FMO DATABASE

FMODB ID: 2LNZR

Calculation Name: 3EVT-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 3EVT

Chain ID: A

ChEMBL ID:

UniProt ID: F9URQ7

Base Structure: X-ray

Registration Date: 2023-09-27

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	310
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3955289.486184
FMO2-HF: Nuclear repulsion	3838472.82358
FMO2-HF: Total energy	-116816.662604
FMO2-MP2: Total energy	-117160.186426

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:2:SER)

Summations of interaction energy for fragment #1(A:2:SER)

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.
-15.385	-6.091	3.221	-4.933	-7.582	-0.006

Interaction energy analysis for fragmet #1(A:2:SER)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.020 / q_NPA : 0.016

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	4	VAL	0	0.005	0.004	3.844	-1.824	0.462	-0.026	-1.281	-0.978	0.003
4	A	5	LEU	0	-0.036	-0.009	6.959	-0.014	-0.014	0.000	0.000	0.000	0.000
5	A	6	MET	0	-0.016	-0.012	10.014	-0.080	-0.080	0.000	0.000	0.000	0.000
6	A	7	ALA	0	0.002	0.006	12.751	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	8	GLN	0	-0.092	-0.041	15.800	-0.022	-0.022	0.000	0.000	0.000	0.000
8	A	9	ALA	0	0.027	0.012	16.805	0.008	0.008	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.026	0.010	15.825	-0.009	-0.009	0.000	0.000	0.000	0.000
10	A	11	LYS	1	0.825	0.896	18.932	-0.030	-0.030	0.000	0.000	0.000	0.000
11	A	12	PRO	0	0.030	0.011	19.164	0.001	0.001	0.000	0.000	0.000	0.000
12	A	13	GLU	-1	-0.759	-0.897	18.542	0.037	0.037	0.000	0.000	0.000	0.000
13	A	14	GLN	0	-0.052	-0.004	17.420	-0.002	-0.002	0.000	0.000	0.000	0.000
14	A	15	LEU	0	0.033	0.018	12.647	-0.012	-0.012	0.000	0.000	0.000	0.000
15	A	16	GLN	0	0.042	0.013	13.699	-0.034	-0.034	0.000	0.000	0.000	0.000
16	A	17	GLN	0	-0.015	0.002	14.683	-0.025	-0.025	0.000	0.000	0.000	0.000
17	A	18	LEU	0	-0.012	0.015	10.706	-0.023	-0.023	0.000	0.000	0.000	0.000
18	A	19	GLN	0	0.009	-0.006	10.020	-0.063	-0.063	0.000	0.000	0.000	0.000
19	A	20	THR	0	-0.050	-0.029	10.784	-0.051	-0.051	0.000	0.000	0.000	0.000
20	A	21	THR	0	-0.052	-0.026	12.375	-0.015	-0.015	0.000	0.000	0.000	0.000
21	A	22	TYR	0	-0.021	-0.021	7.177	0.016	0.016	0.000	0.000	0.000	0.000
22	A	23	PRO	0	0.015	0.020	7.645	-0.098	-0.098	0.000	0.000	0.000	0.000
23	A	24	ASP	-1	-0.924	-0.965	5.599	-1.195	-1.195	0.000	0.000	0.000	0.000
24	A	25	TRP	0	-0.016	-0.002	3.025	-2.143	0.373	1.081	-0.916	-2.681	-0.005
25	A	26	THR	0	-0.055	-0.027	3.804	0.540	1.400	0.001	-0.400	-0.462	0.001
26	A	27	PHE	0	0.002	-0.009	5.696	0.138	0.138	0.000	0.000	0.000	0.000
27	A	28	LYS	1	0.817	0.895	8.383	-1.032	-1.032	0.000	0.000	0.000	0.000
28	A	29	ASP	-1	-0.860	-0.927	10.150	0.247	0.247	0.000	0.000	0.000	0.000
29	A	30	ALA	0	0.006	-0.017	13.582	0.059	0.059	0.000	0.000	0.000	0.000
30	A	31	ALA	0	-0.044	-0.013	14.716	0.002	0.002	0.000	0.000	0.000	0.000
31	A	32	ALA	0	-0.018	-0.010	14.038	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	33	VAL	0	-0.068	-0.014	10.208	0.098	0.098	0.000	0.000	0.000	0.000
33	A	34	THR	0	0.013	-0.018	11.407	-0.105	-0.105	0.000	0.000	0.000	0.000
34	A	35	ALA	0	0.008	-0.023	11.572	0.088	0.088	0.000	0.000	0.000	0.000
35	A	36	ALA	0	-0.018	-0.004	10.935	-0.042	-0.042	0.000	0.000	0.000	0.000
36	A	37	ASP	-1	-0.753	-0.863	7.377	1.614	1.614	0.000	0.000	0.000	0.000
37	A	38	TYR	0	0.009	0.013	6.942	0.089	0.089	0.000	0.000	0.000	0.000
38	A	39	ASP	-1	-0.721	-0.808	7.670	0.067	0.067	0.000	0.000	0.000	0.000
39	A	40	GLN	0	-0.014	-0.011	3.119	-3.949	-2.458	0.173	-0.639	-1.026	0.004
40	A	41	ILE	0	-0.071	-0.034	3.106	-3.638	-2.483	0.096	-0.718	-0.533	-0.006
41	A	42	GLU	-1	-0.785	-0.871	2.043	-3.943	-3.043	1.897	-0.975	-1.822	-0.003
42	A	43	VAL	0	0.005	0.014	4.990	-0.090	-0.004	-0.001	-0.004	-0.080	0.000
43	A	44	MET	0	-0.051	-0.007	7.651	0.013	0.013	0.000	0.000	0.000	0.000
44	A	45	TYR	0	0.046	0.027	10.794	-0.058	-0.058	0.000	0.000	0.000	0.000
45	A	46	GLY	0	0.009	-0.006	13.383	0.006	0.006	0.000	0.000	0.000	0.000
46	A	47	ASN	0	-0.005	-0.012	15.387	0.020	0.020	0.000	0.000	0.000	0.000
47	A	48	HIS	0	0.113	0.043	15.593	0.008	0.008	0.000	0.000	0.000	0.000
48	A	49	PRO	0	0.001	-0.009	17.670	-0.014	-0.014	0.000	0.000	0.000	0.000
49	A	50	LEU	0	0.034	0.014	13.489	-0.016	-0.016	0.000	0.000	0.000	0.000
50	A	51	LEU	0	0.004	0.027	13.966	-0.006	-0.006	0.000	0.000	0.000	0.000
51	A	52	LYS	1	0.877	0.923	15.342	-0.122	-0.122	0.000	0.000	0.000	0.000
52	A	53	THR	0	0.007	0.007	15.702	-0.021	-0.021	0.000	0.000	0.000	0.000
53	A	54	ILE	0	0.015	-0.004	10.497	-0.006	-0.006	0.000	0.000	0.000	0.000
54	A	55	LEU	0	-0.010	-0.009	13.503	-0.036	-0.036	0.000	0.000	0.000	0.000
55	A	56	ALA	0	-0.038	-0.007	15.162	-0.022	-0.022	0.000	0.000	0.000	0.000
56	A	57	ARG	1	0.797	0.877	11.795	-0.238	-0.238	0.000	0.000	0.000	0.000
57	A	58	PRO	0	-0.021	-0.004	14.286	-0.034	-0.034	0.000	0.000	0.000	0.000
58	A	59	THR	0	-0.035	-0.039	11.952	-0.034	-0.034	0.000	0.000	0.000	0.000
59	A	60	ASN	0	-0.019	0.003	9.669	-0.075	-0.075	0.000	0.000	0.000	0.000
60	A	61	GLN	0	-0.010	-0.021	5.077	-0.247	-0.247	0.000	0.000	0.000	0.000
61	A	62	LEU	0	-0.023	-0.007	6.611	-0.159	-0.159	0.000	0.000	0.000	0.000
62	A	63	LYS	1	0.832	0.902	5.333	1.646	1.646	0.000	0.000	0.000	0.000
63	A	64	PHE	0	0.007	0.006	9.124	0.012	0.012	0.000	0.000	0.000	0.000
64	A	65	VAL	0	-0.023	-0.009	10.449	0.070	0.070	0.000	0.000	0.000	0.000
65	A	66	GLN	0	0.027	0.022	13.168	-0.031	-0.031	0.000	0.000	0.000	0.000
66	A	67	VAL	0	-0.012	-0.004	15.322	0.019	0.019	0.000	0.000	0.000	0.000
67	A	68	ILE	0	-0.001	-0.020	18.196	-0.008	-0.008	0.000	0.000	0.000	0.000
68	A	69	SER	0	-0.027	-0.018	20.782	-0.004	-0.004	0.000	0.000	0.000	0.000
69	A	70	ALA	0	0.036	0.007	23.300	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	71	GLY	0	0.020	0.023	25.606	-0.005	-0.005	0.000	0.000	0.000	0.000
71	A	72	VAL	0	0.025	-0.009	21.854	0.007	0.007	0.000	0.000	0.000	0.000
72	A	73	ASP	-1	-0.892	-0.937	23.972	0.017	0.017	0.000	0.000	0.000	0.000
73	A	74	TYR	0	-0.047	-0.020	22.984	0.002	0.002	0.000	0.000	0.000	0.000
74	A	75	LEU	0	-0.009	0.000	19.476	0.009	0.009	0.000	0.000	0.000	0.000
75	A	76	PRO	0	0.018	0.015	18.611	-0.007	-0.007	0.000	0.000	0.000	0.000
76	A	77	LEU	0	0.052	0.011	20.207	-0.010	-0.010	0.000	0.000	0.000	0.000
77	A	78	LYS	1	0.908	0.948	21.107	0.036	0.036	0.000	0.000	0.000	0.000
78	A	79	ALA	0	0.023	0.007	18.556	-0.010	-0.010	0.000	0.000	0.000	0.000
79	A	80	LEU	0	0.014	0.010	15.223	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	81	GLN	0	0.103	0.060	16.832	-0.016	-0.016	0.000	0.000	0.000	0.000
81	A	82	ALA	0	-0.081	-0.032	18.867	-0.016	-0.016	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.034	-0.016	14.078	-0.014	-0.014	0.000	0.000	0.000	0.000
83	A	84	GLY	0	-0.006	-0.002	14.165	-0.042	-0.042	0.000	0.000	0.000	0.000
84	A	85	VAL	0	-0.088	-0.039	12.106	-0.010	-0.010	0.000	0.000	0.000	0.000
85	A	86	VAL	0	0.037	0.033	12.845	0.020	0.020	0.000	0.000	0.000	0.000
86	A	87	VAL	0	0.023	-0.004	14.120	0.031	0.031	0.000	0.000	0.000	0.000
87	A	88	ALA	0	0.061	0.048	16.662	-0.012	-0.012	0.000	0.000	0.000	0.000
88	A	89	ASN	0	0.001	0.006	18.377	0.013	0.013	0.000	0.000	0.000	0.000
89	A	90	THR	0	-0.026	-0.014	21.020	-0.002	-0.002	0.000	0.000	0.000	0.000
90	A	91	SER	0	-0.007	-0.006	23.301	-0.002	-0.002	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.095	0.036	26.262	-0.002	-0.002	0.000	0.000	0.000	0.000
92	A	93	ILE	0	0.006	0.019	24.802	-0.002	-0.002	0.000	0.000	0.000	0.000
93	A	94	HIS	0	-0.013	-0.012	28.710	0.000	0.000	0.000	0.000	0.000	0.000
94	A	95	ALA	0	0.016	0.011	32.280	-0.001	-0.001	0.000	0.000	0.000	0.000
95	A	96	ASP	-1	-0.746	-0.845	28.732	-0.015	-0.015	0.000	0.000	0.000	0.000
96	A	97	ALA	0	0.017	0.013	31.446	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	98	ILE	0	0.056	0.033	33.100	-0.001	-0.001	0.000	0.000	0.000	0.000
98	A	99	SER	0	-0.020	-0.025	34.060	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	100	GLU	-1	-0.853	-0.916	30.422	-0.017	-0.017	0.000	0.000	0.000	0.000
100	A	101	SER	0	-0.013	-0.006	35.114	-0.001	-0.001	0.000	0.000	0.000	0.000
101	A	102	VAL	0	0.017	0.011	38.359	0.000	0.000	0.000	0.000	0.000	0.000
102	A	103	LEU	0	0.007	-0.004	34.949	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	ALA	0	-0.002	0.011	37.943	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	105	ALA	0	0.023	0.026	39.616	0.000	0.000	0.000	0.000	0.000	0.000
105	A	106	MET	0	-0.004	0.009	41.028	0.000	0.000	0.000	0.000	0.000	0.000
106	A	107	LEU	0	-0.006	-0.016	37.732	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	108	SER	0	-0.074	-0.044	42.108	0.000	0.000	0.000	0.000	0.000	0.000
108	A	109	VAL	0	0.069	0.032	43.714	0.000	0.000	0.000	0.000	0.000	0.000
109	A	110	VAL	0	0.013	0.017	44.447	0.000	0.000	0.000	0.000	0.000	0.000
110	A	111	ARG	1	0.822	0.888	41.676	0.023	0.023	0.000	0.000	0.000	0.000
111	A	112	GLY	0	0.040	0.022	45.066	0.000	0.000	0.000	0.000	0.000	0.000
112	A	113	TYR	0	-0.032	-0.006	41.380	0.001	0.001	0.000	0.000	0.000	0.000
113	A	114	HIS	0	0.005	-0.002	46.005	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	ALA	0	0.040	0.008	48.466	0.001	0.001	0.000	0.000	0.000	0.000
115	A	116	ALA	0	-0.003	-0.012	47.845	0.000	0.000	0.000	0.000	0.000	0.000
116	A	117	TRP	0	-0.007	0.000	47.261	0.000	0.000	0.000	0.000	0.000	0.000
117	A	118	LEU	0	0.038	0.022	49.904	0.001	0.001	0.000	0.000	0.000	0.000
118	A	119	ASN	0	-0.008	-0.002	52.719	0.001	0.001	0.000	0.000	0.000	0.000
119	A	120	GLN	0	0.008	-0.003	47.697	0.000	0.000	0.000	0.000	0.000	0.000
120	A	121	ARG	1	0.825	0.911	50.051	0.007	0.007	0.000	0.000	0.000	0.000
121	A	122	GLY	0	0.063	0.043	54.531	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	ALA	0	-0.019	-0.019	57.581	0.000	0.000	0.000	0.000	0.000	0.000
123	A	124	ARG	1	0.848	0.943	54.474	0.008	0.008	0.000	0.000	0.000	0.000
124	A	125	GLN	0	-0.013	-0.006	56.012	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	TRP	0	-0.012	-0.003	49.227	0.000	0.000	0.000	0.000	0.000	0.000
126	A	127	ALA	0	0.019	-0.001	54.045	-0.001	-0.001	0.000	0.000	0.000	0.000
127	A	128	LEU	0	-0.008	0.003	49.860	0.001	0.001	0.000	0.000	0.000	0.000
128	A	129	PRO	0	-0.019	0.004	54.579	0.000	0.000	0.000	0.000	0.000	0.000
129	A	130	MET	0	0.002	0.004	49.822	0.000	0.000	0.000	0.000	0.000	0.000
130	A	131	THR	0	-0.001	0.002	52.556	-0.001	-0.001	0.000	0.000	0.000	0.000
131	A	132	THR	0	-0.013	-0.008	47.527	0.000	0.000	0.000	0.000	0.000	0.000
132	A	133	SER	0	0.042	0.019	47.733	0.000	0.000	0.000	0.000	0.000	0.000
133	A	134	THR	0	-0.003	0.000	42.944	0.000	0.000	0.000	0.000	0.000	0.000
134	A	135	LEU	0	0.051	0.020	39.569	0.001	0.001	0.000	0.000	0.000	0.000
135	A	136	THR	0	-0.016	0.006	40.340	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	GLY	0	0.010	-0.006	42.008	0.001	0.001	0.000	0.000	0.000	0.000
137	A	138	GLN	0	-0.050	-0.027	44.489	0.002	0.002	0.000	0.000	0.000	0.000
138	A	139	GLN	0	-0.014	-0.003	44.822	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	140	LEU	0	-0.022	-0.021	41.032	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.033	0.022	44.979	0.000	0.000	0.000	0.000	0.000	0.000
141	A	142	ILE	0	-0.030	-0.028	40.651	0.001	0.001	0.000	0.000	0.000	0.000
142	A	143	TYR	0	0.071	0.039	44.890	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	GLY	0	0.033	0.008	43.866	0.001	0.001	0.000	0.000	0.000	0.000
144	A	145	THR	0	0.021	0.013	40.995	0.000	0.000	0.000	0.000	0.000	0.000
145	A	146	GLY	0	-0.009	0.002	39.263	0.000	0.000	0.000	0.000	0.000	0.000
146	A	147	GLN	0	0.030	-0.002	32.210	-0.001	-0.001	0.000	0.000	0.000	0.000
147	A	148	ILE	0	0.041	0.012	35.139	-0.001	-0.001	0.000	0.000	0.000	0.000
148	A	149	GLY	0	0.041	0.036	36.943	-0.001	-0.001	0.000	0.000	0.000	0.000
149	A	150	GLN	0	-0.021	-0.018	34.986	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	151	SER	0	0.006	-0.003	32.387	-0.002	-0.002	0.000	0.000	0.000	0.000
151	A	152	LEU	0	-0.028	-0.015	33.828	-0.002	-0.002	0.000	0.000	0.000	0.000
152	A	153	ALA	0	0.032	0.009	36.642	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	154	ALA	0	0.019	0.013	31.901	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	155	LYS	1	0.736	0.846	29.790	0.016	0.016	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.041	0.015	33.939	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	SER	0	0.017	0.018	35.843	-0.002	-0.002	0.000	0.000	0.000	0.000
157	A	158	ALA	0	-0.031	-0.005	32.147	-0.002	-0.002	0.000	0.000	0.000	0.000
158	A	159	LEU	0	-0.089	-0.040	34.167	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	GLY	0	-0.009	-0.010	36.581	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	MET	0	-0.094	-0.023	39.149	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	HIS	0	-0.026	-0.020	40.749	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	VAL	0	-0.036	-0.032	39.437	0.002	0.002	0.000	0.000	0.000	0.000
163	A	164	ILE	0	0.047	0.028	42.647	0.000	0.000	0.000	0.000	0.000	0.000
164	A	165	GLY	0	0.016	0.000	43.868	0.001	0.001	0.000	0.000	0.000	0.000
165	A	166	VAL	0	-0.023	-0.004	44.784	0.000	0.000	0.000	0.000	0.000	0.000
166	A	167	ASN	0	-0.051	-0.046	43.903	0.001	0.001	0.000	0.000	0.000	0.000
167	A	168	THR	0	0.014	-0.006	47.212	0.000	0.000	0.000	0.000	0.000	0.000
168	A	169	THR	0	-0.024	-0.039	47.935	0.000	0.000	0.000	0.000	0.000	0.000
169	A	170	GLY	0	0.011	0.028	48.132	0.000	0.000	0.000	0.000	0.000	0.000
170	A	171	HIS	0	0.016	0.029	42.926	-0.001	-0.001	0.000	0.000	0.000	0.000
171	A	172	PRO	0	0.029	0.030	41.161	0.000	0.000	0.000	0.000	0.000	0.000
172	A	173	ALA	0	-0.027	-0.019	39.222	0.002	0.002	0.000	0.000	0.000	0.000
173	A	174	ASP	-1	-0.879	-0.935	33.264	-0.024	-0.024	0.000	0.000	0.000	0.000
174	A	175	HIS	0	-0.025	-0.036	30.939	0.000	0.000	0.000	0.000	0.000	0.000
175	A	176	PHE	0	-0.031	0.004	36.209	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	HIS	0	0.027	0.031	39.323	0.001	0.001	0.000	0.000	0.000	0.000
177	A	178	GLU	-1	-0.879	-0.924	41.802	-0.021	-0.021	0.000	0.000	0.000	0.000
178	A	179	THR	0	-0.066	-0.069	43.104	0.000	0.000	0.000	0.000	0.000	0.000
179	A	180	VAL	0	0.024	0.018	45.895	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	ALA	0	0.036	0.015	49.004	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	PHE	0	0.037	0.001	48.836	0.000	0.000	0.000	0.000	0.000	0.000
182	A	183	THR	0	-0.057	-0.023	53.060	0.000	0.000	0.000	0.000	0.000	0.000
183	A	184	ALA	0	-0.041	-0.026	53.517	0.000	0.000	0.000	0.000	0.000	0.000
184	A	185	THR	0	0.031	0.013	51.786	-0.001	-0.001	0.000	0.000	0.000	0.000
185	A	186	ALA	0	0.007	0.015	54.267	0.000	0.000	0.000	0.000	0.000	0.000
186	A	187	ASP	-1	-0.875	-0.938	54.751	-0.014	-0.014	0.000	0.000	0.000	0.000
187	A	188	ALA	0	0.005	-0.001	50.455	0.000	0.000	0.000	0.000	0.000	0.000
188	A	189	LEU	0	-0.010	-0.019	52.245	0.000	0.000	0.000	0.000	0.000	0.000
189	A	190	ALA	0	0.010	0.022	54.248	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	THR	0	-0.018	-0.018	52.242	0.000	0.000	0.000	0.000	0.000	0.000
191	A	192	ALA	0	0.003	0.010	50.064	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	193	ASN	0	0.053	0.039	48.246	0.000	0.000	0.000	0.000	0.000	0.000
193	A	194	PHE	0	-0.014	-0.008	46.011	0.001	0.001	0.000	0.000	0.000	0.000
194	A	195	ILE	0	0.027	0.019	47.645	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	VAL	0	0.019	0.011	42.718	0.001	0.001	0.000	0.000	0.000	0.000
196	A	197	ASN	0	-0.014	-0.018	46.106	0.000	0.000	0.000	0.000	0.000	0.000
197	A	198	ALA	0	0.009	-0.001	42.005	0.001	0.001	0.000	0.000	0.000	0.000
198	A	199	LEU	0	-0.032	-0.008	43.705	0.001	0.001	0.000	0.000	0.000	0.000
199	A	200	PRO	0	-0.031	-0.014	45.097	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	LEU	0	0.026	0.007	46.951	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	202	THR	0	-0.041	-0.011	50.386	0.001	0.001	0.000	0.000	0.000	0.000
202	A	203	PRO	0	0.051	0.004	52.852	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	THR	0	-0.006	-0.002	55.037	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	THR	0	-0.026	-0.017	51.311	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	HIS	0	-0.023	-0.002	53.915	0.000	0.000	0.000	0.000	0.000	0.000
206	A	207	HIS	0	-0.094	-0.073	56.185	0.000	0.000	0.000	0.000	0.000	0.000
207	A	208	LEU	0	0.004	0.022	52.163	0.000	0.000	0.000	0.000	0.000	0.000
208	A	209	PHE	0	-0.058	-0.040	50.243	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	SER	0	0.059	0.002	55.619	0.000	0.000	0.000	0.000	0.000	0.000
210	A	211	THR	0	-0.002	-0.005	59.269	-0.001	-0.001	0.000	0.000	0.000	0.000
211	A	212	GLU	-1	-0.928	-0.961	61.634	-0.007	-0.007	0.000	0.000	0.000	0.000
212	A	213	LEU	0	0.005	0.006	54.023	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	214	PHE	0	0.025	-0.007	55.003	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	215	GLN	0	0.016	0.023	58.791	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	GLN	0	-0.017	-0.007	58.437	0.000	0.000	0.000	0.000	0.000	0.000
216	A	217	THR	0	-0.069	-0.022	55.448	-0.001	-0.001	0.000	0.000	0.000	0.000
217	A	218	LYS	1	0.825	0.893	57.013	0.011	0.011	0.000	0.000	0.000	0.000
218	A	219	GLN	0	-0.065	-0.022	53.428	-0.001	-0.001	0.000	0.000	0.000	0.000
219	A	220	GLN	0	-0.056	-0.013	55.161	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	PRO	0	0.031	0.031	51.708	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	MET	0	-0.036	0.006	46.786	0.000	0.000	0.000	0.000	0.000	0.000
222	A	223	LEU	0	-0.025	-0.013	49.741	0.000	0.000	0.000	0.000	0.000	0.000
223	A	224	ILE	0	-0.018	-0.021	44.203	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	ASN	0	0.036	0.014	47.193	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	ILE	0	0.017	0.007	40.868	0.001	0.001	0.000	0.000	0.000	0.000
226	A	227	GLY	0	0.035	0.040	43.632	0.001	0.001	0.000	0.000	0.000	0.000
227	A	228	ARG	1	0.830	0.887	44.954	-0.001	-0.001	0.000	0.000	0.000	0.000
228	A	229	GLY	0	0.077	0.040	48.768	-0.001	-0.001	0.000	0.000	0.000	0.000
229	A	230	PRO	0	0.026	0.002	51.674	-0.001	-0.001	0.000	0.000	0.000	0.000
230	A	231	ALA	0	-0.014	0.018	51.231	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	VAL	0	-0.053	-0.027	52.013	-0.001	-0.001	0.000	0.000	0.000	0.000
232	A	233	ASP	-1	-0.764	-0.847	54.896	-0.003	-0.003	0.000	0.000	0.000	0.000
233	A	234	THR	0	0.023	-0.008	57.392	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	THR	0	-0.002	-0.006	58.672	0.000	0.000	0.000	0.000	0.000	0.000
235	A	236	ALA	0	0.024	0.019	60.376	0.000	0.000	0.000	0.000	0.000	0.000
236	A	237	LEU	0	-0.002	0.011	54.476	-0.001	-0.001	0.000	0.000	0.000	0.000
237	A	238	MET	0	-0.023	-0.016	58.592	0.000	0.000	0.000	0.000	0.000	0.000
238	A	239	THR	0	-0.006	0.004	60.496	0.000	0.000	0.000	0.000	0.000	0.000
239	A	240	ALA	0	-0.032	-0.026	59.184	0.000	0.000	0.000	0.000	0.000	0.000
240	A	241	LEU	0	-0.038	-0.006	55.406	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	ASP	-1	-0.834	-0.891	59.601	-0.006	-0.006	0.000	0.000	0.000	0.000
242	A	243	HIS	0	-0.102	-0.052	63.122	0.000	0.000	0.000	0.000	0.000	0.000
243	A	244	HIS	0	-0.032	-0.007	60.193	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	GLN	0	0.019	-0.003	60.146	-0.001	-0.001	0.000	0.000	0.000	0.000
245	A	246	LEU	0	-0.030	-0.014	54.359	0.000	0.000	0.000	0.000	0.000	0.000
246	A	247	SER	0	-0.021	-0.020	53.307	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	MET	0	-0.028	-0.001	50.294	0.000	0.000	0.000	0.000	0.000	0.000
248	A	249	ALA	0	0.003	0.005	50.979	0.000	0.000	0.000	0.000	0.000	0.000
249	A	250	ALA	0	-0.016	0.003	46.379	0.000	0.000	0.000	0.000	0.000	0.000
250	A	251	LEU	0	-0.017	-0.009	47.932	0.000	0.000	0.000	0.000	0.000	0.000
251	A	252	ASP	-1	-0.735	-0.814	42.859	0.000	0.000	0.000	0.000	0.000	0.000
252	A	253	VAL	0	-0.030	0.002	45.830	0.001	0.001	0.000	0.000	0.000	0.000
253	A	254	THR	0	-0.036	-0.046	48.380	-0.001	-0.001	0.000	0.000	0.000	0.000
254	A	255	GLU	-1	-0.877	-0.907	52.153	0.001	0.001	0.000	0.000	0.000	0.000
255	A	256	PRO	0	-0.013	-0.020	55.375	0.000	0.000	0.000	0.000	0.000	0.000
256	A	257	GLU	-1	-0.785	-0.879	48.565	0.003	0.003	0.000	0.000	0.000	0.000
257	A	258	PRO	0	0.011	-0.027	51.002	0.001	0.001	0.000	0.000	0.000	0.000
258	A	259	LEU	0	-0.005	0.033	52.420	0.000	0.000	0.000	0.000	0.000	0.000
259	A	260	PRO	0	0.023	0.004	54.454	0.000	0.000	0.000	0.000	0.000	0.000
260	A	261	THR	0	0.025	0.001	55.426	0.000	0.000	0.000	0.000	0.000	0.000
261	A	262	ASP	-1	-0.936	-0.954	57.560	0.001	0.001	0.000	0.000	0.000	0.000
262	A	263	HIS	0	0.009	0.005	57.706	-0.001	-0.001	0.000	0.000	0.000	0.000
263	A	264	PRO	0	0.026	-0.003	59.173	0.000	0.000	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.029	-0.003	55.072	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	TRP	0	-0.082	-0.044	50.688	-0.001	-0.001	0.000	0.000	0.000	0.000
266	A	267	GLN	0	-0.069	-0.030	55.861	0.000	0.000	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.706	0.831	56.280	0.005	0.005	0.000	0.000	0.000	0.000
268	A	269	ASP	-1	-0.877	-0.936	55.057	-0.006	-0.006	0.000	0.000	0.000	0.000
269	A	270	ASP	-1	-0.790	-0.889	54.029	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	271	VAL	0	0.020	-0.002	52.315	0.000	0.000	0.000	0.000	0.000	0.000
271	A	272	LEU	0	-0.058	-0.023	46.907	0.000	0.000	0.000	0.000	0.000	0.000
272	A	273	ILE	0	0.013	0.009	48.647	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	THR	0	-0.048	-0.057	43.688	0.000	0.000	0.000	0.000	0.000	0.000
274	A	275	PRO	0	-0.031	-0.014	44.667	0.000	0.000	0.000	0.000	0.000	0.000
275	A	276	HIS	0	-0.016	-0.016	43.004	0.001	0.001	0.000	0.000	0.000	0.000
276	A	277	ILE	0	-0.021	-0.034	39.943	0.002	0.002	0.000	0.000	0.000	0.000
277	A	278	SER	0	-0.066	-0.046	38.776	0.001	0.001	0.000	0.000	0.000	0.000
278	A	279	GLY	0	0.018	-0.005	36.772	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	280	GLN	0	-0.082	-0.038	35.758	0.003	0.003	0.000	0.000	0.000	0.000
280	A	281	ILE	0	-0.012	0.009	29.902	-0.002	-0.002	0.000	0.000	0.000	0.000
281	A	282	ALA	0	-0.003	-0.005	28.734	0.002	0.002	0.000	0.000	0.000	0.000
282	A	283	HIS	0	0.040	0.022	27.097	0.001	0.001	0.000	0.000	0.000	0.000
283	A	284	PHE	0	0.121	0.040	24.680	0.000	0.000	0.000	0.000	0.000	0.000
284	A	285	ARG	1	0.932	0.972	22.416	-0.082	-0.082	0.000	0.000	0.000	0.000
285	A	286	ALA	0	-0.053	-0.037	22.550	0.001	0.001	0.000	0.000	0.000	0.000
286	A	287	THR	0	0.010	0.010	24.530	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	288	VAL	0	0.026	0.004	20.099	-0.004	-0.004	0.000	0.000	0.000	0.000
288	A	289	PHE	0	-0.007	0.000	15.046	0.002	0.002	0.000	0.000	0.000	0.000
289	A	290	PRO	0	0.042	0.007	17.853	0.001	0.001	0.000	0.000	0.000	0.000
290	A	291	ILE	0	-0.005	0.014	19.040	-0.007	-0.007	0.000	0.000	0.000	0.000
291	A	292	PHE	0	0.022	0.010	10.354	-0.012	-0.012	0.000	0.000	0.000	0.000
292	A	293	ALA	0	0.003	0.007	14.261	0.006	0.006	0.000	0.000	0.000	0.000
293	A	294	ALA	0	-0.006	0.003	14.672	-0.013	-0.013	0.000	0.000	0.000	0.000
294	A	295	ASN	0	-0.004	-0.025	14.924	-0.030	-0.030	0.000	0.000	0.000	0.000
295	A	296	PHE	0	-0.005	-0.001	6.305	-0.033	-0.033	0.000	0.000	0.000	0.000
296	A	297	ALA	0	0.026	0.016	11.093	-0.006	-0.006	0.000	0.000	0.000	0.000
297	A	298	GLN	0	-0.073	-0.028	12.992	-0.041	-0.041	0.000	0.000	0.000	0.000
298	A	299	PHE	0	0.042	0.013	6.354	-0.071	-0.071	0.000	0.000	0.000	0.000
299	A	300	VAL	0	-0.021	-0.002	7.290	-0.048	-0.048	0.000	0.000	0.000	0.000
300	A	301	LYS	1	0.746	0.869	9.406	0.044	0.044	0.000	0.000	0.000	0.000
301	A	302	ASP	-1	-0.776	-0.875	12.663	-0.212	-0.212	0.000	0.000	0.000	0.000
302	A	303	GLY	0	0.000	0.025	11.117	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	304	THR	0	-0.087	-0.056	12.057	0.036	0.036	0.000	0.000	0.000	0.000
304	A	305	LEU	0	-0.023	-0.018	13.521	0.019	0.019	0.000	0.000	0.000	0.000
305	A	306	VAL	0	0.011	-0.002	16.686	-0.010	-0.010	0.000	0.000	0.000	0.000
306	A	307	ARG	1	0.765	0.863	19.200	0.011	0.011	0.000	0.000	0.000	0.000
307	A	308	ASN	0	-0.048	-0.020	20.050	0.002	0.002	0.000	0.000	0.000	0.000
308	A	309	GLN	0	0.055	0.013	17.902	0.005	0.005	0.000	0.000	0.000	0.000
309	A	310	VAL	0	-0.062	-0.031	20.158	0.000	0.000	0.000	0.000	0.000	0.000
310	A	311	ASP	-1	-0.961	-0.966	21.046	-0.050	-0.050	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:2:SER)