FMO DATABASE

FMODB ID: MVQ4Z

Calculation Name: 3FGP-A-Xray372

Preferred Name:
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Target Type:
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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: 3FGP

Chain ID: A

ChEMBL ID:
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UniProt ID: P9WP53

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	312
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4393704.119092
FMO2-HF: Nuclear repulsion	4276238.674847
FMO2-HF: Total energy	-117465.444245
FMO2-MP2: Total energy	-117808.817031

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:3:ARG)

Summations of interaction energy for fragment #1(A:3:ARG)

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.
-132.081	-130.309	-0.013	-0.791	-0.968	0

Interaction energy analysis for fragmet #1(A:3:ARG)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.906 / q_NPA : 0.943

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].
3	A	5	ASP	-1	-0.835	-0.889	3.881	-30.758	-28.986	-0.013	-0.791	-0.968
4	A	6	SER	0	0.000	-0.007	6.143	3.371	3.371	0.000	0.000	0.000
5	A	7	LEU	0	0.011	0.006	7.591	-2.830	-2.830	0.000	0.000	0.000
6	A	8	LEU	0	0.017	0.000	9.053	-0.884	-0.884	0.000	0.000	0.000
7	A	9	GLN	0	-0.035	-0.036	6.207	1.363	1.363	0.000	0.000	0.000
8	A	10	ALA	0	-0.084	-0.022	5.967	-4.381	-4.381	0.000	0.000	0.000
9	A	11	LEU	0	0.010	0.002	7.093	3.239	3.239	0.000	0.000	0.000
10	A	12	GLY	0	0.023	0.012	9.286	-1.062	-1.062	0.000	0.000	0.000
11	A	13	ASN	0	-0.098	-0.062	7.079	-2.466	-2.466	0.000	0.000	0.000
12	A	14	THR	0	-0.030	-0.012	8.178	-2.442	-2.442	0.000	0.000	0.000
13	A	15	PRO	0	0.012	0.001	10.010	0.615	0.615	0.000	0.000	0.000
14	A	16	LEU	0	0.027	0.036	11.736	1.386	1.386	0.000	0.000	0.000
15	A	17	VAL	0	-0.045	-0.030	14.918	-0.447	-0.447	0.000	0.000	0.000
16	A	18	GLY	0	0.024	0.009	17.289	0.682	0.682	0.000	0.000	0.000
17	A	19	LEU	0	-0.041	-0.016	20.731	-0.013	-0.013	0.000	0.000	0.000
18	A	20	GLN	0	0.016	0.004	22.888	0.247	0.247	0.000	0.000	0.000
19	A	21	ARG	1	0.826	0.901	25.528	11.339	11.339	0.000	0.000	0.000
20	A	22	LEU	0	-0.026	-0.003	26.764	0.390	0.390	0.000	0.000	0.000
21	A	23	SER	0	-0.030	-0.032	26.223	0.121	0.121	0.000	0.000	0.000
22	A	24	PRO	0	-0.032	-0.015	28.803	0.171	0.171	0.000	0.000	0.000
23	A	25	ARG	1	0.828	0.908	31.132	8.926	8.926	0.000	0.000	0.000
24	A	26	TRP	0	0.025	0.041	21.919	-0.234	-0.234	0.000	0.000	0.000
25	A	27	ASP	-1	-0.889	-0.942	28.079	-11.205	-11.205	0.000	0.000	0.000
26	A	28	ASP	-1	-0.843	-0.898	30.030	-9.900	-9.900	0.000	0.000	0.000
27	A	29	GLY	0	0.035	0.022	32.753	0.023	0.023	0.000	0.000	0.000
28	A	30	ARG	1	0.857	0.909	36.324	8.167	8.167	0.000	0.000	0.000
29	A	31	ASP	-1	-0.819	-0.884	38.835	-7.997	-7.997	0.000	0.000	0.000
30	A	32	GLY	0	0.013	0.009	37.716	0.073	0.073	0.000	0.000	0.000
31	A	33	PRO	0	0.002	0.007	33.229	-0.165	-0.165	0.000	0.000	0.000
32	A	34	HIS	1	0.759	0.833	27.000	11.009	11.009	0.000	0.000	0.000
33	A	35	VAL	0	-0.018	-0.010	30.295	-0.007	-0.007	0.000	0.000	0.000
34	A	36	ARG	1	0.846	0.930	24.441	11.869	11.869	0.000	0.000	0.000
35	A	37	LEU	0	0.016	0.001	25.127	0.039	0.039	0.000	0.000	0.000
36	A	38	TRP	0	-0.017	-0.028	18.559	-0.442	-0.442	0.000	0.000	0.000
37	A	39	ALA	0	0.017	0.017	19.790	0.057	0.057	0.000	0.000	0.000
38	A	40	LYS	1	0.788	0.880	12.498	21.467	21.467	0.000	0.000	0.000
39	A	41	LEU	0	0.001	-0.009	14.054	0.838	0.838	0.000	0.000	0.000
40	A	42	GLU	-1	-0.714	-0.818	14.015	-21.831	-21.831	0.000	0.000	0.000
41	A	43	ASP	-1	-0.864	-0.919	15.651	-19.004	-19.004	0.000	0.000	0.000
42	A	44	ARG	1	0.830	0.895	10.635	21.911	21.911	0.000	0.000	0.000
43	A	45	ASN	0	-0.028	-0.008	10.862	-3.297	-3.297	0.000	0.000	0.000
44	A	46	PRO	0	0.025	0.003	10.865	1.088	1.088	0.000	0.000	0.000
45	A	47	THR	0	-0.082	-0.065	12.819	0.888	0.888	0.000	0.000	0.000
46	A	48	GLY	0	-0.009	0.011	15.239	1.086	1.086	0.000	0.000	0.000
47	A	49	SER	0	-0.075	-0.065	16.733	1.268	1.268	0.000	0.000	0.000
48	A	50	ILE	0	0.055	0.024	17.078	-0.560	-0.560	0.000	0.000	0.000
49	A	51	LLP	0	0.145	0.211	18.076	0.889	0.889	0.000	0.000	0.000
50	A	52	ASP	-1	-0.701	-0.811	15.262	-17.831	-17.831	0.000	0.000	0.000
51	A	53	ARG	1	0.776	0.848	13.174	20.477	20.477	0.000	0.000	0.000
52	A	54	PRO	0	0.003	0.012	16.792	0.171	0.171	0.000	0.000	0.000
53	A	55	ALA	0	-0.033	-0.016	19.305	0.485	0.485	0.000	0.000	0.000
54	A	56	VAL	0	0.016	0.004	14.911	0.469	0.469	0.000	0.000	0.000
55	A	57	ARG	1	0.830	0.905	18.175	16.241	16.241	0.000	0.000	0.000
56	A	58	MET	0	-0.014	-0.009	19.929	0.820	0.820	0.000	0.000	0.000
57	A	59	ILE	0	-0.037	-0.008	20.491	0.613	0.613	0.000	0.000	0.000
58	A	60	GLU	-1	-0.845	-0.915	16.677	-17.305	-17.305	0.000	0.000	0.000
59	A	61	GLN	0	-0.062	-0.036	21.425	-0.036	-0.036	0.000	0.000	0.000
60	A	62	ALA	0	0.019	0.007	24.642	0.462	0.462	0.000	0.000	0.000
61	A	63	GLU	-1	-0.793	-0.862	21.333	-13.989	-13.989	0.000	0.000	0.000
62	A	64	ALA	0	-0.028	-0.004	24.400	0.329	0.329	0.000	0.000	0.000
63	A	65	ASP	-1	-0.884	-0.927	26.167	-10.412	-10.412	0.000	0.000	0.000
64	A	66	GLY	0	-0.038	-0.016	28.656	0.421	0.421	0.000	0.000	0.000
65	A	67	LEU	0	-0.038	-0.022	29.839	0.328	0.328	0.000	0.000	0.000
66	A	68	LEU	0	-0.070	-0.023	24.897	0.262	0.262	0.000	0.000	0.000
67	A	69	ARG	1	0.917	0.940	27.345	9.424	9.424	0.000	0.000	0.000
68	A	70	PRO	0	0.015	-0.009	25.189	0.135	0.135	0.000	0.000	0.000
69	A	71	GLY	0	-0.009	0.014	26.654	-0.097	-0.097	0.000	0.000	0.000
70	A	72	ALA	0	-0.036	-0.001	28.151	0.278	0.278	0.000	0.000	0.000
71	A	73	THR	0	-0.080	-0.049	28.285	-0.271	-0.271	0.000	0.000	0.000
72	A	74	ILE	0	0.068	0.036	24.257	0.179	0.179	0.000	0.000	0.000
73	A	75	LEU	0	-0.006	-0.006	28.408	0.117	0.117	0.000	0.000	0.000
74	A	76	GLU	-1	-0.743	-0.866	27.768	-10.858	-10.858	0.000	0.000	0.000
75	A	77	PRO	0	-0.006	0.020	30.396	0.049	0.049	0.000	0.000	0.000
76	A	78	THR	0	-0.043	-0.031	27.484	-0.102	-0.102	0.000	0.000	0.000
77	A	79	SER	0	0.027	0.015	30.006	0.128	0.128	0.000	0.000	0.000
78	A	80	GLY	0	0.032	0.015	27.408	0.046	0.046	0.000	0.000	0.000
79	A	81	ASN	0	-0.001	-0.028	22.118	-0.103	-0.103	0.000	0.000	0.000
80	A	82	THR	0	0.040	0.000	22.542	-0.361	-0.361	0.000	0.000	0.000
81	A	83	GLY	0	0.030	0.019	23.851	-0.127	-0.127	0.000	0.000	0.000
82	A	84	ILE	0	0.014	0.005	20.161	-0.034	-0.034	0.000	0.000	0.000
83	A	85	SER	0	-0.017	-0.024	18.748	-0.121	-0.121	0.000	0.000	0.000
84	A	86	LEU	0	0.003	-0.003	19.332	-0.466	-0.466	0.000	0.000	0.000
85	A	87	ALA	0	-0.009	-0.001	21.650	-0.004	-0.004	0.000	0.000	0.000
86	A	88	MET	0	-0.043	-0.005	15.019	-0.385	-0.385	0.000	0.000	0.000
87	A	89	ALA	0	0.032	0.003	16.932	-0.371	-0.371	0.000	0.000	0.000
88	A	90	ALA	0	-0.011	-0.004	17.960	-0.011	-0.011	0.000	0.000	0.000
89	A	91	ARG	1	0.848	0.938	18.643	12.745	12.745	0.000	0.000	0.000
90	A	92	LEU	0	-0.035	-0.026	12.796	0.034	0.034	0.000	0.000	0.000
91	A	93	LYS	1	0.833	0.898	16.296	15.289	15.289	0.000	0.000	0.000
92	A	94	GLY	0	-0.026	0.003	19.103	0.506	0.506	0.000	0.000	0.000
93	A	95	TYR	0	-0.060	-0.040	21.579	0.835	0.835	0.000	0.000	0.000
94	A	96	ARG	1	0.916	0.953	23.958	9.779	9.779	0.000	0.000	0.000
95	A	97	LEU	0	0.016	0.013	24.388	-0.077	-0.077	0.000	0.000	0.000
96	A	98	ILE	0	-0.038	-0.008	27.217	0.156	0.156	0.000	0.000	0.000
97	A	99	CYS	0	0.001	0.010	27.921	-0.115	-0.115	0.000	0.000	0.000
98	A	100	VAL	0	-0.001	0.001	30.460	0.285	0.285	0.000	0.000	0.000
99	A	101	MET	0	-0.019	-0.001	30.413	-0.152	-0.152	0.000	0.000	0.000
100	A	102	PRO	0	0.039	0.020	35.307	0.136	0.136	0.000	0.000	0.000
101	A	103	GLU	-1	-0.841	-0.916	37.744	-7.345	-7.345	0.000	0.000	0.000
102	A	104	ASN	0	-0.044	-0.028	39.606	0.096	0.096	0.000	0.000	0.000
103	A	105	THR	0	-0.047	-0.008	33.416	-0.141	-0.141	0.000	0.000	0.000
104	A	106	SER	0	0.041	0.002	32.851	0.233	0.233	0.000	0.000	0.000
105	A	107	VAL	0	0.015	0.002	34.102	-0.091	-0.091	0.000	0.000	0.000
106	A	108	GLU	-1	-0.799	-0.877	29.863	-9.828	-9.828	0.000	0.000	0.000
107	A	109	ARG	1	0.862	0.906	28.177	9.495	9.495	0.000	0.000	0.000
108	A	110	ARG	1	0.848	0.933	28.755	8.241	8.241	0.000	0.000	0.000
109	A	111	GLN	0	0.058	0.030	29.222	-0.096	-0.096	0.000	0.000	0.000
110	A	112	LEU	0	-0.038	-0.006	22.732	-0.298	-0.298	0.000	0.000	0.000
111	A	113	LEU	0	0.008	-0.010	24.479	-0.476	-0.476	0.000	0.000	0.000
112	A	114	GLU	-1	-0.879	-0.950	25.501	-9.752	-9.752	0.000	0.000	0.000
113	A	115	LEU	0	-0.063	-0.017	22.540	-0.070	-0.070	0.000	0.000	0.000
114	A	116	TYR	0	-0.021	-0.022	17.024	-0.277	-0.277	0.000	0.000	0.000
115	A	117	GLY	0	-0.025	-0.001	22.079	-0.297	-0.297	0.000	0.000	0.000
116	A	118	ALA	0	-0.031	-0.021	24.681	0.106	0.106	0.000	0.000	0.000
117	A	119	GLN	0	0.006	0.008	26.600	0.171	0.171	0.000	0.000	0.000
118	A	120	ILE	0	-0.036	-0.026	30.097	-0.220	-0.220	0.000	0.000	0.000
119	A	121	ILE	0	-0.006	0.001	32.696	0.245	0.245	0.000	0.000	0.000
120	A	122	PHE	0	-0.011	-0.020	34.999	-0.123	-0.123	0.000	0.000	0.000
121	A	123	SER	0	0.021	0.013	38.322	0.120	0.120	0.000	0.000	0.000
122	A	124	ALA	0	0.030	0.005	40.323	-0.035	-0.035	0.000	0.000	0.000
123	A	125	ALA	0	0.001	-0.013	43.016	-0.125	-0.125	0.000	0.000	0.000
124	A	126	GLU	-1	-0.934	-0.962	44.010	-6.785	-6.785	0.000	0.000	0.000
125	A	127	GLY	0	0.010	0.022	43.952	0.052	0.052	0.000	0.000	0.000
126	A	128	GLY	0	0.027	0.011	40.576	-0.088	-0.088	0.000	0.000	0.000
127	A	129	SER	0	0.017	-0.011	36.077	0.018	0.018	0.000	0.000	0.000
128	A	130	ASN	0	0.028	0.022	37.704	-0.198	-0.198	0.000	0.000	0.000
129	A	131	THR	0	0.007	-0.008	40.185	0.046	0.046	0.000	0.000	0.000
130	A	132	ALA	0	-0.021	0.001	36.095	-0.010	-0.010	0.000	0.000	0.000
131	A	133	VAL	0	0.032	-0.003	35.179	-0.147	-0.147	0.000	0.000	0.000
132	A	134	ALA	0	-0.032	-0.008	37.353	-0.031	-0.031	0.000	0.000	0.000
133	A	135	THR	0	0.018	-0.008	38.999	-0.017	-0.017	0.000	0.000	0.000
134	A	136	ALA	0	-0.006	-0.004	34.614	-0.051	-0.051	0.000	0.000	0.000
135	A	137	LYS	1	0.950	0.974	36.581	7.880	7.880	0.000	0.000	0.000
136	A	138	GLU	-1	-0.910	-0.949	38.379	-7.170	-7.170	0.000	0.000	0.000
137	A	139	LEU	0	0.010	-0.007	36.829	0.019	0.019	0.000	0.000	0.000
138	A	140	ALA	0	-0.021	-0.005	35.035	-0.014	-0.014	0.000	0.000	0.000
139	A	141	ALA	0	-0.031	-0.005	36.651	0.013	0.013	0.000	0.000	0.000
140	A	142	THR	0	-0.046	-0.022	38.896	0.152	0.152	0.000	0.000	0.000
141	A	143	ASN	0	-0.015	-0.032	36.561	0.000	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.032	0.017	36.984	-0.184	-0.184	0.000	0.000	0.000
143	A	145	SER	0	-0.001	0.003	32.851	-0.272	-0.272	0.000	0.000	0.000
144	A	146	TRP	0	-0.061	-0.011	32.359	-0.276	-0.276	0.000	0.000	0.000
145	A	147	VAL	0	0.038	0.019	29.867	0.206	0.206	0.000	0.000	0.000
146	A	148	MET	0	-0.039	-0.013	30.354	-0.246	-0.246	0.000	0.000	0.000
147	A	149	LEU	0	0.012	0.010	24.599	0.067	0.067	0.000	0.000	0.000
148	A	150	TYR	0	-0.077	-0.071	29.046	-0.071	-0.071	0.000	0.000	0.000
149	A	151	GLN	0	0.022	-0.012	26.745	-0.255	-0.255	0.000	0.000	0.000
150	A	152	TYR	0	-0.053	-0.026	28.188	-0.249	-0.249	0.000	0.000	0.000
151	A	153	GLY	0	0.078	0.038	31.011	0.159	0.159	0.000	0.000	0.000
152	A	154	ASN	0	-0.035	-0.013	27.332	-0.132	-0.132	0.000	0.000	0.000
153	A	155	PRO	0	0.054	0.013	27.485	-0.380	-0.380	0.000	0.000	0.000
154	A	156	ALA	0	0.049	0.025	23.342	-0.329	-0.329	0.000	0.000	0.000
155	A	157	ASN	0	-0.033	-0.040	22.574	-1.219	-1.219	0.000	0.000	0.000
156	A	158	THR	0	0.048	0.026	22.554	-0.622	-0.622	0.000	0.000	0.000
157	A	159	ASP	-1	-0.802	-0.881	21.645	-14.618	-14.618	0.000	0.000	0.000
158	A	160	SER	0	-0.074	-0.038	18.341	-0.761	-0.761	0.000	0.000	0.000
159	A	161	HIS	0	0.003	0.011	17.722	-1.520	-1.520	0.000	0.000	0.000
160	A	162	TYR	0	-0.092	-0.065	19.584	-0.391	-0.391	0.000	0.000	0.000
161	A	163	CYS	0	-0.051	-0.039	18.400	0.029	0.029	0.000	0.000	0.000
162	A	164	GLY	0	0.013	0.005	15.145	-1.059	-1.059	0.000	0.000	0.000
163	A	165	THR	0	-0.038	-0.030	15.531	-0.687	-0.687	0.000	0.000	0.000
164	A	166	GLY	0	0.058	0.032	16.871	0.031	0.031	0.000	0.000	0.000
165	A	167	PRO	0	-0.033	-0.018	15.574	0.020	0.020	0.000	0.000	0.000
166	A	168	GLU	-1	-0.756	-0.843	11.782	-24.045	-24.045	0.000	0.000	0.000
167	A	169	LEU	0	0.007	-0.001	14.388	0.101	0.101	0.000	0.000	0.000
168	A	170	LEU	0	-0.031	-0.007	17.405	0.443	0.443	0.000	0.000	0.000
169	A	171	ALA	0	-0.039	-0.015	13.968	0.383	0.383	0.000	0.000	0.000
170	A	172	ASP	-1	-0.873	-0.939	12.540	-22.399	-22.399	0.000	0.000	0.000
171	A	173	LEU	0	-0.072	-0.035	15.275	0.498	0.498	0.000	0.000	0.000
172	A	174	PRO	0	0.036	0.031	18.309	0.742	0.742	0.000	0.000	0.000
173	A	175	GLU	-1	-0.927	-0.962	21.015	-12.901	-12.901	0.000	0.000	0.000
174	A	176	ILE	0	-0.016	0.006	21.956	0.720	0.720	0.000	0.000	0.000
175	A	177	THR	0	0.009	-0.017	24.383	0.276	0.276	0.000	0.000	0.000
176	A	178	HIS	0	0.004	0.012	26.771	0.156	0.156	0.000	0.000	0.000
177	A	179	PHE	0	0.033	0.018	21.511	-0.507	-0.507	0.000	0.000	0.000
178	A	180	VAL	0	-0.006	-0.001	24.994	0.505	0.505	0.000	0.000	0.000
179	A	181	ALA	0	0.016	0.002	24.325	-0.594	-0.594	0.000	0.000	0.000
180	A	182	GLY	0	-0.006	-0.011	25.670	0.453	0.453	0.000	0.000	0.000
181	A	183	LEU	0	0.051	0.024	27.624	-0.184	-0.184	0.000	0.000	0.000
182	A	184	GLY	0	-0.029	-0.023	28.742	0.273	0.273	0.000	0.000	0.000
183	A	185	THR	0	-0.077	-0.092	26.456	0.248	0.248	0.000	0.000	0.000
184	A	186	THR	0	0.018	-0.013	28.296	0.287	0.287	0.000	0.000	0.000
185	A	187	GLY	0	0.087	0.077	25.036	-0.030	-0.030	0.000	0.000	0.000
186	A	188	THR	0	-0.051	-0.073	21.282	-0.520	-0.520	0.000	0.000	0.000
187	A	189	LEU	0	-0.025	-0.022	23.528	-0.113	-0.113	0.000	0.000	0.000
188	A	190	MET	0	-0.023	0.024	26.631	0.158	0.158	0.000	0.000	0.000
189	A	191	GLY	0	0.026	0.013	23.596	0.086	0.086	0.000	0.000	0.000
190	A	192	THR	0	0.030	-0.004	20.587	-0.339	-0.339	0.000	0.000	0.000
191	A	193	GLY	0	0.005	0.017	22.560	0.027	0.027	0.000	0.000	0.000
192	A	194	ARG	1	0.888	0.948	26.133	11.532	11.532	0.000	0.000	0.000
193	A	195	PHE	0	0.032	0.014	20.042	0.132	0.132	0.000	0.000	0.000
194	A	196	LEU	0	0.001	0.002	21.108	0.104	0.104	0.000	0.000	0.000
195	A	197	ARG	1	0.840	0.904	24.564	9.879	9.879	0.000	0.000	0.000
196	A	198	GLU	-1	-0.862	-0.893	26.305	-10.954	-10.954	0.000	0.000	0.000
197	A	199	HIS	0	-0.059	-0.031	23.620	-0.059	-0.059	0.000	0.000	0.000
198	A	200	VAL	0	-0.024	-0.010	24.070	-0.023	-0.023	0.000	0.000	0.000
199	A	201	ALA	0	-0.006	-0.009	27.008	0.245	0.245	0.000	0.000	0.000
200	A	202	ASN	0	-0.062	-0.031	30.428	0.482	0.482	0.000	0.000	0.000
201	A	203	VAL	0	0.001	0.021	26.060	0.181	0.181	0.000	0.000	0.000
202	A	204	LYS	1	0.827	0.920	29.384	9.338	9.338	0.000	0.000	0.000
203	A	205	ILE	0	0.017	0.011	26.894	-0.417	-0.417	0.000	0.000	0.000
204	A	206	VAL	0	-0.013	-0.012	28.956	0.444	0.444	0.000	0.000	0.000
205	A	207	ALA	0	0.041	0.021	29.204	-0.376	-0.376	0.000	0.000	0.000
206	A	208	ALA	0	-0.021	-0.009	29.657	0.309	0.309	0.000	0.000	0.000
207	A	209	GLU	-1	-0.786	-0.874	31.039	-8.650	-8.650	0.000	0.000	0.000
208	A	210	PRO	0	-0.001	0.007	33.554	0.017	0.017	0.000	0.000	0.000
209	A	211	ARG	1	0.836	0.891	36.009	7.888	7.888	0.000	0.000	0.000
210	A	212	TYR	0	-0.010	-0.004	39.724	-0.014	-0.014	0.000	0.000	0.000
211	A	213	GLY	0	0.022	0.019	41.161	0.188	0.188	0.000	0.000	0.000
212	A	214	GLU	-1	-0.840	-0.887	39.247	-7.743	-7.743	0.000	0.000	0.000
213	A	215	GLY	0	-0.004	-0.003	36.935	-0.235	-0.235	0.000	0.000	0.000
214	A	216	VAL	0	0.009	0.003	30.981	-0.100	-0.100	0.000	0.000	0.000
215	A	217	TYR	0	0.024	-0.004	29.993	-0.226	-0.226	0.000	0.000	0.000
216	A	218	ALA	0	-0.069	-0.046	26.840	-0.326	-0.326	0.000	0.000	0.000
217	A	219	LEU	0	-0.049	-0.014	28.524	-0.424	-0.424	0.000	0.000	0.000
218	A	220	ARG	1	0.826	0.901	31.113	9.511	9.511	0.000	0.000	0.000
219	A	221	ASN	0	0.034	0.021	34.430	-0.010	-0.010	0.000	0.000	0.000
220	A	222	MET	0	-0.043	-0.028	35.567	-0.040	-0.040	0.000	0.000	0.000
221	A	223	ASP	-1	-0.841	-0.899	38.126	-7.549	-7.549	0.000	0.000	0.000
222	A	224	GLU	-1	-0.894	-0.944	40.138	-7.655	-7.655	0.000	0.000	0.000
223	A	225	GLY	0	-0.019	-0.012	39.556	0.093	0.093	0.000	0.000	0.000
224	A	226	PHE	0	-0.067	-0.017	36.560	0.025	0.025	0.000	0.000	0.000
225	A	227	VAL	0	0.047	0.026	36.658	-0.272	-0.272	0.000	0.000	0.000
226	A	228	PRO	0	-0.051	-0.026	32.075	0.048	0.048	0.000	0.000	0.000
227	A	229	GLU	-1	-0.758	-0.872	34.204	-8.891	-8.891	0.000	0.000	0.000
228	A	230	LEU	0	-0.081	-0.026	27.796	-0.008	-0.008	0.000	0.000	0.000
229	A	231	TYR	0	-0.013	-0.020	31.682	-0.076	-0.076	0.000	0.000	0.000
230	A	232	ASP	-1	-0.811	-0.918	32.666	-8.860	-8.860	0.000	0.000	0.000
231	A	233	PRO	0	-0.035	-0.046	33.811	-0.186	-0.186	0.000	0.000	0.000
232	A	234	GLU	-1	-0.921	-0.947	35.837	-8.234	-8.234	0.000	0.000	0.000
233	A	235	ILE	0	-0.026	0.001	29.012	-0.150	-0.150	0.000	0.000	0.000
234	A	236	LEU	0	-0.049	-0.030	31.278	-0.267	-0.267	0.000	0.000	0.000
235	A	237	THR	0	-0.002	-0.007	32.765	0.073	0.073	0.000	0.000	0.000
236	A	238	ALA	0	-0.048	-0.019	33.847	0.263	0.263	0.000	0.000	0.000
237	A	239	ARG	1	0.821	0.883	33.850	7.932	7.932	0.000	0.000	0.000
238	A	240	TYR	0	-0.005	0.004	33.793	0.225	0.225	0.000	0.000	0.000
239	A	241	SER	0	-0.011	-0.031	35.016	-0.175	-0.175	0.000	0.000	0.000
240	A	242	VAL	0	-0.108	-0.049	33.605	0.159	0.159	0.000	0.000	0.000
241	A	243	GLY	0	0.034	0.017	36.579	0.024	0.024	0.000	0.000	0.000
242	A	244	ALA	0	0.057	0.022	36.308	-0.280	-0.280	0.000	0.000	0.000
243	A	245	VAL	0	0.064	0.020	36.225	-0.236	-0.236	0.000	0.000	0.000
244	A	246	ASP	-1	-0.853	-0.913	36.301	-8.207	-8.207	0.000	0.000	0.000
245	A	247	ALA	0	0.045	0.018	31.964	-0.213	-0.213	0.000	0.000	0.000
246	A	248	VAL	0	0.012	0.021	31.897	-0.394	-0.394	0.000	0.000	0.000
247	A	249	ARG	1	0.865	0.924	33.007	8.147	8.147	0.000	0.000	0.000
248	A	250	ARG	1	0.821	0.890	30.697	9.128	9.128	0.000	0.000	0.000
249	A	251	THR	0	-0.004	-0.021	27.477	-0.445	-0.445	0.000	0.000	0.000
250	A	252	ARG	1	0.775	0.882	28.699	8.487	8.487	0.000	0.000	0.000
251	A	253	GLU	-1	-0.848	-0.900	30.605	-9.619	-9.619	0.000	0.000	0.000
252	A	254	LEU	0	0.018	0.026	23.610	-0.118	-0.118	0.000	0.000	0.000
253	A	255	VAL	0	-0.028	-0.007	25.858	-0.364	-0.364	0.000	0.000	0.000
254	A	256	HIS	0	-0.012	-0.008	27.211	-0.242	-0.242	0.000	0.000	0.000
255	A	257	THR	0	-0.057	-0.048	28.433	-0.020	-0.020	0.000	0.000	0.000
256	A	258	GLU	-1	-0.767	-0.887	23.252	-12.334	-12.334	0.000	0.000	0.000
257	A	259	GLY	0	-0.015	0.008	22.841	-0.620	-0.620	0.000	0.000	0.000
258	A	260	ILE	0	-0.035	-0.016	19.976	-0.466	-0.466	0.000	0.000	0.000
259	A	261	PHE	0	0.003	0.009	22.030	0.583	0.583	0.000	0.000	0.000
260	A	262	ALA	0	0.034	0.020	22.222	-0.415	-0.415	0.000	0.000	0.000
261	A	263	GLY	0	0.040	0.013	23.222	0.523	0.523	0.000	0.000	0.000
262	A	264	ILE	0	0.043	0.010	25.219	-0.068	-0.068	0.000	0.000	0.000
263	A	265	SER	0	-0.016	-0.022	25.577	0.135	0.135	0.000	0.000	0.000
264	A	266	THR	0	0.033	0.012	23.236	-0.111	-0.111	0.000	0.000	0.000
265	A	267	GLY	0	0.037	0.029	25.776	0.057	0.057	0.000	0.000	0.000
266	A	268	ALA	0	-0.004	-0.011	29.161	0.276	0.276	0.000	0.000	0.000
267	A	269	VAL	0	-0.003	-0.004	24.921	0.235	0.235	0.000	0.000	0.000
268	A	270	LEU	0	0.013	0.018	26.931	0.081	0.081	0.000	0.000	0.000
269	A	271	HIS	0	0.030	0.019	28.638	0.074	0.074	0.000	0.000	0.000
270	A	272	ALA	0	0.009	0.010	30.644	0.240	0.240	0.000	0.000	0.000
271	A	273	ALA	0	0.006	0.003	27.733	0.173	0.173	0.000	0.000	0.000
272	A	274	LEU	0	0.002	-0.002	29.710	0.117	0.117	0.000	0.000	0.000
273	A	275	GLY	0	-0.021	0.003	32.085	0.258	0.258	0.000	0.000	0.000
274	A	276	VAL	0	-0.029	-0.018	31.011	0.219	0.219	0.000	0.000	0.000
275	A	277	GLY	0	0.038	0.010	32.097	0.101	0.101	0.000	0.000	0.000
276	A	278	ALA	0	-0.033	-0.019	32.722	0.159	0.159	0.000	0.000	0.000
277	A	279	GLY	0	0.000	0.003	36.325	0.221	0.221	0.000	0.000	0.000
278	A	280	ALA	0	0.003	-0.002	33.643	0.166	0.166	0.000	0.000	0.000
279	A	281	LEU	0	-0.013	-0.009	34.893	0.139	0.139	0.000	0.000	0.000
280	A	282	ALA	0	-0.028	-0.019	36.682	0.178	0.178	0.000	0.000	0.000
281	A	283	ALA	0	-0.039	-0.013	38.480	0.213	0.213	0.000	0.000	0.000
282	A	284	GLY	0	-0.017	0.002	38.457	0.116	0.116	0.000	0.000	0.000
283	A	285	GLU	-1	-0.919	-0.956	34.673	-8.848	-8.848	0.000	0.000	0.000
284	A	286	ARG	1	0.790	0.876	26.706	10.813	10.813	0.000	0.000	0.000
285	A	287	ALA	0	-0.021	-0.027	29.857	0.019	0.019	0.000	0.000	0.000
286	A	288	ASP	-1	-0.736	-0.838	24.311	-11.918	-11.918	0.000	0.000	0.000
287	A	289	ILE	0	-0.002	0.003	25.677	-0.073	-0.073	0.000	0.000	0.000
288	A	290	ALA	0	0.047	0.033	20.902	-0.265	-0.265	0.000	0.000	0.000
289	A	291	LEU	0	-0.019	-0.013	21.727	0.574	0.574	0.000	0.000	0.000
290	A	292	VAL	0	0.009	0.003	19.818	-0.756	-0.756	0.000	0.000	0.000
291	A	293	VAL	0	0.015	0.001	18.796	0.753	0.753	0.000	0.000	0.000
292	A	294	ALA	0	-0.020	-0.005	18.938	-0.721	-0.721	0.000	0.000	0.000
293	A	295	ASP	-1	-0.736	-0.844	19.410	-13.410	-13.410	0.000	0.000	0.000
294	A	296	ALA	0	0.033	0.028	19.114	0.261	0.261	0.000	0.000	0.000
295	A	297	GLY	0	0.028	-0.003	21.118	0.343	0.343	0.000	0.000	0.000
296	A	298	TRP	0	-0.016	-0.017	19.627	0.758	0.758	0.000	0.000	0.000
297	A	299	LYS	1	0.821	0.896	21.303	13.958	13.958	0.000	0.000	0.000
298	A	300	TYR	0	-0.065	-0.026	24.589	0.545	0.545	0.000	0.000	0.000
299	A	301	LEU	0	-0.001	-0.001	26.705	0.416	0.416	0.000	0.000	0.000
300	A	302	SER	0	-0.002	-0.002	29.727	0.301	0.301	0.000	0.000	0.000
301	A	303	THR	0	-0.019	0.000	32.177	0.299	0.299	0.000	0.000	0.000
302	A	304	GLY	0	0.026	0.024	33.900	0.216	0.216	0.000	0.000	0.000
303	A	305	ALA	0	0.038	0.011	33.173	-0.002	-0.002	0.000	0.000	0.000
304	A	306	TYR	0	-0.043	-0.040	26.706	-0.002	-0.002	0.000	0.000	0.000
305	A	307	ALA	0	-0.038	-0.016	32.674	-0.042	-0.042	0.000	0.000	0.000
306	A	308	GLY	0	0.036	0.027	35.942	0.065	0.065	0.000	0.000	0.000
307	A	309	SER	0	-0.040	-0.037	39.509	-0.118	-0.118	0.000	0.000	0.000
308	A	310	LEU	0	-0.041	-0.038	37.457	-0.252	-0.252	0.000	0.000	0.000
309	A	311	ASP	-1	-0.882	-0.948	39.916	-7.365	-7.365	0.000	0.000	0.000
310	A	312	ASP	-1	-0.833	-0.888	40.607	-7.338	-7.338	0.000	0.000	0.000
311	A	313	ALA	0	-0.106	-0.038	36.468	-0.122	-0.122	0.000	0.000	0.000
312	A	314	GLU	-1	-0.948	-0.973	36.730	-7.951	-7.951	0.000	0.000	0.000

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Graph

Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:3:ARG)