FMO DATABASE

FMODB ID: 2L29R

Calculation Name: 3KW3-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: 3KW3

Chain ID: A

ChEMBL ID:

UniProt ID: A0A0H3

Base Structure: X-ray

Registration Date: 2023-09-26

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	344
LigandCharge	LLP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-5162924.34303
FMO2-HF: Nuclear repulsion	5030824.276353
FMO2-HF: Total energy	-132100.066676
FMO2-MP2: Total energy	-132490.799698

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:13:PHE)

Summations of interaction energy for fragment #1(A:13:PHE)

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.
-2.845	0.061	0.271	-1.318	-1.858	-0.008

Interaction energy analysis for fragmet #1(A:13:PHE)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.000 / q_NPA : -0.014

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	15	ALA	0	0.006	0.001	2.892	-3.906	-1.099	0.272	-1.312	-1.766	-0.008
4	A	16	THR	0	0.037	0.014	5.075	0.254	0.353	-0.001	-0.006	-0.092	0.000
5	A	17	ALA	0	0.042	0.022	7.346	0.383	0.383	0.000	0.000	0.000	0.000
6	A	18	ILE	0	-0.050	-0.026	8.825	-0.156	-0.156	0.000	0.000	0.000	0.000
7	A	19	ALA	0	0.032	0.024	11.157	0.092	0.092	0.000	0.000	0.000	0.000
8	A	20	THR	0	-0.050	-0.032	14.085	0.004	0.004	0.000	0.000	0.000	0.000
9	A	21	ILE	0	0.013	-0.001	16.066	0.019	0.019	0.000	0.000	0.000	0.000
10	A	22	ASP	-1	-0.821	-0.924	19.002	-0.097	-0.097	0.000	0.000	0.000	0.000
11	A	23	VAL	0	0.048	0.008	21.019	0.006	0.006	0.000	0.000	0.000	0.000
12	A	24	ARG	1	0.895	0.943	23.680	0.065	0.065	0.000	0.000	0.000	0.000
13	A	25	ALA	0	0.003	0.015	25.725	0.010	0.010	0.000	0.000	0.000	0.000
14	A	26	ILE	0	0.034	0.022	23.433	0.004	0.004	0.000	0.000	0.000	0.000
15	A	27	VAL	0	-0.019	-0.005	27.552	0.008	0.008	0.000	0.000	0.000	0.000
16	A	28	ALA	0	-0.045	-0.022	29.880	0.007	0.007	0.000	0.000	0.000	0.000
17	A	29	ASN	0	0.018	0.018	29.063	0.014	0.014	0.000	0.000	0.000	0.000
18	A	30	TYR	0	-0.001	-0.014	31.652	0.004	0.004	0.000	0.000	0.000	0.000
19	A	31	ARG	1	0.918	0.958	33.440	0.061	0.061	0.000	0.000	0.000	0.000
20	A	32	THR	0	-0.024	-0.015	35.129	0.006	0.006	0.000	0.000	0.000	0.000
21	A	33	LEU	0	0.000	-0.002	34.204	0.003	0.003	0.000	0.000	0.000	0.000
22	A	34	ALA	0	0.008	0.001	37.637	0.003	0.003	0.000	0.000	0.000	0.000
23	A	35	GLN	0	-0.041	-0.038	39.392	0.003	0.003	0.000	0.000	0.000	0.000
24	A	36	HIS	0	-0.036	0.001	40.845	0.003	0.003	0.000	0.000	0.000	0.000
25	A	37	VAL	0	-0.009	-0.007	41.368	0.002	0.002	0.000	0.000	0.000	0.000
26	A	38	ALA	0	-0.014	0.028	43.765	0.001	0.001	0.000	0.000	0.000	0.000
27	A	39	PRO	0	-0.037	-0.032	45.163	0.002	0.002	0.000	0.000	0.000	0.000
28	A	40	THR	0	-0.040	-0.012	43.862	0.000	0.000	0.000	0.000	0.000	0.000
29	A	41	GLU	-1	-0.828	-0.877	39.963	-0.067	-0.067	0.000	0.000	0.000	0.000
30	A	42	CYS	0	-0.012	-0.003	36.555	-0.002	-0.002	0.000	0.000	0.000	0.000
31	A	43	SER	0	-0.029	-0.014	36.151	-0.002	-0.002	0.000	0.000	0.000	0.000
32	A	44	ALA	0	0.034	0.001	30.914	-0.001	-0.001	0.000	0.000	0.000	0.000
33	A	45	VAL	0	-0.030	-0.006	30.946	-0.002	-0.002	0.000	0.000	0.000	0.000
34	A	46	VAL	0	0.013	-0.004	26.674	-0.007	-0.007	0.000	0.000	0.000	0.000
35	A	47	LLP	-2	-1.508	-1.675	26.521	-0.233	-0.233	0.000	0.000	0.000	0.000
36	A	48	ALA	0	0.049	0.024	24.640	-0.006	-0.006	0.000	0.000	0.000	0.000
37	A	49	ASN	0	0.002	-0.003	18.239	-0.002	-0.002	0.000	0.000	0.000	0.000
38	A	50	ALA	0	0.004	0.004	21.808	-0.016	-0.016	0.000	0.000	0.000	0.000
39	A	51	TYR	0	-0.037	-0.047	23.643	-0.006	-0.006	0.000	0.000	0.000	0.000
40	A	52	GLY	0	0.029	0.023	20.356	-0.008	-0.008	0.000	0.000	0.000	0.000
41	A	53	LEU	0	-0.042	-0.018	18.655	-0.046	-0.046	0.000	0.000	0.000	0.000
42	A	54	GLY	0	-0.025	-0.019	18.796	-0.014	-0.014	0.000	0.000	0.000	0.000
43	A	55	ALA	0	0.037	0.006	19.522	0.020	0.020	0.000	0.000	0.000	0.000
44	A	56	HIS	0	0.028	0.023	16.038	0.031	0.031	0.000	0.000	0.000	0.000
45	A	57	LYS	1	0.890	0.950	16.856	0.228	0.228	0.000	0.000	0.000	0.000
46	A	58	ILE	0	0.019	0.002	21.220	0.021	0.021	0.000	0.000	0.000	0.000
47	A	59	ALA	0	0.016	0.015	24.055	0.015	0.015	0.000	0.000	0.000	0.000
48	A	60	PRO	0	0.046	0.023	24.158	0.013	0.013	0.000	0.000	0.000	0.000
49	A	61	ALA	0	-0.036	-0.012	25.437	0.013	0.013	0.000	0.000	0.000	0.000
50	A	62	LEU	0	0.032	-0.004	27.373	0.011	0.011	0.000	0.000	0.000	0.000
51	A	63	TYR	0	-0.014	0.002	29.889	0.009	0.009	0.000	0.000	0.000	0.000
52	A	64	GLN	0	-0.013	-0.010	29.824	0.006	0.006	0.000	0.000	0.000	0.000
53	A	65	ALA	0	-0.094	-0.042	31.822	0.007	0.007	0.000	0.000	0.000	0.000
54	A	66	GLY	0	-0.023	-0.016	33.563	0.004	0.004	0.000	0.000	0.000	0.000
55	A	67	CYS	0	-0.031	0.006	32.997	0.001	0.001	0.000	0.000	0.000	0.000
56	A	68	ARG	1	0.874	0.937	34.573	0.062	0.062	0.000	0.000	0.000	0.000
57	A	69	THR	0	-0.004	-0.028	36.367	-0.001	-0.001	0.000	0.000	0.000	0.000
58	A	70	PHE	0	0.004	-0.005	30.035	-0.004	-0.004	0.000	0.000	0.000	0.000
59	A	71	PHE	0	0.015	0.007	32.780	0.003	0.003	0.000	0.000	0.000	0.000
60	A	72	VAL	0	-0.021	-0.010	28.314	-0.009	-0.009	0.000	0.000	0.000	0.000
61	A	73	ALA	0	0.026	0.017	29.429	0.008	0.008	0.000	0.000	0.000	0.000
62	A	74	GLN	0	-0.011	-0.019	27.433	0.012	0.012	0.000	0.000	0.000	0.000
63	A	75	ILE	0	0.076	0.027	29.751	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	76	GLU	-1	-0.891	-0.946	24.411	-0.167	-0.167	0.000	0.000	0.000	0.000
65	A	77	GLU	-1	-0.817	-0.924	25.035	-0.188	-0.188	0.000	0.000	0.000	0.000
66	A	78	ALA	0	0.006	0.004	26.652	0.001	0.001	0.000	0.000	0.000	0.000
67	A	79	LEU	0	0.011	-0.010	27.575	0.006	0.006	0.000	0.000	0.000	0.000
68	A	80	GLN	0	0.004	0.000	22.217	-0.001	-0.001	0.000	0.000	0.000	0.000
69	A	81	LEU	0	-0.008	-0.016	25.160	0.002	0.002	0.000	0.000	0.000	0.000
70	A	82	LYS	1	0.871	0.934	27.399	0.095	0.095	0.000	0.000	0.000	0.000
71	A	83	ALA	0	-0.014	0.013	25.172	0.007	0.007	0.000	0.000	0.000	0.000
72	A	84	VAL	0	-0.079	-0.039	22.732	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	85	LEU	0	-0.046	-0.021	26.110	0.004	0.004	0.000	0.000	0.000	0.000
74	A	86	PRO	0	0.003	0.008	29.651	0.002	0.002	0.000	0.000	0.000	0.000
75	A	87	GLU	-1	-0.855	-0.933	32.963	-0.077	-0.077	0.000	0.000	0.000	0.000
76	A	88	ASN	0	-0.065	0.002	36.064	-0.003	-0.003	0.000	0.000	0.000	0.000
77	A	89	VAL	0	-0.009	-0.016	33.015	0.000	0.000	0.000	0.000	0.000	0.000
78	A	90	MET	0	-0.016	0.008	36.361	0.001	0.001	0.000	0.000	0.000	0.000
79	A	91	ILE	0	0.018	0.005	31.070	-0.004	-0.004	0.000	0.000	0.000	0.000
80	A	92	ALA	0	0.009	-0.001	34.465	0.003	0.003	0.000	0.000	0.000	0.000
81	A	93	LEU	0	-0.026	-0.017	32.526	-0.007	-0.007	0.000	0.000	0.000	0.000
82	A	94	LEU	0	0.010	-0.008	32.893	0.004	0.004	0.000	0.000	0.000	0.000
83	A	95	ASN	0	-0.008	-0.007	32.499	0.007	0.007	0.000	0.000	0.000	0.000
84	A	96	GLY	0	-0.033	0.011	35.803	0.002	0.002	0.000	0.000	0.000	0.000
85	A	97	PHE	0	-0.044	-0.028	36.264	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	98	PRO	0	0.017	0.014	34.535	0.002	0.002	0.000	0.000	0.000	0.000
87	A	99	HIS	0	0.073	-0.009	37.419	0.004	0.004	0.000	0.000	0.000	0.000
88	A	100	LYS	1	0.827	0.928	39.595	0.070	0.070	0.000	0.000	0.000	0.000
89	A	101	ALA	0	0.029	0.025	36.700	-0.001	-0.001	0.000	0.000	0.000	0.000
90	A	102	GLU	-1	-0.841	-0.914	38.515	-0.075	-0.075	0.000	0.000	0.000	0.000
91	A	103	GLU	-1	-0.898	-0.961	40.783	-0.063	-0.063	0.000	0.000	0.000	0.000
92	A	104	PHE	0	0.002	0.006	31.856	0.001	0.001	0.000	0.000	0.000	0.000
93	A	105	VAL	0	0.004	-0.005	35.838	-0.002	-0.002	0.000	0.000	0.000	0.000
94	A	106	ALA	0	0.009	-0.001	37.572	0.000	0.000	0.000	0.000	0.000	0.000
95	A	107	GLN	0	-0.077	-0.048	39.039	0.005	0.005	0.000	0.000	0.000	0.000
96	A	108	SER	0	0.013	0.023	34.657	0.000	0.000	0.000	0.000	0.000	0.000
97	A	109	GLY	0	-0.014	-0.007	35.918	-0.002	-0.002	0.000	0.000	0.000	0.000
98	A	110	ILE	0	-0.031	-0.001	32.475	-0.002	-0.002	0.000	0.000	0.000	0.000
99	A	111	ILE	0	-0.006	0.008	36.457	0.004	0.004	0.000	0.000	0.000	0.000
100	A	112	PRO	0	-0.035	-0.004	37.902	-0.005	-0.005	0.000	0.000	0.000	0.000
101	A	113	LEU	0	-0.009	-0.008	37.901	0.004	0.004	0.000	0.000	0.000	0.000
102	A	114	LEU	0	-0.064	-0.033	40.527	-0.002	-0.002	0.000	0.000	0.000	0.000
103	A	115	ASN	0	0.055	0.014	39.193	0.005	0.005	0.000	0.000	0.000	0.000
104	A	116	SER	0	0.053	0.031	43.494	0.001	0.001	0.000	0.000	0.000	0.000
105	A	117	TRP	0	0.014	0.002	46.311	0.000	0.000	0.000	0.000	0.000	0.000
106	A	118	SER	0	0.018	0.012	46.199	0.002	0.002	0.000	0.000	0.000	0.000
107	A	119	THR	0	-0.020	-0.007	42.344	0.000	0.000	0.000	0.000	0.000	0.000
108	A	120	ILE	0	0.049	0.019	45.385	0.001	0.001	0.000	0.000	0.000	0.000
109	A	121	GLU	-1	-0.872	-0.927	48.120	-0.051	-0.051	0.000	0.000	0.000	0.000
110	A	122	ASP	-1	-0.881	-0.956	45.564	-0.064	-0.064	0.000	0.000	0.000	0.000
111	A	123	TRP	0	-0.025	-0.033	41.217	-0.001	-0.001	0.000	0.000	0.000	0.000
112	A	124	GLN	0	0.006	0.002	46.682	0.001	0.001	0.000	0.000	0.000	0.000
113	A	125	THR	0	0.003	-0.001	49.588	0.003	0.003	0.000	0.000	0.000	0.000
114	A	126	LEU	0	-0.047	-0.005	43.623	0.002	0.002	0.000	0.000	0.000	0.000
115	A	127	CYS	0	-0.035	-0.015	47.926	0.001	0.001	0.000	0.000	0.000	0.000
116	A	128	GLN	0	-0.022	-0.018	49.557	0.001	0.001	0.000	0.000	0.000	0.000
117	A	129	LYS	1	0.941	0.966	48.146	0.057	0.057	0.000	0.000	0.000	0.000
118	A	130	LYS	1	0.900	0.955	45.906	0.056	0.056	0.000	0.000	0.000	0.000
119	A	131	ASN	0	-0.034	0.003	50.324	0.001	0.001	0.000	0.000	0.000	0.000
120	A	132	LYS	1	0.944	0.971	47.088	0.048	0.048	0.000	0.000	0.000	0.000
121	A	133	LYS	1	0.907	0.957	49.454	0.043	0.043	0.000	0.000	0.000	0.000
122	A	134	PHE	0	0.011	-0.006	44.068	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	135	PRO	0	0.023	0.009	42.162	0.000	0.000	0.000	0.000	0.000	0.000
124	A	136	ALA	0	0.006	0.001	42.417	-0.004	-0.004	0.000	0.000	0.000	0.000
125	A	137	ILE	0	0.011	0.010	40.000	0.003	0.003	0.000	0.000	0.000	0.000
126	A	138	ILE	0	0.020	0.026	43.668	-0.002	-0.002	0.000	0.000	0.000	0.000
127	A	139	GLN	0	-0.037	-0.022	40.105	0.000	0.000	0.000	0.000	0.000	0.000
128	A	140	VAL	0	-0.016	-0.008	44.799	0.001	0.001	0.000	0.000	0.000	0.000
129	A	141	ASP	-1	-0.819	-0.891	45.999	-0.072	-0.072	0.000	0.000	0.000	0.000
130	A	142	THR	0	-0.081	-0.067	46.792	0.003	0.003	0.000	0.000	0.000	0.000
131	A	143	ASN	0	0.017	-0.017	47.192	0.003	0.003	0.000	0.000	0.000	0.000
132	A	144	MET	0	-0.031	0.016	39.061	-0.001	-0.001	0.000	0.000	0.000	0.000
133	A	145	SER	0	-0.041	-0.011	43.293	-0.001	-0.001	0.000	0.000	0.000	0.000
134	A	146	ARG	1	0.927	0.982	35.751	0.104	0.104	0.000	0.000	0.000	0.000
135	A	147	LEU	0	-0.028	-0.025	37.031	-0.001	-0.001	0.000	0.000	0.000	0.000
136	A	148	GLY	0	0.003	0.006	41.666	0.001	0.001	0.000	0.000	0.000	0.000
137	A	149	LEU	0	-0.018	-0.003	44.653	0.001	0.001	0.000	0.000	0.000	0.000
138	A	150	ASP	-1	-0.765	-0.867	48.256	-0.060	-0.060	0.000	0.000	0.000	0.000
139	A	151	LYS	1	0.989	0.974	50.177	0.049	0.049	0.000	0.000	0.000	0.000
140	A	152	LYS	1	0.943	0.956	53.843	0.053	0.053	0.000	0.000	0.000	0.000
141	A	153	GLU	-1	-0.833	-0.933	48.834	-0.063	-0.063	0.000	0.000	0.000	0.000
142	A	154	LEU	0	0.021	0.013	52.434	0.001	0.001	0.000	0.000	0.000	0.000
143	A	155	GLN	0	-0.057	-0.028	53.720	0.003	0.003	0.000	0.000	0.000	0.000
144	A	156	LYS	1	0.873	0.943	54.032	0.053	0.053	0.000	0.000	0.000	0.000
145	A	157	LEU	0	0.019	0.013	51.215	0.001	0.001	0.000	0.000	0.000	0.000
146	A	158	ILE	0	-0.018	-0.010	55.032	0.001	0.001	0.000	0.000	0.000	0.000
147	A	159	LYS	1	0.918	0.957	58.089	0.043	0.043	0.000	0.000	0.000	0.000
148	A	160	ASN	0	0.013	0.036	56.895	0.003	0.003	0.000	0.000	0.000	0.000
149	A	161	PRO	0	0.068	0.043	55.640	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	162	THR	0	-0.026	-0.038	55.863	0.000	0.000	0.000	0.000	0.000	0.000
151	A	163	ILE	0	0.026	0.013	48.681	0.000	0.000	0.000	0.000	0.000	0.000
152	A	164	PHE	0	0.023	-0.013	51.160	-0.001	-0.001	0.000	0.000	0.000	0.000
153	A	165	GLU	-1	-0.944	-0.961	53.197	-0.039	-0.039	0.000	0.000	0.000	0.000
154	A	166	LYS	1	0.871	0.940	52.882	0.041	0.041	0.000	0.000	0.000	0.000
155	A	167	ALA	0	0.041	0.030	48.028	-0.001	-0.001	0.000	0.000	0.000	0.000
156	A	168	GLU	-1	-0.873	-0.941	46.674	-0.052	-0.052	0.000	0.000	0.000	0.000
157	A	169	ILE	0	-0.003	0.008	46.521	-0.003	-0.003	0.000	0.000	0.000	0.000
158	A	170	LYS	1	0.840	0.913	43.143	0.058	0.058	0.000	0.000	0.000	0.000
159	A	171	TYR	0	0.032	0.001	42.073	0.000	0.000	0.000	0.000	0.000	0.000
160	A	172	ILE	0	0.014	0.019	46.037	-0.001	-0.001	0.000	0.000	0.000	0.000
161	A	173	LEU	0	-0.031	-0.014	40.158	0.001	0.001	0.000	0.000	0.000	0.000
162	A	174	SER	0	0.015	-0.006	44.530	0.000	0.000	0.000	0.000	0.000	0.000
163	A	175	HIS	0	0.041	0.012	37.522	0.001	0.001	0.000	0.000	0.000	0.000
164	A	176	LEU	0	-0.029	0.003	42.168	0.002	0.002	0.000	0.000	0.000	0.000
165	A	177	ALA	0	0.007	-0.011	41.186	-0.004	-0.004	0.000	0.000	0.000	0.000
166	A	178	ASN	0	-0.005	-0.002	41.538	-0.001	-0.001	0.000	0.000	0.000	0.000
167	A	179	GLY	0	0.040	0.028	41.026	0.002	0.002	0.000	0.000	0.000	0.000
168	A	180	GLU	-1	-0.895	-0.951	37.893	-0.085	-0.085	0.000	0.000	0.000	0.000
169	A	181	ASP	-1	-0.815	-0.886	39.882	-0.066	-0.066	0.000	0.000	0.000	0.000
170	A	182	ALA	0	-0.008	-0.021	43.177	0.003	0.003	0.000	0.000	0.000	0.000
171	A	183	SER	0	-0.099	-0.052	45.594	0.004	0.004	0.000	0.000	0.000	0.000
172	A	184	HIS	0	0.065	0.040	45.573	0.004	0.004	0.000	0.000	0.000	0.000
173	A	185	SER	0	0.008	-0.017	48.170	0.001	0.001	0.000	0.000	0.000	0.000
174	A	186	SER	0	-0.066	-0.049	48.081	0.003	0.003	0.000	0.000	0.000	0.000
175	A	187	ASN	0	0.059	0.046	44.905	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	188	ASN	0	0.087	0.030	48.433	-0.001	-0.001	0.000	0.000	0.000	0.000
177	A	189	LYS	1	0.901	0.962	51.922	0.051	0.051	0.000	0.000	0.000	0.000
178	A	190	GLN	0	0.007	-0.003	45.419	0.000	0.000	0.000	0.000	0.000	0.000
179	A	191	LEU	0	0.026	0.036	49.606	0.001	0.001	0.000	0.000	0.000	0.000
180	A	192	ALA	0	-0.045	-0.031	51.113	0.001	0.001	0.000	0.000	0.000	0.000
181	A	193	ALA	0	-0.047	-0.037	52.453	0.001	0.001	0.000	0.000	0.000	0.000
182	A	194	PHE	0	0.050	0.022	47.501	0.001	0.001	0.000	0.000	0.000	0.000
183	A	195	LYS	1	0.990	0.988	51.952	0.046	0.046	0.000	0.000	0.000	0.000
184	A	196	ARG	1	0.914	0.959	54.586	0.047	0.047	0.000	0.000	0.000	0.000
185	A	197	VAL	0	-0.023	0.003	51.926	0.001	0.001	0.000	0.000	0.000	0.000
186	A	198	LEU	0	0.005	-0.001	50.541	0.001	0.001	0.000	0.000	0.000	0.000
187	A	199	ALA	0	-0.014	0.003	54.537	0.001	0.001	0.000	0.000	0.000	0.000
188	A	200	GLN	0	-0.093	-0.050	57.457	0.002	0.002	0.000	0.000	0.000	0.000
189	A	201	LEU	0	-0.035	-0.010	52.441	0.000	0.000	0.000	0.000	0.000	0.000
190	A	202	PRO	0	0.004	0.006	55.272	0.001	0.001	0.000	0.000	0.000	0.000
191	A	203	THR	0	-0.007	0.001	54.683	-0.002	-0.002	0.000	0.000	0.000	0.000
192	A	204	CYS	0	-0.031	-0.005	49.947	-0.001	-0.001	0.000	0.000	0.000	0.000
193	A	205	LYS	1	0.989	1.005	47.101	0.050	0.050	0.000	0.000	0.000	0.000
194	A	206	VAL	0	-0.006	-0.021	47.490	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	207	SER	0	-0.022	-0.007	42.058	-0.002	-0.002	0.000	0.000	0.000	0.000
196	A	208	PHE	0	-0.019	-0.032	44.120	-0.001	-0.001	0.000	0.000	0.000	0.000
197	A	209	ALA	0	0.025	0.030	42.125	-0.003	-0.003	0.000	0.000	0.000	0.000
198	A	210	ASN	0	0.051	0.037	36.864	0.004	0.004	0.000	0.000	0.000	0.000
199	A	211	SER	0	-0.034	-0.054	34.420	0.004	0.004	0.000	0.000	0.000	0.000
200	A	212	GLY	0	0.017	0.009	36.960	0.004	0.004	0.000	0.000	0.000	0.000
201	A	213	GLY	0	0.053	0.005	39.458	0.005	0.005	0.000	0.000	0.000	0.000
202	A	214	ILE	0	-0.031	-0.006	38.013	0.004	0.004	0.000	0.000	0.000	0.000
203	A	215	PHE	0	-0.048	-0.029	37.861	0.004	0.004	0.000	0.000	0.000	0.000
204	A	216	LEU	0	-0.039	-0.001	42.945	0.002	0.002	0.000	0.000	0.000	0.000
205	A	217	GLY	0	0.009	0.013	45.968	0.003	0.003	0.000	0.000	0.000	0.000
206	A	218	SER	0	0.053	0.002	47.732	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	219	ASP	-1	-0.945	-0.963	49.224	-0.044	-0.044	0.000	0.000	0.000	0.000
208	A	220	PHE	0	-0.068	-0.051	45.906	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	221	TYR	0	-0.038	-0.016	44.964	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	222	PHE	0	-0.049	-0.029	45.705	-0.002	-0.002	0.000	0.000	0.000	0.000
211	A	223	ASP	-1	-0.802	-0.874	46.642	-0.049	-0.049	0.000	0.000	0.000	0.000
212	A	224	LEU	0	-0.038	-0.029	39.621	-0.001	-0.001	0.000	0.000	0.000	0.000
213	A	225	VAL	0	-0.011	0.030	39.500	-0.001	-0.001	0.000	0.000	0.000	0.000
214	A	226	ARG	1	0.808	0.869	36.820	0.083	0.083	0.000	0.000	0.000	0.000
215	A	227	PRO	0	0.026	0.022	34.310	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	228	GLY	0	0.011	-0.004	31.217	-0.003	-0.003	0.000	0.000	0.000	0.000
217	A	229	ILE	0	-0.023	-0.041	28.349	-0.005	-0.005	0.000	0.000	0.000	0.000
218	A	230	ALA	0	0.017	0.013	30.092	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	231	LEU	0	-0.024	-0.012	29.387	0.004	0.004	0.000	0.000	0.000	0.000
220	A	232	TYR	0	-0.041	-0.046	25.437	-0.006	-0.006	0.000	0.000	0.000	0.000
221	A	233	GLY	0	0.002	-0.004	26.765	-0.010	-0.010	0.000	0.000	0.000	0.000
222	A	234	VAL	0	-0.037	0.010	28.321	0.001	0.001	0.000	0.000	0.000	0.000
223	A	235	ASP	-1	-0.781	-0.885	30.916	-0.077	-0.077	0.000	0.000	0.000	0.000
224	A	236	PRO	0	-0.019	-0.007	34.645	-0.003	-0.003	0.000	0.000	0.000	0.000
225	A	237	HIS	0	-0.055	-0.031	36.194	0.001	0.001	0.000	0.000	0.000	0.000
226	A	238	GLY	0	-0.011	0.005	36.263	0.003	0.003	0.000	0.000	0.000	0.000
227	A	239	LYS	1	0.887	0.939	37.335	0.063	0.063	0.000	0.000	0.000	0.000
228	A	240	HIS	0	0.041	0.038	35.848	-0.007	-0.007	0.000	0.000	0.000	0.000
229	A	241	PRO	0	-0.054	-0.036	37.711	0.003	0.003	0.000	0.000	0.000	0.000
230	A	242	THR	0	-0.001	-0.030	34.194	0.001	0.001	0.000	0.000	0.000	0.000
231	A	243	PRO	0	-0.027	-0.015	36.065	0.001	0.001	0.000	0.000	0.000	0.000
232	A	244	LEU	0	-0.048	-0.004	32.409	0.000	0.000	0.000	0.000	0.000	0.000
233	A	245	LYS	1	0.969	0.971	29.094	0.067	0.067	0.000	0.000	0.000	0.000
234	A	246	ALA	0	0.045	0.023	25.616	-0.008	-0.008	0.000	0.000	0.000	0.000
235	A	247	VAL	0	0.017	0.005	23.023	0.004	0.004	0.000	0.000	0.000	0.000
236	A	248	VAL	0	-0.046	-0.008	18.482	-0.013	-0.013	0.000	0.000	0.000	0.000
237	A	249	LYS	1	0.941	0.990	18.028	0.191	0.191	0.000	0.000	0.000	0.000
238	A	250	VAL	0	-0.023	-0.011	14.604	-0.038	-0.038	0.000	0.000	0.000	0.000
239	A	251	GLU	-1	-0.900	-0.950	14.181	-0.231	-0.231	0.000	0.000	0.000	0.000
240	A	252	ALA	0	0.008	0.004	11.958	-0.121	-0.121	0.000	0.000	0.000	0.000
241	A	253	GLN	0	-0.016	0.003	8.471	-0.122	-0.122	0.000	0.000	0.000	0.000
242	A	254	VAL	0	-0.011	0.000	11.775	-0.026	-0.026	0.000	0.000	0.000	0.000
243	A	255	LEU	0	-0.008	-0.009	9.562	0.011	0.011	0.000	0.000	0.000	0.000
244	A	256	GLN	0	-0.013	-0.018	12.997	0.097	0.097	0.000	0.000	0.000	0.000
245	A	257	SER	0	0.011	0.015	16.558	-0.018	-0.018	0.000	0.000	0.000	0.000
246	A	258	ARG	1	0.969	0.993	19.895	0.112	0.112	0.000	0.000	0.000	0.000
247	A	259	PHE	0	0.032	0.025	23.156	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	260	ILE	0	-0.012	-0.006	25.195	0.003	0.003	0.000	0.000	0.000	0.000
249	A	277	PRO	0	0.028	-0.007	32.978	0.000	0.000	0.000	0.000	0.000	0.000
250	A	278	SER	0	0.009	0.021	29.358	0.003	0.003	0.000	0.000	0.000	0.000
251	A	279	THR	0	-0.028	-0.016	24.043	0.008	0.008	0.000	0.000	0.000	0.000
252	A	280	LEU	0	0.012	0.025	23.385	-0.008	-0.008	0.000	0.000	0.000	0.000
253	A	281	ALA	0	-0.002	-0.003	18.892	0.005	0.005	0.000	0.000	0.000	0.000
254	A	282	THR	0	-0.035	-0.020	15.676	-0.005	-0.005	0.000	0.000	0.000	0.000
255	A	283	ILE	0	0.005	-0.006	14.781	-0.020	-0.020	0.000	0.000	0.000	0.000
256	A	284	SER	0	0.003	-0.006	9.793	-0.029	-0.029	0.000	0.000	0.000	0.000
257	A	285	ILE	0	-0.021	-0.018	11.407	-0.107	-0.107	0.000	0.000	0.000	0.000
258	A	286	GLY	0	0.033	0.027	13.633	0.067	0.067	0.000	0.000	0.000	0.000
259	A	287	TYR	0	0.012	0.003	15.990	-0.020	-0.020	0.000	0.000	0.000	0.000
260	A	288	ALA	0	-0.041	-0.015	14.286	0.017	0.017	0.000	0.000	0.000	0.000
261	A	289	ASP	-1	-0.846	-0.918	11.351	-0.829	-0.829	0.000	0.000	0.000	0.000
262	A	290	GLY	0	0.036	0.020	14.263	0.004	0.004	0.000	0.000	0.000	0.000
263	A	291	TRP	0	-0.043	-0.011	17.172	0.029	0.029	0.000	0.000	0.000	0.000
264	A	292	PRO	0	0.079	0.032	18.930	0.002	0.002	0.000	0.000	0.000	0.000
265	A	293	ARG	1	0.941	0.952	22.234	0.211	0.211	0.000	0.000	0.000	0.000
266	A	294	ILE	0	-0.003	0.016	23.567	0.011	0.011	0.000	0.000	0.000	0.000
267	A	295	LEU	0	0.017	0.014	22.480	0.013	0.013	0.000	0.000	0.000	0.000
268	A	296	SER	0	-0.022	-0.020	25.114	-0.001	-0.001	0.000	0.000	0.000	0.000
269	A	297	ASN	0	-0.061	-0.021	25.956	0.010	0.010	0.000	0.000	0.000	0.000
270	A	298	LYS	1	0.934	0.983	27.252	0.142	0.142	0.000	0.000	0.000	0.000
271	A	299	GLY	0	0.016	0.014	25.263	0.006	0.006	0.000	0.000	0.000	0.000
272	A	300	THR	0	-0.021	0.000	25.196	0.012	0.012	0.000	0.000	0.000	0.000
273	A	301	VAL	0	-0.018	0.003	19.655	-0.020	-0.020	0.000	0.000	0.000	0.000
274	A	302	TYR	0	0.021	-0.006	21.743	0.029	0.029	0.000	0.000	0.000	0.000
275	A	303	PHE	0	0.035	0.027	19.116	-0.019	-0.019	0.000	0.000	0.000	0.000
276	A	304	ASN	0	-0.013	-0.009	22.062	0.013	0.013	0.000	0.000	0.000	0.000
277	A	305	GLY	0	-0.014	-0.013	24.053	0.011	0.011	0.000	0.000	0.000	0.000
278	A	306	HIS	0	0.013	0.015	25.757	0.000	0.000	0.000	0.000	0.000	0.000
279	A	307	LYS	1	0.959	0.985	25.478	0.079	0.079	0.000	0.000	0.000	0.000
280	A	308	LEU	0	-0.032	-0.023	22.215	0.010	0.010	0.000	0.000	0.000	0.000
281	A	309	PRO	0	0.012	0.014	24.667	-0.017	-0.017	0.000	0.000	0.000	0.000
282	A	310	ILE	0	0.010	0.007	21.819	-0.005	-0.005	0.000	0.000	0.000	0.000
283	A	311	VAL	0	0.008	0.006	24.454	0.015	0.015	0.000	0.000	0.000	0.000
284	A	312	GLY	0	-0.023	-0.014	24.962	-0.010	-0.010	0.000	0.000	0.000	0.000
285	A	313	HIS	0	0.013	-0.011	24.217	-0.016	-0.016	0.000	0.000	0.000	0.000
286	A	314	ILE	0	0.027	0.030	19.518	-0.010	-0.010	0.000	0.000	0.000	0.000
287	A	315	SER	0	-0.023	-0.013	18.214	0.022	0.022	0.000	0.000	0.000	0.000
288	A	316	MET	0	0.008	-0.003	15.464	-0.019	-0.019	0.000	0.000	0.000	0.000
289	A	317	ASP	-1	-0.828	-0.918	12.174	-0.574	-0.574	0.000	0.000	0.000	0.000
290	A	318	SER	0	-0.038	-0.005	13.143	-0.041	-0.041	0.000	0.000	0.000	0.000
291	A	319	ILE	0	0.024	0.015	15.680	0.041	0.041	0.000	0.000	0.000	0.000
292	A	320	ILE	0	0.033	0.015	18.405	-0.012	-0.012	0.000	0.000	0.000	0.000
293	A	321	VAL	0	-0.001	0.010	20.172	0.008	0.008	0.000	0.000	0.000	0.000
294	A	322	ASP	-1	-0.779	-0.865	22.648	-0.086	-0.086	0.000	0.000	0.000	0.000
295	A	323	ALA	0	-0.027	-0.040	23.436	-0.001	-0.001	0.000	0.000	0.000	0.000
296	A	324	THR	0	-0.040	-0.071	25.541	0.014	0.014	0.000	0.000	0.000	0.000
297	A	325	ASP	-1	-0.932	-0.966	29.115	-0.058	-0.058	0.000	0.000	0.000	0.000
298	A	326	LEU	0	-0.061	-0.014	24.935	0.003	0.003	0.000	0.000	0.000	0.000
299	A	327	ASP	-1	-0.855	-0.911	28.884	-0.017	-0.017	0.000	0.000	0.000	0.000
300	A	328	LYS	1	0.804	0.913	20.330	0.029	0.029	0.000	0.000	0.000	0.000
301	A	329	LYS	1	0.905	0.938	23.881	0.028	0.028	0.000	0.000	0.000	0.000
302	A	330	PRO	0	-0.038	-0.001	18.825	0.017	0.017	0.000	0.000	0.000	0.000
303	A	331	GLN	0	0.012	-0.020	17.778	-0.005	-0.005	0.000	0.000	0.000	0.000
304	A	332	ARG	1	0.911	0.938	10.149	0.099	0.099	0.000	0.000	0.000	0.000
305	A	333	GLY	0	-0.030	-0.013	11.561	0.062	0.062	0.000	0.000	0.000	0.000
306	A	334	ASP	-1	-0.807	-0.887	12.543	-0.054	-0.054	0.000	0.000	0.000	0.000
307	A	335	TRP	0	-0.014	-0.012	8.683	-0.134	-0.134	0.000	0.000	0.000	0.000
308	A	336	VAL	0	-0.017	-0.010	15.057	0.059	0.059	0.000	0.000	0.000	0.000
309	A	337	GLU	-1	-0.775	-0.880	16.820	-0.204	-0.204	0.000	0.000	0.000	0.000
310	A	338	LEU	0	-0.033	-0.021	15.350	0.014	0.014	0.000	0.000	0.000	0.000
311	A	339	ILE	0	0.028	0.016	19.274	0.023	0.023	0.000	0.000	0.000	0.000
312	A	340	GLY	0	0.036	-0.006	20.236	-0.018	-0.018	0.000	0.000	0.000	0.000
313	A	341	PRO	0	-0.048	-0.013	22.787	0.007	0.007	0.000	0.000	0.000	0.000
314	A	342	HIS	1	0.810	0.877	24.427	0.122	0.122	0.000	0.000	0.000	0.000
315	A	343	GLN	0	-0.031	-0.015	22.820	0.022	0.022	0.000	0.000	0.000	0.000
316	A	344	PRO	0	0.071	0.040	24.400	-0.020	-0.020	0.000	0.000	0.000	0.000
317	A	345	LEU	0	0.070	0.022	22.907	-0.006	-0.006	0.000	0.000	0.000	0.000
318	A	346	GLU	-1	-0.806	-0.899	25.969	-0.134	-0.134	0.000	0.000	0.000	0.000
319	A	347	LYS	1	0.855	0.931	27.881	0.128	0.128	0.000	0.000	0.000	0.000
320	A	348	VAL	0	0.043	0.017	22.945	0.001	0.001	0.000	0.000	0.000	0.000
321	A	349	SER	0	-0.036	-0.023	26.239	-0.005	-0.005	0.000	0.000	0.000	0.000
322	A	350	THR	0	-0.002	-0.004	28.389	0.005	0.005	0.000	0.000	0.000	0.000
323	A	351	ASP	-1	-0.912	-0.940	27.648	-0.139	-0.139	0.000	0.000	0.000	0.000
324	A	352	THR	0	-0.053	-0.055	25.658	-0.005	-0.005	0.000	0.000	0.000	0.000
325	A	353	ASN	0	-0.077	-0.026	28.260	0.004	0.004	0.000	0.000	0.000	0.000
326	A	354	THR	0	0.005	-0.006	27.172	0.004	0.004	0.000	0.000	0.000	0.000
327	A	355	ILE	0	0.013	0.006	29.733	0.007	0.007	0.000	0.000	0.000	0.000
328	A	356	PRO	0	0.058	0.006	27.092	-0.013	-0.013	0.000	0.000	0.000	0.000
329	A	357	HIS	0	0.036	0.008	25.955	-0.022	-0.022	0.000	0.000	0.000	0.000
330	A	358	GLU	-1	-0.872	-0.917	25.302	-0.201	-0.201	0.000	0.000	0.000	0.000
331	A	359	ILE	0	-0.018	-0.002	22.010	-0.022	-0.022	0.000	0.000	0.000	0.000
332	A	360	LEU	0	-0.015	-0.012	21.369	-0.029	-0.029	0.000	0.000	0.000	0.000
333	A	361	THR	0	-0.040	-0.029	20.631	-0.028	-0.028	0.000	0.000	0.000	0.000
334	A	362	SER	0	-0.008	0.003	20.436	-0.016	-0.016	0.000	0.000	0.000	0.000
335	A	363	LEU	0	-0.046	0.005	16.225	-0.042	-0.042	0.000	0.000	0.000	0.000
336	A	364	GLY	0	0.052	0.029	14.320	0.006	0.006	0.000	0.000	0.000	0.000
337	A	365	LYS	1	0.843	0.885	12.103	0.421	0.421	0.000	0.000	0.000	0.000
338	A	366	ARG	1	0.794	0.873	7.772	0.732	0.732	0.000	0.000	0.000	0.000
339	A	367	TYR	0	-0.010	0.016	7.321	-0.247	-0.247	0.000	0.000	0.000	0.000
340	A	368	LYS	1	0.971	0.994	6.749	0.573	0.573	0.000	0.000	0.000	0.000
341	A	369	ARG	1	0.864	0.922	8.473	0.632	0.632	0.000	0.000	0.000	0.000
342	A	370	ILE	0	-0.031	-0.013	11.996	0.027	0.027	0.000	0.000	0.000	0.000
343	A	371	TYR	0	-0.007	0.003	14.300	-0.011	-0.011	0.000	0.000	0.000	0.000
344	A	372	ILE	0	0.023	0.012	17.827	0.025	0.025	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:13:PHE)