FMO DATABASE

FMODB ID: 4J21N

Calculation Name: 3DO9-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3DO9

Chain ID: A

ChEMBL ID:

UniProt ID: Q81SV3

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:

Apendix: None

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1988233.867369
FMO2-HF: Nuclear repulsion	1912361.989406
FMO2-HF: Total energy	-75871.877963
FMO2-MP2: Total energy	-76092.203911

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(A:4:PRO)

Summations of interaction energy for fragment #1(A:4: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.
-1.665	-0.172	-0.018	-0.734	-0.741	0.002

Interaction energy analysis for fragmet #1(A:4:PRO)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / q_NPA : -0.033

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	A	6	SER	0	-0.068	-0.054	3.897	1.019	2.435	-0.017	-0.723	-0.676	0.002
4	A	7	VAL	0	0.028	-0.005	6.848	-0.224	-0.224	0.000	0.000	0.000	0.000
5	A	8	ASN	0	-0.005	-0.012	10.530	-0.061	-0.061	0.000	0.000	0.000	0.000
6	A	9	GLU	-1	-0.792	-0.866	6.662	-1.023	-1.023	0.000	0.000	0.000	0.000
7	A	10	LYS	1	0.850	0.909	6.557	-0.856	-0.856	0.000	0.000	0.000	0.000
8	A	11	LYS	1	0.811	0.895	11.128	-0.205	-0.205	0.000	0.000	0.000	0.000
9	A	12	ASP	-1	-0.803	-0.889	14.179	-0.077	-0.077	0.000	0.000	0.000	0.000
10	A	13	PHE	0	0.005	0.021	12.728	-0.019	-0.019	0.000	0.000	0.000	0.000
11	A	14	VAL	0	0.017	0.006	14.673	0.000	0.000	0.000	0.000	0.000	0.000
12	A	15	LYS	1	0.856	0.901	16.965	0.041	0.041	0.000	0.000	0.000	0.000
13	A	16	TRP	0	-0.014	0.006	17.210	-0.007	-0.007	0.000	0.000	0.000	0.000
14	A	17	PHE	0	0.017	0.013	17.942	0.005	0.005	0.000	0.000	0.000	0.000
15	A	18	LEU	0	-0.013	-0.025	19.862	0.002	0.002	0.000	0.000	0.000	0.000
16	A	19	ASN	0	-0.090	-0.045	22.532	0.006	0.006	0.000	0.000	0.000	0.000
17	A	20	ASN	0	-0.087	-0.041	22.286	-0.010	-0.010	0.000	0.000	0.000	0.000
18	A	21	TYR	0	-0.045	-0.029	20.707	-0.003	-0.003	0.000	0.000	0.000	0.000
19	A	22	GLN	0	0.021	0.027	24.802	0.009	0.009	0.000	0.000	0.000	0.000
20	A	23	LEU	0	0.006	-0.002	22.290	-0.003	-0.003	0.000	0.000	0.000	0.000
21	A	24	LYS	1	0.730	0.848	26.325	0.015	0.015	0.000	0.000	0.000	0.000
22	A	25	GLN	0	0.016	0.008	28.076	0.000	0.000	0.000	0.000	0.000	0.000
23	A	26	ARG	1	0.917	0.949	27.689	-0.022	-0.022	0.000	0.000	0.000	0.000
24	A	27	GLU	-1	-0.766	-0.884	28.011	0.030	0.030	0.000	0.000	0.000	0.000
25	A	28	CYS	0	-0.032	-0.003	23.813	0.010	0.010	0.000	0.000	0.000	0.000
26	A	29	VAL	0	0.049	0.026	23.166	0.006	0.006	0.000	0.000	0.000	0.000
27	A	30	TRP	0	-0.016	-0.009	23.916	0.006	0.006	0.000	0.000	0.000	0.000
28	A	31	ILE	0	0.008	0.015	20.740	0.010	0.010	0.000	0.000	0.000	0.000
29	A	32	LEU	0	0.028	0.010	17.897	0.017	0.017	0.000	0.000	0.000	0.000
30	A	33	ASN	0	0.034	0.004	19.722	0.009	0.009	0.000	0.000	0.000	0.000
31	A	34	TYR	0	-0.027	-0.006	21.509	0.007	0.007	0.000	0.000	0.000	0.000
32	A	35	LEU	0	0.023	0.011	16.816	0.014	0.014	0.000	0.000	0.000	0.000
33	A	36	MET	0	-0.010	0.008	17.343	0.021	0.021	0.000	0.000	0.000	0.000
34	A	37	SER	0	-0.060	-0.026	18.514	0.004	0.004	0.000	0.000	0.000	0.000
35	A	38	HIS	0	-0.022	-0.002	19.089	-0.003	-0.003	0.000	0.000	0.000	0.000
36	A	39	ASP	-1	-0.782	-0.883	15.709	0.249	0.249	0.000	0.000	0.000	0.000
37	A	40	GLN	0	0.023	0.007	14.443	0.069	0.069	0.000	0.000	0.000	0.000
38	A	41	LEU	0	-0.036	-0.013	15.957	0.008	0.008	0.000	0.000	0.000	0.000
39	A	42	MET	0	0.007	-0.001	12.487	0.026	0.026	0.000	0.000	0.000	0.000
40	A	43	HIS	0	-0.029	-0.016	9.987	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	44	LYS	1	0.857	0.948	9.987	-0.286	-0.286	0.000	0.000	0.000	0.000
42	A	45	VAL	0	-0.011	0.012	11.642	-0.049	-0.049	0.000	0.000	0.000	0.000
43	A	46	HIS	1	0.779	0.880	7.286	-0.609	-0.609	0.000	0.000	0.000	0.000
44	A	47	PHE	0	0.011	0.009	8.943	-0.046	-0.046	0.000	0.000	0.000	0.000
45	A	48	VAL	0	0.030	0.012	9.542	-0.032	-0.032	0.000	0.000	0.000	0.000
46	A	49	GLU	-1	-0.765	-0.846	11.994	-0.130	-0.130	0.000	0.000	0.000	0.000
47	A	50	HIS	0	0.016	0.000	14.958	0.024	0.024	0.000	0.000	0.000	0.000
48	A	51	ALA	0	0.070	0.024	15.929	0.012	0.012	0.000	0.000	0.000	0.000
49	A	52	LYS	1	0.819	0.920	17.034	0.016	0.016	0.000	0.000	0.000	0.000
50	A	53	TYR	0	-0.022	-0.032	18.226	-0.002	-0.002	0.000	0.000	0.000	0.000
51	A	54	CYS	0	-0.061	0.001	15.440	0.005	0.005	0.000	0.000	0.000	0.000
52	A	55	PRO	0	0.017	0.015	16.674	-0.010	-0.010	0.000	0.000	0.000	0.000
53	A	56	ARG	1	0.739	0.823	17.900	-0.219	-0.219	0.000	0.000	0.000	0.000
54	A	57	GLY	0	0.015	0.029	17.510	0.018	0.018	0.000	0.000	0.000	0.000
55	A	58	LEU	0	-0.044	-0.025	17.949	-0.008	-0.008	0.000	0.000	0.000	0.000
56	A	59	VAL	0	0.019	0.005	18.379	-0.007	-0.007	0.000	0.000	0.000	0.000
57	A	60	MET	0	-0.001	0.006	19.451	0.005	0.005	0.000	0.000	0.000	0.000
58	A	61	SER	0	0.016	-0.002	21.617	-0.012	-0.012	0.000	0.000	0.000	0.000
59	A	62	ALA	0	0.026	0.011	23.821	0.005	0.005	0.000	0.000	0.000	0.000
60	A	63	ASN	0	-0.009	-0.032	25.486	-0.004	-0.004	0.000	0.000	0.000	0.000
61	A	64	CYS	0	-0.025	0.018	26.482	-0.002	-0.002	0.000	0.000	0.000	0.000
62	A	65	VAL	0	0.059	0.038	24.610	-0.003	-0.003	0.000	0.000	0.000	0.000
63	A	66	LYS	1	0.933	0.961	28.087	0.021	0.021	0.000	0.000	0.000	0.000
64	A	67	ASP	-1	-0.836	-0.911	24.896	-0.025	-0.025	0.000	0.000	0.000	0.000
65	A	68	THR	0	0.030	-0.001	27.200	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	69	PRO	0	-0.019	0.001	26.365	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	70	PHE	0	0.028	0.002	23.350	0.001	0.001	0.000	0.000	0.000	0.000
68	A	71	HIS	0	-0.020	0.018	24.044	-0.008	-0.008	0.000	0.000	0.000	0.000
69	A	72	PHE	0	-0.015	-0.002	21.115	0.005	0.005	0.000	0.000	0.000	0.000
70	A	73	PHE	0	0.017	-0.007	21.345	-0.012	-0.012	0.000	0.000	0.000	0.000
71	A	74	LYS	1	0.892	0.930	21.694	-0.100	-0.100	0.000	0.000	0.000	0.000
72	A	75	GLN	0	0.015	-0.003	21.934	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	76	ASN	0	-0.039	-0.006	24.466	0.000	0.000	0.000	0.000	0.000	0.000
74	A	77	VAL	0	-0.012	-0.007	26.985	-0.007	-0.007	0.000	0.000	0.000	0.000
75	A	78	MET	0	0.012	0.030	26.517	0.004	0.004	0.000	0.000	0.000	0.000
76	A	79	THR	0	0.011	-0.001	27.028	-0.007	-0.007	0.000	0.000	0.000	0.000
77	A	80	THR	0	0.041	0.002	27.386	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	81	ASP	-1	-0.831	-0.884	29.498	0.043	0.043	0.000	0.000	0.000	0.000
79	A	82	ALA	0	0.049	0.031	27.348	0.007	0.007	0.000	0.000	0.000	0.000
80	A	83	GLU	-1	-0.920	-0.955	27.879	0.045	0.045	0.000	0.000	0.000	0.000
81	A	84	LYS	1	0.854	0.898	30.021	-0.043	-0.043	0.000	0.000	0.000	0.000
82	A	85	SER	0	0.010	-0.010	25.143	0.007	0.007	0.000	0.000	0.000	0.000
83	A	86	PHE	0	0.003	-0.008	24.937	0.010	0.010	0.000	0.000	0.000	0.000
84	A	87	HIS	0	0.000	0.001	26.471	0.005	0.005	0.000	0.000	0.000	0.000
85	A	88	ASP	-1	-0.795	-0.883	26.467	0.104	0.104	0.000	0.000	0.000	0.000
86	A	89	ILE	0	-0.003	0.007	21.443	0.009	0.009	0.000	0.000	0.000	0.000
87	A	90	ARG	1	0.842	0.934	22.987	-0.073	-0.073	0.000	0.000	0.000	0.000
88	A	91	LEU	0	-0.004	-0.004	25.422	0.008	0.008	0.000	0.000	0.000	0.000
89	A	92	ASN	0	-0.035	-0.025	23.163	0.006	0.006	0.000	0.000	0.000	0.000
90	A	93	ARG	1	0.863	0.923	21.447	-0.150	-0.150	0.000	0.000	0.000	0.000
91	A	94	ASP	-1	-0.895	-0.934	18.910	0.235	0.235	0.000	0.000	0.000	0.000
92	A	95	GLU	-1	-0.790	-0.886	17.809	0.204	0.204	0.000	0.000	0.000	0.000
93	A	96	ASP	-1	-0.777	-0.855	12.477	0.521	0.521	0.000	0.000	0.000	0.000
94	A	97	ILE	0	-0.059	-0.026	13.865	-0.057	-0.057	0.000	0.000	0.000	0.000
95	A	98	TYR	0	-0.002	-0.024	11.275	0.020	0.020	0.000	0.000	0.000	0.000
96	A	99	ILE	0	-0.003	-0.012	13.413	-0.028	-0.028	0.000	0.000	0.000	0.000
97	A	100	GLN	0	0.015	0.010	13.983	-0.008	-0.008	0.000	0.000	0.000	0.000
98	A	101	LEU	0	-0.004	-0.005	15.560	0.012	0.012	0.000	0.000	0.000	0.000
99	A	102	ASN	0	0.037	0.024	18.479	-0.022	-0.022	0.000	0.000	0.000	0.000
100	A	103	PHE	0	0.014	-0.015	17.301	0.011	0.011	0.000	0.000	0.000	0.000
101	A	104	LYS	1	0.927	0.959	21.885	0.038	0.038	0.000	0.000	0.000	0.000
102	A	105	SER	0	0.027	0.022	21.040	0.005	0.005	0.000	0.000	0.000	0.000
103	A	106	SER	0	-0.013	-0.024	18.061	-0.010	-0.010	0.000	0.000	0.000	0.000
104	A	107	PHE	0	0.045	0.016	13.873	-0.017	-0.017	0.000	0.000	0.000	0.000
105	A	108	GLN	0	0.032	0.021	17.589	-0.010	-0.010	0.000	0.000	0.000	0.000
106	A	109	ASN	0	-0.018	0.002	17.159	0.005	0.005	0.000	0.000	0.000	0.000
107	A	110	ALA	0	0.069	0.026	14.117	-0.013	-0.013	0.000	0.000	0.000	0.000
108	A	111	ASN	0	0.015	-0.001	12.173	-0.070	-0.070	0.000	0.000	0.000	0.000
109	A	112	TYR	0	-0.030	-0.015	11.568	-0.025	-0.025	0.000	0.000	0.000	0.000
110	A	113	VAL	0	0.018	-0.007	10.933	-0.008	-0.008	0.000	0.000	0.000	0.000
111	A	114	ALA	0	-0.018	0.002	8.011	-0.037	-0.037	0.000	0.000	0.000	0.000
112	A	115	VAL	0	-0.023	-0.008	6.602	-0.223	-0.223	0.000	0.000	0.000	0.000
113	A	116	LEU	0	-0.038	-0.011	7.646	0.177	0.177	0.000	0.000	0.000	0.000
114	A	117	GLU	-1	-0.756	-0.859	4.307	0.536	0.613	-0.001	-0.011	-0.065	0.000
115	A	118	GLU	-1	-0.805	-0.897	6.448	-0.128	-0.128	0.000	0.000	0.000	0.000
116	A	119	ASN	0	-0.029	-0.027	8.565	0.118	0.118	0.000	0.000	0.000	0.000
117	A	120	PRO	0	-0.024	-0.012	10.489	-0.032	-0.032	0.000	0.000	0.000	0.000
118	A	121	TYR	0	0.023	-0.009	13.054	-0.009	-0.009	0.000	0.000	0.000	0.000
119	A	122	LEU	0	-0.035	-0.012	14.687	-0.013	-0.013	0.000	0.000	0.000	0.000
120	A	123	PRO	0	-0.015	-0.004	17.758	-0.002	-0.002	0.000	0.000	0.000	0.000
121	A	124	LYS	1	0.984	0.953	20.667	0.004	0.004	0.000	0.000	0.000	0.000
122	A	125	HIS	0	-0.044	0.016	20.675	0.005	0.005	0.000	0.000	0.000	0.000
123	A	126	ILE	0	-0.001	-0.004	15.850	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	127	GLU	-1	-0.901	-0.949	18.419	-0.045	-0.045	0.000	0.000	0.000	0.000
125	A	128	VAL	0	0.033	0.029	17.007	-0.003	-0.003	0.000	0.000	0.000	0.000
126	A	129	ASN	0	-0.024	-0.019	15.503	0.000	0.000	0.000	0.000	0.000	0.000
127	A	130	GLU	-1	-0.810	-0.890	14.189	-0.231	-0.231	0.000	0.000	0.000	0.000
128	A	131	LYS	1	0.850	0.894	11.730	0.114	0.114	0.000	0.000	0.000	0.000
129	A	132	ASP	-1	-0.913	-0.959	7.794	-0.614	-0.614	0.000	0.000	0.000	0.000
130	A	133	ARG	1	0.888	0.931	10.498	0.242	0.242	0.000	0.000	0.000	0.000
131	A	134	LEU	0	-0.069	-0.020	12.908	0.009	0.009	0.000	0.000	0.000	0.000
132	A	135	LEU	0	0.025	0.014	9.304	0.034	0.034	0.000	0.000	0.000	0.000
133	A	136	ALA	0	-0.002	-0.015	13.224	0.016	0.016	0.000	0.000	0.000	0.000
134	A	137	GLU	-1	-0.935	-0.956	14.578	-0.132	-0.132	0.000	0.000	0.000	0.000
135	A	138	ARG	1	0.914	0.908	15.848	0.154	0.154	0.000	0.000	0.000	0.000
136	A	139	PHE	0	-0.044	-0.001	15.055	0.003	0.003	0.000	0.000	0.000	0.000
137	A	140	LEU	0	-0.002	0.011	17.178	0.014	0.014	0.000	0.000	0.000	0.000
138	A	141	GLU	-1	-0.842	-0.884	19.853	-0.091	-0.091	0.000	0.000	0.000	0.000
139	A	142	GLU	-1	-0.782	-0.887	20.255	-0.093	-0.093	0.000	0.000	0.000	0.000
140	A	143	SER	0	-0.033	-0.002	19.176	0.010	0.010	0.000	0.000	0.000	0.000
141	A	144	VAL	0	-0.053	-0.024	21.912	0.011	0.011	0.000	0.000	0.000	0.000
142	A	145	PHE	0	0.009	0.002	24.976	0.012	0.012	0.000	0.000	0.000	0.000
143	A	146	SER	0	-0.021	-0.038	23.787	0.008	0.008	0.000	0.000	0.000	0.000
144	A	147	PHE	0	0.006	0.012	25.666	0.009	0.009	0.000	0.000	0.000	0.000
145	A	148	ARG	1	0.946	0.971	27.390	0.102	0.102	0.000	0.000	0.000	0.000
146	A	149	ARG	1	0.882	0.923	28.475	0.080	0.080	0.000	0.000	0.000	0.000
147	A	150	GLU	-1	-0.827	-0.890	28.205	-0.072	-0.072	0.000	0.000	0.000	0.000
148	A	151	ARG	1	0.791	0.903	31.290	0.070	0.070	0.000	0.000	0.000	0.000
149	A	152	LEU	0	0.020	-0.005	33.357	0.004	0.004	0.000	0.000	0.000	0.000
150	A	153	LEU	0	-0.005	-0.002	33.016	0.004	0.004	0.000	0.000	0.000	0.000
151	A	154	LYS	1	0.872	0.932	34.649	0.061	0.061	0.000	0.000	0.000	0.000
152	A	155	GLN	0	-0.019	-0.021	36.864	0.000	0.000	0.000	0.000	0.000	0.000
153	A	156	ILE	0	-0.017	-0.003	38.564	0.003	0.003	0.000	0.000	0.000	0.000
154	A	157	ASP	-1	-0.868	-0.931	39.466	-0.039	-0.039	0.000	0.000	0.000	0.000
155	A	158	GLU	-1	-0.814	-0.897	38.987	-0.053	-0.053	0.000	0.000	0.000	0.000
156	A	159	ALA	0	0.013	0.017	42.689	0.002	0.002	0.000	0.000	0.000	0.000
157	A	160	LEU	0	-0.035	-0.023	43.659	0.002	0.002	0.000	0.000	0.000	0.000
158	A	161	ASP	-1	-0.894	-0.925	45.249	-0.034	-0.034	0.000	0.000	0.000	0.000
159	A	162	LYS	1	0.771	0.864	44.623	0.041	0.041	0.000	0.000	0.000	0.000
160	A	163	GLN	0	-0.031	-0.012	49.354	0.002	0.002	0.000	0.000	0.000	0.000
161	A	164	ASP	-1	-0.812	-0.890	47.746	-0.035	-0.035	0.000	0.000	0.000	0.000
162	A	165	LYS	1	0.894	0.905	48.221	0.025	0.025	0.000	0.000	0.000	0.000
163	A	166	GLU	-1	-0.879	-0.915	49.245	-0.036	-0.036	0.000	0.000	0.000	0.000
164	A	167	ALA	0	0.039	0.005	44.853	-0.001	-0.001	0.000	0.000	0.000	0.000
165	A	168	PHE	0	0.020	0.016	44.309	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	169	HIS	0	-0.010	0.013	44.386	0.000	0.000	0.000	0.000	0.000	0.000
167	A	170	ARG	1	0.887	0.940	44.155	0.040	0.040	0.000	0.000	0.000	0.000
168	A	171	LEU	0	0.031	0.010	39.599	-0.002	-0.002	0.000	0.000	0.000	0.000
169	A	172	THR	0	-0.017	-0.024	39.857	-0.002	-0.002	0.000	0.000	0.000	0.000
170	A	173	ALA	0	-0.066	-0.036	40.952	0.000	0.000	0.000	0.000	0.000	0.000
171	A	174	GLU	-1	-0.931	-0.970	38.226	-0.055	-0.055	0.000	0.000	0.000	0.000
172	A	175	LEU	0	-0.040	-0.023	34.657	-0.003	-0.003	0.000	0.000	0.000	0.000
173	A	176	LYS	1	0.938	0.974	35.536	0.035	0.035	0.000	0.000	0.000	0.000
174	A	177	MET	0	-0.021	0.004	36.082	0.001	0.001	0.000	0.000	0.000	0.000
175	A	178	LEU	0	-0.048	-0.022	31.511	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	179	GLU	-1	-0.890	-0.971	31.339	-0.060	-0.060	0.000	0.000	0.000	0.000
177	A	180	GLY	0	-0.051	-0.015	32.050	0.000	0.000	0.000	0.000	0.000	0.000
178	A	181	HIS	0	-0.044	-0.014	31.172	0.002	0.002	0.000	0.000	0.000	0.000
179	A	182	HIS	1	0.725	0.840	24.675	0.088	0.088	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:4:PRO)