FMO DATABASE

FMODB ID: YRV72

Calculation Name: 1XP8-A-Xray547

Preferred Name:

Target Type:

Ligand Name: phosphothiophosphoric acid-adenylate ester

Ligand 3-letter code: AGS

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1XP8

Chain ID: A

ChEMBL ID:

UniProt ID: P42443

Base Structure: X-ray

Registration Date: 2025-10-05

Reference: Sci Data 11, 1164 (2024).

DOI: https://doi.org/10.1038/s41597-024-03999-2

Apendix: None

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptAll
Protonation	MOE:Protonate 3D
Complement	MOE:Homology Modeling
Water	No
Procedure	Manual calculation
Remarks	ac.sh, 23 2024 Oct; Missing atoms/residues were imported from a 100% homology model, which was constructed by MOE.

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	312
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-4115007.94859
FMO2-HF: Nuclear repulsion	3999046.53371
FMO2-HF: Total energy	-115961.41488
FMO2-MP2: Total energy	-116299.870934

3D Structure Molmil

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:15:ALA)

Summations of interaction energy for fragment #1(A:15: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.
-1.49	-1.884	19.504	-11.186	-7.924	-0.128

Interaction energy analysis for fragmet #1(A:15:ALA)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.802 / q_NPA : 0.886

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	17	GLU	-1	-0.725	-0.865	1.765	-127.668	-128.923	19.481	-10.955	-7.271	-0.127
4	A	18	ARG	1	0.966	0.972	3.177	64.353	65.105	0.024	-0.220	-0.556	-0.001
5	A	19	SER	0	0.039	0.019	4.861	6.484	6.593	-0.001	-0.011	-0.097	0.000
6	A	20	LYS	1	0.937	0.976	7.319	30.718	30.718	0.000	0.000	0.000	0.000
7	A	21	ALA	0	0.022	0.032	8.074	3.477	3.477	0.000	0.000	0.000	0.000
8	A	22	ILE	0	-0.008	0.003	9.223	2.650	2.650	0.000	0.000	0.000	0.000
9	A	23	GLU	-1	-0.814	-0.904	11.831	-22.626	-22.626	0.000	0.000	0.000	0.000
10	A	24	THR	0	-0.029	-0.017	12.272	1.878	1.878	0.000	0.000	0.000	0.000
11	A	25	ALA	0	0.027	0.013	13.808	1.524	1.524	0.000	0.000	0.000	0.000
12	A	26	MET	0	-0.033	-0.022	15.645	0.831	0.831	0.000	0.000	0.000	0.000
13	A	27	SER	0	0.037	0.009	17.331	1.286	1.286	0.000	0.000	0.000	0.000
14	A	28	GLN	0	-0.062	-0.040	16.092	0.112	0.112	0.000	0.000	0.000	0.000
15	A	29	ILE	0	0.008	0.007	18.800	0.834	0.834	0.000	0.000	0.000	0.000
16	A	30	GLU	-1	-0.790	-0.879	21.677	-13.041	-13.041	0.000	0.000	0.000	0.000
17	A	31	LYS	1	0.901	0.949	21.659	14.115	14.115	0.000	0.000	0.000	0.000
18	A	32	ALA	0	-0.053	-0.004	24.243	0.467	0.467	0.000	0.000	0.000	0.000
19	A	33	PHE	0	-0.024	-0.021	24.387	0.431	0.431	0.000	0.000	0.000	0.000
20	A	34	GLY	0	0.042	0.040	27.103	0.375	0.375	0.000	0.000	0.000	0.000
21	A	35	LYS	1	0.850	0.890	23.492	12.936	12.936	0.000	0.000	0.000	0.000
22	A	36	GLY	0	0.047	0.032	25.596	0.430	0.430	0.000	0.000	0.000	0.000
23	A	37	SER	0	-0.080	-0.057	24.890	0.351	0.351	0.000	0.000	0.000	0.000
24	A	38	ILE	0	-0.026	-0.018	18.556	-0.192	-0.192	0.000	0.000	0.000	0.000
25	A	39	MET	0	-0.028	0.008	20.852	-0.247	-0.247	0.000	0.000	0.000	0.000
26	A	40	LYS	1	0.954	0.974	13.763	20.501	20.501	0.000	0.000	0.000	0.000
27	A	41	LEU	0	0.051	0.013	20.200	0.309	0.309	0.000	0.000	0.000	0.000
28	A	42	GLY	0	0.016	0.009	21.652	0.541	0.541	0.000	0.000	0.000	0.000
29	A	43	ALA	0	-0.087	-0.036	21.303	-0.270	-0.270	0.000	0.000	0.000	0.000
30	A	44	GLU	-1	-0.886	-0.941	22.660	-11.723	-11.723	0.000	0.000	0.000	0.000
31	A	45	SER	0	-0.065	-0.059	25.236	-0.252	-0.252	0.000	0.000	0.000	0.000
32	A	46	LYS	1	0.948	0.978	24.910	12.018	12.018	0.000	0.000	0.000	0.000
33	A	47	LEU	0	-0.025	0.003	28.748	-0.139	-0.139	0.000	0.000	0.000	0.000
34	A	48	ASP	-1	-0.910	-0.955	30.226	-8.958	-8.958	0.000	0.000	0.000	0.000
35	A	49	VAL	0	-0.044	-0.019	33.353	0.090	0.090	0.000	0.000	0.000	0.000
36	A	50	GLN	0	0.069	0.035	36.061	0.133	0.133	0.000	0.000	0.000	0.000
37	A	51	VAL	0	-0.004	-0.005	37.619	-0.090	-0.090	0.000	0.000	0.000	0.000
38	A	52	VAL	0	-0.017	0.011	40.677	0.196	0.196	0.000	0.000	0.000	0.000
39	A	53	SER	0	0.025	-0.006	42.143	-0.053	-0.053	0.000	0.000	0.000	0.000
40	A	54	THR	0	-0.059	-0.093	41.452	0.179	0.179	0.000	0.000	0.000	0.000
41	A	55	GLY	0	0.006	0.013	44.092	0.147	0.147	0.000	0.000	0.000	0.000
42	A	56	SER	0	-0.037	-0.018	43.394	0.126	0.126	0.000	0.000	0.000	0.000
43	A	57	LEU	0	0.062	0.034	40.975	-0.168	-0.168	0.000	0.000	0.000	0.000
44	A	58	SER	0	-0.008	-0.049	38.236	-0.288	-0.288	0.000	0.000	0.000	0.000
45	A	59	LEU	0	-0.022	-0.014	37.268	-0.289	-0.289	0.000	0.000	0.000	0.000
46	A	60	ASP	-1	-0.721	-0.816	37.463	-7.995	-7.995	0.000	0.000	0.000	0.000
47	A	61	LEU	0	0.021	0.028	32.893	-0.238	-0.238	0.000	0.000	0.000	0.000
48	A	62	ALA	0	-0.052	-0.033	33.221	-0.376	-0.376	0.000	0.000	0.000	0.000
49	A	63	LEU	0	-0.057	-0.044	32.834	-0.311	-0.311	0.000	0.000	0.000	0.000
50	A	64	GLY	0	-0.020	-0.003	31.483	-0.209	-0.209	0.000	0.000	0.000	0.000
51	A	65	VAL	0	0.018	0.016	32.145	-0.229	-0.229	0.000	0.000	0.000	0.000
52	A	66	GLY	0	0.101	0.056	34.368	0.166	0.166	0.000	0.000	0.000	0.000
53	A	67	GLY	0	0.004	-0.003	37.438	0.287	0.287	0.000	0.000	0.000	0.000
54	A	68	ILE	0	-0.037	-0.014	37.767	-0.280	-0.280	0.000	0.000	0.000	0.000
55	A	69	PRO	0	-0.023	-0.013	36.340	0.069	0.069	0.000	0.000	0.000	0.000
56	A	70	ARG	1	0.814	0.892	38.666	7.282	7.282	0.000	0.000	0.000	0.000
57	A	71	GLY	0	-0.004	0.005	39.587	-0.221	-0.221	0.000	0.000	0.000	0.000
58	A	72	ARG	1	0.866	0.927	32.900	9.071	9.071	0.000	0.000	0.000	0.000
59	A	73	ILE	0	0.036	0.028	39.592	0.187	0.187	0.000	0.000	0.000	0.000
60	A	74	THR	0	0.005	-0.003	39.170	-0.355	-0.355	0.000	0.000	0.000	0.000
61	A	75	GLU	-1	-0.811	-0.889	40.164	-7.673	-7.673	0.000	0.000	0.000	0.000
62	A	76	ILE	0	0.016	0.009	40.937	-0.205	-0.205	0.000	0.000	0.000	0.000
63	A	77	TYR	0	-0.031	-0.033	38.450	0.045	0.045	0.000	0.000	0.000	0.000
64	A	78	GLY	0	0.032	0.013	43.286	-0.141	-0.141	0.000	0.000	0.000	0.000
65	A	79	PRO	0	0.061	0.042	45.124	0.102	0.102	0.000	0.000	0.000	0.000
66	A	80	GLU	-1	-0.879	-0.935	48.484	-5.875	-5.875	0.000	0.000	0.000	0.000
67	A	81	SER	0	0.008	-0.007	51.419	-0.026	-0.026	0.000	0.000	0.000	0.000
68	A	82	GLY	0	-0.031	-0.021	48.385	0.006	0.006	0.000	0.000	0.000	0.000
69	A	83	GLY	0	0.051	0.014	47.908	-0.105	-0.105	0.000	0.000	0.000	0.000
70	A	84	LYS	1	0.763	0.877	46.240	6.612	6.612	0.000	0.000	0.000	0.000
71	A	85	THR	0	0.074	0.027	47.975	-0.110	-0.110	0.000	0.000	0.000	0.000
72	A	86	THR	0	-0.015	0.011	50.321	0.042	0.042	0.000	0.000	0.000	0.000
73	A	87	LEU	0	0.000	0.013	42.930	-0.018	-0.018	0.000	0.000	0.000	0.000
74	A	88	ALA	0	0.013	-0.004	47.515	-0.049	-0.049	0.000	0.000	0.000	0.000
75	A	89	LEU	0	-0.001	0.000	48.608	0.018	0.018	0.000	0.000	0.000	0.000
76	A	90	ALA	0	0.043	0.025	48.183	0.050	0.050	0.000	0.000	0.000	0.000
77	A	91	ILE	0	-0.005	-0.006	43.993	-0.044	-0.044	0.000	0.000	0.000	0.000
78	A	92	VAL	0	-0.014	-0.015	47.745	-0.016	-0.016	0.000	0.000	0.000	0.000
79	A	93	ALA	0	0.045	0.034	50.979	0.065	0.065	0.000	0.000	0.000	0.000
80	A	94	GLN	0	-0.055	-0.023	46.397	0.068	0.068	0.000	0.000	0.000	0.000
81	A	95	ALA	0	-0.005	-0.012	48.464	-0.011	-0.011	0.000	0.000	0.000	0.000
82	A	96	GLN	0	0.007	0.000	49.809	0.016	0.016	0.000	0.000	0.000	0.000
83	A	97	LYS	1	0.916	0.966	51.791	6.098	6.098	0.000	0.000	0.000	0.000
84	A	98	ALA	0	-0.041	-0.007	48.896	0.006	0.006	0.000	0.000	0.000	0.000
85	A	99	GLY	0	-0.012	0.000	50.916	-0.024	-0.024	0.000	0.000	0.000	0.000
86	A	100	GLY	0	0.001	0.012	51.450	0.044	0.044	0.000	0.000	0.000	0.000
87	A	101	THR	0	0.009	0.000	52.454	0.139	0.139	0.000	0.000	0.000	0.000
88	A	102	CYS	0	-0.057	-0.024	52.045	-0.189	-0.189	0.000	0.000	0.000	0.000
89	A	103	ALA	0	0.027	0.013	52.888	0.130	0.130	0.000	0.000	0.000	0.000
90	A	104	PHE	0	-0.039	-0.023	52.996	-0.166	-0.166	0.000	0.000	0.000	0.000
91	A	105	ILE	0	-0.020	-0.009	52.860	0.124	0.124	0.000	0.000	0.000	0.000
92	A	106	ASP	-1	-0.768	-0.874	54.670	-5.584	-5.584	0.000	0.000	0.000	0.000
93	A	107	ALA	0	-0.019	-0.026	55.702	0.102	0.102	0.000	0.000	0.000	0.000
94	A	108	GLU	-1	-0.794	-0.864	54.140	-5.890	-5.890	0.000	0.000	0.000	0.000
95	A	109	HIS	1	0.786	0.873	57.696	5.388	5.388	0.000	0.000	0.000	0.000
96	A	110	ALA	0	0.038	0.020	57.673	0.080	0.080	0.000	0.000	0.000	0.000
97	A	111	LEU	0	-0.041	-0.006	56.579	-0.031	-0.031	0.000	0.000	0.000	0.000
98	A	112	ASP	-1	-0.779	-0.886	59.094	-5.124	-5.124	0.000	0.000	0.000	0.000
99	A	113	PRO	0	0.013	-0.015	59.839	-0.078	-0.078	0.000	0.000	0.000	0.000
100	A	114	VAL	0	-0.058	-0.029	61.706	0.001	0.001	0.000	0.000	0.000	0.000
101	A	115	TYR	0	0.014	-0.001	53.675	-0.073	-0.073	0.000	0.000	0.000	0.000
102	A	116	ALA	0	0.004	0.001	56.732	-0.087	-0.087	0.000	0.000	0.000	0.000
103	A	117	ARG	1	0.970	0.986	57.173	5.028	5.028	0.000	0.000	0.000	0.000
104	A	118	ALA	0	-0.043	-0.003	58.851	-0.021	-0.021	0.000	0.000	0.000	0.000
105	A	119	LEU	0	-0.074	-0.024	52.598	-0.090	-0.090	0.000	0.000	0.000	0.000
106	A	120	GLY	0	-0.039	-0.016	53.910	-0.124	-0.124	0.000	0.000	0.000	0.000
107	A	121	VAL	0	-0.018	-0.013	54.190	-0.043	-0.043	0.000	0.000	0.000	0.000
108	A	122	ASN	0	0.005	-0.007	56.506	0.106	0.106	0.000	0.000	0.000	0.000
109	A	123	THR	0	-0.028	-0.037	59.302	-0.055	-0.055	0.000	0.000	0.000	0.000
110	A	124	ASP	-1	-0.925	-0.959	60.905	-5.027	-5.027	0.000	0.000	0.000	0.000
111	A	125	GLU	-1	-0.912	-0.931	59.760	-5.192	-5.192	0.000	0.000	0.000	0.000
112	A	126	LEU	0	-0.112	-0.043	55.083	-0.137	-0.137	0.000	0.000	0.000	0.000
113	A	127	LEU	0	0.012	-0.005	56.894	0.080	0.080	0.000	0.000	0.000	0.000
114	A	128	VAL	0	0.008	0.003	57.594	-0.115	-0.115	0.000	0.000	0.000	0.000
115	A	129	SER	0	-0.016	-0.010	58.071	0.093	0.093	0.000	0.000	0.000	0.000
116	A	130	GLN	0	-0.042	-0.034	59.094	-0.007	-0.007	0.000	0.000	0.000	0.000
117	A	131	PRO	0	-0.036	-0.015	57.299	0.061	0.061	0.000	0.000	0.000	0.000
118	A	132	ASP	-1	-0.812	-0.883	60.544	-5.067	-5.067	0.000	0.000	0.000	0.000
119	A	133	ASN	0	-0.027	-0.018	58.978	-0.079	-0.079	0.000	0.000	0.000	0.000
120	A	134	GLY	0	0.039	0.010	54.863	-0.045	-0.045	0.000	0.000	0.000	0.000
121	A	135	GLU	0	-0.022	-0.023	54.347	-0.081	-0.081	0.000	0.000	0.000	0.000
122	A	136	GLN	0	-0.006	-0.010	55.448	-0.088	-0.088	0.000	0.000	0.000	0.000
123	A	137	ALA	0	0.035	0.019	54.681	-0.023	-0.023	0.000	0.000	0.000	0.000
124	A	138	LEU	0	-0.047	-0.040	49.157	-0.116	-0.116	0.000	0.000	0.000	0.000
125	A	139	GLU	-1	-0.913	-0.954	52.005	-6.089	-6.089	0.000	0.000	0.000	0.000
126	A	140	ILE	0	0.013	0.011	54.450	-0.011	-0.011	0.000	0.000	0.000	0.000
127	A	141	MET	0	-0.006	0.004	48.178	-0.063	-0.063	0.000	0.000	0.000	0.000
128	A	142	GLU	-1	-0.846	-0.905	49.411	-6.575	-6.575	0.000	0.000	0.000	0.000
129	A	143	LEU	0	-0.023	-0.024	51.271	-0.049	-0.049	0.000	0.000	0.000	0.000
130	A	144	LEU	0	0.023	0.022	53.021	0.006	0.006	0.000	0.000	0.000	0.000
131	A	145	VAL	0	-0.003	0.013	46.667	-0.036	-0.036	0.000	0.000	0.000	0.000
132	A	146	ARG	1	0.825	0.893	49.769	6.280	6.280	0.000	0.000	0.000	0.000
133	A	147	SER	0	-0.021	-0.017	51.181	0.026	0.026	0.000	0.000	0.000	0.000
134	A	148	GLY	0	-0.057	-0.029	49.485	0.032	0.032	0.000	0.000	0.000	0.000
135	A	149	ALA	0	-0.007	0.003	50.479	-0.063	-0.063	0.000	0.000	0.000	0.000
136	A	150	ILE	0	0.012	0.014	50.923	0.083	0.083	0.000	0.000	0.000	0.000
137	A	151	ASP	-1	-0.756	-0.848	48.419	-6.752	-6.752	0.000	0.000	0.000	0.000
138	A	152	VAL	0	-0.019	-0.019	47.134	-0.213	-0.213	0.000	0.000	0.000	0.000
139	A	153	VAL	0	0.018	0.016	48.392	0.161	0.161	0.000	0.000	0.000	0.000
140	A	154	VAL	0	-0.017	-0.006	48.626	-0.184	-0.184	0.000	0.000	0.000	0.000
141	A	155	VAL	0	-0.015	-0.002	49.444	0.123	0.123	0.000	0.000	0.000	0.000
142	A	156	ASP	-1	-0.839	-0.925	50.185	-6.285	-6.285	0.000	0.000	0.000	0.000
143	A	157	SER	0	0.006	-0.025	50.764	0.104	0.104	0.000	0.000	0.000	0.000
144	A	158	VAL	0	-0.070	-0.056	46.329	0.019	0.019	0.000	0.000	0.000	0.000
145	A	159	ALA	0	-0.044	-0.020	49.638	0.003	0.003	0.000	0.000	0.000	0.000
146	A	160	ALA	0	0.073	0.050	51.714	0.056	0.056	0.000	0.000	0.000	0.000
147	A	161	LEU	0	-0.023	0.003	50.620	0.093	0.093	0.000	0.000	0.000	0.000
148	A	162	THR	0	-0.009	-0.014	53.902	-0.057	-0.057	0.000	0.000	0.000	0.000
149	A	163	PRO	0	-0.066	-0.022	54.323	0.055	0.055	0.000	0.000	0.000	0.000
150	A	164	ARG	1	0.851	0.875	57.037	5.117	5.117	0.000	0.000	0.000	0.000
151	A	165	ALA	0	-0.060	-0.039	59.386	0.074	0.074	0.000	0.000	0.000	0.000
152	A	166	GLU	-1	-0.744	-0.875	57.706	-5.631	-5.631	0.000	0.000	0.000	0.000
153	A	167	ILE	0	0.010	0.005	60.649	0.050	0.050	0.000	0.000	0.000	0.000
154	A	168	GLU	-1	-0.796	-0.862	62.569	-4.854	-4.854	0.000	0.000	0.000	0.000
155	A	169	GLY	0	-0.025	0.001	64.824	0.083	0.083	0.000	0.000	0.000	0.000
156	A	170	ASP	-1	-0.948	-0.980	62.290	-5.070	-5.070	0.000	0.000	0.000	0.000
157	A	171	MET	0	-0.044	-0.018	63.080	-0.026	-0.026	0.000	0.000	0.000	0.000
158	A	172	GLY	0	0.032	0.040	59.403	-0.070	-0.070	0.000	0.000	0.000	0.000
159	A	173	ASP	0	-0.020	-0.036	55.875	0.021	0.021	0.000	0.000	0.000	0.000
160	A	174	SER	0	-0.043	-0.052	52.978	-0.104	-0.104	0.000	0.000	0.000	0.000
161	A	175	LEU	0	0.041	0.050	54.073	-0.126	-0.126	0.000	0.000	0.000	0.000
162	A	176	PRO	0	-0.001	0.002	55.727	-0.067	-0.067	0.000	0.000	0.000	0.000
163	A	177	GLY	0	0.003	-0.005	51.552	-0.099	-0.099	0.000	0.000	0.000	0.000
164	A	178	LEU	0	-0.072	-0.043	50.853	-0.181	-0.181	0.000	0.000	0.000	0.000
165	A	179	GLN	0	0.119	0.063	50.563	0.001	0.001	0.000	0.000	0.000	0.000
166	A	180	ALA	0	-0.039	-0.019	46.568	-0.132	-0.132	0.000	0.000	0.000	0.000
167	A	181	ARG	1	0.936	0.988	46.789	6.092	6.092	0.000	0.000	0.000	0.000
168	A	182	LEU	0	-0.001	0.017	48.329	-0.091	-0.091	0.000	0.000	0.000	0.000
169	A	183	MET	0	0.024	0.024	46.102	-0.035	-0.035	0.000	0.000	0.000	0.000
170	A	184	SER	0	-0.044	-0.048	43.928	-0.184	-0.184	0.000	0.000	0.000	0.000
171	A	185	GLN	0	-0.038	-0.018	44.426	-0.221	-0.221	0.000	0.000	0.000	0.000
172	A	186	ALA	0	0.039	0.019	47.013	-0.019	-0.019	0.000	0.000	0.000	0.000
173	A	187	LEU	0	0.017	0.009	42.738	-0.058	-0.058	0.000	0.000	0.000	0.000
174	A	188	ARG	1	0.915	0.990	41.348	7.420	7.420	0.000	0.000	0.000	0.000
175	A	189	LYS	1	0.854	0.920	43.150	6.347	6.347	0.000	0.000	0.000	0.000
176	A	190	LEU	0	0.056	0.032	44.698	-0.063	-0.063	0.000	0.000	0.000	0.000
177	A	191	THR	0	0.000	-0.031	38.800	-0.098	-0.098	0.000	0.000	0.000	0.000
178	A	192	ALA	0	-0.029	0.005	41.264	-0.137	-0.137	0.000	0.000	0.000	0.000
179	A	193	ILE	0	-0.011	0.000	42.300	-0.050	-0.050	0.000	0.000	0.000	0.000
180	A	194	LEU	0	-0.004	-0.004	42.324	-0.006	-0.006	0.000	0.000	0.000	0.000
181	A	195	SER	0	-0.066	-0.048	38.895	-0.127	-0.127	0.000	0.000	0.000	0.000
182	A	196	LYS	1	0.870	0.944	40.023	7.011	7.011	0.000	0.000	0.000	0.000
183	A	197	THR	0	0.013	0.001	42.623	0.125	0.125	0.000	0.000	0.000	0.000
184	A	198	GLY	0	0.031	0.028	43.415	0.092	0.092	0.000	0.000	0.000	0.000
185	A	199	THR	0	0.023	-0.002	44.444	0.009	0.009	0.000	0.000	0.000	0.000
186	A	200	ALA	0	-0.028	-0.012	43.487	-0.223	-0.223	0.000	0.000	0.000	0.000
187	A	201	ALA	0	0.004	0.004	43.829	0.180	0.180	0.000	0.000	0.000	0.000
188	A	202	ILE	0	-0.009	-0.014	43.943	-0.227	-0.227	0.000	0.000	0.000	0.000
189	A	203	PHE	0	0.026	-0.002	44.591	0.168	0.168	0.000	0.000	0.000	0.000
190	A	204	ILE	0	0.025	0.019	45.358	-0.208	-0.208	0.000	0.000	0.000	0.000
191	A	205	ASN	0	-0.069	-0.067	43.723	0.221	0.221	0.000	0.000	0.000	0.000
192	A	206	GLN	0	0.051	0.018	46.799	-0.183	-0.183	0.000	0.000	0.000	0.000
193	A	207	VAL	-1	-0.964	-0.971	43.779	-6.872	-6.872	0.000	0.000	0.000	0.000
194	A	223	GLY	0	0.077	0.030	46.950	0.001	0.001	0.000	0.000	0.000	0.000
195	A	224	GLY	0	0.094	0.025	44.086	-0.144	-0.144	0.000	0.000	0.000	0.000
196	A	225	ARG	1	0.870	0.939	39.756	7.649	7.649	0.000	0.000	0.000	0.000
197	A	226	ALA	0	0.065	0.038	40.093	-0.229	-0.229	0.000	0.000	0.000	0.000
198	A	227	LEU	0	0.047	0.024	40.222	-0.218	-0.218	0.000	0.000	0.000	0.000
199	A	228	LYS	1	0.935	0.987	35.031	8.674	8.674	0.000	0.000	0.000	0.000
200	A	229	PHE	0	-0.029	-0.015	33.491	-0.328	-0.328	0.000	0.000	0.000	0.000
201	A	230	TYR	0	0.049	0.009	35.845	-0.196	-0.196	0.000	0.000	0.000	0.000
202	A	231	ALA	0	0.013	0.028	37.946	-0.023	-0.023	0.000	0.000	0.000	0.000
203	A	232	SER	0	-0.034	-0.020	34.881	-0.351	-0.351	0.000	0.000	0.000	0.000
204	A	233	VAL	0	0.029	0.014	34.190	-0.341	-0.341	0.000	0.000	0.000	0.000
205	A	234	ARG	1	0.778	0.888	35.812	8.630	8.630	0.000	0.000	0.000	0.000
206	A	235	LEU	0	0.041	0.022	36.631	-0.222	-0.222	0.000	0.000	0.000	0.000
207	A	236	ASP	-1	-0.832	-0.880	38.252	-7.838	-7.838	0.000	0.000	0.000	0.000
208	A	237	VAL	0	0.021	0.001	39.935	-0.085	-0.085	0.000	0.000	0.000	0.000
209	A	238	ARG	1	0.848	0.890	41.296	7.698	7.698	0.000	0.000	0.000	0.000
210	A	239	LYS	1	0.913	0.969	44.637	6.072	6.072	0.000	0.000	0.000	0.000
211	A	240	ILE	0	-0.058	-0.030	42.388	-0.102	-0.102	0.000	0.000	0.000	0.000
212	A	241	GLY	0	0.011	0.011	46.107	0.058	0.058	0.000	0.000	0.000	0.000
213	A	242	GLN	0	0.002	-0.003	48.130	-0.003	-0.003	0.000	0.000	0.000	0.000
214	A	243	PRO	0	-0.026	-0.003	51.484	-0.071	-0.071	0.000	0.000	0.000	0.000
215	A	244	THR	0	0.052	0.020	53.931	-0.078	-0.078	0.000	0.000	0.000	0.000
216	A	245	LYS	1	0.922	0.957	52.290	6.090	6.090	0.000	0.000	0.000	0.000
217	A	246	VAL	0	-0.049	-0.029	55.141	-0.037	-0.037	0.000	0.000	0.000	0.000
218	A	247	GLY	0	0.044	0.042	57.986	0.052	0.052	0.000	0.000	0.000	0.000
219	A	248	ASN	0	-0.062	-0.047	56.967	-0.204	-0.204	0.000	0.000	0.000	0.000
220	A	249	ASP	-1	-0.818	-0.918	58.129	-5.267	-5.267	0.000	0.000	0.000	0.000
221	A	250	ALA	0	-0.002	0.004	58.310	-0.108	-0.108	0.000	0.000	0.000	0.000
222	A	251	VAL	0	0.003	0.017	57.407	-0.001	-0.001	0.000	0.000	0.000	0.000
223	A	252	ALA	0	0.010	0.008	53.213	-0.073	-0.073	0.000	0.000	0.000	0.000
224	A	253	ASN	0	0.002	-0.009	51.063	0.036	0.036	0.000	0.000	0.000	0.000
225	A	254	THR	0	0.039	0.031	44.956	-0.029	-0.029	0.000	0.000	0.000	0.000
226	A	255	VAL	0	-0.021	-0.014	44.412	0.052	0.052	0.000	0.000	0.000	0.000
227	A	256	LYS	1	0.886	0.969	37.688	8.047	8.047	0.000	0.000	0.000	0.000
228	A	257	ILE	0	0.011	0.003	39.131	0.060	0.060	0.000	0.000	0.000	0.000
229	A	258	LYS	1	0.942	0.978	34.996	8.436	8.436	0.000	0.000	0.000	0.000
230	A	259	THR	0	0.027	0.002	32.696	0.022	0.022	0.000	0.000	0.000	0.000
231	A	260	VAL	0	-0.077	-0.036	32.417	-0.377	-0.377	0.000	0.000	0.000	0.000
232	A	261	LYS	1	0.763	0.862	31.759	9.125	9.125	0.000	0.000	0.000	0.000
233	A	262	ASN	0	0.067	0.031	30.534	0.316	0.316	0.000	0.000	0.000	0.000
234	A	263	LYS	1	0.880	0.952	28.222	10.505	10.505	0.000	0.000	0.000	0.000
235	A	264	VAL	0	-0.005	0.000	30.754	-0.051	-0.051	0.000	0.000	0.000	0.000
236	A	265	ALA	0	0.028	0.023	28.518	-0.213	-0.213	0.000	0.000	0.000	0.000
237	A	266	ALA	0	-0.008	-0.012	25.218	0.021	0.021	0.000	0.000	0.000	0.000
238	A	267	PRO	0	-0.029	-0.012	26.273	0.288	0.288	0.000	0.000	0.000	0.000
239	A	268	PHE	0	-0.063	-0.051	27.136	-0.299	-0.299	0.000	0.000	0.000	0.000
240	A	269	LYS	1	0.995	1.040	27.059	11.290	11.290	0.000	0.000	0.000	0.000
241	A	270	GLU	-1	-0.910	-0.971	31.604	-8.791	-8.791	0.000	0.000	0.000	0.000
242	A	271	VAL	0	0.050	0.028	35.104	-0.096	-0.096	0.000	0.000	0.000	0.000
243	A	272	GLU	-1	-0.919	-0.964	38.317	-7.671	-7.671	0.000	0.000	0.000	0.000
244	A	273	LEU	0	0.001	0.006	41.535	0.040	0.040	0.000	0.000	0.000	0.000
245	A	274	ALA	0	0.018	0.010	44.686	0.083	0.083	0.000	0.000	0.000	0.000
246	A	275	LEU	0	-0.039	-0.013	48.250	-0.008	-0.008	0.000	0.000	0.000	0.000
247	A	276	VAL	0	-0.015	-0.020	50.492	0.074	0.074	0.000	0.000	0.000	0.000
248	A	277	TYR	0	0.043	0.010	54.134	-0.021	-0.021	0.000	0.000	0.000	0.000
249	A	278	GLY	0	0.003	0.008	56.987	0.055	0.055	0.000	0.000	0.000	0.000
250	A	279	LYS	1	0.881	0.932	53.805	5.948	5.948	0.000	0.000	0.000	0.000
251	A	280	GLY	0	0.079	0.029	52.666	-0.057	-0.057	0.000	0.000	0.000	0.000
252	A	281	PHE	0	-0.010	-0.028	47.047	-0.009	-0.009	0.000	0.000	0.000	0.000
253	A	282	ASP	-1	-0.848	-0.914	49.172	-6.200	-6.200	0.000	0.000	0.000	0.000
254	A	283	GLN	0	0.043	0.002	47.209	-0.200	-0.200	0.000	0.000	0.000	0.000
255	A	284	LEU	0	0.043	0.046	47.450	-0.120	-0.120	0.000	0.000	0.000	0.000
256	A	285	SER	0	-0.004	-0.007	48.036	-0.122	-0.122	0.000	0.000	0.000	0.000
257	A	286	ASP	-1	-0.805	-0.867	42.485	-7.743	-7.743	0.000	0.000	0.000	0.000
258	A	287	LEU	0	0.017	0.023	43.631	-0.160	-0.160	0.000	0.000	0.000	0.000
259	A	288	VAL	0	-0.004	-0.014	44.401	-0.100	-0.100	0.000	0.000	0.000	0.000
260	A	289	GLY	0	-0.052	-0.019	42.941	-0.026	-0.026	0.000	0.000	0.000	0.000
261	A	290	LEU	0	0.037	0.016	36.759	-0.110	-0.110	0.000	0.000	0.000	0.000
262	A	291	ALA	0	0.047	0.014	39.594	-0.170	-0.170	0.000	0.000	0.000	0.000
263	A	292	ALA	0	-0.061	-0.023	41.828	0.023	0.023	0.000	0.000	0.000	0.000
264	A	293	ASP	-1	-0.948	-0.979	36.985	-8.239	-8.239	0.000	0.000	0.000	0.000
265	A	294	MET	0	-0.049	-0.016	35.153	-0.222	-0.222	0.000	0.000	0.000	0.000
266	A	295	ASP	-1	-0.859	-0.913	37.203	-8.265	-8.265	0.000	0.000	0.000	0.000
267	A	296	ILE	0	-0.068	-0.015	39.369	0.172	0.172	0.000	0.000	0.000	0.000
268	A	297	ILE	0	-0.041	-0.022	42.094	0.233	0.233	0.000	0.000	0.000	0.000
269	A	298	LYS	1	0.850	0.918	40.306	7.610	7.610	0.000	0.000	0.000	0.000
270	A	299	LYS	1	0.964	0.983	42.975	7.440	7.440	0.000	0.000	0.000	0.000
271	A	300	ALA	0	0.018	0.018	44.044	-0.151	-0.151	0.000	0.000	0.000	0.000
272	A	301	GLY	0	-0.001	-0.010	45.095	0.165	0.165	0.000	0.000	0.000	0.000
273	A	302	SER	0	-0.004	-0.010	46.522	-0.026	-0.026	0.000	0.000	0.000	0.000
274	A	303	PHE	0	-0.011	-0.006	49.506	0.093	0.093	0.000	0.000	0.000	0.000
275	A	304	TYR	0	0.028	0.005	45.915	-0.156	-0.156	0.000	0.000	0.000	0.000
276	A	305	SER	0	-0.033	-0.030	48.068	0.154	0.154	0.000	0.000	0.000	0.000
277	A	306	TYR	0	-0.020	-0.057	46.189	-0.259	-0.259	0.000	0.000	0.000	0.000
278	A	307	GLY	0	0.033	0.029	48.084	0.119	0.119	0.000	0.000	0.000	0.000
279	A	308	ASP	-1	-0.946	-0.963	48.705	-6.506	-6.506	0.000	0.000	0.000	0.000
280	A	309	GLU	-1	-0.916	-0.944	50.686	-5.574	-5.574	0.000	0.000	0.000	0.000
281	A	310	ARG	1	0.889	0.922	52.105	5.522	5.522	0.000	0.000	0.000	0.000
282	A	311	ILE	0	0.022	0.018	49.603	0.095	0.095	0.000	0.000	0.000	0.000
283	A	312	GLY	0	0.011	0.002	53.491	0.067	0.067	0.000	0.000	0.000	0.000
284	A	313	GLN	0	-0.061	-0.025	52.748	-0.012	-0.012	0.000	0.000	0.000	0.000
285	A	314	GLY	0	0.023	0.020	51.710	0.100	0.100	0.000	0.000	0.000	0.000
286	A	315	LYS	1	0.852	0.916	45.694	6.903	6.903	0.000	0.000	0.000	0.000
287	A	316	GLU	-1	-0.807	-0.920	50.699	-5.982	-5.982	0.000	0.000	0.000	0.000
288	A	317	LYS	1	0.912	0.949	54.111	5.471	5.471	0.000	0.000	0.000	0.000
289	A	318	THR	0	0.011	0.018	49.615	0.073	0.073	0.000	0.000	0.000	0.000
290	A	319	ILE	0	-0.006	-0.011	50.190	0.001	0.001	0.000	0.000	0.000	0.000
291	A	320	ALA	0	0.001	0.007	52.705	0.031	0.031	0.000	0.000	0.000	0.000
292	A	321	TYR	0	-0.006	0.004	54.302	0.105	0.105	0.000	0.000	0.000	0.000
293	A	322	ILE	0	0.022	0.005	50.426	0.023	0.023	0.000	0.000	0.000	0.000
294	A	323	ALA	0	-0.005	0.005	53.904	0.018	0.018	0.000	0.000	0.000	0.000
295	A	324	GLU	-1	-0.958	-0.983	56.320	-5.337	-5.337	0.000	0.000	0.000	0.000
296	A	325	ARG	1	0.817	0.916	55.737	5.658	5.658	0.000	0.000	0.000	0.000
297	A	326	PRO	0	0.077	0.031	55.017	-0.128	-0.128	0.000	0.000	0.000	0.000
298	A	327	GLU	-1	-0.895	-0.946	53.963	-5.799	-5.799	0.000	0.000	0.000	0.000
299	A	328	MET	0	-0.031	-0.005	51.021	-0.075	-0.075	0.000	0.000	0.000	0.000
300	A	329	GLU	-1	-0.863	-0.928	50.348	-6.429	-6.429	0.000	0.000	0.000	0.000
301	A	330	GLN	0	-0.049	-0.038	48.477	-0.081	-0.081	0.000	0.000	0.000	0.000
302	A	331	GLU	-1	-0.803	-0.857	47.996	-6.668	-6.668	0.000	0.000	0.000	0.000
303	A	332	ILE	0	-0.051	-0.024	45.180	-0.213	-0.213	0.000	0.000	0.000	0.000
304	A	333	ARG	1	0.799	0.881	44.491	6.497	6.497	0.000	0.000	0.000	0.000
305	A	334	ASP	-1	-0.820	-0.906	43.863	-7.076	-7.076	0.000	0.000	0.000	0.000
306	A	335	ARG	1	0.873	0.927	41.421	7.086	7.086	0.000	0.000	0.000	0.000
307	A	336	VAL	0	-0.002	-0.013	39.531	-0.241	-0.241	0.000	0.000	0.000	0.000
308	A	337	MET	0	-0.042	-0.028	38.965	-0.273	-0.273	0.000	0.000	0.000	0.000
309	A	338	ALA	0	-0.042	-0.028	38.477	-0.222	-0.222	0.000	0.000	0.000	0.000
310	A	339	ALA	0	-0.015	0.005	36.470	-0.179	-0.179	0.000	0.000	0.000	0.000
311	A	340	ILE	0	-0.103	-0.049	34.322	-0.296	-0.296	0.000	0.000	0.000	0.000
312	A	341	ARG	0	-0.112	-0.037	33.010	-1.094	-1.094	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:15:ALA)