FMO DATABASE

FMODB ID: K95K3

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:

Apendix: None

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	182
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-1946986.854913
FMO2-HF: Nuclear repulsion	1874958.131377
FMO2-HF: Total energy	-72028.723536
FMO2-MP2: Total energy	-72240.984866

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.
-26.148	-22.309	0.358	-1.664	-2.533	0.004

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 : -0.918 / q_NPA : -0.981

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	-0.019	-0.013	3.018	-8.322	-5.715	-0.001	-1.184	-1.421	0.001
4	M	9	THR	0	-0.051	-0.005	2.638	-7.468	-6.260	0.360	-0.478	-1.091	0.003
5	M	10	GLY	0	-0.011	-0.002	5.268	-2.412	-2.388	-0.001	-0.002	-0.021	0.000
6	M	11	VAL	0	-0.020	-0.019	9.029	-0.490	-0.490	0.000	0.000	0.000	0.000
7	M	12	VAL	0	0.032	0.016	7.932	-0.015	-0.015	0.000	0.000	0.000	0.000
8	M	13	PRO	0	-0.010	0.003	11.303	-1.057	-1.057	0.000	0.000	0.000	0.000
9	M	14	ILE	0	-0.018	-0.015	13.361	0.551	0.551	0.000	0.000	0.000	0.000
10	M	15	LEU	0	0.002	0.014	15.683	-0.978	-0.978	0.000	0.000	0.000	0.000
11	M	16	ILE	0	-0.038	-0.016	17.926	0.359	0.359	0.000	0.000	0.000	0.000
12	M	17	GLU	-1	-0.891	-0.959	20.300	11.591	11.591	0.000	0.000	0.000	0.000
13	M	18	LEU	0	-0.012	0.002	23.054	0.233	0.233	0.000	0.000	0.000	0.000
14	M	19	ASP	-1	-0.869	-0.933	25.628	9.966	9.966	0.000	0.000	0.000	0.000
15	M	20	GLY	0	0.022	-0.016	28.816	0.144	0.144	0.000	0.000	0.000	0.000
16	M	21	ASP	-1	-0.904	-0.957	31.437	8.226	8.226	0.000	0.000	0.000	0.000
17	M	22	VAL	0	-0.002	-0.018	34.321	0.055	0.055	0.000	0.000	0.000	0.000
18	M	23	ASN	0	-0.023	-0.001	36.731	-0.029	-0.029	0.000	0.000	0.000	0.000
19	M	24	GLY	0	0.004	0.011	39.321	-0.190	-0.190	0.000	0.000	0.000	0.000
20	M	25	HIS	0	-0.027	-0.015	39.247	-0.018	-0.018	0.000	0.000	0.000	0.000
21	M	26	LYS	1	0.948	0.987	36.167	-7.378	-7.378	0.000	0.000	0.000	0.000
22	M	27	PHE	0	-0.032	-0.025	33.990	-0.162	-0.162	0.000	0.000	0.000	0.000
23	M	28	PHE	0	-0.015	0.012	29.915	0.109	0.109	0.000	0.000	0.000	0.000
24	M	29	VAL	0	-0.035	-0.018	26.540	-0.170	-0.170	0.000	0.000	0.000	0.000
25	M	30	ARG	1	0.971	0.989	23.778	-11.512	-11.512	0.000	0.000	0.000	0.000
26	M	31	GLY	0	-0.041	-0.028	23.441	-0.358	-0.358	0.000	0.000	0.000	0.000
27	M	32	GLU	-1	-1.001	-0.997	21.493	12.106	12.106	0.000	0.000	0.000	0.000
28	M	33	GLY	0	0.060	0.043	16.612	0.125	0.125	0.000	0.000	0.000	0.000
29	M	43	SER	0	-0.009	-0.011	18.277	0.009	0.009	0.000	0.000	0.000	0.000
30	M	44	LEU	0	-0.035	-0.025	17.444	0.507	0.507	0.000	0.000	0.000	0.000
31	M	45	LYS	1	0.818	0.916	21.326	-10.654	-10.654	0.000	0.000	0.000	0.000
32	M	46	PHE	0	0.025	-0.001	21.311	0.199	0.199	0.000	0.000	0.000	0.000
33	M	47	ILE	0	0.014	-0.005	26.493	-0.355	-0.355	0.000	0.000	0.000	0.000
34	M	48	ALA	0	0.017	0.022	29.585	0.181	0.181	0.000	0.000	0.000	0.000
35	M	49	THR	0	-0.056	-0.037	30.464	-0.223	-0.223	0.000	0.000	0.000	0.000
36	M	50	THR	0	0.031	0.019	33.003	-0.212	-0.212	0.000	0.000	0.000	0.000
37	M	51	GLY	0	-0.001	-0.011	35.283	-0.255	-0.255	0.000	0.000	0.000	0.000
38	M	52	LYS	1	0.798	0.893	36.032	-7.818	-7.818	0.000	0.000	0.000	0.000
39	M	53	LEU	0	-0.004	0.001	31.078	-0.001	-0.001	0.000	0.000	0.000	0.000
40	M	54	PRO	0	-0.041	0.012	33.968	-0.215	-0.215	0.000	0.000	0.000	0.000
41	M	55	VAL	0	0.034	-0.003	33.296	0.191	0.191	0.000	0.000	0.000	0.000
42	M	56	PRO	0	0.034	0.026	34.196	0.117	0.117	0.000	0.000	0.000	0.000
43	M	57	TRP	0	0.085	0.011	27.868	0.338	0.338	0.000	0.000	0.000	0.000
44	M	58	PRO	0	0.019	0.001	29.207	0.337	0.337	0.000	0.000	0.000	0.000
45	M	59	THR	0	-0.045	-0.024	28.662	0.269	0.269	0.000	0.000	0.000	0.000
46	M	60	LEU	0	0.044	0.023	27.507	0.135	0.135	0.000	0.000	0.000	0.000
47	M	61	VAL	0	0.028	0.030	23.701	0.392	0.392	0.000	0.000	0.000	0.000
48	M	62	THR	0	-0.030	-0.039	22.761	0.474	0.474	0.000	0.000	0.000	0.000
49	M	63	THR	0	-0.091	-0.052	22.122	0.434	0.434	0.000	0.000	0.000	0.000
50	M	64	LEU	0	0.033	0.033	21.980	0.373	0.373	0.000	0.000	0.000	0.000
51	M	65	ALA	0	-0.018	-0.027	18.112	0.615	0.615	0.000	0.000	0.000	0.000
52	M	68	VAL	0	0.070	0.030	13.288	0.281	0.281	0.000	0.000	0.000	0.000
53	M	69	GLN	0	-0.019	-0.018	13.525	-0.148	-0.148	0.000	0.000	0.000	0.000
54	M	70	CYS	0	-0.002	0.024	8.483	-0.300	-0.300	0.000	0.000	0.000	0.000
55	M	71	PHE	0	0.090	0.045	8.448	1.817	1.817	0.000	0.000	0.000	0.000
56	M	72	SER	0	-0.060	-0.021	10.527	-1.096	-1.096	0.000	0.000	0.000	0.000
57	M	73	ARG	1	0.960	0.991	9.620	-17.130	-17.130	0.000	0.000	0.000	0.000
58	M	74	TYR	0	0.018	-0.007	7.686	-2.609	-2.609	0.000	0.000	0.000	0.000
59	M	75	PRO	0	-0.035	-0.021	10.494	0.836	0.836	0.000	0.000	0.000	0.000
60	M	76	ASP	-1	-0.825	-0.928	12.419	24.177	24.177	0.000	0.000	0.000	0.000
61	M	77	HIS	0	-0.004	-0.011	13.611	1.195	1.195	0.000	0.000	0.000	0.000
62	M	78	MET	0	-0.062	-0.028	13.480	-1.030	-1.030	0.000	0.000	0.000	0.000
63	M	79	LYS	1	0.859	0.967	8.762	-28.314	-28.314	0.000	0.000	0.000	0.000
64	M	80	ARG	1	1.006	1.014	8.694	-19.937	-19.937	0.000	0.000	0.000	0.000
65	M	96	ARG	1	0.849	0.912	20.216	-12.443	-12.443	0.000	0.000	0.000	0.000
66	M	97	THR	0	-0.065	-0.034	25.663	-0.302	-0.302	0.000	0.000	0.000	0.000
67	M	98	ILE	0	-0.017	-0.021	26.408	0.121	0.121	0.000	0.000	0.000	0.000
68	M	99	TYR	0	0.030	0.017	30.346	-0.286	-0.286	0.000	0.000	0.000	0.000
69	M	100	PHE	0	-0.021	-0.009	31.421	0.107	0.107	0.000	0.000	0.000	0.000
70	M	101	LYS	1	0.947	1.003	35.336	-7.491	-7.491	0.000	0.000	0.000	0.000
71	M	102	CYS	0	-0.141	-0.097	37.614	-0.129	-0.129	0.000	0.000	0.000	0.000
72	M	103	ASP	-1	-0.826	-0.934	38.394	7.272	7.272	0.000	0.000	0.000	0.000
73	M	104	GLY	0	0.118	0.084	37.830	-0.116	-0.116	0.000	0.000	0.000	0.000
74	M	105	THR	0	-0.082	-0.043	34.240	0.242	0.242	0.000	0.000	0.000	0.000
75	M	106	TYR	0	0.010	-0.002	29.552	-0.108	-0.108	0.000	0.000	0.000	0.000
76	M	107	LYS	1	0.928	0.968	29.589	-8.351	-8.351	0.000	0.000	0.000	0.000
77	M	108	THR	0	0.006	0.000	24.700	-0.005	-0.005	0.000	0.000	0.000	0.000
78	M	109	ARG	1	0.857	0.914	23.327	-11.475	-11.475	0.000	0.000	0.000	0.000
79	M	110	ALA	0	0.007	-0.007	20.068	-0.184	-0.184	0.000	0.000	0.000	0.000
80	M	111	GLU	-1	-0.862	-0.932	17.740	14.174	14.174	0.000	0.000	0.000	0.000
81	M	112	VAL	0	0.023	0.024	12.672	0.184	0.184	0.000	0.000	0.000	0.000
82	M	113	LYS	1	0.801	0.892	13.327	-14.441	-14.441	0.000	0.000	0.000	0.000
83	M	114	PHE	0	-0.043	-0.010	13.820	-0.123	-0.123	0.000	0.000	0.000	0.000
84	M	115	GLU	-1	-0.869	-0.961	7.452	30.384	30.384	0.000	0.000	0.000	0.000
85	M	116	GLY	0	-0.035	-0.009	9.319	1.526	1.526	0.000	0.000	0.000	0.000
86	M	117	ASP	-1	-0.916	-0.960	11.840	17.460	17.460	0.000	0.000	0.000	0.000
87	M	118	THR	0	-0.039	0.001	12.086	1.099	1.099	0.000	0.000	0.000	0.000
88	M	119	LEU	0	-0.015	0.005	9.858	-0.046	-0.046	0.000	0.000	0.000	0.000
89	M	120	VAL	0	-0.024	-0.029	12.941	-1.046	-1.046	0.000	0.000	0.000	0.000
90	M	121	ASN	0	0.030	0.007	16.024	0.982	0.982	0.000	0.000	0.000	0.000
91	M	122	ARG	1	0.914	0.979	18.212	-13.585	-13.585	0.000	0.000	0.000	0.000
92	M	123	ILE	0	-0.005	-0.014	20.980	0.172	0.172	0.000	0.000	0.000	0.000
93	M	124	GLU	-1	-0.789	-0.862	23.579	10.133	10.133	0.000	0.000	0.000	0.000
94	M	125	LEU	0	-0.007	-0.016	26.983	0.084	0.084	0.000	0.000	0.000	0.000
95	M	126	LYS	1	0.886	0.943	29.509	-9.746	-9.746	0.000	0.000	0.000	0.000
96	M	127	GLY	0	0.009	-0.003	32.859	0.119	0.119	0.000	0.000	0.000	0.000
97	M	128	ILE	0	-0.063	-0.039	34.889	-0.183	-0.183	0.000	0.000	0.000	0.000
98	M	129	ASP	-1	-0.845	-0.939	37.916	7.580	7.580	0.000	0.000	0.000	0.000
99	M	130	PHE	0	-0.010	0.010	34.529	0.002	0.002	0.000	0.000	0.000	0.000
100	M	131	LYS	1	0.851	0.912	40.619	-6.424	-6.424	0.000	0.000	0.000	0.000
101	M	132	GLU	-1	-0.849	-0.938	43.588	6.365	6.365	0.000	0.000	0.000	0.000
102	M	133	ASP	-1	-0.845	-0.884	44.811	6.569	6.569	0.000	0.000	0.000	0.000
103	M	134	GLY	0	0.043	0.018	42.741	0.158	0.158	0.000	0.000	0.000	0.000
104	M	135	ASN	0	-0.010	-0.029	40.533	-0.215	-0.215	0.000	0.000	0.000	0.000
105	M	136	ILE	0	-0.028	0.005	35.620	0.116	0.116	0.000	0.000	0.000	0.000
106	M	137	LEU	0	-0.012	-0.003	38.331	0.088	0.088	0.000	0.000	0.000	0.000
107	M	138	GLY	0	0.030	0.023	40.677	-0.085	-0.085	0.000	0.000	0.000	0.000
108	M	139	HIS	0	-0.159	-0.078	38.936	0.081	0.081	0.000	0.000	0.000	0.000
109	M	140	LYS	1	0.907	0.945	40.107	-6.717	-6.717	0.000	0.000	0.000	0.000
110	M	141	LEU	0	-0.056	-0.016	34.236	0.052	0.052	0.000	0.000	0.000	0.000
111	M	142	GLU	-1	-0.798	-0.883	35.817	7.946	7.946	0.000	0.000	0.000	0.000
112	M	143	TYR	0	-0.082	-0.048	32.995	0.261	0.261	0.000	0.000	0.000	0.000
113	M	144	ASN	0	0.004	-0.023	30.722	-0.012	-0.012	0.000	0.000	0.000	0.000
114	M	145	PHE	0	-0.020	0.001	25.152	-0.167	-0.167	0.000	0.000	0.000	0.000
115	M	146	ASN	0	-0.009	-0.012	28.379	0.114	0.114	0.000	0.000	0.000	0.000
116	M	147	SER	0	-0.065	-0.055	24.453	0.290	0.290	0.000	0.000	0.000	0.000
117	M	148	HIS	0	0.073	0.043	24.525	-0.679	-0.679	0.000	0.000	0.000	0.000
118	M	149	LYS	1	0.923	0.968	22.481	-10.104	-10.104	0.000	0.000	0.000	0.000
119	M	150	VAL	0	-0.016	-0.009	19.492	-0.397	-0.397	0.000	0.000	0.000	0.000
120	M	151	TYR	0	0.034	0.025	20.017	0.475	0.475	0.000	0.000	0.000	0.000
121	M	152	ILE	0	0.030	0.014	15.462	-0.177	-0.177	0.000	0.000	0.000	0.000
122	M	153	THR	0	-0.020	-0.008	19.420	-0.262	-0.262	0.000	0.000	0.000	0.000
123	M	154	ALA	0	0.039	0.019	19.163	0.255	0.255	0.000	0.000	0.000	0.000
124	M	155	ASP	-1	-0.800	-0.906	20.000	11.290	11.290	0.000	0.000	0.000	0.000
125	M	156	LYS	1	1.002	0.978	21.618	-12.084	-12.084	0.000	0.000	0.000	0.000
126	M	157	GLN	0	-0.030	0.027	22.807	0.039	0.039	0.000	0.000	0.000	0.000
127	M	158	ASN	0	0.004	-0.026	21.975	-0.311	-0.311	0.000	0.000	0.000	0.000
128	M	159	ASN	0	-0.072	-0.019	19.407	0.458	0.458	0.000	0.000	0.000	0.000
129	M	160	GLY	0	0.054	0.019	17.293	0.802	0.802	0.000	0.000	0.000	0.000
130	M	161	ILE	0	-0.040	-0.012	14.669	0.001	0.001	0.000	0.000	0.000	0.000
131	M	162	LYS	1	0.825	0.911	18.745	-11.705	-11.705	0.000	0.000	0.000	0.000
132	M	163	ALA	0	0.010	-0.007	19.935	0.416	0.416	0.000	0.000	0.000	0.000
133	M	164	ASN	0	-0.006	0.005	22.031	-0.263	-0.263	0.000	0.000	0.000	0.000
134	M	165	PHE	0	-0.007	-0.012	22.269	0.242	0.242	0.000	0.000	0.000	0.000
135	M	166	THR	0	-0.008	0.004	26.472	-0.210	-0.210	0.000	0.000	0.000	0.000
136	M	167	ILE	0	-0.028	0.004	25.455	0.110	0.110	0.000	0.000	0.000	0.000
137	M	168	ARG	1	0.946	0.959	29.488	-8.758	-8.758	0.000	0.000	0.000	0.000
138	M	169	HIS	0	-0.011	0.002	29.844	0.175	0.175	0.000	0.000	0.000	0.000
139	M	170	ASN	0	0.059	0.028	33.683	-0.110	-0.110	0.000	0.000	0.000	0.000
140	M	171	VAL	0	-0.038	-0.014	36.248	0.065	0.065	0.000	0.000	0.000	0.000
141	M	172	GLU	-1	-0.897	-0.957	39.477	7.222	7.222	0.000	0.000	0.000	0.000
142	M	173	ASP	-1	-0.953	-0.969	41.704	6.552	6.552	0.000	0.000	0.000	0.000
143	M	174	GLY	0	-0.017	-0.005	42.161	-0.127	-0.127	0.000	0.000	0.000	0.000
144	M	175	SER	0	-0.061	-0.018	42.113	0.098	0.098	0.000	0.000	0.000	0.000
145	M	176	VAL	0	0.001	-0.023	36.136	0.171	0.171	0.000	0.000	0.000	0.000
146	M	177	GLN	0	0.027	0.023	36.610	-0.254	-0.254	0.000	0.000	0.000	0.000
147	M	178	LEU	0	-0.032	-0.041	33.138	0.186	0.186	0.000	0.000	0.000	0.000
148	M	179	ALA	0	0.063	0.028	30.881	-0.138	-0.138	0.000	0.000	0.000	0.000
149	M	180	ASP	-1	-0.885	-0.918	30.283	9.085	9.085	0.000	0.000	0.000	0.000
150	M	181	HIS	0	0.006	0.012	25.208	0.217	0.217	0.000	0.000	0.000	0.000
151	M	182	TYR	0	-0.049	-0.031	27.042	0.167	0.167	0.000	0.000	0.000	0.000
152	M	183	GLN	0	0.055	0.029	18.602	-0.189	-0.189	0.000	0.000	0.000	0.000
153	M	201	LEU	0	0.002	-0.019	14.421	0.154	0.154	0.000	0.000	0.000	0.000
154	M	202	SER	0	-0.065	-0.010	18.081	-0.792	-0.792	0.000	0.000	0.000	0.000
155	M	203	THR	0	0.002	-0.030	18.857	0.485	0.485	0.000	0.000	0.000	0.000
156	M	204	GLN	0	-0.006	0.009	20.693	-0.398	-0.398	0.000	0.000	0.000	0.000
157	M	205	THR	0	-0.013	-0.025	21.596	0.428	0.428	0.000	0.000	0.000	0.000
158	M	206	ILE	0	0.009	0.012	23.944	-0.431	-0.431	0.000	0.000	0.000	0.000
159	M	207	LEU	0	-0.021	0.004	25.734	0.287	0.287	0.000	0.000	0.000	0.000
160	M	208	SER	0	-0.026	-0.012	27.853	-0.261	-0.261	0.000	0.000	0.000	0.000
161	M	209	LYS	1	0.982	0.978	29.983	-8.000	-8.000	0.000	0.000	0.000	0.000
162	M	210	ASP	-1	-0.790	-0.879	30.801	9.365	9.365	0.000	0.000	0.000	0.000
163	M	211	LEU	0	-0.017	-0.053	32.684	-0.159	-0.159	0.000	0.000	0.000	0.000
164	M	212	ASN	0	-0.087	-0.024	34.558	-0.210	-0.210	0.000	0.000	0.000	0.000
165	M	213	GLU	-1	-0.748	-0.831	31.582	9.224	9.224	0.000	0.000	0.000	0.000
166	M	214	LYS	1	0.936	0.946	35.908	-7.112	-7.112	0.000	0.000	0.000	0.000
167	M	215	ARG	1	0.861	0.927	31.826	-9.200	-9.200	0.000	0.000	0.000	0.000
168	M	216	ASP	-1	-0.722	-0.828	34.825	8.441	8.441	0.000	0.000	0.000	0.000
169	M	217	HIS	0	-0.023	-0.017	30.549	0.312	0.312	0.000	0.000	0.000	0.000
170	M	218	MET	0	0.001	0.015	26.451	-0.067	-0.067	0.000	0.000	0.000	0.000
171	M	219	VAL	0	0.009	0.027	25.842	0.338	0.338	0.000	0.000	0.000	0.000
172	M	220	LEU	0	-0.055	-0.037	21.560	-0.288	-0.288	0.000	0.000	0.000	0.000
173	M	221	LEU	0	0.042	0.019	21.378	0.521	0.521	0.000	0.000	0.000	0.000
174	M	222	GLU	-1	-0.855	-0.917	18.758	12.800	12.800	0.000	0.000	0.000	0.000
175	M	223	TYR	0	-0.002	0.012	17.365	0.875	0.875	0.000	0.000	0.000	0.000
176	M	224	VAL	0	0.000	-0.005	15.440	-0.675	-0.675	0.000	0.000	0.000	0.000
177	M	225	THR	0	-0.003	-0.003	14.632	1.077	1.077	0.000	0.000	0.000	0.000
178	M	226	ALA	0	0.031	0.025	13.889	-0.754	-0.754	0.000	0.000	0.000	0.000
179	M	227	ALA	0	0.016	-0.018	15.731	0.123	0.123	0.000	0.000	0.000	0.000
180	M	228	GLY	0	0.005	0.004	18.545	-0.038	-0.038	0.000	0.000	0.000	0.000
181	M	229	ILE	0	-0.010	-0.007	16.910	-0.405	-0.405	0.000	0.000	0.000	0.000
182	M	230	THR	0	0.004	0.013	19.515	0.467	0.467	0.000	0.000	0.000	0.000

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