	-0.007	15.819	-0.594	-0.594	0.000	0.000	0.000	0.000
143	B	164	PRO	0	-0.029	-0.016	16.488	0.450	0.450	0.000	0.000	0.000	0.000
144	B	165	THR	0	0.049	0.014	19.268	0.148	0.148	0.000	0.000	0.000	0.000
145	B	166	ASP	-1	-0.920	-0.944	20.352	-11.552	-11.552	0.000	0.000	0.000	0.000
146	B	167	TRP	0	-0.049	-0.027	16.350	-0.140	-0.140	0.000	0.000	0.000	0.000
147	B	168	VAL	0	0.020	0.010	21.097	0.110	0.110	0.000	0.000	0.000	0.000
148	B	169	ASP	-1	-0.935	-0.956	23.528	-10.913	-10.913	0.000	0.000	0.000	0.000
149	B	170	SER	0	-0.020	-0.026	24.483	0.342	0.342	0.000	0.000	0.000	0.000
150	B	171	ASP	-1	-0.874	-0.920	25.825	-9.383	-9.383	0.000	0.000	0.000	0.000
151	B	172	PRO	0	-0.015	-0.014	24.964	-0.176	-0.176	0.000	0.000	0.000	0.000
152	B	173	ARG	1	0.863	0.892	25.927	9.134	9.134	0.000	0.000	0.000	0.000
153	B	174	ILE	0	-0.046	-0.021	27.106	-0.098	-0.098	0.000	0.000	0.000	0.000
154	B	175	LEU	0	-0.053	-0.013	29.078	0.241	0.241	0.000	0.000	0.000	0.000
155	B	176	ARG	1	0.888	0.947	31.637	8.153	8.153	0.000	0.000	0.000	0.000
156	B	177	ASP	-1	-0.913	-0.968	35.147	-7.368	-7.368	0.000	0.000	0.000	0.000
157	B	178	ALA	0	-0.042	-0.018	32.258	0.049	0.049	0.000	0.000	0.000	0.000
158	B	179	GLU	-1	-0.905	-0.933	33.722	-7.877	-7.877	0.000	0.000	0.000	0.000
159	B	180	GLN	0	-0.029	-0.039	28.696	-0.341	-0.341	0.000	0.000	0.000	0.000
160	B	181	VAL	0	-0.012	0.007	27.889	0.093	0.093	0.000	0.000	0.000	0.000
161	B	182	GLN	0	-0.039	-0.018	21.676	-0.116	-0.116	0.000	0.000	0.000	0.000
162	B	183	LEU	0	-0.021	-0.010	22.666	0.162	0.162	0.000	0.000	0.000	0.000
163	B	184	ARG	1	0.929	0.964	21.598	11.610	11.610	0.000	0.000	0.000	0.000
164	B	185	SER	0	0.030	0.005	17.325	0.007	0.007	0.000	0.000	0.000	0.000
165	B	186	PHE	0	-0.058	-0.025	11.022	0.116	0.116	0.000	0.000	0.000	0.000
166	B	187	SER	0	0.039	0.016	13.080	-0.118	-0.118	0.000	0.000	0.000	0.000
167	B	188	THR	0	-0.044	-0.042	7.685	-0.369	-0.369	0.000	0.000	0.000	0.000
168	B	189	SER	0	0.000	-0.005	6.656	0.762	0.762	0.000	0.000	0.000	0.000
169	B	190	MET	0	-0.062	-0.026	4.281	-0.444	-0.234	-0.001	-0.018	-0.192	0.000
170	B	191	HIS	0	0.093	0.049	4.524	0.614	0.696	-0.001	-0.004	-0.077	0.000
171	B	192	LYS	1	0.942	0.983	9.645	15.544	15.544	0.000	0.000	0.000	0.000
172	B	193	ILE	0	-0.026	-0.006	10.002	0.302	0.302	0.000	0.000	0.000	0.000
173	B	194	ASP	-1	-0.799	-0.888	14.015	-13.551	-13.551	0.000	0.000	0.000	0.000
174	B	195	CYS	0	-0.033	0.000	17.613	-0.059	-0.059	0.000	0.000	0.000	0.000
175	B	196	GLN	0	0.038	0.031	20.083	0.235	0.235	0.000	0.000	0.000	0.000
176	B	197	VAL	0	0.025	0.012	23.372	-0.192	-0.192	0.000	0.000	0.000	0.000
177	B	198	ALA	0	0.002	0.006	25.964	0.228	0.228	0.000	0.000	0.000	0.000
178	B	199	TYR	0	0.037	-0.001	28.878	-0.159	-0.159	0.000	0.000	0.000	0.000
179	B	200	ARG	1	0.889	0.933	31.843	7.721	7.721	0.000	0.000	0.000	0.000
180	B	201	VAL	0	0.013	0.022	35.465	0.066	0.066	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:13:LYS)