FMO DATABASE

FMODB ID: LN169

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

Total energy (hartree)

FMO2-HF: Electronic energy	-2462569.95035
FMO2-HF: Nuclear repulsion	2366427.291116
FMO2-HF: Total energy	-96142.659234
FMO2-MP2: Total energy	-96426.125109

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.
-4.083	0.325	0.453	-1.759	-3.101	-0.005

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 : 0.052 / q_NPA : 0.009

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	27	TYR	0	0.030	0.016	3.090	-4.575	-1.082	0.374	-1.487	-2.379	-0.005
4	A	28	ALA	0	0.021	0.010	2.930	-0.381	0.414	0.080	-0.263	-0.612	0.000
5	A	29	VAL	0	0.008	0.007	4.796	0.191	0.311	-0.001	-0.009	-0.110	0.000
6	A	30	ASN	0	-0.024	-0.027	7.993	0.129	0.129	0.000	0.000	0.000	0.000
7	A	31	ILE	0	0.023	0.017	6.893	0.081	0.081	0.000	0.000	0.000	0.000
8	A	32	VAL	0	0.021	0.011	9.221	0.068	0.068	0.000	0.000	0.000	0.000
9	A	33	ALA	0	0.002	0.002	11.735	0.062	0.062	0.000	0.000	0.000	0.000
10	A	34	ALA	0	0.008	0.004	13.145	0.036	0.036	0.000	0.000	0.000	0.000
11	A	35	LEU	0	0.010	0.002	13.105	0.029	0.029	0.000	0.000	0.000	0.000
12	A	36	ALA	0	0.007	0.010	15.812	0.025	0.025	0.000	0.000	0.000	0.000
13	A	37	ILE	0	-0.021	-0.011	17.114	0.021	0.021	0.000	0.000	0.000	0.000
14	A	38	ILE	0	0.020	-0.001	17.591	0.014	0.014	0.000	0.000	0.000	0.000
15	A	39	ILE	0	-0.008	0.001	18.935	0.012	0.012	0.000	0.000	0.000	0.000
16	A	40	VAL	0	0.014	0.002	21.883	0.011	0.011	0.000	0.000	0.000	0.000
17	A	41	GLY	0	0.048	0.017	23.305	0.010	0.010	0.000	0.000	0.000	0.000
18	A	42	LEU	0	-0.015	-0.020	23.341	0.007	0.007	0.000	0.000	0.000	0.000
19	A	43	ILE	0	-0.034	-0.013	25.572	0.006	0.006	0.000	0.000	0.000	0.000
20	A	44	ILE	0	0.023	0.005	27.793	0.006	0.006	0.000	0.000	0.000	0.000
21	A	45	ALA	0	0.033	0.020	29.029	0.005	0.005	0.000	0.000	0.000	0.000
22	A	46	ARG	1	0.917	0.983	29.529	0.078	0.078	0.000	0.000	0.000	0.000
23	A	47	MET	0	-0.008	0.004	32.394	0.002	0.002	0.000	0.000	0.000	0.000
24	A	48	ILE	0	0.022	0.016	32.180	0.004	0.004	0.000	0.000	0.000	0.000
25	A	49	SER	0	-0.035	-0.041	34.445	0.002	0.002	0.000	0.000	0.000	0.000
26	A	50	ASN	0	0.008	0.009	36.632	0.002	0.002	0.000	0.000	0.000	0.000
27	A	51	ALA	0	-0.002	0.005	38.178	0.002	0.002	0.000	0.000	0.000	0.000
28	A	52	VAL	0	-0.010	-0.002	38.999	0.003	0.003	0.000	0.000	0.000	0.000
29	A	53	ASN	0	0.038	-0.012	41.259	0.002	0.002	0.000	0.000	0.000	0.000
30	A	54	ARG	1	0.955	0.990	42.760	0.021	0.021	0.000	0.000	0.000	0.000
31	A	55	LEU	0	-0.002	0.005	44.148	0.001	0.001	0.000	0.000	0.000	0.000
32	A	56	MET	0	0.006	0.018	43.750	0.001	0.001	0.000	0.000	0.000	0.000
33	A	57	ILE	0	0.068	0.028	46.089	0.001	0.001	0.000	0.000	0.000	0.000
34	A	58	SER	0	-0.144	-0.072	48.683	0.001	0.001	0.000	0.000	0.000	0.000
35	A	59	ARG	1	0.889	0.932	50.438	0.010	0.010	0.000	0.000	0.000	0.000
36	A	60	LYS	1	0.975	0.977	51.937	0.011	0.011	0.000	0.000	0.000	0.000
37	A	61	ILE	0	-0.064	-0.022	47.765	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	62	ASP	-1	-0.705	-0.834	50.607	-0.020	-0.020	0.000	0.000	0.000	0.000
39	A	63	ALA	0	-0.019	0.007	48.341	0.000	0.000	0.000	0.000	0.000	0.000
40	A	64	THR	0	0.023	-0.014	46.706	-0.001	-0.001	0.000	0.000	0.000	0.000
41	A	65	VAL	0	-0.026	-0.013	45.876	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	66	ALA	0	0.001	-0.002	45.331	0.000	0.000	0.000	0.000	0.000	0.000
43	A	67	ASP	-1	-0.844	-0.921	42.354	-0.030	-0.030	0.000	0.000	0.000	0.000
44	A	68	PHE	0	-0.035	-0.010	41.086	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	69	LEU	0	0.016	-0.004	40.764	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	70	SER	0	-0.034	-0.021	39.172	-0.001	-0.001	0.000	0.000	0.000	0.000
47	A	71	ALA	0	-0.002	-0.010	36.950	-0.002	-0.002	0.000	0.000	0.000	0.000
48	A	72	LEU	0	-0.010	0.000	35.831	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	73	VAL	0	0.005	0.008	35.240	0.000	0.000	0.000	0.000	0.000	0.000
50	A	74	ARG	1	0.905	0.955	32.881	0.051	0.051	0.000	0.000	0.000	0.000
51	A	75	TYR	0	-0.006	-0.022	31.244	-0.006	-0.006	0.000	0.000	0.000	0.000
52	A	76	GLY	0	0.051	0.035	30.450	-0.002	-0.002	0.000	0.000	0.000	0.000
53	A	77	ILE	0	0.016	0.007	28.547	0.001	0.001	0.000	0.000	0.000	0.000
54	A	78	ILE	0	0.000	0.010	26.395	-0.002	-0.002	0.000	0.000	0.000	0.000
55	A	79	ALA	0	0.023	0.026	25.503	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	80	PHE	0	0.010	-0.005	25.545	0.001	0.001	0.000	0.000	0.000	0.000
57	A	81	THR	0	-0.045	-0.019	22.139	0.003	0.003	0.000	0.000	0.000	0.000
58	A	82	LEU	0	-0.001	-0.003	21.062	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	83	ILE	0	0.000	0.006	20.541	-0.005	-0.005	0.000	0.000	0.000	0.000
60	A	84	ALA	0	-0.004	-0.001	20.647	0.008	0.008	0.000	0.000	0.000	0.000
61	A	85	ALA	0	-0.015	-0.002	17.613	0.010	0.010	0.000	0.000	0.000	0.000
62	A	86	LEU	0	0.027	-0.002	16.062	-0.012	-0.012	0.000	0.000	0.000	0.000
63	A	87	GLY	0	0.019	0.017	16.040	0.004	0.004	0.000	0.000	0.000	0.000
64	A	88	ARG	1	0.875	0.937	13.742	-0.003	-0.003	0.000	0.000	0.000	0.000
65	A	89	VAL	0	-0.022	-0.005	10.609	0.014	0.014	0.000	0.000	0.000	0.000
66	A	90	GLY	0	0.052	0.037	12.611	-0.001	-0.001	0.000	0.000	0.000	0.000
67	A	91	VAL	0	-0.015	-0.002	14.266	0.010	0.010	0.000	0.000	0.000	0.000
68	A	92	GLN	0	0.018	0.000	16.892	0.004	0.004	0.000	0.000	0.000	0.000
69	A	93	THR	0	-0.016	-0.001	19.599	0.004	0.004	0.000	0.000	0.000	0.000
70	A	94	ALA	0	0.011	-0.014	22.285	-0.010	-0.010	0.000	0.000	0.000	0.000
71	A	95	SER	0	0.034	0.019	20.375	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	96	VAL	0	0.023	0.014	20.892	-0.009	-0.009	0.000	0.000	0.000	0.000
73	A	97	ILE	0	0.011	0.001	23.559	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	98	ALA	0	0.020	0.023	26.721	-0.002	-0.002	0.000	0.000	0.000	0.000
75	A	99	VAL	0	-0.005	-0.002	23.328	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	100	LEU	0	-0.009	-0.011	25.222	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	101	GLY	0	0.018	0.020	28.050	0.000	0.000	0.000	0.000	0.000	0.000
78	A	102	ALA	0	-0.005	-0.002	29.527	0.000	0.000	0.000	0.000	0.000	0.000
79	A	103	ALA	0	0.004	-0.003	28.714	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	104	GLY	0	0.005	-0.001	30.826	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	105	LEU	0	0.002	0.006	33.416	0.001	0.001	0.000	0.000	0.000	0.000
82	A	106	VAL	0	0.001	0.000	33.271	0.001	0.001	0.000	0.000	0.000	0.000
83	A	107	VAL	0	-0.002	-0.007	33.333	0.000	0.000	0.000	0.000	0.000	0.000
84	A	108	GLY	0	0.002	-0.004	36.136	0.001	0.001	0.000	0.000	0.000	0.000
85	A	109	LEU	0	-0.015	-0.021	38.489	0.001	0.001	0.000	0.000	0.000	0.000
86	A	110	ALA	0	-0.025	-0.003	38.482	0.001	0.001	0.000	0.000	0.000	0.000
87	A	111	LEU	0	-0.017	-0.002	38.349	0.000	0.000	0.000	0.000	0.000	0.000
88	A	112	GLN	0	0.012	0.022	41.964	0.001	0.001	0.000	0.000	0.000	0.000
89	A	113	GLY	0	0.030	0.010	44.371	0.002	0.002	0.000	0.000	0.000	0.000
90	A	114	SER	0	0.025	0.011	43.921	0.002	0.002	0.000	0.000	0.000	0.000
91	A	115	LEU	0	0.016	0.006	42.766	0.001	0.001	0.000	0.000	0.000	0.000
92	A	116	SER	0	-0.028	-0.003	45.788	0.001	0.001	0.000	0.000	0.000	0.000
93	A	117	ASN	0	0.007	-0.010	49.250	0.002	0.002	0.000	0.000	0.000	0.000
94	A	118	LEU	0	0.032	0.032	45.098	0.000	0.000	0.000	0.000	0.000	0.000
95	A	119	ALA	0	-0.004	-0.002	48.933	0.001	0.001	0.000	0.000	0.000	0.000
96	A	120	ALA	0	0.005	0.002	50.403	0.001	0.001	0.000	0.000	0.000	0.000
97	A	121	GLY	0	0.029	0.010	52.538	0.001	0.001	0.000	0.000	0.000	0.000
98	A	122	VAL	0	-0.009	-0.012	49.895	0.001	0.001	0.000	0.000	0.000	0.000
99	A	123	LEU	0	0.011	0.002	53.179	0.001	0.001	0.000	0.000	0.000	0.000
100	A	124	LEU	0	0.010	0.008	56.056	0.001	0.001	0.000	0.000	0.000	0.000
101	A	125	VAL	0	-0.001	0.000	54.539	0.001	0.001	0.000	0.000	0.000	0.000
102	A	126	MET	0	-0.063	-0.018	55.419	0.000	0.000	0.000	0.000	0.000	0.000
103	A	127	PHE	0	-0.005	-0.007	57.423	0.001	0.001	0.000	0.000	0.000	0.000
104	A	128	ARG	1	0.833	0.933	58.668	0.016	0.016	0.000	0.000	0.000	0.000
105	A	129	PRO	0	0.042	0.028	62.049	0.000	0.000	0.000	0.000	0.000	0.000
106	A	130	PHE	0	0.044	0.013	61.051	0.000	0.000	0.000	0.000	0.000	0.000
107	A	131	ARG	1	0.779	0.870	63.785	0.013	0.013	0.000	0.000	0.000	0.000
108	A	132	ALA	0	0.010	-0.002	62.834	0.000	0.000	0.000	0.000	0.000	0.000
109	A	133	GLY	0	0.011	0.005	64.824	0.000	0.000	0.000	0.000	0.000	0.000
110	A	134	GLU	-1	-0.761	-0.848	67.988	-0.013	-0.013	0.000	0.000	0.000	0.000
111	A	135	TYR	0	0.023	0.013	68.713	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	136	VAL	0	-0.022	-0.018	65.917	0.001	0.001	0.000	0.000	0.000	0.000
113	A	137	ASP	-1	-0.798	-0.903	68.529	-0.014	-0.014	0.000	0.000	0.000	0.000
114	A	138	LEU	0	-0.021	0.000	62.467	0.000	0.000	0.000	0.000	0.000	0.000
115	A	139	GLY	0	0.023	0.012	63.908	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	140	GLY	0	-0.003	-0.007	65.568	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	141	VAL	0	-0.028	-0.013	64.005	0.000	0.000	0.000	0.000	0.000	0.000
118	A	142	ALA	0	0.017	0.005	67.242	0.000	0.000	0.000	0.000	0.000	0.000
119	A	143	GLY	0	0.032	0.000	68.247	0.000	0.000	0.000	0.000	0.000	0.000
120	A	144	THR	0	-0.044	-0.008	68.344	0.001	0.001	0.000	0.000	0.000	0.000
121	A	145	VAL	0	-0.005	0.000	62.856	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	146	LEU	0	-0.051	-0.026	62.344	0.000	0.000	0.000	0.000	0.000	0.000
123	A	147	SER	0	-0.008	-0.033	58.110	0.000	0.000	0.000	0.000	0.000	0.000
124	A	148	VAL	0	0.016	0.018	55.624	0.000	0.000	0.000	0.000	0.000	0.000
125	A	149	GLN	0	-0.028	-0.014	52.595	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	150	ILE	0	0.010	0.001	45.620	0.001	0.001	0.000	0.000	0.000	0.000
127	A	151	PHE	0	0.023	0.001	44.692	0.000	0.000	0.000	0.000	0.000	0.000
128	A	152	SER	0	0.031	0.014	50.908	0.000	0.000	0.000	0.000	0.000	0.000
129	A	153	THR	0	-0.002	0.011	54.594	0.000	0.000	0.000	0.000	0.000	0.000
130	A	154	THR	0	-0.002	0.009	58.087	0.000	0.000	0.000	0.000	0.000	0.000
131	A	155	MET	0	-0.002	0.011	60.228	0.001	0.001	0.000	0.000	0.000	0.000
132	A	156	ARG	1	0.968	0.984	64.029	0.018	0.018	0.000	0.000	0.000	0.000
133	A	157	THR	0	-0.015	-0.028	66.872	0.000	0.000	0.000	0.000	0.000	0.000
134	A	158	ALA	0	0.027	0.001	69.769	0.000	0.000	0.000	0.000	0.000	0.000
135	A	159	ASP	-1	-0.798	-0.840	72.151	-0.017	-0.017	0.000	0.000	0.000	0.000
136	A	160	GLY	0	0.017	0.010	70.159	0.000	0.000	0.000	0.000	0.000	0.000
137	A	161	LYS	1	0.841	0.900	66.640	0.017	0.017	0.000	0.000	0.000	0.000
138	A	162	ILE	0	-0.004	0.000	61.116	0.000	0.000	0.000	0.000	0.000	0.000
139	A	163	ILE	0	0.001	-0.001	62.062	0.000	0.000	0.000	0.000	0.000	0.000
140	A	164	VAL	0	-0.005	-0.004	55.787	0.000	0.000	0.000	0.000	0.000	0.000
141	A	165	ILE	0	0.008	0.004	58.482	0.000	0.000	0.000	0.000	0.000	0.000
142	A	166	PRO	0	0.018	0.004	53.615	0.000	0.000	0.000	0.000	0.000	0.000
143	A	167	ASN	0	0.027	0.005	52.832	0.002	0.002	0.000	0.000	0.000	0.000
144	A	168	GLY	0	0.010	-0.003	54.122	0.001	0.001	0.000	0.000	0.000	0.000
145	A	169	LYS	1	0.827	0.910	54.955	0.018	0.018	0.000	0.000	0.000	0.000
146	A	170	ILE	0	-0.036	-0.011	58.147	0.001	0.001	0.000	0.000	0.000	0.000
147	A	171	ILE	0	-0.019	-0.020	55.606	0.001	0.001	0.000	0.000	0.000	0.000
148	A	172	ALA	0	-0.026	0.001	57.297	0.001	0.001	0.000	0.000	0.000	0.000
149	A	173	GLY	0	0.026	0.016	59.422	0.000	0.000	0.000	0.000	0.000	0.000
150	A	174	ASN	0	-0.035	-0.017	62.945	0.000	0.000	0.000	0.000	0.000	0.000
151	A	175	ILE	0	-0.014	-0.004	62.085	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	176	ILE	0	-0.003	0.009	66.531	0.001	0.001	0.000	0.000	0.000	0.000
153	A	177	ASN	0	-0.044	-0.050	68.454	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	178	PHE	0	-0.001	-0.005	71.023	0.001	0.001	0.000	0.000	0.000	0.000
155	A	179	SER	0	0.008	0.001	72.263	0.000	0.000	0.000	0.000	0.000	0.000
156	A	180	ARG	1	0.892	0.948	68.485	0.011	0.011	0.000	0.000	0.000	0.000
157	A	181	GLU	-1	-0.845	-0.897	73.226	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	182	PRO	0	-0.005	0.004	76.782	0.000	0.000	0.000	0.000	0.000	0.000
159	A	183	VAL	0	0.018	0.015	79.116	0.000	0.000	0.000	0.000	0.000	0.000
160	A	184	ARG	1	0.909	0.945	77.726	0.011	0.011	0.000	0.000	0.000	0.000
161	A	185	ARG	1	0.814	0.893	82.446	0.007	0.007	0.000	0.000	0.000	0.000
162	A	186	ASN	0	-0.003	-0.008	84.359	-0.001	-0.001	0.000	0.000	0.000	0.000
163	A	187	GLU	-1	-0.821	-0.914	86.867	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	188	PHE	0	-0.019	-0.005	88.414	0.000	0.000	0.000	0.000	0.000	0.000
165	A	189	ILE	0	0.002	-0.001	89.740	0.000	0.000	0.000	0.000	0.000	0.000
166	A	190	ILE	0	-0.016	-0.002	93.069	0.000	0.000	0.000	0.000	0.000	0.000
167	A	191	GLY	0	0.028	0.024	96.528	0.000	0.000	0.000	0.000	0.000	0.000
168	A	192	VAL	0	-0.026	-0.025	98.431	0.000	0.000	0.000	0.000	0.000	0.000
169	A	193	ALA	0	0.052	0.025	102.257	0.000	0.000	0.000	0.000	0.000	0.000
170	A	194	TYR	0	-0.021	-0.042	101.361	0.000	0.000	0.000	0.000	0.000	0.000
171	A	195	ASP	-1	-0.926	-0.951	106.483	-0.006	-0.006	0.000	0.000	0.000	0.000
172	A	196	SER	0	-0.043	-0.031	106.131	0.000	0.000	0.000	0.000	0.000	0.000
173	A	197	ASP	-1	-0.832	-0.905	108.082	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	198	ILE	0	0.025	-0.010	104.931	0.000	0.000	0.000	0.000	0.000	0.000
175	A	199	ASP	-1	-0.835	-0.916	105.633	-0.005	-0.005	0.000	0.000	0.000	0.000
176	A	200	GLN	0	-0.003	0.001	107.243	0.000	0.000	0.000	0.000	0.000	0.000
177	A	201	VAL	0	0.020	0.014	102.176	0.000	0.000	0.000	0.000	0.000	0.000
178	A	202	LYS	1	0.794	0.883	102.198	0.005	0.005	0.000	0.000	0.000	0.000
179	A	203	GLN	0	0.041	0.035	102.806	0.000	0.000	0.000	0.000	0.000	0.000
180	A	204	ILE	0	0.017	0.019	102.867	0.000	0.000	0.000	0.000	0.000	0.000
181	A	205	LEU	0	0.016	0.010	98.140	0.000	0.000	0.000	0.000	0.000	0.000
182	A	206	THR	0	-0.026	-0.031	99.381	0.000	0.000	0.000	0.000	0.000	0.000
183	A	207	ASN	0	-0.046	-0.042	100.427	0.000	0.000	0.000	0.000	0.000	0.000
184	A	208	ILE	0	-0.012	0.020	97.434	0.000	0.000	0.000	0.000	0.000	0.000
185	A	209	ILE	0	-0.011	-0.009	95.216	0.000	0.000	0.000	0.000	0.000	0.000
186	A	210	GLN	0	0.004	-0.004	96.621	0.000	0.000	0.000	0.000	0.000	0.000
187	A	211	SER	0	-0.035	-0.018	98.922	0.000	0.000	0.000	0.000	0.000	0.000
188	A	212	GLU	-1	-0.775	-0.838	93.227	-0.009	-0.009	0.000	0.000	0.000	0.000
189	A	213	ASP	-1	-0.886	-0.942	94.450	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	214	ARG	1	0.699	0.807	89.220	0.009	0.009	0.000	0.000	0.000	0.000
191	A	215	ILE	0	-0.047	-0.003	89.533	0.000	0.000	0.000	0.000	0.000	0.000
192	A	216	LEU	0	-0.014	-0.014	86.834	0.000	0.000	0.000	0.000	0.000	0.000
193	A	217	LYS	1	0.797	0.874	90.810	0.007	0.007	0.000	0.000	0.000	0.000
194	A	218	ASP	-1	-0.906	-0.942	89.512	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	219	ARG	1	0.849	0.925	82.135	0.007	0.007	0.000	0.000	0.000	0.000
196	A	220	GLU	-1	-0.814	-0.875	88.675	-0.007	-0.007	0.000	0.000	0.000	0.000
197	A	221	MET	0	0.058	0.023	91.254	0.000	0.000	0.000	0.000	0.000	0.000
198	A	222	THR	0	-0.073	-0.048	92.123	0.000	0.000	0.000	0.000	0.000	0.000
199	A	223	VAL	0	0.035	0.033	94.691	0.000	0.000	0.000	0.000	0.000	0.000
200	A	224	ARG	1	0.902	0.944	96.360	0.005	0.005	0.000	0.000	0.000	0.000
201	A	225	LEU	0	0.022	0.031	97.821	0.000	0.000	0.000	0.000	0.000	0.000
202	A	226	ASN	0	-0.061	-0.042	92.339	0.000	0.000	0.000	0.000	0.000	0.000
203	A	227	GLU	-1	-0.893	-0.940	93.952	-0.007	-0.007	0.000	0.000	0.000	0.000
204	A	228	LEU	0	-0.012	0.008	96.943	0.000	0.000	0.000	0.000	0.000	0.000
205	A	229	GLY	0	0.072	0.043	97.304	0.000	0.000	0.000	0.000	0.000	0.000
206	A	230	ALA	0	-0.004	-0.011	96.845	0.000	0.000	0.000	0.000	0.000	0.000
207	A	231	SER	0	-0.042	-0.028	98.728	0.000	0.000	0.000	0.000	0.000	0.000
208	A	232	SER	0	-0.031	-0.017	98.192	0.000	0.000	0.000	0.000	0.000	0.000
209	A	233	ILE	0	-0.007	0.027	100.162	0.000	0.000	0.000	0.000	0.000	0.000
210	A	234	ASN	0	0.006	0.002	95.044	0.000	0.000	0.000	0.000	0.000	0.000
211	A	235	PHE	0	0.058	0.010	97.498	0.000	0.000	0.000	0.000	0.000	0.000
212	A	236	VAL	0	-0.052	-0.022	91.614	0.000	0.000	0.000	0.000	0.000	0.000
213	A	237	VAL	0	0.035	0.013	93.367	0.000	0.000	0.000	0.000	0.000	0.000
214	A	238	ARG	1	0.800	0.898	89.202	0.006	0.006	0.000	0.000	0.000	0.000
215	A	239	VAL	0	0.039	0.022	89.779	0.000	0.000	0.000	0.000	0.000	0.000
216	A	240	TRP	0	-0.031	-0.013	82.295	0.000	0.000	0.000	0.000	0.000	0.000
217	A	241	SER	0	0.055	0.014	86.010	0.000	0.000	0.000	0.000	0.000	0.000
218	A	242	ASN	0	0.006	-0.015	83.317	0.000	0.000	0.000	0.000	0.000	0.000
219	A	243	SER	0	-0.069	-0.074	78.730	0.000	0.000	0.000	0.000	0.000	0.000
220	A	244	GLY	0	-0.052	-0.008	80.156	0.000	0.000	0.000	0.000	0.000	0.000
221	A	245	ASP	-1	-0.805	-0.904	81.382	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	246	LEU	0	-0.059	-0.007	81.743	0.000	0.000	0.000	0.000	0.000	0.000
223	A	247	GLN	0	0.016	0.004	82.060	0.000	0.000	0.000	0.000	0.000	0.000
224	A	248	ASN	0	-0.027	-0.023	84.224	0.000	0.000	0.000	0.000	0.000	0.000
225	A	249	VAL	0	0.044	0.018	87.076	0.000	0.000	0.000	0.000	0.000	0.000
226	A	250	TYR	0	-0.055	-0.014	86.905	0.000	0.000	0.000	0.000	0.000	0.000
227	A	251	TRP	0	0.009	-0.012	83.214	0.000	0.000	0.000	0.000	0.000	0.000
228	A	252	ASP	-1	-0.790	-0.865	90.094	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	253	VAL	0	-0.004	-0.004	92.448	0.000	0.000	0.000	0.000	0.000	0.000
230	A	254	LEU	0	0.003	0.010	91.133	0.000	0.000	0.000	0.000	0.000	0.000
231	A	255	GLU	-1	-0.848	-0.898	94.077	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	256	ARG	1	0.819	0.892	95.855	0.007	0.007	0.000	0.000	0.000	0.000
233	A	257	ILE	0	0.009	-0.004	95.574	0.000	0.000	0.000	0.000	0.000	0.000
234	A	258	LYS	1	0.791	0.889	97.869	0.008	0.008	0.000	0.000	0.000	0.000
235	A	259	ARG	1	0.805	0.871	98.007	0.009	0.009	0.000	0.000	0.000	0.000
236	A	260	GLU	-1	-0.815	-0.902	101.720	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	261	PHE	0	0.014	-0.010	101.341	0.000	0.000	0.000	0.000	0.000	0.000
238	A	262	ASP	-1	-0.792	-0.874	103.580	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	263	ALA	0	-0.048	-0.022	105.785	0.000	0.000	0.000	0.000	0.000	0.000
240	A	264	ALA	0	-0.039	-0.011	107.315	0.000	0.000	0.000	0.000	0.000	0.000
241	A	265	GLY	0	-0.012	-0.002	108.752	0.000	0.000	0.000	0.000	0.000	0.000
242	A	266	ILE	0	-0.048	-0.021	104.374	0.000	0.000	0.000	0.000	0.000	0.000
243	A	267	SER	0	0.014	0.007	105.037	0.000	0.000	0.000	0.000	0.000	0.000
244	A	268	PHE	0	0.016	0.005	98.869	0.000	0.000	0.000	0.000	0.000	0.000
245	A	269	PRO	0	-0.058	0.001	100.762	0.000	0.000	0.000	0.000	0.000	0.000
246	A	270	TYR	0	0.015	-0.002	99.960	0.000	0.000	0.000	0.000	0.000	0.000
247	A	271	PRO	0	0.001	-0.013	97.562	0.000	0.000	0.000	0.000	0.000	0.000
248	A	272	GLN	0	-0.028	-0.013	100.298	0.000	0.000	0.000	0.000	0.000	0.000
249	A	273	MET	0	-0.009	-0.017	100.870	0.000	0.000	0.000	0.000	0.000	0.000
250	A	274	ASP	-1	-0.858	-0.910	104.776	-0.006	-0.006	0.000	0.000	0.000	0.000
251	A	275	VAL	0	-0.053	-0.030	106.603	0.000	0.000	0.000	0.000	0.000	0.000
252	A	276	ASN	0	-0.035	-0.017	108.768	0.000	0.000	0.000	0.000	0.000	0.000
253	A	277	PHE	0	-0.019	-0.012	110.942	0.000	0.000	0.000	0.000	0.000	0.000
254	A	278	LYS	1	0.959	0.980	110.664	0.005	0.005	0.000	0.000	0.000	0.000
255	A	279	ARG	1	0.947	0.975	114.518	0.005	0.005	0.000	0.000	0.000	0.000
256	A	280	VAL	0	0.045	0.031	112.711	0.000	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)