FMO DATABASE

FMODB ID: 3J64L

Calculation Name: 2VV5-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VV5

Chain ID: A

ChEMBL ID:

UniProt ID: P0C0S1

Base Structure: X-ray

Registration Date: 2023-09-24

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	256
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-2459940.875258
FMO2-HF: Nuclear repulsion	2363799.110221
FMO2-HF: Total energy	-96141.765037
FMO2-MP2: Total energy	-96425.314482

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:25:LEU)

Summations of interaction energy for fragment #1(A:25:LEU)

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.
-4.102	0.522	0.618	-1.828	-3.414	0

Interaction energy analysis for fragmet #1(A:25:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.038 / q_NPA : 0.001

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].
3	A	27	TYR	0	0.002	0.006	2.965	-4.075	-0.504	0.287	-1.481	-2.377
4	A	28	ALA	0	-0.009	0.000	2.741	-0.632	0.270	0.332	-0.333	-0.901
5	A	29	VAL	0	0.029	0.016	4.414	-0.044	0.107	-0.001	-0.014	-0.136
6	A	30	ASN	0	-0.026	-0.033	7.490	0.138	0.138	0.000	0.000	0.000
7	A	31	ILE	0	0.042	0.025	6.660	0.067	0.067	0.000	0.000	0.000
8	A	32	VAL	0	0.023	0.009	8.811	0.066	0.066	0.000	0.000	0.000
9	A	33	ALA	0	-0.010	-0.007	11.269	0.063	0.063	0.000	0.000	0.000
10	A	34	ALA	0	0.014	0.007	12.697	0.040	0.040	0.000	0.000	0.000
11	A	35	LEU	0	0.009	0.006	13.537	0.032	0.032	0.000	0.000	0.000
12	A	36	ALA	0	0.006	0.011	15.628	0.028	0.028	0.000	0.000	0.000
13	A	37	ILE	0	0.002	-0.003	17.369	0.021	0.021	0.000	0.000	0.000
14	A	38	ILE	0	0.040	0.020	17.710	0.015	0.015	0.000	0.000	0.000
15	A	39	ILE	0	-0.012	0.004	19.072	0.013	0.013	0.000	0.000	0.000
16	A	40	VAL	0	0.017	0.002	21.648	0.011	0.011	0.000	0.000	0.000
17	A	41	GLY	0	0.048	0.017	22.921	0.011	0.011	0.000	0.000	0.000
18	A	42	LEU	0	-0.017	-0.023	23.366	0.008	0.008	0.000	0.000	0.000
19	A	43	ILE	0	-0.034	-0.016	25.752	0.007	0.007	0.000	0.000	0.000
20	A	44	ILE	0	0.014	0.006	27.334	0.006	0.006	0.000	0.000	0.000
21	A	45	ALA	0	0.016	0.013	28.652	0.006	0.006	0.000	0.000	0.000
22	A	46	ARG	1	0.908	0.951	29.818	0.077	0.077	0.000	0.000	0.000
23	A	47	MET	0	-0.015	0.000	32.062	0.002	0.002	0.000	0.000	0.000
24	A	48	ILE	0	0.033	0.025	32.121	0.004	0.004	0.000	0.000	0.000
25	A	49	SER	0	-0.030	-0.034	34.173	0.001	0.001	0.000	0.000	0.000
26	A	50	ASN	0	0.020	0.017	36.355	0.002	0.002	0.000	0.000	0.000
27	A	51	ALA	0	-0.021	-0.009	37.792	0.002	0.002	0.000	0.000	0.000
28	A	52	VAL	0	-0.010	0.010	38.693	0.003	0.003	0.000	0.000	0.000
29	A	53	ASN	0	0.004	-0.025	40.962	0.002	0.002	0.000	0.000	0.000
30	A	54	ARG	1	0.989	0.998	42.391	0.021	0.021	0.000	0.000	0.000
31	A	55	LEU	0	-0.002	0.001	43.864	0.001	0.001	0.000	0.000	0.000
32	A	56	MET	0	-0.015	0.004	43.654	0.001	0.001	0.000	0.000	0.000
33	A	57	ILE	0	0.025	0.009	45.918	0.001	0.001	0.000	0.000	0.000
34	A	58	SER	0	-0.103	-0.049	48.440	0.001	0.001	0.000	0.000	0.000
35	A	59	ARG	1	0.903	0.962	50.154	0.010	0.010	0.000	0.000	0.000
36	A	60	LYS	1	1.000	0.980	51.586	0.011	0.011	0.000	0.000	0.000
37	A	61	ILE	0	-0.096	-0.037	47.342	-0.001	-0.001	0.000	0.000	0.000
38	A	62	ASP	-1	-0.699	-0.858	50.430	-0.019	-0.019	0.000	0.000	0.000
39	A	63	ALA	0	-0.020	0.001	48.485	0.000	0.000	0.000	0.000	0.000
40	A	64	THR	0	0.034	0.012	46.778	-0.002	-0.002	0.000	0.000	0.000
41	A	65	VAL	0	-0.026	-0.011	45.709	-0.001	-0.001	0.000	0.000	0.000
42	A	66	ALA	0	-0.010	-0.007	45.218	0.000	0.000	0.000	0.000	0.000
43	A	67	ASP	-1	-0.832	-0.915	42.217	-0.030	-0.030	0.000	0.000	0.000
44	A	68	PHE	0	-0.033	-0.016	40.923	-0.002	-0.002	0.000	0.000	0.000
45	A	69	LEU	0	0.028	-0.001	40.539	-0.001	-0.001	0.000	0.000	0.000
46	A	70	SER	0	-0.022	-0.006	39.249	0.000	0.000	0.000	0.000	0.000
47	A	71	ALA	0	-0.042	-0.030	36.831	-0.001	-0.001	0.000	0.000	0.000
48	A	72	LEU	0	0.007	0.005	35.828	-0.003	-0.003	0.000	0.000	0.000
49	A	73	VAL	0	0.014	0.015	34.799	0.000	0.000	0.000	0.000	0.000
50	A	74	ARG	1	0.927	0.979	32.557	0.051	0.051	0.000	0.000	0.000
51	A	75	TYR	0	-0.010	-0.031	31.026	-0.005	-0.005	0.000	0.000	0.000
52	A	76	GLY	0	0.052	0.043	30.584	-0.001	-0.001	0.000	0.000	0.000
53	A	77	ILE	0	0.014	-0.003	28.485	0.001	0.001	0.000	0.000	0.000
54	A	78	ILE	0	-0.025	-0.012	26.310	-0.001	-0.001	0.000	0.000	0.000
55	A	79	ALA	0	0.028	0.023	25.616	-0.006	-0.006	0.000	0.000	0.000
56	A	80	PHE	0	0.007	-0.003	25.801	0.002	0.002	0.000	0.000	0.000
57	A	81	THR	0	-0.060	-0.020	22.020	0.003	0.003	0.000	0.000	0.000
58	A	82	LEU	0	0.005	-0.006	21.110	-0.005	-0.005	0.000	0.000	0.000
59	A	83	ILE	0	0.007	0.013	20.727	-0.003	-0.003	0.000	0.000	0.000
60	A	84	ALA	0	-0.015	-0.006	20.638	0.009	0.009	0.000	0.000	0.000
61	A	85	ALA	0	-0.022	-0.010	17.610	0.007	0.007	0.000	0.000	0.000
62	A	86	LEU	0	0.031	0.005	15.960	-0.015	-0.015	0.000	0.000	0.000
63	A	87	GLY	0	0.015	0.019	15.780	0.004	0.004	0.000	0.000	0.000
64	A	88	ARG	1	0.899	0.959	13.834	-0.020	-0.020	0.000	0.000	0.000
65	A	89	VAL	0	-0.034	-0.024	10.249	0.003	0.003	0.000	0.000	0.000
66	A	90	GLY	0	0.029	0.031	12.635	-0.001	-0.001	0.000	0.000	0.000
67	A	91	VAL	0	0.006	-0.003	14.369	-0.004	-0.004	0.000	0.000	0.000
68	A	92	GLN	0	0.020	0.012	17.160	0.004	0.004	0.000	0.000	0.000
69	A	93	THR	0	0.017	0.016	19.792	0.000	0.000	0.000	0.000	0.000
70	A	94	ALA	0	-0.010	-0.018	22.395	-0.011	-0.011	0.000	0.000	0.000
71	A	95	SER	0	0.043	0.016	20.490	-0.001	-0.001	0.000	0.000	0.000
72	A	96	VAL	0	0.018	0.012	21.153	-0.010	-0.010	0.000	0.000	0.000
73	A	97	ILE	0	0.002	0.000	23.783	-0.005	-0.005	0.000	0.000	0.000
74	A	98	ALA	0	0.000	0.013	26.471	-0.002	-0.002	0.000	0.000	0.000
75	A	99	VAL	0	0.023	0.005	23.279	-0.003	-0.003	0.000	0.000	0.000
76	A	100	LEU	0	-0.010	-0.009	25.088	-0.004	-0.004	0.000	0.000	0.000
77	A	101	GLY	0	0.031	0.031	27.952	-0.001	-0.001	0.000	0.000	0.000
78	A	102	ALA	0	0.004	0.005	29.493	0.000	0.000	0.000	0.000	0.000
79	A	103	ALA	0	-0.007	-0.005	28.493	-0.001	-0.001	0.000	0.000	0.000
80	A	104	GLY	0	0.014	-0.002	30.618	-0.001	-0.001	0.000	0.000	0.000
81	A	105	LEU	0	0.002	0.010	33.271	0.001	0.001	0.000	0.000	0.000
82	A	106	VAL	0	-0.001	-0.010	33.104	0.001	0.001	0.000	0.000	0.000
83	A	107	VAL	0	-0.021	-0.016	33.408	0.000	0.000	0.000	0.000	0.000
84	A	108	GLY	0	-0.004	-0.009	36.147	0.001	0.001	0.000	0.000	0.000
85	A	109	LEU	0	-0.040	-0.022	38.726	0.001	0.001	0.000	0.000	0.000
86	A	110	ALA	0	0.000	0.009	38.589	0.001	0.001	0.000	0.000	0.000
87	A	111	LEU	0	-0.040	-0.011	38.485	0.000	0.000	0.000	0.000	0.000
88	A	112	GLN	0	0.053	0.015	41.866	0.001	0.001	0.000	0.000	0.000
89	A	113	GLY	0	0.048	0.046	44.358	0.001	0.001	0.000	0.000	0.000
90	A	114	SER	0	-0.005	-0.007	44.273	0.001	0.001	0.000	0.000	0.000
91	A	115	LEU	0	0.034	0.024	42.796	0.001	0.001	0.000	0.000	0.000
92	A	116	SER	0	-0.051	-0.033	45.591	0.001	0.001	0.000	0.000	0.000
93	A	117	ASN	0	0.025	0.007	49.052	0.002	0.002	0.000	0.000	0.000
94	A	118	LEU	0	-0.001	-0.001	44.755	0.000	0.000	0.000	0.000	0.000
95	A	119	ALA	0	-0.023	-0.009	48.838	0.001	0.001	0.000	0.000	0.000
96	A	120	ALA	0	0.014	0.009	50.291	0.001	0.001	0.000	0.000	0.000
97	A	121	GLY	0	0.031	0.015	52.396	0.001	0.001	0.000	0.000	0.000
98	A	122	VAL	0	-0.004	-0.004	49.910	0.001	0.001	0.000	0.000	0.000
99	A	123	LEU	0	0.023	0.014	53.126	0.001	0.001	0.000	0.000	0.000
100	A	124	LEU	0	0.030	0.007	55.931	0.001	0.001	0.000	0.000	0.000
101	A	125	VAL	0	0.025	0.008	54.676	0.001	0.001	0.000	0.000	0.000
102	A	126	MET	0	-0.107	-0.043	55.171	0.000	0.000	0.000	0.000	0.000
103	A	127	PHE	0	0.002	-0.003	57.485	0.001	0.001	0.000	0.000	0.000
104	A	128	ARG	1	0.801	0.921	58.852	0.015	0.015	0.000	0.000	0.000
105	A	129	PRO	0	0.010	0.018	61.849	0.001	0.001	0.000	0.000	0.000
106	A	130	PHE	0	0.066	0.017	60.766	0.000	0.000	0.000	0.000	0.000
107	A	131	ARG	1	0.794	0.897	63.412	0.012	0.012	0.000	0.000	0.000
108	A	132	ALA	0	0.008	-0.009	62.509	0.000	0.000	0.000	0.000	0.000
109	A	133	GLY	0	0.012	-0.001	64.450	0.000	0.000	0.000	0.000	0.000
110	A	134	GLU	-1	-0.748	-0.837	67.549	-0.012	-0.012	0.000	0.000	0.000
111	A	135	TYR	0	0.007	0.007	68.366	-0.001	-0.001	0.000	0.000	0.000
112	A	136	VAL	0	-0.011	-0.020	65.738	0.001	0.001	0.000	0.000	0.000
113	A	137	ASP	-1	-0.820	-0.929	68.700	-0.013	-0.013	0.000	0.000	0.000
114	A	138	LEU	0	-0.054	-0.025	62.356	0.000	0.000	0.000	0.000	0.000
115	A	139	GLY	0	0.003	-0.001	64.360	-0.001	-0.001	0.000	0.000	0.000
116	A	140	GLY	0	-0.027	-0.013	65.722	-0.001	-0.001	0.000	0.000	0.000
117	A	141	VAL	0	-0.011	0.003	64.010	0.000	0.000	0.000	0.000	0.000
118	A	142	ALA	0	0.038	0.004	67.462	0.000	0.000	0.000	0.000	0.000
119	A	143	GLY	0	0.021	-0.001	67.815	0.000	0.000	0.000	0.000	0.000
120	A	144	THR	0	-0.030	-0.007	68.255	0.001	0.001	0.000	0.000	0.000
121	A	145	VAL	0	-0.024	-0.002	62.555	-0.001	-0.001	0.000	0.000	0.000
122	A	146	LEU	0	-0.045	-0.021	61.806	0.000	0.000	0.000	0.000	0.000
123	A	147	SER	0	-0.008	-0.038	57.920	0.000	0.000	0.000	0.000	0.000
124	A	148	VAL	0	0.007	0.018	55.621	0.000	0.000	0.000	0.000	0.000
125	A	149	GLN	0	-0.031	-0.013	52.528	-0.001	-0.001	0.000	0.000	0.000
126	A	150	ILE	0	0.013	0.007	45.590	0.001	0.001	0.000	0.000	0.000
127	A	151	PHE	0	0.042	0.010	44.699	0.001	0.001	0.000	0.000	0.000
128	A	152	SER	0	0.046	0.040	50.967	0.001	0.001	0.000	0.000	0.000
129	A	153	THR	0	-0.009	0.002	54.338	0.000	0.000	0.000	0.000	0.000
130	A	154	THR	0	0.021	0.023	57.872	0.000	0.000	0.000	0.000	0.000
131	A	155	MET	0	-0.012	0.017	60.068	0.001	0.001	0.000	0.000	0.000
132	A	156	ARG	1	0.989	0.986	63.877	0.018	0.018	0.000	0.000	0.000
133	A	157	THR	0	-0.015	-0.035	66.554	0.000	0.000	0.000	0.000	0.000
134	A	158	ALA	0	0.021	0.004	69.278	0.000	0.000	0.000	0.000	0.000
135	A	159	ASP	-1	-0.780	-0.839	71.722	-0.016	-0.016	0.000	0.000	0.000
136	A	160	GLY	0	-0.012	-0.003	69.492	0.000	0.000	0.000	0.000	0.000
137	A	161	LYS	1	0.854	0.912	66.379	0.016	0.016	0.000	0.000	0.000
138	A	162	ILE	0	-0.027	-0.012	60.932	0.000	0.000	0.000	0.000	0.000
139	A	163	ILE	0	0.010	0.002	61.692	0.000	0.000	0.000	0.000	0.000
140	A	164	VAL	0	0.003	-0.006	55.469	0.000	0.000	0.000	0.000	0.000
141	A	165	ILE	0	0.004	0.007	58.001	0.000	0.000	0.000	0.000	0.000
142	A	166	PRO	0	0.018	0.006	53.513	0.000	0.000	0.000	0.000	0.000
143	A	167	ASN	0	0.011	-0.028	52.630	0.002	0.002	0.000	0.000	0.000
144	A	168	GLY	0	0.019	-0.003	53.717	0.001	0.001	0.000	0.000	0.000
145	A	169	LYS	1	0.880	0.958	54.504	0.017	0.017	0.000	0.000	0.000
146	A	170	ILE	0	-0.043	-0.030	57.593	0.001	0.001	0.000	0.000	0.000
147	A	171	ILE	0	-0.016	-0.007	55.600	0.001	0.001	0.000	0.000	0.000
148	A	172	ALA	0	-0.021	0.007	57.511	0.001	0.001	0.000	0.000	0.000
149	A	173	GLY	0	0.004	0.011	59.566	0.001	0.001	0.000	0.000	0.000
150	A	174	ASN	0	-0.022	-0.016	62.856	0.000	0.000	0.000	0.000	0.000
151	A	175	ILE	0	-0.012	-0.009	62.083	-0.001	-0.001	0.000	0.000	0.000
152	A	176	ILE	0	0.004	0.023	66.527	0.001	0.001	0.000	0.000	0.000
153	A	177	ASN	0	-0.051	-0.058	68.077	-0.001	-0.001	0.000	0.000	0.000
154	A	178	PHE	0	-0.007	-0.021	70.697	0.001	0.001	0.000	0.000	0.000
155	A	179	SER	0	0.006	-0.002	71.834	0.000	0.000	0.000	0.000	0.000
156	A	180	ARG	1	0.883	0.960	67.865	0.010	0.010	0.000	0.000	0.000
157	A	181	GLU	-1	-0.913	-0.941	72.739	-0.008	-0.008	0.000	0.000	0.000
158	A	182	PRO	0	0.000	-0.002	76.258	0.000	0.000	0.000	0.000	0.000
159	A	183	VAL	0	0.015	0.009	78.822	0.000	0.000	0.000	0.000	0.000
160	A	184	ARG	1	0.933	0.966	77.623	0.010	0.010	0.000	0.000	0.000
161	A	185	ARG	1	0.870	0.922	82.234	0.007	0.007	0.000	0.000	0.000
162	A	186	ASN	0	-0.021	0.000	84.436	0.000	0.000	0.000	0.000	0.000
163	A	187	GLU	-1	-0.821	-0.915	86.625	-0.007	-0.007	0.000	0.000	0.000
164	A	188	PHE	0	-0.023	-0.010	88.493	0.000	0.000	0.000	0.000	0.000
165	A	189	ILE	0	0.013	0.003	89.723	0.000	0.000	0.000	0.000	0.000
166	A	190	ILE	0	-0.012	0.006	92.734	0.000	0.000	0.000	0.000	0.000
167	A	191	GLY	0	0.036	0.026	96.059	0.000	0.000	0.000	0.000	0.000
168	A	192	VAL	0	-0.025	-0.023	98.181	0.000	0.000	0.000	0.000	0.000
169	A	193	ALA	0	0.049	0.021	101.937	0.000	0.000	0.000	0.000	0.000
170	A	194	TYR	0	-0.001	-0.036	101.465	0.000	0.000	0.000	0.000	0.000
171	A	195	ASP	-1	-0.958	-0.961	106.247	-0.005	-0.005	0.000	0.000	0.000
172	A	196	SER	0	-0.021	-0.018	106.173	0.000	0.000	0.000	0.000	0.000
173	A	197	ASP	-1	-0.852	-0.922	108.283	-0.005	-0.005	0.000	0.000	0.000
174	A	198	ILE	0	0.019	-0.008	104.614	0.000	0.000	0.000	0.000	0.000
175	A	199	ASP	-1	-0.823	-0.914	105.629	-0.005	-0.005	0.000	0.000	0.000
176	A	200	GLN	0	-0.013	-0.004	107.019	0.000	0.000	0.000	0.000	0.000
177	A	201	VAL	0	0.015	0.006	101.910	0.000	0.000	0.000	0.000	0.000
178	A	202	LYS	1	0.823	0.900	102.003	0.004	0.004	0.000	0.000	0.000
179	A	203	GLN	0	0.054	0.043	102.611	0.000	0.000	0.000	0.000	0.000
180	A	204	ILE	0	0.032	0.028	102.770	0.000	0.000	0.000	0.000	0.000
181	A	205	LEU	0	0.024	0.015	97.984	0.000	0.000	0.000	0.000	0.000
182	A	206	THR	0	-0.031	-0.038	99.450	0.000	0.000	0.000	0.000	0.000
183	A	207	ASN	0	-0.049	-0.047	100.452	0.000	0.000	0.000	0.000	0.000
184	A	208	ILE	0	-0.039	0.016	97.279	0.000	0.000	0.000	0.000	0.000
185	A	209	ILE	0	0.000	-0.011	95.103	0.000	0.000	0.000	0.000	0.000
186	A	210	GLN	0	-0.004	-0.005	96.666	0.000	0.000	0.000	0.000	0.000
187	A	211	SER	0	-0.033	-0.015	98.901	0.000	0.000	0.000	0.000	0.000
188	A	212	GLU	-1	-0.794	-0.847	93.214	-0.008	-0.008	0.000	0.000	0.000
189	A	213	ASP	-1	-0.875	-0.935	94.219	-0.007	-0.007	0.000	0.000	0.000
190	A	214	ARG	1	0.696	0.795	89.082	0.009	0.009	0.000	0.000	0.000
191	A	215	ILE	0	-0.072	-0.010	89.424	0.000	0.000	0.000	0.000	0.000
192	A	216	LEU	0	-0.008	-0.015	86.881	0.000	0.000	0.000	0.000	0.000
193	A	217	LYS	1	0.816	0.889	90.709	0.007	0.007	0.000	0.000	0.000
194	A	218	ASP	-1	-0.935	-0.952	89.879	-0.006	-0.006	0.000	0.000	0.000
195	A	219	ARG	1	0.886	0.952	82.541	0.007	0.007	0.000	0.000	0.000
196	A	220	GLU	-1	-0.790	-0.886	88.573	-0.006	-0.006	0.000	0.000	0.000
197	A	221	MET	0	0.024	0.010	91.376	0.000	0.000	0.000	0.000	0.000
198	A	222	THR	0	-0.082	-0.023	92.165	0.000	0.000	0.000	0.000	0.000
199	A	223	VAL	0	0.047	0.034	94.663	0.000	0.000	0.000	0.000	0.000
200	A	224	ARG	1	0.919	0.944	96.576	0.005	0.005	0.000	0.000	0.000
201	A	225	LEU	0	0.002	0.027	97.602	0.000	0.000	0.000	0.000	0.000
202	A	226	ASN	0	-0.065	-0.038	92.531	0.000	0.000	0.000	0.000	0.000
203	A	227	GLU	-1	-0.878	-0.934	93.684	-0.006	-0.006	0.000	0.000	0.000
204	A	228	LEU	0	-0.017	0.010	96.906	0.000	0.000	0.000	0.000	0.000
205	A	229	GLY	0	0.069	0.037	97.398	0.000	0.000	0.000	0.000	0.000
206	A	230	ALA	0	-0.035	-0.011	96.626	0.000	0.000	0.000	0.000	0.000
207	A	231	SER	0	0.005	-0.014	98.619	0.000	0.000	0.000	0.000	0.000
208	A	232	SER	0	-0.041	-0.026	97.829	0.000	0.000	0.000	0.000	0.000
209	A	233	ILE	0	-0.010	0.027	99.845	0.000	0.000	0.000	0.000	0.000
210	A	234	ASN	0	-0.010	-0.001	94.968	0.000	0.000	0.000	0.000	0.000
211	A	235	PHE	0	0.037	-0.006	97.583	0.000	0.000	0.000	0.000	0.000
212	A	236	VAL	0	-0.034	-0.009	91.375	0.000	0.000	0.000	0.000	0.000
213	A	237	VAL	0	0.028	0.005	93.351	0.000	0.000	0.000	0.000	0.000
214	A	238	ARG	1	0.771	0.870	89.128	0.006	0.006	0.000	0.000	0.000
215	A	239	VAL	0	0.027	0.016	89.774	0.000	0.000	0.000	0.000	0.000
216	A	240	TRP	0	-0.018	-0.021	82.341	0.000	0.000	0.000	0.000	0.000
217	A	241	SER	0	0.060	0.020	85.901	0.000	0.000	0.000	0.000	0.000
218	A	242	ASN	0	0.005	-0.008	83.178	0.000	0.000	0.000	0.000	0.000
219	A	243	SER	0	-0.032	-0.038	78.362	0.000	0.000	0.000	0.000	0.000
220	A	244	GLY	0	-0.057	-0.021	80.591	0.000	0.000	0.000	0.000	0.000
221	A	245	ASP	-1	-0.810	-0.902	81.440	-0.010	-0.010	0.000	0.000	0.000
222	A	246	LEU	0	-0.056	-0.007	81.590	0.000	0.000	0.000	0.000	0.000
223	A	247	GLN	0	0.019	0.013	82.094	0.000	0.000	0.000	0.000	0.000
224	A	248	ASN	0	0.023	-0.006	84.207	0.000	0.000	0.000	0.000	0.000
225	A	249	VAL	0	0.040	0.031	87.106	0.000	0.000	0.000	0.000	0.000
226	A	250	TYR	0	-0.038	-0.010	87.015	0.000	0.000	0.000	0.000	0.000
227	A	251	TRP	0	0.021	-0.017	83.195	0.000	0.000	0.000	0.000	0.000
228	A	252	ASP	-1	-0.807	-0.878	89.897	-0.009	-0.009	0.000	0.000	0.000
229	A	253	VAL	0	-0.013	-0.017	92.343	0.000	0.000	0.000	0.000	0.000
230	A	254	LEU	0	-0.013	0.004	91.125	0.000	0.000	0.000	0.000	0.000
231	A	255	GLU	-1	-0.837	-0.897	93.989	-0.009	-0.009	0.000	0.000	0.000
232	A	256	ARG	1	0.814	0.895	95.894	0.007	0.007	0.000	0.000	0.000
233	A	257	ILE	0	0.013	0.005	95.463	0.000	0.000	0.000	0.000	0.000
234	A	258	LYS	1	0.787	0.879	97.766	0.008	0.008	0.000	0.000	0.000
235	A	259	ARG	1	0.823	0.886	98.238	0.008	0.008	0.000	0.000	0.000
236	A	260	GLU	-1	-0.825	-0.910	101.838	-0.007	-0.007	0.000	0.000	0.000
237	A	261	PHE	0	0.022	-0.008	101.050	0.000	0.000	0.000	0.000	0.000
238	A	262	ASP	-1	-0.795	-0.865	103.427	-0.007	-0.007	0.000	0.000	0.000
239	A	263	ALA	0	-0.055	-0.029	105.653	0.000	0.000	0.000	0.000	0.000
240	A	264	ALA	0	-0.044	-0.022	107.273	0.000	0.000	0.000	0.000	0.000
241	A	265	GLY	0	-0.024	-0.005	108.472	0.000	0.000	0.000	0.000	0.000
242	A	266	ILE	0	-0.042	-0.013	104.184	0.000	0.000	0.000	0.000	0.000
243	A	267	SER	0	0.004	0.003	105.185	0.000	0.000	0.000	0.000	0.000
244	A	268	PHE	0	-0.006	-0.007	98.774	0.000	0.000	0.000	0.000	0.000
245	A	269	PRO	0	-0.036	0.008	100.499	0.000	0.000	0.000	0.000	0.000
246	A	270	TYR	0	0.012	-0.003	99.776	0.000	0.000	0.000	0.000	0.000
247	A	271	PRO	0	-0.002	-0.009	97.447	0.000	0.000	0.000	0.000	0.000
248	A	272	GLN	0	-0.018	-0.015	100.127	0.000	0.000	0.000	0.000	0.000
249	A	273	MET	0	-0.025	-0.025	100.998	0.000	0.000	0.000	0.000	0.000
250	A	274	ASP	-1	-0.879	-0.903	104.612	-0.005	-0.005	0.000	0.000	0.000
251	A	275	VAL	0	-0.062	-0.042	106.536	0.000	0.000	0.000	0.000	0.000
252	A	276	ASN	0	-0.011	-0.011	108.827	0.000	0.000	0.000	0.000	0.000
253	A	277	PHE	0	-0.021	-0.018	110.899	0.000	0.000	0.000	0.000	0.000
254	A	278	LYS	1	0.989	0.986	110.795	0.005	0.005	0.000	0.000	0.000
255	A	279	ARG	1	0.959	0.991	113.865	0.005	0.005	0.000	0.000	0.000
256	A	280	VAL	0	0.035	0.027	112.663	0.000	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:25:LEU)