FMO DATABASE

FMODB ID: 4J7QN

Calculation Name: 3VX8-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3VX8

Chain ID: B

ChEMBL ID:

UniProt ID: Q0WWQ1

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	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	179
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2024803.146192
FMO2-HF: Nuclear repulsion	1951417.997461
FMO2-HF: Total energy	-73385.148732
FMO2-MP2: Total energy	-73595.984862

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:23:PRO)

Summations of interaction energy for fragment #1(B:23:PRO)

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.
-18.191	-12.65	12.17	-7.92	-9.792	-0.046

Interaction energy analysis for fragmet #1(B:23:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.016

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	25	MET	0	0.008	0.011	2.864	-3.126	0.692	0.107	-1.892	-2.033	0.004
4	B	26	ALA	0	-0.007	-0.012	2.098	-0.917	-0.742	3.814	-1.411	-2.578	0.001
5	B	27	PHE	0	0.015	0.006	3.694	-0.116	0.311	0.005	-0.032	-0.401	0.000
6	B	28	LYS	1	0.887	0.928	5.638	1.181	1.181	0.000	0.000	0.000	0.000
7	B	29	GLU	-1	-0.902	-0.938	6.904	0.285	0.285	0.000	0.000	0.000	0.000
8	B	30	LYS	1	0.870	0.918	4.976	-0.340	-0.340	0.000	0.000	0.000	0.000
9	B	31	GLY	0	0.023	0.041	7.996	0.084	0.084	0.000	0.000	0.000	0.000
10	B	32	VAL	0	-0.072	-0.028	3.985	-0.032	0.104	0.000	-0.020	-0.116	0.000
11	B	33	LEU	0	0.003	0.007	5.032	-0.734	-0.734	0.000	0.000	0.000	0.000
12	B	34	SER	0	-0.002	-0.007	2.571	1.231	1.954	0.267	-0.265	-0.726	0.001
13	B	35	VAL	0	0.036	0.001	4.662	-0.075	-0.051	-0.001	-0.009	-0.013	0.000
14	B	36	SER	0	0.016	0.011	5.913	-0.004	-0.004	0.000	0.000	0.000	0.000
15	B	37	GLU	-1	-0.725	-0.842	1.996	-17.249	-17.196	7.979	-4.248	-3.784	-0.052
16	B	38	PHE	0	-0.032	-0.015	6.235	0.012	0.012	0.000	0.000	0.000	0.000
17	B	39	VAL	0	0.006	-0.003	9.192	0.070	0.070	0.000	0.000	0.000	0.000
18	B	40	LEU	0	0.025	0.020	8.614	0.031	0.031	0.000	0.000	0.000	0.000
19	B	41	ALA	0	-0.001	-0.008	9.439	0.069	0.069	0.000	0.000	0.000	0.000
20	B	42	GLY	0	-0.008	-0.020	11.163	0.086	0.086	0.000	0.000	0.000	0.000
21	B	43	ASP	-1	-0.790	-0.866	13.702	-0.155	-0.155	0.000	0.000	0.000	0.000
22	B	44	ASN	0	-0.032	-0.024	13.484	0.126	0.126	0.000	0.000	0.000	0.000
23	B	45	LEU	0	-0.024	-0.013	15.445	0.027	0.027	0.000	0.000	0.000	0.000
24	B	46	VAL	0	0.008	0.010	17.314	0.032	0.032	0.000	0.000	0.000	0.000
25	B	47	SER	0	-0.050	-0.010	18.602	0.019	0.019	0.000	0.000	0.000	0.000
26	B	48	LYS	1	0.853	0.921	18.230	0.308	0.308	0.000	0.000	0.000	0.000
27	B	49	CYS	0	-0.029	0.003	20.926	0.010	0.010	0.000	0.000	0.000	0.000
28	B	50	PRO	0	0.045	0.020	22.671	-0.004	-0.004	0.000	0.000	0.000	0.000
29	B	51	THR	0	-0.007	-0.020	24.561	0.011	0.011	0.000	0.000	0.000	0.000
30	B	52	TRP	0	-0.079	-0.036	20.721	0.002	0.002	0.000	0.000	0.000	0.000
31	B	53	SER	0	0.000	0.004	22.596	0.009	0.009	0.000	0.000	0.000	0.000
32	B	54	TRP	0	-0.022	-0.029	13.985	-0.013	-0.013	0.000	0.000	0.000	0.000
33	B	55	GLU	-1	-0.848	-0.904	20.793	-0.087	-0.087	0.000	0.000	0.000	0.000
34	B	56	SER	0	0.023	-0.005	21.268	-0.004	-0.004	0.000	0.000	0.000	0.000
35	B	57	GLY	0	-0.046	-0.025	23.033	0.002	0.002	0.000	0.000	0.000	0.000
36	B	58	ASP	-1	-0.866	-0.930	25.120	-0.042	-0.042	0.000	0.000	0.000	0.000
37	B	59	ALA	0	0.009	-0.009	25.289	0.001	0.001	0.000	0.000	0.000	0.000
38	B	60	SER	0	-0.013	-0.015	25.639	0.004	0.004	0.000	0.000	0.000	0.000
39	B	61	LYS	1	0.825	0.923	23.707	0.061	0.061	0.000	0.000	0.000	0.000
40	B	62	ARG	1	0.922	0.987	19.543	-0.013	-0.013	0.000	0.000	0.000	0.000
41	B	63	LYS	1	0.908	0.954	15.859	0.089	0.089	0.000	0.000	0.000	0.000
42	B	64	PRO	0	-0.010	-0.013	17.355	-0.005	-0.005	0.000	0.000	0.000	0.000
43	B	65	TYR	0	-0.006	-0.009	12.135	0.028	0.028	0.000	0.000	0.000	0.000
44	B	66	LEU	0	-0.011	-0.001	11.949	0.000	0.000	0.000	0.000	0.000	0.000
45	B	67	PRO	0	0.076	0.040	14.019	0.020	0.020	0.000	0.000	0.000	0.000
46	B	68	SER	0	-0.008	0.003	17.247	-0.017	-0.017	0.000	0.000	0.000	0.000
47	B	69	ASP	-1	-0.898	-0.944	20.300	-0.063	-0.063	0.000	0.000	0.000	0.000
48	B	70	LYS	1	0.823	0.896	16.489	0.131	0.131	0.000	0.000	0.000	0.000
49	B	71	GLN	0	-0.039	-0.017	16.689	-0.013	-0.013	0.000	0.000	0.000	0.000
50	B	72	PHE	0	-0.045	-0.042	17.140	-0.021	-0.021	0.000	0.000	0.000	0.000
51	B	73	LEU	0	0.024	0.034	15.282	0.009	0.009	0.000	0.000	0.000	0.000
52	B	74	ILE	0	-0.030	-0.024	19.511	-0.002	-0.002	0.000	0.000	0.000	0.000
53	B	75	THR	0	0.003	0.000	23.016	0.002	0.002	0.000	0.000	0.000	0.000
54	B	76	ARG	1	0.896	0.919	25.460	0.106	0.106	0.000	0.000	0.000	0.000
55	B	77	ASN	0	-0.033	-0.019	29.194	0.002	0.002	0.000	0.000	0.000	0.000
56	B	78	VAL	0	0.047	0.037	27.311	0.002	0.002	0.000	0.000	0.000	0.000
57	B	79	PRO	0	0.009	0.016	30.758	0.004	0.004	0.000	0.000	0.000	0.000
58	B	80	CYS	0	-0.028	0.003	32.363	-0.006	-0.006	0.000	0.000	0.000	0.000
59	B	81	LEU	0	0.021	0.007	34.251	0.008	0.008	0.000	0.000	0.000	0.000
60	B	82	ARG	1	0.942	0.981	35.524	0.106	0.106	0.000	0.000	0.000	0.000
61	B	83	ARG	1	0.868	0.896	35.679	0.084	0.084	0.000	0.000	0.000	0.000
62	B	84	ALA	0	0.039	0.025	32.794	-0.001	-0.001	0.000	0.000	0.000	0.000
63	B	85	ALA	0	-0.049	-0.007	34.583	-0.002	-0.002	0.000	0.000	0.000	0.000
64	B	86	SER	0	-0.071	-0.033	36.568	0.006	0.006	0.000	0.000	0.000	0.000
65	B	190	LEU	0	-0.009	-0.015	41.914	-0.001	-0.001	0.000	0.000	0.000	0.000
66	B	191	ARG	1	0.885	0.932	41.825	0.061	0.061	0.000	0.000	0.000	0.000
67	B	192	THR	0	0.003	0.007	39.059	-0.003	-0.003	0.000	0.000	0.000	0.000
68	B	193	ARG	1	0.806	0.889	35.487	0.087	0.087	0.000	0.000	0.000	0.000
69	B	194	THR	0	0.020	0.009	34.005	-0.005	-0.005	0.000	0.000	0.000	0.000
70	B	195	TYR	0	-0.043	-0.069	29.179	0.003	0.003	0.000	0.000	0.000	0.000
71	B	196	ASP	-1	-0.807	-0.872	28.490	-0.105	-0.105	0.000	0.000	0.000	0.000
72	B	197	LEU	0	-0.032	-0.023	23.720	0.002	0.002	0.000	0.000	0.000	0.000
73	B	198	SER	0	0.011	0.005	21.816	-0.005	-0.005	0.000	0.000	0.000	0.000
74	B	199	ILE	0	0.003	-0.004	15.790	-0.012	-0.012	0.000	0.000	0.000	0.000
75	B	200	THR	0	0.037	0.029	17.224	0.012	0.012	0.000	0.000	0.000	0.000
76	B	201	TYR	0	-0.038	-0.047	7.128	0.105	0.105	0.000	0.000	0.000	0.000
77	B	202	ASP	-1	-0.848	-0.933	13.524	-0.096	-0.096	0.000	0.000	0.000	0.000
78	B	203	LYS	1	0.954	0.964	8.999	-0.152	-0.152	0.000	0.000	0.000	0.000
79	B	204	TYR	0	-0.019	0.005	10.866	0.040	0.040	0.000	0.000	0.000	0.000
80	B	205	TYR	0	0.033	0.006	11.737	0.034	0.034	0.000	0.000	0.000	0.000
81	B	206	GLN	0	-0.067	-0.014	6.063	0.021	0.021	0.000	0.000	0.000	0.000
82	B	207	THR	0	0.051	0.025	8.132	-0.227	-0.227	0.000	0.000	0.000	0.000
83	B	208	PRO	0	-0.002	0.002	10.853	0.089	0.089	0.000	0.000	0.000	0.000
84	B	209	ARG	1	0.808	0.903	13.664	0.174	0.174	0.000	0.000	0.000	0.000
85	B	210	VAL	0	0.046	0.032	17.214	0.003	0.003	0.000	0.000	0.000	0.000
86	B	211	TRP	0	-0.042	-0.029	19.687	0.026	0.026	0.000	0.000	0.000	0.000
87	B	212	LEU	0	0.021	0.005	23.593	-0.005	-0.005	0.000	0.000	0.000	0.000
88	B	213	THR	0	-0.032	-0.011	26.895	0.010	0.010	0.000	0.000	0.000	0.000
89	B	214	GLY	0	0.079	0.036	30.252	-0.003	-0.003	0.000	0.000	0.000	0.000
90	B	215	TYR	0	-0.059	-0.044	31.972	0.008	0.008	0.000	0.000	0.000	0.000
91	B	216	ASP	-1	-0.848	-0.947	36.325	-0.063	-0.063	0.000	0.000	0.000	0.000
92	B	217	GLU	-1	-0.843	-0.894	39.572	-0.061	-0.061	0.000	0.000	0.000	0.000
93	B	218	SER	0	-0.069	-0.039	41.809	0.000	0.000	0.000	0.000	0.000	0.000
94	B	219	ARG	1	0.772	0.880	32.688	0.087	0.087	0.000	0.000	0.000	0.000
95	B	220	MET	0	0.049	0.036	39.782	0.002	0.002	0.000	0.000	0.000	0.000
96	B	221	LEU	0	-0.010	-0.002	34.283	-0.003	-0.003	0.000	0.000	0.000	0.000
97	B	222	LEU	0	0.012	0.024	35.518	0.003	0.003	0.000	0.000	0.000	0.000
98	B	223	GLN	0	0.010	-0.001	36.085	-0.001	-0.001	0.000	0.000	0.000	0.000
99	B	224	PRO	0	0.025	0.002	31.998	-0.004	-0.004	0.000	0.000	0.000	0.000
100	B	225	GLU	-1	-0.895	-0.955	32.961	-0.069	-0.069	0.000	0.000	0.000	0.000
101	B	226	LEU	0	0.011	0.002	35.083	-0.001	-0.001	0.000	0.000	0.000	0.000
102	B	227	VAL	0	0.009	0.008	30.062	-0.003	-0.003	0.000	0.000	0.000	0.000
103	B	228	MET	0	-0.039	-0.018	30.056	-0.010	-0.010	0.000	0.000	0.000	0.000
104	B	229	GLU	-1	-0.845	-0.905	32.786	-0.076	-0.076	0.000	0.000	0.000	0.000
105	B	230	ASP	-1	-0.749	-0.845	31.907	-0.099	-0.099	0.000	0.000	0.000	0.000
106	B	231	VAL	0	-0.054	-0.013	27.905	-0.012	-0.012	0.000	0.000	0.000	0.000
107	B	232	SER	0	0.029	0.016	28.725	0.013	0.013	0.000	0.000	0.000	0.000
108	B	233	GLN	0	-0.050	-0.042	29.939	-0.003	-0.003	0.000	0.000	0.000	0.000
109	B	234	ASP	-1	-0.755	-0.865	29.355	-0.123	-0.123	0.000	0.000	0.000	0.000
110	B	235	HIS	0	-0.054	-0.044	28.150	-0.009	-0.009	0.000	0.000	0.000	0.000
111	B	236	ALA	0	-0.002	-0.001	25.366	-0.007	-0.007	0.000	0.000	0.000	0.000
112	B	237	ARG	1	0.907	0.963	24.220	0.095	0.095	0.000	0.000	0.000	0.000
113	B	238	LYS	1	0.795	0.889	21.603	0.162	0.162	0.000	0.000	0.000	0.000
114	B	239	THR	0	0.003	0.008	23.935	0.013	0.013	0.000	0.000	0.000	0.000
115	B	240	VAL	0	-0.006	-0.004	24.249	-0.011	-0.011	0.000	0.000	0.000	0.000
116	B	241	THR	0	-0.024	-0.009	24.739	0.013	0.013	0.000	0.000	0.000	0.000
117	B	242	ILE	0	0.022	0.011	26.869	-0.008	-0.008	0.000	0.000	0.000	0.000
118	B	243	GLU	-1	-0.853	-0.933	23.761	-0.093	-0.093	0.000	0.000	0.000	0.000
119	B	244	ASP	-1	-0.862	-0.909	26.961	-0.059	-0.059	0.000	0.000	0.000	0.000
120	B	245	HIS	0	0.055	0.031	22.475	0.006	0.006	0.000	0.000	0.000	0.000
121	B	246	PRO	0	-0.040	-0.033	19.723	0.013	0.013	0.000	0.000	0.000	0.000
122	B	247	HIS	0	-0.015	-0.021	19.046	-0.007	-0.007	0.000	0.000	0.000	0.000
123	B	248	LEU	0	0.044	0.035	23.582	0.006	0.006	0.000	0.000	0.000	0.000
124	B	249	PRO	0	0.068	0.040	27.045	0.002	0.002	0.000	0.000	0.000	0.000
125	B	250	GLY	0	0.042	0.031	30.257	-0.006	-0.006	0.000	0.000	0.000	0.000
126	B	251	LYS	1	0.831	0.894	29.717	0.055	0.055	0.000	0.000	0.000	0.000
127	B	252	HIS	1	0.841	0.906	26.785	0.092	0.092	0.000	0.000	0.000	0.000
128	B	253	ALA	0	0.076	0.053	27.719	0.001	0.001	0.000	0.000	0.000	0.000
129	B	254	SER	0	-0.038	-0.037	22.290	-0.012	-0.012	0.000	0.000	0.000	0.000
130	B	255	VAL	0	0.044	0.022	21.154	0.011	0.011	0.000	0.000	0.000	0.000
131	B	256	HIS	0	0.061	0.036	19.542	-0.031	-0.031	0.000	0.000	0.000	0.000
132	B	257	PRO	0	0.032	0.002	15.095	-0.010	-0.010	0.000	0.000	0.000	0.000
133	B	258	CYS	0	-0.052	-0.016	15.531	-0.030	-0.030	0.000	0.000	0.000	0.000
134	B	259	ARG	1	0.938	0.954	16.132	0.148	0.148	0.000	0.000	0.000	0.000
135	B	260	HIS	0	0.033	0.026	14.157	-0.012	-0.012	0.000	0.000	0.000	0.000
136	B	261	GLY	0	0.055	0.047	11.231	-0.059	-0.059	0.000	0.000	0.000	0.000
137	B	262	ALA	0	-0.005	-0.019	12.087	-0.036	-0.036	0.000	0.000	0.000	0.000
138	B	263	VAL	0	-0.048	-0.017	14.731	-0.001	-0.001	0.000	0.000	0.000	0.000
139	B	264	MET	0	-0.004	-0.005	11.324	-0.019	-0.019	0.000	0.000	0.000	0.000
140	B	265	LYS	1	0.960	0.992	11.128	0.194	0.194	0.000	0.000	0.000	0.000
141	B	266	LYS	1	0.960	0.989	12.834	0.240	0.240	0.000	0.000	0.000	0.000
142	B	267	ILE	0	-0.015	-0.012	15.426	0.025	0.025	0.000	0.000	0.000	0.000
143	B	268	ILE	0	0.004	0.003	10.510	0.017	0.017	0.000	0.000	0.000	0.000
144	B	269	ASP	-1	-0.873	-0.937	13.824	-0.295	-0.295	0.000	0.000	0.000	0.000
145	B	270	VAL	0	-0.057	-0.038	15.572	0.032	0.032	0.000	0.000	0.000	0.000
146	B	271	LEU	0	-0.082	-0.050	15.450	0.037	0.037	0.000	0.000	0.000	0.000
147	B	272	MET	0	0.045	0.023	12.270	-0.012	-0.012	0.000	0.000	0.000	0.000
148	B	273	SER	0	-0.021	0.007	16.244	0.035	0.035	0.000	0.000	0.000	0.000
149	B	274	ARG	1	0.875	0.939	19.568	0.283	0.283	0.000	0.000	0.000	0.000
150	B	275	GLY	0	0.042	0.035	19.653	0.020	0.020	0.000	0.000	0.000	0.000
151	B	276	VAL	0	-0.073	-0.030	16.384	-0.007	-0.007	0.000	0.000	0.000	0.000
152	B	277	GLU	-1	-0.811	-0.906	13.082	-0.450	-0.450	0.000	0.000	0.000	0.000
153	B	278	PRO	0	-0.067	-0.017	11.871	-0.009	-0.009	0.000	0.000	0.000	0.000
154	B	279	GLU	-1	-0.814	-0.908	8.790	-0.844	-0.844	0.000	0.000	0.000	0.000
155	B	280	VAL	0	0.008	-0.010	3.703	0.402	0.587	-0.001	-0.043	-0.141	0.000
156	B	281	ASP	-1	-0.784	-0.871	7.052	-0.621	-0.621	0.000	0.000	0.000	0.000
157	B	282	LYS	1	0.797	0.870	9.787	0.874	0.874	0.000	0.000	0.000	0.000
158	B	283	TYR	0	-0.035	-0.028	7.758	0.254	0.254	0.000	0.000	0.000	0.000
159	B	284	LEU	0	0.029	0.002	10.834	0.118	0.118	0.000	0.000	0.000	0.000
160	B	285	PHE	0	0.051	0.041	13.836	0.068	0.068	0.000	0.000	0.000	0.000
161	B	286	LEU	0	-0.028	-0.009	12.350	0.074	0.074	0.000	0.000	0.000	0.000
162	B	287	PHE	0	-0.018	-0.039	13.741	0.061	0.061	0.000	0.000	0.000	0.000
163	B	288	LEU	0	0.016	0.010	15.676	0.052	0.052	0.000	0.000	0.000	0.000
164	B	289	LYS	1	0.980	1.011	18.242	0.411	0.411	0.000	0.000	0.000	0.000
165	B	290	PHE	0	-0.056	-0.022	18.093	0.031	0.031	0.000	0.000	0.000	0.000
166	B	291	MET	0	0.017	0.012	19.233	0.032	0.032	0.000	0.000	0.000	0.000
167	B	292	ALA	0	0.045	0.041	21.604	0.026	0.026	0.000	0.000	0.000	0.000
168	B	293	SER	0	-0.079	-0.040	23.437	0.022	0.022	0.000	0.000	0.000	0.000
169	B	294	VAL	0	-0.055	-0.031	22.515	0.017	0.017	0.000	0.000	0.000	0.000
170	B	295	ILE	0	-0.019	-0.013	24.303	0.016	0.016	0.000	0.000	0.000	0.000
171	B	296	PRO	0	0.013	0.015	27.635	-0.003	-0.003	0.000	0.000	0.000	0.000
172	B	297	THR	0	-0.020	-0.014	29.394	-0.002	-0.002	0.000	0.000	0.000	0.000
173	B	298	ILE	0	-0.045	-0.014	27.931	0.007	0.007	0.000	0.000	0.000	0.000
174	B	299	GLU	-1	-0.938	-0.964	28.203	-0.130	-0.130	0.000	0.000	0.000	0.000
175	B	300	TYR	0	-0.019	-0.025	22.175	0.006	0.006	0.000	0.000	0.000	0.000
176	B	301	ASP	-1	-0.819	-0.882	24.370	-0.176	-0.176	0.000	0.000	0.000	0.000
177	B	302	TYR	0	0.006	-0.031	20.193	-0.033	-0.033	0.000	0.000	0.000	0.000
178	B	303	THR	0	0.021	0.018	20.699	0.011	0.011	0.000	0.000	0.000	0.000
179	B	304	MET	0	-0.024	-0.008	16.886	-0.036	-0.036	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:23:PRO)