FMO DATABASE

FMODB ID: 8KRKY

Calculation Name: 1B0U-A-Xray549

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-triphosphate | chloride ion

Ligand 3-letter code: ATP | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1B0U

Chain ID: A

ChEMBL ID:

UniProt ID: P02915

Base Structure: X-ray

Registration Date: 2025-10-11

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	OptH
Protonation	MOE:Protonate 3D
Complement	ac.sh, 23 2024 Oct
Water	No
Procedure	Manual calculation
Remarks

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	258
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3413084.917387
FMO2-HF: Nuclear repulsion	3312399.148121
FMO2-HF: Total energy	-100685.769266
FMO2-MP2: Total energy	-100980.627329

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:ASN)

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

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.
-6.861	-5.305	13.56	-4.502	-10.609	-0.008

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.852 / q_NPA : 0.906

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	LEU	0	0.037	0.024	3.732	2.780	4.451	0.050	-0.693	-1.028	0.003
4	A	8	HIS	0	-0.012	-0.010	3.491	-11.783	-11.149	0.004	-0.322	-0.317	-0.002
5	A	9	VAL	0	0.001	0.012	5.146	4.171	4.206	-0.001	-0.001	-0.032	0.000
24	A	28	GLN	0	0.018	0.012	4.216	-12.042	-11.928	-0.001	-0.009	-0.103	0.000
25	A	29	ALA	0	0.038	0.039	4.709	3.707	3.940	-0.001	-0.049	-0.182	0.000
26	A	30	ARG	1	0.799	0.854	2.167	29.627	30.570	10.102	-5.689	-5.355	-0.014
27	A	31	ALA	0	-0.008	-0.016	2.325	7.709	4.772	3.384	2.521	-2.968	0.004
28	A	32	GLY	0	0.054	0.042	3.909	-1.001	-0.835	0.026	-0.088	-0.104	0.001
62	A	66	ASN	0	-0.037	-0.033	4.288	-1.354	-1.053	-0.001	-0.072	-0.227	0.000
63	A	67	GLY	0	-0.009	0.003	3.998	-1.361	-1.080	-0.001	-0.086	-0.194	0.000
64	A	68	GLN	0	-0.005	-0.002	4.559	6.987	7.102	-0.001	-0.014	-0.099	0.000
6	A	10	ILE	0	0.013	0.007	8.628	-0.178	-0.178	0.000	0.000	0.000	0.000
7	A	11	ASP	-1	-0.851	-0.937	11.208	-19.705	-19.705	0.000	0.000	0.000	0.000
8	A	12	LEU	0	-0.034	-0.012	14.311	1.407	1.407	0.000	0.000	0.000	0.000
9	A	13	HIS	1	0.808	0.892	15.933	15.648	15.648	0.000	0.000	0.000	0.000
10	A	14	LYS	1	0.865	0.930	19.715	12.720	12.720	0.000	0.000	0.000	0.000
11	A	15	ARG	1	0.825	0.914	21.918	11.755	11.755	0.000	0.000	0.000	0.000
12	A	16	TYR	0	0.025	-0.003	23.886	-0.171	-0.171	0.000	0.000	0.000	0.000
13	A	17	GLY	0	0.050	0.025	28.314	0.374	0.374	0.000	0.000	0.000	0.000
14	A	18	GLY	0	0.029	0.008	29.733	-0.279	-0.279	0.000	0.000	0.000	0.000
15	A	19	HIS	0	0.016	0.016	29.731	-0.050	-0.050	0.000	0.000	0.000	0.000
16	A	20	GLU	-1	-0.804	-0.898	24.019	-13.362	-13.362	0.000	0.000	0.000	0.000
17	A	21	VAL	0	-0.026	-0.003	23.318	0.122	0.122	0.000	0.000	0.000	0.000
18	A	22	LEU	0	-0.016	-0.003	17.932	0.068	0.068	0.000	0.000	0.000	0.000
19	A	23	LYS	1	0.827	0.903	21.013	12.329	12.329	0.000	0.000	0.000	0.000
20	A	24	GLY	0	-0.023	-0.003	17.883	0.329	0.329	0.000	0.000	0.000	0.000
21	A	25	VAL	0	-0.033	-0.004	15.100	0.319	0.319	0.000	0.000	0.000	0.000
22	A	26	SER	0	0.034	0.022	10.706	-0.859	-0.859	0.000	0.000	0.000	0.000
23	A	27	LEU	0	0.016	0.010	7.892	1.061	1.061	0.000	0.000	0.000	0.000
29	A	33	ASP	-1	-0.827	-0.884	5.839	-34.715	-34.715	0.000	0.000	0.000	0.000
30	A	34	VAL	0	-0.002	-0.007	8.019	0.296	0.296	0.000	0.000	0.000	0.000
31	A	35	ILE	0	0.019	0.005	7.658	0.513	0.513	0.000	0.000	0.000	0.000
32	A	36	SER	0	0.016	-0.005	12.060	0.673	0.673	0.000	0.000	0.000	0.000
33	A	37	ILE	0	-0.053	-0.025	14.164	0.060	0.060	0.000	0.000	0.000	0.000
34	A	38	ILE	0	0.042	0.018	17.350	0.848	0.848	0.000	0.000	0.000	0.000
35	A	39	GLY	0	0.081	0.020	20.941	-0.280	-0.280	0.000	0.000	0.000	0.000
36	A	40	SER	0	-0.020	-0.010	23.885	0.262	0.262	0.000	0.000	0.000	0.000
37	A	41	SER	0	0.064	0.048	26.106	-0.530	-0.530	0.000	0.000	0.000	0.000
38	A	42	GLY	0	0.025	0.009	27.543	0.216	0.216	0.000	0.000	0.000	0.000
39	A	43	SER	0	-0.078	-0.053	23.929	-0.285	-0.285	0.000	0.000	0.000	0.000
40	A	44	GLY	0	0.068	0.014	22.329	-0.353	-0.353	0.000	0.000	0.000	0.000
41	A	45	LYS	1	0.844	0.935	19.789	12.201	12.201	0.000	0.000	0.000	0.000
42	A	46	SER	0	0.065	0.017	19.179	-0.660	-0.660	0.000	0.000	0.000	0.000
43	A	47	THR	0	-0.073	-0.022	20.407	-0.006	-0.006	0.000	0.000	0.000	0.000
44	A	48	PHE	0	0.058	0.031	12.734	-0.347	-0.347	0.000	0.000	0.000	0.000
45	A	49	LEU	0	0.064	0.023	15.269	-1.004	-1.004	0.000	0.000	0.000	0.000
46	A	50	ARG	1	0.905	0.936	16.276	12.567	12.567	0.000	0.000	0.000	0.000
47	A	51	CYS	0	-0.061	-0.008	16.485	0.511	0.511	0.000	0.000	0.000	0.000
48	A	52	ILE	0	0.027	0.029	11.119	-0.533	-0.533	0.000	0.000	0.000	0.000
49	A	53	ASN	0	0.051	0.015	13.273	-0.725	-0.725	0.000	0.000	0.000	0.000
50	A	54	PHE	0	0.061	0.014	13.945	1.352	1.352	0.000	0.000	0.000	0.000
51	A	55	LEU	0	-0.069	-0.014	18.284	1.063	1.063	0.000	0.000	0.000	0.000
52	A	56	GLU	-1	-0.861	-0.929	20.315	-11.983	-11.983	0.000	0.000	0.000	0.000
53	A	57	LYS	1	0.863	0.928	20.007	13.104	13.104	0.000	0.000	0.000	0.000
54	A	58	PRO	0	0.054	0.032	16.888	0.673	0.673	0.000	0.000	0.000	0.000
55	A	59	SER	0	-0.024	-0.016	19.833	0.452	0.452	0.000	0.000	0.000	0.000
56	A	60	GLU	-1	-0.854	-0.920	19.265	-14.109	-14.109	0.000	0.000	0.000	0.000
57	A	61	GLY	0	0.084	0.041	15.262	-0.237	-0.237	0.000	0.000	0.000	0.000
58	A	62	ALA	0	-0.037	-0.019	11.820	0.762	0.762	0.000	0.000	0.000	0.000
59	A	63	ILE	0	0.005	0.004	9.629	-1.263	-1.263	0.000	0.000	0.000	0.000
60	A	64	ILE	0	-0.013	0.005	4.937	0.843	0.843	0.000	0.000	0.000	0.000
61	A	65	VAL	0	0.039	0.010	5.785	-5.276	-5.276	0.000	0.000	0.000	0.000
65	A	69	ASN	0	0.006	-0.001	8.038	-2.540	-2.540	0.000	0.000	0.000	0.000
66	A	70	ILE	0	-0.024	-0.002	9.772	2.477	2.477	0.000	0.000	0.000	0.000
67	A	71	ASN	0	0.000	-0.012	12.265	0.070	0.070	0.000	0.000	0.000	0.000
68	A	72	LEU	0	-0.020	-0.003	14.595	0.968	0.968	0.000	0.000	0.000	0.000
69	A	73	VAL	0	-0.003	-0.004	17.440	0.318	0.318	0.000	0.000	0.000	0.000
70	A	74	ARG	1	0.832	0.895	21.193	13.564	13.564	0.000	0.000	0.000	0.000
71	A	75	ASP	-1	-0.865	-0.939	23.893	-11.952	-11.952	0.000	0.000	0.000	0.000
72	A	76	LYS	1	0.967	0.964	26.283	9.949	9.949	0.000	0.000	0.000	0.000
73	A	77	ASP	-1	-0.878	-0.908	28.157	-10.276	-10.276	0.000	0.000	0.000	0.000
74	A	78	GLY	0	0.018	0.015	27.397	0.029	0.029	0.000	0.000	0.000	0.000
75	A	79	GLN	0	-0.067	-0.040	23.597	-0.479	-0.479	0.000	0.000	0.000	0.000
76	A	80	LEU	0	0.018	0.025	17.981	0.132	0.132	0.000	0.000	0.000	0.000
77	A	81	LYS	1	0.885	0.926	20.509	13.424	13.424	0.000	0.000	0.000	0.000
78	A	82	VAL	0	0.042	0.026	16.117	-0.297	-0.297	0.000	0.000	0.000	0.000
79	A	83	ALA	0	-0.022	-0.001	18.375	1.034	1.034	0.000	0.000	0.000	0.000
80	A	84	ASP	-1	-0.828	-0.917	18.502	-14.721	-14.721	0.000	0.000	0.000	0.000
81	A	85	LYS	1	0.982	0.981	19.221	11.023	11.023	0.000	0.000	0.000	0.000
82	A	86	ASN	0	0.033	0.002	19.158	-0.015	-0.015	0.000	0.000	0.000	0.000
83	A	87	GLN	0	0.020	0.023	12.926	0.125	0.125	0.000	0.000	0.000	0.000
84	A	88	LEU	0	0.000	0.002	15.289	-0.975	-0.975	0.000	0.000	0.000	0.000
85	A	89	ARG	1	0.920	0.967	17.347	14.298	14.298	0.000	0.000	0.000	0.000
86	A	90	LEU	0	0.019	0.011	12.048	-0.021	-0.021	0.000	0.000	0.000	0.000
87	A	91	LEU	0	-0.008	0.014	11.494	-0.652	-0.652	0.000	0.000	0.000	0.000
88	A	92	ARG	1	0.832	0.896	13.762	15.331	15.331	0.000	0.000	0.000	0.000
89	A	93	THR	0	-0.034	-0.014	15.580	0.713	0.713	0.000	0.000	0.000	0.000
90	A	94	ARG	1	0.857	0.923	10.221	24.515	24.515	0.000	0.000	0.000	0.000
91	A	95	LEU	0	-0.009	-0.003	9.131	-1.433	-1.433	0.000	0.000	0.000	0.000
92	A	96	THR	0	-0.005	0.005	12.713	1.662	1.662	0.000	0.000	0.000	0.000
93	A	97	MET	0	-0.062	-0.039	15.229	-0.505	-0.505	0.000	0.000	0.000	0.000
94	A	98	VAL	0	0.017	0.034	17.974	0.705	0.705	0.000	0.000	0.000	0.000
95	A	99	PHE	0	-0.029	-0.021	20.417	-0.626	-0.626	0.000	0.000	0.000	0.000
96	A	100	GLN	0	0.067	0.032	23.218	0.309	0.309	0.000	0.000	0.000	0.000
97	A	101	HIS	0	-0.030	0.001	25.641	0.686	0.686	0.000	0.000	0.000	0.000
98	A	102	PHE	0	0.076	0.026	26.262	-0.349	-0.349	0.000	0.000	0.000	0.000
99	A	103	ASN	0	-0.032	0.004	24.997	-0.592	-0.592	0.000	0.000	0.000	0.000
100	A	104	LEU	0	0.022	0.025	26.921	-0.214	-0.214	0.000	0.000	0.000	0.000
101	A	105	TRP	0	0.009	0.003	28.305	0.291	0.291	0.000	0.000	0.000	0.000
102	A	106	SER	0	0.049	0.009	31.735	0.055	0.055	0.000	0.000	0.000	0.000
103	A	107	HIS	0	-0.015	-0.008	33.411	0.254	0.254	0.000	0.000	0.000	0.000
104	A	108	MET	0	-0.033	0.002	31.611	0.011	0.011	0.000	0.000	0.000	0.000
105	A	109	THR	0	0.004	-0.017	34.240	-0.131	-0.131	0.000	0.000	0.000	0.000
106	A	110	VAL	0	0.003	0.003	29.566	-0.345	-0.345	0.000	0.000	0.000	0.000
107	A	111	LEU	0	0.017	0.010	29.393	-0.380	-0.380	0.000	0.000	0.000	0.000
108	A	112	GLU	-1	-0.835	-0.905	29.213	-8.966	-8.966	0.000	0.000	0.000	0.000
109	A	113	ASN	0	-0.062	-0.044	28.159	-0.584	-0.584	0.000	0.000	0.000	0.000
110	A	114	VAL	0	-0.032	-0.007	23.684	-0.458	-0.458	0.000	0.000	0.000	0.000
111	A	115	MET	0	-0.059	-0.019	24.564	-0.268	-0.268	0.000	0.000	0.000	0.000
112	A	116	GLU	-1	-0.858	-0.931	26.356	-10.439	-10.439	0.000	0.000	0.000	0.000
113	A	117	ALA	0	0.000	-0.001	22.485	-0.122	-0.122	0.000	0.000	0.000	0.000
114	A	118	PRO	0	0.032	-0.009	21.342	-0.297	-0.297	0.000	0.000	0.000	0.000
115	A	119	ILE	0	-0.007	0.009	22.947	-0.065	-0.065	0.000	0.000	0.000	0.000
116	A	120	GLN	0	-0.028	-0.011	26.204	-0.100	-0.100	0.000	0.000	0.000	0.000
117	A	121	VAL	0	-0.071	-0.034	20.933	-0.124	-0.124	0.000	0.000	0.000	0.000
118	A	122	LEU	0	-0.065	-0.044	18.087	-0.556	-0.556	0.000	0.000	0.000	0.000
119	A	123	GLY	0	0.002	0.022	21.765	-0.102	-0.102	0.000	0.000	0.000	0.000
120	A	124	LEU	0	-0.033	-0.006	21.336	0.257	0.257	0.000	0.000	0.000	0.000
121	A	125	SER	0	0.017	-0.007	25.205	0.494	0.494	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.980	0.969	27.770	8.586	8.586	0.000	0.000	0.000	0.000
123	A	127	HIS	0	-0.050	-0.027	28.466	0.328	0.328	0.000	0.000	0.000	0.000
124	A	128	ASP	-1	-0.751	-0.862	24.459	-11.079	-11.079	0.000	0.000	0.000	0.000
125	A	129	ALA	0	0.006	0.005	24.538	-0.338	-0.338	0.000	0.000	0.000	0.000
126	A	130	ARG	1	0.942	0.970	25.614	8.968	8.968	0.000	0.000	0.000	0.000
127	A	131	GLU	-1	-0.870	-0.934	26.009	-9.967	-9.967	0.000	0.000	0.000	0.000
128	A	132	ARG	1	0.798	0.897	17.794	14.649	14.649	0.000	0.000	0.000	0.000
129	A	133	ALA	0	0.003	-0.004	23.286	-0.155	-0.155	0.000	0.000	0.000	0.000
130	A	134	LEU	0	0.002	0.000	25.503	0.018	0.018	0.000	0.000	0.000	0.000
131	A	135	LYS	1	0.891	0.968	18.544	13.847	13.847	0.000	0.000	0.000	0.000
132	A	136	TYR	0	-0.067	-0.075	17.798	-0.206	-0.206	0.000	0.000	0.000	0.000
133	A	137	LEU	0	0.001	-0.009	22.889	-0.014	-0.014	0.000	0.000	0.000	0.000
134	A	138	ALA	0	0.019	0.014	26.326	0.193	0.193	0.000	0.000	0.000	0.000
135	A	139	LYS	1	0.779	0.879	18.310	13.589	13.589	0.000	0.000	0.000	0.000
136	A	140	VAL	0	-0.029	-0.004	22.506	-0.031	-0.031	0.000	0.000	0.000	0.000
137	A	141	GLY	0	-0.001	0.015	24.910	0.251	0.251	0.000	0.000	0.000	0.000
138	A	142	ILE	0	-0.064	-0.029	28.521	0.316	0.316	0.000	0.000	0.000	0.000
139	A	143	ASP	-1	-0.812	-0.907	30.255	-8.396	-8.396	0.000	0.000	0.000	0.000
140	A	144	GLU	-1	-0.892	-0.951	33.003	-7.988	-7.988	0.000	0.000	0.000	0.000
141	A	145	ARG	1	0.955	0.978	34.964	7.271	7.271	0.000	0.000	0.000	0.000
142	A	146	ALA	0	-0.042	-0.030	33.647	0.172	0.172	0.000	0.000	0.000	0.000
143	A	147	GLN	0	-0.014	-0.032	30.492	-0.013	-0.013	0.000	0.000	0.000	0.000
144	A	148	GLY	0	0.019	0.014	33.400	-0.100	-0.100	0.000	0.000	0.000	0.000
145	A	149	LYS	1	0.865	0.948	35.749	7.991	7.991	0.000	0.000	0.000	0.000
146	A	150	TYR	0	0.039	0.018	35.102	-0.169	-0.169	0.000	0.000	0.000	0.000
147	A	151	PRO	0	0.001	-0.008	32.061	0.117	0.117	0.000	0.000	0.000	0.000
148	A	152	VAL	0	-0.013	-0.004	34.311	0.002	0.002	0.000	0.000	0.000	0.000
149	A	153	HIS	0	-0.022	-0.006	37.450	0.056	0.056	0.000	0.000	0.000	0.000
150	A	154	LEU	0	-0.044	-0.009	32.611	0.043	0.043	0.000	0.000	0.000	0.000
151	A	155	SER	0	0.070	0.026	34.235	-0.127	-0.127	0.000	0.000	0.000	0.000
152	A	156	GLY	0	0.074	0.021	31.853	-0.200	-0.200	0.000	0.000	0.000	0.000
153	A	157	GLY	0	0.061	0.029	29.507	-0.344	-0.344	0.000	0.000	0.000	0.000
154	A	158	GLN	0	0.017	0.017	28.842	-0.216	-0.216	0.000	0.000	0.000	0.000
155	A	159	GLN	0	-0.012	-0.016	29.124	-0.456	-0.456	0.000	0.000	0.000	0.000
156	A	160	GLN	0	0.014	-0.020	24.369	-0.422	-0.422	0.000	0.000	0.000	0.000
157	A	161	ARG	1	0.824	0.896	24.545	9.536	9.536	0.000	0.000	0.000	0.000
158	A	162	VAL	0	0.031	0.011	24.473	-0.382	-0.382	0.000	0.000	0.000	0.000
159	A	163	SER	0	-0.033	-0.020	23.809	-0.504	-0.504	0.000	0.000	0.000	0.000
160	A	164	ILE	0	0.003	0.001	19.303	-0.616	-0.616	0.000	0.000	0.000	0.000
161	A	165	ALA	0	0.002	0.001	20.002	-0.574	-0.574	0.000	0.000	0.000	0.000
162	A	166	ARG	1	0.844	0.909	21.389	11.893	11.893	0.000	0.000	0.000	0.000
163	A	167	ALA	0	-0.014	-0.003	17.330	-0.331	-0.331	0.000	0.000	0.000	0.000
164	A	168	LEU	0	0.004	-0.011	15.687	-0.800	-0.800	0.000	0.000	0.000	0.000
165	A	169	ALA	0	0.030	0.021	17.490	-0.389	-0.389	0.000	0.000	0.000	0.000
166	A	170	MET	0	-0.033	-0.014	16.731	0.401	0.401	0.000	0.000	0.000	0.000
167	A	171	GLU	-1	-0.861	-0.912	15.021	-15.241	-15.241	0.000	0.000	0.000	0.000
168	A	172	PRO	0	-0.031	0.009	12.311	-0.786	-0.786	0.000	0.000	0.000	0.000
169	A	173	ASP	-1	-0.831	-0.906	6.985	-30.032	-30.032	0.000	0.000	0.000	0.000
170	A	174	VAL	0	-0.045	-0.038	7.004	-1.429	-1.429	0.000	0.000	0.000	0.000
171	A	175	LEU	0	-0.004	0.011	9.529	1.384	1.384	0.000	0.000	0.000	0.000
172	A	176	LEU	0	-0.009	-0.010	11.726	-0.611	-0.611	0.000	0.000	0.000	0.000
173	A	177	PHE	0	0.049	0.006	14.582	1.168	1.168	0.000	0.000	0.000	0.000
174	A	178	ASP	-1	-0.798	-0.907	17.995	-14.253	-14.253	0.000	0.000	0.000	0.000
175	A	179	GLU	-1	-0.843	-0.929	20.679	-11.450	-11.450	0.000	0.000	0.000	0.000
176	A	180	PRO	0	0.006	0.019	20.592	0.580	0.580	0.000	0.000	0.000	0.000
177	A	181	THR	0	0.030	-0.003	23.556	0.273	0.273	0.000	0.000	0.000	0.000
178	A	182	SER	0	-0.005	-0.010	26.372	0.493	0.493	0.000	0.000	0.000	0.000
179	A	183	ALA	0	-0.012	-0.002	28.528	0.317	0.317	0.000	0.000	0.000	0.000
180	A	184	LEU	0	-0.076	-0.029	27.429	0.169	0.169	0.000	0.000	0.000	0.000
181	A	185	ASP	-1	-0.836	-0.918	31.570	-8.434	-8.434	0.000	0.000	0.000	0.000
182	A	186	PRO	0	-0.007	-0.007	32.788	-0.297	-0.297	0.000	0.000	0.000	0.000
183	A	187	GLU	-1	-0.891	-0.954	32.665	-8.398	-8.398	0.000	0.000	0.000	0.000
184	A	188	LEU	0	-0.018	-0.013	31.173	-0.168	-0.168	0.000	0.000	0.000	0.000
185	A	189	VAL	0	-0.019	0.004	27.347	-0.424	-0.424	0.000	0.000	0.000	0.000
186	A	190	GLY	0	0.033	0.002	26.881	-0.413	-0.413	0.000	0.000	0.000	0.000
187	A	191	GLU	-1	-0.925	-0.945	26.860	-9.606	-9.606	0.000	0.000	0.000	0.000
188	A	192	VAL	0	0.006	0.002	23.321	-0.359	-0.359	0.000	0.000	0.000	0.000
189	A	193	LEU	0	0.011	0.003	22.345	-0.575	-0.575	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.982	0.995	21.739	9.718	9.718	0.000	0.000	0.000	0.000
191	A	195	ILE	0	-0.015	0.008	20.726	-0.326	-0.326	0.000	0.000	0.000	0.000
192	A	196	MET	0	-0.053	-0.029	18.241	-0.351	-0.351	0.000	0.000	0.000	0.000
193	A	197	GLN	0	-0.031	-0.025	17.181	-0.580	-0.580	0.000	0.000	0.000	0.000
194	A	198	GLN	0	0.040	0.025	17.746	-0.550	-0.550	0.000	0.000	0.000	0.000
195	A	199	LEU	0	-0.065	-0.039	14.936	-0.528	-0.528	0.000	0.000	0.000	0.000
196	A	200	ALA	0	0.052	0.018	13.183	-0.975	-0.975	0.000	0.000	0.000	0.000
197	A	201	GLU	-1	-0.889	-0.930	13.470	-14.036	-14.036	0.000	0.000	0.000	0.000
198	A	202	GLU	-1	-0.883	-0.920	14.710	-14.566	-14.566	0.000	0.000	0.000	0.000
199	A	203	GLY	0	0.003	0.013	10.792	-0.543	-0.543	0.000	0.000	0.000	0.000
200	A	204	LYS	1	0.862	0.935	9.146	15.883	15.883	0.000	0.000	0.000	0.000
201	A	205	THR	0	0.012	0.009	5.251	-0.475	-0.475	0.000	0.000	0.000	0.000
202	A	206	MET	0	-0.066	-0.027	7.998	0.872	0.872	0.000	0.000	0.000	0.000
203	A	207	VAL	0	-0.010	0.001	10.251	-1.211	-1.211	0.000	0.000	0.000	0.000
204	A	208	VAL	0	0.003	0.001	12.696	0.979	0.979	0.000	0.000	0.000	0.000
205	A	209	VAL	0	-0.017	0.008	16.413	-0.025	-0.025	0.000	0.000	0.000	0.000
206	A	210	THR	0	-0.004	-0.019	19.301	0.647	0.647	0.000	0.000	0.000	0.000
207	A	211	HIS	0	0.018	0.011	22.190	-0.204	-0.204	0.000	0.000	0.000	0.000
208	A	212	GLU	-1	-0.859	-0.926	24.382	-10.409	-10.409	0.000	0.000	0.000	0.000
209	A	213	MET	0	-0.019	-0.028	23.656	-0.647	-0.647	0.000	0.000	0.000	0.000
210	A	214	GLY	0	0.015	0.020	23.596	-0.257	-0.257	0.000	0.000	0.000	0.000
211	A	215	PHE	0	0.037	0.006	17.111	-0.205	-0.205	0.000	0.000	0.000	0.000
212	A	216	ALA	0	-0.005	-0.002	19.092	-0.537	-0.537	0.000	0.000	0.000	0.000
213	A	217	ARG	1	0.780	0.868	18.964	11.295	11.295	0.000	0.000	0.000	0.000
214	A	218	HIS	0	0.002	0.003	20.244	-0.282	-0.282	0.000	0.000	0.000	0.000
215	A	219	VAL	0	-0.004	-0.001	16.323	-0.069	-0.069	0.000	0.000	0.000	0.000
216	A	220	SER	0	-0.040	-0.022	14.784	-0.897	-0.897	0.000	0.000	0.000	0.000
217	A	221	SER	0	-0.033	-0.010	9.524	0.629	0.629	0.000	0.000	0.000	0.000
218	A	222	HIS	0	-0.050	-0.037	10.955	0.032	0.032	0.000	0.000	0.000	0.000
219	A	223	VAL	0	-0.008	0.003	12.910	0.412	0.412	0.000	0.000	0.000	0.000
220	A	224	ILE	0	0.012	0.000	12.125	-0.146	-0.146	0.000	0.000	0.000	0.000
221	A	225	PHE	0	-0.003	0.001	16.569	0.740	0.740	0.000	0.000	0.000	0.000
222	A	226	LEU	0	-0.032	-0.011	18.222	-0.266	-0.266	0.000	0.000	0.000	0.000
223	A	227	HIS	0	0.014	-0.006	20.918	0.648	0.648	0.000	0.000	0.000	0.000
224	A	228	GLN	0	-0.025	-0.022	23.855	-0.052	-0.052	0.000	0.000	0.000	0.000
225	A	229	GLY	0	0.056	0.035	22.178	0.208	0.208	0.000	0.000	0.000	0.000
226	A	230	LYS	1	0.923	0.962	19.873	12.923	12.923	0.000	0.000	0.000	0.000
227	A	231	ILE	0	0.041	0.019	14.321	0.492	0.492	0.000	0.000	0.000	0.000
228	A	232	GLU	-1	-0.863	-0.870	18.791	-12.077	-12.077	0.000	0.000	0.000	0.000
229	A	233	GLU	-1	-0.773	-0.889	20.222	-12.939	-12.939	0.000	0.000	0.000	0.000
230	A	234	GLU	-1	-0.900	-0.953	13.317	-22.684	-22.684	0.000	0.000	0.000	0.000
231	A	235	GLY	0	-0.007	-0.003	14.942	0.118	0.118	0.000	0.000	0.000	0.000
232	A	236	ASP	-1	-0.790	-0.896	15.780	-16.473	-16.473	0.000	0.000	0.000	0.000
233	A	237	PRO	0	0.024	0.021	16.271	0.738	0.738	0.000	0.000	0.000	0.000
234	A	238	GLU	-1	-0.772	-0.856	19.069	-11.673	-11.673	0.000	0.000	0.000	0.000
235	A	239	GLN	0	-0.046	-0.011	19.829	0.853	0.853	0.000	0.000	0.000	0.000
236	A	240	VAL	0	0.006	0.003	18.271	0.614	0.614	0.000	0.000	0.000	0.000
237	A	241	PHE	0	-0.010	-0.035	20.307	0.628	0.628	0.000	0.000	0.000	0.000
238	A	242	GLY	0	-0.046	-0.019	23.960	0.572	0.572	0.000	0.000	0.000	0.000
239	A	243	ASN	0	-0.076	-0.035	24.625	0.872	0.872	0.000	0.000	0.000	0.000
240	A	244	PRO	0	0.016	0.035	24.636	-0.272	-0.272	0.000	0.000	0.000	0.000
241	A	245	GLN	0	-0.022	-0.030	24.367	0.727	0.727	0.000	0.000	0.000	0.000
242	A	246	SER	0	-0.043	-0.053	25.623	0.660	0.660	0.000	0.000	0.000	0.000
243	A	247	PRO	0	0.024	0.000	27.258	0.068	0.068	0.000	0.000	0.000	0.000
244	A	248	ARG	1	0.846	0.905	26.588	11.561	11.561	0.000	0.000	0.000	0.000
245	A	249	LEU	0	0.015	0.026	22.779	0.124	0.124	0.000	0.000	0.000	0.000
246	A	250	GLN	0	-0.024	-0.023	26.541	0.523	0.523	0.000	0.000	0.000	0.000
247	A	251	GLN	0	-0.016	-0.021	29.630	0.289	0.289	0.000	0.000	0.000	0.000
248	A	252	PHE	0	-0.032	-0.002	24.591	0.242	0.242	0.000	0.000	0.000	0.000
249	A	253	LEU	0	0.027	0.015	25.048	0.177	0.177	0.000	0.000	0.000	0.000
250	A	254	LYS	1	0.930	0.971	28.896	9.435	9.435	0.000	0.000	0.000	0.000
251	A	255	GLY	0	0.000	-0.003	32.254	0.258	0.258	0.000	0.000	0.000	0.000
252	A	256	SER	0	-0.108	-0.064	28.791	0.093	0.093	0.000	0.000	0.000	0.000
253	A	257	LEU	0	0.037	0.012	30.793	0.133	0.133	0.000	0.000	0.000	0.000
254	A	258	LYS	1	0.914	0.959	33.069	8.277	8.277	0.000	0.000	0.000	0.000
255	A	259	LYS	1	0.883	0.967	29.946	10.310	10.310	0.000	0.000	0.000	0.000
256	A	260	LEU	0	0.037	0.015	34.221	0.019	0.019	0.000	0.000	0.000	0.000
257	A	261	GLU	-1	-0.970	-0.995	29.186	-9.957	-9.957	0.000	0.000	0.000	0.000
258	A	262	HIS	0	-0.056	-0.003	29.927	1.096	1.096	0.000	0.000	0.000	0.000

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