FMO DATABASE

FMODB ID: 5JG8Z

Calculation Name: 4Y4Q-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4Y4Q

Chain ID: B

ChEMBL ID:

UniProt ID: A0A0M3

Base Structure: X-ray

Registration Date: 2023-09-23

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	175
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1898964.658305
FMO2-HF: Nuclear repulsion	1829383.698358
FMO2-HF: Total energy	-69580.959947
FMO2-MP2: Total energy	-69785.65153

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:76:SER)

Summations of interaction energy for fragment #1(B:76:SER)

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.
-23.733	-18.777	13.473	-8.932	-9.495	-0.065

Interaction energy analysis for fragmet #1(B:76:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.043 / q_NPA : -0.022

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	78	PHE	0	-0.022	-0.013	3.870	-0.943	0.696	-0.013	-0.730	-0.896	0.002
4	B	79	SER	0	0.025	-0.001	5.663	-0.585	-0.585	0.000	0.000	0.000	0.000
5	B	80	LYS	1	0.775	0.843	8.918	-0.700	-0.700	0.000	0.000	0.000	0.000
6	B	81	LEU	0	0.012	0.026	6.726	-0.090	-0.090	0.000	0.000	0.000	0.000
7	B	82	GLN	0	-0.001	-0.015	8.614	-0.042	-0.042	0.000	0.000	0.000	0.000
8	B	83	GLU	-1	-0.823	-0.881	11.335	0.488	0.488	0.000	0.000	0.000	0.000
9	B	84	LEU	0	-0.089	-0.037	13.155	-0.041	-0.041	0.000	0.000	0.000	0.000
10	B	85	ASN	0	-0.047	-0.029	12.629	-0.030	-0.030	0.000	0.000	0.000	0.000
11	B	86	PRO	0	0.000	0.001	12.920	0.013	0.013	0.000	0.000	0.000	0.000
12	B	87	GLU	-1	-0.831	-0.909	14.403	0.163	0.163	0.000	0.000	0.000	0.000
13	B	88	VAL	0	-0.040	-0.011	8.364	-0.006	-0.006	0.000	0.000	0.000	0.000
14	B	89	LEU	0	-0.010	0.003	9.961	0.019	0.019	0.000	0.000	0.000	0.000
15	B	90	GLY	0	-0.015	-0.022	6.245	-0.053	-0.053	0.000	0.000	0.000	0.000
16	B	91	TRP	0	-0.044	-0.029	3.688	-1.043	-0.372	0.034	-0.283	-0.422	0.002
17	B	92	ILE	0	-0.005	0.000	5.729	0.151	0.151	0.000	0.000	0.000	0.000
18	B	93	ASN	0	-0.046	-0.036	5.846	-0.255	-0.255	0.000	0.000	0.000	0.000
19	B	94	VAL	0	0.049	0.023	7.690	-0.120	-0.120	0.000	0.000	0.000	0.000
20	B	95	TYR	0	0.007	0.019	6.361	0.179	0.179	0.000	0.000	0.000	0.000
21	B	96	GLY	0	-0.019	-0.011	11.523	0.080	0.080	0.000	0.000	0.000	0.000
22	B	97	THR	0	-0.058	-0.033	13.040	0.076	0.076	0.000	0.000	0.000	0.000
23	B	98	ASN	0	-0.087	-0.070	12.827	-0.043	-0.043	0.000	0.000	0.000	0.000
24	B	99	ILE	0	-0.021	-0.005	11.289	0.034	0.034	0.000	0.000	0.000	0.000
25	B	100	ASP	-1	-0.824	-0.895	6.370	-0.368	-0.368	0.000	0.000	0.000	0.000
26	B	101	TYR	0	0.012	0.010	8.209	-0.086	-0.086	0.000	0.000	0.000	0.000
27	B	102	PRO	0	0.022	0.025	7.982	0.281	0.281	0.000	0.000	0.000	0.000
28	B	103	LEU	0	-0.042	-0.016	7.800	-0.074	-0.074	0.000	0.000	0.000	0.000
29	B	104	VAL	0	0.040	0.011	10.671	-0.008	-0.008	0.000	0.000	0.000	0.000
30	B	105	GLN	0	-0.072	-0.044	13.876	-0.008	-0.008	0.000	0.000	0.000	0.000
31	B	106	ALA	0	0.048	0.049	17.047	0.003	0.003	0.000	0.000	0.000	0.000
32	B	107	LYS	1	0.806	0.884	19.834	-0.075	-0.075	0.000	0.000	0.000	0.000
33	B	108	ASP	-1	-0.903	-0.949	23.673	0.038	0.038	0.000	0.000	0.000	0.000
34	B	109	ASN	0	-0.011	-0.012	24.654	0.004	0.004	0.000	0.000	0.000	0.000
35	B	110	GLU	-1	-0.931	-0.953	22.582	0.034	0.034	0.000	0.000	0.000	0.000
36	B	120	GLU	-1	-0.956	-0.983	18.934	0.088	0.088	0.000	0.000	0.000	0.000
37	B	121	PHE	0	0.020	0.000	12.794	-0.004	-0.004	0.000	0.000	0.000	0.000
38	B	122	ALA	0	-0.007	-0.001	17.060	-0.011	-0.011	0.000	0.000	0.000	0.000
39	B	123	ALA	0	-0.015	0.004	16.536	-0.014	-0.014	0.000	0.000	0.000	0.000
40	B	124	THR	0	-0.052	-0.041	12.017	0.013	0.013	0.000	0.000	0.000	0.000
41	B	125	GLY	0	0.051	0.031	13.837	-0.005	-0.005	0.000	0.000	0.000	0.000
42	B	126	ALA	0	-0.014	-0.024	13.100	0.017	0.017	0.000	0.000	0.000	0.000
43	B	127	ILE	0	-0.033	0.000	12.331	-0.027	-0.027	0.000	0.000	0.000	0.000
44	B	128	PHE	0	0.002	0.000	13.890	0.029	0.029	0.000	0.000	0.000	0.000
45	B	129	LEU	0	-0.001	-0.008	12.528	-0.013	-0.013	0.000	0.000	0.000	0.000
46	B	130	ASP	-1	-0.740	-0.833	16.651	0.020	0.020	0.000	0.000	0.000	0.000
47	B	131	ALA	0	-0.014	-0.005	19.788	0.005	0.005	0.000	0.000	0.000	0.000
48	B	132	ARG	1	0.778	0.864	21.905	-0.011	-0.011	0.000	0.000	0.000	0.000
49	B	133	ASN	0	-0.026	-0.018	17.966	-0.004	-0.004	0.000	0.000	0.000	0.000
50	B	134	ASN	0	-0.007	-0.022	17.411	0.022	0.022	0.000	0.000	0.000	0.000
51	B	135	PRO	0	-0.009	-0.011	14.665	-0.002	-0.002	0.000	0.000	0.000	0.000
52	B	136	LYS	1	0.776	0.874	12.643	-0.034	-0.034	0.000	0.000	0.000	0.000
53	B	137	PHE	0	0.047	0.015	10.641	-0.018	-0.018	0.000	0.000	0.000	0.000
54	B	138	GLU	-1	-0.833	-0.882	14.245	0.005	0.005	0.000	0.000	0.000	0.000
55	B	139	ASP	-1	-0.815	-0.883	17.060	0.006	0.006	0.000	0.000	0.000	0.000
56	B	140	PHE	0	-0.012	0.001	18.382	-0.006	-0.006	0.000	0.000	0.000	0.000
57	B	141	ASN	0	0.019	0.004	19.802	-0.009	-0.009	0.000	0.000	0.000	0.000
58	B	142	THR	0	-0.012	-0.007	15.086	0.014	0.014	0.000	0.000	0.000	0.000
59	B	143	ILE	0	0.005	0.012	17.985	-0.009	-0.009	0.000	0.000	0.000	0.000
60	B	144	ILE	0	-0.030	-0.019	13.012	0.017	0.017	0.000	0.000	0.000	0.000
61	B	145	TYR	0	-0.013	-0.028	17.045	-0.018	-0.018	0.000	0.000	0.000	0.000
62	B	146	GLY	0	0.048	0.019	17.462	0.019	0.019	0.000	0.000	0.000	0.000
63	B	147	HIS	0	-0.016	0.002	18.336	-0.019	-0.019	0.000	0.000	0.000	0.000
64	B	148	HIS	0	-0.004	-0.013	21.433	-0.001	-0.001	0.000	0.000	0.000	0.000
65	B	149	VAL	0	0.001	-0.005	22.427	0.004	0.004	0.000	0.000	0.000	0.000
66	B	150	GLU	-1	-0.884	-0.925	24.796	-0.010	-0.010	0.000	0.000	0.000	0.000
67	B	151	ASN	0	-0.078	-0.057	25.501	-0.005	-0.005	0.000	0.000	0.000	0.000
68	B	152	GLY	0	-0.014	-0.014	22.919	-0.001	-0.001	0.000	0.000	0.000	0.000
69	B	153	VAL	0	0.018	0.012	17.470	-0.007	-0.007	0.000	0.000	0.000	0.000
70	B	154	MET	0	-0.013	-0.001	18.489	-0.004	-0.004	0.000	0.000	0.000	0.000
71	B	155	PHE	0	0.012	0.024	14.934	0.000	0.000	0.000	0.000	0.000	0.000
72	B	156	GLY	0	0.024	0.006	18.352	-0.007	-0.007	0.000	0.000	0.000	0.000
73	B	157	ASP	-1	-0.761	-0.869	16.734	-0.156	-0.156	0.000	0.000	0.000	0.000
74	B	158	VAL	0	0.020	0.010	16.854	-0.011	-0.011	0.000	0.000	0.000	0.000
75	B	159	ALA	0	0.038	0.024	19.106	-0.003	-0.003	0.000	0.000	0.000	0.000
76	B	160	LYS	1	0.814	0.900	19.659	0.128	0.128	0.000	0.000	0.000	0.000
77	B	161	PHE	0	-0.041	-0.018	16.105	-0.005	-0.005	0.000	0.000	0.000	0.000
78	B	162	ALA	0	0.085	0.042	22.124	0.001	0.001	0.000	0.000	0.000	0.000
79	B	163	ASP	-1	-0.875	-0.933	25.122	-0.106	-0.106	0.000	0.000	0.000	0.000
80	B	164	GLN	0	-0.036	-0.016	24.950	0.000	0.000	0.000	0.000	0.000	0.000
81	B	165	GLU	-1	-0.893	-0.949	25.056	-0.134	-0.134	0.000	0.000	0.000	0.000
82	B	166	PHE	0	-0.054	-0.038	18.296	-0.023	-0.023	0.000	0.000	0.000	0.000
83	B	167	PHE	0	0.028	0.011	20.404	-0.021	-0.021	0.000	0.000	0.000	0.000
84	B	168	ASP	-1	-0.872	-0.918	20.690	-0.154	-0.154	0.000	0.000	0.000	0.000
85	B	169	GLN	0	-0.129	-0.064	20.334	-0.027	-0.027	0.000	0.000	0.000	0.000
86	B	170	HIS	1	0.791	0.904	15.688	0.228	0.228	0.000	0.000	0.000	0.000
87	B	171	ARG	1	0.889	0.935	16.405	0.228	0.228	0.000	0.000	0.000	0.000
88	B	172	TYR	0	-0.061	-0.047	12.355	0.013	0.013	0.000	0.000	0.000	0.000
89	B	173	GLY	0	0.044	0.011	9.381	0.030	0.030	0.000	0.000	0.000	0.000
90	B	174	SER	0	-0.076	-0.024	4.126	0.324	0.367	-0.001	-0.008	-0.034	0.000
91	B	175	ILE	0	0.027	0.012	6.009	0.503	0.503	0.000	0.000	0.000	0.000
92	B	176	TYR	0	-0.027	-0.008	2.184	-2.490	-1.868	6.980	-3.973	-3.628	-0.015
93	B	177	TYR	0	0.085	0.041	4.154	0.111	0.171	0.000	-0.065	0.005	0.000
94	B	178	ASN	0	-0.015	-0.018	7.238	-0.074	-0.074	0.000	0.000	0.000	0.000
95	B	179	GLY	0	0.017	0.019	7.104	-0.009	-0.009	0.000	0.000	0.000	0.000
96	B	180	VAL	0	-0.073	-0.027	6.603	0.078	0.078	0.000	0.000	0.000	0.000
97	B	181	GLU	-1	-0.813	-0.902	2.021	-18.929	-17.008	6.473	-3.873	-4.520	-0.054
98	B	182	LYS	1	0.782	0.882	5.512	0.581	0.581	0.000	0.000	0.000	0.000
99	B	183	GLY	0	0.051	0.033	7.367	-0.149	-0.149	0.000	0.000	0.000	0.000
100	B	184	LEU	0	-0.013	-0.008	9.335	0.153	0.153	0.000	0.000	0.000	0.000
101	B	185	GLU	-1	-0.787	-0.875	11.463	-0.296	-0.296	0.000	0.000	0.000	0.000
102	B	186	ILE	0	0.010	0.013	14.661	0.038	0.038	0.000	0.000	0.000	0.000
103	B	187	PHE	0	0.010	-0.010	16.862	-0.010	-0.010	0.000	0.000	0.000	0.000
104	B	188	GLU	-1	-0.826	-0.944	20.230	-0.065	-0.065	0.000	0.000	0.000	0.000
105	B	189	MET	0	-0.039	-0.002	20.734	-0.005	-0.005	0.000	0.000	0.000	0.000
106	B	190	LEU	0	0.040	0.022	23.069	0.002	0.002	0.000	0.000	0.000	0.000
107	B	191	GLU	-1	-0.885	-0.965	25.263	-0.034	-0.034	0.000	0.000	0.000	0.000
108	B	192	VAL	0	0.010	0.015	27.114	0.000	0.000	0.000	0.000	0.000	0.000
109	B	193	ASP	-1	-0.784	-0.888	29.297	-0.012	-0.012	0.000	0.000	0.000	0.000
110	B	194	ALA	0	-0.029	-0.019	28.504	0.000	0.000	0.000	0.000	0.000	0.000
111	B	195	TYR	0	-0.075	-0.035	29.426	0.004	0.004	0.000	0.000	0.000	0.000
112	B	196	ASP	-1	-0.779	-0.879	30.232	-0.024	-0.024	0.000	0.000	0.000	0.000
113	B	197	PHE	0	-0.032	-0.036	29.735	0.000	0.000	0.000	0.000	0.000	0.000
114	B	198	ASN	0	-0.100	-0.043	30.440	0.001	0.001	0.000	0.000	0.000	0.000
115	B	199	ILE	0	0.004	0.014	25.508	-0.003	-0.003	0.000	0.000	0.000	0.000
116	B	200	TYR	0	-0.018	-0.017	23.567	0.000	0.000	0.000	0.000	0.000	0.000
117	B	201	ASP	-1	-0.926	-0.966	26.305	0.000	0.000	0.000	0.000	0.000	0.000
118	B	202	PRO	0	-0.003	0.012	21.887	-0.005	-0.005	0.000	0.000	0.000	0.000
119	B	203	GLY	0	0.017	0.008	22.215	0.002	0.002	0.000	0.000	0.000	0.000
120	B	204	ILE	0	-0.029	0.002	23.288	0.001	0.001	0.000	0.000	0.000	0.000
121	B	205	GLN	0	-0.022	-0.021	25.224	-0.004	-0.004	0.000	0.000	0.000	0.000
122	B	206	GLY	0	-0.030	-0.014	27.599	0.002	0.002	0.000	0.000	0.000	0.000
123	B	207	GLU	-1	-0.879	-0.943	29.150	-0.041	-0.041	0.000	0.000	0.000	0.000
124	B	208	ASP	-1	-0.878	-0.949	30.212	-0.030	-0.030	0.000	0.000	0.000	0.000
125	B	209	ARG	1	0.852	0.926	30.523	0.014	0.014	0.000	0.000	0.000	0.000
126	B	210	GLN	0	-0.014	-0.012	24.901	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	211	GLN	0	-0.018	-0.019	27.652	-0.006	-0.006	0.000	0.000	0.000	0.000
128	B	212	ALA	0	0.016	0.007	29.663	-0.002	-0.002	0.000	0.000	0.000	0.000
129	B	213	TYR	0	-0.044	-0.029	23.853	-0.002	-0.002	0.000	0.000	0.000	0.000
130	B	214	LEU	0	0.006	0.000	24.145	-0.002	-0.002	0.000	0.000	0.000	0.000
131	B	215	ASP	-1	-0.853	-0.926	27.213	-0.054	-0.054	0.000	0.000	0.000	0.000
132	B	216	HIS	0	-0.034	-0.015	29.864	-0.002	-0.002	0.000	0.000	0.000	0.000
133	B	217	LEU	0	0.014	0.021	23.077	0.000	0.000	0.000	0.000	0.000	0.000
134	B	218	LEU	0	0.033	0.023	25.104	-0.003	-0.003	0.000	0.000	0.000	0.000
135	B	219	SER	0	-0.169	-0.082	28.165	-0.002	-0.002	0.000	0.000	0.000	0.000
136	B	220	VAL	0	-0.019	-0.014	28.761	0.001	0.001	0.000	0.000	0.000	0.000
137	B	221	ALA	0	-0.040	-0.002	26.974	0.000	0.000	0.000	0.000	0.000	0.000
138	B	222	MET	0	-0.066	-0.023	27.260	0.001	0.001	0.000	0.000	0.000	0.000
139	B	223	HIS	0	-0.045	-0.021	24.939	-0.003	-0.003	0.000	0.000	0.000	0.000
140	B	224	LYS	1	0.881	0.917	24.217	0.073	0.073	0.000	0.000	0.000	0.000
141	B	225	ARG	1	0.733	0.855	19.595	0.169	0.169	0.000	0.000	0.000	0.000
142	B	226	ASP	-1	-0.929	-0.955	24.122	-0.098	-0.098	0.000	0.000	0.000	0.000
143	B	227	ILE	0	-0.031	-0.020	19.551	-0.012	-0.012	0.000	0.000	0.000	0.000
144	B	228	SER	0	-0.009	-0.005	22.798	0.013	0.013	0.000	0.000	0.000	0.000
145	B	229	LEU	0	-0.022	0.006	20.331	-0.014	-0.014	0.000	0.000	0.000	0.000
146	B	230	SER	0	0.010	-0.006	23.472	0.010	0.010	0.000	0.000	0.000	0.000
147	B	231	PRO	0	0.026	0.000	23.823	-0.004	-0.004	0.000	0.000	0.000	0.000
148	B	232	SER	0	-0.035	-0.011	23.718	0.006	0.006	0.000	0.000	0.000	0.000
149	B	233	ASP	-1	-0.864	-0.889	19.845	-0.132	-0.132	0.000	0.000	0.000	0.000
150	B	234	ARG	1	0.870	0.913	13.217	0.113	0.113	0.000	0.000	0.000	0.000
151	B	235	ILE	0	-0.021	-0.004	17.158	-0.025	-0.025	0.000	0.000	0.000	0.000
152	B	236	ILE	0	-0.008	-0.009	12.293	0.022	0.022	0.000	0.000	0.000	0.000
153	B	237	LEU	0	0.021	0.022	16.440	-0.016	-0.016	0.000	0.000	0.000	0.000
154	B	238	LEU	0	0.001	0.003	13.660	0.019	0.019	0.000	0.000	0.000	0.000
155	B	239	SER	0	0.000	0.003	17.232	-0.014	-0.014	0.000	0.000	0.000	0.000
156	B	240	THR	0	0.004	-0.025	19.774	0.009	0.009	0.000	0.000	0.000	0.000
157	B	241	CYS	0	-0.020	-0.014	21.756	-0.002	-0.002	0.000	0.000	0.000	0.000
158	B	242	PHE	0	-0.012	0.003	25.246	-0.006	-0.006	0.000	0.000	0.000	0.000
159	B	243	LEU	0	0.003	-0.011	26.528	0.003	0.003	0.000	0.000	0.000	0.000
160	B	244	ASP	-1	-0.927	-0.954	29.642	-0.039	-0.039	0.000	0.000	0.000	0.000
161	B	245	VAL	0	-0.026	-0.009	31.734	0.001	0.001	0.000	0.000	0.000	0.000
162	B	246	THR	0	-0.039	-0.025	32.300	0.002	0.002	0.000	0.000	0.000	0.000
163	B	247	ASN	0	-0.044	-0.041	31.399	0.002	0.002	0.000	0.000	0.000	0.000
164	B	248	GLY	0	0.094	0.051	30.381	0.001	0.001	0.000	0.000	0.000	0.000
165	B	249	ARG	1	0.802	0.907	25.151	0.014	0.014	0.000	0.000	0.000	0.000
166	B	250	HIS	0	0.038	0.034	23.104	-0.006	-0.006	0.000	0.000	0.000	0.000
167	B	251	ILE	0	-0.020	-0.016	20.709	0.009	0.009	0.000	0.000	0.000	0.000
168	B	252	VAL	0	0.007	0.015	16.732	-0.009	-0.009	0.000	0.000	0.000	0.000
169	B	253	VAL	0	0.016	0.000	18.273	0.014	0.014	0.000	0.000	0.000	0.000
170	B	254	ALA	0	0.012	0.006	14.233	-0.022	-0.022	0.000	0.000	0.000	0.000
171	B	255	LYS	1	0.830	0.904	16.209	0.184	0.184	0.000	0.000	0.000	0.000
172	B	256	ILE	0	-0.002	-0.002	11.589	-0.043	-0.043	0.000	0.000	0.000	0.000
173	B	257	THR	0	-0.018	-0.009	12.293	0.004	0.004	0.000	0.000	0.000	0.000
174	B	258	ASP	-1	-0.803	-0.889	11.692	-0.376	-0.376	0.000	0.000	0.000	0.000
175	B	259	THR	0	-0.074	-0.041	9.224	-0.143	-0.143	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:76:SER)