FMO DATABASE

FMODB ID: 3ML7L

Calculation Name: 3QXG-A-Xray547

Preferred Name:

Target Type:

Ligand Name: l(+)-tartaric acid | phosphate ion | acetate ion | calcium ion | magnesium ion

Ligand 3-letter code: TLA | PO4 | ACT | CA | MG

Ligand of Interest (LOI):

Structure Source: PDB

PDB ID: 3QXG

Chain ID: A

ChEMBL ID:

UniProt ID: Q8A5V9

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	222
LigandResidueName
LigandFragmentNumber	0
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 23 (BINDS Ver. 1) / 20230922

Total energy (hartree)

FMO2-HF: Electronic energy	-2709318.251059
FMO2-HF: Nuclear repulsion	2621587.183867
FMO2-HF: Total energy	-87731.067192
FMO2-MP2: Total energy	-87982.548986

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:LYS)

Summations of interaction energy for fragment #1(A:3: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.
-534.921	-527.385	12.325	-8.594	-11.265	-0.087

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

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 2 / q_Mulliken : 1.825 / q_NPA : 1.913

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	LEU	0	-0.002	0.032	2.129	3.473	7.955	2.878	-2.783	-4.578	-0.012
4	A	6	LYS	1	0.857	0.919	1.916	19.596	19.757	6.624	-3.746	-3.038	-0.054
5	A	7	ALA	0	0.018	0.014	4.501	4.728	4.811	-0.001	-0.008	-0.073	0.000
103	A	105	GLU	0	-0.109	-0.076	3.589	-3.511	-3.281	0.002	-0.032	-0.200	0.000
104	A	106	GLY	0	-0.041	-0.016	3.434	-20.230	-19.591	0.004	-0.334	-0.308	-0.002
105	A	107	LEU	0	-0.070	-0.021	2.024	-10.408	-10.396	2.787	-0.909	-1.890	-0.013
221	A	223	MET	0	-0.072	-0.023	3.307	-9.711	-9.164	0.017	-0.120	-0.445	-0.001
222	A	224	LEU	-1	-1.008	-0.980	3.542	-111.559	-110.177	0.014	-0.662	-0.733	-0.005
6	A	8	VAL	0	0.005	0.006	6.813	-3.214	-3.214	0.000	0.000	0.000	0.000
7	A	9	LEU	0	-0.022	-0.017	9.141	3.766	3.766	0.000	0.000	0.000	0.000
8	A	10	PHE	0	0.047	0.019	11.518	0.065	0.065	0.000	0.000	0.000	0.000
9	A	11	ASP	-1	-0.705	-0.851	15.299	-26.078	-26.078	0.000	0.000	0.000	0.000
10	A	12	MET	0	-0.018	-0.016	18.826	-0.582	-0.582	0.000	0.000	0.000	0.000
11	A	13	ASP	-1	-0.797	-0.868	21.490	-22.354	-22.354	0.000	0.000	0.000	0.000
12	A	14	GLY	0	0.061	0.035	23.105	-0.345	-0.345	0.000	0.000	0.000	0.000
13	A	15	VAL	0	-0.017	0.014	17.067	-0.583	-0.583	0.000	0.000	0.000	0.000
14	A	16	LEU	0	-0.023	-0.014	16.794	-0.764	-0.764	0.000	0.000	0.000	0.000
15	A	17	PHE	0	0.016	-0.007	20.586	0.512	0.512	0.000	0.000	0.000	0.000
16	A	18	ASN	0	-0.020	-0.006	24.423	-0.264	-0.264	0.000	0.000	0.000	0.000
17	A	19	SER	0	-0.026	-0.058	26.912	0.706	0.706	0.000	0.000	0.000	0.000
18	A	20	MET	0	0.017	0.018	26.955	0.806	0.806	0.000	0.000	0.000	0.000
19	A	21	PRO	0	0.004	0.020	29.538	0.614	0.614	0.000	0.000	0.000	0.000
20	A	22	TYR	0	-0.020	-0.016	32.554	0.622	0.622	0.000	0.000	0.000	0.000
21	A	23	HIS	0	0.007	-0.004	28.362	1.251	1.251	0.000	0.000	0.000	0.000
22	A	24	SER	0	-0.034	-0.018	32.877	0.590	0.590	0.000	0.000	0.000	0.000
23	A	25	GLU	-1	-0.791	-0.857	34.462	-14.920	-14.920	0.000	0.000	0.000	0.000
24	A	26	ALA	0	0.007	-0.008	36.447	0.469	0.469	0.000	0.000	0.000	0.000
25	A	27	TRP	0	0.028	-0.004	32.546	0.572	0.572	0.000	0.000	0.000	0.000
26	A	28	HIS	0	-0.021	-0.010	37.641	0.601	0.601	0.000	0.000	0.000	0.000
27	A	29	GLN	0	-0.023	-0.032	40.024	0.683	0.683	0.000	0.000	0.000	0.000
28	A	30	VAL	0	-0.012	0.016	40.957	0.433	0.433	0.000	0.000	0.000	0.000
29	A	31	MET	0	-0.019	0.000	39.663	0.449	0.449	0.000	0.000	0.000	0.000
30	A	32	LYS	1	0.980	1.006	43.176	13.613	13.613	0.000	0.000	0.000	0.000
31	A	33	THR	0	-0.086	-0.057	45.611	0.430	0.430	0.000	0.000	0.000	0.000
32	A	34	HIS	1	0.768	0.850	45.573	13.877	13.877	0.000	0.000	0.000	0.000
33	A	35	GLY	0	-0.034	0.001	47.685	0.126	0.126	0.000	0.000	0.000	0.000
34	A	36	LEU	0	-0.044	-0.019	44.216	0.099	0.099	0.000	0.000	0.000	0.000
35	A	37	ASP	-1	-0.956	-0.987	44.170	-14.330	-14.330	0.000	0.000	0.000	0.000
36	A	38	LEU	0	-0.008	0.010	36.596	-0.335	-0.335	0.000	0.000	0.000	0.000
37	A	39	SER	0	0.006	-0.034	38.700	-0.087	-0.087	0.000	0.000	0.000	0.000
38	A	40	ARG	1	0.829	0.860	36.190	15.089	15.089	0.000	0.000	0.000	0.000
39	A	41	GLU	-1	-0.906	-0.948	34.202	-17.767	-17.767	0.000	0.000	0.000	0.000
40	A	42	GLU	-1	-0.758	-0.843	33.408	-16.492	-16.492	0.000	0.000	0.000	0.000
41	A	43	ALA	0	-0.033	-0.017	33.571	-0.412	-0.412	0.000	0.000	0.000	0.000
42	A	44	TYR	0	0.007	-0.001	28.349	-0.248	-0.248	0.000	0.000	0.000	0.000
43	A	45	MET	0	-0.009	-0.001	28.984	-0.928	-0.928	0.000	0.000	0.000	0.000
44	A	46	HIS	0	-0.022	-0.006	29.951	-0.781	-0.781	0.000	0.000	0.000	0.000
45	A	47	GLU	-1	-0.792	-0.899	25.417	-23.340	-23.340	0.000	0.000	0.000	0.000
46	A	48	GLY	0	0.007	-0.004	25.125	-0.591	-0.591	0.000	0.000	0.000	0.000
47	A	49	ARG	1	0.873	0.944	25.795	19.455	19.455	0.000	0.000	0.000	0.000
48	A	50	THR	0	0.031	0.020	28.884	0.259	0.259	0.000	0.000	0.000	0.000
49	A	51	GLY	0	0.014	-0.002	30.608	0.393	0.393	0.000	0.000	0.000	0.000
50	A	52	ALA	0	0.044	0.018	33.922	0.378	0.378	0.000	0.000	0.000	0.000
51	A	53	SER	0	-0.021	-0.001	32.273	0.242	0.242	0.000	0.000	0.000	0.000
52	A	54	THR	0	0.009	-0.017	32.752	0.144	0.144	0.000	0.000	0.000	0.000
53	A	55	ILE	0	-0.022	-0.006	34.929	0.349	0.349	0.000	0.000	0.000	0.000
54	A	56	ASN	0	0.065	0.023	37.722	0.675	0.675	0.000	0.000	0.000	0.000
55	A	57	ILE	0	-0.014	0.008	33.877	0.285	0.285	0.000	0.000	0.000	0.000
56	A	58	VAL	0	0.008	0.008	38.255	0.261	0.261	0.000	0.000	0.000	0.000
57	A	59	PHE	0	-0.013	-0.009	40.733	0.411	0.411	0.000	0.000	0.000	0.000
58	A	60	GLN	0	-0.019	-0.015	39.055	0.097	0.097	0.000	0.000	0.000	0.000
59	A	61	ARG	1	0.751	0.864	39.637	15.463	15.463	0.000	0.000	0.000	0.000
60	A	62	GLU	-1	-0.815	-0.898	43.314	-13.883	-13.883	0.000	0.000	0.000	0.000
61	A	63	LEU	0	-0.050	-0.028	46.134	0.393	0.393	0.000	0.000	0.000	0.000
62	A	64	GLY	0	-0.015	0.009	46.640	0.250	0.250	0.000	0.000	0.000	0.000
63	A	65	LYS	1	0.829	0.928	46.343	13.131	13.131	0.000	0.000	0.000	0.000
64	A	66	GLU	-1	-0.914	-0.964	40.581	-15.752	-15.752	0.000	0.000	0.000	0.000
65	A	67	ALA	0	-0.052	-0.018	42.091	0.380	0.380	0.000	0.000	0.000	0.000
66	A	68	THR	0	-0.038	-0.043	43.500	-0.149	-0.149	0.000	0.000	0.000	0.000
67	A	69	GLN	0	-0.032	-0.030	38.771	-0.307	-0.307	0.000	0.000	0.000	0.000
68	A	70	GLU	-1	-0.849	-0.939	42.857	-13.602	-13.602	0.000	0.000	0.000	0.000
69	A	71	GLU	-1	-0.827	-0.892	45.148	-13.328	-13.328	0.000	0.000	0.000	0.000
70	A	72	ILE	0	0.000	-0.002	38.550	-0.236	-0.236	0.000	0.000	0.000	0.000
71	A	73	GLU	-1	-0.893	-0.937	39.999	-15.322	-15.322	0.000	0.000	0.000	0.000
72	A	74	SER	0	-0.054	-0.036	41.320	-0.025	-0.025	0.000	0.000	0.000	0.000
73	A	75	ILE	0	0.025	0.011	40.112	-0.078	-0.078	0.000	0.000	0.000	0.000
74	A	76	TYR	0	0.001	-0.005	32.952	-0.420	-0.420	0.000	0.000	0.000	0.000
75	A	77	HIS	0	-0.009	0.001	38.233	-0.526	-0.526	0.000	0.000	0.000	0.000
76	A	78	GLU	-1	-0.835	-0.899	40.433	-13.884	-13.884	0.000	0.000	0.000	0.000
77	A	79	LYS	1	0.857	0.938	32.757	18.350	18.350	0.000	0.000	0.000	0.000
78	A	80	SER	0	-0.026	-0.011	35.973	-0.464	-0.464	0.000	0.000	0.000	0.000
79	A	81	ILE	0	-0.006	-0.004	37.124	-0.146	-0.146	0.000	0.000	0.000	0.000
80	A	82	LEU	0	-0.021	0.001	39.949	-0.014	-0.014	0.000	0.000	0.000	0.000
81	A	83	PHE	0	-0.005	0.002	30.767	-0.138	-0.138	0.000	0.000	0.000	0.000
82	A	84	ASN	0	-0.052	-0.017	34.765	-0.668	-0.668	0.000	0.000	0.000	0.000
83	A	85	SER	0	-0.049	-0.026	37.171	0.311	0.311	0.000	0.000	0.000	0.000
84	A	86	TYR	0	-0.013	0.000	36.154	0.284	0.284	0.000	0.000	0.000	0.000
85	A	87	PRO	0	0.001	-0.004	35.690	-0.155	-0.155	0.000	0.000	0.000	0.000
86	A	88	GLU	-1	-0.809	-0.884	31.485	-19.487	-19.487	0.000	0.000	0.000	0.000
87	A	89	ALA	0	0.023	0.014	28.858	-0.181	-0.181	0.000	0.000	0.000	0.000
88	A	90	GLU	-1	-0.907	-0.942	27.788	-20.176	-20.176	0.000	0.000	0.000	0.000
89	A	91	ARG	1	0.877	0.928	21.935	23.328	23.328	0.000	0.000	0.000	0.000
90	A	92	MET	0	-0.018	0.006	20.955	0.846	0.846	0.000	0.000	0.000	0.000
91	A	93	PRO	0	0.002	-0.017	20.827	-1.152	-1.152	0.000	0.000	0.000	0.000
92	A	94	GLY	0	0.079	0.038	18.132	-0.491	-0.491	0.000	0.000	0.000	0.000
93	A	95	ALA	0	-0.030	-0.005	16.226	-2.016	-2.016	0.000	0.000	0.000	0.000
94	A	96	TRP	0	0.020	0.002	15.569	-1.893	-1.893	0.000	0.000	0.000	0.000
95	A	97	GLU	-1	-0.869	-0.925	14.748	-35.206	-35.206	0.000	0.000	0.000	0.000
96	A	98	LEU	0	0.045	0.014	10.130	-2.417	-2.417	0.000	0.000	0.000	0.000
97	A	99	LEU	0	0.001	0.001	10.784	-3.998	-3.998	0.000	0.000	0.000	0.000
98	A	100	GLN	0	-0.014	-0.020	11.459	-1.872	-1.872	0.000	0.000	0.000	0.000
99	A	101	LYS	1	0.838	0.939	8.293	43.993	43.993	0.000	0.000	0.000	0.000
100	A	102	VAL	0	0.019	0.002	6.678	-5.462	-5.462	0.000	0.000	0.000	0.000
101	A	103	LYS	1	0.895	0.939	6.731	31.334	31.334	0.000	0.000	0.000	0.000
102	A	104	SER	0	-0.073	-0.054	8.485	-0.086	-0.086	0.000	0.000	0.000	0.000
106	A	108	THR	0	0.000	-0.014	5.534	9.912	9.912	0.000	0.000	0.000	0.000
107	A	109	PRO	0	-0.005	0.001	8.859	-1.439	-1.439	0.000	0.000	0.000	0.000
108	A	110	MET	0	-0.052	-0.014	11.337	1.382	1.382	0.000	0.000	0.000	0.000
109	A	111	VAL	0	0.005	0.017	13.888	-0.358	-0.358	0.000	0.000	0.000	0.000
110	A	112	VAL	0	-0.007	-0.012	15.886	0.822	0.822	0.000	0.000	0.000	0.000
111	A	113	THR	0	0.003	0.003	18.736	0.619	0.619	0.000	0.000	0.000	0.000
112	A	114	GLY	0	0.036	0.022	22.336	0.297	0.297	0.000	0.000	0.000	0.000
113	A	115	SER	0	0.013	0.006	25.414	1.401	1.401	0.000	0.000	0.000	0.000
114	A	116	GLY	0	0.061	0.016	27.050	-0.407	-0.407	0.000	0.000	0.000	0.000
115	A	117	GLN	0	-0.016	-0.005	29.062	0.803	0.803	0.000	0.000	0.000	0.000
116	A	118	LEU	0	0.037	0.013	29.098	-0.580	-0.580	0.000	0.000	0.000	0.000
117	A	119	SER	0	-0.015	-0.024	29.444	-0.628	-0.628	0.000	0.000	0.000	0.000
118	A	120	LEU	0	-0.029	-0.010	26.512	-0.085	-0.085	0.000	0.000	0.000	0.000
119	A	121	LEU	0	0.011	-0.012	24.192	-0.763	-0.763	0.000	0.000	0.000	0.000
120	A	122	GLU	-1	-0.973	-0.996	24.901	-20.395	-20.395	0.000	0.000	0.000	0.000
121	A	123	ARG	1	0.755	0.871	26.973	20.552	20.552	0.000	0.000	0.000	0.000
122	A	124	LEU	0	-0.004	0.014	20.471	-0.437	-0.437	0.000	0.000	0.000	0.000
123	A	125	GLU	-1	-0.821	-0.898	20.970	-27.909	-27.909	0.000	0.000	0.000	0.000
124	A	126	HIS	0	-0.009	-0.021	22.868	-0.672	-0.672	0.000	0.000	0.000	0.000
125	A	127	ASN	0	-0.069	-0.027	22.933	0.515	0.515	0.000	0.000	0.000	0.000
126	A	128	PHE	0	-0.017	-0.018	17.902	-0.727	-0.727	0.000	0.000	0.000	0.000
127	A	129	PRO	0	0.030	0.021	18.972	-1.130	-1.130	0.000	0.000	0.000	0.000
128	A	130	GLY	0	0.003	-0.011	18.257	-1.315	-1.315	0.000	0.000	0.000	0.000
129	A	131	MET	0	-0.098	-0.019	14.328	-3.186	-3.186	0.000	0.000	0.000	0.000
130	A	132	PHE	0	0.011	0.003	14.463	-2.011	-2.011	0.000	0.000	0.000	0.000
131	A	133	HIS	0	0.057	0.026	15.419	2.375	2.375	0.000	0.000	0.000	0.000
132	A	134	LYS	1	0.986	0.990	18.709	21.898	21.898	0.000	0.000	0.000	0.000
133	A	135	GLU	-1	-0.906	-0.962	18.911	-26.748	-26.748	0.000	0.000	0.000	0.000
134	A	136	LEU	0	-0.037	-0.028	13.573	-0.858	-0.858	0.000	0.000	0.000	0.000
135	A	137	MET	0	-0.022	0.005	16.267	-1.150	-1.150	0.000	0.000	0.000	0.000
136	A	138	VAL	0	-0.042	-0.015	18.743	0.723	0.723	0.000	0.000	0.000	0.000
137	A	139	THR	0	-0.013	-0.010	21.025	0.115	0.115	0.000	0.000	0.000	0.000
138	A	140	ALA	0	0.030	-0.002	24.374	0.112	0.112	0.000	0.000	0.000	0.000
139	A	141	PHE	0	-0.041	-0.024	27.527	0.615	0.615	0.000	0.000	0.000	0.000
140	A	142	ASP	-1	-0.827	-0.880	24.110	-24.662	-24.662	0.000	0.000	0.000	0.000
141	A	143	VAL	0	-0.056	-0.019	24.866	-0.208	-0.208	0.000	0.000	0.000	0.000
142	A	144	LYS	1	0.899	0.952	27.394	19.485	19.485	0.000	0.000	0.000	0.000
143	A	145	TYR	0	-0.069	-0.045	28.357	0.815	0.815	0.000	0.000	0.000	0.000
144	A	146	GLY	0	0.018	0.005	25.900	0.318	0.318	0.000	0.000	0.000	0.000
145	A	147	LYS	1	0.744	0.877	20.122	28.830	28.830	0.000	0.000	0.000	0.000
146	A	148	PRO	0	0.042	0.027	24.545	0.887	0.887	0.000	0.000	0.000	0.000
147	A	149	ASN	0	-0.045	-0.024	24.409	-1.237	-1.237	0.000	0.000	0.000	0.000
148	A	150	PRO	0	0.069	0.028	20.375	-0.302	-0.302	0.000	0.000	0.000	0.000
149	A	151	GLU	-1	-0.792	-0.889	20.700	-23.798	-23.798	0.000	0.000	0.000	0.000
150	A	152	PRO	0	0.028	0.006	21.120	-0.782	-0.782	0.000	0.000	0.000	0.000
151	A	153	TYR	0	0.020	-0.030	15.868	-1.567	-1.567	0.000	0.000	0.000	0.000
152	A	154	LEU	0	-0.010	-0.008	16.734	-1.827	-1.827	0.000	0.000	0.000	0.000
153	A	155	MET	0	-0.072	-0.037	18.367	-0.503	-0.503	0.000	0.000	0.000	0.000
154	A	156	ALA	0	0.036	0.028	15.327	-0.282	-0.282	0.000	0.000	0.000	0.000
155	A	157	LEU	0	-0.009	0.001	12.466	-1.445	-1.445	0.000	0.000	0.000	0.000
156	A	158	LYS	1	0.879	0.938	14.736	28.790	28.790	0.000	0.000	0.000	0.000
157	A	159	LYS	1	0.808	0.891	17.207	27.213	27.213	0.000	0.000	0.000	0.000
158	A	160	GLY	0	0.040	0.022	12.819	0.203	0.203	0.000	0.000	0.000	0.000
159	A	161	GLY	0	-0.057	-0.014	12.352	-2.161	-2.161	0.000	0.000	0.000	0.000
160	A	162	LEU	0	-0.061	-0.024	8.630	-2.718	-2.718	0.000	0.000	0.000	0.000
161	A	163	LYS	1	0.878	0.929	11.141	42.723	42.723	0.000	0.000	0.000	0.000
162	A	164	ALA	0	0.087	0.033	10.688	-3.443	-3.443	0.000	0.000	0.000	0.000
163	A	165	ASP	-1	-0.796	-0.902	7.857	-57.370	-57.370	0.000	0.000	0.000	0.000
164	A	166	GLU	-1	-0.902	-0.952	6.358	-67.096	-67.096	0.000	0.000	0.000	0.000
165	A	167	ALA	0	0.000	-0.003	6.607	-5.611	-5.611	0.000	0.000	0.000	0.000
166	A	168	VAL	0	0.020	0.011	6.311	-2.031	-2.031	0.000	0.000	0.000	0.000
167	A	169	VAL	0	-0.025	-0.004	8.865	1.239	1.239	0.000	0.000	0.000	0.000
168	A	170	ILE	0	-0.028	-0.005	10.684	-0.899	-0.899	0.000	0.000	0.000	0.000
169	A	171	GLU	-1	-0.718	-0.845	14.014	-27.951	-27.951	0.000	0.000	0.000	0.000
170	A	172	ASN	0	-0.006	-0.018	17.688	-1.027	-1.027	0.000	0.000	0.000	0.000
171	A	173	ALA	0	0.065	0.063	20.927	0.933	0.933	0.000	0.000	0.000	0.000
172	A	174	PRO	0	0.019	0.008	22.476	-1.025	-1.025	0.000	0.000	0.000	0.000
173	A	175	LEU	0	0.020	0.004	23.214	-0.703	-0.703	0.000	0.000	0.000	0.000
174	A	176	GLY	0	0.029	0.001	21.735	-0.170	-0.170	0.000	0.000	0.000	0.000
175	A	177	VAL	0	0.010	0.001	18.020	-1.501	-1.501	0.000	0.000	0.000	0.000
176	A	178	GLU	-1	-0.835	-0.892	18.813	-24.303	-24.303	0.000	0.000	0.000	0.000
177	A	179	ALA	0	-0.042	-0.020	20.746	-0.297	-0.297	0.000	0.000	0.000	0.000
178	A	180	GLY	0	0.014	0.000	16.509	-0.594	-0.594	0.000	0.000	0.000	0.000
179	A	181	HIS	0	0.004	0.005	15.897	-0.255	-0.255	0.000	0.000	0.000	0.000
180	A	182	LYS	1	0.841	0.896	17.101	23.847	23.847	0.000	0.000	0.000	0.000
181	A	183	ALA	0	-0.064	-0.029	16.479	0.844	0.844	0.000	0.000	0.000	0.000
182	A	184	GLY	0	-0.053	-0.022	15.132	-1.122	-1.122	0.000	0.000	0.000	0.000
183	A	185	ILE	0	-0.088	-0.034	10.411	-2.839	-2.839	0.000	0.000	0.000	0.000
184	A	186	PHE	0	0.023	0.034	8.427	1.286	1.286	0.000	0.000	0.000	0.000
185	A	187	THR	0	-0.012	-0.030	10.515	-1.594	-1.594	0.000	0.000	0.000	0.000
186	A	188	ILE	0	-0.028	-0.013	9.480	1.128	1.128	0.000	0.000	0.000	0.000
187	A	189	ALA	0	0.040	0.019	13.870	0.953	0.953	0.000	0.000	0.000	0.000
188	A	190	VAL	0	-0.033	-0.033	16.370	-0.658	-0.658	0.000	0.000	0.000	0.000
189	A	191	ASN	0	-0.011	-0.023	18.883	0.790	0.790	0.000	0.000	0.000	0.000
190	A	192	THR	0	-0.049	-0.047	21.510	0.823	0.823	0.000	0.000	0.000	0.000
191	A	193	GLY	0	-0.003	0.012	24.244	0.724	0.724	0.000	0.000	0.000	0.000
192	A	194	PRO	0	-0.067	-0.032	27.346	-0.131	-0.131	0.000	0.000	0.000	0.000
193	A	195	LEU	0	0.016	0.011	27.326	0.557	0.557	0.000	0.000	0.000	0.000
194	A	196	ASP	-1	-0.862	-0.922	28.027	-20.146	-20.146	0.000	0.000	0.000	0.000
195	A	197	GLY	0	-0.008	-0.015	24.723	-0.474	-0.474	0.000	0.000	0.000	0.000
196	A	198	GLN	0	0.027	0.004	23.842	-1.445	-1.445	0.000	0.000	0.000	0.000
197	A	199	VAL	0	0.052	0.031	24.925	-0.578	-0.578	0.000	0.000	0.000	0.000
198	A	200	LEU	0	-0.028	-0.012	21.007	-0.495	-0.495	0.000	0.000	0.000	0.000
199	A	201	LEU	0	-0.023	-0.015	19.516	-1.258	-1.258	0.000	0.000	0.000	0.000
200	A	202	ASP	-1	-0.920	-0.962	21.612	-23.085	-23.085	0.000	0.000	0.000	0.000
201	A	203	ALA	0	-0.076	-0.030	22.083	0.191	0.191	0.000	0.000	0.000	0.000
202	A	204	GLY	0	-0.003	-0.006	19.373	-0.564	-0.564	0.000	0.000	0.000	0.000
203	A	205	ALA	0	-0.030	-0.019	16.352	-1.762	-1.762	0.000	0.000	0.000	0.000
204	A	206	ASP	-1	-0.884	-0.928	12.366	-40.695	-40.695	0.000	0.000	0.000	0.000
205	A	207	LEU	0	-0.056	-0.035	10.749	-0.647	-0.647	0.000	0.000	0.000	0.000
206	A	208	LEU	0	0.003	0.005	14.893	0.653	0.653	0.000	0.000	0.000	0.000
207	A	209	PHE	0	0.000	0.004	13.402	0.006	0.006	0.000	0.000	0.000	0.000
208	A	210	PRO	0	0.004	-0.001	18.570	0.715	0.715	0.000	0.000	0.000	0.000
209	A	211	SER	0	0.014	0.012	19.945	0.559	0.559	0.000	0.000	0.000	0.000
210	A	212	MET	0	0.057	0.038	15.370	-1.787	-1.787	0.000	0.000	0.000	0.000
211	A	213	GLN	0	-0.086	-0.043	16.467	-0.884	-0.884	0.000	0.000	0.000	0.000
212	A	214	THR	0	0.032	0.005	16.979	-1.406	-1.406	0.000	0.000	0.000	0.000
213	A	215	LEU	0	-0.007	0.020	11.612	-1.400	-1.400	0.000	0.000	0.000	0.000
214	A	216	CYS	0	-0.068	-0.022	12.728	-4.148	-4.148	0.000	0.000	0.000	0.000
215	A	217	ASP	-1	-0.843	-0.935	12.741	-34.150	-34.150	0.000	0.000	0.000	0.000
216	A	218	SER	0	-0.024	-0.026	13.139	-0.383	-0.383	0.000	0.000	0.000	0.000
217	A	219	TRP	0	0.005	0.000	5.553	-1.523	-1.523	0.000	0.000	0.000	0.000
218	A	220	ASP	-1	-0.783	-0.882	7.381	-61.467	-61.467	0.000	0.000	0.000	0.000
219	A	221	THR	0	-0.058	-0.026	8.049	-1.266	-1.266	0.000	0.000	0.000	0.000
220	A	222	ILE	0	-0.044	-0.020	8.293	0.085	0.085	0.000	0.000	0.000	0.000

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