FMO DATABASE

FMODB ID: JQ1R9

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	OptH
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	-2457980.41499
FMO2-HF: Nuclear repulsion	2361839.928351
FMO2-HF: Total energy	-96140.486639
FMO2-MP2: Total energy	-96424.095687

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.
-3.358	0.706	0.423	-1.556	-2.933	0.002

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 : 0.040 / q_NPA : 0.002

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	0.000	0.007	2.974	-3.457	-0.416	0.128	-1.235	-1.934	0.002
4	A	28	ALA	0	-0.003	0.005	2.743	-0.598	0.284	0.296	-0.310	-0.869	0.000
5	A	29	VAL	0	0.040	0.020	4.418	-0.026	0.115	-0.001	-0.011	-0.130	0.000
6	A	30	ASN	0	-0.044	-0.051	7.497	0.180	0.180	0.000	0.000	0.000	0.000
7	A	31	ILE	0	0.043	0.032	7.576	0.074	0.074	0.000	0.000	0.000	0.000
8	A	32	VAL	0	0.024	0.006	9.050	0.069	0.069	0.000	0.000	0.000	0.000
9	A	33	ALA	0	-0.014	-0.009	11.272	0.066	0.066	0.000	0.000	0.000	0.000
10	A	34	ALA	0	0.010	0.007	12.702	0.042	0.042	0.000	0.000	0.000	0.000
11	A	35	LEU	0	0.009	0.003	13.425	0.034	0.034	0.000	0.000	0.000	0.000
12	A	36	ALA	0	0.011	0.014	15.631	0.029	0.029	0.000	0.000	0.000	0.000
13	A	37	ILE	0	0.020	0.005	17.384	0.022	0.022	0.000	0.000	0.000	0.000
14	A	38	ILE	0	0.033	0.019	18.365	0.017	0.017	0.000	0.000	0.000	0.000
15	A	39	ILE	0	-0.014	0.001	19.088	0.013	0.013	0.000	0.000	0.000	0.000
16	A	40	VAL	0	0.011	0.003	21.651	0.012	0.012	0.000	0.000	0.000	0.000
17	A	41	GLY	0	0.047	0.014	22.924	0.011	0.011	0.000	0.000	0.000	0.000
18	A	42	LEU	0	-0.007	-0.023	23.393	0.008	0.008	0.000	0.000	0.000	0.000
19	A	43	ILE	0	-0.029	-0.009	26.118	0.007	0.007	0.000	0.000	0.000	0.000
20	A	44	ILE	0	0.002	0.000	27.401	0.006	0.006	0.000	0.000	0.000	0.000
21	A	45	ALA	0	-0.002	0.002	28.653	0.006	0.006	0.000	0.000	0.000	0.000
22	A	46	ARG	1	0.911	0.940	30.144	0.078	0.078	0.000	0.000	0.000	0.000
23	A	47	MET	0	0.001	0.008	32.061	0.002	0.002	0.000	0.000	0.000	0.000
24	A	48	ILE	0	0.032	0.027	33.049	0.004	0.004	0.000	0.000	0.000	0.000
25	A	49	SER	0	-0.035	-0.028	34.399	0.001	0.001	0.000	0.000	0.000	0.000
26	A	50	ASN	0	0.045	0.026	36.359	0.003	0.003	0.000	0.000	0.000	0.000
27	A	51	ALA	0	-0.032	-0.012	37.795	0.002	0.002	0.000	0.000	0.000	0.000
28	A	52	VAL	0	-0.019	0.008	38.605	0.003	0.003	0.000	0.000	0.000	0.000
29	A	53	ASN	0	0.020	-0.018	40.965	0.001	0.001	0.000	0.000	0.000	0.000
30	A	54	ARG	1	0.994	1.003	42.389	0.023	0.023	0.000	0.000	0.000	0.000
31	A	55	LEU	0	0.012	0.012	43.867	0.001	0.001	0.000	0.000	0.000	0.000
32	A	56	MET	0	-0.011	0.010	43.939	0.001	0.001	0.000	0.000	0.000	0.000
33	A	57	ILE	0	0.010	0.008	45.822	0.001	0.001	0.000	0.000	0.000	0.000
34	A	58	SER	0	-0.093	-0.059	48.438	0.001	0.001	0.000	0.000	0.000	0.000
35	A	59	ARG	1	0.903	0.961	49.993	0.010	0.010	0.000	0.000	0.000	0.000
36	A	60	LYS	1	0.990	0.975	51.587	0.011	0.011	0.000	0.000	0.000	0.000
37	A	61	ILE	0	-0.093	-0.034	47.608	-0.001	-0.001	0.000	0.000	0.000	0.000
38	A	62	ASP	-1	-0.778	-0.901	50.434	-0.018	-0.018	0.000	0.000	0.000	0.000
39	A	63	ALA	0	0.002	0.005	48.485	0.000	0.000	0.000	0.000	0.000	0.000
40	A	64	THR	0	0.064	0.040	46.779	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	65	VAL	0	0.003	-0.001	45.709	-0.001	-0.001	0.000	0.000	0.000	0.000
42	A	66	ALA	0	0.007	-0.006	45.173	0.000	0.000	0.000	0.000	0.000	0.000
43	A	67	ASP	-1	-0.888	-0.935	42.228	-0.032	-0.032	0.000	0.000	0.000	0.000
44	A	68	PHE	0	-0.039	-0.021	40.923	-0.002	-0.002	0.000	0.000	0.000	0.000
45	A	69	LEU	0	0.030	0.001	40.540	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	70	SER	0	-0.021	-0.001	39.208	0.000	0.000	0.000	0.000	0.000	0.000
47	A	71	ALA	0	-0.032	-0.028	36.829	-0.001	-0.001	0.000	0.000	0.000	0.000
48	A	72	LEU	0	0.016	0.007	35.829	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	73	VAL	0	0.009	0.018	34.719	0.000	0.000	0.000	0.000	0.000	0.000
50	A	74	ARG	1	0.911	0.969	32.255	0.054	0.054	0.000	0.000	0.000	0.000
51	A	75	TYR	0	-0.008	-0.028	31.101	-0.005	-0.005	0.000	0.000	0.000	0.000
52	A	76	GLY	0	0.057	0.044	30.585	-0.001	-0.001	0.000	0.000	0.000	0.000
53	A	77	ILE	0	0.027	0.003	28.498	0.001	0.001	0.000	0.000	0.000	0.000
54	A	78	ILE	0	-0.034	-0.025	26.347	-0.001	-0.001	0.000	0.000	0.000	0.000
55	A	79	ALA	0	0.023	0.021	25.618	-0.006	-0.006	0.000	0.000	0.000	0.000
56	A	80	PHE	0	0.004	-0.001	25.803	0.002	0.002	0.000	0.000	0.000	0.000
57	A	81	THR	0	-0.051	-0.014	21.946	0.003	0.003	0.000	0.000	0.000	0.000
58	A	82	LEU	0	0.011	-0.004	21.015	-0.005	-0.005	0.000	0.000	0.000	0.000
59	A	83	ILE	0	0.007	0.018	20.729	-0.003	-0.003	0.000	0.000	0.000	0.000
60	A	84	ALA	0	-0.021	-0.012	20.632	0.009	0.009	0.000	0.000	0.000	0.000
61	A	85	ALA	0	-0.031	-0.017	17.619	0.007	0.007	0.000	0.000	0.000	0.000
62	A	86	LEU	0	0.029	0.009	15.963	-0.015	-0.015	0.000	0.000	0.000	0.000
63	A	87	GLY	0	0.014	0.020	15.782	0.005	0.005	0.000	0.000	0.000	0.000
64	A	88	ARG	1	0.902	0.959	14.000	-0.015	-0.015	0.000	0.000	0.000	0.000
65	A	89	VAL	0	-0.018	-0.010	10.284	-0.001	-0.001	0.000	0.000	0.000	0.000
66	A	90	GLY	0	0.028	0.029	12.638	0.001	0.001	0.000	0.000	0.000	0.000
67	A	91	VAL	0	0.005	-0.003	14.562	-0.002	-0.002	0.000	0.000	0.000	0.000
68	A	92	GLN	0	0.017	0.011	17.321	0.004	0.004	0.000	0.000	0.000	0.000
69	A	93	THR	0	0.018	0.021	20.006	-0.001	-0.001	0.000	0.000	0.000	0.000
70	A	94	ALA	0	-0.012	-0.025	22.566	-0.011	-0.011	0.000	0.000	0.000	0.000
71	A	95	SER	0	0.055	0.018	20.700	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	96	VAL	0	0.008	0.012	21.223	-0.010	-0.010	0.000	0.000	0.000	0.000
73	A	97	ILE	0	-0.001	0.001	23.892	-0.006	-0.006	0.000	0.000	0.000	0.000
74	A	98	ALA	0	0.001	0.011	26.623	-0.003	-0.003	0.000	0.000	0.000	0.000
75	A	99	VAL	0	0.028	0.008	23.439	-0.003	-0.003	0.000	0.000	0.000	0.000
76	A	100	LEU	0	-0.007	-0.010	25.452	-0.004	-0.004	0.000	0.000	0.000	0.000
77	A	101	GLY	0	0.028	0.030	27.997	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	102	ALA	0	0.008	0.006	29.552	0.000	0.000	0.000	0.000	0.000	0.000
79	A	103	ALA	0	-0.013	-0.007	28.545	-0.001	-0.001	0.000	0.000	0.000	0.000
80	A	104	GLY	0	0.005	-0.005	30.623	-0.001	-0.001	0.000	0.000	0.000	0.000
81	A	105	LEU	0	0.006	0.011	33.284	0.000	0.000	0.000	0.000	0.000	0.000
82	A	106	VAL	0	0.010	-0.004	33.343	0.001	0.001	0.000	0.000	0.000	0.000
83	A	107	VAL	0	-0.019	-0.013	33.497	0.000	0.000	0.000	0.000	0.000	0.000
84	A	108	GLY	0	-0.014	-0.016	36.114	0.001	0.001	0.000	0.000	0.000	0.000
85	A	109	LEU	0	-0.041	-0.022	38.724	0.001	0.001	0.000	0.000	0.000	0.000
86	A	110	ALA	0	0.002	0.010	38.647	0.001	0.001	0.000	0.000	0.000	0.000
87	A	111	LEU	0	-0.032	-0.009	39.155	0.000	0.000	0.000	0.000	0.000	0.000
88	A	112	GLN	0	0.052	0.017	41.881	0.001	0.001	0.000	0.000	0.000	0.000
89	A	113	GLY	0	0.032	0.037	44.336	0.001	0.001	0.000	0.000	0.000	0.000
90	A	114	SER	0	0.002	-0.007	44.278	0.001	0.001	0.000	0.000	0.000	0.000
91	A	115	LEU	0	0.035	0.024	42.487	0.001	0.001	0.000	0.000	0.000	0.000
92	A	116	SER	0	-0.044	-0.034	45.590	0.001	0.001	0.000	0.000	0.000	0.000
93	A	117	ASN	0	0.013	0.005	49.051	0.002	0.002	0.000	0.000	0.000	0.000
94	A	118	LEU	0	-0.009	-0.005	44.757	0.000	0.000	0.000	0.000	0.000	0.000
95	A	119	ALA	0	-0.017	-0.010	48.837	0.001	0.001	0.000	0.000	0.000	0.000
96	A	120	ALA	0	0.015	0.015	50.291	0.001	0.001	0.000	0.000	0.000	0.000
97	A	121	GLY	0	0.025	0.010	52.399	0.001	0.001	0.000	0.000	0.000	0.000
98	A	122	VAL	0	-0.006	-0.004	49.942	0.001	0.001	0.000	0.000	0.000	0.000
99	A	123	LEU	0	0.021	0.013	53.126	0.001	0.001	0.000	0.000	0.000	0.000
100	A	124	LEU	0	0.034	0.008	55.932	0.001	0.001	0.000	0.000	0.000	0.000
101	A	125	VAL	0	0.011	0.001	54.717	0.001	0.001	0.000	0.000	0.000	0.000
102	A	126	MET	0	-0.098	-0.046	54.990	0.000	0.000	0.000	0.000	0.000	0.000
103	A	127	PHE	0	-0.018	-0.010	57.343	0.001	0.001	0.000	0.000	0.000	0.000
104	A	128	ARG	1	0.802	0.927	59.212	0.015	0.015	0.000	0.000	0.000	0.000
105	A	129	PRO	0	0.010	0.021	61.738	0.000	0.000	0.000	0.000	0.000	0.000
106	A	130	PHE	0	0.063	0.018	60.754	0.000	0.000	0.000	0.000	0.000	0.000
107	A	131	ARG	1	0.899	0.964	63.411	0.013	0.013	0.000	0.000	0.000	0.000
108	A	132	ALA	0	0.012	-0.014	62.556	0.000	0.000	0.000	0.000	0.000	0.000
109	A	133	GLY	0	-0.004	-0.007	64.449	0.000	0.000	0.000	0.000	0.000	0.000
110	A	134	GLU	-1	-0.801	-0.884	67.550	-0.012	-0.012	0.000	0.000	0.000	0.000
111	A	135	TYR	0	-0.024	0.002	68.364	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	136	VAL	0	-0.009	-0.022	65.798	0.001	0.001	0.000	0.000	0.000	0.000
113	A	137	ASP	-1	-0.817	-0.932	68.758	-0.013	-0.013	0.000	0.000	0.000	0.000
114	A	138	LEU	0	-0.052	-0.030	62.324	0.000	0.000	0.000	0.000	0.000	0.000
115	A	139	GLY	0	0.004	0.003	64.413	-0.001	-0.001	0.000	0.000	0.000	0.000
116	A	140	GLY	0	-0.040	-0.015	65.778	-0.001	-0.001	0.000	0.000	0.000	0.000
117	A	141	VAL	0	-0.013	0.000	64.262	0.000	0.000	0.000	0.000	0.000	0.000
118	A	142	ALA	0	0.045	0.011	67.612	0.000	0.000	0.000	0.000	0.000	0.000
119	A	143	GLY	0	0.013	-0.009	67.959	0.000	0.000	0.000	0.000	0.000	0.000
120	A	144	THR	0	-0.030	-0.012	68.404	0.001	0.001	0.000	0.000	0.000	0.000
121	A	145	VAL	0	-0.001	0.013	62.507	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	146	LEU	0	-0.047	-0.021	61.875	0.000	0.000	0.000	0.000	0.000	0.000
123	A	147	SER	0	-0.022	-0.028	57.804	0.000	0.000	0.000	0.000	0.000	0.000
124	A	148	VAL	0	0.030	0.028	55.624	0.000	0.000	0.000	0.000	0.000	0.000
125	A	149	GLN	0	-0.017	-0.017	52.475	-0.001	-0.001	0.000	0.000	0.000	0.000
126	A	150	ILE	0	0.021	0.008	45.639	0.001	0.001	0.000	0.000	0.000	0.000
127	A	151	PHE	0	0.032	0.013	44.838	0.001	0.001	0.000	0.000	0.000	0.000
128	A	152	SER	0	0.035	0.028	50.965	0.001	0.001	0.000	0.000	0.000	0.000
129	A	153	THR	0	0.015	0.007	54.408	0.000	0.000	0.000	0.000	0.000	0.000
130	A	154	THR	0	0.001	0.016	57.884	0.000	0.000	0.000	0.000	0.000	0.000
131	A	155	MET	0	-0.022	0.011	60.209	0.001	0.001	0.000	0.000	0.000	0.000
132	A	156	ARG	1	0.990	0.985	64.021	0.018	0.018	0.000	0.000	0.000	0.000
133	A	157	THR	0	-0.014	-0.003	66.705	0.001	0.001	0.000	0.000	0.000	0.000
134	A	158	ALA	0	0.043	0.007	69.443	0.000	0.000	0.000	0.000	0.000	0.000
135	A	159	ASP	-1	-0.854	-0.921	71.930	-0.016	-0.016	0.000	0.000	0.000	0.000
136	A	160	GLY	0	-0.002	0.002	69.627	0.000	0.000	0.000	0.000	0.000	0.000
137	A	161	LYS	1	0.870	0.943	66.560	0.016	0.016	0.000	0.000	0.000	0.000
138	A	162	ILE	0	0.001	0.000	61.054	0.000	0.000	0.000	0.000	0.000	0.000
139	A	163	ILE	0	0.015	0.005	61.793	0.000	0.000	0.000	0.000	0.000	0.000
140	A	164	VAL	0	-0.010	-0.011	55.646	0.000	0.000	0.000	0.000	0.000	0.000
141	A	165	ILE	0	0.006	0.008	58.201	0.000	0.000	0.000	0.000	0.000	0.000
142	A	166	PRO	0	0.003	-0.001	53.700	0.000	0.000	0.000	0.000	0.000	0.000
143	A	167	ASN	0	0.017	-0.023	52.677	0.002	0.002	0.000	0.000	0.000	0.000
144	A	168	GLY	0	0.031	0.008	53.715	0.001	0.001	0.000	0.000	0.000	0.000
145	A	169	LYS	1	0.903	0.957	54.503	0.017	0.017	0.000	0.000	0.000	0.000
146	A	170	ILE	0	-0.035	-0.023	57.591	0.001	0.001	0.000	0.000	0.000	0.000
147	A	171	ILE	0	-0.013	0.000	55.645	0.001	0.001	0.000	0.000	0.000	0.000
148	A	172	ALA	0	-0.024	0.002	57.561	0.001	0.001	0.000	0.000	0.000	0.000
149	A	173	GLY	0	-0.005	0.007	59.565	0.001	0.001	0.000	0.000	0.000	0.000
150	A	174	ASN	0	-0.014	-0.014	62.855	0.000	0.000	0.000	0.000	0.000	0.000
151	A	175	ILE	0	-0.004	-0.004	62.238	-0.001	-0.001	0.000	0.000	0.000	0.000
152	A	176	ILE	0	-0.006	0.024	66.526	0.001	0.001	0.000	0.000	0.000	0.000
153	A	177	ASN	0	-0.045	-0.059	68.045	-0.001	-0.001	0.000	0.000	0.000	0.000
154	A	178	PHE	0	-0.018	-0.026	70.696	0.001	0.001	0.000	0.000	0.000	0.000
155	A	179	SER	0	-0.014	-0.015	71.862	0.000	0.000	0.000	0.000	0.000	0.000
156	A	180	ARG	1	0.913	0.983	67.800	0.011	0.011	0.000	0.000	0.000	0.000
157	A	181	GLU	-1	-0.933	-0.951	72.738	-0.008	-0.008	0.000	0.000	0.000	0.000
158	A	182	PRO	0	-0.015	-0.003	76.258	0.000	0.000	0.000	0.000	0.000	0.000
159	A	183	VAL	0	0.010	0.001	78.822	0.000	0.000	0.000	0.000	0.000	0.000
160	A	184	ARG	1	0.934	0.968	77.817	0.010	0.010	0.000	0.000	0.000	0.000
161	A	185	ARG	1	0.944	0.968	82.233	0.007	0.007	0.000	0.000	0.000	0.000
162	A	186	ASN	0	0.007	0.021	84.434	0.000	0.000	0.000	0.000	0.000	0.000
163	A	187	GLU	-1	-0.895	-0.970	86.624	-0.007	-0.007	0.000	0.000	0.000	0.000
164	A	188	PHE	0	-0.009	0.004	88.491	0.000	0.000	0.000	0.000	0.000	0.000
165	A	189	ILE	0	0.016	0.000	90.139	0.000	0.000	0.000	0.000	0.000	0.000
166	A	190	ILE	0	0.000	0.009	92.766	0.000	0.000	0.000	0.000	0.000	0.000
167	A	191	GLY	0	0.023	0.023	96.132	0.000	0.000	0.000	0.000	0.000	0.000
168	A	192	VAL	0	-0.013	-0.020	98.277	0.000	0.000	0.000	0.000	0.000	0.000
169	A	193	ALA	0	0.046	0.017	102.043	0.000	0.000	0.000	0.000	0.000	0.000
170	A	194	TYR	0	-0.020	-0.059	101.305	0.000	0.000	0.000	0.000	0.000	0.000
171	A	195	ASP	-1	-0.968	-0.965	106.256	-0.005	-0.005	0.000	0.000	0.000	0.000
172	A	196	SER	0	-0.017	-0.005	106.202	0.000	0.000	0.000	0.000	0.000	0.000
173	A	197	ASP	-1	-0.844	-0.926	108.316	-0.005	-0.005	0.000	0.000	0.000	0.000
174	A	198	ILE	0	-0.005	-0.017	104.630	0.000	0.000	0.000	0.000	0.000	0.000
175	A	199	ASP	-1	-0.902	-0.954	105.627	-0.004	-0.004	0.000	0.000	0.000	0.000
176	A	200	GLN	0	-0.042	-0.019	107.018	0.000	0.000	0.000	0.000	0.000	0.000
177	A	201	VAL	0	0.037	0.016	102.008	0.000	0.000	0.000	0.000	0.000	0.000
178	A	202	LYS	1	0.919	0.953	102.065	0.004	0.004	0.000	0.000	0.000	0.000
179	A	203	GLN	0	0.040	0.027	102.610	0.000	0.000	0.000	0.000	0.000	0.000
180	A	204	ILE	0	0.015	0.016	102.707	0.000	0.000	0.000	0.000	0.000	0.000
181	A	205	LEU	0	0.018	0.004	97.645	0.000	0.000	0.000	0.000	0.000	0.000
182	A	206	THR	0	-0.013	-0.013	99.448	0.000	0.000	0.000	0.000	0.000	0.000
183	A	207	ASN	0	-0.001	-0.018	100.451	0.000	0.000	0.000	0.000	0.000	0.000
184	A	208	ILE	0	-0.049	0.004	97.213	0.000	0.000	0.000	0.000	0.000	0.000
185	A	209	ILE	0	-0.010	-0.023	95.166	0.000	0.000	0.000	0.000	0.000	0.000
186	A	210	GLN	0	-0.030	-0.016	96.665	0.000	0.000	0.000	0.000	0.000	0.000
187	A	211	SER	0	-0.075	-0.041	98.900	0.000	0.000	0.000	0.000	0.000	0.000
188	A	212	GLU	-1	-0.834	-0.904	93.199	-0.008	-0.008	0.000	0.000	0.000	0.000
189	A	213	ASP	-1	-0.900	-0.960	94.166	-0.007	-0.007	0.000	0.000	0.000	0.000
190	A	214	ARG	1	0.773	0.889	88.921	0.009	0.009	0.000	0.000	0.000	0.000
191	A	215	ILE	0	-0.056	-0.012	89.423	0.000	0.000	0.000	0.000	0.000	0.000
192	A	216	LEU	0	-0.030	-0.021	86.784	0.000	0.000	0.000	0.000	0.000	0.000
193	A	217	LYS	1	0.927	0.960	90.709	0.007	0.007	0.000	0.000	0.000	0.000
194	A	218	ASP	-1	-0.941	-0.949	90.271	-0.006	-0.006	0.000	0.000	0.000	0.000
195	A	219	ARG	1	0.916	0.960	83.161	0.007	0.007	0.000	0.000	0.000	0.000
196	A	220	GLU	-1	-0.888	-0.959	88.629	-0.006	-0.006	0.000	0.000	0.000	0.000
197	A	221	MET	0	0.046	0.010	91.375	0.000	0.000	0.000	0.000	0.000	0.000
198	A	222	THR	0	-0.071	-0.009	92.238	0.000	0.000	0.000	0.000	0.000	0.000
199	A	223	VAL	0	0.057	0.042	94.662	0.000	0.000	0.000	0.000	0.000	0.000
200	A	224	ARG	1	0.898	0.926	96.830	0.005	0.005	0.000	0.000	0.000	0.000
201	A	225	LEU	0	0.013	0.035	97.601	0.000	0.000	0.000	0.000	0.000	0.000
202	A	226	ASN	0	-0.078	-0.043	92.285	0.000	0.000	0.000	0.000	0.000	0.000
203	A	227	GLU	-1	-0.880	-0.939	93.660	-0.006	-0.006	0.000	0.000	0.000	0.000
204	A	228	LEU	0	-0.021	0.003	96.884	0.000	0.000	0.000	0.000	0.000	0.000
205	A	229	GLY	0	0.068	0.038	97.372	0.000	0.000	0.000	0.000	0.000	0.000
206	A	230	ALA	0	-0.033	0.002	96.622	0.000	0.000	0.000	0.000	0.000	0.000
207	A	231	SER	0	0.008	-0.016	98.584	0.000	0.000	0.000	0.000	0.000	0.000
208	A	232	SER	0	-0.035	-0.014	97.904	0.000	0.000	0.000	0.000	0.000	0.000
209	A	233	ILE	0	0.005	0.032	99.827	0.000	0.000	0.000	0.000	0.000	0.000
210	A	234	ASN	0	-0.021	-0.004	95.154	0.000	0.000	0.000	0.000	0.000	0.000
211	A	235	PHE	0	0.039	-0.009	97.582	0.000	0.000	0.000	0.000	0.000	0.000
212	A	236	VAL	0	-0.034	-0.010	91.436	0.000	0.000	0.000	0.000	0.000	0.000
213	A	237	VAL	0	0.030	0.006	93.342	0.000	0.000	0.000	0.000	0.000	0.000
214	A	238	ARG	1	0.822	0.910	88.761	0.006	0.006	0.000	0.000	0.000	0.000
215	A	239	VAL	0	0.031	0.020	89.766	0.000	0.000	0.000	0.000	0.000	0.000
216	A	240	TRP	0	-0.045	-0.015	82.395	0.000	0.000	0.000	0.000	0.000	0.000
217	A	241	SER	0	0.046	0.017	85.904	0.000	0.000	0.000	0.000	0.000	0.000
218	A	242	ASN	0	0.060	0.026	83.118	0.000	0.000	0.000	0.000	0.000	0.000
219	A	243	SER	0	-0.036	-0.034	77.714	0.000	0.000	0.000	0.000	0.000	0.000
220	A	244	GLY	0	-0.045	-0.018	80.590	0.000	0.000	0.000	0.000	0.000	0.000
221	A	245	ASP	-1	-0.850	-0.924	81.439	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	246	LEU	0	-0.071	-0.019	81.864	0.000	0.000	0.000	0.000	0.000	0.000
223	A	247	GLN	0	0.026	0.010	82.148	0.000	0.000	0.000	0.000	0.000	0.000
224	A	248	ASN	0	0.007	-0.019	84.230	0.000	0.000	0.000	0.000	0.000	0.000
225	A	249	VAL	0	0.044	0.032	87.141	0.000	0.000	0.000	0.000	0.000	0.000
226	A	250	TYR	0	-0.016	-0.001	87.071	0.000	0.000	0.000	0.000	0.000	0.000
227	A	251	TRP	0	0.013	-0.019	83.590	0.000	0.000	0.000	0.000	0.000	0.000
228	A	252	ASP	-1	-0.856	-0.925	90.009	-0.009	-0.009	0.000	0.000	0.000	0.000
229	A	253	VAL	0	-0.002	-0.011	92.365	0.000	0.000	0.000	0.000	0.000	0.000
230	A	254	LEU	0	-0.017	0.000	91.436	0.000	0.000	0.000	0.000	0.000	0.000
231	A	255	GLU	-1	-0.892	-0.946	94.135	-0.009	-0.009	0.000	0.000	0.000	0.000
232	A	256	ARG	1	0.903	0.960	96.054	0.007	0.007	0.000	0.000	0.000	0.000
233	A	257	ILE	0	0.024	0.008	95.757	0.000	0.000	0.000	0.000	0.000	0.000
234	A	258	LYS	1	0.821	0.892	98.080	0.008	0.008	0.000	0.000	0.000	0.000
235	A	259	ARG	1	0.875	0.937	98.564	0.008	0.008	0.000	0.000	0.000	0.000
236	A	260	GLU	-1	-0.925	-0.968	102.084	-0.007	-0.007	0.000	0.000	0.000	0.000
237	A	261	PHE	0	0.016	-0.009	101.149	0.000	0.000	0.000	0.000	0.000	0.000
238	A	262	ASP	-1	-0.821	-0.876	103.732	-0.007	-0.007	0.000	0.000	0.000	0.000
239	A	263	ALA	0	-0.064	-0.034	105.842	0.000	0.000	0.000	0.000	0.000	0.000
240	A	264	ALA	0	-0.046	-0.025	107.398	0.000	0.000	0.000	0.000	0.000	0.000
241	A	265	GLY	0	-0.027	-0.004	108.625	0.000	0.000	0.000	0.000	0.000	0.000
242	A	266	ILE	0	-0.032	-0.009	104.287	0.000	0.000	0.000	0.000	0.000	0.000
243	A	267	SER	0	0.008	0.002	105.366	0.000	0.000	0.000	0.000	0.000	0.000
244	A	268	PHE	0	-0.024	-0.009	99.628	0.000	0.000	0.000	0.000	0.000	0.000
245	A	269	PRO	0	-0.038	0.008	100.578	0.000	0.000	0.000	0.000	0.000	0.000
246	A	270	TYR	0	0.013	-0.002	100.002	0.000	0.000	0.000	0.000	0.000	0.000
247	A	271	PRO	0	0.001	-0.008	97.662	0.000	0.000	0.000	0.000	0.000	0.000
248	A	272	GLN	0	-0.018	-0.014	100.223	0.000	0.000	0.000	0.000	0.000	0.000
249	A	273	MET	0	-0.031	-0.031	101.333	0.000	0.000	0.000	0.000	0.000	0.000
250	A	274	ASP	-1	-0.868	-0.894	104.619	-0.005	-0.005	0.000	0.000	0.000	0.000
251	A	275	VAL	0	-0.056	-0.041	106.552	0.000	0.000	0.000	0.000	0.000	0.000
252	A	276	ASN	0	-0.016	-0.015	108.760	0.000	0.000	0.000	0.000	0.000	0.000
253	A	277	PHE	0	-0.028	-0.019	110.975	0.000	0.000	0.000	0.000	0.000	0.000
254	A	278	LYS	1	0.997	0.987	110.717	0.005	0.005	0.000	0.000	0.000	0.000
255	A	279	ARG	1	0.956	0.994	113.817	0.005	0.005	0.000	0.000	0.000	0.000
256	A	280	VAL	0	0.030	0.024	112.610	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)