FMO DATABASE

FMODB ID: RK598

Calculation Name: 3A4M-A-Xray549

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-diphosphate | 1,2-ethanediol | magnesium ion | iodide ion

Ligand 3-letter code: ADP | EDO | MG | IOD

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3A4M

Chain ID: A

ChEMBL ID:

UniProt ID: Q58933

Base Structure: X-ray

Registration Date: 2025-10-12

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	239
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3299163.132008
FMO2-HF: Nuclear repulsion	3201590.709251
FMO2-HF: Total energy	-97572.422757
FMO2-MP2: Total energy	-97862.936831

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:3:ASP)

Summations of interaction energy for fragment #1(A:3:ASP)

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.
-38.513	-34.231	9.567	-7.493	-6.354	-0.071

Interaction energy analysis for fragmet #1(A:3:ASP)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : -0.118 / q_NPA : -0.066

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	5	MET	0	-0.066	-0.018	3.001	-15.144	-12.559	0.109	-1.434	-1.260	-0.005
72	A	74	TRP	0	0.020	-0.007	4.225	-3.505	-3.111	-0.001	-0.187	-0.205	0.000
97	A	99	LYS	1	0.909	0.973	4.129	6.063	6.179	-0.001	-0.015	-0.099	0.000
98	A	100	ASN	0	-0.002	-0.014	3.224	8.624	8.964	0.002	-0.075	-0.266	0.000
169	A	171	SER	0	-0.082	-0.057	2.964	-1.606	-0.592	0.074	-0.409	-0.679	-0.002
170	A	172	LYS	1	0.864	0.929	1.860	-45.461	-45.722	9.385	-5.354	-3.770	-0.064
171	A	173	GLU	-1	-0.848	-0.890	4.438	-3.427	-3.333	-0.001	-0.019	-0.075	0.000
4	A	6	LEU	0	-0.007	0.000	5.573	3.585	3.585	0.000	0.000	0.000	0.000
5	A	7	ILE	0	0.007	0.001	9.309	-0.100	-0.100	0.000	0.000	0.000	0.000
6	A	8	ILE	0	-0.009	-0.008	11.729	0.535	0.535	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.007	0.014	15.026	0.084	0.084	0.000	0.000	0.000	0.000
8	A	10	THR	0	0.002	-0.002	18.148	0.018	0.018	0.000	0.000	0.000	0.000
9	A	11	GLY	0	0.098	0.050	21.298	0.028	0.028	0.000	0.000	0.000	0.000
10	A	12	LEU	0	0.023	0.017	24.676	0.031	0.031	0.000	0.000	0.000	0.000
11	A	13	PRO	0	0.006	-0.017	27.748	0.009	0.009	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.036	0.023	29.803	0.015	0.015	0.000	0.000	0.000	0.000
13	A	15	VAL	0	-0.032	-0.003	25.069	0.044	0.044	0.000	0.000	0.000	0.000
14	A	16	GLY	0	0.057	0.036	26.124	0.001	0.001	0.000	0.000	0.000	0.000
15	A	17	LYS	1	0.851	0.944	21.986	0.882	0.882	0.000	0.000	0.000	0.000
16	A	18	SER	0	0.038	0.014	21.423	-0.009	-0.009	0.000	0.000	0.000	0.000
17	A	19	THR	0	0.010	-0.003	22.536	0.045	0.045	0.000	0.000	0.000	0.000
18	A	20	PHE	0	0.030	0.017	16.571	0.109	0.109	0.000	0.000	0.000	0.000
19	A	21	SER	0	0.023	-0.014	17.820	-0.019	-0.019	0.000	0.000	0.000	0.000
20	A	22	LYS	1	0.857	0.934	17.719	0.420	0.420	0.000	0.000	0.000	0.000
21	A	23	ASN	0	-0.020	-0.005	19.314	0.261	0.261	0.000	0.000	0.000	0.000
22	A	24	LEU	0	0.024	0.013	13.459	0.176	0.176	0.000	0.000	0.000	0.000
23	A	25	ALA	0	0.037	0.016	14.332	0.205	0.205	0.000	0.000	0.000	0.000
24	A	26	LYS	1	0.934	1.004	15.027	-0.408	-0.408	0.000	0.000	0.000	0.000
25	A	27	ILE	0	-0.020	-0.022	14.393	0.255	0.255	0.000	0.000	0.000	0.000
26	A	28	LEU	0	0.020	0.009	9.296	0.312	0.312	0.000	0.000	0.000	0.000
27	A	29	SER	0	0.026	0.002	11.282	0.820	0.820	0.000	0.000	0.000	0.000
28	A	30	LYS	1	0.913	0.960	13.230	-1.000	-1.000	0.000	0.000	0.000	0.000
29	A	31	ASN	0	-0.092	-0.056	10.200	-0.011	-0.011	0.000	0.000	0.000	0.000
30	A	32	ASN	0	-0.011	0.002	8.611	0.170	0.170	0.000	0.000	0.000	0.000
31	A	33	ILE	0	-0.021	-0.006	6.468	1.790	1.790	0.000	0.000	0.000	0.000
32	A	34	ASP	-1	-0.873	-0.926	8.037	3.907	3.907	0.000	0.000	0.000	0.000
33	A	35	VAL	0	-0.054	-0.034	9.152	-0.767	-0.767	0.000	0.000	0.000	0.000
34	A	36	ILE	0	-0.005	0.010	11.805	0.114	0.114	0.000	0.000	0.000	0.000
35	A	37	VAL	0	-0.033	-0.023	14.490	-0.410	-0.410	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.002	0.000	15.689	0.137	0.137	0.000	0.000	0.000	0.000
37	A	39	GLY	0	0.031	0.016	18.770	-0.190	-0.190	0.000	0.000	0.000	0.000
38	A	40	SER	0	-0.035	-0.060	21.481	0.154	0.154	0.000	0.000	0.000	0.000
39	A	41	ASP	-1	-0.840	-0.915	24.528	-0.480	-0.480	0.000	0.000	0.000	0.000
40	A	42	LEU	0	-0.009	0.016	22.074	0.057	0.057	0.000	0.000	0.000	0.000
41	A	43	ILE	0	-0.024	-0.009	24.076	0.056	0.056	0.000	0.000	0.000	0.000
42	A	44	ARG	1	0.715	0.795	27.289	0.654	0.654	0.000	0.000	0.000	0.000
43	A	45	GLU	-1	-0.955	-0.987	29.773	-0.254	-0.254	0.000	0.000	0.000	0.000
44	A	46	SER	0	-0.029	-0.005	28.860	0.061	0.061	0.000	0.000	0.000	0.000
45	A	47	PHE	0	-0.071	-0.027	30.959	0.019	0.019	0.000	0.000	0.000	0.000
46	A	48	PRO	0	0.009	0.010	34.678	-0.003	-0.003	0.000	0.000	0.000	0.000
47	A	49	VAL	0	0.000	-0.008	37.749	0.003	0.003	0.000	0.000	0.000	0.000
48	A	50	TRP	0	0.017	-0.007	33.295	-0.003	-0.003	0.000	0.000	0.000	0.000
49	A	51	LYS	1	0.924	0.950	36.220	0.259	0.259	0.000	0.000	0.000	0.000
50	A	52	GLU	-1	-0.812	-0.924	35.744	-0.532	-0.532	0.000	0.000	0.000	0.000
51	A	53	LYS	1	0.949	0.976	34.742	0.265	0.265	0.000	0.000	0.000	0.000
52	A	54	TYR	0	0.001	0.008	32.950	0.008	0.008	0.000	0.000	0.000	0.000
53	A	55	GLU	-1	-0.707	-0.801	30.049	-0.636	-0.636	0.000	0.000	0.000	0.000
54	A	56	GLU	-1	-0.852	-0.898	28.895	-0.678	-0.678	0.000	0.000	0.000	0.000
55	A	57	PHE	0	0.035	0.009	28.016	-0.073	-0.073	0.000	0.000	0.000	0.000
56	A	58	ILE	0	0.033	0.028	26.729	-0.031	-0.031	0.000	0.000	0.000	0.000
57	A	59	LYS	1	0.860	0.952	23.917	1.142	1.142	0.000	0.000	0.000	0.000
58	A	60	LYS	1	0.860	0.902	23.178	0.633	0.633	0.000	0.000	0.000	0.000
59	A	61	SER	0	-0.023	-0.021	22.855	-0.049	-0.049	0.000	0.000	0.000	0.000
60	A	62	THR	0	0.020	-0.004	20.218	0.018	0.018	0.000	0.000	0.000	0.000
61	A	63	TYR	0	-0.066	-0.077	18.652	-0.110	-0.110	0.000	0.000	0.000	0.000
62	A	64	ARG	1	0.939	0.980	17.827	0.532	0.532	0.000	0.000	0.000	0.000
63	A	65	LEU	0	0.018	0.019	18.074	-0.009	-0.009	0.000	0.000	0.000	0.000
64	A	66	ILE	0	0.017	0.009	13.726	0.013	0.013	0.000	0.000	0.000	0.000
65	A	67	ASP	-1	-0.796	-0.875	13.403	-2.138	-2.138	0.000	0.000	0.000	0.000
66	A	68	SER	0	-0.036	-0.028	13.501	-0.114	-0.114	0.000	0.000	0.000	0.000
67	A	69	ALA	0	0.045	0.024	13.054	0.149	0.149	0.000	0.000	0.000	0.000
68	A	70	LEU	0	-0.004	0.009	7.804	0.240	0.240	0.000	0.000	0.000	0.000
69	A	71	LYS	1	0.817	0.917	8.207	-0.077	-0.077	0.000	0.000	0.000	0.000
70	A	72	ASN	0	-0.027	-0.007	7.912	-0.039	-0.039	0.000	0.000	0.000	0.000
71	A	73	TYR	0	0.027	0.007	7.708	1.413	1.413	0.000	0.000	0.000	0.000
73	A	75	VAL	0	-0.011	-0.007	8.672	1.005	1.005	0.000	0.000	0.000	0.000
74	A	76	ILE	0	-0.012	0.004	11.716	-0.690	-0.690	0.000	0.000	0.000	0.000
75	A	77	VAL	0	0.004	-0.009	14.230	0.342	0.342	0.000	0.000	0.000	0.000
76	A	78	ASP	-1	-0.778	-0.889	16.756	-0.685	-0.685	0.000	0.000	0.000	0.000
77	A	79	ASP	-1	-0.741	-0.846	20.016	-0.893	-0.893	0.000	0.000	0.000	0.000
78	A	80	THR	0	-0.086	-0.061	21.879	-0.056	-0.056	0.000	0.000	0.000	0.000
79	A	81	ASN	0	0.001	-0.017	19.469	0.006	0.006	0.000	0.000	0.000	0.000
80	A	82	TYR	0	-0.016	-0.012	22.983	-0.081	-0.081	0.000	0.000	0.000	0.000
81	A	83	TYR	0	0.043	-0.019	26.214	-0.015	-0.015	0.000	0.000	0.000	0.000
82	A	84	ASN	0	0.047	0.004	23.006	-0.139	-0.139	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.057	-0.044	22.279	-0.171	-0.171	0.000	0.000	0.000	0.000
84	A	86	MET	0	0.000	0.017	22.041	-0.053	-0.053	0.000	0.000	0.000	0.000
85	A	87	ARG	1	0.802	0.870	18.756	1.456	1.456	0.000	0.000	0.000	0.000
86	A	88	ARG	1	0.962	0.987	17.609	1.475	1.475	0.000	0.000	0.000	0.000
87	A	89	ASP	-1	-0.801	-0.878	17.981	-1.724	-1.724	0.000	0.000	0.000	0.000
88	A	90	LEU	0	-0.006	-0.006	15.528	-0.161	-0.161	0.000	0.000	0.000	0.000
89	A	91	ILE	0	0.016	0.014	13.430	-0.416	-0.416	0.000	0.000	0.000	0.000
90	A	92	ASN	0	-0.005	-0.007	13.240	-0.668	-0.668	0.000	0.000	0.000	0.000
91	A	93	ILE	0	-0.018	0.006	12.567	-0.043	-0.043	0.000	0.000	0.000	0.000
92	A	94	ALA	0	0.022	0.005	9.128	-0.198	-0.198	0.000	0.000	0.000	0.000
93	A	95	LYS	1	0.884	0.955	9.272	2.386	2.386	0.000	0.000	0.000	0.000
94	A	96	LYS	1	0.825	0.911	11.538	1.915	1.915	0.000	0.000	0.000	0.000
95	A	97	TYR	0	-0.037	-0.045	8.885	0.709	0.709	0.000	0.000	0.000	0.000
96	A	98	ASN	0	-0.006	-0.004	7.398	-1.693	-1.693	0.000	0.000	0.000	0.000
99	A	101	TYR	0	-0.025	-0.043	5.972	0.682	0.682	0.000	0.000	0.000	0.000
100	A	102	ALA	0	0.029	0.010	8.983	0.145	0.145	0.000	0.000	0.000	0.000
101	A	103	ILE	0	-0.010	0.021	11.515	0.367	0.367	0.000	0.000	0.000	0.000
102	A	104	ILE	0	-0.001	-0.004	13.374	0.060	0.060	0.000	0.000	0.000	0.000
103	A	105	TYR	0	-0.066	-0.077	16.876	0.154	0.154	0.000	0.000	0.000	0.000
104	A	106	LEU	0	0.000	0.009	20.069	0.100	0.100	0.000	0.000	0.000	0.000
105	A	107	LYS	1	0.865	0.905	22.955	0.875	0.875	0.000	0.000	0.000	0.000
106	A	108	ALA	0	0.042	0.020	26.608	0.043	0.043	0.000	0.000	0.000	0.000
107	A	109	SER	0	0.055	0.025	30.012	-0.028	-0.028	0.000	0.000	0.000	0.000
108	A	110	LEU	0	0.028	0.005	33.636	0.013	0.013	0.000	0.000	0.000	0.000
109	A	111	ASP	-1	-0.819	-0.900	35.643	-0.272	-0.272	0.000	0.000	0.000	0.000
110	A	112	VAL	0	0.044	0.024	32.549	0.021	0.021	0.000	0.000	0.000	0.000
111	A	113	LEU	0	-0.061	-0.021	29.904	0.011	0.011	0.000	0.000	0.000	0.000
112	A	114	ILE	0	-0.018	-0.013	33.783	0.013	0.013	0.000	0.000	0.000	0.000
113	A	115	ARG	1	0.914	0.951	37.384	0.247	0.247	0.000	0.000	0.000	0.000
114	A	116	ARG	1	0.883	0.935	28.950	0.391	0.391	0.000	0.000	0.000	0.000
115	A	117	ASN	0	-0.102	-0.068	35.103	0.007	0.007	0.000	0.000	0.000	0.000
116	A	118	ILE	0	0.015	0.008	36.083	0.013	0.013	0.000	0.000	0.000	0.000
117	A	119	GLU	-1	-0.853	-0.929	37.115	-0.164	-0.164	0.000	0.000	0.000	0.000
118	A	120	ARG	1	0.823	0.924	30.581	0.367	0.367	0.000	0.000	0.000	0.000
119	A	121	GLY	0	0.053	0.025	36.349	0.004	0.004	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.850	-0.924	38.613	-0.266	-0.266	0.000	0.000	0.000	0.000
121	A	123	LYS	1	0.911	0.947	34.354	0.203	0.203	0.000	0.000	0.000	0.000
122	A	124	ILE	0	-0.013	0.003	32.413	-0.018	-0.018	0.000	0.000	0.000	0.000
123	A	125	PRO	0	0.041	0.020	36.979	0.011	0.011	0.000	0.000	0.000	0.000
124	A	126	ASN	0	0.071	0.041	38.750	-0.049	-0.049	0.000	0.000	0.000	0.000
125	A	127	GLU	-1	-0.790	-0.905	39.477	-0.375	-0.375	0.000	0.000	0.000	0.000
126	A	128	VAL	0	-0.035	-0.012	36.105	-0.026	-0.026	0.000	0.000	0.000	0.000
127	A	129	ILE	0	0.004	0.000	33.730	-0.044	-0.044	0.000	0.000	0.000	0.000
128	A	130	LYS	1	0.886	0.945	35.405	0.358	0.358	0.000	0.000	0.000	0.000
129	A	131	LYS	1	0.827	0.910	37.501	0.391	0.391	0.000	0.000	0.000	0.000
130	A	132	MET	0	-0.045	-0.023	30.253	-0.020	-0.020	0.000	0.000	0.000	0.000
131	A	133	TYR	0	0.035	0.018	32.595	-0.053	-0.053	0.000	0.000	0.000	0.000
132	A	134	GLU	-1	-0.834	-0.903	33.779	-0.482	-0.482	0.000	0.000	0.000	0.000
133	A	135	LYS	1	0.826	0.911	34.544	0.526	0.526	0.000	0.000	0.000	0.000
134	A	136	PHE	0	-0.029	0.003	24.845	-0.038	-0.038	0.000	0.000	0.000	0.000
135	A	137	ASP	-1	-0.823	-0.922	28.136	-0.964	-0.964	0.000	0.000	0.000	0.000
136	A	138	GLU	-1	-0.826	-0.867	26.211	-1.017	-1.017	0.000	0.000	0.000	0.000
137	A	139	PRO	0	-0.042	-0.033	21.196	-0.022	-0.022	0.000	0.000	0.000	0.000
138	A	140	GLY	0	0.040	0.027	22.036	0.007	0.007	0.000	0.000	0.000	0.000
139	A	141	LYS	1	0.877	0.948	22.695	1.067	1.067	0.000	0.000	0.000	0.000
140	A	142	LYS	1	0.841	0.917	25.068	1.183	1.183	0.000	0.000	0.000	0.000
141	A	143	TYR	0	-0.009	-0.008	22.025	0.044	0.044	0.000	0.000	0.000	0.000
142	A	144	LYS	1	1.059	1.024	19.258	1.709	1.709	0.000	0.000	0.000	0.000
143	A	145	TRP	0	0.010	0.022	16.561	-0.075	-0.075	0.000	0.000	0.000	0.000
144	A	146	ASP	-1	-0.771	-0.861	16.710	-2.068	-2.068	0.000	0.000	0.000	0.000
145	A	147	GLU	-1	-0.879	-0.941	18.707	-1.691	-1.691	0.000	0.000	0.000	0.000
146	A	148	PRO	0	-0.092	-0.043	17.000	-0.299	-0.299	0.000	0.000	0.000	0.000
147	A	149	PHE	0	0.002	0.012	11.609	-0.114	-0.114	0.000	0.000	0.000	0.000
148	A	150	LEU	0	0.008	0.000	14.583	0.245	0.245	0.000	0.000	0.000	0.000
149	A	151	ILE	0	-0.002	-0.002	17.461	-0.029	-0.029	0.000	0.000	0.000	0.000
150	A	152	ILE	0	-0.003	-0.001	18.384	0.083	0.083	0.000	0.000	0.000	0.000
151	A	153	ASP	-1	-0.765	-0.841	22.666	-0.520	-0.520	0.000	0.000	0.000	0.000
152	A	154	THR	0	-0.002	-0.023	24.378	0.071	0.071	0.000	0.000	0.000	0.000
153	A	155	THR	0	-0.088	-0.070	26.945	0.070	0.070	0.000	0.000	0.000	0.000
154	A	156	LYS	1	0.859	0.930	27.825	0.490	0.490	0.000	0.000	0.000	0.000
155	A	157	ASP	-1	-0.856	-0.924	26.638	-0.103	-0.103	0.000	0.000	0.000	0.000
156	A	158	ILE	0	-0.067	-0.040	20.520	-0.111	-0.111	0.000	0.000	0.000	0.000
157	A	159	ASP	-1	-0.750	-0.860	20.046	0.148	0.148	0.000	0.000	0.000	0.000
158	A	160	PHE	0	0.008	-0.026	17.858	-0.115	-0.115	0.000	0.000	0.000	0.000
159	A	161	ASN	0	0.006	0.007	16.193	0.052	0.052	0.000	0.000	0.000	0.000
160	A	162	GLU	-1	-0.915	-0.951	15.497	-0.522	-0.522	0.000	0.000	0.000	0.000
161	A	163	ILE	0	0.000	-0.006	14.784	-0.228	-0.228	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.013	0.002	12.104	-0.410	-0.410	0.000	0.000	0.000	0.000
163	A	165	LYS	1	0.946	0.989	10.721	-0.247	-0.247	0.000	0.000	0.000	0.000
164	A	166	LYS	1	0.923	0.947	10.689	0.896	0.896	0.000	0.000	0.000	0.000
165	A	167	LEU	0	-0.003	0.001	9.049	-0.922	-0.922	0.000	0.000	0.000	0.000
166	A	168	ILE	0	0.012	0.000	6.206	-2.104	-2.104	0.000	0.000	0.000	0.000
167	A	169	GLU	-1	-0.911	-0.937	5.984	-0.717	-0.717	0.000	0.000	0.000	0.000
168	A	170	LYS	1	0.890	0.939	6.792	5.145	5.145	0.000	0.000	0.000	0.000
172	A	174	ILE	0	0.008	0.009	5.606	-4.194	-4.194	0.000	0.000	0.000	0.000
173	A	175	PRO	0	-0.020	-0.009	6.197	1.731	1.731	0.000	0.000	0.000	0.000
174	A	176	LYS	1	0.895	0.941	8.923	5.092	5.092	0.000	0.000	0.000	0.000
175	A	177	PHE	-1	-0.896	-0.935	9.609	-2.901	-2.901	0.000	0.000	0.000	0.000
176	A	189	ASN	0	0.031	0.003	28.477	0.044	0.044	0.000	0.000	0.000	0.000
177	A	190	ILE	0	0.084	0.041	30.426	0.003	0.003	0.000	0.000	0.000	0.000
178	A	191	SER	0	0.067	0.034	33.833	0.048	0.048	0.000	0.000	0.000	0.000
179	A	192	ASP	-1	-0.860	-0.902	28.442	-1.033	-1.033	0.000	0.000	0.000	0.000
180	A	193	LYS	1	0.883	0.955	31.551	0.619	0.619	0.000	0.000	0.000	0.000
181	A	194	ILE	0	0.066	0.027	32.538	0.033	0.033	0.000	0.000	0.000	0.000
182	A	195	ASP	-1	-0.761	-0.824	33.717	-0.630	-0.630	0.000	0.000	0.000	0.000
183	A	196	LYS	1	0.772	0.871	28.512	0.741	0.741	0.000	0.000	0.000	0.000
184	A	197	GLU	-1	-0.761	-0.883	32.083	-0.612	-0.612	0.000	0.000	0.000	0.000
185	A	198	THR	0	-0.021	-0.029	35.440	0.041	0.041	0.000	0.000	0.000	0.000
186	A	199	ARG	1	0.850	0.931	32.719	0.673	0.673	0.000	0.000	0.000	0.000
187	A	200	LYS	1	0.859	0.944	33.881	0.434	0.434	0.000	0.000	0.000	0.000
188	A	201	ILE	0	0.026	0.003	36.406	0.035	0.035	0.000	0.000	0.000	0.000
189	A	202	VAL	0	0.042	0.023	39.861	0.026	0.026	0.000	0.000	0.000	0.000
190	A	203	SER	0	-0.062	-0.045	37.608	0.020	0.020	0.000	0.000	0.000	0.000
191	A	204	GLU	-1	-0.861	-0.922	37.859	-0.297	-0.297	0.000	0.000	0.000	0.000
192	A	205	TYR	0	-0.038	-0.049	40.955	0.021	0.021	0.000	0.000	0.000	0.000
193	A	206	ILE	0	0.005	0.003	42.374	0.018	0.018	0.000	0.000	0.000	0.000
194	A	207	LYS	1	0.817	0.910	40.543	0.280	0.280	0.000	0.000	0.000	0.000
195	A	208	SER	0	-0.059	-0.025	43.743	0.025	0.025	0.000	0.000	0.000	0.000
196	A	209	LYS	1	0.953	0.962	45.547	0.235	0.235	0.000	0.000	0.000	0.000
197	A	210	LYS	1	0.887	0.961	46.419	0.174	0.174	0.000	0.000	0.000	0.000
198	A	211	LEU	0	0.007	0.021	47.204	0.006	0.006	0.000	0.000	0.000	0.000
199	A	212	ASP	-1	-0.778	-0.874	48.597	-0.205	-0.205	0.000	0.000	0.000	0.000
200	A	213	LYS	1	0.863	0.892	48.178	0.190	0.190	0.000	0.000	0.000	0.000
201	A	214	ASP	-1	-0.811	-0.882	48.854	-0.226	-0.226	0.000	0.000	0.000	0.000
202	A	215	LYS	1	0.986	0.980	50.660	0.210	0.210	0.000	0.000	0.000	0.000
203	A	216	ILE	0	-0.048	-0.027	44.408	-0.018	-0.018	0.000	0.000	0.000	0.000
204	A	217	LYS	1	0.774	0.891	45.672	0.309	0.309	0.000	0.000	0.000	0.000
205	A	218	GLU	-1	-0.838	-0.935	47.186	-0.289	-0.289	0.000	0.000	0.000	0.000
206	A	219	VAL	0	0.011	0.015	44.706	-0.014	-0.014	0.000	0.000	0.000	0.000
207	A	220	VAL	0	-0.044	-0.026	41.704	-0.027	-0.027	0.000	0.000	0.000	0.000
208	A	221	GLU	-1	-0.802	-0.900	43.762	-0.409	-0.409	0.000	0.000	0.000	0.000
209	A	222	LEU	0	0.076	0.055	46.313	-0.016	-0.016	0.000	0.000	0.000	0.000
210	A	223	ARG	1	0.797	0.878	36.567	0.521	0.521	0.000	0.000	0.000	0.000
211	A	224	LYS	1	0.864	0.941	42.395	0.353	0.353	0.000	0.000	0.000	0.000
212	A	225	GLU	-1	-0.958	-0.998	43.392	-0.344	-0.344	0.000	0.000	0.000	0.000
213	A	226	PHE	0	-0.005	0.006	42.358	-0.006	-0.006	0.000	0.000	0.000	0.000
214	A	227	LEU	0	-0.029	-0.026	38.619	-0.013	-0.013	0.000	0.000	0.000	0.000
215	A	228	LYS	1	0.927	0.963	42.187	0.385	0.385	0.000	0.000	0.000	0.000
216	A	229	LYS	1	0.944	0.979	44.550	0.343	0.343	0.000	0.000	0.000	0.000
217	A	230	ILE	0	-0.022	-0.004	40.489	-0.004	-0.004	0.000	0.000	0.000	0.000
218	A	231	LYS	1	0.925	0.974	37.691	0.576	0.576	0.000	0.000	0.000	0.000
219	A	232	LYS	1	0.770	0.873	42.522	0.459	0.459	0.000	0.000	0.000	0.000
220	A	233	MET	0	0.019	0.006	44.094	-0.016	-0.016	0.000	0.000	0.000	0.000
221	A	234	GLU	-1	-0.845	-0.919	46.582	-0.407	-0.407	0.000	0.000	0.000	0.000
222	A	235	GLU	-1	-0.922	-0.954	39.291	-0.598	-0.598	0.000	0.000	0.000	0.000
223	A	236	VAL	0	-0.038	-0.006	38.565	0.008	0.008	0.000	0.000	0.000	0.000
224	A	237	ASP	-1	-0.773	-0.883	40.085	-0.495	-0.495	0.000	0.000	0.000	0.000
225	A	238	ALA	0	-0.059	-0.040	36.064	-0.005	-0.005	0.000	0.000	0.000	0.000
226	A	239	ASP	-1	-0.879	-0.943	37.439	-0.512	-0.512	0.000	0.000	0.000	0.000
227	A	240	ARG	1	0.794	0.881	39.990	0.366	0.366	0.000	0.000	0.000	0.000
228	A	241	VAL	0	0.046	0.031	41.030	0.023	0.023	0.000	0.000	0.000	0.000
229	A	242	LEU	0	0.022	0.000	36.538	0.014	0.014	0.000	0.000	0.000	0.000
230	A	243	LYS	1	0.886	0.955	41.210	0.328	0.328	0.000	0.000	0.000	0.000
231	A	244	GLU	-1	-0.755	-0.873	44.372	-0.306	-0.306	0.000	0.000	0.000	0.000
232	A	245	PHE	0	-0.028	-0.010	41.559	0.007	0.007	0.000	0.000	0.000	0.000
233	A	246	LYS	1	0.871	0.935	40.119	0.392	0.392	0.000	0.000	0.000	0.000
234	A	247	ASP	-1	-0.856	-0.934	45.820	-0.280	-0.280	0.000	0.000	0.000	0.000
235	A	248	LEU	0	-0.022	-0.001	47.270	0.012	0.012	0.000	0.000	0.000	0.000
236	A	249	LEU	0	-0.036	-0.032	44.101	0.009	0.009	0.000	0.000	0.000	0.000
237	A	250	ASN	0	-0.041	-0.013	48.576	0.012	0.012	0.000	0.000	0.000	0.000
238	A	251	SER	0	-0.048	-0.025	50.989	0.015	0.015	0.000	0.000	0.000	0.000
239	A	252	TYR	-1	-0.955	-0.956	51.320	-0.227	-0.227	0.000	0.000	0.000	0.000

Top

Graph

Overview

Highlights

Data Search

Manual

Support

Interactive mode: IFIE and PIEDA for fragment #1(A:3:ASP)