FMO DATABASE

FMODB ID: YZ2Z2

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

Total energy (hartree)

FMO2-HF: Electronic energy	-3906424.4239
FMO2-HF: Nuclear repulsion	3793682.203165
FMO2-HF: Total energy	-112742.220736
FMO2-MP2: Total energy	-113064.956334

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.
-0.036	1.348	-0.012	-0.599	-0.774	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 : -0.012 / q_NPA : -0.018

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	-0.837	-0.889	3.853	-1.225	0.159	-0.012	-0.599	-0.774	0.001
4	A	5	THR	0	0.007	-0.003	5.983	0.392	0.392	0.000	0.000	0.000	0.000
5	A	6	SER	0	-0.071	-0.037	8.713	0.196	0.196	0.000	0.000	0.000	0.000
6	A	7	PRO	0	-0.012	-0.010	11.320	-0.034	-0.034	0.000	0.000	0.000	0.000
7	A	8	ARG	1	0.926	0.958	10.810	0.441	0.441	0.000	0.000	0.000	0.000
8	A	9	SER	0	-0.026	-0.013	15.912	0.001	0.001	0.000	0.000	0.000	0.000
9	A	10	THR	0	0.027	0.000	18.592	-0.007	-0.007	0.000	0.000	0.000	0.000
10	A	11	THR	0	-0.037	-0.037	18.725	0.017	0.017	0.000	0.000	0.000	0.000
11	A	12	TRP	0	0.009	0.002	20.787	-0.002	-0.002	0.000	0.000	0.000	0.000
12	A	13	THR	0	0.001	-0.014	20.748	0.005	0.005	0.000	0.000	0.000	0.000
13	A	14	PHE	0	0.024	0.020	23.382	0.002	0.002	0.000	0.000	0.000	0.000
14	A	15	VAL	0	0.008	-0.021	22.270	0.006	0.006	0.000	0.000	0.000	0.000
15	A	16	ASP	-1	-0.822	-0.894	25.507	0.053	0.053	0.000	0.000	0.000	0.000
16	A	17	GLY	0	-0.014	-0.005	27.788	-0.001	-0.001	0.000	0.000	0.000	0.000
17	A	18	GLU	-1	-0.921	-0.948	24.061	0.001	0.001	0.000	0.000	0.000	0.000
18	A	19	TRP	0	-0.038	-0.016	25.639	-0.001	-0.001	0.000	0.000	0.000	0.000
19	A	20	LEU	0	-0.003	0.008	20.418	-0.008	-0.008	0.000	0.000	0.000	0.000
20	A	21	ALA	0	0.020	0.010	19.825	-0.002	-0.002	0.000	0.000	0.000	0.000
21	A	22	GLY	0	-0.016	-0.010	16.081	0.001	0.001	0.000	0.000	0.000	0.000
22	A	23	ASN	0	-0.063	-0.061	12.220	0.040	0.040	0.000	0.000	0.000	0.000
23	A	24	PRO	0	0.000	0.019	13.841	0.024	0.024	0.000	0.000	0.000	0.000
24	A	25	PRO	0	0.015	-0.006	12.780	0.012	0.012	0.000	0.000	0.000	0.000
25	A	26	LEU	0	0.005	0.011	15.544	-0.010	-0.010	0.000	0.000	0.000	0.000
26	A	27	ILE	0	-0.002	0.011	17.676	-0.003	-0.003	0.000	0.000	0.000	0.000
27	A	28	GLY	0	0.031	0.015	16.894	0.042	0.042	0.000	0.000	0.000	0.000
28	A	29	PRO	0	0.015	-0.023	16.663	-0.016	-0.016	0.000	0.000	0.000	0.000
29	A	30	THR	0	-0.032	-0.020	18.500	-0.012	-0.012	0.000	0.000	0.000	0.000
30	A	31	SER	0	-0.027	-0.019	21.158	-0.015	-0.015	0.000	0.000	0.000	0.000
31	A	32	HIS	0	0.003	0.029	22.287	0.016	0.016	0.000	0.000	0.000	0.000
32	A	33	ALA	0	-0.007	-0.010	22.880	0.007	0.007	0.000	0.000	0.000	0.000
33	A	34	MET	0	-0.091	-0.029	14.593	0.013	0.013	0.000	0.000	0.000	0.000
34	A	35	TRP	0	-0.069	-0.042	18.695	0.026	0.026	0.000	0.000	0.000	0.000
35	A	36	LEU	0	-0.045	-0.006	21.022	-0.008	-0.008	0.000	0.000	0.000	0.000
36	A	37	GLY	0	-0.008	0.004	23.241	-0.014	-0.014	0.000	0.000	0.000	0.000
37	A	38	SER	0	0.007	-0.019	24.598	-0.011	-0.011	0.000	0.000	0.000	0.000
38	A	39	THR	0	-0.008	-0.014	22.353	-0.004	-0.004	0.000	0.000	0.000	0.000
39	A	40	VAL	0	-0.001	-0.001	25.796	-0.003	-0.003	0.000	0.000	0.000	0.000
40	A	41	PHE	0	-0.058	-0.024	25.648	0.000	0.000	0.000	0.000	0.000	0.000
41	A	42	ASP	-1	-0.726	-0.829	27.811	0.002	0.002	0.000	0.000	0.000	0.000
42	A	43	GLY	0	-0.020	-0.026	28.257	-0.002	-0.002	0.000	0.000	0.000	0.000
43	A	44	ALA	0	0.002	0.012	29.667	0.002	0.002	0.000	0.000	0.000	0.000
44	A	45	ARG	1	0.846	0.912	30.108	0.043	0.043	0.000	0.000	0.000	0.000
45	A	46	TRP	0	0.052	0.051	31.323	0.002	0.002	0.000	0.000	0.000	0.000
46	A	47	PHE	0	-0.018	-0.053	31.977	-0.008	-0.008	0.000	0.000	0.000	0.000
47	A	48	ASP	-1	-0.879	-0.936	34.426	-0.042	-0.042	0.000	0.000	0.000	0.000
48	A	49	GLY	0	0.013	0.001	36.430	0.003	0.003	0.000	0.000	0.000	0.000
49	A	50	ILE	0	-0.007	0.018	37.679	0.004	0.004	0.000	0.000	0.000	0.000
50	A	51	ALA	0	0.001	-0.019	35.321	-0.004	-0.004	0.000	0.000	0.000	0.000
51	A	52	PRO	0	-0.007	0.002	36.512	0.003	0.003	0.000	0.000	0.000	0.000
52	A	53	ASP	-1	-0.781	-0.886	37.502	-0.014	-0.014	0.000	0.000	0.000	0.000
53	A	54	LEU	0	-0.023	-0.008	33.699	0.002	0.002	0.000	0.000	0.000	0.000
54	A	55	ASP	-1	-0.760	-0.886	36.660	-0.006	-0.006	0.000	0.000	0.000	0.000
55	A	56	LEU	0	-0.030	-0.006	39.041	0.004	0.004	0.000	0.000	0.000	0.000
56	A	57	HIS	1	0.796	0.877	33.628	0.014	0.014	0.000	0.000	0.000	0.000
57	A	58	CYS	0	-0.034	0.003	34.539	0.003	0.003	0.000	0.000	0.000	0.000
58	A	59	GLN	0	0.003	-0.004	35.579	0.005	0.005	0.000	0.000	0.000	0.000
59	A	60	ARG	1	0.677	0.788	33.367	0.001	0.001	0.000	0.000	0.000	0.000
60	A	61	VAL	0	0.000	0.015	30.264	0.004	0.004	0.000	0.000	0.000	0.000
61	A	62	ASN	0	0.033	0.010	33.459	0.006	0.006	0.000	0.000	0.000	0.000
62	A	63	ARG	1	1.001	1.009	35.834	-0.008	-0.008	0.000	0.000	0.000	0.000
63	A	64	SER	0	0.000	-0.015	32.233	0.003	0.003	0.000	0.000	0.000	0.000
64	A	65	ALA	0	0.005	0.007	32.652	0.005	0.005	0.000	0.000	0.000	0.000
65	A	66	GLU	-1	-0.926	-0.964	33.615	0.030	0.030	0.000	0.000	0.000	0.000
66	A	67	ALA	0	-0.050	-0.020	35.533	0.003	0.003	0.000	0.000	0.000	0.000
67	A	68	LEU	0	-0.072	-0.030	28.705	0.002	0.002	0.000	0.000	0.000	0.000
68	A	69	GLY	0	-0.029	-0.006	32.667	0.006	0.006	0.000	0.000	0.000	0.000
69	A	70	LEU	0	-0.059	-0.024	29.094	0.004	0.004	0.000	0.000	0.000	0.000
70	A	71	LYS	1	0.863	0.907	33.597	-0.048	-0.048	0.000	0.000	0.000	0.000
71	A	72	PRO	0	-0.051	-0.020	34.120	0.001	0.001	0.000	0.000	0.000	0.000
72	A	73	THR	0	0.039	-0.006	32.751	-0.001	-0.001	0.000	0.000	0.000	0.000
73	A	74	MET	0	-0.019	0.033	32.387	0.000	0.000	0.000	0.000	0.000	0.000
74	A	75	SER	0	0.047	0.025	35.573	0.000	0.000	0.000	0.000	0.000	0.000
75	A	76	ALA	0	0.030	-0.011	37.107	-0.001	-0.001	0.000	0.000	0.000	0.000
76	A	77	GLU	-1	-0.877	-0.931	37.729	-0.001	-0.001	0.000	0.000	0.000	0.000
77	A	78	GLU	-1	-0.920	-0.955	35.192	-0.001	-0.001	0.000	0.000	0.000	0.000
78	A	79	ILE	0	-0.064	-0.028	32.051	-0.003	-0.003	0.000	0.000	0.000	0.000
79	A	80	GLU	-1	-0.873	-0.965	33.744	-0.010	-0.010	0.000	0.000	0.000	0.000
80	A	81	GLY	0	-0.002	0.000	35.804	-0.004	-0.004	0.000	0.000	0.000	0.000
81	A	82	LEU	0	-0.002	-0.004	31.387	-0.005	-0.005	0.000	0.000	0.000	0.000
82	A	83	ALA	0	0.008	-0.001	31.323	-0.006	-0.006	0.000	0.000	0.000	0.000
83	A	84	TRP	0	-0.002	-0.015	32.330	-0.008	-0.008	0.000	0.000	0.000	0.000
84	A	85	GLU	-1	-0.900	-0.932	33.146	-0.028	-0.028	0.000	0.000	0.000	0.000
85	A	86	GLY	0	0.014	-0.009	29.652	-0.004	-0.004	0.000	0.000	0.000	0.000
86	A	87	VAL	0	-0.011	-0.013	29.319	-0.008	-0.008	0.000	0.000	0.000	0.000
87	A	88	LYS	1	0.817	0.905	31.124	0.025	0.025	0.000	0.000	0.000	0.000
88	A	89	LYS	1	0.839	0.946	26.992	0.050	0.050	0.000	0.000	0.000	0.000
89	A	90	PHE	0	-0.044	-0.014	24.061	-0.011	-0.011	0.000	0.000	0.000	0.000
90	A	91	ASP	-1	-0.803	-0.895	28.636	-0.089	-0.089	0.000	0.000	0.000	0.000
91	A	92	GLY	0	0.008	0.014	30.286	0.005	0.005	0.000	0.000	0.000	0.000
92	A	93	LYS	1	0.778	0.867	30.715	0.085	0.085	0.000	0.000	0.000	0.000
93	A	94	THR	0	-0.006	-0.006	26.427	-0.001	-0.001	0.000	0.000	0.000	0.000
94	A	95	ALA	0	-0.044	-0.023	29.564	0.005	0.005	0.000	0.000	0.000	0.000
95	A	96	ILE	0	0.007	0.011	26.713	-0.010	-0.010	0.000	0.000	0.000	0.000
96	A	97	TYR	0	-0.054	-0.022	25.128	0.011	0.011	0.000	0.000	0.000	0.000
97	A	98	VAL	0	0.034	0.015	26.394	-0.003	-0.003	0.000	0.000	0.000	0.000
98	A	99	LYS	1	0.912	0.944	20.419	0.030	0.030	0.000	0.000	0.000	0.000
99	A	100	PRO	0	0.031	0.030	25.869	0.002	0.002	0.000	0.000	0.000	0.000
100	A	101	MET	0	-0.024	-0.026	21.339	0.002	0.002	0.000	0.000	0.000	0.000
101	A	102	TYR	0	0.022	0.007	26.607	-0.001	-0.001	0.000	0.000	0.000	0.000
102	A	103	TRP	0	-0.081	-0.069	23.494	-0.001	-0.001	0.000	0.000	0.000	0.000
103	A	104	GLY	0	0.105	0.064	26.648	-0.006	-0.006	0.000	0.000	0.000	0.000
104	A	105	GLU	-1	-0.753	-0.837	23.933	0.150	0.150	0.000	0.000	0.000	0.000
105	A	106	HIS	0	-0.002	-0.007	26.391	0.008	0.008	0.000	0.000	0.000	0.000
106	A	107	GLY	0	0.022	0.026	28.971	-0.005	-0.005	0.000	0.000	0.000	0.000
107	A	108	SER	0	0.013	-0.004	30.880	-0.005	-0.005	0.000	0.000	0.000	0.000
108	A	109	TRP	0	-0.019	-0.015	34.625	0.004	0.004	0.000	0.000	0.000	0.000
109	A	110	SER	0	-0.013	0.006	34.061	0.004	0.004	0.000	0.000	0.000	0.000
110	A	111	VAL	0	0.033	0.005	28.111	-0.001	-0.001	0.000	0.000	0.000	0.000
111	A	112	VAL	0	0.026	0.000	29.441	0.004	0.004	0.000	0.000	0.000	0.000
112	A	113	ALA	0	-0.028	-0.004	30.325	-0.001	-0.001	0.000	0.000	0.000	0.000
113	A	114	VAL	0	0.013	0.012	29.353	0.002	0.002	0.000	0.000	0.000	0.000
114	A	115	ASP	-1	-0.865	-0.937	31.429	0.062	0.062	0.000	0.000	0.000	0.000
115	A	116	PRO	0	0.041	0.044	32.719	0.002	0.002	0.000	0.000	0.000	0.000
116	A	117	GLU	-1	-0.844	-0.908	34.096	0.043	0.043	0.000	0.000	0.000	0.000
117	A	118	SER	0	-0.081	-0.043	29.874	0.003	0.003	0.000	0.000	0.000	0.000
118	A	119	THR	0	-0.030	-0.035	29.274	0.007	0.007	0.000	0.000	0.000	0.000
119	A	120	ARG	1	0.789	0.880	22.381	-0.096	-0.096	0.000	0.000	0.000	0.000
120	A	121	PHE	0	0.039	-0.002	28.000	-0.001	-0.001	0.000	0.000	0.000	0.000
121	A	122	ALA	0	-0.011	0.001	23.909	0.001	0.001	0.000	0.000	0.000	0.000
122	A	123	LEU	0	-0.037	-0.003	25.878	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	124	CYS	0	-0.046	-0.012	21.161	-0.009	-0.009	0.000	0.000	0.000	0.000
124	A	125	LEU	0	0.021	0.019	24.004	0.000	0.000	0.000	0.000	0.000	0.000
125	A	126	PHE	0	0.003	-0.016	21.327	-0.005	-0.005	0.000	0.000	0.000	0.000
126	A	127	GLU	-1	-0.801	-0.868	22.965	-0.124	-0.124	0.000	0.000	0.000	0.000
127	A	128	ALA	0	-0.012	-0.004	23.007	-0.010	-0.010	0.000	0.000	0.000	0.000
128	A	129	PRO	0	0.024	0.019	20.619	-0.006	-0.006	0.000	0.000	0.000	0.000
129	A	130	MET	0	-0.025	-0.028	19.469	0.007	0.007	0.000	0.000	0.000	0.000
130	A	131	GLY	0	0.027	0.031	24.947	0.012	0.012	0.000	0.000	0.000	0.000
131	A	132	ASN	0	-0.017	-0.015	27.157	0.005	0.005	0.000	0.000	0.000	0.000
132	A	133	GLY	0	0.058	0.031	30.485	0.003	0.003	0.000	0.000	0.000	0.000
133	A	134	HIS	0	0.035	0.005	34.146	0.004	0.004	0.000	0.000	0.000	0.000
134	A	135	ALA	0	-0.020	-0.006	32.927	0.003	0.003	0.000	0.000	0.000	0.000
135	A	136	GLY	0	0.024	0.021	34.316	0.000	0.000	0.000	0.000	0.000	0.000
136	A	137	SER	0	-0.041	0.000	32.180	-0.002	-0.002	0.000	0.000	0.000	0.000
137	A	138	SER	0	-0.024	-0.047	31.950	0.004	0.004	0.000	0.000	0.000	0.000
138	A	139	LEU	0	-0.015	-0.016	32.591	0.000	0.000	0.000	0.000	0.000	0.000
139	A	140	THR	0	0.013	-0.007	32.157	0.002	0.002	0.000	0.000	0.000	0.000
140	A	141	LEU	0	-0.010	0.001	35.019	0.001	0.001	0.000	0.000	0.000	0.000
141	A	142	SER	0	0.018	0.010	30.855	0.002	0.002	0.000	0.000	0.000	0.000
142	A	143	PRO	0	-0.013	0.008	31.185	0.001	0.001	0.000	0.000	0.000	0.000
143	A	144	PHE	0	-0.020	-0.017	27.402	0.005	0.005	0.000	0.000	0.000	0.000
144	A	145	ARG	1	0.892	0.954	32.291	-0.025	-0.025	0.000	0.000	0.000	0.000
145	A	146	ARG	1	0.877	0.943	31.177	-0.017	-0.017	0.000	0.000	0.000	0.000
146	A	147	PRO	0	0.018	0.004	31.681	0.000	0.000	0.000	0.000	0.000	0.000
147	A	148	THR	0	0.042	-0.007	34.607	-0.003	-0.003	0.000	0.000	0.000	0.000
148	A	149	LEU	0	0.050	0.022	36.657	0.003	0.003	0.000	0.000	0.000	0.000
149	A	150	GLU	-1	-0.981	-0.983	38.337	0.035	0.035	0.000	0.000	0.000	0.000
150	A	151	CYS	0	-0.101	-0.036	35.145	0.002	0.002	0.000	0.000	0.000	0.000
151	A	152	MET	0	-0.001	-0.006	28.665	0.007	0.007	0.000	0.000	0.000	0.000
152	A	153	PRO	0	0.062	0.044	31.723	-0.005	-0.005	0.000	0.000	0.000	0.000
153	A	154	THR	0	-0.085	-0.086	33.171	0.001	0.001	0.000	0.000	0.000	0.000
154	A	155	ASP	-1	-0.895	-0.947	34.753	0.025	0.025	0.000	0.000	0.000	0.000
155	A	156	ALA	0	-0.025	0.009	32.234	-0.002	-0.002	0.000	0.000	0.000	0.000
156	A	157	LLP	-1	-0.827	-0.849	29.329	-0.022	-0.022	0.000	0.000	0.000	0.000
157	A	158	ALA	0	0.091	0.034	27.874	0.001	0.001	0.000	0.000	0.000	0.000
158	A	159	GLY	0	0.031	0.016	23.703	-0.003	-0.003	0.000	0.000	0.000	0.000
159	A	160	CYS	0	0.001	-0.002	24.070	-0.001	-0.001	0.000	0.000	0.000	0.000
160	A	161	LEU	0	0.020	0.009	25.501	0.001	0.001	0.000	0.000	0.000	0.000
161	A	162	TYR	0	-0.049	-0.035	23.529	-0.005	-0.005	0.000	0.000	0.000	0.000
162	A	163	PRO	0	0.006	-0.001	21.223	-0.008	-0.008	0.000	0.000	0.000	0.000
163	A	164	ASN	0	0.025	0.020	22.928	-0.001	-0.001	0.000	0.000	0.000	0.000
164	A	165	ASN	0	0.029	0.007	25.537	-0.004	-0.004	0.000	0.000	0.000	0.000
165	A	166	ALA	0	0.023	0.021	20.719	-0.009	-0.009	0.000	0.000	0.000	0.000
166	A	167	ARG	1	0.876	0.937	22.848	-0.062	-0.062	0.000	0.000	0.000	0.000
167	A	168	ILE	0	0.003	0.009	24.497	-0.005	-0.005	0.000	0.000	0.000	0.000
168	A	169	LEU	0	0.014	0.013	24.197	-0.005	-0.005	0.000	0.000	0.000	0.000
169	A	170	ASN	0	-0.056	-0.036	19.872	-0.018	-0.018	0.000	0.000	0.000	0.000
170	A	171	GLU	-1	-0.800	-0.878	23.492	0.000	0.000	0.000	0.000	0.000	0.000
171	A	172	ALA	0	0.054	0.051	26.450	-0.003	-0.003	0.000	0.000	0.000	0.000
172	A	173	ARG	1	0.987	0.998	19.817	0.077	0.077	0.000	0.000	0.000	0.000
173	A	174	SER	0	-0.160	-0.084	24.759	-0.003	-0.003	0.000	0.000	0.000	0.000
174	A	175	ARG	1	0.794	0.847	25.939	0.003	0.003	0.000	0.000	0.000	0.000
175	A	176	GLY	0	-0.016	-0.001	28.212	0.000	0.000	0.000	0.000	0.000	0.000
176	A	177	PHE	0	-0.040	-0.008	29.300	-0.002	-0.002	0.000	0.000	0.000	0.000
177	A	178	ASP	-1	-0.857	-0.891	27.883	-0.052	-0.052	0.000	0.000	0.000	0.000
178	A	179	ASN	0	-0.045	-0.034	27.813	0.005	0.005	0.000	0.000	0.000	0.000
179	A	180	ALA	0	0.014	-0.006	30.045	0.001	0.001	0.000	0.000	0.000	0.000
180	A	181	LEU	0	0.008	0.015	32.477	0.001	0.001	0.000	0.000	0.000	0.000
181	A	182	VAL	0	-0.011	-0.025	31.982	0.002	0.002	0.000	0.000	0.000	0.000
182	A	183	ARG	1	0.915	0.966	35.151	-0.011	-0.011	0.000	0.000	0.000	0.000
183	A	184	ASP	-1	-0.713	-0.879	36.793	0.019	0.019	0.000	0.000	0.000	0.000
184	A	185	MET	0	-0.015	-0.034	37.571	0.000	0.000	0.000	0.000	0.000	0.000
185	A	186	LEU	0	-0.051	-0.015	40.131	0.001	0.001	0.000	0.000	0.000	0.000
186	A	187	GLY	0	-0.070	-0.025	41.766	-0.001	-0.001	0.000	0.000	0.000	0.000
187	A	188	ASN	0	0.005	0.010	42.725	-0.003	-0.003	0.000	0.000	0.000	0.000
188	A	189	ILE	0	-0.059	-0.028	38.916	0.002	0.002	0.000	0.000	0.000	0.000
189	A	190	ALA	0	-0.021	-0.003	37.138	0.000	0.000	0.000	0.000	0.000	0.000
190	A	191	GLU	-1	-0.801	-0.915	33.472	0.004	0.004	0.000	0.000	0.000	0.000
191	A	192	THR	0	0.018	0.021	32.616	0.000	0.000	0.000	0.000	0.000	0.000
192	A	193	GLY	0	0.009	-0.005	29.192	0.004	0.004	0.000	0.000	0.000	0.000
193	A	194	SER	0	-0.077	-0.043	27.709	0.000	0.000	0.000	0.000	0.000	0.000
194	A	195	SER	0	-0.025	-0.001	29.552	-0.002	-0.002	0.000	0.000	0.000	0.000
195	A	196	ASN	0	0.021	0.013	33.137	0.002	0.002	0.000	0.000	0.000	0.000
196	A	197	ILE	0	-0.001	0.000	36.832	-0.003	-0.003	0.000	0.000	0.000	0.000
197	A	198	PHE	0	0.022	0.021	39.017	0.002	0.002	0.000	0.000	0.000	0.000
198	A	199	MET	0	-0.020	-0.005	42.227	-0.002	-0.002	0.000	0.000	0.000	0.000
199	A	200	VAL	0	-0.011	0.001	44.870	0.001	0.001	0.000	0.000	0.000	0.000
200	A	201	LYS	1	0.817	0.903	48.127	0.009	0.009	0.000	0.000	0.000	0.000
201	A	202	ASP	-1	-0.865	-0.941	51.093	-0.008	-0.008	0.000	0.000	0.000	0.000
202	A	203	GLY	0	-0.046	-0.022	53.014	0.000	0.000	0.000	0.000	0.000	0.000
203	A	204	VAL	0	0.013	0.021	52.230	0.000	0.000	0.000	0.000	0.000	0.000
204	A	205	VAL	0	-0.030	-0.017	46.778	-0.001	-0.001	0.000	0.000	0.000	0.000
205	A	206	PHE	0	0.026	0.019	47.530	0.002	0.002	0.000	0.000	0.000	0.000
206	A	207	THR	0	-0.028	-0.035	42.358	-0.001	-0.001	0.000	0.000	0.000	0.000
207	A	208	PRO	0	-0.015	0.004	40.847	0.001	0.001	0.000	0.000	0.000	0.000
208	A	209	ALA	0	0.029	0.023	43.476	0.000	0.000	0.000	0.000	0.000	0.000
209	A	210	ALA	0	-0.025	-0.006	42.284	0.001	0.001	0.000	0.000	0.000	0.000
210	A	211	ASN	0	0.042	0.030	41.005	0.001	0.001	0.000	0.000	0.000	0.000
211	A	212	ARG	1	0.981	0.993	39.831	-0.018	-0.018	0.000	0.000	0.000	0.000
212	A	213	THR	0	-0.011	0.004	37.435	0.003	0.003	0.000	0.000	0.000	0.000
213	A	214	PHE	0	-0.060	-0.031	35.212	0.002	0.002	0.000	0.000	0.000	0.000
214	A	215	LEU	0	0.024	0.025	32.151	0.000	0.000	0.000	0.000	0.000	0.000
215	A	216	ALA	0	0.016	0.019	36.219	-0.003	-0.003	0.000	0.000	0.000	0.000
216	A	217	GLY	0	-0.010	-0.029	36.986	0.001	0.001	0.000	0.000	0.000	0.000
217	A	218	ILE	0	-0.011	-0.011	36.436	0.001	0.001	0.000	0.000	0.000	0.000
218	A	219	THR	0	-0.031	-0.043	36.110	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	220	ARG	1	0.764	0.868	38.909	-0.001	-0.001	0.000	0.000	0.000	0.000
220	A	221	SER	0	0.013	0.010	40.781	0.000	0.000	0.000	0.000	0.000	0.000
221	A	222	ARG	1	0.909	0.942	42.087	0.011	0.011	0.000	0.000	0.000	0.000
222	A	223	VAL	0	0.002	-0.001	41.319	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	224	MET	0	-0.033	-0.013	44.293	0.000	0.000	0.000	0.000	0.000	0.000
224	A	225	GLY	0	0.014	0.027	46.738	0.000	0.000	0.000	0.000	0.000	0.000
225	A	226	LEU	0	-0.008	-0.006	44.978	0.000	0.000	0.000	0.000	0.000	0.000
226	A	227	LEU	0	-0.014	-0.014	46.186	0.000	0.000	0.000	0.000	0.000	0.000
227	A	228	SER	0	0.001	-0.015	49.935	0.000	0.000	0.000	0.000	0.000	0.000
228	A	229	GLU	-1	-0.990	-0.983	51.440	-0.010	-0.010	0.000	0.000	0.000	0.000
229	A	230	ALA	0	-0.083	-0.033	52.305	0.000	0.000	0.000	0.000	0.000	0.000
230	A	231	GLY	0	-0.034	-0.017	54.134	0.000	0.000	0.000	0.000	0.000	0.000
231	A	232	PHE	0	-0.061	-0.027	51.748	0.000	0.000	0.000	0.000	0.000	0.000
232	A	233	GLU	-1	-0.915	-0.957	54.023	-0.004	-0.004	0.000	0.000	0.000	0.000
233	A	234	VAL	0	-0.024	-0.026	48.256	-0.001	-0.001	0.000	0.000	0.000	0.000
234	A	235	ILE	0	-0.011	-0.003	50.246	0.001	0.001	0.000	0.000	0.000	0.000
235	A	236	GLU	-1	-0.766	-0.865	46.048	0.002	0.002	0.000	0.000	0.000	0.000
236	A	237	THR	0	0.013	-0.009	47.378	0.001	0.001	0.000	0.000	0.000	0.000
237	A	238	SER	0	-0.062	-0.021	46.426	0.001	0.001	0.000	0.000	0.000	0.000
238	A	239	LEU	0	0.020	0.019	44.405	-0.001	-0.001	0.000	0.000	0.000	0.000
239	A	240	THR	0	-0.008	-0.040	44.376	0.002	0.002	0.000	0.000	0.000	0.000
240	A	241	MET	0	0.021	-0.003	39.463	-0.001	-0.001	0.000	0.000	0.000	0.000
241	A	242	ALA	0	0.028	0.032	43.385	-0.002	-0.002	0.000	0.000	0.000	0.000
242	A	243	ASP	-1	-0.816	-0.894	46.561	-0.001	-0.001	0.000	0.000	0.000	0.000
243	A	244	PHE	0	0.009	-0.016	41.790	-0.001	-0.001	0.000	0.000	0.000	0.000
244	A	245	GLU	-1	-0.938	-0.980	43.497	-0.005	-0.005	0.000	0.000	0.000	0.000
245	A	246	GLY	0	-0.013	0.007	45.320	-0.001	-0.001	0.000	0.000	0.000	0.000
246	A	247	ALA	0	-0.024	0.001	45.362	0.000	0.000	0.000	0.000	0.000	0.000
247	A	248	ASP	-1	-0.767	-0.875	47.143	-0.013	-0.013	0.000	0.000	0.000	0.000
248	A	249	GLU	-1	-0.800	-0.882	44.775	-0.022	-0.022	0.000	0.000	0.000	0.000
249	A	250	ILE	0	0.012	0.002	39.673	0.002	0.002	0.000	0.000	0.000	0.000
250	A	251	PHE	0	-0.027	-0.004	39.217	-0.003	-0.003	0.000	0.000	0.000	0.000
251	A	252	THR	0	0.016	0.000	34.374	0.002	0.002	0.000	0.000	0.000	0.000
252	A	253	SER	0	0.054	0.018	36.972	-0.001	-0.001	0.000	0.000	0.000	0.000
253	A	254	GLY	0	0.053	0.036	33.798	0.004	0.004	0.000	0.000	0.000	0.000
254	A	255	ASN	0	-0.028	-0.030	28.779	-0.003	-0.003	0.000	0.000	0.000	0.000
255	A	256	TYR	0	0.019	0.020	25.311	-0.007	-0.007	0.000	0.000	0.000	0.000
256	A	257	SER	0	0.034	0.030	31.436	-0.005	-0.005	0.000	0.000	0.000	0.000
257	A	258	LYS	1	0.792	0.902	29.433	0.054	0.054	0.000	0.000	0.000	0.000
258	A	259	VAL	0	0.094	0.036	35.594	0.003	0.003	0.000	0.000	0.000	0.000
259	A	260	LEU	0	-0.050	-0.016	32.556	-0.004	-0.004	0.000	0.000	0.000	0.000
260	A	261	PRO	0	0.060	0.038	36.857	0.003	0.003	0.000	0.000	0.000	0.000
261	A	262	VAL	0	-0.033	-0.018	36.095	-0.003	-0.003	0.000	0.000	0.000	0.000
262	A	263	THR	0	0.021	0.005	37.331	0.001	0.001	0.000	0.000	0.000	0.000
263	A	264	ARG	1	0.869	0.947	32.835	0.031	0.031	0.000	0.000	0.000	0.000
264	A	265	LEU	0	0.036	0.031	37.257	0.000	0.000	0.000	0.000	0.000	0.000
265	A	266	GLU	-1	-0.800	-0.899	36.937	-0.008	-0.008	0.000	0.000	0.000	0.000
266	A	267	GLN	0	-0.011	-0.027	37.042	-0.004	-0.004	0.000	0.000	0.000	0.000
267	A	268	ARG	1	0.822	0.920	40.219	0.013	0.013	0.000	0.000	0.000	0.000
268	A	269	GLU	-1	-0.929	-0.970	39.295	-0.032	-0.032	0.000	0.000	0.000	0.000
269	A	270	LEU	0	-0.072	-0.032	41.358	0.002	0.002	0.000	0.000	0.000	0.000
270	A	271	GLN	0	0.020	0.000	42.310	-0.004	-0.004	0.000	0.000	0.000	0.000
271	A	272	ALA	0	0.003	0.001	41.196	0.001	0.001	0.000	0.000	0.000	0.000
272	A	273	GLY	0	0.011	0.007	43.036	0.000	0.000	0.000	0.000	0.000	0.000
273	A	274	PRO	0	-0.002	-0.001	45.906	-0.001	-0.001	0.000	0.000	0.000	0.000
274	A	275	VAL	0	0.026	0.005	47.561	-0.001	-0.001	0.000	0.000	0.000	0.000
275	A	276	THR	0	-0.028	-0.031	41.470	0.000	0.000	0.000	0.000	0.000	0.000
276	A	277	ALA	0	-0.044	-0.024	43.819	-0.001	-0.001	0.000	0.000	0.000	0.000
277	A	278	LYS	1	0.985	1.007	45.240	0.020	0.020	0.000	0.000	0.000	0.000
278	A	279	ALA	0	0.031	0.011	44.047	0.000	0.000	0.000	0.000	0.000	0.000
279	A	280	ARG	1	0.797	0.871	37.343	0.039	0.039	0.000	0.000	0.000	0.000
280	A	281	ASP	-1	-0.907	-0.959	43.033	-0.030	-0.030	0.000	0.000	0.000	0.000
281	A	282	LEU	0	-0.023	-0.012	45.820	0.000	0.000	0.000	0.000	0.000	0.000
282	A	283	TYR	0	-0.017	-0.003	39.187	-0.001	-0.001	0.000	0.000	0.000	0.000
283	A	284	MET	0	-0.053	-0.029	40.976	-0.002	-0.002	0.000	0.000	0.000	0.000
284	A	285	ASP	-1	-0.903	-0.945	43.215	-0.026	-0.026	0.000	0.000	0.000	0.000
285	A	286	TRP	0	-0.031	-0.022	41.518	0.000	0.000	0.000	0.000	0.000	0.000
286	A	287	ALA	0	-0.031	-0.022	41.090	0.000	0.000	0.000	0.000	0.000	0.000
287	A	288	HIS	1	0.821	0.910	40.840	0.035	0.035	0.000	0.000	0.000	0.000
288	A	289	ALA	0	-0.041	0.011	44.587	0.001	0.001	0.000	0.000	0.000	0.000

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Manual

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