FMO DATABASE

FMODB ID: YZ292

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	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	296
LigandResidueName
LigandFragmentNumber	0
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4134913.808389
FMO2-HF: Nuclear repulsion	4021871.411259
FMO2-HF: Total energy	-113042.39713
FMO2-MP2: Total energy	-113375.444478

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.
-7.006	-2.163	4.854	-3.593	-6.105	-0.014

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 : -0.001 / q_NPA : 0.001

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	8	PRO	0	0.016	0.000	3.110	-2.784	0.350	0.152	-1.624	-1.661	-0.002
4	A	9	ILE	0	-0.003	0.014	3.762	0.375	0.617	0.001	-0.026	-0.218	0.000
5	A	10	VAL	0	-0.014	-0.007	6.899	0.058	0.058	0.000	0.000	0.000	0.000
6	A	11	TYR	0	-0.039	-0.050	10.746	0.114	0.114	0.000	0.000	0.000	0.000
7	A	12	LEU	0	-0.024	-0.009	13.818	0.001	0.001	0.000	0.000	0.000	0.000
8	A	13	SER	0	0.018	0.009	16.696	0.039	0.039	0.000	0.000	0.000	0.000
9	A	14	VAL	0	0.055	0.014	20.068	0.001	0.001	0.000	0.000	0.000	0.000
10	A	15	ALA	0	-0.008	-0.002	22.981	0.013	0.013	0.000	0.000	0.000	0.000
11	A	16	SER	0	0.003	-0.002	24.921	0.015	0.015	0.000	0.000	0.000	0.000
12	A	17	ARG	1	0.860	0.936	21.584	0.133	0.133	0.000	0.000	0.000	0.000
13	A	18	GLU	-1	-0.797	-0.863	18.201	-0.285	-0.285	0.000	0.000	0.000	0.000
14	A	19	GLU	-1	-0.897	-0.948	14.290	-0.276	-0.276	0.000	0.000	0.000	0.000
15	A	20	LEU	0	-0.027	-0.034	9.744	-0.030	-0.030	0.000	0.000	0.000	0.000
16	A	21	VAL	0	0.013	0.024	9.003	0.053	0.053	0.000	0.000	0.000	0.000
17	A	22	PRO	0	0.052	0.023	5.819	-0.221	-0.221	0.000	0.000	0.000	0.000
18	A	23	LEU	0	-0.014	-0.004	7.430	0.232	0.232	0.000	0.000	0.000	0.000
19	A	24	SER	0	-0.064	-0.054	8.145	0.266	0.266	0.000	0.000	0.000	0.000
20	A	25	GLU	-1	-0.980	-0.998	10.022	0.055	0.055	0.000	0.000	0.000	0.000
21	A	26	ALA	0	0.005	0.018	11.926	0.071	0.071	0.000	0.000	0.000	0.000
22	A	27	ARG	1	0.893	0.946	13.859	0.266	0.266	0.000	0.000	0.000	0.000
23	A	28	VAL	0	0.029	0.024	17.513	0.030	0.030	0.000	0.000	0.000	0.000
24	A	29	PRO	0	0.003	-0.006	20.916	0.015	0.015	0.000	0.000	0.000	0.000
25	A	30	VAL	0	0.024	0.002	24.151	-0.007	-0.007	0.000	0.000	0.000	0.000
26	A	31	LEU	0	-0.016	-0.018	26.202	0.006	0.006	0.000	0.000	0.000	0.000
27	A	32	ASP	-1	-0.746	-0.827	25.144	-0.219	-0.219	0.000	0.000	0.000	0.000
28	A	33	ARG	1	0.801	0.871	27.232	0.136	0.136	0.000	0.000	0.000	0.000
29	A	34	GLY	0	0.012	0.008	26.261	0.004	0.004	0.000	0.000	0.000	0.000
30	A	35	PHE	0	-0.029	-0.009	24.790	-0.004	-0.004	0.000	0.000	0.000	0.000
31	A	36	ILE	0	-0.041	-0.026	26.917	0.012	0.012	0.000	0.000	0.000	0.000
32	A	37	PHE	0	-0.089	-0.062	30.532	0.017	0.017	0.000	0.000	0.000	0.000
33	A	38	GLY	0	0.074	0.064	28.764	0.004	0.004	0.000	0.000	0.000	0.000
34	A	39	ASP	-1	-0.819	-0.874	29.831	-0.160	-0.160	0.000	0.000	0.000	0.000
35	A	40	GLY	0	0.044	-0.005	27.403	-0.001	-0.001	0.000	0.000	0.000	0.000
36	A	41	VAL	0	-0.073	-0.021	26.797	0.009	0.009	0.000	0.000	0.000	0.000
37	A	42	TYR	0	-0.008	-0.015	22.131	-0.012	-0.012	0.000	0.000	0.000	0.000
38	A	43	GLU	-1	-0.741	-0.844	22.153	-0.266	-0.266	0.000	0.000	0.000	0.000
39	A	44	VAL	0	-0.017	-0.011	18.975	-0.041	-0.041	0.000	0.000	0.000	0.000
40	A	45	VAL	0	0.012	0.021	19.137	0.032	0.032	0.000	0.000	0.000	0.000
41	A	46	PRO	0	0.009	0.013	18.382	-0.064	-0.064	0.000	0.000	0.000	0.000
42	A	47	ILE	0	-0.028	-0.021	14.918	0.041	0.041	0.000	0.000	0.000	0.000
43	A	48	TYR	0	0.017	-0.024	15.777	-0.063	-0.063	0.000	0.000	0.000	0.000
44	A	49	ALA	0	0.003	-0.011	13.987	-0.014	-0.014	0.000	0.000	0.000	0.000
45	A	50	GLU	-1	-0.890	-0.925	15.982	-0.187	-0.187	0.000	0.000	0.000	0.000
46	A	51	GLY	0	0.010	0.001	14.253	0.027	0.027	0.000	0.000	0.000	0.000
47	A	52	ALA	0	0.034	0.022	11.620	-0.077	-0.077	0.000	0.000	0.000	0.000
48	A	53	ARG	1	0.748	0.845	12.650	0.182	0.182	0.000	0.000	0.000	0.000
49	A	54	ARG	1	0.849	0.906	9.453	0.784	0.784	0.000	0.000	0.000	0.000
50	A	55	ALA	0	0.001	0.011	15.839	0.029	0.029	0.000	0.000	0.000	0.000
51	A	56	PRO	0	-0.049	-0.022	18.985	-0.021	-0.021	0.000	0.000	0.000	0.000
52	A	57	PHE	0	0.038	0.016	20.211	0.031	0.031	0.000	0.000	0.000	0.000
53	A	58	ARG	1	0.758	0.851	23.350	0.184	0.184	0.000	0.000	0.000	0.000
54	A	59	ILE	0	0.026	0.011	20.794	0.004	0.004	0.000	0.000	0.000	0.000
55	A	60	ALA	0	0.027	0.020	24.447	0.001	0.001	0.000	0.000	0.000	0.000
56	A	61	GLN	0	0.040	0.011	27.782	-0.002	-0.002	0.000	0.000	0.000	0.000
57	A	62	HIS	0	0.043	0.010	24.298	0.004	0.004	0.000	0.000	0.000	0.000
58	A	63	LEU	0	-0.007	0.004	22.806	0.003	0.003	0.000	0.000	0.000	0.000
59	A	64	ALA	0	0.004	0.004	26.533	0.012	0.012	0.000	0.000	0.000	0.000
60	A	65	ARG	1	0.696	0.792	26.138	0.269	0.269	0.000	0.000	0.000	0.000
61	A	66	LEU	0	0.059	0.040	23.954	0.008	0.008	0.000	0.000	0.000	0.000
62	A	67	ALA	0	0.038	0.017	27.793	0.011	0.011	0.000	0.000	0.000	0.000
63	A	68	ARG	1	0.790	0.884	30.706	0.188	0.188	0.000	0.000	0.000	0.000
64	A	69	SER	0	0.017	-0.005	29.484	0.011	0.011	0.000	0.000	0.000	0.000
65	A	70	LEU	0	0.031	0.007	27.435	0.007	0.007	0.000	0.000	0.000	0.000
66	A	71	LYS	1	0.946	0.974	31.283	0.142	0.142	0.000	0.000	0.000	0.000
67	A	72	LYS	1	0.830	0.907	34.686	0.153	0.153	0.000	0.000	0.000	0.000
68	A	73	ILE	0	0.001	0.030	30.504	0.006	0.006	0.000	0.000	0.000	0.000
69	A	74	GLY	0	0.003	0.003	35.057	0.003	0.003	0.000	0.000	0.000	0.000
70	A	75	ILE	0	-0.051	-0.026	29.518	0.004	0.004	0.000	0.000	0.000	0.000
71	A	76	ALA	0	-0.025	-0.015	32.474	-0.002	-0.002	0.000	0.000	0.000	0.000
72	A	77	ASP	-1	-0.780	-0.891	27.467	-0.222	-0.222	0.000	0.000	0.000	0.000
73	A	78	PRO	0	-0.025	0.001	25.142	0.010	0.010	0.000	0.000	0.000	0.000
74	A	79	HIS	1	0.799	0.898	21.430	0.246	0.246	0.000	0.000	0.000	0.000
75	A	80	ASP	-1	-0.772	-0.874	26.564	-0.177	-0.177	0.000	0.000	0.000	0.000
76	A	81	GLU	-1	-0.797	-0.873	26.408	-0.224	-0.224	0.000	0.000	0.000	0.000
77	A	82	ALA	0	0.041	0.016	25.509	-0.018	-0.018	0.000	0.000	0.000	0.000
78	A	83	GLY	0	0.033	0.014	23.729	-0.014	-0.014	0.000	0.000	0.000	0.000
79	A	84	TRP	0	-0.035	-0.054	20.799	-0.039	-0.039	0.000	0.000	0.000	0.000
80	A	85	ARG	1	0.811	0.873	20.689	0.186	0.186	0.000	0.000	0.000	0.000
81	A	86	ALA	0	0.003	0.007	19.696	-0.029	-0.029	0.000	0.000	0.000	0.000
82	A	87	LEU	0	-0.064	-0.018	17.011	-0.024	-0.024	0.000	0.000	0.000	0.000
83	A	88	VAL	0	0.010	-0.008	16.035	-0.055	-0.055	0.000	0.000	0.000	0.000
84	A	89	ALA	0	0.010	0.009	15.090	-0.068	-0.068	0.000	0.000	0.000	0.000
85	A	90	ARG	1	0.869	0.924	13.361	0.283	0.283	0.000	0.000	0.000	0.000
86	A	91	LEU	0	-0.033	-0.009	10.792	-0.051	-0.051	0.000	0.000	0.000	0.000
87	A	92	VAL	0	0.022	0.009	10.307	-0.194	-0.194	0.000	0.000	0.000	0.000
88	A	93	ASP	-1	-0.902	-0.947	10.018	-0.617	-0.617	0.000	0.000	0.000	0.000
89	A	94	ALA	0	-0.080	-0.040	7.914	-0.056	-0.056	0.000	0.000	0.000	0.000
90	A	95	ASN	0	-0.071	-0.058	5.577	-0.842	-0.842	0.000	0.000	0.000	0.000
91	A	96	ALA	0	0.042	0.028	6.625	-0.220	-0.220	0.000	0.000	0.000	0.000
92	A	97	ALA	0	-0.025	-0.021	2.577	-0.622	-0.024	0.632	-0.291	-0.939	0.000
93	A	98	ALA	0	-0.039	-0.023	2.132	-2.080	-1.368	4.066	-1.643	-3.135	-0.012
94	A	99	LEU	0	-0.026	0.004	3.936	-0.326	-0.169	0.003	-0.009	-0.152	0.000
95	A	100	GLY	0	0.035	0.031	5.532	0.276	0.276	0.000	0.000	0.000	0.000
96	A	101	ASP	-1	-0.857	-0.944	6.730	-0.390	-0.390	0.000	0.000	0.000	0.000
97	A	102	GLY	0	-0.079	-0.042	10.409	0.012	0.012	0.000	0.000	0.000	0.000
98	A	103	GLN	0	-0.075	-0.035	8.981	0.053	0.053	0.000	0.000	0.000	0.000
99	A	104	HIS	0	0.081	0.047	11.687	-0.074	-0.074	0.000	0.000	0.000	0.000
100	A	105	ALA	0	0.027	0.013	11.623	-0.129	-0.129	0.000	0.000	0.000	0.000
101	A	106	ILE	0	-0.014	-0.004	13.483	0.134	0.134	0.000	0.000	0.000	0.000
102	A	107	VAL	0	-0.001	-0.004	13.821	-0.116	-0.116	0.000	0.000	0.000	0.000
103	A	108	TYR	0	-0.026	-0.012	15.372	0.089	0.089	0.000	0.000	0.000	0.000
104	A	109	ILE	0	0.007	-0.002	16.606	-0.030	-0.030	0.000	0.000	0.000	0.000
105	A	110	GLN	0	0.035	0.024	19.342	0.004	0.004	0.000	0.000	0.000	0.000
106	A	111	VAL	0	-0.005	0.004	21.659	0.000	0.000	0.000	0.000	0.000	0.000
107	A	112	THR	0	-0.018	-0.042	24.260	0.010	0.010	0.000	0.000	0.000	0.000
108	A	113	ARG	1	0.784	0.859	26.917	0.156	0.156	0.000	0.000	0.000	0.000
109	A	114	GLY	0	0.063	0.042	27.153	0.013	0.013	0.000	0.000	0.000	0.000
110	A	115	VAL	0	-0.062	-0.026	25.818	0.003	0.003	0.000	0.000	0.000	0.000
111	A	116	ALA	0	-0.006	-0.003	28.796	0.010	0.010	0.000	0.000	0.000	0.000
112	A	117	LYS	1	0.914	0.953	32.553	0.084	0.084	0.000	0.000	0.000	0.000
113	A	118	ARG	1	0.963	0.993	34.479	0.118	0.118	0.000	0.000	0.000	0.000
114	A	119	GLY	0	0.008	-0.009	35.851	0.009	0.009	0.000	0.000	0.000	0.000
115	A	120	HIS	0	0.062	0.033	37.504	-0.003	-0.003	0.000	0.000	0.000	0.000
116	A	121	ALA	0	0.008	0.021	37.864	-0.006	-0.006	0.000	0.000	0.000	0.000
117	A	122	PHE	0	0.029	0.009	36.763	-0.004	-0.004	0.000	0.000	0.000	0.000
118	A	123	PRO	0	0.005	0.005	33.967	0.007	0.007	0.000	0.000	0.000	0.000
119	A	124	ALA	0	0.020	0.003	36.909	-0.002	-0.002	0.000	0.000	0.000	0.000
120	A	125	ASN	0	-0.050	-0.035	35.934	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	126	ALA	0	-0.004	0.011	32.598	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	127	VAL	0	0.010	0.012	27.274	-0.002	-0.002	0.000	0.000	0.000	0.000
123	A	128	PRO	0	-0.018	-0.012	26.991	-0.004	-0.004	0.000	0.000	0.000	0.000
124	A	129	THR	0	-0.056	-0.033	22.081	0.004	0.004	0.000	0.000	0.000	0.000
125	A	130	VAL	0	-0.038	-0.024	20.176	0.001	0.001	0.000	0.000	0.000	0.000
126	A	131	PHE	0	0.008	-0.001	13.964	0.010	0.010	0.000	0.000	0.000	0.000
127	A	132	ALA	0	-0.008	-0.006	15.915	0.033	0.033	0.000	0.000	0.000	0.000
128	A	133	MET	0	0.024	0.014	10.811	-0.071	-0.071	0.000	0.000	0.000	0.000
129	A	134	ALA	0	0.019	0.023	9.766	0.104	0.104	0.000	0.000	0.000	0.000
130	A	135	SER	0	0.002	-0.006	9.664	-0.214	-0.214	0.000	0.000	0.000	0.000
131	A	136	PRO	0	0.026	0.010	8.512	0.176	0.176	0.000	0.000	0.000	0.000
132	A	137	LEU	0	-0.064	-0.018	10.941	0.076	0.076	0.000	0.000	0.000	0.000
133	A	138	ALA	0	-0.008	-0.008	14.629	0.033	0.033	0.000	0.000	0.000	0.000
134	A	139	LEU	0	0.019	0.007	16.230	0.033	0.033	0.000	0.000	0.000	0.000
135	A	140	PRO	0	-0.011	0.003	19.526	0.008	0.008	0.000	0.000	0.000	0.000
136	A	141	THR	0	0.038	0.004	20.726	0.024	0.024	0.000	0.000	0.000	0.000
137	A	142	ASP	-1	-0.813	-0.908	22.985	-0.193	-0.193	0.000	0.000	0.000	0.000
138	A	143	ALA	0	-0.025	-0.006	25.869	0.013	0.013	0.000	0.000	0.000	0.000
139	A	144	GLN	0	0.062	0.043	23.431	-0.003	-0.003	0.000	0.000	0.000	0.000
140	A	145	ARG	1	0.808	0.900	24.311	0.225	0.225	0.000	0.000	0.000	0.000
141	A	146	ALA	0	-0.025	-0.005	28.797	0.009	0.009	0.000	0.000	0.000	0.000
142	A	147	GLN	0	-0.029	-0.025	30.811	0.009	0.009	0.000	0.000	0.000	0.000
143	A	148	GLY	0	0.049	0.044	31.266	0.008	0.008	0.000	0.000	0.000	0.000
144	A	149	VAL	0	-0.068	-0.032	27.872	-0.007	-0.007	0.000	0.000	0.000	0.000
145	A	150	HIS	0	0.006	0.009	31.158	0.015	0.015	0.000	0.000	0.000	0.000
146	A	151	CYS	0	-0.036	-0.007	31.743	-0.015	-0.015	0.000	0.000	0.000	0.000
147	A	152	VAL	0	0.073	0.044	34.036	0.010	0.010	0.000	0.000	0.000	0.000
148	A	153	THR	0	-0.047	-0.048	36.290	-0.004	-0.004	0.000	0.000	0.000	0.000
149	A	154	ALA	0	0.001	-0.005	37.629	0.000	0.000	0.000	0.000	0.000	0.000
150	A	155	GLU	-1	-0.791	-0.875	39.512	-0.103	-0.103	0.000	0.000	0.000	0.000
151	A	156	ASP	-1	-0.770	-0.866	38.527	-0.148	-0.148	0.000	0.000	0.000	0.000
152	A	157	ARG	1	0.762	0.850	38.794	0.114	0.114	0.000	0.000	0.000	0.000
153	A	158	ARG	1	0.818	0.902	33.811	0.164	0.164	0.000	0.000	0.000	0.000
154	A	159	TRP	0	0.019	0.002	33.728	0.012	0.012	0.000	0.000	0.000	0.000
155	A	160	LEU	0	-0.003	-0.012	38.650	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	161	HIS	0	0.023	0.021	37.117	0.006	0.006	0.000	0.000	0.000	0.000
157	A	162	CYS	0	-0.033	-0.010	34.825	-0.009	-0.009	0.000	0.000	0.000	0.000
158	A	163	ASP	-1	-0.824	-0.895	34.042	-0.152	-0.152	0.000	0.000	0.000	0.000
159	A	164	ILE	0	-0.049	-0.029	31.473	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	165	LLP	-1	-0.696	-0.743	24.688	-0.301	-0.301	0.000	0.000	0.000	0.000
161	A	166	SER	0	-0.015	-0.026	27.722	-0.016	-0.016	0.000	0.000	0.000	0.000
162	A	167	VAL	0	0.023	0.007	24.494	-0.009	-0.009	0.000	0.000	0.000	0.000
163	A	168	SER	0	-0.044	-0.011	27.112	0.001	0.001	0.000	0.000	0.000	0.000
164	A	169	LEU	0	0.008	-0.001	25.123	0.014	0.014	0.000	0.000	0.000	0.000
165	A	170	LEU	0	-0.004	0.006	29.123	-0.002	-0.002	0.000	0.000	0.000	0.000
166	A	171	GLY	0	0.028	0.010	30.960	0.003	0.003	0.000	0.000	0.000	0.000
167	A	172	ASN	0	0.004	-0.014	29.247	0.015	0.015	0.000	0.000	0.000	0.000
168	A	173	VAL	0	0.005	0.003	26.325	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	174	LEU	0	-0.004	0.001	28.827	0.001	0.001	0.000	0.000	0.000	0.000
170	A	175	MET	0	-0.016	0.002	31.998	0.007	0.007	0.000	0.000	0.000	0.000
171	A	176	ALA	0	0.007	0.017	26.839	0.003	0.003	0.000	0.000	0.000	0.000
172	A	177	GLN	0	-0.078	-0.050	27.775	-0.018	-0.018	0.000	0.000	0.000	0.000
173	A	178	HIS	0	0.021	0.003	29.619	0.005	0.005	0.000	0.000	0.000	0.000
174	A	179	ALA	0	0.002	0.011	29.623	0.008	0.008	0.000	0.000	0.000	0.000
175	A	180	ALA	0	0.010	0.002	27.258	0.004	0.004	0.000	0.000	0.000	0.000
176	A	181	GLU	-1	-0.939	-0.961	29.012	-0.149	-0.149	0.000	0.000	0.000	0.000
177	A	182	HIS	0	-0.085	-0.046	31.946	0.021	0.021	0.000	0.000	0.000	0.000
178	A	183	ASP	-1	-0.927	-0.952	30.112	-0.150	-0.150	0.000	0.000	0.000	0.000
179	A	184	ALA	0	-0.048	-0.015	30.734	0.002	0.002	0.000	0.000	0.000	0.000
180	A	185	ALA	0	-0.001	-0.008	27.158	-0.014	-0.014	0.000	0.000	0.000	0.000
181	A	186	GLU	-1	-0.772	-0.860	27.717	-0.247	-0.247	0.000	0.000	0.000	0.000
182	A	187	THR	0	0.007	-0.006	30.372	0.015	0.015	0.000	0.000	0.000	0.000
183	A	188	ILE	0	-0.025	-0.017	33.579	-0.005	-0.005	0.000	0.000	0.000	0.000
184	A	189	GLN	0	-0.025	-0.029	34.375	0.011	0.011	0.000	0.000	0.000	0.000
185	A	190	LEU	0	0.021	0.017	37.978	0.001	0.001	0.000	0.000	0.000	0.000
186	A	191	ARG	1	0.836	0.911	40.020	0.121	0.121	0.000	0.000	0.000	0.000
187	A	192	ASP	-1	-0.856	-0.907	44.057	-0.095	-0.095	0.000	0.000	0.000	0.000
188	A	193	GLY	0	0.019	0.020	46.669	0.004	0.004	0.000	0.000	0.000	0.000
189	A	194	ASN	0	-0.047	-0.044	45.315	0.002	0.002	0.000	0.000	0.000	0.000
190	A	195	VAL	0	0.003	-0.001	39.189	-0.003	-0.003	0.000	0.000	0.000	0.000
191	A	196	THR	0	-0.044	-0.046	38.621	0.001	0.001	0.000	0.000	0.000	0.000
192	A	197	GLU	-1	-0.757	-0.875	32.968	-0.192	-0.192	0.000	0.000	0.000	0.000
193	A	198	GLY	0	0.028	0.032	31.740	0.006	0.006	0.000	0.000	0.000	0.000
194	A	199	SER	0	-0.086	-0.073	28.834	-0.007	-0.007	0.000	0.000	0.000	0.000
195	A	200	SER	0	-0.033	-0.024	25.469	-0.013	-0.013	0.000	0.000	0.000	0.000
196	A	201	SER	0	-0.065	-0.037	27.120	-0.013	-0.013	0.000	0.000	0.000	0.000
197	A	202	ASN	0	0.003	-0.011	29.231	0.001	0.001	0.000	0.000	0.000	0.000
198	A	203	VAL	0	0.025	0.003	32.335	-0.006	-0.006	0.000	0.000	0.000	0.000
199	A	204	TRP	0	-0.026	-0.012	33.084	0.010	0.010	0.000	0.000	0.000	0.000
200	A	205	ILE	0	-0.013	-0.007	37.543	-0.001	-0.001	0.000	0.000	0.000	0.000
201	A	206	VAL	0	0.017	0.019	39.737	0.000	0.000	0.000	0.000	0.000	0.000
202	A	207	LYS	1	0.826	0.896	42.372	0.085	0.085	0.000	0.000	0.000	0.000
203	A	208	ASN	0	-0.033	-0.027	46.116	0.000	0.000	0.000	0.000	0.000	0.000
204	A	209	GLY	0	0.009	0.012	45.323	0.003	0.003	0.000	0.000	0.000	0.000
205	A	210	GLU	-1	-0.861	-0.899	44.887	-0.085	-0.085	0.000	0.000	0.000	0.000
206	A	211	LEU	0	0.018	0.015	37.934	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	212	ILE	0	-0.021	-0.026	41.569	0.003	0.003	0.000	0.000	0.000	0.000
208	A	213	ALA	0	0.040	0.017	38.615	-0.006	-0.006	0.000	0.000	0.000	0.000
209	A	214	PRO	0	0.057	0.044	39.052	0.006	0.006	0.000	0.000	0.000	0.000
210	A	215	PRO	0	-0.004	0.022	40.602	-0.005	-0.005	0.000	0.000	0.000	0.000
211	A	216	ARG	1	0.767	0.838	36.765	0.137	0.137	0.000	0.000	0.000	0.000
212	A	217	SER	0	0.000	-0.003	39.580	0.007	0.007	0.000	0.000	0.000	0.000
213	A	218	ASN	0	-0.016	-0.017	39.170	-0.005	-0.005	0.000	0.000	0.000	0.000
214	A	219	ARG	1	0.835	0.900	39.218	0.103	0.103	0.000	0.000	0.000	0.000
215	A	220	ILE	0	-0.026	-0.012	35.764	-0.004	-0.004	0.000	0.000	0.000	0.000
216	A	221	LEU	0	-0.030	0.012	29.496	0.004	0.004	0.000	0.000	0.000	0.000
217	A	222	GLU	-1	-0.819	-0.890	33.532	-0.160	-0.160	0.000	0.000	0.000	0.000
218	A	223	GLY	0	0.080	0.040	30.138	-0.011	-0.011	0.000	0.000	0.000	0.000
219	A	224	ILE	0	-0.060	-0.051	27.126	0.015	0.015	0.000	0.000	0.000	0.000
220	A	225	ARG	1	0.820	0.867	25.085	0.286	0.286	0.000	0.000	0.000	0.000
221	A	226	TYR	0	-0.132	-0.054	30.440	0.010	0.010	0.000	0.000	0.000	0.000
222	A	227	ALA	0	0.047	0.011	33.541	0.007	0.007	0.000	0.000	0.000	0.000
223	A	228	LEU	0	-0.009	0.015	28.703	0.004	0.004	0.000	0.000	0.000	0.000
224	A	229	VAL	0	0.017	-0.004	32.166	0.006	0.006	0.000	0.000	0.000	0.000
225	A	230	GLU	-1	-0.782	-0.874	34.542	-0.126	-0.126	0.000	0.000	0.000	0.000
226	A	231	GLU	-1	-0.809	-0.874	33.801	-0.157	-0.157	0.000	0.000	0.000	0.000
227	A	232	LEU	0	-0.022	-0.012	31.194	0.005	0.005	0.000	0.000	0.000	0.000
228	A	233	ALA	0	-0.005	-0.001	35.866	0.005	0.005	0.000	0.000	0.000	0.000
229	A	234	GLU	-1	-0.968	-0.975	39.042	-0.096	-0.096	0.000	0.000	0.000	0.000
230	A	235	GLU	-1	-0.846	-0.907	35.365	-0.127	-0.127	0.000	0.000	0.000	0.000
231	A	236	CYS	0	-0.099	-0.049	37.327	0.003	0.003	0.000	0.000	0.000	0.000
232	A	237	GLY	0	-0.011	0.003	40.212	0.004	0.004	0.000	0.000	0.000	0.000
233	A	238	ILE	0	-0.068	-0.030	39.125	0.004	0.004	0.000	0.000	0.000	0.000
234	A	239	ARG	1	0.828	0.896	42.751	0.083	0.083	0.000	0.000	0.000	0.000
235	A	240	PHE	0	0.052	0.022	40.389	-0.001	-0.001	0.000	0.000	0.000	0.000
236	A	241	VAL	0	-0.069	-0.040	43.526	0.006	0.006	0.000	0.000	0.000	0.000
237	A	242	ALA	0	0.039	0.032	42.948	-0.004	-0.004	0.000	0.000	0.000	0.000
238	A	243	ARG	1	0.771	0.843	43.954	0.096	0.096	0.000	0.000	0.000	0.000
239	A	244	GLU	-1	-0.833	-0.901	44.497	-0.108	-0.108	0.000	0.000	0.000	0.000
240	A	245	ILE	0	-0.002	0.014	41.672	0.003	0.003	0.000	0.000	0.000	0.000
241	A	246	ASN	0	0.037	0.027	44.952	-0.003	-0.003	0.000	0.000	0.000	0.000
242	A	247	GLU	-1	-0.783	-0.891	44.409	-0.096	-0.096	0.000	0.000	0.000	0.000
243	A	248	ALA	0	-0.022	-0.007	45.821	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	249	GLU	-1	-0.847	-0.921	46.737	-0.087	-0.087	0.000	0.000	0.000	0.000
245	A	250	LEU	0	0.004	0.004	39.451	-0.002	-0.002	0.000	0.000	0.000	0.000
246	A	251	ARG	1	0.720	0.811	41.919	0.100	0.100	0.000	0.000	0.000	0.000
247	A	252	ALA	0	-0.016	0.010	44.640	0.002	0.002	0.000	0.000	0.000	0.000
248	A	253	ALA	0	-0.009	0.006	42.347	0.003	0.003	0.000	0.000	0.000	0.000
249	A	254	ASP	-1	-0.848	-0.919	43.858	-0.083	-0.083	0.000	0.000	0.000	0.000
250	A	255	GLU	-1	-0.786	-0.895	38.213	-0.118	-0.118	0.000	0.000	0.000	0.000
251	A	256	ILE	0	0.025	0.013	36.354	0.002	0.002	0.000	0.000	0.000	0.000
252	A	257	LEU	0	-0.023	0.003	33.840	-0.005	-0.005	0.000	0.000	0.000	0.000
253	A	258	LEU	0	0.017	0.009	29.637	0.000	0.000	0.000	0.000	0.000	0.000
254	A	259	THR	0	0.023	0.008	28.811	0.001	0.001	0.000	0.000	0.000	0.000
255	A	260	SER	0	0.024	-0.010	24.563	0.007	0.007	0.000	0.000	0.000	0.000
256	A	261	ALA	0	-0.003	-0.008	21.767	-0.001	-0.001	0.000	0.000	0.000	0.000
257	A	262	THR	0	-0.007	-0.006	19.193	-0.011	-0.011	0.000	0.000	0.000	0.000
258	A	263	LYS	1	0.815	0.910	21.319	0.262	0.262	0.000	0.000	0.000	0.000
259	A	264	GLU	-1	-0.750	-0.825	23.141	-0.271	-0.271	0.000	0.000	0.000	0.000
260	A	265	ILE	0	0.018	0.005	25.762	0.010	0.010	0.000	0.000	0.000	0.000
261	A	266	LEU	0	-0.003	0.006	26.418	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	267	PRO	0	0.008	0.018	29.702	0.005	0.005	0.000	0.000	0.000	0.000
263	A	268	VAL	0	0.004	-0.010	32.361	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	269	THR	0	-0.035	-0.038	34.345	0.006	0.006	0.000	0.000	0.000	0.000
265	A	270	ARG	1	0.819	0.905	35.672	0.118	0.118	0.000	0.000	0.000	0.000
266	A	271	LEU	0	0.030	0.004	36.189	-0.010	-0.010	0.000	0.000	0.000	0.000
267	A	272	ASP	-1	-0.740	-0.829	37.946	-0.112	-0.112	0.000	0.000	0.000	0.000
268	A	273	ASP	-1	-0.834	-0.910	38.101	-0.105	-0.105	0.000	0.000	0.000	0.000
269	A	274	LEU	0	-0.058	-0.015	39.769	0.006	0.006	0.000	0.000	0.000	0.000
270	A	275	PRO	0	-0.037	-0.017	40.324	-0.006	-0.006	0.000	0.000	0.000	0.000
271	A	276	VAL	0	0.028	0.013	38.341	0.004	0.004	0.000	0.000	0.000	0.000
272	A	277	GLN	0	0.008	0.007	41.069	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	278	GLY	0	-0.036	-0.029	42.262	0.006	0.006	0.000	0.000	0.000	0.000
274	A	279	GLY	0	-0.052	-0.019	39.417	0.002	0.002	0.000	0.000	0.000	0.000
275	A	280	ARG	1	0.834	0.923	36.911	0.091	0.091	0.000	0.000	0.000	0.000
276	A	281	PRO	0	0.023	0.011	33.892	0.003	0.003	0.000	0.000	0.000	0.000
277	A	282	GLY	0	0.016	0.013	36.607	0.008	0.008	0.000	0.000	0.000	0.000
278	A	283	PRO	0	0.035	0.016	37.608	-0.005	-0.005	0.000	0.000	0.000	0.000
279	A	284	VAL	0	-0.019	-0.007	38.098	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	285	PHE	0	0.009	-0.011	30.087	-0.008	-0.008	0.000	0.000	0.000	0.000
281	A	286	ASP	-1	-0.912	-0.954	33.907	-0.129	-0.129	0.000	0.000	0.000	0.000
282	A	287	ALA	0	-0.053	-0.026	34.255	-0.004	-0.004	0.000	0.000	0.000	0.000
283	A	288	LEU	0	0.052	0.014	33.944	-0.004	-0.004	0.000	0.000	0.000	0.000
284	A	289	TYR	0	-0.026	-0.021	24.782	-0.006	-0.006	0.000	0.000	0.000	0.000
285	A	290	ALA	0	-0.004	-0.012	29.862	-0.010	-0.010	0.000	0.000	0.000	0.000
286	A	291	ALA	0	-0.007	-0.005	31.320	-0.003	-0.003	0.000	0.000	0.000	0.000
287	A	292	TYR	0	0.006	0.006	24.658	-0.003	-0.003	0.000	0.000	0.000	0.000
288	A	293	GLN	0	-0.017	-0.010	25.011	-0.025	-0.025	0.000	0.000	0.000	0.000
289	A	294	ARG	1	0.786	0.888	27.803	0.127	0.127	0.000	0.000	0.000	0.000
290	A	295	ALA	0	0.039	0.015	29.809	0.000	0.000	0.000	0.000	0.000	0.000
291	A	296	LYS	1	0.763	0.862	21.901	0.288	0.288	0.000	0.000	0.000	0.000
292	A	297	ALA	0	0.030	0.018	25.930	-0.004	-0.004	0.000	0.000	0.000	0.000
293	A	298	HIS	0	-0.047	-0.020	26.920	0.007	0.007	0.000	0.000	0.000	0.000
294	A	299	GLU	-1	-0.868	-0.946	26.544	-0.218	-0.218	0.000	0.000	0.000	0.000
295	A	300	MET	0	-0.103	-0.020	22.017	-0.023	-0.023	0.000	0.000	0.000	0.000
296	A	301	GLU	-1	-0.837	-0.893	22.231	-0.252	-0.252	0.000	0.000	0.000	0.000

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