FMO DATABASE

FMODB ID: 49ZQN

Calculation Name: 4W6R-M-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4W6R

Chain ID: M

ChEMBL ID:

UniProt ID:

Base Structure: X-ray

Registration Date: 2023-09-19

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	182
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1947495.578891
FMO2-HF: Nuclear repulsion	1875465.783725
FMO2-HF: Total energy	-72029.795166
FMO2-MP2: Total energy	-72241.976718

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(M:6:GLU)

Summations of interaction energy for fragment #1(M:6:GLU)

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.
-27.033	-23.367	0.363	-1.604	-2.424	0.003

Interaction energy analysis for fragmet #1(M:6:GLU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : -1 / q_Mulliken : -0.897 / q_NPA : -0.965

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	M	8	PHE	0	-0.002	0.001	3.200	-8.271	-5.900	0.000	-1.077	-1.293	0.001
4	M	9	THR	0	-0.059	-0.027	2.620	-5.695	-4.430	0.364	-0.524	-1.105	0.002
5	M	10	GLY	0	-0.028	-0.008	5.168	-2.829	-2.799	-0.001	-0.003	-0.026	0.000
6	M	11	VAL	0	-0.021	-0.022	8.937	-1.214	-1.214	0.000	0.000	0.000	0.000
7	M	12	VAL	0	0.018	0.017	7.908	0.025	0.025	0.000	0.000	0.000	0.000
8	M	13	PRO	0	-0.003	0.001	11.213	-0.863	-0.863	0.000	0.000	0.000	0.000
9	M	14	ILE	0	-0.013	-0.007	13.457	0.738	0.738	0.000	0.000	0.000	0.000
10	M	15	LEU	0	-0.027	-0.004	15.708	-1.006	-1.006	0.000	0.000	0.000	0.000
11	M	16	ILE	0	-0.038	-0.002	18.154	0.378	0.378	0.000	0.000	0.000	0.000
12	M	17	GLU	-1	-0.775	-0.878	20.572	11.566	11.566	0.000	0.000	0.000	0.000
13	M	18	LEU	0	-0.004	0.003	23.386	0.288	0.288	0.000	0.000	0.000	0.000
14	M	19	ASP	-1	-0.876	-0.939	25.871	10.054	10.054	0.000	0.000	0.000	0.000
15	M	20	GLY	0	0.023	-0.017	29.028	0.170	0.170	0.000	0.000	0.000	0.000
16	M	21	ASP	-1	-0.923	-0.960	31.657	8.153	8.153	0.000	0.000	0.000	0.000
17	M	22	VAL	0	0.002	-0.010	34.267	0.123	0.123	0.000	0.000	0.000	0.000
18	M	23	ASN	0	-0.036	-0.026	36.752	-0.031	-0.031	0.000	0.000	0.000	0.000
19	M	24	GLY	0	-0.002	0.009	39.266	-0.197	-0.197	0.000	0.000	0.000	0.000
20	M	25	HIS	0	-0.025	-0.003	39.219	0.010	0.010	0.000	0.000	0.000	0.000
21	M	26	LYS	1	0.944	0.981	36.036	-7.457	-7.457	0.000	0.000	0.000	0.000
22	M	27	PHE	0	-0.018	-0.012	34.303	-0.183	-0.183	0.000	0.000	0.000	0.000
23	M	28	PHE	0	-0.015	0.002	30.198	0.140	0.140	0.000	0.000	0.000	0.000
24	M	29	VAL	0	-0.031	-0.012	27.008	-0.194	-0.194	0.000	0.000	0.000	0.000
25	M	30	ARG	1	0.874	0.928	23.318	-11.537	-11.537	0.000	0.000	0.000	0.000
26	M	31	GLY	0	0.002	-0.014	23.421	-0.378	-0.378	0.000	0.000	0.000	0.000
27	M	32	GLU	-1	-0.969	-0.974	21.536	11.876	11.876	0.000	0.000	0.000	0.000
28	M	33	GLY	0	0.068	0.042	16.817	0.339	0.339	0.000	0.000	0.000	0.000
29	M	43	SER	0	-0.004	-0.004	18.292	0.010	0.010	0.000	0.000	0.000	0.000
30	M	44	LEU	0	-0.054	-0.031	17.438	0.516	0.516	0.000	0.000	0.000	0.000
31	M	45	LYS	1	0.811	0.900	21.252	-10.635	-10.635	0.000	0.000	0.000	0.000
32	M	46	PHE	0	0.035	0.004	21.414	0.316	0.316	0.000	0.000	0.000	0.000
33	M	47	ILE	0	0.003	-0.013	26.463	-0.361	-0.361	0.000	0.000	0.000	0.000
34	M	48	ALA	0	0.052	0.036	29.674	0.200	0.200	0.000	0.000	0.000	0.000
35	M	49	THR	0	-0.041	-0.027	30.217	-0.196	-0.196	0.000	0.000	0.000	0.000
36	M	50	THR	0	-0.034	-0.024	32.807	-0.138	-0.138	0.000	0.000	0.000	0.000
37	M	51	GLY	0	-0.010	0.000	35.565	-0.247	-0.247	0.000	0.000	0.000	0.000
38	M	52	LYS	1	0.788	0.886	36.375	-7.825	-7.825	0.000	0.000	0.000	0.000
39	M	53	LEU	0	0.008	0.002	31.584	-0.013	-0.013	0.000	0.000	0.000	0.000
40	M	54	PRO	0	-0.024	0.013	34.533	-0.201	-0.201	0.000	0.000	0.000	0.000
41	M	55	VAL	0	0.031	0.004	34.182	0.180	0.180	0.000	0.000	0.000	0.000
42	M	56	PRO	0	0.029	0.025	34.578	0.163	0.163	0.000	0.000	0.000	0.000
43	M	57	TRP	0	0.071	0.019	27.897	0.346	0.346	0.000	0.000	0.000	0.000
44	M	58	PRO	0	-0.010	-0.007	29.412	0.349	0.349	0.000	0.000	0.000	0.000
45	M	59	THR	0	-0.045	-0.023	29.057	0.271	0.271	0.000	0.000	0.000	0.000
46	M	60	LEU	0	0.042	0.026	27.505	0.200	0.200	0.000	0.000	0.000	0.000
47	M	61	VAL	0	0.038	0.039	23.566	0.402	0.402	0.000	0.000	0.000	0.000
48	M	62	THR	0	-0.007	-0.027	22.584	0.485	0.485	0.000	0.000	0.000	0.000
49	M	63	THR	0	-0.082	-0.049	22.241	0.384	0.384	0.000	0.000	0.000	0.000
50	M	64	LEU	0	0.011	0.016	21.991	0.281	0.281	0.000	0.000	0.000	0.000
51	M	65	ALA	0	0.000	-0.011	18.301	0.596	0.596	0.000	0.000	0.000	0.000
52	M	68	VAL	0	0.084	0.027	13.697	0.137	0.137	0.000	0.000	0.000	0.000
53	M	69	GLN	0	0.004	0.007	13.579	0.169	0.169	0.000	0.000	0.000	0.000
54	M	70	CYS	0	-0.009	0.035	8.837	-0.374	-0.374	0.000	0.000	0.000	0.000
55	M	71	PHE	0	0.094	0.041	8.653	1.857	1.857	0.000	0.000	0.000	0.000
56	M	72	SER	0	-0.078	-0.043	10.719	-0.983	-0.983	0.000	0.000	0.000	0.000
57	M	73	ARG	1	0.969	0.999	10.024	-17.513	-17.513	0.000	0.000	0.000	0.000
58	M	74	TYR	0	0.008	-0.010	8.720	-2.497	-2.497	0.000	0.000	0.000	0.000
59	M	75	PRO	0	-0.005	-0.009	11.178	1.044	1.044	0.000	0.000	0.000	0.000
60	M	76	ASP	-1	-0.829	-0.929	12.839	24.560	24.560	0.000	0.000	0.000	0.000
61	M	77	HIS	0	-0.009	-0.005	13.751	1.295	1.295	0.000	0.000	0.000	0.000
62	M	78	MET	0	-0.063	-0.030	13.531	-1.006	-1.006	0.000	0.000	0.000	0.000
63	M	79	LYS	1	0.887	0.964	8.586	-29.159	-29.159	0.000	0.000	0.000	0.000
64	M	80	ARG	1	0.991	1.012	8.369	-20.108	-20.108	0.000	0.000	0.000	0.000
65	M	96	ARG	1	0.829	0.909	20.700	-12.496	-12.496	0.000	0.000	0.000	0.000
66	M	97	THR	0	-0.011	0.011	25.771	-0.387	-0.387	0.000	0.000	0.000	0.000
67	M	98	ILE	0	0.003	-0.007	26.542	0.256	0.256	0.000	0.000	0.000	0.000
68	M	99	TYR	0	0.001	0.001	30.454	-0.312	-0.312	0.000	0.000	0.000	0.000
69	M	100	PHE	0	-0.020	0.001	31.515	0.102	0.102	0.000	0.000	0.000	0.000
70	M	101	LYS	1	0.951	0.963	35.581	-7.583	-7.583	0.000	0.000	0.000	0.000
71	M	102	CYS	0	-0.083	-0.049	38.228	-0.125	-0.125	0.000	0.000	0.000	0.000
72	M	103	ASP	-1	-0.749	-0.876	38.749	7.241	7.241	0.000	0.000	0.000	0.000
73	M	104	GLY	0	0.069	0.028	38.192	-0.130	-0.130	0.000	0.000	0.000	0.000
74	M	105	THR	0	-0.071	-0.054	34.312	0.258	0.258	0.000	0.000	0.000	0.000
75	M	106	TYR	0	0.039	0.013	29.714	-0.111	-0.111	0.000	0.000	0.000	0.000
76	M	107	LYS	1	0.879	0.931	29.850	-8.360	-8.360	0.000	0.000	0.000	0.000
77	M	108	THR	0	-0.016	-0.029	25.097	-0.084	-0.084	0.000	0.000	0.000	0.000
78	M	109	ARG	1	0.797	0.879	22.682	-11.805	-11.805	0.000	0.000	0.000	0.000
79	M	110	ALA	0	0.020	0.012	20.186	-0.175	-0.175	0.000	0.000	0.000	0.000
80	M	111	GLU	-1	-0.840	-0.919	18.146	13.848	13.848	0.000	0.000	0.000	0.000
81	M	112	VAL	0	-0.010	0.005	12.667	0.086	0.086	0.000	0.000	0.000	0.000
82	M	113	LYS	1	0.831	0.911	13.286	-13.957	-13.957	0.000	0.000	0.000	0.000
83	M	114	PHE	0	-0.025	-0.008	13.613	-0.436	-0.436	0.000	0.000	0.000	0.000
84	M	115	GLU	-1	-0.870	-0.955	7.601	29.927	29.927	0.000	0.000	0.000	0.000
85	M	116	GLY	0	-0.033	-0.010	9.000	1.674	1.674	0.000	0.000	0.000	0.000
86	M	117	ASP	-1	-0.905	-0.939	11.337	17.567	17.567	0.000	0.000	0.000	0.000
87	M	118	THR	0	-0.038	-0.026	12.550	0.506	0.506	0.000	0.000	0.000	0.000
88	M	119	LEU	0	-0.011	0.004	9.911	-0.087	-0.087	0.000	0.000	0.000	0.000
89	M	120	VAL	0	-0.024	-0.013	13.107	-1.100	-1.100	0.000	0.000	0.000	0.000
90	M	121	ASN	0	0.012	-0.002	15.977	1.028	1.028	0.000	0.000	0.000	0.000
91	M	122	ARG	1	0.872	0.932	17.997	-13.550	-13.550	0.000	0.000	0.000	0.000
92	M	123	ILE	0	-0.014	-0.015	20.764	0.267	0.267	0.000	0.000	0.000	0.000
93	M	124	GLU	-1	-0.792	-0.860	23.583	10.197	10.197	0.000	0.000	0.000	0.000
94	M	125	LEU	0	-0.002	-0.027	26.923	0.157	0.157	0.000	0.000	0.000	0.000
95	M	126	LYS	1	0.881	0.948	29.144	-9.884	-9.884	0.000	0.000	0.000	0.000
96	M	127	GLY	0	0.016	0.001	32.547	0.128	0.128	0.000	0.000	0.000	0.000
97	M	128	ILE	0	-0.033	-0.020	34.848	-0.176	-0.176	0.000	0.000	0.000	0.000
98	M	129	ASP	-1	-0.843	-0.915	37.962	7.763	7.763	0.000	0.000	0.000	0.000
99	M	130	PHE	0	-0.046	-0.002	34.445	-0.085	-0.085	0.000	0.000	0.000	0.000
100	M	131	LYS	1	0.879	0.922	40.531	-6.458	-6.458	0.000	0.000	0.000	0.000
101	M	132	GLU	-1	-0.845	-0.929	43.340	6.423	6.423	0.000	0.000	0.000	0.000
102	M	133	ASP	-1	-0.830	-0.891	44.860	6.566	6.566	0.000	0.000	0.000	0.000
103	M	134	GLY	0	0.011	0.006	42.960	0.157	0.157	0.000	0.000	0.000	0.000
104	M	135	ASN	0	-0.038	-0.028	40.762	-0.227	-0.227	0.000	0.000	0.000	0.000
105	M	136	ILE	0	-0.022	0.008	35.825	0.102	0.102	0.000	0.000	0.000	0.000
106	M	137	LEU	0	-0.020	-0.011	38.872	0.110	0.110	0.000	0.000	0.000	0.000
107	M	138	GLY	0	0.023	0.012	41.100	-0.076	-0.076	0.000	0.000	0.000	0.000
108	M	139	HIS	0	-0.113	-0.071	38.946	0.097	0.097	0.000	0.000	0.000	0.000
109	M	140	LYS	1	0.866	0.952	39.739	-6.568	-6.568	0.000	0.000	0.000	0.000
110	M	141	LEU	0	-0.038	-0.028	35.050	0.051	0.051	0.000	0.000	0.000	0.000
111	M	142	GLU	-1	-0.822	-0.900	36.002	8.009	8.009	0.000	0.000	0.000	0.000
112	M	143	TYR	0	-0.075	-0.039	33.387	0.272	0.272	0.000	0.000	0.000	0.000
113	M	144	ASN	0	-0.011	-0.026	31.150	0.043	0.043	0.000	0.000	0.000	0.000
114	M	145	PHE	0	-0.006	0.000	24.970	-0.173	-0.173	0.000	0.000	0.000	0.000
115	M	146	ASN	0	-0.023	-0.024	28.373	0.144	0.144	0.000	0.000	0.000	0.000
116	M	147	SER	0	-0.041	-0.031	24.774	0.319	0.319	0.000	0.000	0.000	0.000
117	M	148	HIS	0	0.052	0.033	24.604	-0.713	-0.713	0.000	0.000	0.000	0.000
118	M	149	LYS	1	0.899	0.950	22.677	-10.220	-10.220	0.000	0.000	0.000	0.000
119	M	150	VAL	0	-0.002	0.002	19.817	-0.470	-0.470	0.000	0.000	0.000	0.000
120	M	151	TYR	0	0.046	0.035	20.284	0.454	0.454	0.000	0.000	0.000	0.000
121	M	152	ILE	0	0.016	0.001	15.950	-0.108	-0.108	0.000	0.000	0.000	0.000
122	M	153	THR	0	-0.041	-0.018	19.688	-0.280	-0.280	0.000	0.000	0.000	0.000
123	M	154	ALA	0	0.055	0.022	18.985	0.302	0.302	0.000	0.000	0.000	0.000
124	M	155	ASP	-1	-0.800	-0.899	19.955	11.378	11.378	0.000	0.000	0.000	0.000
125	M	156	LYS	1	0.982	0.968	21.834	-12.144	-12.144	0.000	0.000	0.000	0.000
126	M	157	GLN	0	-0.026	0.000	23.373	-0.051	-0.051	0.000	0.000	0.000	0.000
127	M	158	ASN	0	-0.018	-0.018	22.003	-0.378	-0.378	0.000	0.000	0.000	0.000
128	M	159	ASN	0	-0.072	-0.028	19.537	0.507	0.507	0.000	0.000	0.000	0.000
129	M	160	GLY	0	0.087	0.049	17.214	0.858	0.858	0.000	0.000	0.000	0.000
130	M	161	ILE	0	-0.058	-0.025	14.594	0.024	0.024	0.000	0.000	0.000	0.000
131	M	162	LYS	1	0.859	0.937	18.681	-11.816	-11.816	0.000	0.000	0.000	0.000
132	M	163	ALA	0	0.012	-0.002	20.160	0.444	0.444	0.000	0.000	0.000	0.000
133	M	164	ASN	0	-0.023	-0.001	22.255	-0.231	-0.231	0.000	0.000	0.000	0.000
134	M	165	PHE	0	-0.010	-0.006	22.417	0.242	0.242	0.000	0.000	0.000	0.000
135	M	166	THR	0	-0.008	-0.003	26.654	-0.181	-0.181	0.000	0.000	0.000	0.000
136	M	167	ILE	0	-0.022	0.014	25.371	0.012	0.012	0.000	0.000	0.000	0.000
137	M	168	ARG	1	0.941	0.964	29.445	-8.876	-8.876	0.000	0.000	0.000	0.000
138	M	169	HIS	0	0.013	0.005	29.755	0.213	0.213	0.000	0.000	0.000	0.000
139	M	170	ASN	0	0.030	0.011	33.763	-0.084	-0.084	0.000	0.000	0.000	0.000
140	M	171	VAL	0	-0.023	-0.010	36.599	0.090	0.090	0.000	0.000	0.000	0.000
141	M	172	GLU	-1	-0.901	-0.956	39.874	7.211	7.211	0.000	0.000	0.000	0.000
142	M	173	ASP	-1	-0.950	-0.971	42.037	6.574	6.574	0.000	0.000	0.000	0.000
143	M	174	GLY	0	-0.009	0.004	42.616	-0.121	-0.121	0.000	0.000	0.000	0.000
144	M	175	SER	0	-0.056	-0.020	42.186	0.045	0.045	0.000	0.000	0.000	0.000
145	M	176	VAL	0	0.010	-0.021	36.149	0.175	0.175	0.000	0.000	0.000	0.000
146	M	177	GLN	0	0.001	0.019	36.648	-0.254	-0.254	0.000	0.000	0.000	0.000
147	M	178	LEU	0	-0.029	-0.025	33.238	0.177	0.177	0.000	0.000	0.000	0.000
148	M	179	ALA	0	0.048	0.027	30.918	-0.174	-0.174	0.000	0.000	0.000	0.000
149	M	180	ASP	-1	-0.895	-0.927	30.251	9.192	9.192	0.000	0.000	0.000	0.000
150	M	181	HIS	0	0.000	-0.007	25.082	0.189	0.189	0.000	0.000	0.000	0.000
151	M	182	TYR	0	-0.021	-0.021	27.164	0.188	0.188	0.000	0.000	0.000	0.000
152	M	183	GLN	0	0.038	0.017	18.732	-0.093	-0.093	0.000	0.000	0.000	0.000
153	M	201	LEU	0	-0.022	-0.022	14.367	0.003	0.003	0.000	0.000	0.000	0.000
154	M	202	SER	0	-0.001	0.012	18.142	-0.779	-0.779	0.000	0.000	0.000	0.000
155	M	203	THR	0	-0.014	-0.028	19.161	0.539	0.539	0.000	0.000	0.000	0.000
156	M	204	GLN	0	-0.007	0.005	21.007	-0.501	-0.501	0.000	0.000	0.000	0.000
157	M	205	THR	0	0.000	-0.018	21.886	0.463	0.463	0.000	0.000	0.000	0.000
158	M	206	ILE	0	-0.011	-0.002	24.271	-0.429	-0.429	0.000	0.000	0.000	0.000
159	M	207	LEU	0	-0.014	0.004	25.972	0.287	0.287	0.000	0.000	0.000	0.000
160	M	208	SER	0	-0.034	-0.017	27.792	-0.217	-0.217	0.000	0.000	0.000	0.000
161	M	209	LYS	1	0.976	0.977	30.161	-8.039	-8.039	0.000	0.000	0.000	0.000
162	M	210	ASP	-1	-0.783	-0.879	31.009	9.408	9.408	0.000	0.000	0.000	0.000
163	M	211	LEU	0	-0.028	-0.034	32.985	-0.171	-0.171	0.000	0.000	0.000	0.000
164	M	212	ASN	0	-0.047	-0.017	34.375	-0.230	-0.230	0.000	0.000	0.000	0.000
165	M	213	GLU	-1	-0.766	-0.839	31.875	9.079	9.079	0.000	0.000	0.000	0.000
166	M	214	LYS	1	0.912	0.946	35.747	-7.076	-7.076	0.000	0.000	0.000	0.000
167	M	215	ARG	1	0.863	0.915	31.880	-9.203	-9.203	0.000	0.000	0.000	0.000
168	M	216	ASP	-1	-0.721	-0.837	34.833	8.492	8.492	0.000	0.000	0.000	0.000
169	M	217	HIS	0	-0.004	-0.004	30.602	0.303	0.303	0.000	0.000	0.000	0.000
170	M	218	MET	0	0.001	0.020	26.500	-0.022	-0.022	0.000	0.000	0.000	0.000
171	M	219	VAL	0	-0.003	0.003	25.968	0.284	0.284	0.000	0.000	0.000	0.000
172	M	220	LEU	0	-0.023	-0.009	21.534	-0.330	-0.330	0.000	0.000	0.000	0.000
173	M	221	LEU	0	0.021	0.010	21.640	0.529	0.529	0.000	0.000	0.000	0.000
174	M	222	GLU	-1	-0.857	-0.919	19.055	12.784	12.784	0.000	0.000	0.000	0.000
175	M	223	TYR	0	-0.005	0.003	17.745	0.848	0.848	0.000	0.000	0.000	0.000
176	M	224	VAL	0	0.006	-0.004	15.488	-0.653	-0.653	0.000	0.000	0.000	0.000
177	M	225	THR	0	-0.024	-0.011	14.855	0.985	0.985	0.000	0.000	0.000	0.000
178	M	226	ALA	0	0.005	0.008	13.691	-0.906	-0.906	0.000	0.000	0.000	0.000
179	M	227	ALA	0	0.006	-0.019	15.540	-0.012	-0.012	0.000	0.000	0.000	0.000
180	M	228	GLY	0	0.005	-0.001	18.679	-0.008	-0.008	0.000	0.000	0.000	0.000
181	M	229	ILE	0	-0.006	0.002	17.093	-0.393	-0.393	0.000	0.000	0.000	0.000
182	M	230	THR	0	0.003	0.012	19.628	0.388	0.388	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(M:6:GLU)