FMO DATABASE

FMODB ID: 4JG8N

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

Total energy (hartree)

FMO2-HF: Electronic energy	-1896460.627378
FMO2-HF: Nuclear repulsion	1826880.252384
FMO2-HF: Total energy	-69580.374994
FMO2-MP2: Total energy	-69785.132174

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.
-21.335	-17.797	16.819	-9.559	-10.798	-0.078

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 : -0.050 / q_NPA : -0.025

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	-0.052	-0.020	3.818	-0.801	1.025	-0.014	-0.881	-0.931	0.002
4	B	79	SER	0	0.078	0.039	6.015	-0.622	-0.622	0.000	0.000	0.000	0.000
5	B	80	LYS	1	0.752	0.848	9.014	-0.851	-0.851	0.000	0.000	0.000	0.000
6	B	81	LEU	0	0.042	0.019	6.965	-0.121	-0.121	0.000	0.000	0.000	0.000
7	B	82	GLN	0	-0.007	-0.011	8.577	-0.033	-0.033	0.000	0.000	0.000	0.000
8	B	83	GLU	-1	-0.849	-0.909	11.246	0.529	0.529	0.000	0.000	0.000	0.000
9	B	84	LEU	0	-0.079	-0.034	13.480	-0.076	-0.076	0.000	0.000	0.000	0.000
10	B	85	ASN	0	-0.053	-0.030	12.528	-0.022	-0.022	0.000	0.000	0.000	0.000
11	B	86	PRO	0	-0.004	0.003	12.975	0.024	0.024	0.000	0.000	0.000	0.000
12	B	87	GLU	-1	-0.842	-0.924	14.719	0.296	0.296	0.000	0.000	0.000	0.000
13	B	88	VAL	0	-0.049	-0.012	8.674	-0.024	-0.024	0.000	0.000	0.000	0.000
14	B	89	LEU	0	-0.012	0.001	10.521	0.029	0.029	0.000	0.000	0.000	0.000
15	B	90	GLY	0	-0.021	-0.029	6.386	-0.071	-0.071	0.000	0.000	0.000	0.000
16	B	91	TRP	0	-0.038	-0.021	3.725	-0.359	-0.122	0.005	-0.053	-0.189	0.000
17	B	92	ILE	0	-0.010	0.004	5.404	-0.181	-0.181	0.000	0.000	0.000	0.000
18	B	93	ASN	0	-0.037	-0.028	5.997	-0.224	-0.224	0.000	0.000	0.000	0.000
19	B	94	VAL	0	0.036	0.026	7.777	-0.284	-0.284	0.000	0.000	0.000	0.000
20	B	95	TYR	0	0.042	0.022	6.419	0.106	0.106	0.000	0.000	0.000	0.000
21	B	96	GLY	0	-0.021	-0.019	11.275	0.039	0.039	0.000	0.000	0.000	0.000
22	B	97	THR	0	-0.066	-0.037	12.941	0.036	0.036	0.000	0.000	0.000	0.000
23	B	98	ASN	0	-0.080	-0.066	12.981	0.017	0.017	0.000	0.000	0.000	0.000
24	B	99	ILE	0	-0.016	-0.005	11.461	0.039	0.039	0.000	0.000	0.000	0.000
25	B	100	ASP	-1	-0.820	-0.885	6.937	1.128	1.128	0.000	0.000	0.000	0.000
26	B	101	TYR	0	0.010	0.002	8.560	-0.149	-0.149	0.000	0.000	0.000	0.000
27	B	102	PRO	0	0.015	0.029	8.407	0.138	0.138	0.000	0.000	0.000	0.000
28	B	103	LEU	0	-0.040	-0.022	7.922	-0.088	-0.088	0.000	0.000	0.000	0.000
29	B	104	VAL	0	0.044	0.012	10.723	0.012	0.012	0.000	0.000	0.000	0.000
30	B	105	GLN	0	-0.067	-0.037	13.890	-0.017	-0.017	0.000	0.000	0.000	0.000
31	B	106	ALA	0	0.018	0.024	16.904	0.010	0.010	0.000	0.000	0.000	0.000
32	B	107	LYS	1	0.895	0.925	20.469	-0.100	-0.100	0.000	0.000	0.000	0.000
33	B	108	ASP	-1	-0.925	-0.972	23.602	0.061	0.061	0.000	0.000	0.000	0.000
34	B	109	ASN	0	-0.036	0.003	24.533	0.000	0.000	0.000	0.000	0.000	0.000
35	B	110	GLU	-1	-0.934	-0.963	22.957	0.073	0.073	0.000	0.000	0.000	0.000
36	B	120	GLU	-1	-0.962	-0.989	19.025	0.193	0.193	0.000	0.000	0.000	0.000
37	B	121	PHE	0	0.031	0.010	13.193	0.015	0.015	0.000	0.000	0.000	0.000
38	B	122	ALA	0	-0.022	-0.008	17.323	-0.004	-0.004	0.000	0.000	0.000	0.000
39	B	123	ALA	0	-0.022	0.001	16.757	-0.017	-0.017	0.000	0.000	0.000	0.000
40	B	124	THR	0	-0.055	-0.051	12.506	0.046	0.046	0.000	0.000	0.000	0.000
41	B	125	GLY	0	0.048	0.035	13.729	0.022	0.022	0.000	0.000	0.000	0.000
42	B	126	ALA	0	0.027	-0.003	13.572	0.044	0.044	0.000	0.000	0.000	0.000
43	B	127	ILE	0	-0.024	0.009	12.465	-0.037	-0.037	0.000	0.000	0.000	0.000
44	B	128	PHE	0	-0.007	-0.010	13.862	0.016	0.016	0.000	0.000	0.000	0.000
45	B	129	LEU	0	-0.006	-0.002	12.421	-0.020	-0.020	0.000	0.000	0.000	0.000
46	B	130	ASP	-1	-0.721	-0.823	16.537	0.035	0.035	0.000	0.000	0.000	0.000
47	B	131	ALA	0	0.001	0.000	19.663	-0.001	-0.001	0.000	0.000	0.000	0.000
48	B	132	ARG	1	0.800	0.869	21.758	-0.016	-0.016	0.000	0.000	0.000	0.000
49	B	133	ASN	0	-0.021	-0.015	17.992	-0.003	-0.003	0.000	0.000	0.000	0.000
50	B	134	ASN	0	-0.035	-0.028	17.203	0.019	0.019	0.000	0.000	0.000	0.000
51	B	135	PRO	0	0.000	-0.006	14.798	-0.013	-0.013	0.000	0.000	0.000	0.000
52	B	136	LYS	1	0.856	0.937	12.738	-0.045	-0.045	0.000	0.000	0.000	0.000
53	B	137	PHE	0	0.032	0.007	10.439	-0.043	-0.043	0.000	0.000	0.000	0.000
54	B	138	GLU	-1	-0.889	-0.938	14.261	-0.052	-0.052	0.000	0.000	0.000	0.000
55	B	139	ASP	-1	-0.821	-0.870	17.263	-0.023	-0.023	0.000	0.000	0.000	0.000
56	B	140	PHE	0	-0.005	0.004	18.370	-0.013	-0.013	0.000	0.000	0.000	0.000
57	B	141	ASN	0	0.018	0.005	19.541	-0.016	-0.016	0.000	0.000	0.000	0.000
58	B	142	THR	0	-0.008	-0.011	15.056	0.016	0.016	0.000	0.000	0.000	0.000
59	B	143	ILE	0	0.002	0.009	17.437	-0.007	-0.007	0.000	0.000	0.000	0.000
60	B	144	ILE	0	-0.029	-0.019	12.742	0.015	0.015	0.000	0.000	0.000	0.000
61	B	145	TYR	0	-0.018	-0.032	16.767	-0.012	-0.012	0.000	0.000	0.000	0.000
62	B	146	GLY	0	0.059	0.026	17.447	0.026	0.026	0.000	0.000	0.000	0.000
63	B	147	HIS	0	-0.012	0.010	18.536	-0.021	-0.021	0.000	0.000	0.000	0.000
64	B	148	HIS	0	0.032	0.007	21.722	0.014	0.014	0.000	0.000	0.000	0.000
65	B	149	VAL	0	-0.015	-0.012	23.066	-0.002	-0.002	0.000	0.000	0.000	0.000
66	B	150	GLU	-1	-0.959	-0.963	24.941	0.038	0.038	0.000	0.000	0.000	0.000
67	B	151	ASN	0	-0.063	-0.041	26.021	-0.007	-0.007	0.000	0.000	0.000	0.000
68	B	152	GLY	0	0.015	-0.021	23.276	-0.004	-0.004	0.000	0.000	0.000	0.000
69	B	153	VAL	0	0.003	0.012	18.360	0.004	0.004	0.000	0.000	0.000	0.000
70	B	154	MET	0	-0.056	-0.023	19.123	0.009	0.009	0.000	0.000	0.000	0.000
71	B	155	PHE	0	0.098	0.067	15.243	-0.002	-0.002	0.000	0.000	0.000	0.000
72	B	156	GLY	0	-0.021	-0.022	18.704	-0.014	-0.014	0.000	0.000	0.000	0.000
73	B	157	ASP	-1	-0.749	-0.862	17.138	-0.021	-0.021	0.000	0.000	0.000	0.000
74	B	158	VAL	0	0.021	0.014	17.565	-0.017	-0.017	0.000	0.000	0.000	0.000
75	B	159	ALA	0	0.048	0.024	19.755	-0.013	-0.013	0.000	0.000	0.000	0.000
76	B	160	LYS	1	0.829	0.909	20.367	0.013	0.013	0.000	0.000	0.000	0.000
77	B	161	PHE	0	-0.046	-0.019	16.154	-0.012	-0.012	0.000	0.000	0.000	0.000
78	B	162	ALA	0	0.069	0.034	22.203	-0.006	-0.006	0.000	0.000	0.000	0.000
79	B	163	ASP	-1	-0.898	-0.935	25.136	-0.071	-0.071	0.000	0.000	0.000	0.000
80	B	164	GLN	0	-0.033	-0.033	25.077	0.000	0.000	0.000	0.000	0.000	0.000
81	B	165	GLU	-1	-0.882	-0.948	25.352	-0.105	-0.105	0.000	0.000	0.000	0.000
82	B	166	PHE	0	-0.056	-0.032	18.561	-0.017	-0.017	0.000	0.000	0.000	0.000
83	B	167	PHE	0	0.005	-0.005	20.619	-0.018	-0.018	0.000	0.000	0.000	0.000
84	B	168	ASP	-1	-0.873	-0.931	20.889	-0.140	-0.140	0.000	0.000	0.000	0.000
85	B	169	GLN	0	-0.110	-0.047	20.406	-0.026	-0.026	0.000	0.000	0.000	0.000
86	B	170	HIS	1	0.772	0.925	15.427	0.129	0.129	0.000	0.000	0.000	0.000
87	B	171	ARG	1	0.866	0.915	16.448	0.265	0.265	0.000	0.000	0.000	0.000
88	B	172	TYR	0	-0.042	-0.032	12.192	0.007	0.007	0.000	0.000	0.000	0.000
89	B	173	GLY	0	0.042	0.012	9.418	0.084	0.084	0.000	0.000	0.000	0.000
90	B	174	SER	0	-0.033	0.004	4.152	0.254	0.299	-0.001	-0.007	-0.036	0.000
91	B	175	ILE	0	0.014	0.010	5.758	0.525	0.525	0.000	0.000	0.000	0.000
92	B	176	TYR	0	-0.002	0.010	1.952	-1.460	-2.108	8.955	-4.075	-4.232	-0.017
93	B	177	TYR	0	0.081	0.029	3.988	0.336	0.435	0.001	-0.088	-0.013	0.000
94	B	178	ASN	0	-0.001	-0.004	7.235	-0.026	-0.026	0.000	0.000	0.000	0.000
95	B	179	GLY	0	0.006	0.011	6.479	-0.004	-0.004	0.000	0.000	0.000	0.000
96	B	180	VAL	0	-0.081	-0.039	6.384	0.094	0.094	0.000	0.000	0.000	0.000
97	B	181	GLU	-1	-0.832	-0.928	2.096	-19.630	-17.655	7.874	-4.447	-5.401	-0.063
98	B	182	LYS	1	0.778	0.883	5.263	0.851	0.855	-0.001	-0.008	0.004	0.000
99	B	183	GLY	0	0.085	0.038	7.418	-0.214	-0.214	0.000	0.000	0.000	0.000
100	B	184	LEU	0	-0.054	-0.018	9.485	0.152	0.152	0.000	0.000	0.000	0.000
101	B	185	GLU	-1	-0.799	-0.889	11.612	-0.325	-0.325	0.000	0.000	0.000	0.000
102	B	186	ILE	0	0.012	0.000	14.651	0.032	0.032	0.000	0.000	0.000	0.000
103	B	187	PHE	0	0.000	-0.023	17.030	-0.011	-0.011	0.000	0.000	0.000	0.000
104	B	188	GLU	-1	-0.806	-0.927	20.536	-0.068	-0.068	0.000	0.000	0.000	0.000
105	B	189	MET	0	-0.054	0.001	21.213	-0.001	-0.001	0.000	0.000	0.000	0.000
106	B	190	LEU	0	0.053	0.029	23.394	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	191	GLU	-1	-0.895	-0.961	25.509	-0.008	-0.008	0.000	0.000	0.000	0.000
108	B	192	VAL	0	0.005	0.009	26.765	-0.002	-0.002	0.000	0.000	0.000	0.000
109	B	193	ASP	-1	-0.758	-0.877	29.524	0.006	0.006	0.000	0.000	0.000	0.000
110	B	194	ALA	0	-0.048	-0.033	28.510	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	195	TYR	0	-0.109	-0.052	29.157	0.003	0.003	0.000	0.000	0.000	0.000
112	B	196	ASP	-1	-0.791	-0.885	29.905	-0.020	-0.020	0.000	0.000	0.000	0.000
113	B	197	PHE	0	-0.021	-0.034	29.427	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	198	ASN	0	-0.101	-0.046	29.914	-0.002	-0.002	0.000	0.000	0.000	0.000
115	B	199	ILE	0	0.025	0.025	25.332	-0.005	-0.005	0.000	0.000	0.000	0.000
116	B	200	TYR	0	-0.037	-0.027	23.239	-0.003	-0.003	0.000	0.000	0.000	0.000
117	B	201	ASP	-1	-0.936	-0.967	25.892	-0.008	-0.008	0.000	0.000	0.000	0.000
118	B	202	PRO	0	-0.038	-0.009	22.078	-0.007	-0.007	0.000	0.000	0.000	0.000
119	B	203	GLY	0	0.011	0.008	22.283	0.003	0.003	0.000	0.000	0.000	0.000
120	B	204	ILE	0	-0.018	0.010	23.192	0.002	0.002	0.000	0.000	0.000	0.000
121	B	205	GLN	0	-0.005	-0.010	25.173	-0.009	-0.009	0.000	0.000	0.000	0.000
122	B	206	GLY	0	-0.025	-0.015	27.486	0.004	0.004	0.000	0.000	0.000	0.000
123	B	207	GLU	-1	-0.879	-0.941	28.792	-0.069	-0.069	0.000	0.000	0.000	0.000
124	B	208	ASP	-1	-0.877	-0.943	29.861	-0.048	-0.048	0.000	0.000	0.000	0.000
125	B	209	ARG	1	0.858	0.924	30.399	0.029	0.029	0.000	0.000	0.000	0.000
126	B	210	GLN	0	-0.015	-0.015	24.890	-0.001	-0.001	0.000	0.000	0.000	0.000
127	B	211	GLN	0	-0.014	-0.018	27.626	-0.008	-0.008	0.000	0.000	0.000	0.000
128	B	212	ALA	0	-0.002	0.002	29.454	-0.001	-0.001	0.000	0.000	0.000	0.000
129	B	213	TYR	0	-0.047	-0.037	23.688	-0.003	-0.003	0.000	0.000	0.000	0.000
130	B	214	LEU	0	0.008	-0.003	24.093	-0.001	-0.001	0.000	0.000	0.000	0.000
131	B	215	ASP	-1	-0.855	-0.927	27.269	-0.068	-0.068	0.000	0.000	0.000	0.000
132	B	216	HIS	0	-0.046	-0.017	29.889	0.000	0.000	0.000	0.000	0.000	0.000
133	B	217	LEU	0	0.008	0.011	23.072	0.001	0.001	0.000	0.000	0.000	0.000
134	B	218	LEU	0	0.059	0.037	25.253	-0.001	-0.001	0.000	0.000	0.000	0.000
135	B	219	SER	0	-0.177	-0.078	28.228	0.001	0.001	0.000	0.000	0.000	0.000
136	B	220	VAL	0	-0.018	-0.009	29.142	0.003	0.003	0.000	0.000	0.000	0.000
137	B	221	ALA	0	-0.038	0.000	27.203	0.002	0.002	0.000	0.000	0.000	0.000
138	B	222	MET	0	-0.063	-0.028	27.478	0.002	0.002	0.000	0.000	0.000	0.000
139	B	223	HIS	0	-0.057	-0.029	24.903	-0.006	-0.006	0.000	0.000	0.000	0.000
140	B	224	LYS	1	0.898	0.924	24.496	0.075	0.075	0.000	0.000	0.000	0.000
141	B	225	ARG	1	0.769	0.890	19.517	0.170	0.170	0.000	0.000	0.000	0.000
142	B	226	ASP	-1	-0.937	-0.962	24.516	-0.116	-0.116	0.000	0.000	0.000	0.000
143	B	227	ILE	0	-0.031	-0.015	19.660	-0.012	-0.012	0.000	0.000	0.000	0.000
144	B	228	SER	0	-0.047	-0.026	22.762	0.015	0.015	0.000	0.000	0.000	0.000
145	B	229	LEU	0	0.009	0.012	20.743	-0.018	-0.018	0.000	0.000	0.000	0.000
146	B	230	SER	0	0.001	0.005	23.439	0.014	0.014	0.000	0.000	0.000	0.000
147	B	231	PRO	0	0.049	0.010	23.456	-0.009	-0.009	0.000	0.000	0.000	0.000
148	B	232	SER	0	-0.043	-0.022	23.455	0.006	0.006	0.000	0.000	0.000	0.000
149	B	233	ASP	-1	-0.860	-0.895	19.485	-0.199	-0.199	0.000	0.000	0.000	0.000
150	B	234	ARG	1	0.886	0.923	12.972	0.240	0.240	0.000	0.000	0.000	0.000
151	B	235	ILE	0	-0.009	0.000	16.702	-0.033	-0.033	0.000	0.000	0.000	0.000
152	B	236	ILE	0	-0.007	-0.005	11.970	0.017	0.017	0.000	0.000	0.000	0.000
153	B	237	LEU	0	0.009	0.019	16.157	-0.010	-0.010	0.000	0.000	0.000	0.000
154	B	238	LEU	0	-0.012	-0.004	14.105	0.019	0.019	0.000	0.000	0.000	0.000
155	B	239	SER	0	0.021	0.014	17.314	-0.011	-0.011	0.000	0.000	0.000	0.000
156	B	240	THR	0	0.002	-0.031	20.069	0.016	0.016	0.000	0.000	0.000	0.000
157	B	241	CYS	0	-0.042	-0.020	21.978	-0.009	-0.009	0.000	0.000	0.000	0.000
158	B	242	PHE	0	0.000	0.009	25.307	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	243	LEU	0	-0.015	-0.024	26.816	0.000	0.000	0.000	0.000	0.000	0.000
160	B	244	ASP	-1	-0.929	-0.954	29.721	-0.002	-0.002	0.000	0.000	0.000	0.000
161	B	245	VAL	0	-0.026	-0.001	31.837	-0.001	-0.001	0.000	0.000	0.000	0.000
162	B	246	THR	0	-0.003	0.001	32.253	0.003	0.003	0.000	0.000	0.000	0.000
163	B	247	ASN	0	-0.099	-0.076	31.429	0.002	0.002	0.000	0.000	0.000	0.000
164	B	248	GLY	0	0.109	0.064	30.440	-0.001	-0.001	0.000	0.000	0.000	0.000
165	B	249	ARG	1	0.828	0.923	25.173	-0.011	-0.011	0.000	0.000	0.000	0.000
166	B	250	HIS	0	0.041	0.022	23.483	-0.010	-0.010	0.000	0.000	0.000	0.000
167	B	251	ILE	0	-0.004	-0.012	20.683	0.010	0.010	0.000	0.000	0.000	0.000
168	B	252	VAL	0	-0.018	0.002	16.991	-0.009	-0.009	0.000	0.000	0.000	0.000
169	B	253	VAL	0	0.026	0.005	18.414	0.008	0.008	0.000	0.000	0.000	0.000
170	B	254	ALA	0	-0.006	-0.005	14.513	-0.020	-0.020	0.000	0.000	0.000	0.000
171	B	255	LYS	1	0.847	0.913	16.389	0.237	0.237	0.000	0.000	0.000	0.000
172	B	256	ILE	0	-0.019	-0.014	11.004	-0.054	-0.054	0.000	0.000	0.000	0.000
173	B	257	THR	0	-0.016	-0.013	12.451	0.013	0.013	0.000	0.000	0.000	0.000
174	B	258	ASP	-1	-0.820	-0.905	11.956	-0.551	-0.551	0.000	0.000	0.000	0.000
175	B	259	THR	0	-0.078	-0.027	9.597	-0.097	-0.097	0.000	0.000	0.000	0.000

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