FMO DATABASE

FMODB ID: 9LJM2

Calculation Name: 2C9Y-A-Xray547

Preferred Name: Adenylate kinase 2

Target Type: SINGLE PROTEIN

Ligand Name: bis(adenosine)-5'-tetraphosphate | 1,2-ethanediol

Ligand 3-letter code: B4P | EDO

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2C9Y

Chain ID: A

ChEMBL ID: CHEMBL4938

UniProt ID: P54819

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	217
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2459023.390649
FMO2-HF: Nuclear repulsion	2373240.656107
FMO2-HF: Total energy	-85782.734542
FMO2-MP2: Total energy	-86029.05311

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:GLY)

Summations of interaction energy for fragment #1(A:15:GLY)

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.
-89.57	-83.871	9.874	-8.511	-7.064	-0.073

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.828 / q_NPA : 0.912

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	ARG	1	0.848	0.930	3.852	46.140	46.862	-0.012	-0.249	-0.462	0.000
25	A	39	PHE	0	-0.051	-0.022	2.465	-2.260	-1.995	0.631	-0.413	-0.483	-0.002
26	A	40	CYS	0	-0.051	-0.022	2.296	-20.068	-18.059	3.990	-3.385	-2.615	-0.032
27	A	41	VAL	0	-0.042	-0.005	2.365	-7.219	-7.009	1.986	-1.226	-0.970	-0.005
28	A	42	CYS	0	-0.020	0.022	4.934	2.410	2.439	-0.002	-0.009	-0.018	0.000
79	A	94	ASN	0	-0.044	-0.036	2.858	1.253	1.565	0.094	-0.174	-0.231	-0.001
80	A	95	GLY	0	-0.045	-0.021	2.400	-31.257	-29.204	3.188	-3.051	-2.191	-0.033
81	A	96	PHE	0	0.023	-0.022	4.227	4.717	4.816	-0.001	-0.004	-0.094	0.000
4	A	18	ALA	0	0.014	0.014	6.829	3.411	3.411	0.000	0.000	0.000	0.000
5	A	19	VAL	0	0.007	0.013	9.529	0.709	0.709	0.000	0.000	0.000	0.000
6	A	20	LEU	0	-0.022	-0.007	11.623	0.155	0.155	0.000	0.000	0.000	0.000
7	A	21	LEU	0	0.009	0.002	14.876	1.241	1.241	0.000	0.000	0.000	0.000
8	A	22	GLY	0	0.064	0.015	18.549	-0.248	-0.248	0.000	0.000	0.000	0.000
9	A	23	PRO	0	-0.031	0.007	21.332	-0.016	-0.016	0.000	0.000	0.000	0.000
10	A	24	PRO	0	0.005	-0.021	23.342	-0.411	-0.411	0.000	0.000	0.000	0.000
11	A	25	GLY	0	0.037	0.019	24.387	0.335	0.335	0.000	0.000	0.000	0.000
12	A	26	ALA	0	0.020	0.017	22.094	0.109	0.109	0.000	0.000	0.000	0.000
13	A	27	GLY	0	0.053	0.016	20.349	-0.100	-0.100	0.000	0.000	0.000	0.000
14	A	28	LYS	1	0.846	0.933	16.771	15.569	15.569	0.000	0.000	0.000	0.000
15	A	29	GLY	0	0.024	0.009	16.090	-0.956	-0.956	0.000	0.000	0.000	0.000
16	A	30	THR	0	-0.026	-0.011	17.532	0.029	0.029	0.000	0.000	0.000	0.000
17	A	31	GLN	0	0.026	0.015	13.854	-0.914	-0.914	0.000	0.000	0.000	0.000
18	A	32	ALA	0	0.018	0.017	11.933	-1.456	-1.456	0.000	0.000	0.000	0.000
19	A	33	PRO	0	0.022	0.010	10.996	-2.129	-2.129	0.000	0.000	0.000	0.000
20	A	34	ARG	1	0.840	0.897	11.404	17.100	17.100	0.000	0.000	0.000	0.000
21	A	35	LEU	0	-0.004	0.000	8.393	-1.257	-1.257	0.000	0.000	0.000	0.000
22	A	36	ALA	0	-0.005	-0.007	6.700	-4.598	-4.598	0.000	0.000	0.000	0.000
23	A	37	GLU	-1	-0.939	-0.959	6.875	-30.164	-30.164	0.000	0.000	0.000	0.000
24	A	38	ASN	0	0.049	0.029	6.694	-0.810	-0.810	0.000	0.000	0.000	0.000
29	A	43	HIS	0	0.001	-0.006	8.417	-0.985	-0.985	0.000	0.000	0.000	0.000
30	A	44	LEU	0	0.004	-0.016	10.870	1.481	1.481	0.000	0.000	0.000	0.000
31	A	45	ALA	0	0.068	0.039	13.358	0.332	0.332	0.000	0.000	0.000	0.000
32	A	46	THR	0	0.009	-0.003	16.779	0.516	0.516	0.000	0.000	0.000	0.000
33	A	47	GLY	0	0.000	0.001	19.527	0.412	0.412	0.000	0.000	0.000	0.000
34	A	48	ASP	-1	-0.847	-0.931	18.668	-14.009	-14.009	0.000	0.000	0.000	0.000
35	A	49	MET	0	-0.004	0.014	16.020	-0.070	-0.070	0.000	0.000	0.000	0.000
36	A	50	LEU	0	0.013	0.005	19.216	0.424	0.424	0.000	0.000	0.000	0.000
37	A	51	ARG	1	0.872	0.939	22.931	12.856	12.856	0.000	0.000	0.000	0.000
38	A	52	ALA	0	0.021	0.013	19.990	0.430	0.430	0.000	0.000	0.000	0.000
39	A	53	MET	0	0.023	0.018	20.380	0.399	0.399	0.000	0.000	0.000	0.000
40	A	54	VAL	0	-0.035	0.003	23.004	0.457	0.457	0.000	0.000	0.000	0.000
41	A	55	ALA	0	-0.025	-0.018	24.932	0.379	0.379	0.000	0.000	0.000	0.000
42	A	56	SER	0	-0.030	-0.018	23.611	0.234	0.234	0.000	0.000	0.000	0.000
43	A	57	GLY	0	0.025	0.022	25.664	0.200	0.200	0.000	0.000	0.000	0.000
44	A	58	SER	0	0.003	-0.004	25.142	0.409	0.409	0.000	0.000	0.000	0.000
45	A	59	GLU	-1	-0.951	-0.977	27.686	-10.079	-10.079	0.000	0.000	0.000	0.000
46	A	60	LEU	0	0.040	0.014	22.493	0.256	0.256	0.000	0.000	0.000	0.000
47	A	61	GLY	0	0.036	0.020	26.496	0.049	0.049	0.000	0.000	0.000	0.000
48	A	62	LYS	1	0.868	0.918	27.149	10.137	10.137	0.000	0.000	0.000	0.000
49	A	63	LYS	1	0.856	0.928	26.953	11.650	11.650	0.000	0.000	0.000	0.000
50	A	64	LEU	0	0.021	0.011	23.917	0.188	0.188	0.000	0.000	0.000	0.000
51	A	65	LYS	1	0.847	0.904	28.528	9.472	9.472	0.000	0.000	0.000	0.000
52	A	66	ALA	0	0.001	-0.001	31.015	0.220	0.220	0.000	0.000	0.000	0.000
53	A	67	THR	0	-0.023	-0.027	30.622	0.235	0.235	0.000	0.000	0.000	0.000
54	A	68	MET	0	-0.023	-0.019	27.298	0.061	0.061	0.000	0.000	0.000	0.000
55	A	69	ASP	-1	-0.847	-0.902	32.450	-8.938	-8.938	0.000	0.000	0.000	0.000
56	A	70	ALA	0	-0.062	-0.019	35.521	0.262	0.262	0.000	0.000	0.000	0.000
57	A	71	GLY	0	-0.014	-0.001	35.961	0.166	0.166	0.000	0.000	0.000	0.000
58	A	72	LYS	0	-0.048	-0.011	34.181	-0.001	-0.001	0.000	0.000	0.000	0.000
59	A	73	LEU	0	-0.017	-0.018	30.698	-0.235	-0.235	0.000	0.000	0.000	0.000
60	A	74	VAL	0	0.002	0.000	25.636	0.064	0.064	0.000	0.000	0.000	0.000
61	A	75	SER	0	0.001	-0.018	27.974	-0.089	-0.089	0.000	0.000	0.000	0.000
62	A	76	ASP	-1	-0.768	-0.882	24.421	-12.274	-12.274	0.000	0.000	0.000	0.000
63	A	77	GLU	-1	-0.779	-0.868	23.329	-11.901	-11.901	0.000	0.000	0.000	0.000
64	A	78	MET	0	-0.014	-0.001	23.635	-0.473	-0.473	0.000	0.000	0.000	0.000
65	A	79	VAL	0	-0.011	-0.004	20.163	-0.367	-0.367	0.000	0.000	0.000	0.000
66	A	80	VAL	0	0.018	0.011	18.851	-0.870	-0.870	0.000	0.000	0.000	0.000
67	A	81	GLU	-1	-0.780	-0.871	18.858	-13.006	-13.006	0.000	0.000	0.000	0.000
68	A	82	LEU	0	-0.045	-0.024	19.145	-0.400	-0.400	0.000	0.000	0.000	0.000
69	A	83	ILE	0	0.008	0.007	14.081	-0.761	-0.761	0.000	0.000	0.000	0.000
70	A	84	GLU	-1	-0.835	-0.890	14.978	-17.345	-17.345	0.000	0.000	0.000	0.000
71	A	85	LYS	1	0.829	0.885	15.857	14.157	14.157	0.000	0.000	0.000	0.000
72	A	86	ASN	0	-0.025	-0.019	13.563	-0.368	-0.368	0.000	0.000	0.000	0.000
73	A	87	LEU	0	0.015	0.004	9.826	-1.488	-1.488	0.000	0.000	0.000	0.000
74	A	88	GLU	-1	-0.862	-0.903	12.023	-17.589	-17.589	0.000	0.000	0.000	0.000
75	A	89	THR	0	-0.049	-0.025	12.582	-0.056	-0.056	0.000	0.000	0.000	0.000
76	A	90	PRO	0	-0.003	-0.025	11.260	-2.166	-2.166	0.000	0.000	0.000	0.000
77	A	91	LEU	0	0.001	-0.002	9.728	-2.173	-2.173	0.000	0.000	0.000	0.000
78	A	93	LYS	1	0.950	0.997	6.946	31.510	31.510	0.000	0.000	0.000	0.000
82	A	97	LEU	0	0.009	0.017	6.698	-0.411	-0.411	0.000	0.000	0.000	0.000
83	A	98	LEU	0	0.004	0.001	9.096	1.948	1.948	0.000	0.000	0.000	0.000
84	A	99	ASP	-1	-0.811	-0.912	12.556	-17.017	-17.017	0.000	0.000	0.000	0.000
85	A	100	GLY	0	-0.029	-0.017	15.760	0.557	0.557	0.000	0.000	0.000	0.000
86	A	101	PHE	0	-0.002	-0.005	17.553	1.006	1.006	0.000	0.000	0.000	0.000
87	A	102	PRO	0	0.057	0.036	16.702	-1.027	-1.027	0.000	0.000	0.000	0.000
88	A	103	ARG	1	0.775	0.862	19.810	13.422	13.422	0.000	0.000	0.000	0.000
89	A	104	THR	0	0.018	0.007	23.234	0.326	0.326	0.000	0.000	0.000	0.000
90	A	105	VAL	0	0.060	0.023	23.327	-0.516	-0.516	0.000	0.000	0.000	0.000
91	A	106	ARG	1	0.879	0.933	23.655	10.877	10.877	0.000	0.000	0.000	0.000
92	A	107	GLN	0	-0.009	-0.021	21.553	-0.660	-0.660	0.000	0.000	0.000	0.000
93	A	108	ALA	0	-0.020	-0.009	19.258	-0.745	-0.745	0.000	0.000	0.000	0.000
94	A	109	GLU	-1	-0.909	-0.955	19.333	-13.074	-13.074	0.000	0.000	0.000	0.000
95	A	110	MET	0	0.017	0.004	20.894	-0.261	-0.261	0.000	0.000	0.000	0.000
96	A	111	LEU	0	-0.037	-0.010	14.101	-0.397	-0.397	0.000	0.000	0.000	0.000
97	A	112	ASP	-1	-0.746	-0.834	16.319	-20.012	-20.012	0.000	0.000	0.000	0.000
98	A	113	ASP	-1	-0.869	-0.930	17.671	-14.497	-14.497	0.000	0.000	0.000	0.000
99	A	114	LEU	0	-0.075	-0.032	15.283	-0.152	-0.152	0.000	0.000	0.000	0.000
100	A	115	MET	0	-0.082	-0.036	11.742	-1.909	-1.909	0.000	0.000	0.000	0.000
101	A	116	GLU	-1	-0.865	-0.937	14.750	-18.025	-18.025	0.000	0.000	0.000	0.000
102	A	117	LYS	1	0.782	0.872	17.404	15.293	15.293	0.000	0.000	0.000	0.000
103	A	118	ARG	1	0.764	0.855	10.707	25.345	25.345	0.000	0.000	0.000	0.000
104	A	119	LYS	1	0.916	0.969	13.934	15.904	15.904	0.000	0.000	0.000	0.000
105	A	120	GLU	-1	-0.786	-0.849	9.655	-32.883	-32.883	0.000	0.000	0.000	0.000
106	A	121	LYS	1	0.911	0.934	9.826	31.548	31.548	0.000	0.000	0.000	0.000
107	A	122	LEU	0	-0.016	-0.010	9.690	-3.016	-3.016	0.000	0.000	0.000	0.000
108	A	123	ASP	-1	-0.821	-0.907	6.863	-41.455	-41.455	0.000	0.000	0.000	0.000
109	A	124	SER	0	0.007	-0.002	10.177	2.285	2.285	0.000	0.000	0.000	0.000
110	A	125	VAL	0	-0.020	-0.015	11.807	-0.542	-0.542	0.000	0.000	0.000	0.000
111	A	126	ILE	0	0.021	0.021	12.419	1.224	1.224	0.000	0.000	0.000	0.000
112	A	127	GLU	-1	-0.838	-0.918	15.425	-13.367	-13.367	0.000	0.000	0.000	0.000
113	A	128	PHE	0	-0.014	-0.028	15.265	0.212	0.212	0.000	0.000	0.000	0.000
114	A	129	SER	0	-0.004	0.002	20.099	0.891	0.891	0.000	0.000	0.000	0.000
115	A	130	ILE	0	-0.014	-0.014	23.388	0.004	0.004	0.000	0.000	0.000	0.000
116	A	131	PRO	0	0.037	0.020	26.227	0.154	0.154	0.000	0.000	0.000	0.000
117	A	132	ASP	-1	-0.800	-0.883	30.059	-10.131	-10.131	0.000	0.000	0.000	0.000
118	A	133	SER	0	-0.007	-0.011	31.658	-0.029	-0.029	0.000	0.000	0.000	0.000
119	A	134	LEU	0	-0.017	0.001	28.795	0.211	0.211	0.000	0.000	0.000	0.000
120	A	135	LEU	0	0.000	0.001	26.589	-0.016	-0.016	0.000	0.000	0.000	0.000
121	A	136	ILE	0	0.022	-0.005	29.814	-0.015	-0.015	0.000	0.000	0.000	0.000
122	A	137	ARG	1	0.902	0.977	33.106	9.037	9.037	0.000	0.000	0.000	0.000
123	A	138	ARG	1	0.850	0.928	23.525	12.400	12.400	0.000	0.000	0.000	0.000
124	A	139	ILE	0	-0.060	-0.026	28.482	-0.235	-0.235	0.000	0.000	0.000	0.000
125	A	140	THR	0	0.015	-0.003	31.121	0.058	0.058	0.000	0.000	0.000	0.000
126	A	141	GLY	0	0.009	0.019	34.934	0.046	0.046	0.000	0.000	0.000	0.000
127	A	142	ARG	1	0.732	0.854	26.771	10.879	10.879	0.000	0.000	0.000	0.000
128	A	143	LEU	0	0.035	0.010	33.375	0.299	0.299	0.000	0.000	0.000	0.000
129	A	144	ILE	0	-0.050	-0.021	30.841	-0.437	-0.437	0.000	0.000	0.000	0.000
130	A	145	HIS	0	0.102	0.062	31.090	0.101	0.101	0.000	0.000	0.000	0.000
131	A	146	PRO	0	-0.062	-0.041	32.301	-0.222	-0.222	0.000	0.000	0.000	0.000
132	A	147	LYS	1	0.852	0.921	33.363	8.532	8.532	0.000	0.000	0.000	0.000
133	A	148	SER	0	-0.019	-0.022	27.989	-0.264	-0.264	0.000	0.000	0.000	0.000
134	A	149	GLY	0	0.010	0.015	27.758	-0.381	-0.381	0.000	0.000	0.000	0.000
135	A	150	ARG	1	0.841	0.892	25.775	10.776	10.776	0.000	0.000	0.000	0.000
136	A	151	SER	0	-0.022	-0.020	27.404	0.414	0.414	0.000	0.000	0.000	0.000
137	A	152	TYR	0	0.037	0.005	28.157	-0.491	-0.491	0.000	0.000	0.000	0.000
138	A	153	HIS	0	0.008	-0.022	30.574	0.107	0.107	0.000	0.000	0.000	0.000
139	A	154	GLU	-1	-0.872	-0.938	32.335	-8.699	-8.699	0.000	0.000	0.000	0.000
140	A	155	GLU	-1	-0.894	-0.938	33.847	-8.750	-8.750	0.000	0.000	0.000	0.000
141	A	156	PHE	0	-0.054	-0.043	28.968	-0.233	-0.233	0.000	0.000	0.000	0.000
142	A	157	ASN	0	-0.097	-0.050	26.462	-0.672	-0.672	0.000	0.000	0.000	0.000
143	A	158	PRO	0	0.061	0.046	28.977	0.026	0.026	0.000	0.000	0.000	0.000
144	A	159	PRO	0	-0.034	0.001	30.727	-0.304	-0.304	0.000	0.000	0.000	0.000
145	A	160	LYS	1	0.862	0.904	27.729	10.923	10.923	0.000	0.000	0.000	0.000
146	A	161	GLU	-1	-0.900	-0.948	33.401	-7.698	-7.698	0.000	0.000	0.000	0.000
147	A	162	PRO	0	0.042	0.026	36.179	-0.165	-0.165	0.000	0.000	0.000	0.000
148	A	163	MET	0	-0.041	-0.033	37.331	0.113	0.113	0.000	0.000	0.000	0.000
149	A	164	LYS	1	0.938	0.986	35.731	7.964	7.964	0.000	0.000	0.000	0.000
150	A	165	ASP	-1	-0.740	-0.822	30.216	-10.592	-10.592	0.000	0.000	0.000	0.000
151	A	166	ASP	-1	-0.796	-0.893	28.511	-10.331	-10.331	0.000	0.000	0.000	0.000
152	A	167	ILE	0	-0.078	-0.026	25.725	-0.109	-0.109	0.000	0.000	0.000	0.000
153	A	168	THR	0	-0.045	-0.037	29.180	0.191	0.191	0.000	0.000	0.000	0.000
154	A	169	GLY	0	0.097	0.048	32.766	-0.004	-0.004	0.000	0.000	0.000	0.000
155	A	170	GLU	-1	-0.877	-0.917	35.350	-8.549	-8.549	0.000	0.000	0.000	0.000
156	A	171	PRO	0	-0.016	-0.019	36.481	-0.137	-0.137	0.000	0.000	0.000	0.000
157	A	172	LEU	0	-0.043	-0.004	33.031	-0.163	-0.163	0.000	0.000	0.000	0.000
158	A	173	ILE	0	-0.033	-0.013	36.573	0.294	0.294	0.000	0.000	0.000	0.000
159	A	174	ARG	1	0.992	0.981	36.751	7.181	7.181	0.000	0.000	0.000	0.000
160	A	175	ARG	1	0.941	0.973	29.036	10.205	10.205	0.000	0.000	0.000	0.000
161	A	176	SER	0	-0.024	-0.032	36.386	0.096	0.096	0.000	0.000	0.000	0.000
162	A	177	ASP	-1	-0.876	-0.924	36.183	-8.075	-8.075	0.000	0.000	0.000	0.000
163	A	178	ASP	-1	-0.945	-0.960	32.858	-9.593	-9.593	0.000	0.000	0.000	0.000
164	A	179	ASN	0	0.009	-0.011	36.001	0.147	0.147	0.000	0.000	0.000	0.000
165	A	180	GLU	-1	-0.820	-0.917	37.054	-8.265	-8.265	0.000	0.000	0.000	0.000
166	A	181	LYS	1	0.922	0.973	37.601	7.444	7.444	0.000	0.000	0.000	0.000
167	A	182	ALA	0	0.002	-0.009	36.335	-0.068	-0.068	0.000	0.000	0.000	0.000
168	A	183	LEU	0	0.021	0.017	30.956	-0.211	-0.211	0.000	0.000	0.000	0.000
169	A	184	LYS	1	0.979	0.972	33.183	7.939	7.939	0.000	0.000	0.000	0.000
170	A	185	ILE	0	-0.017	0.003	34.982	-0.028	-0.028	0.000	0.000	0.000	0.000
171	A	186	ARG	1	0.941	0.967	27.664	10.574	10.574	0.000	0.000	0.000	0.000
172	A	187	LEU	0	0.015	0.009	28.844	-0.356	-0.356	0.000	0.000	0.000	0.000
173	A	188	GLN	0	0.050	0.028	30.482	-0.379	-0.379	0.000	0.000	0.000	0.000
174	A	189	ALA	0	0.002	0.012	31.463	-0.082	-0.082	0.000	0.000	0.000	0.000
175	A	190	TYR	0	0.022	0.008	22.925	-0.383	-0.383	0.000	0.000	0.000	0.000
176	A	191	HIS	0	0.033	0.000	27.265	-0.624	-0.624	0.000	0.000	0.000	0.000
177	A	192	THR	0	-0.036	-0.013	29.093	-0.065	-0.065	0.000	0.000	0.000	0.000
178	A	193	GLN	0	-0.024	-0.010	26.589	-0.413	-0.413	0.000	0.000	0.000	0.000
179	A	194	THR	0	-0.001	-0.019	22.772	-0.430	-0.430	0.000	0.000	0.000	0.000
180	A	195	THR	0	0.013	0.011	24.962	-0.365	-0.365	0.000	0.000	0.000	0.000
181	A	196	PRO	0	-0.007	-0.008	26.788	-0.211	-0.211	0.000	0.000	0.000	0.000
182	A	197	LEU	0	-0.019	0.005	20.700	-0.235	-0.235	0.000	0.000	0.000	0.000
183	A	198	ILE	0	0.021	0.013	22.069	-0.697	-0.697	0.000	0.000	0.000	0.000
184	A	199	GLU	-1	-0.799	-0.894	22.920	-11.992	-11.992	0.000	0.000	0.000	0.000
185	A	200	TYR	0	-0.055	-0.051	19.538	0.315	0.315	0.000	0.000	0.000	0.000
186	A	201	TYR	0	0.090	0.011	16.879	-0.164	-0.164	0.000	0.000	0.000	0.000
187	A	202	ARG	1	0.824	0.913	19.487	11.471	11.471	0.000	0.000	0.000	0.000
188	A	203	LYS	1	0.854	0.924	22.039	11.726	11.726	0.000	0.000	0.000	0.000
189	A	204	ARG	1	0.788	0.881	15.077	19.010	19.010	0.000	0.000	0.000	0.000
190	A	205	GLY	0	0.002	0.007	18.231	-0.838	-0.838	0.000	0.000	0.000	0.000
191	A	206	ILE	0	-0.007	0.004	13.983	-0.564	-0.564	0.000	0.000	0.000	0.000
192	A	207	HIS	0	-0.055	-0.033	15.243	-1.161	-1.161	0.000	0.000	0.000	0.000
193	A	208	SER	0	-0.022	-0.014	15.547	-0.220	-0.220	0.000	0.000	0.000	0.000
194	A	209	ALA	0	-0.003	0.023	17.410	-0.479	-0.479	0.000	0.000	0.000	0.000
195	A	210	ILE	0	-0.038	-0.013	16.053	-0.140	-0.140	0.000	0.000	0.000	0.000
196	A	211	ASP	-1	-0.759	-0.840	19.399	-12.072	-12.072	0.000	0.000	0.000	0.000
197	A	212	ALA	0	-0.006	-0.010	20.829	-0.312	-0.312	0.000	0.000	0.000	0.000
198	A	213	SER	0	-0.104	-0.090	22.096	0.409	0.409	0.000	0.000	0.000	0.000
199	A	214	GLN	0	-0.028	-0.012	22.268	0.424	0.424	0.000	0.000	0.000	0.000
200	A	215	THR	0	0.056	0.023	23.542	-0.289	-0.289	0.000	0.000	0.000	0.000
201	A	216	PRO	0	0.039	0.006	20.078	-0.577	-0.577	0.000	0.000	0.000	0.000
202	A	217	ASP	-1	-0.807	-0.893	17.918	-16.405	-16.405	0.000	0.000	0.000	0.000
203	A	218	VAL	0	0.018	0.021	17.758	-0.828	-0.828	0.000	0.000	0.000	0.000
204	A	219	VAL	0	-0.031	-0.008	17.255	-0.690	-0.690	0.000	0.000	0.000	0.000
205	A	220	PHE	0	0.003	0.004	10.863	-0.796	-0.796	0.000	0.000	0.000	0.000
206	A	221	ALA	0	0.051	0.021	13.603	-1.484	-1.484	0.000	0.000	0.000	0.000
207	A	222	SER	0	-0.048	-0.039	14.793	-0.605	-0.605	0.000	0.000	0.000	0.000
208	A	223	ILE	0	0.018	0.003	10.698	-0.334	-0.334	0.000	0.000	0.000	0.000
209	A	224	LEU	0	-0.007	0.007	9.229	-2.115	-2.115	0.000	0.000	0.000	0.000
210	A	225	ALA	0	0.004	0.020	11.093	-1.384	-1.384	0.000	0.000	0.000	0.000
211	A	226	ALA	0	-0.037	-0.018	13.144	-0.079	-0.079	0.000	0.000	0.000	0.000
212	A	227	PHE	0	0.018	-0.020	7.370	-0.392	-0.392	0.000	0.000	0.000	0.000
213	A	228	SER	0	-0.006	0.001	9.308	-1.241	-1.241	0.000	0.000	0.000	0.000
214	A	229	LYS	1	0.894	0.940	10.385	19.531	19.531	0.000	0.000	0.000	0.000
215	A	230	ALA	0	-0.058	-0.027	10.694	1.066	1.066	0.000	0.000	0.000	0.000
216	A	231	THR	0	-0.108	-0.071	6.152	-2.369	-2.369	0.000	0.000	0.000	0.000
217	A	232	CYS	-1	-0.951	-0.952	9.224	-24.500	-24.500	0.000	0.000	0.000	0.000

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