FMO DATABASE

FMODB ID: 941Z2

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	OptHSide
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	-4388282.656858
FMO2-HF: Nuclear repulsion	4270818.001751
FMO2-HF: Total energy	-117464.655107
FMO2-MP2: Total energy	-117808.017549

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.
-129.934	-127.76	-0.025	-1.026	-1.123	-0.001

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 : 0.922 / q_NPA : 0.950

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	5	ASP	-1	-0.839	-0.896	3.801	-31.572	-29.398	-0.025	-1.026	-1.123	-0.001
4	A	6	SER	0	-0.012	-0.016	6.161	3.570	3.570	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.016	0.004	7.368	-2.732	-2.732	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.014	-0.001	8.930	-1.023	-1.023	0.000	0.000	0.000	0.000
7	A	9	GLN	0	-0.026	-0.027	6.521	1.101	1.101	0.000	0.000	0.000	0.000
8	A	10	ALA	0	-0.083	-0.015	5.499	-3.149	-3.149	0.000	0.000	0.000	0.000
9	A	11	LEU	0	0.001	0.000	6.923	2.644	2.644	0.000	0.000	0.000	0.000
10	A	12	GLY	0	-0.002	-0.003	9.403	-1.212	-1.212	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.083	-0.052	7.196	-2.087	-2.087	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.027	-0.015	8.462	-2.377	-2.377	0.000	0.000	0.000	0.000
13	A	15	PRO	0	0.017	0.004	10.299	0.599	0.599	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.023	0.029	12.314	1.365	1.365	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.031	-0.025	15.417	-0.304	-0.304	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.022	0.023	17.575	0.708	0.708	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.050	-0.015	20.892	-0.117	-0.117	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.017	0.007	23.376	0.211	0.211	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.847	0.912	25.906	11.149	11.149	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.023	-0.014	27.227	0.371	0.371	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.031	-0.035	26.536	0.157	0.157	0.000	0.000	0.000	0.000
22	A	24	PRO	0	-0.034	-0.004	29.129	0.206	0.206	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.868	0.932	31.408	8.845	8.845	0.000	0.000	0.000	0.000
24	A	26	TRP	0	0.037	0.037	22.101	-0.162	-0.162	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.889	-0.942	28.438	-10.963	-10.963	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.844	-0.894	30.003	-9.909	-9.909	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.036	0.014	32.663	-0.005	-0.005	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.871	0.918	36.134	8.116	8.116	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.845	-0.907	38.756	-7.880	-7.880	0.000	0.000	0.000	0.000
30	A	32	GLY	0	-0.012	0.001	37.937	0.120	0.120	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.025	-0.009	33.368	-0.180	-0.180	0.000	0.000	0.000	0.000
32	A	34	HIS	1	0.753	0.830	27.086	10.988	10.988	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.020	0.003	30.522	0.015	0.015	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.836	0.920	24.638	11.864	11.864	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.022	0.009	25.351	0.020	0.020	0.000	0.000	0.000	0.000
36	A	38	TRP	0	-0.010	-0.021	18.726	-0.501	-0.501	0.000	0.000	0.000	0.000
37	A	39	ALA	0	-0.003	-0.002	20.011	0.192	0.192	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.837	0.923	13.139	20.650	20.650	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.016	-0.018	14.405	0.728	0.728	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.714	-0.825	14.260	-21.174	-21.174	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.902	-0.951	15.944	-18.262	-18.262	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.848	0.928	10.936	22.341	22.341	0.000	0.000	0.000	0.000
43	A	45	ASN	0	0.006	0.003	10.694	-3.483	-3.483	0.000	0.000	0.000	0.000
44	A	46	PRO	0	0.014	0.007	10.465	1.216	1.216	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.104	-0.078	12.609	0.763	0.763	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.013	0.000	15.101	1.099	1.099	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.063	-0.051	16.525	1.133	1.133	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.048	0.025	17.027	-0.652	-0.652	0.000	0.000	0.000	0.000
49	A	51	LLP	0	-0.579	-0.492	18.573	0.755	0.755	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.694	-0.806	15.119	-17.684	-17.684	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.775	0.835	13.334	20.207	20.207	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.012	0.025	17.279	0.177	0.177	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.041	-0.014	19.258	0.464	0.464	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.028	0.003	14.880	0.470	0.470	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.833	0.916	18.162	15.722	15.722	0.000	0.000	0.000	0.000
56	A	58	MET	0	-0.028	-0.016	20.044	0.816	0.816	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.045	-0.018	20.245	0.524	0.524	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.845	-0.919	16.888	-16.938	-16.938	0.000	0.000	0.000	0.000
59	A	61	GLN	0	-0.066	-0.035	21.431	-0.072	-0.072	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.033	0.014	24.555	0.453	0.453	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.807	-0.873	21.194	-13.805	-13.805	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.026	-0.002	24.670	0.353	0.353	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.893	-0.935	26.451	-10.371	-10.371	0.000	0.000	0.000	0.000
64	A	66	GLY	0	-0.039	-0.011	28.807	0.423	0.423	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.054	-0.039	29.697	0.354	0.354	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.054	-0.013	25.105	0.247	0.247	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.950	0.967	27.516	9.229	9.229	0.000	0.000	0.000	0.000
68	A	70	PRO	0	0.020	-0.013	25.833	0.088	0.088	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.003	0.015	26.594	-0.169	-0.169	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.019	0.016	28.061	0.255	0.255	0.000	0.000	0.000	0.000
71	A	73	THR	0	-0.064	-0.041	28.096	-0.219	-0.219	0.000	0.000	0.000	0.000
72	A	74	ILE	0	0.059	0.026	24.429	0.206	0.206	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.017	-0.003	28.466	0.064	0.064	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.753	-0.892	27.609	-10.563	-10.563	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.001	0.028	30.265	0.010	0.010	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.042	-0.026	27.159	-0.195	-0.195	0.000	0.000	0.000	0.000
77	A	79	SER	0	0.047	0.026	30.244	0.058	0.058	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.011	0.008	27.627	-0.037	-0.037	0.000	0.000	0.000	0.000
79	A	81	ASN	0	0.011	-0.028	22.399	-0.113	-0.113	0.000	0.000	0.000	0.000
80	A	82	THR	0	0.015	-0.018	22.509	-0.450	-0.450	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.041	0.021	23.404	-0.205	-0.205	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.019	0.001	20.053	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.002	-0.012	18.552	-0.167	-0.167	0.000	0.000	0.000	0.000
84	A	86	LEU	0	-0.011	-0.015	19.154	-0.471	-0.471	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.012	0.001	21.620	0.029	0.029	0.000	0.000	0.000	0.000
86	A	88	MET	0	-0.037	0.001	14.909	-0.342	-0.342	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.039	0.005	16.846	-0.352	-0.352	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.008	-0.011	17.867	-0.045	-0.045	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.881	0.965	18.996	12.597	12.597	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.031	-0.021	12.992	0.008	0.008	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.831	0.903	16.928	15.386	15.386	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.029	0.009	19.020	0.407	0.407	0.000	0.000	0.000	0.000
93	A	95	TYR	0	-0.066	-0.052	21.662	0.781	0.781	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.882	0.935	24.159	9.700	9.700	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.018	0.021	24.170	-0.005	-0.005	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.038	-0.015	27.075	0.140	0.140	0.000	0.000	0.000	0.000
97	A	99	CYS	0	-0.014	-0.002	27.780	-0.213	-0.213	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.006	0.002	30.396	0.242	0.242	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.040	-0.018	30.362	-0.150	-0.150	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.043	0.026	34.841	0.127	0.127	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.850	-0.937	37.567	-7.296	-7.296	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.042	-0.024	39.904	0.128	0.128	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.065	-0.012	33.369	-0.132	-0.132	0.000	0.000	0.000	0.000
104	A	106	SER	0	0.039	0.010	33.085	0.160	0.160	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.026	0.005	34.501	-0.026	-0.026	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.849	-0.919	29.995	-9.722	-9.722	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.894	0.925	28.256	9.444	9.444	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.885	0.960	28.367	8.189	8.189	0.000	0.000	0.000	0.000
109	A	111	GLN	0	0.077	0.044	29.054	0.037	0.037	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.026	-0.001	22.652	-0.313	-0.313	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.000	-0.029	24.339	-0.434	-0.434	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.877	-0.945	25.279	-9.699	-9.699	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.068	-0.015	22.235	-0.076	-0.076	0.000	0.000	0.000	0.000
114	A	116	TYR	0	-0.032	-0.027	17.138	-0.601	-0.601	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.035	-0.016	21.773	-0.312	-0.312	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.040	-0.019	24.331	0.217	0.217	0.000	0.000	0.000	0.000
117	A	119	GLN	0	0.019	0.012	26.596	0.224	0.224	0.000	0.000	0.000	0.000
118	A	120	ILE	0	-0.009	-0.007	29.804	-0.181	-0.181	0.000	0.000	0.000	0.000
119	A	121	ILE	0	-0.013	0.000	32.506	0.255	0.255	0.000	0.000	0.000	0.000
120	A	122	PHE	0	-0.009	-0.022	34.907	-0.139	-0.139	0.000	0.000	0.000	0.000
121	A	123	SER	0	0.013	0.009	38.053	0.101	0.101	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.023	0.000	40.040	-0.003	-0.003	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.029	-0.019	42.661	-0.132	-0.132	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.936	-0.955	43.445	-6.755	-6.755	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.039	0.033	43.578	0.132	0.132	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.013	-0.002	40.805	-0.114	-0.114	0.000	0.000	0.000	0.000
127	A	129	SER	0	0.006	-0.017	35.983	0.008	0.008	0.000	0.000	0.000	0.000
128	A	130	ASN	0	0.024	0.016	37.373	-0.252	-0.252	0.000	0.000	0.000	0.000
129	A	131	THR	0	0.042	0.007	40.145	0.043	0.043	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.024	0.001	36.271	-0.022	-0.022	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.055	0.016	35.132	-0.167	-0.167	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.024	-0.005	37.227	-0.052	-0.052	0.000	0.000	0.000	0.000
133	A	135	THR	0	0.022	0.012	38.426	0.002	0.002	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.020	0.008	34.540	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.956	0.971	36.633	7.774	7.774	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.959	-0.980	38.168	-7.053	-7.053	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.011	-0.019	36.975	0.028	0.028	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.026	-0.008	35.086	0.006	0.006	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.021	0.001	36.744	-0.017	-0.017	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.059	-0.029	39.223	0.142	0.142	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.034	-0.041	36.777	-0.016	-0.016	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.060	0.021	36.993	-0.164	-0.164	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.023	0.002	33.305	-0.296	-0.296	0.000	0.000	0.000	0.000
144	A	146	TRP	0	-0.076	-0.024	32.198	-0.298	-0.298	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.044	0.033	29.924	0.172	0.172	0.000	0.000	0.000	0.000
146	A	148	MET	0	-0.035	-0.013	30.479	-0.189	-0.189	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.002	0.002	24.807	0.065	0.065	0.000	0.000	0.000	0.000
148	A	150	TYR	0	-0.054	-0.055	29.204	0.019	0.019	0.000	0.000	0.000	0.000
149	A	151	GLN	0	0.024	-0.001	27.190	-0.322	-0.322	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.034	-0.021	28.662	-0.243	-0.243	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.082	0.042	31.583	0.158	0.158	0.000	0.000	0.000	0.000
152	A	154	ASN	0	-0.044	-0.011	27.541	-0.176	-0.176	0.000	0.000	0.000	0.000
153	A	155	PRO	0	0.063	0.018	27.812	-0.394	-0.394	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.053	0.030	23.713	-0.318	-0.318	0.000	0.000	0.000	0.000
155	A	157	ASN	0	-0.044	-0.041	23.089	-1.118	-1.118	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.041	0.013	22.982	-0.615	-0.615	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.833	-0.906	22.488	-14.115	-14.115	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.022	-0.021	18.797	-0.732	-0.732	0.000	0.000	0.000	0.000
159	A	161	HIS	0	0.500	0.525	18.354	-1.381	-1.381	0.000	0.000	0.000	0.000
160	A	162	TYR	0	-0.091	-0.058	20.047	-0.364	-0.364	0.000	0.000	0.000	0.000
161	A	163	CYS	0	-0.040	-0.013	18.334	0.001	0.001	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.022	0.018	15.146	-1.026	-1.026	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.039	-0.039	15.624	-0.738	-0.738	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.045	0.025	17.118	-0.087	-0.087	0.000	0.000	0.000	0.000
165	A	167	PRO	0	-0.014	-0.004	15.894	-0.005	-0.005	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.748	-0.845	12.034	-23.655	-23.655	0.000	0.000	0.000	0.000
167	A	169	LEU	0	0.001	-0.004	14.600	-0.035	-0.035	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.018	-0.005	17.543	0.304	0.304	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.056	-0.028	14.013	0.354	0.354	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.903	-0.954	12.817	-22.010	-22.010	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.076	-0.036	15.636	0.544	0.544	0.000	0.000	0.000	0.000
172	A	174	PRO	0	0.053	0.038	18.633	0.692	0.692	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.935	-0.965	21.367	-12.912	-12.912	0.000	0.000	0.000	0.000
174	A	176	ILE	0	-0.001	0.012	22.185	0.685	0.685	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.001	-0.023	24.572	0.302	0.302	0.000	0.000	0.000	0.000
176	A	178	HIS	0	-0.004	0.009	26.957	0.180	0.180	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.041	0.027	21.677	-0.458	-0.458	0.000	0.000	0.000	0.000
178	A	180	VAL	0	-0.004	0.003	25.356	0.479	0.479	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.024	0.007	24.483	-0.576	-0.576	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.017	0.005	26.194	0.481	0.481	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.016	0.017	27.619	-0.330	-0.330	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.030	0.022	28.970	0.240	0.240	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.054	-0.087	26.963	0.279	0.279	0.000	0.000	0.000	0.000
184	A	186	THR	0	0.010	-0.018	28.613	0.294	0.294	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.139	0.111	25.593	-0.027	-0.027	0.000	0.000	0.000	0.000
186	A	188	THR	0	0.014	-0.014	21.844	-0.449	-0.449	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.019	-0.012	23.975	-0.164	-0.164	0.000	0.000	0.000	0.000
188	A	190	MET	0	0.008	0.054	26.767	0.081	0.081	0.000	0.000	0.000	0.000
189	A	191	GLY	0	0.012	0.005	24.094	0.076	0.076	0.000	0.000	0.000	0.000
190	A	192	THR	0	-0.001	-0.008	21.095	-0.314	-0.314	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.019	0.009	23.173	-0.009	-0.009	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.932	0.974	26.685	11.408	11.408	0.000	0.000	0.000	0.000
193	A	195	PHE	0	0.044	0.020	20.180	0.122	0.122	0.000	0.000	0.000	0.000
194	A	196	LEU	0	0.002	-0.005	21.564	0.086	0.086	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.844	0.905	24.896	9.823	9.823	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.904	-0.916	26.292	-10.624	-10.624	0.000	0.000	0.000	0.000
197	A	199	HIS	0	-0.052	-0.030	23.857	0.100	0.100	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.044	-0.019	24.376	-0.027	-0.027	0.000	0.000	0.000	0.000
199	A	201	ALA	0	0.001	0.003	27.223	0.256	0.256	0.000	0.000	0.000	0.000
200	A	202	ASN	0	-0.054	-0.038	30.796	0.398	0.398	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.003	0.024	26.384	0.187	0.187	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.924	0.960	29.697	9.482	9.482	0.000	0.000	0.000	0.000
203	A	205	ILE	0	0.015	0.016	27.120	-0.417	-0.417	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.024	-0.024	29.236	0.429	0.429	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.032	0.015	29.530	-0.359	-0.359	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.014	-0.008	29.966	0.305	0.305	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.816	-0.893	31.572	-8.503	-8.503	0.000	0.000	0.000	0.000
208	A	210	PRO	0	0.018	0.022	33.897	0.050	0.050	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.869	0.915	36.245	7.780	7.780	0.000	0.000	0.000	0.000
210	A	212	TYR	0	0.032	0.013	39.974	-0.031	-0.031	0.000	0.000	0.000	0.000
211	A	213	GLY	0	-0.011	0.000	41.581	0.151	0.151	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.841	-0.887	39.617	-7.636	-7.636	0.000	0.000	0.000	0.000
213	A	215	GLY	0	0.006	0.004	37.024	-0.201	-0.201	0.000	0.000	0.000	0.000
214	A	216	VAL	0	0.037	0.013	31.347	-0.070	-0.070	0.000	0.000	0.000	0.000
215	A	217	TYR	0	0.013	-0.009	29.926	-0.225	-0.225	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.076	-0.047	27.337	-0.336	-0.336	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.064	-0.022	28.381	-0.336	-0.336	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.844	0.915	31.444	9.320	9.320	0.000	0.000	0.000	0.000
219	A	221	ASN	0	0.050	0.023	34.494	0.007	0.007	0.000	0.000	0.000	0.000
220	A	222	MET	0	-0.052	-0.029	36.010	0.001	0.001	0.000	0.000	0.000	0.000
221	A	223	ASP	-1	-0.924	-0.942	38.676	-7.381	-7.381	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.888	-0.940	40.594	-7.601	-7.601	0.000	0.000	0.000	0.000
223	A	225	GLY	0	-0.041	-0.018	39.118	0.069	0.069	0.000	0.000	0.000	0.000
224	A	226	PHE	0	-0.049	-0.014	37.095	0.108	0.108	0.000	0.000	0.000	0.000
225	A	227	VAL	0	0.037	0.010	37.343	-0.248	-0.248	0.000	0.000	0.000	0.000
226	A	228	PRO	0	-0.060	-0.025	32.835	0.036	0.036	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.750	-0.877	34.926	-8.730	-8.730	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.084	-0.034	28.259	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	231	TYR	0	-0.021	-0.010	31.970	-0.096	-0.096	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.826	-0.948	33.123	-8.765	-8.765	0.000	0.000	0.000	0.000
231	A	233	PRO	0	-0.040	-0.046	34.389	-0.152	-0.152	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.929	-0.955	36.250	-8.206	-8.206	0.000	0.000	0.000	0.000
233	A	235	ILE	0	-0.030	0.000	29.663	-0.156	-0.156	0.000	0.000	0.000	0.000
234	A	236	LEU	0	-0.030	-0.010	31.353	-0.226	-0.226	0.000	0.000	0.000	0.000
235	A	237	THR	0	-0.018	-0.002	33.177	0.132	0.132	0.000	0.000	0.000	0.000
236	A	238	ALA	0	-0.042	-0.026	34.179	0.278	0.278	0.000	0.000	0.000	0.000
237	A	239	ARG	1	0.887	0.930	34.167	7.992	7.992	0.000	0.000	0.000	0.000
238	A	240	TYR	0	0.015	0.015	34.403	0.200	0.200	0.000	0.000	0.000	0.000
239	A	241	SER	0	0.003	-0.021	35.451	-0.169	-0.169	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.129	-0.062	33.666	0.081	0.081	0.000	0.000	0.000	0.000
241	A	243	GLY	0	0.030	0.015	36.625	0.006	0.006	0.000	0.000	0.000	0.000
242	A	244	ALA	0	0.082	0.033	36.324	-0.268	-0.268	0.000	0.000	0.000	0.000
243	A	245	VAL	0	0.057	0.030	36.200	-0.245	-0.245	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.865	-0.927	36.481	-8.214	-8.214	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.026	0.018	32.456	-0.260	-0.260	0.000	0.000	0.000	0.000
246	A	248	VAL	0	0.009	0.008	32.056	-0.399	-0.399	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.884	0.918	32.897	8.121	8.121	0.000	0.000	0.000	0.000
248	A	250	ARG	1	0.815	0.889	30.744	9.060	9.060	0.000	0.000	0.000	0.000
249	A	251	THR	0	-0.017	-0.026	27.321	-0.410	-0.410	0.000	0.000	0.000	0.000
250	A	252	ARG	1	0.819	0.917	28.454	8.490	8.490	0.000	0.000	0.000	0.000
251	A	253	GLU	-1	-0.836	-0.892	30.239	-9.569	-9.569	0.000	0.000	0.000	0.000
252	A	254	LEU	0	0.004	0.016	23.472	-0.128	-0.128	0.000	0.000	0.000	0.000
253	A	255	VAL	0	-0.001	0.005	25.521	-0.349	-0.349	0.000	0.000	0.000	0.000
254	A	256	HIS	0	-0.034	-0.011	26.705	-0.270	-0.270	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.069	-0.059	28.843	-0.013	-0.013	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.753	-0.880	23.580	-12.441	-12.441	0.000	0.000	0.000	0.000
257	A	259	GLY	0	-0.028	0.015	23.004	-0.571	-0.571	0.000	0.000	0.000	0.000
258	A	260	ILE	0	-0.030	-0.007	19.829	-0.622	-0.622	0.000	0.000	0.000	0.000
259	A	261	PHE	0	-0.007	-0.007	21.332	0.654	0.654	0.000	0.000	0.000	0.000
260	A	262	ALA	0	0.029	0.022	21.743	-0.503	-0.503	0.000	0.000	0.000	0.000
261	A	263	GLY	0	0.060	0.018	23.252	0.533	0.533	0.000	0.000	0.000	0.000
262	A	264	ILE	0	0.042	0.012	25.384	0.003	0.003	0.000	0.000	0.000	0.000
263	A	265	SER	0	-0.019	-0.022	25.763	0.107	0.107	0.000	0.000	0.000	0.000
264	A	266	THR	0	0.046	0.015	23.582	-0.137	-0.137	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.044	0.036	26.082	0.046	0.046	0.000	0.000	0.000	0.000
266	A	268	ALA	0	-0.001	-0.009	29.456	0.229	0.229	0.000	0.000	0.000	0.000
267	A	269	VAL	0	-0.004	-0.008	25.199	0.254	0.254	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.005	0.008	27.224	0.078	0.078	0.000	0.000	0.000	0.000
269	A	271	HIS	0	0.036	0.026	28.944	0.044	0.044	0.000	0.000	0.000	0.000
270	A	272	ALA	0	0.001	0.000	30.961	0.241	0.241	0.000	0.000	0.000	0.000
271	A	273	ALA	0	0.012	0.009	28.247	0.159	0.159	0.000	0.000	0.000	0.000
272	A	274	LEU	0	-0.001	-0.011	30.269	0.135	0.135	0.000	0.000	0.000	0.000
273	A	275	GLY	0	-0.011	0.011	32.590	0.238	0.238	0.000	0.000	0.000	0.000
274	A	276	VAL	0	-0.025	-0.019	31.480	0.206	0.206	0.000	0.000	0.000	0.000
275	A	277	GLY	0	0.030	0.001	32.368	0.106	0.106	0.000	0.000	0.000	0.000
276	A	278	ALA	0	-0.030	-0.018	33.036	0.145	0.145	0.000	0.000	0.000	0.000
277	A	279	GLY	0	-0.003	-0.004	36.560	0.215	0.215	0.000	0.000	0.000	0.000
278	A	280	ALA	0	0.008	0.007	34.073	0.167	0.167	0.000	0.000	0.000	0.000
279	A	281	LEU	0	-0.027	-0.014	35.072	0.130	0.130	0.000	0.000	0.000	0.000
280	A	282	ALA	0	-0.035	-0.019	37.034	0.159	0.159	0.000	0.000	0.000	0.000
281	A	283	ALA	0	-0.029	-0.005	38.763	0.203	0.203	0.000	0.000	0.000	0.000
282	A	284	GLY	0	-0.009	0.006	38.857	0.114	0.114	0.000	0.000	0.000	0.000
283	A	285	GLU	-1	-1.000	-0.994	35.668	-8.372	-8.372	0.000	0.000	0.000	0.000
284	A	286	ARG	1	0.788	0.862	26.945	10.775	10.775	0.000	0.000	0.000	0.000
285	A	287	ALA	0	-0.036	-0.031	30.115	0.045	0.045	0.000	0.000	0.000	0.000
286	A	288	ASP	-1	-0.743	-0.834	24.472	-11.884	-11.884	0.000	0.000	0.000	0.000
287	A	289	ILE	0	0.002	-0.001	25.916	-0.066	-0.066	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.036	0.027	21.202	-0.270	-0.270	0.000	0.000	0.000	0.000
289	A	291	LEU	0	-0.026	-0.020	22.323	0.540	0.540	0.000	0.000	0.000	0.000
290	A	292	VAL	0	0.011	0.005	20.211	-0.676	-0.676	0.000	0.000	0.000	0.000
291	A	293	VAL	0	0.016	0.012	19.170	0.744	0.744	0.000	0.000	0.000	0.000
292	A	294	ALA	0	-0.023	-0.011	19.170	-0.723	-0.723	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.728	-0.855	19.517	-13.186	-13.186	0.000	0.000	0.000	0.000
294	A	296	ALA	0	0.048	0.031	18.994	0.247	0.247	0.000	0.000	0.000	0.000
295	A	297	GLY	0	0.020	-0.004	21.025	0.425	0.425	0.000	0.000	0.000	0.000
296	A	298	TRP	0	-0.002	-0.012	19.653	0.729	0.729	0.000	0.000	0.000	0.000
297	A	299	LYS	1	0.835	0.895	21.664	13.551	13.551	0.000	0.000	0.000	0.000
298	A	300	TYR	0	-0.060	-0.021	24.713	0.553	0.553	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.008	0.012	26.855	0.354	0.354	0.000	0.000	0.000	0.000
300	A	302	SER	0	-0.014	-0.003	29.680	0.279	0.279	0.000	0.000	0.000	0.000
301	A	303	THR	0	-0.029	-0.012	32.081	0.286	0.286	0.000	0.000	0.000	0.000
302	A	304	GLY	0	0.010	0.013	33.778	0.187	0.187	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.052	0.030	33.130	0.121	0.121	0.000	0.000	0.000	0.000
304	A	306	TYR	0	-0.054	-0.059	26.746	-0.096	-0.096	0.000	0.000	0.000	0.000
305	A	307	ALA	0	-0.046	-0.020	32.395	-0.039	-0.039	0.000	0.000	0.000	0.000
306	A	308	GLY	0	0.038	0.031	35.595	0.060	0.060	0.000	0.000	0.000	0.000
307	A	309	SER	0	-0.057	-0.058	39.340	-0.103	-0.103	0.000	0.000	0.000	0.000
308	A	310	LEU	0	-0.014	-0.033	37.190	-0.157	-0.157	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.910	-0.957	39.907	-7.229	-7.229	0.000	0.000	0.000	0.000
310	A	312	ASP	-1	-0.846	-0.876	40.745	-7.226	-7.226	0.000	0.000	0.000	0.000
311	A	313	ALA	0	-0.110	-0.060	36.298	-0.165	-0.165	0.000	0.000	0.000	0.000
312	A	314	GLU	-1	-0.955	-0.965	36.400	-7.740	-7.740	0.000	0.000	0.000	0.000

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