FMO DATABASE

FMODB ID: VN141

Calculation Name: 1AD2-A-Xray547

Preferred Name:

Target Type:

Ligand Name: (4r)-2-methylpentane-2,4-diol | mercury (ii) ion

Ligand 3-letter code: MRD | HG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 1AD2

Chain ID: A

ChEMBL ID:

UniProt ID: P27150

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	224
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2472138.700429
FMO2-HF: Nuclear repulsion	2388064.65186
FMO2-HF: Total energy	-84074.048569
FMO2-MP2: Total energy	-84322.83576

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:LYS)

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

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.
59.671	62.47	21.514	-9.82	-14.494	-0.02

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 1 / q_Mulliken : 0.873 / q_NPA : 0.930

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	TYR	0	0.145	0.057	2.227	-15.570	-13.460	15.859	-7.638	-10.331	-0.025
4	A	8	ARG	1	0.897	0.963	2.155	26.227	26.500	5.631	-2.113	-3.792	0.006
5	A	9	ALA	0	0.051	0.022	3.271	1.928	2.344	0.024	-0.069	-0.371	-0.001
6	A	10	LEU	0	-0.047	-0.015	5.206	1.650	1.650	0.000	0.000	0.000	0.000
7	A	11	LEU	0	0.007	-0.014	6.572	1.396	1.396	0.000	0.000	0.000	0.000
8	A	12	GLU	-1	-0.859	-0.926	7.469	-23.828	-23.828	0.000	0.000	0.000	0.000
9	A	13	LYS	1	0.865	0.938	9.716	20.021	20.021	0.000	0.000	0.000	0.000
10	A	14	VAL	0	-0.038	-0.016	11.870	1.055	1.055	0.000	0.000	0.000	0.000
11	A	15	ASP	-1	-0.786	-0.888	13.957	-14.669	-14.669	0.000	0.000	0.000	0.000
12	A	16	PRO	0	-0.055	-0.038	14.839	0.441	0.441	0.000	0.000	0.000	0.000
13	A	17	ASN	0	-0.064	-0.038	17.407	0.654	0.654	0.000	0.000	0.000	0.000
14	A	18	LYS	1	0.834	0.934	20.155	12.605	12.605	0.000	0.000	0.000	0.000
15	A	19	ILE	0	-0.060	-0.028	21.621	-0.270	-0.270	0.000	0.000	0.000	0.000
16	A	20	TYR	0	0.018	0.002	17.159	0.205	0.205	0.000	0.000	0.000	0.000
17	A	21	THR	0	0.017	-0.019	23.384	0.265	0.265	0.000	0.000	0.000	0.000
18	A	22	ILE	0	-0.019	-0.007	24.486	-0.503	-0.503	0.000	0.000	0.000	0.000
19	A	23	ASP	-1	-0.783	-0.884	24.927	-10.285	-10.285	0.000	0.000	0.000	0.000
20	A	24	GLU	-1	-0.813	-0.856	22.033	-11.769	-11.769	0.000	0.000	0.000	0.000
21	A	25	ALA	0	0.010	0.001	20.196	-0.501	-0.501	0.000	0.000	0.000	0.000
22	A	26	ALA	0	-0.014	0.001	20.118	-0.606	-0.606	0.000	0.000	0.000	0.000
23	A	27	HIS	1	0.839	0.900	21.192	11.145	11.145	0.000	0.000	0.000	0.000
24	A	28	LEU	0	0.045	0.028	14.679	-0.331	-0.331	0.000	0.000	0.000	0.000
25	A	29	VAL	0	-0.010	-0.012	15.778	-0.931	-0.931	0.000	0.000	0.000	0.000
26	A	30	LYS	1	0.859	0.926	15.796	12.181	12.181	0.000	0.000	0.000	0.000
27	A	31	GLU	-1	-0.877	-0.924	13.107	-16.397	-16.397	0.000	0.000	0.000	0.000
28	A	32	LEU	0	-0.058	-0.026	11.105	-1.543	-1.543	0.000	0.000	0.000	0.000
29	A	33	ALA	0	0.023	0.026	11.286	-1.593	-1.593	0.000	0.000	0.000	0.000
30	A	34	THR	0	-0.003	0.017	9.732	0.862	0.862	0.000	0.000	0.000	0.000
31	A	35	ALA	0	-0.052	-0.038	10.197	-2.947	-2.947	0.000	0.000	0.000	0.000
32	A	36	LYS	1	0.930	0.959	12.375	20.599	20.599	0.000	0.000	0.000	0.000
33	A	37	PHE	0	-0.001	-0.006	15.233	0.073	0.073	0.000	0.000	0.000	0.000
34	A	38	ASP	-1	-0.761	-0.871	17.903	-14.148	-14.148	0.000	0.000	0.000	0.000
35	A	39	GLU	-1	-0.805	-0.893	14.149	-20.754	-20.754	0.000	0.000	0.000	0.000
36	A	40	THR	0	-0.001	-0.010	18.326	0.890	0.890	0.000	0.000	0.000	0.000
37	A	41	VAL	0	0.027	0.024	19.075	-0.784	-0.784	0.000	0.000	0.000	0.000
38	A	42	GLU	-1	-0.823	-0.889	20.512	-13.488	-13.488	0.000	0.000	0.000	0.000
39	A	43	VAL	0	0.008	0.010	21.853	-0.318	-0.318	0.000	0.000	0.000	0.000
40	A	44	HIS	0	-0.038	-0.044	20.282	0.427	0.427	0.000	0.000	0.000	0.000
41	A	45	ALA	0	0.002	-0.003	23.692	0.070	0.070	0.000	0.000	0.000	0.000
42	A	46	LYS	1	0.913	0.963	22.646	12.745	12.745	0.000	0.000	0.000	0.000
43	A	47	LEU	0	0.031	0.011	27.238	0.173	0.173	0.000	0.000	0.000	0.000
44	A	48	GLY	0	-0.061	-0.030	31.013	-0.085	-0.085	0.000	0.000	0.000	0.000
45	A	49	ILE	0	-0.048	-0.022	32.860	0.243	0.243	0.000	0.000	0.000	0.000
46	A	50	ASP	-1	-0.812	-0.904	34.082	-8.688	-8.688	0.000	0.000	0.000	0.000
47	A	51	PRO	0	-0.023	-0.017	31.451	0.136	0.136	0.000	0.000	0.000	0.000
48	A	52	ARG	1	0.916	0.955	32.988	9.040	9.040	0.000	0.000	0.000	0.000
49	A	53	ARG	1	0.821	0.895	36.873	7.546	7.546	0.000	0.000	0.000	0.000
50	A	54	SER	0	0.015	0.003	39.099	-0.093	-0.093	0.000	0.000	0.000	0.000
51	A	55	ASP	-1	-0.766	-0.841	40.977	-7.263	-7.263	0.000	0.000	0.000	0.000
52	A	56	GLN	0	-0.006	-0.016	38.298	-0.151	-0.151	0.000	0.000	0.000	0.000
53	A	57	ASN	0	-0.062	-0.036	35.244	-0.452	-0.452	0.000	0.000	0.000	0.000
54	A	58	VAL	0	-0.001	0.004	33.928	0.163	0.163	0.000	0.000	0.000	0.000
55	A	59	ARG	1	0.852	0.904	34.839	8.229	8.229	0.000	0.000	0.000	0.000
56	A	60	GLY	0	0.035	0.025	36.239	0.247	0.247	0.000	0.000	0.000	0.000
57	A	61	THR	0	0.016	0.017	35.692	-0.230	-0.230	0.000	0.000	0.000	0.000
58	A	62	VAL	0	-0.022	-0.010	32.340	0.125	0.125	0.000	0.000	0.000	0.000
59	A	63	SER	0	0.018	0.009	35.562	-0.012	-0.012	0.000	0.000	0.000	0.000
60	A	64	LEU	0	-0.049	-0.017	30.030	0.030	0.030	0.000	0.000	0.000	0.000
61	A	65	PRO	0	-0.002	0.009	33.238	0.097	0.097	0.000	0.000	0.000	0.000
62	A	66	HIS	0	-0.059	-0.051	30.794	0.098	0.098	0.000	0.000	0.000	0.000
63	A	67	GLY	0	0.008	0.005	30.974	-0.297	-0.297	0.000	0.000	0.000	0.000
64	A	68	LEU	0	0.019	0.018	31.584	-0.041	-0.041	0.000	0.000	0.000	0.000
65	A	69	GLY	0	0.068	0.030	34.447	0.180	0.180	0.000	0.000	0.000	0.000
66	A	70	LYS	1	0.905	0.938	37.789	7.292	7.292	0.000	0.000	0.000	0.000
67	A	71	GLN	0	-0.027	-0.016	34.671	-0.029	-0.029	0.000	0.000	0.000	0.000
68	A	72	VAL	0	-0.012	0.016	32.644	-0.176	-0.176	0.000	0.000	0.000	0.000
69	A	73	ARG	1	0.851	0.906	31.467	9.868	9.868	0.000	0.000	0.000	0.000
70	A	74	VAL	0	-0.016	-0.022	33.607	-0.357	-0.357	0.000	0.000	0.000	0.000
71	A	75	LEU	0	-0.004	0.008	31.535	0.226	0.226	0.000	0.000	0.000	0.000
72	A	76	ALA	0	-0.003	-0.009	34.132	-0.211	-0.211	0.000	0.000	0.000	0.000
73	A	77	ILE	0	-0.038	-0.021	31.906	0.088	0.088	0.000	0.000	0.000	0.000
74	A	78	ALA	0	0.016	0.000	36.094	-0.065	-0.065	0.000	0.000	0.000	0.000
75	A	79	LYS	1	0.864	0.913	38.613	8.175	8.175	0.000	0.000	0.000	0.000
76	A	80	GLY	0	0.023	0.012	41.858	0.066	0.066	0.000	0.000	0.000	0.000
77	A	81	GLU	-1	-0.865	-0.940	45.676	-6.841	-6.841	0.000	0.000	0.000	0.000
78	A	82	LYS	1	0.862	0.923	42.228	7.082	7.082	0.000	0.000	0.000	0.000
79	A	83	ILE	0	-0.017	0.002	41.878	-0.130	-0.130	0.000	0.000	0.000	0.000
80	A	84	LYS	1	0.849	0.905	43.729	6.595	6.595	0.000	0.000	0.000	0.000
81	A	85	GLU	-1	-0.811	-0.894	43.755	-7.179	-7.179	0.000	0.000	0.000	0.000
82	A	86	ALA	0	-0.005	-0.021	40.813	-0.045	-0.045	0.000	0.000	0.000	0.000
83	A	87	GLU	-1	-0.828	-0.911	42.708	-6.864	-6.864	0.000	0.000	0.000	0.000
84	A	88	GLU	-1	-0.923	-0.954	45.097	-6.347	-6.347	0.000	0.000	0.000	0.000
85	A	89	ALA	0	-0.099	-0.042	43.002	0.048	0.048	0.000	0.000	0.000	0.000
86	A	90	GLY	0	-0.020	0.003	43.607	-0.074	-0.074	0.000	0.000	0.000	0.000
87	A	91	ALA	0	-0.046	-0.032	38.776	-0.156	-0.156	0.000	0.000	0.000	0.000
88	A	92	ASP	-1	-0.822	-0.880	37.771	-8.159	-8.159	0.000	0.000	0.000	0.000
89	A	93	TYR	0	-0.048	-0.039	34.873	0.125	0.125	0.000	0.000	0.000	0.000
90	A	94	VAL	0	0.032	0.020	38.123	-0.150	-0.150	0.000	0.000	0.000	0.000
91	A	95	GLY	0	-0.016	-0.006	38.679	0.080	0.080	0.000	0.000	0.000	0.000
92	A	96	GLY	0	0.080	0.055	38.589	-0.056	-0.056	0.000	0.000	0.000	0.000
93	A	97	GLU	-1	-0.879	-0.966	35.497	-8.838	-8.838	0.000	0.000	0.000	0.000
94	A	98	GLU	-1	-0.876	-0.946	35.204	-8.166	-8.166	0.000	0.000	0.000	0.000
95	A	99	ILE	0	-0.038	-0.016	34.275	-0.146	-0.146	0.000	0.000	0.000	0.000
96	A	100	ILE	0	-0.012	-0.015	29.937	-0.275	-0.275	0.000	0.000	0.000	0.000
97	A	101	GLN	0	0.021	0.010	31.029	-0.485	-0.485	0.000	0.000	0.000	0.000
98	A	102	LYS	1	1.026	1.018	32.118	8.502	8.502	0.000	0.000	0.000	0.000
99	A	103	ILE	0	-0.023	0.008	27.372	-0.157	-0.157	0.000	0.000	0.000	0.000
100	A	104	LEU	0	-0.094	-0.047	27.008	-0.448	-0.448	0.000	0.000	0.000	0.000
101	A	105	ASP	-1	-0.945	-0.961	28.235	-9.925	-9.925	0.000	0.000	0.000	0.000
102	A	106	GLY	0	-0.021	-0.009	27.813	0.075	0.075	0.000	0.000	0.000	0.000
103	A	107	TRP	0	-0.081	-0.044	28.861	-0.065	-0.065	0.000	0.000	0.000	0.000
104	A	108	MET	0	0.004	-0.029	24.380	-0.312	-0.312	0.000	0.000	0.000	0.000
105	A	109	ASP	-1	-0.896	-0.923	29.480	-9.788	-9.788	0.000	0.000	0.000	0.000
106	A	110	PHE	0	-0.013	-0.022	28.052	0.291	0.291	0.000	0.000	0.000	0.000
107	A	111	ASP	-1	-0.816	-0.861	29.488	-10.341	-10.341	0.000	0.000	0.000	0.000
108	A	112	ALA	0	-0.034	-0.021	29.172	-0.324	-0.324	0.000	0.000	0.000	0.000
109	A	113	VAL	0	-0.005	0.008	28.783	0.224	0.224	0.000	0.000	0.000	0.000
110	A	114	VAL	0	-0.033	-0.018	30.833	-0.181	-0.181	0.000	0.000	0.000	0.000
111	A	115	ALA	0	0.017	0.003	32.732	0.082	0.082	0.000	0.000	0.000	0.000
112	A	116	THR	0	0.042	0.003	34.598	-0.004	-0.004	0.000	0.000	0.000	0.000
113	A	117	PRO	0	-0.028	-0.028	34.697	-0.223	-0.223	0.000	0.000	0.000	0.000
114	A	118	ASP	-1	-0.840	-0.896	35.076	-8.208	-8.208	0.000	0.000	0.000	0.000
115	A	119	VAL	0	0.059	0.043	33.985	0.032	0.032	0.000	0.000	0.000	0.000
116	A	120	MET	0	-0.039	-0.012	28.420	-0.260	-0.260	0.000	0.000	0.000	0.000
117	A	121	GLY	0	-0.010	0.011	29.989	-0.393	-0.393	0.000	0.000	0.000	0.000
118	A	122	ALA	0	0.033	0.017	29.852	-0.366	-0.366	0.000	0.000	0.000	0.000
119	A	123	VAL	0	0.031	0.007	28.355	-0.361	-0.361	0.000	0.000	0.000	0.000
120	A	124	GLY	0	-0.007	-0.008	26.047	-0.443	-0.443	0.000	0.000	0.000	0.000
121	A	125	SER	0	-0.056	-0.025	24.862	-0.715	-0.715	0.000	0.000	0.000	0.000
122	A	126	LYS	1	0.916	0.956	25.182	9.630	9.630	0.000	0.000	0.000	0.000
123	A	127	LEU	0	0.055	0.030	25.089	-0.257	-0.257	0.000	0.000	0.000	0.000
124	A	128	GLY	0	0.021	0.023	22.720	-0.432	-0.432	0.000	0.000	0.000	0.000
125	A	129	ARG	1	0.925	0.953	15.959	16.847	16.847	0.000	0.000	0.000	0.000
126	A	130	ILE	0	0.004	0.004	18.868	-0.914	-0.914	0.000	0.000	0.000	0.000
127	A	131	LEU	0	0.041	0.008	21.086	-0.383	-0.383	0.000	0.000	0.000	0.000
128	A	132	GLY	0	0.023	0.018	20.151	-0.020	-0.020	0.000	0.000	0.000	0.000
129	A	133	PRO	0	-0.048	-0.021	15.656	-0.174	-0.174	0.000	0.000	0.000	0.000
130	A	134	ARG	1	0.911	0.958	17.451	14.466	14.466	0.000	0.000	0.000	0.000
131	A	135	GLY	0	-0.034	-0.010	20.203	0.376	0.376	0.000	0.000	0.000	0.000
132	A	136	LEU	0	0.000	-0.002	22.039	0.463	0.463	0.000	0.000	0.000	0.000
133	A	137	LEU	0	-0.011	-0.004	22.383	0.311	0.311	0.000	0.000	0.000	0.000
134	A	138	PRO	0	0.002	0.014	25.435	-0.045	-0.045	0.000	0.000	0.000	0.000
135	A	139	ASN	0	0.000	-0.016	25.074	0.036	0.036	0.000	0.000	0.000	0.000
136	A	140	PRO	0	0.054	0.028	28.321	0.166	0.166	0.000	0.000	0.000	0.000
137	A	141	LYS	1	0.864	0.922	25.489	12.027	12.027	0.000	0.000	0.000	0.000
138	A	142	ALA	0	-0.001	0.004	27.295	-0.105	-0.105	0.000	0.000	0.000	0.000
139	A	143	GLY	0	0.008	0.015	29.305	0.159	0.159	0.000	0.000	0.000	0.000
140	A	144	THR	0	0.050	0.027	29.324	0.220	0.220	0.000	0.000	0.000	0.000
141	A	145	VAL	0	-0.021	-0.017	30.886	-0.005	-0.005	0.000	0.000	0.000	0.000
142	A	146	GLY	0	0.016	0.004	33.664	0.020	0.020	0.000	0.000	0.000	0.000
143	A	147	PHE	0	0.030	-0.005	37.358	-0.016	-0.016	0.000	0.000	0.000	0.000
144	A	148	ASN	0	-0.023	-0.002	40.179	0.029	0.029	0.000	0.000	0.000	0.000
145	A	149	ILE	0	0.049	0.023	37.126	-0.088	-0.088	0.000	0.000	0.000	0.000
146	A	150	GLY	0	0.035	0.004	39.998	-0.107	-0.107	0.000	0.000	0.000	0.000
147	A	151	GLU	-1	-0.920	-0.956	41.774	-7.223	-7.223	0.000	0.000	0.000	0.000
148	A	152	ILE	0	-0.029	-0.007	35.347	-0.080	-0.080	0.000	0.000	0.000	0.000
149	A	153	ILE	0	-0.001	0.003	37.771	-0.179	-0.179	0.000	0.000	0.000	0.000
150	A	154	ARG	1	0.938	0.977	39.096	6.906	6.906	0.000	0.000	0.000	0.000
151	A	155	GLU	-1	-0.792	-0.862	37.826	-7.866	-7.866	0.000	0.000	0.000	0.000
152	A	156	ILE	0	0.013	0.004	33.755	-0.081	-0.081	0.000	0.000	0.000	0.000
153	A	157	LYS	1	0.811	0.886	36.970	8.203	8.203	0.000	0.000	0.000	0.000
154	A	158	ALA	0	-0.091	-0.042	39.869	0.171	0.171	0.000	0.000	0.000	0.000
155	A	159	GLY	0	-0.011	-0.006	37.315	0.073	0.073	0.000	0.000	0.000	0.000
156	A	160	ARG	1	0.753	0.850	36.482	7.592	7.592	0.000	0.000	0.000	0.000
157	A	161	ILE	0	0.020	0.013	29.819	-0.137	-0.137	0.000	0.000	0.000	0.000
158	A	162	GLU	-1	-0.809	-0.916	33.595	-8.572	-8.572	0.000	0.000	0.000	0.000
159	A	163	PHE	0	-0.057	-0.022	31.085	-0.426	-0.426	0.000	0.000	0.000	0.000
160	A	164	ARG	1	0.970	0.969	30.893	10.011	10.011	0.000	0.000	0.000	0.000
161	A	165	ASN	0	-0.023	0.000	29.771	-0.178	-0.178	0.000	0.000	0.000	0.000
162	A	166	ASP	-1	-0.882	-0.925	25.729	-11.712	-11.712	0.000	0.000	0.000	0.000
163	A	167	LYS	1	0.993	0.976	27.103	11.350	11.350	0.000	0.000	0.000	0.000
164	A	168	THR	0	-0.066	-0.051	24.468	0.078	0.078	0.000	0.000	0.000	0.000
165	A	169	GLY	0	0.032	0.029	27.768	0.029	0.029	0.000	0.000	0.000	0.000
166	A	170	ALA	0	-0.036	-0.010	24.782	0.048	0.048	0.000	0.000	0.000	0.000
167	A	171	ILE	0	0.005	-0.006	26.736	0.246	0.246	0.000	0.000	0.000	0.000
168	A	172	HIS	1	0.822	0.894	22.556	12.933	12.933	0.000	0.000	0.000	0.000
169	A	173	ALA	0	0.034	0.031	25.604	0.282	0.282	0.000	0.000	0.000	0.000
170	A	174	PRO	0	0.012	0.015	24.385	-0.365	-0.365	0.000	0.000	0.000	0.000
171	A	175	VAL	0	0.007	-0.007	24.547	0.483	0.483	0.000	0.000	0.000	0.000
172	A	176	GLY	0	0.028	0.009	24.931	0.445	0.445	0.000	0.000	0.000	0.000
173	A	177	LYS	1	0.848	0.941	21.886	13.502	13.502	0.000	0.000	0.000	0.000
174	A	178	ALA	0	0.059	0.028	17.864	0.338	0.338	0.000	0.000	0.000	0.000
175	A	179	CYS	0	-0.015	-0.025	19.885	0.187	0.187	0.000	0.000	0.000	0.000
176	A	180	PHE	0	-0.040	-0.013	22.045	0.474	0.474	0.000	0.000	0.000	0.000
177	A	181	PRO	0	0.033	0.013	23.739	-0.339	-0.339	0.000	0.000	0.000	0.000
178	A	182	PRO	0	0.010	0.011	22.986	-0.016	-0.016	0.000	0.000	0.000	0.000
179	A	183	GLU	-1	-0.799	-0.916	24.846	-10.307	-10.307	0.000	0.000	0.000	0.000
180	A	184	LYS	1	0.961	0.984	28.169	9.593	9.593	0.000	0.000	0.000	0.000
181	A	185	LEU	0	-0.025	0.001	22.098	0.037	0.037	0.000	0.000	0.000	0.000
182	A	186	ALA	0	0.016	0.004	26.278	-0.001	-0.001	0.000	0.000	0.000	0.000
183	A	187	ASP	-1	-0.840	-0.900	27.852	-8.916	-8.916	0.000	0.000	0.000	0.000
184	A	188	ASN	0	-0.031	-0.045	28.379	0.485	0.485	0.000	0.000	0.000	0.000
185	A	189	ILE	0	-0.018	-0.010	23.936	0.001	0.001	0.000	0.000	0.000	0.000
186	A	190	ARG	1	0.792	0.844	28.332	9.619	9.619	0.000	0.000	0.000	0.000
187	A	191	ALA	0	0.004	0.008	31.685	0.230	0.230	0.000	0.000	0.000	0.000
188	A	192	PHE	0	0.014	0.000	28.102	0.159	0.159	0.000	0.000	0.000	0.000
189	A	193	ILE	0	-0.010	-0.005	28.130	0.149	0.149	0.000	0.000	0.000	0.000
190	A	194	ARG	1	0.954	0.971	32.318	8.198	8.198	0.000	0.000	0.000	0.000
191	A	195	ALA	0	0.032	0.024	34.897	0.252	0.252	0.000	0.000	0.000	0.000
192	A	196	LEU	0	-0.007	0.011	30.566	0.166	0.166	0.000	0.000	0.000	0.000
193	A	197	GLU	-1	-0.906	-0.969	34.616	-8.540	-8.540	0.000	0.000	0.000	0.000
194	A	198	ALA	0	-0.041	-0.010	36.858	0.191	0.191	0.000	0.000	0.000	0.000
195	A	199	HIS	1	0.848	0.913	37.041	8.248	8.248	0.000	0.000	0.000	0.000
196	A	200	LYS	1	0.910	0.975	38.073	7.672	7.672	0.000	0.000	0.000	0.000
197	A	201	PRO	0	-0.001	0.019	38.133	0.152	0.152	0.000	0.000	0.000	0.000
198	A	202	GLU	-1	-0.858	-0.940	41.156	-7.088	-7.088	0.000	0.000	0.000	0.000
199	A	203	GLY	0	0.000	0.004	43.725	0.067	0.067	0.000	0.000	0.000	0.000
200	A	204	ALA	0	-0.049	-0.018	38.567	-0.079	-0.079	0.000	0.000	0.000	0.000
201	A	205	LYS	1	0.970	0.976	40.478	7.027	7.027	0.000	0.000	0.000	0.000
202	A	206	GLY	0	0.010	0.007	38.721	-0.164	-0.164	0.000	0.000	0.000	0.000
203	A	207	THR	0	-0.035	-0.034	33.493	0.132	0.132	0.000	0.000	0.000	0.000
204	A	208	PHE	0	0.055	0.032	34.561	-0.196	-0.196	0.000	0.000	0.000	0.000
205	A	209	LEU	0	0.055	0.027	30.835	-0.280	-0.280	0.000	0.000	0.000	0.000
206	A	210	ARG	1	0.933	0.975	29.200	9.791	9.791	0.000	0.000	0.000	0.000
207	A	211	SER	0	-0.047	-0.026	24.838	-0.264	-0.264	0.000	0.000	0.000	0.000
208	A	212	VAL	0	0.037	0.019	25.628	-0.028	-0.028	0.000	0.000	0.000	0.000
209	A	213	TYR	0	-0.013	-0.021	20.037	-0.174	-0.174	0.000	0.000	0.000	0.000
210	A	214	VAL	0	0.032	0.024	20.287	0.363	0.363	0.000	0.000	0.000	0.000
211	A	215	THR	0	0.003	0.002	15.971	-0.796	-0.796	0.000	0.000	0.000	0.000
212	A	216	THR	0	0.003	-0.012	14.182	0.769	0.769	0.000	0.000	0.000	0.000
213	A	217	THR	0	0.008	-0.010	14.580	0.048	0.048	0.000	0.000	0.000	0.000
214	A	218	MET	0	-0.077	-0.040	6.984	-0.939	-0.939	0.000	0.000	0.000	0.000
215	A	219	GLY	0	0.041	0.042	10.023	-2.593	-2.593	0.000	0.000	0.000	0.000
216	A	220	PRO	0	-0.043	-0.028	9.929	0.346	0.346	0.000	0.000	0.000	0.000
217	A	221	SER	0	-0.022	-0.006	12.490	0.929	0.929	0.000	0.000	0.000	0.000
218	A	222	VAL	0	0.031	0.022	16.236	-0.002	-0.002	0.000	0.000	0.000	0.000
219	A	223	ARG	1	0.941	0.972	18.285	12.256	12.256	0.000	0.000	0.000	0.000
220	A	224	ILE	0	0.018	0.005	21.642	0.112	0.112	0.000	0.000	0.000	0.000
221	A	225	ASN	0	0.036	0.022	24.582	0.247	0.247	0.000	0.000	0.000	0.000
222	A	226	PRO	0	-0.033	-0.011	28.229	0.047	0.047	0.000	0.000	0.000	0.000
223	A	227	HIS	1	0.802	0.887	30.337	9.115	9.115	0.000	0.000	0.000	0.000
224	A	228	SER	-1	-0.714	-0.821	28.941	-9.531	-9.531	0.000	0.000	0.000	0.000

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