FMO DATABASE

FMODB ID: 49M6N

Calculation Name: 4TM5-A-Xray372

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid

ligand 3-letter code: LLP

PDB ID: 4TM5

Chain ID: A

ChEMBL ID:

UniProt ID: Q2T1L0

Base Structure: X-ray

Registration Date: 2023-09-20

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	296
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4125733.466583
FMO2-HF: Nuclear repulsion	4012692.1355
FMO2-HF: Total energy	-113041.331082
FMO2-MP2: Total energy	-113374.502414

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:ILE)

Summations of interaction energy for fragment #1(A:6:ILE)

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.
1.406	-8.32	16.442	3.82	-10.537	-0.026

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.035 / 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	8	PRO	0	0.006	0.004	3.038	-3.582	-0.714	0.220	-1.395	-1.693	-0.004
4	A	9	ILE	0	0.003	0.018	3.750	0.493	0.760	0.002	-0.030	-0.239	0.000
5	A	10	VAL	0	-0.016	-0.012	6.610	0.002	0.002	0.000	0.000	0.000	0.000
6	A	11	TYR	0	-0.047	-0.062	10.401	0.090	0.090	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.014	-0.012	13.446	0.012	0.012	0.000	0.000	0.000	0.000
8	A	13	SER	0	0.002	0.008	16.356	0.030	0.030	0.000	0.000	0.000	0.000
9	A	14	VAL	0	0.072	0.016	19.723	0.004	0.004	0.000	0.000	0.000	0.000
10	A	15	ALA	0	-0.006	-0.002	22.456	0.010	0.010	0.000	0.000	0.000	0.000
11	A	16	SER	0	0.000	-0.009	24.476	0.007	0.007	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.859	0.938	21.609	0.069	0.069	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.875	-0.912	17.941	-0.212	-0.212	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.924	-0.958	14.191	-0.084	-0.084	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.048	-0.040	9.372	-0.041	-0.041	0.000	0.000	0.000	0.000
16	A	21	VAL	0	0.026	0.021	9.316	0.036	0.036	0.000	0.000	0.000	0.000
17	A	22	PRO	0	0.043	0.026	6.229	-0.262	-0.262	0.000	0.000	0.000	0.000
18	A	23	LEU	0	0.013	0.009	7.447	0.145	0.145	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.090	-0.056	8.520	0.082	0.082	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.969	-0.997	10.305	0.336	0.336	0.000	0.000	0.000	0.000
21	A	26	ALA	0	-0.023	0.014	12.376	-0.016	-0.016	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.929	0.948	14.047	-0.086	-0.086	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.033	0.026	17.682	-0.008	-0.008	0.000	0.000	0.000	0.000
24	A	29	PRO	0	-0.003	-0.008	20.957	0.020	0.020	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.057	0.018	24.383	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.030	-0.023	26.490	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	32	ASP	-1	-0.754	-0.832	25.111	-0.115	-0.115	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.807	0.866	27.213	0.071	0.071	0.000	0.000	0.000	0.000
29	A	34	GLY	0	-0.001	-0.002	25.452	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	35	PHE	0	-0.037	-0.011	24.476	0.000	0.000	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.061	-0.030	26.464	0.008	0.008	0.000	0.000	0.000	0.000
32	A	37	PHE	0	-0.079	-0.058	30.041	0.009	0.009	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.065	0.060	28.053	-0.001	-0.001	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.804	-0.864	29.131	-0.096	-0.096	0.000	0.000	0.000	0.000
35	A	40	GLY	0	0.062	0.003	26.684	-0.002	-0.002	0.000	0.000	0.000	0.000
36	A	41	VAL	0	-0.084	-0.022	26.163	0.007	0.007	0.000	0.000	0.000	0.000
37	A	42	TYR	0	0.005	-0.008	21.674	-0.005	-0.005	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.763	-0.851	21.660	-0.233	-0.233	0.000	0.000	0.000	0.000
39	A	44	VAL	0	-0.010	-0.008	18.375	-0.026	-0.026	0.000	0.000	0.000	0.000
40	A	45	VAL	0	-0.018	-0.001	18.536	0.033	0.033	0.000	0.000	0.000	0.000
41	A	46	PRO	0	0.014	0.018	17.527	-0.067	-0.067	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.020	-0.023	14.285	0.032	0.032	0.000	0.000	0.000	0.000
43	A	48	TYR	0	-0.020	-0.057	15.198	-0.064	-0.064	0.000	0.000	0.000	0.000
44	A	49	ALA	0	0.009	-0.015	13.034	-0.008	-0.008	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.932	-0.954	15.100	-0.310	-0.310	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.001	-0.010	14.240	0.011	0.011	0.000	0.000	0.000	0.000
47	A	52	ALA	0	0.044	0.016	11.699	-0.091	-0.091	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.898	0.974	12.692	0.336	0.336	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.895	0.946	8.660	1.264	1.264	0.000	0.000	0.000	0.000
50	A	55	ALA	0	-0.014	-0.005	15.112	0.029	0.029	0.000	0.000	0.000	0.000
51	A	56	PRO	0	-0.021	-0.014	18.224	-0.010	-0.010	0.000	0.000	0.000	0.000
52	A	57	PHE	0	0.029	0.021	19.591	0.028	0.028	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.799	0.887	22.640	0.211	0.211	0.000	0.000	0.000	0.000
54	A	59	ILE	0	0.019	0.003	19.949	0.009	0.009	0.000	0.000	0.000	0.000
55	A	60	ALA	0	0.013	0.004	23.719	0.008	0.008	0.000	0.000	0.000	0.000
56	A	61	GLN	0	0.050	0.015	27.102	-0.001	-0.001	0.000	0.000	0.000	0.000
57	A	62	HIS	0	0.031	0.005	23.659	0.006	0.006	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.006	0.003	22.327	0.008	0.008	0.000	0.000	0.000	0.000
59	A	64	ALA	0	-0.009	0.001	25.992	0.016	0.016	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.707	0.822	25.433	0.237	0.237	0.000	0.000	0.000	0.000
61	A	66	LEU	0	0.045	0.032	23.389	0.013	0.013	0.000	0.000	0.000	0.000
62	A	67	ALA	0	0.055	0.031	27.239	0.014	0.014	0.000	0.000	0.000	0.000
63	A	68	ARG	1	0.858	0.925	30.062	0.173	0.173	0.000	0.000	0.000	0.000
64	A	69	SER	0	0.048	0.008	28.752	0.015	0.015	0.000	0.000	0.000	0.000
65	A	70	LEU	0	0.044	0.020	26.892	0.010	0.010	0.000	0.000	0.000	0.000
66	A	71	LYS	1	0.939	0.974	30.763	0.128	0.128	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.790	0.874	33.758	0.125	0.125	0.000	0.000	0.000	0.000
68	A	73	ILE	0	-0.004	0.024	30.137	0.008	0.008	0.000	0.000	0.000	0.000
69	A	74	GLY	0	-0.002	-0.005	34.592	0.005	0.005	0.000	0.000	0.000	0.000
70	A	75	ILE	0	-0.043	-0.015	28.802	0.006	0.006	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.034	-0.019	31.849	-0.005	-0.005	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.790	-0.910	27.485	-0.186	-0.186	0.000	0.000	0.000	0.000
73	A	78	PRO	0	-0.036	-0.004	24.686	0.005	0.005	0.000	0.000	0.000	0.000
74	A	79	HIS	1	0.847	0.929	21.641	0.216	0.216	0.000	0.000	0.000	0.000
75	A	80	ASP	-1	-0.777	-0.867	26.146	-0.176	-0.176	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.860	-0.958	26.026	-0.225	-0.225	0.000	0.000	0.000	0.000
77	A	82	ALA	0	0.028	0.008	24.923	-0.022	-0.022	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.013	0.006	23.211	-0.020	-0.020	0.000	0.000	0.000	0.000
79	A	84	TRP	0	-0.022	-0.043	20.508	-0.037	-0.037	0.000	0.000	0.000	0.000
80	A	85	ARG	1	0.879	0.943	20.200	0.221	0.221	0.000	0.000	0.000	0.000
81	A	86	ALA	0	0.010	0.011	19.339	-0.037	-0.037	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.062	-0.010	16.163	-0.034	-0.034	0.000	0.000	0.000	0.000
83	A	88	VAL	0	0.008	-0.008	15.383	-0.059	-0.059	0.000	0.000	0.000	0.000
84	A	89	ALA	0	0.016	0.014	14.531	-0.082	-0.082	0.000	0.000	0.000	0.000
85	A	90	ARG	1	0.981	0.998	12.697	0.301	0.301	0.000	0.000	0.000	0.000
86	A	91	LEU	0	-0.034	-0.007	10.271	-0.071	-0.071	0.000	0.000	0.000	0.000
87	A	92	VAL	0	0.027	0.000	9.757	-0.213	-0.213	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.927	-0.955	9.275	-0.871	-0.871	0.000	0.000	0.000	0.000
89	A	94	ALA	0	-0.076	-0.039	7.399	-0.107	-0.107	0.000	0.000	0.000	0.000
90	A	95	ASN	0	-0.057	-0.046	5.090	-0.769	-0.769	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.031	0.018	5.583	-0.428	-0.428	0.000	0.000	0.000	0.000
92	A	97	ALA	0	0.001	-0.007	2.458	-1.018	-0.123	0.734	-0.443	-1.187	0.002
93	A	98	ALA	0	0.017	-0.007	2.289	-2.149	-5.783	15.201	-5.067	-6.500	-0.012
94	A	99	LEU	0	-0.122	-0.055	2.531	9.987	-0.135	0.285	10.755	-0.918	-0.012
95	A	100	GLY	0	0.032	0.022	5.429	0.252	0.252	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.896	-0.965	6.308	-0.722	-0.722	0.000	0.000	0.000	0.000
97	A	102	GLY	0	-0.069	-0.041	9.876	0.018	0.018	0.000	0.000	0.000	0.000
98	A	103	GLN	0	-0.075	-0.017	8.105	0.095	0.095	0.000	0.000	0.000	0.000
99	A	104	HIS	0	0.067	0.047	10.776	-0.089	-0.089	0.000	0.000	0.000	0.000
100	A	105	ALA	0	0.036	0.012	11.009	-0.133	-0.133	0.000	0.000	0.000	0.000
101	A	106	ILE	0	-0.022	-0.005	12.615	0.152	0.152	0.000	0.000	0.000	0.000
102	A	107	VAL	0	0.005	-0.003	13.258	-0.106	-0.106	0.000	0.000	0.000	0.000
103	A	108	TYR	0	-0.050	-0.036	14.754	0.085	0.085	0.000	0.000	0.000	0.000
104	A	109	ILE	0	0.022	0.005	16.200	-0.023	-0.023	0.000	0.000	0.000	0.000
105	A	110	GLN	0	0.043	0.040	18.926	0.014	0.014	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.014	-0.004	21.139	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.015	-0.037	23.755	0.010	0.010	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.778	0.858	26.280	0.093	0.093	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.043	0.035	26.882	0.007	0.007	0.000	0.000	0.000	0.000
110	A	115	VAL	0	-0.043	-0.013	26.097	0.007	0.007	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.005	0.000	29.025	0.002	0.002	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.942	0.973	32.705	0.024	0.024	0.000	0.000	0.000	0.000
113	A	118	ARG	1	0.988	0.996	34.597	0.026	0.026	0.000	0.000	0.000	0.000
114	A	119	GLY	0	-0.002	-0.015	35.818	0.006	0.006	0.000	0.000	0.000	0.000
115	A	120	HIS	0	0.065	0.035	37.080	-0.002	-0.002	0.000	0.000	0.000	0.000
116	A	121	ALA	0	0.003	0.022	37.574	-0.005	-0.005	0.000	0.000	0.000	0.000
117	A	122	PHE	0	0.016	0.001	36.439	0.000	0.000	0.000	0.000	0.000	0.000
118	A	123	PRO	0	0.007	0.008	33.584	0.004	0.004	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.008	-0.004	36.439	-0.004	-0.004	0.000	0.000	0.000	0.000
120	A	125	ASN	0	-0.045	-0.030	35.585	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	126	ALA	0	0.001	0.017	31.842	0.000	0.000	0.000	0.000	0.000	0.000
122	A	127	VAL	0	-0.001	-0.001	26.798	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	128	PRO	0	-0.030	-0.015	26.448	0.002	0.002	0.000	0.000	0.000	0.000
124	A	129	THR	0	-0.041	-0.028	21.562	0.001	0.001	0.000	0.000	0.000	0.000
125	A	130	VAL	0	-0.025	-0.012	19.220	-0.006	-0.006	0.000	0.000	0.000	0.000
126	A	131	PHE	0	0.007	0.003	13.565	0.007	0.007	0.000	0.000	0.000	0.000
127	A	132	ALA	0	0.000	0.000	15.320	0.011	0.011	0.000	0.000	0.000	0.000
128	A	133	MET	0	0.021	0.014	10.253	-0.027	-0.027	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.026	0.016	9.282	0.108	0.108	0.000	0.000	0.000	0.000
130	A	135	SER	0	-0.028	-0.011	8.682	-0.216	-0.216	0.000	0.000	0.000	0.000
131	A	136	PRO	0	0.060	0.021	7.843	0.136	0.136	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.054	-0.009	10.276	0.143	0.143	0.000	0.000	0.000	0.000
133	A	138	ALA	0	-0.022	-0.014	13.904	-0.021	-0.021	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.002	-0.001	15.649	0.038	0.038	0.000	0.000	0.000	0.000
135	A	140	PRO	0	-0.005	0.008	19.048	0.011	0.011	0.000	0.000	0.000	0.000
136	A	141	THR	0	0.023	0.005	20.184	0.001	0.001	0.000	0.000	0.000	0.000
137	A	142	ASP	-1	-0.848	-0.929	22.417	-0.207	-0.207	0.000	0.000	0.000	0.000
138	A	143	ALA	0	-0.021	-0.010	25.000	0.014	0.014	0.000	0.000	0.000	0.000
139	A	144	GLN	0	0.045	0.020	23.159	-0.008	-0.008	0.000	0.000	0.000	0.000
140	A	145	ARG	1	0.911	0.962	23.267	0.237	0.237	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.032	-0.007	28.371	0.009	0.009	0.000	0.000	0.000	0.000
142	A	147	GLN	0	-0.036	-0.026	30.021	0.009	0.009	0.000	0.000	0.000	0.000
143	A	148	GLY	0	0.037	0.034	30.560	0.009	0.009	0.000	0.000	0.000	0.000
144	A	149	VAL	0	-0.062	-0.032	27.359	0.001	0.001	0.000	0.000	0.000	0.000
145	A	150	HIS	0	0.011	0.010	30.642	0.006	0.006	0.000	0.000	0.000	0.000
146	A	151	CYS	0	-0.027	0.002	31.557	-0.011	-0.011	0.000	0.000	0.000	0.000
147	A	152	VAL	0	0.077	0.055	33.659	0.006	0.006	0.000	0.000	0.000	0.000
148	A	153	THR	0	-0.058	-0.054	35.819	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	154	ALA	0	-0.005	-0.003	37.216	0.005	0.005	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.912	-0.966	39.110	-0.062	-0.062	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.776	-0.863	37.883	-0.092	-0.092	0.000	0.000	0.000	0.000
152	A	157	ARG	1	0.884	0.942	38.418	0.056	0.056	0.000	0.000	0.000	0.000
153	A	158	ARG	1	0.796	0.869	33.213	0.109	0.109	0.000	0.000	0.000	0.000
154	A	159	TRP	0	0.004	-0.002	33.478	0.010	0.010	0.000	0.000	0.000	0.000
155	A	160	LEU	0	0.002	-0.010	38.216	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	161	HIS	0	0.002	0.002	36.639	0.000	0.000	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.051	-0.015	34.346	-0.006	-0.006	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.786	-0.866	33.620	-0.114	-0.114	0.000	0.000	0.000	0.000
159	A	164	ILE	0	-0.078	-0.041	30.942	-0.008	-0.008	0.000	0.000	0.000	0.000
160	A	165	LLP	-1	-0.712	-0.796	24.467	-0.279	-0.279	0.000	0.000	0.000	0.000
161	A	166	SER	0	0.015	-0.002	27.465	-0.010	-0.010	0.000	0.000	0.000	0.000
162	A	167	VAL	0	0.041	0.010	23.620	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	168	SER	0	-0.048	-0.029	26.487	0.012	0.012	0.000	0.000	0.000	0.000
164	A	169	LEU	0	-0.009	0.004	24.938	0.006	0.006	0.000	0.000	0.000	0.000
165	A	170	LEU	0	0.004	0.010	28.708	-0.001	-0.001	0.000	0.000	0.000	0.000
166	A	171	GLY	0	0.025	0.003	30.436	0.003	0.003	0.000	0.000	0.000	0.000
167	A	172	ASN	0	-0.002	-0.019	28.542	0.010	0.010	0.000	0.000	0.000	0.000
168	A	173	VAL	0	0.006	0.007	25.895	-0.003	-0.003	0.000	0.000	0.000	0.000
169	A	174	LEU	0	-0.026	-0.011	28.312	0.004	0.004	0.000	0.000	0.000	0.000
170	A	175	MET	0	-0.007	0.007	31.425	0.004	0.004	0.000	0.000	0.000	0.000
171	A	176	ALA	0	0.022	0.015	26.255	0.001	0.001	0.000	0.000	0.000	0.000
172	A	177	GLN	0	-0.063	-0.038	27.060	-0.009	-0.009	0.000	0.000	0.000	0.000
173	A	178	HIS	0	0.017	0.012	28.776	0.007	0.007	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.010	0.008	29.140	0.004	0.004	0.000	0.000	0.000	0.000
175	A	180	ALA	0	0.002	0.002	26.448	0.003	0.003	0.000	0.000	0.000	0.000
176	A	181	GLU	-1	-0.951	-0.977	28.228	-0.036	-0.036	0.000	0.000	0.000	0.000
177	A	182	HIS	0	-0.082	-0.038	31.074	0.012	0.012	0.000	0.000	0.000	0.000
178	A	183	ASP	-1	-0.929	-0.950	29.579	-0.059	-0.059	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.056	-0.024	30.140	-0.005	-0.005	0.000	0.000	0.000	0.000
180	A	185	ALA	0	-0.064	-0.040	27.035	-0.007	-0.007	0.000	0.000	0.000	0.000
181	A	186	GLU	-1	-0.771	-0.865	27.359	-0.166	-0.166	0.000	0.000	0.000	0.000
182	A	187	THR	0	0.006	-0.007	29.996	0.012	0.012	0.000	0.000	0.000	0.000
183	A	188	ILE	0	-0.029	-0.026	33.231	-0.007	-0.007	0.000	0.000	0.000	0.000
184	A	189	GLN	0	-0.038	-0.034	33.949	0.012	0.012	0.000	0.000	0.000	0.000
185	A	190	LEU	0	0.016	0.014	37.698	-0.002	-0.002	0.000	0.000	0.000	0.000
186	A	191	ARG	1	0.909	0.946	40.471	0.072	0.072	0.000	0.000	0.000	0.000
187	A	192	ASP	-1	-0.863	-0.917	43.542	-0.059	-0.059	0.000	0.000	0.000	0.000
188	A	193	GLY	0	0.010	0.008	46.149	0.001	0.001	0.000	0.000	0.000	0.000
189	A	194	ASN	0	-0.005	-0.010	44.597	0.001	0.001	0.000	0.000	0.000	0.000
190	A	195	VAL	0	0.005	-0.003	38.569	-0.001	-0.001	0.000	0.000	0.000	0.000
191	A	196	THR	0	-0.045	-0.034	38.107	-0.001	-0.001	0.000	0.000	0.000	0.000
192	A	197	GLU	-1	-0.782	-0.884	32.897	-0.141	-0.141	0.000	0.000	0.000	0.000
193	A	198	GLY	0	0.029	0.031	31.490	0.008	0.008	0.000	0.000	0.000	0.000
194	A	199	SER	0	-0.082	-0.062	28.659	-0.004	-0.004	0.000	0.000	0.000	0.000
195	A	200	SER	0	-0.056	-0.037	25.469	-0.011	-0.011	0.000	0.000	0.000	0.000
196	A	201	SER	0	-0.044	-0.029	26.597	-0.016	-0.016	0.000	0.000	0.000	0.000
197	A	202	ASN	0	-0.020	-0.014	28.998	0.003	0.003	0.000	0.000	0.000	0.000
198	A	203	VAL	0	0.044	0.015	32.031	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	204	TRP	0	-0.015	-0.007	32.526	0.007	0.007	0.000	0.000	0.000	0.000
200	A	205	ILE	0	-0.004	-0.003	36.974	0.001	0.001	0.000	0.000	0.000	0.000
201	A	206	VAL	0	0.005	0.013	38.943	-0.001	-0.001	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.865	0.923	41.657	0.071	0.071	0.000	0.000	0.000	0.000
203	A	208	ASN	0	-0.031	-0.023	45.362	0.001	0.001	0.000	0.000	0.000	0.000
204	A	209	GLY	0	-0.001	0.002	44.455	0.001	0.001	0.000	0.000	0.000	0.000
205	A	210	GLU	-1	-0.952	-0.966	44.259	-0.079	-0.079	0.000	0.000	0.000	0.000
206	A	211	LEU	0	0.004	0.010	37.214	0.000	0.000	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.020	-0.021	40.884	0.003	0.003	0.000	0.000	0.000	0.000
208	A	213	ALA	0	0.017	0.009	38.173	-0.004	-0.004	0.000	0.000	0.000	0.000
209	A	214	PRO	0	0.046	0.034	38.395	0.005	0.005	0.000	0.000	0.000	0.000
210	A	215	PRO	0	0.006	0.008	40.230	-0.006	-0.006	0.000	0.000	0.000	0.000
211	A	216	ARG	1	0.887	0.951	36.966	0.121	0.121	0.000	0.000	0.000	0.000
212	A	217	SER	0	0.016	-0.002	38.996	0.007	0.007	0.000	0.000	0.000	0.000
213	A	218	ASN	0	0.019	0.015	38.489	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	219	ARG	1	0.845	0.906	38.728	0.071	0.071	0.000	0.000	0.000	0.000
215	A	220	ILE	0	-0.033	-0.011	35.302	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	221	LEU	0	-0.016	0.013	28.894	0.000	0.000	0.000	0.000	0.000	0.000
217	A	222	GLU	-1	-0.933	-0.973	33.187	-0.141	-0.141	0.000	0.000	0.000	0.000
218	A	223	GLY	0	0.022	0.014	29.622	-0.009	-0.009	0.000	0.000	0.000	0.000
219	A	224	ILE	0	-0.033	-0.039	26.726	0.011	0.011	0.000	0.000	0.000	0.000
220	A	225	ARG	1	0.800	0.864	24.912	0.264	0.264	0.000	0.000	0.000	0.000
221	A	226	TYR	0	-0.055	-0.010	30.105	0.009	0.009	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.039	0.006	33.210	0.005	0.005	0.000	0.000	0.000	0.000
223	A	228	LEU	0	-0.014	0.010	28.216	0.002	0.002	0.000	0.000	0.000	0.000
224	A	229	VAL	0	0.022	-0.001	31.669	0.003	0.003	0.000	0.000	0.000	0.000
225	A	230	GLU	-1	-0.898	-0.950	33.956	-0.115	-0.115	0.000	0.000	0.000	0.000
226	A	231	GLU	-1	-0.822	-0.905	33.583	-0.165	-0.165	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.027	-0.014	30.795	0.003	0.003	0.000	0.000	0.000	0.000
228	A	233	ALA	0	-0.003	-0.009	35.418	0.005	0.005	0.000	0.000	0.000	0.000
229	A	234	GLU	-1	-0.961	-0.967	38.515	-0.104	-0.104	0.000	0.000	0.000	0.000
230	A	235	GLU	-1	-0.868	-0.920	35.124	-0.149	-0.149	0.000	0.000	0.000	0.000
231	A	236	CYS	0	-0.115	-0.062	36.821	0.002	0.002	0.000	0.000	0.000	0.000
232	A	237	GLY	0	-0.012	0.010	39.744	0.005	0.005	0.000	0.000	0.000	0.000
233	A	238	ILE	0	-0.062	-0.027	38.791	0.005	0.005	0.000	0.000	0.000	0.000
234	A	239	ARG	1	0.910	0.959	42.441	0.079	0.079	0.000	0.000	0.000	0.000
235	A	240	PHE	0	0.052	0.015	39.707	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	241	VAL	0	-0.047	-0.026	42.852	0.004	0.004	0.000	0.000	0.000	0.000
237	A	242	ALA	0	0.030	0.022	42.610	-0.002	-0.002	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.829	0.885	43.644	0.078	0.078	0.000	0.000	0.000	0.000
239	A	244	GLU	-1	-0.919	-0.957	44.085	-0.081	-0.081	0.000	0.000	0.000	0.000
240	A	245	ILE	0	-0.005	0.013	40.858	0.002	0.002	0.000	0.000	0.000	0.000
241	A	246	ASN	0	0.061	0.042	44.288	-0.001	-0.001	0.000	0.000	0.000	0.000
242	A	247	GLU	-1	-0.788	-0.907	44.360	-0.058	-0.058	0.000	0.000	0.000	0.000
243	A	248	ALA	0	-0.030	-0.017	45.378	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	249	GLU	-1	-0.878	-0.946	46.125	-0.068	-0.068	0.000	0.000	0.000	0.000
245	A	250	LEU	0	-0.004	0.004	38.986	-0.003	-0.003	0.000	0.000	0.000	0.000
246	A	251	ARG	1	0.748	0.849	41.796	0.060	0.060	0.000	0.000	0.000	0.000
247	A	252	ALA	0	-0.034	-0.004	44.144	0.001	0.001	0.000	0.000	0.000	0.000
248	A	253	ALA	0	-0.024	0.007	41.711	0.001	0.001	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.850	-0.940	43.228	-0.072	-0.072	0.000	0.000	0.000	0.000
250	A	255	GLU	-1	-0.813	-0.916	37.644	-0.110	-0.110	0.000	0.000	0.000	0.000
251	A	256	ILE	0	0.042	0.026	35.525	0.002	0.002	0.000	0.000	0.000	0.000
252	A	257	LEU	0	-0.029	-0.003	33.123	-0.006	-0.006	0.000	0.000	0.000	0.000
253	A	258	LEU	0	0.002	-0.002	29.232	0.003	0.003	0.000	0.000	0.000	0.000
254	A	259	THR	0	0.027	0.019	28.398	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	260	SER	0	-0.023	-0.029	24.556	0.001	0.001	0.000	0.000	0.000	0.000
256	A	261	ALA	0	0.021	-0.010	21.510	-0.007	-0.007	0.000	0.000	0.000	0.000
257	A	262	THR	0	-0.025	-0.009	18.779	-0.009	-0.009	0.000	0.000	0.000	0.000
258	A	263	LYS	1	0.933	0.969	20.840	0.212	0.212	0.000	0.000	0.000	0.000
259	A	264	GLU	-1	-0.753	-0.826	22.051	-0.313	-0.313	0.000	0.000	0.000	0.000
260	A	265	ILE	0	0.022	0.006	25.128	0.014	0.014	0.000	0.000	0.000	0.000
261	A	266	LEU	0	-0.029	-0.013	25.874	-0.006	-0.006	0.000	0.000	0.000	0.000
262	A	267	PRO	0	0.036	0.030	29.014	0.008	0.008	0.000	0.000	0.000	0.000
263	A	268	VAL	0	0.000	-0.009	31.588	-0.003	-0.003	0.000	0.000	0.000	0.000
264	A	269	THR	0	-0.030	-0.029	33.744	0.005	0.005	0.000	0.000	0.000	0.000
265	A	270	ARG	1	0.909	0.961	35.372	0.075	0.075	0.000	0.000	0.000	0.000
266	A	271	LEU	0	0.016	0.000	35.914	-0.007	-0.007	0.000	0.000	0.000	0.000
267	A	272	ASP	-1	-0.739	-0.838	37.541	-0.063	-0.063	0.000	0.000	0.000	0.000
268	A	273	ASP	-1	-0.909	-0.966	37.389	-0.052	-0.052	0.000	0.000	0.000	0.000
269	A	274	LEU	0	-0.071	-0.042	39.069	0.004	0.004	0.000	0.000	0.000	0.000
270	A	275	PRO	0	-0.054	-0.014	39.773	-0.005	-0.005	0.000	0.000	0.000	0.000
271	A	276	VAL	0	0.048	0.030	38.081	0.003	0.003	0.000	0.000	0.000	0.000
272	A	277	GLN	0	0.022	0.009	40.734	-0.004	-0.004	0.000	0.000	0.000	0.000
273	A	278	GLY	0	-0.041	-0.025	42.751	0.003	0.003	0.000	0.000	0.000	0.000
274	A	279	GLY	0	-0.045	-0.015	38.971	0.002	0.002	0.000	0.000	0.000	0.000
275	A	280	ARG	1	0.846	0.928	36.636	0.081	0.081	0.000	0.000	0.000	0.000
276	A	281	PRO	0	0.024	0.009	33.017	0.003	0.003	0.000	0.000	0.000	0.000
277	A	282	GLY	0	0.004	0.016	35.845	0.005	0.005	0.000	0.000	0.000	0.000
278	A	283	PRO	0	0.036	0.012	36.938	-0.006	-0.006	0.000	0.000	0.000	0.000
279	A	284	VAL	0	-0.002	-0.001	37.499	-0.004	-0.004	0.000	0.000	0.000	0.000
280	A	285	PHE	0	-0.008	-0.019	29.355	-0.010	-0.010	0.000	0.000	0.000	0.000
281	A	286	ASP	-1	-0.908	-0.952	33.383	-0.134	-0.134	0.000	0.000	0.000	0.000
282	A	287	ALA	0	-0.054	-0.029	33.672	-0.008	-0.008	0.000	0.000	0.000	0.000
283	A	288	LEU	0	0.048	0.010	33.383	-0.007	-0.007	0.000	0.000	0.000	0.000
284	A	289	TYR	0	-0.001	-0.001	24.507	-0.011	-0.011	0.000	0.000	0.000	0.000
285	A	290	ALA	0	-0.004	-0.014	29.365	-0.015	-0.015	0.000	0.000	0.000	0.000
286	A	291	ALA	0	0.009	-0.001	30.726	-0.008	-0.008	0.000	0.000	0.000	0.000
287	A	292	TYR	0	0.034	0.020	24.455	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	293	GLN	0	-0.015	0.001	24.476	-0.036	-0.036	0.000	0.000	0.000	0.000
289	A	294	ARG	1	0.821	0.909	26.959	0.145	0.145	0.000	0.000	0.000	0.000
290	A	295	ALA	0	0.034	0.022	28.808	-0.003	-0.003	0.000	0.000	0.000	0.000
291	A	296	LYS	1	0.752	0.856	21.388	0.329	0.329	0.000	0.000	0.000	0.000
292	A	297	ALA	0	0.040	0.019	24.910	-0.011	-0.011	0.000	0.000	0.000	0.000
293	A	298	HIS	0	-0.052	-0.025	26.161	0.000	0.000	0.000	0.000	0.000	0.000
294	A	299	GLU	-1	-0.865	-0.933	25.541	-0.267	-0.267	0.000	0.000	0.000	0.000
295	A	300	MET	0	-0.110	-0.025	21.444	-0.020	-0.020	0.000	0.000	0.000	0.000
296	A	301	GLU	-1	-0.961	-0.971	21.920	-0.354	-0.354	0.000	0.000	0.000	0.000

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