FMO DATABASE

FMODB ID: V5451

Calculation Name: 4JXU-A-Xray372

Preferred Name:

Target Type:

Ligand Name: (2s)-2-amino-6-[[3-hydroxy-2-methyl-5-(phosphonooxymethyl)pyridin-4-yl]methylideneamino]hexanoic acid

ligand 3-letter code: LLP

PDB ID: 4JXU

Chain ID: A

ChEMBL ID:

UniProt ID: Q92RC2

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	288
LigandCharge	LLP=-1
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-3919403.924076
FMO2-HF: Nuclear repulsion	3806661.298723
FMO2-HF: Total energy	-112742.625353
FMO2-MP2: Total energy	-113065.663676

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:2:ALA)

Summations of interaction energy for fragment #1(A:2:ALA)

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.
-0.368	0.901	-0.009	-0.497	-0.762	0.001

Interaction energy analysis for fragmet #1(A:2:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.010 / q_NPA : -0.015

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	4	ASP	-1	-0.841	-0.888	3.867	-1.572	-0.303	-0.009	-0.497	-0.762	0.001
4	A	5	THR	0	0.003	-0.003	5.955	0.445	0.445	0.000	0.000	0.000	0.000
5	A	6	SER	0	-0.049	-0.031	8.541	0.219	0.219	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.016	-0.016	11.271	-0.004	-0.004	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.911	0.952	10.160	0.450	0.450	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.026	-0.018	16.017	0.007	0.007	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.018	0.002	18.768	-0.011	-0.011	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.031	-0.033	18.599	0.021	0.021	0.000	0.000	0.000	0.000
11	A	12	TRP	0	0.009	0.002	20.550	-0.009	-0.009	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.000	-0.013	20.387	0.010	0.010	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.019	0.027	23.002	0.000	0.000	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.021	-0.017	21.944	0.007	0.007	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.795	-0.878	24.647	0.027	0.027	0.000	0.000	0.000	0.000
16	A	17	GLY	0	0.000	0.014	27.393	0.001	0.001	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.961	-0.971	23.769	-0.035	-0.035	0.000	0.000	0.000	0.000
18	A	19	TRP	0	-0.012	-0.012	25.416	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	LEU	0	0.013	0.021	19.784	-0.012	-0.012	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.015	0.003	19.870	0.001	0.001	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.034	-0.020	16.081	-0.010	-0.010	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.060	-0.058	11.943	0.049	0.049	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.016	0.026	13.560	-0.003	-0.003	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.004	-0.016	12.387	0.023	0.023	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.005	0.012	15.072	-0.011	-0.011	0.000	0.000	0.000	0.000
26	A	27	ILE	0	0.008	0.022	17.240	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.033	0.013	16.462	0.029	0.029	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.007	-0.023	15.880	-0.013	-0.013	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.052	-0.030	18.181	-0.006	-0.006	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.016	-0.007	20.685	-0.013	-0.013	0.000	0.000	0.000	0.000
31	A	32	HIS	0	-0.021	0.004	22.036	0.020	0.020	0.000	0.000	0.000	0.000
32	A	33	ALA	0	0.026	0.008	22.464	0.011	0.011	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.086	-0.033	14.097	0.006	0.006	0.000	0.000	0.000	0.000
34	A	35	TRP	0	-0.066	-0.037	19.215	0.032	0.032	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.036	-0.008	21.609	-0.007	-0.007	0.000	0.000	0.000	0.000
36	A	37	GLY	0	0.001	0.011	23.661	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	38	SER	0	-0.001	-0.027	24.730	-0.013	-0.013	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.016	-0.011	22.213	-0.002	-0.002	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.004	-0.006	25.642	-0.001	-0.001	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.051	-0.013	25.413	-0.002	-0.002	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.700	-0.818	27.565	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.035	-0.039	28.013	-0.004	-0.004	0.000	0.000	0.000	0.000
43	A	44	ALA	0	-0.006	0.007	29.399	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.831	0.896	29.893	0.040	0.040	0.000	0.000	0.000	0.000
45	A	46	TRP	0	0.046	0.044	31.138	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.006	-0.041	31.813	-0.007	-0.007	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.859	-0.922	34.245	-0.043	-0.043	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.017	0.005	36.686	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.010	0.008	37.848	0.003	0.003	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.019	-0.013	35.179	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.024	-0.002	36.085	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.762	-0.867	36.947	-0.015	-0.015	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.004	0.002	33.398	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.748	-0.869	36.178	-0.008	-0.008	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.018	0.000	38.356	0.003	0.003	0.000	0.000	0.000	0.000
56	A	57	HIS	1	0.802	0.880	33.401	0.015	0.015	0.000	0.000	0.000	0.000
57	A	58	CYS	0	-0.048	-0.013	34.133	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	GLN	0	0.009	-0.002	35.169	0.005	0.005	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.684	0.804	33.338	0.000	0.000	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.012	0.018	29.871	0.005	0.005	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.033	0.010	32.894	0.005	0.005	0.000	0.000	0.000	0.000
62	A	63	ARG	1	0.950	0.973	35.232	-0.006	-0.006	0.000	0.000	0.000	0.000
63	A	64	SER	0	-0.026	-0.025	32.374	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	ALA	0	-0.006	0.006	32.101	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.882	-0.943	33.070	0.027	0.027	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.061	-0.024	35.811	0.003	0.003	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.071	-0.036	28.962	0.003	0.003	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.028	-0.010	32.728	0.006	0.006	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.057	-0.014	28.539	0.003	0.003	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.831	0.882	32.935	-0.038	-0.038	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.041	-0.015	33.401	0.001	0.001	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.021	-0.014	31.929	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	MET	0	-0.014	0.029	32.346	-0.001	-0.001	0.000	0.000	0.000	0.000
74	A	75	SER	0	-0.013	-0.021	35.495	0.002	0.002	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.018	-0.003	36.784	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.813	-0.894	37.014	-0.005	-0.005	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.901	-0.937	34.729	-0.012	-0.012	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.052	-0.022	31.451	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.862	-0.965	33.223	-0.015	-0.015	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.014	-0.006	35.345	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	LEU	0	0.021	0.009	31.103	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	ALA	0	-0.005	-0.006	30.963	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	TRP	0	-0.015	-0.020	32.043	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.879	-0.915	32.699	-0.039	-0.039	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.029	-0.006	29.280	-0.005	-0.005	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.023	-0.023	29.131	-0.009	-0.009	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.809	0.893	31.071	0.034	0.034	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.815	0.942	26.094	0.074	0.074	0.000	0.000	0.000	0.000
89	A	90	PHE	0	-0.055	-0.023	24.087	-0.013	-0.013	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.788	-0.876	28.281	-0.092	-0.092	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.005	0.005	29.816	0.006	0.006	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.796	0.869	31.080	0.090	0.090	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.040	-0.025	26.052	0.003	0.003	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.019	-0.007	29.444	0.006	0.006	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.011	0.003	26.563	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.047	-0.013	24.751	0.012	0.012	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.024	0.008	26.218	-0.005	-0.005	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.898	0.944	20.229	0.046	0.046	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.044	0.032	25.586	0.000	0.000	0.000	0.000	0.000	0.000
100	A	101	MET	0	-0.046	-0.037	21.095	0.003	0.003	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.029	0.010	26.262	-0.002	-0.002	0.000	0.000	0.000	0.000
102	A	103	TRP	0	-0.049	-0.051	23.094	0.002	0.002	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.098	0.057	26.141	-0.008	-0.008	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.799	-0.854	23.470	0.122	0.122	0.000	0.000	0.000	0.000
105	A	106	HIS	0	0.019	-0.005	25.802	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.011	0.018	28.454	-0.002	-0.002	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.000	-0.014	30.911	-0.004	-0.004	0.000	0.000	0.000	0.000
108	A	109	TRP	0	-0.032	-0.019	34.663	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.007	-0.006	34.665	0.003	0.003	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.020	0.008	28.421	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.037	0.010	29.970	0.003	0.003	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.008	0.011	31.000	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.014	0.019	29.160	0.000	0.000	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.859	-0.933	31.341	0.054	0.054	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.040	0.039	32.177	0.001	0.001	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.819	-0.891	33.836	0.034	0.034	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.084	-0.038	29.249	0.002	0.002	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.017	-0.016	28.682	0.007	0.007	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.743	0.836	22.009	-0.066	-0.066	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.041	-0.002	27.254	0.000	0.000	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.001	0.003	23.669	-0.001	-0.001	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.030	-0.002	25.607	0.002	0.002	0.000	0.000	0.000	0.000
123	A	124	CYS	0	-0.064	-0.013	21.033	-0.010	-0.010	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.019	0.012	23.830	0.004	0.004	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.016	-0.015	21.212	-0.007	-0.007	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.790	-0.850	22.970	-0.133	-0.133	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.016	0.001	22.910	-0.011	-0.011	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.012	0.018	20.403	-0.002	-0.002	0.000	0.000	0.000	0.000
129	A	130	MET	0	-0.010	-0.019	19.626	0.003	0.003	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.026	0.023	24.872	0.012	0.012	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.011	-0.015	27.199	0.005	0.005	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.053	0.028	30.426	0.002	0.002	0.000	0.000	0.000	0.000
133	A	134	HIS	0	0.041	0.008	34.056	0.003	0.003	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.033	-0.008	33.159	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.033	0.029	35.025	0.001	0.001	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.041	-0.011	32.728	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.008	-0.039	32.311	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.022	-0.011	32.997	0.001	0.001	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.005	-0.014	32.736	0.001	0.001	0.000	0.000	0.000	0.000
140	A	141	LEU	0	0.010	-0.009	35.054	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	SER	0	-0.023	-0.019	31.002	0.003	0.003	0.000	0.000	0.000	0.000
142	A	143	PRO	0	-0.029	-0.004	31.552	0.000	0.000	0.000	0.000	0.000	0.000
143	A	144	PHE	0	-0.019	-0.013	27.503	0.004	0.004	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.859	0.932	32.643	-0.036	-0.036	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.859	0.931	30.971	-0.026	-0.026	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.009	0.007	32.212	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.028	-0.036	35.158	-0.002	-0.002	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.045	0.012	37.098	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.919	-0.929	38.654	0.038	0.038	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.113	-0.045	35.500	0.003	0.003	0.000	0.000	0.000	0.000
151	A	152	MET	0	-0.008	-0.004	28.811	0.008	0.008	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.051	0.035	31.839	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.058	-0.064	33.703	0.000	0.000	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.841	-0.910	35.123	0.024	0.024	0.000	0.000	0.000	0.000
155	A	156	ALA	0	0.001	0.012	32.853	-0.003	-0.003	0.000	0.000	0.000	0.000
156	A	157	LLP	-1	-0.764	-0.796	29.515	-0.020	-0.020	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.047	0.015	28.486	0.000	0.000	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.016	0.001	24.429	-0.002	-0.002	0.000	0.000	0.000	0.000
159	A	160	CYS	0	-0.029	-0.020	24.562	0.001	0.001	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.033	0.022	26.047	0.003	0.003	0.000	0.000	0.000	0.000
161	A	162	TYR	0	-0.026	-0.036	23.822	-0.003	-0.003	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.012	0.003	21.768	-0.006	-0.006	0.000	0.000	0.000	0.000
163	A	164	ASN	0	0.006	0.008	23.250	0.001	0.001	0.000	0.000	0.000	0.000
164	A	165	ASN	0	0.038	0.020	25.889	-0.003	-0.003	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.032	0.024	21.099	-0.008	-0.008	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.886	0.944	23.221	-0.077	-0.077	0.000	0.000	0.000	0.000
167	A	168	ILE	0	-0.001	0.009	24.737	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.013	0.011	24.425	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.062	-0.041	20.307	-0.016	-0.016	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.760	-0.841	23.812	0.018	0.018	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.055	0.046	26.854	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.975	0.993	20.192	0.046	0.046	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.141	-0.086	25.145	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.796	0.858	26.323	-0.014	-0.014	0.000	0.000	0.000	0.000
175	A	176	GLY	0	0.002	0.015	28.641	-0.001	-0.001	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.042	-0.006	29.407	-0.003	-0.003	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.856	-0.892	28.186	-0.036	-0.036	0.000	0.000	0.000	0.000
178	A	179	ASN	0	-0.021	-0.026	28.019	0.005	0.005	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.014	-0.007	30.166	0.000	0.000	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.027	0.023	32.559	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.027	-0.026	32.122	0.003	0.003	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.928	0.963	35.206	-0.023	-0.023	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.707	-0.858	37.132	0.025	0.025	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.027	-0.032	37.782	0.001	0.001	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.052	-0.012	40.418	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.030	-0.009	42.193	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	ASN	0	-0.054	-0.026	42.682	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.049	-0.028	39.189	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.021	-0.002	37.825	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.784	-0.889	33.708	0.009	0.009	0.000	0.000	0.000	0.000
191	A	192	THR	0	-0.003	-0.001	32.815	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.015	-0.002	29.107	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.086	-0.045	27.832	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.060	-0.024	29.546	0.000	0.000	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.047	0.013	33.145	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.017	-0.005	36.822	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.027	0.020	39.085	0.002	0.002	0.000	0.000	0.000	0.000
198	A	199	MET	0	-0.011	0.000	42.237	-0.001	-0.001	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.008	0.004	45.021	0.000	0.000	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.834	0.903	48.412	0.005	0.005	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.872	-0.948	51.446	-0.004	-0.004	0.000	0.000	0.000	0.000
202	A	203	GLY	0	-0.049	-0.016	53.166	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.002	0.021	52.439	-0.001	-0.001	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.009	-0.009	47.105	0.000	0.000	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.018	0.004	47.565	0.001	0.001	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.014	-0.027	42.280	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	PRO	0	-0.003	0.005	40.902	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.032	0.025	43.514	-0.001	-0.001	0.000	0.000	0.000	0.000
209	A	210	ALA	0	0.019	0.013	42.464	0.002	0.002	0.000	0.000	0.000	0.000
210	A	211	ASN	0	-0.025	0.007	41.015	0.002	0.002	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.892	0.942	40.177	-0.022	-0.022	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.016	-0.011	37.633	0.003	0.003	0.000	0.000	0.000	0.000
213	A	214	PHE	0	-0.064	-0.029	35.290	0.003	0.003	0.000	0.000	0.000	0.000
214	A	215	LEU	0	0.030	0.025	31.924	-0.001	-0.001	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.009	0.009	36.016	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	GLY	0	0.006	-0.009	37.200	0.000	0.000	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.033	-0.017	36.077	0.000	0.000	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.031	-0.050	35.770	-0.003	-0.003	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.770	0.873	38.684	-0.004	-0.004	0.000	0.000	0.000	0.000
220	A	221	SER	0	-0.019	-0.009	40.739	-0.001	-0.001	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.918	0.951	41.656	0.011	0.011	0.000	0.000	0.000	0.000
222	A	223	VAL	0	-0.013	-0.011	41.185	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	MET	0	-0.027	-0.012	44.081	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.010	0.034	46.743	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	LEU	0	0.021	0.005	44.879	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.026	-0.013	46.230	-0.001	-0.001	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.002	-0.011	49.718	0.001	0.001	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.990	-1.000	50.337	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.073	-0.032	51.868	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	GLY	0	-0.025	-0.005	53.712	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	PHE	0	-0.059	-0.030	51.630	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.908	-0.956	53.963	-0.001	-0.001	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.016	-0.023	48.212	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.018	0.001	50.062	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.768	-0.867	45.948	0.006	0.006	0.000	0.000	0.000	0.000
236	A	237	THR	0	-0.002	-0.010	47.423	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.044	-0.012	46.617	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.027	0.015	44.561	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.026	-0.041	44.602	0.002	0.002	0.000	0.000	0.000	0.000
240	A	241	MET	0	-0.006	-0.006	39.519	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.064	0.038	43.693	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.832	-0.890	46.588	0.004	0.004	0.000	0.000	0.000	0.000
243	A	244	PHE	0	0.027	-0.007	41.990	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.952	-0.994	43.914	0.002	0.002	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.010	0.007	45.694	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	ALA	0	-0.019	0.008	45.778	-0.001	-0.001	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.820	-0.891	47.775	-0.008	-0.008	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.787	-0.866	45.029	-0.017	-0.017	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.021	0.005	39.954	0.002	0.002	0.000	0.000	0.000	0.000
250	A	251	PHE	0	-0.020	0.002	39.292	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	THR	0	0.016	0.008	34.526	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	SER	0	0.028	0.003	37.021	-0.002	-0.002	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.066	0.034	33.910	0.004	0.004	0.000	0.000	0.000	0.000
254	A	255	ASN	0	-0.027	-0.016	29.095	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	256	TYR	0	0.011	0.020	25.157	-0.009	-0.009	0.000	0.000	0.000	0.000
256	A	257	SER	0	0.046	0.020	30.972	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.782	0.904	29.170	0.048	0.048	0.000	0.000	0.000	0.000
258	A	259	VAL	0	0.112	0.044	35.422	0.004	0.004	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.051	-0.015	32.631	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	261	PRO	0	0.061	0.036	36.983	0.003	0.003	0.000	0.000	0.000	0.000
261	A	262	VAL	0	-0.045	-0.017	36.237	-0.002	-0.002	0.000	0.000	0.000	0.000
262	A	263	THR	0	0.013	-0.003	37.640	0.000	0.000	0.000	0.000	0.000	0.000
263	A	264	ARG	1	0.853	0.929	33.122	0.018	0.018	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.025	0.018	37.611	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.774	-0.874	37.486	0.004	0.004	0.000	0.000	0.000	0.000
266	A	267	GLN	0	-0.013	-0.017	36.966	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.815	0.912	40.487	0.007	0.007	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.919	-0.968	39.108	-0.022	-0.022	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.066	-0.040	41.656	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	GLN	0	0.014	0.000	42.393	-0.003	-0.003	0.000	0.000	0.000	0.000
271	A	272	ALA	0	0.004	0.001	41.162	0.001	0.001	0.000	0.000	0.000	0.000
272	A	273	GLY	0	0.006	0.014	43.121	-0.001	-0.001	0.000	0.000	0.000	0.000
273	A	274	PRO	0	0.005	-0.006	46.198	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	275	VAL	0	0.014	0.012	47.768	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	276	THR	0	-0.033	-0.051	41.570	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	ALA	0	-0.068	-0.031	43.756	-0.002	-0.002	0.000	0.000	0.000	0.000
277	A	278	LYS	1	0.937	0.967	45.280	0.019	0.019	0.000	0.000	0.000	0.000
278	A	279	ALA	0	0.038	0.018	44.187	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.792	0.876	37.273	0.034	0.034	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.903	-0.958	42.727	-0.027	-0.027	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.025	-0.007	45.487	-0.001	-0.001	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.036	-0.029	38.873	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	MET	0	-0.064	-0.035	40.906	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.865	-0.935	43.183	-0.024	-0.024	0.000	0.000	0.000	0.000
285	A	286	TRP	0	0.016	0.005	41.394	-0.001	-0.001	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.038	-0.009	40.782	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	HIS	1	0.810	0.904	41.045	0.035	0.035	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.062	-0.015	44.459	0.000	0.000	0.000	0.000	0.000	0.000

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Overview

Highlights

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:2:ALA)