FMO DATABASE

FMODB ID: MVLLZ

Calculation Name: 5DMX-E-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 5DMX

Chain ID: E

ChEMBL ID:

UniProt ID: B2I1J3

Base Structure: X-ray

Registration Date: 2023-06-22

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	203
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2157742.893949
FMO2-HF: Nuclear repulsion	2081673.310579
FMO2-HF: Total energy	-76069.58337
FMO2-MP2: Total energy	-76292.973962

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(E:4:ALA)

Summations of interaction energy for fragment #1(E:4:ALA)

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.
-11.216	-5.603	2.87	-3.209	-5.275	-0.011

Interaction energy analysis for fragmet #1(E:4:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.015

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	E	6	LYS	1	0.797	0.892	2.367	-4.310	-2.326	1.160	-1.326	-1.818	0.002
4	E	7	PHE	0	0.028	0.008	2.366	-1.061	-0.097	0.655	-0.421	-1.198	0.001
5	E	8	GLY	0	0.039	0.036	5.514	0.048	0.048	0.000	0.000	0.000	0.000
6	E	9	LYS	1	0.831	0.899	6.934	0.098	0.098	0.000	0.000	0.000	0.000
7	E	10	VAL	0	-0.001	0.000	6.737	0.157	0.157	0.000	0.000	0.000	0.000
8	E	11	ALA	0	0.022	0.020	9.654	-0.056	-0.056	0.000	0.000	0.000	0.000
9	E	12	VAL	0	-0.007	-0.012	11.475	0.029	0.029	0.000	0.000	0.000	0.000
10	E	13	LEU	0	-0.030	-0.016	13.829	0.026	0.026	0.000	0.000	0.000	0.000
11	E	14	LEU	0	-0.017	-0.013	17.446	0.005	0.005	0.000	0.000	0.000	0.000
12	E	15	GLY	0	0.040	0.013	19.676	0.008	0.008	0.000	0.000	0.000	0.000
13	E	16	GLY	0	-0.015	-0.011	23.337	0.014	0.014	0.000	0.000	0.000	0.000
14	E	17	LYS	1	0.916	0.934	25.255	0.098	0.098	0.000	0.000	0.000	0.000
15	E	18	SER	0	-0.120	-0.052	27.471	0.007	0.007	0.000	0.000	0.000	0.000
16	E	19	ALA	0	0.028	0.003	30.022	-0.004	-0.004	0.000	0.000	0.000	0.000
17	E	20	GLU	-1	-0.884	-0.953	27.498	-0.110	-0.110	0.000	0.000	0.000	0.000
18	E	21	ARG	1	0.825	0.900	25.314	0.160	0.160	0.000	0.000	0.000	0.000
19	E	22	ALA	0	0.027	0.001	25.324	-0.015	-0.015	0.000	0.000	0.000	0.000
20	E	23	VAL	0	0.032	0.012	24.523	-0.011	-0.011	0.000	0.000	0.000	0.000
21	E	24	SER	0	0.005	0.003	21.402	-0.017	-0.017	0.000	0.000	0.000	0.000
22	E	25	LEU	0	0.004	0.002	20.738	-0.025	-0.025	0.000	0.000	0.000	0.000
23	E	26	ASP	-1	-0.901	-0.936	20.511	-0.245	-0.245	0.000	0.000	0.000	0.000
24	E	27	SER	0	-0.090	-0.077	19.189	-0.027	-0.027	0.000	0.000	0.000	0.000
25	E	28	GLY	0	0.031	-0.001	16.663	-0.031	-0.031	0.000	0.000	0.000	0.000
26	E	29	GLN	0	-0.038	-0.022	15.479	-0.057	-0.057	0.000	0.000	0.000	0.000
27	E	30	ALA	0	-0.006	0.013	15.587	-0.052	-0.052	0.000	0.000	0.000	0.000
28	E	31	VAL	0	-0.001	-0.007	11.863	-0.060	-0.060	0.000	0.000	0.000	0.000
29	E	32	LEU	0	-0.001	-0.002	11.168	-0.125	-0.125	0.000	0.000	0.000	0.000
30	E	33	ASP	-1	-0.876	-0.939	10.831	-0.689	-0.689	0.000	0.000	0.000	0.000
31	E	34	ALA	0	-0.037	-0.022	10.911	-0.112	-0.112	0.000	0.000	0.000	0.000
32	E	35	LEU	0	-0.022	-0.008	6.574	-0.174	-0.174	0.000	0.000	0.000	0.000
33	E	36	LEU	0	-0.004	0.002	6.137	-0.538	-0.538	0.000	0.000	0.000	0.000
34	E	37	ARG	1	0.819	0.902	7.280	0.471	0.471	0.000	0.000	0.000	0.000
35	E	38	SER	0	-0.065	-0.024	4.763	0.111	0.154	-0.001	-0.004	-0.039	0.000
36	E	39	GLY	0	-0.038	-0.013	3.208	-2.418	-1.245	0.151	-0.539	-0.785	-0.004
37	E	40	VAL	0	-0.025	-0.011	2.811	-3.442	-2.066	0.883	-0.978	-1.281	-0.010
38	E	41	GLN	0	-0.012	-0.009	3.574	0.910	0.983	0.022	0.059	-0.154	0.000
39	E	42	ALA	0	0.002	0.001	6.819	0.331	0.331	0.000	0.000	0.000	0.000
40	E	43	GLU	-1	-0.786	-0.854	9.000	-0.484	-0.484	0.000	0.000	0.000	0.000
41	E	44	ALA	0	0.003	0.016	12.798	0.033	0.033	0.000	0.000	0.000	0.000
42	E	45	PHE	0	0.002	-0.013	15.832	0.023	0.023	0.000	0.000	0.000	0.000
43	E	46	ASP	-1	-0.679	-0.820	18.189	-0.188	-0.188	0.000	0.000	0.000	0.000
44	E	47	PRO	0	-0.031	-0.027	21.110	0.016	0.016	0.000	0.000	0.000	0.000
45	E	48	GLN	0	-0.169	-0.075	23.687	0.022	0.022	0.000	0.000	0.000	0.000
46	E	49	ASP	-1	-0.884	-0.937	24.615	-0.166	-0.166	0.000	0.000	0.000	0.000
47	E	50	ARG	1	0.829	0.910	17.548	0.273	0.273	0.000	0.000	0.000	0.000
48	E	51	SER	0	0.028	0.023	24.294	0.005	0.005	0.000	0.000	0.000	0.000
49	E	52	VAL	0	0.060	0.003	22.723	-0.009	-0.009	0.000	0.000	0.000	0.000
50	E	53	THR	0	-0.033	-0.022	22.571	-0.002	-0.002	0.000	0.000	0.000	0.000
51	E	54	GLU	-1	-0.859	-0.916	21.061	-0.178	-0.178	0.000	0.000	0.000	0.000
52	E	55	LEU	0	0.004	-0.006	17.617	-0.021	-0.021	0.000	0.000	0.000	0.000
53	E	56	VAL	0	0.013	0.006	17.643	-0.010	-0.010	0.000	0.000	0.000	0.000
54	E	57	ASN	0	-0.125	-0.061	17.374	0.025	0.025	0.000	0.000	0.000	0.000
55	E	58	TYR	0	-0.087	-0.050	12.484	-0.012	-0.012	0.000	0.000	0.000	0.000
56	E	59	ASP	-1	-0.811	-0.893	10.510	-0.170	-0.170	0.000	0.000	0.000	0.000
57	E	60	ARG	1	0.809	0.890	7.802	0.092	0.092	0.000	0.000	0.000	0.000
58	E	61	ALA	0	-0.006	0.001	12.221	-0.075	-0.075	0.000	0.000	0.000	0.000
59	E	62	PHE	0	0.017	0.006	10.451	0.040	0.040	0.000	0.000	0.000	0.000
60	E	63	ILE	0	-0.027	-0.015	13.203	-0.017	-0.017	0.000	0.000	0.000	0.000
61	E	64	VAL	0	0.015	-0.009	16.354	0.009	0.009	0.000	0.000	0.000	0.000
62	E	65	LEU	0	-0.015	0.039	18.410	0.002	0.002	0.000	0.000	0.000	0.000
63	E	66	HIS	0	0.043	0.027	21.243	-0.002	-0.002	0.000	0.000	0.000	0.000
64	E	67	GLY	0	0.107	0.073	24.773	0.001	0.001	0.000	0.000	0.000	0.000
65	E	68	ARG	1	0.923	0.950	27.480	0.087	0.087	0.000	0.000	0.000	0.000
66	E	69	GLY	0	-0.083	-0.055	27.070	-0.009	-0.009	0.000	0.000	0.000	0.000
67	E	70	GLY	0	0.029	0.012	23.566	-0.002	-0.002	0.000	0.000	0.000	0.000
68	E	71	GLU	-1	-0.755	-0.878	23.693	-0.106	-0.106	0.000	0.000	0.000	0.000
69	E	72	ASP	-1	-0.789	-0.901	25.779	-0.072	-0.072	0.000	0.000	0.000	0.000
70	E	73	GLY	0	0.031	0.015	26.177	0.009	0.009	0.000	0.000	0.000	0.000
71	E	74	GLN	0	-0.069	-0.030	26.481	0.000	0.000	0.000	0.000	0.000	0.000
72	E	75	ILE	0	0.003	0.006	21.106	0.004	0.004	0.000	0.000	0.000	0.000
73	E	76	GLN	0	0.039	0.012	21.533	0.000	0.000	0.000	0.000	0.000	0.000
74	E	77	GLY	0	0.024	0.017	22.942	0.010	0.010	0.000	0.000	0.000	0.000
75	E	78	VAL	0	-0.064	-0.040	22.388	0.007	0.007	0.000	0.000	0.000	0.000
76	E	79	LEU	0	0.007	0.000	17.586	-0.001	-0.001	0.000	0.000	0.000	0.000
77	E	80	GLU	-1	-0.835	-0.882	20.843	0.012	0.012	0.000	0.000	0.000	0.000
78	E	81	TRP	0	-0.064	-0.038	22.922	0.012	0.012	0.000	0.000	0.000	0.000
79	E	82	LEU	0	-0.064	-0.031	20.745	0.004	0.004	0.000	0.000	0.000	0.000
80	E	83	ASN	0	-0.085	-0.028	20.325	0.013	0.013	0.000	0.000	0.000	0.000
81	E	84	ILE	0	-0.002	0.025	15.095	0.012	0.012	0.000	0.000	0.000	0.000
82	E	85	PRO	0	0.027	0.019	13.275	-0.013	-0.013	0.000	0.000	0.000	0.000
83	E	86	TYR	0	-0.078	-0.101	14.478	-0.055	-0.055	0.000	0.000	0.000	0.000
84	E	87	THR	0	0.013	0.025	12.877	0.010	0.010	0.000	0.000	0.000	0.000
85	E	88	GLY	0	-0.020	-0.009	15.422	-0.006	-0.006	0.000	0.000	0.000	0.000
86	E	89	THR	0	-0.012	0.013	18.583	0.023	0.023	0.000	0.000	0.000	0.000
87	E	90	GLY	0	0.150	0.081	22.111	-0.009	-0.009	0.000	0.000	0.000	0.000
88	E	91	VAL	0	0.002	-0.013	23.504	-0.008	-0.008	0.000	0.000	0.000	0.000
89	E	92	GLN	0	-0.002	-0.005	26.532	-0.002	-0.002	0.000	0.000	0.000	0.000
90	E	93	GLY	0	0.084	0.031	27.235	-0.003	-0.003	0.000	0.000	0.000	0.000
91	E	94	SER	0	-0.052	-0.034	24.627	-0.008	-0.008	0.000	0.000	0.000	0.000
92	E	95	ALA	0	-0.007	0.006	27.071	-0.004	-0.004	0.000	0.000	0.000	0.000
93	E	96	ILE	0	-0.089	-0.027	30.439	0.000	0.000	0.000	0.000	0.000	0.000
94	E	97	GLY	0	0.045	-0.002	29.419	-0.001	-0.001	0.000	0.000	0.000	0.000
95	E	98	MET	0	-0.035	0.010	29.538	-0.005	-0.005	0.000	0.000	0.000	0.000
96	E	99	ASP	-1	-0.808	-0.898	31.373	-0.037	-0.037	0.000	0.000	0.000	0.000
97	E	100	LYS	1	0.861	0.910	34.871	0.062	0.062	0.000	0.000	0.000	0.000
98	E	101	VAL	0	-0.030	-0.010	36.842	0.003	0.003	0.000	0.000	0.000	0.000
99	E	102	LYS	1	0.887	0.937	36.121	0.033	0.033	0.000	0.000	0.000	0.000
100	E	103	THR	0	0.011	0.006	32.713	0.003	0.003	0.000	0.000	0.000	0.000
101	E	104	LYS	1	0.906	0.959	35.673	0.035	0.035	0.000	0.000	0.000	0.000
102	E	105	GLN	0	-0.027	-0.017	39.068	0.002	0.002	0.000	0.000	0.000	0.000
103	E	106	ILE	0	-0.002	0.008	33.910	0.003	0.003	0.000	0.000	0.000	0.000
104	E	107	TRP	0	-0.027	-0.001	32.318	0.002	0.002	0.000	0.000	0.000	0.000
105	E	108	GLN	0	-0.008	-0.014	38.077	0.003	0.003	0.000	0.000	0.000	0.000
106	E	109	GLY	0	-0.012	-0.009	41.093	0.002	0.002	0.000	0.000	0.000	0.000
107	E	110	SER	0	-0.041	-0.016	37.228	0.004	0.004	0.000	0.000	0.000	0.000
108	E	111	ASP	-1	-0.978	-0.984	39.361	0.004	0.004	0.000	0.000	0.000	0.000
109	E	112	LEU	0	-0.027	-0.005	35.261	0.000	0.000	0.000	0.000	0.000	0.000
110	E	113	PRO	0	-0.033	-0.003	38.994	-0.002	-0.002	0.000	0.000	0.000	0.000
111	E	114	THR	0	0.028	-0.011	39.698	-0.004	-0.004	0.000	0.000	0.000	0.000
112	E	115	ALA	0	-0.025	-0.003	41.667	0.002	0.002	0.000	0.000	0.000	0.000
113	E	116	PRO	0	0.025	0.001	44.093	-0.001	-0.001	0.000	0.000	0.000	0.000
114	E	117	TYR	0	-0.009	0.006	43.578	-0.002	-0.002	0.000	0.000	0.000	0.000
115	E	184	PHE	0	-0.038	-0.039	33.553	-0.001	-0.001	0.000	0.000	0.000	0.000
116	E	185	THR	0	-0.028	-0.003	28.246	-0.003	-0.003	0.000	0.000	0.000	0.000
117	E	186	ILE	0	0.031	0.027	27.438	-0.003	-0.003	0.000	0.000	0.000	0.000
118	E	187	SER	0	0.011	0.000	23.142	-0.005	-0.005	0.000	0.000	0.000	0.000
119	E	188	PHE	0	-0.036	-0.031	22.645	0.009	0.009	0.000	0.000	0.000	0.000
120	E	189	LEU	0	0.055	0.022	15.021	-0.021	-0.021	0.000	0.000	0.000	0.000
121	E	190	ASN	0	0.026	0.012	16.360	0.018	0.018	0.000	0.000	0.000	0.000
122	E	191	GLY	0	0.037	0.034	18.299	0.019	0.019	0.000	0.000	0.000	0.000
123	E	192	GLN	0	-0.045	-0.025	21.025	-0.001	-0.001	0.000	0.000	0.000	0.000
124	E	193	PRO	0	-0.066	-0.023	22.691	-0.013	-0.013	0.000	0.000	0.000	0.000
125	E	194	LEU	0	0.003	0.004	21.050	0.003	0.003	0.000	0.000	0.000	0.000
126	E	195	PRO	0	-0.004	-0.004	24.138	0.001	0.001	0.000	0.000	0.000	0.000
127	E	196	VAL	0	-0.028	-0.005	27.124	-0.009	-0.009	0.000	0.000	0.000	0.000
128	E	197	ILE	0	-0.026	-0.010	26.224	-0.002	-0.002	0.000	0.000	0.000	0.000
129	E	198	ARG	1	0.882	0.946	30.562	0.055	0.055	0.000	0.000	0.000	0.000
130	E	199	LEU	0	0.032	0.001	31.246	-0.006	-0.006	0.000	0.000	0.000	0.000
131	E	200	GLN	0	0.008	0.017	34.805	0.001	0.001	0.000	0.000	0.000	0.000
132	E	221	TYR	0	0.116	0.038	27.439	-0.005	-0.005	0.000	0.000	0.000	0.000
133	E	222	GLY	0	-0.106	-0.044	31.007	0.004	0.004	0.000	0.000	0.000	0.000
134	E	223	ILE	0	0.043	0.033	27.073	0.005	0.005	0.000	0.000	0.000	0.000
135	E	224	PRO	0	0.035	-0.005	31.276	-0.004	-0.004	0.000	0.000	0.000	0.000
136	E	225	CYS	0	0.023	0.045	33.001	0.000	0.000	0.000	0.000	0.000	0.000
137	E	226	GLY	0	0.122	0.117	34.691	0.002	0.002	0.000	0.000	0.000	0.000
138	E	227	LEU	0	-0.184	-0.168	36.380	0.003	0.003	0.000	0.000	0.000	0.000
139	E	228	SER	0	-0.034	-0.035	37.269	-0.002	-0.002	0.000	0.000	0.000	0.000
140	E	229	GLU	-1	-0.771	-0.876	33.116	-0.001	-0.001	0.000	0.000	0.000	0.000
141	E	230	THR	0	0.045	-0.011	34.766	0.000	0.000	0.000	0.000	0.000	0.000
142	E	231	GLU	-1	-0.869	-0.898	37.164	-0.008	-0.008	0.000	0.000	0.000	0.000
143	E	232	GLU	-1	-0.797	-0.892	30.402	-0.036	-0.036	0.000	0.000	0.000	0.000
144	E	233	LYS	1	0.865	0.904	30.656	-0.003	-0.003	0.000	0.000	0.000	0.000
145	E	234	LYS	1	0.832	0.912	33.497	0.007	0.007	0.000	0.000	0.000	0.000
146	E	235	LEU	0	0.008	0.002	33.733	0.001	0.001	0.000	0.000	0.000	0.000
147	E	236	GLN	0	0.014	0.003	27.802	-0.002	-0.002	0.000	0.000	0.000	0.000
148	E	237	ALA	0	0.015	0.012	30.652	0.001	0.001	0.000	0.000	0.000	0.000
149	E	238	LEU	0	-0.010	-0.001	32.523	0.002	0.002	0.000	0.000	0.000	0.000
150	E	239	CYS	0	-0.015	-0.012	30.437	-0.001	-0.001	0.000	0.000	0.000	0.000
151	E	240	LEU	0	0.018	0.012	26.546	-0.003	-0.003	0.000	0.000	0.000	0.000
152	E	241	ARG	1	0.930	0.973	29.574	-0.004	-0.004	0.000	0.000	0.000	0.000
153	E	242	ALA	0	0.012	0.000	32.299	0.001	0.001	0.000	0.000	0.000	0.000
154	E	243	PHE	0	-0.009	0.043	23.159	-0.004	-0.004	0.000	0.000	0.000	0.000
155	E	244	GLN	0	0.042	0.005	26.960	-0.001	-0.001	0.000	0.000	0.000	0.000
156	E	245	ALA	0	-0.047	-0.014	29.231	0.002	0.002	0.000	0.000	0.000	0.000
157	E	246	VAL	0	-0.040	-0.025	29.620	0.001	0.001	0.000	0.000	0.000	0.000
158	E	247	GLY	0	0.015	0.010	28.243	-0.002	-0.002	0.000	0.000	0.000	0.000
159	E	248	ALA	0	-0.067	-0.042	25.022	-0.003	-0.003	0.000	0.000	0.000	0.000
160	E	249	GLU	-1	-0.818	-0.876	20.336	0.044	0.044	0.000	0.000	0.000	0.000
161	E	250	GLY	0	-0.059	-0.091	20.139	-0.016	-0.016	0.000	0.000	0.000	0.000
162	E	251	TRP	0	-0.046	-0.044	17.095	0.002	0.002	0.000	0.000	0.000	0.000
163	E	252	GLY	0	0.062	0.025	19.399	-0.010	-0.010	0.000	0.000	0.000	0.000
164	E	253	ARG	1	0.819	0.888	22.896	0.090	0.090	0.000	0.000	0.000	0.000
165	E	254	ILE	0	0.011	0.027	26.129	0.000	0.000	0.000	0.000	0.000	0.000
166	E	268	GLU	-1	-0.825	-0.897	32.697	-0.059	-0.059	0.000	0.000	0.000	0.000
167	E	269	VAL	0	-0.025	-0.017	27.699	0.001	0.001	0.000	0.000	0.000	0.000
168	E	270	ASN	0	-0.061	-0.031	25.802	0.000	0.000	0.000	0.000	0.000	0.000
169	E	271	THR	0	0.020	-0.001	24.092	-0.002	-0.002	0.000	0.000	0.000	0.000
170	E	272	VAL	0	0.004	0.027	19.595	-0.002	-0.002	0.000	0.000	0.000	0.000
171	E	273	PRO	0	-0.033	-0.007	20.277	0.001	0.001	0.000	0.000	0.000	0.000
172	E	274	GLY	0	-0.002	0.003	20.819	-0.017	-0.017	0.000	0.000	0.000	0.000
173	E	275	MET	0	-0.028	-0.023	15.076	0.017	0.017	0.000	0.000	0.000	0.000
174	E	276	THR	0	0.043	0.036	18.949	-0.024	-0.024	0.000	0.000	0.000	0.000
175	E	277	SER	0	0.052	0.001	21.698	-0.001	-0.001	0.000	0.000	0.000	0.000
176	E	278	HIS	0	-0.035	-0.005	22.776	0.000	0.000	0.000	0.000	0.000	0.000
177	E	279	SER	0	-0.010	0.000	22.245	0.019	0.019	0.000	0.000	0.000	0.000
178	E	280	LEU	0	-0.032	-0.038	23.818	-0.003	-0.003	0.000	0.000	0.000	0.000
179	E	281	VAL	0	0.069	0.035	19.647	0.007	0.007	0.000	0.000	0.000	0.000
180	E	282	PRO	0	0.063	0.029	18.658	0.008	0.008	0.000	0.000	0.000	0.000
181	E	283	LYS	1	0.860	0.955	20.005	0.113	0.113	0.000	0.000	0.000	0.000
182	E	284	ALA	0	0.030	-0.003	23.100	0.004	0.004	0.000	0.000	0.000	0.000
183	E	285	ALA	0	0.038	0.028	17.846	0.012	0.012	0.000	0.000	0.000	0.000
184	E	286	LYS	1	0.993	0.999	19.348	0.192	0.192	0.000	0.000	0.000	0.000
185	E	287	ALA	0	-0.100	-0.047	20.276	0.008	0.008	0.000	0.000	0.000	0.000
186	E	288	VAL	0	-0.026	-0.016	20.627	0.014	0.014	0.000	0.000	0.000	0.000
187	E	289	GLY	0	-0.019	-0.008	19.177	0.013	0.013	0.000	0.000	0.000	0.000
188	E	290	TYR	0	0.004	0.017	13.201	0.000	0.000	0.000	0.000	0.000	0.000
189	E	291	SER	0	-0.075	-0.059	13.179	-0.029	-0.029	0.000	0.000	0.000	0.000
190	E	292	PHE	0	-0.007	-0.020	13.806	0.015	0.015	0.000	0.000	0.000	0.000
191	E	293	ASP	-1	-0.740	-0.878	9.545	-0.711	-0.711	0.000	0.000	0.000	0.000
192	E	294	GLU	-1	-0.814	-0.866	9.348	-0.334	-0.334	0.000	0.000	0.000	0.000
193	E	295	LEU	0	-0.046	-0.030	10.528	0.059	0.059	0.000	0.000	0.000	0.000
194	E	296	CYS	0	-0.033	-0.018	10.295	0.054	0.054	0.000	0.000	0.000	0.000
195	E	297	VAL	0	0.052	0.024	5.634	0.000	0.000	0.000	0.000	0.000	0.000
196	E	298	ALA	0	-0.002	-0.006	8.079	0.139	0.139	0.000	0.000	0.000	0.000
197	E	299	ILE	0	-0.048	-0.028	11.004	0.070	0.070	0.000	0.000	0.000	0.000
198	E	300	LEU	0	0.014	0.011	5.835	0.029	0.029	0.000	0.000	0.000	0.000
199	E	301	GLU	-1	-0.884	-0.925	7.535	0.633	0.633	0.000	0.000	0.000	0.000
200	E	302	GLN	0	0.017	0.018	9.997	0.056	0.056	0.000	0.000	0.000	0.000
201	E	303	THR	0	-0.056	-0.018	10.151	0.024	0.024	0.000	0.000	0.000	0.000
202	E	304	LEU	0	-0.057	-0.029	7.331	0.078	0.078	0.000	0.000	0.000	0.000
203	E	305	GLU	-1	-0.946	-0.958	11.762	0.186	0.186	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(E:4:ALA)