FMO DATABASE

FMODB ID: 2M71R

Calculation Name: 1JJV-A-Xray547

Preferred Name:

Target Type:

Ligand Name: adenosine-5'-triphosphate | mercury (ii) ion

Ligand 3-letter code: ATP | HG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1JJV

Chain ID: A

ChEMBL ID:

UniProt ID: P44920

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	205
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2274655.571434
FMO2-HF: Nuclear repulsion	2193971.351039
FMO2-HF: Total energy	-80684.220395
FMO2-MP2: Total energy	-80922.360434

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:1:MET)

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

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.
-155.868	-153.02	4.751	-2.126	-5.472	-0.023

Interaction energy analysis for fragmet #1(A:1:MET)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.798 / q_NPA : 0.896

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	3	TYR	0	0.066	0.021	2.644	-7.669	-5.026	0.801	-1.644	-1.799	-0.016
4	A	4	ILE	0	-0.037	-0.019	3.493	4.556	5.047	0.019	-0.085	-0.425	0.000
98	A	98	GLN	0	-0.099	-0.046	5.108	-2.290	-2.199	-0.001	-0.001	-0.088	0.000
100	A	100	LEU	0	-0.001	0.001	5.416	-0.625	-0.515	-0.001	-0.018	-0.091	0.000
101	A	101	ALA	0	-0.040	-0.026	2.350	-6.250	-6.015	3.939	-1.733	-2.441	-0.005
102	A	102	GLU	-1	-0.907	-0.946	3.343	-25.581	-26.500	-0.005	1.368	-0.444	-0.002
104	A	104	THR	0	-0.005	-0.015	4.534	-7.515	-7.318	-0.001	-0.013	-0.184	0.000
5	A	5	VAL	0	0.051	0.026	6.353	1.847	1.847	0.000	0.000	0.000	0.000
6	A	6	GLY	0	0.007	-0.003	10.186	0.594	0.594	0.000	0.000	0.000	0.000
7	A	7	LEU	0	-0.010	0.009	12.257	0.995	0.995	0.000	0.000	0.000	0.000
8	A	8	THR	0	-0.017	-0.037	15.562	0.602	0.602	0.000	0.000	0.000	0.000
9	A	9	GLY	0	0.082	0.030	18.627	0.213	0.213	0.000	0.000	0.000	0.000
10	A	10	GLY	0	0.023	0.032	22.441	-0.046	-0.046	0.000	0.000	0.000	0.000
11	A	11	ILE	0	-0.025	-0.008	25.628	-0.231	-0.231	0.000	0.000	0.000	0.000
12	A	12	GLY	0	0.055	0.026	27.898	0.126	0.126	0.000	0.000	0.000	0.000
13	A	13	SER	0	-0.081	-0.066	24.827	-0.132	-0.132	0.000	0.000	0.000	0.000
14	A	14	GLY	0	0.093	0.052	25.784	-0.093	-0.093	0.000	0.000	0.000	0.000
15	A	15	LYS	1	0.842	0.924	20.097	12.549	12.549	0.000	0.000	0.000	0.000
16	A	16	THR	0	0.040	0.016	20.887	-0.395	-0.395	0.000	0.000	0.000	0.000
17	A	17	THR	0	-0.002	0.006	22.239	-0.227	-0.227	0.000	0.000	0.000	0.000
18	A	18	ILE	0	0.025	0.009	19.378	-0.122	-0.122	0.000	0.000	0.000	0.000
19	A	19	ALA	0	0.020	0.002	17.881	-0.531	-0.531	0.000	0.000	0.000	0.000
20	A	20	ASN	0	-0.021	-0.007	18.519	-0.879	-0.879	0.000	0.000	0.000	0.000
21	A	21	LEU	0	0.035	0.029	20.876	-0.168	-0.168	0.000	0.000	0.000	0.000
22	A	22	PHE	0	0.011	0.006	15.772	-0.175	-0.175	0.000	0.000	0.000	0.000
23	A	23	THR	0	-0.066	-0.032	16.492	-0.425	-0.425	0.000	0.000	0.000	0.000
24	A	24	ASP	-1	-0.920	-0.964	18.168	-13.152	-13.152	0.000	0.000	0.000	0.000
25	A	25	LEU	0	-0.087	-0.041	17.991	0.365	0.365	0.000	0.000	0.000	0.000
26	A	26	GLY	0	-0.025	-0.011	17.104	-0.637	-0.637	0.000	0.000	0.000	0.000
27	A	27	VAL	0	-0.059	-0.011	11.954	-1.328	-1.328	0.000	0.000	0.000	0.000
28	A	28	PRO	0	-0.001	0.007	9.812	1.287	1.287	0.000	0.000	0.000	0.000
29	A	29	LEU	0	0.019	-0.003	11.765	-0.779	-0.779	0.000	0.000	0.000	0.000
30	A	30	VAL	0	-0.053	-0.024	9.277	0.516	0.516	0.000	0.000	0.000	0.000
31	A	31	ASP	-1	-0.814	-0.910	12.518	-15.127	-15.127	0.000	0.000	0.000	0.000
32	A	32	ALA	0	0.021	-0.008	15.872	0.073	0.073	0.000	0.000	0.000	0.000
33	A	33	ASP	-1	-0.872	-0.937	16.885	-12.882	-12.882	0.000	0.000	0.000	0.000
34	A	34	VAL	0	-0.089	-0.043	17.661	0.693	0.693	0.000	0.000	0.000	0.000
35	A	35	VAL	0	0.009	0.001	13.234	0.387	0.387	0.000	0.000	0.000	0.000
36	A	36	ALA	0	-0.008	-0.014	16.443	0.363	0.363	0.000	0.000	0.000	0.000
37	A	37	ARG	1	0.842	0.917	19.352	13.230	13.230	0.000	0.000	0.000	0.000
38	A	38	GLU	-1	-0.739	-0.866	15.632	-16.053	-16.053	0.000	0.000	0.000	0.000
39	A	39	VAL	0	-0.011	0.005	16.272	0.117	0.117	0.000	0.000	0.000	0.000
40	A	40	VAL	0	-0.045	-0.024	18.767	0.367	0.367	0.000	0.000	0.000	0.000
41	A	41	ALA	0	0.013	0.012	21.834	0.430	0.430	0.000	0.000	0.000	0.000
42	A	42	LYS	1	0.875	0.917	23.610	9.255	9.255	0.000	0.000	0.000	0.000
43	A	43	ASP	-1	-0.882	-0.926	25.428	-9.703	-9.703	0.000	0.000	0.000	0.000
44	A	44	SER	0	-0.015	-0.013	21.072	-0.299	-0.299	0.000	0.000	0.000	0.000
45	A	45	PRO	0	0.011	-0.020	20.725	0.351	0.351	0.000	0.000	0.000	0.000
46	A	46	LEU	0	-0.041	-0.018	19.144	0.196	0.196	0.000	0.000	0.000	0.000
47	A	47	LEU	0	0.007	0.020	23.349	0.366	0.366	0.000	0.000	0.000	0.000
48	A	48	SER	0	0.009	0.004	26.098	0.220	0.220	0.000	0.000	0.000	0.000
49	A	49	LYS	1	1.020	1.014	22.900	11.387	11.387	0.000	0.000	0.000	0.000
50	A	50	ILE	0	-0.015	-0.003	24.986	0.255	0.255	0.000	0.000	0.000	0.000
51	A	51	VAL	0	-0.038	-0.017	28.765	0.332	0.332	0.000	0.000	0.000	0.000
52	A	52	GLU	-1	-0.890	-0.949	30.261	-8.921	-8.921	0.000	0.000	0.000	0.000
53	A	53	HIS	1	0.816	0.914	30.919	8.972	8.972	0.000	0.000	0.000	0.000
54	A	54	PHE	0	-0.043	-0.030	29.365	0.157	0.157	0.000	0.000	0.000	0.000
55	A	55	GLY	0	0.028	0.012	34.189	0.233	0.233	0.000	0.000	0.000	0.000
56	A	56	ALA	0	-0.030	-0.031	34.454	0.139	0.139	0.000	0.000	0.000	0.000
57	A	57	GLN	0	-0.006	0.011	35.451	0.077	0.077	0.000	0.000	0.000	0.000
58	A	58	ILE	0	0.000	-0.006	35.948	-0.184	-0.184	0.000	0.000	0.000	0.000
59	A	59	LEU	0	0.018	0.018	32.573	-0.177	-0.177	0.000	0.000	0.000	0.000
60	A	60	THR	0	-0.044	-0.015	33.890	0.261	0.261	0.000	0.000	0.000	0.000
61	A	61	GLU	-1	-0.786	-0.886	35.714	-7.725	-7.725	0.000	0.000	0.000	0.000
62	A	62	GLN	0	-0.037	-0.018	35.264	-0.230	-0.230	0.000	0.000	0.000	0.000
63	A	63	GLY	0	-0.055	-0.020	32.079	-0.243	-0.243	0.000	0.000	0.000	0.000
64	A	64	GLU	-1	-0.762	-0.881	26.372	-10.835	-10.835	0.000	0.000	0.000	0.000
65	A	65	LEU	0	0.024	0.023	26.639	0.307	0.307	0.000	0.000	0.000	0.000
66	A	66	ASN	0	0.046	0.026	29.934	-0.231	-0.231	0.000	0.000	0.000	0.000
67	A	67	ARG	1	0.780	0.877	23.490	11.153	11.153	0.000	0.000	0.000	0.000
68	A	68	ALA	0	-0.053	-0.019	29.922	-0.181	-0.181	0.000	0.000	0.000	0.000
69	A	69	ALA	0	0.087	0.037	33.051	0.028	0.028	0.000	0.000	0.000	0.000
70	A	70	LEU	0	0.006	0.010	27.753	0.063	0.063	0.000	0.000	0.000	0.000
71	A	71	ARG	1	0.903	0.948	29.279	9.473	9.473	0.000	0.000	0.000	0.000
72	A	72	GLU	-1	-0.918	-0.956	32.080	-7.612	-7.612	0.000	0.000	0.000	0.000
73	A	73	ARG	1	0.826	0.915	34.089	8.070	8.070	0.000	0.000	0.000	0.000
74	A	74	VAL	0	-0.009	-0.009	29.602	0.063	0.063	0.000	0.000	0.000	0.000
75	A	75	PHE	0	-0.034	-0.013	32.952	-0.013	-0.013	0.000	0.000	0.000	0.000
76	A	76	ASN	0	-0.062	-0.041	35.345	0.196	0.196	0.000	0.000	0.000	0.000
77	A	77	HIS	0	0.092	0.047	36.300	0.134	0.134	0.000	0.000	0.000	0.000
78	A	78	ASP	-1	-0.857	-0.941	32.800	-8.919	-8.919	0.000	0.000	0.000	0.000
79	A	79	GLU	-1	-0.949	-0.956	31.913	-8.106	-8.106	0.000	0.000	0.000	0.000
80	A	80	ASP	-1	-0.756	-0.891	31.899	-8.589	-8.589	0.000	0.000	0.000	0.000
81	A	81	LYS	1	0.798	0.909	29.591	8.411	8.411	0.000	0.000	0.000	0.000
82	A	82	LEU	0	0.009	0.011	27.450	-0.435	-0.435	0.000	0.000	0.000	0.000
83	A	83	TRP	0	-0.037	-0.011	26.887	-0.385	-0.385	0.000	0.000	0.000	0.000
84	A	84	LEU	0	0.036	0.008	25.597	-0.286	-0.286	0.000	0.000	0.000	0.000
85	A	85	ASN	0	-0.002	-0.006	23.536	-0.553	-0.553	0.000	0.000	0.000	0.000
86	A	86	ASN	0	-0.021	-0.016	22.095	-0.776	-0.776	0.000	0.000	0.000	0.000
87	A	87	LEU	0	-0.030	0.000	21.968	-0.357	-0.357	0.000	0.000	0.000	0.000
88	A	88	LEU	0	-0.016	-0.011	20.246	-0.505	-0.505	0.000	0.000	0.000	0.000
89	A	89	HIS	0	0.031	0.021	18.451	-0.880	-0.880	0.000	0.000	0.000	0.000
90	A	90	PRO	0	-0.007	-0.007	15.794	-0.986	-0.986	0.000	0.000	0.000	0.000
91	A	91	ALA	0	0.030	0.018	14.489	-0.970	-0.970	0.000	0.000	0.000	0.000
92	A	92	ILE	0	0.001	-0.005	14.225	-0.836	-0.836	0.000	0.000	0.000	0.000
93	A	93	ARG	1	0.985	0.998	10.720	18.779	18.779	0.000	0.000	0.000	0.000
94	A	94	GLU	-1	-0.818	-0.911	9.605	-23.655	-23.655	0.000	0.000	0.000	0.000
95	A	95	ARG	1	0.895	0.942	9.238	15.698	15.698	0.000	0.000	0.000	0.000
96	A	96	MET	0	-0.034	-0.005	10.189	-0.761	-0.761	0.000	0.000	0.000	0.000
97	A	97	LYS	1	0.842	0.916	5.968	23.532	23.532	0.000	0.000	0.000	0.000
99	A	99	LYS	1	0.914	0.941	6.275	17.123	17.123	0.000	0.000	0.000	0.000
103	A	103	GLN	0	-0.082	-0.033	5.867	2.751	2.751	0.000	0.000	0.000	0.000
105	A	105	ALA	0	0.016	0.026	6.719	0.717	0.717	0.000	0.000	0.000	0.000
106	A	106	PRO	0	0.043	0.029	6.724	-5.863	-5.863	0.000	0.000	0.000	0.000
107	A	107	TYR	0	0.015	-0.023	6.985	-4.809	-4.809	0.000	0.000	0.000	0.000
108	A	108	THR	0	-0.010	-0.015	6.781	2.806	2.806	0.000	0.000	0.000	0.000
109	A	109	LEU	0	-0.007	0.018	8.624	-0.033	-0.033	0.000	0.000	0.000	0.000
110	A	110	PHE	0	0.007	-0.019	9.466	0.198	0.198	0.000	0.000	0.000	0.000
111	A	111	VAL	0	0.030	0.026	11.519	0.843	0.843	0.000	0.000	0.000	0.000
112	A	112	VAL	0	0.009	-0.005	14.082	0.335	0.335	0.000	0.000	0.000	0.000
113	A	113	PRO	0	-0.011	-0.014	16.939	0.270	0.270	0.000	0.000	0.000	0.000
114	A	114	LEU	0	-0.010	0.008	19.916	0.445	0.445	0.000	0.000	0.000	0.000
115	A	115	LEU	0	0.033	0.021	13.597	-0.109	-0.109	0.000	0.000	0.000	0.000
116	A	116	ILE	0	0.015	0.012	17.229	-0.465	-0.465	0.000	0.000	0.000	0.000
117	A	117	GLU	-1	-0.824	-0.917	19.636	-12.730	-12.730	0.000	0.000	0.000	0.000
118	A	118	ASN	0	-0.031	-0.027	18.862	0.645	0.645	0.000	0.000	0.000	0.000
119	A	119	LYS	1	0.907	0.954	17.633	12.727	12.727	0.000	0.000	0.000	0.000
120	A	120	LEU	0	0.003	-0.001	13.134	-0.666	-0.666	0.000	0.000	0.000	0.000
121	A	121	THR	0	0.009	0.008	12.453	-1.467	-1.467	0.000	0.000	0.000	0.000
122	A	122	ALA	0	-0.020	-0.007	11.367	-0.925	-0.925	0.000	0.000	0.000	0.000
123	A	123	LEU	0	-0.071	-0.035	7.976	-1.416	-1.416	0.000	0.000	0.000	0.000
124	A	124	CYS	0	-0.063	-0.023	7.367	-1.718	-1.718	0.000	0.000	0.000	0.000
125	A	125	ASP	-1	-0.822	-0.895	5.306	-43.287	-43.287	0.000	0.000	0.000	0.000
126	A	126	ARG	1	0.791	0.885	8.447	20.777	20.777	0.000	0.000	0.000	0.000
127	A	127	ILE	0	-0.022	-0.020	11.718	-0.462	-0.462	0.000	0.000	0.000	0.000
128	A	128	LEU	0	0.011	0.020	14.568	0.932	0.932	0.000	0.000	0.000	0.000
129	A	129	VAL	0	-0.026	-0.028	16.652	0.121	0.121	0.000	0.000	0.000	0.000
130	A	130	VAL	0	-0.019	-0.003	20.092	0.254	0.254	0.000	0.000	0.000	0.000
131	A	131	ASP	-1	-0.869	-0.934	22.685	-10.675	-10.675	0.000	0.000	0.000	0.000
132	A	132	VAL	0	-0.018	-0.007	25.811	0.136	0.136	0.000	0.000	0.000	0.000
133	A	133	SER	0	-0.004	-0.009	29.356	0.060	0.060	0.000	0.000	0.000	0.000
134	A	134	PRO	0	0.029	-0.009	32.512	-0.010	-0.010	0.000	0.000	0.000	0.000
135	A	135	GLN	0	-0.010	-0.005	33.725	0.095	0.095	0.000	0.000	0.000	0.000
136	A	136	THR	0	0.015	0.003	31.851	0.232	0.232	0.000	0.000	0.000	0.000
137	A	137	GLN	0	-0.042	-0.015	28.975	-0.035	-0.035	0.000	0.000	0.000	0.000
138	A	138	LEU	0	0.007	0.012	31.983	-0.001	-0.001	0.000	0.000	0.000	0.000
139	A	139	ALA	0	-0.009	0.008	35.370	0.058	0.058	0.000	0.000	0.000	0.000
140	A	140	ARG	0	-0.087	-0.046	30.676	-0.116	-0.116	0.000	0.000	0.000	0.000
141	A	141	SER	0	-0.024	-0.017	32.191	-0.336	-0.336	0.000	0.000	0.000	0.000
142	A	142	ALA	0	-0.030	-0.020	33.817	0.201	0.201	0.000	0.000	0.000	0.000
143	A	143	GLN	0	-0.043	-0.053	36.273	0.020	0.020	0.000	0.000	0.000	0.000
144	A	144	ARG	1	0.827	0.915	36.609	8.072	8.072	0.000	0.000	0.000	0.000
145	A	145	ASP	-1	-0.798	-0.888	42.432	-6.623	-6.623	0.000	0.000	0.000	0.000
146	A	146	ASN	0	-0.039	-0.026	42.867	-0.146	-0.146	0.000	0.000	0.000	0.000
147	A	147	ASN	0	0.008	-0.012	41.544	-0.238	-0.238	0.000	0.000	0.000	0.000
148	A	148	ASN	0	0.024	0.017	38.637	-0.058	-0.058	0.000	0.000	0.000	0.000
149	A	149	PHE	0	0.048	0.011	38.086	-0.242	-0.242	0.000	0.000	0.000	0.000
150	A	150	GLU	-1	-0.840	-0.894	38.640	-7.290	-7.290	0.000	0.000	0.000	0.000
151	A	151	GLN	0	-0.062	-0.026	35.405	-0.348	-0.348	0.000	0.000	0.000	0.000
152	A	152	ILE	0	0.023	0.011	32.808	-0.248	-0.248	0.000	0.000	0.000	0.000
153	A	153	GLN	0	0.043	0.010	33.644	-0.186	-0.186	0.000	0.000	0.000	0.000
154	A	154	ARG	1	0.853	0.910	35.082	7.548	7.548	0.000	0.000	0.000	0.000
155	A	155	ILE	0	0.008	0.014	29.402	-0.164	-0.164	0.000	0.000	0.000	0.000
156	A	156	MET	0	-0.048	-0.006	30.381	-0.270	-0.270	0.000	0.000	0.000	0.000
157	A	157	ASN	0	-0.015	-0.004	30.972	-0.209	-0.209	0.000	0.000	0.000	0.000
158	A	158	SER	0	-0.084	-0.038	29.792	-0.031	-0.031	0.000	0.000	0.000	0.000
159	A	159	GLN	0	0.005	0.010	25.900	-0.275	-0.275	0.000	0.000	0.000	0.000
160	A	160	VAL	0	-0.023	-0.007	23.559	0.335	0.335	0.000	0.000	0.000	0.000
161	A	161	SER	0	0.044	0.013	26.626	0.001	0.001	0.000	0.000	0.000	0.000
162	A	162	GLN	0	0.019	-0.019	27.172	-0.056	-0.056	0.000	0.000	0.000	0.000
163	A	163	GLN	0	0.006	0.001	27.113	-0.353	-0.353	0.000	0.000	0.000	0.000
164	A	164	GLU	-1	-0.845	-0.913	25.680	-11.037	-11.037	0.000	0.000	0.000	0.000
165	A	165	ARG	1	0.889	0.943	22.377	11.281	11.281	0.000	0.000	0.000	0.000
166	A	166	LEU	0	0.011	0.001	22.170	-0.567	-0.567	0.000	0.000	0.000	0.000
167	A	167	LYS	1	0.825	0.900	23.202	10.227	10.227	0.000	0.000	0.000	0.000
168	A	168	TRP	0	0.002	-0.008	16.500	-0.513	-0.513	0.000	0.000	0.000	0.000
169	A	169	ALA	0	-0.047	-0.010	18.321	-0.840	-0.840	0.000	0.000	0.000	0.000
170	A	170	ASP	-1	-0.838	-0.901	14.789	-18.733	-18.733	0.000	0.000	0.000	0.000
171	A	171	ASP	-1	-0.776	-0.841	15.841	-17.761	-17.761	0.000	0.000	0.000	0.000
172	A	172	VAL	0	-0.003	-0.015	18.852	0.047	0.047	0.000	0.000	0.000	0.000
173	A	173	ILE	0	-0.013	0.001	21.098	0.166	0.166	0.000	0.000	0.000	0.000
174	A	174	ASN	0	-0.067	-0.041	23.414	0.207	0.207	0.000	0.000	0.000	0.000
175	A	175	ASN	0	0.016	-0.011	26.434	-0.171	-0.171	0.000	0.000	0.000	0.000
176	A	176	ASP	-1	-0.719	-0.819	28.382	-9.389	-9.389	0.000	0.000	0.000	0.000
177	A	177	ALA	0	-0.053	-0.008	31.867	0.319	0.319	0.000	0.000	0.000	0.000
178	A	178	GLU	-1	-0.835	-0.929	32.285	-9.023	-9.023	0.000	0.000	0.000	0.000
179	A	179	LEU	0	0.032	0.002	29.006	-0.011	-0.011	0.000	0.000	0.000	0.000
180	A	180	ALA	0	-0.028	-0.011	32.746	-0.066	-0.066	0.000	0.000	0.000	0.000
181	A	181	GLN	0	-0.014	-0.012	35.591	0.030	0.030	0.000	0.000	0.000	0.000
182	A	182	ASN	0	0.018	0.005	29.714	-0.005	-0.005	0.000	0.000	0.000	0.000
183	A	183	LEU	0	0.010	0.020	27.810	-0.321	-0.321	0.000	0.000	0.000	0.000
184	A	184	PRO	0	0.031	0.009	28.645	-0.387	-0.387	0.000	0.000	0.000	0.000
185	A	185	HIS	0	0.017	0.013	28.864	-0.498	-0.498	0.000	0.000	0.000	0.000
186	A	186	LEU	0	-0.031	-0.007	25.663	-0.420	-0.420	0.000	0.000	0.000	0.000
187	A	187	GLN	0	0.019	-0.001	24.325	-0.308	-0.308	0.000	0.000	0.000	0.000
188	A	188	GLN	0	-0.035	-0.016	24.104	-0.414	-0.414	0.000	0.000	0.000	0.000
189	A	189	LYS	1	0.880	0.934	22.262	12.299	12.299	0.000	0.000	0.000	0.000
190	A	190	VAL	0	0.031	0.003	19.102	-0.626	-0.626	0.000	0.000	0.000	0.000
191	A	191	LEU	0	0.004	0.005	19.376	-0.936	-0.936	0.000	0.000	0.000	0.000
192	A	192	GLU	-1	-0.851	-0.910	20.252	-13.001	-13.001	0.000	0.000	0.000	0.000
193	A	193	LEU	0	-0.028	-0.016	17.037	-0.580	-0.580	0.000	0.000	0.000	0.000
194	A	194	HIS	0	0.053	0.056	15.653	-1.850	-1.850	0.000	0.000	0.000	0.000
195	A	195	GLN	0	-0.034	-0.021	15.614	-0.962	-0.962	0.000	0.000	0.000	0.000
196	A	196	PHE	0	-0.030	-0.006	16.010	-0.932	-0.932	0.000	0.000	0.000	0.000
197	A	197	TYR	0	-0.026	-0.063	11.617	-1.012	-1.012	0.000	0.000	0.000	0.000
198	A	198	LEU	0	-0.018	-0.005	11.400	-2.651	-2.651	0.000	0.000	0.000	0.000
199	A	199	GLN	0	-0.020	-0.007	12.246	-0.631	-0.631	0.000	0.000	0.000	0.000
200	A	200	GLN	0	-0.050	-0.032	10.914	-0.201	-0.201	0.000	0.000	0.000	0.000
201	A	201	ALA	0	-0.036	-0.018	7.988	-2.459	-2.459	0.000	0.000	0.000	0.000
202	A	202	GLU	-1	-0.951	-0.966	8.046	-28.655	-28.655	0.000	0.000	0.000	0.000
203	A	203	ASN	0	-0.037	-0.026	10.395	0.353	0.353	0.000	0.000	0.000	0.000
204	A	204	LYS	1	0.777	0.889	5.294	42.208	42.208	0.000	0.000	0.000	0.000
205	A	205	ASN	-1	-0.962	-0.953	6.390	-34.640	-34.640	0.000	0.000	0.000	0.000

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