FMO DATABASE

FMODB ID: J4999

Calculation Name: 1S4E-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-diphosphate | alpha-d-galactopyranose | magnesium ion

Ligand 3-letter code: ADP | GLA | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1S4E

Chain ID: A

ChEMBL ID:

UniProt ID: Q9HHB6

Base Structure: X-ray

Registration Date: 2025-10-03

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	347
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-5634096.013267
FMO2-HF: Nuclear repulsion	5500310.891769
FMO2-HF: Total energy	-133785.121497
FMO2-MP2: Total energy	-134183.78247

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:5:THR)

Summations of interaction energy for fragment #1(A:5:THR)

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.
-133.136	-127.68	11.526	-7.611	-9.373	-0.077

Interaction energy analysis for fragmet #1(A:5:THR)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.750 / q_NPA : 0.864

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	7	LYS	1	0.860	0.941	3.308	33.836	35.744	0.050	-0.803	-1.155	-0.005
4	A	8	SER	0	0.034	-0.005	5.227	2.787	2.791	-0.001	-0.001	-0.002	0.000
32	A	36	ILE	0	-0.063	-0.046	2.714	-3.470	-3.153	0.654	-0.197	-0.775	-0.001
33	A	37	ILE	0	0.021	0.019	3.670	4.189	4.613	0.005	-0.146	-0.284	0.000
34	A	38	THR	0	-0.005	-0.015	2.220	-25.798	-22.861	5.756	-4.387	-4.305	-0.046
35	A	39	ALA	0	-0.002	-0.017	1.928	-7.121	-7.616	5.059	-2.034	-2.530	-0.024
36	A	40	GLU	-1	-0.826	-0.889	3.458	-29.321	-29.074	0.004	-0.021	-0.231	-0.001
113	A	117	VAL	0	0.010	-0.001	4.128	-2.955	-2.841	-0.001	-0.022	-0.091	0.000
5	A	9	PRO	0	-0.005	0.019	8.572	0.320	0.320	0.000	0.000	0.000	0.000
6	A	10	GLY	0	0.080	0.050	11.509	0.097	0.097	0.000	0.000	0.000	0.000
7	A	11	ARG	1	0.723	0.823	14.622	14.023	14.023	0.000	0.000	0.000	0.000
8	A	12	VAL	0	0.001	0.008	18.053	0.454	0.454	0.000	0.000	0.000	0.000
9	A	13	ASN	0	-0.021	-0.034	21.555	-0.281	-0.281	0.000	0.000	0.000	0.000
10	A	14	LEU	0	0.020	0.024	24.802	0.281	0.281	0.000	0.000	0.000	0.000
11	A	15	ILE	0	-0.001	-0.016	27.236	0.414	0.414	0.000	0.000	0.000	0.000
12	A	16	GLY	0	0.064	0.027	29.279	-0.257	-0.257	0.000	0.000	0.000	0.000
13	A	17	GLU	-1	-0.797	-0.870	27.876	-11.492	-11.492	0.000	0.000	0.000	0.000
14	A	18	HIS	0	-0.023	-0.018	30.389	0.325	0.325	0.000	0.000	0.000	0.000
15	A	19	THR	0	0.067	0.040	30.958	0.345	0.345	0.000	0.000	0.000	0.000
16	A	20	ASP	-1	-0.799	-0.893	27.141	-11.197	-11.197	0.000	0.000	0.000	0.000
17	A	21	TYR	0	-0.044	-0.014	30.577	0.190	0.190	0.000	0.000	0.000	0.000
18	A	22	THR	0	-0.053	-0.023	32.291	0.377	0.377	0.000	0.000	0.000	0.000
19	A	23	TYR	0	0.017	0.004	31.381	0.157	0.157	0.000	0.000	0.000	0.000
20	A	24	GLY	0	0.075	0.065	33.509	0.220	0.220	0.000	0.000	0.000	0.000
21	A	25	TYR	0	-0.034	-0.011	31.910	-0.215	-0.215	0.000	0.000	0.000	0.000
22	A	26	VAL	0	0.004	-0.006	26.027	0.048	0.048	0.000	0.000	0.000	0.000
23	A	27	MET	0	-0.011	0.004	26.863	0.095	0.095	0.000	0.000	0.000	0.000
24	A	28	PRO	0	0.006	0.019	21.607	0.008	0.008	0.000	0.000	0.000	0.000
25	A	29	MET	0	-0.001	0.004	20.079	0.297	0.297	0.000	0.000	0.000	0.000
26	A	30	ALA	0	0.036	0.033	14.826	-0.015	-0.015	0.000	0.000	0.000	0.000
27	A	31	ILE	0	-0.036	-0.021	15.526	0.661	0.661	0.000	0.000	0.000	0.000
28	A	32	ASP	-1	-0.849	-0.934	13.279	-18.072	-18.072	0.000	0.000	0.000	0.000
29	A	33	LEU	0	-0.010	0.001	12.970	-0.220	-0.220	0.000	0.000	0.000	0.000
30	A	34	TYR	0	-0.031	-0.045	7.887	-0.572	-0.572	0.000	0.000	0.000	0.000
31	A	35	THR	0	0.019	0.010	8.169	1.117	1.117	0.000	0.000	0.000	0.000
37	A	41	LYS	1	0.893	0.945	6.855	29.113	29.113	0.000	0.000	0.000	0.000
38	A	42	TYR	0	-0.044	-0.028	10.342	1.248	1.248	0.000	0.000	0.000	0.000
39	A	43	ASP	-1	-0.803	-0.872	13.589	-16.781	-16.781	0.000	0.000	0.000	0.000
40	A	44	LYS	1	0.855	0.911	16.872	16.102	16.102	0.000	0.000	0.000	0.000
41	A	45	VAL	0	0.011	0.004	12.512	-1.595	-1.595	0.000	0.000	0.000	0.000
42	A	46	GLN	0	0.017	0.015	13.140	2.216	2.216	0.000	0.000	0.000	0.000
43	A	47	LEU	0	-0.015	-0.009	9.133	-1.878	-1.878	0.000	0.000	0.000	0.000
44	A	48	TYR	0	0.061	0.033	10.845	1.582	1.582	0.000	0.000	0.000	0.000
45	A	49	SER	0	0.007	-0.004	10.596	-2.504	-2.504	0.000	0.000	0.000	0.000
46	A	50	GLU	-1	-0.815	-0.927	10.451	-22.792	-22.792	0.000	0.000	0.000	0.000
47	A	51	HIS	0	-0.010	-0.009	12.576	1.369	1.369	0.000	0.000	0.000	0.000
48	A	52	PHE	0	-0.033	-0.023	14.709	0.912	0.912	0.000	0.000	0.000	0.000
49	A	53	ASN	0	-0.046	-0.018	16.029	0.680	0.680	0.000	0.000	0.000	0.000
50	A	54	GLU	-1	-0.814	-0.882	16.132	-13.801	-13.801	0.000	0.000	0.000	0.000
51	A	55	GLU	-1	-0.961	-0.984	15.478	-19.207	-19.207	0.000	0.000	0.000	0.000
52	A	56	LYS	1	0.852	0.921	16.125	15.349	15.349	0.000	0.000	0.000	0.000
53	A	57	THR	0	-0.030	-0.027	16.247	-1.119	-1.119	0.000	0.000	0.000	0.000
54	A	58	PHE	0	-0.014	-0.001	15.414	0.927	0.927	0.000	0.000	0.000	0.000
55	A	59	THR	0	0.002	-0.033	18.341	-1.013	-1.013	0.000	0.000	0.000	0.000
56	A	60	LEU	0	0.026	0.009	16.799	0.083	0.083	0.000	0.000	0.000	0.000
57	A	61	ASP	-1	-0.880	-0.913	20.723	-12.780	-12.780	0.000	0.000	0.000	0.000
58	A	62	ASN	0	-0.030	-0.016	23.610	0.621	0.621	0.000	0.000	0.000	0.000
59	A	63	LEU	0	-0.009	0.012	19.761	-0.430	-0.430	0.000	0.000	0.000	0.000
60	A	64	THR	0	-0.002	-0.008	23.133	0.110	0.110	0.000	0.000	0.000	0.000
61	A	65	LYS	1	0.836	0.915	23.652	11.618	11.618	0.000	0.000	0.000	0.000
62	A	66	GLU	-1	-0.857	-0.945	22.085	-13.640	-13.640	0.000	0.000	0.000	0.000
63	A	67	GLY	0	-0.021	0.009	24.715	0.445	0.445	0.000	0.000	0.000	0.000
64	A	68	SER	0	-0.054	-0.042	21.073	-0.226	-0.226	0.000	0.000	0.000	0.000
65	A	69	TRP	0	0.041	0.007	13.568	-0.528	-0.528	0.000	0.000	0.000	0.000
66	A	70	ILE	0	0.008	0.002	14.985	-1.109	-1.109	0.000	0.000	0.000	0.000
67	A	71	ASP	-1	-0.747	-0.873	17.432	-14.094	-14.094	0.000	0.000	0.000	0.000
68	A	72	TYR	0	-0.008	-0.004	16.009	0.087	0.087	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.042	-0.014	12.397	-0.494	-0.494	0.000	0.000	0.000	0.000
70	A	74	LYS	1	0.809	0.906	14.935	14.144	14.144	0.000	0.000	0.000	0.000
71	A	75	GLY	0	0.062	0.024	18.198	0.361	0.361	0.000	0.000	0.000	0.000
72	A	76	VAL	0	-0.009	-0.005	13.201	0.423	0.423	0.000	0.000	0.000	0.000
73	A	77	LEU	0	0.014	-0.004	13.466	-0.013	-0.013	0.000	0.000	0.000	0.000
74	A	78	TRP	0	0.002	-0.001	16.945	0.440	0.440	0.000	0.000	0.000	0.000
75	A	79	VAL	0	-0.034	-0.015	18.422	0.543	0.543	0.000	0.000	0.000	0.000
76	A	80	LEU	0	-0.001	-0.004	14.204	0.370	0.370	0.000	0.000	0.000	0.000
77	A	81	ILE	0	-0.008	-0.004	18.682	0.393	0.393	0.000	0.000	0.000	0.000
78	A	82	GLN	0	-0.041	-0.019	21.148	0.628	0.628	0.000	0.000	0.000	0.000
79	A	83	GLU	-1	-0.849	-0.905	21.078	-12.831	-12.831	0.000	0.000	0.000	0.000
80	A	84	GLY	0	-0.010	0.008	22.933	0.051	0.051	0.000	0.000	0.000	0.000
81	A	85	TYR	0	0.022	0.020	17.345	0.130	0.130	0.000	0.000	0.000	0.000
82	A	86	LYS	1	0.826	0.898	17.947	14.642	14.642	0.000	0.000	0.000	0.000
83	A	87	ILE	0	0.023	0.017	13.621	-0.925	-0.925	0.000	0.000	0.000	0.000
84	A	88	GLY	0	0.020	0.010	13.815	1.394	1.394	0.000	0.000	0.000	0.000
85	A	89	GLY	0	0.042	0.034	13.873	-0.496	-0.496	0.000	0.000	0.000	0.000
86	A	90	LEU	0	-0.055	-0.022	8.260	-1.726	-1.726	0.000	0.000	0.000	0.000
87	A	91	LYS	1	0.853	0.910	9.458	27.001	27.001	0.000	0.000	0.000	0.000
88	A	92	GLY	0	0.019	0.011	7.741	-4.063	-4.063	0.000	0.000	0.000	0.000
89	A	93	LYS	1	0.843	0.929	6.550	30.156	30.156	0.000	0.000	0.000	0.000
90	A	94	ILE	0	0.009	0.020	5.919	-5.900	-5.900	0.000	0.000	0.000	0.000
91	A	95	THR	0	-0.020	-0.025	6.113	1.595	1.595	0.000	0.000	0.000	0.000
92	A	96	GLY	0	-0.005	-0.017	7.489	-2.925	-2.925	0.000	0.000	0.000	0.000
93	A	97	ASP	-1	-0.842	-0.901	9.634	-21.537	-21.537	0.000	0.000	0.000	0.000
94	A	98	LEU	0	-0.071	-0.017	11.952	1.592	1.592	0.000	0.000	0.000	0.000
95	A	99	PRO	0	0.015	0.003	13.888	-0.102	-0.102	0.000	0.000	0.000	0.000
96	A	100	LEU	0	0.000	-0.007	14.123	0.149	0.149	0.000	0.000	0.000	0.000
97	A	101	GLY	0	-0.018	0.001	17.992	0.599	0.599	0.000	0.000	0.000	0.000
98	A	102	ALA	0	0.051	0.030	20.298	0.551	0.551	0.000	0.000	0.000	0.000
99	A	103	GLY	0	0.029	0.017	22.089	0.362	0.362	0.000	0.000	0.000	0.000
100	A	104	LEU	0	-0.032	-0.010	18.234	0.075	0.075	0.000	0.000	0.000	0.000
101	A	105	SER	0	0.000	-0.030	17.553	-1.121	-1.121	0.000	0.000	0.000	0.000
102	A	106	SER	0	0.081	0.025	14.895	-0.634	-0.634	0.000	0.000	0.000	0.000
103	A	107	SER	0	-0.047	0.002	14.739	-1.286	-1.286	0.000	0.000	0.000	0.000
104	A	108	ALA	0	0.078	0.043	15.509	-1.191	-1.191	0.000	0.000	0.000	0.000
105	A	109	SER	0	-0.018	-0.005	11.566	-1.832	-1.832	0.000	0.000	0.000	0.000
106	A	110	PHE	0	-0.011	0.007	10.447	-2.768	-2.768	0.000	0.000	0.000	0.000
107	A	111	GLU	-1	-0.787	-0.904	11.220	-19.100	-19.100	0.000	0.000	0.000	0.000
108	A	112	VAL	0	0.023	-0.008	11.884	-0.973	-0.973	0.000	0.000	0.000	0.000
109	A	113	GLY	0	0.049	0.037	8.529	-1.881	-1.881	0.000	0.000	0.000	0.000
110	A	114	ILE	0	-0.036	-0.017	7.738	-4.191	-4.191	0.000	0.000	0.000	0.000
111	A	115	LEU	0	-0.007	-0.003	9.513	-0.864	-0.864	0.000	0.000	0.000	0.000
112	A	116	GLU	-1	-0.746	-0.838	7.432	-29.851	-29.851	0.000	0.000	0.000	0.000
114	A	118	LEU	0	-0.021	-0.016	6.241	0.309	0.309	0.000	0.000	0.000	0.000
115	A	119	ASN	0	-0.029	-0.028	9.449	3.469	3.469	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.017	-0.013	5.721	1.481	1.481	0.000	0.000	0.000	0.000
117	A	121	LEU	0	-0.062	-0.027	5.394	2.406	2.406	0.000	0.000	0.000	0.000
118	A	122	TYR	0	-0.084	-0.079	7.964	2.941	2.941	0.000	0.000	0.000	0.000
119	A	123	ASN	0	-0.043	-0.011	10.727	2.458	2.458	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.036	-0.002	12.477	1.800	1.800	0.000	0.000	0.000	0.000
121	A	125	ASN	0	-0.043	-0.016	13.775	0.371	0.371	0.000	0.000	0.000	0.000
122	A	126	ILE	0	-0.016	-0.001	14.382	1.343	1.343	0.000	0.000	0.000	0.000
123	A	127	ASP	-1	-0.817	-0.918	15.606	-16.326	-16.326	0.000	0.000	0.000	0.000
124	A	128	PRO	0	0.010	-0.006	16.795	-0.286	-0.286	0.000	0.000	0.000	0.000
125	A	129	LEU	0	0.050	0.018	17.763	-0.018	-0.018	0.000	0.000	0.000	0.000
126	A	130	LYS	1	0.891	0.928	19.588	14.725	14.725	0.000	0.000	0.000	0.000
127	A	131	LYS	1	0.818	0.901	12.162	24.502	24.502	0.000	0.000	0.000	0.000
128	A	132	ALA	0	0.019	0.017	16.865	-0.204	-0.204	0.000	0.000	0.000	0.000
129	A	133	LEU	0	-0.002	-0.009	19.073	0.339	0.339	0.000	0.000	0.000	0.000
130	A	134	LEU	0	-0.035	-0.010	17.655	0.458	0.458	0.000	0.000	0.000	0.000
131	A	135	ALA	0	0.022	0.013	16.061	0.214	0.214	0.000	0.000	0.000	0.000
132	A	136	LYS	1	0.870	0.943	18.036	12.656	12.656	0.000	0.000	0.000	0.000
133	A	137	LYS	1	0.875	0.939	21.514	13.192	13.192	0.000	0.000	0.000	0.000
134	A	138	ALA	0	-0.009	-0.006	18.774	0.427	0.427	0.000	0.000	0.000	0.000
135	A	139	GLU	-1	-0.778	-0.898	20.352	-14.297	-14.297	0.000	0.000	0.000	0.000
136	A	140	ASN	0	-0.034	-0.038	21.813	0.645	0.645	0.000	0.000	0.000	0.000
137	A	141	GLU	-1	-0.930	-0.950	24.735	-10.810	-10.810	0.000	0.000	0.000	0.000
138	A	142	PHE	0	-0.098	-0.024	21.626	0.277	0.277	0.000	0.000	0.000	0.000
139	A	143	VAL	0	0.013	0.013	20.384	0.336	0.336	0.000	0.000	0.000	0.000
140	A	144	GLY	0	0.018	0.014	23.629	0.288	0.288	0.000	0.000	0.000	0.000
141	A	145	VAL	0	0.000	0.004	24.166	0.476	0.476	0.000	0.000	0.000	0.000
142	A	146	PRO	0	-0.020	-0.008	26.056	-0.226	-0.226	0.000	0.000	0.000	0.000
143	A	147	CYS	0	-0.035	0.003	22.898	0.145	0.145	0.000	0.000	0.000	0.000
144	A	148	GLY	0	0.042	0.016	26.538	0.120	0.120	0.000	0.000	0.000	0.000
145	A	149	ILE	0	0.003	-0.014	23.267	-0.407	-0.407	0.000	0.000	0.000	0.000
146	A	150	LEU	0	-0.031	-0.007	22.702	-0.671	-0.671	0.000	0.000	0.000	0.000
147	A	151	ASP	-1	-0.764	-0.840	19.768	-14.450	-14.450	0.000	0.000	0.000	0.000
148	A	152	GLN	0	0.010	-0.034	17.693	-0.275	-0.275	0.000	0.000	0.000	0.000
149	A	153	PHE	0	-0.012	-0.003	17.909	-0.845	-0.845	0.000	0.000	0.000	0.000
150	A	154	ALA	0	-0.001	-0.005	18.790	-0.579	-0.579	0.000	0.000	0.000	0.000
151	A	155	VAL	0	-0.016	-0.002	12.956	-0.350	-0.350	0.000	0.000	0.000	0.000
152	A	156	VAL	0	-0.029	-0.011	13.840	-1.724	-1.724	0.000	0.000	0.000	0.000
153	A	157	PHE	0	-0.015	-0.006	15.553	-0.532	-0.532	0.000	0.000	0.000	0.000
154	A	158	GLY	0	0.044	0.040	16.410	0.916	0.916	0.000	0.000	0.000	0.000
155	A	159	LYS	1	0.882	0.942	16.774	13.302	13.302	0.000	0.000	0.000	0.000
156	A	160	LYS	1	0.870	0.930	14.049	20.821	20.821	0.000	0.000	0.000	0.000
157	A	161	ASP	-1	-0.832	-0.907	18.403	-13.952	-13.952	0.000	0.000	0.000	0.000
158	A	162	ASN	0	-0.050	-0.032	21.118	0.373	0.373	0.000	0.000	0.000	0.000
159	A	163	VAL	0	0.073	0.054	21.531	-0.592	-0.592	0.000	0.000	0.000	0.000
160	A	164	ILE	0	-0.023	-0.022	20.033	0.126	0.126	0.000	0.000	0.000	0.000
161	A	165	PHE	0	0.004	0.005	24.648	0.137	0.137	0.000	0.000	0.000	0.000
162	A	166	LEU	0	0.022	0.004	24.819	-0.216	-0.216	0.000	0.000	0.000	0.000
163	A	167	ASP	-1	-0.773	-0.860	28.304	-9.145	-9.145	0.000	0.000	0.000	0.000
164	A	168	THR	0	-0.031	-0.060	27.970	-0.154	-0.154	0.000	0.000	0.000	0.000
165	A	169	GLN	0	-0.001	0.025	30.329	-0.095	-0.095	0.000	0.000	0.000	0.000
166	A	170	THR	0	-0.047	-0.041	32.504	-0.025	-0.025	0.000	0.000	0.000	0.000
167	A	171	LEU	0	-0.012	0.001	26.082	-0.178	-0.178	0.000	0.000	0.000	0.000
168	A	172	GLN	0	-0.026	-0.004	27.940	-0.316	-0.316	0.000	0.000	0.000	0.000
169	A	173	TYR	0	0.002	-0.007	23.922	-0.050	-0.050	0.000	0.000	0.000	0.000
170	A	174	GLU	-1	-0.769	-0.851	27.782	-9.723	-9.723	0.000	0.000	0.000	0.000
171	A	175	TYR	0	-0.076	-0.057	19.954	0.072	0.072	0.000	0.000	0.000	0.000
172	A	176	ILE	0	0.025	0.020	25.972	0.354	0.354	0.000	0.000	0.000	0.000
173	A	177	PRO	0	-0.050	-0.036	26.095	-0.486	-0.486	0.000	0.000	0.000	0.000
174	A	178	PHE	0	0.022	0.014	24.625	0.297	0.297	0.000	0.000	0.000	0.000
175	A	179	PRO	0	0.027	0.022	26.391	-0.255	-0.255	0.000	0.000	0.000	0.000
176	A	180	LYS	1	0.881	0.919	23.777	12.339	12.339	0.000	0.000	0.000	0.000
177	A	181	ASP	-1	-0.912	-0.951	26.225	-10.213	-10.213	0.000	0.000	0.000	0.000
178	A	182	VAL	0	0.017	0.020	28.242	0.211	0.211	0.000	0.000	0.000	0.000
179	A	183	SER	0	-0.074	-0.051	24.348	-0.583	-0.583	0.000	0.000	0.000	0.000
180	A	184	VAL	0	0.021	0.012	23.177	0.439	0.439	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.021	-0.006	23.620	-0.487	-0.487	0.000	0.000	0.000	0.000
182	A	186	VAL	0	0.015	0.009	21.168	0.306	0.306	0.000	0.000	0.000	0.000
183	A	187	PHE	0	0.012	-0.010	24.092	-0.093	-0.093	0.000	0.000	0.000	0.000
184	A	188	TYR	-1	-0.895	-0.930	23.035	-11.894	-11.894	0.000	0.000	0.000	0.000
185	A	189	THR	0	0.025	-0.022	25.147	0.242	0.242	0.000	0.000	0.000	0.000
186	A	190	GLY	0	0.012	0.016	26.493	0.348	0.348	0.000	0.000	0.000	0.000
187	A	191	VAL	0	-0.033	-0.010	27.467	0.265	0.265	0.000	0.000	0.000	0.000
188	A	192	LYS	0	0.030	0.017	25.256	-0.328	-0.328	0.000	0.000	0.000	0.000
189	A	193	ARG	1	0.801	0.900	29.112	8.964	8.964	0.000	0.000	0.000	0.000
190	A	194	GLU	-1	-0.899	-0.952	31.633	-9.184	-9.184	0.000	0.000	0.000	0.000
191	A	195	LEU	0	0.006	0.002	32.690	-0.108	-0.108	0.000	0.000	0.000	0.000
192	A	196	ALA	0	0.040	0.021	30.538	0.090	0.090	0.000	0.000	0.000	0.000
193	A	197	SER	0	-0.019	0.003	30.244	-0.093	-0.093	0.000	0.000	0.000	0.000
194	A	198	SER	0	0.023	-0.003	31.388	0.024	0.024	0.000	0.000	0.000	0.000
195	A	199	GLU	-1	-0.806	-0.875	34.650	-8.021	-8.021	0.000	0.000	0.000	0.000
196	A	200	TYR	0	0.002	-0.001	28.365	0.110	0.110	0.000	0.000	0.000	0.000
197	A	201	ALA	0	0.002	0.001	32.925	0.043	0.043	0.000	0.000	0.000	0.000
198	A	202	GLU	-1	-0.788	-0.862	34.532	-7.604	-7.604	0.000	0.000	0.000	0.000
199	A	203	ARG	1	0.687	0.819	35.081	8.461	8.461	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.882	0.933	31.591	9.928	9.928	0.000	0.000	0.000	0.000
201	A	205	ARG	1	0.801	0.861	35.598	7.732	7.732	0.000	0.000	0.000	0.000
202	A	206	ILE	0	0.003	0.004	38.710	0.195	0.195	0.000	0.000	0.000	0.000
203	A	207	ALA	0	0.005	0.015	37.339	0.211	0.211	0.000	0.000	0.000	0.000
204	A	208	GLU	-1	-0.795	-0.899	35.048	-9.010	-9.010	0.000	0.000	0.000	0.000
205	A	209	GLU	-1	-0.902	-0.943	39.462	-7.182	-7.182	0.000	0.000	0.000	0.000
206	A	210	SER	0	-0.045	-0.043	42.156	0.225	0.225	0.000	0.000	0.000	0.000
207	A	211	LEU	0	-0.017	-0.005	38.083	0.151	0.151	0.000	0.000	0.000	0.000
208	A	212	ARG	1	0.941	0.981	41.677	7.647	7.647	0.000	0.000	0.000	0.000
209	A	213	ILE	0	-0.050	-0.022	44.578	0.168	0.168	0.000	0.000	0.000	0.000
210	A	214	LEU	0	-0.075	-0.043	45.097	0.189	0.189	0.000	0.000	0.000	0.000
211	A	215	GLY	0	-0.035	0.004	46.744	0.087	0.087	0.000	0.000	0.000	0.000
212	A	216	LYS	1	0.815	0.903	42.721	6.921	6.921	0.000	0.000	0.000	0.000
213	A	217	GLU	-1	-0.862	-0.934	39.595	-7.907	-7.907	0.000	0.000	0.000	0.000
214	A	218	SER	0	-0.049	-0.040	36.553	-0.243	-0.243	0.000	0.000	0.000	0.000
215	A	219	SER	0	0.014	-0.017	36.533	0.267	0.267	0.000	0.000	0.000	0.000
216	A	220	LYS	1	0.778	0.875	35.458	9.088	9.088	0.000	0.000	0.000	0.000
217	A	221	GLU	-1	-0.863	-0.935	39.741	-7.490	-7.490	0.000	0.000	0.000	0.000
218	A	222	VAL	0	-0.060	-0.017	42.743	0.240	0.240	0.000	0.000	0.000	0.000
219	A	223	THR	0	-0.007	0.000	44.639	0.061	0.061	0.000	0.000	0.000	0.000
220	A	224	GLU	-1	-0.820	-0.905	47.714	-6.475	-6.475	0.000	0.000	0.000	0.000
221	A	225	LYS	1	0.858	0.910	49.627	6.437	6.437	0.000	0.000	0.000	0.000
222	A	226	ASP	-1	-0.797	-0.870	47.723	-6.493	-6.493	0.000	0.000	0.000	0.000
223	A	227	LEU	0	0.102	0.044	44.383	0.024	0.024	0.000	0.000	0.000	0.000
224	A	228	GLY	0	-0.039	-0.024	48.361	0.045	0.045	0.000	0.000	0.000	0.000
225	A	229	LYS	1	0.785	0.869	51.124	6.373	6.373	0.000	0.000	0.000	0.000
226	A	230	LEU	0	-0.023	0.018	45.327	0.014	0.014	0.000	0.000	0.000	0.000
227	A	231	PRO	0	0.023	0.011	48.688	0.113	0.113	0.000	0.000	0.000	0.000
228	A	232	PRO	0	0.018	-0.010	48.804	-0.134	-0.134	0.000	0.000	0.000	0.000
229	A	233	LEU	0	0.003	0.017	43.859	-0.036	-0.036	0.000	0.000	0.000	0.000
230	A	234	HIS	0	0.039	0.001	44.153	-0.047	-0.047	0.000	0.000	0.000	0.000
231	A	235	ARG	1	0.908	0.978	44.255	6.100	6.100	0.000	0.000	0.000	0.000
232	A	236	LYS	1	0.804	0.918	43.578	7.053	7.053	0.000	0.000	0.000	0.000
233	A	237	PHE	0	0.023	0.009	40.244	-0.109	-0.109	0.000	0.000	0.000	0.000
234	A	238	PHE	0	0.076	0.018	39.861	-0.144	-0.144	0.000	0.000	0.000	0.000
235	A	239	SER	0	-0.035	-0.053	41.498	-0.013	-0.013	0.000	0.000	0.000	0.000
236	A	240	TYR	0	-0.043	-0.017	34.481	-0.020	-0.020	0.000	0.000	0.000	0.000
237	A	241	ILE	0	0.016	0.017	36.001	-0.081	-0.081	0.000	0.000	0.000	0.000
238	A	242	VAL	0	-0.004	-0.004	37.904	-0.118	-0.118	0.000	0.000	0.000	0.000
239	A	243	ARG	1	0.820	0.881	40.355	7.302	7.302	0.000	0.000	0.000	0.000
240	A	244	GLU	-1	-0.752	-0.864	33.404	-9.245	-9.245	0.000	0.000	0.000	0.000
241	A	245	ASN	0	-0.004	-0.009	35.641	-0.398	-0.398	0.000	0.000	0.000	0.000
242	A	246	ALA	0	0.019	0.013	36.923	-0.060	-0.060	0.000	0.000	0.000	0.000
243	A	247	ARG	1	0.797	0.874	35.905	8.214	8.214	0.000	0.000	0.000	0.000
244	A	248	VAL	0	0.002	0.006	31.453	-0.096	-0.096	0.000	0.000	0.000	0.000
245	A	249	LEU	0	-0.021	-0.003	33.812	-0.173	-0.173	0.000	0.000	0.000	0.000
246	A	250	GLU	-1	-0.828	-0.908	36.295	-7.735	-7.735	0.000	0.000	0.000	0.000
247	A	251	VAL	0	-0.028	-0.017	31.473	0.040	0.040	0.000	0.000	0.000	0.000
248	A	252	ARG	1	0.850	0.905	32.363	9.115	9.115	0.000	0.000	0.000	0.000
249	A	253	ASP	-1	-0.931	-0.968	33.376	-8.520	-8.520	0.000	0.000	0.000	0.000
250	A	254	ALA	0	-0.007	0.003	35.826	0.005	0.005	0.000	0.000	0.000	0.000
251	A	255	LEU	0	0.002	-0.018	28.916	-0.058	-0.058	0.000	0.000	0.000	0.000
252	A	256	LYS	1	0.761	0.875	32.601	9.187	9.187	0.000	0.000	0.000	0.000
253	A	257	GLU	-1	-0.961	-0.967	34.122	-7.764	-7.764	0.000	0.000	0.000	0.000
254	A	258	GLY	0	-0.036	-0.008	33.837	0.085	0.085	0.000	0.000	0.000	0.000
255	A	259	ASP	-1	-0.837	-0.910	34.923	-7.973	-7.973	0.000	0.000	0.000	0.000
256	A	260	ILE	0	0.002	-0.024	30.631	-0.122	-0.122	0.000	0.000	0.000	0.000
257	A	261	GLU	-1	-0.913	-0.949	34.503	-7.834	-7.834	0.000	0.000	0.000	0.000
258	A	262	LYS	1	0.831	0.910	37.698	7.965	7.965	0.000	0.000	0.000	0.000
259	A	263	VAL	0	-0.012	-0.011	31.540	-0.026	-0.026	0.000	0.000	0.000	0.000
260	A	264	GLY	0	0.019	0.009	34.157	-0.089	-0.089	0.000	0.000	0.000	0.000
261	A	265	LYS	1	0.930	0.959	35.079	7.614	7.614	0.000	0.000	0.000	0.000
262	A	266	ILE	0	-0.041	-0.013	35.680	0.166	0.166	0.000	0.000	0.000	0.000
263	A	267	LEU	0	-0.008	-0.004	30.230	0.027	0.027	0.000	0.000	0.000	0.000
264	A	268	THR	0	0.076	0.021	34.487	-0.057	-0.057	0.000	0.000	0.000	0.000
265	A	269	THR	0	-0.094	-0.048	37.149	0.201	0.201	0.000	0.000	0.000	0.000
266	A	270	ALA	0	-0.001	0.002	34.742	0.127	0.127	0.000	0.000	0.000	0.000
267	A	271	HIS	0	0.022	0.008	33.985	-0.213	-0.213	0.000	0.000	0.000	0.000
268	A	272	TRP	0	0.045	0.014	36.071	0.052	0.052	0.000	0.000	0.000	0.000
269	A	273	ASP	-1	-0.763	-0.814	38.975	-7.445	-7.445	0.000	0.000	0.000	0.000
270	A	274	LEU	0	0.029	0.007	32.893	0.064	0.064	0.000	0.000	0.000	0.000
271	A	275	ALA	0	0.018	0.015	37.089	0.012	0.012	0.000	0.000	0.000	0.000
272	A	276	GLU	-1	-0.892	-0.955	38.978	-6.983	-6.983	0.000	0.000	0.000	0.000
273	A	277	ASN	0	-0.106	-0.067	41.572	0.237	0.237	0.000	0.000	0.000	0.000
274	A	278	TYR	0	0.051	0.003	34.997	0.195	0.195	0.000	0.000	0.000	0.000
275	A	279	ARG	1	0.840	0.952	38.661	7.163	7.163	0.000	0.000	0.000	0.000
276	A	280	VAL	0	0.035	0.024	33.746	-0.025	-0.025	0.000	0.000	0.000	0.000
277	A	281	SER	0	-0.007	-0.031	33.907	-0.414	-0.414	0.000	0.000	0.000	0.000
278	A	282	CYS	0	-0.062	-0.048	34.225	0.046	0.046	0.000	0.000	0.000	0.000
279	A	283	GLU	-1	-0.808	-0.889	36.111	-7.727	-7.727	0.000	0.000	0.000	0.000
280	A	284	GLU	-1	-0.736	-0.848	32.845	-8.638	-8.638	0.000	0.000	0.000	0.000
281	A	285	LEU	0	-0.024	-0.011	29.659	-0.177	-0.177	0.000	0.000	0.000	0.000
282	A	286	ASP	-1	-0.827	-0.881	33.349	-8.230	-8.230	0.000	0.000	0.000	0.000
283	A	287	PHE	0	-0.029	-0.012	35.410	0.119	0.119	0.000	0.000	0.000	0.000
284	A	288	PHE	0	0.026	0.011	29.429	0.038	0.038	0.000	0.000	0.000	0.000
285	A	289	VAL	0	-0.008	-0.003	33.181	0.028	0.028	0.000	0.000	0.000	0.000
286	A	290	LYS	1	0.829	0.894	34.988	7.377	7.377	0.000	0.000	0.000	0.000
287	A	291	LYS	0	-0.035	-0.020	35.841	0.037	0.037	0.000	0.000	0.000	0.000
288	A	292	ALA	0	0.009	-0.005	33.047	0.005	0.005	0.000	0.000	0.000	0.000
289	A	293	MET	0	-0.056	-0.011	34.903	-0.054	-0.054	0.000	0.000	0.000	0.000
290	A	294	GLU	-1	-0.870	-0.919	38.006	-7.164	-7.164	0.000	0.000	0.000	0.000
291	A	295	LEU	0	-0.066	-0.030	35.274	0.092	0.092	0.000	0.000	0.000	0.000
292	A	296	GLY	0	-0.008	0.002	36.359	-0.137	-0.137	0.000	0.000	0.000	0.000
293	A	297	ALA	0	-0.036	-0.013	33.298	-0.134	-0.134	0.000	0.000	0.000	0.000
294	A	298	TYR	0	-0.025	-0.038	32.776	0.260	0.260	0.000	0.000	0.000	0.000
295	A	299	GLY	0	-0.040	-0.033	34.069	0.231	0.231	0.000	0.000	0.000	0.000
296	A	300	ALA	0	-0.046	-0.013	31.964	-0.323	-0.323	0.000	0.000	0.000	0.000
297	A	301	ARG	1	0.766	0.866	28.300	10.636	10.636	0.000	0.000	0.000	0.000
298	A	302	LEU	0	0.020	0.020	29.681	-0.297	-0.297	0.000	0.000	0.000	0.000
299	A	303	THR	0	-0.054	-0.043	24.335	-0.200	-0.200	0.000	0.000	0.000	0.000
300	A	304	GLY	0	0.023	0.019	25.518	-0.254	-0.254	0.000	0.000	0.000	0.000
301	A	305	ALA	0	-0.009	-0.017	26.321	0.412	0.412	0.000	0.000	0.000	0.000
302	A	306	GLY	0	0.041	0.031	28.626	0.414	0.414	0.000	0.000	0.000	0.000
303	A	307	PHE	0	-0.040	-0.042	29.744	-0.222	-0.222	0.000	0.000	0.000	0.000
304	A	308	GLY	0	0.031	0.016	29.813	0.073	0.073	0.000	0.000	0.000	0.000
305	A	309	GLY	0	0.013	0.000	25.556	-0.095	-0.095	0.000	0.000	0.000	0.000
306	A	310	SER	0	0.001	-0.008	23.309	0.099	0.099	0.000	0.000	0.000	0.000
307	A	311	ALA	0	-0.024	-0.001	25.664	0.208	0.208	0.000	0.000	0.000	0.000
308	A	312	ILE	0	-0.035	-0.017	24.961	-0.462	-0.462	0.000	0.000	0.000	0.000
309	A	313	ALA	0	0.031	0.008	27.561	0.451	0.451	0.000	0.000	0.000	0.000
310	A	314	LEU	0	-0.040	-0.007	28.219	-0.409	-0.409	0.000	0.000	0.000	0.000
311	A	315	VAL	0	0.056	0.023	29.158	0.388	0.388	0.000	0.000	0.000	0.000
312	A	316	ASP	-1	-0.704	-0.801	29.206	-9.350	-9.350	0.000	0.000	0.000	0.000
313	A	317	LYS	1	0.937	0.958	23.339	12.230	12.230	0.000	0.000	0.000	0.000
314	A	318	ASP	-1	-0.887	-0.935	27.992	-9.366	-9.366	0.000	0.000	0.000	0.000
315	A	319	LYS	1	0.803	0.867	30.697	8.914	8.914	0.000	0.000	0.000	0.000
316	A	320	ALA	0	0.007	0.006	26.594	0.040	0.040	0.000	0.000	0.000	0.000
317	A	321	LYS	1	0.873	0.912	25.987	10.714	10.714	0.000	0.000	0.000	0.000
318	A	322	THR	0	-0.007	-0.005	28.042	-0.001	-0.001	0.000	0.000	0.000	0.000
319	A	323	ILE	0	0.046	0.026	31.151	0.163	0.163	0.000	0.000	0.000	0.000
320	A	324	GLY	0	0.046	0.028	28.093	0.102	0.102	0.000	0.000	0.000	0.000
321	A	325	ASP	-1	-0.784	-0.859	28.434	-10.329	-10.329	0.000	0.000	0.000	0.000
322	A	326	ALA	0	-0.074	-0.012	30.385	0.196	0.196	0.000	0.000	0.000	0.000
323	A	327	ILE	0	0.069	0.038	31.381	0.130	0.130	0.000	0.000	0.000	0.000
324	A	328	LEU	0	-0.020	-0.010	26.962	0.065	0.065	0.000	0.000	0.000	0.000
325	A	329	ARG	1	0.866	0.909	30.867	8.967	8.967	0.000	0.000	0.000	0.000
326	A	330	GLU	-1	-0.862	-0.920	33.849	-7.595	-7.595	0.000	0.000	0.000	0.000
327	A	331	TYR	0	-0.055	-0.049	31.141	0.196	0.196	0.000	0.000	0.000	0.000
328	A	332	LEU	0	-0.029	-0.026	30.153	0.066	0.066	0.000	0.000	0.000	0.000
329	A	333	ALA	0	-0.033	0.005	34.250	0.134	0.134	0.000	0.000	0.000	0.000
330	A	334	LYS	1	0.824	0.924	37.240	7.747	7.747	0.000	0.000	0.000	0.000
331	A	335	PHE	0	-0.031	-0.023	34.409	0.115	0.115	0.000	0.000	0.000	0.000
332	A	336	SER	0	0.001	0.001	34.713	-0.127	-0.127	0.000	0.000	0.000	0.000
333	A	337	TRP	0	-0.009	0.000	30.454	-0.178	-0.178	0.000	0.000	0.000	0.000
334	A	338	LYS	1	0.897	0.947	23.682	11.862	11.862	0.000	0.000	0.000	0.000
335	A	339	ALA	0	0.016	0.015	25.996	-0.490	-0.490	0.000	0.000	0.000	0.000
336	A	340	LYS	0	-0.074	-0.053	19.982	-0.120	-0.120	0.000	0.000	0.000	0.000
337	A	341	TYR	0	-0.048	-0.030	24.216	-0.053	-0.053	0.000	0.000	0.000	0.000
338	A	342	PHE	0	0.029	0.010	17.819	-0.357	-0.357	0.000	0.000	0.000	0.000
339	A	343	VAL	0	-0.017	-0.004	21.719	0.415	0.415	0.000	0.000	0.000	0.000
340	A	344	VAL	0	-0.010	0.003	17.987	-0.498	-0.498	0.000	0.000	0.000	0.000
341	A	345	LYS	1	0.831	0.912	17.280	16.236	16.236	0.000	0.000	0.000	0.000
342	A	346	PRO	0	0.007	-0.005	18.057	-0.602	-0.602	0.000	0.000	0.000	0.000
343	A	347	SER	0	-0.037	-0.022	13.126	-0.656	-0.656	0.000	0.000	0.000	0.000
344	A	348	ASP	-1	-0.820	-0.918	12.842	-19.187	-19.187	0.000	0.000	0.000	0.000
345	A	349	GLY	0	0.021	0.020	13.299	-0.178	-0.178	0.000	0.000	0.000	0.000
346	A	350	VAL	0	-0.054	-0.033	8.634	-1.241	-1.241	0.000	0.000	0.000	0.000
347	A	351	GLY	-1	-0.885	-0.919	6.163	-48.737	-48.737	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:5:THR)