FMO DATABASE

FMODB ID: 17NGZ

Calculation Name: 2VHH-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 2VHH

Chain ID: A

ChEMBL ID:

UniProt ID: Q9VI04

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	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	345
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5597477.615925
FMO2-HF: Nuclear repulsion	5459571.780854
FMO2-HF: Total energy	-137905.835071
FMO2-MP2: Total energy	-138306.044324

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:6:LEU)

Summations of interaction energy for fragment #1(A:6: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.
-4.127	3.78	2.36	-3.163	-7.101	-0.013

Interaction energy analysis for fragmet #1(A:6:LEU)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.004 / q_NPA : -0.010

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	8	ASN	0	0.067	0.007	2.945	-3.609	-0.248	0.199	-1.470	-2.089	-0.004
4	A	9	LEU	0	0.019	0.015	2.750	-2.618	-0.499	0.498	-0.818	-1.799	-0.007
5	A	10	ASN	0	0.054	0.020	3.673	0.249	0.391	0.009	0.064	-0.215	0.000
6	A	11	ASP	-1	-0.853	-0.927	5.579	-0.065	-0.065	0.000	0.000	0.000	0.000
7	A	12	CYS	0	-0.126	-0.061	2.466	-0.177	0.207	1.443	-0.364	-1.462	-0.001
8	A	13	LEU	0	0.022	0.002	4.567	0.113	0.193	-0.001	-0.013	-0.065	0.000
9	A	14	GLU	-1	-0.915	-0.956	7.316	-0.107	-0.107	0.000	0.000	0.000	0.000
10	A	15	LYS	1	0.883	0.956	7.478	-0.288	-0.288	0.000	0.000	0.000	0.000
11	A	16	HIS	0	-0.072	-0.050	7.029	0.184	0.184	0.000	0.000	0.000	0.000
12	A	17	LEU	0	0.000	0.011	9.807	-0.014	-0.014	0.000	0.000	0.000	0.000
13	A	18	PRO	0	0.050	0.029	12.809	0.025	0.025	0.000	0.000	0.000	0.000
14	A	19	PRO	0	0.004	-0.009	16.316	-0.028	-0.028	0.000	0.000	0.000	0.000
15	A	20	ASP	-1	-0.953	-0.963	17.349	-0.146	-0.146	0.000	0.000	0.000	0.000
16	A	21	GLU	-1	-0.851	-0.931	16.137	-0.202	-0.202	0.000	0.000	0.000	0.000
17	A	22	LEU	0	-0.056	-0.035	11.152	-0.043	-0.043	0.000	0.000	0.000	0.000
18	A	23	LYS	1	0.975	0.988	14.423	0.121	0.121	0.000	0.000	0.000	0.000
19	A	24	GLU	-1	-0.826	-0.894	17.274	-0.224	-0.224	0.000	0.000	0.000	0.000
20	A	25	VAL	0	-0.049	-0.025	11.409	-0.024	-0.024	0.000	0.000	0.000	0.000
21	A	26	LYS	1	0.862	0.918	11.282	0.322	0.322	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.892	0.958	14.068	0.221	0.221	0.000	0.000	0.000	0.000
23	A	28	ILE	0	-0.055	-0.020	14.627	0.008	0.008	0.000	0.000	0.000	0.000
24	A	29	LEU	0	-0.057	-0.020	9.071	-0.031	-0.031	0.000	0.000	0.000	0.000
25	A	30	TYR	0	-0.104	-0.067	8.111	-0.039	-0.039	0.000	0.000	0.000	0.000
26	A	31	GLY	0	0.006	-0.011	14.370	0.017	0.017	0.000	0.000	0.000	0.000
27	A	32	VAL	0	-0.041	-0.017	16.696	0.026	0.026	0.000	0.000	0.000	0.000
28	A	33	GLU	-1	-0.885	-0.938	16.973	-0.222	-0.222	0.000	0.000	0.000	0.000
29	A	34	GLU	-1	-0.962	-0.993	16.613	-0.179	-0.179	0.000	0.000	0.000	0.000
30	A	35	ASP	-1	-0.838	-0.911	13.447	-0.337	-0.337	0.000	0.000	0.000	0.000
31	A	36	GLN	0	0.005	-0.002	16.568	0.048	0.048	0.000	0.000	0.000	0.000
32	A	37	THR	0	-0.017	-0.016	17.455	-0.016	-0.016	0.000	0.000	0.000	0.000
33	A	38	LEU	0	-0.067	-0.022	19.343	0.014	0.014	0.000	0.000	0.000	0.000
34	A	39	GLU	-1	-0.902	-0.948	21.077	-0.031	-0.031	0.000	0.000	0.000	0.000
35	A	40	LEU	0	-0.080	-0.048	19.989	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	41	PRO	0	0.028	0.007	24.005	0.010	0.010	0.000	0.000	0.000	0.000
37	A	42	THR	0	0.044	0.004	25.327	0.001	0.001	0.000	0.000	0.000	0.000
38	A	43	SER	0	0.018	0.026	25.988	0.007	0.007	0.000	0.000	0.000	0.000
39	A	44	ALA	0	0.001	0.000	24.009	0.006	0.006	0.000	0.000	0.000	0.000
40	A	45	LYS	1	0.949	0.956	20.221	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	46	ASP	-1	-0.867	-0.908	21.971	0.093	0.093	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.069	-0.034	24.095	0.014	0.014	0.000	0.000	0.000	0.000
43	A	48	ALA	0	-0.013	-0.014	18.998	0.008	0.008	0.000	0.000	0.000	0.000
44	A	49	GLU	-1	-0.940	-0.965	19.001	0.202	0.202	0.000	0.000	0.000	0.000
45	A	50	GLN	0	-0.037	-0.024	20.504	0.020	0.020	0.000	0.000	0.000	0.000
46	A	51	ASN	0	-0.085	-0.044	21.978	0.008	0.008	0.000	0.000	0.000	0.000
47	A	52	GLY	0	0.030	0.033	17.923	0.003	0.003	0.000	0.000	0.000	0.000
48	A	53	PHE	0	-0.092	-0.040	15.732	0.025	0.025	0.000	0.000	0.000	0.000
49	A	54	ASP	-1	-0.877	-0.959	11.219	0.116	0.116	0.000	0.000	0.000	0.000
50	A	55	ILE	0	0.000	0.001	14.746	-0.029	-0.029	0.000	0.000	0.000	0.000
51	A	56	LYS	1	0.926	0.963	10.224	0.118	0.118	0.000	0.000	0.000	0.000
52	A	57	GLY	0	0.055	0.030	16.373	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	58	TYR	0	0.026	0.003	13.051	-0.017	-0.017	0.000	0.000	0.000	0.000
54	A	59	ARG	1	0.976	0.986	19.288	0.117	0.117	0.000	0.000	0.000	0.000
55	A	60	PHE	0	0.011	0.010	18.305	-0.012	-0.012	0.000	0.000	0.000	0.000
56	A	61	THR	0	0.017	-0.007	23.579	0.017	0.017	0.000	0.000	0.000	0.000
57	A	62	ALA	0	-0.006	0.010	27.078	-0.008	-0.008	0.000	0.000	0.000	0.000
58	A	63	ARG	1	0.942	0.967	29.928	0.093	0.093	0.000	0.000	0.000	0.000
59	A	64	GLU	-1	-0.901	-0.961	33.019	-0.062	-0.062	0.000	0.000	0.000	0.000
60	A	65	GLU	-1	-0.849	-0.914	36.179	-0.079	-0.079	0.000	0.000	0.000	0.000
61	A	66	GLN	0	0.050	0.008	38.697	0.004	0.004	0.000	0.000	0.000	0.000
62	A	67	THR	0	-0.033	-0.004	41.945	0.002	0.002	0.000	0.000	0.000	0.000
63	A	68	ARG	1	0.822	0.899	35.035	0.079	0.079	0.000	0.000	0.000	0.000
64	A	69	LYS	1	0.992	1.006	38.877	0.045	0.045	0.000	0.000	0.000	0.000
65	A	70	ARG	1	0.914	0.967	31.903	0.075	0.075	0.000	0.000	0.000	0.000
66	A	71	ARG	1	0.806	0.905	33.628	0.087	0.087	0.000	0.000	0.000	0.000
67	A	72	ILE	0	-0.002	0.004	29.331	-0.007	-0.007	0.000	0.000	0.000	0.000
68	A	73	VAL	0	-0.003	0.005	27.534	0.006	0.006	0.000	0.000	0.000	0.000
69	A	74	ARG	1	0.866	0.951	25.663	0.055	0.055	0.000	0.000	0.000	0.000
70	A	75	VAL	0	-0.003	0.008	21.964	0.008	0.008	0.000	0.000	0.000	0.000
71	A	76	GLY	0	0.069	0.018	21.394	-0.007	-0.007	0.000	0.000	0.000	0.000
72	A	77	ALA	0	-0.062	-0.027	17.923	0.005	0.005	0.000	0.000	0.000	0.000
73	A	78	ILE	0	0.044	0.012	18.147	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	79	GLN	0	-0.034	0.020	10.370	-0.055	-0.055	0.000	0.000	0.000	0.000
75	A	80	ASN	0	-0.015	-0.035	16.122	0.014	0.014	0.000	0.000	0.000	0.000
76	A	81	SER	0	0.036	0.025	14.899	-0.025	-0.025	0.000	0.000	0.000	0.000
77	A	82	ILE	0	0.019	0.009	16.865	0.003	0.003	0.000	0.000	0.000	0.000
78	A	83	VAL	0	-0.056	-0.022	18.612	0.023	0.023	0.000	0.000	0.000	0.000
79	A	84	ILE	0	0.019	0.005	21.203	0.022	0.022	0.000	0.000	0.000	0.000
80	A	85	PRO	0	0.028	0.001	22.413	-0.010	-0.010	0.000	0.000	0.000	0.000
81	A	86	THR	0	-0.013	-0.043	21.719	-0.006	-0.006	0.000	0.000	0.000	0.000
82	A	87	THR	0	-0.037	-0.012	24.521	-0.008	-0.008	0.000	0.000	0.000	0.000
83	A	88	ALA	0	0.019	0.013	27.562	0.007	0.007	0.000	0.000	0.000	0.000
84	A	89	PRO	0	0.042	0.012	29.506	-0.006	-0.006	0.000	0.000	0.000	0.000
85	A	90	ILE	0	0.054	0.030	29.905	0.005	0.005	0.000	0.000	0.000	0.000
86	A	91	GLU	-1	-0.890	-0.949	30.264	0.010	0.010	0.000	0.000	0.000	0.000
87	A	92	LYS	1	0.953	0.967	30.019	-0.041	-0.041	0.000	0.000	0.000	0.000
88	A	93	GLN	0	-0.040	-0.020	25.190	0.001	0.001	0.000	0.000	0.000	0.000
89	A	94	ARG	1	0.979	1.004	26.334	0.006	0.006	0.000	0.000	0.000	0.000
90	A	95	GLU	-1	-0.933	-0.969	28.009	0.023	0.023	0.000	0.000	0.000	0.000
91	A	96	ALA	0	-0.018	-0.008	25.544	0.003	0.003	0.000	0.000	0.000	0.000
92	A	97	ILE	0	-0.027	-0.013	22.351	0.007	0.007	0.000	0.000	0.000	0.000
93	A	98	TRP	0	0.014	0.007	24.727	-0.003	-0.003	0.000	0.000	0.000	0.000
94	A	99	ASN	0	0.008	-0.006	27.337	-0.009	-0.009	0.000	0.000	0.000	0.000
95	A	100	LYS	1	0.847	0.929	18.217	-0.074	-0.074	0.000	0.000	0.000	0.000
96	A	101	VAL	0	0.026	0.002	21.894	-0.002	-0.002	0.000	0.000	0.000	0.000
97	A	102	LYS	1	0.950	0.978	24.113	-0.020	-0.020	0.000	0.000	0.000	0.000
98	A	103	THR	0	-0.053	-0.013	24.838	-0.008	-0.008	0.000	0.000	0.000	0.000
99	A	104	MET	0	0.018	0.013	18.428	-0.010	-0.010	0.000	0.000	0.000	0.000
100	A	105	ILE	0	0.017	-0.002	23.090	-0.011	-0.011	0.000	0.000	0.000	0.000
101	A	106	LYS	1	0.888	0.964	25.756	-0.034	-0.034	0.000	0.000	0.000	0.000
102	A	107	ALA	0	0.023	0.015	23.117	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	108	ALA	0	0.020	-0.005	23.512	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	109	ALA	0	-0.008	-0.014	24.729	-0.006	-0.006	0.000	0.000	0.000	0.000
105	A	110	GLU	-1	-0.863	-0.939	27.637	0.016	0.016	0.000	0.000	0.000	0.000
106	A	111	ALA	0	-0.041	-0.015	24.098	0.001	0.001	0.000	0.000	0.000	0.000
107	A	112	GLY	0	-0.020	-0.011	26.046	-0.009	-0.009	0.000	0.000	0.000	0.000
108	A	113	CYS	0	-0.083	-0.032	24.536	-0.011	-0.011	0.000	0.000	0.000	0.000
109	A	114	ASN	0	0.049	0.027	27.279	0.001	0.001	0.000	0.000	0.000	0.000
110	A	115	ILE	0	-0.017	-0.003	26.578	0.003	0.003	0.000	0.000	0.000	0.000
111	A	116	VAL	0	0.030	0.016	23.717	-0.006	-0.006	0.000	0.000	0.000	0.000
112	A	117	CYS	0	-0.055	-0.010	22.500	0.002	0.002	0.000	0.000	0.000	0.000
113	A	118	THR	0	0.034	0.017	21.694	-0.004	-0.004	0.000	0.000	0.000	0.000
114	A	119	GLN	0	0.074	0.043	17.612	-0.037	-0.037	0.000	0.000	0.000	0.000
115	A	120	GLU	-1	-0.793	-0.938	19.880	-0.134	-0.134	0.000	0.000	0.000	0.000
116	A	121	ALA	0	-0.007	-0.010	21.587	0.003	0.003	0.000	0.000	0.000	0.000
117	A	122	TRP	0	-0.059	-0.038	22.337	0.009	0.009	0.000	0.000	0.000	0.000
118	A	123	THR	0	0.025	0.017	23.341	0.014	0.014	0.000	0.000	0.000	0.000
119	A	124	MET	0	-0.028	0.007	24.613	0.010	0.010	0.000	0.000	0.000	0.000
120	A	125	PRO	0	0.045	0.035	21.368	-0.011	-0.011	0.000	0.000	0.000	0.000
121	A	126	PHE	0	-0.057	-0.020	20.211	-0.007	-0.007	0.000	0.000	0.000	0.000
122	A	127	ALA	0	-0.012	-0.015	22.032	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	128	PHE	0	-0.004	0.005	24.757	-0.007	-0.007	0.000	0.000	0.000	0.000
124	A	138	GLU	-1	-0.942	-1.003	32.706	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	139	PHE	0	0.035	0.013	27.495	0.002	0.002	0.000	0.000	0.000	0.000
126	A	140	ALA	0	-0.075	-0.024	31.440	-0.003	-0.003	0.000	0.000	0.000	0.000
127	A	141	GLU	-1	-0.804	-0.886	32.433	-0.019	-0.019	0.000	0.000	0.000	0.000
128	A	142	GLU	-1	-0.817	-0.918	35.280	-0.030	-0.030	0.000	0.000	0.000	0.000
129	A	143	ALA	0	-0.013	-0.014	34.871	0.000	0.000	0.000	0.000	0.000	0.000
130	A	144	GLU	-1	-0.937	-0.963	35.650	-0.035	-0.035	0.000	0.000	0.000	0.000
131	A	145	ASN	0	-0.060	-0.047	38.368	0.002	0.002	0.000	0.000	0.000	0.000
132	A	146	GLY	0	0.020	0.041	36.402	0.004	0.004	0.000	0.000	0.000	0.000
133	A	147	PRO	0	-0.018	-0.021	34.743	0.000	0.000	0.000	0.000	0.000	0.000
134	A	148	THR	0	-0.008	-0.050	29.656	0.004	0.004	0.000	0.000	0.000	0.000
135	A	149	THR	0	-0.004	-0.012	32.759	-0.002	-0.002	0.000	0.000	0.000	0.000
136	A	150	LYS	1	0.936	0.979	34.299	0.020	0.020	0.000	0.000	0.000	0.000
137	A	151	MET	0	0.012	0.026	29.397	0.000	0.000	0.000	0.000	0.000	0.000
138	A	152	LEU	0	0.017	-0.016	28.445	0.002	0.002	0.000	0.000	0.000	0.000
139	A	153	ALA	0	-0.023	-0.006	32.531	-0.002	-0.002	0.000	0.000	0.000	0.000
140	A	154	GLU	-1	-0.956	-0.974	35.604	-0.003	-0.003	0.000	0.000	0.000	0.000
141	A	155	LEU	0	-0.028	-0.016	29.898	0.002	0.002	0.000	0.000	0.000	0.000
142	A	156	ALA	0	-0.011	0.004	32.899	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	157	LYS	1	0.943	0.971	33.774	0.015	0.015	0.000	0.000	0.000	0.000
144	A	158	ALA	0	-0.037	-0.013	35.455	0.000	0.000	0.000	0.000	0.000	0.000
145	A	159	TYR	0	-0.013	-0.021	30.363	0.004	0.004	0.000	0.000	0.000	0.000
146	A	160	ASN	0	0.008	0.020	33.243	-0.005	-0.005	0.000	0.000	0.000	0.000
147	A	161	MET	0	-0.028	-0.007	28.027	-0.004	-0.004	0.000	0.000	0.000	0.000
148	A	162	VAL	0	-0.039	-0.016	30.455	0.002	0.002	0.000	0.000	0.000	0.000
149	A	163	ILE	0	-0.002	0.006	27.766	-0.004	-0.004	0.000	0.000	0.000	0.000
150	A	164	ILE	0	-0.036	-0.019	26.523	0.001	0.001	0.000	0.000	0.000	0.000
151	A	165	HIS	0	0.059	0.024	26.036	-0.005	-0.005	0.000	0.000	0.000	0.000
152	A	166	SER	0	-0.022	0.013	24.198	-0.003	-0.003	0.000	0.000	0.000	0.000
153	A	167	ILE	0	0.018	0.000	26.036	0.002	0.002	0.000	0.000	0.000	0.000
154	A	168	LEU	0	0.037	0.004	28.311	-0.006	-0.006	0.000	0.000	0.000	0.000
155	A	169	GLU	-1	-0.753	-0.823	30.237	-0.049	-0.049	0.000	0.000	0.000	0.000
156	A	170	ARG	1	0.974	0.981	33.650	0.024	0.024	0.000	0.000	0.000	0.000
157	A	171	ASP	-1	-0.853	-0.928	36.939	-0.041	-0.041	0.000	0.000	0.000	0.000
158	A	172	MET	0	0.001	-0.008	39.651	0.001	0.001	0.000	0.000	0.000	0.000
159	A	173	GLU	-1	-0.905	-0.936	42.998	-0.028	-0.028	0.000	0.000	0.000	0.000
160	A	174	HIS	0	-0.120	-0.058	42.051	0.001	0.001	0.000	0.000	0.000	0.000
161	A	175	GLY	0	0.000	-0.008	42.479	-0.002	-0.002	0.000	0.000	0.000	0.000
162	A	176	GLU	-1	-0.940	-0.965	41.314	-0.021	-0.021	0.000	0.000	0.000	0.000
163	A	177	THR	0	-0.022	0.000	38.078	-0.002	-0.002	0.000	0.000	0.000	0.000
164	A	178	ILE	0	-0.018	-0.016	32.635	0.000	0.000	0.000	0.000	0.000	0.000
165	A	179	TRP	0	-0.006	-0.011	32.759	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	180	ASN	0	-0.014	-0.007	26.092	0.000	0.000	0.000	0.000	0.000	0.000
167	A	181	THR	0	-0.008	-0.044	29.334	-0.008	-0.008	0.000	0.000	0.000	0.000
168	A	182	ALA	0	-0.049	-0.010	27.504	-0.001	-0.001	0.000	0.000	0.000	0.000
169	A	183	VAL	0	0.009	-0.007	29.059	0.003	0.003	0.000	0.000	0.000	0.000
170	A	184	VAL	0	-0.003	0.002	30.381	-0.003	-0.003	0.000	0.000	0.000	0.000
171	A	185	ILE	0	0.020	0.008	31.902	0.005	0.005	0.000	0.000	0.000	0.000
172	A	186	SER	0	0.025	0.006	33.313	-0.002	-0.002	0.000	0.000	0.000	0.000
173	A	187	ASN	0	0.017	0.023	34.364	0.000	0.000	0.000	0.000	0.000	0.000
174	A	188	SER	0	-0.008	-0.006	35.763	0.005	0.005	0.000	0.000	0.000	0.000
175	A	189	GLY	0	0.002	-0.008	37.194	0.004	0.004	0.000	0.000	0.000	0.000
176	A	190	ARG	1	0.892	0.951	38.219	0.033	0.033	0.000	0.000	0.000	0.000
177	A	191	TYR	0	0.057	0.026	35.970	-0.004	-0.004	0.000	0.000	0.000	0.000
178	A	192	LEU	0	-0.009	-0.012	35.341	0.001	0.001	0.000	0.000	0.000	0.000
179	A	193	GLY	0	0.017	0.017	36.256	0.000	0.000	0.000	0.000	0.000	0.000
180	A	194	LYS	1	0.849	0.919	33.502	0.048	0.048	0.000	0.000	0.000	0.000
181	A	195	HIS	1	0.849	0.928	29.019	0.099	0.099	0.000	0.000	0.000	0.000
182	A	196	ARG	1	0.813	0.917	30.936	0.056	0.056	0.000	0.000	0.000	0.000
183	A	197	LYS	1	0.855	0.929	23.290	0.136	0.136	0.000	0.000	0.000	0.000
184	A	198	ASN	0	0.027	0.004	28.677	0.009	0.009	0.000	0.000	0.000	0.000
185	A	199	HIS	0	-0.020	-0.004	26.303	0.001	0.001	0.000	0.000	0.000	0.000
186	A	200	ILE	0	0.039	0.023	26.373	-0.012	-0.012	0.000	0.000	0.000	0.000
187	A	201	PRO	0	-0.066	-0.024	23.654	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	202	ARG	1	1.012	1.010	26.044	0.115	0.115	0.000	0.000	0.000	0.000
189	A	213	MET	0	0.012	-0.010	32.586	0.000	0.000	0.000	0.000	0.000	0.000
190	A	214	GLU	-1	-0.916	-0.972	31.523	-0.095	-0.095	0.000	0.000	0.000	0.000
191	A	215	GLY	0	-0.037	0.000	32.079	0.006	0.006	0.000	0.000	0.000	0.000
192	A	216	ASN	0	0.036	0.010	33.624	-0.003	-0.003	0.000	0.000	0.000	0.000
193	A	217	THR	0	0.029	0.013	34.331	0.001	0.001	0.000	0.000	0.000	0.000
194	A	218	GLY	0	0.037	0.028	35.653	0.000	0.000	0.000	0.000	0.000	0.000
195	A	219	HIS	0	-0.039	-0.027	30.619	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	220	PRO	0	0.007	0.022	32.627	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	221	VAL	0	-0.013	-0.016	32.211	-0.007	-0.007	0.000	0.000	0.000	0.000
198	A	222	PHE	0	-0.016	-0.017	31.795	0.006	0.006	0.000	0.000	0.000	0.000
199	A	223	GLU	-1	-0.950	-0.970	33.929	-0.066	-0.066	0.000	0.000	0.000	0.000
200	A	224	THR	0	-0.029	-0.015	33.315	0.005	0.005	0.000	0.000	0.000	0.000
201	A	225	GLU	-1	-0.899	-0.963	35.819	-0.047	-0.047	0.000	0.000	0.000	0.000
202	A	226	PHE	0	0.009	0.002	31.348	-0.001	-0.001	0.000	0.000	0.000	0.000
203	A	227	GLY	0	0.042	0.017	31.222	-0.008	-0.008	0.000	0.000	0.000	0.000
204	A	228	LYS	1	0.928	0.971	32.706	0.079	0.079	0.000	0.000	0.000	0.000
205	A	229	LEU	0	0.022	0.022	28.684	-0.010	-0.010	0.000	0.000	0.000	0.000
206	A	230	ALA	0	0.031	0.017	28.259	0.007	0.007	0.000	0.000	0.000	0.000
207	A	231	VAL	0	0.018	0.009	24.941	-0.008	-0.008	0.000	0.000	0.000	0.000
208	A	232	ASN	0	-0.024	-0.003	23.428	0.014	0.014	0.000	0.000	0.000	0.000
209	A	233	ILE	0	0.051	0.023	23.086	-0.015	-0.015	0.000	0.000	0.000	0.000
210	A	234	CYS	0	-0.018	0.001	20.163	0.000	0.000	0.000	0.000	0.000	0.000
211	A	235	TYR	0	-0.001	-0.020	20.712	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	236	GLY	0	0.037	0.021	22.048	-0.003	-0.003	0.000	0.000	0.000	0.000
213	A	237	ARG	1	0.875	0.942	15.513	0.317	0.317	0.000	0.000	0.000	0.000
214	A	238	HIS	1	0.809	0.893	17.182	0.265	0.265	0.000	0.000	0.000	0.000
215	A	239	HIS	0	0.022	0.026	21.696	0.009	0.009	0.000	0.000	0.000	0.000
216	A	240	PRO	0	0.030	0.016	24.123	0.005	0.005	0.000	0.000	0.000	0.000
217	A	241	GLN	0	0.100	0.031	25.867	-0.003	-0.003	0.000	0.000	0.000	0.000
218	A	242	ASN	0	-0.028	-0.005	25.602	0.018	0.018	0.000	0.000	0.000	0.000
219	A	243	TRP	0	-0.027	-0.023	20.371	0.009	0.009	0.000	0.000	0.000	0.000
220	A	244	MET	0	0.015	0.018	26.650	0.005	0.005	0.000	0.000	0.000	0.000
221	A	245	MET	0	0.008	0.020	29.680	0.006	0.006	0.000	0.000	0.000	0.000
222	A	246	PHE	0	0.005	-0.004	27.529	0.006	0.006	0.000	0.000	0.000	0.000
223	A	247	GLY	0	0.023	0.009	30.178	0.004	0.004	0.000	0.000	0.000	0.000
224	A	248	LEU	0	-0.061	-0.034	31.010	0.006	0.006	0.000	0.000	0.000	0.000
225	A	249	ASN	0	-0.026	-0.004	34.034	0.008	0.008	0.000	0.000	0.000	0.000
226	A	250	GLY	0	-0.044	-0.015	34.137	0.004	0.004	0.000	0.000	0.000	0.000
227	A	251	ALA	0	-0.027	-0.010	29.566	0.002	0.002	0.000	0.000	0.000	0.000
228	A	252	GLU	-1	-0.854	-0.948	29.456	-0.096	-0.096	0.000	0.000	0.000	0.000
229	A	253	ILE	0	0.042	0.026	24.249	-0.011	-0.011	0.000	0.000	0.000	0.000
230	A	254	VAL	0	-0.037	-0.012	24.370	0.011	0.011	0.000	0.000	0.000	0.000
231	A	255	PHE	0	0.055	0.007	22.339	-0.020	-0.020	0.000	0.000	0.000	0.000
232	A	256	ASN	0	-0.047	-0.056	18.611	-0.018	-0.018	0.000	0.000	0.000	0.000
233	A	257	PRO	0	0.039	0.036	18.888	-0.026	-0.026	0.000	0.000	0.000	0.000
234	A	258	SER	0	-0.048	-0.047	16.427	0.006	0.006	0.000	0.000	0.000	0.000
235	A	259	ALA	0	0.073	0.031	16.523	0.006	0.006	0.000	0.000	0.000	0.000
236	A	260	THR	0	-0.057	-0.020	13.577	0.028	0.028	0.000	0.000	0.000	0.000
237	A	261	ILE	0	0.056	0.038	12.348	-0.050	-0.050	0.000	0.000	0.000	0.000
238	A	262	GLY	0	0.005	-0.010	11.319	0.032	0.032	0.000	0.000	0.000	0.000
239	A	263	ARG	1	0.985	0.971	9.924	0.218	0.218	0.000	0.000	0.000	0.000
240	A	264	LEU	0	0.038	0.012	10.926	-0.043	-0.043	0.000	0.000	0.000	0.000
241	A	265	SER	0	-0.009	-0.005	12.719	0.035	0.035	0.000	0.000	0.000	0.000
242	A	266	GLU	-1	-0.853	-0.918	5.433	-1.551	-1.551	0.000	0.000	0.000	0.000
243	A	267	PRO	0	-0.009	-0.009	9.539	-0.028	-0.028	0.000	0.000	0.000	0.000
244	A	268	LEU	0	0.023	0.009	10.422	0.022	0.022	0.000	0.000	0.000	0.000
245	A	269	TRP	0	-0.034	-0.003	9.796	0.065	0.065	0.000	0.000	0.000	0.000
246	A	270	SER	0	-0.022	-0.001	9.694	0.059	0.059	0.000	0.000	0.000	0.000
247	A	271	ILE	0	0.013	0.015	11.769	0.043	0.043	0.000	0.000	0.000	0.000
248	A	272	GLU	-1	-0.795	-0.902	15.098	-0.263	-0.263	0.000	0.000	0.000	0.000
249	A	273	ALA	0	0.032	0.010	16.643	0.029	0.029	0.000	0.000	0.000	0.000
250	A	274	ARG	1	0.896	0.950	14.446	0.412	0.412	0.000	0.000	0.000	0.000
251	A	275	ASN	0	-0.004	-0.002	17.527	0.039	0.039	0.000	0.000	0.000	0.000
252	A	276	ALA	0	0.018	0.015	20.332	0.022	0.022	0.000	0.000	0.000	0.000
253	A	277	ALA	0	0.029	0.020	20.792	0.020	0.020	0.000	0.000	0.000	0.000
254	A	278	ILE	0	0.021	0.021	19.854	0.016	0.016	0.000	0.000	0.000	0.000
255	A	279	ALA	0	-0.012	-0.006	23.576	0.016	0.016	0.000	0.000	0.000	0.000
256	A	280	ASN	0	-0.073	-0.043	25.578	0.025	0.025	0.000	0.000	0.000	0.000
257	A	281	SER	0	0.015	0.030	26.684	0.016	0.016	0.000	0.000	0.000	0.000
258	A	282	TYR	0	-0.061	-0.047	24.378	0.010	0.010	0.000	0.000	0.000	0.000
259	A	283	PHE	0	0.056	0.016	22.297	-0.013	-0.013	0.000	0.000	0.000	0.000
260	A	284	THR	0	-0.035	-0.003	18.636	0.019	0.019	0.000	0.000	0.000	0.000
261	A	285	VAL	0	0.023	0.007	18.744	-0.019	-0.019	0.000	0.000	0.000	0.000
262	A	286	PRO	0	-0.039	-0.001	15.073	0.024	0.024	0.000	0.000	0.000	0.000
263	A	287	ILE	0	0.008	-0.001	15.559	-0.034	-0.034	0.000	0.000	0.000	0.000
264	A	288	ASN	0	-0.025	-0.016	11.464	0.088	0.088	0.000	0.000	0.000	0.000
265	A	289	ARG	1	0.801	0.904	14.252	0.088	0.088	0.000	0.000	0.000	0.000
266	A	290	VAL	0	-0.014	-0.002	10.739	-0.081	-0.081	0.000	0.000	0.000	0.000
267	A	291	GLY	0	0.051	0.032	11.113	0.071	0.071	0.000	0.000	0.000	0.000
268	A	292	THR	0	-0.049	-0.040	11.420	-0.078	-0.078	0.000	0.000	0.000	0.000
269	A	293	GLU	-1	-0.761	-0.883	13.545	-0.008	-0.008	0.000	0.000	0.000	0.000
270	A	294	GLN	0	-0.013	0.012	17.365	-0.016	-0.016	0.000	0.000	0.000	0.000
271	A	295	PHE	0	0.052	0.049	19.608	0.005	0.005	0.000	0.000	0.000	0.000
272	A	313	PRO	0	0.010	-0.005	9.017	0.038	0.038	0.000	0.000	0.000	0.000
273	A	314	PHE	0	-0.089	-0.041	10.784	-0.127	-0.127	0.000	0.000	0.000	0.000
274	A	315	TYR	0	0.053	0.030	7.087	0.085	0.085	0.000	0.000	0.000	0.000
275	A	316	GLY	0	0.013	0.027	8.090	-0.178	-0.178	0.000	0.000	0.000	0.000
276	A	317	SER	0	-0.010	-0.023	7.012	-0.104	-0.104	0.000	0.000	0.000	0.000
277	A	318	SER	0	-0.007	-0.019	9.249	0.022	0.022	0.000	0.000	0.000	0.000
278	A	319	TYR	0	-0.053	-0.048	11.981	-0.023	-0.023	0.000	0.000	0.000	0.000
279	A	320	VAL	0	0.042	0.022	13.962	0.035	0.035	0.000	0.000	0.000	0.000
280	A	321	ALA	0	-0.029	-0.009	16.781	-0.023	-0.023	0.000	0.000	0.000	0.000
281	A	322	ALA	0	0.040	0.009	18.262	0.025	0.025	0.000	0.000	0.000	0.000
282	A	323	PRO	0	-0.033	-0.009	21.537	-0.010	-0.010	0.000	0.000	0.000	0.000
283	A	324	ASP	-1	-0.847	-0.918	23.343	-0.188	-0.188	0.000	0.000	0.000	0.000
284	A	325	GLY	0	0.019	0.013	20.763	-0.001	-0.001	0.000	0.000	0.000	0.000
285	A	326	SER	0	0.020	0.011	18.415	-0.038	-0.038	0.000	0.000	0.000	0.000
286	A	327	ARG	1	0.768	0.871	9.970	0.617	0.617	0.000	0.000	0.000	0.000
287	A	328	THR	0	0.020	0.028	13.887	0.004	0.004	0.000	0.000	0.000	0.000
288	A	329	PRO	0	0.062	0.047	10.382	-0.067	-0.067	0.000	0.000	0.000	0.000
289	A	330	SER	0	-0.073	-0.035	7.603	0.053	0.053	0.000	0.000	0.000	0.000
290	A	331	LEU	0	-0.023	-0.001	9.093	-0.015	-0.015	0.000	0.000	0.000	0.000
291	A	332	SER	0	0.048	0.038	6.818	-0.257	-0.257	0.000	0.000	0.000	0.000
292	A	333	ARG	1	0.833	0.914	2.869	1.535	3.356	0.212	-0.562	-1.471	-0.001
293	A	334	ASP	-1	-0.913	-0.990	5.332	1.078	1.078	0.000	0.000	0.000	0.000
294	A	335	LYS	1	0.842	0.939	8.452	-0.167	-0.167	0.000	0.000	0.000	0.000
295	A	336	ASP	-1	-0.780	-0.890	11.389	-0.046	-0.046	0.000	0.000	0.000	0.000
296	A	337	GLY	0	-0.012	-0.013	13.811	0.025	0.025	0.000	0.000	0.000	0.000
297	A	338	LEU	0	0.001	0.011	14.726	-0.016	-0.016	0.000	0.000	0.000	0.000
298	A	339	LEU	0	-0.046	-0.027	14.569	-0.004	-0.004	0.000	0.000	0.000	0.000
299	A	340	VAL	0	0.002	0.003	17.197	0.005	0.005	0.000	0.000	0.000	0.000
300	A	341	VAL	0	-0.002	0.003	19.383	-0.010	-0.010	0.000	0.000	0.000	0.000
301	A	342	GLU	-1	-0.892	-0.948	21.364	-0.072	-0.072	0.000	0.000	0.000	0.000
302	A	343	LEU	0	0.008	0.003	23.245	-0.014	-0.014	0.000	0.000	0.000	0.000
303	A	344	ASP	-1	-0.731	-0.877	25.975	-0.077	-0.077	0.000	0.000	0.000	0.000
304	A	345	LEU	0	0.001	-0.005	28.213	-0.007	-0.007	0.000	0.000	0.000	0.000
305	A	346	ASN	0	-0.048	-0.032	30.195	0.000	0.000	0.000	0.000	0.000	0.000
306	A	347	LEU	0	-0.008	0.006	25.516	0.003	0.003	0.000	0.000	0.000	0.000
307	A	348	CYS	0	-0.013	0.008	29.093	-0.005	-0.005	0.000	0.000	0.000	0.000
308	A	349	ARG	1	0.933	0.961	30.088	0.076	0.076	0.000	0.000	0.000	0.000
309	A	350	GLN	0	0.042	0.024	31.658	-0.005	-0.005	0.000	0.000	0.000	0.000
310	A	351	VAL	0	0.022	0.020	27.240	0.002	0.002	0.000	0.000	0.000	0.000
311	A	352	LYS	1	0.841	0.925	30.392	0.116	0.116	0.000	0.000	0.000	0.000
312	A	353	ASP	-1	-0.925	-0.970	32.771	-0.085	-0.085	0.000	0.000	0.000	0.000
313	A	354	PHE	0	-0.080	-0.021	30.741	0.003	0.003	0.000	0.000	0.000	0.000
314	A	355	TRP	0	0.006	-0.010	24.440	0.001	0.001	0.000	0.000	0.000	0.000
315	A	356	GLY	0	0.022	0.033	31.878	0.001	0.001	0.000	0.000	0.000	0.000
316	A	357	PHE	0	0.014	0.002	26.880	0.004	0.004	0.000	0.000	0.000	0.000
317	A	358	ARG	1	0.791	0.862	30.305	0.120	0.120	0.000	0.000	0.000	0.000
318	A	359	MET	0	-0.008	0.003	34.693	0.004	0.004	0.000	0.000	0.000	0.000
319	A	360	THR	0	-0.014	-0.014	34.910	0.003	0.003	0.000	0.000	0.000	0.000
320	A	361	GLN	0	0.032	0.015	31.982	0.004	0.004	0.000	0.000	0.000	0.000
321	A	362	ARG	1	0.958	0.977	35.728	0.086	0.086	0.000	0.000	0.000	0.000
322	A	363	VAL	0	0.071	0.029	36.287	0.001	0.001	0.000	0.000	0.000	0.000
323	A	364	PRO	0	0.019	0.011	38.722	0.000	0.000	0.000	0.000	0.000	0.000
324	A	365	LEU	0	0.011	0.013	38.996	0.002	0.002	0.000	0.000	0.000	0.000
325	A	366	TYR	0	0.012	-0.006	35.026	0.000	0.000	0.000	0.000	0.000	0.000
326	A	367	ALA	0	-0.009	0.002	38.508	-0.001	-0.001	0.000	0.000	0.000	0.000
327	A	368	GLU	-1	-0.903	-0.952	40.309	-0.064	-0.064	0.000	0.000	0.000	0.000
328	A	369	SER	0	-0.042	-0.029	38.962	0.001	0.001	0.000	0.000	0.000	0.000
329	A	370	PHE	0	-0.032	-0.030	33.245	-0.002	-0.002	0.000	0.000	0.000	0.000
330	A	371	LYS	1	0.964	1.001	38.622	0.062	0.062	0.000	0.000	0.000	0.000
331	A	372	LYS	1	0.954	0.978	41.963	0.063	0.063	0.000	0.000	0.000	0.000
332	A	373	ALA	0	-0.032	-0.012	37.956	0.001	0.001	0.000	0.000	0.000	0.000
333	A	374	SER	0	-0.059	-0.024	38.835	0.000	0.000	0.000	0.000	0.000	0.000
334	A	375	GLU	-1	-0.926	-0.957	40.350	-0.059	-0.059	0.000	0.000	0.000	0.000
335	A	376	HIS	0	0.034	-0.001	43.518	0.000	0.000	0.000	0.000	0.000	0.000
336	A	377	GLY	0	-0.028	0.001	45.047	-0.001	-0.001	0.000	0.000	0.000	0.000
337	A	378	PHE	0	0.002	0.007	38.886	0.000	0.000	0.000	0.000	0.000	0.000
338	A	379	LYS	1	0.927	0.951	43.799	0.058	0.058	0.000	0.000	0.000	0.000
339	A	380	PRO	0	0.002	0.003	39.427	0.000	0.000	0.000	0.000	0.000	0.000
340	A	381	GLN	0	0.012	0.012	40.687	0.002	0.002	0.000	0.000	0.000	0.000
341	A	382	ILE	0	-0.031	-0.017	39.264	-0.003	-0.003	0.000	0.000	0.000	0.000
342	A	383	ILE	0	0.000	0.004	42.216	0.004	0.004	0.000	0.000	0.000	0.000
343	A	384	LYS	1	0.935	0.963	43.207	0.063	0.063	0.000	0.000	0.000	0.000
344	A	385	GLU	-1	-0.920	-0.952	45.451	-0.063	-0.063	0.000	0.000	0.000	0.000
345	A	386	THR	0	-0.016	-0.003	47.402	0.002	0.002	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:6:LEU)