FMO DATABASE

FMODB ID: VQK11

Calculation Name: 3BWO-D-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: 3BWO

Chain ID: D

ChEMBL ID:

UniProt ID: Q9S7N2

Base Structure: X-ray

Registration Date: 2023-09-22

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	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	360
LigandCharge	LLP=-1,CYM=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 23Q2 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-6232602.927976
FMO2-HF: Nuclear repulsion	6085012.949628
FMO2-HF: Total energy	-147589.978348
FMO2-MP2: Total energy	-148013.155961

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(D:17:ASN)

Summations of interaction energy for fragment #1(D:17:ASN)

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.
1.39	3.723	-0.009	-1.238	-1.085	0.002

Interaction energy analysis for fragmet #1(D:17:ASN)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.009 / q_NPA : -0.008

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	D	19	PRO	0	0.000	0.021	3.797	0.725	3.058	-0.009	-1.238	-1.085	0.002
4	D	20	MET	0	0.052	0.006	6.229	0.072	0.072	0.000	0.000	0.000	0.000
5	D	21	SER	0	0.039	0.017	9.540	-0.016	-0.016	0.000	0.000	0.000	0.000
6	D	22	ASP	-1	-0.856	-0.927	10.087	-0.551	-0.551	0.000	0.000	0.000	0.000
7	D	23	PHE	0	0.009	0.023	8.845	-0.097	-0.097	0.000	0.000	0.000	0.000
8	D	24	VAL	0	0.028	0.011	13.214	0.180	0.180	0.000	0.000	0.000	0.000
9	D	25	VAL	0	0.040	0.025	16.970	-0.036	-0.036	0.000	0.000	0.000	0.000
10	D	26	ASN	0	-0.008	-0.017	19.139	0.102	0.102	0.000	0.000	0.000	0.000
11	D	27	LEU	0	0.031	0.022	22.072	-0.008	-0.008	0.000	0.000	0.000	0.000
12	D	28	ASP	-1	-0.778	-0.846	25.268	-0.228	-0.228	0.000	0.000	0.000	0.000
13	D	29	HIS	0	0.005	0.012	23.805	0.051	0.051	0.000	0.000	0.000	0.000
14	D	30	GLY	0	0.056	0.001	29.016	0.014	0.014	0.000	0.000	0.000	0.000
15	D	31	ASP	-1	-0.877	-0.921	24.986	-0.365	-0.365	0.000	0.000	0.000	0.000
16	D	32	PRO	0	-0.037	-0.002	27.572	0.002	0.002	0.000	0.000	0.000	0.000
17	D	33	THR	0	-0.045	-0.064	24.632	0.013	0.013	0.000	0.000	0.000	0.000
18	D	34	ALA	0	-0.012	0.005	25.868	-0.008	-0.008	0.000	0.000	0.000	0.000
19	D	35	TYR	0	0.012	-0.017	26.948	0.014	0.014	0.000	0.000	0.000	0.000
20	D	36	GLU	-1	-0.832	-0.889	22.979	-0.412	-0.412	0.000	0.000	0.000	0.000
21	D	37	GLU	-1	-0.807	-0.901	24.013	-0.221	-0.221	0.000	0.000	0.000	0.000
22	D	38	TYR	0	-0.025	-0.023	26.598	0.008	0.008	0.000	0.000	0.000	0.000
23	D	39	TRP	0	0.015	-0.032	30.271	0.009	0.009	0.000	0.000	0.000	0.000
24	D	40	ARG	1	0.743	0.858	22.963	0.314	0.314	0.000	0.000	0.000	0.000
25	D	41	LYS	1	0.897	0.942	28.003	0.119	0.119	0.000	0.000	0.000	0.000
26	D	42	MET	0	-0.053	-0.008	30.302	0.014	0.014	0.000	0.000	0.000	0.000
27	D	43	GLY	0	0.027	0.027	32.106	0.009	0.009	0.000	0.000	0.000	0.000
28	D	44	ASP	-1	-0.885	-0.954	33.197	-0.163	-0.163	0.000	0.000	0.000	0.000
29	D	45	ARG	1	0.788	0.896	35.813	0.105	0.105	0.000	0.000	0.000	0.000
30	D	46	CYS	0	-0.020	-0.009	34.756	0.005	0.005	0.000	0.000	0.000	0.000
31	D	47	THR	0	-0.014	0.001	35.296	-0.012	-0.012	0.000	0.000	0.000	0.000
32	D	48	VAL	0	-0.018	-0.009	36.504	0.012	0.012	0.000	0.000	0.000	0.000
33	D	49	THR	0	-0.046	-0.033	37.284	-0.008	-0.008	0.000	0.000	0.000	0.000
34	D	50	ILE	0	0.026	0.025	39.642	0.008	0.008	0.000	0.000	0.000	0.000
35	D	51	ARG	1	0.931	0.965	40.851	0.123	0.123	0.000	0.000	0.000	0.000
36	D	52	GLY	0	0.016	-0.001	43.155	-0.001	-0.001	0.000	0.000	0.000	0.000
37	D	53	CYS	0	-0.078	-0.044	43.869	0.002	0.002	0.000	0.000	0.000	0.000
38	D	54	ASP	-1	-0.790	-0.887	45.140	-0.130	-0.130	0.000	0.000	0.000	0.000
39	D	55	LEU	0	-0.020	-0.026	43.325	-0.005	-0.005	0.000	0.000	0.000	0.000
40	D	56	MET	0	-0.009	0.002	46.420	0.000	0.000	0.000	0.000	0.000	0.000
41	D	57	SER	0	-0.045	-0.004	47.759	0.000	0.000	0.000	0.000	0.000	0.000
42	D	58	TYR	0	0.049	0.011	47.668	-0.002	-0.002	0.000	0.000	0.000	0.000
43	D	59	PHE	0	-0.053	-0.026	50.166	-0.001	-0.001	0.000	0.000	0.000	0.000
44	D	60	SER	0	-0.015	-0.027	49.213	-0.001	-0.001	0.000	0.000	0.000	0.000
45	D	61	ASP	-1	-0.785	-0.894	51.986	-0.085	-0.085	0.000	0.000	0.000	0.000
46	D	62	MET	0	-0.071	-0.026	55.558	-0.002	-0.002	0.000	0.000	0.000	0.000
47	D	63	THR	0	-0.072	-0.048	58.359	0.003	0.003	0.000	0.000	0.000	0.000
48	D	64	ASN	0	-0.022	-0.009	54.095	0.003	0.003	0.000	0.000	0.000	0.000
49	D	65	LEU	0	-0.015	-0.003	56.831	-0.001	-0.001	0.000	0.000	0.000	0.000
50	D	66	CYS	0	-0.007	0.001	51.029	-0.004	-0.004	0.000	0.000	0.000	0.000
51	D	67	TRP	0	0.042	0.023	51.717	-0.005	-0.005	0.000	0.000	0.000	0.000
52	D	68	PHE	0	-0.009	0.000	48.219	-0.002	-0.002	0.000	0.000	0.000	0.000
53	D	69	LEU	0	-0.036	-0.014	47.920	-0.008	-0.008	0.000	0.000	0.000	0.000
54	D	70	GLU	-1	-0.756	-0.874	46.675	-0.124	-0.124	0.000	0.000	0.000	0.000
55	D	71	PRO	0	0.040	0.017	48.940	-0.001	-0.001	0.000	0.000	0.000	0.000
56	D	72	GLU	-1	-0.859	-0.935	47.205	-0.115	-0.115	0.000	0.000	0.000	0.000
57	D	73	LEU	0	-0.074	-0.039	43.746	-0.001	-0.001	0.000	0.000	0.000	0.000
58	D	74	GLU	-1	-0.819	-0.896	46.873	-0.091	-0.091	0.000	0.000	0.000	0.000
59	D	75	ASP	-1	-0.812	-0.902	50.089	-0.083	-0.083	0.000	0.000	0.000	0.000
60	D	76	ALA	0	-0.054	-0.019	45.505	0.003	0.003	0.000	0.000	0.000	0.000
61	D	77	ILE	0	-0.035	-0.018	45.916	0.001	0.001	0.000	0.000	0.000	0.000
62	D	78	LYS	1	0.806	0.884	47.913	0.088	0.088	0.000	0.000	0.000	0.000
63	D	79	ASP	-1	-0.818	-0.896	49.426	-0.077	-0.077	0.000	0.000	0.000	0.000
64	D	80	LEU	0	-0.048	-0.026	42.716	0.003	0.003	0.000	0.000	0.000	0.000
65	D	81	HIS	0	-0.016	-0.016	46.895	-0.001	-0.001	0.000	0.000	0.000	0.000
66	D	82	GLY	0	-0.023	0.003	49.569	0.004	0.004	0.000	0.000	0.000	0.000
67	D	83	VAL	0	-0.056	-0.035	47.461	0.004	0.004	0.000	0.000	0.000	0.000
68	D	84	VAL	0	-0.039	-0.027	44.926	0.003	0.003	0.000	0.000	0.000	0.000
69	D	85	GLY	0	0.024	0.023	48.141	0.003	0.003	0.000	0.000	0.000	0.000
70	D	86	ASN	0	-0.019	-0.020	45.748	0.004	0.004	0.000	0.000	0.000	0.000
71	D	87	ALA	0	0.010	-0.005	49.661	0.000	0.000	0.000	0.000	0.000	0.000
72	D	88	ALA	0	-0.036	-0.008	51.769	0.001	0.001	0.000	0.000	0.000	0.000
73	D	89	THR	0	-0.025	-0.043	51.920	-0.003	-0.003	0.000	0.000	0.000	0.000
74	D	90	GLU	-1	-0.748	-0.825	54.997	-0.065	-0.065	0.000	0.000	0.000	0.000
75	D	91	ASP	-1	-0.914	-0.953	58.754	-0.060	-0.060	0.000	0.000	0.000	0.000
76	D	92	ARG	1	0.716	0.849	54.676	0.071	0.071	0.000	0.000	0.000	0.000
77	D	93	TYR	0	0.020	0.014	56.184	0.000	0.000	0.000	0.000	0.000	0.000
78	D	94	ILE	0	0.016	0.005	50.239	-0.001	-0.001	0.000	0.000	0.000	0.000
79	D	95	VAL	0	-0.011	-0.008	49.518	0.000	0.000	0.000	0.000	0.000	0.000
80	D	96	VAL	0	0.011	0.010	44.787	-0.003	-0.003	0.000	0.000	0.000	0.000
81	D	97	GLY	0	0.092	0.007	44.746	0.003	0.003	0.000	0.000	0.000	0.000
82	D	98	THR	0	-0.031	-0.016	39.333	-0.007	-0.007	0.000	0.000	0.000	0.000
83	D	99	GLY	0	0.000	0.001	39.340	-0.010	-0.010	0.000	0.000	0.000	0.000
84	D	100	SER	0	0.023	-0.013	40.042	0.011	0.011	0.000	0.000	0.000	0.000
85	D	101	THR	0	-0.081	-0.064	38.109	0.005	0.005	0.000	0.000	0.000	0.000
86	D	102	GLN	0	0.003	0.001	41.070	0.006	0.006	0.000	0.000	0.000	0.000
87	D	103	LEU	0	-0.008	0.002	43.469	0.007	0.007	0.000	0.000	0.000	0.000
88	D	104	CYS	0	-0.048	-0.017	44.082	0.010	0.010	0.000	0.000	0.000	0.000
89	D	105	GLN	0	0.024	0.014	41.722	0.007	0.007	0.000	0.000	0.000	0.000
90	D	106	ALA	0	0.023	0.019	46.798	0.006	0.006	0.000	0.000	0.000	0.000
91	D	107	ALA	0	0.023	0.000	49.177	0.006	0.006	0.000	0.000	0.000	0.000
92	D	108	VAL	0	0.002	-0.001	48.798	0.006	0.006	0.000	0.000	0.000	0.000
93	D	109	HIS	0	-0.005	0.011	50.889	0.005	0.005	0.000	0.000	0.000	0.000
94	D	110	ALA	0	0.007	0.001	52.640	0.005	0.005	0.000	0.000	0.000	0.000
95	D	111	LEU	0	-0.008	-0.012	53.780	0.005	0.005	0.000	0.000	0.000	0.000
96	D	112	SER	0	-0.022	-0.028	54.417	0.004	0.004	0.000	0.000	0.000	0.000
97	D	113	SER	0	-0.069	-0.041	56.763	0.002	0.002	0.000	0.000	0.000	0.000
98	D	114	LEU	0	-0.035	-0.006	58.618	0.002	0.002	0.000	0.000	0.000	0.000
99	D	115	ALA	0	-0.021	0.011	59.760	0.004	0.004	0.000	0.000	0.000	0.000
100	D	116	ARG	1	0.919	0.950	61.701	0.060	0.060	0.000	0.000	0.000	0.000
101	D	117	SER	0	-0.006	-0.009	62.850	0.003	0.003	0.000	0.000	0.000	0.000
102	D	118	GLN	0	0.003	0.015	58.217	-0.004	-0.004	0.000	0.000	0.000	0.000
103	D	119	PRO	0	-0.009	0.003	55.703	0.002	0.002	0.000	0.000	0.000	0.000
104	D	120	VAL	0	-0.022	-0.010	55.800	0.003	0.003	0.000	0.000	0.000	0.000
105	D	121	SER	0	-0.012	0.004	54.734	-0.004	-0.004	0.000	0.000	0.000	0.000
106	D	122	VAL	0	-0.009	-0.011	49.513	0.001	0.001	0.000	0.000	0.000	0.000
107	D	123	VAL	0	0.011	0.014	49.871	-0.001	-0.001	0.000	0.000	0.000	0.000
108	D	124	ALA	0	0.047	0.015	46.248	-0.002	-0.002	0.000	0.000	0.000	0.000
109	D	125	ALA	0	0.050	0.047	47.983	0.001	0.001	0.000	0.000	0.000	0.000
110	D	126	ALA	0	-0.028	0.013	44.970	-0.006	-0.006	0.000	0.000	0.000	0.000
111	D	127	PRO	0	-0.061	-0.025	40.599	0.005	0.005	0.000	0.000	0.000	0.000
112	D	128	PHE	0	0.045	0.004	41.916	0.001	0.001	0.000	0.000	0.000	0.000
113	D	129	TYR	0	0.037	0.004	36.199	-0.011	-0.011	0.000	0.000	0.000	0.000
114	D	130	SER	0	0.001	-0.009	36.825	-0.003	-0.003	0.000	0.000	0.000	0.000
115	D	131	THR	0	-0.010	-0.009	36.857	0.001	0.001	0.000	0.000	0.000	0.000
116	D	132	TYR	0	0.051	0.018	39.081	0.001	0.001	0.000	0.000	0.000	0.000
117	D	133	VAL	0	0.005	0.035	41.599	0.003	0.003	0.000	0.000	0.000	0.000
118	D	134	GLU	-1	-0.822	-0.872	37.463	-0.185	-0.185	0.000	0.000	0.000	0.000
119	D	135	GLU	-1	-0.801	-0.891	40.720	-0.159	-0.159	0.000	0.000	0.000	0.000
120	D	136	THR	0	-0.055	-0.054	42.942	0.005	0.005	0.000	0.000	0.000	0.000
121	D	137	THR	0	-0.046	-0.033	44.289	0.009	0.009	0.000	0.000	0.000	0.000
122	D	138	TYR	0	-0.089	-0.059	41.598	0.000	0.000	0.000	0.000	0.000	0.000
123	D	139	VAL	0	0.000	0.006	43.642	-0.001	-0.001	0.000	0.000	0.000	0.000
124	D	140	ARG	1	0.872	0.934	46.477	0.130	0.130	0.000	0.000	0.000	0.000
125	D	141	SER	0	0.039	0.031	48.903	0.006	0.006	0.000	0.000	0.000	0.000
126	D	142	GLY	0	0.042	0.023	51.567	0.002	0.002	0.000	0.000	0.000	0.000
127	D	143	MET	0	-0.042	-0.022	54.113	0.003	0.003	0.000	0.000	0.000	0.000
128	D	144	TYR	0	0.019	0.004	48.165	0.004	0.004	0.000	0.000	0.000	0.000
129	D	145	LYS	1	0.828	0.896	51.370	0.088	0.088	0.000	0.000	0.000	0.000
130	D	146	TRP	0	0.055	0.039	45.633	0.003	0.003	0.000	0.000	0.000	0.000
131	D	147	GLU	-1	-0.819	-0.911	49.709	-0.082	-0.082	0.000	0.000	0.000	0.000
132	D	148	GLY	0	-0.019	0.005	47.661	0.002	0.002	0.000	0.000	0.000	0.000
133	D	149	ASP	-1	-0.770	-0.905	48.170	-0.073	-0.073	0.000	0.000	0.000	0.000
134	D	150	ALA	0	0.007	-0.001	49.323	0.003	0.003	0.000	0.000	0.000	0.000
135	D	151	TRP	0	-0.013	-0.019	48.401	0.005	0.005	0.000	0.000	0.000	0.000
136	D	152	GLY	0	-0.021	0.002	52.676	0.004	0.004	0.000	0.000	0.000	0.000
137	D	153	PHE	0	-0.051	-0.021	54.215	-0.001	-0.001	0.000	0.000	0.000	0.000
138	D	154	ASP	-1	-0.863	-0.934	55.925	-0.054	-0.054	0.000	0.000	0.000	0.000
139	D	155	LYS	1	0.789	0.889	55.767	0.077	0.077	0.000	0.000	0.000	0.000
140	D	156	LYS	1	0.938	0.977	59.977	0.055	0.055	0.000	0.000	0.000	0.000
141	D	157	GLY	0	0.028	0.003	61.896	-0.001	-0.001	0.000	0.000	0.000	0.000
142	D	158	PRO	0	-0.054	-0.026	60.169	0.001	0.001	0.000	0.000	0.000	0.000
143	D	159	TYR	0	0.000	-0.014	55.709	-0.001	-0.001	0.000	0.000	0.000	0.000
144	D	160	ILE	0	0.006	0.002	51.995	0.001	0.001	0.000	0.000	0.000	0.000
145	D	161	GLU	-1	-0.778	-0.884	51.417	-0.073	-0.073	0.000	0.000	0.000	0.000
146	D	162	LEU	0	-0.044	-0.026	46.360	-0.001	-0.001	0.000	0.000	0.000	0.000
147	D	163	VAL	0	0.008	0.004	48.122	0.001	0.001	0.000	0.000	0.000	0.000
148	D	164	THR	0	-0.061	-0.024	41.615	-0.002	-0.002	0.000	0.000	0.000	0.000
149	D	165	SER	0	-0.015	0.003	44.924	0.005	0.005	0.000	0.000	0.000	0.000
150	D	166	PRO	0	0.029	-0.007	41.026	-0.001	-0.001	0.000	0.000	0.000	0.000
151	D	167	ASN	0	-0.010	-0.014	41.961	-0.012	-0.012	0.000	0.000	0.000	0.000
152	D	168	ASN	0	-0.050	0.000	35.550	-0.004	-0.004	0.000	0.000	0.000	0.000
153	D	169	PRO	0	0.009	-0.006	36.429	0.000	0.000	0.000	0.000	0.000	0.000
154	D	170	ASP	-1	-0.801	-0.885	37.054	-0.082	-0.082	0.000	0.000	0.000	0.000
155	D	171	GLY	0	0.051	0.044	39.196	0.007	0.007	0.000	0.000	0.000	0.000
156	D	172	THR	0	-0.049	-0.044	39.881	0.006	0.006	0.000	0.000	0.000	0.000
157	D	173	ILE	0	-0.013	-0.005	43.582	-0.006	-0.006	0.000	0.000	0.000	0.000
158	D	174	ARG	1	0.779	0.871	44.239	0.087	0.087	0.000	0.000	0.000	0.000
159	D	175	GLU	-1	-0.764	-0.845	48.735	-0.059	-0.059	0.000	0.000	0.000	0.000
160	D	176	THR	0	-0.037	-0.023	51.617	-0.002	-0.002	0.000	0.000	0.000	0.000
161	D	177	VAL	0	-0.038	-0.025	51.117	0.004	0.004	0.000	0.000	0.000	0.000
162	D	178	VAL	0	-0.060	0.000	54.198	0.003	0.003	0.000	0.000	0.000	0.000
163	D	186	ALA	0	-0.029	-0.018	59.222	-0.001	-0.001	0.000	0.000	0.000	0.000
164	D	187	LYS	1	0.827	0.910	56.852	0.073	0.073	0.000	0.000	0.000	0.000
165	D	188	VAL	0	0.017	0.010	52.799	0.000	0.000	0.000	0.000	0.000	0.000
166	D	189	ILE	0	-0.023	-0.004	48.637	0.000	0.000	0.000	0.000	0.000	0.000
167	D	190	HIS	0	0.054	0.032	49.075	-0.002	-0.002	0.000	0.000	0.000	0.000
168	D	191	ASP	-1	-0.813	-0.889	42.564	-0.137	-0.137	0.000	0.000	0.000	0.000
169	D	192	PHE	0	0.050	0.006	44.563	0.003	0.003	0.000	0.000	0.000	0.000
170	D	193	ALA	0	-0.010	-0.010	39.073	0.000	0.000	0.000	0.000	0.000	0.000
171	D	194	TYR	0	-0.015	-0.031	35.604	-0.011	-0.011	0.000	0.000	0.000	0.000
172	D	195	TYR	0	-0.050	-0.030	40.403	0.007	0.007	0.000	0.000	0.000	0.000
173	D	196	TRP	0	0.012	-0.007	40.674	0.002	0.002	0.000	0.000	0.000	0.000
174	D	197	PRO	0	0.079	0.047	41.678	0.000	0.000	0.000	0.000	0.000	0.000
175	D	198	HIS	0	-0.019	-0.013	35.679	0.015	0.015	0.000	0.000	0.000	0.000
176	D	199	TYR	0	-0.025	-0.016	34.374	-0.004	-0.004	0.000	0.000	0.000	0.000
177	D	200	THR	0	0.014	-0.008	38.998	0.006	0.006	0.000	0.000	0.000	0.000
178	D	201	PRO	0	-0.028	-0.006	42.659	-0.002	-0.002	0.000	0.000	0.000	0.000
179	D	202	ILE	0	0.028	-0.013	45.090	-0.003	-0.003	0.000	0.000	0.000	0.000
180	D	203	THR	0	0.010	0.013	48.131	0.002	0.002	0.000	0.000	0.000	0.000
181	D	204	ARG	1	0.749	0.826	51.101	0.062	0.062	0.000	0.000	0.000	0.000
182	D	205	ARG	1	0.876	0.934	51.657	0.058	0.058	0.000	0.000	0.000	0.000
183	D	206	GLN	0	0.050	0.042	49.122	0.005	0.005	0.000	0.000	0.000	0.000
184	D	207	ASP	-1	-0.718	-0.860	53.274	-0.065	-0.065	0.000	0.000	0.000	0.000
185	D	208	HIS	0	-0.011	-0.026	52.660	0.003	0.003	0.000	0.000	0.000	0.000
186	D	209	ASP	-1	-0.859	-0.935	55.791	-0.069	-0.069	0.000	0.000	0.000	0.000
187	D	210	ILE	0	-0.011	-0.009	51.006	-0.002	-0.002	0.000	0.000	0.000	0.000
188	D	211	MET	0	-0.058	0.020	49.882	0.002	0.002	0.000	0.000	0.000	0.000
189	D	212	LEU	0	0.007	0.018	45.106	-0.002	-0.002	0.000	0.000	0.000	0.000
190	D	213	PHE	0	0.019	0.006	43.487	0.001	0.001	0.000	0.000	0.000	0.000
191	D	214	THR	0	0.008	-0.054	37.884	-0.005	-0.005	0.000	0.000	0.000	0.000
192	D	215	PHE	0	0.070	0.023	36.538	0.002	0.002	0.000	0.000	0.000	0.000
193	D	216	SER	0	-0.031	-0.058	34.120	-0.008	-0.008	0.000	0.000	0.000	0.000
194	D	217	LLP	-1	-0.735	-0.726	33.201	-0.225	-0.225	0.000	0.000	0.000	0.000
195	D	218	ILE	0	0.015	0.047	35.887	0.005	0.005	0.000	0.000	0.000	0.000
196	D	219	THR	0	0.008	0.009	35.271	0.000	0.000	0.000	0.000	0.000	0.000
197	D	220	GLY	0	0.098	0.048	31.299	-0.004	-0.004	0.000	0.000	0.000	0.000
198	D	221	HIS	1	0.805	0.913	30.684	0.183	0.183	0.000	0.000	0.000	0.000
199	D	222	ALA	0	0.076	0.022	30.677	0.006	0.006	0.000	0.000	0.000	0.000
200	D	223	GLY	0	-0.037	-0.012	30.868	0.004	0.004	0.000	0.000	0.000	0.000
201	D	224	SER	0	-0.020	-0.014	31.706	0.000	0.000	0.000	0.000	0.000	0.000
202	D	225	ARG	1	0.775	0.858	34.434	0.234	0.234	0.000	0.000	0.000	0.000
203	D	226	ILE	0	0.042	0.036	36.740	0.008	0.008	0.000	0.000	0.000	0.000
204	D	227	GLY	0	0.016	-0.003	39.761	-0.002	-0.002	0.000	0.000	0.000	0.000
205	D	228	TRP	0	-0.047	-0.035	42.005	-0.003	-0.003	0.000	0.000	0.000	0.000
206	D	229	ALA	0	0.002	0.005	45.992	0.000	0.000	0.000	0.000	0.000	0.000
207	D	230	LEU	0	-0.015	0.005	48.984	0.002	0.002	0.000	0.000	0.000	0.000
208	D	231	VAL	0	-0.014	-0.025	52.008	0.001	0.001	0.000	0.000	0.000	0.000
209	D	232	LYS	1	0.866	0.923	54.927	0.064	0.064	0.000	0.000	0.000	0.000
210	D	233	ASP	-1	-0.852	-0.921	58.367	-0.071	-0.071	0.000	0.000	0.000	0.000
211	D	234	LYS	1	0.915	0.937	58.666	0.068	0.068	0.000	0.000	0.000	0.000
212	D	235	GLU	-1	-0.816	-0.897	59.714	-0.076	-0.076	0.000	0.000	0.000	0.000
213	D	236	VAL	0	0.014	0.004	55.125	-0.003	-0.003	0.000	0.000	0.000	0.000
214	D	237	ALA	0	0.041	0.019	55.004	-0.005	-0.005	0.000	0.000	0.000	0.000
215	D	238	LYS	1	0.881	0.938	55.157	0.080	0.080	0.000	0.000	0.000	0.000
216	D	239	LYS	1	0.848	0.915	56.265	0.085	0.085	0.000	0.000	0.000	0.000
217	D	240	MET	0	-0.025	-0.002	49.874	-0.003	-0.003	0.000	0.000	0.000	0.000
218	D	241	VAL	0	0.021	0.018	51.400	-0.006	-0.006	0.000	0.000	0.000	0.000
219	D	242	GLU	-1	-0.831	-0.904	52.503	-0.093	-0.093	0.000	0.000	0.000	0.000
220	D	243	TYR	0	-0.021	-0.004	45.906	-0.002	-0.002	0.000	0.000	0.000	0.000
221	D	244	ILE	0	0.022	0.003	46.807	-0.005	-0.005	0.000	0.000	0.000	0.000
222	D	245	ILE	0	-0.039	-0.011	48.433	-0.005	-0.005	0.000	0.000	0.000	0.000
223	D	246	VAL	0	-0.025	-0.018	50.243	-0.003	-0.003	0.000	0.000	0.000	0.000
224	D	247	ASN	0	-0.065	-0.016	44.267	-0.005	-0.005	0.000	0.000	0.000	0.000
225	D	248	SER	0	-0.028	-0.038	43.851	-0.007	-0.007	0.000	0.000	0.000	0.000
226	D	249	ILE	0	-0.032	0.003	45.642	-0.003	-0.003	0.000	0.000	0.000	0.000
227	D	250	GLY	0	0.033	0.029	47.419	0.002	0.002	0.000	0.000	0.000	0.000
228	D	251	VAL	0	-0.034	-0.006	42.240	-0.007	-0.007	0.000	0.000	0.000	0.000
229	D	252	SER	0	-0.024	-0.035	39.278	0.001	0.001	0.000	0.000	0.000	0.000
230	D	253	LYS	1	0.919	0.977	41.509	0.134	0.134	0.000	0.000	0.000	0.000
231	D	254	GLU	-1	-0.809	-0.882	38.111	-0.185	-0.185	0.000	0.000	0.000	0.000
232	D	255	SER	0	-0.051	-0.033	37.559	-0.005	-0.005	0.000	0.000	0.000	0.000
233	D	256	GLN	0	0.005	0.009	39.066	0.008	0.008	0.000	0.000	0.000	0.000
234	D	257	VAL	0	0.071	0.040	41.996	0.004	0.004	0.000	0.000	0.000	0.000
235	D	258	ARG	1	0.923	0.960	31.254	0.241	0.241	0.000	0.000	0.000	0.000
236	D	259	THR	0	-0.032	-0.035	39.265	0.000	0.000	0.000	0.000	0.000	0.000
237	D	260	ALA	0	0.045	0.021	40.289	0.006	0.006	0.000	0.000	0.000	0.000
238	D	261	LYS	1	0.843	0.940	39.880	0.144	0.144	0.000	0.000	0.000	0.000
239	D	262	ILE	0	-0.035	-0.021	36.208	0.005	0.005	0.000	0.000	0.000	0.000
240	D	263	LEU	0	0.024	0.013	39.345	0.004	0.004	0.000	0.000	0.000	0.000
241	D	264	ASN	0	-0.007	0.001	41.756	0.014	0.014	0.000	0.000	0.000	0.000
242	D	265	VAL	0	0.032	0.017	38.659	0.005	0.005	0.000	0.000	0.000	0.000
243	D	266	LEU	0	-0.024	-0.009	39.111	0.006	0.006	0.000	0.000	0.000	0.000
244	D	267	LYS	1	0.880	0.916	41.113	0.096	0.096	0.000	0.000	0.000	0.000
245	D	268	GLU	-1	-0.944	-0.970	43.371	-0.093	-0.093	0.000	0.000	0.000	0.000
246	D	269	THR	0	-0.005	-0.015	39.220	0.004	0.004	0.000	0.000	0.000	0.000
247	D	270	CYS	0	-0.092	-0.034	42.451	0.003	0.003	0.000	0.000	0.000	0.000
248	D	271	LYS	1	0.848	0.933	44.569	0.075	0.075	0.000	0.000	0.000	0.000
249	D	272	SER	0	-0.027	-0.005	41.138	0.007	0.007	0.000	0.000	0.000	0.000
250	D	273	GLU	-1	-0.859	-0.929	43.482	-0.043	-0.043	0.000	0.000	0.000	0.000
251	D	274	SER	0	0.005	-0.002	38.279	0.003	0.003	0.000	0.000	0.000	0.000
252	D	275	GLU	-1	-0.819	-0.904	37.459	-0.037	-0.037	0.000	0.000	0.000	0.000
253	D	276	SER	0	-0.057	-0.041	33.062	-0.006	-0.006	0.000	0.000	0.000	0.000
254	D	277	GLU	-1	-0.793	-0.860	34.637	-0.099	-0.099	0.000	0.000	0.000	0.000
255	D	278	ASN	0	0.051	0.016	37.354	-0.014	-0.014	0.000	0.000	0.000	0.000
256	D	279	PHE	0	0.004	0.009	33.708	0.001	0.001	0.000	0.000	0.000	0.000
257	D	280	PHE	0	0.046	0.014	36.742	-0.003	-0.003	0.000	0.000	0.000	0.000
258	D	281	LYS	1	0.823	0.907	37.489	0.036	0.036	0.000	0.000	0.000	0.000
259	D	282	TYR	0	0.011	0.003	28.696	-0.004	-0.004	0.000	0.000	0.000	0.000
260	D	283	GLY	0	0.026	0.002	33.827	-0.002	-0.002	0.000	0.000	0.000	0.000
261	D	284	ARG	1	0.839	0.883	34.571	0.056	0.056	0.000	0.000	0.000	0.000
262	D	285	GLU	-1	-0.858	-0.909	34.275	-0.022	-0.022	0.000	0.000	0.000	0.000
263	D	286	MET	0	-0.027	0.000	29.184	0.001	0.001	0.000	0.000	0.000	0.000
264	D	287	MET	0	-0.029	-0.016	30.509	-0.003	-0.003	0.000	0.000	0.000	0.000
265	D	288	LYS	1	0.836	0.910	33.232	0.016	0.016	0.000	0.000	0.000	0.000
266	D	289	ASN	0	-0.013	-0.003	29.267	0.000	0.000	0.000	0.000	0.000	0.000
267	D	290	ARG	1	0.743	0.834	24.875	0.183	0.183	0.000	0.000	0.000	0.000
268	D	291	TRP	0	0.003	-0.030	29.797	0.011	0.011	0.000	0.000	0.000	0.000
269	D	292	GLU	-1	-0.859	-0.926	32.521	0.002	0.002	0.000	0.000	0.000	0.000
270	D	293	LYS	1	0.888	0.944	24.322	0.049	0.049	0.000	0.000	0.000	0.000
271	D	294	LEU	0	-0.010	-0.012	28.144	0.007	0.007	0.000	0.000	0.000	0.000
272	D	295	ARG	1	0.824	0.897	29.732	0.030	0.030	0.000	0.000	0.000	0.000
273	D	296	GLU	-1	-0.930	-0.959	30.019	0.065	0.065	0.000	0.000	0.000	0.000
274	D	297	VAL	0	0.002	0.000	25.918	0.008	0.008	0.000	0.000	0.000	0.000
275	D	298	VAL	0	-0.039	-0.023	29.009	0.002	0.002	0.000	0.000	0.000	0.000
276	D	299	LYS	1	0.804	0.911	31.844	-0.062	-0.062	0.000	0.000	0.000	0.000
277	D	300	GLU	-1	-0.863	-0.919	30.288	0.083	0.083	0.000	0.000	0.000	0.000
278	D	301	SER	0	-0.066	-0.028	30.339	0.005	0.005	0.000	0.000	0.000	0.000
279	D	302	ASP	-1	-0.809	-0.895	31.579	0.048	0.048	0.000	0.000	0.000	0.000
280	D	303	ALA	0	-0.002	-0.004	31.913	-0.008	-0.008	0.000	0.000	0.000	0.000
281	D	304	PHE	0	-0.010	-0.005	28.264	-0.014	-0.014	0.000	0.000	0.000	0.000
282	D	305	THR	0	-0.066	-0.039	33.453	0.006	0.006	0.000	0.000	0.000	0.000
283	D	306	LEU	0	0.054	0.013	32.817	-0.010	-0.010	0.000	0.000	0.000	0.000
284	D	307	PRO	0	0.020	0.020	36.112	0.009	0.009	0.000	0.000	0.000	0.000
285	D	308	LYS	1	0.946	0.982	38.920	0.015	0.015	0.000	0.000	0.000	0.000
286	D	309	TYR	0	0.002	-0.019	38.105	-0.003	-0.003	0.000	0.000	0.000	0.000
287	D	310	PRO	0	-0.019	-0.002	43.521	0.005	0.005	0.000	0.000	0.000	0.000
288	D	311	GLU	-1	-0.862	-0.887	45.866	-0.020	-0.020	0.000	0.000	0.000	0.000
289	D	312	ALA	0	-0.022	-0.020	46.888	0.000	0.000	0.000	0.000	0.000	0.000
290	D	313	PHE	0	0.007	0.000	48.195	-0.001	-0.001	0.000	0.000	0.000	0.000
291	D	314	CYM	-1	-0.861	-0.827	46.289	-0.060	-0.060	0.000	0.000	0.000	0.000
292	D	315	ASN	0	-0.062	-0.052	48.499	0.005	0.005	0.000	0.000	0.000	0.000
293	D	316	TYR	0	-0.008	0.011	43.802	-0.002	-0.002	0.000	0.000	0.000	0.000
294	D	317	PHE	0	0.006	-0.040	41.375	0.001	0.001	0.000	0.000	0.000	0.000
295	D	318	GLY	0	-0.013	0.012	47.185	0.004	0.004	0.000	0.000	0.000	0.000
296	D	319	LYS	1	0.916	0.952	45.438	0.031	0.031	0.000	0.000	0.000	0.000
297	D	320	SER	0	-0.049	-0.047	48.748	-0.005	-0.005	0.000	0.000	0.000	0.000
298	D	321	LEU	0	-0.013	-0.019	42.540	0.003	0.003	0.000	0.000	0.000	0.000
299	D	322	GLU	-1	-0.824	-0.890	40.408	-0.026	-0.026	0.000	0.000	0.000	0.000
300	D	323	SER	0	-0.024	0.000	41.256	-0.003	-0.003	0.000	0.000	0.000	0.000
301	D	324	TYR	0	-0.083	-0.067	35.743	0.003	0.003	0.000	0.000	0.000	0.000
302	D	325	PRO	0	0.024	0.014	36.303	-0.011	-0.011	0.000	0.000	0.000	0.000
303	D	326	ALA	0	0.052	0.028	33.492	-0.001	-0.001	0.000	0.000	0.000	0.000
304	D	327	PHE	0	-0.045	-0.025	30.687	-0.019	-0.019	0.000	0.000	0.000	0.000
305	D	328	ALA	0	0.073	0.045	30.828	0.014	0.014	0.000	0.000	0.000	0.000
306	D	329	TRP	0	-0.035	-0.021	32.346	-0.014	-0.014	0.000	0.000	0.000	0.000
307	D	330	LEU	0	0.039	0.020	28.777	0.010	0.010	0.000	0.000	0.000	0.000
308	D	331	GLY	0	0.043	-0.001	32.941	-0.010	-0.010	0.000	0.000	0.000	0.000
309	D	332	THR	0	-0.075	-0.035	33.134	0.010	0.010	0.000	0.000	0.000	0.000
310	D	333	LYS	1	0.813	0.895	35.082	-0.009	-0.009	0.000	0.000	0.000	0.000
311	D	334	GLU	-1	-0.841	-0.898	32.881	-0.008	-0.008	0.000	0.000	0.000	0.000
312	D	335	GLU	-1	-0.846	-0.919	37.104	-0.040	-0.040	0.000	0.000	0.000	0.000
313	D	336	THR	0	-0.008	-0.007	32.256	-0.006	-0.006	0.000	0.000	0.000	0.000
314	D	337	ASP	-1	-0.792	-0.867	32.076	-0.132	-0.132	0.000	0.000	0.000	0.000
315	D	338	LEU	0	0.033	0.034	29.564	-0.012	-0.012	0.000	0.000	0.000	0.000
316	D	339	VAL	0	-0.015	-0.013	28.816	-0.010	-0.010	0.000	0.000	0.000	0.000
317	D	340	SER	0	-0.038	-0.056	27.405	-0.034	-0.034	0.000	0.000	0.000	0.000
318	D	341	GLU	-1	-0.783	-0.863	26.086	-0.068	-0.068	0.000	0.000	0.000	0.000
319	D	342	LEU	0	0.000	0.017	23.904	0.001	0.001	0.000	0.000	0.000	0.000
320	D	343	ARG	1	0.938	0.960	22.877	0.204	0.204	0.000	0.000	0.000	0.000
321	D	344	ARG	1	0.818	0.883	21.671	0.013	0.013	0.000	0.000	0.000	0.000
322	D	345	HIS	1	0.836	0.926	20.012	0.047	0.047	0.000	0.000	0.000	0.000
323	D	346	LYS	1	0.838	0.901	13.792	0.403	0.403	0.000	0.000	0.000	0.000
324	D	347	VAL	0	0.012	0.006	18.784	-0.056	-0.056	0.000	0.000	0.000	0.000
325	D	348	MET	0	-0.079	-0.027	21.039	0.016	0.016	0.000	0.000	0.000	0.000
326	D	349	SER	0	0.031	0.004	24.114	0.012	0.012	0.000	0.000	0.000	0.000
327	D	350	ARG	1	0.787	0.861	27.674	0.222	0.222	0.000	0.000	0.000	0.000
328	D	351	ALA	0	0.030	0.007	31.188	0.016	0.016	0.000	0.000	0.000	0.000
329	D	352	GLY	0	0.086	0.030	33.192	-0.002	-0.002	0.000	0.000	0.000	0.000
330	D	353	GLU	-1	-0.837	-0.902	35.866	-0.123	-0.123	0.000	0.000	0.000	0.000
331	D	354	ARG	1	0.819	0.880	33.167	0.199	0.199	0.000	0.000	0.000	0.000
332	D	355	CYS	0	-0.055	-0.021	36.194	-0.005	-0.005	0.000	0.000	0.000	0.000
333	D	356	GLY	0	0.043	0.042	39.208	0.007	0.007	0.000	0.000	0.000	0.000
334	D	357	SER	0	-0.023	-0.023	39.395	0.009	0.009	0.000	0.000	0.000	0.000
335	D	358	ASP	-1	-0.797	-0.894	39.655	-0.073	-0.073	0.000	0.000	0.000	0.000
336	D	359	LYS	1	0.804	0.861	34.411	0.116	0.116	0.000	0.000	0.000	0.000
337	D	360	LYS	1	0.812	0.923	34.572	0.034	0.034	0.000	0.000	0.000	0.000
338	D	361	HIS	1	0.856	0.914	35.017	0.074	0.074	0.000	0.000	0.000	0.000
339	D	362	VAL	0	0.010	0.002	29.678	-0.010	-0.010	0.000	0.000	0.000	0.000
340	D	363	ARG	1	0.823	0.915	31.895	0.196	0.196	0.000	0.000	0.000	0.000
341	D	364	VAL	0	0.012	0.006	26.537	-0.021	-0.021	0.000	0.000	0.000	0.000
342	D	365	SER	0	-0.019	-0.010	27.138	0.025	0.025	0.000	0.000	0.000	0.000
343	D	366	MET	0	0.020	0.024	27.343	-0.009	-0.009	0.000	0.000	0.000	0.000
344	D	367	LEU	0	-0.014	0.006	28.598	0.007	0.007	0.000	0.000	0.000	0.000
345	D	368	SER	0	0.028	0.025	22.840	-0.010	-0.010	0.000	0.000	0.000	0.000
346	D	369	ARG	1	0.931	0.958	20.159	0.494	0.494	0.000	0.000	0.000	0.000
347	D	370	GLU	-1	-0.734	-0.869	21.731	-0.114	-0.114	0.000	0.000	0.000	0.000
348	D	371	ASP	-1	-0.874	-0.915	16.363	-0.469	-0.469	0.000	0.000	0.000	0.000
349	D	372	VAL	0	-0.027	-0.026	18.038	0.024	0.024	0.000	0.000	0.000	0.000
350	D	373	PHE	0	0.012	0.007	19.364	0.027	0.027	0.000	0.000	0.000	0.000
351	D	374	ASN	0	-0.008	-0.016	19.735	0.061	0.061	0.000	0.000	0.000	0.000
352	D	375	VAL	0	0.056	0.031	15.235	0.022	0.022	0.000	0.000	0.000	0.000
353	D	376	PHE	0	-0.039	-0.029	18.247	0.014	0.014	0.000	0.000	0.000	0.000
354	D	377	LEU	0	-0.004	0.008	21.394	0.025	0.025	0.000	0.000	0.000	0.000
355	D	378	GLU	-1	-0.899	-0.951	16.839	0.131	0.131	0.000	0.000	0.000	0.000
356	D	379	ARG	1	0.788	0.902	13.948	0.377	0.377	0.000	0.000	0.000	0.000
357	D	380	LEU	0	-0.045	-0.013	20.507	0.009	0.009	0.000	0.000	0.000	0.000
358	D	381	ALA	0	0.037	0.017	23.253	0.008	0.008	0.000	0.000	0.000	0.000
359	D	382	ASN	0	-0.098	-0.044	20.128	0.059	0.059	0.000	0.000	0.000	0.000
360	D	383	MET	0	-0.051	-0.014	22.681	-0.023	-0.023	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(D:17:ASN)