FMO DATABASE

FMODB ID: MN9LZ

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2382200.740523
FMO2-HF: Nuclear repulsion	2301352.467123
FMO2-HF: Total energy	-80848.2734
FMO2-MP2: Total energy	-81084.019248

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.
-21.439	-10.979	18.397	-7.454	-21.403	-0.053

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 : -0.017 / q_NPA : 0.020

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	0.001	0.013	2.779	-2.346	0.991	0.424	-1.913	-1.849	-0.004
4	A	4	ILE	0	-0.039	-0.022	4.845	0.293	0.419	-0.001	-0.014	-0.111	0.000
5	A	5	VAL	0	0.048	0.031	8.053	0.077	0.077	0.000	0.000	0.000	0.000
6	A	6	VAL	0	-0.042	-0.023	10.859	0.105	0.105	0.000	0.000	0.000	0.000
7	A	7	THR	0	0.054	0.034	13.825	-0.033	-0.033	0.000	0.000	0.000	0.000
8	A	8	THR	0	0.043	0.026	17.098	0.026	0.026	0.000	0.000	0.000	0.000
9	A	9	PRO	0	-0.024	-0.029	19.383	0.011	0.011	0.000	0.000	0.000	0.000
10	A	10	THR	0	0.068	0.032	22.023	0.020	0.020	0.000	0.000	0.000	0.000
11	A	11	PHE	0	0.010	0.011	23.550	-0.023	-0.023	0.000	0.000	0.000	0.000
12	A	12	PHE	0	-0.024	-0.002	20.633	0.015	0.015	0.000	0.000	0.000	0.000
13	A	13	VAL	0	0.031	0.002	25.823	-0.012	-0.012	0.000	0.000	0.000	0.000
14	A	14	GLU	-1	-0.912	-0.961	25.415	-0.277	-0.277	0.000	0.000	0.000	0.000
15	A	15	GLU	-1	-0.763	-0.856	21.009	-0.309	-0.309	0.000	0.000	0.000	0.000
16	A	16	ASP	-1	-0.787	-0.894	21.555	-0.308	-0.308	0.000	0.000	0.000	0.000
17	A	17	LYS	1	0.858	0.913	22.515	0.248	0.248	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.016	0.023	17.992	-0.039	-0.039	0.000	0.000	0.000	0.000
19	A	19	ILE	0	0.007	-0.005	17.605	-0.064	-0.064	0.000	0.000	0.000	0.000
20	A	20	THR	0	-0.041	-0.033	17.629	-0.057	-0.057	0.000	0.000	0.000	0.000
21	A	21	ALA	0	0.005	0.007	18.920	-0.038	-0.038	0.000	0.000	0.000	0.000
22	A	22	LEU	0	0.014	0.009	13.257	-0.066	-0.066	0.000	0.000	0.000	0.000
23	A	23	PHE	0	-0.039	-0.029	14.127	-0.120	-0.120	0.000	0.000	0.000	0.000
24	A	24	GLU	-1	-0.965	-0.983	15.376	-0.536	-0.536	0.000	0.000	0.000	0.000
25	A	25	GLU	-1	-0.831	-0.888	14.210	-0.822	-0.822	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.026	-0.022	11.805	-0.195	-0.195	0.000	0.000	0.000	0.000
27	A	27	LEU	0	-0.040	-0.010	9.581	-0.341	-0.341	0.000	0.000	0.000	0.000
28	A	28	ASP	-1	-0.910	-0.967	6.544	-2.970	-2.970	0.000	0.000	0.000	0.000
29	A	29	ILE	0	-0.017	-0.027	9.431	0.293	0.293	0.000	0.000	0.000	0.000
30	A	30	LEU	0	0.029	0.023	11.019	-0.075	-0.075	0.000	0.000	0.000	0.000
31	A	31	HIS	0	0.006	0.003	12.436	0.093	0.093	0.000	0.000	0.000	0.000
32	A	32	LEU	0	0.009	-0.001	15.205	-0.013	-0.013	0.000	0.000	0.000	0.000
33	A	33	ARG	1	0.941	0.965	17.868	0.132	0.132	0.000	0.000	0.000	0.000
34	A	34	LYS	1	0.751	0.850	20.118	0.219	0.219	0.000	0.000	0.000	0.000
35	A	35	PRO	0	-0.036	-0.024	22.230	0.013	0.013	0.000	0.000	0.000	0.000
36	A	36	GLU	-1	-0.905	-0.939	25.221	-0.040	-0.040	0.000	0.000	0.000	0.000
37	A	37	THR	0	0.000	-0.005	27.590	-0.010	-0.010	0.000	0.000	0.000	0.000
38	A	38	PRO	0	-0.005	0.001	29.504	0.003	0.003	0.000	0.000	0.000	0.000
39	A	39	ALA	0	0.085	0.048	29.642	-0.010	-0.010	0.000	0.000	0.000	0.000
40	A	40	MET	0	0.030	0.019	29.869	-0.014	-0.014	0.000	0.000	0.000	0.000
41	A	41	TYR	0	-0.029	-0.029	28.852	-0.007	-0.007	0.000	0.000	0.000	0.000
42	A	42	SER	0	0.028	0.006	25.705	-0.019	-0.019	0.000	0.000	0.000	0.000
43	A	43	GLU	-1	-0.825	-0.882	26.326	-0.121	-0.121	0.000	0.000	0.000	0.000
44	A	44	ARG	1	0.909	0.966	28.653	0.139	0.139	0.000	0.000	0.000	0.000
45	A	45	LEU	0	-0.002	0.011	21.831	-0.008	-0.008	0.000	0.000	0.000	0.000
46	A	46	LEU	0	0.019	-0.010	22.248	-0.022	-0.022	0.000	0.000	0.000	0.000
47	A	47	THR	0	-0.052	-0.043	25.078	-0.007	-0.007	0.000	0.000	0.000	0.000
48	A	48	LEU	0	-0.057	-0.017	26.849	0.001	0.001	0.000	0.000	0.000	0.000
49	A	49	ILE	0	-0.037	0.014	20.407	-0.019	-0.019	0.000	0.000	0.000	0.000
50	A	50	PRO	0	0.044	0.019	22.590	0.018	0.018	0.000	0.000	0.000	0.000
51	A	51	GLU	-1	-0.846	-0.922	22.715	-0.222	-0.222	0.000	0.000	0.000	0.000
52	A	52	LYS	1	0.865	0.941	20.908	0.412	0.412	0.000	0.000	0.000	0.000
53	A	53	TYR	0	-0.012	-0.023	18.113	-0.031	-0.031	0.000	0.000	0.000	0.000
54	A	54	HIS	1	0.850	0.909	18.496	0.227	0.227	0.000	0.000	0.000	0.000
55	A	55	ARG	1	0.961	1.003	17.338	0.322	0.322	0.000	0.000	0.000	0.000
56	A	56	ARG	1	0.857	0.933	10.662	0.934	0.934	0.000	0.000	0.000	0.000
57	A	57	ILE	0	0.012	0.013	14.530	-0.064	-0.064	0.000	0.000	0.000	0.000
58	A	58	VAL	0	0.007	0.019	14.545	0.047	0.047	0.000	0.000	0.000	0.000
59	A	59	THR	0	0.000	0.002	17.376	-0.027	-0.027	0.000	0.000	0.000	0.000
60	A	60	HIS	0	-0.014	-0.018	16.886	0.021	0.021	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.739	-0.868	21.259	-0.061	-0.061	0.000	0.000	0.000	0.000
62	A	62	HIS	0	-0.027	-0.019	24.871	-0.004	-0.004	0.000	0.000	0.000	0.000
63	A	63	PHE	0	0.046	0.008	22.531	-0.012	-0.012	0.000	0.000	0.000	0.000
64	A	64	TYR	0	0.007	-0.013	25.995	0.000	0.000	0.000	0.000	0.000	0.000
65	A	65	LEU	0	-0.002	-0.008	25.556	-0.006	-0.006	0.000	0.000	0.000	0.000
66	A	66	LYS	1	0.761	0.896	22.076	0.044	0.044	0.000	0.000	0.000	0.000
67	A	67	GLU	-1	-0.788	-0.893	24.529	-0.070	-0.070	0.000	0.000	0.000	0.000
68	A	68	GLU	-1	-0.974	-0.961	27.165	-0.092	-0.092	0.000	0.000	0.000	0.000
69	A	69	PHE	0	-0.013	-0.025	25.419	-0.011	-0.011	0.000	0.000	0.000	0.000
70	A	70	ASN	0	-0.025	-0.009	23.609	-0.017	-0.017	0.000	0.000	0.000	0.000
71	A	71	LEU	0	-0.046	-0.015	20.667	-0.027	-0.027	0.000	0.000	0.000	0.000
72	A	72	MET	0	-0.059	-0.020	13.043	-0.019	-0.019	0.000	0.000	0.000	0.000
73	A	73	GLY	0	0.017	-0.009	18.422	0.034	0.034	0.000	0.000	0.000	0.000
74	A	74	ILE	0	-0.035	-0.007	19.359	-0.028	-0.028	0.000	0.000	0.000	0.000
75	A	75	HIS	1	0.814	0.902	14.171	-0.103	-0.103	0.000	0.000	0.000	0.000
76	A	76	LEU	0	0.011	0.015	18.478	-0.017	-0.017	0.000	0.000	0.000	0.000
77	A	77	ASN	0	-0.089	-0.075	19.980	0.018	0.018	0.000	0.000	0.000	0.000
78	A	78	ALA	0	0.027	0.003	22.218	-0.005	-0.005	0.000	0.000	0.000	0.000
79	A	79	ARG	1	0.853	0.936	22.249	0.024	0.024	0.000	0.000	0.000	0.000
80	A	80	ASN	0	-0.038	-0.013	24.690	-0.012	-0.012	0.000	0.000	0.000	0.000
81	A	81	PRO	0	0.021	0.014	24.448	0.006	0.006	0.000	0.000	0.000	0.000
82	A	82	SER	0	0.018	0.003	25.562	0.015	0.015	0.000	0.000	0.000	0.000
83	A	83	GLU	-1	-0.901	-0.949	23.596	0.070	0.070	0.000	0.000	0.000	0.000
84	A	84	PRO	0	-0.051	-0.028	25.877	0.000	0.000	0.000	0.000	0.000	0.000
85	A	85	HIS	0	0.004	-0.014	28.904	0.005	0.005	0.000	0.000	0.000	0.000
86	A	86	ASP	-1	-0.917	-0.945	30.467	0.036	0.036	0.000	0.000	0.000	0.000
87	A	87	TYR	0	-0.058	-0.041	20.677	-0.022	-0.022	0.000	0.000	0.000	0.000
88	A	88	ALA	0	0.052	0.020	25.075	0.014	0.014	0.000	0.000	0.000	0.000
89	A	89	GLY	0	-0.023	-0.023	21.587	-0.023	-0.023	0.000	0.000	0.000	0.000
90	A	90	HIS	0	-0.008	0.015	12.980	-0.006	-0.006	0.000	0.000	0.000	0.000
91	A	91	VAL	0	0.084	0.065	17.860	-0.026	-0.026	0.000	0.000	0.000	0.000
92	A	92	SER	0	-0.013	-0.005	14.140	0.033	0.033	0.000	0.000	0.000	0.000
93	A	93	CYS	0	-0.007	0.004	15.470	-0.029	-0.029	0.000	0.000	0.000	0.000
94	A	94	SER	0	0.020	0.007	14.949	0.059	0.059	0.000	0.000	0.000	0.000
95	A	95	CYS	0	-0.060	0.002	15.258	-0.039	-0.039	0.000	0.000	0.000	0.000
96	A	96	HIS	0	-0.044	-0.041	15.619	0.019	0.019	0.000	0.000	0.000	0.000
97	A	97	SER	0	0.080	0.036	17.157	-0.019	-0.019	0.000	0.000	0.000	0.000
98	A	98	VAL	0	0.062	0.027	15.580	0.036	0.036	0.000	0.000	0.000	0.000
99	A	99	GLU	-1	-0.772	-0.861	17.260	0.374	0.374	0.000	0.000	0.000	0.000
100	A	100	GLU	-1	-0.806	-0.895	18.731	0.278	0.278	0.000	0.000	0.000	0.000
101	A	101	VAL	0	0.016	-0.001	12.976	-0.014	-0.014	0.000	0.000	0.000	0.000
102	A	102	LYS	1	0.860	0.919	16.139	-0.359	-0.359	0.000	0.000	0.000	0.000
103	A	103	ASN	0	-0.109	-0.059	18.097	0.001	0.001	0.000	0.000	0.000	0.000
104	A	104	ARG	1	0.880	0.903	18.246	-0.328	-0.328	0.000	0.000	0.000	0.000
105	A	105	LYS	1	0.828	0.913	12.713	-0.975	-0.975	0.000	0.000	0.000	0.000
106	A	106	HIS	0	-0.035	-0.025	15.646	-0.006	-0.006	0.000	0.000	0.000	0.000
107	A	107	PHE	0	-0.056	-0.018	17.696	-0.030	-0.030	0.000	0.000	0.000	0.000
108	A	108	TYR	0	0.053	0.029	15.904	-0.033	-0.033	0.000	0.000	0.000	0.000
109	A	109	ASP	-1	-0.826	-0.900	13.981	0.194	0.194	0.000	0.000	0.000	0.000
110	A	110	TYR	0	-0.019	-0.050	9.893	0.049	0.049	0.000	0.000	0.000	0.000
111	A	111	VAL	0	-0.031	-0.012	11.244	-0.119	-0.119	0.000	0.000	0.000	0.000
112	A	112	PHE	0	-0.020	-0.011	10.535	0.166	0.166	0.000	0.000	0.000	0.000
113	A	113	MET	0	0.005	0.019	10.488	0.017	0.017	0.000	0.000	0.000	0.000
114	A	114	SER	0	-0.010	0.017	10.943	0.005	0.005	0.000	0.000	0.000	0.000
115	A	115	PRO	0	-0.017	-0.015	13.260	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.012	-0.017	8.056	0.018	0.018	0.000	0.000	0.000	0.000
117	A	117	TYR	0	-0.099	-0.076	7.026	-0.048	-0.048	0.000	0.000	0.000	0.000
118	A	127	SER	0	0.034	0.029	15.578	-0.002	-0.002	0.000	0.000	0.000	0.000
119	A	128	THR	0	-0.049	-0.050	16.354	-0.026	-0.026	0.000	0.000	0.000	0.000
120	A	129	TYR	0	-0.055	0.002	13.779	0.045	0.045	0.000	0.000	0.000	0.000
121	A	130	THR	0	0.030	0.010	16.338	-0.058	-0.058	0.000	0.000	0.000	0.000
122	A	131	ALA	0	0.032	0.000	13.301	0.062	0.062	0.000	0.000	0.000	0.000
123	A	132	GLU	-1	-0.847	-0.913	14.297	0.485	0.485	0.000	0.000	0.000	0.000
124	A	133	GLU	-1	-0.845	-0.928	16.440	0.457	0.457	0.000	0.000	0.000	0.000
125	A	134	LEU	0	-0.019	-0.012	10.085	0.044	0.044	0.000	0.000	0.000	0.000
126	A	135	ARG	1	0.937	0.959	13.279	-0.424	-0.424	0.000	0.000	0.000	0.000
127	A	136	GLU	-1	-0.902	-0.933	14.464	0.614	0.614	0.000	0.000	0.000	0.000
128	A	137	ALA	0	-0.007	-0.008	14.372	-0.003	-0.003	0.000	0.000	0.000	0.000
129	A	138	GLN	0	-0.004	-0.005	9.725	-0.163	-0.163	0.000	0.000	0.000	0.000
130	A	139	LYS	1	0.791	0.877	12.853	-0.606	-0.606	0.000	0.000	0.000	0.000
131	A	140	ALA	0	-0.043	-0.014	15.461	-0.039	-0.039	0.000	0.000	0.000	0.000
132	A	141	LYS	1	0.913	0.953	13.473	-1.075	-1.075	0.000	0.000	0.000	0.000
133	A	142	ILE	0	0.002	0.013	13.808	0.011	0.011	0.000	0.000	0.000	0.000
134	A	143	ILE	0	-0.009	0.007	7.954	-0.084	-0.084	0.000	0.000	0.000	0.000
135	A	144	ASP	-1	-0.755	-0.879	8.669	1.229	1.229	0.000	0.000	0.000	0.000
136	A	145	SER	0	0.001	-0.017	5.982	0.184	0.184	0.000	0.000	0.000	0.000
137	A	146	LYS	1	0.844	0.939	7.039	-0.714	-0.714	0.000	0.000	0.000	0.000
138	A	147	VAL	0	-0.032	-0.007	7.928	-0.270	-0.270	0.000	0.000	0.000	0.000
139	A	148	MET	0	-0.050	-0.009	6.113	0.584	0.584	0.000	0.000	0.000	0.000
140	A	149	ALA	0	0.030	0.027	5.258	-0.603	-0.603	0.000	0.000	0.000	0.000
141	A	150	LEU	0	0.027	-0.005	7.103	-0.262	-0.262	0.000	0.000	0.000	0.000
142	A	151	GLY	0	0.018	-0.011	9.367	0.033	0.033	0.000	0.000	0.000	0.000
143	A	152	GLY	0	0.037	0.015	10.390	0.041	0.041	0.000	0.000	0.000	0.000
144	A	153	ILE	0	-0.029	0.006	4.714	-0.051	0.033	-0.001	-0.002	-0.080	0.000
145	A	154	ASN	0	-0.032	-0.047	7.269	-0.002	-0.002	0.000	0.000	0.000	0.000
146	A	155	GLU	-1	-0.780	-0.889	6.911	-1.019	-1.019	0.000	0.000	0.000	0.000
147	A	156	ASP	-1	-0.892	-0.917	8.854	-0.506	-0.506	0.000	0.000	0.000	0.000
148	A	157	ASN	0	-0.009	-0.004	6.962	-0.131	-0.131	0.000	0.000	0.000	0.000
149	A	158	LEU	0	0.009	0.009	2.526	-0.686	-0.485	1.987	-0.318	-1.870	-0.002
150	A	159	LEU	0	-0.002	-0.024	2.862	-2.329	-1.090	0.455	-0.738	-0.956	-0.008
151	A	160	GLU	-1	-0.843	-0.883	4.940	0.891	0.967	-0.001	-0.003	-0.071	0.000
152	A	161	ILE	0	0.008	0.002	2.556	-0.321	0.204	1.774	-0.510	-1.789	-0.002
153	A	162	LYS	1	0.853	0.905	2.443	-1.753	-0.403	4.793	-1.731	-4.413	-0.002
154	A	163	ASP	-1	-0.876	-0.931	3.898	1.802	0.629	0.117	1.402	-0.345	0.000
155	A	164	PHE	0	-0.064	-0.027	6.864	-0.288	-0.288	0.000	0.000	0.000	0.000
156	A	165	GLY	0	-0.021	-0.014	6.243	-0.403	-0.403	0.000	0.000	0.000	0.000
157	A	166	PHE	0	-0.037	-0.021	4.119	-0.985	-0.542	0.027	-0.100	-0.372	0.000
158	A	167	GLY	0	0.005	0.007	3.168	-0.285	1.684	0.256	-0.878	-1.347	-0.007
159	A	168	GLY	0	-0.038	-0.025	2.169	-3.845	-2.831	2.750	-1.743	-2.020	-0.004
160	A	169	ALA	0	0.008	0.009	2.495	2.869	1.356	3.127	1.196	-2.811	-0.003
161	A	170	VAL	0	-0.033	-0.012	4.315	-1.351	-1.411	0.015	0.092	-0.047	0.001
162	A	171	VAL	0	0.022	0.008	6.344	0.021	0.021	0.000	0.000	0.000	0.000
163	A	172	LEU	0	-0.006	-0.011	9.089	0.041	0.041	0.000	0.000	0.000	0.000
164	A	173	GLY	0	0.036	0.013	12.810	-0.033	-0.033	0.000	0.000	0.000	0.000
165	A	174	ASP	-1	-0.796	-0.901	10.428	-0.818	-0.818	0.000	0.000	0.000	0.000
166	A	175	LEU	0	-0.015	0.002	10.648	-0.059	-0.059	0.000	0.000	0.000	0.000
167	A	176	TRP	0	0.025	-0.024	13.161	0.023	0.023	0.000	0.000	0.000	0.000
168	A	177	ASN	0	-0.027	-0.012	16.374	0.031	0.031	0.000	0.000	0.000	0.000
169	A	178	LYS	1	0.781	0.909	13.655	0.640	0.640	0.000	0.000	0.000	0.000
170	A	179	PHE	0	-0.010	-0.013	18.273	-0.006	-0.006	0.000	0.000	0.000	0.000
171	A	180	ASP	-1	-0.888	-0.919	21.126	-0.235	-0.235	0.000	0.000	0.000	0.000
172	A	181	ALA	0	0.006	-0.013	24.473	0.006	0.006	0.000	0.000	0.000	0.000
173	A	182	CYS	0	-0.096	-0.065	26.945	0.014	0.014	0.000	0.000	0.000	0.000
174	A	183	LEU	0	-0.017	0.012	27.648	0.015	0.015	0.000	0.000	0.000	0.000
175	A	184	ASP	-1	-0.842	-0.901	23.885	-0.298	-0.298	0.000	0.000	0.000	0.000
176	A	185	GLN	0	-0.073	-0.050	27.072	0.010	0.010	0.000	0.000	0.000	0.000
177	A	186	ASN	0	-0.020	-0.020	24.302	-0.023	-0.023	0.000	0.000	0.000	0.000
178	A	187	TYR	0	0.098	0.041	20.362	0.008	0.008	0.000	0.000	0.000	0.000
179	A	188	LEU	0	0.005	0.005	19.894	-0.049	-0.049	0.000	0.000	0.000	0.000
180	A	189	ALA	0	0.076	0.047	18.738	-0.060	-0.060	0.000	0.000	0.000	0.000
181	A	190	VAL	0	-0.001	0.004	15.398	-0.065	-0.065	0.000	0.000	0.000	0.000
182	A	191	ILE	0	-0.030	-0.016	14.766	-0.108	-0.108	0.000	0.000	0.000	0.000
183	A	192	GLU	-1	-0.939	-0.989	14.850	-0.616	-0.616	0.000	0.000	0.000	0.000
184	A	193	HIS	0	-0.062	-0.040	10.906	-0.051	-0.051	0.000	0.000	0.000	0.000
185	A	194	PHE	0	0.017	0.005	8.963	-0.196	-0.196	0.000	0.000	0.000	0.000
186	A	195	LYS	1	0.836	0.904	9.794	0.483	0.483	0.000	0.000	0.000	0.000
187	A	196	LYS	1	0.771	0.880	10.626	0.598	0.598	0.000	0.000	0.000	0.000
188	A	197	LEU	0	0.018	0.000	6.289	-0.194	-0.194	0.000	0.000	0.000	0.000
189	A	198	LYS	1	0.846	0.909	5.776	2.530	2.530	0.000	0.000	0.000	0.000
190	A	199	LYS	1	0.944	0.985	6.583	0.402	0.402	0.000	0.000	0.000	0.000
191	A	200	LEU	0	-0.017	-0.013	5.716	0.154	0.154	0.000	0.000	0.000	0.000
192	A	201	ALA	0	0.018	0.015	2.831	-0.634	0.574	0.359	-0.420	-1.147	0.001
193	A	202	ASP	-1	-0.848	-0.910	2.261	-10.007	-8.483	2.317	-1.767	-2.073	-0.023
194	A	203	LEU	0	-0.042	-0.012	4.483	1.250	1.360	-0.001	-0.007	-0.102	0.000
195	A	204	GLU	-1	-0.937	-0.962	6.189	2.785	2.785	0.000	0.000	0.000	0.000
196	A	205	HIS	0	-0.015	0.003	7.074	0.412	0.412	0.000	0.000	0.000	0.000
197	A	206	HIS	1	0.902	0.941	8.126	-1.801	-1.801	0.000	0.000	0.000	0.000
198	A	207	HIS	0	-0.007	0.015	10.266	-0.032	-0.032	0.000	0.000	0.000	0.000

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