FMO DATABASE

FMODB ID: 98MR2

Calculation Name: 3CEU-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3CEU

Chain ID: A

ChEMBL ID:

UniProt ID: Q8AA18

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	198
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2380993.588569
FMO2-HF: Nuclear repulsion	2300146.820229
FMO2-HF: Total energy	-80846.76834
FMO2-MP2: Total energy	-81082.54947

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(A:1:MET)

Summations of interaction energy for fragment #1(A:1: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.
-24.569	-14.938	18.303	-6.446	-21.484	-0.054

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.026 / q_NPA : 0.011

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	A	3	LEU	0	0.012	0.017	2.811	-2.573	0.675	0.361	-1.852	-1.757	-0.004
4	A	4	ILE	0	-0.040	-0.025	4.931	0.483	0.602	-0.001	-0.012	-0.106	0.000
5	A	5	VAL	0	0.056	0.036	8.102	0.072	0.072	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.042	-0.024	10.880	0.121	0.121	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.064	0.039	13.805	-0.032	-0.032	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.042	0.024	17.109	0.022	0.022	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.023	-0.026	19.394	0.012	0.012	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.070	0.033	21.999	0.023	0.023	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.003	0.010	23.575	-0.025	-0.025	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.020	-0.004	20.778	0.017	0.017	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.038	0.010	25.901	-0.013	-0.013	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.915	-0.969	25.290	-0.302	-0.302	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.773	-0.858	21.273	-0.354	-0.354	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.822	-0.942	21.652	-0.352	-0.352	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.904	0.975	22.615	0.265	0.265	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.021	0.020	18.127	-0.042	-0.042	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.006	-0.006	17.498	-0.071	-0.071	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.050	-0.046	17.733	-0.063	-0.063	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.021	0.021	19.032	-0.043	-0.043	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.002	0.003	13.596	-0.073	-0.073	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.032	-0.028	14.314	-0.135	-0.135	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.977	-0.991	15.488	-0.604	-0.604	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.868	-0.929	14.260	-0.880	-0.880	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.071	-0.056	11.778	-0.234	-0.234	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.010	0.007	9.827	-0.352	-0.352	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.917	-0.952	6.659	-3.444	-3.444	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.033	-0.038	9.506	0.347	0.347	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.031	0.023	11.083	-0.093	-0.093	0.000	0.000	0.000	0.000
31	A	31	HIS	0	-0.013	-0.034	12.446	0.106	0.106	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.009	-0.003	15.238	-0.014	-0.014	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.930	0.963	17.839	0.176	0.176	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.745	0.839	20.062	0.264	0.264	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.034	-0.020	22.217	0.017	0.017	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.925	-0.942	25.149	-0.058	-0.058	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.004	-0.007	27.413	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	PRO	0	0.001	0.007	29.459	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.068	0.035	29.679	-0.011	-0.011	0.000	0.000	0.000	0.000
40	A	40	MET	0	0.042	0.034	29.914	-0.016	-0.016	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.015	-0.022	28.886	-0.008	-0.008	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.036	0.009	25.759	-0.021	-0.021	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.859	-0.925	26.384	-0.148	-0.148	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.879	0.951	28.719	0.162	0.162	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.001	0.016	22.118	-0.007	-0.007	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.026	-0.017	22.537	-0.025	-0.025	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.053	-0.043	25.146	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.072	-0.021	26.790	0.004	0.004	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.057	0.016	21.012	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.027	0.001	22.603	0.018	0.018	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.836	-0.924	22.799	-0.255	-0.255	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.890	0.956	20.723	0.444	0.444	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.007	-0.015	17.652	-0.041	-0.041	0.000	0.000	0.000	0.000
54	A	54	HIS	1	0.873	0.924	18.566	0.259	0.259	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.945	0.995	16.972	0.369	0.369	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.895	0.946	10.931	0.961	0.961	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.023	0.020	14.583	-0.078	-0.078	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.003	0.016	14.448	0.055	0.055	0.000	0.000	0.000	0.000
59	A	59	THR	0	-0.003	-0.003	17.387	-0.031	-0.031	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.007	0.004	16.607	0.020	0.020	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.783	-0.894	21.263	-0.099	-0.099	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.030	-0.021	24.881	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.050	0.011	22.415	-0.013	-0.013	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.034	0.021	26.001	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.006	-0.003	25.606	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.847	0.946	21.510	0.080	0.080	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.880	-0.952	24.525	-0.097	-0.097	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.969	-0.950	27.130	-0.115	-0.115	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.005	-0.026	25.433	-0.012	-0.012	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.025	-0.004	22.867	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.050	-0.013	20.740	-0.031	-0.031	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.053	-0.020	13.245	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	73	GLY	0	-0.013	-0.026	18.378	0.041	0.041	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.022	0.002	19.344	-0.033	-0.033	0.000	0.000	0.000	0.000
75	A	75	HIS	1	0.801	0.896	14.351	-0.044	-0.044	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.029	0.022	18.487	-0.019	-0.019	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.094	-0.078	19.996	0.017	0.017	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.008	-0.010	22.242	-0.004	-0.004	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.941	0.984	22.181	0.042	0.042	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.009	0.006	24.633	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.013	0.007	24.461	0.004	0.004	0.000	0.000	0.000	0.000
82	A	82	SER	0	-0.006	-0.012	25.563	0.014	0.014	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.892	-0.938	23.902	0.050	0.050	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.047	-0.025	25.759	0.001	0.001	0.000	0.000	0.000	0.000
85	A	85	HIS	0	0.014	-0.018	28.883	0.007	0.007	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.919	-0.945	30.422	0.030	0.030	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.061	-0.046	20.604	-0.026	-0.026	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.052	0.030	25.058	0.015	0.015	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.037	-0.030	21.553	-0.024	-0.024	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.008	0.017	12.842	0.002	0.002	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.097	0.071	17.795	-0.029	-0.029	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.005	0.009	14.114	0.033	0.033	0.000	0.000	0.000	0.000
93	A	93	CYS	0	0.016	0.010	15.472	-0.030	-0.030	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.008	-0.010	14.956	0.053	0.053	0.000	0.000	0.000	0.000
95	A	95	CYS	0	-0.034	0.007	15.278	-0.021	-0.021	0.000	0.000	0.000	0.000
96	A	96	HIS	0	-0.041	-0.029	15.636	0.010	0.010	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.105	0.045	17.138	-0.014	-0.014	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.066	0.026	15.455	0.038	0.038	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.946	-0.974	17.180	0.333	0.333	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.860	-0.951	18.829	0.281	0.281	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.003	0.002	12.862	-0.012	-0.012	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.978	0.987	16.125	-0.419	-0.419	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.067	-0.030	18.067	0.006	0.006	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.958	0.954	18.236	-0.325	-0.325	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.884	0.973	12.688	-0.910	-0.910	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.064	-0.054	15.627	0.013	0.013	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.049	-0.002	17.640	-0.027	-0.027	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.037	0.022	15.768	-0.048	-0.048	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.825	-0.904	14.001	0.179	0.179	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.024	-0.063	9.849	0.048	0.048	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.045	-0.009	11.205	-0.126	-0.126	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.028	-0.009	10.527	0.165	0.165	0.000	0.000	0.000	0.000
113	A	113	MET	0	0.002	0.011	10.495	0.039	0.039	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.021	0.011	10.905	-0.009	-0.009	0.000	0.000	0.000	0.000
115	A	115	PRO	0	0.009	-0.016	13.230	0.006	0.006	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.007	-0.007	8.065	0.025	0.025	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.039	0.006	6.945	-0.034	-0.034	0.000	0.000	0.000	0.000
118	A	127	SER	0	-0.042	-0.036	15.556	0.018	0.018	0.000	0.000	0.000	0.000
119	A	128	THR	0	-0.002	-0.012	16.184	-0.028	-0.028	0.000	0.000	0.000	0.000
120	A	129	TYR	0	-0.046	0.016	13.554	0.038	0.038	0.000	0.000	0.000	0.000
121	A	130	THR	0	0.066	0.033	16.188	-0.057	-0.057	0.000	0.000	0.000	0.000
122	A	131	ALA	0	0.029	0.001	13.144	0.067	0.067	0.000	0.000	0.000	0.000
123	A	132	GLU	-1	-0.949	-0.981	14.150	0.483	0.483	0.000	0.000	0.000	0.000
124	A	133	GLU	-1	-0.850	-0.937	16.252	0.505	0.505	0.000	0.000	0.000	0.000
125	A	134	LEU	0	-0.009	-0.007	10.122	0.043	0.043	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.989	0.995	12.956	-0.542	-0.542	0.000	0.000	0.000	0.000
127	A	136	GLU	-1	-0.918	-0.944	14.307	0.630	0.630	0.000	0.000	0.000	0.000
128	A	137	ALA	0	-0.015	-0.018	14.228	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	138	GLN	0	0.012	-0.009	10.240	-0.102	-0.102	0.000	0.000	0.000	0.000
130	A	139	LYS	1	0.802	0.899	12.824	-0.697	-0.697	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.046	-0.011	15.412	-0.043	-0.043	0.000	0.000	0.000	0.000
132	A	141	LYS	1	0.912	0.946	13.418	-1.183	-1.183	0.000	0.000	0.000	0.000
133	A	142	ILE	0	-0.030	0.003	13.749	-0.004	-0.004	0.000	0.000	0.000	0.000
134	A	143	ILE	0	-0.007	0.021	7.522	-0.105	-0.105	0.000	0.000	0.000	0.000
135	A	144	ASP	-1	-0.776	-0.907	8.617	1.362	1.362	0.000	0.000	0.000	0.000
136	A	145	SER	0	0.008	-0.019	5.897	0.202	0.202	0.000	0.000	0.000	0.000
137	A	146	LYS	1	0.843	0.966	6.955	-0.783	-0.783	0.000	0.000	0.000	0.000
138	A	147	VAL	0	-0.028	0.000	7.634	-0.316	-0.316	0.000	0.000	0.000	0.000
139	A	148	MET	0	-0.047	-0.014	6.078	0.593	0.593	0.000	0.000	0.000	0.000
140	A	149	ALA	0	0.033	0.026	5.243	-0.572	-0.572	0.000	0.000	0.000	0.000
141	A	150	LEU	0	0.041	-0.001	7.131	-0.342	-0.342	0.000	0.000	0.000	0.000
142	A	151	GLY	0	0.016	-0.008	9.402	0.058	0.058	0.000	0.000	0.000	0.000
143	A	152	GLY	0	0.034	0.007	10.435	0.050	0.050	0.000	0.000	0.000	0.000
144	A	153	ILE	0	-0.031	0.002	4.783	-0.028	0.047	-0.001	-0.001	-0.072	0.000
145	A	154	ASN	0	0.022	0.003	7.369	-0.032	-0.032	0.000	0.000	0.000	0.000
146	A	155	GLU	-1	-0.859	-0.959	7.078	-1.009	-1.009	0.000	0.000	0.000	0.000
147	A	156	ASP	-1	-0.930	-0.952	9.034	-0.498	-0.498	0.000	0.000	0.000	0.000
148	A	157	ASN	0	-0.029	-0.003	6.994	-0.129	-0.129	0.000	0.000	0.000	0.000
149	A	158	LEU	0	0.003	0.003	2.294	-0.196	-0.518	2.541	-0.329	-1.889	-0.001
150	A	159	LEU	0	-0.005	-0.029	2.839	-2.330	-1.062	0.452	-0.749	-0.970	-0.008
151	A	160	GLU	-1	-0.882	-0.930	5.004	0.954	1.033	-0.001	-0.003	-0.074	0.000
152	A	161	ILE	0	-0.007	-0.003	2.537	-0.617	0.309	1.368	-0.449	-1.845	-0.001
153	A	162	LYS	1	0.898	0.934	2.300	-2.454	-1.512	5.570	-1.886	-4.626	0.000
154	A	163	ASP	-1	-0.920	-0.950	3.723	2.849	0.466	0.144	2.668	-0.428	0.000
155	A	164	PHE	0	-0.076	-0.046	6.643	-0.366	-0.366	0.000	0.000	0.000	0.000
156	A	165	GLY	0	-0.031	-0.011	6.196	-0.474	-0.474	0.000	0.000	0.000	0.000
157	A	166	PHE	0	-0.038	-0.018	3.939	-1.139	-0.621	0.051	-0.125	-0.444	0.000
158	A	167	GLY	0	0.005	0.003	3.133	-0.236	1.917	0.326	-0.987	-1.492	-0.008
159	A	168	GLY	0	-0.032	-0.023	2.215	-3.992	-2.857	2.550	-1.660	-2.025	-0.005
160	A	169	ALA	0	0.007	0.010	2.504	2.689	1.634	2.420	1.165	-2.530	-0.003
161	A	170	VAL	0	-0.020	-0.006	4.151	-1.273	-1.265	0.009	0.018	-0.036	0.000
162	A	171	VAL	0	0.021	0.009	6.386	0.080	0.080	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.014	-0.018	9.083	0.049	0.049	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.025	0.002	12.819	-0.027	-0.027	0.000	0.000	0.000	0.000
165	A	174	ASP	-1	-0.831	-0.913	10.520	-0.891	-0.891	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.013	0.007	10.671	-0.055	-0.055	0.000	0.000	0.000	0.000
167	A	176	TRP	0	0.001	-0.042	13.276	0.033	0.033	0.000	0.000	0.000	0.000
168	A	177	ASN	0	-0.018	-0.003	16.449	0.046	0.046	0.000	0.000	0.000	0.000
169	A	178	LYS	1	0.825	0.933	13.943	0.697	0.697	0.000	0.000	0.000	0.000
170	A	179	PHE	0	-0.007	-0.013	18.414	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	180	ASP	-1	-0.884	-0.914	21.261	-0.278	-0.278	0.000	0.000	0.000	0.000
172	A	181	ALA	0	0.016	-0.010	24.592	0.008	0.008	0.000	0.000	0.000	0.000
173	A	182	CYS	0	-0.100	-0.064	27.062	0.015	0.015	0.000	0.000	0.000	0.000
174	A	183	LEU	0	-0.020	0.008	27.841	0.016	0.016	0.000	0.000	0.000	0.000
175	A	184	ASP	-1	-0.840	-0.902	24.126	-0.320	-0.320	0.000	0.000	0.000	0.000
176	A	185	GLN	0	-0.062	-0.046	27.234	0.011	0.011	0.000	0.000	0.000	0.000
177	A	186	ASN	0	-0.028	-0.023	24.474	-0.027	-0.027	0.000	0.000	0.000	0.000
178	A	187	TYR	0	0.098	0.044	20.654	-0.007	-0.007	0.000	0.000	0.000	0.000
179	A	188	LEU	0	0.001	0.003	20.080	-0.056	-0.056	0.000	0.000	0.000	0.000
180	A	189	ALA	0	0.060	0.042	18.950	-0.065	-0.065	0.000	0.000	0.000	0.000
181	A	190	VAL	0	0.003	0.006	15.513	-0.069	-0.069	0.000	0.000	0.000	0.000
182	A	191	ILE	0	-0.020	-0.011	14.957	-0.117	-0.117	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.942	-0.993	15.070	-0.659	-0.659	0.000	0.000	0.000	0.000
184	A	193	HIS	0	-0.083	-0.056	11.198	-0.053	-0.053	0.000	0.000	0.000	0.000
185	A	194	PHE	0	0.031	0.018	9.479	-0.200	-0.200	0.000	0.000	0.000	0.000
186	A	195	LYS	1	0.895	0.957	10.021	0.498	0.498	0.000	0.000	0.000	0.000
187	A	196	LYS	1	0.881	0.956	10.674	0.616	0.616	0.000	0.000	0.000	0.000
188	A	197	LEU	0	0.015	-0.003	6.478	-0.193	-0.193	0.000	0.000	0.000	0.000
189	A	198	LYS	1	0.897	0.955	6.031	1.490	1.490	0.000	0.000	0.000	0.000
190	A	199	LYS	1	0.928	0.980	6.571	0.424	0.424	0.000	0.000	0.000	0.000
191	A	200	LEU	0	-0.012	-0.011	5.584	0.190	0.190	0.000	0.000	0.000	0.000
192	A	201	ALA	0	0.002	0.009	2.906	-0.313	0.832	0.280	-0.380	-1.045	0.000
193	A	202	ASP	-1	-0.883	-0.952	2.273	-11.531	-9.863	2.235	-1.858	-2.045	-0.024
194	A	203	LEU	0	-0.076	-0.033	4.476	1.414	1.521	-0.001	-0.006	-0.100	0.000
195	A	204	GLU	-1	-0.945	-0.970	6.227	2.641	2.641	0.000	0.000	0.000	0.000
196	A	205	HIS	0	-0.014	0.002	7.097	0.462	0.462	0.000	0.000	0.000	0.000
197	A	206	HIS	1	0.914	0.939	8.161	-2.044	-2.044	0.000	0.000	0.000	0.000
198	A	207	HIS	0	-0.012	0.015	10.297	-0.081	-0.081	0.000	0.000	0.000	0.000

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