FMO DATABASE

FMODB ID: Q48NY

Calculation Name: 2P10-A-Xray549

Preferred Name:

Target Type:

Ligand Name: acetate ion | glycerol | chloride ion

Ligand 3-letter code: ACT | GOL | CL

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 2P10

Chain ID: A

ChEMBL ID:

UniProt ID: Q981G2

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	277
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-3607026.038818
FMO2-HF: Nuclear repulsion	3500838.554356
FMO2-HF: Total energy	-106187.484462
FMO2-MP2: Total energy	-106490.45574

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:8:LYS)

Summations of interaction energy for fragment #1(A:8: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.
-355.37	-350.54	21.59	-13.528	-12.895	-0.165

Interaction energy analysis for fragmet #1(A:8:LYS)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.692 / q_NPA : 1.830

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	10	PRO	0	-0.006	-0.011	2.464	-18.455	-14.683	2.484	-2.514	-3.743	-0.026
4	A	11	THR	0	-0.005	-0.026	2.291	9.763	11.105	1.479	-0.904	-1.918	-0.011
5	A	12	ARG	1	0.867	0.919	4.602	50.187	50.219	-0.001	-0.012	-0.019	0.000
7	A	14	GLU	-1	-0.743	-0.840	1.769	-186.545	-186.861	17.628	-10.098	-7.215	-0.128
6	A	13	SER	0	0.026	0.005	5.826	4.578	4.578	0.000	0.000	0.000	0.000
8	A	15	LEU	0	-0.074	-0.028	6.276	4.416	4.416	0.000	0.000	0.000	0.000
9	A	16	VAL	0	0.066	0.038	9.338	4.138	4.138	0.000	0.000	0.000	0.000
10	A	17	ASP	-1	-0.900	-0.948	8.481	-50.506	-50.506	0.000	0.000	0.000	0.000
11	A	18	ARG	1	0.822	0.913	8.348	59.772	59.772	0.000	0.000	0.000	0.000
12	A	19	PHE	0	0.042	0.011	11.635	2.283	2.283	0.000	0.000	0.000	0.000
13	A	20	GLN	0	0.076	0.031	14.234	1.571	1.571	0.000	0.000	0.000	0.000
14	A	21	LYS	1	0.863	0.929	13.054	40.540	40.540	0.000	0.000	0.000	0.000
15	A	22	LYS	1	0.801	0.901	15.415	36.114	36.114	0.000	0.000	0.000	0.000
16	A	23	ILE	0	0.063	0.034	17.892	1.451	1.451	0.000	0.000	0.000	0.000
17	A	24	ARG	1	0.892	0.941	14.424	35.500	35.500	0.000	0.000	0.000	0.000
18	A	25	ALA	0	-0.055	-0.017	19.931	0.956	0.956	0.000	0.000	0.000	0.000
19	A	26	GLY	0	0.003	0.010	21.644	0.939	0.939	0.000	0.000	0.000	0.000
20	A	27	GLU	-1	-0.909	-0.946	19.574	-30.900	-30.900	0.000	0.000	0.000	0.000
21	A	28	PRO	0	-0.029	-0.003	21.666	-0.586	-0.586	0.000	0.000	0.000	0.000
22	A	29	ILE	0	-0.020	-0.014	17.545	-0.900	-0.900	0.000	0.000	0.000	0.000
23	A	30	ILE	0	0.001	-0.009	20.544	1.426	1.426	0.000	0.000	0.000	0.000
24	A	31	GLY	0	0.006	-0.001	19.853	-1.723	-1.723	0.000	0.000	0.000	0.000
25	A	32	GLY	0	0.031	0.000	20.354	1.625	1.625	0.000	0.000	0.000	0.000
26	A	33	GLY	0	0.015	0.008	21.431	-0.892	-0.892	0.000	0.000	0.000	0.000
27	A	34	ALA	0	-0.045	-0.014	21.556	0.980	0.980	0.000	0.000	0.000	0.000
28	A	35	GLY	0	-0.017	-0.047	23.622	-0.301	-0.301	0.000	0.000	0.000	0.000
29	A	36	THR	0	-0.033	-0.017	25.163	0.515	0.515	0.000	0.000	0.000	0.000
30	A	37	GLY	0	0.094	0.034	21.281	-0.836	-0.836	0.000	0.000	0.000	0.000
31	A	38	LEU	0	-0.048	-0.020	21.683	-0.836	-0.836	0.000	0.000	0.000	0.000
32	A	39	SER	0	-0.008	-0.014	24.068	-0.050	-0.050	0.000	0.000	0.000	0.000
33	A	40	ALA	0	0.103	0.047	19.114	-0.281	-0.281	0.000	0.000	0.000	0.000
34	A	41	LYS	1	0.922	0.967	19.347	26.817	26.817	0.000	0.000	0.000	0.000
35	A	42	SER	0	-0.053	-0.046	20.404	0.006	0.006	0.000	0.000	0.000	0.000
36	A	43	GLU	-1	-0.827	-0.933	21.108	-27.295	-27.295	0.000	0.000	0.000	0.000
37	A	44	GLU	-1	-0.735	-0.848	14.541	-42.029	-42.029	0.000	0.000	0.000	0.000
38	A	45	ALA	0	-0.095	-0.051	18.812	-0.555	-0.555	0.000	0.000	0.000	0.000
39	A	46	GLY	0	-0.009	0.003	21.138	0.937	0.937	0.000	0.000	0.000	0.000
40	A	47	ASP	-1	-0.987	-0.983	18.784	-31.340	-31.340	0.000	0.000	0.000	0.000
41	A	48	ILE	0	-0.039	0.006	18.288	-0.351	-0.351	0.000	0.000	0.000	0.000
42	A	49	ASP	-1	-0.808	-0.898	16.216	-35.892	-35.892	0.000	0.000	0.000	0.000
43	A	50	LEU	0	-0.047	-0.043	14.686	-3.462	-3.462	0.000	0.000	0.000	0.000
44	A	51	ILE	0	0.001	0.015	16.233	2.014	2.014	0.000	0.000	0.000	0.000
45	A	52	VAL	0	0.001	0.010	17.342	-1.797	-1.797	0.000	0.000	0.000	0.000
46	A	53	ILE	0	-0.013	0.002	19.071	1.289	1.289	0.000	0.000	0.000	0.000
47	A	54	TYR	0	0.066	0.022	21.753	0.298	0.298	0.000	0.000	0.000	0.000
48	A	55	ASN	0	0.079	0.032	24.834	0.153	0.153	0.000	0.000	0.000	0.000
49	A	56	SER	0	0.001	-0.027	28.408	0.451	0.451	0.000	0.000	0.000	0.000
50	A	57	GLY	0	0.002	0.013	26.936	0.392	0.392	0.000	0.000	0.000	0.000
51	A	58	ARG	1	0.909	0.946	26.021	23.369	23.369	0.000	0.000	0.000	0.000
52	A	59	TYR	0	-0.041	-0.032	29.263	0.564	0.564	0.000	0.000	0.000	0.000
53	A	60	ARG	1	0.811	0.909	27.844	22.058	22.058	0.000	0.000	0.000	0.000
54	A	61	MET	0	-0.004	0.014	28.744	0.664	0.664	0.000	0.000	0.000	0.000
55	A	62	ALA	0	-0.045	-0.005	32.033	0.400	0.400	0.000	0.000	0.000	0.000
56	A	63	GLY	0	0.022	0.014	34.624	0.629	0.629	0.000	0.000	0.000	0.000
57	A	64	ARG	1	0.846	0.920	35.877	17.007	17.007	0.000	0.000	0.000	0.000
58	A	65	GLY	0	0.043	0.009	36.133	-0.275	-0.275	0.000	0.000	0.000	0.000
59	A	66	SER	0	0.034	-0.009	32.984	-0.085	-0.085	0.000	0.000	0.000	0.000
60	A	67	LEU	0	0.068	0.043	33.394	-0.539	-0.539	0.000	0.000	0.000	0.000
61	A	68	ALA	0	-0.003	0.008	35.286	0.074	0.074	0.000	0.000	0.000	0.000
62	A	69	GLY	0	-0.005	-0.012	31.762	0.066	0.066	0.000	0.000	0.000	0.000
63	A	70	LEU	0	0.009	0.007	31.926	-0.449	-0.449	0.000	0.000	0.000	0.000
64	A	71	LEU	0	-0.003	0.014	34.090	0.424	0.424	0.000	0.000	0.000	0.000
65	A	72	ALA	0	0.019	0.016	35.811	-0.435	-0.435	0.000	0.000	0.000	0.000
66	A	73	TYR	0	-0.053	-0.037	36.216	0.343	0.343	0.000	0.000	0.000	0.000
67	A	74	GLY	0	0.004	-0.003	33.385	-0.060	-0.060	0.000	0.000	0.000	0.000
68	A	75	ASN	0	0.017	0.020	29.697	-0.348	-0.348	0.000	0.000	0.000	0.000
69	A	76	ALA	0	0.012	0.000	27.988	-0.479	-0.479	0.000	0.000	0.000	0.000
70	A	77	ASN	0	0.038	0.011	25.314	-1.465	-1.465	0.000	0.000	0.000	0.000
71	A	78	GLN	0	-0.035	-0.014	24.604	-0.614	-0.614	0.000	0.000	0.000	0.000
72	A	79	ILE	0	-0.026	-0.019	25.190	-0.613	-0.613	0.000	0.000	0.000	0.000
73	A	80	VAL	0	-0.016	-0.001	20.862	-0.441	-0.441	0.000	0.000	0.000	0.000
74	A	81	VAL	0	0.040	0.023	20.472	-1.461	-1.461	0.000	0.000	0.000	0.000
75	A	82	ASP	-1	-0.906	-0.953	21.349	-23.737	-23.737	0.000	0.000	0.000	0.000
76	A	83	MET	0	-0.082	-0.035	22.781	0.329	0.329	0.000	0.000	0.000	0.000
77	A	84	ALA	0	0.041	0.039	17.365	-0.814	-0.814	0.000	0.000	0.000	0.000
78	A	85	ARG	1	0.929	0.957	17.671	24.123	24.123	0.000	0.000	0.000	0.000
79	A	86	GLU	-1	-0.915	-0.950	19.262	-24.124	-24.124	0.000	0.000	0.000	0.000
80	A	87	VAL	0	0.006	-0.002	17.248	0.060	0.060	0.000	0.000	0.000	0.000
81	A	88	LEU	0	0.015	0.014	13.263	-0.973	-0.973	0.000	0.000	0.000	0.000
82	A	89	PRO	0	-0.035	-0.009	13.230	-2.281	-2.281	0.000	0.000	0.000	0.000
83	A	90	VAL	0	-0.032	-0.022	14.353	-1.007	-1.007	0.000	0.000	0.000	0.000
84	A	91	VAL	0	-0.006	0.026	13.717	0.795	0.795	0.000	0.000	0.000	0.000
85	A	92	ARG	1	0.815	0.896	9.891	42.400	42.400	0.000	0.000	0.000	0.000
86	A	93	HIS	1	0.822	0.901	10.078	36.568	36.568	0.000	0.000	0.000	0.000
87	A	94	THR	0	0.012	-0.005	11.331	-1.803	-1.803	0.000	0.000	0.000	0.000
88	A	95	PRO	0	-0.060	-0.018	10.473	-1.845	-1.845	0.000	0.000	0.000	0.000
89	A	96	VAL	0	0.060	0.024	11.926	3.221	3.221	0.000	0.000	0.000	0.000
90	A	97	LEU	0	-0.050	-0.018	13.761	-2.717	-2.717	0.000	0.000	0.000	0.000
91	A	98	ALA	0	0.030	0.017	16.182	1.632	1.632	0.000	0.000	0.000	0.000
92	A	99	GLY	0	-0.034	-0.020	19.086	0.025	0.025	0.000	0.000	0.000	0.000
93	A	100	VAL	0	0.009	-0.006	20.565	0.194	0.194	0.000	0.000	0.000	0.000
94	A	101	ASN	0	0.034	0.010	23.433	0.469	0.469	0.000	0.000	0.000	0.000
95	A	102	GLY	0	0.031	-0.007	26.177	0.049	0.049	0.000	0.000	0.000	0.000
96	A	103	THR	0	-0.031	-0.011	26.884	0.446	0.446	0.000	0.000	0.000	0.000
97	A	104	ASP	-1	-0.809	-0.899	28.863	-20.210	-20.210	0.000	0.000	0.000	0.000
98	A	105	PRO	0	0.004	0.004	30.439	-0.396	-0.396	0.000	0.000	0.000	0.000
99	A	106	PHE	0	-0.058	-0.038	31.839	0.398	0.398	0.000	0.000	0.000	0.000
100	A	107	MET	0	-0.036	0.018	23.501	-0.496	-0.496	0.000	0.000	0.000	0.000
101	A	108	VAL	0	0.015	0.007	25.362	0.208	0.208	0.000	0.000	0.000	0.000
102	A	109	MET	0	0.013	0.033	23.190	-1.230	-1.230	0.000	0.000	0.000	0.000
103	A	110	SER	0	0.035	0.026	20.724	-1.288	-1.288	0.000	0.000	0.000	0.000
104	A	111	THR	0	-0.147	-0.089	19.791	-1.314	-1.314	0.000	0.000	0.000	0.000
105	A	112	PHE	0	0.064	0.033	20.114	-1.391	-1.391	0.000	0.000	0.000	0.000
106	A	113	LEU	0	0.030	0.008	17.839	-1.400	-1.400	0.000	0.000	0.000	0.000
107	A	114	ARG	1	0.908	0.964	15.555	29.682	29.682	0.000	0.000	0.000	0.000
108	A	115	GLU	-1	-0.852	-0.928	15.356	-30.712	-30.712	0.000	0.000	0.000	0.000
109	A	116	LEU	0	0.002	0.000	16.080	-1.764	-1.764	0.000	0.000	0.000	0.000
110	A	117	LYS	1	0.868	0.932	8.808	51.055	51.055	0.000	0.000	0.000	0.000
111	A	118	GLU	-1	-0.954	-0.981	11.330	-41.717	-41.717	0.000	0.000	0.000	0.000
112	A	119	ILE	0	-0.040	-0.019	12.179	-1.754	-1.754	0.000	0.000	0.000	0.000
113	A	120	GLY	0	-0.036	-0.019	10.389	-0.716	-0.716	0.000	0.000	0.000	0.000
114	A	121	PHE	0	-0.042	-0.009	10.989	-2.742	-2.742	0.000	0.000	0.000	0.000
115	A	122	ALA	0	-0.026	-0.023	9.821	-3.384	-3.384	0.000	0.000	0.000	0.000
116	A	123	GLY	0	0.025	-0.006	10.742	-1.556	-1.556	0.000	0.000	0.000	0.000
117	A	124	VAL	0	-0.012	-0.004	13.677	0.926	0.926	0.000	0.000	0.000	0.000
118	A	125	GLN	0	0.014	0.002	17.487	0.160	0.160	0.000	0.000	0.000	0.000
119	A	126	ASN	0	0.025	0.014	20.806	-0.815	-0.815	0.000	0.000	0.000	0.000
120	A	127	PHE	0	-0.007	-0.006	24.314	0.919	0.919	0.000	0.000	0.000	0.000
121	A	128	PRO	0	-0.039	-0.028	25.643	-0.593	-0.593	0.000	0.000	0.000	0.000
122	A	129	THR	0	-0.052	-0.062	28.178	-0.164	-0.164	0.000	0.000	0.000	0.000
123	A	130	VAL	0	0.031	0.001	30.029	0.506	0.506	0.000	0.000	0.000	0.000
124	A	131	GLY	0	-0.014	-0.011	31.574	0.571	0.571	0.000	0.000	0.000	0.000
125	A	132	LEU	0	-0.073	-0.038	31.527	0.346	0.346	0.000	0.000	0.000	0.000
126	A	133	ILE	0	-0.066	-0.010	34.149	0.470	0.470	0.000	0.000	0.000	0.000
127	A	134	ASP	-1	-0.864	-0.941	37.366	-15.198	-15.198	0.000	0.000	0.000	0.000
128	A	135	GLY	0	0.035	0.012	40.356	0.163	0.163	0.000	0.000	0.000	0.000
129	A	136	LEU	0	0.041	-0.001	43.080	-0.172	-0.172	0.000	0.000	0.000	0.000
130	A	137	PHE	0	-0.033	0.001	39.754	-0.054	-0.054	0.000	0.000	0.000	0.000
131	A	138	ARG	1	0.858	0.929	34.093	17.422	17.422	0.000	0.000	0.000	0.000
132	A	139	GLN	0	-0.055	-0.031	39.568	-0.208	-0.208	0.000	0.000	0.000	0.000
133	A	140	ASN	0	0.027	0.002	41.589	-0.031	-0.031	0.000	0.000	0.000	0.000
134	A	141	LEU	0	-0.031	0.013	36.999	-0.084	-0.084	0.000	0.000	0.000	0.000
135	A	142	GLU	-1	-0.771	-0.850	35.124	-18.199	-18.199	0.000	0.000	0.000	0.000
136	A	143	GLU	-1	-0.905	-0.948	38.097	-14.194	-14.194	0.000	0.000	0.000	0.000
137	A	144	THR	0	-0.104	-0.074	40.083	0.122	0.122	0.000	0.000	0.000	0.000
138	A	145	GLY	0	-0.030	-0.003	36.388	-0.065	-0.065	0.000	0.000	0.000	0.000
139	A	146	MET	0	-0.058	-0.022	34.245	-0.473	-0.473	0.000	0.000	0.000	0.000
140	A	147	SER	0	0.023	-0.019	34.090	-0.064	-0.064	0.000	0.000	0.000	0.000
141	A	148	TYR	0	0.039	-0.019	27.472	-0.692	-0.692	0.000	0.000	0.000	0.000
142	A	149	ALA	0	0.002	-0.005	29.372	-0.825	-0.825	0.000	0.000	0.000	0.000
143	A	150	GLN	0	0.011	0.005	28.753	-0.216	-0.216	0.000	0.000	0.000	0.000
144	A	151	GLU	-1	-0.750	-0.838	26.234	-22.162	-22.162	0.000	0.000	0.000	0.000
145	A	152	VAL	0	-0.004	-0.014	24.683	-1.107	-1.107	0.000	0.000	0.000	0.000
146	A	153	GLU	-1	-0.902	-0.946	23.863	-24.953	-24.953	0.000	0.000	0.000	0.000
147	A	154	MET	0	-0.048	-0.016	21.831	-1.597	-1.597	0.000	0.000	0.000	0.000
148	A	155	ILE	0	0.002	-0.019	19.596	-1.672	-1.672	0.000	0.000	0.000	0.000
149	A	156	ALA	0	0.037	0.032	19.101	-1.721	-1.721	0.000	0.000	0.000	0.000
150	A	157	GLU	-1	-0.883	-0.976	19.025	-27.528	-27.528	0.000	0.000	0.000	0.000
151	A	158	ALA	0	-0.026	-0.010	16.694	-1.753	-1.753	0.000	0.000	0.000	0.000
152	A	159	HIS	0	0.016	0.013	14.474	-2.443	-2.443	0.000	0.000	0.000	0.000
153	A	160	LYS	1	0.925	0.959	14.232	25.816	25.816	0.000	0.000	0.000	0.000
154	A	161	LEU	0	-0.046	-0.007	13.778	-0.944	-0.944	0.000	0.000	0.000	0.000
155	A	162	ASP	-1	-0.887	-0.935	7.725	-63.464	-63.464	0.000	0.000	0.000	0.000
156	A	163	LEU	0	-0.045	-0.006	9.858	-4.869	-4.869	0.000	0.000	0.000	0.000
157	A	164	LEU	0	-0.036	-0.023	11.118	1.307	1.307	0.000	0.000	0.000	0.000
158	A	165	THR	0	-0.019	-0.013	12.741	2.258	2.258	0.000	0.000	0.000	0.000
159	A	166	THR	0	-0.006	-0.010	16.372	-0.145	-0.145	0.000	0.000	0.000	0.000
160	A	167	PRO	0	0.041	0.015	18.983	0.848	0.848	0.000	0.000	0.000	0.000
161	A	168	TYR	0	-0.044	-0.003	22.457	0.205	0.205	0.000	0.000	0.000	0.000
162	A	169	VAL	0	-0.022	0.005	25.642	0.178	0.178	0.000	0.000	0.000	0.000
163	A	170	PHE	0	-0.002	-0.017	28.255	-0.034	-0.034	0.000	0.000	0.000	0.000
164	A	171	SER	0	-0.005	-0.003	31.552	0.628	0.628	0.000	0.000	0.000	0.000
165	A	172	PRO	0	0.094	0.035	31.182	-0.737	-0.737	0.000	0.000	0.000	0.000
166	A	173	GLU	-1	-0.868	-0.945	30.983	-17.683	-17.683	0.000	0.000	0.000	0.000
167	A	174	ASP	-1	-0.827	-0.897	29.010	-20.025	-20.025	0.000	0.000	0.000	0.000
168	A	175	ALA	0	0.005	0.004	26.777	-0.924	-0.924	0.000	0.000	0.000	0.000
169	A	176	VAL	0	0.014	0.004	26.149	-0.834	-0.834	0.000	0.000	0.000	0.000
170	A	177	ALA	0	-0.039	-0.019	26.739	-0.590	-0.590	0.000	0.000	0.000	0.000
171	A	178	MET	0	-0.008	0.004	23.235	-1.196	-1.196	0.000	0.000	0.000	0.000
172	A	179	ALA	0	0.019	0.013	22.144	-1.293	-1.293	0.000	0.000	0.000	0.000
173	A	180	LYS	1	0.896	0.946	21.792	19.372	19.372	0.000	0.000	0.000	0.000
174	A	181	ALA	0	-0.044	-0.007	21.965	-0.409	-0.409	0.000	0.000	0.000	0.000
175	A	182	GLY	0	0.014	0.002	18.139	-1.121	-1.121	0.000	0.000	0.000	0.000
176	A	183	ALA	0	-0.021	-0.007	17.095	-1.642	-1.642	0.000	0.000	0.000	0.000
177	A	184	ASP	-1	-0.784	-0.859	13.429	-40.100	-40.100	0.000	0.000	0.000	0.000
178	A	185	ILE	0	-0.038	-0.026	15.815	0.265	0.265	0.000	0.000	0.000	0.000
179	A	186	LEU	0	0.004	0.013	18.973	0.355	0.355	0.000	0.000	0.000	0.000
180	A	187	VAL	0	-0.026	-0.019	22.157	0.296	0.296	0.000	0.000	0.000	0.000
181	A	188	CYS	0	0.023	0.012	24.677	0.676	0.676	0.000	0.000	0.000	0.000
182	A	189	HIS	0	-0.032	-0.018	28.325	0.428	0.428	0.000	0.000	0.000	0.000
183	A	190	MET	0	-0.005	0.008	30.331	0.731	0.731	0.000	0.000	0.000	0.000
184	A	191	GLY	0	0.057	0.033	33.391	0.706	0.706	0.000	0.000	0.000	0.000
185	A	192	LEU	0	-0.001	-0.013	34.111	-0.487	-0.487	0.000	0.000	0.000	0.000
186	A	193	THR	0	0.024	0.013	31.933	0.233	0.233	0.000	0.000	0.000	0.000
187	A	194	THR	0	-0.060	-0.031	34.735	0.151	0.151	0.000	0.000	0.000	0.000
188	A	195	GLY	0	0.064	0.012	36.699	0.318	0.318	0.000	0.000	0.000	0.000
189	A	196	GLY	0	0.024	0.024	37.513	0.127	0.127	0.000	0.000	0.000	0.000
190	A	197	ALA	0	0.028	0.002	39.677	0.387	0.387	0.000	0.000	0.000	0.000
191	A	198	ILE	0	-0.038	-0.026	41.384	0.174	0.174	0.000	0.000	0.000	0.000
192	A	199	GLY	0	0.025	0.018	43.385	0.202	0.202	0.000	0.000	0.000	0.000
193	A	200	ALA	0	0.012	0.014	39.295	0.051	0.051	0.000	0.000	0.000	0.000
194	A	201	ARG	1	0.970	0.994	41.033	13.889	13.889	0.000	0.000	0.000	0.000
195	A	202	SER	0	-0.081	-0.039	43.748	0.401	0.401	0.000	0.000	0.000	0.000
196	A	203	GLY	0	-0.044	-0.018	42.155	0.166	0.166	0.000	0.000	0.000	0.000
197	A	204	LYS	1	0.903	0.951	37.684	15.922	15.922	0.000	0.000	0.000	0.000
198	A	205	SER	0	-0.032	-0.028	41.311	-0.067	-0.067	0.000	0.000	0.000	0.000
199	A	206	MET	0	0.038	0.010	37.497	-0.459	-0.459	0.000	0.000	0.000	0.000
200	A	207	ASP	-1	-0.844	-0.920	38.451	-15.132	-15.132	0.000	0.000	0.000	0.000
201	A	208	ASP	-1	-0.844	-0.894	39.593	-15.120	-15.120	0.000	0.000	0.000	0.000
202	A	209	CYS	0	-0.079	-0.038	34.981	-0.351	-0.351	0.000	0.000	0.000	0.000
203	A	210	VAL	0	0.032	0.004	34.778	-0.494	-0.494	0.000	0.000	0.000	0.000
204	A	211	SER	0	-0.033	-0.023	35.508	-0.169	-0.169	0.000	0.000	0.000	0.000
205	A	212	LEU	0	0.037	0.015	33.824	-0.276	-0.276	0.000	0.000	0.000	0.000
206	A	213	ILE	0	0.013	-0.012	29.544	-0.616	-0.616	0.000	0.000	0.000	0.000
207	A	214	ASN	0	0.013	0.005	30.783	-1.064	-1.064	0.000	0.000	0.000	0.000
208	A	215	GLU	-1	-0.885	-0.940	32.185	-16.767	-16.767	0.000	0.000	0.000	0.000
209	A	216	CYS	0	-0.073	-0.042	28.848	-0.306	-0.306	0.000	0.000	0.000	0.000
210	A	217	ILE	0	-0.013	0.002	27.422	-0.762	-0.762	0.000	0.000	0.000	0.000
211	A	218	GLU	-1	-0.963	-0.986	28.272	-17.888	-17.888	0.000	0.000	0.000	0.000
212	A	219	ALA	0	-0.018	-0.003	30.015	-0.131	-0.131	0.000	0.000	0.000	0.000
213	A	220	ALA	0	0.002	0.008	24.580	-0.271	-0.271	0.000	0.000	0.000	0.000
214	A	221	ARG	1	0.850	0.887	25.686	20.348	20.348	0.000	0.000	0.000	0.000
215	A	222	THR	0	-0.124	-0.053	27.192	0.208	0.208	0.000	0.000	0.000	0.000
216	A	223	ILE	0	-0.098	-0.045	23.615	0.223	0.223	0.000	0.000	0.000	0.000
217	A	224	ARG	1	0.785	0.857	17.853	28.822	28.822	0.000	0.000	0.000	0.000
218	A	225	ASP	-1	-0.772	-0.853	23.159	-21.904	-21.904	0.000	0.000	0.000	0.000
219	A	226	ASP	-1	-0.936	-0.955	17.306	-30.866	-30.866	0.000	0.000	0.000	0.000
220	A	227	ILE	0	-0.022	0.000	18.261	-1.573	-1.573	0.000	0.000	0.000	0.000
221	A	228	ILE	0	-0.015	-0.008	15.765	0.640	0.640	0.000	0.000	0.000	0.000
222	A	229	ILE	0	0.015	0.005	19.899	0.115	0.115	0.000	0.000	0.000	0.000
223	A	230	LEU	0	-0.035	-0.010	20.157	-0.140	-0.140	0.000	0.000	0.000	0.000
224	A	231	SER	0	0.042	0.021	24.360	0.766	0.766	0.000	0.000	0.000	0.000
225	A	232	HIS	0	-0.050	-0.055	27.074	-0.282	-0.282	0.000	0.000	0.000	0.000
226	A	233	GLY	0	0.049	0.037	29.128	0.418	0.418	0.000	0.000	0.000	0.000
227	A	234	GLY	0	0.037	0.016	32.415	0.182	0.182	0.000	0.000	0.000	0.000
228	A	235	PRO	0	-0.050	-0.049	36.179	0.019	0.019	0.000	0.000	0.000	0.000
229	A	236	ILE	0	-0.023	0.004	31.136	0.124	0.124	0.000	0.000	0.000	0.000
230	A	237	ALA	0	-0.041	-0.006	32.662	-0.560	-0.560	0.000	0.000	0.000	0.000
231	A	238	ASN	0	-0.037	-0.022	33.103	-0.524	-0.524	0.000	0.000	0.000	0.000
232	A	239	PRO	0	0.041	-0.008	30.774	-0.090	-0.090	0.000	0.000	0.000	0.000
233	A	240	GLU	-1	-0.973	-0.965	32.136	-16.350	-16.350	0.000	0.000	0.000	0.000
234	A	241	ASP	-1	-0.816	-0.913	34.348	-17.248	-17.248	0.000	0.000	0.000	0.000
235	A	242	ALA	0	-0.005	-0.010	29.302	-0.095	-0.095	0.000	0.000	0.000	0.000
236	A	243	ARG	1	0.941	0.978	30.870	17.696	17.696	0.000	0.000	0.000	0.000
237	A	244	PHE	0	0.026	0.018	32.176	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	245	ILE	0	0.031	-0.003	30.566	0.218	0.218	0.000	0.000	0.000	0.000
239	A	246	LEU	0	-0.043	-0.014	26.855	-0.259	-0.259	0.000	0.000	0.000	0.000
240	A	247	ASP	-1	-0.938	-0.976	30.639	-18.244	-18.244	0.000	0.000	0.000	0.000
241	A	248	SER	0	-0.064	-0.035	33.865	0.546	0.546	0.000	0.000	0.000	0.000
242	A	249	CYS	0	-0.076	-0.015	31.118	0.403	0.403	0.000	0.000	0.000	0.000
243	A	250	GLN	0	0.028	0.008	29.986	-0.776	-0.776	0.000	0.000	0.000	0.000
244	A	251	GLY	0	-0.014	0.001	27.149	-0.503	-0.503	0.000	0.000	0.000	0.000
245	A	252	CYS	0	-0.077	-0.024	25.910	-1.043	-1.043	0.000	0.000	0.000	0.000
246	A	253	HIS	0	0.055	0.025	21.948	-0.744	-0.744	0.000	0.000	0.000	0.000
247	A	254	GLY	0	0.042	0.010	23.289	-0.805	-0.805	0.000	0.000	0.000	0.000
248	A	255	PHE	0	-0.046	-0.009	24.067	0.922	0.922	0.000	0.000	0.000	0.000
249	A	256	TYR	0	0.047	0.030	21.834	-1.285	-1.285	0.000	0.000	0.000	0.000
250	A	257	GLY	0	0.038	0.021	24.641	1.275	1.275	0.000	0.000	0.000	0.000
251	A	258	ALA	0	0.043	0.012	25.473	-0.684	-0.684	0.000	0.000	0.000	0.000
252	A	259	SER	0	-0.021	-0.017	27.599	0.474	0.474	0.000	0.000	0.000	0.000
253	A	260	SER	0	0.005	-0.002	30.426	0.247	0.247	0.000	0.000	0.000	0.000
254	A	261	MET	0	-0.015	0.028	24.824	0.277	0.277	0.000	0.000	0.000	0.000
255	A	262	GLU	-1	-0.691	-0.814	26.757	-23.055	-23.055	0.000	0.000	0.000	0.000
256	A	263	ARG	1	0.849	0.924	28.721	18.464	18.464	0.000	0.000	0.000	0.000
257	A	264	LEU	0	0.016	0.027	32.290	0.242	0.242	0.000	0.000	0.000	0.000
258	A	265	PRO	0	0.059	0.021	30.968	0.510	0.510	0.000	0.000	0.000	0.000
259	A	266	ALA	0	0.015	0.014	31.782	0.255	0.255	0.000	0.000	0.000	0.000
260	A	267	GLU	-1	-0.908	-0.971	33.769	-16.699	-16.699	0.000	0.000	0.000	0.000
261	A	268	GLU	-1	-0.920	-0.965	37.127	-16.077	-16.077	0.000	0.000	0.000	0.000
262	A	269	ALA	0	0.015	0.024	35.109	0.491	0.491	0.000	0.000	0.000	0.000
263	A	270	ILE	0	0.015	0.005	33.869	0.419	0.419	0.000	0.000	0.000	0.000
264	A	271	ARG	1	0.968	1.001	37.891	14.824	14.824	0.000	0.000	0.000	0.000
265	A	272	SER	0	-0.033	-0.039	40.302	0.584	0.584	0.000	0.000	0.000	0.000
266	A	273	GLN	0	0.020	0.008	37.214	0.700	0.700	0.000	0.000	0.000	0.000
267	A	274	THR	0	-0.028	-0.030	40.669	0.343	0.343	0.000	0.000	0.000	0.000
268	A	275	LEU	0	-0.073	-0.045	42.911	0.430	0.430	0.000	0.000	0.000	0.000
269	A	276	ALA	0	0.020	0.017	42.911	0.348	0.348	0.000	0.000	0.000	0.000
270	A	277	PHE	0	0.019	0.002	39.947	0.307	0.307	0.000	0.000	0.000	0.000
271	A	278	LYS	1	0.907	0.957	45.220	13.185	13.185	0.000	0.000	0.000	0.000
272	A	279	ALA	0	-0.004	0.016	48.078	0.381	0.381	0.000	0.000	0.000	0.000
273	A	280	ILE	0	-0.006	0.018	47.090	0.275	0.275	0.000	0.000	0.000	0.000
274	A	281	ARG	1	0.840	0.899	50.194	12.083	12.083	0.000	0.000	0.000	0.000
275	A	282	ARG	1	0.879	0.937	53.483	10.702	10.702	0.000	0.000	0.000	0.000
276	A	283	GLN	0	0.011	0.007	55.746	-0.081	-0.081	0.000	0.000	0.000	0.000
277	A	284	PRO	-1	-0.855	-0.912	57.666	-10.484	-10.484	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:8:LYS)