FMO DATABASE

FMODB ID: J3JG9

Calculation Name: 4HWI-B-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4HWI

Chain ID: B

ChEMBL ID:

UniProt ID: Q0WUQ1

Base Structure: X-ray

Registration Date: 2023-06-20

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	OptH
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	177
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1571352.595594
FMO2-HF: Nuclear repulsion	1500664.999471
FMO2-HF: Total energy	-70687.596123
FMO2-MP2: Total energy	-70891.979029

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:66:MET)

Summations of interaction energy for fragment #1(B:66:MET)

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.
-6.262	-0.291	7.852	-6.325	-7.499	-0.014

Interaction energy analysis for fragmet #1(B:66:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.001 / q_NPA : 0.003

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	68	ARG	1	0.889	0.958	2.901	-2.117	1.662	0.201	-1.823	-2.157	0.002
4	B	69	VAL	0	0.012	0.014	4.769	0.422	0.504	-0.001	-0.007	-0.074	0.000
5	B	70	ARG	1	0.866	0.925	8.037	0.851	0.851	0.000	0.000	0.000	0.000
6	B	71	ILE	0	0.032	0.011	10.998	0.087	0.087	0.000	0.000	0.000	0.000
7	B	72	LYS	1	0.913	0.973	13.774	0.214	0.214	0.000	0.000	0.000	0.000
8	B	73	TYR	0	0.045	0.013	17.208	0.017	0.017	0.000	0.000	0.000	0.000
9	B	74	GLY	0	0.063	0.037	19.584	0.003	0.003	0.000	0.000	0.000	0.000
10	B	75	ALA	0	-0.025	-0.029	22.087	-0.007	-0.007	0.000	0.000	0.000	0.000
11	B	76	VAL	0	0.021	0.025	17.378	-0.012	-0.012	0.000	0.000	0.000	0.000
12	B	77	TYR	0	-0.029	-0.025	14.320	0.001	0.001	0.000	0.000	0.000	0.000
13	B	78	HIS	0	0.064	0.031	12.900	-0.034	-0.034	0.000	0.000	0.000	0.000
14	B	79	GLU	-1	-0.872	-0.942	6.291	-1.361	-1.361	0.000	0.000	0.000	0.000
15	B	80	ILE	0	0.000	0.003	7.317	0.015	0.015	0.000	0.000	0.000	0.000
16	B	81	ASN	0	0.007	-0.003	2.344	-1.602	-0.778	1.207	-0.533	-1.499	0.001
17	B	82	ILE	0	0.028	-0.001	3.522	-0.327	0.671	0.035	-0.287	-0.747	-0.002
18	B	83	SER	0	0.026	0.028	1.898	-2.885	-1.585	5.710	-4.983	-2.027	-0.013
19	B	84	PRO	0	0.013	-0.012	2.611	-0.200	-1.302	0.701	1.310	-0.909	-0.002
20	B	85	GLN	0	0.043	0.006	5.278	0.294	0.384	-0.001	-0.002	-0.086	0.000
21	B	86	ALA	0	0.008	0.032	6.708	-0.171	-0.171	0.000	0.000	0.000	0.000
22	B	87	SER	0	0.007	0.002	8.506	-0.189	-0.189	0.000	0.000	0.000	0.000
23	B	88	PHE	0	0.017	-0.030	11.234	-0.049	-0.049	0.000	0.000	0.000	0.000
24	B	89	GLY	0	0.004	-0.006	13.337	-0.046	-0.046	0.000	0.000	0.000	0.000
25	B	90	GLU	-1	-0.876	-0.933	10.262	0.584	0.584	0.000	0.000	0.000	0.000
26	B	91	LEU	0	0.014	0.010	9.235	-0.052	-0.052	0.000	0.000	0.000	0.000
27	B	92	LYS	1	0.851	0.927	11.353	-0.005	-0.005	0.000	0.000	0.000	0.000
28	B	93	LYS	1	0.922	0.961	14.026	-0.094	-0.094	0.000	0.000	0.000	0.000
29	B	94	MET	0	-0.028	-0.005	7.000	0.046	0.046	0.000	0.000	0.000	0.000
30	B	95	LEU	0	0.008	0.007	12.107	-0.074	-0.074	0.000	0.000	0.000	0.000
31	B	96	THR	0	-0.035	0.000	14.315	0.008	0.008	0.000	0.000	0.000	0.000
32	B	97	GLY	0	-0.020	0.005	15.780	0.006	0.006	0.000	0.000	0.000	0.000
33	B	98	PRO	0	-0.001	-0.003	12.992	0.012	0.012	0.000	0.000	0.000	0.000
34	B	99	THR	0	-0.076	-0.050	16.239	0.013	0.013	0.000	0.000	0.000	0.000
35	B	100	GLY	0	0.032	0.025	18.799	0.015	0.015	0.000	0.000	0.000	0.000
36	B	101	ILE	0	0.003	0.017	20.330	0.019	0.019	0.000	0.000	0.000	0.000
37	B	102	HIS	0	0.137	0.060	19.994	-0.009	-0.009	0.000	0.000	0.000	0.000
38	B	103	HIS	0	0.035	0.001	17.997	0.005	0.005	0.000	0.000	0.000	0.000
39	B	104	GLN	0	-0.124	-0.077	19.599	0.011	0.011	0.000	0.000	0.000	0.000
40	B	105	ASP	-1	-0.774	-0.846	22.688	-0.046	-0.046	0.000	0.000	0.000	0.000
41	B	106	GLN	0	-0.056	-0.028	16.993	-0.024	-0.024	0.000	0.000	0.000	0.000
42	B	107	LYS	1	0.916	0.966	20.840	0.098	0.098	0.000	0.000	0.000	0.000
43	B	108	LEU	0	0.044	-0.001	14.383	-0.015	-0.015	0.000	0.000	0.000	0.000
44	B	109	MET	0	-0.034	0.000	18.700	0.027	0.027	0.000	0.000	0.000	0.000
45	B	110	TYR	0	0.016	-0.010	14.278	-0.022	-0.022	0.000	0.000	0.000	0.000
46	B	111	LYS	1	0.941	0.965	17.508	0.200	0.200	0.000	0.000	0.000	0.000
47	B	112	ASP	-1	-0.869	-0.922	19.936	-0.130	-0.130	0.000	0.000	0.000	0.000
48	B	113	LYS	1	0.939	0.972	20.682	0.065	0.065	0.000	0.000	0.000	0.000
49	B	114	GLU	-1	-0.870	-0.955	20.228	-0.074	-0.074	0.000	0.000	0.000	0.000
50	B	115	ARG	1	0.817	0.921	16.251	0.127	0.127	0.000	0.000	0.000	0.000
51	B	116	ASP	-1	-0.811	-0.901	18.764	0.033	0.033	0.000	0.000	0.000	0.000
52	B	117	SER	0	0.023	-0.014	16.786	-0.006	-0.006	0.000	0.000	0.000	0.000
53	B	118	LYS	1	0.915	0.951	16.052	-0.025	-0.025	0.000	0.000	0.000	0.000
54	B	119	ALA	0	-0.025	0.017	16.331	0.027	0.027	0.000	0.000	0.000	0.000
55	B	120	PHE	0	0.069	0.024	11.621	-0.014	-0.014	0.000	0.000	0.000	0.000
56	B	121	LEU	0	-0.010	-0.003	7.286	-0.115	-0.115	0.000	0.000	0.000	0.000
57	B	122	ASP	-1	-0.784	-0.885	8.530	0.251	0.251	0.000	0.000	0.000	0.000
58	B	123	VAL	0	-0.026	-0.011	10.257	-0.069	-0.069	0.000	0.000	0.000	0.000
59	B	124	SER	0	-0.101	-0.060	13.150	-0.033	-0.033	0.000	0.000	0.000	0.000
60	B	125	GLY	0	-0.048	-0.023	13.387	-0.024	-0.024	0.000	0.000	0.000	0.000
61	B	126	VAL	0	-0.064	-0.017	8.756	-0.070	-0.070	0.000	0.000	0.000	0.000
62	B	127	LYS	1	0.981	0.982	8.922	0.319	0.319	0.000	0.000	0.000	0.000
63	B	128	ASP	-1	-0.686	-0.870	5.304	-1.629	-1.629	0.000	0.000	0.000	0.000
64	B	129	LYS	1	0.766	0.882	7.435	1.052	1.052	0.000	0.000	0.000	0.000
65	B	130	SER	0	-0.025	0.010	9.239	0.204	0.204	0.000	0.000	0.000	0.000
66	B	131	LYS	1	0.975	0.987	11.304	0.285	0.285	0.000	0.000	0.000	0.000
67	B	132	MET	0	-0.035	-0.008	13.218	0.038	0.038	0.000	0.000	0.000	0.000
68	B	133	VAL	0	-0.025	-0.008	15.536	-0.017	-0.017	0.000	0.000	0.000	0.000
69	B	134	LEU	0	0.000	0.013	17.079	0.013	0.013	0.000	0.000	0.000	0.000
70	B	135	ILE	0	-0.052	-0.029	19.104	0.002	0.002	0.000	0.000	0.000	0.000
71	B	136	GLU	-1	-0.910	-0.951	22.713	-0.092	-0.092	0.000	0.000	0.000	0.000
72	B	137	ASP	-1	-0.906	-0.965	24.416	-0.050	-0.050	0.000	0.000	0.000	0.000
73	B	138	PRO	0	0.052	0.030	27.157	0.006	0.006	0.000	0.000	0.000	0.000
74	B	139	LEU	0	-0.023	-0.014	29.733	0.007	0.007	0.000	0.000	0.000	0.000
75	B	140	SER	0	-0.026	-0.033	26.209	0.009	0.009	0.000	0.000	0.000	0.000
76	B	141	GLN	0	0.003	-0.005	28.213	0.010	0.010	0.000	0.000	0.000	0.000
77	B	142	GLU	-1	-0.855	-0.937	30.200	-0.009	-0.009	0.000	0.000	0.000	0.000
78	B	143	LYS	1	0.945	0.982	24.529	0.041	0.041	0.000	0.000	0.000	0.000
79	B	144	ARG	1	0.946	0.971	26.347	-0.017	-0.017	0.000	0.000	0.000	0.000
80	B	145	PHE	0	-0.003	-0.028	28.480	0.008	0.008	0.000	0.000	0.000	0.000
81	B	146	LEU	0	-0.042	-0.019	31.772	0.004	0.004	0.000	0.000	0.000	0.000
82	B	147	GLU	-1	-0.939	-0.985	26.754	0.013	0.013	0.000	0.000	0.000	0.000
83	B	148	MET	0	-0.018	0.004	28.768	0.008	0.008	0.000	0.000	0.000	0.000
84	B	149	ARG	1	0.968	1.008	30.517	-0.002	-0.002	0.000	0.000	0.000	0.000
85	B	150	LYS	1	0.937	0.969	31.248	0.004	0.004	0.000	0.000	0.000	0.000
86	B	151	ILE	0	0.029	0.021	26.493	0.002	0.002	0.000	0.000	0.000	0.000
87	B	152	ALA	0	0.021	0.010	30.916	0.003	0.003	0.000	0.000	0.000	0.000
88	B	153	LYS	1	0.919	0.961	33.817	-0.012	-0.012	0.000	0.000	0.000	0.000
89	B	154	THR	0	-0.002	-0.007	31.825	-0.001	-0.001	0.000	0.000	0.000	0.000
90	B	155	GLU	-1	-0.876	-0.943	31.452	0.061	0.061	0.000	0.000	0.000	0.000
91	B	156	LYS	1	0.915	0.967	34.226	-0.025	-0.025	0.000	0.000	0.000	0.000
92	B	157	ALA	0	0.012	0.004	37.808	0.000	0.000	0.000	0.000	0.000	0.000
93	B	158	SER	0	0.032	0.014	34.350	-0.001	-0.001	0.000	0.000	0.000	0.000
94	B	159	LYS	1	0.943	0.949	37.029	-0.045	-0.045	0.000	0.000	0.000	0.000
95	B	160	ALA	0	-0.029	-0.009	38.373	0.000	0.000	0.000	0.000	0.000	0.000
96	B	161	ILE	0	-0.010	-0.004	39.501	-0.001	-0.001	0.000	0.000	0.000	0.000
97	B	162	SER	0	-0.019	-0.010	37.848	0.001	0.001	0.000	0.000	0.000	0.000
98	B	163	ASP	-1	-0.852	-0.918	40.588	0.044	0.044	0.000	0.000	0.000	0.000
99	B	164	ILE	0	-0.011	-0.001	43.463	-0.001	-0.001	0.000	0.000	0.000	0.000
100	B	165	SER	0	-0.015	-0.004	42.290	-0.001	-0.001	0.000	0.000	0.000	0.000
101	B	166	LEU	0	-0.014	-0.004	41.634	0.000	0.000	0.000	0.000	0.000	0.000
102	B	167	GLU	-1	-0.810	-0.868	45.288	0.031	0.031	0.000	0.000	0.000	0.000
103	B	168	VAL	0	-0.027	-0.030	47.221	-0.001	-0.001	0.000	0.000	0.000	0.000
104	B	169	ASP	-1	-0.856	-0.906	44.724	0.043	0.043	0.000	0.000	0.000	0.000
105	B	170	ARG	1	0.801	0.890	48.172	-0.032	-0.032	0.000	0.000	0.000	0.000
106	B	171	LEU	0	-0.031	-0.020	51.088	-0.001	-0.001	0.000	0.000	0.000	0.000
107	B	172	GLY	0	0.070	0.026	51.539	-0.001	-0.001	0.000	0.000	0.000	0.000
108	B	173	GLY	0	-0.024	-0.011	52.060	0.000	0.000	0.000	0.000	0.000	0.000
109	B	174	ARG	1	0.933	0.955	53.240	-0.025	-0.025	0.000	0.000	0.000	0.000
110	B	175	VAL	0	0.018	0.026	55.283	-0.001	-0.001	0.000	0.000	0.000	0.000
111	B	176	SER	0	0.034	0.013	53.632	-0.001	-0.001	0.000	0.000	0.000	0.000
112	B	177	ALA	0	-0.038	-0.018	56.058	0.000	0.000	0.000	0.000	0.000	0.000
113	B	178	PHE	0	0.015	-0.026	58.492	-0.001	-0.001	0.000	0.000	0.000	0.000
114	B	179	GLU	-1	-0.886	-0.943	56.742	0.024	0.024	0.000	0.000	0.000	0.000
115	B	180	MET	0	-0.064	-0.027	58.841	-0.001	-0.001	0.000	0.000	0.000	0.000
116	B	181	VAL	0	0.026	-0.004	60.666	-0.001	-0.001	0.000	0.000	0.000	0.000
117	B	182	THR	0	-0.012	0.008	63.726	-0.001	-0.001	0.000	0.000	0.000	0.000
118	B	183	LYS	1	0.923	0.963	59.476	-0.026	-0.026	0.000	0.000	0.000	0.000
119	B	184	LYS	1	0.850	0.922	61.317	-0.027	-0.027	0.000	0.000	0.000	0.000
120	B	185	GLY	0	0.028	0.026	65.839	0.000	0.000	0.000	0.000	0.000	0.000
121	B	186	GLY	0	-0.012	0.007	67.654	-0.001	-0.001	0.000	0.000	0.000	0.000
122	B	187	LYS	1	0.960	0.967	68.809	-0.017	-0.017	0.000	0.000	0.000	0.000
123	B	188	ILE	0	0.009	0.028	63.762	0.000	0.000	0.000	0.000	0.000	0.000
124	B	189	ALA	0	-0.025	-0.006	67.530	-0.001	-0.001	0.000	0.000	0.000	0.000
125	B	190	GLU	-1	-0.835	-0.939	67.479	0.015	0.015	0.000	0.000	0.000	0.000
126	B	191	LYS	1	0.996	0.993	67.331	-0.017	-0.017	0.000	0.000	0.000	0.000
127	B	192	ASP	-1	-0.911	-0.949	64.270	0.020	0.020	0.000	0.000	0.000	0.000
128	B	193	LEU	0	-0.034	-0.017	62.933	0.001	0.001	0.000	0.000	0.000	0.000
129	B	194	VAL	0	0.019	0.013	62.470	0.000	0.000	0.000	0.000	0.000	0.000
130	B	195	THR	0	0.005	-0.007	61.375	0.000	0.000	0.000	0.000	0.000	0.000
131	B	196	VAL	0	-0.059	-0.031	57.303	0.001	0.001	0.000	0.000	0.000	0.000
132	B	197	ILE	0	0.055	0.034	57.973	0.001	0.001	0.000	0.000	0.000	0.000
133	B	198	GLU	-1	-0.902	-0.954	58.429	0.016	0.016	0.000	0.000	0.000	0.000
134	B	199	LEU	0	-0.078	-0.040	56.373	0.000	0.000	0.000	0.000	0.000	0.000
135	B	200	LEU	0	0.013	-0.003	52.926	0.001	0.001	0.000	0.000	0.000	0.000
136	B	201	MET	0	0.010	0.010	53.879	0.000	0.000	0.000	0.000	0.000	0.000
137	B	202	ASN	0	-0.010	-0.010	54.853	-0.001	-0.001	0.000	0.000	0.000	0.000
138	B	203	GLU	-1	-0.821	-0.913	49.877	0.027	0.027	0.000	0.000	0.000	0.000
139	B	204	LEU	0	-0.021	-0.012	49.999	0.001	0.001	0.000	0.000	0.000	0.000
140	B	205	ILE	0	0.047	0.022	50.696	0.000	0.000	0.000	0.000	0.000	0.000
141	B	206	LYS	1	0.816	0.902	48.769	-0.026	-0.026	0.000	0.000	0.000	0.000
142	B	207	LEU	0	-0.033	-0.016	45.008	0.000	0.000	0.000	0.000	0.000	0.000
143	B	208	ASP	-1	-0.927	-0.959	46.462	0.017	0.017	0.000	0.000	0.000	0.000
144	B	209	ALA	0	-0.046	-0.013	48.403	-0.001	-0.001	0.000	0.000	0.000	0.000
145	B	210	ILE	0	-0.069	-0.020	41.875	0.000	0.000	0.000	0.000	0.000	0.000
146	B	211	VAL	0	-0.031	-0.020	40.964	-0.001	-0.001	0.000	0.000	0.000	0.000
147	B	212	ALA	0	-0.001	-0.012	39.132	0.002	0.002	0.000	0.000	0.000	0.000
148	B	213	GLU	-1	-0.940	-0.971	35.109	0.015	0.015	0.000	0.000	0.000	0.000
149	B	214	GLY	0	0.012	-0.003	34.128	0.003	0.003	0.000	0.000	0.000	0.000
150	B	215	ASP	-1	-0.831	-0.924	30.761	0.042	0.042	0.000	0.000	0.000	0.000
151	B	216	VAL	0	0.043	0.025	34.268	0.001	0.001	0.000	0.000	0.000	0.000
152	B	217	LYS	1	0.923	0.966	36.540	-0.014	-0.014	0.000	0.000	0.000	0.000
153	B	218	LEU	0	-0.039	-0.019	35.195	-0.002	-0.002	0.000	0.000	0.000	0.000
154	B	219	GLN	0	0.066	0.002	35.825	0.001	0.001	0.000	0.000	0.000	0.000
155	B	220	ARG	1	0.916	0.978	39.202	-0.019	-0.019	0.000	0.000	0.000	0.000
156	B	221	LYS	1	0.917	0.938	41.935	-0.020	-0.020	0.000	0.000	0.000	0.000
157	B	222	MET	0	-0.014	0.022	38.376	-0.001	-0.001	0.000	0.000	0.000	0.000
158	B	223	GLN	0	0.070	0.027	41.912	-0.001	-0.001	0.000	0.000	0.000	0.000
159	B	224	VAL	0	0.013	0.022	45.133	-0.001	-0.001	0.000	0.000	0.000	0.000
160	B	225	LYS	1	0.939	0.973	46.647	-0.020	-0.020	0.000	0.000	0.000	0.000
161	B	226	ARG	1	0.797	0.893	45.075	-0.038	-0.038	0.000	0.000	0.000	0.000
162	B	227	VAL	0	0.016	0.009	48.396	-0.001	-0.001	0.000	0.000	0.000	0.000
163	B	228	GLN	0	-0.003	-0.026	51.172	0.000	0.000	0.000	0.000	0.000	0.000
164	B	229	ASN	0	0.037	0.028	49.763	-0.002	-0.002	0.000	0.000	0.000	0.000
165	B	230	TYR	0	-0.010	-0.004	49.741	0.000	0.000	0.000	0.000	0.000	0.000
166	B	231	VAL	0	0.027	0.009	54.460	0.000	0.000	0.000	0.000	0.000	0.000
167	B	232	GLU	-1	-0.897	-0.929	55.789	0.018	0.018	0.000	0.000	0.000	0.000
168	B	233	THR	0	-0.039	-0.015	56.268	0.000	0.000	0.000	0.000	0.000	0.000
169	B	234	LEU	0	-0.059	-0.033	58.179	0.000	0.000	0.000	0.000	0.000	0.000
170	B	235	ASP	-1	-0.874	-0.938	60.718	0.016	0.016	0.000	0.000	0.000	0.000
171	B	236	ALA	0	-0.028	-0.013	61.791	-0.001	-0.001	0.000	0.000	0.000	0.000
172	B	237	LEU	0	-0.060	-0.040	61.375	0.000	0.000	0.000	0.000	0.000	0.000
173	B	238	LYS	1	0.960	0.984	64.650	-0.015	-0.015	0.000	0.000	0.000	0.000
174	B	239	VAL	0	-0.003	0.002	66.623	-0.001	-0.001	0.000	0.000	0.000	0.000
175	B	240	LYS	1	0.886	0.949	65.593	-0.018	-0.018	0.000	0.000	0.000	0.000
176	B	241	ASN	0	-0.040	-0.021	67.948	0.000	0.000	0.000	0.000	0.000	0.000
177	B	242	SER	0	-0.048	-0.004	70.912	-0.001	-0.001	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(B:66:MET)