FMO DATABASE

FMODB ID: LZKY9

Calculation Name: 3FGP-A-Xray372

Preferred Name:
Warning: Undefined array key "pref_name" in /home/FMODBwui_src/fmodbwui/detail.php on line 446

Target Type:
Warning: Undefined array key "target_type" in /home/FMODBwui_src/fmodbwui/detail.php on line 447

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:
Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

Warning: Undefined array key "chembl_id" in /home/FMODBwui_src/fmodbwui/detail.php on line 452

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	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	312
LigandCharge	LLP=-2
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-4386415.807194
FMO2-HF: Nuclear repulsion	4268952.459105
FMO2-HF: Total energy	-117463.348089
FMO2-MP2: Total energy	-117806.784475

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.
-149.669	-147.523	-0.026	-1.018	-1.101	-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 : 0.927 / 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	-0.882	-0.932	3.801	-30.866	-28.720	-0.026	-1.018	-1.101	-0.001
4	A	6	SER	0	-0.028	-0.026	6.144	3.499	3.499	0.000	0.000	0.000	0.000
5	A	7	LEU	0	0.029	0.008	7.440	-2.619	-2.619	0.000	0.000	0.000	0.000
6	A	8	LEU	0	0.009	-0.006	8.931	-0.882	-0.882	0.000	0.000	0.000	0.000
7	A	9	GLN	0	0.030	0.021	6.226	0.591	0.591	0.000	0.000	0.000	0.000
8	A	10	ALA	0	-0.080	-0.014	5.526	-2.853	-2.853	0.000	0.000	0.000	0.000
9	A	11	LEU	0	-0.001	-0.002	6.862	2.417	2.417	0.000	0.000	0.000	0.000
10	A	12	GLY	0	-0.035	-0.018	9.663	-1.032	-1.032	0.000	0.000	0.000	0.000
11	A	13	ASN	0	-0.064	-0.052	7.621	-1.212	-1.212	0.000	0.000	0.000	0.000
12	A	14	THR	0	-0.044	-0.026	8.697	-2.153	-2.153	0.000	0.000	0.000	0.000
13	A	15	PRO	0	-0.005	-0.015	10.462	0.469	0.469	0.000	0.000	0.000	0.000
14	A	16	LEU	0	0.036	0.034	12.385	1.328	1.328	0.000	0.000	0.000	0.000
15	A	17	VAL	0	-0.033	-0.023	15.557	-0.318	-0.318	0.000	0.000	0.000	0.000
16	A	18	GLY	0	0.023	0.016	17.707	0.711	0.711	0.000	0.000	0.000	0.000
17	A	19	LEU	0	-0.040	-0.009	20.998	-0.091	-0.091	0.000	0.000	0.000	0.000
18	A	20	GLN	0	0.006	0.000	23.250	0.050	0.050	0.000	0.000	0.000	0.000
19	A	21	ARG	1	0.859	0.930	25.957	10.922	10.922	0.000	0.000	0.000	0.000
20	A	22	LEU	0	-0.016	-0.006	27.336	0.357	0.357	0.000	0.000	0.000	0.000
21	A	23	SER	0	-0.035	-0.033	26.591	0.173	0.173	0.000	0.000	0.000	0.000
22	A	24	PRO	0	-0.033	0.001	29.255	0.212	0.212	0.000	0.000	0.000	0.000
23	A	25	ARG	1	0.936	0.976	31.517	8.779	8.779	0.000	0.000	0.000	0.000
24	A	26	TRP	0	0.037	0.039	22.303	-0.092	-0.092	0.000	0.000	0.000	0.000
25	A	27	ASP	-1	-0.885	-0.939	28.493	-10.750	-10.750	0.000	0.000	0.000	0.000
26	A	28	ASP	-1	-0.832	-0.893	30.262	-9.752	-9.752	0.000	0.000	0.000	0.000
27	A	29	GLY	0	0.024	0.007	32.703	-0.008	-0.008	0.000	0.000	0.000	0.000
28	A	30	ARG	1	0.873	0.919	36.154	8.090	8.090	0.000	0.000	0.000	0.000
29	A	31	ASP	-1	-0.925	-0.958	38.812	-7.623	-7.623	0.000	0.000	0.000	0.000
30	A	32	GLY	0	-0.005	0.004	38.020	0.117	0.117	0.000	0.000	0.000	0.000
31	A	33	PRO	0	-0.011	-0.006	33.603	-0.182	-0.182	0.000	0.000	0.000	0.000
32	A	34	HIS	1	0.726	0.834	27.532	10.855	10.855	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.018	0.001	30.684	0.020	0.020	0.000	0.000	0.000	0.000
34	A	36	ARG	1	0.833	0.910	24.510	11.871	11.871	0.000	0.000	0.000	0.000
35	A	37	LEU	0	0.024	0.012	25.395	0.028	0.028	0.000	0.000	0.000	0.000
36	A	38	TRP	0	-0.002	-0.013	18.830	-0.469	-0.469	0.000	0.000	0.000	0.000
37	A	39	ALA	0	0.001	0.001	20.026	0.191	0.191	0.000	0.000	0.000	0.000
38	A	40	LYS	1	0.870	0.934	13.500	19.888	19.888	0.000	0.000	0.000	0.000
39	A	41	LEU	0	-0.016	-0.021	14.480	0.649	0.649	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.700	-0.830	14.442	-20.698	-20.698	0.000	0.000	0.000	0.000
41	A	43	ASP	-1	-0.901	-0.947	16.315	-17.644	-17.644	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.845	0.922	10.631	22.535	22.535	0.000	0.000	0.000	0.000
43	A	45	ASN	0	0.024	0.023	11.190	-3.595	-3.595	0.000	0.000	0.000	0.000
44	A	46	PRO	0	-0.009	-0.003	10.559	1.048	1.048	0.000	0.000	0.000	0.000
45	A	47	THR	0	-0.120	-0.099	12.553	0.692	0.692	0.000	0.000	0.000	0.000
46	A	48	GLY	0	-0.021	-0.005	15.329	1.058	1.058	0.000	0.000	0.000	0.000
47	A	49	SER	0	-0.037	-0.034	16.961	1.036	1.036	0.000	0.000	0.000	0.000
48	A	50	ILE	0	0.061	0.035	17.280	-0.834	-0.834	0.000	0.000	0.000	0.000
49	A	51	LLP	-2	-1.594	-1.676	18.837	-23.733	-23.733	0.000	0.000	0.000	0.000
50	A	52	ASP	-1	-0.719	-0.819	15.046	-17.629	-17.629	0.000	0.000	0.000	0.000
51	A	53	ARG	1	0.784	0.872	13.558	19.622	19.622	0.000	0.000	0.000	0.000
52	A	54	PRO	0	0.014	0.025	17.457	0.113	0.113	0.000	0.000	0.000	0.000
53	A	55	ALA	0	-0.039	-0.010	19.195	0.443	0.443	0.000	0.000	0.000	0.000
54	A	56	VAL	0	0.010	-0.004	14.857	0.417	0.417	0.000	0.000	0.000	0.000
55	A	57	ARG	1	0.978	0.996	18.149	15.450	15.450	0.000	0.000	0.000	0.000
56	A	58	MET	0	-0.043	-0.020	20.279	0.772	0.772	0.000	0.000	0.000	0.000
57	A	59	ILE	0	-0.051	-0.017	20.009	0.474	0.474	0.000	0.000	0.000	0.000
58	A	60	GLU	-1	-0.905	-0.961	17.138	-16.893	-16.893	0.000	0.000	0.000	0.000
59	A	61	GLN	0	-0.053	-0.020	21.452	-0.064	-0.064	0.000	0.000	0.000	0.000
60	A	62	ALA	0	0.034	0.016	24.706	0.447	0.447	0.000	0.000	0.000	0.000
61	A	63	GLU	-1	-0.882	-0.899	21.293	-13.440	-13.440	0.000	0.000	0.000	0.000
62	A	64	ALA	0	-0.035	-0.006	24.817	0.345	0.345	0.000	0.000	0.000	0.000
63	A	65	ASP	-1	-0.891	-0.947	26.469	-10.308	-10.308	0.000	0.000	0.000	0.000
64	A	66	GLY	0	-0.044	-0.014	28.853	0.423	0.423	0.000	0.000	0.000	0.000
65	A	67	LEU	0	-0.080	-0.052	29.715	0.371	0.371	0.000	0.000	0.000	0.000
66	A	68	LEU	0	-0.056	-0.008	24.887	0.246	0.246	0.000	0.000	0.000	0.000
67	A	69	ARG	1	0.960	0.970	27.583	9.110	9.110	0.000	0.000	0.000	0.000
68	A	70	PRO	0	0.012	-0.017	25.811	0.078	0.078	0.000	0.000	0.000	0.000
69	A	71	GLY	0	-0.008	0.011	26.573	-0.161	-0.161	0.000	0.000	0.000	0.000
70	A	72	ALA	0	-0.011	0.021	28.160	0.246	0.246	0.000	0.000	0.000	0.000
71	A	73	THR	0	-0.080	-0.043	28.164	-0.278	-0.278	0.000	0.000	0.000	0.000
72	A	74	ILE	0	0.067	0.026	24.478	0.177	0.177	0.000	0.000	0.000	0.000
73	A	75	LEU	0	-0.021	-0.011	28.497	0.074	0.074	0.000	0.000	0.000	0.000
74	A	76	GLU	-1	-0.759	-0.897	27.681	-10.400	-10.400	0.000	0.000	0.000	0.000
75	A	77	PRO	0	-0.009	0.024	30.257	0.027	0.027	0.000	0.000	0.000	0.000
76	A	78	THR	0	-0.051	-0.022	27.092	-0.162	-0.162	0.000	0.000	0.000	0.000
77	A	79	SER	0	0.016	0.001	30.208	0.023	0.023	0.000	0.000	0.000	0.000
78	A	80	GLY	0	0.002	0.001	27.619	-0.035	-0.035	0.000	0.000	0.000	0.000
79	A	81	ASN	0	-0.002	-0.025	22.566	-0.070	-0.070	0.000	0.000	0.000	0.000
80	A	82	THR	0	0.003	-0.045	22.455	-0.485	-0.485	0.000	0.000	0.000	0.000
81	A	83	GLY	0	0.036	0.010	23.373	-0.163	-0.163	0.000	0.000	0.000	0.000
82	A	84	ILE	0	0.015	0.002	19.852	-0.043	-0.043	0.000	0.000	0.000	0.000
83	A	85	SER	0	0.015	0.005	18.644	-0.176	-0.176	0.000	0.000	0.000	0.000
84	A	86	LEU	0	0.002	-0.015	19.144	-0.471	-0.471	0.000	0.000	0.000	0.000
85	A	87	ALA	0	-0.035	-0.008	21.636	0.025	0.025	0.000	0.000	0.000	0.000
86	A	88	MET	0	-0.017	0.007	14.937	-0.362	-0.362	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.041	0.006	16.874	-0.369	-0.369	0.000	0.000	0.000	0.000
88	A	90	ALA	0	-0.004	-0.010	17.891	-0.065	-0.065	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.927	0.975	18.951	12.638	12.638	0.000	0.000	0.000	0.000
90	A	92	LEU	0	-0.039	-0.025	13.008	-0.005	-0.005	0.000	0.000	0.000	0.000
91	A	93	LYS	1	0.908	0.963	16.858	16.029	16.029	0.000	0.000	0.000	0.000
92	A	94	GLY	0	-0.025	0.012	19.081	0.386	0.386	0.000	0.000	0.000	0.000
93	A	95	TYR	0	-0.069	-0.085	21.641	0.793	0.793	0.000	0.000	0.000	0.000
94	A	96	ARG	1	0.867	0.927	24.228	9.643	9.643	0.000	0.000	0.000	0.000
95	A	97	LEU	0	0.031	0.033	24.105	0.013	0.013	0.000	0.000	0.000	0.000
96	A	98	ILE	0	-0.033	-0.014	27.110	0.138	0.138	0.000	0.000	0.000	0.000
97	A	99	CYS	0	-0.029	-0.005	27.807	-0.209	-0.209	0.000	0.000	0.000	0.000
98	A	100	VAL	0	0.003	0.001	30.396	0.236	0.236	0.000	0.000	0.000	0.000
99	A	101	MET	0	-0.036	-0.015	30.214	-0.150	-0.150	0.000	0.000	0.000	0.000
100	A	102	PRO	0	0.035	0.021	34.817	0.137	0.137	0.000	0.000	0.000	0.000
101	A	103	GLU	-1	-0.892	-0.958	37.540	-7.223	-7.223	0.000	0.000	0.000	0.000
102	A	104	ASN	0	-0.051	-0.026	39.878	0.144	0.144	0.000	0.000	0.000	0.000
103	A	105	THR	0	-0.058	-0.010	33.417	-0.118	-0.118	0.000	0.000	0.000	0.000
104	A	106	SER	0	0.029	0.008	33.107	0.096	0.096	0.000	0.000	0.000	0.000
105	A	107	VAL	0	0.024	0.007	34.460	-0.025	-0.025	0.000	0.000	0.000	0.000
106	A	108	GLU	-1	-0.917	-0.968	29.998	-9.960	-9.960	0.000	0.000	0.000	0.000
107	A	109	ARG	1	0.950	0.968	28.432	9.418	9.418	0.000	0.000	0.000	0.000
108	A	110	ARG	1	0.945	0.992	28.348	8.176	8.176	0.000	0.000	0.000	0.000
109	A	111	GLN	0	0.071	0.033	29.091	0.132	0.132	0.000	0.000	0.000	0.000
110	A	112	LEU	0	-0.018	0.009	22.782	-0.283	-0.283	0.000	0.000	0.000	0.000
111	A	113	LEU	0	0.003	-0.030	24.337	-0.418	-0.418	0.000	0.000	0.000	0.000
112	A	114	GLU	-1	-0.905	-0.958	25.293	-9.607	-9.607	0.000	0.000	0.000	0.000
113	A	115	LEU	0	-0.074	-0.016	22.399	-0.073	-0.073	0.000	0.000	0.000	0.000
114	A	116	TYR	0	-0.045	-0.033	17.288	-0.589	-0.589	0.000	0.000	0.000	0.000
115	A	117	GLY	0	-0.045	-0.013	21.810	-0.318	-0.318	0.000	0.000	0.000	0.000
116	A	118	ALA	0	-0.054	-0.019	24.377	0.211	0.211	0.000	0.000	0.000	0.000
117	A	119	GLN	0	0.007	-0.001	26.626	0.346	0.346	0.000	0.000	0.000	0.000
118	A	120	ILE	0	0.005	0.000	29.961	-0.167	-0.167	0.000	0.000	0.000	0.000
119	A	121	ILE	0	0.005	0.010	32.521	0.249	0.249	0.000	0.000	0.000	0.000
120	A	122	PHE	0	-0.019	-0.026	35.253	-0.144	-0.144	0.000	0.000	0.000	0.000
121	A	123	SER	0	0.015	0.010	38.049	0.098	0.098	0.000	0.000	0.000	0.000
122	A	124	ALA	0	0.041	0.003	40.027	0.003	0.003	0.000	0.000	0.000	0.000
123	A	125	ALA	0	-0.019	-0.011	42.626	-0.132	-0.132	0.000	0.000	0.000	0.000
124	A	126	GLU	-1	-0.909	-0.943	43.416	-6.669	-6.669	0.000	0.000	0.000	0.000
125	A	127	GLY	0	0.018	0.021	43.533	0.131	0.131	0.000	0.000	0.000	0.000
126	A	128	GLY	0	0.008	-0.008	40.752	-0.111	-0.111	0.000	0.000	0.000	0.000
127	A	129	SER	0	0.023	-0.012	36.042	0.015	0.015	0.000	0.000	0.000	0.000
128	A	130	ASN	0	0.029	0.021	37.326	-0.296	-0.296	0.000	0.000	0.000	0.000
129	A	131	THR	0	0.033	0.010	40.097	0.046	0.046	0.000	0.000	0.000	0.000
130	A	132	ALA	0	-0.023	-0.009	36.219	-0.015	-0.015	0.000	0.000	0.000	0.000
131	A	133	VAL	0	0.078	0.024	35.271	-0.154	-0.154	0.000	0.000	0.000	0.000
132	A	134	ALA	0	-0.023	-0.005	37.198	-0.047	-0.047	0.000	0.000	0.000	0.000
133	A	135	THR	0	-0.010	0.012	38.198	0.008	0.008	0.000	0.000	0.000	0.000
134	A	136	ALA	0	0.030	0.010	34.513	0.000	0.000	0.000	0.000	0.000	0.000
135	A	137	LYS	1	0.962	0.978	36.637	7.651	7.651	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.968	-0.988	38.165	-6.955	-6.955	0.000	0.000	0.000	0.000
137	A	139	LEU	0	-0.014	-0.017	36.914	0.032	0.032	0.000	0.000	0.000	0.000
138	A	140	ALA	0	-0.018	0.005	35.084	0.010	0.010	0.000	0.000	0.000	0.000
139	A	141	ALA	0	-0.015	0.002	36.767	-0.014	-0.014	0.000	0.000	0.000	0.000
140	A	142	THR	0	-0.063	-0.039	39.300	0.132	0.132	0.000	0.000	0.000	0.000
141	A	143	ASN	0	-0.057	-0.049	37.170	-0.013	-0.013	0.000	0.000	0.000	0.000
142	A	144	PRO	0	0.058	0.022	37.053	-0.158	-0.158	0.000	0.000	0.000	0.000
143	A	145	SER	0	-0.028	0.003	33.331	-0.318	-0.318	0.000	0.000	0.000	0.000
144	A	146	TRP	0	-0.054	-0.022	32.255	-0.298	-0.298	0.000	0.000	0.000	0.000
145	A	147	VAL	0	0.046	0.033	29.974	0.182	0.182	0.000	0.000	0.000	0.000
146	A	148	MET	0	-0.026	-0.010	30.499	-0.173	-0.173	0.000	0.000	0.000	0.000
147	A	149	LEU	0	-0.008	-0.001	24.922	0.071	0.071	0.000	0.000	0.000	0.000
148	A	150	TYR	0	-0.051	-0.043	29.197	0.034	0.034	0.000	0.000	0.000	0.000
149	A	151	GLN	0	0.094	0.062	26.957	-0.437	-0.437	0.000	0.000	0.000	0.000
150	A	152	TYR	0	-0.029	-0.012	28.780	-0.233	-0.233	0.000	0.000	0.000	0.000
151	A	153	GLY	0	0.058	0.029	31.759	0.163	0.163	0.000	0.000	0.000	0.000
152	A	154	ASN	0	-0.046	-0.014	27.836	-0.150	-0.150	0.000	0.000	0.000	0.000
153	A	155	PRO	0	0.074	0.024	28.051	-0.365	-0.365	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.048	0.028	23.951	-0.316	-0.316	0.000	0.000	0.000	0.000
155	A	157	ASN	0	-0.056	-0.044	23.342	-1.068	-1.068	0.000	0.000	0.000	0.000
156	A	158	THR	0	0.061	0.027	23.373	-0.595	-0.595	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.877	-0.945	23.342	-13.276	-13.276	0.000	0.000	0.000	0.000
158	A	160	SER	0	-0.101	-0.050	19.118	-0.721	-0.721	0.000	0.000	0.000	0.000
159	A	161	HIS	0	0.037	0.026	18.812	-1.337	-1.337	0.000	0.000	0.000	0.000
160	A	162	TYR	0	-0.013	0.000	20.459	-0.125	-0.125	0.000	0.000	0.000	0.000
161	A	163	CYS	0	-0.073	-0.035	18.720	-0.013	-0.013	0.000	0.000	0.000	0.000
162	A	164	GLY	0	0.026	0.019	15.584	-0.983	-0.983	0.000	0.000	0.000	0.000
163	A	165	THR	0	-0.043	-0.041	16.012	-0.796	-0.796	0.000	0.000	0.000	0.000
164	A	166	GLY	0	0.046	0.024	17.488	-0.071	-0.071	0.000	0.000	0.000	0.000
165	A	167	PRO	0	-0.013	-0.006	16.347	-0.006	-0.006	0.000	0.000	0.000	0.000
166	A	168	GLU	-1	-0.726	-0.840	12.561	-23.354	-23.354	0.000	0.000	0.000	0.000
167	A	169	LEU	0	-0.007	-0.009	14.957	-0.117	-0.117	0.000	0.000	0.000	0.000
168	A	170	LEU	0	-0.019	-0.002	17.863	0.275	0.275	0.000	0.000	0.000	0.000
169	A	171	ALA	0	-0.060	-0.031	14.246	0.338	0.338	0.000	0.000	0.000	0.000
170	A	172	ASP	-1	-0.925	-0.963	13.074	-21.974	-21.974	0.000	0.000	0.000	0.000
171	A	173	LEU	0	-0.078	-0.031	15.846	0.565	0.565	0.000	0.000	0.000	0.000
172	A	174	PRO	0	0.044	0.024	18.704	0.698	0.698	0.000	0.000	0.000	0.000
173	A	175	GLU	-1	-0.975	-0.981	21.577	-12.898	-12.898	0.000	0.000	0.000	0.000
174	A	176	ILE	0	-0.009	0.010	22.504	0.640	0.640	0.000	0.000	0.000	0.000
175	A	177	THR	0	-0.014	-0.039	24.813	0.317	0.317	0.000	0.000	0.000	0.000
176	A	178	HIS	0	-0.008	0.016	27.234	0.220	0.220	0.000	0.000	0.000	0.000
177	A	179	PHE	0	0.050	0.033	22.093	-0.435	-0.435	0.000	0.000	0.000	0.000
178	A	180	VAL	0	-0.013	-0.003	25.580	0.467	0.467	0.000	0.000	0.000	0.000
179	A	181	ALA	0	0.029	0.007	24.697	-0.554	-0.554	0.000	0.000	0.000	0.000
180	A	182	GLY	0	0.028	0.010	26.464	0.485	0.485	0.000	0.000	0.000	0.000
181	A	183	LEU	0	0.002	0.009	27.940	-0.290	-0.290	0.000	0.000	0.000	0.000
182	A	184	GLY	0	0.050	0.027	29.320	0.273	0.273	0.000	0.000	0.000	0.000
183	A	185	THR	0	-0.084	-0.076	27.227	0.340	0.340	0.000	0.000	0.000	0.000
184	A	186	THR	0	-0.044	-0.041	28.948	0.328	0.328	0.000	0.000	0.000	0.000
185	A	187	GLY	0	0.071	0.042	26.018	-0.022	-0.022	0.000	0.000	0.000	0.000
186	A	188	THR	0	-0.050	-0.098	22.217	-0.433	-0.433	0.000	0.000	0.000	0.000
187	A	189	LEU	0	-0.025	-0.023	24.356	-0.152	-0.152	0.000	0.000	0.000	0.000
188	A	190	MET	0	0.002	0.042	27.125	0.098	0.098	0.000	0.000	0.000	0.000
189	A	191	GLY	0	-0.003	-0.002	24.519	0.070	0.070	0.000	0.000	0.000	0.000
190	A	192	THR	0	-0.013	-0.015	21.475	-0.251	-0.251	0.000	0.000	0.000	0.000
191	A	193	GLY	0	0.036	0.012	23.544	-0.007	-0.007	0.000	0.000	0.000	0.000
192	A	194	ARG	1	0.952	0.977	27.034	11.209	11.209	0.000	0.000	0.000	0.000
193	A	195	PHE	0	0.024	0.017	20.561	0.101	0.101	0.000	0.000	0.000	0.000
194	A	196	LEU	0	0.008	-0.010	21.884	0.074	0.074	0.000	0.000	0.000	0.000
195	A	197	ARG	1	0.881	0.935	25.253	9.766	9.766	0.000	0.000	0.000	0.000
196	A	198	GLU	-1	-0.981	-0.957	26.707	-10.157	-10.157	0.000	0.000	0.000	0.000
197	A	199	HIS	0	-0.044	-0.024	24.399	0.105	0.105	0.000	0.000	0.000	0.000
198	A	200	VAL	0	-0.049	-0.021	24.668	-0.031	-0.031	0.000	0.000	0.000	0.000
199	A	201	ALA	0	-0.008	0.000	27.520	0.248	0.248	0.000	0.000	0.000	0.000
200	A	202	ASN	0	-0.027	-0.023	31.090	0.348	0.348	0.000	0.000	0.000	0.000
201	A	203	VAL	0	-0.027	0.011	26.625	0.173	0.173	0.000	0.000	0.000	0.000
202	A	204	LYS	1	0.934	0.957	30.001	9.298	9.298	0.000	0.000	0.000	0.000
203	A	205	ILE	0	0.005	0.013	27.365	-0.376	-0.376	0.000	0.000	0.000	0.000
204	A	206	VAL	0	-0.034	-0.032	29.501	0.427	0.427	0.000	0.000	0.000	0.000
205	A	207	ALA	0	0.055	0.019	29.796	-0.345	-0.345	0.000	0.000	0.000	0.000
206	A	208	ALA	0	-0.034	-0.012	30.236	0.309	0.309	0.000	0.000	0.000	0.000
207	A	209	GLU	-1	-0.827	-0.921	31.850	-8.482	-8.482	0.000	0.000	0.000	0.000
208	A	210	PRO	0	0.025	0.027	33.959	0.084	0.084	0.000	0.000	0.000	0.000
209	A	211	ARG	1	0.923	0.956	36.507	7.668	7.668	0.000	0.000	0.000	0.000
210	A	212	TYR	0	0.044	0.021	40.227	-0.056	-0.056	0.000	0.000	0.000	0.000
211	A	213	GLY	0	-0.023	0.001	41.874	0.150	0.150	0.000	0.000	0.000	0.000
212	A	214	GLU	-1	-0.920	-0.958	40.161	-7.485	-7.485	0.000	0.000	0.000	0.000
213	A	215	GLY	0	-0.005	0.000	37.407	-0.191	-0.191	0.000	0.000	0.000	0.000
214	A	216	VAL	0	0.032	0.010	31.670	-0.042	-0.042	0.000	0.000	0.000	0.000
215	A	217	TYR	0	-0.005	-0.018	30.274	-0.126	-0.126	0.000	0.000	0.000	0.000
216	A	218	ALA	0	-0.041	-0.022	27.642	-0.237	-0.237	0.000	0.000	0.000	0.000
217	A	219	LEU	0	-0.041	-0.004	28.658	-0.211	-0.211	0.000	0.000	0.000	0.000
218	A	220	ARG	1	0.842	0.912	31.749	9.172	9.172	0.000	0.000	0.000	0.000
219	A	221	ASN	0	0.043	0.019	34.825	0.007	0.007	0.000	0.000	0.000	0.000
220	A	222	MET	0	-0.048	-0.037	36.349	0.009	0.009	0.000	0.000	0.000	0.000
221	A	223	ASP	-1	-0.943	-0.942	39.034	-7.227	-7.227	0.000	0.000	0.000	0.000
222	A	224	GLU	-1	-0.901	-0.956	40.942	-7.536	-7.536	0.000	0.000	0.000	0.000
223	A	225	GLY	0	-0.048	-0.025	39.371	0.067	0.067	0.000	0.000	0.000	0.000
224	A	226	PHE	0	-0.057	-0.020	37.407	0.123	0.123	0.000	0.000	0.000	0.000
225	A	227	VAL	0	0.046	0.008	37.580	-0.234	-0.234	0.000	0.000	0.000	0.000
226	A	228	PRO	0	-0.057	-0.024	33.127	0.048	0.048	0.000	0.000	0.000	0.000
227	A	229	GLU	-1	-0.781	-0.890	35.067	-8.586	-8.586	0.000	0.000	0.000	0.000
228	A	230	LEU	0	-0.083	-0.037	28.593	-0.003	-0.003	0.000	0.000	0.000	0.000
229	A	231	TYR	0	-0.021	-0.005	32.407	-0.058	-0.058	0.000	0.000	0.000	0.000
230	A	232	ASP	-1	-0.833	-0.944	33.573	-8.620	-8.620	0.000	0.000	0.000	0.000
231	A	233	PRO	0	-0.038	-0.042	34.778	-0.143	-0.143	0.000	0.000	0.000	0.000
232	A	234	GLU	-1	-0.953	-0.974	36.588	-8.236	-8.236	0.000	0.000	0.000	0.000
233	A	235	ILE	0	-0.052	-0.016	30.122	-0.142	-0.142	0.000	0.000	0.000	0.000
234	A	236	LEU	0	-0.015	-0.006	31.461	-0.203	-0.203	0.000	0.000	0.000	0.000
235	A	237	THR	0	-0.035	-0.004	33.473	0.144	0.144	0.000	0.000	0.000	0.000
236	A	238	ALA	0	-0.034	-0.025	34.465	0.277	0.277	0.000	0.000	0.000	0.000
237	A	239	ARG	1	0.909	0.954	34.448	8.011	8.011	0.000	0.000	0.000	0.000
238	A	240	TYR	0	0.001	0.012	34.649	0.268	0.268	0.000	0.000	0.000	0.000
239	A	241	SER	0	0.004	-0.004	35.700	-0.142	-0.142	0.000	0.000	0.000	0.000
240	A	242	VAL	0	-0.120	-0.057	33.658	0.093	0.093	0.000	0.000	0.000	0.000
241	A	243	GLY	0	0.017	0.006	36.831	0.018	0.018	0.000	0.000	0.000	0.000
242	A	244	ALA	0	0.105	0.054	36.599	-0.253	-0.253	0.000	0.000	0.000	0.000
243	A	245	VAL	0	0.052	0.027	36.469	-0.235	-0.235	0.000	0.000	0.000	0.000
244	A	246	ASP	-1	-0.865	-0.933	36.633	-8.142	-8.142	0.000	0.000	0.000	0.000
245	A	247	ALA	0	0.014	0.014	32.579	-0.250	-0.250	0.000	0.000	0.000	0.000
246	A	248	VAL	0	0.021	0.006	32.211	-0.384	-0.384	0.000	0.000	0.000	0.000
247	A	249	ARG	1	0.872	0.916	33.171	8.109	8.109	0.000	0.000	0.000	0.000
248	A	250	ARG	1	0.833	0.918	30.797	8.967	8.967	0.000	0.000	0.000	0.000
249	A	251	THR	0	0.007	-0.001	27.595	-0.400	-0.400	0.000	0.000	0.000	0.000
250	A	252	ARG	1	0.853	0.936	28.677	8.407	8.407	0.000	0.000	0.000	0.000
251	A	253	GLU	-1	-0.882	-0.933	30.390	-9.495	-9.495	0.000	0.000	0.000	0.000
252	A	254	LEU	0	0.011	0.028	23.456	-0.112	-0.112	0.000	0.000	0.000	0.000
253	A	255	VAL	0	0.003	0.008	25.748	-0.344	-0.344	0.000	0.000	0.000	0.000
254	A	256	HIS	0	-0.042	-0.020	26.825	-0.263	-0.263	0.000	0.000	0.000	0.000
255	A	257	THR	0	-0.096	-0.078	28.664	-0.028	-0.028	0.000	0.000	0.000	0.000
256	A	258	GLU	-1	-0.751	-0.898	23.479	-12.373	-12.373	0.000	0.000	0.000	0.000
257	A	259	GLY	0	-0.029	0.014	22.895	-0.559	-0.559	0.000	0.000	0.000	0.000
258	A	260	ILE	0	-0.030	-0.007	19.911	-0.605	-0.605	0.000	0.000	0.000	0.000
259	A	261	PHE	0	-0.019	-0.011	21.494	0.650	0.650	0.000	0.000	0.000	0.000
260	A	262	ALA	0	0.032	0.024	21.999	-0.480	-0.480	0.000	0.000	0.000	0.000
261	A	263	GLY	0	0.058	0.028	23.556	0.531	0.531	0.000	0.000	0.000	0.000
262	A	264	ILE	0	0.018	-0.001	25.760	0.019	0.019	0.000	0.000	0.000	0.000
263	A	265	SER	0	-0.006	-0.035	26.007	0.158	0.158	0.000	0.000	0.000	0.000
264	A	266	THR	0	0.062	0.020	23.786	-0.126	-0.126	0.000	0.000	0.000	0.000
265	A	267	GLY	0	0.020	0.021	26.250	0.063	0.063	0.000	0.000	0.000	0.000
266	A	268	ALA	0	0.001	-0.009	29.591	0.240	0.240	0.000	0.000	0.000	0.000
267	A	269	VAL	0	0.016	0.003	25.437	0.270	0.270	0.000	0.000	0.000	0.000
268	A	270	LEU	0	-0.006	0.002	26.884	0.091	0.091	0.000	0.000	0.000	0.000
269	A	271	HIS	0	0.028	0.023	29.069	0.076	0.076	0.000	0.000	0.000	0.000
270	A	272	ALA	0	0.001	0.001	31.182	0.243	0.243	0.000	0.000	0.000	0.000
271	A	273	ALA	0	0.013	0.011	28.366	0.161	0.161	0.000	0.000	0.000	0.000
272	A	274	LEU	0	0.001	-0.014	30.409	0.138	0.138	0.000	0.000	0.000	0.000
273	A	275	GLY	0	-0.019	0.009	32.681	0.231	0.231	0.000	0.000	0.000	0.000
274	A	276	VAL	0	-0.009	-0.010	31.871	0.211	0.211	0.000	0.000	0.000	0.000
275	A	277	GLY	0	0.022	-0.007	32.572	0.104	0.104	0.000	0.000	0.000	0.000
276	A	278	ALA	0	-0.030	-0.017	33.245	0.141	0.141	0.000	0.000	0.000	0.000
277	A	279	GLY	0	-0.003	-0.005	36.757	0.210	0.210	0.000	0.000	0.000	0.000
278	A	280	ALA	0	0.007	0.007	34.294	0.162	0.162	0.000	0.000	0.000	0.000
279	A	281	LEU	0	-0.029	-0.015	35.304	0.133	0.133	0.000	0.000	0.000	0.000
280	A	282	ALA	0	-0.043	-0.023	37.196	0.155	0.155	0.000	0.000	0.000	0.000
281	A	283	ALA	0	-0.020	-0.001	39.074	0.198	0.198	0.000	0.000	0.000	0.000
282	A	284	GLY	0	-0.013	0.007	38.999	0.111	0.111	0.000	0.000	0.000	0.000
283	A	285	GLU	-1	-0.997	-0.997	35.906	-8.135	-8.135	0.000	0.000	0.000	0.000
284	A	286	ARG	1	0.822	0.892	27.470	10.523	10.523	0.000	0.000	0.000	0.000
285	A	287	ALA	0	-0.047	-0.033	30.312	0.049	0.049	0.000	0.000	0.000	0.000
286	A	288	ASP	-1	-0.740	-0.854	24.697	-11.778	-11.778	0.000	0.000	0.000	0.000
287	A	289	ILE	0	-0.003	-0.002	26.149	-0.052	-0.052	0.000	0.000	0.000	0.000
288	A	290	ALA	0	0.036	0.027	21.500	-0.262	-0.262	0.000	0.000	0.000	0.000
289	A	291	LEU	0	-0.030	-0.021	22.467	0.539	0.539	0.000	0.000	0.000	0.000
290	A	292	VAL	0	0.010	0.003	20.304	-0.672	-0.672	0.000	0.000	0.000	0.000
291	A	293	VAL	0	-0.008	0.001	19.392	0.680	0.680	0.000	0.000	0.000	0.000
292	A	294	ALA	0	0.015	0.014	19.378	-0.805	-0.805	0.000	0.000	0.000	0.000
293	A	295	ASP	-1	-0.743	-0.889	19.971	-13.065	-13.065	0.000	0.000	0.000	0.000
294	A	296	ALA	0	0.038	0.024	19.331	0.258	0.258	0.000	0.000	0.000	0.000
295	A	297	GLY	0	0.014	-0.007	21.372	0.425	0.425	0.000	0.000	0.000	0.000
296	A	298	TRP	0	-0.010	-0.017	20.038	0.734	0.734	0.000	0.000	0.000	0.000
297	A	299	LYS	1	0.899	0.954	22.353	13.271	13.271	0.000	0.000	0.000	0.000
298	A	300	TYR	0	-0.053	-0.020	25.293	0.574	0.574	0.000	0.000	0.000	0.000
299	A	301	LEU	0	0.005	0.006	27.248	0.363	0.363	0.000	0.000	0.000	0.000
300	A	302	SER	0	-0.019	-0.008	29.954	0.283	0.283	0.000	0.000	0.000	0.000
301	A	303	THR	0	-0.035	-0.012	32.399	0.276	0.276	0.000	0.000	0.000	0.000
302	A	304	GLY	0	0.008	0.009	34.076	0.180	0.180	0.000	0.000	0.000	0.000
303	A	305	ALA	0	0.062	0.038	33.503	0.113	0.113	0.000	0.000	0.000	0.000
304	A	306	TYR	0	-0.062	-0.066	27.013	-0.093	-0.093	0.000	0.000	0.000	0.000
305	A	307	ALA	0	-0.061	-0.029	32.617	-0.039	-0.039	0.000	0.000	0.000	0.000
306	A	308	GLY	0	0.035	0.031	35.776	0.062	0.062	0.000	0.000	0.000	0.000
307	A	309	SER	0	-0.067	-0.056	39.537	-0.099	-0.099	0.000	0.000	0.000	0.000
308	A	310	LEU	0	-0.031	-0.041	37.601	-0.153	-0.153	0.000	0.000	0.000	0.000
309	A	311	ASP	-1	-0.918	-0.965	40.179	-7.155	-7.155	0.000	0.000	0.000	0.000
310	A	312	ASP	-1	-0.850	-0.885	41.245	-7.127	-7.127	0.000	0.000	0.000	0.000
311	A	313	ALA	0	-0.100	-0.044	36.639	-0.174	-0.174	0.000	0.000	0.000	0.000
312	A	314	GLU	-1	-0.962	-0.981	36.732	-7.791	-7.791	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Manual

Support

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